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 3dsm_1_A DATA FIRST_RESID 15 DATA SEQUENCE ASGLFITNEG NFQYSNATLS YYDPATCEVE NEVFYRANGF KLGDVAQSXV DATA SEQUENCE IRDGIGWIVV NNSHVIFAID INTFKEVGRI TGFTSPRYIH FLSDEKAYVT DATA SEQUENCE QIWDYRIFII NPKTYEITGY IECPDXDXES GSTEQXVQYG KYVYVNCWSY DATA SEQUENCE QNRILKIDTE TDKVVDELTI GIQPTSLVXD KYNKXWTITD GGYEGSPYGY DATA SEQUENCE EAPSLYRIDA ETFTVEKQFK FKLGDWPSEV QLNGTRDTLY WINNDIWRXP DATA SEQUENCE VEADRVPVRP FLEFRDTKYY GLTVNPNNGE VYVADAIDYQ QQGIVYRYSP DATA SEQUENCE QGKLIDEFYV GIIPGAFCWK LEHHHHH 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.640 177.584 0.094 0.000 1.274 15 A CA 0.000 52.062 52.037 0.041 0.000 0.836 15 A CB 0.000 19.017 19.000 0.029 0.000 0.831 16 S N -0.277 115.474 115.700 0.085 0.000 2.572 16 S HA 0.614 5.085 4.470 0.002 0.000 0.279 16 S C 0.600 175.274 174.600 0.122 0.000 1.341 16 S CA 0.590 58.869 58.200 0.131 0.000 1.043 16 S CB 1.042 64.305 63.200 0.106 0.000 0.887 16 S HN 1.808 nan 8.310 nan 0.000 0.516 17 G N 0.142 109.039 108.800 0.162 0.000 2.645 17 G HA2 0.592 4.553 3.960 0.002 0.000 0.292 17 G HA3 0.592 4.553 3.960 0.002 0.000 0.292 17 G C -2.164 172.650 174.900 -0.143 0.000 1.415 17 G CA -0.657 44.367 45.100 -0.126 0.000 0.785 17 G HN 0.608 nan 8.290 nan 0.000 0.483 18 L N -0.217 120.649 121.223 -0.595 0.000 2.438 18 L HA 0.808 5.150 4.340 0.002 0.000 0.270 18 L C -1.614 174.960 176.870 -0.492 0.000 0.972 18 L CA -0.816 53.674 54.840 -0.584 0.000 0.831 18 L CB 1.343 42.890 42.059 -0.855 0.000 1.273 18 L HN 0.391 nan 8.230 nan 0.000 0.405 19 F N 5.248 125.119 119.950 -0.132 0.000 2.379 19 F HA 0.641 5.170 4.527 0.002 0.000 0.332 19 F C -0.102 175.651 175.800 -0.080 0.000 1.096 19 F CA -0.170 57.830 58.000 0.001 0.000 1.105 19 F CB 1.437 40.488 39.000 0.085 0.000 1.189 19 F HN 0.234 nan 8.300 nan 0.000 0.515 20 I N 1.406 122.035 120.570 0.099 0.000 2.468 20 I HA 0.241 4.412 4.170 0.002 0.000 0.285 20 I C -0.282 175.782 176.117 -0.087 0.000 1.039 20 I CA -0.557 60.667 61.300 -0.127 0.000 1.074 20 I CB 1.821 39.740 38.000 -0.135 0.000 1.228 20 I HN 0.553 nan 8.210 nan 0.000 0.436 21 T N 1.860 116.331 114.554 -0.137 0.000 2.909 21 T HA 0.488 4.839 4.350 0.002 0.000 0.289 21 T C -0.160 174.482 174.700 -0.097 0.000 1.005 21 T CA -0.805 61.244 62.100 -0.085 0.000 1.084 21 T CB 0.868 69.691 68.868 -0.076 0.000 0.975 21 T HN 0.458 nan 8.240 nan 0.000 0.509 22 N N 2.272 120.939 118.700 -0.055 0.000 2.442 22 N HA 0.159 4.900 4.740 0.002 0.000 0.274 22 N C 0.631 176.134 175.510 -0.012 0.000 1.002 22 N CA -0.509 52.521 53.050 -0.034 0.000 0.910 22 N CB 2.311 40.780 38.487 -0.029 0.000 1.244 22 N HN 0.731 nan 8.380 nan 0.000 0.492 23 E N 1.601 121.812 120.200 0.020 0.000 2.118 23 E HA -0.106 4.246 4.350 0.002 0.000 0.195 23 E C 1.166 177.780 176.600 0.024 0.000 0.992 23 E CA 0.949 57.371 56.400 0.036 0.000 0.804 23 E CB 0.023 29.772 29.700 0.081 0.000 0.741 23 E HN 0.868 nan 8.360 nan 0.000 0.458 24 G N 0.958 109.762 108.800 0.006 0.000 2.598 24 G HA2 -0.284 3.678 3.960 0.002 0.000 0.244 24 G HA3 -0.284 3.678 3.960 0.002 0.000 0.244 24 G C -0.636 174.263 174.900 -0.001 0.000 1.302 24 G CA -0.092 45.008 45.100 0.000 0.000 0.903 24 G HN 0.316 nan 8.290 nan 0.000 0.575 25 N N -0.713 117.981 118.700 -0.010 0.000 2.405 25 N HA 0.539 5.281 4.740 0.002 0.000 0.299 25 N C -0.211 175.375 175.510 0.127 0.000 1.075 25 N CA -0.559 52.474 53.050 -0.029 0.000 0.884 25 N CB 1.621 39.904 38.487 -0.341 0.000 1.194 25 N HN 0.613 nan 8.380 nan 0.000 0.491 26 F N 2.191 122.158 119.950 0.029 0.000 2.602 26 F HA -0.103 4.425 4.527 0.002 0.000 0.385 26 F C 1.365 177.267 175.800 0.170 0.000 1.063 26 F CA 0.779 58.828 58.000 0.082 0.000 1.233 26 F CB 0.252 39.286 39.000 0.057 0.000 1.067 26 F HN 0.708 nan 8.300 nan 0.000 0.564 27 Q N 3.308 122.753 119.800 -0.592 0.000 2.460 27 Q HA -0.303 4.039 4.340 0.002 0.000 0.248 27 Q C -0.555 175.395 176.000 -0.084 0.000 0.847 27 Q CA 1.360 56.910 55.803 -0.422 0.000 1.214 27 Q CB -1.494 27.001 28.738 -0.404 0.000 1.523 27 Q HN 0.905 nan 8.270 nan 0.000 0.602 28 Y N -0.571 119.647 120.300 -0.137 0.000 2.444 28 Y HA 0.169 4.721 4.550 0.002 0.000 0.249 28 Y C 0.907 176.767 175.900 -0.067 0.000 1.134 28 Y CA 0.894 58.952 58.100 -0.070 0.000 1.261 28 Y CB 0.813 39.254 38.460 -0.031 0.000 1.143 28 Y HN 0.361 nan 8.280 nan 0.000 0.523 29 S N 1.346 117.069 115.700 0.038 0.000 3.477 29 S HA -0.262 4.209 4.470 0.002 0.000 0.371 29 S C 0.013 174.627 174.600 0.024 0.000 0.965 29 S CA 0.936 59.141 58.200 0.008 0.000 1.239 29 S CB -2.229 60.961 63.200 -0.017 0.000 0.918 29 S HN 0.724 nan 8.310 nan 0.000 0.498 30 N N -0.381 118.350 118.700 0.051 0.000 2.351 30 N HA 0.513 5.254 4.740 0.002 0.000 0.254 30 N C 0.125 175.637 175.510 0.004 0.000 1.241 30 N CA 0.064 53.132 53.050 0.030 0.000 0.883 30 N CB 0.286 38.817 38.487 0.074 0.000 1.202 30 N HN 0.842 nan 8.380 nan 0.000 0.512 31 A N 0.673 123.490 122.820 -0.004 0.000 2.445 31 A HA 0.569 4.891 4.320 0.002 0.000 0.242 31 A C 0.606 178.166 177.584 -0.040 0.000 1.075 31 A CA 0.270 52.294 52.037 -0.020 0.000 0.777 31 A CB 0.029 19.014 19.000 -0.026 0.000 1.013 31 A HN 0.547 nan 8.150 nan 0.000 0.493 32 T N -0.973 113.558 114.554 -0.038 0.000 2.816 32 T HA 0.601 4.952 4.350 0.002 0.000 0.299 32 T C -1.036 173.647 174.700 -0.028 0.000 1.230 32 T CA -0.681 61.401 62.100 -0.029 0.000 1.007 32 T CB 0.986 69.853 68.868 -0.002 0.000 1.289 32 T HN 1.080 nan 8.240 nan 0.000 0.508 33 L N 1.075 122.297 121.223 -0.002 0.000 2.341 33 L HA 0.822 5.163 4.340 0.002 0.000 0.278 33 L C -0.663 176.224 176.870 0.028 0.000 1.005 33 L CA -0.048 54.803 54.840 0.019 0.000 0.818 33 L CB 2.065 44.146 42.059 0.036 0.000 1.259 33 L HN 0.939 nan 8.230 nan 0.000 0.418 34 S N 3.263 118.994 115.700 0.052 0.000 2.607 34 S HA 0.628 5.099 4.470 0.002 0.000 0.303 34 S C -1.719 172.912 174.600 0.052 0.000 1.086 34 S CA -0.350 57.879 58.200 0.048 0.000 0.995 34 S CB 1.527 64.773 63.200 0.078 0.000 1.084 34 S HN 0.519 nan 8.310 nan 0.000 0.507 35 Y N 1.919 122.117 120.300 -0.170 0.000 2.354 35 Y HA 0.544 5.095 4.550 0.003 0.000 0.330 35 Y C -1.648 174.153 175.900 -0.165 0.000 1.011 35 Y CA -0.919 56.990 58.100 -0.319 0.000 1.099 35 Y CB 0.935 39.105 38.460 -0.484 0.000 1.179 35 Y HN 0.739 nan 8.280 nan 0.000 0.442 36 Y N 5.696 125.476 120.300 -0.867 0.000 2.377 36 Y HA 0.459 5.010 4.550 0.002 0.000 0.339 36 Y C -1.010 174.408 175.900 -0.804 0.000 1.011 36 Y CA -0.712 56.932 58.100 -0.759 0.000 1.093 36 Y CB 1.249 39.241 38.460 -0.779 0.000 1.201 36 Y HN 0.646 nan 8.280 nan 0.000 0.455 37 D N 7.674 127.425 120.400 -1.083 0.000 2.427 37 D HA 0.292 4.933 4.640 0.002 0.000 0.226 37 D C -2.211 173.491 176.300 -0.997 0.000 1.076 37 D CA -2.421 51.117 54.000 -0.770 0.000 0.849 37 D CB 2.084 42.644 40.800 -0.399 0.000 1.052 37 D HN 0.378 nan 8.370 nan 0.000 0.515 38 P HA -0.064 nan 4.420 nan 0.000 0.220 38 P C 0.904 178.109 177.300 -0.159 0.000 1.148 38 P CA 0.855 63.801 63.100 -0.256 0.000 0.803 38 P CB 0.375 32.180 31.700 0.175 0.000 0.782 39 A N -0.639 122.085 122.820 -0.161 0.000 1.968 39 A HA -0.097 4.224 4.320 0.002 0.000 0.217 39 A C 2.087 179.604 177.584 -0.111 0.000 1.169 39 A CA 2.123 54.104 52.037 -0.093 0.000 0.638 39 A CB -1.523 17.437 19.000 -0.066 0.000 0.812 39 A HN 0.330 nan 8.150 nan 0.000 0.446 40 T N -6.926 107.519 114.554 -0.182 0.000 3.001 40 T HA 0.135 4.486 4.350 0.002 0.000 0.251 40 T C 0.683 175.284 174.700 -0.164 0.000 1.040 40 T CA 0.617 62.630 62.100 -0.146 0.000 0.985 40 T CB -0.740 68.047 68.868 -0.135 0.000 1.011 40 T HN 0.745 nan 8.240 nan 0.000 0.509 41 C N 2.132 121.254 119.300 -0.296 0.000 4.432 41 C HA -0.084 4.377 4.460 0.002 0.000 0.294 41 C C 0.009 174.914 174.990 -0.142 0.000 1.398 41 C CA 0.147 59.048 59.018 -0.195 0.000 1.988 41 C CB -2.321 25.441 27.740 0.036 0.000 1.251 41 C HN 0.626 nan 8.230 nan 0.000 0.791 42 E N -0.303 119.700 120.200 -0.327 0.000 2.183 42 E HA 0.672 5.023 4.350 0.002 0.000 0.271 42 E C -0.236 176.246 176.600 -0.196 0.000 0.919 42 E CA -0.260 56.042 56.400 -0.163 0.000 0.781 42 E CB 2.273 31.906 29.700 -0.112 0.000 1.140 42 E HN 0.273 nan 8.360 nan 0.000 0.402 43 V N 2.118 122.007 119.914 -0.042 0.000 2.628 43 V HA 0.371 4.492 4.120 0.002 0.000 0.306 43 V C -0.733 175.390 176.094 0.048 0.000 1.045 43 V CA -0.567 61.723 62.300 -0.016 0.000 0.905 43 V CB 1.983 33.818 31.823 0.019 0.000 0.997 43 V HN 0.683 nan 8.190 nan 0.000 0.436 44 E N 4.251 124.489 120.200 0.062 0.000 2.187 44 E HA 0.474 4.826 4.350 0.002 0.000 0.268 44 E C -0.868 175.770 176.600 0.064 0.000 0.896 44 E CA -0.542 55.903 56.400 0.075 0.000 0.766 44 E CB 1.518 31.278 29.700 0.100 0.000 1.142 44 E HN 0.871 nan 8.360 nan 0.000 0.408 45 N N 2.319 121.058 118.700 0.065 0.000 2.443 45 N HA 0.171 4.912 4.740 0.002 0.000 0.293 45 N C -1.039 174.502 175.510 0.052 0.000 1.159 45 N CA -0.706 52.380 53.050 0.060 0.000 0.904 45 N CB 1.112 39.644 38.487 0.075 0.000 1.214 45 N HN 0.508 nan 8.380 nan 0.000 0.513 46 E N -0.784 119.447 120.200 0.052 0.000 2.360 46 E HA -0.203 4.149 4.350 0.002 0.000 0.238 46 E C 0.965 177.610 176.600 0.076 0.000 1.186 46 E CA 0.177 56.628 56.400 0.085 0.000 0.719 46 E CB -1.675 28.099 29.700 0.123 0.000 1.236 46 E HN 0.498 nan 8.360 nan 0.000 0.386 47 V N -2.409 117.495 119.914 -0.016 0.000 2.626 47 V HA -0.200 3.921 4.120 0.002 0.000 0.252 47 V C 1.862 177.902 176.094 -0.090 0.000 1.067 47 V CA 1.899 64.120 62.300 -0.132 0.000 1.081 47 V CB -0.588 30.916 31.823 -0.533 0.000 0.686 47 V HN 0.362 nan 8.190 nan 0.000 0.468 48 F N 0.863 120.709 119.950 -0.174 0.000 2.084 48 F HA -0.077 4.451 4.527 0.002 0.000 0.296 48 F C 2.334 178.000 175.800 -0.224 0.000 1.111 48 F CA 2.053 59.932 58.000 -0.202 0.000 1.224 48 F CB -0.548 38.312 39.000 -0.235 0.000 0.991 48 F HN 0.239 nan 8.300 nan 0.000 0.471 49 Y N 1.573 121.857 120.300 -0.028 0.000 2.181 49 Y HA -0.151 4.401 4.550 0.002 0.000 0.288 49 Y C 2.448 178.240 175.900 -0.180 0.000 1.146 49 Y CA 1.781 59.800 58.100 -0.134 0.000 1.164 49 Y CB -0.491 37.960 38.460 -0.015 0.000 0.982 49 Y HN -0.036 nan 8.280 nan 0.000 0.515 50 R N -0.140 120.243 120.500 -0.195 0.000 2.152 50 R HA -0.079 4.262 4.340 0.002 0.000 0.232 50 R C 2.258 178.399 176.300 -0.266 0.000 1.117 50 R CA 1.102 57.055 56.100 -0.244 0.000 0.981 50 R CB -0.541 29.727 30.300 -0.052 0.000 0.870 50 R HN 0.453 nan 8.270 nan 0.000 0.451 51 A N 0.721 123.385 122.820 -0.260 0.000 2.044 51 A HA 0.029 4.350 4.320 0.002 0.000 0.213 51 A C 1.580 178.936 177.584 -0.379 0.000 1.169 51 A CA 0.530 52.422 52.037 -0.241 0.000 0.724 51 A CB 0.115 19.051 19.000 -0.107 0.000 0.840 51 A HN 0.194 nan 8.150 nan 0.000 0.463 52 N N -1.579 116.752 118.700 -0.615 0.000 2.407 52 N HA 0.131 4.873 4.740 0.002 0.000 0.182 52 N C 1.217 176.444 175.510 -0.471 0.000 1.079 52 N CA 1.055 53.690 53.050 -0.692 0.000 0.882 52 N CB 0.820 38.439 38.487 -1.446 0.000 1.106 52 N HN 0.550 nan 8.380 nan 0.000 0.461 53 G N 1.215 109.678 108.800 -0.561 0.000 2.176 53 G HA2 -0.238 3.723 3.960 0.002 0.000 0.253 53 G HA3 -0.238 3.723 3.960 0.002 0.000 0.253 53 G C -0.054 174.842 174.900 -0.006 0.000 0.979 53 G CA 0.631 45.503 45.100 -0.379 0.000 0.641 53 G HN 0.416 nan 8.290 nan 0.000 0.530 54 F N -0.787 119.205 119.950 0.070 0.000 2.613 54 F HA 0.852 5.381 4.527 0.002 0.000 0.314 54 F C 0.011 176.100 175.800 0.482 0.000 1.075 54 F CA -2.132 56.052 58.000 0.307 0.000 0.945 54 F CB 0.936 40.042 39.000 0.177 0.000 1.310 54 F HN -0.012 nan 8.300 nan 0.000 0.467 55 K N 1.654 122.352 120.400 0.498 0.000 2.414 55 K HA 0.139 4.460 4.320 0.002 0.000 0.272 55 K C 0.670 177.403 176.600 0.221 0.000 0.993 55 K CA -0.419 56.028 56.287 0.266 0.000 0.964 55 K CB 0.971 33.537 32.500 0.111 0.000 0.925 55 K HN 0.736 nan 8.250 nan 0.000 0.487 56 L N 1.789 122.987 121.223 -0.041 0.000 2.083 56 L HA -0.070 4.271 4.340 0.002 0.000 0.209 56 L C 0.915 177.739 176.870 -0.077 0.000 1.083 56 L CA 2.483 57.049 54.840 -0.458 0.000 0.752 56 L CB -0.509 41.248 42.059 -0.503 0.000 0.899 56 L HN 1.036 nan 8.230 nan 0.000 0.433 57 G N -1.551 107.257 108.800 0.013 0.000 2.225 57 G HA2 -0.088 3.873 3.960 0.002 0.000 0.203 57 G HA3 -0.088 3.873 3.960 0.002 0.000 0.203 57 G C -1.515 173.393 174.900 0.013 0.000 1.335 57 G CA -0.138 44.999 45.100 0.062 0.000 1.183 57 G HN 0.220 nan 8.290 nan 0.000 0.488 58 D N -0.529 119.871 120.400 -0.001 0.000 2.492 58 D HA 0.520 5.161 4.640 0.002 0.000 0.248 58 D C 0.351 176.648 176.300 -0.006 0.000 1.101 58 D CA 0.736 54.722 54.000 -0.024 0.000 0.840 58 D CB 1.793 42.541 40.800 -0.085 0.000 1.209 58 D HN 1.598 nan 8.370 nan 0.000 0.524 59 V N 3.192 123.120 119.914 0.023 0.000 5.842 59 V HA -0.207 3.914 4.120 0.002 0.000 0.251 59 V C -0.255 175.846 176.094 0.011 0.000 0.667 59 V CA 0.587 62.916 62.300 0.048 0.000 0.844 59 V CB -1.257 30.639 31.823 0.122 0.000 0.924 59 V HN 0.758 nan 8.190 nan 0.000 0.443 60 A N 4.623 127.437 122.820 -0.011 0.000 2.488 60 A HA 0.510 4.832 4.320 0.002 0.000 0.249 60 A C 0.734 178.291 177.584 -0.044 0.000 1.083 60 A CA 0.799 52.812 52.037 -0.040 0.000 0.768 60 A CB 1.123 20.087 19.000 -0.059 0.000 1.017 60 A HN 1.268 nan 8.150 nan 0.000 0.496 61 Q N 1.742 121.488 119.800 -0.089 0.000 2.462 61 Q HA 0.191 4.532 4.340 0.002 0.000 0.224 61 Q C 0.569 176.433 176.000 -0.228 0.000 0.911 61 Q CA 1.385 57.096 55.803 -0.153 0.000 0.925 61 Q CB 0.328 28.931 28.738 -0.225 0.000 1.063 61 Q HN 1.078 nan 8.270 nan 0.000 0.572 65 I N 3.299 123.999 120.570 0.216 0.000 2.406 65 I HA 0.669 4.840 4.170 0.002 0.000 0.290 65 I C -0.237 175.945 176.117 0.109 0.000 0.999 65 I CA -0.532 60.882 61.300 0.191 0.000 1.124 65 I CB 1.873 39.995 38.000 0.202 0.000 1.289 65 I HN 0.553 nan 8.210 nan 0.000 0.441 66 R N 6.139 126.677 120.500 0.064 0.000 2.502 66 R HA 0.208 4.550 4.340 0.002 0.000 0.298 66 R C -1.223 175.028 176.300 -0.082 0.000 1.018 66 R CA -0.469 55.566 56.100 -0.110 0.000 0.899 66 R CB 0.995 30.980 30.300 -0.526 0.000 1.181 66 R HN 0.650 nan 8.270 nan 0.000 0.444 67 D N 3.900 124.218 120.400 -0.135 0.000 2.890 67 D HA -0.192 4.450 4.640 0.002 0.000 0.226 67 D C 0.745 176.762 176.300 -0.473 0.000 1.207 67 D CA 1.897 55.583 54.000 -0.522 0.000 0.764 67 D CB -0.707 39.872 40.800 -0.368 0.000 0.948 67 D HN 1.097 nan 8.370 nan 0.000 0.404 68 G N -0.016 108.634 108.800 -0.250 0.000 2.175 68 G HA2 -0.328 3.634 3.960 0.002 0.000 0.265 68 G HA3 -0.328 3.634 3.960 0.002 0.000 0.265 68 G C 0.415 175.320 174.900 0.008 0.000 0.979 68 G CA 0.570 45.669 45.100 -0.003 0.000 0.663 68 G HN 0.604 nan 8.290 nan 0.000 0.533 69 I N 0.559 121.133 120.570 0.006 0.000 2.498 69 I HA 0.589 4.761 4.170 0.002 0.000 0.290 69 I C 0.636 176.741 176.117 -0.020 0.000 1.032 69 I CA -0.682 60.599 61.300 -0.032 0.000 1.073 69 I CB 2.185 40.176 38.000 -0.015 0.000 1.251 69 I HN 0.107 nan 8.210 nan 0.000 0.426 70 G N 4.909 113.630 108.800 -0.132 0.000 2.343 70 G HA2 0.510 4.472 3.960 0.002 0.000 0.319 70 G HA3 0.510 4.472 3.960 0.002 0.000 0.319 70 G C -1.844 172.960 174.900 -0.160 0.000 1.126 70 G CA -0.289 44.757 45.100 -0.091 0.000 0.889 70 G HN 0.496 nan 8.290 nan 0.000 0.457 71 W N 2.510 123.867 121.300 0.095 0.000 2.329 71 W HA 0.552 5.213 4.660 0.002 0.000 0.312 71 W C -0.133 176.443 176.519 0.095 0.000 1.054 71 W CA -0.765 56.680 57.345 0.167 0.000 1.245 71 W CB 1.234 30.860 29.460 0.276 0.000 1.255 71 W HN 0.186 nan 8.180 nan 0.000 0.436 72 I N 4.245 124.959 120.570 0.241 0.000 2.339 72 I HA 0.263 4.435 4.170 0.002 0.000 0.290 72 I C -0.201 175.992 176.117 0.127 0.000 0.994 72 I CA -1.088 60.291 61.300 0.132 0.000 1.191 72 I CB 0.881 38.920 38.000 0.064 0.000 1.343 72 I HN -0.054 nan 8.210 nan 0.000 0.458 73 V N 7.431 127.363 119.914 0.030 0.000 2.406 73 V HA 0.195 4.316 4.120 0.002 0.000 0.272 73 V C 0.190 176.251 176.094 -0.056 0.000 1.043 73 V CA -0.521 61.749 62.300 -0.049 0.000 0.915 73 V CB 1.435 33.160 31.823 -0.163 0.000 0.988 73 V HN 0.434 nan 8.190 nan 0.000 0.466 74 V N 5.560 125.457 119.914 -0.028 0.000 2.257 74 V HA 0.220 4.341 4.120 0.002 0.000 0.269 74 V C 1.400 177.464 176.094 -0.050 0.000 1.040 74 V CA -0.392 61.897 62.300 -0.018 0.000 0.813 74 V CB 0.533 32.388 31.823 0.053 0.000 1.065 74 V HN 0.965 nan 8.190 nan 0.000 0.457 75 N N 4.396 123.059 118.700 -0.062 0.000 2.049 75 N HA -0.248 4.493 4.740 0.002 0.000 0.198 75 N C 1.207 176.670 175.510 -0.079 0.000 1.030 75 N CA 2.321 55.340 53.050 -0.053 0.000 0.870 75 N CB 0.176 38.660 38.487 -0.005 0.000 1.045 75 N HN 0.649 nan 8.380 nan 0.000 0.434 76 N N -0.306 118.353 118.700 -0.069 0.000 2.295 76 N HA 0.153 4.895 4.740 0.002 0.000 0.221 76 N C -0.327 174.993 175.510 -0.316 0.000 1.129 76 N CA -0.057 52.897 53.050 -0.160 0.000 0.836 76 N CB 0.215 38.695 38.487 -0.013 0.000 1.040 76 N HN 0.057 nan 8.380 nan 0.000 0.494 77 S N -0.954 114.583 115.700 -0.272 0.000 2.666 77 S HA 0.108 4.579 4.470 0.002 0.000 0.239 77 S C -0.514 174.060 174.600 -0.043 0.000 1.031 77 S CA -0.347 57.779 58.200 -0.124 0.000 1.015 77 S CB 0.006 63.222 63.200 0.026 0.000 0.981 77 S HN 0.419 nan 8.310 nan 0.000 0.547 78 H N 0.027 119.153 119.070 0.092 0.000 2.741 78 H HA -0.132 4.426 4.556 0.002 0.000 0.305 78 H C -0.276 175.154 175.328 0.171 0.000 1.169 78 H CA 0.941 57.066 56.048 0.129 0.000 1.144 78 H CB -2.004 27.810 29.762 0.087 0.000 1.397 78 H HN 0.370 nan 8.280 nan 0.000 0.409 79 V N -0.199 119.841 119.914 0.211 0.000 3.178 79 V HA 0.638 4.759 4.120 0.002 0.000 0.302 79 V C -1.024 175.111 176.094 0.069 0.000 1.262 79 V CA -0.914 61.475 62.300 0.149 0.000 1.030 79 V CB 3.351 35.061 31.823 -0.188 0.000 1.074 79 V HN 0.213 nan 8.190 nan 0.000 0.438 80 I N 4.157 124.790 120.570 0.106 0.000 2.466 80 I HA 0.472 4.643 4.170 0.002 0.000 0.289 80 I C -1.380 174.772 176.117 0.059 0.000 1.026 80 I CA -0.315 61.061 61.300 0.127 0.000 1.078 80 I CB 1.922 40.087 38.000 0.274 0.000 1.249 80 I HN 0.455 nan 8.210 nan 0.000 0.429 81 F N 4.364 124.430 119.950 0.193 0.000 2.404 81 F HA 0.630 5.158 4.527 0.002 0.000 0.339 81 F C 0.586 176.391 175.800 0.008 0.000 1.105 81 F CA -0.510 57.576 58.000 0.143 0.000 1.087 81 F CB 1.723 40.821 39.000 0.162 0.000 1.143 81 F HN 0.394 nan 8.300 nan 0.000 0.491 82 A N 5.676 128.523 122.820 0.045 0.000 2.271 82 A HA 0.792 5.114 4.320 0.002 0.000 0.317 82 A C -0.594 176.890 177.584 -0.167 0.000 1.245 82 A CA -0.520 51.250 52.037 -0.445 0.000 0.857 82 A CB 0.101 18.642 19.000 -0.765 0.000 1.175 82 A HN 0.769 nan 8.150 nan 0.000 0.512 83 I N -0.635 119.840 120.570 -0.158 0.000 2.892 83 I HA 0.516 4.688 4.170 0.002 0.000 0.306 83 I C -0.567 175.511 176.117 -0.066 0.000 1.078 83 I CA -0.948 60.321 61.300 -0.052 0.000 1.032 83 I CB 2.030 40.060 38.000 0.051 0.000 1.229 83 I HN 0.490 nan 8.210 nan 0.000 0.435 84 D N 4.483 124.860 120.400 -0.038 0.000 2.343 84 D HA 0.151 4.792 4.640 0.002 0.000 0.255 84 D C 1.343 177.647 176.300 0.007 0.000 1.187 84 D CA -0.258 53.719 54.000 -0.038 0.000 0.875 84 D CB 1.259 42.017 40.800 -0.070 0.000 1.136 84 D HN 0.726 nan 8.370 nan 0.000 0.469 85 I N 1.467 122.068 120.570 0.051 0.000 3.010 85 I HA -0.164 4.007 4.170 0.002 0.000 0.271 85 I C 0.836 176.994 176.117 0.068 0.000 1.293 85 I CA 0.565 61.986 61.300 0.200 0.000 1.452 85 I CB -0.169 37.982 38.000 0.253 0.000 1.082 85 I HN 0.158 nan 8.210 nan 0.000 0.484 86 N N 1.218 119.812 118.700 -0.176 0.000 2.508 86 N HA -0.023 4.718 4.740 0.002 0.000 0.186 86 N C 1.923 176.970 175.510 -0.771 0.000 1.034 86 N CA 1.816 54.625 53.050 -0.402 0.000 0.885 86 N CB 0.011 38.366 38.487 -0.220 0.000 1.135 86 N HN 0.544 nan 8.380 nan 0.000 0.435 87 T N -2.188 112.038 114.554 -0.546 0.000 3.044 87 T HA 0.139 4.490 4.350 0.002 0.000 0.250 87 T C 0.439 174.865 174.700 -0.456 0.000 1.081 87 T CA -0.037 61.752 62.100 -0.519 0.000 1.040 87 T CB -0.148 68.566 68.868 -0.255 0.000 0.962 87 T HN 0.071 nan 8.240 nan 0.000 0.506 88 F N 0.196 120.092 119.950 -0.090 0.000 2.825 88 F HA -0.173 4.355 4.527 0.002 0.000 0.358 88 F C 0.466 176.143 175.800 -0.205 0.000 0.639 88 F CA -0.106 57.837 58.000 -0.094 0.000 1.153 88 F CB -2.292 36.660 39.000 -0.080 0.000 1.610 88 F HN 0.281 nan 8.300 nan 0.000 0.305 89 K N 1.859 122.212 120.400 -0.078 0.000 2.270 89 K HA 0.189 4.510 4.320 0.002 0.000 0.276 89 K C 0.729 177.254 176.600 -0.126 0.000 1.023 89 K CA -0.446 55.746 56.287 -0.158 0.000 0.955 89 K CB 0.792 33.213 32.500 -0.132 0.000 0.975 89 K HN 0.261 nan 8.250 nan 0.000 0.471 90 E N 2.126 122.234 120.200 -0.153 0.000 2.376 90 E HA -0.026 4.325 4.350 0.002 0.000 0.266 90 E C 0.529 177.114 176.600 -0.025 0.000 1.009 90 E CA -0.187 56.196 56.400 -0.029 0.000 0.902 90 E CB 0.703 30.461 29.700 0.096 0.000 0.972 90 E HN 0.459 nan 8.360 nan 0.000 0.439 91 V N 1.094 120.981 119.914 -0.046 0.000 3.645 91 V HA 0.518 4.640 4.120 0.002 0.000 0.275 91 V C 0.583 176.564 176.094 -0.188 0.000 1.356 91 V CA 0.547 62.808 62.300 -0.065 0.000 1.051 91 V CB 0.332 32.140 31.823 -0.025 0.000 0.828 91 V HN 0.647 nan 8.190 nan 0.000 0.441 92 G N 0.677 109.307 108.800 -0.283 0.000 2.356 92 G HA2 0.650 4.612 3.960 0.002 0.000 0.294 92 G HA3 0.650 4.612 3.960 0.002 0.000 0.294 92 G C -1.416 173.277 174.900 -0.346 0.000 1.423 92 G CA -0.497 44.162 45.100 -0.735 0.000 0.806 92 G HN 0.760 nan 8.290 nan 0.000 0.527 93 R N -1.236 119.068 120.500 -0.327 0.000 2.690 93 R HA 0.720 5.061 4.340 0.002 0.000 0.269 93 R C -1.972 174.383 176.300 0.092 0.000 1.037 93 R CA -1.025 55.058 56.100 -0.028 0.000 0.877 93 R CB 1.218 31.460 30.300 -0.096 0.000 1.255 93 R HN 0.525 nan 8.270 nan 0.000 0.467 94 I N 2.220 122.896 120.570 0.177 0.000 2.447 94 I HA 0.353 4.524 4.170 0.002 0.000 0.287 94 I C -0.099 176.029 176.117 0.019 0.000 1.023 94 I CA -0.764 60.645 61.300 0.181 0.000 1.083 94 I CB 2.382 40.620 38.000 0.397 0.000 1.245 94 I HN 0.903 nan 8.210 nan 0.000 0.434 95 T N 0.672 115.144 114.554 -0.137 0.000 2.919 95 T HA 0.766 5.117 4.350 0.002 0.000 0.282 95 T C 0.844 175.330 174.700 -0.356 0.000 1.020 95 T CA -0.018 61.977 62.100 -0.174 0.000 0.994 95 T CB 1.842 70.663 68.868 -0.077 0.000 1.180 95 T HN 1.004 nan 8.240 nan 0.000 0.566 96 G N -0.335 108.340 108.800 -0.208 0.000 2.179 96 G HA2 -0.150 3.812 3.960 0.002 0.000 0.220 96 G HA3 -0.150 3.812 3.960 0.002 0.000 0.220 96 G C -0.157 174.695 174.900 -0.080 0.000 0.990 96 G CA -0.456 44.556 45.100 -0.146 0.000 0.646 96 G HN 0.681 nan 8.290 nan 0.000 0.517 97 F N 1.873 121.858 119.950 0.058 0.000 2.484 97 F HA 0.470 4.999 4.527 0.003 0.000 0.360 97 F C 2.020 177.793 175.800 -0.044 0.000 1.101 97 F CA 0.717 58.580 58.000 -0.230 0.000 1.251 97 F CB 0.747 39.591 39.000 -0.260 0.000 1.132 97 F HN -0.031 nan 8.300 nan 0.000 0.570 98 T N 0.106 114.679 114.554 0.030 0.000 2.674 98 T HA -0.157 4.195 4.350 0.002 0.000 0.265 98 T C 0.746 175.666 174.700 0.367 0.000 1.039 98 T CA 1.781 64.008 62.100 0.211 0.000 1.150 98 T CB -0.189 68.793 68.868 0.190 0.000 0.864 98 T HN 0.462 nan 8.240 nan 0.000 0.427 99 S N 1.225 117.038 115.700 0.189 0.000 2.828 99 S HA 0.238 4.710 4.470 0.002 0.000 0.149 99 S C -3.047 171.551 174.600 -0.003 0.000 0.924 99 S CA -1.101 57.190 58.200 0.152 0.000 1.044 99 S CB 0.686 64.055 63.200 0.282 0.000 1.595 99 S HN 0.011 nan 8.310 nan 0.000 0.454 100 P HA 0.191 nan 4.420 nan 0.000 0.266 100 P C 0.058 177.246 177.300 -0.185 0.000 1.195 100 P CA -0.105 62.850 63.100 -0.242 0.000 0.768 100 P CB 0.734 32.177 31.700 -0.428 0.000 0.838 101 R N 2.131 122.526 120.500 -0.175 0.000 2.207 101 R HA 0.258 4.600 4.340 0.002 0.000 0.184 101 R C 0.321 176.358 176.300 -0.437 0.000 1.280 101 R CA 0.930 56.921 56.100 -0.182 0.000 1.166 101 R CB -0.253 30.107 30.300 0.099 0.000 1.116 101 R HN 0.495 nan 8.270 nan 0.000 0.494 102 Y N -0.555 119.709 120.300 -0.059 0.000 2.609 102 Y HA 0.582 5.133 4.550 0.002 0.000 0.342 102 Y C -0.500 175.372 175.900 -0.047 0.000 1.058 102 Y CA -1.014 57.073 58.100 -0.023 0.000 1.055 102 Y CB 2.156 40.631 38.460 0.026 0.000 1.292 102 Y HN -0.054 nan 8.280 nan 0.000 0.476 103 I N 1.212 121.860 120.570 0.131 0.000 2.545 103 I HA 0.471 4.642 4.170 0.002 0.000 0.292 103 I C -1.650 174.506 176.117 0.064 0.000 1.040 103 I CA -0.547 60.742 61.300 -0.018 0.000 1.068 103 I CB 1.407 39.300 38.000 -0.178 0.000 1.251 103 I HN 0.827 nan 8.210 nan 0.000 0.424 104 H N 6.513 125.514 119.070 -0.115 0.000 2.658 104 H HA 0.468 5.025 4.556 0.002 0.000 0.337 104 H C -1.825 173.358 175.328 -0.241 0.000 1.009 104 H CA -0.408 55.612 56.048 -0.047 0.000 1.231 104 H CB 1.149 30.932 29.762 0.035 0.000 1.508 104 H HN 0.393 nan 8.280 nan 0.000 0.517 105 F N 5.403 124.945 119.950 -0.680 0.000 2.410 105 F HA 0.105 4.633 4.527 0.002 0.000 0.348 105 F C 0.554 175.984 175.800 -0.618 0.000 1.106 105 F CA -0.536 57.130 58.000 -0.556 0.000 1.163 105 F CB 1.051 39.809 39.000 -0.403 0.000 1.129 105 F HN 0.499 nan 8.300 nan 0.000 0.516 106 L N 1.284 122.340 121.223 -0.279 0.000 2.470 106 L HA 0.223 4.564 4.340 0.002 0.000 0.219 106 L C 0.647 177.453 176.870 -0.106 0.000 1.071 106 L CA 0.599 55.311 54.840 -0.213 0.000 0.850 106 L CB -0.938 40.945 42.059 -0.295 0.000 1.040 106 L HN 0.716 nan 8.230 nan 0.000 0.475 107 S N -2.780 112.883 115.700 -0.061 0.000 2.655 107 S HA 0.235 4.706 4.470 0.002 0.000 0.266 107 S C -0.103 174.517 174.600 0.033 0.000 1.149 107 S CA -0.534 57.653 58.200 -0.022 0.000 0.818 107 S CB 0.939 64.116 63.200 -0.039 0.000 1.130 107 S HN -0.093 nan 8.310 nan 0.000 0.476 108 D N 0.760 121.169 120.400 0.015 0.000 2.310 108 D HA 0.104 4.746 4.640 0.002 0.000 0.212 108 D C 0.966 177.279 176.300 0.022 0.000 0.965 108 D CA 1.188 55.205 54.000 0.029 0.000 0.879 108 D CB 0.039 40.847 40.800 0.013 0.000 0.921 108 D HN 0.684 nan 8.370 nan 0.000 0.510 109 E N -0.729 119.466 120.200 -0.008 0.000 2.562 109 E HA 0.148 4.499 4.350 0.002 0.000 0.214 109 E C 0.252 176.817 176.600 -0.058 0.000 0.979 109 E CA -0.136 56.246 56.400 -0.029 0.000 1.002 109 E CB 1.034 30.721 29.700 -0.023 0.000 1.048 109 E HN -0.053 nan 8.360 nan 0.000 0.488 110 K N 1.187 121.536 120.400 -0.084 0.000 2.553 110 K HA 0.675 4.997 4.320 0.002 0.000 0.250 110 K C -1.945 174.498 176.600 -0.261 0.000 0.953 110 K CA -0.553 55.651 56.287 -0.138 0.000 0.800 110 K CB 1.793 34.225 32.500 -0.114 0.000 1.243 110 K HN 0.031 nan 8.250 nan 0.000 0.435 111 A N 2.988 125.612 122.820 -0.327 0.000 2.594 111 A HA 0.642 4.964 4.320 0.002 0.000 0.295 111 A C -2.067 175.392 177.584 -0.207 0.000 1.071 111 A CA -0.689 51.040 52.037 -0.513 0.000 0.685 111 A CB 0.852 19.229 19.000 -1.038 0.000 1.285 111 A HN 0.517 nan 8.150 nan 0.000 0.405 112 Y N -0.094 120.110 120.300 -0.160 0.000 2.387 112 Y HA 0.609 5.161 4.550 0.002 0.000 0.330 112 Y C 0.039 175.896 175.900 -0.071 0.000 1.133 112 Y CA -1.588 56.486 58.100 -0.042 0.000 1.152 112 Y CB 1.930 40.416 38.460 0.043 0.000 1.215 112 Y HN 0.361 nan 8.280 nan 0.000 0.466 113 V N 2.734 122.739 119.914 0.152 0.000 2.447 113 V HA 0.290 4.411 4.120 0.002 0.000 0.292 113 V C -0.162 175.947 176.094 0.026 0.000 1.021 113 V CA -1.126 61.158 62.300 -0.026 0.000 0.850 113 V CB 1.348 33.002 31.823 -0.282 0.000 1.005 113 V HN 0.912 nan 8.190 nan 0.000 0.426 114 T N 2.639 117.220 114.554 0.043 0.000 2.813 114 T HA 0.641 4.992 4.350 0.002 0.000 0.297 114 T C -0.464 174.233 174.700 -0.005 0.000 1.036 114 T CA -0.626 61.514 62.100 0.067 0.000 1.044 114 T CB 1.293 70.233 68.868 0.121 0.000 0.993 114 T HN 0.573 nan 8.240 nan 0.000 0.535 115 Q N -0.002 119.811 119.800 0.022 0.000 2.462 115 Q HA 0.565 4.906 4.340 0.002 0.000 0.285 115 Q C -1.072 174.916 176.000 -0.021 0.000 1.035 115 Q CA -0.739 55.052 55.803 -0.020 0.000 0.799 115 Q CB 3.006 31.733 28.738 -0.018 0.000 1.452 115 Q HN 0.827 nan 8.270 nan 0.000 0.404 116 I N -0.398 120.119 120.570 -0.088 0.000 2.603 116 I HA 0.371 4.542 4.170 0.002 0.000 0.300 116 I C -0.768 175.228 176.117 -0.202 0.000 1.017 116 I CA -0.279 60.827 61.300 -0.323 0.000 1.098 116 I CB 1.024 38.662 38.000 -0.603 0.000 1.279 116 I HN 0.825 nan 8.210 nan 0.000 0.437 117 W N 4.925 126.276 121.300 0.084 0.000 4.034 117 W HA -0.208 4.453 4.660 0.003 0.000 0.345 117 W C -0.330 176.254 176.519 0.108 0.000 1.308 117 W CA 0.225 57.628 57.345 0.096 0.000 0.740 117 W CB -1.326 28.195 29.460 0.101 0.000 2.404 117 W HN 0.542 nan 8.180 nan 0.000 1.353 118 D N -0.490 120.054 120.400 0.240 0.000 2.706 118 D HA 0.131 4.772 4.640 0.002 0.000 0.225 118 D C -0.082 176.307 176.300 0.148 0.000 1.241 118 D CA -0.522 53.583 54.000 0.175 0.000 0.784 118 D CB 0.555 41.453 40.800 0.163 0.000 1.521 118 D HN -0.003 nan 8.370 nan 0.000 0.461 119 Y N 0.638 121.011 120.300 0.123 0.000 2.468 119 Y HA 0.475 5.026 4.550 0.002 0.000 0.268 119 Y C 0.261 176.217 175.900 0.093 0.000 1.177 119 Y CA -0.425 57.728 58.100 0.088 0.000 1.265 119 Y CB 0.295 38.792 38.460 0.061 0.000 1.103 119 Y HN -0.070 nan 8.280 nan 0.000 0.522 120 R N 1.026 121.376 120.500 -0.250 0.000 2.664 120 R HA 0.633 4.974 4.340 0.002 0.000 0.286 120 R C -1.216 175.189 176.300 0.175 0.000 0.967 120 R CA -0.893 55.139 56.100 -0.113 0.000 0.933 120 R CB 2.187 32.285 30.300 -0.335 0.000 1.146 120 R HN 0.149 nan 8.270 nan 0.000 0.468 121 I N 2.988 123.658 120.570 0.166 0.000 2.330 121 I HA 0.232 4.403 4.170 0.002 0.000 0.289 121 I C -0.562 175.748 176.117 0.321 0.000 1.001 121 I CA -0.631 60.791 61.300 0.204 0.000 1.193 121 I CB 0.736 38.726 38.000 -0.016 0.000 1.345 121 I HN 0.312 nan 8.210 nan 0.000 0.461 122 F N 6.785 126.828 119.950 0.154 0.000 2.495 122 F HA 0.279 4.808 4.527 0.002 0.000 0.365 122 F C 0.570 176.430 175.800 0.100 0.000 1.090 122 F CA -0.168 57.947 58.000 0.191 0.000 1.235 122 F CB 0.250 39.482 39.000 0.387 0.000 1.119 122 F HN 0.194 nan 8.300 nan 0.000 0.562 123 I N 5.522 126.154 120.570 0.104 0.000 2.359 123 I HA 0.479 4.650 4.170 0.002 0.000 0.294 123 I C -0.009 176.142 176.117 0.058 0.000 0.987 123 I CA -0.668 60.709 61.300 0.127 0.000 1.225 123 I CB 1.291 39.331 38.000 0.066 0.000 1.366 123 I HN 0.481 nan 8.210 nan 0.000 0.466 124 I N 2.394 123.001 120.570 0.061 0.000 3.239 124 I HA 0.597 4.768 4.170 0.002 0.000 0.314 124 I C -0.977 175.113 176.117 -0.045 0.000 1.126 124 I CA -0.874 60.444 61.300 0.030 0.000 0.973 124 I CB 2.318 40.385 38.000 0.113 0.000 1.252 124 I HN 0.402 nan 8.210 nan 0.000 0.463 125 N N 2.559 121.239 118.700 -0.033 0.000 2.626 125 N HA 0.430 5.171 4.740 0.002 0.000 0.249 125 N C -2.302 173.163 175.510 -0.075 0.000 1.021 125 N CA -2.273 50.744 53.050 -0.056 0.000 0.886 125 N CB 1.631 40.100 38.487 -0.031 0.000 1.149 125 N HN 0.348 nan 8.380 nan 0.000 0.517 126 P HA -0.144 nan 4.420 nan 0.000 0.217 126 P C 1.070 178.232 177.300 -0.230 0.000 1.148 126 P CA 1.328 64.349 63.100 -0.132 0.000 0.828 126 P CB 0.501 32.125 31.700 -0.126 0.000 0.783 127 K N -0.719 119.588 120.400 -0.154 0.000 2.155 127 K HA -0.065 4.256 4.320 0.002 0.000 0.203 127 K C 1.589 178.072 176.600 -0.195 0.000 1.052 127 K CA 1.713 57.902 56.287 -0.164 0.000 0.948 127 K CB -0.247 32.227 32.500 -0.042 0.000 0.728 127 K HN 0.206 nan 8.250 nan 0.000 0.448 128 T N -3.298 111.188 114.554 -0.114 0.000 3.040 128 T HA 0.028 4.379 4.350 0.002 0.000 0.250 128 T C -0.177 174.617 174.700 0.156 0.000 1.058 128 T CA -0.358 61.760 62.100 0.030 0.000 0.988 128 T CB -0.217 68.675 68.868 0.041 0.000 0.993 128 T HN 0.234 nan 8.240 nan 0.000 0.519 129 Y N 2.394 122.794 120.300 0.166 0.000 3.234 129 Y HA -0.213 4.338 4.550 0.002 0.000 0.207 129 Y C 0.298 176.266 175.900 0.113 0.000 1.316 129 Y CA 0.544 58.757 58.100 0.189 0.000 1.309 129 Y CB -2.435 36.129 38.460 0.173 0.000 1.408 129 Y HN 0.780 nan 8.280 nan 0.000 0.544 130 E N -1.341 118.958 120.200 0.165 0.000 2.413 130 E HA 0.732 5.084 4.350 0.002 0.000 0.277 130 E C -0.870 175.755 176.600 0.042 0.000 0.958 130 E CA -1.326 55.125 56.400 0.086 0.000 0.779 130 E CB 1.839 31.574 29.700 0.057 0.000 1.278 130 E HN 0.192 nan 8.360 nan 0.000 0.456 131 I N 2.135 122.699 120.570 -0.009 0.000 2.416 131 I HA 0.099 4.270 4.170 0.002 0.000 0.288 131 I C 1.042 177.081 176.117 -0.130 0.000 1.051 131 I CA -0.133 61.135 61.300 -0.053 0.000 1.375 131 I CB 1.205 39.154 38.000 -0.084 0.000 1.407 131 I HN 0.831 nan 8.210 nan 0.000 0.516 132 T N 0.995 115.457 114.554 -0.153 0.000 2.990 132 T HA 0.433 4.785 4.350 0.002 0.000 0.250 132 T C 0.623 175.176 174.700 -0.245 0.000 1.041 132 T CA 0.150 62.159 62.100 -0.151 0.000 1.010 132 T CB 0.636 69.455 68.868 -0.080 0.000 1.003 132 T HN 0.779 nan 8.240 nan 0.000 0.499 133 G N -0.424 108.115 108.800 -0.435 0.000 2.428 133 G HA2 0.533 4.494 3.960 0.002 0.000 0.304 133 G HA3 0.533 4.494 3.960 0.002 0.000 0.304 133 G C -2.392 171.991 174.900 -0.863 0.000 1.303 133 G CA -1.021 43.764 45.100 -0.526 0.000 0.825 133 G HN 0.168 nan 8.290 nan 0.000 0.484 134 Y N -1.198 119.022 120.300 -0.132 0.000 2.562 134 Y HA 0.690 5.241 4.550 0.002 0.000 0.345 134 Y C -0.052 175.783 175.900 -0.109 0.000 1.045 134 Y CA -0.904 57.089 58.100 -0.178 0.000 1.028 134 Y CB 2.402 40.699 38.460 -0.273 0.000 1.297 134 Y HN 0.417 nan 8.280 nan 0.000 0.463 135 I N 2.409 123.011 120.570 0.053 0.000 2.382 135 I HA 0.280 4.452 4.170 0.002 0.000 0.285 135 I C -0.685 175.462 176.117 0.049 0.000 1.007 135 I CA -0.605 60.691 61.300 -0.006 0.000 1.142 135 I CB 1.226 39.135 38.000 -0.151 0.000 1.289 135 I HN 0.567 nan 8.210 nan 0.000 0.453 136 E N 5.166 125.425 120.200 0.098 0.000 2.223 136 E HA 0.212 4.563 4.350 0.002 0.000 0.282 136 E C -0.872 175.837 176.600 0.181 0.000 1.046 136 E CA -0.444 56.078 56.400 0.204 0.000 0.857 136 E CB 1.127 30.985 29.700 0.264 0.000 1.055 136 E HN 0.527 nan 8.360 nan 0.000 0.409 137 C N 5.791 125.233 119.300 0.235 0.000 2.435 137 C HA 0.313 4.774 4.460 0.002 0.000 0.375 137 C C -1.513 173.556 174.990 0.132 0.000 1.281 137 C CA -1.466 57.646 59.018 0.157 0.000 1.963 137 C CB -0.400 27.431 27.740 0.151 0.000 2.490 137 C HN 0.622 nan 8.230 nan 0.000 0.557 138 P HA 0.246 nan 4.420 nan 0.000 0.275 138 P C -0.348 176.971 177.300 0.031 0.000 1.228 138 P CA 0.464 63.588 63.100 0.040 0.000 0.786 138 P CB 0.488 32.211 31.700 0.038 0.000 0.927 144 S N -0.323 115.564 115.700 0.312 0.000 3.009 144 S HA 0.474 4.946 4.470 0.002 0.000 0.254 144 S C 0.862 175.572 174.600 0.184 0.000 1.004 144 S CA -0.138 58.273 58.200 0.353 0.000 1.119 144 S CB 0.660 63.981 63.200 0.202 0.000 1.075 144 S HN 0.262 nan 8.310 nan 0.000 0.618 145 G N 1.032 109.948 108.800 0.194 0.000 2.554 145 G HA2 0.460 4.422 3.960 0.002 0.000 0.238 145 G HA3 0.460 4.422 3.960 0.002 0.000 0.238 145 G C -0.458 174.430 174.900 -0.019 0.000 1.259 145 G CA 0.065 45.236 45.100 0.119 0.000 0.843 145 G HN 0.804 nan 8.290 nan 0.000 0.582 146 S N -0.457 115.231 115.700 -0.021 0.000 2.582 146 S HA 0.560 5.031 4.470 0.002 0.000 0.296 146 S C -0.528 174.088 174.600 0.025 0.000 1.118 146 S CA -0.209 57.950 58.200 -0.068 0.000 0.947 146 S CB 0.748 63.830 63.200 -0.196 0.000 1.131 146 S HN 1.371 nan 8.310 nan 0.000 0.453 147 T N 1.905 116.493 114.554 0.057 0.000 2.876 147 T HA 0.790 5.142 4.350 0.002 0.000 0.289 147 T C 0.036 174.807 174.700 0.119 0.000 1.014 147 T CA -0.583 61.570 62.100 0.088 0.000 0.986 147 T CB 2.045 70.963 68.868 0.082 0.000 1.021 147 T HN 0.562 nan 8.240 nan 0.000 0.458 148 E N 1.431 121.705 120.200 0.122 0.000 3.419 148 E HA 0.338 4.690 4.350 0.002 0.000 0.273 148 E C 0.163 176.760 176.600 -0.006 0.000 0.962 148 E CA -0.194 56.287 56.400 0.135 0.000 1.015 148 E CB 0.445 30.211 29.700 0.110 0.000 2.979 148 E HN 0.762 nan 8.360 nan 0.000 0.568 152 Q N 2.185 121.995 119.800 0.017 0.000 2.245 152 Q HA 0.693 5.034 4.340 0.002 0.000 0.256 152 Q C -1.891 174.266 176.000 0.263 0.000 0.942 152 Q CA -0.847 55.014 55.803 0.096 0.000 0.896 152 Q CB 1.870 30.705 28.738 0.162 0.000 1.272 152 Q HN 1.022 nan 8.270 nan 0.000 0.442 153 Y N 4.608 124.986 120.300 0.129 0.000 2.535 153 Y HA 0.454 5.006 4.550 0.002 0.000 0.341 153 Y C 0.256 176.246 175.900 0.149 0.000 1.041 153 Y CA 0.436 58.637 58.100 0.169 0.000 1.307 153 Y CB 0.584 39.208 38.460 0.274 0.000 1.095 153 Y HN 0.928 nan 8.280 nan 0.000 0.534 154 G N 5.192 113.888 108.800 -0.173 0.000 2.591 154 G HA2 -0.429 3.532 3.960 0.002 0.000 0.298 154 G HA3 -0.429 3.532 3.960 0.002 0.000 0.298 154 G C 0.915 175.721 174.900 -0.156 0.000 1.195 154 G CA 0.635 45.599 45.100 -0.226 0.000 0.989 154 G HN 0.876 nan 8.290 nan 0.000 0.551 155 K N 0.099 120.329 120.400 -0.283 0.000 2.487 155 K HA 0.292 4.613 4.320 0.002 0.000 0.192 155 K C 0.210 176.594 176.600 -0.360 0.000 1.027 155 K CA 0.398 56.485 56.287 -0.334 0.000 1.054 155 K CB 0.111 32.343 32.500 -0.446 0.000 0.824 155 K HN 0.466 nan 8.250 nan 0.000 0.510 156 Y N 0.485 120.744 120.300 -0.069 0.000 2.453 156 Y HA 0.446 4.997 4.550 0.002 0.000 0.326 156 Y C -0.062 175.775 175.900 -0.105 0.000 1.186 156 Y CA -1.291 56.737 58.100 -0.120 0.000 1.200 156 Y CB 1.829 40.156 38.460 -0.221 0.000 1.247 156 Y HN -0.322 nan 8.280 nan 0.000 0.482 157 V N 2.474 122.397 119.914 0.016 0.000 2.577 157 V HA 0.331 4.452 4.120 0.002 0.000 0.303 157 V C -1.335 174.670 176.094 -0.149 0.000 1.042 157 V CA -1.184 61.104 62.300 -0.019 0.000 0.872 157 V CB 1.274 33.154 31.823 0.095 0.000 0.998 157 V HN 0.560 nan 8.190 nan 0.000 0.423 158 Y N 3.208 123.484 120.300 -0.040 0.000 2.361 158 Y HA 0.731 5.282 4.550 0.002 0.000 0.332 158 Y C 0.115 175.986 175.900 -0.048 0.000 1.101 158 Y CA -0.543 57.499 58.100 -0.097 0.000 1.137 158 Y CB 2.056 40.412 38.460 -0.173 0.000 1.207 158 Y HN 0.420 nan 8.280 nan 0.000 0.463 159 V N 5.323 125.331 119.914 0.157 0.000 2.808 159 V HA 0.464 4.585 4.120 0.002 0.000 0.308 159 V C -1.295 174.866 176.094 0.111 0.000 1.099 159 V CA -0.809 61.550 62.300 0.098 0.000 0.920 159 V CB 1.772 33.638 31.823 0.072 0.000 1.014 159 V HN 0.926 nan 8.190 nan 0.000 0.425 160 N N 4.925 123.672 118.700 0.079 0.000 2.498 160 N HA 0.320 5.061 4.740 0.002 0.000 0.287 160 N C -0.787 174.788 175.510 0.108 0.000 1.097 160 N CA -0.386 52.719 53.050 0.091 0.000 0.973 160 N CB 1.665 40.195 38.487 0.073 0.000 1.153 160 N HN 0.615 nan 8.380 nan 0.000 0.472 161 C N 2.677 122.046 119.300 0.115 0.000 2.239 161 C HA 0.214 4.676 4.460 0.002 0.000 0.323 161 C C 1.046 176.122 174.990 0.143 0.000 1.205 161 C CA -0.919 58.164 59.018 0.108 0.000 1.584 161 C CB -1.469 26.316 27.740 0.075 0.000 2.201 161 C HN 1.011 nan 8.230 nan 0.000 0.475 162 W N 2.793 124.067 121.300 -0.043 0.000 2.681 162 W HA 0.143 4.805 4.660 0.003 0.000 0.311 162 W C 1.444 177.884 176.519 -0.132 0.000 1.100 162 W CA 0.808 58.119 57.345 -0.056 0.000 1.504 162 W CB -0.744 28.688 29.460 -0.048 0.000 1.201 162 W HN 0.465 nan 8.180 nan 0.000 0.488 163 S N 1.362 116.540 115.700 -0.871 0.000 2.571 163 S HA -0.052 4.419 4.470 0.002 0.000 0.297 163 S C -0.479 173.618 174.600 -0.838 0.000 1.234 163 S CA 0.328 57.724 58.200 -1.340 0.000 1.120 163 S CB -1.463 60.929 63.200 -1.346 0.000 0.923 163 S HN 0.336 nan 8.310 nan 0.000 0.504 164 Y N 1.660 121.496 120.300 -0.773 0.000 3.589 164 Y HA -0.225 4.326 4.550 0.002 0.000 0.218 164 Y C 0.655 175.855 175.900 -1.167 0.000 1.234 164 Y CA 0.159 57.557 58.100 -1.170 0.000 1.576 164 Y CB -1.324 36.743 38.460 -0.654 0.000 1.487 164 Y HN 0.592 nan 8.280 nan 0.000 0.616 165 Q N 0.788 120.251 119.800 -0.562 0.000 2.605 165 Q HA 0.453 4.794 4.340 0.002 0.000 0.296 165 Q C 0.080 176.158 176.000 0.130 0.000 1.056 165 Q CA -0.505 55.219 55.803 -0.131 0.000 0.778 165 Q CB 1.730 30.432 28.738 -0.060 0.000 1.497 165 Q HN 0.545 nan 8.270 nan 0.000 0.443 166 N N -1.422 117.382 118.700 0.173 0.000 2.527 166 N HA 0.256 4.997 4.740 0.002 0.000 0.279 166 N C -0.700 174.837 175.510 0.045 0.000 1.571 166 N CA -0.328 52.811 53.050 0.149 0.000 0.858 166 N CB 0.953 39.551 38.487 0.185 0.000 1.422 166 N HN 0.410 nan 8.380 nan 0.000 0.491 167 R N -0.421 120.104 120.500 0.041 0.000 2.752 167 R HA 0.551 4.893 4.340 0.002 0.000 0.271 167 R C -1.517 174.815 176.300 0.052 0.000 1.026 167 R CA -0.976 55.128 56.100 0.007 0.000 0.901 167 R CB 0.970 31.277 30.300 0.013 0.000 1.243 167 R HN -0.112 nan 8.270 nan 0.000 0.463 168 I N 2.189 122.809 120.570 0.083 0.000 2.441 168 I HA 0.415 4.587 4.170 0.002 0.000 0.295 168 I C -0.078 176.259 176.117 0.367 0.000 0.994 168 I CA -0.977 60.458 61.300 0.224 0.000 1.144 168 I CB 1.502 39.693 38.000 0.318 0.000 1.314 168 I HN 0.514 nan 8.210 nan 0.000 0.445 169 L N 4.935 126.335 121.223 0.295 0.000 2.334 169 L HA 0.530 4.871 4.340 0.002 0.000 0.272 169 L C 0.101 177.074 176.870 0.172 0.000 1.020 169 L CA -0.830 54.159 54.840 0.249 0.000 0.812 169 L CB 1.775 43.912 42.059 0.130 0.000 1.264 169 L HN 0.493 nan 8.230 nan 0.000 0.439 170 K N 2.894 123.320 120.400 0.044 0.000 2.307 170 K HA 0.611 4.932 4.320 0.002 0.000 0.263 170 K C -1.303 175.198 176.600 -0.166 0.000 0.973 170 K CA -0.426 55.656 56.287 -0.343 0.000 0.846 170 K CB 1.177 33.388 32.500 -0.482 0.000 1.100 170 K HN 0.485 nan 8.250 nan 0.000 0.438 171 I N 2.682 123.164 120.570 -0.147 0.000 2.441 171 I HA 0.152 4.324 4.170 0.002 0.000 0.295 171 I C -0.432 175.764 176.117 0.132 0.000 0.994 171 I CA -0.874 60.431 61.300 0.007 0.000 1.144 171 I CB 1.766 39.770 38.000 0.007 0.000 1.314 171 I HN 0.580 nan 8.210 nan 0.000 0.445 172 D N 4.305 124.791 120.400 0.143 0.000 2.380 172 D HA 0.074 4.715 4.640 0.002 0.000 0.230 172 D C 1.251 177.588 176.300 0.062 0.000 1.154 172 D CA -0.204 53.854 54.000 0.095 0.000 0.859 172 D CB 1.423 42.275 40.800 0.087 0.000 1.045 172 D HN 0.705 nan 8.370 nan 0.000 0.495 173 T N 0.756 115.334 114.554 0.039 0.000 3.007 173 T HA -0.100 4.251 4.350 0.002 0.000 0.270 173 T C 1.212 175.931 174.700 0.032 0.000 1.107 173 T CA 0.893 63.051 62.100 0.096 0.000 1.118 173 T CB -0.032 68.851 68.868 0.025 0.000 0.889 173 T HN 0.432 nan 8.240 nan 0.000 0.506 174 E N 1.014 121.195 120.200 -0.032 0.000 2.285 174 E HA -0.019 4.333 4.350 0.002 0.000 0.194 174 E C 2.053 178.653 176.600 -0.001 0.000 0.997 174 E CA 1.370 57.750 56.400 -0.033 0.000 0.845 174 E CB 0.081 29.738 29.700 -0.073 0.000 0.782 174 E HN 0.845 nan 8.360 nan 0.000 0.491 175 T N -3.362 111.204 114.554 0.019 0.000 3.004 175 T HA 0.048 4.399 4.350 0.002 0.000 0.266 175 T C 0.161 174.889 174.700 0.047 0.000 0.986 175 T CA -0.235 61.883 62.100 0.029 0.000 0.902 175 T CB 0.373 69.257 68.868 0.027 0.000 1.118 175 T HN -0.148 nan 8.240 nan 0.000 0.522 176 D N 1.336 121.782 120.400 0.076 0.000 2.772 176 D HA -0.110 4.532 4.640 0.002 0.000 0.233 176 D C -0.342 175.966 176.300 0.013 0.000 1.143 176 D CA 0.977 55.023 54.000 0.077 0.000 0.700 176 D CB -0.989 39.861 40.800 0.084 0.000 1.076 176 D HN 0.607 nan 8.370 nan 0.000 0.430 177 K N -0.648 119.768 120.400 0.026 0.000 2.435 177 K HA 0.565 4.886 4.320 0.002 0.000 0.251 177 K C -0.186 176.431 176.600 0.029 0.000 0.954 177 K CA -0.930 55.370 56.287 0.022 0.000 0.820 177 K CB 2.639 35.160 32.500 0.035 0.000 1.292 177 K HN -0.202 nan 8.250 nan 0.000 0.436 178 V N 2.750 122.680 119.914 0.027 0.000 2.508 178 V HA 0.001 4.122 4.120 0.002 0.000 0.281 178 V C 1.014 177.138 176.094 0.049 0.000 1.041 178 V CA 0.024 62.345 62.300 0.034 0.000 1.016 178 V CB 0.961 32.811 31.823 0.045 0.000 0.984 178 V HN 0.750 nan 8.190 nan 0.000 0.478 179 V N -0.036 119.908 119.914 0.050 0.000 3.605 179 V HA 0.518 4.639 4.120 0.002 0.000 0.284 179 V C 0.189 176.320 176.094 0.063 0.000 1.386 179 V CA 0.348 62.683 62.300 0.059 0.000 1.053 179 V CB 0.590 32.462 31.823 0.083 0.000 0.857 179 V HN 0.780 nan 8.190 nan 0.000 0.436 180 D N -0.076 120.377 120.400 0.089 0.000 2.694 180 D HA 0.445 5.086 4.640 0.002 0.000 0.260 180 D C -1.433 175.041 176.300 0.290 0.000 1.250 180 D CA -0.014 54.090 54.000 0.173 0.000 0.763 180 D CB 2.399 43.336 40.800 0.228 0.000 1.311 180 D HN 0.673 nan 8.370 nan 0.000 0.420 181 E N 0.143 120.495 120.200 0.253 0.000 2.433 181 E HA 0.666 5.017 4.350 0.002 0.000 0.278 181 E C -1.673 174.817 176.600 -0.183 0.000 0.976 181 E CA -1.070 55.443 56.400 0.188 0.000 0.793 181 E CB 2.351 32.104 29.700 0.088 0.000 1.311 181 E HN 0.198 nan 8.360 nan 0.000 0.460 182 L N 0.793 121.820 121.223 -0.326 0.000 2.476 182 L HA 0.457 4.798 4.340 0.002 0.000 0.269 182 L C -1.380 175.318 176.870 -0.286 0.000 0.965 182 L CA 0.051 54.563 54.840 -0.547 0.000 0.845 182 L CB 2.432 43.814 42.059 -1.127 0.000 1.259 182 L HN 0.720 nan 8.230 nan 0.000 0.403 183 T N 6.436 120.854 114.554 -0.226 0.000 2.767 183 T HA 0.676 5.028 4.350 0.002 0.000 0.288 183 T C 0.277 174.857 174.700 -0.200 0.000 0.963 183 T CA -0.041 61.967 62.100 -0.154 0.000 1.019 183 T CB 0.419 69.229 68.868 -0.096 0.000 0.923 183 T HN 0.616 nan 8.240 nan 0.000 0.468 184 I N -0.176 120.265 120.570 -0.215 0.000 3.911 184 I HA 0.884 5.055 4.170 0.002 0.000 0.262 184 I C 0.799 176.835 176.117 -0.135 0.000 1.097 184 I CA -1.670 59.440 61.300 -0.316 0.000 1.318 184 I CB 0.373 37.889 38.000 -0.806 0.000 1.350 184 I HN 0.596 nan 8.210 nan 0.000 0.439 185 G N 1.356 110.122 108.800 -0.055 0.000 2.690 185 G HA2 0.338 4.300 3.960 0.002 0.000 0.239 185 G HA3 0.338 4.300 3.960 0.002 0.000 0.239 185 G C 0.059 175.027 174.900 0.115 0.000 1.233 185 G CA -0.492 44.690 45.100 0.137 0.000 0.847 185 G HN 0.767 nan 8.290 nan 0.000 0.588 186 I N -1.901 118.759 120.570 0.150 0.000 2.588 186 I HA 0.271 4.442 4.170 0.002 0.000 0.283 186 I C 0.149 176.432 176.117 0.277 0.000 1.119 186 I CA -0.411 61.027 61.300 0.231 0.000 1.419 186 I CB 0.411 38.539 38.000 0.213 0.000 1.394 186 I HN 0.727 nan 8.210 nan 0.000 0.562 187 Q N 3.342 123.311 119.800 0.282 0.000 2.455 187 Q HA -0.116 4.226 4.340 0.002 0.000 0.343 187 Q C -2.291 173.947 176.000 0.396 0.000 1.458 187 Q CA -0.178 55.791 55.803 0.276 0.000 0.923 187 Q CB -1.408 27.465 28.738 0.226 0.000 1.149 187 Q HN 0.622 nan 8.270 nan 0.000 0.357 188 P HA -0.051 nan 4.420 nan 0.000 0.271 188 P C 0.777 178.246 177.300 0.281 0.000 1.216 188 P CA 0.361 63.602 63.100 0.236 0.000 0.771 188 P CB 1.272 33.045 31.700 0.122 0.000 0.864 189 T N -0.606 114.040 114.554 0.155 0.000 3.031 189 T HA 0.115 4.467 4.350 0.002 0.000 0.254 189 T C 0.805 175.430 174.700 -0.125 0.000 1.060 189 T CA 0.454 62.497 62.100 -0.095 0.000 1.135 189 T CB -0.215 68.563 68.868 -0.150 0.000 0.896 189 T HN 0.579 nan 8.240 nan 0.000 0.472 190 S N 0.053 115.734 115.700 -0.030 0.000 2.656 190 S HA 0.786 5.257 4.470 0.002 0.000 0.273 190 S C -1.885 172.718 174.600 0.004 0.000 1.168 190 S CA -1.026 57.139 58.200 -0.057 0.000 0.817 190 S CB 2.014 65.191 63.200 -0.038 0.000 1.146 190 S HN 0.360 nan 8.310 nan 0.000 0.475 191 L N 1.084 122.301 121.223 -0.010 0.000 2.565 191 L HA 0.804 5.146 4.340 0.002 0.000 0.261 191 L C -1.124 175.785 176.870 0.065 0.000 0.932 191 L CA -0.271 54.595 54.840 0.042 0.000 0.878 191 L CB 1.749 43.819 42.059 0.018 0.000 1.333 191 L HN 1.138 nan 8.230 nan 0.000 0.409 195 K N -0.747 119.720 120.400 0.111 0.000 2.515 195 K HA -0.051 4.270 4.320 0.002 0.000 0.196 195 K C 0.196 176.703 176.600 -0.155 0.000 1.038 195 K CA 0.897 57.145 56.287 -0.067 0.000 0.967 195 K CB -0.429 31.949 32.500 -0.203 0.000 0.780 195 K HN 0.423 nan 8.250 nan 0.000 0.483 196 Y N 1.210 121.585 120.300 0.124 0.000 2.524 196 Y HA 0.246 4.797 4.550 0.001 0.000 0.266 196 Y C -0.478 175.475 175.900 0.089 0.000 1.180 196 Y CA -0.584 57.578 58.100 0.103 0.000 1.244 196 Y CB -0.148 38.372 38.460 0.101 0.000 1.125 196 Y HN 0.164 nan 8.280 nan 0.000 0.524 197 N N 0.099 118.924 118.700 0.208 0.000 2.754 197 N HA -0.203 4.538 4.740 0.002 0.000 0.248 197 N C -0.412 175.100 175.510 0.003 0.000 1.093 197 N CA 0.262 53.393 53.050 0.134 0.000 0.699 197 N CB -0.408 38.206 38.487 0.212 0.000 1.016 197 N HN 0.123 nan 8.380 nan 0.000 0.552 201 T N 3.486 118.200 114.554 0.267 0.000 2.923 201 T HA 0.783 5.134 4.350 0.002 0.000 0.311 201 T C -1.840 173.001 174.700 0.235 0.000 1.183 201 T CA -0.503 61.714 62.100 0.194 0.000 1.020 201 T CB 1.183 70.116 68.868 0.109 0.000 1.165 201 T HN 0.494 nan 8.240 nan 0.000 0.482 202 I N 3.947 124.623 120.570 0.177 0.000 2.498 202 I HA 0.593 4.764 4.170 0.002 0.000 0.290 202 I C 0.282 176.523 176.117 0.206 0.000 1.032 202 I CA -0.485 60.919 61.300 0.172 0.000 1.073 202 I CB 2.142 40.158 38.000 0.028 0.000 1.251 202 I HN 0.851 nan 8.210 nan 0.000 0.426 203 T N 1.384 116.101 114.554 0.271 0.000 2.902 203 T HA 0.313 4.664 4.350 0.002 0.000 0.280 203 T C 0.342 175.220 174.700 0.297 0.000 0.992 203 T CA -0.394 61.882 62.100 0.294 0.000 1.015 203 T CB 1.403 70.460 68.868 0.315 0.000 1.044 203 T HN 0.659 nan 8.240 nan 0.000 0.520 204 D N -1.247 119.368 120.400 0.358 0.000 2.369 204 D HA 0.205 4.846 4.640 0.002 0.000 0.211 204 D C 1.579 178.122 176.300 0.405 0.000 1.077 204 D CA 0.246 54.482 54.000 0.395 0.000 0.842 204 D CB -0.663 40.429 40.800 0.487 0.000 0.947 204 D HN 1.126 nan 8.370 nan 0.000 0.509 205 G N -0.102 108.908 108.800 0.350 0.000 2.168 205 G HA2 -0.054 3.907 3.960 0.002 0.000 0.257 205 G HA3 -0.054 3.907 3.960 0.002 0.000 0.257 205 G C 1.061 176.192 174.900 0.384 0.000 0.997 205 G CA 0.630 45.917 45.100 0.311 0.000 0.708 205 G HN 1.225 nan 8.290 nan 0.000 0.520 206 G N -0.882 108.159 108.800 0.403 0.000 2.564 206 G HA2 0.248 4.209 3.960 0.002 0.000 0.273 206 G HA3 0.248 4.209 3.960 0.002 0.000 0.273 206 G C 0.018 175.207 174.900 0.481 0.000 1.242 206 G CA 1.063 46.396 45.100 0.388 0.000 0.951 206 G HN 2.336 nan 8.290 nan 0.000 0.564 207 Y N -2.154 118.263 120.300 0.195 0.000 2.624 207 Y HA 0.774 5.325 4.550 0.002 0.000 0.334 207 Y C -0.320 175.202 175.900 -0.630 0.000 1.155 207 Y CA -0.550 57.455 58.100 -0.157 0.000 1.046 207 Y CB 0.994 39.398 38.460 -0.094 0.000 1.316 207 Y HN 0.847 nan 8.280 nan 0.000 0.457 208 E N 1.106 120.648 120.200 -1.095 0.000 2.376 208 E HA 0.384 4.735 4.350 0.002 0.000 0.266 208 E C 0.933 177.378 176.600 -0.258 0.000 1.009 208 E CA 1.227 57.070 56.400 -0.929 0.000 0.902 208 E CB 0.181 29.491 29.700 -0.649 0.000 0.972 208 E HN 1.241 nan 8.360 nan 0.000 0.439 209 G N 3.203 111.897 108.800 -0.177 0.000 2.157 209 G HA2 -0.296 3.666 3.960 0.002 0.000 0.248 209 G HA3 -0.296 3.666 3.960 0.002 0.000 0.248 209 G C 0.224 175.063 174.900 -0.101 0.000 0.979 209 G CA 0.350 45.414 45.100 -0.059 0.000 0.650 209 G HN 0.619 nan 8.290 nan 0.000 0.529 210 S N 1.179 116.641 115.700 -0.396 0.000 2.531 210 S HA 0.518 4.989 4.470 0.002 0.000 0.279 210 S C 0.256 174.730 174.600 -0.209 0.000 1.305 210 S CA -0.371 57.448 58.200 -0.634 0.000 1.058 210 S CB 1.235 63.717 63.200 -1.196 0.000 0.899 210 S HN 0.224 nan 8.310 nan 0.000 0.493 211 P HA -0.067 nan 4.420 nan 0.000 0.226 211 P C 0.690 177.970 177.300 -0.032 0.000 1.153 211 P CA 0.774 63.834 63.100 -0.067 0.000 0.777 211 P CB 0.039 31.685 31.700 -0.090 0.000 0.794 212 Y N 1.368 121.576 120.300 -0.154 0.000 2.301 212 Y HA 0.402 4.953 4.550 0.002 0.000 0.295 212 Y C 1.149 177.027 175.900 -0.037 0.000 1.126 212 Y CA 1.441 59.496 58.100 -0.076 0.000 1.154 212 Y CB 0.119 38.626 38.460 0.079 0.000 1.075 212 Y HN 0.029 nan 8.280 nan 0.000 0.534 213 G N -1.627 107.148 108.800 -0.042 0.000 2.340 213 G HA2 0.247 4.209 3.960 0.002 0.000 0.298 213 G HA3 0.247 4.209 3.960 0.002 0.000 0.298 213 G C -2.372 172.569 174.900 0.067 0.000 1.498 213 G CA -0.748 44.307 45.100 -0.075 0.000 0.847 213 G HN 0.123 nan 8.290 nan 0.000 0.594 214 Y N 1.081 121.339 120.300 -0.070 0.000 2.307 214 Y HA 0.591 5.142 4.550 0.002 0.000 0.323 214 Y C -0.426 175.484 175.900 0.015 0.000 1.100 214 Y CA -0.578 57.514 58.100 -0.014 0.000 1.140 214 Y CB 1.328 39.774 38.460 -0.024 0.000 1.159 214 Y HN 0.947 nan 8.280 nan 0.000 0.436 215 E N 4.035 124.167 120.200 -0.112 0.000 2.445 215 E HA 0.742 5.093 4.350 0.002 0.000 0.279 215 E C -1.641 174.882 176.600 -0.128 0.000 1.018 215 E CA -1.414 54.881 56.400 -0.175 0.000 0.816 215 E CB 1.628 31.295 29.700 -0.055 0.000 1.356 215 E HN 0.642 nan 8.360 nan 0.000 0.462 216 A N 2.116 124.875 122.820 -0.100 0.000 2.491 216 A HA 0.367 4.688 4.320 0.002 0.000 0.261 216 A C -1.946 175.668 177.584 0.050 0.000 1.101 216 A CA -0.935 51.089 52.037 -0.022 0.000 0.772 216 A CB -0.429 18.549 19.000 -0.037 0.000 1.043 216 A HN 0.464 nan 8.150 nan 0.000 0.501 217 P HA 0.307 nan 4.420 nan 0.000 0.274 217 P C -0.381 177.013 177.300 0.157 0.000 1.246 217 P CA -0.130 63.097 63.100 0.213 0.000 0.795 217 P CB 1.087 32.964 31.700 0.295 0.000 1.006 218 S N -0.228 115.535 115.700 0.104 0.000 2.579 218 S HA 0.479 4.950 4.470 0.002 0.000 0.272 218 S C -1.007 173.513 174.600 -0.133 0.000 1.141 218 S CA -0.521 57.533 58.200 -0.244 0.000 0.843 218 S CB 1.206 64.077 63.200 -0.547 0.000 1.122 218 S HN 0.436 nan 8.310 nan 0.000 0.468 219 L N 2.506 123.555 121.223 -0.291 0.000 2.296 219 L HA 0.652 4.993 4.340 0.002 0.000 0.286 219 L C -1.903 174.885 176.870 -0.137 0.000 1.023 219 L CA -0.110 54.696 54.840 -0.056 0.000 0.812 219 L CB 0.266 42.280 42.059 -0.074 0.000 1.223 219 L HN 0.673 nan 8.230 nan 0.000 0.421 220 Y N 4.039 124.368 120.300 0.048 0.000 2.429 220 Y HA 0.607 5.159 4.550 0.002 0.000 0.342 220 Y C -0.053 175.684 175.900 -0.272 0.000 1.004 220 Y CA -0.645 57.395 58.100 -0.101 0.000 1.075 220 Y CB 1.699 40.083 38.460 -0.127 0.000 1.214 220 Y HN 0.501 nan 8.280 nan 0.000 0.455 221 R N 4.014 124.283 120.500 -0.384 0.000 2.337 221 R HA 0.643 4.985 4.340 0.002 0.000 0.319 221 R C -1.896 174.097 176.300 -0.511 0.000 0.954 221 R CA -0.333 55.194 56.100 -0.955 0.000 0.840 221 R CB 0.433 30.006 30.300 -1.211 0.000 1.164 221 R HN 0.778 nan 8.270 nan 0.000 0.472 222 I N 2.766 123.065 120.570 -0.451 0.000 2.433 222 I HA 0.195 4.366 4.170 0.002 0.000 0.292 222 I C -0.418 175.524 176.117 -0.291 0.000 1.001 222 I CA -1.023 60.103 61.300 -0.289 0.000 1.119 222 I CB 2.036 39.910 38.000 -0.210 0.000 1.289 222 I HN 0.550 nan 8.210 nan 0.000 0.438 223 D N 4.219 124.489 120.400 -0.217 0.000 2.383 223 D HA 0.267 4.908 4.640 0.002 0.000 0.252 223 D C 0.920 177.060 176.300 -0.268 0.000 1.166 223 D CA 0.196 54.077 54.000 -0.198 0.000 0.879 223 D CB 1.667 42.396 40.800 -0.119 0.000 1.164 223 D HN 0.635 nan 8.370 nan 0.000 0.462 224 A N 3.829 126.394 122.820 -0.424 0.000 1.898 224 A HA -0.148 4.173 4.320 0.002 0.000 0.216 224 A C 1.923 179.186 177.584 -0.536 0.000 1.181 224 A CA 1.412 53.005 52.037 -0.741 0.000 0.620 224 A CB -0.538 17.725 19.000 -1.228 0.000 0.819 224 A HN 0.669 nan 8.150 nan 0.000 0.442 225 E N 0.160 120.186 120.200 -0.291 0.000 2.047 225 E HA -0.141 4.210 4.350 0.002 0.000 0.191 225 E C 2.024 178.671 176.600 0.079 0.000 0.987 225 E CA 2.237 58.689 56.400 0.086 0.000 0.799 225 E CB -0.366 29.439 29.700 0.175 0.000 0.752 225 E HN 0.633 nan 8.360 nan 0.000 0.449 226 T N -2.925 111.650 114.554 0.035 0.000 3.060 226 T HA 0.067 4.418 4.350 0.002 0.000 0.249 226 T C 1.025 175.808 174.700 0.140 0.000 1.079 226 T CA 0.094 62.233 62.100 0.065 0.000 1.013 226 T CB -0.599 68.284 68.868 0.025 0.000 0.975 226 T HN 0.341 nan 8.240 nan 0.000 0.518 227 F N 2.732 122.609 119.950 -0.121 0.000 3.039 227 F HA -0.270 4.258 4.527 0.002 0.000 0.287 227 F C -0.344 175.367 175.800 -0.148 0.000 0.956 227 F CA 0.419 58.327 58.000 -0.153 0.000 0.971 227 F CB -1.433 37.550 39.000 -0.027 0.000 0.943 227 F HN 0.541 nan 8.300 nan 0.000 0.766 228 T N -1.158 113.388 114.554 -0.015 0.000 2.863 228 T HA 0.665 5.017 4.350 0.002 0.000 0.285 228 T C -0.083 174.534 174.700 -0.139 0.000 1.009 228 T CA -0.816 61.215 62.100 -0.114 0.000 0.989 228 T CB 2.159 70.976 68.868 -0.085 0.000 1.004 228 T HN 0.086 nan 8.240 nan 0.000 0.455 229 V N 3.249 123.069 119.914 -0.156 0.000 2.521 229 V HA 0.141 4.263 4.120 0.002 0.000 0.286 229 V C 1.090 177.095 176.094 -0.149 0.000 1.034 229 V CA 0.291 62.507 62.300 -0.140 0.000 1.045 229 V CB 0.290 32.061 31.823 -0.087 0.000 0.974 229 V HN 1.046 nan 8.190 nan 0.000 0.480 230 E N 3.065 123.153 120.200 -0.188 0.000 2.330 230 E HA 0.198 4.550 4.350 0.002 0.000 0.200 230 E C 0.060 176.521 176.600 -0.233 0.000 0.922 230 E CA 0.129 56.415 56.400 -0.190 0.000 0.935 230 E CB 0.626 30.211 29.700 -0.191 0.000 0.917 230 E HN 0.443 nan 8.360 nan 0.000 0.491 231 K N 0.955 121.172 120.400 -0.304 0.000 2.498 231 K HA 0.365 4.686 4.320 0.002 0.000 0.254 231 K C -1.258 175.002 176.600 -0.568 0.000 0.933 231 K CA -0.435 55.573 56.287 -0.466 0.000 0.806 231 K CB 2.627 34.865 32.500 -0.436 0.000 1.301 231 K HN -0.082 nan 8.250 nan 0.000 0.432 232 Q N 2.536 121.848 119.800 -0.812 0.000 2.269 232 Q HA 0.399 4.741 4.340 0.002 0.000 0.263 232 Q C -1.633 173.791 176.000 -0.960 0.000 0.983 232 Q CA -0.491 54.819 55.803 -0.821 0.000 0.777 232 Q CB 1.010 29.380 28.738 -0.614 0.000 1.273 232 Q HN 0.446 nan 8.270 nan 0.000 0.440 233 F N 2.958 122.579 119.950 -0.549 0.000 2.347 233 F HA 0.418 4.947 4.527 0.003 0.000 0.366 233 F C 0.269 175.482 175.800 -0.979 0.000 1.107 233 F CA -0.751 56.882 58.000 -0.612 0.000 1.058 233 F CB 1.231 39.922 39.000 -0.514 0.000 1.236 233 F HN 0.272 nan 8.300 nan 0.000 0.456 234 K N 3.352 123.367 120.400 -0.640 0.000 2.174 234 K HA 0.576 4.898 4.320 0.002 0.000 0.275 234 K C -0.941 175.257 176.600 -0.670 0.000 1.015 234 K CA -0.178 55.738 56.287 -0.617 0.000 0.933 234 K CB 0.829 33.129 32.500 -0.333 0.000 1.025 234 K HN 0.453 nan 8.250 nan 0.000 0.463 235 F N 1.293 121.192 119.950 -0.084 0.000 2.635 235 F HA 0.401 4.929 4.527 0.002 0.000 0.362 235 F C 0.432 176.199 175.800 -0.055 0.000 1.182 235 F CA -0.873 57.080 58.000 -0.078 0.000 1.119 235 F CB 0.432 39.380 39.000 -0.087 0.000 1.713 235 F HN 0.294 nan 8.300 nan 0.000 0.512 236 K N 0.988 121.509 120.400 0.202 0.000 2.143 236 K HA 0.415 4.736 4.320 0.002 0.000 0.272 236 K C -0.970 175.681 176.600 0.085 0.000 1.001 236 K CA -0.797 55.548 56.287 0.096 0.000 0.915 236 K CB 1.270 33.817 32.500 0.078 0.000 1.047 236 K HN 0.472 nan 8.250 nan 0.000 0.458 237 L N 3.722 124.961 121.223 0.026 0.000 2.499 237 L HA 0.162 4.503 4.340 0.002 0.000 0.273 237 L C 0.927 177.848 176.870 0.085 0.000 1.195 237 L CA 2.131 56.951 54.840 -0.033 0.000 0.882 237 L CB 0.453 42.435 42.059 -0.129 0.000 1.133 237 L HN 1.002 nan 8.230 nan 0.000 0.483 238 G N 2.453 111.370 108.800 0.195 0.000 2.259 238 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 238 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 238 G C 0.092 175.291 174.900 0.499 0.000 1.001 238 G CA 0.038 45.380 45.100 0.403 0.000 0.627 238 G HN 0.649 nan 8.290 nan 0.000 0.501 239 D N 0.175 120.772 120.400 0.327 0.000 2.372 239 D HA 0.471 5.113 4.640 0.002 0.000 0.243 239 D C 0.489 177.040 176.300 0.418 0.000 1.121 239 D CA 0.592 54.726 54.000 0.223 0.000 0.898 239 D CB 0.389 41.203 40.800 0.024 0.000 1.202 239 D HN 0.654 nan 8.370 nan 0.000 0.428 240 W N 1.004 122.403 121.300 0.166 0.000 1.890 240 W HA 0.382 5.044 4.660 0.003 0.000 0.293 240 W C -2.689 173.941 176.519 0.184 0.000 0.895 240 W CA -1.898 55.570 57.345 0.205 0.000 1.968 240 W CB -0.116 29.478 29.460 0.225 0.000 2.198 240 W HN 0.084 nan 8.180 nan 0.000 0.401 241 P HA 0.367 nan 4.420 nan 0.000 0.273 241 P C 0.129 177.515 177.300 0.143 0.000 1.250 241 P CA 0.399 63.528 63.100 0.048 0.000 0.793 241 P CB 1.948 33.633 31.700 -0.026 0.000 1.011 242 S N -2.241 113.551 115.700 0.153 0.000 2.660 242 S HA 0.241 4.712 4.470 0.002 0.000 0.264 242 S C -1.024 173.662 174.600 0.142 0.000 1.131 242 S CA -0.842 57.424 58.200 0.110 0.000 0.846 242 S CB 0.285 63.517 63.200 0.053 0.000 1.151 242 S HN 0.400 nan 8.310 nan 0.000 0.486 243 E N 0.040 120.283 120.200 0.071 0.000 2.240 243 E HA -0.126 4.225 4.350 0.002 0.000 0.194 243 E C 0.294 177.004 176.600 0.184 0.000 1.385 243 E CA 0.892 57.350 56.400 0.097 0.000 0.686 243 E CB -2.282 27.468 29.700 0.083 0.000 1.125 243 E HN 1.325 nan 8.360 nan 0.000 0.359 244 V N -0.623 119.397 119.914 0.177 0.000 2.655 244 V HA 0.303 4.424 4.120 0.002 0.000 0.300 244 V C 0.694 176.898 176.094 0.183 0.000 1.044 244 V CA 0.066 62.502 62.300 0.227 0.000 1.095 244 V CB 1.378 33.312 31.823 0.185 0.000 0.952 244 V HN 0.238 nan 8.190 nan 0.000 0.485 245 Q N 3.436 123.358 119.800 0.204 0.000 2.379 245 Q HA 0.675 5.016 4.340 0.002 0.000 0.278 245 Q C -1.172 174.924 176.000 0.160 0.000 1.068 245 Q CA -0.556 55.339 55.803 0.153 0.000 0.816 245 Q CB 3.009 31.813 28.738 0.109 0.000 1.387 245 Q HN 0.844 nan 8.270 nan 0.000 0.413 246 L N 1.736 123.028 121.223 0.115 0.000 2.319 246 L HA 0.511 4.852 4.340 0.002 0.000 0.267 246 L C 0.401 177.312 176.870 0.068 0.000 1.011 246 L CA -1.028 53.876 54.840 0.106 0.000 0.818 246 L CB 1.581 43.689 42.059 0.082 0.000 1.316 246 L HN 0.674 nan 8.230 nan 0.000 0.432 247 N N 0.396 119.142 118.700 0.077 0.000 2.364 247 N HA 0.117 4.859 4.740 0.002 0.000 0.264 247 N C 0.898 176.402 175.510 -0.010 0.000 1.263 247 N CA -0.009 53.048 53.050 0.012 0.000 0.959 247 N CB 0.260 38.781 38.487 0.056 0.000 1.204 247 N HN 0.637 nan 8.380 nan 0.000 0.550 248 G N -0.895 107.875 108.800 -0.051 0.000 2.476 248 G HA2 -0.307 3.655 3.960 0.002 0.000 0.218 248 G HA3 -0.307 3.655 3.960 0.002 0.000 0.218 248 G C 1.162 176.049 174.900 -0.022 0.000 1.164 248 G CA 1.874 46.942 45.100 -0.054 0.000 0.768 248 G HN 0.821 nan 8.290 nan 0.000 0.560 249 T N -1.976 112.570 114.554 -0.014 0.000 3.148 249 T HA 0.190 4.542 4.350 0.002 0.000 0.253 249 T C 1.170 175.873 174.700 0.005 0.000 1.134 249 T CA 0.352 62.447 62.100 -0.008 0.000 1.051 249 T CB -0.089 68.773 68.868 -0.010 0.000 0.959 249 T HN 0.451 nan 8.240 nan 0.000 0.525 250 R N 1.191 121.706 120.500 0.025 0.000 3.416 250 R HA -0.146 4.196 4.340 0.002 0.000 0.263 250 R C -0.602 175.741 176.300 0.071 0.000 1.053 250 R CA 0.966 57.098 56.100 0.054 0.000 0.705 250 R CB -2.044 28.296 30.300 0.067 0.000 1.124 250 R HN 0.743 nan 8.270 nan 0.000 0.444 251 D N -2.719 117.716 120.400 0.057 0.000 2.520 251 D HA 0.072 4.713 4.640 0.002 0.000 0.223 251 D C -0.239 176.080 176.300 0.032 0.000 1.186 251 D CA -0.065 53.991 54.000 0.093 0.000 0.821 251 D CB 0.815 41.674 40.800 0.098 0.000 1.072 251 D HN 0.012 nan 8.370 nan 0.000 0.518 252 T N 1.067 115.615 114.554 -0.009 0.000 2.890 252 T HA 0.446 4.797 4.350 0.002 0.000 0.295 252 T C -1.117 173.524 174.700 -0.099 0.000 0.993 252 T CA -0.604 61.441 62.100 -0.092 0.000 0.979 252 T CB 1.700 70.525 68.868 -0.072 0.000 0.967 252 T HN 0.042 nan 8.240 nan 0.000 0.441 253 L N 4.342 125.423 121.223 -0.236 0.000 2.307 253 L HA 0.690 5.031 4.340 0.002 0.000 0.282 253 L C -1.551 175.242 176.870 -0.128 0.000 1.051 253 L CA -0.274 54.468 54.840 -0.163 0.000 0.804 253 L CB 0.473 42.267 42.059 -0.442 0.000 1.197 253 L HN 0.560 nan 8.230 nan 0.000 0.431 254 Y N 3.073 123.385 120.300 0.018 0.000 2.562 254 Y HA 0.687 5.238 4.550 0.002 0.000 0.343 254 Y C -0.702 175.341 175.900 0.238 0.000 1.025 254 Y CA -0.296 57.785 58.100 -0.031 0.000 1.082 254 Y CB 1.665 40.033 38.460 -0.153 0.000 1.264 254 Y HN 0.752 nan 8.280 nan 0.000 0.478 255 W N 0.377 121.780 121.300 0.173 0.000 2.937 255 W HA 0.792 5.453 4.660 0.002 0.000 0.360 255 W C -2.695 173.929 176.519 0.175 0.000 1.215 255 W CA -1.362 56.064 57.345 0.134 0.000 1.183 255 W CB 0.417 29.926 29.460 0.082 0.000 1.458 255 W HN 0.324 nan 8.180 nan 0.000 0.574 256 I N 2.417 123.216 120.570 0.382 0.000 2.441 256 I HA 0.381 4.553 4.170 0.002 0.000 0.295 256 I C -0.496 175.795 176.117 0.290 0.000 0.994 256 I CA -0.867 60.592 61.300 0.265 0.000 1.144 256 I CB 1.728 39.860 38.000 0.219 0.000 1.314 256 I HN 0.667 nan 8.210 nan 0.000 0.445 257 N N 6.087 124.922 118.700 0.225 0.000 2.946 257 N HA 0.106 4.847 4.740 0.002 0.000 0.213 257 N C -0.154 175.374 175.510 0.029 0.000 1.440 257 N CA -0.118 52.949 53.050 0.028 0.000 0.745 257 N CB 0.254 38.712 38.487 -0.049 0.000 1.471 257 N HN 0.776 nan 8.380 nan 0.000 0.569 258 N N 0.184 118.759 118.700 -0.208 0.000 2.858 258 N HA -0.206 4.535 4.740 0.002 0.000 0.221 258 N C -0.760 174.779 175.510 0.050 0.000 0.175 258 N CA 2.050 54.935 53.050 -0.275 0.000 4.001 258 N CB -1.018 37.164 38.487 -0.508 0.000 0.946 258 N HN 0.634 nan 8.380 nan 0.000 0.234 259 D N 1.768 122.203 120.400 0.058 0.000 2.432 259 D HA 0.358 4.999 4.640 0.002 0.000 0.258 259 D C 0.486 176.698 176.300 -0.146 0.000 1.146 259 D CA -0.326 53.630 54.000 -0.073 0.000 1.015 259 D CB 1.051 41.476 40.800 -0.625 0.000 1.107 259 D HN 0.103 nan 8.370 nan 0.000 0.529 260 I N 1.022 121.425 120.570 -0.278 0.000 2.304 260 I HA 0.193 4.364 4.170 0.002 0.000 0.291 260 I C -0.367 175.420 176.117 -0.549 0.000 1.018 260 I CA -0.487 60.661 61.300 -0.252 0.000 1.260 260 I CB -0.054 37.866 38.000 -0.133 0.000 1.390 260 I HN 0.256 nan 8.210 nan 0.000 0.475 261 W N 7.051 127.989 121.300 -0.602 0.000 2.509 261 W HA 0.721 5.382 4.660 0.002 0.000 0.351 261 W C 0.545 176.434 176.519 -1.051 0.000 1.107 261 W CA -0.524 56.255 57.345 -0.943 0.000 1.264 261 W CB 1.150 29.626 29.460 -1.640 0.000 1.312 261 W HN 0.458 nan 8.180 nan 0.000 0.608 265 V N -1.557 118.350 119.914 -0.012 0.000 3.078 265 V HA -0.107 4.014 4.120 0.002 0.000 0.265 265 V C 0.916 177.160 176.094 0.249 0.000 1.122 265 V CA 1.575 63.934 62.300 0.099 0.000 1.141 265 V CB -0.715 31.268 31.823 0.268 0.000 0.735 265 V HN 0.577 nan 8.190 nan 0.000 0.498 266 E N 1.450 121.719 120.200 0.115 0.000 2.474 266 E HA 0.486 4.837 4.350 0.002 0.000 0.195 266 E C 1.159 177.806 176.600 0.079 0.000 1.039 266 E CA 0.538 56.962 56.400 0.039 0.000 0.881 266 E CB 0.055 29.744 29.700 -0.019 0.000 0.970 266 E HN 0.758 nan 8.360 nan 0.000 0.486 267 A N 1.106 123.984 122.820 0.097 0.000 2.425 267 A HA 0.036 4.357 4.320 0.002 0.000 0.242 267 A C 0.470 178.162 177.584 0.179 0.000 1.077 267 A CA -0.033 52.058 52.037 0.090 0.000 0.781 267 A CB 0.290 19.308 19.000 0.029 0.000 1.020 267 A HN 0.028 nan 8.150 nan 0.000 0.494 268 D N -0.096 120.400 120.400 0.160 0.000 2.349 268 D HA 0.135 4.777 4.640 0.002 0.000 0.214 268 D C 0.483 176.992 176.300 0.348 0.000 1.063 268 D CA 0.506 54.642 54.000 0.227 0.000 0.847 268 D CB 0.147 41.015 40.800 0.113 0.000 0.933 268 D HN 0.691 nan 8.370 nan 0.000 0.513 269 R N -1.854 118.788 120.500 0.236 0.000 2.690 269 R HA 0.411 4.753 4.340 0.002 0.000 0.269 269 R C -1.568 174.672 176.300 -0.100 0.000 1.037 269 R CA -0.785 55.423 56.100 0.180 0.000 0.877 269 R CB 0.765 31.148 30.300 0.138 0.000 1.255 269 R HN -0.293 nan 8.270 nan 0.000 0.467 270 V N 2.680 122.499 119.914 -0.159 0.000 2.530 270 V HA 0.279 4.400 4.120 0.002 0.000 0.282 270 V C -1.803 174.311 176.094 0.034 0.000 1.048 270 V CA -1.414 60.835 62.300 -0.085 0.000 0.997 270 V CB 0.832 32.660 31.823 0.008 0.000 0.987 270 V HN 0.720 nan 8.190 nan 0.000 0.477 271 P HA 0.008 nan 4.420 nan 0.000 0.267 271 P C 0.904 178.318 177.300 0.189 0.000 1.201 271 P CA -0.057 63.108 63.100 0.108 0.000 0.775 271 P CB 0.473 32.229 31.700 0.095 0.000 0.854 272 V N -0.224 119.783 119.914 0.155 0.000 2.719 272 V HA 0.039 4.160 4.120 0.002 0.000 0.252 272 V C 0.841 177.099 176.094 0.273 0.000 1.065 272 V CA 1.199 63.610 62.300 0.185 0.000 1.086 272 V CB -0.614 31.273 31.823 0.106 0.000 0.700 272 V HN 0.317 nan 8.190 nan 0.000 0.467 273 R N 1.692 122.301 120.500 0.181 0.000 2.474 273 R HA 0.567 4.908 4.340 0.002 0.000 0.295 273 R C -2.579 173.676 176.300 -0.075 0.000 0.980 273 R CA -2.157 53.969 56.100 0.044 0.000 0.934 273 R CB 1.477 31.758 30.300 -0.032 0.000 1.101 273 R HN 0.337 nan 8.270 nan 0.000 0.469 274 P HA 0.156 nan 4.420 nan 0.000 0.281 274 P C 0.294 177.317 177.300 -0.463 0.000 1.281 274 P CA -0.462 62.099 63.100 -0.898 0.000 0.811 274 P CB 0.676 31.381 31.700 -1.658 0.000 1.154 275 F N 0.525 120.139 119.950 -0.561 0.000 2.149 275 F HA 0.166 4.693 4.527 0.001 0.000 0.294 275 F C 0.473 176.015 175.800 -0.431 0.000 1.095 275 F CA 0.879 58.643 58.000 -0.393 0.000 1.276 275 F CB -0.044 38.778 39.000 -0.297 0.000 1.023 275 F HN 0.092 nan 8.300 nan 0.000 0.480 276 L N 1.460 122.354 121.223 -0.548 0.000 2.404 276 L HA 0.347 4.688 4.340 0.002 0.000 0.272 276 L C -0.669 175.976 176.870 -0.375 0.000 0.980 276 L CA -0.557 53.909 54.840 -0.623 0.000 0.836 276 L CB 1.398 43.055 42.059 -0.670 0.000 1.238 276 L HN 0.022 nan 8.230 nan 0.000 0.408 277 E N 3.252 123.259 120.200 -0.323 0.000 2.415 277 E HA 0.050 4.402 4.350 0.002 0.000 0.262 277 E C -0.668 175.934 176.600 0.004 0.000 1.038 277 E CA -0.168 56.121 56.400 -0.185 0.000 0.921 277 E CB 0.667 30.264 29.700 -0.171 0.000 0.950 277 E HN 0.481 nan 8.360 nan 0.000 0.438 278 F N 2.714 122.571 119.950 -0.155 0.000 2.563 278 F HA -0.007 4.521 4.527 0.002 0.000 0.363 278 F C 1.050 176.728 175.800 -0.204 0.000 1.123 278 F CA 0.106 57.963 58.000 -0.237 0.000 1.307 278 F CB 0.433 39.317 39.000 -0.194 0.000 1.115 278 F HN 0.363 nan 8.300 nan 0.000 0.592 279 R N 2.993 122.901 120.500 -0.987 0.000 2.698 279 R HA 0.241 4.582 4.340 0.002 0.000 0.422 279 R C -0.570 175.190 176.300 -0.899 0.000 1.073 279 R CA -0.133 55.538 56.100 -0.716 0.000 1.054 279 R CB -0.414 29.670 30.300 -0.359 0.000 1.373 279 R HN 0.733 nan 8.270 nan 0.000 0.593 280 D N 1.082 120.445 120.400 -1.729 0.000 2.911 280 D HA -0.181 4.460 4.640 0.002 0.000 0.227 280 D C 0.019 176.019 176.300 -0.501 0.000 1.164 280 D CA 1.924 55.344 54.000 -0.967 0.000 0.782 280 D CB -0.621 39.960 40.800 -0.365 0.000 1.094 280 D HN 0.737 nan 8.370 nan 0.000 0.425 281 T N -2.874 111.330 114.554 -0.582 0.000 2.675 281 T HA 0.534 4.886 4.350 0.002 0.000 0.241 281 T C 0.048 174.669 174.700 -0.133 0.000 0.949 281 T CA -0.621 61.323 62.100 -0.260 0.000 1.077 281 T CB 1.980 70.738 68.868 -0.184 0.000 1.797 281 T HN -0.138 nan 8.240 nan 0.000 0.551 282 K N 1.190 121.529 120.400 -0.102 0.000 2.814 282 K HA 0.270 4.592 4.320 0.002 0.000 0.205 282 K C -1.334 175.392 176.600 0.210 0.000 1.093 282 K CA -0.247 56.048 56.287 0.013 0.000 1.035 282 K CB 0.390 32.715 32.500 -0.293 0.000 1.220 282 K HN 0.683 nan 8.250 nan 0.000 0.576 283 Y N 0.943 121.370 120.300 0.213 0.000 2.729 283 Y HA -0.176 4.376 4.550 0.002 0.000 0.331 283 Y C 1.131 177.221 175.900 0.317 0.000 1.208 283 Y CA -0.007 58.224 58.100 0.218 0.000 1.521 283 Y CB 0.492 39.055 38.460 0.172 0.000 1.233 283 Y HN 0.483 nan 8.280 nan 0.000 0.539 284 Y N 1.947 122.429 120.300 0.304 0.000 2.652 284 Y HA 0.368 4.919 4.550 0.002 0.000 0.274 284 Y C 0.802 176.825 175.900 0.206 0.000 1.148 284 Y CA 0.263 58.516 58.100 0.254 0.000 1.219 284 Y CB 0.801 39.395 38.460 0.225 0.000 1.337 284 Y HN 0.517 nan 8.280 nan 0.000 0.490 285 G N 0.720 109.643 108.800 0.206 0.000 2.473 285 G HA2 0.563 4.524 3.960 0.002 0.000 0.321 285 G HA3 0.563 4.524 3.960 0.002 0.000 0.321 285 G C -2.297 172.826 174.900 0.372 0.000 1.200 285 G CA -0.516 44.686 45.100 0.171 0.000 0.963 285 G HN 0.111 nan 8.290 nan 0.000 0.483 286 L N -0.220 121.262 121.223 0.433 0.000 2.556 286 L HA 0.864 5.206 4.340 0.002 0.000 0.257 286 L C -0.528 176.405 176.870 0.105 0.000 0.955 286 L CA -0.192 54.789 54.840 0.234 0.000 0.850 286 L CB 2.366 44.494 42.059 0.115 0.000 1.398 286 L HN 0.881 nan 8.230 nan 0.000 0.412 287 T N 2.065 116.494 114.554 -0.209 0.000 2.830 287 T HA 0.729 5.080 4.350 0.002 0.000 0.322 287 T C -2.063 172.561 174.700 -0.127 0.000 1.501 287 T CA -0.296 61.714 62.100 -0.150 0.000 1.036 287 T CB 1.303 70.030 68.868 -0.235 0.000 1.379 287 T HN 0.500 nan 8.240 nan 0.000 0.493 288 V N 4.068 123.972 119.914 -0.017 0.000 2.588 288 V HA 0.524 4.645 4.120 0.002 0.000 0.304 288 V C 0.165 176.204 176.094 -0.091 0.000 1.042 288 V CA -1.183 61.049 62.300 -0.114 0.000 0.877 288 V CB 1.848 33.480 31.823 -0.319 0.000 0.996 288 V HN 0.891 nan 8.190 nan 0.000 0.425 289 N N 7.009 125.595 118.700 -0.189 0.000 2.452 289 N HA 0.096 4.837 4.740 0.002 0.000 0.266 289 N C -1.348 173.835 175.510 -0.545 0.000 1.209 289 N CA -1.178 51.393 53.050 -0.799 0.000 0.929 289 N CB 1.793 39.953 38.487 -0.546 0.000 1.063 289 N HN 0.387 nan 8.380 nan 0.000 0.472 290 P HA -0.061 nan 4.420 nan 0.000 0.230 290 P C 0.183 177.338 177.300 -0.241 0.000 1.158 290 P CA 0.936 63.842 63.100 -0.324 0.000 0.769 290 P CB 0.596 32.129 31.700 -0.279 0.000 0.807 291 N N 0.506 119.035 118.700 -0.285 0.000 2.499 291 N HA -0.033 4.708 4.740 0.002 0.000 0.182 291 N C 1.208 176.640 175.510 -0.130 0.000 1.034 291 N CA 0.999 53.943 53.050 -0.177 0.000 0.882 291 N CB -0.453 37.934 38.487 -0.167 0.000 1.125 291 N HN 0.316 nan 8.380 nan 0.000 0.436 292 N N -0.962 117.653 118.700 -0.143 0.000 2.184 292 N HA 0.196 4.937 4.740 0.002 0.000 0.206 292 N C 1.007 176.479 175.510 -0.062 0.000 1.151 292 N CA 0.592 53.595 53.050 -0.078 0.000 0.878 292 N CB 0.464 38.922 38.487 -0.049 0.000 1.014 292 N HN 0.117 nan 8.380 nan 0.000 0.512 293 G N -0.123 108.618 108.800 -0.099 0.000 2.184 293 G HA2 -0.341 3.620 3.960 0.002 0.000 0.264 293 G HA3 -0.341 3.620 3.960 0.002 0.000 0.264 293 G C -0.406 174.455 174.900 -0.065 0.000 0.975 293 G CA 0.246 45.299 45.100 -0.079 0.000 0.642 293 G HN 0.499 nan 8.290 nan 0.000 0.536 294 E N -0.085 120.104 120.200 -0.017 0.000 2.414 294 E HA 0.358 4.709 4.350 0.002 0.000 0.263 294 E C 0.281 176.906 176.600 0.041 0.000 1.000 294 E CA -0.002 56.421 56.400 0.038 0.000 0.914 294 E CB 1.239 31.000 29.700 0.101 0.000 0.948 294 E HN 0.161 nan 8.360 nan 0.000 0.444 295 V N 4.425 124.324 119.914 -0.026 0.000 2.394 295 V HA 0.189 4.310 4.120 0.002 0.000 0.282 295 V C -0.887 175.182 176.094 -0.041 0.000 1.031 295 V CA -0.605 61.634 62.300 -0.102 0.000 0.881 295 V CB 0.300 31.954 31.823 -0.282 0.000 0.982 295 V HN 0.515 nan 8.190 nan 0.000 0.451 296 Y N 3.136 123.330 120.300 -0.177 0.000 2.335 296 Y HA 0.620 5.171 4.550 0.002 0.000 0.338 296 Y C 0.043 175.792 175.900 -0.252 0.000 0.977 296 Y CA -0.813 57.143 58.100 -0.240 0.000 1.114 296 Y CB 2.028 40.170 38.460 -0.530 0.000 1.182 296 Y HN 0.360 nan 8.280 nan 0.000 0.463 297 V N 3.446 123.398 119.914 0.064 0.000 2.409 297 V HA 0.692 4.813 4.120 0.002 0.000 0.291 297 V C -0.222 175.974 176.094 0.169 0.000 1.020 297 V CA -1.069 61.281 62.300 0.083 0.000 0.848 297 V CB 1.407 33.184 31.823 -0.077 0.000 0.990 297 V HN 0.869 nan 8.190 nan 0.000 0.430 298 A N 3.305 126.306 122.820 0.301 0.000 2.269 298 A HA 0.564 4.885 4.320 0.002 0.000 0.302 298 A C -0.338 177.344 177.584 0.163 0.000 1.266 298 A CA -0.295 51.845 52.037 0.171 0.000 0.894 298 A CB 0.281 19.346 19.000 0.108 0.000 1.147 298 A HN 0.755 nan 8.150 nan 0.000 0.537 299 D N 3.007 123.438 120.400 0.052 0.000 2.329 299 D HA 0.495 5.137 4.640 0.002 0.000 0.232 299 D C 0.905 177.205 176.300 -0.001 0.000 1.088 299 D CA 0.220 54.308 54.000 0.146 0.000 0.835 299 D CB 1.626 42.545 40.800 0.199 0.000 1.078 299 D HN 0.434 nan 8.370 nan 0.000 0.495 300 A N 4.699 127.515 122.820 -0.007 0.000 2.206 300 A HA 0.012 4.334 4.320 0.002 0.000 0.211 300 A C 1.791 179.222 177.584 -0.256 0.000 1.158 300 A CA 0.221 52.154 52.037 -0.174 0.000 0.761 300 A CB -0.386 18.410 19.000 -0.339 0.000 0.801 300 A HN 0.715 nan 8.150 nan 0.000 0.473 301 I N -0.877 119.579 120.570 -0.188 0.000 4.764 301 I HA -0.381 3.790 4.170 0.002 0.000 0.043 301 I C 0.789 176.760 176.117 -0.244 0.000 0.630 301 I CA 2.448 63.652 61.300 -0.160 0.000 0.615 301 I CB -1.715 36.227 38.000 -0.096 0.000 0.591 301 I HN 0.688 nan 8.210 nan 0.000 0.155 302 D N -0.606 119.631 120.400 -0.272 0.000 2.615 302 D HA 0.233 4.874 4.640 0.002 0.000 0.274 302 D C 0.575 176.793 176.300 -0.137 0.000 1.512 302 D CA 0.002 53.867 54.000 -0.226 0.000 0.803 302 D CB -0.552 40.207 40.800 -0.068 0.000 1.182 302 D HN 0.714 nan 8.370 nan 0.000 0.473 303 Y N -0.016 120.241 120.300 -0.071 0.000 4.753 303 Y HA -0.367 4.184 4.550 0.002 0.000 0.232 303 Y C 1.503 177.335 175.900 -0.112 0.000 1.029 303 Y CA 1.437 59.464 58.100 -0.121 0.000 1.996 303 Y CB -1.959 36.423 38.460 -0.131 0.000 1.602 303 Y HN 0.200 nan 8.280 nan 0.000 0.621 304 Q N -0.224 119.583 119.800 0.012 0.000 2.618 304 Q HA 0.066 4.407 4.340 0.002 0.000 0.209 304 Q C 0.978 176.960 176.000 -0.030 0.000 0.797 304 Q CA 0.365 56.154 55.803 -0.022 0.000 0.888 304 Q CB 0.242 28.971 28.738 -0.015 0.000 1.244 304 Q HN 0.609 nan 8.270 nan 0.000 0.626 305 Q N 1.257 121.046 119.800 -0.019 0.000 2.526 305 Q HA 0.095 4.436 4.340 0.002 0.000 0.207 305 Q C -0.175 175.830 176.000 0.009 0.000 1.078 305 Q CA -0.346 55.456 55.803 -0.001 0.000 1.041 305 Q CB 0.320 29.066 28.738 0.014 0.000 1.228 305 Q HN 0.042 nan 8.270 nan 0.000 0.603 306 Q N -0.093 119.734 119.800 0.044 0.000 2.300 306 Q HA 0.176 4.518 4.340 0.002 0.000 0.280 306 Q C -0.292 175.755 176.000 0.079 0.000 1.033 306 Q CA 0.170 56.019 55.803 0.077 0.000 0.903 306 Q CB 0.451 29.266 28.738 0.128 0.000 1.195 306 Q HN 0.705 nan 8.270 nan 0.000 0.386 307 G N 3.532 112.332 108.800 -0.000 0.000 2.599 307 G HA2 0.451 4.413 3.960 0.002 0.000 0.264 307 G HA3 0.451 4.413 3.960 0.002 0.000 0.264 307 G C -0.957 173.793 174.900 -0.250 0.000 1.200 307 G CA -0.631 44.407 45.100 -0.104 0.000 0.896 307 G HN 0.770 nan 8.290 nan 0.000 0.536 308 I N -0.486 119.819 120.570 -0.443 0.000 2.730 308 I HA 0.574 4.745 4.170 0.002 0.000 0.298 308 I C -1.100 174.518 176.117 -0.832 0.000 1.089 308 I CA -0.954 59.864 61.300 -0.804 0.000 1.041 308 I CB 2.379 39.693 38.000 -1.142 0.000 1.235 308 I HN 0.273 nan 8.210 nan 0.000 0.423 309 V N 6.656 125.925 119.914 -1.074 0.000 2.495 309 V HA 0.419 4.540 4.120 0.002 0.000 0.298 309 V C -1.205 174.252 176.094 -1.062 0.000 1.031 309 V CA -0.462 61.246 62.300 -0.987 0.000 0.871 309 V CB 1.549 32.720 31.823 -1.086 0.000 0.988 309 V HN 0.487 nan 8.190 nan 0.000 0.432 310 Y N 3.466 123.542 120.300 -0.373 0.000 2.330 310 Y HA 0.602 5.154 4.550 0.002 0.000 0.336 310 Y C 0.439 176.122 175.900 -0.362 0.000 1.036 310 Y CA -0.769 57.133 58.100 -0.330 0.000 1.125 310 Y CB 1.258 39.663 38.460 -0.091 0.000 1.194 310 Y HN 0.509 nan 8.280 nan 0.000 0.469 311 R N 3.739 124.014 120.500 -0.375 0.000 2.310 311 R HA 0.459 4.800 4.340 0.002 0.000 0.324 311 R C -1.953 174.034 176.300 -0.523 0.000 0.955 311 R CA -0.457 55.278 56.100 -0.608 0.000 0.830 311 R CB 0.469 30.405 30.300 -0.606 0.000 1.154 311 R HN 0.718 nan 8.270 nan 0.000 0.458 312 Y N 1.197 121.357 120.300 -0.232 0.000 2.509 312 Y HA 0.264 4.815 4.550 0.001 0.000 0.341 312 Y C 0.630 176.521 175.900 -0.016 0.000 1.038 312 Y CA -0.385 57.666 58.100 -0.081 0.000 1.089 312 Y CB 2.244 40.703 38.460 -0.001 0.000 1.241 312 Y HN 0.682 nan 8.280 nan 0.000 0.468 313 S N 1.333 117.138 115.700 0.175 0.000 2.624 313 S HA 0.251 4.722 4.470 0.002 0.000 0.263 313 S C -2.157 172.583 174.600 0.234 0.000 1.287 313 S CA -1.081 57.199 58.200 0.133 0.000 0.990 313 S CB 1.285 64.535 63.200 0.083 0.000 0.950 313 S HN 0.445 nan 8.310 nan 0.000 0.561 314 P HA -0.056 nan 4.420 nan 0.000 0.219 314 P C 0.816 178.276 177.300 0.267 0.000 1.146 314 P CA 1.100 64.305 63.100 0.174 0.000 0.808 314 P CB -0.034 31.715 31.700 0.082 0.000 0.779 315 Q N -1.700 118.211 119.800 0.186 0.000 2.451 315 Q HA 0.279 4.621 4.340 0.002 0.000 0.206 315 Q C 1.350 177.401 176.000 0.085 0.000 0.947 315 Q CA 0.854 56.734 55.803 0.128 0.000 0.937 315 Q CB -0.678 28.096 28.738 0.060 0.000 1.025 315 Q HN 0.189 nan 8.270 nan 0.000 0.511 316 G N 0.654 109.530 108.800 0.127 0.000 2.132 316 G HA2 -0.310 3.651 3.960 0.002 0.000 0.228 316 G HA3 -0.310 3.651 3.960 0.002 0.000 0.228 316 G C -0.119 174.762 174.900 -0.032 0.000 1.000 316 G CA 0.103 45.063 45.100 -0.233 0.000 0.693 316 G HN 0.252 nan 8.290 nan 0.000 0.515 317 K N 0.280 120.743 120.400 0.106 0.000 2.201 317 K HA 0.620 4.941 4.320 0.002 0.000 0.278 317 K C 0.526 177.176 176.600 0.083 0.000 1.027 317 K CA -1.075 55.264 56.287 0.087 0.000 0.909 317 K CB 0.673 33.187 32.500 0.024 0.000 1.062 317 K HN 0.213 nan 8.250 nan 0.000 0.465 318 L N 6.349 127.545 121.223 -0.045 0.000 2.477 318 L HA 0.100 4.441 4.340 0.002 0.000 0.272 318 L C 0.320 177.023 176.870 -0.279 0.000 1.157 318 L CA 0.798 55.353 54.840 -0.475 0.000 0.889 318 L CB 0.230 42.054 42.059 -0.392 0.000 1.158 318 L HN 0.829 nan 8.230 nan 0.000 0.473 319 I N 2.461 122.846 120.570 -0.309 0.000 2.810 319 I HA 0.242 4.413 4.170 0.002 0.000 0.262 319 I C 0.102 176.161 176.117 -0.097 0.000 1.131 319 I CA 0.316 61.528 61.300 -0.146 0.000 1.453 319 I CB 0.215 38.154 38.000 -0.102 0.000 1.161 319 I HN 0.700 nan 8.210 nan 0.000 0.444 320 D N -0.093 120.227 120.400 -0.133 0.000 2.710 320 D HA 0.245 4.886 4.640 0.002 0.000 0.276 320 D C -1.745 174.540 176.300 -0.025 0.000 1.267 320 D CA -0.515 53.483 54.000 -0.003 0.000 0.772 320 D CB 1.322 42.210 40.800 0.146 0.000 1.299 320 D HN 0.235 nan 8.370 nan 0.000 0.421 321 E N 0.195 120.433 120.200 0.065 0.000 2.372 321 E HA 0.656 5.007 4.350 0.002 0.000 0.279 321 E C -1.410 175.222 176.600 0.053 0.000 0.946 321 E CA -1.026 55.321 56.400 -0.089 0.000 0.769 321 E CB 1.933 31.595 29.700 -0.063 0.000 1.230 321 E HN 0.358 nan 8.360 nan 0.000 0.442 322 F N -1.020 118.784 119.950 -0.244 0.000 2.628 322 F HA 0.509 5.037 4.527 0.002 0.000 0.309 322 F C -1.669 174.014 175.800 -0.194 0.000 1.108 322 F CA -1.411 56.524 58.000 -0.108 0.000 0.971 322 F CB 0.762 39.741 39.000 -0.035 0.000 1.279 322 F HN 0.339 nan 8.300 nan 0.000 0.441 323 Y N 2.368 122.692 120.300 0.040 0.000 2.359 323 Y HA 0.497 5.048 4.550 0.002 0.000 0.330 323 Y C 0.929 176.861 175.900 0.054 0.000 1.143 323 Y CA -0.105 57.975 58.100 -0.033 0.000 1.318 323 Y CB 1.213 39.666 38.460 -0.013 0.000 1.234 323 Y HN 0.677 nan 8.280 nan 0.000 0.522 324 V N 0.320 120.284 119.914 0.084 0.000 6.976 324 V HA 0.904 5.026 4.120 0.002 0.000 0.265 324 V C 0.610 176.743 176.094 0.066 0.000 1.690 324 V CA 0.061 62.415 62.300 0.091 0.000 0.585 324 V CB 0.086 31.919 31.823 0.016 0.000 1.621 324 V HN 0.720 nan 8.190 nan 0.000 0.353 325 G N -0.674 108.137 108.800 0.019 0.000 2.828 325 G HA2 0.648 4.609 3.960 0.002 0.000 0.244 325 G HA3 0.648 4.609 3.960 0.002 0.000 0.244 325 G C -0.751 174.146 174.900 -0.004 0.000 1.365 325 G CA -1.027 44.081 45.100 0.013 0.000 1.041 325 G HN 0.640 nan 8.290 nan 0.000 0.560 326 I N 0.825 121.390 120.570 -0.010 0.000 2.371 326 I HA 0.199 4.370 4.170 0.002 0.000 0.290 326 I C 0.186 176.286 176.117 -0.028 0.000 1.028 326 I CA 0.042 61.330 61.300 -0.021 0.000 1.345 326 I CB 0.788 38.773 38.000 -0.025 0.000 1.407 326 I HN 0.371 nan 8.210 nan 0.000 0.501 327 I N 6.695 127.240 120.570 -0.042 0.000 7.154 327 I HA -0.165 4.006 4.170 0.002 0.000 0.126 327 I C -2.178 173.942 176.117 0.005 0.000 1.808 327 I CA -0.427 60.837 61.300 -0.059 0.000 2.123 327 I CB -1.339 36.609 38.000 -0.086 0.000 3.552 327 I HN 0.429 nan 8.210 nan 0.000 0.195 328 P HA 0.116 nan 4.420 nan 0.000 0.271 328 P C 0.814 178.173 177.300 0.098 0.000 1.220 328 P CA 0.411 63.486 63.100 -0.041 0.000 0.768 328 P CB 1.366 32.982 31.700 -0.141 0.000 0.848 329 G N 1.675 110.505 108.800 0.050 0.000 3.215 329 G HA2 0.487 4.448 3.960 0.002 0.000 0.236 329 G HA3 0.487 4.448 3.960 0.002 0.000 0.236 329 G C -0.030 174.799 174.900 -0.117 0.000 1.029 329 G CA 0.241 45.404 45.100 0.104 0.000 0.909 329 G HN 0.785 nan 8.290 nan 0.000 0.543 330 A N -0.252 122.416 122.820 -0.255 0.000 2.572 330 A HA 0.854 5.175 4.320 0.002 0.000 0.295 330 A C -1.862 175.480 177.584 -0.404 0.000 1.072 330 A CA -0.616 51.308 52.037 -0.189 0.000 0.691 330 A CB 1.466 20.438 19.000 -0.047 0.000 1.291 330 A HN 0.083 nan 8.150 nan 0.000 0.404 331 F N -0.520 119.424 119.950 -0.010 0.000 2.598 331 F HA 0.746 5.276 4.527 0.003 0.000 0.327 331 F C 0.141 175.900 175.800 -0.068 0.000 1.057 331 F CA -0.602 57.335 58.000 -0.105 0.000 0.957 331 F CB 2.346 41.199 39.000 -0.245 0.000 1.278 331 F HN 0.689 nan 8.300 nan 0.000 0.484 332 C N 2.103 121.454 119.300 0.085 0.000 2.705 332 C HA 0.491 4.952 4.460 0.002 0.000 0.369 332 C C -1.433 173.621 174.990 0.108 0.000 1.069 332 C CA -0.925 58.177 59.018 0.141 0.000 1.260 332 C CB -0.500 27.349 27.740 0.182 0.000 1.764 332 C HN 0.838 nan 8.230 nan 0.000 0.469 333 W N 4.257 125.698 121.300 0.235 0.000 2.272 333 W HA 0.431 5.093 4.660 0.004 0.000 0.318 333 W C 0.598 177.273 176.519 0.260 0.000 1.255 333 W CA -0.209 57.248 57.345 0.187 0.000 1.200 333 W CB 0.778 30.288 29.460 0.083 0.000 1.170 333 W HN 0.528 nan 8.180 nan 0.000 0.549 334 K N 5.146 125.868 120.400 0.536 0.000 2.419 334 K HA 0.357 4.679 4.320 0.002 0.000 0.244 334 K C -1.043 175.786 176.600 0.382 0.000 1.045 334 K CA -0.333 56.246 56.287 0.487 0.000 1.004 334 K CB 0.013 32.860 32.500 0.579 0.000 1.376 334 K HN 0.490 nan 8.250 nan 0.000 0.460 335 L N 2.788 124.204 121.223 0.321 0.000 2.307 335 L HA 0.356 4.697 4.340 0.002 0.000 0.282 335 L C 0.369 177.404 176.870 0.275 0.000 1.051 335 L CA -0.737 54.235 54.840 0.220 0.000 0.804 335 L CB 1.415 43.535 42.059 0.102 0.000 1.197 335 L HN 0.563 nan 8.230 nan 0.000 0.431 336 E N 3.744 124.049 120.200 0.174 0.000 2.344 336 E HA 0.180 4.532 4.350 0.002 0.000 0.270 336 E C -1.023 175.659 176.600 0.137 0.000 1.021 336 E CA -0.134 56.332 56.400 0.110 0.000 0.887 336 E CB 0.449 30.152 29.700 0.004 0.000 0.997 336 E HN 0.579 nan 8.360 nan 0.000 0.429 337 H N 1.987 120.935 119.070 -0.202 0.000 3.005 337 H HA 0.173 4.730 4.556 0.002 0.000 0.311 337 H C -1.313 173.742 175.328 -0.455 0.000 1.366 337 H CA -0.906 54.992 56.048 -0.251 0.000 1.210 337 H CB 0.334 30.048 29.762 -0.080 0.000 1.894 337 H HN 0.495 nan 8.280 nan 0.000 0.520 338 H N 2.312 121.208 119.070 -0.290 0.000 2.604 338 H HA 0.197 4.754 4.556 0.002 0.000 0.306 338 H C 0.241 175.316 175.328 -0.422 0.000 1.075 338 H CA -0.226 55.568 56.048 -0.424 0.000 1.357 338 H CB 0.598 30.210 29.762 -0.250 0.000 1.426 338 H HN 0.475 nan 8.280 nan 0.000 0.470 339 H N 2.110 121.082 119.070 -0.164 0.000 2.607 339 H HA 0.104 4.661 4.556 0.002 0.000 0.367 339 H C 0.813 176.067 175.328 -0.123 0.000 1.181 339 H CA -0.026 55.943 56.048 -0.131 0.000 1.402 339 H CB 0.681 30.430 29.762 -0.022 0.000 1.474 339 H HN 0.579 nan 8.280 nan 0.000 0.596 340 H N 0.873 120.073 119.070 0.217 0.000 2.547 340 H HA 0.217 4.774 4.556 0.002 0.000 0.362 340 H C 0.418 175.908 175.328 0.270 0.000 1.181 340 H CA 0.091 56.208 56.048 0.115 0.000 1.376 340 H CB 0.861 30.677 29.762 0.091 0.000 1.488 340 H HN 0.652 nan 8.280 nan 0.000 0.583 341 H N 0.000 119.184 119.070 0.190 0.000 2.539 341 H HA 0.000 4.557 4.556 0.002 0.000 0.296 341 H CA 0.000 56.114 56.048 0.109 0.000 1.023 341 H CB 0.000 29.806 29.762 0.074 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496