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 3kx6_1_D DATA FIRST_RESID 4 DATA SEQUENCE KLSQERAKEL AENASFIASP GKGILAADES TGTIQKRFDN VGVENTEKNR DATA SEQUENCE AEYRSILFTT KGLGKYISGC ILFEETLFQQ APNGQNMVDL LRAEGILPGI DATA SEQUENCE KVDKGLVTIP NTDEEVSTTG LDGLAERCQK YYNAGARFAK WRAVLSIDVK DATA SEQUENCE KNKPSNLSIL ETAHTLARYA AICQENGLVP IVEPEILADG DHSIEVCAEV DATA SEQUENCE TERVLAAVFK ALNDHKVLLE GALLKPNMVT QGVDCKDKPA PQTVGFLTSR DATA SEQUENCE ALRRTVPPAL PGVMFLSGGQ SESMATRHLN EINKCNKHPW SLSFSYGRAL DATA SEQUENCE QSSVLKTWNG SMSNAAAAQD VLMKLAQQNS EASLGSLKXX XXXXXXXXXX DATA SEQUENCE AKYIY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.576 176.600 -0.040 0.000 0.988 4 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 4 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 5 L N 2.947 124.146 121.223 -0.039 0.000 2.433 5 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 5 L C 0.976 177.827 176.870 -0.032 0.000 1.128 5 L CA 0.309 55.125 54.840 -0.039 0.000 0.875 5 L CB 0.842 42.878 42.059 -0.038 0.000 1.171 5 L HN 0.666 nan 8.230 nan 0.000 0.463 6 S N 2.754 118.435 115.700 -0.033 0.000 2.652 6 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 6 S C 1.097 175.684 174.600 -0.021 0.000 1.243 6 S CA 0.101 58.285 58.200 -0.026 0.000 0.999 6 S CB 1.328 64.511 63.200 -0.028 0.000 0.973 6 S HN 0.744 nan 8.310 nan 0.000 0.544 7 Q N 0.414 120.204 119.800 -0.016 0.000 2.124 7 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 7 Q C 1.937 177.931 176.000 -0.010 0.000 0.977 7 Q CA 2.238 58.034 55.803 -0.012 0.000 0.850 7 Q CB -1.289 27.443 28.738 -0.009 0.000 0.901 7 Q HN 0.933 nan 8.270 nan 0.000 0.429 8 E N -0.017 120.175 120.200 -0.012 0.000 2.112 8 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 8 E C 2.352 178.946 176.600 -0.011 0.000 0.979 8 E CA 1.971 58.366 56.400 -0.010 0.000 0.814 8 E CB -0.283 29.410 29.700 -0.011 0.000 0.762 8 E HN 0.641 nan 8.360 nan 0.000 0.460 9 R N 0.739 121.226 120.500 -0.022 0.000 2.081 9 R HA 0.102 4.442 4.340 -0.000 0.000 0.235 9 R C 2.470 178.760 176.300 -0.017 0.000 1.131 9 R CA 1.850 57.932 56.100 -0.029 0.000 0.960 9 R CB -1.618 28.652 30.300 -0.050 0.000 0.856 9 R HN 0.331 nan 8.270 nan 0.000 0.436 10 A N 1.025 123.835 122.820 -0.016 0.000 1.902 10 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 10 A C 2.317 179.901 177.584 0.000 0.000 1.181 10 A CA 1.970 54.002 52.037 -0.010 0.000 0.623 10 A CB -0.415 18.579 19.000 -0.010 0.000 0.818 10 A HN 0.620 nan 8.150 nan 0.000 0.443 11 K N -0.113 120.287 120.400 0.001 0.000 2.026 11 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 11 K C 2.088 178.697 176.600 0.014 0.000 1.048 11 K CA 1.696 57.987 56.287 0.007 0.000 0.929 11 K CB -0.230 32.273 32.500 0.005 0.000 0.713 11 K HN 0.602 nan 8.250 nan 0.000 0.439 12 E N 0.639 120.849 120.200 0.017 0.000 2.085 12 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 12 E C 2.067 178.691 176.600 0.039 0.000 0.994 12 E CA 1.249 57.667 56.400 0.030 0.000 0.801 12 E CB -0.083 29.643 29.700 0.045 0.000 0.743 12 E HN 0.359 nan 8.360 nan 0.000 0.453 13 L N 0.388 121.630 121.223 0.031 0.000 2.017 13 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 13 L C 2.743 179.632 176.870 0.031 0.000 1.073 13 L CA 1.220 56.080 54.840 0.033 0.000 0.745 13 L CB -0.523 41.543 42.059 0.012 0.000 0.894 13 L HN 0.233 nan 8.230 nan 0.000 0.432 14 A N -0.241 122.593 122.820 0.024 0.000 1.933 14 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 14 A C 2.156 179.761 177.584 0.035 0.000 1.175 14 A CA 1.620 53.672 52.037 0.025 0.000 0.628 14 A CB -0.409 18.603 19.000 0.020 0.000 0.814 14 A HN 0.463 nan 8.150 nan 0.000 0.444 15 E N -0.141 120.082 120.200 0.037 0.000 2.047 15 E HA -0.165 4.184 4.350 -0.000 0.000 0.191 15 E C 1.741 178.388 176.600 0.078 0.000 0.987 15 E CA 1.108 57.537 56.400 0.049 0.000 0.799 15 E CB -0.203 29.517 29.700 0.032 0.000 0.752 15 E HN 0.523 nan 8.360 nan 0.000 0.449 16 N N 0.753 119.492 118.700 0.065 0.000 2.188 16 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 16 N C 1.664 177.231 175.510 0.094 0.000 1.018 16 N CA 1.225 54.327 53.050 0.087 0.000 0.858 16 N CB -0.302 38.228 38.487 0.072 0.000 0.989 16 N HN 0.126 nan 8.380 nan 0.000 0.426 17 A N 0.420 123.270 122.820 0.049 0.000 1.898 17 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 17 A C 2.459 180.043 177.584 -0.000 0.000 1.181 17 A CA 1.632 53.672 52.037 0.005 0.000 0.620 17 A CB -0.678 18.324 19.000 0.004 0.000 0.819 17 A HN 0.252 nan 8.150 nan 0.000 0.442 18 S N -1.160 114.559 115.700 0.031 0.000 2.399 18 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 18 S C 1.618 176.227 174.600 0.015 0.000 1.022 18 S CA 1.331 59.542 58.200 0.019 0.000 0.983 18 S CB -0.488 62.733 63.200 0.035 0.000 0.803 18 S HN 0.608 nan 8.310 nan 0.000 0.480 19 F N 2.189 122.105 119.950 -0.058 0.000 2.102 19 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 19 F C 1.804 177.539 175.800 -0.108 0.000 1.105 19 F CA 1.209 59.169 58.000 -0.068 0.000 1.239 19 F CB -0.308 38.658 39.000 -0.056 0.000 0.991 19 F HN 0.102 nan 8.300 nan 0.000 0.474 20 I N 0.205 120.738 120.570 -0.061 0.000 2.361 20 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 20 I C 2.211 178.135 176.117 -0.321 0.000 1.133 20 I CA 1.184 62.339 61.300 -0.241 0.000 1.413 20 I CB -0.672 37.144 38.000 -0.307 0.000 1.073 20 I HN 0.215 nan 8.210 nan 0.000 0.424 21 A N 0.051 122.731 122.820 -0.232 0.000 2.327 21 A HA 0.157 4.477 4.320 -0.000 0.000 0.228 21 A C 0.995 178.466 177.584 -0.188 0.000 1.275 21 A CA -0.103 51.818 52.037 -0.193 0.000 0.875 21 A CB -0.431 18.504 19.000 -0.108 0.000 0.925 21 A HN 0.252 nan 8.150 nan 0.000 0.493 22 S N 2.213 117.743 115.700 -0.283 0.000 2.558 22 S HA 0.213 4.683 4.470 -0.000 0.000 0.293 22 S C -2.414 172.085 174.600 -0.168 0.000 1.292 22 S CA -0.400 57.648 58.200 -0.254 0.000 1.063 22 S CB 0.104 63.050 63.200 -0.422 0.000 0.831 22 S HN 0.279 nan 8.310 nan 0.000 0.499 23 P HA 0.103 nan 4.420 nan 0.000 0.261 23 P C 0.967 178.250 177.300 -0.028 0.000 1.173 23 P CA 1.154 64.228 63.100 -0.042 0.000 0.760 23 P CB 0.077 31.766 31.700 -0.018 0.000 0.783 24 G N 1.902 110.711 108.800 0.015 0.000 2.176 24 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 24 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 24 G C 0.030 174.991 174.900 0.102 0.000 0.979 24 G CA -0.076 45.071 45.100 0.079 0.000 0.641 24 G HN 0.543 nan 8.290 nan 0.000 0.530 25 K N -0.074 120.307 120.400 -0.032 0.000 2.267 25 K HA 0.685 5.005 4.320 -0.000 0.000 0.246 25 K C 0.423 176.789 176.600 -0.390 0.000 0.954 25 K CA -0.236 55.983 56.287 -0.114 0.000 0.824 25 K CB 2.170 34.536 32.500 -0.223 0.000 1.167 25 K HN 0.359 nan 8.250 nan 0.000 0.431 26 G N 1.112 109.474 108.800 -0.731 0.000 2.975 26 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 26 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 26 G C -1.269 173.123 174.900 -0.847 0.000 1.334 26 G CA -0.769 43.459 45.100 -1.453 0.000 0.843 26 G HN 0.434 nan 8.290 nan 0.000 0.548 27 I N 0.392 120.530 120.570 -0.720 0.000 2.441 27 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 27 I C -0.834 175.333 176.117 0.082 0.000 0.994 27 I CA -0.726 60.458 61.300 -0.194 0.000 1.144 27 I CB 2.038 39.958 38.000 -0.132 0.000 1.314 27 I HN 0.266 nan 8.210 nan 0.000 0.445 28 L N 6.876 128.202 121.223 0.171 0.000 2.265 28 L HA 0.629 4.969 4.340 -0.000 0.000 0.288 28 L C 0.015 177.021 176.870 0.226 0.000 1.058 28 L CA -0.053 54.932 54.840 0.243 0.000 0.809 28 L CB 1.003 43.204 42.059 0.237 0.000 1.179 28 L HN 0.668 nan 8.230 nan 0.000 0.429 29 A N 4.845 127.808 122.820 0.237 0.000 2.260 29 A HA 0.720 5.040 4.320 -0.000 0.000 0.312 29 A C 0.383 178.083 177.584 0.194 0.000 1.321 29 A CA 0.091 52.253 52.037 0.208 0.000 0.928 29 A CB 0.336 19.459 19.000 0.205 0.000 1.158 29 A HN 1.095 nan 8.150 nan 0.000 0.542 30 A N 3.037 125.971 122.820 0.191 0.000 2.749 30 A HA 0.409 4.729 4.320 -0.000 0.000 0.299 30 A C 0.234 177.914 177.584 0.160 0.000 1.105 30 A CA 0.094 52.247 52.037 0.194 0.000 0.987 30 A CB -0.030 19.146 19.000 0.294 0.000 1.180 30 A HN 0.722 nan 8.150 nan 0.000 0.528 31 D N -0.291 120.188 120.400 0.133 0.000 2.738 31 D HA 0.165 4.805 4.640 -0.000 0.000 0.246 31 D C -0.501 175.830 176.300 0.052 0.000 1.270 31 D CA -0.163 53.926 54.000 0.148 0.000 0.833 31 D CB -0.033 40.863 40.800 0.159 0.000 1.040 31 D HN 0.292 nan 8.370 nan 0.000 0.487 32 E N 0.730 120.899 120.200 -0.051 0.000 2.338 32 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 32 E C 0.502 176.798 176.600 -0.506 0.000 1.029 32 E CA -0.348 55.942 56.400 -0.184 0.000 0.872 32 E CB 0.914 30.532 29.700 -0.136 0.000 1.015 32 E HN 0.269 nan 8.360 nan 0.000 0.417 33 S N 1.439 116.766 115.700 -0.621 0.000 2.600 33 S HA 0.061 4.531 4.470 -0.000 0.000 0.265 33 S C 1.068 175.316 174.600 -0.585 0.000 1.325 33 S CA -0.485 57.120 58.200 -0.992 0.000 1.002 33 S CB 1.088 63.966 63.200 -0.536 0.000 0.921 33 S HN 0.511 nan 8.310 nan 0.000 0.554 34 T N 1.923 116.179 114.554 -0.496 0.000 2.653 34 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 34 T C 1.971 176.537 174.700 -0.222 0.000 1.035 34 T CA 2.087 64.023 62.100 -0.273 0.000 1.154 34 T CB -1.192 67.594 68.868 -0.137 0.000 0.862 34 T HN 0.886 nan 8.240 nan 0.000 0.441 35 G N 0.461 109.150 108.800 -0.186 0.000 2.403 35 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 35 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 35 G C 1.711 176.529 174.900 -0.138 0.000 1.154 35 G CA 1.290 46.312 45.100 -0.130 0.000 0.784 35 G HN 0.474 nan 8.290 nan 0.000 0.538 36 T N 1.562 116.014 114.554 -0.170 0.000 2.821 36 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 36 T C 2.284 176.878 174.700 -0.177 0.000 1.046 36 T CA 0.382 62.392 62.100 -0.149 0.000 1.139 36 T CB -0.019 68.762 68.868 -0.145 0.000 0.871 36 T HN 0.065 nan 8.240 nan 0.000 0.454 37 I N 1.462 121.872 120.570 -0.266 0.000 2.361 37 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 37 I C 2.575 178.481 176.117 -0.351 0.000 1.133 37 I CA 1.215 62.273 61.300 -0.402 0.000 1.413 37 I CB -0.929 36.711 38.000 -0.600 0.000 1.073 37 I HN 0.257 nan 8.210 nan 0.000 0.424 38 Q N 1.792 121.459 119.800 -0.220 0.000 2.029 38 Q HA -0.266 4.074 4.340 -0.000 0.000 0.209 38 Q C 2.435 178.411 176.000 -0.041 0.000 0.999 38 Q CA 3.481 59.218 55.803 -0.110 0.000 0.857 38 Q CB -0.494 28.198 28.738 -0.076 0.000 0.926 38 Q HN 0.459 nan 8.270 nan 0.000 0.415 39 K N 0.795 121.168 120.400 -0.045 0.000 2.097 39 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 39 K C 2.019 178.627 176.600 0.013 0.000 1.049 39 K CA 1.700 57.978 56.287 -0.015 0.000 0.933 39 K CB -0.737 31.748 32.500 -0.024 0.000 0.717 39 K HN 0.423 nan 8.250 nan 0.000 0.442 40 R N -1.187 119.317 120.500 0.007 0.000 2.075 40 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 40 R C 2.104 178.522 176.300 0.195 0.000 1.126 40 R CA 1.270 57.406 56.100 0.061 0.000 0.963 40 R CB -0.444 29.873 30.300 0.029 0.000 0.858 40 R HN 0.415 nan 8.270 nan 0.000 0.435 41 F N 2.040 121.949 119.950 -0.068 0.000 2.325 41 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 41 F C 1.886 177.649 175.800 -0.061 0.000 1.090 41 F CA 0.498 58.461 58.000 -0.061 0.000 1.392 41 F CB -0.555 38.424 39.000 -0.035 0.000 1.053 41 F HN -0.046 nan 8.300 nan 0.000 0.521 42 D N -0.042 120.436 120.400 0.130 0.000 2.117 42 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 42 D C 1.830 178.136 176.300 0.009 0.000 0.987 42 D CA 1.059 55.087 54.000 0.047 0.000 0.829 42 D CB -0.374 40.441 40.800 0.026 0.000 0.961 42 D HN 0.193 nan 8.370 nan 0.000 0.460 43 N N 0.221 118.928 118.700 0.012 0.000 2.396 43 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 43 N C 1.601 177.084 175.510 -0.045 0.000 1.028 43 N CA 0.428 53.470 53.050 -0.013 0.000 0.893 43 N CB 0.331 38.815 38.487 -0.004 0.000 0.967 43 N HN 0.219 nan 8.380 nan 0.000 0.440 44 V N -3.731 116.141 119.914 -0.069 0.000 3.376 44 V HA 0.504 4.624 4.120 -0.000 0.000 0.313 44 V C 1.073 177.049 176.094 -0.197 0.000 1.393 44 V CA -0.001 62.208 62.300 -0.152 0.000 1.125 44 V CB -0.272 31.420 31.823 -0.218 0.000 1.037 44 V HN 0.144 nan 8.190 nan 0.000 0.440 45 G N 0.513 109.236 108.800 -0.129 0.000 2.273 45 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.280 45 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.280 45 G C -0.071 174.731 174.900 -0.163 0.000 1.047 45 G CA 0.400 45.426 45.100 -0.123 0.000 0.869 45 G HN 0.860 nan 8.290 nan 0.000 0.502 46 V N 0.223 120.027 119.914 -0.183 0.000 2.417 46 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 46 V C 0.784 176.868 176.094 -0.016 0.000 1.024 46 V CA -1.010 61.158 62.300 -0.220 0.000 0.861 46 V CB 1.828 33.317 31.823 -0.556 0.000 0.985 46 V HN 0.431 nan 8.190 nan 0.000 0.436 47 E N 3.075 123.285 120.200 0.017 0.000 2.465 47 E HA -0.062 4.288 4.350 -0.000 0.000 0.260 47 E C 0.013 176.757 176.600 0.240 0.000 0.980 47 E CA 0.003 56.462 56.400 0.098 0.000 0.927 47 E CB 0.339 30.076 29.700 0.062 0.000 0.934 47 E HN 0.534 nan 8.360 nan 0.000 0.459 48 N N 3.259 122.101 118.700 0.236 0.000 2.895 48 N HA -0.005 4.735 4.740 -0.000 0.000 0.277 48 N C -1.100 174.490 175.510 0.133 0.000 1.185 48 N CA -0.036 53.150 53.050 0.228 0.000 1.106 48 N CB 0.059 38.587 38.487 0.068 0.000 1.422 48 N HN 0.354 nan 8.380 nan 0.000 0.521 49 T N -1.630 113.026 114.554 0.171 0.000 2.950 49 T HA 0.262 4.612 4.350 -0.000 0.000 0.288 49 T C 1.022 175.799 174.700 0.128 0.000 1.035 49 T CA -0.748 61.423 62.100 0.118 0.000 1.028 49 T CB 1.818 70.749 68.868 0.106 0.000 1.109 49 T HN 0.212 nan 8.240 nan 0.000 0.514 50 E N 0.999 121.258 120.200 0.097 0.000 2.097 50 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 50 E C 1.606 178.275 176.600 0.116 0.000 1.000 50 E CA 1.604 58.064 56.400 0.099 0.000 0.804 50 E CB -0.120 29.632 29.700 0.086 0.000 0.740 50 E HN 0.725 nan 8.360 nan 0.000 0.454 51 K N -0.046 120.420 120.400 0.110 0.000 2.148 51 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 51 K C 1.986 178.669 176.600 0.139 0.000 1.050 51 K CA 1.073 57.424 56.287 0.106 0.000 0.942 51 K CB -0.042 32.509 32.500 0.085 0.000 0.724 51 K HN 0.061 nan 8.250 nan 0.000 0.446 52 N N 0.919 119.731 118.700 0.188 0.000 2.216 52 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 52 N C 1.568 177.307 175.510 0.383 0.000 1.017 52 N CA 0.971 54.182 53.050 0.269 0.000 0.861 52 N CB -0.015 38.640 38.487 0.280 0.000 0.986 52 N HN 0.172 nan 8.380 nan 0.000 0.428 53 R N 0.613 121.334 120.500 0.368 0.000 2.092 53 R HA 0.058 4.398 4.340 -0.000 0.000 0.231 53 R C 2.112 178.513 176.300 0.168 0.000 1.119 53 R CA 1.196 57.488 56.100 0.319 0.000 0.970 53 R CB -0.292 30.087 30.300 0.132 0.000 0.864 53 R HN 0.161 nan 8.270 nan 0.000 0.440 54 A N 1.331 124.218 122.820 0.112 0.000 1.902 54 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 54 A C 2.072 179.643 177.584 -0.022 0.000 1.181 54 A CA 1.497 53.557 52.037 0.038 0.000 0.623 54 A CB -0.425 18.610 19.000 0.060 0.000 0.818 54 A HN 0.424 nan 8.150 nan 0.000 0.443 55 E N -1.387 118.830 120.200 0.027 0.000 2.038 55 E HA -0.271 4.078 4.350 -0.000 0.000 0.195 55 E C 1.917 178.389 176.600 -0.212 0.000 1.000 55 E CA 1.726 58.111 56.400 -0.025 0.000 0.803 55 E CB -0.419 29.342 29.700 0.101 0.000 0.750 55 E HN 0.663 nan 8.360 nan 0.000 0.448 56 Y N 1.242 121.312 120.300 -0.382 0.000 2.097 56 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 56 Y C 2.226 177.804 175.900 -0.538 0.000 1.152 56 Y CA 2.128 59.794 58.100 -0.723 0.000 1.136 56 Y CB -0.287 37.923 38.460 -0.416 0.000 0.975 56 Y HN -0.061 nan 8.280 nan 0.000 0.498 57 R N -0.022 120.115 120.500 -0.606 0.000 2.148 57 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 57 R C 2.650 178.319 176.300 -1.052 0.000 1.103 57 R CA 1.260 56.767 56.100 -0.989 0.000 0.983 57 R CB -0.409 29.454 30.300 -0.729 0.000 0.874 57 R HN 0.536 nan 8.270 nan 0.000 0.451 58 S N 0.468 115.838 115.700 -0.550 0.000 2.402 58 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 58 S C 1.954 176.361 174.600 -0.321 0.000 1.021 58 S CA 0.825 58.831 58.200 -0.324 0.000 0.974 58 S CB -0.295 62.818 63.200 -0.146 0.000 0.800 58 S HN 0.213 nan 8.310 nan 0.000 0.484 59 I N 1.635 121.948 120.570 -0.429 0.000 2.179 59 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 59 I C 2.486 178.404 176.117 -0.331 0.000 1.088 59 I CA 1.281 62.363 61.300 -0.363 0.000 1.357 59 I CB -0.490 37.219 38.000 -0.485 0.000 1.051 59 I HN 0.280 nan 8.210 nan 0.000 0.409 60 L N -0.238 120.666 121.223 -0.532 0.000 2.012 60 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 60 L C 2.284 179.140 176.870 -0.024 0.000 1.073 60 L CA 1.412 56.045 54.840 -0.346 0.000 0.748 60 L CB -0.684 41.049 42.059 -0.544 0.000 0.891 60 L HN 0.189 nan 8.230 nan 0.000 0.431 61 F N -0.336 119.533 119.950 -0.136 0.000 2.811 61 F HA -0.018 4.509 4.527 -0.000 0.000 0.301 61 F C 2.189 177.955 175.800 -0.057 0.000 1.151 61 F CA 0.673 58.626 58.000 -0.079 0.000 1.412 61 F CB -1.451 37.504 39.000 -0.076 0.000 1.113 61 F HN 0.156 nan 8.300 nan 0.000 0.579 62 T N -4.395 110.206 114.554 0.079 0.000 3.176 62 T HA 0.106 4.456 4.350 -0.000 0.000 0.263 62 T C 0.627 175.343 174.700 0.028 0.000 1.021 62 T CA -0.117 62.008 62.100 0.041 0.000 0.905 62 T CB -0.754 68.120 68.868 0.009 0.000 1.057 62 T HN -0.102 nan 8.240 nan 0.000 0.558 63 T N 3.766 118.343 114.554 0.038 0.000 2.761 63 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 63 T C 0.577 175.304 174.700 0.045 0.000 0.931 63 T CA -0.186 61.938 62.100 0.040 0.000 1.164 63 T CB 0.126 69.027 68.868 0.055 0.000 0.876 63 T HN 0.709 nan 8.240 nan 0.000 0.534 64 K N 2.034 122.455 120.400 0.035 0.000 2.436 64 K HA 0.456 4.776 4.320 -0.000 0.000 0.282 64 K C 1.446 178.058 176.600 0.021 0.000 1.044 64 K CA -0.003 56.299 56.287 0.025 0.000 1.028 64 K CB -0.803 31.710 32.500 0.021 0.000 0.919 64 K HN 1.245 nan 8.250 nan 0.000 0.474 65 G N 1.185 109.985 108.800 0.000 0.000 2.159 65 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.256 65 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.256 65 G C 0.971 175.839 174.900 -0.054 0.000 0.977 65 G CA 0.550 45.626 45.100 -0.041 0.000 0.652 65 G HN 1.198 nan 8.290 nan 0.000 0.531 66 L N 1.317 122.551 121.223 0.019 0.000 2.079 66 L HA 0.192 4.532 4.340 -0.000 0.000 0.210 66 L C 2.676 179.567 176.870 0.036 0.000 1.081 66 L CA 3.161 58.046 54.840 0.075 0.000 0.752 66 L CB -0.748 41.375 42.059 0.106 0.000 0.896 66 L HN 0.393 nan 8.230 nan 0.000 0.433 67 G N -1.256 107.542 108.800 -0.003 0.000 2.535 67 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 67 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 67 G C 1.631 176.486 174.900 -0.075 0.000 1.122 67 G CA 0.612 45.709 45.100 -0.006 0.000 0.769 67 G HN 0.420 nan 8.290 nan 0.000 0.549 68 K N -0.903 119.368 120.400 -0.216 0.000 2.211 68 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 68 K C 1.477 177.855 176.600 -0.370 0.000 1.050 68 K CA 1.030 57.080 56.287 -0.395 0.000 0.945 68 K CB -0.067 32.006 32.500 -0.711 0.000 0.732 68 K HN 0.503 nan 8.250 nan 0.000 0.451 69 Y N -0.670 119.661 120.300 0.051 0.000 2.467 69 Y HA 0.240 4.789 4.550 -0.000 0.000 0.259 69 Y C 0.414 176.376 175.900 0.103 0.000 1.084 69 Y CA -0.650 57.507 58.100 0.095 0.000 1.275 69 Y CB 0.809 39.349 38.460 0.132 0.000 1.208 69 Y HN -0.173 nan 8.280 nan 0.000 0.511 70 I N 0.991 121.666 120.570 0.175 0.000 2.362 70 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 70 I C 1.047 177.167 176.117 0.003 0.000 0.994 70 I CA -0.327 61.030 61.300 0.096 0.000 1.158 70 I CB 1.517 39.606 38.000 0.149 0.000 1.315 70 I HN 0.061 nan 8.210 nan 0.000 0.451 71 S N 3.639 119.281 115.700 -0.096 0.000 2.475 71 S HA 0.306 4.776 4.470 -0.000 0.000 0.224 71 S C 0.787 175.434 174.600 0.078 0.000 1.042 71 S CA 0.072 58.212 58.200 -0.100 0.000 0.935 71 S CB 0.668 63.635 63.200 -0.389 0.000 0.801 71 S HN 0.714 nan 8.310 nan 0.000 0.509 72 G N -0.361 108.441 108.800 0.002 0.000 2.696 72 G HA2 0.536 4.496 3.960 -0.000 0.000 0.295 72 G HA3 0.536 4.496 3.960 -0.000 0.000 0.295 72 G C -1.763 173.264 174.900 0.212 0.000 1.398 72 G CA -0.607 44.582 45.100 0.149 0.000 0.920 72 G HN 0.425 nan 8.290 nan 0.000 0.492 73 C N 2.423 121.890 119.300 0.278 0.000 2.397 73 C HA 0.694 5.154 4.460 -0.000 0.000 0.325 73 C C -0.138 174.914 174.990 0.104 0.000 1.201 73 C CA -0.846 58.262 59.018 0.150 0.000 1.377 73 C CB -0.621 27.081 27.740 -0.064 0.000 2.038 73 C HN 0.599 nan 8.230 nan 0.000 0.457 74 I N 6.968 127.627 120.570 0.149 0.000 2.352 74 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 74 I C -0.026 176.099 176.117 0.012 0.000 1.036 74 I CA 0.180 61.489 61.300 0.015 0.000 1.336 74 I CB 0.565 38.639 38.000 0.123 0.000 1.407 74 I HN 0.473 nan 8.210 nan 0.000 0.497 75 L N 5.600 126.774 121.223 -0.081 0.000 2.334 75 L HA 0.498 4.838 4.340 -0.000 0.000 0.270 75 L C -0.303 176.586 176.870 0.031 0.000 1.018 75 L CA -0.759 54.082 54.840 0.001 0.000 0.811 75 L CB 1.527 43.538 42.059 -0.080 0.000 1.271 75 L HN 0.379 nan 8.230 nan 0.000 0.443 76 F N 0.866 120.786 119.950 -0.050 0.000 2.389 76 F HA 0.090 4.617 4.527 -0.000 0.000 0.337 76 F C 1.537 177.299 175.800 -0.063 0.000 1.112 76 F CA 0.040 58.009 58.000 -0.052 0.000 1.192 76 F CB 0.932 39.926 39.000 -0.010 0.000 1.185 76 F HN 0.662 nan 8.300 nan 0.000 0.552 77 E N 2.419 122.326 120.200 -0.488 0.000 2.086 77 E HA -0.347 4.003 4.350 -0.000 0.000 0.200 77 E C 1.892 178.541 176.600 0.080 0.000 1.012 77 E CA 2.030 58.278 56.400 -0.252 0.000 0.812 77 E CB -0.234 29.295 29.700 -0.285 0.000 0.743 77 E HN 0.879 nan 8.360 nan 0.000 0.453 78 E N -0.658 119.611 120.200 0.114 0.000 2.086 78 E HA -0.237 4.112 4.350 -0.000 0.000 0.200 78 E C 1.854 178.589 176.600 0.226 0.000 1.012 78 E CA 2.199 58.742 56.400 0.238 0.000 0.812 78 E CB -0.112 29.788 29.700 0.333 0.000 0.743 78 E HN 0.295 nan 8.360 nan 0.000 0.453 79 T N 1.291 115.966 114.554 0.202 0.000 2.857 79 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 79 T C 1.775 176.515 174.700 0.066 0.000 1.048 79 T CA 0.894 63.090 62.100 0.159 0.000 1.139 79 T CB -0.260 68.727 68.868 0.199 0.000 0.874 79 T HN 0.134 nan 8.240 nan 0.000 0.455 80 L N 0.565 121.763 121.223 -0.042 0.000 2.127 80 L HA 0.039 4.379 4.340 -0.000 0.000 0.211 80 L C 1.146 177.771 176.870 -0.408 0.000 1.089 80 L CA 1.723 56.391 54.840 -0.287 0.000 0.757 80 L CB -0.643 41.128 42.059 -0.480 0.000 0.899 80 L HN 0.213 nan 8.230 nan 0.000 0.434 81 F N -1.206 118.753 119.950 0.014 0.000 2.641 81 F HA 0.302 4.829 4.527 -0.000 0.000 0.302 81 F C 1.210 177.032 175.800 0.038 0.000 1.098 81 F CA -0.249 57.768 58.000 0.028 0.000 1.318 81 F CB -0.177 38.845 39.000 0.036 0.000 1.035 81 F HN 0.139 nan 8.300 nan 0.000 0.551 82 Q N 0.880 120.768 119.800 0.148 0.000 2.205 82 Q HA 0.384 4.724 4.340 -0.000 0.000 0.249 82 Q C -0.609 175.445 176.000 0.090 0.000 0.948 82 Q CA -0.582 55.297 55.803 0.128 0.000 0.895 82 Q CB 1.197 30.011 28.738 0.126 0.000 1.249 82 Q HN 0.260 nan 8.270 nan 0.000 0.458 83 Q N 0.685 120.534 119.800 0.081 0.000 2.274 83 Q HA 0.578 4.918 4.340 -0.000 0.000 0.260 83 Q C -0.875 175.159 176.000 0.056 0.000 0.974 83 Q CA -0.716 55.124 55.803 0.062 0.000 0.876 83 Q CB 1.935 30.706 28.738 0.055 0.000 1.297 83 Q HN 0.740 nan 8.270 nan 0.000 0.446 84 A N 2.864 125.711 122.820 0.046 0.000 2.366 84 A HA 0.172 4.492 4.320 -0.000 0.000 0.250 84 A C -1.553 176.049 177.584 0.030 0.000 1.099 84 A CA -0.940 51.115 52.037 0.029 0.000 0.794 84 A CB -0.457 18.554 19.000 0.019 0.000 1.056 84 A HN 0.566 nan 8.150 nan 0.000 0.499 85 P HA -0.174 nan 4.420 nan 0.000 0.217 85 P C 0.730 178.048 177.300 0.029 0.000 1.148 85 P CA 1.813 64.931 63.100 0.032 0.000 0.834 85 P CB -0.099 31.620 31.700 0.031 0.000 0.783 86 N N -1.628 117.086 118.700 0.024 0.000 2.383 86 N HA 0.075 4.815 4.740 -0.000 0.000 0.192 86 N C 1.220 176.744 175.510 0.023 0.000 1.141 86 N CA 0.776 53.839 53.050 0.022 0.000 0.851 86 N CB -0.805 37.693 38.487 0.018 0.000 0.976 86 N HN 0.207 nan 8.380 nan 0.000 0.465 87 G N -0.554 108.263 108.800 0.027 0.000 2.217 87 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 87 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 87 G C -0.261 174.656 174.900 0.028 0.000 0.990 87 G CA 0.091 45.208 45.100 0.028 0.000 0.627 87 G HN 0.507 nan 8.290 nan 0.000 0.522 88 Q N 0.960 120.775 119.800 0.025 0.000 2.352 88 Q HA 0.310 4.649 4.340 -0.000 0.000 0.260 88 Q C 0.006 176.024 176.000 0.030 0.000 0.976 88 Q CA -0.404 55.413 55.803 0.023 0.000 0.881 88 Q CB 0.412 29.163 28.738 0.021 0.000 1.235 88 Q HN 0.358 nan 8.270 nan 0.000 0.419 89 N N 2.619 121.332 118.700 0.021 0.000 2.483 89 N HA -0.022 4.718 4.740 -0.000 0.000 0.264 89 N C 0.990 176.516 175.510 0.026 0.000 1.197 89 N CA 0.195 53.257 53.050 0.019 0.000 0.927 89 N CB 0.649 39.133 38.487 -0.005 0.000 1.065 89 N HN 0.566 nan 8.380 nan 0.000 0.461 90 M N 1.393 121.025 119.600 0.054 0.000 2.106 90 M HA -0.163 4.317 4.480 -0.000 0.000 0.259 90 M C 2.011 178.310 176.300 -0.002 0.000 1.068 90 M CA 1.412 56.780 55.300 0.113 0.000 1.100 90 M CB -1.115 31.598 32.600 0.189 0.000 1.351 90 M HN 0.516 nan 8.290 nan 0.000 0.404 91 V N -1.522 118.347 119.914 -0.075 0.000 2.407 91 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 91 V C 1.745 177.770 176.094 -0.115 0.000 1.055 91 V CA 2.061 64.274 62.300 -0.145 0.000 1.049 91 V CB -1.113 30.602 31.823 -0.180 0.000 0.662 91 V HN 0.248 nan 8.190 nan 0.000 0.455 92 D N 0.586 120.945 120.400 -0.068 0.000 2.178 92 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 92 D C 2.207 178.483 176.300 -0.040 0.000 0.974 92 D CA 1.352 55.320 54.000 -0.053 0.000 0.841 92 D CB -0.146 40.636 40.800 -0.031 0.000 0.953 92 D HN 0.460 nan 8.370 nan 0.000 0.478 93 L N 0.294 121.508 121.223 -0.015 0.000 2.046 93 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 93 L C 2.558 179.408 176.870 -0.035 0.000 1.077 93 L CA 0.763 55.611 54.840 0.014 0.000 0.747 93 L CB -0.390 41.733 42.059 0.107 0.000 0.896 93 L HN 0.038 nan 8.230 nan 0.000 0.432 94 L N -0.729 120.415 121.223 -0.131 0.000 2.027 94 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 94 L C 2.840 179.643 176.870 -0.112 0.000 1.074 94 L CA 1.231 55.954 54.840 -0.194 0.000 0.745 94 L CB -0.474 41.385 42.059 -0.333 0.000 0.898 94 L HN 0.180 nan 8.230 nan 0.000 0.433 95 R N -0.017 120.420 120.500 -0.105 0.000 2.091 95 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 95 R C 2.396 178.662 176.300 -0.058 0.000 1.136 95 R CA 1.469 57.517 56.100 -0.086 0.000 0.959 95 R CB -0.556 29.691 30.300 -0.089 0.000 0.856 95 R HN 0.366 nan 8.270 nan 0.000 0.437 96 A N 1.095 123.889 122.820 -0.043 0.000 2.019 96 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 96 A C 1.660 179.234 177.584 -0.017 0.000 1.164 96 A CA 1.253 53.275 52.037 -0.025 0.000 0.644 96 A CB -0.174 18.818 19.000 -0.013 0.000 0.805 96 A HN 0.229 nan 8.150 nan 0.000 0.449 97 E N -1.238 118.953 120.200 -0.017 0.000 2.481 97 E HA 0.117 4.466 4.350 -0.000 0.000 0.195 97 E C 1.159 177.762 176.600 0.006 0.000 1.047 97 E CA 0.593 56.991 56.400 -0.003 0.000 0.867 97 E CB -0.179 29.523 29.700 0.004 0.000 0.858 97 E HN 0.779 nan 8.360 nan 0.000 0.513 98 G N 2.057 110.855 108.800 -0.004 0.000 2.176 98 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 98 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 98 G C 0.167 175.115 174.900 0.080 0.000 1.024 98 G CA 0.216 45.329 45.100 0.022 0.000 0.755 98 G HN 0.225 nan 8.290 nan 0.000 0.507 99 I N 0.446 121.035 120.570 0.032 0.000 2.404 99 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 99 I C 0.854 176.985 176.117 0.023 0.000 0.992 99 I CA -1.037 60.304 61.300 0.068 0.000 1.149 99 I CB 1.540 39.544 38.000 0.005 0.000 1.315 99 I HN -0.073 nan 8.210 nan 0.000 0.446 100 L N 7.951 129.241 121.223 0.112 0.000 2.367 100 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 100 L C -2.210 174.734 176.870 0.123 0.000 1.129 100 L CA -1.557 53.340 54.840 0.094 0.000 0.839 100 L CB 0.435 42.614 42.059 0.201 0.000 1.133 100 L HN 0.231 nan 8.230 nan 0.000 0.453 101 P HA 0.230 nan 4.420 nan 0.000 0.279 101 P C -0.334 176.748 177.300 -0.365 0.000 1.239 101 P CA -0.229 62.763 63.100 -0.181 0.000 0.789 101 P CB 1.260 32.814 31.700 -0.244 0.000 0.933 102 G N 1.323 109.685 108.800 -0.730 0.000 2.714 102 G HA2 0.719 4.679 3.960 -0.000 0.000 0.292 102 G HA3 0.719 4.679 3.960 -0.000 0.000 0.292 102 G C -1.762 172.711 174.900 -0.711 0.000 1.308 102 G CA -0.576 43.647 45.100 -1.463 0.000 0.964 102 G HN 0.496 nan 8.290 nan 0.000 0.484 103 I N -0.607 119.625 120.570 -0.563 0.000 2.692 103 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 103 I C -0.363 175.639 176.117 -0.193 0.000 1.200 103 I CA -1.012 60.060 61.300 -0.380 0.000 1.036 103 I CB 2.204 39.891 38.000 -0.523 0.000 1.258 103 I HN 0.407 nan 8.210 nan 0.000 0.421 104 K N 6.069 126.384 120.400 -0.141 0.000 2.383 104 K HA 0.315 4.635 4.320 -0.000 0.000 0.286 104 K C 0.433 177.025 176.600 -0.013 0.000 1.051 104 K CA 0.187 56.455 56.287 -0.031 0.000 0.974 104 K CB 0.690 33.199 32.500 0.016 0.000 0.968 104 K HN 0.622 nan 8.250 nan 0.000 0.475 105 V N 0.268 120.259 119.914 0.129 0.000 3.477 105 V HA 0.091 4.211 4.120 -0.000 0.000 0.297 105 V C 0.131 176.344 176.094 0.198 0.000 1.433 105 V CA -0.056 62.402 62.300 0.263 0.000 1.052 105 V CB -0.424 31.665 31.823 0.443 0.000 0.895 105 V HN 0.794 nan 8.190 nan 0.000 0.438 106 D N 0.303 120.668 120.400 -0.059 0.000 2.354 106 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 106 D C 0.451 176.565 176.300 -0.309 0.000 1.138 106 D CA -0.491 53.183 54.000 -0.544 0.000 0.958 106 D CB 0.836 40.889 40.800 -1.245 0.000 1.144 106 D HN 0.025 nan 8.370 nan 0.000 0.458 107 K N 0.540 120.735 120.400 -0.341 0.000 2.478 107 K HA 0.391 4.711 4.320 -0.000 0.000 0.205 107 K C 0.393 176.898 176.600 -0.158 0.000 1.033 107 K CA -0.056 56.133 56.287 -0.164 0.000 1.091 107 K CB 0.633 33.080 32.500 -0.089 0.000 0.844 107 K HN 0.786 nan 8.250 nan 0.000 0.507 108 G N 1.082 109.743 108.800 -0.232 0.000 2.592 108 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.684 108 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.684 108 G C -1.241 173.557 174.900 -0.171 0.000 1.291 108 G CA -1.057 43.945 45.100 -0.164 0.000 0.891 108 G HN 0.070 nan 8.290 nan 0.000 0.544 109 L N 0.090 121.246 121.223 -0.112 0.000 2.329 109 L HA 0.789 5.129 4.340 -0.000 0.000 0.279 109 L C 0.718 177.556 176.870 -0.052 0.000 1.014 109 L CA -1.208 53.579 54.840 -0.087 0.000 0.814 109 L CB 1.699 43.716 42.059 -0.071 0.000 1.257 109 L HN 1.064 nan 8.230 nan 0.000 0.424 110 V N -1.188 118.704 119.914 -0.036 0.000 2.962 110 V HA 0.687 4.807 4.120 -0.000 0.000 0.313 110 V C 0.072 176.160 176.094 -0.010 0.000 1.099 110 V CA -0.717 61.572 62.300 -0.019 0.000 0.971 110 V CB 1.741 33.557 31.823 -0.011 0.000 1.028 110 V HN 0.802 nan 8.190 nan 0.000 0.430 111 T N 0.980 115.531 114.554 -0.006 0.000 2.907 111 T HA 0.624 4.974 4.350 -0.000 0.000 0.298 111 T C 0.064 174.766 174.700 0.003 0.000 1.017 111 T CA -0.358 61.741 62.100 -0.002 0.000 1.118 111 T CB 0.483 69.350 68.868 -0.002 0.000 0.948 111 T HN 0.669 nan 8.240 nan 0.000 0.531 112 I N 4.031 124.604 120.570 0.005 0.000 2.416 112 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 112 I C -2.026 174.094 176.117 0.005 0.000 1.051 112 I CA -2.532 58.772 61.300 0.008 0.000 1.375 112 I CB 0.709 38.715 38.000 0.010 0.000 1.407 112 I HN 0.422 nan 8.210 nan 0.000 0.516 113 P HA 0.016 nan 4.420 nan 0.000 0.266 113 P C -0.242 177.060 177.300 0.003 0.000 1.195 113 P CA 0.250 63.352 63.100 0.003 0.000 0.768 113 P CB 0.253 31.955 31.700 0.003 0.000 0.838 114 N N -1.456 117.245 118.700 0.003 0.000 2.741 114 N HA -0.125 4.615 4.740 -0.000 0.000 0.250 114 N C -0.010 175.502 175.510 0.003 0.000 1.115 114 N CA 1.588 54.639 53.050 0.003 0.000 0.724 114 N CB -1.865 36.623 38.487 0.002 0.000 1.090 114 N HN 0.638 nan 8.380 nan 0.000 0.558 115 T N -3.833 110.723 114.554 0.003 0.000 2.949 115 T HA 0.437 4.787 4.350 -0.000 0.000 0.287 115 T C -0.145 174.557 174.700 0.004 0.000 1.034 115 T CA -0.815 61.287 62.100 0.004 0.000 1.018 115 T CB 2.459 71.329 68.868 0.004 0.000 1.135 115 T HN -0.018 nan 8.240 nan 0.000 0.532 116 D N 0.691 121.093 120.400 0.004 0.000 2.558 116 D HA 0.259 4.899 4.640 -0.000 0.000 0.221 116 D C -0.157 176.145 176.300 0.004 0.000 1.143 116 D CA 0.074 54.076 54.000 0.004 0.000 1.010 116 D CB -0.592 40.211 40.800 0.005 0.000 1.068 116 D HN 0.637 nan 8.370 nan 0.000 0.511 117 E N 0.741 120.942 120.200 0.003 0.000 2.586 117 E HA -0.235 4.115 4.350 -0.000 0.000 0.259 117 E C -0.694 175.907 176.600 0.002 0.000 1.107 117 E CA 0.679 57.080 56.400 0.002 0.000 0.754 117 E CB -1.165 28.536 29.700 0.002 0.000 1.335 117 E HN 0.709 nan 8.360 nan 0.000 0.411 118 E N -0.644 119.558 120.200 0.003 0.000 2.283 118 E HA 0.500 4.850 4.350 -0.000 0.000 0.271 118 E C 0.218 176.820 176.600 0.003 0.000 1.031 118 E CA -0.321 56.081 56.400 0.003 0.000 0.868 118 E CB 1.563 31.265 29.700 0.005 0.000 1.094 118 E HN 0.130 nan 8.360 nan 0.000 0.401 119 V N -1.341 118.575 119.914 0.004 0.000 2.960 119 V HA 0.715 4.835 4.120 -0.000 0.000 0.315 119 V C -0.423 175.677 176.094 0.011 0.000 1.087 119 V CA -0.805 61.495 62.300 0.001 0.000 0.982 119 V CB 1.886 33.702 31.823 -0.011 0.000 1.039 119 V HN 0.554 nan 8.190 nan 0.000 0.437 120 S N 1.152 116.858 115.700 0.010 0.000 2.513 120 S HA 0.700 5.170 4.470 -0.000 0.000 0.299 120 S C -0.198 174.404 174.600 0.003 0.000 1.087 120 S CA -0.345 57.874 58.200 0.032 0.000 1.012 120 S CB 1.754 64.979 63.200 0.043 0.000 1.044 120 S HN 1.047 nan 8.310 nan 0.000 0.485 121 T N 3.606 118.173 114.554 0.022 0.000 2.806 121 T HA 0.511 4.860 4.350 -0.000 0.000 0.290 121 T C 0.327 174.984 174.700 -0.072 0.000 0.966 121 T CA -0.494 61.526 62.100 -0.132 0.000 1.060 121 T CB 0.987 69.678 68.868 -0.296 0.000 0.927 121 T HN 0.808 nan 8.240 nan 0.000 0.485 122 T N -0.564 113.867 114.554 -0.205 0.000 2.944 122 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 122 T C 0.996 175.583 174.700 -0.188 0.000 1.010 122 T CA -0.053 62.003 62.100 -0.073 0.000 1.025 122 T CB 1.573 70.410 68.868 -0.052 0.000 1.079 122 T HN 0.894 nan 8.240 nan 0.000 0.516 123 G N 0.129 108.994 108.800 0.108 0.000 2.559 123 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.202 123 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.202 123 G C 0.698 175.849 174.900 0.418 0.000 0.992 123 G CA 0.005 45.217 45.100 0.188 0.000 0.764 123 G HN 0.694 nan 8.290 nan 0.000 0.525 124 L N 0.797 122.278 121.223 0.431 0.000 2.141 124 L HA 0.116 4.456 4.340 -0.000 0.000 0.209 124 L C 0.579 177.539 176.870 0.150 0.000 1.094 124 L CA 0.745 55.738 54.840 0.255 0.000 0.763 124 L CB -0.313 41.852 42.059 0.177 0.000 0.908 124 L HN 0.109 nan 8.230 nan 0.000 0.437 125 D N 0.819 121.295 120.400 0.127 0.000 2.401 125 D HA 0.232 4.872 4.640 -0.000 0.000 0.254 125 D C 1.194 177.532 176.300 0.063 0.000 1.192 125 D CA 1.084 55.130 54.000 0.076 0.000 0.885 125 D CB 1.062 41.898 40.800 0.059 0.000 1.147 125 D HN 0.283 nan 8.370 nan 0.000 0.478 126 G N 1.959 110.782 108.800 0.038 0.000 2.168 126 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 126 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 126 G C 0.991 175.903 174.900 0.018 0.000 0.977 126 G CA 0.520 45.629 45.100 0.016 0.000 0.659 126 G HN 0.508 nan 8.290 nan 0.000 0.533 127 L N 0.701 121.957 121.223 0.056 0.000 2.046 127 L HA 0.378 4.717 4.340 -0.000 0.000 0.208 127 L C 2.946 179.829 176.870 0.021 0.000 1.077 127 L CA 3.047 57.935 54.840 0.080 0.000 0.747 127 L CB -0.848 41.298 42.059 0.145 0.000 0.896 127 L HN 0.664 nan 8.230 nan 0.000 0.432 128 A N -0.683 122.134 122.820 -0.004 0.000 1.908 128 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 128 A C 2.124 179.677 177.584 -0.051 0.000 1.181 128 A CA 1.935 53.954 52.037 -0.030 0.000 0.627 128 A CB -0.636 18.343 19.000 -0.035 0.000 0.818 128 A HN 0.539 nan 8.150 nan 0.000 0.445 129 E N -0.304 119.862 120.200 -0.057 0.000 2.072 129 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 129 E C 2.256 178.765 176.600 -0.151 0.000 0.985 129 E CA 1.077 57.428 56.400 -0.082 0.000 0.801 129 E CB -0.204 29.455 29.700 -0.067 0.000 0.750 129 E HN 0.562 nan 8.360 nan 0.000 0.452 130 R N -0.119 120.267 120.500 -0.190 0.000 2.073 130 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 130 R C 2.394 178.371 176.300 -0.538 0.000 1.134 130 R CA 1.415 57.245 56.100 -0.449 0.000 0.952 130 R CB -0.783 29.309 30.300 -0.346 0.000 0.850 130 R HN 0.268 nan 8.270 nan 0.000 0.433 131 C N 0.890 120.091 119.300 -0.165 0.000 2.413 131 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 131 C C 2.647 177.648 174.990 0.018 0.000 1.248 131 C CA 0.902 59.923 59.018 0.006 0.000 1.742 131 C CB -0.846 26.918 27.740 0.039 0.000 2.017 131 C HN 0.528 nan 8.230 nan 0.000 0.481 132 Q N 0.493 120.270 119.800 -0.039 0.000 2.084 132 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 132 Q C 2.328 178.363 176.000 0.058 0.000 0.978 132 Q CA 1.602 57.406 55.803 0.001 0.000 0.844 132 Q CB -0.245 28.471 28.738 -0.038 0.000 0.898 132 Q HN 0.670 nan 8.270 nan 0.000 0.426 133 K N -0.088 120.292 120.400 -0.034 0.000 2.097 133 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 133 K C 1.666 178.389 176.600 0.204 0.000 1.050 133 K CA 1.198 57.508 56.287 0.038 0.000 0.938 133 K CB 0.018 32.468 32.500 -0.083 0.000 0.718 133 K HN 0.156 nan 8.250 nan 0.000 0.442 134 Y N -0.442 119.958 120.300 0.166 0.000 2.220 134 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 134 Y C 2.248 178.170 175.900 0.038 0.000 1.129 134 Y CA 0.703 58.855 58.100 0.087 0.000 1.161 134 Y CB -1.228 37.263 38.460 0.052 0.000 0.997 134 Y HN 0.163 nan 8.280 nan 0.000 0.522 135 Y N 1.568 121.941 120.300 0.122 0.000 2.114 135 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 135 Y C 2.072 177.985 175.900 0.022 0.000 1.165 135 Y CA 1.945 60.072 58.100 0.045 0.000 1.148 135 Y CB -0.457 38.018 38.460 0.026 0.000 0.972 135 Y HN 0.055 nan 8.280 nan 0.000 0.504 136 N N 0.288 119.124 118.700 0.226 0.000 2.205 136 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 136 N C 1.644 177.162 175.510 0.013 0.000 1.015 136 N CA 1.353 54.480 53.050 0.128 0.000 0.862 136 N CB -0.602 37.974 38.487 0.148 0.000 0.986 136 N HN 0.509 nan 8.380 nan 0.000 0.429 137 A N -0.680 122.138 122.820 -0.004 0.000 2.251 137 A HA 0.443 4.763 4.320 -0.000 0.000 0.209 137 A C 1.516 178.968 177.584 -0.221 0.000 1.187 137 A CA 0.960 52.915 52.037 -0.137 0.000 0.823 137 A CB -0.058 18.730 19.000 -0.352 0.000 0.846 137 A HN 0.341 nan 8.150 nan 0.000 0.486 138 G N -2.298 106.365 108.800 -0.230 0.000 2.229 138 G HA2 0.184 4.144 3.960 -0.000 0.000 0.189 138 G HA3 0.184 4.144 3.960 -0.000 0.000 0.189 138 G C 0.422 175.160 174.900 -0.271 0.000 1.000 138 G CA -0.006 44.932 45.100 -0.271 0.000 0.663 138 G HN 1.429 nan 8.290 nan 0.000 0.493 139 A N 0.211 122.892 122.820 -0.231 0.000 2.462 139 A HA 0.697 5.017 4.320 -0.000 0.000 0.243 139 A C 1.284 178.781 177.584 -0.144 0.000 1.076 139 A CA 0.581 52.498 52.037 -0.200 0.000 0.773 139 A CB 0.320 19.227 19.000 -0.155 0.000 1.010 139 A HN 0.270 nan 8.150 nan 0.000 0.493 140 R N 0.360 120.819 120.500 -0.069 0.000 2.544 140 R HA 0.205 4.545 4.340 -0.000 0.000 0.303 140 R C -0.777 175.670 176.300 0.245 0.000 0.939 140 R CA 0.363 56.511 56.100 0.081 0.000 1.102 140 R CB -0.003 30.331 30.300 0.057 0.000 1.440 140 R HN 0.790 nan 8.270 nan 0.000 0.532 141 F N -1.521 118.450 119.950 0.035 0.000 2.643 141 F HA 0.887 5.414 4.527 -0.000 0.000 0.314 141 F C -1.205 174.645 175.800 0.082 0.000 1.096 141 F CA -1.630 56.404 58.000 0.056 0.000 0.953 141 F CB 1.222 40.247 39.000 0.042 0.000 1.345 141 F HN -0.146 nan 8.300 nan 0.000 0.468 142 A N 1.795 124.757 122.820 0.236 0.000 2.430 142 A HA 0.803 5.123 4.320 -0.000 0.000 0.300 142 A C -1.532 176.267 177.584 0.359 0.000 1.124 142 A CA -0.934 51.230 52.037 0.211 0.000 0.766 142 A CB 2.066 21.260 19.000 0.324 0.000 1.328 142 A HN 0.827 nan 8.150 nan 0.000 0.424 143 K N 0.984 121.563 120.400 0.298 0.000 2.468 143 K HA 0.405 4.725 4.320 -0.000 0.000 0.252 143 K C -2.265 174.435 176.600 0.166 0.000 0.932 143 K CA -0.358 56.086 56.287 0.262 0.000 0.794 143 K CB 1.870 34.469 32.500 0.165 0.000 1.241 143 K HN 0.798 nan 8.250 nan 0.000 0.428 144 W N 5.924 127.056 121.300 -0.280 0.000 3.132 144 W HA 0.345 5.005 4.660 -0.000 0.000 0.337 144 W C -1.656 174.674 176.519 -0.315 0.000 1.082 144 W CA -0.569 56.457 57.345 -0.531 0.000 1.242 144 W CB 1.293 29.841 29.460 -1.520 0.000 1.354 144 W HN 0.673 nan 8.180 nan 0.000 0.461 145 R N 4.310 124.697 120.500 -0.189 0.000 2.295 145 R HA 0.684 5.024 4.340 -0.000 0.000 0.324 145 R C -0.729 175.500 176.300 -0.119 0.000 0.968 145 R CA -0.133 55.913 56.100 -0.090 0.000 0.837 145 R CB 1.215 31.466 30.300 -0.081 0.000 1.133 145 R HN 0.443 nan 8.270 nan 0.000 0.450 146 A N 3.725 126.560 122.820 0.026 0.000 2.312 146 A HA 0.629 4.949 4.320 -0.000 0.000 0.328 146 A C -0.964 176.628 177.584 0.013 0.000 1.158 146 A CA -0.628 51.430 52.037 0.035 0.000 0.821 146 A CB 1.705 20.767 19.000 0.105 0.000 1.170 146 A HN 0.492 nan 8.150 nan 0.000 0.490 147 V N 2.299 122.215 119.914 0.004 0.000 2.588 147 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 147 V C -0.849 175.250 176.094 0.007 0.000 1.042 147 V CA -0.284 62.018 62.300 0.003 0.000 0.877 147 V CB 1.251 33.069 31.823 -0.008 0.000 0.996 147 V HN 0.764 nan 8.190 nan 0.000 0.425 148 L N 2.970 124.197 121.223 0.007 0.000 2.354 148 L HA 0.770 5.109 4.340 -0.000 0.000 0.264 148 L C 0.063 176.930 176.870 -0.004 0.000 1.008 148 L CA -0.136 54.705 54.840 0.001 0.000 0.819 148 L CB 2.322 44.381 42.059 -0.001 0.000 1.339 148 L HN 0.573 nan 8.230 nan 0.000 0.420 149 S N 1.046 116.740 115.700 -0.011 0.000 2.536 149 S HA 0.734 5.204 4.470 -0.000 0.000 0.298 149 S C -0.616 173.956 174.600 -0.048 0.000 1.083 149 S CA -0.485 57.706 58.200 -0.016 0.000 0.995 149 S CB 1.516 64.715 63.200 -0.001 0.000 1.058 149 S HN 0.351 nan 8.310 nan 0.000 0.488 150 I N 2.370 122.887 120.570 -0.089 0.000 2.377 150 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 150 I C -0.722 175.355 176.117 -0.066 0.000 0.987 150 I CA -0.199 61.003 61.300 -0.163 0.000 1.185 150 I CB 1.277 38.980 38.000 -0.494 0.000 1.341 150 I HN 0.457 nan 8.210 nan 0.000 0.455 151 D N 5.462 125.840 120.400 -0.037 0.000 2.452 151 D HA 0.147 4.787 4.640 -0.000 0.000 0.226 151 D C 0.387 176.691 176.300 0.007 0.000 1.366 151 D CA -0.321 53.685 54.000 0.010 0.000 0.986 151 D CB 1.971 42.781 40.800 0.017 0.000 1.420 151 D HN 0.200 nan 8.370 nan 0.000 0.583 152 V N 4.035 123.962 119.914 0.021 0.000 2.261 152 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 152 V C 2.978 179.083 176.094 0.019 0.000 1.047 152 V CA 2.836 65.148 62.300 0.020 0.000 1.015 152 V CB -0.847 30.998 31.823 0.037 0.000 0.642 152 V HN 0.695 nan 8.190 nan 0.000 0.446 153 K N 0.432 120.845 120.400 0.023 0.000 2.032 153 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 153 K C 1.965 178.573 176.600 0.014 0.000 1.048 153 K CA 2.060 58.358 56.287 0.019 0.000 0.927 153 K CB -0.713 31.800 32.500 0.020 0.000 0.712 153 K HN 0.597 nan 8.250 nan 0.000 0.441 154 K N 0.341 120.749 120.400 0.013 0.000 2.476 154 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 154 K C -0.383 176.221 176.600 0.006 0.000 1.025 154 K CA 0.077 56.370 56.287 0.009 0.000 1.138 154 K CB 0.248 32.754 32.500 0.009 0.000 0.860 154 K HN 0.399 nan 8.250 nan 0.000 0.515 155 N N 2.251 120.955 118.700 0.005 0.000 2.727 155 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 155 N C -1.117 174.392 175.510 -0.002 0.000 1.048 155 N CA 1.194 54.245 53.050 0.002 0.000 0.714 155 N CB -0.943 37.547 38.487 0.005 0.000 0.959 155 N HN 0.367 nan 8.380 nan 0.000 0.544 156 K N 0.759 121.155 120.400 -0.007 0.000 2.138 156 K HA 0.411 4.731 4.320 -0.000 0.000 0.263 156 K C -2.310 174.272 176.600 -0.030 0.000 0.965 156 K CA -1.536 54.743 56.287 -0.013 0.000 0.868 156 K CB 1.691 34.185 32.500 -0.010 0.000 1.083 156 K HN -0.042 nan 8.250 nan 0.000 0.443 157 P HA -0.001 nan 4.420 nan 0.000 0.281 157 P C -0.327 176.969 177.300 -0.006 0.000 1.252 157 P CA -0.343 62.748 63.100 -0.015 0.000 0.778 157 P CB 1.065 32.756 31.700 -0.015 0.000 0.895 158 S N 2.765 118.464 115.700 -0.001 0.000 2.589 158 S HA 0.067 4.537 4.470 -0.000 0.000 0.265 158 S C 1.320 175.924 174.600 0.006 0.000 1.342 158 S CA -0.301 57.901 58.200 0.003 0.000 1.005 158 S CB -0.024 63.178 63.200 0.004 0.000 0.909 158 S HN 0.314 nan 8.310 nan 0.000 0.555 159 N N 0.358 119.063 118.700 0.007 0.000 2.137 159 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 159 N C 1.452 176.969 175.510 0.012 0.000 1.017 159 N CA 1.211 54.268 53.050 0.010 0.000 0.859 159 N CB -0.919 37.574 38.487 0.010 0.000 1.002 159 N HN 0.640 nan 8.380 nan 0.000 0.428 160 L N 0.606 121.835 121.223 0.009 0.000 2.072 160 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 160 L C 2.355 179.233 176.870 0.014 0.000 1.079 160 L CA 1.482 56.328 54.840 0.009 0.000 0.752 160 L CB -1.170 40.893 42.059 0.006 0.000 0.906 160 L HN 0.097 nan 8.230 nan 0.000 0.436 161 S N -0.446 115.262 115.700 0.013 0.000 2.365 161 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 161 S C 2.074 176.687 174.600 0.022 0.000 1.039 161 S CA 1.971 60.181 58.200 0.016 0.000 1.033 161 S CB -0.508 62.698 63.200 0.010 0.000 0.887 161 S HN 0.504 nan 8.310 nan 0.000 0.447 162 I N 0.850 121.431 120.570 0.018 0.000 2.252 162 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 162 I C 2.368 178.503 176.117 0.030 0.000 1.102 162 I CA 1.024 62.337 61.300 0.021 0.000 1.385 162 I CB -0.343 37.667 38.000 0.017 0.000 1.064 162 I HN 0.309 nan 8.210 nan 0.000 0.414 163 L N 0.423 121.665 121.223 0.032 0.000 2.017 163 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 163 L C 2.667 179.576 176.870 0.066 0.000 1.073 163 L CA 1.536 56.403 54.840 0.045 0.000 0.745 163 L CB -0.489 41.587 42.059 0.028 0.000 0.894 163 L HN 0.253 nan 8.230 nan 0.000 0.432 164 E N -0.184 120.047 120.200 0.051 0.000 2.077 164 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 164 E C 1.953 178.609 176.600 0.094 0.000 0.989 164 E CA 2.103 58.545 56.400 0.070 0.000 0.800 164 E CB -0.276 29.454 29.700 0.050 0.000 0.746 164 E HN 0.271 nan 8.360 nan 0.000 0.452 165 T N 0.400 114.995 114.554 0.067 0.000 2.652 165 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 165 T C 1.818 176.538 174.700 0.034 0.000 1.039 165 T CA 2.032 64.169 62.100 0.061 0.000 1.153 165 T CB -0.727 68.165 68.868 0.040 0.000 0.863 165 T HN 0.394 nan 8.240 nan 0.000 0.428 166 A N 1.373 124.204 122.820 0.019 0.000 1.877 166 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 166 A C 2.194 179.734 177.584 -0.075 0.000 1.186 166 A CA 1.925 53.943 52.037 -0.031 0.000 0.620 166 A CB -1.055 17.943 19.000 -0.003 0.000 0.822 166 A HN 0.689 nan 8.150 nan 0.000 0.443 167 H N -0.236 118.785 119.070 -0.081 0.000 2.353 167 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 167 H C 1.941 177.153 175.328 -0.194 0.000 1.090 167 H CA 2.115 58.091 56.048 -0.120 0.000 1.327 167 H CB -0.172 29.587 29.762 -0.004 0.000 1.383 167 H HN 0.422 nan 8.280 nan 0.000 0.508 168 T N 1.460 116.014 114.554 -0.001 0.000 2.857 168 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 168 T C 2.483 177.031 174.700 -0.254 0.000 1.048 168 T CA 0.691 62.772 62.100 -0.033 0.000 1.139 168 T CB -0.159 68.823 68.868 0.190 0.000 0.874 168 T HN 0.194 nan 8.240 nan 0.000 0.455 169 L N 0.831 121.938 121.223 -0.193 0.000 2.042 169 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 169 L C 2.979 179.675 176.870 -0.291 0.000 1.076 169 L CA 1.344 56.045 54.840 -0.233 0.000 0.749 169 L CB -0.571 41.419 42.059 -0.115 0.000 0.893 169 L HN 0.258 nan 8.230 nan 0.000 0.432 170 A N -0.546 122.013 122.820 -0.435 0.000 1.898 170 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 170 A C 2.365 179.593 177.584 -0.592 0.000 1.181 170 A CA 1.020 52.715 52.037 -0.570 0.000 0.620 170 A CB -0.336 18.140 19.000 -0.873 0.000 0.819 170 A HN 0.234 nan 8.150 nan 0.000 0.442 171 R N -1.218 118.893 120.500 -0.648 0.000 2.073 171 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 171 R C 2.144 178.239 176.300 -0.341 0.000 1.134 171 R CA 1.878 57.743 56.100 -0.391 0.000 0.952 171 R CB -1.187 28.925 30.300 -0.314 0.000 0.850 171 R HN 0.796 nan 8.270 nan 0.000 0.433 172 Y N 1.122 121.050 120.300 -0.619 0.000 2.128 172 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 172 Y C 2.218 177.866 175.900 -0.420 0.000 1.154 172 Y CA 1.464 59.133 58.100 -0.718 0.000 1.149 172 Y CB -0.533 37.046 38.460 -1.469 0.000 0.976 172 Y HN 0.045 nan 8.280 nan 0.000 0.505 173 A N 1.242 123.582 122.820 -0.800 0.000 1.902 173 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 173 A C 2.484 179.798 177.584 -0.449 0.000 1.181 173 A CA 2.058 53.643 52.037 -0.753 0.000 0.623 173 A CB -1.575 17.171 19.000 -0.423 0.000 0.818 173 A HN 0.725 nan 8.150 nan 0.000 0.443 174 A N -0.013 122.618 122.820 -0.315 0.000 1.877 174 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 174 A C 2.127 179.603 177.584 -0.180 0.000 1.186 174 A CA 1.575 53.498 52.037 -0.189 0.000 0.620 174 A CB -0.627 18.313 19.000 -0.100 0.000 0.822 174 A HN 0.501 nan 8.150 nan 0.000 0.443 175 I N -0.647 119.803 120.570 -0.201 0.000 2.179 175 I HA -0.319 3.850 4.170 -0.000 0.000 0.242 175 I C 2.548 178.573 176.117 -0.154 0.000 1.088 175 I CA 1.105 62.317 61.300 -0.147 0.000 1.357 175 I CB -0.555 37.379 38.000 -0.111 0.000 1.051 175 I HN 0.380 nan 8.210 nan 0.000 0.409 176 C N 0.365 119.522 119.300 -0.238 0.000 2.398 176 C HA -0.208 4.252 4.460 -0.000 0.000 0.276 176 C C 2.874 177.785 174.990 -0.131 0.000 1.222 176 C CA 1.040 59.948 59.018 -0.185 0.000 1.746 176 C CB -1.148 26.402 27.740 -0.315 0.000 2.039 176 C HN 0.524 nan 8.230 nan 0.000 0.470 177 Q N 0.044 119.750 119.800 -0.156 0.000 2.119 177 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 177 Q C 2.206 178.150 176.000 -0.095 0.000 0.972 177 Q CA 1.293 57.031 55.803 -0.108 0.000 0.847 177 Q CB -0.326 28.346 28.738 -0.109 0.000 0.903 177 Q HN 0.739 nan 8.270 nan 0.000 0.433 178 E N 0.658 120.798 120.200 -0.101 0.000 2.267 178 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 178 E C 0.636 177.172 176.600 -0.107 0.000 0.998 178 E CA 0.753 57.098 56.400 -0.092 0.000 0.830 178 E CB 0.224 29.873 29.700 -0.084 0.000 0.751 178 E HN 0.286 nan 8.360 nan 0.000 0.491 179 N N -1.041 117.592 118.700 -0.111 0.000 2.291 179 N HA 0.107 4.847 4.740 -0.000 0.000 0.244 179 N C 0.260 175.658 175.510 -0.187 0.000 1.216 179 N CA 0.633 53.600 53.050 -0.137 0.000 0.879 179 N CB 1.658 40.092 38.487 -0.089 0.000 1.167 179 N HN 0.265 nan 8.380 nan 0.000 0.515 180 G N 0.904 109.603 108.800 -0.167 0.000 2.175 180 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 180 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 180 G C -0.147 174.814 174.900 0.101 0.000 0.982 180 G CA -0.178 44.821 45.100 -0.168 0.000 0.641 180 G HN 0.233 nan 8.290 nan 0.000 0.527 181 L N 1.021 122.292 121.223 0.080 0.000 2.329 181 L HA 0.623 4.963 4.340 -0.000 0.000 0.279 181 L C 0.656 177.570 176.870 0.074 0.000 1.014 181 L CA -1.344 53.576 54.840 0.134 0.000 0.814 181 L CB 2.085 44.227 42.059 0.139 0.000 1.257 181 L HN -0.104 nan 8.230 nan 0.000 0.424 182 V N 4.792 124.784 119.914 0.130 0.000 2.446 182 V HA 0.133 4.253 4.120 -0.000 0.000 0.276 182 V C -1.856 174.303 176.094 0.108 0.000 1.030 182 V CA -1.046 61.311 62.300 0.096 0.000 1.033 182 V CB 0.615 32.509 31.823 0.119 0.000 0.993 182 V HN 0.579 nan 8.190 nan 0.000 0.477 183 P HA 0.351 nan 4.420 nan 0.000 0.286 183 P C -0.521 176.844 177.300 0.108 0.000 1.269 183 P CA -0.323 62.758 63.100 -0.031 0.000 0.787 183 P CB 0.992 32.427 31.700 -0.442 0.000 0.920 184 I N 3.681 124.415 120.570 0.273 0.000 2.322 184 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 184 I C 0.359 176.642 176.117 0.277 0.000 1.060 184 I CA -0.731 60.696 61.300 0.213 0.000 1.309 184 I CB 0.970 39.104 38.000 0.224 0.000 1.415 184 I HN 0.012 nan 8.210 nan 0.000 0.492 185 V N 6.830 126.833 119.914 0.149 0.000 2.368 185 V HA 0.149 4.269 4.120 -0.000 0.000 0.266 185 V C 0.366 176.488 176.094 0.047 0.000 1.045 185 V CA -0.325 62.045 62.300 0.116 0.000 0.899 185 V CB 0.976 32.768 31.823 -0.052 0.000 1.006 185 V HN 0.721 nan 8.190 nan 0.000 0.470 186 E N 8.051 128.295 120.200 0.074 0.000 2.256 186 E HA 0.367 4.717 4.350 -0.000 0.000 0.243 186 E C -2.657 173.972 176.600 0.047 0.000 0.925 186 E CA -1.942 54.490 56.400 0.055 0.000 0.748 186 E CB 1.717 31.461 29.700 0.073 0.000 1.206 186 E HN 0.450 nan 8.360 nan 0.000 0.428 187 P HA 0.183 nan 4.420 nan 0.000 0.253 187 P C -0.924 176.394 177.300 0.029 0.000 1.667 187 P CA -0.336 62.778 63.100 0.022 0.000 1.118 187 P CB 0.465 32.163 31.700 -0.002 0.000 1.595 188 E N 4.025 124.245 120.200 0.034 0.000 2.129 188 E HA 0.194 4.544 4.350 -0.000 0.000 0.283 188 E C -0.466 176.151 176.600 0.029 0.000 1.080 188 E CA -0.564 55.859 56.400 0.039 0.000 0.867 188 E CB 0.215 29.940 29.700 0.041 0.000 1.056 188 E HN 0.391 nan 8.360 nan 0.000 0.404 189 I N 6.468 127.056 120.570 0.030 0.000 2.322 189 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 189 I C 0.295 176.431 176.117 0.030 0.000 1.060 189 I CA -0.387 60.922 61.300 0.016 0.000 1.309 189 I CB 0.483 38.485 38.000 0.002 0.000 1.415 189 I HN 0.446 nan 8.210 nan 0.000 0.492 190 L N 5.559 126.799 121.223 0.029 0.000 2.485 190 L HA 0.083 4.423 4.340 -0.000 0.000 0.275 190 L C 1.507 178.432 176.870 0.091 0.000 1.207 190 L CA 0.020 54.889 54.840 0.048 0.000 0.855 190 L CB 0.700 42.782 42.059 0.039 0.000 1.114 190 L HN 0.735 nan 8.230 nan 0.000 0.485 191 A N 1.242 124.124 122.820 0.104 0.000 2.238 191 A HA 0.003 4.323 4.320 -0.000 0.000 0.208 191 A C 0.387 178.065 177.584 0.157 0.000 1.177 191 A CA -0.196 51.935 52.037 0.157 0.000 0.804 191 A CB -0.565 18.479 19.000 0.074 0.000 0.823 191 A HN 0.769 nan 8.150 nan 0.000 0.482 192 D N 0.490 120.965 120.400 0.125 0.000 2.548 192 D HA 0.388 5.028 4.640 -0.000 0.000 0.231 192 D C 0.976 177.369 176.300 0.154 0.000 1.142 192 D CA 1.983 56.041 54.000 0.097 0.000 0.866 192 D CB 0.219 41.061 40.800 0.070 0.000 1.190 192 D HN 0.712 nan 8.370 nan 0.000 0.469 193 G N 2.044 110.886 108.800 0.070 0.000 2.549 193 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.404 193 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.404 193 G C -0.351 174.519 174.900 -0.049 0.000 1.292 193 G CA 0.019 45.166 45.100 0.078 0.000 0.935 193 G HN 0.593 nan 8.290 nan 0.000 0.512 194 D N -0.985 119.398 120.400 -0.027 0.000 2.501 194 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 194 D C 0.960 177.196 176.300 -0.108 0.000 1.202 194 D CA 0.377 54.320 54.000 -0.096 0.000 0.829 194 D CB -0.745 40.040 40.800 -0.025 0.000 1.023 194 D HN 0.948 nan 8.370 nan 0.000 0.499 195 H N 0.136 119.216 119.070 0.017 0.000 2.757 195 H HA 0.299 4.855 4.556 -0.000 0.000 0.370 195 H C 0.292 175.636 175.328 0.026 0.000 1.172 195 H CA -0.175 55.886 56.048 0.021 0.000 1.426 195 H CB 0.426 30.200 29.762 0.020 0.000 1.438 195 H HN 0.043 nan 8.280 nan 0.000 0.612 196 S N 1.234 117.019 115.700 0.141 0.000 2.632 196 S HA 0.088 4.558 4.470 -0.000 0.000 0.267 196 S C 1.473 176.165 174.600 0.153 0.000 1.276 196 S CA -0.605 57.655 58.200 0.101 0.000 0.998 196 S CB 0.871 64.136 63.200 0.110 0.000 0.953 196 S HN 0.764 nan 8.310 nan 0.000 0.547 197 I N 1.053 121.686 120.570 0.105 0.000 2.454 197 I HA -0.108 4.062 4.170 -0.000 0.000 0.254 197 I C 2.791 178.964 176.117 0.094 0.000 1.156 197 I CA 2.083 63.433 61.300 0.084 0.000 1.433 197 I CB -0.830 37.190 38.000 0.033 0.000 1.082 197 I HN 0.970 nan 8.210 nan 0.000 0.432 198 E N -0.034 120.253 120.200 0.145 0.000 2.107 198 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 198 E C 2.078 178.743 176.600 0.109 0.000 0.982 198 E CA 1.578 58.072 56.400 0.158 0.000 0.809 198 E CB -1.133 28.700 29.700 0.222 0.000 0.756 198 E HN 0.437 nan 8.360 nan 0.000 0.459 199 V N 0.121 120.105 119.914 0.116 0.000 2.358 199 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 199 V C 2.712 178.826 176.094 0.032 0.000 1.047 199 V CA 1.705 64.051 62.300 0.076 0.000 1.035 199 V CB -0.538 31.339 31.823 0.090 0.000 0.658 199 V HN 0.847 nan 8.190 nan 0.000 0.452 200 C N 0.432 119.779 119.300 0.080 0.000 2.413 200 C HA -0.136 4.324 4.460 -0.000 0.000 0.276 200 C C 3.090 178.085 174.990 0.008 0.000 1.248 200 C CA 0.915 59.950 59.018 0.030 0.000 1.742 200 C CB -1.238 26.566 27.740 0.106 0.000 2.017 200 C HN 0.587 nan 8.230 nan 0.000 0.481 201 A N -0.045 122.784 122.820 0.014 0.000 1.883 201 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 201 A C 2.315 179.900 177.584 0.002 0.000 1.186 201 A CA 2.016 54.049 52.037 -0.006 0.000 0.624 201 A CB -0.847 18.145 19.000 -0.013 0.000 0.822 201 A HN 0.731 nan 8.150 nan 0.000 0.444 202 E N 0.116 120.327 120.200 0.017 0.000 2.047 202 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 202 E C 2.125 178.728 176.600 0.004 0.000 0.987 202 E CA 1.593 58.003 56.400 0.017 0.000 0.799 202 E CB -0.249 29.468 29.700 0.028 0.000 0.752 202 E HN 0.315 nan 8.360 nan 0.000 0.449 203 V N 0.902 120.811 119.914 -0.009 0.000 2.343 203 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 203 V C 2.517 178.606 176.094 -0.010 0.000 1.051 203 V CA 2.126 64.413 62.300 -0.020 0.000 1.036 203 V CB -0.873 30.916 31.823 -0.056 0.000 0.654 203 V HN 0.289 nan 8.190 nan 0.000 0.451 204 T N -0.337 114.212 114.554 -0.008 0.000 2.708 204 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 204 T C 1.820 176.526 174.700 0.010 0.000 1.037 204 T CA 1.820 63.922 62.100 0.004 0.000 1.146 204 T CB -0.240 68.632 68.868 0.005 0.000 0.865 204 T HN 0.598 nan 8.240 nan 0.000 0.435 205 E N 0.654 120.856 120.200 0.004 0.000 2.077 205 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 205 E C 2.621 179.234 176.600 0.021 0.000 0.989 205 E CA 0.800 57.204 56.400 0.007 0.000 0.800 205 E CB -0.083 29.616 29.700 -0.001 0.000 0.746 205 E HN 0.358 nan 8.360 nan 0.000 0.452 206 R N 0.373 120.884 120.500 0.018 0.000 2.083 206 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 206 R C 2.452 178.770 176.300 0.030 0.000 1.137 206 R CA 1.248 57.362 56.100 0.023 0.000 0.951 206 R CB -0.421 29.889 30.300 0.016 0.000 0.851 206 R HN 0.079 nan 8.270 nan 0.000 0.434 207 V N 1.570 121.498 119.914 0.025 0.000 2.295 207 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 207 V C 2.333 178.454 176.094 0.046 0.000 1.049 207 V CA 1.650 63.965 62.300 0.026 0.000 1.024 207 V CB -0.396 31.436 31.823 0.015 0.000 0.648 207 V HN 0.292 nan 8.190 nan 0.000 0.447 208 L N -0.058 121.207 121.223 0.070 0.000 2.141 208 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 208 L C 2.713 179.708 176.870 0.208 0.000 1.094 208 L CA 1.350 56.281 54.840 0.152 0.000 0.763 208 L CB -0.788 41.363 42.059 0.154 0.000 0.908 208 L HN 0.364 nan 8.230 nan 0.000 0.437 209 A N 0.239 123.132 122.820 0.121 0.000 1.902 209 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 209 A C 2.557 180.207 177.584 0.111 0.000 1.181 209 A CA 1.772 53.877 52.037 0.114 0.000 0.623 209 A CB -0.676 18.362 19.000 0.064 0.000 0.818 209 A HN 0.391 nan 8.150 nan 0.000 0.443 210 A N -0.654 122.210 122.820 0.072 0.000 1.902 210 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 210 A C 2.251 179.850 177.584 0.025 0.000 1.181 210 A CA 1.802 53.868 52.037 0.049 0.000 0.623 210 A CB -0.966 18.054 19.000 0.034 0.000 0.818 210 A HN 0.381 nan 8.150 nan 0.000 0.443 211 V N -1.378 118.533 119.914 -0.005 0.000 2.295 211 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 211 V C 2.312 178.273 176.094 -0.222 0.000 1.049 211 V CA 2.147 64.365 62.300 -0.138 0.000 1.024 211 V CB -0.880 30.817 31.823 -0.209 0.000 0.648 211 V HN 0.575 nan 8.190 nan 0.000 0.447 212 F N 0.285 120.221 119.950 -0.024 0.000 2.259 212 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 212 F C 2.322 178.120 175.800 -0.003 0.000 1.088 212 F CA 1.662 59.649 58.000 -0.021 0.000 1.358 212 F CB -0.363 38.622 39.000 -0.024 0.000 1.040 212 F HN 0.062 nan 8.300 nan 0.000 0.505 213 K N 1.099 121.583 120.400 0.139 0.000 2.026 213 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 213 K C 2.094 178.735 176.600 0.069 0.000 1.048 213 K CA 1.565 57.909 56.287 0.095 0.000 0.929 213 K CB -0.777 31.770 32.500 0.079 0.000 0.713 213 K HN 0.102 nan 8.250 nan 0.000 0.439 214 A N 0.757 123.598 122.820 0.036 0.000 1.902 214 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 214 A C 2.250 179.850 177.584 0.027 0.000 1.181 214 A CA 1.635 53.697 52.037 0.042 0.000 0.623 214 A CB -0.716 18.257 19.000 -0.046 0.000 0.818 214 A HN 0.332 nan 8.150 nan 0.000 0.443 215 L N -0.219 120.960 121.223 -0.074 0.000 2.083 215 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 215 L C 2.634 179.516 176.870 0.021 0.000 1.083 215 L CA 1.512 56.302 54.840 -0.084 0.000 0.752 215 L CB -0.682 41.272 42.059 -0.176 0.000 0.899 215 L HN 0.547 nan 8.230 nan 0.000 0.433 216 N N 0.300 119.034 118.700 0.056 0.000 2.080 216 N HA -0.203 4.537 4.740 -0.000 0.000 0.189 216 N C 1.379 176.920 175.510 0.051 0.000 1.036 216 N CA 1.738 54.825 53.050 0.061 0.000 0.846 216 N CB -0.024 38.506 38.487 0.072 0.000 1.015 216 N HN 0.270 nan 8.380 nan 0.000 0.423 217 D N -0.111 120.331 120.400 0.071 0.000 2.149 217 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 217 D C 1.107 177.377 176.300 -0.049 0.000 0.990 217 D CA 1.259 55.278 54.000 0.031 0.000 0.839 217 D CB -0.529 40.312 40.800 0.068 0.000 0.948 217 D HN 0.496 nan 8.370 nan 0.000 0.460 218 H N 0.452 119.483 119.070 -0.065 0.000 2.539 218 H HA 0.157 4.713 4.556 -0.000 0.000 0.267 218 H C 0.187 175.468 175.328 -0.079 0.000 0.982 218 H CA 0.061 56.055 56.048 -0.090 0.000 1.146 218 H CB 0.238 29.914 29.762 -0.144 0.000 1.382 218 H HN -0.087 nan 8.280 nan 0.000 0.577 219 K N -0.419 119.996 120.400 0.025 0.000 3.125 219 K HA -0.134 4.186 4.320 -0.000 0.000 0.268 219 K C -0.678 175.916 176.600 -0.010 0.000 1.078 219 K CA 0.267 56.553 56.287 -0.001 0.000 0.775 219 K CB -2.456 30.032 32.500 -0.021 0.000 1.253 219 K HN 0.113 nan 8.250 nan 0.000 0.486 220 V N 1.345 121.252 119.914 -0.012 0.000 2.555 220 V HA 0.081 4.201 4.120 -0.000 0.000 0.286 220 V C 0.903 176.984 176.094 -0.022 0.000 1.044 220 V CA -0.584 61.688 62.300 -0.047 0.000 1.026 220 V CB 1.122 32.891 31.823 -0.091 0.000 0.981 220 V HN 0.325 nan 8.190 nan 0.000 0.480 221 L N 6.114 127.320 121.223 -0.027 0.000 2.342 221 L HA 0.247 4.587 4.340 -0.000 0.000 0.285 221 L C 1.012 177.886 176.870 0.007 0.000 1.095 221 L CA 0.586 55.422 54.840 -0.006 0.000 0.843 221 L CB 0.144 42.196 42.059 -0.012 0.000 1.201 221 L HN 0.600 nan 8.230 nan 0.000 0.445 222 L N 2.675 123.922 121.223 0.040 0.000 2.131 222 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 222 L C 1.778 178.681 176.870 0.056 0.000 1.092 222 L CA 1.038 55.921 54.840 0.072 0.000 0.759 222 L CB -0.330 41.807 42.059 0.130 0.000 0.903 222 L HN 0.660 nan 8.230 nan 0.000 0.435 223 E N 0.243 120.469 120.200 0.043 0.000 2.267 223 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 223 E C 1.632 178.246 176.600 0.025 0.000 0.998 223 E CA 1.098 57.520 56.400 0.036 0.000 0.830 223 E CB -0.191 29.526 29.700 0.028 0.000 0.751 223 E HN 0.435 nan 8.360 nan 0.000 0.491 224 G N -0.912 107.897 108.800 0.014 0.000 3.936 224 G HA2 0.563 4.523 3.960 -0.000 0.000 0.296 224 G HA3 0.563 4.523 3.960 -0.000 0.000 0.296 224 G C -0.274 174.622 174.900 -0.006 0.000 1.121 224 G CA 0.270 45.373 45.100 0.006 0.000 0.899 224 G HN 0.255 nan 8.290 nan 0.000 0.542 225 A N -0.155 122.663 122.820 -0.003 0.000 2.564 225 A HA 0.934 5.254 4.320 -0.000 0.000 0.288 225 A C -1.418 176.158 177.584 -0.013 0.000 1.164 225 A CA -0.618 51.409 52.037 -0.015 0.000 0.712 225 A CB 1.463 20.444 19.000 -0.032 0.000 1.303 225 A HN 0.266 nan 8.150 nan 0.000 0.418 226 L N -0.201 121.008 121.223 -0.023 0.000 2.376 226 L HA 0.654 4.994 4.340 -0.000 0.000 0.258 226 L C -1.289 175.552 176.870 -0.048 0.000 1.013 226 L CA -0.789 54.020 54.840 -0.051 0.000 0.822 226 L CB 2.103 44.109 42.059 -0.089 0.000 1.388 226 L HN 0.666 nan 8.230 nan 0.000 0.413 227 L N 1.968 123.137 121.223 -0.091 0.000 2.334 227 L HA 0.519 4.859 4.340 -0.000 0.000 0.276 227 L C -0.566 176.219 176.870 -0.141 0.000 1.014 227 L CA -0.120 54.662 54.840 -0.096 0.000 0.815 227 L CB 1.470 43.477 42.059 -0.086 0.000 1.268 227 L HN 0.571 nan 8.230 nan 0.000 0.428 228 K N 6.454 126.806 120.400 -0.080 0.000 2.592 228 K HA 0.525 4.845 4.320 -0.000 0.000 0.212 228 K C -2.798 173.796 176.600 -0.011 0.000 1.013 228 K CA -1.523 54.731 56.287 -0.056 0.000 1.034 228 K CB 1.074 33.586 32.500 0.021 0.000 1.292 228 K HN 0.386 nan 8.250 nan 0.000 0.521 229 P HA 0.187 nan 4.420 nan 0.000 0.285 229 P C -1.238 176.173 177.300 0.185 0.000 1.280 229 P CA -0.718 62.412 63.100 0.050 0.000 0.862 229 P CB 0.861 32.566 31.700 0.007 0.000 1.153 230 N N 0.621 119.414 118.700 0.156 0.000 2.416 230 N HA 0.117 4.857 4.740 -0.000 0.000 0.246 230 N C 0.398 176.037 175.510 0.215 0.000 1.260 230 N CA -0.277 52.872 53.050 0.166 0.000 0.897 230 N CB -0.108 38.433 38.487 0.090 0.000 1.110 230 N HN 0.311 nan 8.380 nan 0.000 0.439 231 M N 0.548 120.217 119.600 0.116 0.000 2.198 231 M HA 0.112 4.592 4.480 -0.000 0.000 0.315 231 M C -0.349 175.924 176.300 -0.045 0.000 1.134 231 M CA -0.726 54.536 55.300 -0.065 0.000 1.171 231 M CB 0.749 33.191 32.600 -0.265 0.000 1.413 231 M HN 0.325 nan 8.290 nan 0.000 0.467 232 V N 1.615 121.475 119.914 -0.091 0.000 2.408 232 V HA 0.358 4.478 4.120 -0.000 0.000 0.267 232 V C 0.300 176.323 176.094 -0.118 0.000 1.047 232 V CA -0.183 62.073 62.300 -0.074 0.000 0.937 232 V CB 0.226 32.002 31.823 -0.078 0.000 0.999 232 V HN 1.006 nan 8.190 nan 0.000 0.472 233 T N 1.860 116.377 114.554 -0.061 0.000 2.864 233 T HA 0.531 4.881 4.350 -0.000 0.000 0.299 233 T C -0.604 174.098 174.700 0.003 0.000 1.166 233 T CA -0.923 61.134 62.100 -0.072 0.000 1.007 233 T CB 2.065 70.876 68.868 -0.095 0.000 1.219 233 T HN 0.590 nan 8.240 nan 0.000 0.506 234 Q N 1.259 121.046 119.800 -0.023 0.000 2.443 234 Q HA 0.399 4.739 4.340 -0.000 0.000 0.232 234 Q C 0.539 176.436 176.000 -0.172 0.000 1.026 234 Q CA -0.180 55.590 55.803 -0.056 0.000 0.924 234 Q CB -0.097 28.612 28.738 -0.049 0.000 1.256 234 Q HN 1.059 nan 8.270 nan 0.000 0.519 235 G N 0.371 108.847 108.800 -0.541 0.000 2.544 235 G HA2 0.252 4.212 3.960 -0.000 0.000 0.242 235 G HA3 0.252 4.212 3.960 -0.000 0.000 0.242 235 G C 0.885 175.635 174.900 -0.250 0.000 1.247 235 G CA -0.223 44.488 45.100 -0.649 0.000 0.840 235 G HN 0.491 nan 8.290 nan 0.000 0.578 236 V N 0.977 120.810 119.914 -0.135 0.000 2.392 236 V HA -0.136 3.983 4.120 -0.000 0.000 0.249 236 V C 1.867 177.923 176.094 -0.063 0.000 1.059 236 V CA 2.134 64.395 62.300 -0.066 0.000 1.051 236 V CB -0.250 31.556 31.823 -0.028 0.000 0.658 236 V HN 0.643 nan 8.190 nan 0.000 0.455 237 D N -1.326 119.029 120.400 -0.074 0.000 2.342 237 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 237 D C 0.541 176.804 176.300 -0.061 0.000 1.101 237 D CA 0.073 54.043 54.000 -0.051 0.000 0.837 237 D CB -0.182 40.599 40.800 -0.031 0.000 0.938 237 D HN 0.434 nan 8.370 nan 0.000 0.508 238 C N 1.403 120.645 119.300 -0.096 0.000 2.632 238 C HA 0.115 4.575 4.460 -0.000 0.000 0.415 238 C C 1.827 176.793 174.990 -0.041 0.000 1.332 238 C CA -0.316 58.654 59.018 -0.080 0.000 1.874 238 C CB 0.040 27.709 27.740 -0.118 0.000 2.596 238 C HN 0.228 nan 8.230 nan 0.000 0.590 239 K N 2.018 122.404 120.400 -0.022 0.000 2.296 239 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 239 K C 0.473 177.071 176.600 -0.003 0.000 1.048 239 K CA 0.659 56.940 56.287 -0.010 0.000 0.966 239 K CB -0.009 32.488 32.500 -0.004 0.000 0.754 239 K HN 0.746 nan 8.250 nan 0.000 0.466 240 D N 1.872 122.272 120.400 0.000 0.000 2.400 240 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 240 D C 0.087 176.395 176.300 0.013 0.000 1.157 240 D CA 0.586 54.595 54.000 0.014 0.000 0.889 240 D CB 0.582 41.399 40.800 0.028 0.000 1.199 240 D HN -0.191 nan 8.370 nan 0.000 0.436 241 K N 2.084 122.499 120.400 0.025 0.000 2.701 241 K HA 0.275 4.595 4.320 -0.000 0.000 0.212 241 K C -2.385 174.242 176.600 0.046 0.000 1.035 241 K CA -1.376 54.928 56.287 0.029 0.000 1.048 241 K CB 1.291 33.805 32.500 0.023 0.000 1.234 241 K HN 0.321 nan 8.250 nan 0.000 0.540 242 P HA 0.153 nan 4.420 nan 0.000 0.269 242 P C -0.157 177.190 177.300 0.077 0.000 1.215 242 P CA -0.399 62.747 63.100 0.075 0.000 0.780 242 P CB 0.682 32.427 31.700 0.075 0.000 0.898 243 A N 3.700 126.569 122.820 0.083 0.000 2.425 243 A HA 0.290 4.610 4.320 -0.000 0.000 0.242 243 A C -1.223 176.424 177.584 0.105 0.000 1.077 243 A CA -0.924 51.162 52.037 0.082 0.000 0.781 243 A CB -0.820 18.223 19.000 0.071 0.000 1.020 243 A HN 0.393 nan 8.150 nan 0.000 0.494 244 P HA -0.146 nan 4.420 nan 0.000 0.218 244 P C 0.985 178.374 177.300 0.149 0.000 1.148 244 P CA 1.205 64.427 63.100 0.202 0.000 0.822 244 P CB 0.130 31.912 31.700 0.138 0.000 0.784 245 Q N -1.067 118.797 119.800 0.107 0.000 2.181 245 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 245 Q C 2.096 178.167 176.000 0.119 0.000 0.980 245 Q CA 1.962 57.828 55.803 0.105 0.000 0.862 245 Q CB -1.638 27.150 28.738 0.082 0.000 0.905 245 Q HN 0.243 nan 8.270 nan 0.000 0.429 246 T N -0.381 114.230 114.554 0.094 0.000 2.851 246 T HA -0.047 4.303 4.350 -0.000 0.000 0.262 246 T C 1.888 176.595 174.700 0.011 0.000 1.043 246 T CA 0.975 63.118 62.100 0.071 0.000 1.140 246 T CB -0.189 68.718 68.868 0.065 0.000 0.872 246 T HN 0.033 nan 8.240 nan 0.000 0.446 247 V N 1.666 121.559 119.914 -0.035 0.000 2.287 247 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 247 V C 2.861 178.892 176.094 -0.105 0.000 1.053 247 V CA 2.069 64.276 62.300 -0.156 0.000 1.027 247 V CB -1.419 30.151 31.823 -0.423 0.000 0.646 247 V HN 0.584 nan 8.190 nan 0.000 0.447 248 G N -0.795 108.003 108.800 -0.004 0.000 2.459 248 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 248 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 248 G C 1.564 176.514 174.900 0.084 0.000 1.183 248 G CA 1.186 46.311 45.100 0.041 0.000 0.776 248 G HN 0.487 nan 8.290 nan 0.000 0.552 249 F N 1.175 121.125 119.950 -0.000 0.000 2.102 249 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 249 F C 2.459 178.242 175.800 -0.027 0.000 1.105 249 F CA 1.275 59.286 58.000 0.019 0.000 1.239 249 F CB -0.246 38.766 39.000 0.021 0.000 0.991 249 F HN 0.042 nan 8.300 nan 0.000 0.474 250 L N -0.597 120.521 121.223 -0.176 0.000 2.141 250 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 250 L C 2.288 179.021 176.870 -0.229 0.000 1.094 250 L CA 1.546 56.211 54.840 -0.292 0.000 0.763 250 L CB -1.113 40.812 42.059 -0.223 0.000 0.908 250 L HN 0.165 nan 8.230 nan 0.000 0.437 251 T N -1.245 113.215 114.554 -0.156 0.000 2.708 251 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 251 T C 2.143 176.818 174.700 -0.042 0.000 1.037 251 T CA 1.730 63.777 62.100 -0.088 0.000 1.146 251 T CB -0.216 68.574 68.868 -0.130 0.000 0.865 251 T HN 0.304 nan 8.240 nan 0.000 0.435 252 S N 0.927 116.600 115.700 -0.046 0.000 2.359 252 S HA -0.177 4.292 4.470 -0.000 0.000 0.224 252 S C 2.213 176.804 174.600 -0.016 0.000 1.035 252 S CA 1.426 59.667 58.200 0.069 0.000 1.018 252 S CB -0.290 63.036 63.200 0.210 0.000 0.876 252 S HN 0.414 nan 8.310 nan 0.000 0.448 253 R N 0.378 120.706 120.500 -0.286 0.000 2.073 253 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 253 R C 2.487 178.689 176.300 -0.163 0.000 1.134 253 R CA 1.402 57.296 56.100 -0.344 0.000 0.952 253 R CB -0.754 29.170 30.300 -0.626 0.000 0.850 253 R HN 0.503 nan 8.270 nan 0.000 0.433 254 A N 0.955 123.696 122.820 -0.132 0.000 1.908 254 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 254 A C 2.183 179.740 177.584 -0.045 0.000 1.181 254 A CA 1.304 53.298 52.037 -0.071 0.000 0.627 254 A CB -0.498 18.470 19.000 -0.053 0.000 0.818 254 A HN 0.335 nan 8.150 nan 0.000 0.445 255 L N -1.441 119.764 121.223 -0.029 0.000 2.072 255 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 255 L C 2.789 179.725 176.870 0.109 0.000 1.079 255 L CA 1.192 55.981 54.840 -0.085 0.000 0.752 255 L CB -0.444 41.489 42.059 -0.209 0.000 0.906 255 L HN 0.306 nan 8.230 nan 0.000 0.436 256 R N -0.094 120.557 120.500 0.252 0.000 2.148 256 R HA -0.090 4.250 4.340 -0.000 0.000 0.227 256 R C 2.226 178.576 176.300 0.083 0.000 1.103 256 R CA 0.893 57.151 56.100 0.263 0.000 0.983 256 R CB -0.152 30.226 30.300 0.131 0.000 0.874 256 R HN 0.321 nan 8.270 nan 0.000 0.451 257 R N -0.448 120.056 120.500 0.007 0.000 2.275 257 R HA -0.016 4.323 4.340 -0.000 0.000 0.199 257 R C 1.387 177.673 176.300 -0.024 0.000 0.989 257 R CA 1.511 57.596 56.100 -0.024 0.000 1.016 257 R CB 0.370 30.643 30.300 -0.045 0.000 0.918 257 R HN 0.321 nan 8.270 nan 0.000 0.473 258 T N -5.133 109.395 114.554 -0.044 0.000 3.051 258 T HA 0.179 4.529 4.350 -0.000 0.000 0.254 258 T C 0.340 174.856 174.700 -0.307 0.000 0.916 258 T CA -0.304 61.733 62.100 -0.105 0.000 0.894 258 T CB 0.477 69.308 68.868 -0.061 0.000 1.251 258 T HN -0.190 nan 8.240 nan 0.000 0.517 259 V N 4.376 124.086 119.914 -0.341 0.000 2.333 259 V HA 0.456 4.576 4.120 -0.000 0.000 0.274 259 V C -2.573 173.405 176.094 -0.193 0.000 1.028 259 V CA -2.138 59.728 62.300 -0.722 0.000 0.851 259 V CB 0.991 32.274 31.823 -0.901 0.000 1.000 259 V HN 0.222 nan 8.190 nan 0.000 0.456 260 P HA 0.127 nan 4.420 nan 0.000 0.267 260 P C -1.894 175.547 177.300 0.234 0.000 1.200 260 P CA -1.140 61.963 63.100 0.004 0.000 0.772 260 P CB 0.208 31.887 31.700 -0.036 0.000 0.855 261 P HA -0.117 nan 4.420 nan 0.000 0.230 261 P C 0.951 178.333 177.300 0.137 0.000 1.158 261 P CA 1.012 64.170 63.100 0.095 0.000 0.769 261 P CB -0.278 31.367 31.700 -0.092 0.000 0.807 262 A N -0.118 122.769 122.820 0.112 0.000 2.019 262 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 262 A C 1.234 178.894 177.584 0.126 0.000 1.164 262 A CA 0.442 52.535 52.037 0.093 0.000 0.644 262 A CB -1.314 17.727 19.000 0.069 0.000 0.805 262 A HN 0.240 nan 8.150 nan 0.000 0.449 263 L N 1.020 122.352 121.223 0.182 0.000 2.462 263 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 263 L C -1.396 175.596 176.870 0.202 0.000 1.166 263 L CA -1.270 53.665 54.840 0.158 0.000 0.880 263 L CB 0.845 42.956 42.059 0.086 0.000 1.142 263 L HN 0.021 nan 8.230 nan 0.000 0.473 264 P HA 0.171 nan 4.420 nan 0.000 0.230 264 P C 0.073 177.431 177.300 0.097 0.000 1.168 264 P CA 0.508 63.668 63.100 0.100 0.000 0.793 264 P CB 0.494 32.216 31.700 0.037 0.000 0.851 265 G N -0.997 107.823 108.800 0.033 0.000 2.755 265 G HA2 0.456 4.416 3.960 -0.000 0.000 0.297 265 G HA3 0.456 4.416 3.960 -0.000 0.000 0.297 265 G C -1.957 172.843 174.900 -0.168 0.000 1.441 265 G CA -0.248 44.827 45.100 -0.041 0.000 0.964 265 G HN -0.171 nan 8.290 nan 0.000 0.540 266 V N 3.347 123.105 119.914 -0.260 0.000 2.350 266 V HA 0.520 4.640 4.120 -0.000 0.000 0.285 266 V C -0.366 175.429 176.094 -0.499 0.000 1.014 266 V CA -0.708 61.310 62.300 -0.471 0.000 0.831 266 V CB 1.382 32.779 31.823 -0.711 0.000 1.000 266 V HN 0.711 nan 8.190 nan 0.000 0.433 267 M N 5.602 124.960 119.600 -0.403 0.000 2.036 267 M HA 0.506 4.986 4.480 -0.000 0.000 0.337 267 M C -0.766 175.434 176.300 -0.166 0.000 1.012 267 M CA -0.466 54.672 55.300 -0.271 0.000 0.962 267 M CB 0.576 33.041 32.600 -0.226 0.000 1.423 267 M HN 0.319 nan 8.290 nan 0.000 0.405 268 F N 3.499 123.471 119.950 0.036 0.000 2.506 268 F HA 0.300 4.827 4.527 -0.000 0.000 0.351 268 F C 0.736 176.693 175.800 0.262 0.000 1.136 268 F CA -0.541 57.539 58.000 0.134 0.000 1.298 268 F CB 0.447 39.561 39.000 0.189 0.000 1.145 268 F HN 0.492 nan 8.300 nan 0.000 0.593 269 L N 0.326 121.801 121.223 0.420 0.000 2.399 269 L HA 0.515 4.855 4.340 -0.000 0.000 0.266 269 L C 0.737 177.790 176.870 0.305 0.000 1.114 269 L CA -0.093 54.956 54.840 0.347 0.000 0.804 269 L CB 1.012 43.193 42.059 0.204 0.000 1.146 269 L HN 0.608 nan 8.230 nan 0.000 0.451 270 S N -0.526 115.250 115.700 0.127 0.000 2.511 270 S HA 0.498 4.968 4.470 -0.000 0.000 0.214 270 S C 1.141 175.714 174.600 -0.046 0.000 0.997 270 S CA 0.046 58.189 58.200 -0.094 0.000 0.908 270 S CB -0.600 62.255 63.200 -0.575 0.000 0.803 270 S HN 1.667 nan 8.310 nan 0.000 0.504 271 G N 1.670 110.474 108.800 0.006 0.000 2.583 271 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.292 271 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.292 271 G C 0.736 175.627 174.900 -0.015 0.000 1.203 271 G CA 0.034 45.139 45.100 0.009 0.000 0.987 271 G HN 1.314 nan 8.290 nan 0.000 0.554 272 G N 0.314 109.107 108.800 -0.011 0.000 3.233 272 G HA2 0.428 4.388 3.960 -0.000 0.000 0.227 272 G HA3 0.428 4.388 3.960 -0.000 0.000 0.227 272 G C 0.679 175.560 174.900 -0.031 0.000 1.175 272 G CA 0.895 45.983 45.100 -0.019 0.000 0.781 272 G HN 0.765 nan 8.290 nan 0.000 0.542 273 Q N 1.230 121.004 119.800 -0.043 0.000 2.395 273 Q HA 0.292 4.632 4.340 -0.000 0.000 0.271 273 Q C 0.788 176.736 176.000 -0.086 0.000 1.026 273 Q CA -0.162 55.610 55.803 -0.051 0.000 0.900 273 Q CB 0.926 29.639 28.738 -0.042 0.000 1.266 273 Q HN 0.380 nan 8.270 nan 0.000 0.430 274 S N 1.180 116.833 115.700 -0.078 0.000 2.584 274 S HA -0.018 4.452 4.470 -0.000 0.000 0.270 274 S C 0.759 175.293 174.600 -0.111 0.000 1.346 274 S CA -0.432 57.720 58.200 -0.081 0.000 1.018 274 S CB 0.837 63.997 63.200 -0.068 0.000 0.899 274 S HN 0.698 nan 8.310 nan 0.000 0.542 275 E N 1.438 121.583 120.200 -0.092 0.000 2.108 275 E HA -0.185 4.165 4.350 -0.000 0.000 0.203 275 E C 2.180 178.723 176.600 -0.095 0.000 1.022 275 E CA 1.932 58.276 56.400 -0.092 0.000 0.823 275 E CB -0.349 29.320 29.700 -0.051 0.000 0.744 275 E HN 0.721 nan 8.360 nan 0.000 0.456 276 S N -0.013 115.635 115.700 -0.088 0.000 2.371 276 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 276 S C 1.898 176.417 174.600 -0.134 0.000 1.029 276 S CA 0.763 58.907 58.200 -0.093 0.000 0.978 276 S CB -0.012 63.140 63.200 -0.080 0.000 0.833 276 S HN 0.216 nan 8.310 nan 0.000 0.466 277 M N 1.161 120.660 119.600 -0.167 0.000 2.175 277 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 277 M C 2.466 178.606 176.300 -0.268 0.000 1.063 277 M CA 1.105 56.231 55.300 -0.290 0.000 1.119 277 M CB -1.221 31.221 32.600 -0.264 0.000 1.377 277 M HN 0.383 nan 8.290 nan 0.000 0.415 278 A N -0.172 122.553 122.820 -0.158 0.000 1.940 278 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 278 A C 2.238 179.850 177.584 0.046 0.000 1.176 278 A CA 2.284 54.250 52.037 -0.119 0.000 0.631 278 A CB -0.987 17.757 19.000 -0.427 0.000 0.814 278 A HN 0.473 nan 8.150 nan 0.000 0.446 279 T N -1.094 113.462 114.554 0.002 0.000 2.851 279 T HA -0.072 4.278 4.350 -0.000 0.000 0.262 279 T C 2.077 176.775 174.700 -0.003 0.000 1.043 279 T CA 1.327 63.442 62.100 0.025 0.000 1.140 279 T CB -0.178 68.669 68.868 -0.034 0.000 0.872 279 T HN 0.601 nan 8.240 nan 0.000 0.446 280 R N 0.195 120.652 120.500 -0.073 0.000 2.081 280 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 280 R C 2.205 178.491 176.300 -0.023 0.000 1.131 280 R CA 1.595 57.647 56.100 -0.080 0.000 0.960 280 R CB -0.318 29.887 30.300 -0.157 0.000 0.856 280 R HN 0.583 nan 8.270 nan 0.000 0.436 281 H N -0.323 118.730 119.070 -0.029 0.000 2.353 281 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 281 H C 2.005 177.288 175.328 -0.075 0.000 1.090 281 H CA 1.265 57.278 56.048 -0.060 0.000 1.327 281 H CB 0.050 29.755 29.762 -0.095 0.000 1.383 281 H HN 0.139 nan 8.280 nan 0.000 0.508 282 L N 1.269 122.545 121.223 0.089 0.000 2.012 282 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 282 L C 1.977 178.893 176.870 0.076 0.000 1.073 282 L CA 1.789 56.666 54.840 0.062 0.000 0.748 282 L CB -0.818 41.336 42.059 0.158 0.000 0.891 282 L HN 0.189 nan 8.230 nan 0.000 0.431 283 N N -0.531 118.211 118.700 0.071 0.000 2.061 283 N HA -0.230 4.510 4.740 -0.000 0.000 0.193 283 N C 1.760 177.318 175.510 0.081 0.000 1.030 283 N CA 1.778 54.869 53.050 0.068 0.000 0.856 283 N CB -0.094 38.419 38.487 0.043 0.000 1.023 283 N HN 0.397 nan 8.380 nan 0.000 0.424 284 E N 0.119 120.368 120.200 0.081 0.000 2.110 284 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 284 E C 2.194 178.858 176.600 0.107 0.000 0.988 284 E CA 0.715 57.173 56.400 0.097 0.000 0.804 284 E CB -0.262 29.504 29.700 0.110 0.000 0.745 284 E HN 0.560 nan 8.360 nan 0.000 0.458 285 I N 1.689 122.300 120.570 0.070 0.000 2.179 285 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 285 I C 2.161 178.368 176.117 0.149 0.000 1.088 285 I CA 0.982 62.318 61.300 0.061 0.000 1.357 285 I CB -0.318 37.648 38.000 -0.056 0.000 1.051 285 I HN 0.050 nan 8.210 nan 0.000 0.409 286 N N 0.819 119.606 118.700 0.146 0.000 2.244 286 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 286 N C 1.743 177.381 175.510 0.213 0.000 1.016 286 N CA 1.069 54.239 53.050 0.199 0.000 0.866 286 N CB -0.048 38.534 38.487 0.158 0.000 0.980 286 N HN 0.395 nan 8.380 nan 0.000 0.430 287 K N 0.538 121.035 120.400 0.162 0.000 2.211 287 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 287 K C 2.158 178.849 176.600 0.151 0.000 1.050 287 K CA 0.877 57.244 56.287 0.133 0.000 0.945 287 K CB -0.007 32.555 32.500 0.103 0.000 0.732 287 K HN 0.376 nan 8.250 nan 0.000 0.451 288 C N -0.022 119.401 119.300 0.205 0.000 2.539 288 C HA 0.223 4.683 4.460 -0.000 0.000 0.268 288 C C 0.523 175.624 174.990 0.185 0.000 1.395 288 C CA -0.580 58.566 59.018 0.214 0.000 1.757 288 C CB -0.843 27.066 27.740 0.282 0.000 1.851 288 C HN 0.216 nan 8.230 nan 0.000 0.545 289 N N -0.768 118.009 118.700 0.129 0.000 3.185 289 N HA 0.407 5.147 4.740 -0.000 0.000 0.238 289 N C -1.337 174.018 175.510 -0.259 0.000 1.451 289 N CA 0.250 53.244 53.050 -0.094 0.000 0.888 289 N CB 1.417 39.768 38.487 -0.227 0.000 1.413 289 N HN 0.422 nan 8.380 nan 0.000 0.511 290 K N 0.448 120.668 120.400 -0.301 0.000 2.174 290 K HA 0.571 4.891 4.320 -0.000 0.000 0.275 290 K C -0.885 175.380 176.600 -0.558 0.000 1.015 290 K CA 0.138 56.261 56.287 -0.273 0.000 0.933 290 K CB 0.036 32.446 32.500 -0.151 0.000 1.025 290 K HN 0.690 nan 8.250 nan 0.000 0.463 291 H N 0.847 119.824 119.070 -0.155 0.000 2.851 291 H HA 0.384 4.940 4.556 -0.000 0.000 0.372 291 H C -1.683 173.349 175.328 -0.494 0.000 1.158 291 H CA -1.459 54.365 56.048 -0.373 0.000 1.159 291 H CB 2.397 32.048 29.762 -0.185 0.000 1.757 291 H HN 0.574 nan 8.280 nan 0.000 0.546 292 P HA 0.002 nan 4.420 nan 0.000 0.249 292 P C -0.677 176.329 177.300 -0.491 0.000 1.229 292 P CA 0.529 63.250 63.100 -0.631 0.000 0.788 292 P CB 0.789 32.066 31.700 -0.705 0.000 1.072 293 W N -0.577 120.735 121.300 0.020 0.000 2.882 293 W HA 0.456 5.116 4.660 -0.000 0.000 0.345 293 W C -0.354 176.151 176.519 -0.022 0.000 1.125 293 W CA -1.084 56.248 57.345 -0.023 0.000 1.167 293 W CB 0.279 29.704 29.460 -0.058 0.000 1.431 293 W HN -0.368 nan 8.180 nan 0.000 0.543 294 S N 1.575 117.399 115.700 0.207 0.000 2.560 294 S HA 0.251 4.721 4.470 -0.000 0.000 0.284 294 S C -0.177 174.491 174.600 0.112 0.000 1.327 294 S CA -0.214 58.053 58.200 0.113 0.000 1.055 294 S CB 0.319 63.525 63.200 0.011 0.000 0.868 294 S HN 0.271 nan 8.310 nan 0.000 0.506 295 L N 2.866 124.155 121.223 0.110 0.000 2.318 295 L HA 0.507 4.847 4.340 -0.000 0.000 0.277 295 L C 0.252 177.215 176.870 0.154 0.000 1.008 295 L CA -0.148 54.760 54.840 0.113 0.000 0.846 295 L CB 1.331 43.505 42.059 0.191 0.000 1.220 295 L HN 0.644 nan 8.230 nan 0.000 0.423 296 S N 2.255 118.000 115.700 0.075 0.000 3.331 296 S HA 0.743 5.213 4.470 -0.000 0.000 0.316 296 S C -1.321 173.345 174.600 0.110 0.000 1.104 296 S CA -0.443 57.803 58.200 0.076 0.000 0.977 296 S CB 1.227 64.325 63.200 -0.171 0.000 1.370 296 S HN 0.312 nan 8.310 nan 0.000 0.731 297 F N 0.358 120.182 119.950 -0.210 0.000 2.577 297 F HA 0.854 5.381 4.527 -0.000 0.000 0.318 297 F C -0.282 175.322 175.800 -0.326 0.000 1.065 297 F CA -0.796 56.907 58.000 -0.496 0.000 0.929 297 F CB 1.855 40.132 39.000 -1.204 0.000 1.237 297 F HN 0.336 nan 8.300 nan 0.000 0.468 298 S N 2.454 118.129 115.700 -0.041 0.000 2.279 298 S HA 0.477 4.947 4.470 -0.000 0.000 0.176 298 S C -1.935 172.912 174.600 0.411 0.000 1.554 298 S CA -0.354 57.914 58.200 0.113 0.000 1.242 298 S CB -0.349 62.899 63.200 0.081 0.000 1.163 298 S HN 0.530 nan 8.310 nan 0.000 0.449 299 Y N 1.330 121.815 120.300 0.308 0.000 2.409 299 Y HA 0.665 5.215 4.550 -0.000 0.000 0.339 299 Y C 1.044 177.056 175.900 0.187 0.000 1.033 299 Y CA -0.988 57.250 58.100 0.231 0.000 1.094 299 Y CB 1.715 40.301 38.460 0.210 0.000 1.210 299 Y HN 0.532 nan 8.280 nan 0.000 0.456 300 G N 1.420 110.391 108.800 0.286 0.000 2.534 300 G HA2 0.155 4.115 3.960 -0.000 0.000 0.224 300 G HA3 0.155 4.115 3.960 -0.000 0.000 0.224 300 G C 1.603 176.596 174.900 0.155 0.000 1.822 300 G CA 0.489 45.707 45.100 0.198 0.000 0.805 300 G HN 0.588 nan 8.290 nan 0.000 0.649 301 R N 0.488 121.046 120.500 0.095 0.000 2.127 301 R HA 0.297 4.637 4.340 -0.000 0.000 0.238 301 R C 2.647 178.970 176.300 0.037 0.000 1.134 301 R CA 2.144 58.280 56.100 0.060 0.000 0.975 301 R CB -1.374 28.940 30.300 0.023 0.000 0.865 301 R HN 0.730 nan 8.270 nan 0.000 0.447 302 A N -0.235 122.583 122.820 -0.004 0.000 2.168 302 A HA 0.302 4.622 4.320 -0.000 0.000 0.215 302 A C 2.108 179.720 177.584 0.046 0.000 1.152 302 A CA 0.979 52.973 52.037 -0.072 0.000 0.716 302 A CB -0.012 18.764 19.000 -0.374 0.000 0.794 302 A HN 0.453 nan 8.150 nan 0.000 0.465 303 L N -2.154 119.148 121.223 0.133 0.000 2.609 303 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 303 L C 2.176 179.121 176.870 0.126 0.000 1.087 303 L CA 0.400 55.322 54.840 0.137 0.000 0.874 303 L CB 0.173 42.352 42.059 0.200 0.000 1.114 303 L HN 0.381 nan 8.230 nan 0.000 0.488 304 Q N -1.679 118.203 119.800 0.136 0.000 2.322 304 Q HA 0.101 4.441 4.340 -0.000 0.000 0.250 304 Q C 2.085 178.176 176.000 0.152 0.000 0.853 304 Q CA 0.127 56.035 55.803 0.175 0.000 0.951 304 Q CB 0.877 29.757 28.738 0.235 0.000 1.114 304 Q HN 0.245 nan 8.270 nan 0.000 0.523 305 S N 1.086 116.845 115.700 0.098 0.000 2.359 305 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 305 S C 1.997 176.642 174.600 0.074 0.000 1.038 305 S CA 1.704 59.947 58.200 0.071 0.000 1.051 305 S CB -0.236 62.986 63.200 0.036 0.000 0.944 305 S HN 0.255 nan 8.310 nan 0.000 0.433 306 S N 0.731 116.469 115.700 0.065 0.000 2.447 306 S HA -0.018 4.452 4.470 -0.000 0.000 0.233 306 S C 1.893 176.552 174.600 0.097 0.000 1.006 306 S CA 0.635 58.873 58.200 0.063 0.000 0.957 306 S CB -0.260 62.965 63.200 0.043 0.000 0.773 306 S HN 0.299 nan 8.310 nan 0.000 0.507 307 V N 1.786 121.779 119.914 0.132 0.000 2.283 307 V HA -0.075 4.045 4.120 -0.000 0.000 0.243 307 V C 2.188 178.436 176.094 0.257 0.000 1.039 307 V CA 1.249 63.657 62.300 0.180 0.000 1.016 307 V CB -0.569 31.368 31.823 0.191 0.000 0.650 307 V HN 0.431 nan 8.190 nan 0.000 0.449 308 L N 0.592 121.966 121.223 0.252 0.000 2.012 308 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 308 L C 2.940 179.916 176.870 0.178 0.000 1.073 308 L CA 2.649 57.620 54.840 0.218 0.000 0.748 308 L CB -0.771 41.320 42.059 0.053 0.000 0.891 308 L HN 0.462 nan 8.230 nan 0.000 0.431 309 K N -0.941 119.521 120.400 0.104 0.000 2.097 309 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 309 K C 1.805 178.438 176.600 0.055 0.000 1.049 309 K CA 2.073 58.389 56.287 0.049 0.000 0.933 309 K CB -1.613 30.906 32.500 0.032 0.000 0.717 309 K HN 0.467 nan 8.250 nan 0.000 0.442 310 T N -0.877 113.740 114.554 0.104 0.000 2.777 310 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 310 T C 1.609 176.396 174.700 0.145 0.000 1.040 310 T CA 1.155 63.317 62.100 0.104 0.000 1.141 310 T CB -0.348 68.589 68.868 0.115 0.000 0.868 310 T HN 0.729 nan 8.240 nan 0.000 0.444 311 W N 2.612 123.922 121.300 0.015 0.000 2.354 311 W HA -0.148 4.512 4.660 -0.000 0.000 0.315 311 W C 1.033 177.530 176.519 -0.037 0.000 1.206 311 W CA 1.075 58.425 57.345 0.008 0.000 1.290 311 W CB -0.844 28.649 29.460 0.055 0.000 1.152 311 W HN 0.369 nan 8.180 nan 0.000 0.489 312 N N -0.209 118.343 118.700 -0.248 0.000 2.725 312 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 312 N C 0.585 175.590 175.510 -0.841 0.000 1.103 312 N CA 2.369 55.157 53.050 -0.437 0.000 0.707 312 N CB -1.439 36.898 38.487 -0.249 0.000 1.043 312 N HN 0.921 nan 8.380 nan 0.000 0.553 313 G N -2.011 105.713 108.800 -1.792 0.000 2.148 313 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 313 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 313 G C -0.114 174.058 174.900 -1.214 0.000 0.981 313 G CA 1.043 44.997 45.100 -1.910 0.000 0.670 313 G HN 1.826 nan 8.290 nan 0.000 0.528 314 S N -1.351 113.688 115.700 -1.101 0.000 2.571 314 S HA 0.714 5.184 4.470 -0.000 0.000 0.284 314 S C 1.039 175.669 174.600 0.049 0.000 1.128 314 S CA -0.422 57.585 58.200 -0.321 0.000 0.970 314 S CB 1.722 64.780 63.200 -0.237 0.000 1.039 314 S HN 0.013 nan 8.310 nan 0.000 0.485 315 M N 2.149 121.858 119.600 0.182 0.000 2.460 315 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 315 M C 1.953 178.339 176.300 0.143 0.000 1.071 315 M CA 0.872 56.312 55.300 0.234 0.000 1.096 315 M CB -1.762 30.933 32.600 0.159 0.000 1.408 315 M HN 0.820 nan 8.290 nan 0.000 0.463 316 S N 1.522 117.269 115.700 0.079 0.000 2.383 316 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 316 S C 1.403 176.048 174.600 0.075 0.000 1.030 316 S CA 1.195 59.427 58.200 0.053 0.000 1.002 316 S CB -0.327 62.882 63.200 0.015 0.000 0.829 316 S HN 0.546 nan 8.310 nan 0.000 0.467 317 N N 1.048 119.813 118.700 0.108 0.000 2.270 317 N HA 0.324 5.064 4.740 -0.000 0.000 0.198 317 N C 1.347 176.986 175.510 0.216 0.000 1.117 317 N CA 0.577 53.708 53.050 0.135 0.000 0.845 317 N CB -0.118 38.430 38.487 0.102 0.000 0.980 317 N HN 0.379 nan 8.380 nan 0.000 0.486 318 A N 1.299 124.261 122.820 0.237 0.000 1.877 318 A HA -0.044 4.275 4.320 -0.000 0.000 0.216 318 A C 2.362 180.001 177.584 0.091 0.000 1.186 318 A CA 1.862 54.004 52.037 0.175 0.000 0.620 318 A CB -0.662 18.403 19.000 0.110 0.000 0.822 318 A HN 0.285 nan 8.150 nan 0.000 0.443 319 A N -0.233 122.633 122.820 0.076 0.000 1.902 319 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 319 A C 2.508 180.127 177.584 0.059 0.000 1.181 319 A CA 2.123 54.192 52.037 0.054 0.000 0.623 319 A CB -1.017 18.010 19.000 0.045 0.000 0.818 319 A HN 1.073 nan 8.150 nan 0.000 0.443 320 A N -0.041 122.822 122.820 0.071 0.000 1.877 320 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 320 A C 2.529 180.161 177.584 0.081 0.000 1.186 320 A CA 2.204 54.282 52.037 0.069 0.000 0.620 320 A CB -1.098 17.943 19.000 0.068 0.000 0.822 320 A HN 1.091 nan 8.150 nan 0.000 0.443 321 A N -0.698 122.188 122.820 0.111 0.000 1.908 321 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 321 A C 2.123 179.752 177.584 0.075 0.000 1.181 321 A CA 1.797 53.906 52.037 0.121 0.000 0.627 321 A CB -0.652 18.454 19.000 0.177 0.000 0.818 321 A HN 0.666 nan 8.150 nan 0.000 0.445 322 Q N -0.613 119.217 119.800 0.050 0.000 2.124 322 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 322 Q C 1.503 177.536 176.000 0.055 0.000 0.977 322 Q CA 1.443 57.269 55.803 0.038 0.000 0.850 322 Q CB -0.233 28.520 28.738 0.025 0.000 0.901 322 Q HN 0.599 nan 8.270 nan 0.000 0.429 323 D N -0.146 120.287 120.400 0.055 0.000 2.117 323 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 323 D C 1.933 178.265 176.300 0.052 0.000 0.987 323 D CA 0.918 54.950 54.000 0.054 0.000 0.829 323 D CB -0.094 40.735 40.800 0.047 0.000 0.961 323 D HN 0.052 nan 8.370 nan 0.000 0.460 324 V N 0.961 120.907 119.914 0.054 0.000 2.358 324 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 324 V C 2.442 178.566 176.094 0.049 0.000 1.047 324 V CA 0.925 63.254 62.300 0.048 0.000 1.035 324 V CB -0.431 31.427 31.823 0.058 0.000 0.658 324 V HN 0.138 nan 8.190 nan 0.000 0.452 325 L N -0.556 120.705 121.223 0.063 0.000 2.042 325 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 325 L C 2.328 179.242 176.870 0.073 0.000 1.076 325 L CA 2.107 56.990 54.840 0.070 0.000 0.749 325 L CB -0.569 41.535 42.059 0.075 0.000 0.893 325 L HN 0.168 nan 8.230 nan 0.000 0.432 326 M N -0.599 119.053 119.600 0.086 0.000 2.159 326 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 326 M C 2.271 178.591 176.300 0.034 0.000 1.063 326 M CA 1.505 56.878 55.300 0.122 0.000 1.110 326 M CB -1.083 31.604 32.600 0.145 0.000 1.374 326 M HN 0.349 nan 8.290 nan 0.000 0.411 327 K N 0.486 120.890 120.400 0.007 0.000 2.026 327 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 327 K C 1.984 178.526 176.600 -0.096 0.000 1.048 327 K CA 1.119 57.380 56.287 -0.043 0.000 0.929 327 K CB -0.064 32.426 32.500 -0.017 0.000 0.713 327 K HN 0.285 nan 8.250 nan 0.000 0.439 328 L N 0.347 121.531 121.223 -0.065 0.000 2.056 328 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 328 L C 2.638 179.403 176.870 -0.175 0.000 1.078 328 L CA 1.073 55.859 54.840 -0.091 0.000 0.749 328 L CB -0.499 41.541 42.059 -0.032 0.000 0.901 328 L HN 0.223 nan 8.230 nan 0.000 0.433 329 A N -0.413 122.330 122.820 -0.129 0.000 1.908 329 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 329 A C 2.283 179.585 177.584 -0.470 0.000 1.181 329 A CA 1.980 53.931 52.037 -0.144 0.000 0.627 329 A CB -0.588 18.493 19.000 0.134 0.000 0.818 329 A HN 0.501 nan 8.150 nan 0.000 0.445 330 Q N -0.235 119.133 119.800 -0.720 0.000 2.079 330 Q HA -0.271 4.068 4.340 -0.000 0.000 0.200 330 Q C 2.361 178.064 176.000 -0.495 0.000 0.974 330 Q CA 1.843 57.010 55.803 -1.060 0.000 0.840 330 Q CB -0.243 28.056 28.738 -0.731 0.000 0.898 330 Q HN 0.918 nan 8.270 nan 0.000 0.430 331 Q N -0.644 118.968 119.800 -0.314 0.000 2.167 331 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 331 Q C 1.410 177.286 176.000 -0.205 0.000 0.970 331 Q CA 1.338 57.021 55.803 -0.200 0.000 0.855 331 Q CB -0.234 28.420 28.738 -0.140 0.000 0.911 331 Q HN 0.337 nan 8.270 nan 0.000 0.438 332 N N 0.774 119.277 118.700 -0.329 0.000 2.270 332 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 332 N C 1.879 177.257 175.510 -0.220 0.000 1.016 332 N CA 1.266 54.034 53.050 -0.470 0.000 0.870 332 N CB -0.150 37.645 38.487 -1.153 0.000 0.979 332 N HN 0.327 nan 8.380 nan 0.000 0.431 333 S N 1.339 116.978 115.700 -0.102 0.000 2.359 333 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 333 S C 1.698 176.343 174.600 0.076 0.000 1.035 333 S CA 1.283 59.565 58.200 0.135 0.000 1.018 333 S CB -0.078 63.194 63.200 0.121 0.000 0.876 333 S HN 0.310 nan 8.310 nan 0.000 0.448 334 E N 0.705 120.896 120.200 -0.016 0.000 2.077 334 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 334 E C 2.428 179.045 176.600 0.029 0.000 0.989 334 E CA 1.038 57.442 56.400 0.007 0.000 0.800 334 E CB -0.358 29.325 29.700 -0.028 0.000 0.746 334 E HN 0.652 nan 8.360 nan 0.000 0.452 335 A N 1.394 124.222 122.820 0.014 0.000 1.933 335 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 335 A C 2.280 179.924 177.584 0.099 0.000 1.175 335 A CA 1.828 53.892 52.037 0.045 0.000 0.628 335 A CB -0.642 18.373 19.000 0.025 0.000 0.814 335 A HN 0.325 nan 8.150 nan 0.000 0.444 336 S N -0.835 114.946 115.700 0.135 0.000 2.507 336 S HA 0.081 4.551 4.470 -0.000 0.000 0.235 336 S C 1.217 175.890 174.600 0.123 0.000 0.988 336 S CA 1.137 59.437 58.200 0.167 0.000 0.944 336 S CB -0.352 62.979 63.200 0.219 0.000 0.762 336 S HN 0.433 nan 8.310 nan 0.000 0.526 337 L N 0.567 121.850 121.223 0.101 0.000 2.808 337 L HA 0.421 4.761 4.340 -0.000 0.000 0.246 337 L C 1.411 178.330 176.870 0.082 0.000 1.153 337 L CA 0.094 54.985 54.840 0.085 0.000 0.956 337 L CB -0.001 42.101 42.059 0.071 0.000 1.270 337 L HN 0.469 nan 8.230 nan 0.000 0.528 338 G N 0.398 109.251 108.800 0.088 0.000 2.249 338 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 338 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 338 G C 0.446 175.382 174.900 0.060 0.000 1.036 338 G CA 0.654 45.804 45.100 0.082 0.000 0.824 338 G HN 0.362 nan 8.290 nan 0.000 0.504 339 S N -0.828 114.901 115.700 0.049 0.000 2.843 339 S HA 0.325 4.795 4.470 -0.000 0.000 0.249 339 S C 0.364 174.978 174.600 0.022 0.000 1.047 339 S CA -0.373 57.848 58.200 0.036 0.000 1.042 339 S CB 0.617 63.839 63.200 0.038 0.000 0.936 339 S HN 0.731 nan 8.310 nan 0.000 0.531 340 L N 3.107 124.340 121.223 0.017 0.000 2.540 340 L HA 0.434 4.774 4.340 -0.000 0.000 0.276 340 L C 0.249 177.118 176.870 -0.002 0.000 1.212 340 L CA 0.893 55.732 54.840 -0.001 0.000 0.893 340 L CB -0.108 41.947 42.059 -0.006 0.000 1.138 340 L HN 0.246 nan 8.230 nan 0.000 0.491 355 K N 0.088 120.397 120.400 -0.151 0.000 2.587 355 K HA 0.657 4.977 4.320 -0.000 0.000 0.276 355 K C -1.387 175.124 176.600 -0.149 0.000 0.956 355 K CA -0.746 55.434 56.287 -0.178 0.000 0.857 355 K CB 0.552 33.005 32.500 -0.078 0.000 1.431 355 K HN 1.273 nan 8.250 nan 0.000 0.420 356 Y N 0.502 120.819 120.300 0.029 0.000 2.442 356 Y HA 0.437 4.987 4.550 -0.000 0.000 0.330 356 Y C 1.720 177.716 175.900 0.159 0.000 1.129 356 Y CA 0.286 58.456 58.100 0.117 0.000 1.365 356 Y CB 0.180 38.761 38.460 0.201 0.000 1.233 356 Y HN 0.740 nan 8.280 nan 0.000 0.529 357 I N 3.629 124.404 120.570 0.343 0.000 2.692 357 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 357 I C 0.067 176.440 176.117 0.427 0.000 1.159 357 I CA -0.958 60.515 61.300 0.289 0.000 1.423 357 I CB -0.669 37.450 38.000 0.198 0.000 1.380 357 I HN 0.720 nan 8.210 nan 0.000 0.580 358 Y N 0.000 120.461 120.300 0.269 0.000 2.660 358 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 358 Y CA 0.000 58.298 58.100 0.331 0.000 1.940 358 Y CB 0.000 38.579 38.460 0.198 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758