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 3gpj_1_Q DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.939 174.900 0.064 0.000 0.946 7 G CA 0.000 45.127 45.100 0.045 0.000 0.502 8 Y N 3.678 123.964 120.300 -0.022 0.000 2.436 8 Y HA 0.464 5.014 4.550 -0.000 0.000 0.336 8 Y C 0.249 176.129 175.900 -0.033 0.000 1.049 8 Y CA -0.047 58.038 58.100 -0.025 0.000 1.294 8 Y CB 1.162 39.607 38.460 -0.024 0.000 1.179 8 Y HN 0.280 nan 8.280 nan 0.000 0.520 9 D N 4.010 124.075 120.400 -0.558 0.000 2.651 9 D HA 0.051 4.691 4.640 0.000 0.000 0.280 9 D C -0.091 175.931 176.300 -0.463 0.000 1.496 9 D CA -0.372 53.392 54.000 -0.394 0.000 0.792 9 D CB -0.141 40.536 40.800 -0.204 0.000 1.144 9 D HN 0.337 nan 8.370 nan 0.000 0.470 10 R N 1.133 121.152 120.500 -0.802 0.000 2.537 10 R HA 0.262 4.602 4.340 0.000 0.000 0.281 10 R C -0.087 176.061 176.300 -0.254 0.000 0.988 10 R CA 0.255 56.074 56.100 -0.468 0.000 1.077 10 R CB 0.607 30.642 30.300 -0.442 0.000 0.932 10 R HN 0.268 nan 8.270 nan 0.000 0.409 11 A N 6.338 129.065 122.820 -0.154 0.000 2.410 11 A HA 0.146 4.466 4.320 0.000 0.000 0.292 11 A C 1.336 178.877 177.584 -0.071 0.000 1.232 11 A CA -0.202 51.771 52.037 -0.107 0.000 0.893 11 A CB 0.005 18.953 19.000 -0.087 0.000 1.131 11 A HN 0.824 nan 8.150 nan 0.000 0.530 12 L N 1.680 122.870 121.223 -0.055 0.000 2.416 12 L HA 0.042 4.382 4.340 0.000 0.000 0.216 12 L C 1.481 178.328 176.870 -0.038 0.000 1.098 12 L CA 0.402 55.233 54.840 -0.014 0.000 0.840 12 L CB -0.138 41.938 42.059 0.027 0.000 0.981 12 L HN 0.659 nan 8.230 nan 0.000 0.462 13 S N -0.518 115.134 115.700 -0.080 0.000 4.093 13 S HA 0.051 4.521 4.470 0.000 0.000 0.213 13 S C -0.055 174.423 174.600 -0.204 0.000 1.039 13 S CA -0.355 57.767 58.200 -0.131 0.000 1.687 13 S CB 0.129 63.253 63.200 -0.127 0.000 0.882 13 S HN 0.363 nan 8.310 nan 0.000 0.701 14 D N 1.351 121.853 120.400 0.169 0.000 2.937 14 D HA 0.005 4.645 4.640 0.000 0.000 0.218 14 D C -0.718 175.831 176.300 0.416 0.000 1.082 14 D CA 0.705 54.798 54.000 0.156 0.000 1.387 14 D CB -1.304 39.512 40.800 0.027 0.000 1.187 14 D HN 0.104 nan 8.370 nan 0.000 0.449 15 F N -0.305 119.596 119.950 -0.082 0.000 2.619 15 F HA 0.391 4.918 4.527 0.000 0.000 0.308 15 F C 0.121 175.847 175.800 -0.124 0.000 1.097 15 F CA -1.252 56.678 58.000 -0.117 0.000 0.953 15 F CB 1.776 40.726 39.000 -0.084 0.000 1.287 15 F HN -0.033 nan 8.300 nan 0.000 0.446 16 S N 0.525 116.240 115.700 0.025 0.000 2.648 16 S HA 0.572 5.042 4.470 0.000 0.000 0.305 16 S C -2.473 172.108 174.600 -0.032 0.000 1.094 16 S CA -1.739 56.443 58.200 -0.030 0.000 0.983 16 S CB 2.018 65.115 63.200 -0.172 0.000 1.101 16 S HN 0.346 nan 8.310 nan 0.000 0.514 17 P HA -0.188 nan 4.420 nan 0.000 0.225 17 P C 0.726 177.974 177.300 -0.086 0.000 1.138 17 P CA 1.085 64.168 63.100 -0.028 0.000 0.784 17 P CB -0.289 31.414 31.700 0.006 0.000 0.753 18 E N 0.135 120.280 120.200 -0.091 0.000 2.431 18 E HA -0.269 4.081 4.350 0.000 0.000 0.223 18 E C 1.030 177.513 176.600 -0.195 0.000 1.242 18 E CA 0.547 56.884 56.400 -0.104 0.000 1.008 18 E CB -1.481 28.171 29.700 -0.080 0.000 0.986 18 E HN 0.346 nan 8.360 nan 0.000 0.691 19 G N 0.751 109.438 108.800 -0.188 0.000 2.422 19 G HA2 -0.311 3.649 3.960 0.000 0.000 0.301 19 G HA3 -0.311 3.649 3.960 0.000 0.000 0.301 19 G C -0.304 174.696 174.900 0.166 0.000 0.981 19 G CA 1.124 46.180 45.100 -0.073 0.000 0.994 19 G HN 0.667 nan 8.290 nan 0.000 0.514 20 H N -1.795 117.210 119.070 -0.109 0.000 2.771 20 H HA 0.607 5.163 4.556 0.000 0.000 0.367 20 H C -0.012 175.075 175.328 -0.401 0.000 1.172 20 H CA -1.278 54.612 56.048 -0.263 0.000 1.186 20 H CB 1.883 31.340 29.762 -0.507 0.000 1.790 20 H HN 0.099 nan 8.280 nan 0.000 0.556 21 I N 3.134 123.551 120.570 -0.256 0.000 2.555 21 I HA 0.008 4.178 4.170 0.000 0.000 0.275 21 I C 0.034 175.970 176.117 -0.302 0.000 1.082 21 I CA -0.261 60.840 61.300 -0.332 0.000 1.167 21 I CB 0.346 38.153 38.000 -0.321 0.000 1.312 21 I HN 0.548 nan 8.210 nan 0.000 0.493 22 F N 1.965 121.774 119.950 -0.236 0.000 2.115 22 F HA -0.255 4.272 4.527 0.000 0.000 0.300 22 F C 2.516 177.840 175.800 -0.794 0.000 1.092 22 F CA 1.352 58.998 58.000 -0.590 0.000 1.245 22 F CB -0.505 38.098 39.000 -0.661 0.000 0.995 22 F HN 0.479 nan 8.300 nan 0.000 0.481 23 Q N 0.097 119.737 119.800 -0.267 0.000 2.135 23 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 23 Q C 2.595 178.559 176.000 -0.061 0.000 0.981 23 Q CA 1.315 57.034 55.803 -0.140 0.000 0.856 23 Q CB -0.808 27.901 28.738 -0.048 0.000 0.902 23 Q HN 0.341 nan 8.270 nan 0.000 0.425 24 V N 0.384 120.249 119.914 -0.081 0.000 2.453 24 V HA -0.192 3.928 4.120 0.000 0.000 0.247 24 V C 2.130 178.229 176.094 0.009 0.000 1.048 24 V CA 1.596 63.881 62.300 -0.025 0.000 1.049 24 V CB -0.381 31.410 31.823 -0.052 0.000 0.672 24 V HN 0.302 nan 8.190 nan 0.000 0.457 25 E N -0.616 119.572 120.200 -0.020 0.000 2.051 25 E HA -0.194 4.156 4.350 0.000 0.000 0.192 25 E C 2.206 178.940 176.600 0.223 0.000 0.991 25 E CA 1.434 57.877 56.400 0.071 0.000 0.799 25 E CB -0.138 29.621 29.700 0.098 0.000 0.748 25 E HN 0.642 nan 8.360 nan 0.000 0.449 26 Y N -0.040 120.318 120.300 0.096 0.000 2.352 26 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 26 Y C 2.137 178.064 175.900 0.046 0.000 1.136 26 Y CA 0.641 58.779 58.100 0.063 0.000 1.227 26 Y CB -1.153 37.343 38.460 0.060 0.000 0.991 26 Y HN 0.089 nan 8.280 nan 0.000 0.545 27 A N 0.200 123.140 122.820 0.199 0.000 1.902 27 A HA -0.163 4.157 4.320 0.000 0.000 0.217 27 A C 2.421 180.069 177.584 0.107 0.000 1.181 27 A CA 1.436 53.549 52.037 0.126 0.000 0.623 27 A CB -1.119 17.938 19.000 0.095 0.000 0.818 27 A HN 0.435 nan 8.150 nan 0.000 0.443 28 L N -0.491 120.794 121.223 0.103 0.000 2.042 28 L HA -0.197 4.143 4.340 0.000 0.000 0.210 28 L C 2.604 179.519 176.870 0.074 0.000 1.076 28 L CA 1.312 56.199 54.840 0.078 0.000 0.749 28 L CB -0.429 41.671 42.059 0.069 0.000 0.893 28 L HN 0.353 nan 8.230 nan 0.000 0.432 29 E N -0.065 120.193 120.200 0.097 0.000 2.160 29 E HA -0.226 4.124 4.350 0.000 0.000 0.195 29 E C 2.214 178.840 176.600 0.043 0.000 0.991 29 E CA 1.324 57.761 56.400 0.063 0.000 0.810 29 E CB -0.264 29.468 29.700 0.053 0.000 0.742 29 E HN 0.513 nan 8.360 nan 0.000 0.466 30 A N 0.747 123.602 122.820 0.058 0.000 2.015 30 A HA -0.093 4.227 4.320 0.000 0.000 0.219 30 A C 2.550 180.163 177.584 0.049 0.000 1.163 30 A CA 1.089 53.155 52.037 0.049 0.000 0.646 30 A CB -0.335 18.701 19.000 0.060 0.000 0.806 30 A HN 0.141 nan 8.150 nan 0.000 0.448 31 V N 0.173 120.118 119.914 0.052 0.000 2.379 31 V HA -0.218 3.902 4.120 0.000 0.000 0.245 31 V C 2.319 178.424 176.094 0.019 0.000 1.044 31 V CA 2.107 64.434 62.300 0.045 0.000 1.036 31 V CB -0.622 31.226 31.823 0.042 0.000 0.664 31 V HN 0.537 nan 8.190 nan 0.000 0.453 32 K N 0.227 120.637 120.400 0.016 0.000 2.147 32 K HA -0.194 4.126 4.320 0.000 0.000 0.205 32 K C 2.320 178.917 176.600 -0.005 0.000 1.049 32 K CA 1.417 57.705 56.287 0.001 0.000 0.936 32 K CB -0.235 32.269 32.500 0.007 0.000 0.722 32 K HN 0.313 nan 8.250 nan 0.000 0.446 33 R N 1.422 121.923 120.500 0.001 0.000 2.236 33 R HA -0.024 4.316 4.340 0.000 0.000 0.208 33 R C 0.762 177.058 176.300 -0.007 0.000 1.036 33 R CA 0.407 56.504 56.100 -0.004 0.000 1.001 33 R CB -0.069 30.230 30.300 -0.001 0.000 0.896 33 R HN 0.120 nan 8.270 nan 0.000 0.464 34 G N 0.447 109.246 108.800 -0.002 0.000 2.606 34 G HA2 0.073 4.033 3.960 0.000 0.000 0.252 34 G HA3 0.073 4.033 3.960 0.000 0.000 0.252 34 G C -0.255 174.615 174.900 -0.049 0.000 1.206 34 G CA -0.055 45.037 45.100 -0.013 0.000 0.861 34 G HN 0.369 nan 8.290 nan 0.000 0.561 35 T N -2.384 112.123 114.554 -0.079 0.000 2.855 35 T HA 0.133 4.483 4.350 0.000 0.000 0.314 35 T C 0.677 175.306 174.700 -0.119 0.000 1.077 35 T CA -0.490 61.550 62.100 -0.100 0.000 1.095 35 T CB 0.614 69.408 68.868 -0.125 0.000 0.987 35 T HN 0.655 nan 8.240 nan 0.000 0.546 36 C N 2.557 121.792 119.300 -0.108 0.000 2.605 36 C HA 0.718 5.178 4.460 0.000 0.000 0.404 36 C C 0.526 175.434 174.990 -0.137 0.000 1.284 36 C CA 0.199 59.151 59.018 -0.111 0.000 2.199 36 C CB -1.312 26.372 27.740 -0.095 0.000 2.647 36 C HN 1.192 nan 8.230 nan 0.000 0.604 37 A N 4.675 127.413 122.820 -0.137 0.000 2.422 37 A HA 0.762 5.082 4.320 0.000 0.000 0.302 37 A C -1.002 176.506 177.584 -0.126 0.000 1.041 37 A CA -0.423 51.528 52.037 -0.144 0.000 0.708 37 A CB 1.549 20.448 19.000 -0.169 0.000 1.257 37 A HN 1.510 nan 8.150 nan 0.000 0.414 38 V N 0.907 120.755 119.914 -0.111 0.000 3.007 38 V HA 0.949 5.069 4.120 0.000 0.000 0.311 38 V C -0.153 175.892 176.094 -0.081 0.000 1.120 38 V CA 0.377 62.617 62.300 -0.100 0.000 0.980 38 V CB 2.376 34.150 31.823 -0.082 0.000 1.033 38 V HN 1.767 nan 8.190 nan 0.000 0.429 39 G N 3.486 112.239 108.800 -0.079 0.000 2.732 39 G HA2 0.648 4.608 3.960 0.000 0.000 0.295 39 G HA3 0.648 4.608 3.960 0.000 0.000 0.295 39 G C -1.333 173.542 174.900 -0.041 0.000 1.456 39 G CA 0.002 45.069 45.100 -0.055 0.000 1.050 39 G HN 1.544 nan 8.290 nan 0.000 0.525 40 V N -0.191 119.723 119.914 0.000 0.000 2.638 40 V HA 0.810 4.930 4.120 0.000 0.000 0.306 40 V C -0.417 175.729 176.094 0.087 0.000 1.052 40 V CA -1.375 60.948 62.300 0.039 0.000 0.885 40 V CB 1.613 33.516 31.823 0.133 0.000 0.999 40 V HN 0.884 nan 8.190 nan 0.000 0.424 41 K N 3.721 124.183 120.400 0.104 0.000 2.183 41 K HA 0.794 5.114 4.320 0.000 0.000 0.274 41 K C 0.395 177.129 176.600 0.224 0.000 1.009 41 K CA -0.164 56.194 56.287 0.118 0.000 0.888 41 K CB 1.902 34.424 32.500 0.037 0.000 1.078 41 K HN 0.908 nan 8.250 nan 0.000 0.459 42 G N 1.621 110.522 108.800 0.168 0.000 2.582 42 G HA2 0.031 3.991 3.960 0.000 0.000 0.232 42 G HA3 0.031 3.991 3.960 0.000 0.000 0.232 42 G C 0.124 175.102 174.900 0.129 0.000 1.458 42 G CA -0.534 44.653 45.100 0.144 0.000 1.062 42 G HN 0.703 nan 8.290 nan 0.000 0.566 43 K N 0.070 120.532 120.400 0.104 0.000 2.361 43 K HA 0.042 4.362 4.320 0.000 0.000 0.194 43 K C 0.377 177.060 176.600 0.137 0.000 1.032 43 K CA 0.582 56.928 56.287 0.098 0.000 1.048 43 K CB 0.066 32.601 32.500 0.057 0.000 0.842 43 K HN 0.584 nan 8.250 nan 0.000 0.526 44 N N 0.020 118.823 118.700 0.171 0.000 2.423 44 N HA 0.041 4.781 4.740 0.000 0.000 0.262 44 N C -0.638 175.049 175.510 0.295 0.000 1.467 44 N CA -0.250 52.919 53.050 0.197 0.000 0.847 44 N CB -0.759 37.779 38.487 0.085 0.000 1.394 44 N HN 0.200 nan 8.380 nan 0.000 0.495 45 C N -2.354 117.189 119.300 0.405 0.000 3.176 45 C HA 0.793 5.253 4.460 0.000 0.000 0.343 45 C C -1.481 173.649 174.990 0.233 0.000 1.332 45 C CA -0.704 58.575 59.018 0.435 0.000 1.200 45 C CB 1.146 29.028 27.740 0.236 0.000 1.440 45 C HN -0.042 nan 8.230 nan 0.000 0.458 46 V N 0.655 120.667 119.914 0.163 0.000 2.925 46 V HA 0.870 4.990 4.120 0.000 0.000 0.311 46 V C -0.541 175.590 176.094 0.061 0.000 1.104 46 V CA -0.474 61.855 62.300 0.049 0.000 0.954 46 V CB 1.756 33.541 31.823 -0.064 0.000 1.022 46 V HN 1.004 nan 8.190 nan 0.000 0.427 47 V N 4.341 124.278 119.914 0.038 0.000 2.789 47 V HA 0.595 4.715 4.120 0.000 0.000 0.311 47 V C -0.747 175.343 176.094 -0.008 0.000 1.073 47 V CA -0.577 61.733 62.300 0.017 0.000 0.921 47 V CB 2.091 33.922 31.823 0.013 0.000 1.009 47 V HN 0.654 nan 8.190 nan 0.000 0.426 48 L N 3.241 124.450 121.223 -0.023 0.000 2.381 48 L HA 0.850 5.190 4.340 0.000 0.000 0.274 48 L C 0.319 177.154 176.870 -0.059 0.000 0.988 48 L CA -0.354 54.462 54.840 -0.040 0.000 0.824 48 L CB 2.088 44.126 42.059 -0.035 0.000 1.263 48 L HN 0.817 nan 8.230 nan 0.000 0.410 49 G N 1.680 110.437 108.800 -0.072 0.000 2.482 49 G HA2 0.675 4.635 3.960 0.000 0.000 0.317 49 G HA3 0.675 4.635 3.960 0.000 0.000 0.317 49 G C -1.289 173.550 174.900 -0.101 0.000 1.241 49 G CA -0.306 44.742 45.100 -0.086 0.000 0.967 49 G HN 0.621 nan 8.290 nan 0.000 0.482 50 C N 0.723 119.959 119.300 -0.107 0.000 2.783 50 C HA 0.614 5.074 4.460 0.000 0.000 0.312 50 C C 0.026 174.948 174.990 -0.114 0.000 1.182 50 C CA -1.033 57.908 59.018 -0.128 0.000 1.432 50 C CB 1.458 29.103 27.740 -0.159 0.000 1.933 50 C HN 0.972 nan 8.230 nan 0.000 0.473 51 E N 1.454 121.585 120.200 -0.116 0.000 2.319 51 E HA 0.607 4.957 4.350 0.000 0.000 0.268 51 E C -0.830 175.715 176.600 -0.093 0.000 1.050 51 E CA -0.576 55.767 56.400 -0.095 0.000 0.878 51 E CB 0.987 30.634 29.700 -0.088 0.000 1.066 51 E HN 0.565 nan 8.360 nan 0.000 0.406 52 R N 2.043 122.500 120.500 -0.072 0.000 2.310 52 R HA 0.279 4.619 4.340 0.000 0.000 0.324 52 R C 0.115 176.385 176.300 -0.050 0.000 0.955 52 R CA -0.791 55.272 56.100 -0.061 0.000 0.830 52 R CB 1.514 31.785 30.300 -0.048 0.000 1.154 52 R HN 0.494 nan 8.270 nan 0.000 0.458 53 R N 0.741 121.212 120.500 -0.048 0.000 2.919 53 R HA -0.063 4.277 4.340 0.000 0.000 0.271 53 R C -0.046 176.237 176.300 -0.029 0.000 0.995 53 R CA 0.808 56.885 56.100 -0.037 0.000 1.158 53 R CB 0.453 30.734 30.300 -0.032 0.000 1.071 53 R HN 0.531 nan 8.270 nan 0.000 0.476 54 S N -0.700 114.986 115.700 -0.024 0.000 2.960 54 S HA 0.048 4.518 4.470 0.000 0.000 0.256 54 S C 0.764 175.354 174.600 -0.016 0.000 1.017 54 S CA -0.299 57.889 58.200 -0.020 0.000 1.144 54 S CB 0.823 64.011 63.200 -0.020 0.000 1.109 54 S HN 0.705 nan 8.310 nan 0.000 0.638 55 T N 2.353 116.898 114.554 -0.015 0.000 2.897 55 T HA 0.028 4.378 4.350 0.000 0.000 0.271 55 T C 0.148 174.842 174.700 -0.010 0.000 1.084 55 T CA 1.109 63.201 62.100 -0.012 0.000 1.123 55 T CB -0.031 68.830 68.868 -0.011 0.000 0.865 55 T HN 0.137 nan 8.240 nan 0.000 0.496 56 L N 0.707 121.925 121.223 -0.010 0.000 2.526 56 L HA 0.527 4.867 4.340 0.000 0.000 0.263 56 L C -0.730 176.135 176.870 -0.009 0.000 0.943 56 L CA -0.849 53.987 54.840 -0.008 0.000 0.859 56 L CB 2.162 44.218 42.059 -0.006 0.000 1.313 56 L HN -0.170 nan 8.230 nan 0.000 0.406 57 K N 4.065 124.460 120.400 -0.008 0.000 2.578 57 K HA 0.619 4.939 4.320 0.000 0.000 0.250 57 K C -0.885 175.712 176.600 -0.006 0.000 0.955 57 K CA -0.363 55.919 56.287 -0.008 0.000 0.825 57 K CB 1.599 34.093 32.500 -0.009 0.000 1.151 57 K HN 0.498 nan 8.250 nan 0.000 0.432 58 L N 3.094 124.314 121.223 -0.005 0.000 4.886 58 L HA 0.036 4.376 4.340 0.000 0.000 0.518 58 L C -0.733 176.136 176.870 -0.003 0.000 0.845 58 L CA 0.349 55.187 54.840 -0.004 0.000 2.020 58 L CB -0.357 41.700 42.059 -0.003 0.000 1.591 58 L HN 0.634 nan 8.230 nan 0.000 0.535 59 Q N -0.510 119.288 119.800 -0.003 0.000 2.407 59 Q HA 0.355 4.695 4.340 0.000 0.000 0.214 59 Q C -0.341 175.658 176.000 -0.001 0.000 1.043 59 Q CA -0.257 55.544 55.803 -0.002 0.000 0.983 59 Q CB 0.840 29.576 28.738 -0.003 0.000 1.211 59 Q HN 0.105 nan 8.270 nan 0.000 0.564 60 D N 0.865 121.265 120.400 0.000 0.000 2.479 60 D HA 0.056 4.696 4.640 0.000 0.000 0.247 60 D C -0.276 176.024 176.300 0.001 0.000 1.119 60 D CA -0.423 53.577 54.000 0.001 0.000 0.922 60 D CB 0.343 41.144 40.800 0.002 0.000 1.014 60 D HN 0.552 nan 8.370 nan 0.000 0.510 61 T N 1.828 116.381 114.554 -0.001 0.000 4.132 61 T HA -0.124 4.226 4.350 0.000 0.000 0.266 61 T C 2.212 176.912 174.700 0.001 0.000 1.069 61 T CA 0.261 62.360 62.100 -0.002 0.000 1.318 61 T CB -1.516 67.349 68.868 -0.005 0.000 1.136 61 T HN 0.633 nan 8.240 nan 0.000 0.610 62 I N -1.445 119.128 120.570 0.006 0.000 2.811 62 I HA -0.329 3.841 4.170 0.000 0.000 0.229 62 I C 0.895 177.019 176.117 0.011 0.000 0.854 62 I CA 1.604 62.910 61.300 0.009 0.000 1.230 62 I CB -2.715 35.289 38.000 0.008 0.000 0.953 62 I HN 0.260 nan 8.210 nan 0.000 0.389 63 T N 5.436 119.996 114.554 0.010 0.000 2.765 63 T HA 0.064 4.414 4.350 0.000 0.000 0.275 63 T C -1.778 172.932 174.700 0.018 0.000 1.007 63 T CA -0.306 61.802 62.100 0.013 0.000 1.175 63 T CB -0.429 68.444 68.868 0.008 0.000 0.993 63 T HN 0.466 nan 8.240 nan 0.000 0.510 64 P HA 0.039 nan 4.420 nan 0.000 0.261 64 P C 0.122 177.447 177.300 0.041 0.000 1.173 64 P CA -0.157 62.967 63.100 0.040 0.000 0.760 64 P CB 0.422 32.156 31.700 0.056 0.000 0.783 65 S N 2.204 117.926 115.700 0.037 0.000 2.645 65 S HA 0.258 4.728 4.470 0.000 0.000 0.266 65 S C 1.082 175.702 174.600 0.034 0.000 1.258 65 S CA -0.412 57.800 58.200 0.019 0.000 0.990 65 S CB 1.263 64.469 63.200 0.010 0.000 0.967 65 S HN 0.237 nan 8.310 nan 0.000 0.556 66 K N -0.176 120.208 120.400 -0.027 0.000 2.305 66 K HA 0.314 4.634 4.320 0.000 0.000 0.199 66 K C -0.266 176.317 176.600 -0.028 0.000 1.047 66 K CA 0.301 56.528 56.287 -0.099 0.000 0.976 66 K CB -0.111 32.252 32.500 -0.229 0.000 0.765 66 K HN 0.534 nan 8.250 nan 0.000 0.474 67 V N 1.093 121.008 119.914 0.002 0.000 2.398 67 V HA 0.356 4.476 4.120 0.000 0.000 0.286 67 V C -0.346 175.778 176.094 0.049 0.000 1.026 67 V CA -0.762 61.552 62.300 0.023 0.000 0.868 67 V CB 1.609 33.430 31.823 -0.003 0.000 0.982 67 V HN -0.004 nan 8.190 nan 0.000 0.443 68 S N 3.799 119.539 115.700 0.066 0.000 2.578 68 S HA 0.584 5.054 4.470 0.000 0.000 0.301 68 S C -0.506 174.111 174.600 0.029 0.000 1.091 68 S CA -0.968 57.262 58.200 0.051 0.000 1.032 68 S CB 1.682 64.918 63.200 0.059 0.000 1.064 68 S HN 0.650 nan 8.310 nan 0.000 0.508 69 K N 1.843 122.257 120.400 0.023 0.000 2.240 69 K HA 0.382 4.702 4.320 0.000 0.000 0.271 69 K C 0.241 176.845 176.600 0.007 0.000 1.018 69 K CA -0.558 55.737 56.287 0.015 0.000 0.874 69 K CB 0.804 33.319 32.500 0.025 0.000 1.098 69 K HN 0.376 nan 8.250 nan 0.000 0.458 70 I N 0.839 121.401 120.570 -0.013 0.000 2.585 70 I HA 0.009 4.179 4.170 0.000 0.000 0.254 70 I C 0.727 176.842 176.117 -0.003 0.000 1.129 70 I CA 1.151 62.441 61.300 -0.017 0.000 1.455 70 I CB -0.458 37.518 38.000 -0.041 0.000 1.111 70 I HN 0.669 nan 8.210 nan 0.000 0.433 71 D N -1.243 119.152 120.400 -0.007 0.000 2.752 71 D HA 0.168 4.808 4.640 0.000 0.000 0.313 71 D C 0.934 177.294 176.300 0.099 0.000 1.225 71 D CA 0.357 54.395 54.000 0.064 0.000 0.976 71 D CB 1.428 42.305 40.800 0.129 0.000 1.443 71 D HN -0.078 nan 8.370 nan 0.000 0.515 72 S N -0.481 115.337 115.700 0.196 0.000 2.423 72 S HA -0.183 4.287 4.470 0.000 0.000 0.231 72 S C 1.397 176.134 174.600 0.228 0.000 1.014 72 S CA 1.402 59.707 58.200 0.174 0.000 0.965 72 S CB -0.541 62.741 63.200 0.137 0.000 0.785 72 S HN 0.631 nan 8.310 nan 0.000 0.495 73 H N 0.001 119.110 119.070 0.065 0.000 2.652 73 H HA 0.569 5.125 4.556 0.000 0.000 0.274 73 H C -0.205 175.188 175.328 0.109 0.000 1.021 73 H CA -0.422 55.688 56.048 0.103 0.000 1.187 73 H CB -0.498 29.331 29.762 0.111 0.000 1.505 73 H HN 0.313 nan 8.280 nan 0.000 0.530 74 V N 1.761 121.527 119.914 -0.247 0.000 2.760 74 V HA 0.460 4.580 4.120 0.000 0.000 0.309 74 V C -0.087 175.954 176.094 -0.088 0.000 1.077 74 V CA -0.972 61.195 62.300 -0.222 0.000 0.910 74 V CB 2.140 33.734 31.823 -0.382 0.000 1.008 74 V HN 0.230 nan 8.190 nan 0.000 0.424 75 V N 2.355 122.242 119.914 -0.044 0.000 3.001 75 V HA 0.870 4.990 4.120 0.000 0.000 0.314 75 V C -0.875 175.215 176.094 -0.007 0.000 1.099 75 V CA -1.016 61.277 62.300 -0.012 0.000 0.989 75 V CB 2.153 33.980 31.823 0.008 0.000 1.040 75 V HN 0.894 nan 8.190 nan 0.000 0.434 76 L N 2.709 123.940 121.223 0.013 0.000 2.476 76 L HA 0.842 5.182 4.340 0.000 0.000 0.269 76 L C -0.226 176.692 176.870 0.080 0.000 0.965 76 L CA -0.024 54.834 54.840 0.030 0.000 0.845 76 L CB 2.016 44.081 42.059 0.011 0.000 1.259 76 L HN 1.091 nan 8.230 nan 0.000 0.403 77 S N 3.260 119.004 115.700 0.073 0.000 2.664 77 S HA 0.883 5.353 4.470 0.000 0.000 0.304 77 S C -0.616 174.074 174.600 0.150 0.000 1.099 77 S CA -0.590 57.657 58.200 0.078 0.000 1.003 77 S CB 1.856 65.035 63.200 -0.035 0.000 1.092 77 S HN 0.717 nan 8.310 nan 0.000 0.525 78 F N -1.778 118.142 119.950 -0.049 0.000 2.711 78 F HA 0.866 5.393 4.527 -0.000 0.000 0.313 78 F C -1.114 174.659 175.800 -0.046 0.000 1.141 78 F CA -0.919 57.050 58.000 -0.052 0.000 0.941 78 F CB 1.288 40.259 39.000 -0.048 0.000 1.349 78 F HN 0.533 nan 8.300 nan 0.000 0.464 79 S N 0.576 116.328 115.700 0.087 0.000 2.614 79 S HA 0.872 5.342 4.470 0.000 0.000 0.288 79 S C -0.161 174.555 174.600 0.192 0.000 1.137 79 S CA -0.101 58.100 58.200 0.003 0.000 0.992 79 S CB 1.121 64.295 63.200 -0.043 0.000 1.026 79 S HN 1.579 nan 8.310 nan 0.000 0.486 80 G N 1.902 110.821 108.800 0.199 0.000 2.291 80 G HA2 0.086 4.046 3.960 0.000 0.000 0.249 80 G HA3 0.086 4.046 3.960 0.000 0.000 0.249 80 G C -1.797 173.234 174.900 0.218 0.000 1.340 80 G CA -1.112 44.101 45.100 0.188 0.000 1.017 80 G HN 0.653 nan 8.290 nan 0.000 0.470 81 L N 1.628 122.942 121.223 0.151 0.000 2.367 81 L HA 0.259 4.598 4.340 0.000 0.000 0.275 81 L C 1.607 178.547 176.870 0.116 0.000 1.129 81 L CA -0.259 54.648 54.840 0.110 0.000 0.839 81 L CB 0.649 42.738 42.059 0.050 0.000 1.133 81 L HN 0.683 nan 8.230 nan 0.000 0.453 82 N N 2.384 121.173 118.700 0.148 0.000 2.080 82 N HA -0.152 4.588 4.740 0.000 0.000 0.189 82 N C 1.896 177.384 175.510 -0.037 0.000 1.036 82 N CA 1.073 54.196 53.050 0.121 0.000 0.846 82 N CB 0.009 38.608 38.487 0.186 0.000 1.015 82 N HN 0.837 nan 8.380 nan 0.000 0.423 83 A N 1.751 124.568 122.820 -0.005 0.000 1.927 83 A HA -0.255 4.065 4.320 0.000 0.000 0.220 83 A C 1.625 179.179 177.584 -0.050 0.000 1.185 83 A CA 2.055 54.077 52.037 -0.025 0.000 0.639 83 A CB -0.558 18.432 19.000 -0.015 0.000 0.820 83 A HN 0.204 nan 8.150 nan 0.000 0.451 84 D N -0.383 119.988 120.400 -0.048 0.000 2.144 84 D HA -0.106 4.534 4.640 0.000 0.000 0.200 84 D C 2.480 178.748 176.300 -0.054 0.000 0.978 84 D CA 1.677 55.677 54.000 -0.001 0.000 0.833 84 D CB -0.388 40.444 40.800 0.054 0.000 0.961 84 D HN 0.613 nan 8.370 nan 0.000 0.470 85 S N 0.541 116.056 115.700 -0.308 0.000 2.399 85 S HA -0.166 4.304 4.470 0.000 0.000 0.231 85 S C 1.912 176.290 174.600 -0.369 0.000 1.022 85 S CA 0.599 58.432 58.200 -0.611 0.000 0.983 85 S CB -0.219 61.984 63.200 -1.661 0.000 0.803 85 S HN 0.169 nan 8.310 nan 0.000 0.480 86 R N 0.556 120.920 120.500 -0.226 0.000 2.080 86 R HA -0.031 4.309 4.340 0.000 0.000 0.236 86 R C 2.192 178.446 176.300 -0.076 0.000 1.137 86 R CA 1.681 57.710 56.100 -0.118 0.000 0.943 86 R CB -0.865 29.399 30.300 -0.060 0.000 0.846 86 R HN 0.410 nan 8.270 nan 0.000 0.431 87 I N 1.186 121.738 120.570 -0.029 0.000 2.194 87 I HA -0.270 3.900 4.170 0.000 0.000 0.246 87 I C 2.359 178.454 176.117 -0.036 0.000 1.093 87 I CA 1.401 62.719 61.300 0.029 0.000 1.355 87 I CB -0.474 37.614 38.000 0.146 0.000 1.046 87 I HN 0.138 nan 8.210 nan 0.000 0.413 88 L N -0.638 120.490 121.223 -0.158 0.000 2.044 88 L HA -0.164 4.176 4.340 0.000 0.000 0.205 88 L C 2.478 179.241 176.870 -0.177 0.000 1.075 88 L CA 1.272 55.924 54.840 -0.313 0.000 0.747 88 L CB -0.432 41.329 42.059 -0.496 0.000 0.903 88 L HN 0.172 nan 8.230 nan 0.000 0.435 89 I N -0.195 120.283 120.570 -0.154 0.000 2.264 89 I HA -0.290 3.880 4.170 0.000 0.000 0.248 89 I C 2.552 178.646 176.117 -0.038 0.000 1.111 89 I CA 1.062 62.308 61.300 -0.089 0.000 1.382 89 I CB -0.201 37.749 38.000 -0.084 0.000 1.060 89 I HN 0.294 nan 8.210 nan 0.000 0.418 90 E N 1.870 122.053 120.200 -0.029 0.000 2.007 90 E HA -0.223 4.127 4.350 0.000 0.000 0.194 90 E C 2.069 178.687 176.600 0.031 0.000 0.999 90 E CA 1.703 58.106 56.400 0.004 0.000 0.811 90 E CB -0.118 29.589 29.700 0.012 0.000 0.762 90 E HN 0.229 nan 8.360 nan 0.000 0.450 91 K N 0.082 120.513 120.400 0.051 0.000 2.127 91 K HA -0.215 4.105 4.320 0.000 0.000 0.208 91 K C 2.158 178.881 176.600 0.206 0.000 1.047 91 K CA 1.308 57.681 56.287 0.142 0.000 0.927 91 K CB -0.341 32.244 32.500 0.143 0.000 0.716 91 K HN 0.245 nan 8.250 nan 0.000 0.450 92 A N 1.608 124.510 122.820 0.137 0.000 1.873 92 A HA -0.159 4.161 4.320 0.000 0.000 0.215 92 A C 2.132 179.725 177.584 0.015 0.000 1.186 92 A CA 1.279 53.381 52.037 0.109 0.000 0.616 92 A CB -0.383 18.639 19.000 0.037 0.000 0.823 92 A HN 0.214 nan 8.150 nan 0.000 0.442 93 R N -0.740 119.768 120.500 0.012 0.000 2.081 93 R HA -0.076 4.264 4.340 0.000 0.000 0.235 93 R C 1.997 178.297 176.300 0.000 0.000 1.131 93 R CA 1.439 57.541 56.100 0.005 0.000 0.960 93 R CB -0.479 29.827 30.300 0.009 0.000 0.856 93 R HN 0.386 nan 8.270 nan 0.000 0.436 94 V N 0.850 120.766 119.914 0.003 0.000 2.427 94 V HA -0.204 3.916 4.120 0.000 0.000 0.248 94 V C 2.195 178.264 176.094 -0.042 0.000 1.051 94 V CA 1.924 64.222 62.300 -0.003 0.000 1.048 94 V CB -0.362 31.472 31.823 0.018 0.000 0.666 94 V HN 0.288 nan 8.190 nan 0.000 0.456 95 E N 0.994 121.123 120.200 -0.118 0.000 2.150 95 E HA -0.134 4.216 4.350 0.000 0.000 0.193 95 E C 2.079 178.624 176.600 -0.091 0.000 0.985 95 E CA 1.474 57.728 56.400 -0.243 0.000 0.814 95 E CB -0.421 28.814 29.700 -0.775 0.000 0.752 95 E HN 0.495 nan 8.360 nan 0.000 0.466 96 A N 0.552 123.343 122.820 -0.049 0.000 1.908 96 A HA -0.229 4.091 4.320 0.000 0.000 0.218 96 A C 2.144 179.756 177.584 0.046 0.000 1.181 96 A CA 1.723 53.768 52.037 0.013 0.000 0.627 96 A CB -0.536 18.475 19.000 0.019 0.000 0.818 96 A HN 0.259 nan 8.150 nan 0.000 0.445 97 Q N -0.559 119.256 119.800 0.025 0.000 2.083 97 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 97 Q C 2.485 178.498 176.000 0.021 0.000 0.969 97 Q CA 1.577 57.396 55.803 0.027 0.000 0.838 97 Q CB -0.877 27.871 28.738 0.015 0.000 0.900 97 Q HN 0.650 nan 8.270 nan 0.000 0.436 98 S N 0.275 115.981 115.700 0.008 0.000 2.383 98 S HA -0.215 4.255 4.470 0.000 0.000 0.229 98 S C 1.910 176.508 174.600 -0.002 0.000 1.030 98 S CA 1.319 59.517 58.200 -0.004 0.000 1.002 98 S CB -0.257 62.933 63.200 -0.017 0.000 0.829 98 S HN 0.473 nan 8.310 nan 0.000 0.467 99 H N 0.733 119.757 119.070 -0.078 0.000 2.389 99 H HA 0.080 4.636 4.556 0.000 0.000 0.299 99 H C 2.316 177.584 175.328 -0.100 0.000 1.081 99 H CA 1.538 57.514 56.048 -0.120 0.000 1.345 99 H CB -0.037 29.615 29.762 -0.183 0.000 1.393 99 H HN 0.382 nan 8.280 nan 0.000 0.520 100 R N -0.229 120.314 120.500 0.071 0.000 2.066 100 R HA -0.097 4.243 4.340 0.000 0.000 0.232 100 R C 2.563 178.835 176.300 -0.047 0.000 1.131 100 R CA 1.135 57.250 56.100 0.024 0.000 0.955 100 R CB -0.334 29.989 30.300 0.038 0.000 0.851 100 R HN 0.162 nan 8.270 nan 0.000 0.432 101 L N 0.474 121.674 121.223 -0.038 0.000 2.079 101 L HA -0.189 4.151 4.340 0.000 0.000 0.210 101 L C 2.186 179.012 176.870 -0.074 0.000 1.081 101 L CA 2.275 57.088 54.840 -0.046 0.000 0.752 101 L CB -0.490 41.551 42.059 -0.030 0.000 0.896 101 L HN 0.413 nan 8.230 nan 0.000 0.433 102 T N -5.207 109.278 114.554 -0.115 0.000 3.040 102 T HA 0.073 4.423 4.350 0.000 0.000 0.252 102 T C 1.458 176.046 174.700 -0.187 0.000 1.064 102 T CA 0.179 62.200 62.100 -0.132 0.000 1.110 102 T CB -0.023 68.769 68.868 -0.125 0.000 0.921 102 T HN 0.112 nan 8.240 nan 0.000 0.480 103 L N 0.721 121.767 121.223 -0.295 0.000 2.693 103 L HA 0.389 4.729 4.340 0.000 0.000 0.235 103 L C 0.518 177.275 176.870 -0.189 0.000 1.127 103 L CA 0.547 55.195 54.840 -0.320 0.000 0.914 103 L CB -0.966 40.694 42.059 -0.664 0.000 1.193 103 L HN 0.442 nan 8.230 nan 0.000 0.502 104 E N 1.498 121.617 120.200 -0.135 0.000 2.269 104 E HA -0.244 4.106 4.350 0.000 0.000 0.223 104 E C -0.414 176.154 176.600 -0.052 0.000 1.244 104 E CA 0.618 56.974 56.400 -0.074 0.000 0.713 104 E CB -0.755 28.909 29.700 -0.060 0.000 1.178 104 E HN 0.324 nan 8.360 nan 0.000 0.370 105 D N -0.935 119.446 120.400 -0.032 0.000 2.746 105 D HA 0.138 4.778 4.640 0.000 0.000 0.211 105 D C -2.734 173.637 176.300 0.118 0.000 1.242 105 D CA -1.274 52.736 54.000 0.016 0.000 0.790 105 D CB 1.420 42.230 40.800 0.018 0.000 1.744 105 D HN -0.232 nan 8.370 nan 0.000 0.520 106 P HA 0.079 nan 4.420 nan 0.000 0.269 106 P C 0.256 177.576 177.300 0.033 0.000 1.217 106 P CA -0.482 62.650 63.100 0.053 0.000 0.783 106 P CB 0.454 32.044 31.700 -0.183 0.000 0.898 107 V N -0.452 119.421 119.914 -0.069 0.000 2.843 107 V HA 0.255 4.375 4.120 0.000 0.000 0.305 107 V C 0.644 176.743 176.094 0.009 0.000 1.065 107 V CA -0.166 61.902 62.300 -0.386 0.000 1.116 107 V CB -0.497 31.176 31.823 -0.250 0.000 0.968 107 V HN 0.743 nan 8.190 nan 0.000 0.487 108 T N 1.203 115.731 114.554 -0.044 0.000 2.904 108 T HA 0.412 4.762 4.350 0.000 0.000 0.290 108 T C 1.084 175.821 174.700 0.062 0.000 1.018 108 T CA -0.114 62.035 62.100 0.080 0.000 1.075 108 T CB 1.424 70.339 68.868 0.079 0.000 0.986 108 T HN 0.595 nan 8.240 nan 0.000 0.523 109 V N 1.211 121.164 119.914 0.065 0.000 2.332 109 V HA -0.151 3.969 4.120 0.000 0.000 0.248 109 V C 2.921 178.958 176.094 -0.094 0.000 1.055 109 V CA 2.118 64.428 62.300 0.017 0.000 1.038 109 V CB -0.920 30.962 31.823 0.100 0.000 0.651 109 V HN 1.007 nan 8.190 nan 0.000 0.450 110 E N -0.256 119.880 120.200 -0.106 0.000 2.077 110 E HA -0.265 4.085 4.350 0.000 0.000 0.193 110 E C 2.168 178.587 176.600 -0.301 0.000 0.989 110 E CA 1.898 58.037 56.400 -0.434 0.000 0.800 110 E CB -0.309 29.328 29.700 -0.105 0.000 0.746 110 E HN 0.716 nan 8.360 nan 0.000 0.452 111 Y N 1.212 121.388 120.300 -0.207 0.000 2.114 111 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 111 Y C 2.366 178.153 175.900 -0.188 0.000 1.143 111 Y CA 1.654 59.649 58.100 -0.176 0.000 1.135 111 Y CB -0.500 37.858 38.460 -0.171 0.000 0.980 111 Y HN 0.061 nan 8.280 nan 0.000 0.499 112 L N -0.063 121.121 121.223 -0.065 0.000 2.079 112 L HA -0.227 4.113 4.340 0.000 0.000 0.210 112 L C 1.887 178.626 176.870 -0.217 0.000 1.081 112 L CA 2.595 57.373 54.840 -0.104 0.000 0.752 112 L CB -1.290 40.738 42.059 -0.053 0.000 0.896 112 L HN 0.394 nan 8.230 nan 0.000 0.433 113 T N -0.434 113.927 114.554 -0.320 0.000 2.701 113 T HA -0.222 4.128 4.350 0.000 0.000 0.263 113 T C 1.894 176.203 174.700 -0.652 0.000 1.040 113 T CA 1.588 63.436 62.100 -0.420 0.000 1.147 113 T CB -0.216 68.344 68.868 -0.513 0.000 0.865 113 T HN 0.317 nan 8.240 nan 0.000 0.426 114 R N -0.296 119.717 120.500 -0.812 0.000 2.139 114 R HA -0.175 4.165 4.340 0.000 0.000 0.243 114 R C 2.226 178.178 176.300 -0.579 0.000 1.145 114 R CA 1.370 56.931 56.100 -0.898 0.000 0.976 114 R CB -0.432 29.530 30.300 -0.562 0.000 0.866 114 R HN 0.511 nan 8.270 nan 0.000 0.449 115 Y N 0.118 120.040 120.300 -0.630 0.000 2.153 115 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 115 Y C 1.942 177.633 175.900 -0.347 0.000 1.127 115 Y CA 1.642 59.456 58.100 -0.475 0.000 1.131 115 Y CB -0.494 37.683 38.460 -0.471 0.000 0.995 115 Y HN -0.138 nan 8.280 nan 0.000 0.505 116 V N 1.072 120.727 119.914 -0.431 0.000 2.282 116 V HA -0.377 3.743 4.120 0.000 0.000 0.249 116 V C 2.750 178.566 176.094 -0.463 0.000 1.057 116 V CA 2.068 64.088 62.300 -0.467 0.000 1.032 116 V CB -1.856 29.789 31.823 -0.298 0.000 0.645 116 V HN 0.577 nan 8.190 nan 0.000 0.447 117 A N 0.613 123.183 122.820 -0.416 0.000 1.917 117 A HA -0.158 4.162 4.320 0.000 0.000 0.219 117 A C 2.440 179.873 177.584 -0.251 0.000 1.182 117 A CA 2.215 54.071 52.037 -0.301 0.000 0.633 117 A CB -1.342 17.439 19.000 -0.365 0.000 0.819 117 A HN 0.558 nan 8.150 nan 0.000 0.448 118 G N -0.529 108.081 108.800 -0.318 0.000 2.421 118 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 118 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 118 G C 1.533 176.304 174.900 -0.216 0.000 1.171 118 G CA 1.328 46.288 45.100 -0.233 0.000 0.775 118 G HN 0.342 nan 8.290 nan 0.000 0.543 119 V N 0.700 120.388 119.914 -0.378 0.000 2.252 119 V HA -0.328 3.792 4.120 0.000 0.000 0.249 119 V C 2.916 178.977 176.094 -0.055 0.000 1.056 119 V CA 2.480 64.627 62.300 -0.256 0.000 1.022 119 V CB -0.860 30.668 31.823 -0.491 0.000 0.641 119 V HN 0.450 nan 8.190 nan 0.000 0.445 120 Q N -0.666 118.995 119.800 -0.232 0.000 2.045 120 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 120 Q C 2.486 178.550 176.000 0.107 0.000 0.991 120 Q CA 1.972 57.732 55.803 -0.073 0.000 0.851 120 Q CB -0.396 28.242 28.738 -0.167 0.000 0.911 120 Q HN 0.569 nan 8.270 nan 0.000 0.418 121 Q N 1.281 121.097 119.800 0.027 0.000 2.045 121 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 121 Q C 2.033 178.078 176.000 0.075 0.000 0.991 121 Q CA 1.725 57.555 55.803 0.044 0.000 0.851 121 Q CB -0.252 28.495 28.738 0.015 0.000 0.911 121 Q HN 0.281 nan 8.270 nan 0.000 0.418 122 R N -0.928 119.623 120.500 0.084 0.000 2.103 122 R HA -0.198 4.142 4.340 0.000 0.000 0.242 122 R C 1.998 178.350 176.300 0.086 0.000 1.142 122 R CA 1.793 57.936 56.100 0.072 0.000 0.960 122 R CB -0.354 29.992 30.300 0.077 0.000 0.858 122 R HN 0.297 nan 8.270 nan 0.000 0.439 123 Y N -0.124 120.212 120.300 0.059 0.000 2.680 123 Y HA -0.094 4.456 4.550 -0.000 0.000 0.303 123 Y C 2.015 177.919 175.900 0.007 0.000 1.166 123 Y CA 1.472 59.607 58.100 0.057 0.000 1.344 123 Y CB 0.113 38.670 38.460 0.162 0.000 1.002 123 Y HN 0.247 nan 8.280 nan 0.000 0.537 124 T N -3.024 111.596 114.554 0.109 0.000 3.054 124 T HA 0.048 4.398 4.350 0.000 0.000 0.255 124 T C 0.763 175.428 174.700 -0.058 0.000 1.035 124 T CA 0.131 62.242 62.100 0.018 0.000 0.941 124 T CB -0.078 68.796 68.868 0.009 0.000 1.026 124 T HN 0.500 nan 8.240 nan 0.000 0.533 125 Q N 0.126 119.893 119.800 -0.056 0.000 2.052 125 Q HA 0.420 4.760 4.340 0.000 0.000 0.250 125 Q C -1.141 174.807 176.000 -0.087 0.000 0.851 125 Q CA -0.564 55.189 55.803 -0.084 0.000 1.029 125 Q CB 0.596 29.293 28.738 -0.069 0.000 1.274 125 Q HN 0.201 nan 8.270 nan 0.000 0.411 126 S N 0.091 115.724 115.700 -0.112 0.000 2.513 126 S HA 0.764 5.234 4.470 0.000 0.000 0.299 126 S C 0.188 174.704 174.600 -0.141 0.000 1.087 126 S CA -0.359 57.757 58.200 -0.141 0.000 1.012 126 S CB 1.682 64.750 63.200 -0.220 0.000 1.044 126 S HN 0.488 nan 8.310 nan 0.000 0.485 127 G N 0.367 109.087 108.800 -0.132 0.000 2.636 127 G HA2 0.424 4.384 3.960 0.000 0.000 0.246 127 G HA3 0.424 4.384 3.960 0.000 0.000 0.246 127 G C 1.132 175.950 174.900 -0.137 0.000 1.216 127 G CA 0.075 45.089 45.100 -0.143 0.000 0.854 127 G HN 1.542 nan 8.290 nan 0.000 0.572 128 G N -1.922 106.782 108.800 -0.160 0.000 2.200 128 G HA2 0.022 3.982 3.960 0.000 0.000 0.267 128 G HA3 0.022 3.982 3.960 0.000 0.000 0.267 128 G C 0.401 175.368 174.900 0.111 0.000 0.993 128 G CA 1.426 46.525 45.100 -0.001 0.000 0.701 128 G HN 2.093 nan 8.290 nan 0.000 0.524 129 V N -3.209 116.703 119.914 -0.002 0.000 2.962 129 V HA 0.941 5.061 4.120 0.000 0.000 0.313 129 V C -0.079 176.021 176.094 0.011 0.000 1.099 129 V CA -0.915 61.376 62.300 -0.014 0.000 0.971 129 V CB 1.838 33.561 31.823 -0.166 0.000 1.028 129 V HN 0.848 nan 8.190 nan 0.000 0.430 130 R N 2.480 122.998 120.500 0.029 0.000 2.540 130 R HA 0.789 5.129 4.340 0.000 0.000 0.287 130 R C -2.798 173.516 176.300 0.023 0.000 0.980 130 R CA -1.711 54.402 56.100 0.022 0.000 0.966 130 R CB 1.233 31.537 30.300 0.006 0.000 1.106 130 R HN 0.514 nan 8.270 nan 0.000 0.480 131 P HA -0.015 nan 4.420 nan 0.000 0.271 131 P C -1.002 176.274 177.300 -0.040 0.000 1.244 131 P CA -0.070 63.079 63.100 0.081 0.000 0.793 131 P CB 0.283 32.038 31.700 0.092 0.000 0.984 132 F N -0.180 119.731 119.950 -0.065 0.000 2.445 132 F HA 0.309 4.836 4.527 -0.000 0.000 0.359 132 F C 1.693 177.460 175.800 -0.056 0.000 1.101 132 F CA 0.193 58.122 58.000 -0.118 0.000 1.177 132 F CB 0.006 38.880 39.000 -0.210 0.000 1.110 132 F HN 0.243 nan 8.300 nan 0.000 0.522 133 G N 3.635 112.499 108.800 0.107 0.000 3.401 133 G HA2 0.417 4.377 3.960 0.000 0.000 0.251 133 G HA3 0.417 4.377 3.960 0.000 0.000 0.251 133 G C -0.645 174.317 174.900 0.104 0.000 0.960 133 G CA -0.015 45.140 45.100 0.091 0.000 1.900 133 G HN 0.423 nan 8.290 nan 0.000 0.645 134 V N -0.626 119.354 119.914 0.110 0.000 3.049 134 V HA 0.691 4.811 4.120 0.000 0.000 0.309 134 V C -0.420 175.708 176.094 0.056 0.000 1.148 134 V CA -0.860 61.493 62.300 0.089 0.000 0.990 134 V CB 2.297 34.124 31.823 0.006 0.000 1.039 134 V HN 0.220 nan 8.190 nan 0.000 0.430 135 S N 1.274 117.020 115.700 0.077 0.000 2.538 135 S HA 0.849 5.319 4.470 0.000 0.000 0.288 135 S C -0.399 174.235 174.600 0.056 0.000 1.108 135 S CA -0.315 57.906 58.200 0.036 0.000 0.971 135 S CB 1.849 65.060 63.200 0.018 0.000 1.041 135 S HN 1.108 nan 8.310 nan 0.000 0.483 136 T N 1.314 115.879 114.554 0.019 0.000 2.930 136 T HA 0.770 5.120 4.350 0.000 0.000 0.290 136 T C -0.971 173.735 174.700 0.011 0.000 1.052 136 T CA -0.833 61.288 62.100 0.035 0.000 1.017 136 T CB 0.898 69.766 68.868 0.000 0.000 1.137 136 T HN 0.427 nan 8.240 nan 0.000 0.511 137 L N 1.844 123.076 121.223 0.016 0.000 2.376 137 L HA 0.592 4.932 4.340 0.000 0.000 0.275 137 L C -0.999 175.886 176.870 0.025 0.000 0.987 137 L CA -0.915 53.925 54.840 0.000 0.000 0.828 137 L CB 1.572 43.607 42.059 -0.040 0.000 1.249 137 L HN 0.631 nan 8.230 nan 0.000 0.409 138 I N 3.181 123.785 120.570 0.057 0.000 2.418 138 I HA 0.736 4.906 4.170 0.000 0.000 0.287 138 I C -0.217 175.943 176.117 0.072 0.000 1.008 138 I CA -0.276 61.054 61.300 0.051 0.000 1.104 138 I CB 2.016 40.041 38.000 0.042 0.000 1.264 138 I HN 0.635 nan 8.210 nan 0.000 0.438 139 A N 4.260 127.090 122.820 0.016 0.000 2.539 139 A HA 1.022 5.342 4.320 0.000 0.000 0.296 139 A C -0.379 177.171 177.584 -0.057 0.000 1.073 139 A CA -0.176 51.850 52.037 -0.019 0.000 0.700 139 A CB 1.981 20.956 19.000 -0.043 0.000 1.296 139 A HN 0.934 nan 8.150 nan 0.000 0.405 140 G N -0.754 107.963 108.800 -0.139 0.000 2.360 140 G HA2 0.513 4.473 3.960 0.000 0.000 0.276 140 G HA3 0.513 4.473 3.960 0.000 0.000 0.276 140 G C -1.907 172.813 174.900 -0.300 0.000 1.256 140 G CA -0.592 44.442 45.100 -0.110 0.000 0.890 140 G HN 0.832 nan 8.290 nan 0.000 0.486 141 F N 1.112 121.130 119.950 0.114 0.000 2.518 141 F HA 0.455 4.982 4.527 0.000 0.000 0.323 141 F C -0.188 175.736 175.800 0.206 0.000 1.129 141 F CA -0.635 57.449 58.000 0.139 0.000 0.920 141 F CB 2.143 41.211 39.000 0.114 0.000 1.160 141 F HN 0.224 nan 8.300 nan 0.000 0.440 142 D N 3.916 124.502 120.400 0.310 0.000 2.419 142 D HA 0.049 4.689 4.640 0.000 0.000 0.236 142 D C -2.068 174.363 176.300 0.217 0.000 1.165 142 D CA -1.067 53.084 54.000 0.252 0.000 0.882 142 D CB 0.423 41.328 40.800 0.174 0.000 1.201 142 D HN 0.213 nan 8.370 nan 0.000 0.443 143 P HA -0.023 nan 4.420 nan 0.000 0.218 143 P C -0.684 176.637 177.300 0.036 0.000 1.473 143 P CA 0.916 64.017 63.100 0.002 0.000 0.957 143 P CB 0.006 31.673 31.700 -0.054 0.000 1.772 144 D N -0.188 120.263 120.400 0.085 0.000 4.741 144 D HA -0.128 4.512 4.640 0.000 0.000 0.303 144 D C -1.126 175.271 176.300 0.162 0.000 1.577 144 D CA -0.388 53.688 54.000 0.127 0.000 1.142 144 D CB -0.638 40.262 40.800 0.167 0.000 1.270 144 D HN 0.224 nan 8.370 nan 0.000 0.658 145 E N 0.144 120.555 120.200 0.352 0.000 2.610 145 E HA -0.176 4.174 4.350 0.000 0.000 0.365 145 E C -2.319 174.386 176.600 0.175 0.000 1.339 145 E CA 0.285 56.840 56.400 0.260 0.000 1.305 145 E CB -0.194 29.593 29.700 0.144 0.000 0.473 145 E HN 0.270 nan 8.360 nan 0.000 0.360 146 P HA -0.016 nan 4.420 nan 0.000 0.267 146 P C -0.788 176.312 177.300 -0.335 0.000 1.201 146 P CA 0.538 63.279 63.100 -0.598 0.000 0.775 146 P CB 0.550 32.067 31.700 -0.305 0.000 0.854 147 K N 1.931 122.092 120.400 -0.398 0.000 2.378 147 K HA 0.612 4.932 4.320 0.000 0.000 0.252 147 K C -0.801 175.719 176.600 -0.133 0.000 0.931 147 K CA -0.940 55.249 56.287 -0.164 0.000 0.794 147 K CB 2.077 34.584 32.500 0.010 0.000 1.181 147 K HN 0.377 nan 8.250 nan 0.000 0.425 148 L N 2.920 124.043 121.223 -0.167 0.000 2.528 148 L HA 0.464 4.804 4.340 0.000 0.000 0.267 148 L C -1.972 174.789 176.870 -0.181 0.000 0.961 148 L CA -0.397 54.386 54.840 -0.095 0.000 0.866 148 L CB 1.135 43.148 42.059 -0.076 0.000 1.248 148 L HN 0.573 nan 8.230 nan 0.000 0.404 149 Y N 2.462 122.815 120.300 0.088 0.000 2.602 149 Y HA 0.739 5.289 4.550 0.000 0.000 0.342 149 Y C -0.422 175.547 175.900 0.114 0.000 1.029 149 Y CA -0.506 57.694 58.100 0.168 0.000 1.080 149 Y CB 2.028 40.586 38.460 0.162 0.000 1.284 149 Y HN 0.592 nan 8.280 nan 0.000 0.485 150 Q N 1.335 121.341 119.800 0.343 0.000 2.345 150 Q HA 0.552 4.892 4.340 0.000 0.000 0.275 150 Q C -1.620 174.502 176.000 0.203 0.000 1.063 150 Q CA -0.700 55.186 55.803 0.138 0.000 0.819 150 Q CB 2.577 31.249 28.738 -0.109 0.000 1.356 150 Q HN 0.872 nan 8.270 nan 0.000 0.418 151 T N -0.055 114.562 114.554 0.105 0.000 2.916 151 T HA 0.760 5.110 4.350 0.000 0.000 0.292 151 T C -0.708 174.017 174.700 0.042 0.000 1.064 151 T CA -0.686 61.474 62.100 0.100 0.000 1.011 151 T CB 1.980 70.857 68.868 0.014 0.000 1.152 151 T HN 0.665 nan 8.240 nan 0.000 0.510 152 E N 0.438 120.665 120.200 0.046 0.000 2.429 152 E HA 0.431 4.781 4.350 0.000 0.000 0.276 152 E C -2.636 173.979 176.600 0.026 0.000 0.953 152 E CA -2.523 53.895 56.400 0.030 0.000 0.787 152 E CB 1.430 31.155 29.700 0.041 0.000 1.307 152 E HN 0.206 nan 8.360 nan 0.000 0.458 153 P HA -0.318 nan 4.420 nan 0.000 0.218 153 P C 1.533 178.865 177.300 0.054 0.000 1.152 153 P CA 2.498 65.635 63.100 0.061 0.000 0.857 153 P CB 0.008 31.752 31.700 0.074 0.000 0.787 154 S N -1.904 113.820 115.700 0.040 0.000 2.419 154 S HA -0.056 4.414 4.470 0.000 0.000 0.235 154 S C 1.775 176.399 174.600 0.040 0.000 1.019 154 S CA 1.346 59.565 58.200 0.032 0.000 0.982 154 S CB -1.488 61.730 63.200 0.030 0.000 0.789 154 S HN 0.349 nan 8.310 nan 0.000 0.490 155 G N 0.380 109.206 108.800 0.043 0.000 2.163 155 G HA2 -0.163 3.797 3.960 0.000 0.000 0.213 155 G HA3 -0.163 3.797 3.960 0.000 0.000 0.213 155 G C -0.035 174.926 174.900 0.101 0.000 0.991 155 G CA -0.016 45.107 45.100 0.039 0.000 0.653 155 G HN 0.562 nan 8.290 nan 0.000 0.518 156 I N 0.542 121.182 120.570 0.118 0.000 2.577 156 I HA 0.707 4.877 4.170 0.000 0.000 0.300 156 I C 0.461 176.736 176.117 0.263 0.000 0.990 156 I CA -1.224 60.175 61.300 0.165 0.000 1.283 156 I CB 1.276 39.330 38.000 0.090 0.000 1.411 156 I HN 0.315 nan 8.210 nan 0.000 0.515 157 Y N 2.330 122.671 120.300 0.068 0.000 2.670 157 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 157 Y C -0.912 175.102 175.900 0.191 0.000 1.185 157 Y CA -1.283 56.891 58.100 0.123 0.000 1.053 157 Y CB 1.129 39.629 38.460 0.068 0.000 1.298 157 Y HN 0.622 nan 8.280 nan 0.000 0.459 158 S N -0.117 115.740 115.700 0.260 0.000 2.627 158 S HA 0.622 5.092 4.470 0.000 0.000 0.268 158 S C -1.335 173.466 174.600 0.335 0.000 1.130 158 S CA -0.572 57.723 58.200 0.159 0.000 0.819 158 S CB 0.644 63.845 63.200 0.002 0.000 1.100 158 S HN 1.577 nan 8.310 nan 0.000 0.465 159 S N -0.242 115.418 115.700 -0.066 0.000 2.617 159 S HA 0.844 5.314 4.470 0.000 0.000 0.283 159 S C -1.379 173.027 174.600 -0.323 0.000 1.189 159 S CA -0.584 57.386 58.200 -0.383 0.000 1.036 159 S CB 0.112 62.809 63.200 -0.838 0.000 1.014 159 S HN 0.750 nan 8.310 nan 0.000 0.522 160 W N 0.030 121.162 121.300 -0.280 0.000 2.950 160 W HA 0.533 5.193 4.660 -0.000 0.000 0.340 160 W C 0.966 177.344 176.519 -0.234 0.000 1.139 160 W CA -0.849 56.371 57.345 -0.209 0.000 1.188 160 W CB 1.662 31.022 29.460 -0.167 0.000 1.426 160 W HN 0.662 nan 8.180 nan 0.000 0.531 161 S N 1.024 116.687 115.700 -0.063 0.000 2.436 161 S HA 0.409 4.879 4.470 0.000 0.000 0.228 161 S C 0.332 174.708 174.600 -0.373 0.000 1.014 161 S CA 0.905 58.985 58.200 -0.201 0.000 0.950 161 S CB 0.023 63.065 63.200 -0.264 0.000 0.784 161 S HN 0.513 nan 8.310 nan 0.000 0.504 162 A N 0.413 123.092 122.820 -0.235 0.000 2.590 162 A HA 0.727 5.047 4.320 0.000 0.000 0.294 162 A C -1.372 176.189 177.584 -0.038 0.000 1.046 162 A CA -0.660 51.253 52.037 -0.207 0.000 0.684 162 A CB 1.321 20.064 19.000 -0.428 0.000 1.279 162 A HN 0.080 nan 8.150 nan 0.000 0.415 163 Q N -0.264 119.459 119.800 -0.128 0.000 2.702 163 Q HA 0.732 5.072 4.340 0.000 0.000 0.289 163 Q C -1.159 174.687 176.000 -0.258 0.000 0.923 163 Q CA 0.357 55.979 55.803 -0.301 0.000 0.787 163 Q CB 1.768 30.075 28.738 -0.717 0.000 1.476 163 Q HN 1.714 nan 8.270 nan 0.000 0.402 164 T N 1.616 115.995 114.554 -0.291 0.000 2.894 164 T HA 0.825 5.175 4.350 0.000 0.000 0.309 164 T C -1.384 173.187 174.700 -0.215 0.000 1.208 164 T CA -0.288 61.691 62.100 -0.201 0.000 1.016 164 T CB 0.680 69.473 68.868 -0.126 0.000 1.192 164 T HN 0.745 nan 8.240 nan 0.000 0.491 165 I N 0.234 120.705 120.570 -0.165 0.000 2.969 165 I HA 0.946 5.116 4.170 0.000 0.000 0.307 165 I C 0.326 176.383 176.117 -0.100 0.000 1.149 165 I CA -0.748 60.471 61.300 -0.135 0.000 1.008 165 I CB 1.776 39.702 38.000 -0.123 0.000 1.232 165 I HN 1.145 nan 8.210 nan 0.000 0.435 166 G N 3.017 111.774 108.800 -0.073 0.000 2.466 166 G HA2 -0.048 3.912 3.960 0.000 0.000 0.316 166 G HA3 -0.048 3.912 3.960 0.000 0.000 0.316 166 G C -0.749 174.121 174.900 -0.050 0.000 1.270 166 G CA -0.441 44.623 45.100 -0.061 0.000 0.982 166 G HN 1.208 nan 8.290 nan 0.000 0.506 167 R N 0.309 120.780 120.500 -0.047 0.000 2.491 167 R HA 0.492 4.832 4.340 0.000 0.000 0.283 167 R C 0.727 177.002 176.300 -0.042 0.000 1.072 167 R CA 0.571 56.648 56.100 -0.038 0.000 1.048 167 R CB -0.205 30.074 30.300 -0.035 0.000 0.983 167 R HN 1.017 nan 8.270 nan 0.000 0.450 168 N N 0.145 118.826 118.700 -0.031 0.000 2.753 168 N HA -0.278 4.462 4.740 0.000 0.000 0.251 168 N C 0.545 176.035 175.510 -0.033 0.000 1.097 168 N CA 0.939 53.972 53.050 -0.029 0.000 0.786 168 N CB -0.790 37.676 38.487 -0.034 0.000 1.137 168 N HN 0.876 nan 8.380 nan 0.000 0.566 169 S N -0.273 115.403 115.700 -0.041 0.000 2.419 169 S HA -0.118 4.353 4.470 0.000 0.000 0.233 169 S C 1.671 176.252 174.600 -0.031 0.000 1.016 169 S CA 1.112 59.281 58.200 -0.053 0.000 0.974 169 S CB 0.052 63.208 63.200 -0.074 0.000 0.786 169 S HN 0.246 nan 8.310 nan 0.000 0.492 170 K N 1.463 121.853 120.400 -0.016 0.000 2.032 170 K HA -0.012 4.308 4.320 0.000 0.000 0.209 170 K C 2.312 178.924 176.600 0.020 0.000 1.048 170 K CA 2.060 58.348 56.287 0.003 0.000 0.927 170 K CB -1.141 31.363 32.500 0.007 0.000 0.712 170 K HN 0.473 nan 8.250 nan 0.000 0.441 171 T N -0.006 114.558 114.554 0.017 0.000 2.569 171 T HA -0.166 4.184 4.350 0.000 0.000 0.263 171 T C 1.736 176.477 174.700 0.067 0.000 1.074 171 T CA 1.703 63.824 62.100 0.036 0.000 1.176 171 T CB -0.622 68.255 68.868 0.016 0.000 0.863 171 T HN 0.133 nan 8.240 nan 0.000 0.410 172 V N 1.782 121.716 119.914 0.034 0.000 2.469 172 V HA -0.200 3.920 4.120 0.000 0.000 0.251 172 V C 2.522 178.692 176.094 0.126 0.000 1.064 172 V CA 2.291 64.625 62.300 0.057 0.000 1.066 172 V CB -0.583 31.217 31.823 -0.037 0.000 0.667 172 V HN 0.394 nan 8.190 nan 0.000 0.461 173 R N -0.553 119.984 120.500 0.063 0.000 2.081 173 R HA -0.212 4.128 4.340 0.000 0.000 0.235 173 R C 2.281 178.641 176.300 0.101 0.000 1.131 173 R CA 2.145 58.281 56.100 0.059 0.000 0.960 173 R CB -0.302 30.008 30.300 0.016 0.000 0.856 173 R HN 0.597 nan 8.270 nan 0.000 0.436 174 E N 0.074 120.334 120.200 0.100 0.000 2.023 174 E HA -0.224 4.125 4.350 0.000 0.000 0.196 174 E C 1.538 178.203 176.600 0.108 0.000 1.003 174 E CA 1.786 58.241 56.400 0.091 0.000 0.809 174 E CB -0.473 29.276 29.700 0.083 0.000 0.755 174 E HN 0.360 nan 8.360 nan 0.000 0.449 175 F N 0.782 120.745 119.950 0.022 0.000 2.063 175 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 175 F C 1.819 177.647 175.800 0.046 0.000 1.105 175 F CA 1.832 59.849 58.000 0.029 0.000 1.215 175 F CB -0.368 38.644 39.000 0.021 0.000 0.972 175 F HN 0.015 nan 8.300 nan 0.000 0.483 176 L N 0.126 121.485 121.223 0.226 0.000 2.046 176 L HA -0.210 4.130 4.340 0.000 0.000 0.208 176 L C 2.366 179.260 176.870 0.040 0.000 1.077 176 L CA 1.793 56.714 54.840 0.135 0.000 0.747 176 L CB -0.968 41.200 42.059 0.181 0.000 0.896 176 L HN 0.195 nan 8.230 nan 0.000 0.432 177 E N 0.719 120.946 120.200 0.046 0.000 2.267 177 E HA -0.209 4.141 4.350 0.000 0.000 0.197 177 E C 1.223 177.827 176.600 0.006 0.000 0.998 177 E CA 1.030 57.455 56.400 0.041 0.000 0.830 177 E CB -0.023 29.706 29.700 0.049 0.000 0.751 177 E HN 0.517 nan 8.360 nan 0.000 0.491 178 K N -0.612 119.751 120.400 -0.062 0.000 2.646 178 K HA 0.209 4.529 4.320 0.000 0.000 0.206 178 K C 0.343 176.829 176.600 -0.189 0.000 1.069 178 K CA -0.101 56.129 56.287 -0.096 0.000 1.067 178 K CB 0.606 33.054 32.500 -0.087 0.000 0.807 178 K HN -0.113 nan 8.250 nan 0.000 0.482 179 N N -0.161 118.422 118.700 -0.195 0.000 1.986 179 N HA 0.055 4.795 4.740 0.000 0.000 0.227 179 N C -1.300 174.184 175.510 -0.044 0.000 1.387 179 N CA -0.098 52.802 53.050 -0.250 0.000 0.810 179 N CB 0.676 38.747 38.487 -0.693 0.000 1.140 179 N HN 0.206 nan 8.380 nan 0.000 0.504 183 P HA 0.078 nan 4.420 nan 0.000 0.225 183 P C 0.709 178.014 177.300 0.008 0.000 1.054 183 P CA 0.654 63.732 63.100 -0.036 0.000 1.244 183 P CB -0.505 31.215 31.700 0.033 0.000 1.310 184 A N 2.253 125.070 122.820 -0.004 0.000 2.272 184 A HA -0.064 4.256 4.320 0.000 0.000 0.213 184 A C 0.981 178.586 177.584 0.034 0.000 1.183 184 A CA 1.318 53.364 52.037 0.015 0.000 0.719 184 A CB -0.410 18.592 19.000 0.003 0.000 0.771 184 A HN 0.369 nan 8.150 nan 0.000 0.484 185 T N -1.874 112.706 114.554 0.044 0.000 2.900 185 T HA 0.363 4.713 4.350 0.000 0.000 0.295 185 T C 1.215 175.963 174.700 0.080 0.000 1.044 185 T CA -0.347 61.787 62.100 0.056 0.000 0.995 185 T CB 1.961 70.859 68.868 0.049 0.000 1.072 185 T HN -0.094 nan 8.240 nan 0.000 0.473 186 V N 1.857 121.822 119.914 0.084 0.000 2.332 186 V HA -0.168 3.952 4.120 0.000 0.000 0.248 186 V C 2.473 178.645 176.094 0.130 0.000 1.055 186 V CA 2.125 64.484 62.300 0.098 0.000 1.038 186 V CB -0.503 31.373 31.823 0.087 0.000 0.651 186 V HN 0.961 nan 8.190 nan 0.000 0.450 187 E N 0.952 121.239 120.200 0.145 0.000 2.015 187 E HA -0.285 4.065 4.350 0.000 0.000 0.191 187 E C 2.254 178.995 176.600 0.236 0.000 0.991 187 E CA 1.623 58.158 56.400 0.226 0.000 0.802 187 E CB -0.207 29.569 29.700 0.128 0.000 0.759 187 E HN 0.859 nan 8.360 nan 0.000 0.447 188 E N 0.086 120.368 120.200 0.136 0.000 2.333 188 E HA -0.194 4.156 4.350 0.000 0.000 0.198 188 E C 2.164 178.845 176.600 0.134 0.000 1.007 188 E CA 1.067 57.538 56.400 0.119 0.000 0.845 188 E CB -0.443 29.296 29.700 0.064 0.000 0.766 188 E HN 0.279 nan 8.360 nan 0.000 0.507 189 C N 0.227 119.606 119.300 0.131 0.000 2.486 189 C HA 0.042 4.502 4.460 0.000 0.000 0.279 189 C C 2.546 177.605 174.990 0.116 0.000 1.302 189 C CA 0.482 59.574 59.018 0.123 0.000 1.720 189 C CB -0.656 27.151 27.740 0.112 0.000 2.030 189 C HN 0.417 nan 8.230 nan 0.000 0.490 190 V N 1.329 121.304 119.914 0.101 0.000 2.515 190 V HA -0.160 3.960 4.120 0.000 0.000 0.250 190 V C 2.566 178.674 176.094 0.023 0.000 1.058 190 V CA 2.102 64.382 62.300 -0.033 0.000 1.064 190 V CB -0.861 30.806 31.823 -0.259 0.000 0.675 190 V HN 0.596 nan 8.190 nan 0.000 0.461 191 K N 0.220 120.784 120.400 0.272 0.000 2.026 191 K HA -0.205 4.115 4.320 0.000 0.000 0.208 191 K C 2.191 178.909 176.600 0.198 0.000 1.048 191 K CA 1.657 58.146 56.287 0.337 0.000 0.929 191 K CB -0.274 32.398 32.500 0.287 0.000 0.713 191 K HN 0.343 nan 8.250 nan 0.000 0.439 192 L N 1.436 122.772 121.223 0.189 0.000 2.127 192 L HA -0.160 4.180 4.340 0.000 0.000 0.211 192 L C 1.868 178.854 176.870 0.193 0.000 1.089 192 L CA 1.988 56.968 54.840 0.232 0.000 0.757 192 L CB -0.742 41.456 42.059 0.232 0.000 0.899 192 L HN 0.216 nan 8.230 nan 0.000 0.434 193 T N -1.427 113.188 114.554 0.102 0.000 2.770 193 T HA -0.100 4.250 4.350 0.000 0.000 0.263 193 T C 1.957 176.630 174.700 -0.044 0.000 1.039 193 T CA 1.472 63.586 62.100 0.025 0.000 1.142 193 T CB -0.348 68.513 68.868 -0.012 0.000 0.868 193 T HN 0.193 nan 8.240 nan 0.000 0.435 194 V N 1.613 121.504 119.914 -0.038 0.000 2.343 194 V HA -0.189 3.931 4.120 0.000 0.000 0.247 194 V C 2.639 178.683 176.094 -0.084 0.000 1.051 194 V CA 1.616 63.883 62.300 -0.055 0.000 1.036 194 V CB -0.621 31.202 31.823 0.001 0.000 0.654 194 V HN 0.360 nan 8.190 nan 0.000 0.451 195 R N 0.854 121.323 120.500 -0.052 0.000 2.080 195 R HA -0.186 4.154 4.340 0.000 0.000 0.236 195 R C 2.690 178.630 176.300 -0.599 0.000 1.137 195 R CA 2.015 58.023 56.100 -0.154 0.000 0.943 195 R CB -0.718 29.648 30.300 0.110 0.000 0.846 195 R HN 0.703 nan 8.270 nan 0.000 0.431 196 S N 0.776 116.051 115.700 -0.708 0.000 2.400 196 S HA -0.138 4.332 4.470 0.000 0.000 0.232 196 S C 2.029 176.340 174.600 -0.480 0.000 1.025 196 S CA 1.082 58.724 58.200 -0.930 0.000 0.993 196 S CB -0.400 62.651 63.200 -0.248 0.000 0.808 196 S HN 0.250 nan 8.310 nan 0.000 0.478 197 L N 0.415 121.466 121.223 -0.287 0.000 2.131 197 L HA 0.117 4.457 4.340 0.000 0.000 0.206 197 L C 2.581 179.343 176.870 -0.181 0.000 1.087 197 L CA 0.749 55.474 54.840 -0.191 0.000 0.767 197 L CB -0.489 41.490 42.059 -0.134 0.000 0.917 197 L HN 0.306 nan 8.230 nan 0.000 0.441 198 L N -0.403 120.706 121.223 -0.189 0.000 2.081 198 L HA -0.240 4.100 4.340 0.000 0.000 0.212 198 L C 2.596 179.381 176.870 -0.140 0.000 1.080 198 L CA 1.030 55.787 54.840 -0.138 0.000 0.754 198 L CB -0.619 41.371 42.059 -0.115 0.000 0.893 198 L HN 0.298 nan 8.230 nan 0.000 0.433 199 E N -0.350 119.721 120.200 -0.215 0.000 2.219 199 E HA -0.195 4.155 4.350 0.000 0.000 0.198 199 E C 1.992 178.538 176.600 -0.091 0.000 0.998 199 E CA 1.362 57.672 56.400 -0.151 0.000 0.818 199 E CB -0.045 29.535 29.700 -0.201 0.000 0.741 199 E HN 0.423 nan 8.360 nan 0.000 0.477 200 V N -0.588 119.265 119.914 -0.101 0.000 3.539 200 V HA -0.018 4.102 4.120 0.000 0.000 0.262 200 V C 2.050 178.106 176.094 -0.064 0.000 1.381 200 V CA 0.226 62.484 62.300 -0.070 0.000 1.060 200 V CB 0.788 32.569 31.823 -0.070 0.000 0.842 200 V HN -0.030 nan 8.190 nan 0.000 0.445 201 V N -0.380 119.489 119.914 -0.074 0.000 2.515 201 V HA -0.093 4.027 4.120 0.000 0.000 0.250 201 V C 0.832 176.897 176.094 -0.047 0.000 1.058 201 V CA 0.860 63.123 62.300 -0.062 0.000 1.064 201 V CB -0.680 31.103 31.823 -0.067 0.000 0.675 201 V HN 0.757 nan 8.190 nan 0.000 0.461 202 Q N 0.377 120.150 119.800 -0.044 0.000 2.420 202 Q HA -0.164 4.176 4.340 0.000 0.000 0.359 202 Q C 0.454 176.438 176.000 -0.028 0.000 1.403 202 Q CA 1.145 56.929 55.803 -0.032 0.000 0.982 202 Q CB -2.256 26.466 28.738 -0.026 0.000 1.137 202 Q HN 0.696 nan 8.270 nan 0.000 0.317 207 A N 1.690 124.501 122.820 -0.014 0.000 1.892 207 A HA -0.067 4.253 4.320 0.000 0.000 0.218 207 A C 2.185 179.761 177.584 -0.013 0.000 1.188 207 A CA 2.360 54.392 52.037 -0.008 0.000 0.631 207 A CB -0.159 18.842 19.000 0.001 0.000 0.822 207 A HN 0.921 nan 8.150 nan 0.000 0.447 208 K N -0.491 119.901 120.400 -0.014 0.000 2.487 208 K HA 0.111 4.431 4.320 0.000 0.000 0.192 208 K C 0.603 177.189 176.600 -0.024 0.000 1.027 208 K CA 1.058 57.335 56.287 -0.016 0.000 1.054 208 K CB -0.089 32.403 32.500 -0.012 0.000 0.824 208 K HN 0.358 nan 8.250 nan 0.000 0.510 209 N N 0.405 119.087 118.700 -0.030 0.000 2.236 209 N HA 0.176 4.916 4.740 0.000 0.000 0.196 209 N C -0.601 174.879 175.510 -0.050 0.000 1.114 209 N CA 0.176 53.203 53.050 -0.039 0.000 0.859 209 N CB 0.752 39.216 38.487 -0.038 0.000 0.982 209 N HN 0.244 nan 8.380 nan 0.000 0.493 210 I N 1.956 122.496 120.570 -0.049 0.000 2.411 210 I HA 0.154 4.324 4.170 0.000 0.000 0.284 210 I C -0.551 175.529 176.117 -0.062 0.000 1.012 210 I CA -0.673 60.590 61.300 -0.062 0.000 1.119 210 I CB 1.450 39.413 38.000 -0.063 0.000 1.261 210 I HN -0.034 nan 8.210 nan 0.000 0.448 211 E N 7.441 127.599 120.200 -0.069 0.000 2.179 211 E HA 0.656 5.006 4.350 0.000 0.000 0.275 211 E C -1.170 175.384 176.600 -0.078 0.000 0.945 211 E CA -0.826 55.535 56.400 -0.065 0.000 0.792 211 E CB 2.538 32.205 29.700 -0.055 0.000 1.125 211 E HN 0.270 nan 8.360 nan 0.000 0.397 212 I N 2.166 122.685 120.570 -0.084 0.000 2.530 212 I HA 0.352 4.522 4.170 0.000 0.000 0.297 212 I C -0.399 175.677 176.117 -0.068 0.000 1.011 212 I CA -0.728 60.515 61.300 -0.095 0.000 1.107 212 I CB 1.935 39.842 38.000 -0.156 0.000 1.285 212 I HN 0.642 nan 8.210 nan 0.000 0.436 213 T N 4.796 119.319 114.554 -0.051 0.000 2.879 213 T HA 0.506 4.856 4.350 0.000 0.000 0.290 213 T C -0.423 174.272 174.700 -0.008 0.000 0.993 213 T CA -0.375 61.712 62.100 -0.023 0.000 0.975 213 T CB 2.033 70.894 68.868 -0.011 0.000 0.981 213 T HN 0.205 nan 8.240 nan 0.000 0.439 214 V N 3.698 123.617 119.914 0.009 0.000 2.427 214 V HA 0.641 4.761 4.120 0.000 0.000 0.286 214 V C -0.120 176.019 176.094 0.074 0.000 1.034 214 V CA -0.741 61.581 62.300 0.038 0.000 0.893 214 V CB 1.761 33.605 31.823 0.036 0.000 0.982 214 V HN 0.637 nan 8.190 nan 0.000 0.452 215 V N 6.095 126.082 119.914 0.122 0.000 2.487 215 V HA 0.613 4.733 4.120 0.000 0.000 0.298 215 V C -0.275 176.020 176.094 0.337 0.000 1.028 215 V CA -0.431 61.985 62.300 0.193 0.000 0.860 215 V CB 1.666 33.599 31.823 0.185 0.000 0.991 215 V HN 0.972 nan 8.190 nan 0.000 0.427 216 K N 5.755 126.294 120.400 0.231 0.000 2.306 216 K HA 0.633 4.953 4.320 0.000 0.000 0.236 216 K C -2.742 173.651 176.600 -0.345 0.000 1.013 216 K CA -2.015 54.287 56.287 0.025 0.000 0.857 216 K CB 1.879 34.351 32.500 -0.047 0.000 1.214 216 K HN 0.379 nan 8.250 nan 0.000 0.449 217 P HA -0.020 nan 4.420 nan 0.000 0.270 217 P C -1.267 175.861 177.300 -0.287 0.000 1.223 217 P CA 0.404 62.948 63.100 -0.927 0.000 0.785 217 P CB 0.236 31.426 31.700 -0.850 0.000 0.923 218 D N 0.526 120.851 120.400 -0.125 0.000 2.760 218 D HA -0.141 4.499 4.640 0.000 0.000 0.244 218 D C -0.511 175.793 176.300 0.007 0.000 1.123 218 D CA 1.152 55.127 54.000 -0.041 0.000 0.719 218 D CB -2.380 38.382 40.800 -0.064 0.000 1.045 218 D HN 0.389 nan 8.370 nan 0.000 0.426 219 S N -0.955 114.796 115.700 0.084 0.000 3.549 219 S HA -0.259 4.211 4.470 0.000 0.000 0.366 219 S C 0.101 174.743 174.600 0.069 0.000 1.012 219 S CA 0.954 59.221 58.200 0.111 0.000 1.141 219 S CB -0.525 62.728 63.200 0.088 0.000 0.910 219 S HN 0.590 nan 8.310 nan 0.000 0.471 220 D N 1.206 121.639 120.400 0.056 0.000 2.518 220 D HA 0.497 5.137 4.640 0.000 0.000 0.230 220 D C -0.184 176.155 176.300 0.065 0.000 1.138 220 D CA -0.251 53.772 54.000 0.038 0.000 0.964 220 D CB 0.023 40.824 40.800 0.001 0.000 1.011 220 D HN 0.463 nan 8.370 nan 0.000 0.517 221 I N 2.538 123.147 120.570 0.066 0.000 2.404 221 I HA 0.438 4.608 4.170 0.000 0.000 0.293 221 I C -0.476 175.668 176.117 0.045 0.000 0.992 221 I CA -1.037 60.303 61.300 0.066 0.000 1.149 221 I CB 2.153 40.194 38.000 0.068 0.000 1.315 221 I HN 0.001 nan 8.210 nan 0.000 0.446 222 V N 5.545 125.482 119.914 0.039 0.000 2.932 222 V HA 0.806 4.926 4.120 0.000 0.000 0.307 222 V C -1.204 174.899 176.094 0.015 0.000 1.147 222 V CA -0.304 62.012 62.300 0.026 0.000 0.951 222 V CB 2.131 33.969 31.823 0.025 0.000 1.031 222 V HN 0.783 nan 8.190 nan 0.000 0.426 223 A N 6.195 129.020 122.820 0.008 0.000 2.287 223 A HA 0.818 5.138 4.320 0.000 0.000 0.317 223 A C -0.856 176.723 177.584 -0.009 0.000 1.220 223 A CA -0.532 51.502 52.037 -0.005 0.000 0.835 223 A CB 0.767 19.765 19.000 -0.004 0.000 1.180 223 A HN 0.873 nan 8.150 nan 0.000 0.500 224 L N 1.974 123.182 121.223 -0.024 0.000 2.473 224 L HA 0.287 4.627 4.340 0.000 0.000 0.268 224 L C 1.366 178.227 176.870 -0.015 0.000 1.215 224 L CA 0.757 55.584 54.840 -0.021 0.000 0.823 224 L CB 0.414 42.441 42.059 -0.055 0.000 1.099 224 L HN 0.819 nan 8.230 nan 0.000 0.483 225 S N -0.325 115.375 115.700 0.001 0.000 2.693 225 S HA 0.334 4.804 4.470 0.000 0.000 0.276 225 S C 1.146 175.749 174.600 0.005 0.000 1.192 225 S CA -0.273 57.929 58.200 0.004 0.000 0.994 225 S CB 1.186 64.393 63.200 0.012 0.000 1.012 225 S HN 0.517 nan 8.310 nan 0.000 0.550 226 S N 1.218 116.920 115.700 0.004 0.000 2.380 226 S HA -0.187 4.283 4.470 0.000 0.000 0.229 226 S C 1.708 176.321 174.600 0.022 0.000 1.043 226 S CA 2.088 60.292 58.200 0.007 0.000 1.038 226 S CB -0.746 62.456 63.200 0.004 0.000 0.872 226 S HN 0.825 nan 8.310 nan 0.000 0.456 227 E N 1.409 121.626 120.200 0.027 0.000 2.017 227 E HA -0.143 4.207 4.350 0.000 0.000 0.193 227 E C 2.130 178.772 176.600 0.070 0.000 0.997 227 E CA 1.369 57.793 56.400 0.040 0.000 0.804 227 E CB -0.397 29.323 29.700 0.033 0.000 0.757 227 E HN 0.590 nan 8.360 nan 0.000 0.448 228 E N 0.264 120.511 120.200 0.078 0.000 2.147 228 E HA -0.217 4.133 4.350 0.000 0.000 0.199 228 E C 2.160 178.892 176.600 0.220 0.000 1.005 228 E CA 1.238 57.723 56.400 0.143 0.000 0.810 228 E CB -0.291 29.473 29.700 0.105 0.000 0.736 228 E HN 0.313 nan 8.360 nan 0.000 0.460 229 I N 0.934 121.561 120.570 0.096 0.000 2.193 229 I HA -0.209 3.961 4.170 0.000 0.000 0.240 229 I C 2.364 178.554 176.117 0.122 0.000 1.084 229 I CA 0.839 62.175 61.300 0.061 0.000 1.365 229 I CB -0.364 37.624 38.000 -0.019 0.000 1.064 229 I HN 0.063 nan 8.210 nan 0.000 0.410 230 N N 1.062 119.810 118.700 0.079 0.000 2.132 230 N HA -0.257 4.483 4.740 0.000 0.000 0.191 230 N C 1.882 177.441 175.510 0.082 0.000 1.015 230 N CA 1.693 54.780 53.050 0.062 0.000 0.864 230 N CB -0.060 38.451 38.487 0.039 0.000 1.006 230 N HN 0.339 nan 8.380 nan 0.000 0.430 231 Q N -1.402 118.461 119.800 0.105 0.000 2.050 231 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 231 Q C 1.704 177.741 176.000 0.062 0.000 0.980 231 Q CA 1.687 57.530 55.803 0.066 0.000 0.840 231 Q CB -0.282 28.486 28.738 0.051 0.000 0.898 231 Q HN 0.533 nan 8.270 nan 0.000 0.424 232 Y N 0.083 120.385 120.300 0.003 0.000 2.165 232 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 232 Y C 2.338 178.239 175.900 0.001 0.000 1.155 232 Y CA 1.189 59.292 58.100 0.005 0.000 1.164 232 Y CB -0.490 37.973 38.460 0.005 0.000 0.978 232 Y HN -0.064 nan 8.280 nan 0.000 0.513 233 V N -0.986 119.024 119.914 0.160 0.000 2.343 233 V HA -0.329 3.791 4.120 0.000 0.000 0.247 233 V C 2.175 178.297 176.094 0.046 0.000 1.051 233 V CA 2.295 64.641 62.300 0.078 0.000 1.036 233 V CB -1.274 30.578 31.823 0.048 0.000 0.654 233 V HN 0.424 nan 8.190 nan 0.000 0.451 234 T N -0.473 114.103 114.554 0.037 0.000 2.595 234 T HA -0.339 4.011 4.350 0.000 0.000 0.264 234 T C 1.943 176.644 174.700 0.003 0.000 1.058 234 T CA 2.120 64.228 62.100 0.014 0.000 1.166 234 T CB -0.378 68.494 68.868 0.007 0.000 0.863 234 T HN 0.526 nan 8.240 nan 0.000 0.415 235 Q N 0.114 119.904 119.800 -0.016 0.000 2.197 235 Q HA -0.122 4.218 4.340 0.000 0.000 0.207 235 Q C 2.233 178.229 176.000 -0.007 0.000 0.984 235 Q CA 1.295 57.079 55.803 -0.032 0.000 0.869 235 Q CB -0.312 28.375 28.738 -0.086 0.000 0.906 235 Q HN 0.588 nan 8.270 nan 0.000 0.426 236 I N 0.128 120.707 120.570 0.016 0.000 2.333 236 I HA -0.209 3.961 4.170 0.000 0.000 0.246 236 I C 1.964 178.097 176.117 0.028 0.000 1.106 236 I CA 0.995 62.316 61.300 0.034 0.000 1.411 236 I CB -0.257 37.777 38.000 0.056 0.000 1.082 236 I HN 0.209 nan 8.210 nan 0.000 0.420 237 E N 0.659 120.872 120.200 0.021 0.000 2.209 237 E HA -0.272 4.078 4.350 0.000 0.000 0.196 237 E C 2.131 178.739 176.600 0.014 0.000 0.993 237 E CA 1.054 57.464 56.400 0.016 0.000 0.819 237 E CB -0.084 29.623 29.700 0.012 0.000 0.745 237 E HN 0.589 nan 8.360 nan 0.000 0.477 238 Q N 0.311 120.117 119.800 0.010 0.000 2.123 238 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 238 Q C 1.958 177.965 176.000 0.011 0.000 0.966 238 Q CA 0.718 56.525 55.803 0.007 0.000 0.845 238 Q CB 0.128 28.866 28.738 0.001 0.000 0.907 238 Q HN 0.219 nan 8.270 nan 0.000 0.439 239 E N 1.302 121.511 120.200 0.015 0.000 2.130 239 E HA -0.210 4.140 4.350 0.000 0.000 0.196 239 E C 1.664 178.278 176.600 0.024 0.000 0.998 239 E CA 1.220 57.632 56.400 0.021 0.000 0.806 239 E CB -0.074 29.645 29.700 0.032 0.000 0.738 239 E HN 0.391 nan 8.360 nan 0.000 0.459 240 K N 0.724 121.139 120.400 0.026 0.000 2.007 240 K HA -0.082 4.237 4.320 0.000 0.000 0.206 240 K C 2.397 179.008 176.600 0.018 0.000 1.047 240 K CA 0.988 57.290 56.287 0.026 0.000 0.937 240 K CB -0.151 32.365 32.500 0.027 0.000 0.718 240 K HN 0.093 nan 8.250 nan 0.000 0.438 241 Q N 1.180 120.988 119.800 0.014 0.000 2.124 241 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 241 Q C 0.590 176.595 176.000 0.009 0.000 0.977 241 Q CA 1.124 56.933 55.803 0.010 0.000 0.850 241 Q CB -0.037 28.705 28.738 0.008 0.000 0.901 241 Q HN 0.334 nan 8.270 nan 0.000 0.429 242 E N 1.131 121.336 120.200 0.008 0.000 2.780 242 E HA -0.038 4.312 4.350 0.000 0.000 0.234 242 E C -0.061 176.543 176.600 0.008 0.000 1.425 242 E CA 0.016 56.420 56.400 0.007 0.000 1.481 242 E CB -0.113 29.590 29.700 0.005 0.000 1.357 242 E HN 0.196 nan 8.360 nan 0.000 0.431 243 Q N 0.000 119.805 119.800 0.009 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 243 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481