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 1l9s_1_B 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 PHLTGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.033 0.000 1.274 4 A CA 0.000 52.074 52.037 0.062 0.000 0.836 4 A CB 0.000 19.069 19.000 0.115 0.000 0.831 5 T N -0.330 114.228 114.554 0.007 0.000 2.847 5 T HA 0.656 5.006 4.350 -0.000 0.000 0.279 5 T C 1.525 176.205 174.700 -0.033 0.000 0.984 5 T CA 0.287 62.383 62.100 -0.007 0.000 0.988 5 T CB 1.357 70.220 68.868 -0.009 0.000 1.040 5 T HN 1.998 nan 8.240 nan 0.000 0.528 6 A N 0.847 123.646 122.820 -0.036 0.000 1.908 6 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 6 A C 2.651 180.196 177.584 -0.066 0.000 1.181 6 A CA 2.040 54.043 52.037 -0.057 0.000 0.627 6 A CB -1.624 17.351 19.000 -0.041 0.000 0.818 6 A HN 1.263 nan 8.150 nan 0.000 0.445 7 A N -0.323 122.470 122.820 -0.046 0.000 1.902 7 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 7 A C 1.930 179.483 177.584 -0.052 0.000 1.181 7 A CA 1.764 53.774 52.037 -0.044 0.000 0.623 7 A CB -0.542 18.441 19.000 -0.030 0.000 0.818 7 A HN 0.650 nan 8.150 nan 0.000 0.443 8 E N -0.403 119.769 120.200 -0.047 0.000 2.072 8 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 8 E C 1.873 178.425 176.600 -0.081 0.000 0.985 8 E CA 1.187 57.560 56.400 -0.045 0.000 0.801 8 E CB -0.256 29.432 29.700 -0.020 0.000 0.750 8 E HN 0.705 nan 8.360 nan 0.000 0.452 9 I N 0.974 121.464 120.570 -0.134 0.000 2.252 9 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 9 I C 2.430 178.419 176.117 -0.213 0.000 1.102 9 I CA 0.821 61.962 61.300 -0.265 0.000 1.385 9 I CB -0.235 37.523 38.000 -0.404 0.000 1.064 9 I HN 0.071 nan 8.210 nan 0.000 0.414 10 A N 0.552 123.284 122.820 -0.147 0.000 2.121 10 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 10 A C 2.367 179.898 177.584 -0.088 0.000 1.154 10 A CA 1.512 53.481 52.037 -0.112 0.000 0.679 10 A CB -0.494 18.457 19.000 -0.083 0.000 0.795 10 A HN 0.433 nan 8.150 nan 0.000 0.458 11 A N -0.706 122.067 122.820 -0.079 0.000 2.132 11 A HA 0.418 4.738 4.320 -0.000 0.000 0.213 11 A C 0.933 178.484 177.584 -0.056 0.000 1.154 11 A CA -0.202 51.800 52.037 -0.057 0.000 0.753 11 A CB -0.265 18.709 19.000 -0.044 0.000 0.826 11 A HN 0.423 nan 8.150 nan 0.000 0.469 12 L N 1.617 122.797 121.223 -0.072 0.000 2.467 12 L HA 0.183 4.523 4.340 -0.000 0.000 0.270 12 L C -1.809 175.029 176.870 -0.054 0.000 1.205 12 L CA -1.628 53.179 54.840 -0.055 0.000 0.828 12 L CB 0.120 42.143 42.059 -0.061 0.000 1.101 12 L HN 0.179 nan 8.230 nan 0.000 0.479 13 P HA 0.189 nan 4.420 nan 0.000 0.274 13 P C -1.157 176.113 177.300 -0.050 0.000 1.231 13 P CA -0.311 62.764 63.100 -0.041 0.000 0.790 13 P CB 0.790 32.471 31.700 -0.032 0.000 0.951 14 R N 1.330 121.794 120.500 -0.059 0.000 2.740 14 R HA 0.401 4.741 4.340 -0.000 0.000 0.282 14 R C -0.117 176.134 176.300 -0.082 0.000 0.969 14 R CA -0.732 55.324 56.100 -0.074 0.000 0.918 14 R CB 2.102 32.354 30.300 -0.080 0.000 1.175 14 R HN 0.573 nan 8.270 nan 0.000 0.464 15 Q N 0.987 120.720 119.800 -0.111 0.000 2.275 15 Q HA 0.365 4.705 4.340 -0.000 0.000 0.266 15 Q C -1.199 174.679 176.000 -0.203 0.000 1.002 15 Q CA -1.174 54.553 55.803 -0.127 0.000 0.761 15 Q CB 2.072 30.749 28.738 -0.101 0.000 1.255 15 Q HN 0.185 nan 8.270 nan 0.000 0.446 16 K N 2.473 122.766 120.400 -0.178 0.000 2.312 16 K HA 0.356 4.676 4.320 -0.000 0.000 0.287 16 K C -1.360 175.090 176.600 -0.250 0.000 1.062 16 K CA -0.304 55.853 56.287 -0.217 0.000 0.934 16 K CB 1.079 33.499 32.500 -0.133 0.000 1.027 16 K HN 0.561 nan 8.250 nan 0.000 0.478 17 V N 4.244 123.914 119.914 -0.406 0.000 2.483 17 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 17 V C -0.465 175.502 176.094 -0.212 0.000 1.035 17 V CA -0.893 61.175 62.300 -0.387 0.000 0.896 17 V CB 1.529 32.919 31.823 -0.722 0.000 0.986 17 V HN 0.727 nan 8.190 nan 0.000 0.447 18 E N 3.764 123.904 120.200 -0.101 0.000 2.130 18 E HA 0.463 4.813 4.350 -0.000 0.000 0.284 18 E C -0.477 176.162 176.600 0.065 0.000 1.018 18 E CA -0.079 56.322 56.400 0.001 0.000 0.817 18 E CB 0.971 30.683 29.700 0.020 0.000 1.078 18 E HN 0.489 nan 8.360 nan 0.000 0.396 19 L N 2.727 124.029 121.223 0.131 0.000 2.464 19 L HA 0.330 4.670 4.340 -0.000 0.000 0.264 19 L C 0.139 177.132 176.870 0.205 0.000 1.199 19 L CA -0.523 54.444 54.840 0.211 0.000 0.818 19 L CB 0.413 42.602 42.059 0.216 0.000 1.102 19 L HN 0.329 nan 8.230 nan 0.000 0.473 20 V N -2.263 117.804 119.914 0.255 0.000 3.001 20 V HA 0.522 4.642 4.120 -0.000 0.000 0.314 20 V C -0.755 175.486 176.094 0.245 0.000 1.099 20 V CA -1.118 61.318 62.300 0.227 0.000 0.989 20 V CB 1.965 33.931 31.823 0.238 0.000 1.040 20 V HN 0.531 nan 8.190 nan 0.000 0.434 21 D N 2.851 123.391 120.400 0.234 0.000 2.382 21 D HA 0.406 5.046 4.640 -0.000 0.000 0.245 21 D C -2.482 173.977 176.300 0.266 0.000 1.120 21 D CA -1.102 53.035 54.000 0.228 0.000 0.890 21 D CB 1.163 42.077 40.800 0.190 0.000 1.201 21 D HN 0.492 nan 8.370 nan 0.000 0.433 22 P HA 0.074 nan 4.420 nan 0.000 0.270 22 P C -1.813 175.470 177.300 -0.028 0.000 1.223 22 P CA -0.869 62.285 63.100 0.090 0.000 0.785 22 P CB 0.223 31.927 31.700 0.006 0.000 0.923 23 P HA 0.025 nan 4.420 nan 0.000 0.249 23 P C -0.299 176.880 177.300 -0.203 0.000 1.241 23 P CA 0.440 63.368 63.100 -0.286 0.000 0.781 23 P CB 0.027 31.459 31.700 -0.447 0.000 1.088 24 F N -0.066 119.993 119.950 0.181 0.000 2.378 24 F HA 0.284 4.811 4.527 0.000 0.000 0.319 24 F C 1.091 176.974 175.800 0.138 0.000 1.155 24 F CA -0.611 57.476 58.000 0.146 0.000 1.157 24 F CB 0.501 39.570 39.000 0.115 0.000 1.252 24 F HN -0.366 nan 8.300 nan 0.000 0.550 25 V N 0.394 120.481 119.914 0.287 0.000 2.656 25 V HA 0.202 4.322 4.120 -0.000 0.000 0.307 25 V C -0.117 176.096 176.094 0.199 0.000 1.051 25 V CA -1.108 61.294 62.300 0.170 0.000 0.893 25 V CB 1.543 33.402 31.823 0.060 0.000 0.999 25 V HN 0.806 nan 8.190 nan 0.000 0.426 26 H N 2.794 122.007 119.070 0.239 0.000 2.929 26 H HA 0.418 4.974 4.556 -0.000 0.000 0.358 26 H C 0.240 175.748 175.328 0.299 0.000 1.111 26 H CA 0.046 56.234 56.048 0.233 0.000 1.409 26 H CB 0.855 30.755 29.762 0.229 0.000 1.373 26 H HN 0.803 nan 8.280 nan 0.000 0.610 27 A N 3.634 126.677 122.820 0.372 0.000 2.540 27 A HA 0.172 4.492 4.320 -0.000 0.000 0.239 27 A C 0.166 177.971 177.584 0.369 0.000 1.061 27 A CA 0.382 52.563 52.037 0.240 0.000 0.758 27 A CB -0.289 18.794 19.000 0.139 0.000 0.991 27 A HN 1.038 nan 8.150 nan 0.000 0.502 28 H N -0.346 118.808 119.070 0.139 0.000 2.948 28 H HA 0.683 5.239 4.556 -0.000 0.000 0.315 28 H C -1.229 174.167 175.328 0.114 0.000 1.360 28 H CA -0.264 55.878 56.048 0.157 0.000 1.125 28 H CB 0.907 30.741 29.762 0.120 0.000 1.844 28 H HN 0.585 nan 8.280 nan 0.000 0.529 29 S N -0.422 115.409 115.700 0.218 0.000 2.472 29 S HA 0.180 4.650 4.470 -0.000 0.000 0.303 29 S C 0.745 175.504 174.600 0.265 0.000 1.099 29 S CA -0.495 57.767 58.200 0.104 0.000 1.077 29 S CB 1.698 64.941 63.200 0.070 0.000 1.031 29 S HN 0.653 nan 8.310 nan 0.000 0.487 30 Q N 1.982 121.831 119.800 0.081 0.000 2.046 30 Q HA 0.033 4.373 4.340 -0.000 0.000 0.200 30 Q C 0.167 176.298 176.000 0.220 0.000 0.975 30 Q CA 1.052 56.918 55.803 0.105 0.000 0.836 30 Q CB -0.010 28.604 28.738 -0.206 0.000 0.896 30 Q HN 0.553 nan 8.270 nan 0.000 0.428 31 V N 1.517 121.468 119.914 0.061 0.000 2.546 31 V HA 0.289 4.409 4.120 -0.000 0.000 0.284 31 V C -0.003 176.002 176.094 -0.150 0.000 1.050 31 V CA -0.653 61.647 62.300 0.000 0.000 0.981 31 V CB 1.062 32.863 31.823 -0.037 0.000 0.990 31 V HN 0.258 nan 8.190 nan 0.000 0.474 32 A N 4.568 127.159 122.820 -0.382 0.000 2.511 32 A HA 0.283 4.603 4.320 -0.000 0.000 0.242 32 A C 0.293 177.708 177.584 -0.281 0.000 1.069 32 A CA -0.152 51.486 52.037 -0.666 0.000 0.763 32 A CB -0.074 18.565 19.000 -0.601 0.000 1.001 32 A HN 0.881 nan 8.150 nan 0.000 0.498 33 E N 1.605 121.671 120.200 -0.223 0.000 2.081 33 E HA 0.493 4.843 4.350 -0.000 0.000 0.276 33 E C 0.634 177.178 176.600 -0.093 0.000 0.950 33 E CA 0.371 56.702 56.400 -0.114 0.000 0.776 33 E CB 1.015 30.671 29.700 -0.073 0.000 1.094 33 E HN 1.337 nan 8.360 nan 0.000 0.402 34 G N 2.396 111.151 108.800 -0.074 0.000 2.660 34 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.215 34 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.215 34 G C 0.245 175.114 174.900 -0.051 0.000 1.345 34 G CA -0.741 44.328 45.100 -0.053 0.000 0.877 34 G HN 0.713 nan 8.290 nan 0.000 0.549 35 G N -0.357 108.425 108.800 -0.031 0.000 2.543 35 G HA2 0.717 4.677 3.960 -0.000 0.000 0.290 35 G HA3 0.717 4.677 3.960 -0.000 0.000 0.290 35 G C -2.207 172.689 174.900 -0.006 0.000 1.310 35 G CA -0.386 44.703 45.100 -0.018 0.000 1.025 35 G HN 0.708 nan 8.290 nan 0.000 0.502 36 P HA 0.135 nan 4.420 nan 0.000 0.264 36 P C -0.437 176.900 177.300 0.061 0.000 1.179 36 P CA 0.618 63.748 63.100 0.050 0.000 0.763 36 P CB 0.455 32.207 31.700 0.087 0.000 0.806 37 K N 0.649 121.095 120.400 0.076 0.000 2.480 37 K HA 0.559 4.879 4.320 -0.000 0.000 0.258 37 K C -1.316 175.334 176.600 0.084 0.000 0.990 37 K CA -1.091 55.227 56.287 0.050 0.000 0.857 37 K CB 1.995 34.502 32.500 0.012 0.000 1.384 37 K HN -0.015 nan 8.250 nan 0.000 0.446 38 V N 2.488 122.411 119.914 0.015 0.000 2.318 38 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 38 V C -0.508 175.543 176.094 -0.071 0.000 1.030 38 V CA -0.768 61.527 62.300 -0.008 0.000 0.844 38 V CB 1.167 32.940 31.823 -0.085 0.000 1.015 38 V HN 0.413 nan 8.190 nan 0.000 0.460 39 V N 5.378 125.240 119.914 -0.087 0.000 2.406 39 V HA 0.331 4.451 4.120 -0.000 0.000 0.272 39 V C 0.272 176.165 176.094 -0.334 0.000 1.043 39 V CA -0.600 61.567 62.300 -0.221 0.000 0.915 39 V CB 1.071 32.800 31.823 -0.157 0.000 0.988 39 V HN 0.868 nan 8.190 nan 0.000 0.466 40 E N 4.548 124.483 120.200 -0.442 0.000 2.197 40 E HA 0.635 4.985 4.350 -0.000 0.000 0.281 40 E C -1.351 174.898 176.600 -0.585 0.000 0.995 40 E CA -0.240 55.948 56.400 -0.354 0.000 0.808 40 E CB 1.589 31.167 29.700 -0.203 0.000 1.093 40 E HN 0.547 nan 8.360 nan 0.000 0.394 41 F N 0.377 120.292 119.950 -0.058 0.000 2.588 41 F HA 0.456 4.983 4.527 -0.000 0.000 0.314 41 F C 0.127 175.917 175.800 -0.017 0.000 1.069 41 F CA -0.758 57.214 58.000 -0.047 0.000 0.931 41 F CB 2.497 41.471 39.000 -0.043 0.000 1.260 41 F HN 0.160 nan 8.300 nan 0.000 0.465 42 T N 3.334 118.007 114.554 0.198 0.000 2.881 42 T HA 0.652 5.002 4.350 -0.000 0.000 0.290 42 T C -0.759 174.018 174.700 0.128 0.000 1.000 42 T CA -0.636 61.540 62.100 0.128 0.000 0.978 42 T CB 1.228 70.144 68.868 0.079 0.000 0.997 42 T HN 0.415 nan 8.240 nan 0.000 0.443 43 M N 2.905 122.575 119.600 0.117 0.000 2.326 43 M HA 0.482 4.962 4.480 -0.000 0.000 0.292 43 M C -1.170 175.208 176.300 0.131 0.000 1.081 43 M CA -0.959 54.419 55.300 0.128 0.000 0.919 43 M CB 2.557 35.236 32.600 0.131 0.000 1.634 43 M HN 0.244 nan 8.290 nan 0.000 0.451 44 V N 4.294 124.276 119.914 0.113 0.000 2.427 44 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 44 V C -0.025 176.108 176.094 0.064 0.000 1.034 44 V CA -0.602 61.747 62.300 0.082 0.000 0.893 44 V CB 1.673 33.531 31.823 0.060 0.000 0.982 44 V HN 0.692 nan 8.190 nan 0.000 0.452 45 I N 4.751 125.329 120.570 0.014 0.000 2.441 45 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 45 I C 0.181 176.231 176.117 -0.112 0.000 1.049 45 I CA 0.018 61.247 61.300 -0.119 0.000 1.381 45 I CB 0.634 38.469 38.000 -0.275 0.000 1.409 45 I HN 0.514 nan 8.210 nan 0.000 0.523 46 E N 6.365 126.487 120.200 -0.130 0.000 2.191 46 E HA 0.305 4.655 4.350 -0.000 0.000 0.263 46 E C -1.008 175.524 176.600 -0.112 0.000 0.881 46 E CA -0.567 55.783 56.400 -0.082 0.000 0.757 46 E CB 1.775 31.455 29.700 -0.032 0.000 1.147 46 E HN 0.496 nan 8.360 nan 0.000 0.414 47 E N 3.083 123.237 120.200 -0.077 0.000 2.152 47 E HA 0.192 4.542 4.350 -0.000 0.000 0.285 47 E C -0.159 176.434 176.600 -0.011 0.000 1.043 47 E CA -0.130 56.236 56.400 -0.057 0.000 0.839 47 E CB 0.781 30.477 29.700 -0.007 0.000 1.069 47 E HN 0.307 nan 8.360 nan 0.000 0.399 48 K N 1.820 122.211 120.400 -0.014 0.000 2.532 48 K HA 0.444 4.764 4.320 -0.000 0.000 0.265 48 K C -0.957 175.623 176.600 -0.034 0.000 0.948 48 K CA -1.108 55.177 56.287 -0.004 0.000 0.842 48 K CB 1.740 34.227 32.500 -0.022 0.000 1.392 48 K HN 0.040 nan 8.250 nan 0.000 0.436 49 K N 2.283 122.646 120.400 -0.062 0.000 2.276 49 K HA 0.380 4.700 4.320 -0.000 0.000 0.283 49 K C -0.023 176.484 176.600 -0.155 0.000 1.044 49 K CA -0.476 55.699 56.287 -0.186 0.000 0.944 49 K CB 0.550 32.931 32.500 -0.198 0.000 1.012 49 K HN 0.619 nan 8.250 nan 0.000 0.472 50 I N -1.445 119.003 120.570 -0.203 0.000 2.828 50 I HA 0.472 4.642 4.170 -0.000 0.000 0.302 50 I C -0.750 175.236 176.117 -0.219 0.000 1.101 50 I CA -1.378 59.819 61.300 -0.171 0.000 1.031 50 I CB 1.927 39.839 38.000 -0.146 0.000 1.231 50 I HN 0.104 nan 8.210 nan 0.000 0.427 51 V N 5.093 124.904 119.914 -0.171 0.000 2.394 51 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 51 V C 0.912 176.890 176.094 -0.193 0.000 1.031 51 V CA -0.384 61.808 62.300 -0.181 0.000 0.881 51 V CB 1.452 33.205 31.823 -0.117 0.000 0.982 51 V HN 0.803 nan 8.190 nan 0.000 0.451 52 I N 0.494 120.901 120.570 -0.272 0.000 4.018 52 I HA 0.468 4.638 4.170 -0.000 0.000 0.337 52 I C 0.019 176.051 176.117 -0.141 0.000 1.327 52 I CA -0.098 61.051 61.300 -0.251 0.000 1.100 52 I CB 0.365 38.082 38.000 -0.473 0.000 1.025 52 I HN 0.678 nan 8.210 nan 0.000 0.396 53 D N -1.496 118.840 120.400 -0.106 0.000 2.639 53 D HA 0.152 4.792 4.640 -0.000 0.000 0.271 53 D C -0.244 176.044 176.300 -0.020 0.000 1.254 53 D CA -0.561 53.424 54.000 -0.025 0.000 0.810 53 D CB 0.632 41.466 40.800 0.056 0.000 1.351 53 D HN -0.217 nan 8.370 nan 0.000 0.427 54 D N -0.324 120.076 120.400 0.000 0.000 2.310 54 D HA 0.051 4.691 4.640 -0.000 0.000 0.212 54 D C 1.778 178.083 176.300 0.009 0.000 0.965 54 D CA 1.518 55.518 54.000 0.001 0.000 0.879 54 D CB -0.217 40.587 40.800 0.007 0.000 0.921 54 D HN 0.513 nan 8.370 nan 0.000 0.510 55 A N -0.355 122.480 122.820 0.026 0.000 2.067 55 A HA 0.344 4.664 4.320 -0.000 0.000 0.217 55 A C 1.852 179.448 177.584 0.020 0.000 1.156 55 A CA 1.334 53.395 52.037 0.039 0.000 0.683 55 A CB -0.114 18.940 19.000 0.090 0.000 0.808 55 A HN 0.271 nan 8.150 nan 0.000 0.455 56 G N -1.758 107.038 108.800 -0.007 0.000 2.138 56 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.193 56 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.193 56 G C 0.250 175.112 174.900 -0.062 0.000 0.998 56 G CA 0.114 45.193 45.100 -0.035 0.000 0.668 56 G HN 0.561 nan 8.290 nan 0.000 0.516 57 T N 1.506 116.013 114.554 -0.078 0.000 2.908 57 T HA 0.367 4.717 4.350 -0.000 0.000 0.301 57 T C 0.422 174.974 174.700 -0.246 0.000 1.019 57 T CA 0.705 62.711 62.100 -0.158 0.000 1.152 57 T CB 1.090 69.766 68.868 -0.320 0.000 0.966 57 T HN 0.453 nan 8.240 nan 0.000 0.540 58 E N 1.347 121.415 120.200 -0.221 0.000 2.212 58 E HA 0.635 4.985 4.350 -0.000 0.000 0.270 58 E C -0.921 175.484 176.600 -0.326 0.000 0.956 58 E CA -0.863 55.378 56.400 -0.265 0.000 0.825 58 E CB 1.905 31.476 29.700 -0.215 0.000 1.167 58 E HN 0.239 nan 8.360 nan 0.000 0.400 59 V N 2.207 121.880 119.914 -0.402 0.000 2.760 59 V HA 0.125 4.245 4.120 -0.000 0.000 0.309 59 V C -0.846 175.038 176.094 -0.350 0.000 1.077 59 V CA -0.831 61.234 62.300 -0.392 0.000 0.910 59 V CB 1.996 33.414 31.823 -0.675 0.000 1.008 59 V HN 0.692 nan 8.190 nan 0.000 0.424 60 H N 3.582 122.591 119.070 -0.100 0.000 3.008 60 H HA 0.487 5.043 4.556 -0.000 0.000 0.268 60 H C 0.419 175.667 175.328 -0.134 0.000 1.323 60 H CA 0.189 56.189 56.048 -0.081 0.000 1.401 60 H CB 1.089 30.836 29.762 -0.024 0.000 1.556 60 H HN 0.790 nan 8.280 nan 0.000 0.502 61 A N 3.955 126.729 122.820 -0.076 0.000 2.351 61 A HA 0.411 4.731 4.320 -0.000 0.000 0.257 61 A C 0.439 177.949 177.584 -0.122 0.000 1.087 61 A CA -0.388 51.601 52.037 -0.079 0.000 0.798 61 A CB 0.464 19.432 19.000 -0.053 0.000 1.033 61 A HN 0.714 nan 8.150 nan 0.000 0.488 62 M N 2.179 121.670 119.600 -0.182 0.000 2.027 62 M HA 0.448 4.928 4.480 -0.000 0.000 0.329 62 M C -0.208 175.921 176.300 -0.286 0.000 0.971 62 M CA 0.033 55.158 55.300 -0.293 0.000 0.933 62 M CB 1.467 33.833 32.600 -0.389 0.000 1.392 62 M HN 0.736 nan 8.290 nan 0.000 0.394 63 A N 3.159 125.833 122.820 -0.243 0.000 2.304 63 A HA 0.767 5.087 4.320 -0.000 0.000 0.314 63 A C -0.924 176.586 177.584 -0.123 0.000 1.187 63 A CA -0.515 51.436 52.037 -0.143 0.000 0.810 63 A CB 0.462 19.442 19.000 -0.034 0.000 1.183 63 A HN 0.657 nan 8.150 nan 0.000 0.487 64 F N 2.272 122.225 119.950 0.004 0.000 2.543 64 F HA 0.163 4.690 4.527 -0.000 0.000 0.375 64 F C 1.430 177.264 175.800 0.058 0.000 1.075 64 F CA 1.164 59.187 58.000 0.039 0.000 1.225 64 F CB 0.261 39.346 39.000 0.142 0.000 1.099 64 F HN 0.843 nan 8.300 nan 0.000 0.561 65 N N 2.069 120.907 118.700 0.231 0.000 2.753 65 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 65 N C 0.978 176.558 175.510 0.115 0.000 1.097 65 N CA 1.349 54.496 53.050 0.162 0.000 0.786 65 N CB -1.105 37.491 38.487 0.183 0.000 1.137 65 N HN 1.122 nan 8.380 nan 0.000 0.566 66 G N -2.500 106.349 108.800 0.081 0.000 2.162 66 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 66 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 66 G C 0.152 175.086 174.900 0.056 0.000 0.976 66 G CA 1.503 46.632 45.100 0.048 0.000 0.655 66 G HN 1.422 nan 8.290 nan 0.000 0.533 67 T N -2.948 111.659 114.554 0.088 0.000 2.916 67 T HA 0.734 5.083 4.350 -0.000 0.000 0.292 67 T C -0.731 174.022 174.700 0.088 0.000 1.055 67 T CA -0.477 61.673 62.100 0.083 0.000 1.009 67 T CB 3.031 71.959 68.868 0.099 0.000 1.118 67 T HN 0.859 nan 8.240 nan 0.000 0.497 68 V N 3.672 123.623 119.914 0.062 0.000 2.409 68 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 68 V C -2.130 173.964 176.094 0.001 0.000 1.017 68 V CA -1.796 60.535 62.300 0.052 0.000 0.841 68 V CB 1.501 33.380 31.823 0.093 0.000 1.003 68 V HN 0.859 nan 8.190 nan 0.000 0.426 69 P HA 0.235 nan 4.420 nan 0.000 0.275 69 P C 0.331 177.697 177.300 0.110 0.000 1.266 69 P CA 0.014 63.114 63.100 -0.001 0.000 0.793 69 P CB 1.019 32.665 31.700 -0.089 0.000 1.074 70 G N 0.544 109.443 108.800 0.165 0.000 2.636 70 G HA2 0.303 4.263 3.960 -0.000 0.000 0.246 70 G HA3 0.303 4.263 3.960 -0.000 0.000 0.246 70 G C -2.258 172.818 174.900 0.292 0.000 1.216 70 G CA -0.987 44.286 45.100 0.288 0.000 0.854 70 G HN 0.429 nan 8.290 nan 0.000 0.572 71 P HA 0.098 nan 4.420 nan 0.000 0.272 71 P C -0.470 176.955 177.300 0.208 0.000 1.230 71 P CA -0.501 62.761 63.100 0.270 0.000 0.788 71 P CB 1.169 33.004 31.700 0.224 0.000 0.949 72 L N 2.775 124.063 121.223 0.108 0.000 2.281 72 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 72 L C 0.227 177.090 176.870 -0.011 0.000 1.074 72 L CA 0.025 54.790 54.840 -0.125 0.000 0.817 72 L CB -0.068 41.812 42.059 -0.298 0.000 1.168 72 L HN 0.306 nan 8.230 nan 0.000 0.434 73 M N 4.979 124.525 119.600 -0.089 0.000 2.238 73 M HA 0.468 4.947 4.480 -0.000 0.000 0.350 73 M C -1.002 175.292 176.300 -0.010 0.000 1.138 73 M CA -0.608 54.571 55.300 -0.201 0.000 1.040 73 M CB 1.707 33.793 32.600 -0.856 0.000 1.639 73 M HN 0.284 nan 8.290 nan 0.000 0.451 74 V N 4.493 124.592 119.914 0.309 0.000 2.487 74 V HA 0.741 4.861 4.120 -0.000 0.000 0.298 74 V C -0.271 175.962 176.094 0.231 0.000 1.028 74 V CA -0.696 61.638 62.300 0.057 0.000 0.860 74 V CB 1.645 33.249 31.823 -0.364 0.000 0.991 74 V HN 0.760 nan 8.190 nan 0.000 0.427 75 V N 1.909 121.856 119.914 0.055 0.000 3.165 75 V HA 0.754 4.874 4.120 -0.000 0.000 0.309 75 V C -1.150 174.874 176.094 -0.117 0.000 1.267 75 V CA -0.844 61.500 62.300 0.073 0.000 1.067 75 V CB 2.345 34.214 31.823 0.076 0.000 1.082 75 V HN 0.835 nan 8.190 nan 0.000 0.451 76 H N -0.354 118.746 119.070 0.050 0.000 2.670 76 H HA 0.573 5.129 4.556 -0.000 0.000 0.361 76 H C -0.259 175.074 175.328 0.009 0.000 1.169 76 H CA -0.303 55.771 56.048 0.044 0.000 1.198 76 H CB 1.369 31.154 29.762 0.038 0.000 1.700 76 H HN 0.915 nan 8.280 nan 0.000 0.542 77 Q N 1.247 121.129 119.800 0.137 0.000 2.283 77 Q HA -0.111 4.229 4.340 -0.000 0.000 0.301 77 Q C -0.375 175.629 176.000 0.006 0.000 1.063 77 Q CA 0.732 56.571 55.803 0.061 0.000 0.952 77 Q CB 0.136 28.923 28.738 0.082 0.000 1.166 77 Q HN 0.726 nan 8.270 nan 0.000 0.381 78 D N 1.587 121.936 120.400 -0.084 0.000 3.006 78 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 78 D C -0.848 175.309 176.300 -0.239 0.000 1.075 78 D CA 1.116 55.014 54.000 -0.170 0.000 1.000 78 D CB -0.598 40.152 40.800 -0.083 0.000 1.097 78 D HN 0.585 nan 8.370 nan 0.000 0.426 79 D N -0.957 119.342 120.400 -0.169 0.000 2.383 79 D HA 0.338 4.978 4.640 -0.000 0.000 0.248 79 D C 0.235 176.340 176.300 -0.326 0.000 1.170 79 D CA 0.115 54.053 54.000 -0.104 0.000 0.977 79 D CB 0.357 41.152 40.800 -0.009 0.000 1.120 79 D HN -0.011 nan 8.370 nan 0.000 0.481 80 Y N 0.002 120.203 120.300 -0.165 0.000 2.377 80 Y HA 0.412 4.962 4.550 0.000 0.000 0.339 80 Y C 0.040 175.734 175.900 -0.342 0.000 1.011 80 Y CA -0.802 57.132 58.100 -0.276 0.000 1.093 80 Y CB 1.412 39.755 38.460 -0.195 0.000 1.201 80 Y HN 0.096 nan 8.280 nan 0.000 0.455 81 L N 3.493 124.405 121.223 -0.519 0.000 2.272 81 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 81 L C -0.652 176.020 176.870 -0.330 0.000 1.032 81 L CA -0.411 54.163 54.840 -0.444 0.000 0.810 81 L CB 0.986 42.552 42.059 -0.822 0.000 1.205 81 L HN 0.730 nan 8.230 nan 0.000 0.422 82 E N 5.829 125.979 120.200 -0.083 0.000 2.141 82 E HA 0.294 4.644 4.350 -0.000 0.000 0.259 82 E C -1.575 175.067 176.600 0.070 0.000 0.883 82 E CA -0.530 55.854 56.400 -0.026 0.000 0.744 82 E CB 1.344 31.019 29.700 -0.041 0.000 1.150 82 E HN 0.573 nan 8.360 nan 0.000 0.420 83 L N 4.423 125.709 121.223 0.105 0.000 2.282 83 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 83 L C -0.731 176.217 176.870 0.128 0.000 1.033 83 L CA -0.301 54.640 54.840 0.168 0.000 0.807 83 L CB 1.664 43.863 42.059 0.234 0.000 1.209 83 L HN 0.552 nan 8.230 nan 0.000 0.423 84 T N 5.946 120.568 114.554 0.113 0.000 2.733 84 T HA 0.351 4.701 4.350 -0.000 0.000 0.294 84 T C -0.349 174.412 174.700 0.103 0.000 0.956 84 T CA -0.229 61.925 62.100 0.089 0.000 0.987 84 T CB 0.981 69.888 68.868 0.065 0.000 0.920 84 T HN 0.317 nan 8.240 nan 0.000 0.470 85 L N 5.847 127.135 121.223 0.108 0.000 2.313 85 L HA 0.652 4.992 4.340 -0.000 0.000 0.283 85 L C -1.049 175.886 176.870 0.108 0.000 1.013 85 L CA -0.503 54.411 54.840 0.123 0.000 0.816 85 L CB 0.735 42.883 42.059 0.147 0.000 1.236 85 L HN 0.595 nan 8.230 nan 0.000 0.419 86 I N 4.572 125.204 120.570 0.104 0.000 2.406 86 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 86 I C -0.501 175.663 176.117 0.078 0.000 0.999 86 I CA -0.587 60.763 61.300 0.083 0.000 1.124 86 I CB 1.725 39.766 38.000 0.068 0.000 1.289 86 I HN 0.554 nan 8.210 nan 0.000 0.441 87 N N 8.283 127.031 118.700 0.080 0.000 2.621 87 N HA 0.412 5.152 4.740 -0.000 0.000 0.237 87 N C -2.737 172.815 175.510 0.071 0.000 0.997 87 N CA -2.200 50.904 53.050 0.089 0.000 0.918 87 N CB 1.121 39.689 38.487 0.136 0.000 1.122 87 N HN 0.127 nan 8.380 nan 0.000 0.510 88 P HA 0.007 nan 4.420 nan 0.000 0.267 88 P C 0.590 177.917 177.300 0.046 0.000 1.200 88 P CA 0.114 63.240 63.100 0.044 0.000 0.772 88 P CB 0.499 32.219 31.700 0.034 0.000 0.855 89 E N 0.695 120.917 120.200 0.037 0.000 2.409 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 89 E C 0.780 177.399 176.600 0.032 0.000 1.024 89 E CA 1.398 57.818 56.400 0.033 0.000 0.861 89 E CB -0.814 28.902 29.700 0.027 0.000 0.788 89 E HN 0.483 nan 8.360 nan 0.000 0.521 90 T N -1.572 113.000 114.554 0.031 0.000 3.055 90 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 90 T C 0.863 175.583 174.700 0.034 0.000 1.111 90 T CA -0.070 62.047 62.100 0.029 0.000 1.118 90 T CB -0.174 68.709 68.868 0.026 0.000 0.909 90 T HN -0.039 nan 8.240 nan 0.000 0.501 91 N N 2.075 120.802 118.700 0.045 0.000 2.381 91 N HA 0.263 5.003 4.740 -0.000 0.000 0.254 91 N C 1.361 176.903 175.510 0.053 0.000 1.264 91 N CA 0.609 53.696 53.050 0.062 0.000 0.942 91 N CB 1.324 39.875 38.487 0.108 0.000 1.190 91 N HN 0.493 nan 8.380 nan 0.000 0.495 92 T N -3.041 111.545 114.554 0.052 0.000 2.975 92 T HA 0.354 4.704 4.350 -0.000 0.000 0.257 92 T C 0.622 175.327 174.700 0.008 0.000 1.003 92 T CA 0.002 62.118 62.100 0.027 0.000 0.932 92 T CB 0.014 68.894 68.868 0.020 0.000 1.087 92 T HN 0.197 nan 8.240 nan 0.000 0.512 93 L N 1.595 122.809 121.223 -0.014 0.000 2.322 93 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 93 L C 0.155 176.846 176.870 -0.297 0.000 1.012 93 L CA -1.423 53.334 54.840 -0.137 0.000 0.815 93 L CB 1.920 43.867 42.059 -0.186 0.000 1.295 93 L HN 0.156 nan 8.230 nan 0.000 0.438 94 M N 1.861 121.309 119.600 -0.254 0.000 2.235 94 M HA 0.318 4.798 4.480 -0.000 0.000 0.351 94 M C -1.096 174.963 176.300 -0.402 0.000 1.178 94 M CA 0.336 55.512 55.300 -0.206 0.000 1.143 94 M CB 0.355 32.898 32.600 -0.096 0.000 1.530 94 M HN 0.540 nan 8.290 nan 0.000 0.461 95 H N 2.727 121.825 119.070 0.047 0.000 2.949 95 H HA 0.606 5.162 4.556 -0.000 0.000 0.356 95 H C -0.941 174.408 175.328 0.036 0.000 1.212 95 H CA -0.655 55.414 56.048 0.034 0.000 1.136 95 H CB 1.927 31.698 29.762 0.016 0.000 1.869 95 H HN 0.807 nan 8.280 nan 0.000 0.556 96 N N 0.373 119.191 118.700 0.196 0.000 3.449 96 N HA 0.386 5.126 4.740 -0.000 0.000 0.312 96 N C -1.462 174.170 175.510 0.203 0.000 1.582 96 N CA -0.699 52.444 53.050 0.156 0.000 0.850 96 N CB 1.924 40.461 38.487 0.083 0.000 1.822 96 N HN 0.633 nan 8.380 nan 0.000 0.577 97 I N -0.672 119.963 120.570 0.108 0.000 2.692 97 I HA 0.352 4.522 4.170 -0.000 0.000 0.293 97 I C -1.883 174.153 176.117 -0.134 0.000 1.200 97 I CA -0.488 60.806 61.300 -0.010 0.000 1.036 97 I CB 1.971 39.856 38.000 -0.191 0.000 1.258 97 I HN 0.588 nan 8.210 nan 0.000 0.421 98 D N 7.243 127.472 120.400 -0.285 0.000 2.440 98 D HA 0.329 4.969 4.640 -0.000 0.000 0.239 98 D C -1.545 174.545 176.300 -0.349 0.000 1.084 98 D CA -0.051 53.780 54.000 -0.281 0.000 0.843 98 D CB 0.831 41.384 40.800 -0.412 0.000 1.097 98 D HN 0.229 nan 8.370 nan 0.000 0.531 99 F N 2.876 122.679 119.950 -0.245 0.000 2.371 99 F HA 0.248 4.775 4.527 -0.000 0.000 0.363 99 F C 1.860 177.562 175.800 -0.164 0.000 1.122 99 F CA -0.506 57.333 58.000 -0.267 0.000 1.129 99 F CB 1.116 39.772 39.000 -0.574 0.000 1.173 99 F HN 0.511 nan 8.300 nan 0.000 0.489 100 H N 1.952 121.047 119.070 0.042 0.000 2.545 100 H HA -0.078 4.478 4.556 -0.000 0.000 0.282 100 H C 1.826 177.098 175.328 -0.094 0.000 1.020 100 H CA 0.515 56.606 56.048 0.073 0.000 1.243 100 H CB 0.476 30.390 29.762 0.252 0.000 1.377 100 H HN 0.745 nan 8.280 nan 0.000 0.581 101 A N 0.924 123.585 122.820 -0.265 0.000 2.169 101 A HA 0.309 4.629 4.320 -0.000 0.000 0.212 101 A C 1.376 178.584 177.584 -0.627 0.000 1.153 101 A CA 0.438 51.886 52.037 -0.982 0.000 0.756 101 A CB 0.043 18.534 19.000 -0.849 0.000 0.813 101 A HN 0.309 nan 8.150 nan 0.000 0.471 102 A N -0.777 121.646 122.820 -0.661 0.000 2.264 102 A HA 0.625 4.945 4.320 -0.000 0.000 0.304 102 A C -0.034 177.368 177.584 -0.303 0.000 1.100 102 A CA -0.157 51.447 52.037 -0.721 0.000 0.839 102 A CB 0.434 18.660 19.000 -1.290 0.000 1.121 102 A HN 0.151 nan 8.150 nan 0.000 0.496 103 T N 0.505 114.949 114.554 -0.184 0.000 2.815 103 T HA 0.676 5.026 4.350 -0.000 0.000 0.289 103 T C -0.014 174.654 174.700 -0.053 0.000 1.000 103 T CA 0.511 62.560 62.100 -0.085 0.000 0.958 103 T CB 0.910 69.754 68.868 -0.041 0.000 0.944 103 T HN 2.155 nan 8.240 nan 0.000 0.442 104 G N 1.891 110.666 108.800 -0.042 0.000 2.484 104 G HA2 0.436 4.396 3.960 -0.000 0.000 0.685 104 G HA3 0.436 4.396 3.960 -0.000 0.000 0.685 104 G C 0.105 174.995 174.900 -0.017 0.000 1.294 104 G CA -0.322 44.767 45.100 -0.018 0.000 0.879 104 G HN 1.710 nan 8.290 nan 0.000 0.646 105 A N -0.055 122.764 122.820 -0.001 0.000 2.511 105 A HA 0.100 4.420 4.320 -0.000 0.000 0.297 105 A C 1.487 179.074 177.584 0.004 0.000 1.476 105 A CA 1.695 53.736 52.037 0.007 0.000 0.757 105 A CB -1.813 17.196 19.000 0.016 0.000 1.072 105 A HN 2.530 nan 8.150 nan 0.000 0.413 106 L N -3.316 117.909 121.223 0.002 0.000 3.678 106 L HA -0.277 4.063 4.340 -0.000 0.000 0.425 106 L C 1.606 178.474 176.870 -0.002 0.000 1.240 106 L CA 0.812 55.657 54.840 0.008 0.000 0.876 106 L CB -2.002 40.069 42.059 0.020 0.000 1.766 106 L HN 2.361 nan 8.230 nan 0.000 0.917 107 G N -1.730 107.055 108.800 -0.026 0.000 2.155 107 G HA2 0.020 3.980 3.960 -0.000 0.000 0.257 107 G HA3 0.020 3.980 3.960 -0.000 0.000 0.257 107 G C 1.154 176.030 174.900 -0.039 0.000 0.983 107 G CA 0.715 45.783 45.100 -0.054 0.000 0.676 107 G HN 1.844 nan 8.290 nan 0.000 0.528 108 G N -1.791 107.005 108.800 -0.008 0.000 2.253 108 G HA2 0.114 4.074 3.960 -0.000 0.000 0.209 108 G HA3 0.114 4.074 3.960 -0.000 0.000 0.209 108 G C 2.038 176.967 174.900 0.048 0.000 0.997 108 G CA 1.040 46.167 45.100 0.045 0.000 0.640 108 G HN 1.850 nan 8.290 nan 0.000 0.496 109 G N 0.951 109.763 108.800 0.021 0.000 2.469 109 G HA2 0.141 4.101 3.960 -0.000 0.000 0.219 109 G HA3 0.141 4.101 3.960 -0.000 0.000 0.219 109 G C 1.744 176.662 174.900 0.031 0.000 1.150 109 G CA 1.897 47.009 45.100 0.021 0.000 0.763 109 G HN 1.555 nan 8.290 nan 0.000 0.561 110 G N -0.066 108.750 108.800 0.027 0.000 2.679 110 G HA2 0.140 4.100 3.960 -0.000 0.000 0.212 110 G HA3 0.140 4.100 3.960 -0.000 0.000 0.212 110 G C 1.357 176.276 174.900 0.031 0.000 1.137 110 G CA 0.278 45.394 45.100 0.026 0.000 0.787 110 G HN 0.455 nan 8.290 nan 0.000 0.534 111 L N 0.411 121.659 121.223 0.041 0.000 2.858 111 L HA 0.205 4.545 4.340 -0.000 0.000 0.251 111 L C 1.671 178.576 176.870 0.060 0.000 1.149 111 L CA 0.682 55.551 54.840 0.048 0.000 0.955 111 L CB 0.706 42.796 42.059 0.052 0.000 1.289 111 L HN 0.217 nan 8.230 nan 0.000 0.542 112 T N -5.015 109.579 114.554 0.065 0.000 3.200 112 T HA 0.206 4.555 4.350 -0.000 0.000 0.284 112 T C 0.376 175.122 174.700 0.077 0.000 1.009 112 T CA -0.399 61.749 62.100 0.081 0.000 0.907 112 T CB -0.047 68.883 68.868 0.105 0.000 1.120 112 T HN 0.069 nan 8.240 nan 0.000 0.534 113 E N 2.691 122.924 120.200 0.056 0.000 2.238 113 E HA 0.289 4.639 4.350 -0.000 0.000 0.264 113 E C 0.007 176.636 176.600 0.048 0.000 1.136 113 E CA -0.131 56.295 56.400 0.045 0.000 0.929 113 E CB 0.172 29.886 29.700 0.023 0.000 1.010 113 E HN 0.705 nan 8.360 nan 0.000 0.440 114 I N 0.530 121.139 120.570 0.064 0.000 2.465 114 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 114 I C -0.312 175.839 176.117 0.056 0.000 1.014 114 I CA -1.007 60.332 61.300 0.064 0.000 1.093 114 I CB 1.575 39.627 38.000 0.085 0.000 1.267 114 I HN 0.167 nan 8.210 nan 0.000 0.431 115 N N 5.532 124.255 118.700 0.038 0.000 2.434 115 N HA 0.400 5.140 4.740 -0.000 0.000 0.266 115 N C -2.619 172.919 175.510 0.045 0.000 1.223 115 N CA -1.320 51.746 53.050 0.026 0.000 0.972 115 N CB 0.551 39.046 38.487 0.015 0.000 1.207 115 N HN 0.442 nan 8.380 nan 0.000 0.525 116 P HA 0.021 nan 4.420 nan 0.000 0.262 116 P C 0.459 177.784 177.300 0.042 0.000 1.182 116 P CA 1.000 64.132 63.100 0.053 0.000 0.761 116 P CB 0.423 32.148 31.700 0.042 0.000 0.795 117 G N 1.510 110.337 108.800 0.045 0.000 2.175 117 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 117 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 117 G C -0.058 174.864 174.900 0.037 0.000 0.982 117 G CA -0.304 44.817 45.100 0.036 0.000 0.641 117 G HN 0.540 nan 8.290 nan 0.000 0.527 118 E N -0.205 120.023 120.200 0.046 0.000 2.320 118 E HA 0.680 5.030 4.350 -0.000 0.000 0.264 118 E C -0.034 176.599 176.600 0.055 0.000 0.923 118 E CA -0.838 55.590 56.400 0.046 0.000 0.796 118 E CB 1.708 31.435 29.700 0.044 0.000 1.262 118 E HN 0.465 nan 8.360 nan 0.000 0.428 119 K N -0.516 119.916 120.400 0.053 0.000 2.495 119 K HA 0.726 5.046 4.320 -0.000 0.000 0.268 119 K C -1.115 175.521 176.600 0.060 0.000 1.008 119 K CA -0.734 55.589 56.287 0.061 0.000 0.882 119 K CB 2.454 34.986 32.500 0.054 0.000 1.443 119 K HN 0.414 nan 8.250 nan 0.000 0.447 120 T N 0.332 114.927 114.554 0.069 0.000 2.853 120 T HA 0.538 4.887 4.350 -0.000 0.000 0.311 120 T C -1.771 172.972 174.700 0.073 0.000 1.307 120 T CA -0.810 61.330 62.100 0.067 0.000 1.019 120 T CB 1.031 69.944 68.868 0.075 0.000 1.264 120 T HN 0.573 nan 8.240 nan 0.000 0.497 121 I N 3.630 124.239 120.570 0.065 0.000 2.439 121 I HA 0.512 4.682 4.170 -0.000 0.000 0.285 121 I C -1.175 174.986 176.117 0.073 0.000 1.021 121 I CA -0.909 60.430 61.300 0.066 0.000 1.091 121 I CB 1.829 39.854 38.000 0.041 0.000 1.242 121 I HN 0.414 nan 8.210 nan 0.000 0.439 122 L N 7.458 128.741 121.223 0.100 0.000 2.329 122 L HA 0.630 4.970 4.340 -0.000 0.000 0.279 122 L C -0.621 176.310 176.870 0.102 0.000 1.014 122 L CA -0.173 54.738 54.840 0.118 0.000 0.814 122 L CB 1.558 43.724 42.059 0.178 0.000 1.257 122 L HN 0.608 nan 8.230 nan 0.000 0.424 123 R N 4.615 125.171 120.500 0.093 0.000 2.561 123 R HA 0.677 5.017 4.340 -0.000 0.000 0.297 123 R C -1.873 174.511 176.300 0.140 0.000 0.969 123 R CA -0.548 55.581 56.100 0.049 0.000 0.879 123 R CB 1.319 31.629 30.300 0.017 0.000 1.178 123 R HN 0.680 nan 8.270 nan 0.000 0.445 124 F N 0.525 120.450 119.950 -0.042 0.000 2.626 124 F HA 0.502 5.029 4.527 -0.000 0.000 0.311 124 F C -1.405 174.338 175.800 -0.095 0.000 1.088 124 F CA -1.237 56.724 58.000 -0.065 0.000 0.949 124 F CB 1.371 40.264 39.000 -0.179 0.000 1.322 124 F HN 0.294 nan 8.300 nan 0.000 0.461 125 K N 2.096 122.487 120.400 -0.016 0.000 2.248 125 K HA 0.674 4.994 4.320 -0.000 0.000 0.281 125 K C -0.361 176.136 176.600 -0.172 0.000 1.054 125 K CA -0.564 55.491 56.287 -0.386 0.000 0.903 125 K CB 1.246 33.513 32.500 -0.390 0.000 1.077 125 K HN 0.926 nan 8.250 nan 0.000 0.474 126 A N 4.006 126.638 122.820 -0.313 0.000 3.037 126 A HA 0.046 4.366 4.320 -0.000 0.000 0.272 126 A C 1.156 178.676 177.584 -0.107 0.000 1.723 126 A CA -0.208 51.749 52.037 -0.134 0.000 1.413 126 A CB -0.766 18.130 19.000 -0.174 0.000 1.112 126 A HN 0.935 nan 8.150 nan 0.000 0.606 127 T N -1.314 113.193 114.554 -0.079 0.000 2.962 127 T HA 0.009 4.359 4.350 -0.000 0.000 0.270 127 T C 0.665 175.368 174.700 0.004 0.000 1.088 127 T CA 1.060 63.130 62.100 -0.050 0.000 1.127 127 T CB -0.232 68.614 68.868 -0.038 0.000 0.883 127 T HN 0.531 nan 8.240 nan 0.000 0.493 128 K N 2.486 122.899 120.400 0.022 0.000 2.345 128 K HA 0.458 4.778 4.320 -0.000 0.000 0.255 128 K C -3.013 173.729 176.600 0.237 0.000 0.934 128 K CA -2.514 53.852 56.287 0.132 0.000 0.801 128 K CB 2.244 34.866 32.500 0.203 0.000 1.137 128 K HN 0.084 nan 8.250 nan 0.000 0.424 129 P HA 0.306 nan 4.420 nan 0.000 0.285 129 P C -0.251 177.092 177.300 0.071 0.000 1.259 129 P CA 0.021 63.280 63.100 0.266 0.000 0.794 129 P CB 1.562 33.437 31.700 0.291 0.000 0.940 130 G N 1.147 109.856 108.800 -0.152 0.000 2.359 130 G HA2 0.311 4.271 3.960 -0.000 0.000 0.293 130 G HA3 0.311 4.271 3.960 -0.000 0.000 0.293 130 G C -1.188 173.337 174.900 -0.625 0.000 1.300 130 G CA -0.362 44.038 45.100 -1.167 0.000 0.888 130 G HN 0.485 nan 8.290 nan 0.000 0.541 131 V N -2.027 117.421 119.914 -0.777 0.000 2.532 131 V HA 0.932 5.052 4.120 -0.000 0.000 0.295 131 V C -0.497 175.330 176.094 -0.444 0.000 1.041 131 V CA -0.955 61.154 62.300 -0.317 0.000 0.926 131 V CB 0.986 32.683 31.823 -0.210 0.000 0.992 131 V HN 0.783 nan 8.190 nan 0.000 0.457 132 F N 1.261 121.175 119.950 -0.060 0.000 2.588 132 F HA 0.662 5.189 4.527 0.000 0.000 0.310 132 F C 0.050 175.839 175.800 -0.017 0.000 1.082 132 F CA -1.056 56.953 58.000 0.014 0.000 0.929 132 F CB 2.243 41.291 39.000 0.080 0.000 1.254 132 F HN 0.395 nan 8.300 nan 0.000 0.455 133 V N 2.274 122.267 119.914 0.131 0.000 2.881 133 V HA 0.180 4.300 4.120 -0.000 0.000 0.303 133 V C -0.869 175.104 176.094 -0.200 0.000 1.070 133 V CA -0.250 61.975 62.300 -0.124 0.000 1.074 133 V CB 0.965 32.652 31.823 -0.227 0.000 1.012 133 V HN 0.639 nan 8.190 nan 0.000 0.482 134 Y N 2.369 122.503 120.300 -0.276 0.000 2.477 134 Y HA 0.863 5.413 4.550 -0.000 0.000 0.347 134 Y C -0.668 175.049 175.900 -0.306 0.000 0.981 134 Y CA -1.489 56.322 58.100 -0.481 0.000 1.033 134 Y CB 1.344 39.336 38.460 -0.780 0.000 1.245 134 Y HN 0.864 nan 8.280 nan 0.000 0.455 135 H N 0.282 119.320 119.070 -0.053 0.000 3.037 135 H HA 0.521 5.077 4.556 -0.000 0.000 0.336 135 H C -1.480 173.991 175.328 0.239 0.000 1.323 135 H CA -1.498 54.627 56.048 0.129 0.000 1.159 135 H CB 0.801 30.576 29.762 0.021 0.000 1.882 135 H HN 1.127 nan 8.280 nan 0.000 0.535 136 C N 1.785 121.392 119.300 0.511 0.000 2.604 136 C HA 0.788 5.248 4.460 -0.000 0.000 0.396 136 C C 0.695 175.881 174.990 0.327 0.000 1.282 136 C CA 0.668 59.898 59.018 0.354 0.000 2.292 136 C CB -0.887 27.012 27.740 0.265 0.000 2.633 136 C HN 1.026 nan 8.230 nan 0.000 0.620 137 A N 6.019 128.936 122.820 0.161 0.000 3.399 137 A HA 0.507 4.827 4.320 -0.000 0.000 0.262 137 A C -2.952 174.639 177.584 0.011 0.000 1.145 137 A CA -0.644 51.475 52.037 0.136 0.000 0.916 137 A CB 0.168 19.298 19.000 0.217 0.000 1.360 137 A HN 0.711 nan 8.150 nan 0.000 0.628 138 P HA 0.378 nan 4.420 nan 0.000 0.276 138 P C -2.699 174.563 177.300 -0.062 0.000 1.243 138 P CA -1.139 61.877 63.100 -0.141 0.000 0.768 138 P CB 0.222 31.720 31.700 -0.337 0.000 0.856 139 P HA -0.023 nan 4.420 nan 0.000 0.260 139 P C 1.142 178.445 177.300 0.005 0.000 1.172 139 P CA 1.563 64.665 63.100 0.003 0.000 0.760 139 P CB -0.061 31.641 31.700 0.003 0.000 0.773 140 G N 3.067 111.883 108.800 0.027 0.000 2.199 140 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 140 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 140 G C 0.454 175.401 174.900 0.078 0.000 0.982 140 G CA 0.031 45.153 45.100 0.037 0.000 0.632 140 G HN 0.488 nan 8.290 nan 0.000 0.529 141 M N 0.682 120.341 119.600 0.098 0.000 3.039 141 M HA 0.311 4.791 4.480 -0.000 0.000 0.442 141 M C 1.760 178.206 176.300 0.243 0.000 1.408 141 M CA -0.134 55.309 55.300 0.239 0.000 0.804 141 M CB 0.221 32.995 32.600 0.289 0.000 1.471 141 M HN 0.031 nan 8.290 nan 0.000 0.516 142 V N 2.581 122.585 119.914 0.150 0.000 2.220 142 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 142 V C -0.201 176.004 176.094 0.184 0.000 1.049 142 V CA 2.366 64.750 62.300 0.139 0.000 1.003 142 V CB -1.752 30.139 31.823 0.113 0.000 0.634 142 V HN 0.276 nan 8.190 nan 0.000 0.444 143 P HA -0.208 nan 4.420 nan 0.000 0.218 143 P C 1.466 178.906 177.300 0.234 0.000 1.149 143 P CA 1.752 64.930 63.100 0.130 0.000 0.817 143 P CB -0.196 31.538 31.700 0.057 0.000 0.785 144 W N 1.306 122.687 121.300 0.134 0.000 2.358 144 W HA -0.159 4.501 4.660 -0.000 0.000 0.303 144 W C 2.453 179.098 176.519 0.210 0.000 1.208 144 W CA 1.556 59.004 57.345 0.172 0.000 1.274 144 W CB -1.247 28.393 29.460 0.300 0.000 1.138 144 W HN 0.103 nan 8.180 nan 0.000 0.515 145 H N -1.454 117.638 119.070 0.038 0.000 2.363 145 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 145 H C 2.168 177.457 175.328 -0.064 0.000 1.074 145 H CA 1.901 57.873 56.048 -0.127 0.000 1.354 145 H CB -0.353 29.415 29.762 0.011 0.000 1.397 145 H HN -0.018 nan 8.280 nan 0.000 0.516 146 V N 1.333 121.332 119.914 0.142 0.000 2.295 146 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 146 V C 2.663 178.768 176.094 0.019 0.000 1.049 146 V CA 1.712 64.049 62.300 0.062 0.000 1.024 146 V CB -0.535 31.278 31.823 -0.017 0.000 0.648 146 V HN 0.381 nan 8.190 nan 0.000 0.447 147 V N -2.733 117.213 119.914 0.054 0.000 3.510 147 V HA 0.109 4.229 4.120 -0.000 0.000 0.270 147 V C 1.514 177.698 176.094 0.151 0.000 1.201 147 V CA 1.357 63.714 62.300 0.095 0.000 1.166 147 V CB -0.241 31.717 31.823 0.226 0.000 0.825 147 V HN 0.405 nan 8.190 nan 0.000 0.484 148 S N 0.782 116.508 115.700 0.043 0.000 2.597 148 S HA 0.510 4.980 4.470 -0.000 0.000 0.224 148 S C 1.554 176.220 174.600 0.111 0.000 0.955 148 S CA 0.574 58.806 58.200 0.053 0.000 0.933 148 S CB 0.299 63.309 63.200 -0.317 0.000 0.788 148 S HN 1.284 nan 8.310 nan 0.000 0.488 149 G N 1.697 110.535 108.800 0.063 0.000 2.157 149 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.239 149 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.239 149 G C 0.215 175.122 174.900 0.011 0.000 0.982 149 G CA 0.075 45.191 45.100 0.025 0.000 0.650 149 G HN 0.495 nan 8.290 nan 0.000 0.527 150 M N 1.666 121.261 119.600 -0.008 0.000 3.422 150 M HA 0.422 4.902 4.480 -0.000 0.000 0.248 150 M C 0.300 176.766 176.300 0.277 0.000 1.433 150 M CA 0.252 55.553 55.300 0.001 0.000 1.592 150 M CB -0.657 31.850 32.600 -0.156 0.000 1.078 150 M HN 0.593 nan 8.290 nan 0.000 0.578 151 N N 0.194 119.057 118.700 0.271 0.000 2.859 151 N HA 0.860 5.600 4.740 -0.000 0.000 0.250 151 N C -0.832 174.567 175.510 -0.184 0.000 1.341 151 N CA -0.817 52.298 53.050 0.108 0.000 0.881 151 N CB 1.200 39.706 38.487 0.032 0.000 1.516 151 N HN 0.201 nan 8.380 nan 0.000 0.503 152 G N -0.799 107.526 108.800 -0.792 0.000 2.694 152 G HA2 0.908 4.868 3.960 -0.000 0.000 0.246 152 G HA3 0.908 4.868 3.960 -0.000 0.000 0.246 152 G C -1.761 172.579 174.900 -0.933 0.000 1.205 152 G CA -0.223 44.375 45.100 -0.837 0.000 0.891 152 G HN 1.174 nan 8.290 nan 0.000 0.515 153 A N -1.037 121.310 122.820 -0.788 0.000 2.610 153 A HA 0.812 5.132 4.320 -0.000 0.000 0.291 153 A C -1.151 176.381 177.584 -0.086 0.000 1.086 153 A CA -0.054 51.761 52.037 -0.370 0.000 0.677 153 A CB 1.098 19.864 19.000 -0.391 0.000 1.278 153 A HN 1.977 nan 8.150 nan 0.000 0.414 154 I N -1.876 118.736 120.570 0.070 0.000 3.042 154 I HA 0.874 5.044 4.170 -0.000 0.000 0.310 154 I C -0.750 175.396 176.117 0.050 0.000 1.117 154 I CA -1.147 60.196 61.300 0.071 0.000 1.003 154 I CB 2.303 40.416 38.000 0.188 0.000 1.228 154 I HN 0.806 nan 8.210 nan 0.000 0.443 155 M N 4.619 124.220 119.600 0.001 0.000 2.197 155 M HA 0.565 5.045 4.480 -0.000 0.000 0.301 155 M C -1.958 174.375 176.300 0.055 0.000 0.987 155 M CA -0.670 54.648 55.300 0.030 0.000 0.921 155 M CB 1.880 34.447 32.600 -0.054 0.000 1.569 155 M HN 0.536 nan 8.290 nan 0.000 0.431 156 V N 6.773 126.783 119.914 0.161 0.000 2.294 156 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 156 V C -0.039 176.169 176.094 0.189 0.000 1.027 156 V CA -0.545 61.831 62.300 0.127 0.000 0.823 156 V CB 0.753 32.680 31.823 0.174 0.000 1.030 156 V HN 0.832 nan 8.190 nan 0.000 0.457 157 L N 7.059 128.280 121.223 -0.003 0.000 2.417 157 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 157 L C -2.112 174.813 176.870 0.092 0.000 1.158 157 L CA -1.586 53.244 54.840 -0.017 0.000 0.819 157 L CB 1.123 43.021 42.059 -0.269 0.000 1.112 157 L HN 0.360 nan 8.230 nan 0.000 0.458 158 P HA 0.102 nan 4.420 nan 0.000 0.269 158 P C -0.014 177.403 177.300 0.195 0.000 1.215 158 P CA -0.209 62.967 63.100 0.126 0.000 0.780 158 P CB 0.517 32.258 31.700 0.069 0.000 0.898 159 R N 1.961 122.554 120.500 0.155 0.000 2.193 159 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 159 R C 1.408 177.748 176.300 0.066 0.000 1.110 159 R CA 1.141 57.307 56.100 0.112 0.000 0.988 159 R CB -0.224 30.096 30.300 0.033 0.000 0.871 159 R HN 0.634 nan 8.270 nan 0.000 0.458 160 E N 0.835 121.084 120.200 0.082 0.000 2.437 160 E HA 0.099 4.449 4.350 -0.000 0.000 0.189 160 E C 0.576 177.257 176.600 0.136 0.000 1.054 160 E CA 0.555 57.014 56.400 0.098 0.000 0.874 160 E CB 0.111 29.869 29.700 0.097 0.000 1.011 160 E HN 0.254 nan 8.360 nan 0.000 0.474 161 G N 1.152 110.008 108.800 0.093 0.000 2.782 161 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.228 161 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.228 161 G C -0.447 174.408 174.900 -0.074 0.000 1.372 161 G CA -0.243 44.853 45.100 -0.005 0.000 0.862 161 G HN 0.230 nan 8.290 nan 0.000 0.547 162 L N 0.473 121.555 121.223 -0.235 0.000 2.436 162 L HA 0.642 4.982 4.340 -0.000 0.000 0.265 162 L C 0.677 177.342 176.870 -0.341 0.000 1.168 162 L CA -0.386 54.261 54.840 -0.322 0.000 0.815 162 L CB 1.012 42.838 42.059 -0.388 0.000 1.109 162 L HN 0.712 nan 8.230 nan 0.000 0.462 163 H N -1.199 117.802 119.070 -0.116 0.000 2.980 163 H HA 0.284 4.840 4.556 -0.000 0.000 0.367 163 H C -0.865 174.448 175.328 -0.024 0.000 1.206 163 H CA -0.890 55.106 56.048 -0.086 0.000 1.126 163 H CB 1.434 31.167 29.762 -0.048 0.000 1.838 163 H HN 0.637 nan 8.280 nan 0.000 0.552 164 D N -0.275 120.097 120.400 -0.047 0.000 2.425 164 D HA 0.134 4.774 4.640 -0.000 0.000 0.274 164 D C 1.580 177.911 176.300 0.052 0.000 1.242 164 D CA -0.219 53.708 54.000 -0.122 0.000 1.060 164 D CB -0.086 40.517 40.800 -0.329 0.000 1.112 164 D HN 0.643 nan 8.370 nan 0.000 0.561 165 G N -1.321 107.502 108.800 0.038 0.000 2.559 165 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 165 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 165 G C 0.901 175.831 174.900 0.049 0.000 1.126 165 G CA 0.251 45.388 45.100 0.061 0.000 0.778 165 G HN 0.285 nan 8.290 nan 0.000 0.543 166 K N 0.019 120.443 120.400 0.039 0.000 2.514 166 K HA 0.292 4.612 4.320 -0.000 0.000 0.207 166 K C 1.360 177.978 176.600 0.029 0.000 1.035 166 K CA 0.223 56.528 56.287 0.029 0.000 1.113 166 K CB 0.711 33.225 32.500 0.024 0.000 0.846 166 K HN 0.279 nan 8.250 nan 0.000 0.491 167 G N 1.293 110.119 108.800 0.044 0.000 2.217 167 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 167 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 167 G C 0.056 175.058 174.900 0.171 0.000 0.990 167 G CA -0.020 45.110 45.100 0.050 0.000 0.627 167 G HN 0.248 nan 8.290 nan 0.000 0.522 168 K N 1.601 122.057 120.400 0.094 0.000 2.368 168 K HA 0.685 5.005 4.320 -0.000 0.000 0.282 168 K C 0.815 177.383 176.600 -0.053 0.000 1.035 168 K CA 0.672 56.983 56.287 0.039 0.000 0.973 168 K CB 1.115 33.593 32.500 -0.037 0.000 0.957 168 K HN 0.738 nan 8.250 nan 0.000 0.474 169 A N 3.646 126.359 122.820 -0.179 0.000 2.445 169 A HA 0.326 4.646 4.320 -0.000 0.000 0.242 169 A C -0.553 176.777 177.584 -0.424 0.000 1.075 169 A CA -0.101 51.587 52.037 -0.582 0.000 0.777 169 A CB -0.040 18.696 19.000 -0.440 0.000 1.013 169 A HN 0.654 nan 8.150 nan 0.000 0.493 170 L N 2.386 123.323 121.223 -0.476 0.000 2.372 170 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 170 L C -0.502 176.271 176.870 -0.161 0.000 0.989 170 L CA -0.234 54.332 54.840 -0.458 0.000 0.841 170 L CB 2.085 43.666 42.059 -0.796 0.000 1.225 170 L HN 0.702 nan 8.230 nan 0.000 0.414 171 T N 1.859 116.428 114.554 0.025 0.000 2.772 171 T HA 0.434 4.784 4.350 -0.000 0.000 0.288 171 T C -0.502 174.340 174.700 0.236 0.000 0.994 171 T CA -0.403 61.710 62.100 0.021 0.000 0.951 171 T CB 0.430 69.249 68.868 -0.081 0.000 0.933 171 T HN 0.286 nan 8.240 nan 0.000 0.447 172 Y N 0.825 121.265 120.300 0.234 0.000 2.307 172 Y HA 0.506 5.056 4.550 -0.000 0.000 0.324 172 Y C 0.787 176.673 175.900 -0.023 0.000 1.238 172 Y CA -1.148 56.962 58.100 0.016 0.000 1.280 172 Y CB 0.575 38.992 38.460 -0.073 0.000 1.248 172 Y HN 0.412 nan 8.280 nan 0.000 0.508 173 D N 1.179 121.651 120.400 0.121 0.000 2.240 173 D HA 0.044 4.684 4.640 -0.000 0.000 0.206 173 D C -0.225 176.135 176.300 0.100 0.000 0.963 173 D CA 1.064 55.101 54.000 0.062 0.000 0.863 173 D CB 0.315 41.134 40.800 0.032 0.000 0.973 173 D HN 0.652 nan 8.370 nan 0.000 0.501 174 K N -0.140 120.340 120.400 0.134 0.000 2.509 174 K HA 0.643 4.963 4.320 -0.000 0.000 0.266 174 K C -0.981 175.591 176.600 -0.047 0.000 0.987 174 K CA -0.742 55.565 56.287 0.034 0.000 0.868 174 K CB 2.928 35.359 32.500 -0.115 0.000 1.421 174 K HN -0.140 nan 8.250 nan 0.000 0.444 175 I N 0.855 121.307 120.570 -0.195 0.000 2.686 175 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 175 I C -1.856 174.073 176.117 -0.314 0.000 1.114 175 I CA -0.769 60.362 61.300 -0.282 0.000 1.038 175 I CB 1.470 39.285 38.000 -0.308 0.000 1.238 175 I HN 0.606 nan 8.210 nan 0.000 0.420 176 Y N 5.947 126.214 120.300 -0.055 0.000 2.499 176 Y HA 0.442 4.992 4.550 -0.000 0.000 0.347 176 Y C -1.171 174.712 175.900 -0.029 0.000 0.987 176 Y CA -0.559 57.485 58.100 -0.093 0.000 1.044 176 Y CB 1.855 40.212 38.460 -0.172 0.000 1.245 176 Y HN 0.430 nan 8.280 nan 0.000 0.461 177 Y N 2.619 122.916 120.300 -0.005 0.000 2.345 177 Y HA 0.664 5.214 4.550 -0.000 0.000 0.331 177 Y C -1.523 174.282 175.900 -0.158 0.000 0.959 177 Y CA -1.862 56.195 58.100 -0.071 0.000 1.204 177 Y CB 0.811 39.237 38.460 -0.056 0.000 1.135 177 Y HN 0.343 nan 8.280 nan 0.000 0.477 178 V N 6.711 126.370 119.914 -0.425 0.000 2.318 178 V HA 0.520 4.640 4.120 -0.000 0.000 0.271 178 V C 0.598 176.150 176.094 -0.904 0.000 1.030 178 V CA -0.406 61.456 62.300 -0.729 0.000 0.844 178 V CB 0.921 32.292 31.823 -0.752 0.000 1.015 178 V HN 0.997 nan 8.190 nan 0.000 0.460 179 G N 3.588 111.820 108.800 -0.947 0.000 2.325 179 G HA2 0.523 4.483 3.960 -0.000 0.000 0.298 179 G HA3 0.523 4.483 3.960 -0.000 0.000 0.298 179 G C -0.505 174.228 174.900 -0.279 0.000 1.134 179 G CA -0.297 44.435 45.100 -0.613 0.000 0.876 179 G HN 0.708 nan 8.290 nan 0.000 0.452 180 E N 1.228 121.353 120.200 -0.125 0.000 2.166 180 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 180 E C -0.800 175.756 176.600 -0.075 0.000 0.941 180 E CA -0.716 55.726 56.400 0.071 0.000 0.784 180 E CB 1.343 31.223 29.700 0.299 0.000 1.115 180 E HN 0.341 nan 8.360 nan 0.000 0.399 181 Q N 3.408 123.096 119.800 -0.187 0.000 2.321 181 Q HA 0.219 4.559 4.340 -0.000 0.000 0.270 181 Q C -1.821 173.888 176.000 -0.486 0.000 1.032 181 Q CA -0.822 54.741 55.803 -0.401 0.000 0.784 181 Q CB 1.387 29.728 28.738 -0.662 0.000 1.264 181 Q HN 0.547 nan 8.270 nan 0.000 0.448 182 D N 3.333 123.499 120.400 -0.390 0.000 2.280 182 D HA 0.308 4.948 4.640 -0.000 0.000 0.243 182 D C -0.811 175.243 176.300 -0.410 0.000 1.129 182 D CA -0.149 53.651 54.000 -0.333 0.000 0.848 182 D CB 0.433 41.155 40.800 -0.130 0.000 1.107 182 D HN 0.219 nan 8.370 nan 0.000 0.471 183 F N 1.071 120.855 119.950 -0.277 0.000 2.492 183 F HA 0.359 4.886 4.527 0.000 0.000 0.327 183 F C -0.433 175.116 175.800 -0.420 0.000 1.079 183 F CA -1.058 56.828 58.000 -0.191 0.000 0.967 183 F CB 1.518 40.411 39.000 -0.179 0.000 1.169 183 F HN 0.191 nan 8.300 nan 0.000 0.472 184 Y N 1.835 122.299 120.300 0.272 0.000 2.749 184 Y HA 0.491 5.041 4.550 -0.000 0.000 0.343 184 Y C -0.622 175.386 175.900 0.181 0.000 1.015 184 Y CA -1.014 57.203 58.100 0.195 0.000 1.270 184 Y CB 1.005 39.552 38.460 0.145 0.000 1.097 184 Y HN 0.153 nan 8.280 nan 0.000 0.571 185 V N 4.775 124.838 119.914 0.248 0.000 2.383 185 V HA 0.343 4.462 4.120 -0.000 0.000 0.275 185 V C -2.113 174.195 176.094 0.357 0.000 1.036 185 V CA -2.314 60.122 62.300 0.226 0.000 0.889 185 V CB 1.108 32.929 31.823 -0.004 0.000 0.985 185 V HN 0.433 nan 8.190 nan 0.000 0.459 186 P HA 0.263 nan 4.420 nan 0.000 0.268 186 P C -0.376 177.095 177.300 0.285 0.000 1.208 186 P CA 0.001 63.278 63.100 0.295 0.000 0.777 186 P CB 0.590 32.496 31.700 0.344 0.000 0.875 187 R N 1.076 121.669 120.500 0.156 0.000 2.854 187 R HA 0.396 4.736 4.340 -0.000 0.000 0.271 187 R C -0.247 176.060 176.300 0.011 0.000 0.994 187 R CA -0.812 55.306 56.100 0.030 0.000 0.945 187 R CB 1.212 31.459 30.300 -0.089 0.000 1.194 187 R HN 0.493 nan 8.270 nan 0.000 0.476 188 D N -0.159 120.222 120.400 -0.032 0.000 2.506 188 D HA 0.036 4.676 4.640 -0.000 0.000 0.272 188 D C 0.470 176.748 176.300 -0.035 0.000 1.214 188 D CA -0.493 53.491 54.000 -0.026 0.000 1.067 188 D CB 0.518 41.295 40.800 -0.037 0.000 1.117 188 D HN 0.299 nan 8.370 nan 0.000 0.578 189 E N -0.753 119.431 120.200 -0.027 0.000 2.333 189 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 189 E C 0.653 177.229 176.600 -0.039 0.000 1.007 189 E CA 0.505 56.889 56.400 -0.027 0.000 0.845 189 E CB -0.212 29.477 29.700 -0.018 0.000 0.766 189 E HN 0.385 nan 8.360 nan 0.000 0.507 190 N N -0.203 118.468 118.700 -0.049 0.000 2.336 190 N HA 0.002 4.742 4.740 -0.000 0.000 0.189 190 N C 0.970 176.430 175.510 -0.084 0.000 1.113 190 N CA 0.799 53.815 53.050 -0.057 0.000 0.858 190 N CB 1.002 39.458 38.487 -0.052 0.000 0.970 190 N HN 0.252 nan 8.380 nan 0.000 0.471 191 G N 1.053 109.790 108.800 -0.105 0.000 2.143 191 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 191 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 191 G C 0.166 174.901 174.900 -0.276 0.000 0.991 191 G CA 0.425 45.426 45.100 -0.165 0.000 0.689 191 G HN 0.355 nan 8.290 nan 0.000 0.522 192 K N 0.395 120.668 120.400 -0.211 0.000 2.143 192 K HA 0.613 4.933 4.320 -0.000 0.000 0.272 192 K C 0.169 176.644 176.600 -0.209 0.000 1.001 192 K CA -1.011 55.145 56.287 -0.219 0.000 0.915 192 K CB 0.179 32.623 32.500 -0.094 0.000 1.047 192 K HN 0.179 nan 8.250 nan 0.000 0.458 193 Y N 2.657 122.965 120.300 0.013 0.000 2.511 193 Y HA 0.091 4.641 4.550 -0.000 0.000 0.332 193 Y C 0.722 176.609 175.900 -0.022 0.000 1.177 193 Y CA 0.148 58.261 58.100 0.023 0.000 1.422 193 Y CB 0.720 39.205 38.460 0.042 0.000 1.271 193 Y HN 0.324 nan 8.280 nan 0.000 0.550 194 K N 3.644 124.122 120.400 0.130 0.000 2.118 194 K HA 0.381 4.701 4.320 -0.000 0.000 0.264 194 K C -0.692 175.813 176.600 -0.159 0.000 1.000 194 K CA -0.862 55.373 56.287 -0.085 0.000 0.929 194 K CB 0.970 33.348 32.500 -0.204 0.000 1.021 194 K HN 0.506 nan 8.250 nan 0.000 0.463 195 K N 1.803 122.021 120.400 -0.303 0.000 2.259 195 K HA 0.371 4.691 4.320 -0.000 0.000 0.249 195 K C -1.253 175.118 176.600 -0.382 0.000 0.942 195 K CA -0.746 55.423 56.287 -0.197 0.000 0.816 195 K CB 1.263 33.710 32.500 -0.087 0.000 1.155 195 K HN 0.381 nan 8.250 nan 0.000 0.428 196 Y N 0.457 120.859 120.300 0.170 0.000 2.462 196 Y HA 0.142 4.692 4.550 -0.000 0.000 0.346 196 Y C 1.117 177.171 175.900 0.257 0.000 0.976 196 Y CA -0.718 57.501 58.100 0.198 0.000 1.044 196 Y CB 1.894 40.474 38.460 0.201 0.000 1.230 196 Y HN 0.659 nan 8.280 nan 0.000 0.455 197 E N 1.869 122.223 120.200 0.257 0.000 2.047 197 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 197 E C 0.134 176.801 176.600 0.113 0.000 0.987 197 E CA 1.170 57.671 56.400 0.169 0.000 0.799 197 E CB 0.169 29.929 29.700 0.099 0.000 0.752 197 E HN 0.564 nan 8.360 nan 0.000 0.449 198 A N 0.375 123.192 122.820 -0.006 0.000 2.423 198 A HA 0.353 4.673 4.320 -0.000 0.000 0.304 198 A C -2.070 175.237 177.584 -0.461 0.000 1.104 198 A CA -1.473 50.440 52.037 -0.207 0.000 0.757 198 A CB 1.012 19.970 19.000 -0.069 0.000 1.313 198 A HN -0.172 nan 8.150 nan 0.000 0.423 199 P HA -0.150 nan 4.420 nan 0.000 0.215 199 P C 1.544 178.874 177.300 0.049 0.000 1.153 199 P CA 2.182 65.085 63.100 -0.328 0.000 0.853 199 P CB -0.032 31.590 31.700 -0.131 0.000 0.788 200 G N 0.444 109.278 108.800 0.057 0.000 2.432 200 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 200 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 200 G C 1.151 176.035 174.900 -0.027 0.000 1.135 200 G CA 0.723 45.855 45.100 0.053 0.000 0.767 200 G HN 0.181 nan 8.290 nan 0.000 0.550 201 D N 0.981 121.356 120.400 -0.041 0.000 2.218 201 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 201 D C 2.572 178.746 176.300 -0.210 0.000 0.976 201 D CA 1.100 55.091 54.000 -0.015 0.000 0.853 201 D CB -0.174 40.703 40.800 0.127 0.000 0.939 201 D HN 0.381 nan 8.370 nan 0.000 0.481 202 A N -0.454 122.092 122.820 -0.457 0.000 2.132 202 A HA -0.044 4.276 4.320 -0.000 0.000 0.213 202 A C 1.885 179.246 177.584 -0.371 0.000 1.154 202 A CA 0.048 51.532 52.037 -0.921 0.000 0.753 202 A CB -0.582 17.921 19.000 -0.830 0.000 0.826 202 A HN 0.220 nan 8.150 nan 0.000 0.469 203 Y N 1.002 121.084 120.300 -0.364 0.000 2.014 203 Y HA -0.363 4.187 4.550 -0.000 0.000 0.272 203 Y C 2.410 178.069 175.900 -0.401 0.000 1.164 203 Y CA 2.686 60.442 58.100 -0.574 0.000 1.114 203 Y CB -0.185 37.798 38.460 -0.795 0.000 0.961 203 Y HN 0.501 nan 8.280 nan 0.000 0.489 204 E N -0.360 119.697 120.200 -0.238 0.000 2.085 204 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 204 E C 1.720 178.197 176.600 -0.206 0.000 0.994 204 E CA 1.703 57.967 56.400 -0.227 0.000 0.801 204 E CB -0.223 29.444 29.700 -0.055 0.000 0.743 204 E HN 0.550 nan 8.360 nan 0.000 0.453 205 D N -0.277 120.047 120.400 -0.128 0.000 2.144 205 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 205 D C 1.919 178.191 176.300 -0.048 0.000 0.984 205 D CA 1.544 55.526 54.000 -0.030 0.000 0.834 205 D CB -0.446 40.416 40.800 0.104 0.000 0.955 205 D HN 0.195 nan 8.370 nan 0.000 0.465 206 T N 0.310 114.790 114.554 -0.122 0.000 2.777 206 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 206 T C 2.233 176.854 174.700 -0.132 0.000 1.040 206 T CA 0.507 62.579 62.100 -0.047 0.000 1.141 206 T CB -0.246 68.640 68.868 0.029 0.000 0.868 206 T HN -0.033 nan 8.240 nan 0.000 0.444 207 V N 1.621 121.322 119.914 -0.355 0.000 2.407 207 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 207 V C 2.501 178.482 176.094 -0.187 0.000 1.055 207 V CA 1.617 63.703 62.300 -0.356 0.000 1.049 207 V CB -0.507 30.980 31.823 -0.561 0.000 0.662 207 V HN 0.449 nan 8.190 nan 0.000 0.455 208 K N -0.096 120.224 120.400 -0.133 0.000 2.097 208 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 208 K C 1.974 178.568 176.600 -0.009 0.000 1.049 208 K CA 1.665 57.917 56.287 -0.058 0.000 0.933 208 K CB -0.101 32.382 32.500 -0.029 0.000 0.717 208 K HN 0.376 nan 8.250 nan 0.000 0.442 209 V N 1.276 121.210 119.914 0.033 0.000 2.379 209 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 209 V C 2.313 178.476 176.094 0.116 0.000 1.044 209 V CA 1.691 64.069 62.300 0.130 0.000 1.036 209 V CB -0.402 31.562 31.823 0.235 0.000 0.664 209 V HN 0.359 nan 8.190 nan 0.000 0.453 210 M N -0.457 119.100 119.600 -0.071 0.000 2.108 210 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 210 M C 2.392 178.568 176.300 -0.206 0.000 1.066 210 M CA 1.866 56.924 55.300 -0.403 0.000 1.107 210 M CB -0.511 31.833 32.600 -0.426 0.000 1.356 210 M HN 0.159 nan 8.290 nan 0.000 0.406 211 R N -0.181 120.256 120.500 -0.105 0.000 2.241 211 R HA -0.106 4.234 4.340 -0.000 0.000 0.224 211 R C 2.135 178.431 176.300 -0.007 0.000 1.101 211 R CA 1.721 57.787 56.100 -0.056 0.000 0.995 211 R CB -0.658 29.614 30.300 -0.047 0.000 0.870 211 R HN 0.544 nan 8.270 nan 0.000 0.463 212 T N -1.695 112.879 114.554 0.033 0.000 3.118 212 T HA 0.059 4.409 4.350 -0.000 0.000 0.260 212 T C 1.100 175.855 174.700 0.092 0.000 1.139 212 T CA 0.147 62.286 62.100 0.065 0.000 1.085 212 T CB -0.190 68.733 68.868 0.093 0.000 0.934 212 T HN 0.287 nan 8.240 nan 0.000 0.518 213 L N 0.389 121.673 121.223 0.102 0.000 3.976 213 L HA -0.147 4.193 4.340 -0.000 0.000 0.418 213 L C -0.458 176.549 176.870 0.229 0.000 1.177 213 L CA 0.635 55.563 54.840 0.146 0.000 0.968 213 L CB -2.758 39.349 42.059 0.081 0.000 1.933 213 L HN 0.394 nan 8.230 nan 0.000 0.976 214 T N 0.520 115.240 114.554 0.277 0.000 2.934 214 T HA 0.402 4.751 4.350 -0.000 0.000 0.328 214 T C -2.103 172.668 174.700 0.119 0.000 1.068 214 T CA -0.977 61.224 62.100 0.169 0.000 1.018 214 T CB 1.844 70.773 68.868 0.103 0.000 1.009 214 T HN 0.010 nan 8.240 nan 0.000 0.471 215 P HA 0.125 nan 4.420 nan 0.000 0.271 215 P C 1.007 178.181 177.300 -0.211 0.000 1.218 215 P CA -0.229 62.530 63.100 -0.569 0.000 0.780 215 P CB 0.908 32.204 31.700 -0.674 0.000 0.901 216 T N -1.343 113.140 114.554 -0.120 0.000 3.014 216 T HA 0.028 4.378 4.350 -0.000 0.000 0.263 216 T C 0.271 174.868 174.700 -0.173 0.000 1.078 216 T CA 0.837 62.950 62.100 0.022 0.000 1.135 216 T CB -0.492 68.546 68.868 0.283 0.000 0.895 216 T HN 0.512 nan 8.240 nan 0.000 0.480 217 H N -0.796 118.193 119.070 -0.135 0.000 2.930 217 H HA 0.720 5.276 4.556 -0.000 0.000 0.371 217 H C -1.492 173.742 175.328 -0.157 0.000 1.169 217 H CA -0.878 55.104 56.048 -0.111 0.000 1.157 217 H CB 2.298 32.035 29.762 -0.041 0.000 1.789 217 H HN 0.016 nan 8.280 nan 0.000 0.547 218 V N 3.311 123.172 119.914 -0.088 0.000 2.462 218 V HA 0.479 4.599 4.120 -0.000 0.000 0.288 218 V C -0.627 175.301 176.094 -0.277 0.000 1.020 218 V CA -0.726 61.456 62.300 -0.197 0.000 0.857 218 V CB 1.346 33.038 31.823 -0.218 0.000 1.013 218 V HN 0.681 nan 8.190 nan 0.000 0.431 219 V N 1.304 121.063 119.914 -0.258 0.000 3.102 219 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 219 V C -1.219 174.731 176.094 -0.239 0.000 1.135 219 V CA -0.865 61.255 62.300 -0.300 0.000 1.022 219 V CB 2.515 34.296 31.823 -0.070 0.000 1.056 219 V HN 0.402 nan 8.190 nan 0.000 0.436 220 F N 1.208 121.078 119.950 -0.134 0.000 2.450 220 F HA 0.571 5.098 4.527 -0.000 0.000 0.332 220 F C 1.211 176.904 175.800 -0.178 0.000 1.093 220 F CA -0.754 57.134 58.000 -0.187 0.000 1.003 220 F CB 0.678 39.569 39.000 -0.183 0.000 1.151 220 F HN 0.930 nan 8.300 nan 0.000 0.474 221 N N 1.456 120.145 118.700 -0.019 0.000 2.721 221 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 221 N C 1.021 176.519 175.510 -0.021 0.000 1.072 221 N CA 0.602 53.605 53.050 -0.079 0.000 0.710 221 N CB -0.685 37.741 38.487 -0.103 0.000 0.993 221 N HN 1.183 nan 8.380 nan 0.000 0.547 222 G N -2.022 106.786 108.800 0.012 0.000 2.179 222 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.260 222 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.260 222 G C -0.009 174.949 174.900 0.097 0.000 0.977 222 G CA 0.728 45.883 45.100 0.091 0.000 0.641 222 G HN 1.372 nan 8.290 nan 0.000 0.533 223 A N -1.532 121.310 122.820 0.036 0.000 2.599 223 A HA 0.741 5.061 4.320 -0.000 0.000 0.294 223 A C -0.182 177.383 177.584 -0.032 0.000 1.055 223 A CA 0.088 52.124 52.037 -0.001 0.000 0.683 223 A CB 0.946 19.927 19.000 -0.032 0.000 1.278 223 A HN 1.466 nan 8.150 nan 0.000 0.412 224 V N 1.501 121.396 119.914 -0.032 0.000 2.617 224 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 224 V C 1.743 177.797 176.094 -0.067 0.000 1.040 224 V CA 2.027 64.290 62.300 -0.062 0.000 1.149 224 V CB 0.497 32.304 31.823 -0.027 0.000 0.914 224 V HN 2.503 nan 8.190 nan 0.000 0.487 225 G N 3.862 112.603 108.800 -0.098 0.000 2.166 225 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 225 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 225 G C 1.023 175.872 174.900 -0.085 0.000 0.986 225 G CA 0.628 45.668 45.100 -0.101 0.000 0.683 225 G HN 1.436 nan 8.290 nan 0.000 0.527 226 A N -0.643 122.138 122.820 -0.064 0.000 1.978 226 A HA 0.271 4.591 4.320 -0.000 0.000 0.220 226 A C 1.740 179.277 177.584 -0.078 0.000 1.170 226 A CA 1.546 53.551 52.037 -0.053 0.000 0.636 226 A CB -0.103 18.875 19.000 -0.036 0.000 0.810 226 A HN 0.939 nan 8.150 nan 0.000 0.448 227 L N 1.262 122.426 121.223 -0.099 0.000 3.048 227 L HA 0.255 4.595 4.340 -0.000 0.000 0.234 227 L C 0.168 176.927 176.870 -0.186 0.000 1.318 227 L CA -0.127 54.614 54.840 -0.165 0.000 1.109 227 L CB -0.134 41.797 42.059 -0.213 0.000 1.480 227 L HN 0.439 nan 8.230 nan 0.000 0.495 228 T N -4.105 110.360 114.554 -0.150 0.000 2.841 228 T HA 0.809 5.158 4.350 -0.000 0.000 0.296 228 T C 0.503 175.188 174.700 -0.025 0.000 1.166 228 T CA -0.002 62.014 62.100 -0.141 0.000 1.007 228 T CB 2.446 71.148 68.868 -0.278 0.000 1.253 228 T HN 0.378 nan 8.240 nan 0.000 0.511 229 G N 1.387 110.222 108.800 0.058 0.000 2.583 229 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 229 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 229 G C 0.376 175.302 174.900 0.044 0.000 1.203 229 G CA 0.634 45.769 45.100 0.058 0.000 0.987 229 G HN 0.854 nan 8.290 nan 0.000 0.554 230 D N 1.096 121.518 120.400 0.035 0.000 2.350 230 D HA 0.008 4.648 4.640 -0.000 0.000 0.216 230 D C 1.915 178.238 176.300 0.039 0.000 0.968 230 D CA 1.120 55.144 54.000 0.039 0.000 0.894 230 D CB 0.019 40.842 40.800 0.037 0.000 0.909 230 D HN 0.512 nan 8.370 nan 0.000 0.520 231 K N 0.333 120.743 120.400 0.015 0.000 2.399 231 K HA 0.304 4.624 4.320 -0.000 0.000 0.204 231 K C 0.390 176.939 176.600 -0.084 0.000 1.023 231 K CA -0.268 56.017 56.287 -0.003 0.000 1.127 231 K CB 1.300 33.794 32.500 -0.010 0.000 0.856 231 K HN -0.056 nan 8.250 nan 0.000 0.514 232 A N 1.417 124.196 122.820 -0.067 0.000 2.445 232 A HA 0.231 4.551 4.320 -0.000 0.000 0.242 232 A C 0.405 177.832 177.584 -0.263 0.000 1.075 232 A CA -0.123 51.834 52.037 -0.133 0.000 0.777 232 A CB 0.135 19.139 19.000 0.007 0.000 1.013 232 A HN 0.209 nan 8.150 nan 0.000 0.493 233 M N 1.239 120.480 119.600 -0.598 0.000 2.226 233 M HA 0.334 4.814 4.480 -0.000 0.000 0.324 233 M C 0.692 176.764 176.300 -0.380 0.000 1.112 233 M CA 0.436 55.193 55.300 -0.904 0.000 1.176 233 M CB 0.798 32.160 32.600 -2.063 0.000 1.430 233 M HN 0.878 nan 8.290 nan 0.000 0.462 234 T N -0.835 113.717 114.554 -0.005 0.000 2.906 234 T HA 0.934 5.284 4.350 -0.000 0.000 0.295 234 T C -0.888 173.935 174.700 0.205 0.000 1.061 234 T CA -0.849 61.335 62.100 0.140 0.000 1.000 234 T CB 2.090 71.036 68.868 0.130 0.000 1.103 234 T HN 0.892 nan 8.240 nan 0.000 0.486 235 A N 0.572 123.394 122.820 0.004 0.000 2.493 235 A HA 1.023 5.343 4.320 -0.000 0.000 0.300 235 A C -1.291 176.199 177.584 -0.156 0.000 1.152 235 A CA -0.656 51.297 52.037 -0.139 0.000 0.643 235 A CB 0.826 19.487 19.000 -0.565 0.000 1.316 235 A HN 1.925 nan 8.150 nan 0.000 0.469 236 A N -0.756 121.990 122.820 -0.123 0.000 2.515 236 A HA 0.698 5.018 4.320 -0.000 0.000 0.296 236 A C -0.664 176.929 177.584 0.015 0.000 1.094 236 A CA -0.453 51.563 52.037 -0.035 0.000 0.718 236 A CB 0.912 19.919 19.000 0.011 0.000 1.307 236 A HN 1.662 nan 8.150 nan 0.000 0.408 237 V N 1.375 121.326 119.914 0.061 0.000 2.617 237 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 237 V C 1.624 177.755 176.094 0.060 0.000 1.040 237 V CA 2.230 64.586 62.300 0.093 0.000 1.149 237 V CB 0.301 32.173 31.823 0.082 0.000 0.914 237 V HN 2.233 nan 8.190 nan 0.000 0.487 238 G N 3.633 112.464 108.800 0.052 0.000 2.217 238 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 238 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 238 G C 0.232 175.148 174.900 0.027 0.000 0.990 238 G CA 0.299 45.412 45.100 0.022 0.000 0.627 238 G HN 0.747 nan 8.290 nan 0.000 0.522 239 E N 1.153 121.387 120.200 0.057 0.000 2.338 239 E HA 0.476 4.826 4.350 -0.000 0.000 0.272 239 E C 0.129 176.759 176.600 0.050 0.000 1.029 239 E CA -0.383 56.051 56.400 0.057 0.000 0.872 239 E CB 0.306 30.042 29.700 0.060 0.000 1.015 239 E HN 0.326 nan 8.360 nan 0.000 0.417 240 K N 3.027 123.418 120.400 -0.014 0.000 2.253 240 K HA 0.322 4.642 4.320 -0.000 0.000 0.277 240 K C -1.133 175.339 176.600 -0.213 0.000 1.053 240 K CA -0.606 55.574 56.287 -0.177 0.000 0.892 240 K CB 1.604 34.020 32.500 -0.140 0.000 1.102 240 K HN 0.208 nan 8.250 nan 0.000 0.469 241 V N 4.296 124.054 119.914 -0.260 0.000 2.555 241 V HA 0.342 4.462 4.120 -0.000 0.000 0.302 241 V C -0.806 175.136 176.094 -0.253 0.000 1.038 241 V CA -1.073 61.159 62.300 -0.112 0.000 0.887 241 V CB 1.657 33.603 31.823 0.205 0.000 0.991 241 V HN 0.557 nan 8.190 nan 0.000 0.434 242 L N 6.029 127.108 121.223 -0.240 0.000 2.296 242 L HA 0.652 4.992 4.340 -0.000 0.000 0.286 242 L C -0.634 176.214 176.870 -0.038 0.000 1.023 242 L CA 0.164 54.895 54.840 -0.181 0.000 0.812 242 L CB 1.143 42.914 42.059 -0.479 0.000 1.223 242 L HN 0.563 nan 8.230 nan 0.000 0.421 243 I N 6.112 126.738 120.570 0.093 0.000 2.390 243 I HA 0.318 4.488 4.170 -0.000 0.000 0.283 243 I C -0.614 175.626 176.117 0.206 0.000 1.016 243 I CA -0.750 60.636 61.300 0.143 0.000 1.151 243 I CB 1.597 39.670 38.000 0.122 0.000 1.293 243 I HN 0.249 nan 8.210 nan 0.000 0.458 244 V N 5.826 125.851 119.914 0.185 0.000 2.546 244 V HA 0.253 4.373 4.120 -0.000 0.000 0.284 244 V C -0.406 175.898 176.094 0.349 0.000 1.050 244 V CA -0.311 62.133 62.300 0.240 0.000 0.981 244 V CB 1.238 33.148 31.823 0.145 0.000 0.990 244 V HN 0.641 nan 8.190 nan 0.000 0.474 245 H N 2.526 121.747 119.070 0.253 0.000 2.679 245 H HA 0.679 5.235 4.556 0.000 0.000 0.360 245 H C -0.386 175.055 175.328 0.189 0.000 1.105 245 H CA -0.204 55.972 56.048 0.212 0.000 1.196 245 H CB 1.691 31.604 29.762 0.251 0.000 1.636 245 H HN 0.793 nan 8.280 nan 0.000 0.531 246 S N 4.534 120.436 115.700 0.338 0.000 2.569 246 S HA 0.456 4.926 4.470 -0.000 0.000 0.280 246 S C -1.323 173.386 174.600 0.182 0.000 1.111 246 S CA -0.961 57.389 58.200 0.250 0.000 0.887 246 S CB 2.505 65.838 63.200 0.221 0.000 1.095 246 S HN 0.605 nan 8.310 nan 0.000 0.476 247 Q N 0.667 120.529 119.800 0.104 0.000 2.406 247 Q HA 0.498 4.838 4.340 -0.000 0.000 0.244 247 Q C 0.051 176.054 176.000 0.005 0.000 0.884 247 Q CA -0.312 55.517 55.803 0.044 0.000 0.813 247 Q CB 1.672 30.435 28.738 0.042 0.000 1.368 247 Q HN 0.988 nan 8.270 nan 0.000 0.439 248 A N 3.083 125.886 122.820 -0.029 0.000 2.167 248 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 248 A C 1.164 178.703 177.584 -0.076 0.000 1.151 248 A CA 1.482 53.483 52.037 -0.061 0.000 0.735 248 A CB 0.145 19.081 19.000 -0.105 0.000 0.802 248 A HN 0.620 nan 8.150 nan 0.000 0.467 249 N N -1.780 116.894 118.700 -0.043 0.000 2.166 249 N HA 0.143 4.883 4.740 -0.000 0.000 0.222 249 N C 0.096 175.613 175.510 0.011 0.000 1.282 249 N CA -0.015 53.021 53.050 -0.024 0.000 0.890 249 N CB 0.541 39.022 38.487 -0.011 0.000 1.114 249 N HN 0.335 nan 8.380 nan 0.000 0.494 250 R N 0.129 120.634 120.500 0.008 0.000 2.668 250 R HA 0.259 4.598 4.340 -0.000 0.000 0.272 250 R C -1.486 174.799 176.300 -0.026 0.000 1.019 250 R CA -0.629 55.482 56.100 0.018 0.000 0.894 250 R CB 0.919 31.248 30.300 0.049 0.000 1.228 250 R HN 0.011 nan 8.270 nan 0.000 0.460 251 D N 1.126 121.508 120.400 -0.031 0.000 2.419 251 D HA 0.105 4.745 4.640 -0.000 0.000 0.236 251 D C -0.178 176.031 176.300 -0.152 0.000 1.165 251 D CA 0.827 54.734 54.000 -0.154 0.000 0.882 251 D CB 1.363 42.169 40.800 0.009 0.000 1.201 251 D HN 0.421 nan 8.370 nan 0.000 0.443 252 T N -0.397 113.965 114.554 -0.321 0.000 2.864 252 T HA 0.589 4.939 4.350 -0.000 0.000 0.299 252 T C -1.470 173.073 174.700 -0.262 0.000 1.166 252 T CA -1.004 60.976 62.100 -0.201 0.000 1.007 252 T CB 1.015 69.805 68.868 -0.129 0.000 1.219 252 T HN 0.511 nan 8.240 nan 0.000 0.506 253 R N 2.100 122.507 120.500 -0.157 0.000 2.629 253 R HA 0.397 4.737 4.340 -0.000 0.000 0.275 253 R C -3.219 172.870 176.300 -0.352 0.000 1.719 253 R CA -1.814 54.215 56.100 -0.118 0.000 1.472 253 R CB 0.733 31.098 30.300 0.108 0.000 1.237 253 R HN 0.315 nan 8.270 nan 0.000 0.589 254 P HA -0.007 nan 4.420 nan 0.000 0.266 254 P C -1.042 175.502 177.300 -1.259 0.000 1.195 254 P CA 0.250 62.714 63.100 -1.060 0.000 0.768 254 P CB 0.406 31.401 31.700 -1.175 0.000 0.838 255 H N 1.987 120.487 119.070 -0.950 0.000 2.856 255 H HA 0.533 5.089 4.556 -0.000 0.000 0.355 255 H C -1.712 173.456 175.328 -0.266 0.000 1.079 255 H CA -0.900 54.793 56.048 -0.592 0.000 1.240 255 H CB 0.840 30.521 29.762 -0.136 0.000 1.701 255 H HN 0.167 nan 8.280 nan 0.000 0.527 256 L N 5.088 125.992 121.223 -0.533 0.000 2.264 256 L HA 0.390 4.730 4.340 -0.000 0.000 0.287 256 L C -0.500 176.235 176.870 -0.225 0.000 1.039 256 L CA -0.050 54.736 54.840 -0.090 0.000 0.829 256 L CB 0.726 42.744 42.059 -0.068 0.000 1.211 256 L HN 0.775 nan 8.230 nan 0.000 0.427 257 T N 4.758 119.421 114.554 0.182 0.000 2.761 257 T HA 0.440 4.790 4.350 -0.000 0.000 0.287 257 T C 1.130 175.935 174.700 0.175 0.000 0.931 257 T CA 0.661 62.932 62.100 0.286 0.000 1.164 257 T CB 0.160 69.230 68.868 0.337 0.000 0.876 257 T HN 1.031 nan 8.240 nan 0.000 0.534 258 G N 2.245 111.087 108.800 0.069 0.000 2.179 258 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.220 258 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.220 258 G C 0.332 175.278 174.900 0.077 0.000 0.990 258 G CA -0.145 44.945 45.100 -0.015 0.000 0.646 258 G HN 1.123 nan 8.290 nan 0.000 0.517 259 G N -1.382 107.368 108.800 -0.083 0.000 3.243 259 G HA2 0.791 4.751 3.960 -0.000 0.000 0.248 259 G HA3 0.791 4.751 3.960 -0.000 0.000 0.248 259 G C -0.865 173.459 174.900 -0.960 0.000 1.267 259 G CA -0.088 44.778 45.100 -0.390 0.000 0.906 259 G HN 0.647 nan 8.290 nan 0.000 0.592 260 H N -2.573 116.013 119.070 -0.805 0.000 2.918 260 H HA 0.553 5.109 4.556 -0.000 0.000 0.303 260 H C -0.164 174.893 175.328 -0.452 0.000 1.380 260 H CA -0.185 55.641 56.048 -0.370 0.000 1.134 260 H CB 1.596 31.282 29.762 -0.126 0.000 1.842 260 H HN 0.808 nan 8.280 nan 0.000 0.533 261 G N 0.186 108.947 108.800 -0.065 0.000 2.547 261 G HA2 0.166 4.126 3.960 -0.000 0.000 0.327 261 G HA3 0.166 4.126 3.960 -0.000 0.000 0.327 261 G C -0.247 174.532 174.900 -0.203 0.000 1.118 261 G CA -0.382 44.467 45.100 -0.419 0.000 1.022 261 G HN 0.566 nan 8.290 nan 0.000 0.464 262 D N 1.130 121.524 120.400 -0.011 0.000 2.117 262 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 262 D C -0.148 175.766 176.300 -0.642 0.000 0.987 262 D CA 1.608 55.481 54.000 -0.213 0.000 0.829 262 D CB 0.117 40.887 40.800 -0.050 0.000 0.961 262 D HN 0.506 nan 8.370 nan 0.000 0.460 263 Y N -0.943 119.236 120.300 -0.202 0.000 2.386 263 Y HA 0.448 4.998 4.550 -0.000 0.000 0.334 263 Y C -0.538 175.009 175.900 -0.589 0.000 1.002 263 Y CA -0.909 56.913 58.100 -0.462 0.000 1.068 263 Y CB 2.261 40.342 38.460 -0.631 0.000 1.203 263 Y HN -0.421 nan 8.280 nan 0.000 0.443 264 V N 2.712 122.314 119.914 -0.520 0.000 2.483 264 V HA 0.236 4.356 4.120 -0.000 0.000 0.297 264 V C -0.985 174.884 176.094 -0.375 0.000 1.027 264 V CA -1.097 60.910 62.300 -0.489 0.000 0.855 264 V CB 1.594 33.040 31.823 -0.628 0.000 0.995 264 V HN 0.778 nan 8.190 nan 0.000 0.424 265 W N 4.051 125.348 121.300 -0.006 0.000 2.085 265 W HA 0.344 5.004 4.660 0.000 0.000 0.392 265 W C 1.137 177.652 176.519 -0.006 0.000 0.862 265 W CA -0.267 57.097 57.345 0.033 0.000 1.542 265 W CB 0.722 30.241 29.460 0.098 0.000 1.672 265 W HN 0.840 nan 8.180 nan 0.000 0.309 266 A N 1.812 124.706 122.820 0.123 0.000 1.940 266 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 266 A C 2.116 179.780 177.584 0.133 0.000 1.176 266 A CA 2.475 54.602 52.037 0.151 0.000 0.631 266 A CB -0.651 18.450 19.000 0.168 0.000 0.814 266 A HN 0.479 nan 8.150 nan 0.000 0.446 267 T N -4.433 110.184 114.554 0.106 0.000 3.113 267 T HA 0.356 4.706 4.350 -0.000 0.000 0.256 267 T C 1.501 176.172 174.700 -0.048 0.000 1.131 267 T CA 1.128 63.253 62.100 0.042 0.000 1.074 267 T CB -0.154 68.736 68.868 0.037 0.000 0.944 267 T HN 1.736 nan 8.240 nan 0.000 0.516 268 G N 1.460 110.247 108.800 -0.022 0.000 2.184 268 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 268 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 268 G C -0.067 174.505 174.900 -0.547 0.000 0.975 268 G CA 0.143 45.114 45.100 -0.216 0.000 0.642 268 G HN 0.609 nan 8.290 nan 0.000 0.536 269 K N 0.147 120.342 120.400 -0.343 0.000 2.293 269 K HA 0.541 4.861 4.320 -0.000 0.000 0.267 269 K C 0.818 177.310 176.600 -0.180 0.000 1.010 269 K CA -1.133 54.912 56.287 -0.403 0.000 0.875 269 K CB 0.679 33.060 32.500 -0.199 0.000 1.106 269 K HN 0.156 nan 8.250 nan 0.000 0.450 270 F N 0.703 120.573 119.950 -0.132 0.000 2.333 270 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 270 F C 1.468 177.313 175.800 0.074 0.000 1.083 270 F CA 0.438 58.342 58.000 -0.160 0.000 1.395 270 F CB 0.088 38.919 39.000 -0.282 0.000 1.056 270 F HN 0.440 nan 8.300 nan 0.000 0.529 271 N N -0.458 118.370 118.700 0.213 0.000 2.467 271 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 271 N C 0.088 175.699 175.510 0.169 0.000 1.106 271 N CA 0.565 53.718 53.050 0.173 0.000 0.892 271 N CB -0.121 38.437 38.487 0.118 0.000 0.969 271 N HN -0.005 nan 8.380 nan 0.000 0.454 272 T N 3.127 117.800 114.554 0.199 0.000 2.738 272 T HA 0.296 4.646 4.350 -0.000 0.000 0.298 272 T C -2.495 172.352 174.700 0.245 0.000 0.962 272 T CA -1.331 60.874 62.100 0.174 0.000 0.972 272 T CB 1.720 70.671 68.868 0.137 0.000 0.928 272 T HN -0.045 nan 8.240 nan 0.000 0.474 273 P HA 0.065 nan 4.420 nan 0.000 0.263 273 P C -2.277 175.032 177.300 0.015 0.000 1.175 273 P CA -0.860 62.311 63.100 0.119 0.000 0.761 273 P CB -0.183 31.555 31.700 0.063 0.000 0.794 274 P HA 0.147 nan 4.420 nan 0.000 0.277 274 P C -0.605 176.543 177.300 -0.252 0.000 1.240 274 P CA -0.105 62.713 63.100 -0.471 0.000 0.798 274 P CB 0.835 31.804 31.700 -1.219 0.000 0.979 275 D N -0.092 120.173 120.400 -0.226 0.000 2.358 275 D HA 0.293 4.933 4.640 -0.000 0.000 0.244 275 D C 0.169 176.337 176.300 -0.220 0.000 1.163 275 D CA 0.041 53.949 54.000 -0.153 0.000 0.945 275 D CB 1.012 41.757 40.800 -0.090 0.000 1.152 275 D HN 0.205 nan 8.370 nan 0.000 0.451 276 V N -2.627 117.170 119.914 -0.195 0.000 3.074 276 V HA 0.434 4.554 4.120 -0.000 0.000 0.314 276 V C -0.454 175.506 176.094 -0.223 0.000 1.117 276 V CA -0.997 61.131 62.300 -0.287 0.000 1.014 276 V CB 1.991 33.627 31.823 -0.312 0.000 1.057 276 V HN 0.496 nan 8.190 nan 0.000 0.438 277 D N 0.201 120.440 120.400 -0.268 0.000 2.751 277 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 277 D C 0.237 176.488 176.300 -0.082 0.000 1.149 277 D CA 1.054 54.932 54.000 -0.203 0.000 0.682 277 D CB -0.671 40.008 40.800 -0.202 0.000 1.068 277 D HN 0.786 nan 8.370 nan 0.000 0.429 278 Q N 0.057 119.838 119.800 -0.031 0.000 2.352 278 Q HA 0.112 4.452 4.340 -0.000 0.000 0.260 278 Q C 1.768 177.957 176.000 0.316 0.000 0.976 278 Q CA 0.271 56.150 55.803 0.127 0.000 0.881 278 Q CB 0.958 29.769 28.738 0.122 0.000 1.235 278 Q HN 0.613 nan 8.270 nan 0.000 0.419 279 E N 0.709 121.098 120.200 0.315 0.000 2.099 279 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 279 E C -0.326 176.472 176.600 0.330 0.000 0.962 279 E CA 0.476 57.070 56.400 0.323 0.000 0.826 279 E CB 0.464 30.312 29.700 0.246 0.000 0.788 279 E HN 0.358 nan 8.360 nan 0.000 0.461 280 T N 1.304 116.029 114.554 0.284 0.000 3.011 280 T HA 0.357 4.707 4.350 -0.000 0.000 0.303 280 T C -1.443 173.395 174.700 0.229 0.000 0.997 280 T CA -0.868 61.290 62.100 0.097 0.000 1.007 280 T CB 0.685 69.532 68.868 -0.036 0.000 1.017 280 T HN 0.347 nan 8.240 nan 0.000 0.443 281 W N 2.408 123.752 121.300 0.073 0.000 2.481 281 W HA 0.869 5.528 4.660 -0.000 0.000 0.369 281 W C -1.054 175.559 176.519 0.157 0.000 1.235 281 W CA -1.395 56.006 57.345 0.093 0.000 1.344 281 W CB 0.568 30.067 29.460 0.065 0.000 1.360 281 W HN 0.496 nan 8.180 nan 0.000 0.658 282 F N 1.969 122.042 119.950 0.205 0.000 2.518 282 F HA 0.613 5.140 4.527 0.000 0.000 0.323 282 F C -1.136 174.724 175.800 0.101 0.000 1.129 282 F CA -1.793 56.253 58.000 0.076 0.000 0.920 282 F CB 0.983 40.015 39.000 0.054 0.000 1.160 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.386 128.609 120.570 -0.579 0.000 2.410 283 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 283 I C -2.338 173.372 176.117 -0.679 0.000 1.009 283 I CA -2.094 58.967 61.300 -0.398 0.000 1.111 283 I CB 1.981 39.882 38.000 -0.166 0.000 1.262 283 I HN 0.374 nan 8.210 nan 0.000 0.443 284 P HA 0.097 nan 4.420 nan 0.000 0.275 284 P C 0.179 177.400 177.300 -0.133 0.000 1.228 284 P CA -0.072 62.856 63.100 -0.287 0.000 0.786 284 P CB 0.843 32.536 31.700 -0.012 0.000 0.927 285 G N 0.541 109.295 108.800 -0.076 0.000 2.353 285 G HA2 0.300 4.260 3.960 -0.000 0.000 0.239 285 G HA3 0.300 4.260 3.960 -0.000 0.000 0.239 285 G C 1.005 175.922 174.900 0.028 0.000 1.295 285 G CA 0.322 45.410 45.100 -0.020 0.000 0.884 285 G HN 0.894 nan 8.290 nan 0.000 0.537 286 G N -0.372 108.462 108.800 0.055 0.000 2.141 286 G HA2 0.288 4.248 3.960 -0.000 0.000 0.231 286 G HA3 0.288 4.248 3.960 -0.000 0.000 0.231 286 G C 0.305 175.346 174.900 0.235 0.000 0.984 286 G CA 0.689 45.893 45.100 0.173 0.000 0.660 286 G HN 2.111 nan 8.290 nan 0.000 0.525 287 A N -1.261 121.628 122.820 0.115 0.000 2.593 287 A HA 1.112 5.432 4.320 -0.000 0.000 0.290 287 A C -0.174 177.442 177.584 0.054 0.000 1.126 287 A CA 0.199 52.295 52.037 0.099 0.000 0.695 287 A CB 1.194 20.221 19.000 0.046 0.000 1.290 287 A HN 2.093 nan 8.150 nan 0.000 0.414 288 A N -0.531 122.300 122.820 0.019 0.000 2.374 288 A HA 0.920 5.240 4.320 -0.000 0.000 0.317 288 A C 0.112 177.703 177.584 0.012 0.000 1.094 288 A CA -0.053 52.005 52.037 0.035 0.000 0.765 288 A CB 1.515 20.512 19.000 -0.004 0.000 1.268 288 A HN 2.189 nan 8.150 nan 0.000 0.438 289 G N -0.945 107.921 108.800 0.111 0.000 2.730 289 G HA2 0.846 4.806 3.960 -0.000 0.000 0.289 289 G HA3 0.846 4.806 3.960 -0.000 0.000 0.289 289 G C -0.867 174.168 174.900 0.225 0.000 1.341 289 G CA -0.119 45.071 45.100 0.150 0.000 0.932 289 G HN 1.845 nan 8.290 nan 0.000 0.481 290 A N -1.067 121.920 122.820 0.279 0.000 2.488 290 A HA 0.912 5.232 4.320 -0.000 0.000 0.298 290 A C -0.504 177.289 177.584 0.350 0.000 1.044 290 A CA 0.038 52.281 52.037 0.344 0.000 0.693 290 A CB 1.538 20.752 19.000 0.357 0.000 1.272 290 A HN 2.159 nan 8.150 nan 0.000 0.402 291 A N 1.130 124.087 122.820 0.229 0.000 2.365 291 A HA 0.821 5.141 4.320 -0.000 0.000 0.318 291 A C -1.367 176.354 177.584 0.228 0.000 1.091 291 A CA -0.412 51.624 52.037 -0.002 0.000 0.763 291 A CB 0.901 19.666 19.000 -0.390 0.000 1.248 291 A HN 1.542 nan 8.150 nan 0.000 0.442 292 F N 2.244 122.252 119.950 0.096 0.000 2.482 292 F HA 0.704 5.231 4.527 -0.000 0.000 0.331 292 F C -1.310 174.597 175.800 0.179 0.000 1.115 292 F CA -0.736 57.385 58.000 0.201 0.000 0.955 292 F CB 1.478 40.670 39.000 0.321 0.000 1.136 292 F HN 0.604 nan 8.300 nan 0.000 0.452 293 Y N 3.224 123.467 120.300 -0.095 0.000 2.504 293 Y HA 0.498 5.048 4.550 -0.000 0.000 0.344 293 Y C -1.156 174.598 175.900 -0.242 0.000 1.023 293 Y CA -1.038 56.972 58.100 -0.150 0.000 1.020 293 Y CB 2.121 40.348 38.460 -0.387 0.000 1.282 293 Y HN 0.524 nan 8.280 nan 0.000 0.454 294 T N 6.842 120.926 114.554 -0.784 0.000 2.770 294 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 294 T C -0.696 173.385 174.700 -1.033 0.000 0.997 294 T CA -0.277 61.469 62.100 -0.591 0.000 0.949 294 T CB -0.357 68.367 68.868 -0.240 0.000 0.941 294 T HN 0.356 nan 8.240 nan 0.000 0.457 295 F N 2.399 121.997 119.950 -0.586 0.000 2.572 295 F HA 0.114 4.641 4.527 0.000 0.000 0.370 295 F C 1.835 177.505 175.800 -0.216 0.000 1.103 295 F CA 0.325 58.098 58.000 -0.378 0.000 1.286 295 F CB 0.727 39.620 39.000 -0.179 0.000 1.105 295 F HN 0.588 nan 8.300 nan 0.000 0.583 296 Q N 0.837 120.672 119.800 0.058 0.000 2.211 296 Q HA 0.164 4.504 4.340 -0.000 0.000 0.242 296 Q C -0.340 175.701 176.000 0.068 0.000 0.825 296 Q CA 0.061 55.884 55.803 0.033 0.000 0.951 296 Q CB 1.159 29.884 28.738 -0.021 0.000 1.130 296 Q HN 0.573 nan 8.270 nan 0.000 0.496 297 Q N 1.199 121.136 119.800 0.229 0.000 2.372 297 Q HA 0.441 4.781 4.340 -0.000 0.000 0.273 297 Q C -2.576 173.668 176.000 0.407 0.000 1.078 297 Q CA -1.829 54.078 55.803 0.174 0.000 0.806 297 Q CB 2.785 31.548 28.738 0.040 0.000 1.332 297 Q HN -0.008 nan 8.270 nan 0.000 0.435 298 P HA 0.553 nan 4.420 nan 0.000 0.279 298 P C -0.043 177.502 177.300 0.408 0.000 1.276 298 P CA 0.193 63.509 63.100 0.360 0.000 0.801 298 P CB 1.267 33.136 31.700 0.282 0.000 1.127 299 G N -0.513 108.477 108.800 0.318 0.000 2.434 299 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.671 299 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.671 299 G C -1.277 173.786 174.900 0.271 0.000 1.280 299 G CA -0.488 44.750 45.100 0.230 0.000 0.975 299 G HN 0.695 nan 8.290 nan 0.000 0.510 300 I N 0.127 120.787 120.570 0.149 0.000 2.474 300 I HA 0.686 4.856 4.170 -0.000 0.000 0.287 300 I C -0.534 175.687 176.117 0.175 0.000 1.048 300 I CA -0.849 60.559 61.300 0.179 0.000 1.383 300 I CB 0.447 38.462 38.000 0.024 0.000 1.412 300 I HN 0.502 nan 8.210 nan 0.000 0.531 301 Y N 5.372 125.794 120.300 0.202 0.000 2.536 301 Y HA 0.698 5.248 4.550 -0.000 0.000 0.347 301 Y C 0.202 176.287 175.900 0.309 0.000 1.000 301 Y CA -0.805 57.453 58.100 0.263 0.000 1.051 301 Y CB 1.912 40.584 38.460 0.353 0.000 1.259 301 Y HN 0.588 nan 8.280 nan 0.000 0.468 302 A N 1.737 124.839 122.820 0.469 0.000 2.306 302 A HA 0.672 4.992 4.320 -0.000 0.000 0.330 302 A C -2.159 175.752 177.584 0.545 0.000 1.146 302 A CA -0.580 51.764 52.037 0.512 0.000 0.827 302 A CB 0.655 19.918 19.000 0.437 0.000 1.178 302 A HN 0.685 nan 8.150 nan 0.000 0.490 303 Y N 1.967 122.492 120.300 0.376 0.000 2.327 303 Y HA 0.518 5.068 4.550 -0.000 0.000 0.325 303 Y C -0.528 175.533 175.900 0.268 0.000 0.999 303 Y CA -0.763 57.511 58.100 0.290 0.000 1.195 303 Y CB 1.593 40.242 38.460 0.314 0.000 1.132 303 Y HN 0.900 nan 8.280 nan 0.000 0.455 304 V N 2.783 122.586 119.914 -0.185 0.000 3.141 304 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 304 V C -1.063 174.920 176.094 -0.185 0.000 1.157 304 V CA -1.153 61.080 62.300 -0.111 0.000 1.041 304 V CB 2.019 33.715 31.823 -0.211 0.000 1.071 304 V HN 0.806 nan 8.190 nan 0.000 0.441 305 N N 0.895 119.546 118.700 -0.081 0.000 2.422 305 N HA 0.177 4.917 4.740 -0.000 0.000 0.264 305 N C 0.348 175.784 175.510 -0.125 0.000 1.063 305 N CA -0.025 52.969 53.050 -0.094 0.000 0.959 305 N CB 0.477 38.924 38.487 -0.066 0.000 1.087 305 N HN 0.947 nan 8.380 nan 0.000 0.483 306 H N 2.949 121.925 119.070 -0.156 0.000 2.612 306 H HA 0.005 4.561 4.556 0.000 0.000 0.285 306 H C -0.305 174.976 175.328 -0.078 0.000 1.066 306 H CA 0.182 56.156 56.048 -0.124 0.000 1.180 306 H CB -0.043 29.624 29.762 -0.158 0.000 1.312 306 H HN 0.533 nan 8.280 nan 0.000 0.606 307 N N 1.377 120.076 118.700 -0.002 0.000 2.469 307 N HA -0.009 4.731 4.740 -0.000 0.000 0.239 307 N C 1.099 176.565 175.510 -0.074 0.000 1.053 307 N CA -0.221 52.830 53.050 0.001 0.000 0.937 307 N CB 0.449 38.934 38.487 -0.004 0.000 1.163 307 N HN 0.304 nan 8.380 nan 0.000 0.509 308 L N 3.567 124.745 121.223 -0.075 0.000 2.261 308 L HA -0.142 4.198 4.340 -0.000 0.000 0.216 308 L C 1.919 178.811 176.870 0.037 0.000 1.114 308 L CA 0.912 55.730 54.840 -0.036 0.000 0.777 308 L CB -0.151 41.913 42.059 0.008 0.000 0.910 308 L HN 0.585 nan 8.230 nan 0.000 0.440 309 I N -0.388 120.181 120.570 -0.000 0.000 2.286 309 I HA -0.226 3.943 4.170 -0.000 0.000 0.245 309 I C 2.403 178.485 176.117 -0.058 0.000 1.104 309 I CA 1.196 62.494 61.300 -0.003 0.000 1.397 309 I CB -0.253 37.740 38.000 -0.011 0.000 1.072 309 I HN 0.241 nan 8.210 nan 0.000 0.417 310 E N 1.069 121.212 120.200 -0.094 0.000 2.110 310 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 310 E C 2.328 178.778 176.600 -0.250 0.000 0.988 310 E CA 1.286 57.596 56.400 -0.150 0.000 0.804 310 E CB -0.156 29.464 29.700 -0.132 0.000 0.745 310 E HN 0.523 nan 8.360 nan 0.000 0.458 311 A N 0.599 123.230 122.820 -0.315 0.000 1.855 311 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 311 A C 1.805 178.991 177.584 -0.663 0.000 1.191 311 A CA 1.173 52.856 52.037 -0.590 0.000 0.613 311 A CB -0.581 17.922 19.000 -0.828 0.000 0.829 311 A HN 0.193 nan 8.150 nan 0.000 0.442 312 F N -0.900 118.979 119.950 -0.119 0.000 2.530 312 F HA 0.117 4.644 4.527 -0.000 0.000 0.292 312 F C 2.423 178.171 175.800 -0.086 0.000 1.109 312 F CA 0.630 58.576 58.000 -0.089 0.000 1.450 312 F CB 0.287 39.243 39.000 -0.072 0.000 1.114 312 F HN 0.110 nan 8.300 nan 0.000 0.560 313 E N -0.135 120.088 120.200 0.038 0.000 2.127 313 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 313 E C 1.956 178.505 176.600 -0.086 0.000 0.964 313 E CA 0.675 57.068 56.400 -0.012 0.000 0.832 313 E CB -0.128 29.562 29.700 -0.016 0.000 0.790 313 E HN 0.245 nan 8.360 nan 0.000 0.465 314 L N -0.725 120.419 121.223 -0.132 0.000 2.529 314 L HA 0.240 4.580 4.340 -0.000 0.000 0.223 314 L C 1.504 178.253 176.870 -0.201 0.000 1.113 314 L CA 1.174 55.904 54.840 -0.183 0.000 0.861 314 L CB 0.037 41.992 42.059 -0.173 0.000 1.012 314 L HN 0.309 nan 8.230 nan 0.000 0.461 315 G N -1.430 107.231 108.800 -0.233 0.000 2.192 315 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.193 315 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.193 315 G C 0.669 175.278 174.900 -0.485 0.000 0.999 315 G CA -0.088 44.848 45.100 -0.272 0.000 0.659 315 G HN 0.466 nan 8.290 nan 0.000 0.503 316 A N 0.300 122.749 122.820 -0.619 0.000 3.063 316 A HA 0.817 5.137 4.320 -0.000 0.000 0.263 316 A C 0.729 177.759 177.584 -0.924 0.000 1.736 316 A CA 1.301 52.676 52.037 -1.104 0.000 1.408 316 A CB -0.790 17.743 19.000 -0.777 0.000 1.108 316 A HN 2.063 nan 8.150 nan 0.000 0.621 317 A N 0.412 122.841 122.820 -0.651 0.000 2.459 317 A HA 0.804 5.124 4.320 -0.000 0.000 0.296 317 A C -0.239 177.393 177.584 0.079 0.000 1.039 317 A CA 0.201 52.134 52.037 -0.173 0.000 0.698 317 A CB 1.012 19.765 19.000 -0.413 0.000 1.261 317 A HN 1.716 nan 8.150 nan 0.000 0.405 318 A N 1.709 124.723 122.820 0.324 0.000 2.435 318 A HA 0.932 5.252 4.320 -0.000 0.000 0.296 318 A C -0.661 177.059 177.584 0.227 0.000 1.147 318 A CA -0.554 51.577 52.037 0.157 0.000 0.775 318 A CB 0.995 20.099 19.000 0.173 0.000 1.340 318 A HN 0.976 nan 8.150 nan 0.000 0.427 319 H N -1.401 117.713 119.070 0.074 0.000 2.747 319 H HA 0.615 5.171 4.556 -0.000 0.000 0.371 319 H C -1.796 173.526 175.328 -0.010 0.000 1.161 319 H CA -0.459 55.673 56.048 0.139 0.000 1.167 319 H CB 2.070 31.903 29.762 0.118 0.000 1.732 319 H HN 0.508 nan 8.280 nan 0.000 0.544 320 F N 1.133 121.228 119.950 0.242 0.000 2.520 320 F HA 0.361 4.888 4.527 0.000 0.000 0.322 320 F C -0.281 175.593 175.800 0.122 0.000 1.103 320 F CA -0.786 57.262 58.000 0.081 0.000 0.926 320 F CB 1.770 40.773 39.000 0.005 0.000 1.154 320 F HN 0.207 nan 8.300 nan 0.000 0.453 321 K N 3.169 123.698 120.400 0.215 0.000 2.265 321 K HA 0.660 4.980 4.320 -0.000 0.000 0.267 321 K C -1.388 175.280 176.600 0.114 0.000 0.994 321 K CA -0.671 55.717 56.287 0.169 0.000 0.860 321 K CB 2.054 34.619 32.500 0.108 0.000 1.099 321 K HN 0.296 nan 8.250 nan 0.000 0.448 322 V N 2.728 122.721 119.914 0.132 0.000 2.487 322 V HA 0.257 4.377 4.120 -0.000 0.000 0.298 322 V C 0.227 176.378 176.094 0.096 0.000 1.028 322 V CA -0.919 61.398 62.300 0.028 0.000 0.860 322 V CB 1.589 33.395 31.823 -0.028 0.000 0.991 322 V HN 0.917 nan 8.190 nan 0.000 0.427 323 T N 1.337 115.925 114.554 0.057 0.000 2.899 323 T HA 0.881 5.231 4.350 -0.000 0.000 0.284 323 T C 0.307 175.061 174.700 0.089 0.000 1.004 323 T CA 0.197 62.343 62.100 0.078 0.000 1.043 323 T CB 1.707 70.609 68.868 0.057 0.000 1.013 323 T HN 1.804 nan 8.240 nan 0.000 0.518 324 G N 0.220 109.080 108.800 0.100 0.000 2.347 324 G HA2 0.186 4.146 3.960 -0.000 0.000 0.341 324 G HA3 0.186 4.146 3.960 -0.000 0.000 0.341 324 G C -1.326 173.654 174.900 0.132 0.000 1.287 324 G CA -0.656 44.505 45.100 0.102 0.000 0.984 324 G HN 1.030 nan 8.290 nan 0.000 0.526 325 E N -0.089 120.182 120.200 0.119 0.000 2.249 325 E HA 0.375 4.725 4.350 -0.000 0.000 0.280 325 E C -0.008 176.698 176.600 0.176 0.000 1.016 325 E CA -0.957 55.530 56.400 0.144 0.000 0.830 325 E CB 0.827 30.586 29.700 0.099 0.000 1.081 325 E HN 0.599 nan 8.360 nan 0.000 0.395 326 W N 5.266 126.599 121.300 0.056 0.000 2.216 326 W HA 0.099 4.759 4.660 -0.000 0.000 0.326 326 W C -0.611 175.940 176.519 0.054 0.000 1.319 326 W CA -0.316 57.065 57.345 0.059 0.000 1.213 326 W CB 0.872 30.360 29.460 0.046 0.000 1.171 326 W HN 0.517 nan 8.180 nan 0.000 0.557 327 N N 4.591 122.804 118.700 -0.812 0.000 2.546 327 N HA 0.020 4.760 4.740 -0.000 0.000 0.238 327 N C 0.305 175.473 175.510 -0.570 0.000 0.984 327 N CA -0.017 52.728 53.050 -0.509 0.000 0.935 327 N CB 0.564 38.818 38.487 -0.387 0.000 1.122 327 N HN 0.397 nan 8.380 nan 0.000 0.510 328 D N 1.453 121.771 120.400 -0.136 0.000 2.348 328 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 328 D C 0.737 177.055 176.300 0.030 0.000 0.970 328 D CA 0.593 54.647 54.000 0.091 0.000 0.889 328 D CB 0.512 41.435 40.800 0.205 0.000 0.912 328 D HN 0.605 nan 8.370 nan 0.000 0.524 329 D N 0.759 121.139 120.400 -0.034 0.000 2.103 329 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 329 D C 2.323 178.603 176.300 -0.033 0.000 0.978 329 D CA 0.528 54.516 54.000 -0.020 0.000 0.829 329 D CB -0.071 40.711 40.800 -0.030 0.000 0.981 329 D HN 0.143 nan 8.370 nan 0.000 0.464 330 L N -0.966 120.200 121.223 -0.095 0.000 2.083 330 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 330 L C 1.308 178.154 176.870 -0.039 0.000 1.083 330 L CA 0.593 55.381 54.840 -0.087 0.000 0.752 330 L CB -0.082 41.882 42.059 -0.158 0.000 0.899 330 L HN 0.176 nan 8.230 nan 0.000 0.433 331 M N -1.544 118.035 119.600 -0.035 0.000 2.426 331 M HA 0.313 4.793 4.480 -0.000 0.000 0.289 331 M C -1.518 175.000 176.300 0.364 0.000 1.168 331 M CA -0.172 55.220 55.300 0.153 0.000 0.933 331 M CB 2.401 35.136 32.600 0.225 0.000 1.750 331 M HN -0.242 nan 8.290 nan 0.000 0.494 332 T N 1.376 116.109 114.554 0.299 0.000 3.012 332 T HA 0.355 4.705 4.350 -0.000 0.000 0.330 332 T C -1.590 173.204 174.700 0.156 0.000 1.321 332 T CA -0.368 61.909 62.100 0.295 0.000 1.067 332 T CB 1.835 70.841 68.868 0.231 0.000 1.235 332 T HN 0.676 nan 8.240 nan 0.000 0.479 333 S N 3.288 119.043 115.700 0.091 0.000 2.494 333 S HA 0.277 4.747 4.470 -0.000 0.000 0.312 333 S C 1.498 176.117 174.600 0.032 0.000 1.121 333 S CA -0.615 57.605 58.200 0.034 0.000 1.068 333 S CB -0.243 62.942 63.200 -0.024 0.000 1.141 333 S HN 0.546 nan 8.310 nan 0.000 0.527 334 V N 5.062 124.999 119.914 0.039 0.000 2.427 334 V HA 0.036 4.156 4.120 -0.000 0.000 0.248 334 V C 0.696 176.800 176.094 0.017 0.000 1.051 334 V CA 1.165 63.484 62.300 0.032 0.000 1.048 334 V CB -0.459 31.383 31.823 0.032 0.000 0.666 334 V HN 0.730 nan 8.190 nan 0.000 0.456 335 L N 0.049 121.278 121.223 0.011 0.000 2.491 335 L HA 0.759 5.099 4.340 -0.000 0.000 0.267 335 L C -0.096 176.771 176.870 -0.005 0.000 0.971 335 L CA -0.432 54.410 54.840 0.003 0.000 0.857 335 L CB 1.045 43.106 42.059 0.004 0.000 1.226 335 L HN 0.031 nan 8.230 nan 0.000 0.408 336 A N 5.542 128.354 122.820 -0.013 0.000 2.406 336 A HA 0.620 4.940 4.320 -0.000 0.000 0.243 336 A C -2.229 175.343 177.584 -0.019 0.000 1.082 336 A CA -0.974 51.049 52.037 -0.023 0.000 0.786 336 A CB -0.694 18.287 19.000 -0.032 0.000 1.029 336 A HN 0.670 nan 8.150 nan 0.000 0.495 337 P HA 0.064 nan 4.420 nan 0.000 0.257 337 P C -0.396 176.894 177.300 -0.017 0.000 1.162 337 P CA 1.043 64.132 63.100 -0.019 0.000 0.762 337 P CB 0.224 31.910 31.700 -0.023 0.000 0.753 338 S N 1.464 117.156 115.700 -0.013 0.000 2.570 338 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 338 S C 0.188 174.782 174.600 -0.009 0.000 1.149 338 S CA -0.722 57.472 58.200 -0.011 0.000 0.837 338 S CB 1.176 64.371 63.200 -0.010 0.000 1.124 338 S HN 0.477 nan 8.310 nan 0.000 0.465 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925