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 2fa3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKNVGILAMD IYFPPTCVQQ EALEAHDGAS KGKYTIGLGQ DCLAFCTELE DATA SEQUENCE DVISMSFNAV TSLLEKYKID PKQIGRLEVG SETVIDKSKS IKTFLMQLFE DATA SEQUENCE KCGNTDVEGV DSTNAXYGGT AALLNCVNWV ESNSWDGRYG LVICTDSAVY DATA SEQUENCE AEGPARPTGG AAAIAMLIGP DAPIVFESKL RGSHMAHVYD FYKPNLASEY DATA SEQUENCE PVVDGKLSQT CYLMALDSCY KHLCNKFEKL EGKEFSINDA DYFVFHSPYN DATA SEQUENCE KLVQKSFARL LYNDFLRNAS SIDEAAKEKF TPYSSLSLDE SYQSRDLEKV DATA SEQUENCE SQQLAKTYYD AKVQPTTLVP KQVGNMYTAS LYAAFASLVH NKHSDLAGKR DATA SEQUENCE VVMFSYGSGS TATMFSLRLC ENQSPFSLSN IASVMDVGGK LKARHEYAPE DATA SEQUENCE KFVETMKLME HRYGAKEFVT SKEGILDLLA PGTYYLKEVD SLYRRFYGKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.495 177.584 -0.149 0.000 1.274 2 A CA 0.000 51.937 52.037 -0.167 0.000 0.836 2 A CB 0.000 18.685 19.000 -0.524 0.000 0.831 3 K N 1.615 121.960 120.400 -0.092 0.000 2.318 3 K HA 0.604 4.928 4.320 0.007 0.000 0.249 3 K C -0.279 176.298 176.600 -0.039 0.000 0.942 3 K CA -1.037 55.219 56.287 -0.051 0.000 0.808 3 K CB 1.220 33.713 32.500 -0.012 0.000 1.189 3 K HN 0.676 nan 8.250 nan 0.000 0.428 4 N N -0.004 118.687 118.700 -0.016 0.000 2.725 4 N HA -0.153 4.591 4.740 0.007 0.000 0.251 4 N C -0.717 174.798 175.510 0.008 0.000 1.031 4 N CA 0.494 53.554 53.050 0.017 0.000 0.720 4 N CB -1.495 37.014 38.487 0.037 0.000 0.930 4 N HN 0.214 nan 8.380 nan 0.000 0.543 5 V N -0.757 119.135 119.914 -0.036 0.000 2.614 5 V HA 0.695 4.819 4.120 0.007 0.000 0.291 5 V C 1.473 177.586 176.094 0.033 0.000 1.049 5 V CA 0.791 63.046 62.300 -0.076 0.000 1.038 5 V CB 1.368 33.067 31.823 -0.207 0.000 0.980 5 V HN 0.628 nan 8.190 nan 0.000 0.481 6 G N 3.912 112.739 108.800 0.045 0.000 2.637 6 G HA2 0.335 4.299 3.960 0.007 0.000 0.112 6 G HA3 0.335 4.299 3.960 0.007 0.000 0.112 6 G C -1.119 173.826 174.900 0.076 0.000 1.181 6 G CA -0.839 44.377 45.100 0.192 0.000 1.150 6 G HN 0.523 nan 8.290 nan 0.000 0.561 7 I N 2.461 123.092 120.570 0.102 0.000 2.304 7 I HA 0.331 4.505 4.170 0.007 0.000 0.291 7 I C 0.924 177.005 176.117 -0.060 0.000 1.018 7 I CA -0.291 61.020 61.300 0.017 0.000 1.260 7 I CB 1.559 39.598 38.000 0.065 0.000 1.390 7 I HN 0.293 nan 8.210 nan 0.000 0.475 8 L N 5.908 126.987 121.223 -0.239 0.000 2.307 8 L HA 0.330 4.674 4.340 0.007 0.000 0.211 8 L C 0.813 177.419 176.870 -0.439 0.000 1.099 8 L CA 0.386 54.929 54.840 -0.495 0.000 0.816 8 L CB 0.058 41.488 42.059 -1.049 0.000 0.952 8 L HN 0.764 nan 8.230 nan 0.000 0.455 9 A N 0.403 122.990 122.820 -0.389 0.000 2.582 9 A HA 0.642 4.967 4.320 0.007 0.000 0.297 9 A C -0.967 176.426 177.584 -0.318 0.000 1.059 9 A CA -0.547 51.178 52.037 -0.520 0.000 0.705 9 A CB 1.410 19.675 19.000 -1.225 0.000 1.279 9 A HN 0.048 nan 8.150 nan 0.000 0.404 10 M N 1.081 120.632 119.600 -0.081 0.000 2.575 10 M HA 0.911 5.395 4.480 0.007 0.000 0.284 10 M C -2.201 174.253 176.300 0.256 0.000 1.253 10 M CA -0.410 54.939 55.300 0.082 0.000 0.861 10 M CB 2.477 35.173 32.600 0.160 0.000 1.733 10 M HN 0.625 nan 8.290 nan 0.000 0.462 11 D N 1.190 121.722 120.400 0.221 0.000 2.609 11 D HA 0.699 5.344 4.640 0.007 0.000 0.239 11 D C -1.974 174.444 176.300 0.196 0.000 1.229 11 D CA -0.320 53.824 54.000 0.239 0.000 0.808 11 D CB 3.053 44.016 40.800 0.271 0.000 1.448 11 D HN 0.845 nan 8.370 nan 0.000 0.433 12 I N 1.825 122.509 120.570 0.189 0.000 2.730 12 I HA 0.572 4.746 4.170 0.007 0.000 0.298 12 I C -1.941 174.292 176.117 0.195 0.000 1.089 12 I CA -0.893 60.529 61.300 0.202 0.000 1.041 12 I CB 1.960 40.091 38.000 0.218 0.000 1.235 12 I HN 0.436 nan 8.210 nan 0.000 0.423 13 Y N 7.107 127.448 120.300 0.068 0.000 2.457 13 Y HA 0.646 5.200 4.550 0.006 0.000 0.343 13 Y C -1.708 174.235 175.900 0.071 0.000 0.994 13 Y CA -0.890 57.187 58.100 -0.039 0.000 1.031 13 Y CB 1.703 40.162 38.460 -0.001 0.000 1.246 13 Y HN 0.430 nan 8.280 nan 0.000 0.449 14 F N 4.816 124.284 119.950 -0.803 0.000 2.591 14 F HA 0.810 5.340 4.527 0.005 0.000 0.309 14 F C -3.121 172.240 175.800 -0.731 0.000 1.098 14 F CA -3.082 54.608 58.000 -0.516 0.000 0.937 14 F CB 1.057 39.909 39.000 -0.248 0.000 1.250 14 F HN 0.213 nan 8.300 nan 0.000 0.447 15 P HA 0.145 nan 4.420 nan 0.000 0.266 15 P C -2.342 174.916 177.300 -0.070 0.000 1.195 15 P CA -1.057 62.007 63.100 -0.059 0.000 0.768 15 P CB 0.650 32.369 31.700 0.032 0.000 0.838 16 P HA -0.030 nan 4.420 nan 0.000 0.233 16 P C 0.302 177.568 177.300 -0.057 0.000 1.167 16 P CA 1.011 64.095 63.100 -0.027 0.000 0.770 16 P CB -0.275 31.456 31.700 0.052 0.000 0.837 17 T N -0.750 113.678 114.554 -0.210 0.000 2.780 17 T HA 0.479 4.833 4.350 0.007 0.000 0.294 17 T C 0.267 174.391 174.700 -0.960 0.000 0.949 17 T CA -0.663 61.140 62.100 -0.494 0.000 1.074 17 T CB -0.164 68.332 68.868 -0.620 0.000 0.910 17 T HN 0.242 nan 8.240 nan 0.000 0.501 18 C N 1.014 119.909 119.300 -0.675 0.000 3.318 18 C HA 0.910 5.374 4.460 0.007 0.000 0.322 18 C C -0.514 174.456 174.990 -0.033 0.000 1.398 18 C CA -0.973 57.769 59.018 -0.460 0.000 1.339 18 C CB 1.201 28.801 27.740 -0.233 0.000 1.668 18 C HN 0.945 nan 8.230 nan 0.000 0.462 19 V N 1.686 121.627 119.914 0.045 0.000 2.735 19 V HA 0.521 4.645 4.120 0.007 0.000 0.310 19 V C -0.968 175.085 176.094 -0.069 0.000 1.061 19 V CA 0.034 62.342 62.300 0.012 0.000 0.913 19 V CB 2.082 33.766 31.823 -0.233 0.000 1.005 19 V HN 0.990 nan 8.190 nan 0.000 0.428 20 Q N 3.882 123.666 119.800 -0.026 0.000 2.288 20 Q HA 0.305 4.649 4.340 0.007 0.000 0.254 20 Q C 0.552 176.545 176.000 -0.011 0.000 0.932 20 Q CA -0.420 55.371 55.803 -0.019 0.000 0.902 20 Q CB 1.753 30.496 28.738 0.008 0.000 1.203 20 Q HN 0.722 nan 8.270 nan 0.000 0.415 21 Q N 1.945 121.751 119.800 0.011 0.000 2.050 21 Q HA -0.175 4.169 4.340 0.007 0.000 0.202 21 Q C 1.438 177.503 176.000 0.108 0.000 0.980 21 Q CA 1.459 57.319 55.803 0.095 0.000 0.840 21 Q CB 0.175 28.979 28.738 0.108 0.000 0.898 21 Q HN 0.638 nan 8.270 nan 0.000 0.424 22 E N 0.966 121.191 120.200 0.041 0.000 2.048 22 E HA -0.223 4.131 4.350 0.007 0.000 0.202 22 E C 1.994 178.602 176.600 0.012 0.000 1.021 22 E CA 1.280 57.683 56.400 0.005 0.000 0.825 22 E CB -0.248 29.452 29.700 -0.000 0.000 0.756 22 E HN 0.351 nan 8.360 nan 0.000 0.454 23 A N 1.146 123.984 122.820 0.031 0.000 1.958 23 A HA -0.219 4.105 4.320 0.007 0.000 0.221 23 A C 2.185 179.820 177.584 0.084 0.000 1.178 23 A CA 1.480 53.546 52.037 0.049 0.000 0.642 23 A CB -0.561 18.467 19.000 0.047 0.000 0.816 23 A HN 0.199 nan 8.150 nan 0.000 0.453 24 L N -0.411 120.870 121.223 0.096 0.000 2.131 24 L HA -0.047 4.298 4.340 0.007 0.000 0.206 24 L C 2.244 179.245 176.870 0.218 0.000 1.087 24 L CA 1.977 56.924 54.840 0.178 0.000 0.767 24 L CB -0.505 41.654 42.059 0.166 0.000 0.917 24 L HN 0.506 nan 8.230 nan 0.000 0.441 25 E N -0.446 119.752 120.200 -0.003 0.000 2.070 25 E HA -0.289 4.065 4.350 0.007 0.000 0.197 25 E C 2.183 178.731 176.600 -0.087 0.000 1.004 25 E CA 1.342 57.558 56.400 -0.305 0.000 0.805 25 E CB -0.357 29.097 29.700 -0.410 0.000 0.744 25 E HN 0.620 nan 8.360 nan 0.000 0.451 26 A N 1.396 124.209 122.820 -0.012 0.000 1.902 26 A HA -0.249 4.075 4.320 0.007 0.000 0.217 26 A C 2.125 179.746 177.584 0.061 0.000 1.181 26 A CA 1.816 53.861 52.037 0.014 0.000 0.623 26 A CB -0.744 18.273 19.000 0.027 0.000 0.818 26 A HN 0.380 nan 8.150 nan 0.000 0.443 27 H N 0.425 119.513 119.070 0.031 0.000 2.363 27 H HA -0.054 4.506 4.556 0.007 0.000 0.301 27 H C -0.019 175.344 175.328 0.059 0.000 1.074 27 H CA 1.361 57.443 56.048 0.056 0.000 1.354 27 H CB -0.189 29.629 29.762 0.093 0.000 1.397 27 H HN 0.386 nan 8.280 nan 0.000 0.516 28 D N -0.686 119.857 120.400 0.237 0.000 2.376 28 D HA 0.177 4.821 4.640 0.007 0.000 0.268 28 D C 0.814 177.124 176.300 0.016 0.000 1.252 28 D CA 0.297 54.380 54.000 0.137 0.000 1.041 28 D CB -0.028 40.919 40.800 0.245 0.000 1.109 28 D HN 0.380 nan 8.370 nan 0.000 0.552 29 G N -0.981 107.818 108.800 -0.001 0.000 4.420 29 G HA2 0.494 4.458 3.960 0.007 0.000 0.299 29 G HA3 0.494 4.458 3.960 0.007 0.000 0.299 29 G C -0.032 174.836 174.900 -0.053 0.000 1.343 29 G CA -0.256 44.823 45.100 -0.034 0.000 1.272 29 G HN 0.502 nan 8.290 nan 0.000 0.610 30 A N 0.988 123.748 122.820 -0.099 0.000 2.371 30 A HA 0.640 4.964 4.320 0.007 0.000 0.257 30 A C 1.080 178.562 177.584 -0.169 0.000 1.089 30 A CA -0.057 51.875 52.037 -0.175 0.000 0.794 30 A CB 0.375 19.110 19.000 -0.441 0.000 1.029 30 A HN 1.078 nan 8.150 nan 0.000 0.488 31 S N 1.720 117.339 115.700 -0.135 0.000 2.568 31 S HA 0.178 4.652 4.470 0.007 0.000 0.282 31 S C 0.099 174.613 174.600 -0.142 0.000 1.338 31 S CA -0.308 57.825 58.200 -0.110 0.000 1.045 31 S CB 0.235 63.388 63.200 -0.078 0.000 0.873 31 S HN 0.686 nan 8.310 nan 0.000 0.516 32 K N 1.238 121.573 120.400 -0.108 0.000 2.472 32 K HA 0.331 4.655 4.320 0.007 0.000 0.280 32 K C 1.366 177.904 176.600 -0.103 0.000 1.028 32 K CA 1.085 57.308 56.287 -0.106 0.000 1.045 32 K CB -0.520 31.938 32.500 -0.070 0.000 0.902 32 K HN 1.133 nan 8.250 nan 0.000 0.478 33 G N 3.333 112.062 108.800 -0.119 0.000 2.159 33 G HA2 -0.347 3.617 3.960 0.007 0.000 0.256 33 G HA3 -0.347 3.617 3.960 0.007 0.000 0.256 33 G C 0.744 175.599 174.900 -0.075 0.000 0.977 33 G CA 0.693 45.746 45.100 -0.079 0.000 0.652 33 G HN 0.738 nan 8.290 nan 0.000 0.531 34 K N -0.406 119.910 120.400 -0.140 0.000 2.211 34 K HA 0.080 4.404 4.320 0.007 0.000 0.203 34 K C 1.903 178.539 176.600 0.060 0.000 1.050 34 K CA 1.590 57.825 56.287 -0.088 0.000 0.945 34 K CB -0.213 32.202 32.500 -0.141 0.000 0.732 34 K HN 0.653 nan 8.250 nan 0.000 0.451 35 Y N -0.345 119.932 120.300 -0.039 0.000 2.343 35 Y HA -0.051 4.503 4.550 0.006 0.000 0.294 35 Y C 2.648 178.528 175.900 -0.033 0.000 1.122 35 Y CA 0.501 58.574 58.100 -0.045 0.000 1.173 35 Y CB -0.114 38.318 38.460 -0.048 0.000 1.077 35 Y HN 0.207 nan 8.280 nan 0.000 0.542 36 T N -1.285 113.330 114.554 0.102 0.000 2.867 36 T HA -0.080 4.274 4.350 0.007 0.000 0.268 36 T C 1.467 176.186 174.700 0.032 0.000 1.057 36 T CA 1.094 63.225 62.100 0.052 0.000 1.136 36 T CB -0.136 68.744 68.868 0.020 0.000 0.874 36 T HN 0.111 nan 8.240 nan 0.000 0.466 37 I N 1.013 121.595 120.570 0.021 0.000 3.366 37 I HA 0.331 4.505 4.170 0.007 0.000 0.267 37 I C 2.884 179.010 176.117 0.014 0.000 1.149 37 I CA 0.861 62.164 61.300 0.005 0.000 1.436 37 I CB -1.637 36.354 38.000 -0.014 0.000 1.379 37 I HN 0.377 nan 8.210 nan 0.000 0.460 38 G N 1.493 110.305 108.800 0.021 0.000 2.440 38 G HA2 -0.156 3.808 3.960 0.007 0.000 0.218 38 G HA3 -0.156 3.808 3.960 0.007 0.000 0.218 38 G C 1.724 176.654 174.900 0.050 0.000 1.154 38 G CA 0.667 45.782 45.100 0.026 0.000 0.767 38 G HN 0.277 nan 8.290 nan 0.000 0.552 39 L N -0.630 120.635 121.223 0.071 0.000 2.408 39 L HA 0.296 4.640 4.340 0.007 0.000 0.215 39 L C 2.045 178.996 176.870 0.135 0.000 1.081 39 L CA 0.577 55.473 54.840 0.093 0.000 0.840 39 L CB 0.157 42.221 42.059 0.008 0.000 1.002 39 L HN 0.405 nan 8.230 nan 0.000 0.468 40 G N -0.035 108.812 108.800 0.078 0.000 2.132 40 G HA2 -0.186 3.778 3.960 0.007 0.000 0.234 40 G HA3 -0.186 3.778 3.960 0.007 0.000 0.234 40 G C 0.011 174.938 174.900 0.045 0.000 0.989 40 G CA -0.316 44.815 45.100 0.051 0.000 0.676 40 G HN 0.232 nan 8.290 nan 0.000 0.522 41 Q N -0.088 119.742 119.800 0.051 0.000 2.274 41 Q HA 0.495 4.839 4.340 0.007 0.000 0.260 41 Q C 0.370 176.381 176.000 0.018 0.000 0.974 41 Q CA -0.617 55.202 55.803 0.028 0.000 0.876 41 Q CB 1.745 30.492 28.738 0.015 0.000 1.297 41 Q HN 0.264 nan 8.270 nan 0.000 0.446 42 D N -0.121 120.274 120.400 -0.009 0.000 2.490 42 D HA 0.079 4.723 4.640 0.007 0.000 0.244 42 D C 0.274 176.556 176.300 -0.030 0.000 0.979 42 D CA 0.556 54.547 54.000 -0.015 0.000 0.924 42 D CB 0.731 41.516 40.800 -0.025 0.000 1.075 42 D HN 0.392 nan 8.370 nan 0.000 0.488 43 C N 0.725 119.989 119.300 -0.059 0.000 3.086 43 C HA 0.690 5.154 4.460 0.007 0.000 0.311 43 C C -1.786 173.140 174.990 -0.106 0.000 1.260 43 C CA -0.806 58.163 59.018 -0.082 0.000 1.426 43 C CB 0.880 28.567 27.740 -0.089 0.000 1.826 43 C HN 0.269 nan 8.230 nan 0.000 0.474 44 L N 4.669 125.826 121.223 -0.109 0.000 2.404 44 L HA 0.771 5.115 4.340 0.007 0.000 0.272 44 L C -0.085 176.745 176.870 -0.067 0.000 0.980 44 L CA -0.067 54.723 54.840 -0.083 0.000 0.836 44 L CB 1.410 43.416 42.059 -0.089 0.000 1.238 44 L HN 0.964 nan 8.230 nan 0.000 0.408 45 A N 4.575 127.336 122.820 -0.098 0.000 2.306 45 A HA 0.790 5.114 4.320 0.007 0.000 0.314 45 A C -1.007 176.559 177.584 -0.030 0.000 1.164 45 A CA -0.348 51.578 52.037 -0.185 0.000 0.822 45 A CB 0.592 19.497 19.000 -0.159 0.000 1.130 45 A HN 0.645 nan 8.150 nan 0.000 0.496 46 F N -0.662 119.312 119.950 0.040 0.000 2.601 46 F HA 0.596 5.128 4.527 0.008 0.000 0.309 46 F C -0.638 175.203 175.800 0.068 0.000 1.089 46 F CA -1.722 56.326 58.000 0.079 0.000 0.940 46 F CB 0.250 39.347 39.000 0.162 0.000 1.273 46 F HN 0.411 nan 8.300 nan 0.000 0.450 47 C N 2.719 122.205 119.300 0.309 0.000 2.629 47 C HA 0.482 4.946 4.460 0.007 0.000 0.410 47 C C 1.309 176.492 174.990 0.322 0.000 1.339 47 C CA 0.139 59.308 59.018 0.252 0.000 1.810 47 C CB -0.582 27.282 27.740 0.207 0.000 2.549 47 C HN 1.008 nan 8.230 nan 0.000 0.589 48 T N 0.408 115.127 114.554 0.275 0.000 2.833 48 T HA 0.116 4.470 4.350 0.007 0.000 0.312 48 T C 1.153 175.981 174.700 0.213 0.000 1.085 48 T CA -0.164 62.089 62.100 0.255 0.000 0.955 48 T CB 0.406 69.416 68.868 0.238 0.000 1.353 48 T HN 0.761 nan 8.240 nan 0.000 0.544 49 E N -0.558 119.759 120.200 0.195 0.000 2.268 49 E HA -0.021 4.333 4.350 0.007 0.000 0.195 49 E C 1.914 178.653 176.600 0.231 0.000 0.995 49 E CA 0.374 56.891 56.400 0.195 0.000 0.836 49 E CB -0.200 29.601 29.700 0.170 0.000 0.763 49 E HN 0.576 nan 8.360 nan 0.000 0.491 50 L N 0.565 121.925 121.223 0.230 0.000 2.478 50 L HA 0.053 4.397 4.340 0.007 0.000 0.223 50 L C 0.503 177.556 176.870 0.304 0.000 1.140 50 L CA 0.585 55.587 54.840 0.270 0.000 0.842 50 L CB 0.135 42.332 42.059 0.229 0.000 0.953 50 L HN 0.030 nan 8.230 nan 0.000 0.452 51 E N -0.559 119.801 120.200 0.267 0.000 2.336 51 E HA 0.367 4.721 4.350 0.007 0.000 0.267 51 E C -1.371 175.369 176.600 0.233 0.000 0.906 51 E CA -0.646 55.914 56.400 0.266 0.000 0.781 51 E CB 2.095 31.950 29.700 0.259 0.000 1.261 51 E HN 0.036 nan 8.360 nan 0.000 0.436 52 D N -1.575 118.947 120.400 0.203 0.000 2.713 52 D HA -0.009 4.635 4.640 0.007 0.000 0.306 52 D C 0.572 176.902 176.300 0.050 0.000 1.299 52 D CA -0.536 53.548 54.000 0.140 0.000 0.823 52 D CB 0.202 41.094 40.800 0.154 0.000 1.353 52 D HN 0.243 nan 8.370 nan 0.000 0.447 53 V N -1.131 118.784 119.914 0.001 0.000 2.867 53 V HA -0.018 4.106 4.120 0.007 0.000 0.260 53 V C 1.748 177.705 176.094 -0.229 0.000 1.099 53 V CA 1.247 63.509 62.300 -0.063 0.000 1.122 53 V CB -1.047 30.756 31.823 -0.035 0.000 0.708 53 V HN 0.568 nan 8.190 nan 0.000 0.490 54 I N 1.773 122.135 120.570 -0.346 0.000 2.385 54 I HA -0.103 4.071 4.170 0.007 0.000 0.244 54 I C 2.955 178.532 176.117 -0.901 0.000 1.089 54 I CA 1.405 62.262 61.300 -0.739 0.000 1.410 54 I CB -0.511 36.934 38.000 -0.925 0.000 1.117 54 I HN 0.489 nan 8.210 nan 0.000 0.429 55 S N 1.612 117.009 115.700 -0.505 0.000 2.365 55 S HA -0.259 4.215 4.470 0.007 0.000 0.225 55 S C 2.107 176.609 174.600 -0.163 0.000 1.039 55 S CA 1.383 59.487 58.200 -0.160 0.000 1.033 55 S CB -0.707 62.615 63.200 0.204 0.000 0.887 55 S HN 0.321 nan 8.310 nan 0.000 0.447 56 M N 1.407 120.925 119.600 -0.137 0.000 2.108 56 M HA -0.085 4.399 4.480 0.007 0.000 0.261 56 M C 2.648 178.855 176.300 -0.156 0.000 1.066 56 M CA 1.722 56.950 55.300 -0.119 0.000 1.107 56 M CB -0.764 31.913 32.600 0.128 0.000 1.356 56 M HN 0.387 nan 8.290 nan 0.000 0.406 57 S N -0.018 115.544 115.700 -0.230 0.000 2.383 57 S HA -0.072 4.402 4.470 0.007 0.000 0.227 57 S C 1.536 176.024 174.600 -0.186 0.000 1.026 57 S CA 1.077 59.147 58.200 -0.218 0.000 0.981 57 S CB -0.257 62.737 63.200 -0.343 0.000 0.818 57 S HN 0.274 nan 8.310 nan 0.000 0.472 58 F N 2.637 122.418 119.950 -0.282 0.000 2.146 58 F HA 0.002 4.533 4.527 0.006 0.000 0.298 58 F C 2.209 177.833 175.800 -0.293 0.000 1.096 58 F CA 0.337 58.067 58.000 -0.450 0.000 1.275 58 F CB -1.159 37.272 39.000 -0.948 0.000 1.008 58 F HN 0.156 nan 8.300 nan 0.000 0.480 59 N N 0.585 119.281 118.700 -0.006 0.000 2.061 59 N HA -0.206 4.538 4.740 0.007 0.000 0.193 59 N C 2.050 177.572 175.510 0.020 0.000 1.030 59 N CA 1.733 54.755 53.050 -0.048 0.000 0.856 59 N CB -0.881 37.255 38.487 -0.585 0.000 1.023 59 N HN 0.288 nan 8.380 nan 0.000 0.424 60 A N 0.965 123.803 122.820 0.031 0.000 1.855 60 A HA -0.036 4.288 4.320 0.007 0.000 0.215 60 A C 2.598 180.241 177.584 0.098 0.000 1.191 60 A CA 1.344 53.443 52.037 0.104 0.000 0.613 60 A CB -0.880 18.193 19.000 0.122 0.000 0.829 60 A HN 0.088 nan 8.150 nan 0.000 0.442 61 V N 0.252 120.210 119.914 0.074 0.000 2.252 61 V HA -0.299 3.825 4.120 0.007 0.000 0.249 61 V C 2.733 178.869 176.094 0.070 0.000 1.056 61 V CA 2.650 64.999 62.300 0.082 0.000 1.022 61 V CB -1.577 30.303 31.823 0.095 0.000 0.641 61 V HN 0.622 nan 8.190 nan 0.000 0.445 62 T N -0.992 113.596 114.554 0.056 0.000 2.803 62 T HA -0.206 4.148 4.350 0.007 0.000 0.269 62 T C 2.083 176.835 174.700 0.087 0.000 1.052 62 T CA 1.815 63.950 62.100 0.059 0.000 1.136 62 T CB -0.264 68.685 68.868 0.135 0.000 0.864 62 T HN 0.489 nan 8.240 nan 0.000 0.467 63 S N 0.335 116.101 115.700 0.109 0.000 2.371 63 S HA 0.142 4.616 4.470 0.007 0.000 0.221 63 S C 1.931 176.626 174.600 0.158 0.000 1.036 63 S CA 0.303 58.573 58.200 0.117 0.000 0.965 63 S CB -0.423 62.853 63.200 0.126 0.000 0.845 63 S HN 0.436 nan 8.310 nan 0.000 0.475 64 L N 0.943 122.290 121.223 0.207 0.000 1.990 64 L HA -0.138 4.206 4.340 0.007 0.000 0.213 64 L C 2.174 179.230 176.870 0.309 0.000 1.072 64 L CA 1.325 56.362 54.840 0.328 0.000 0.755 64 L CB -0.359 41.812 42.059 0.188 0.000 0.889 64 L HN 0.319 nan 8.230 nan 0.000 0.432 65 L N 0.038 121.363 121.223 0.171 0.000 1.970 65 L HA -0.265 4.079 4.340 0.007 0.000 0.212 65 L C 2.465 179.416 176.870 0.135 0.000 1.071 65 L CA 1.856 56.777 54.840 0.134 0.000 0.751 65 L CB -1.051 41.043 42.059 0.058 0.000 0.889 65 L HN 0.304 nan 8.230 nan 0.000 0.432 66 E N -0.554 119.703 120.200 0.095 0.000 2.021 66 E HA -0.261 4.093 4.350 0.007 0.000 0.200 66 E C 2.085 178.717 176.600 0.053 0.000 1.015 66 E CA 1.662 58.099 56.400 0.062 0.000 0.824 66 E CB -0.164 29.562 29.700 0.043 0.000 0.762 66 E HN 0.414 nan 8.360 nan 0.000 0.454 67 K N -0.277 120.142 120.400 0.032 0.000 2.283 67 K HA -0.112 4.212 4.320 0.007 0.000 0.202 67 K C 1.363 177.858 176.600 -0.176 0.000 1.048 67 K CA 0.860 57.093 56.287 -0.090 0.000 0.948 67 K CB 0.037 32.442 32.500 -0.158 0.000 0.742 67 K HN 0.256 nan 8.250 nan 0.000 0.458 68 Y N 0.346 120.676 120.300 0.050 0.000 2.485 68 Y HA 0.076 4.628 4.550 0.003 0.000 0.260 68 Y C 0.085 176.002 175.900 0.027 0.000 1.173 68 Y CA -0.303 57.831 58.100 0.056 0.000 1.252 68 Y CB 0.562 39.108 38.460 0.144 0.000 1.123 68 Y HN -0.140 nan 8.280 nan 0.000 0.524 69 K N -0.477 120.007 120.400 0.141 0.000 3.130 69 K HA -0.187 4.137 4.320 0.007 0.000 0.282 69 K C -0.860 175.816 176.600 0.127 0.000 1.145 69 K CA 0.368 56.711 56.287 0.093 0.000 0.831 69 K CB -1.615 30.910 32.500 0.042 0.000 1.226 69 K HN 0.138 nan 8.250 nan 0.000 0.478 70 I N 1.877 122.550 120.570 0.172 0.000 2.441 70 I HA 0.057 4.231 4.170 0.007 0.000 0.287 70 I C 0.915 177.129 176.117 0.160 0.000 1.049 70 I CA -1.028 60.381 61.300 0.183 0.000 1.381 70 I CB 0.528 38.613 38.000 0.142 0.000 1.409 70 I HN 0.208 nan 8.210 nan 0.000 0.523 71 D N 7.700 128.209 120.400 0.181 0.000 2.193 71 D HA 0.277 4.921 4.640 0.007 0.000 0.249 71 D C -2.353 174.055 176.300 0.179 0.000 1.034 71 D CA -1.626 52.459 54.000 0.143 0.000 0.902 71 D CB 2.649 43.518 40.800 0.114 0.000 1.182 71 D HN 0.175 nan 8.370 nan 0.000 0.436 72 P HA -0.016 nan 4.420 nan 0.000 0.229 72 P C 0.915 178.409 177.300 0.322 0.000 1.160 72 P CA 0.735 63.965 63.100 0.216 0.000 0.777 72 P CB 0.223 31.919 31.700 -0.006 0.000 0.814 73 K N -0.402 120.122 120.400 0.206 0.000 2.439 73 K HA -0.032 4.292 4.320 0.007 0.000 0.197 73 K C 1.547 178.245 176.600 0.163 0.000 1.041 73 K CA 0.694 57.083 56.287 0.170 0.000 0.970 73 K CB -0.074 32.490 32.500 0.107 0.000 0.773 73 K HN 0.202 nan 8.250 nan 0.000 0.479 74 Q N 0.328 120.260 119.800 0.220 0.000 2.360 74 Q HA 0.097 4.441 4.340 0.007 0.000 0.202 74 Q C 0.168 176.343 176.000 0.292 0.000 0.915 74 Q CA 0.306 56.245 55.803 0.226 0.000 0.943 74 Q CB 0.501 29.432 28.738 0.322 0.000 1.064 74 Q HN 0.174 nan 8.270 nan 0.000 0.511 75 I N 0.451 121.188 120.570 0.279 0.000 2.337 75 I HA 0.151 4.325 4.170 0.007 0.000 0.291 75 I C 1.307 177.443 176.117 0.032 0.000 1.046 75 I CA 0.093 61.507 61.300 0.191 0.000 1.324 75 I CB 0.781 38.879 38.000 0.162 0.000 1.409 75 I HN -0.018 nan 8.210 nan 0.000 0.494 76 G N 6.510 115.349 108.800 0.065 0.000 2.833 76 G HA2 0.106 4.070 3.960 0.007 0.000 0.214 76 G HA3 0.106 4.070 3.960 0.007 0.000 0.214 76 G C 0.650 175.333 174.900 -0.363 0.000 1.075 76 G CA -0.175 44.939 45.100 0.024 0.000 0.799 76 G HN 0.481 nan 8.290 nan 0.000 0.541 77 R N -0.133 119.999 120.500 -0.613 0.000 2.575 77 R HA 0.638 4.982 4.340 0.007 0.000 0.293 77 R C -2.201 173.831 176.300 -0.447 0.000 0.983 77 R CA -0.724 54.885 56.100 -0.818 0.000 0.887 77 R CB 1.780 31.133 30.300 -1.579 0.000 1.184 77 R HN 0.078 nan 8.270 nan 0.000 0.445 78 L N 2.683 123.679 121.223 -0.378 0.000 2.482 78 L HA 0.536 4.880 4.340 0.007 0.000 0.269 78 L C -1.604 175.136 176.870 -0.217 0.000 0.967 78 L CA -0.048 54.632 54.840 -0.266 0.000 0.851 78 L CB 2.026 43.902 42.059 -0.304 0.000 1.242 78 L HN 0.763 nan 8.230 nan 0.000 0.404 79 E N 3.515 123.610 120.200 -0.175 0.000 2.317 79 E HA 0.721 5.075 4.350 0.007 0.000 0.270 79 E C -1.550 174.980 176.600 -0.118 0.000 0.885 79 E CA -0.978 55.332 56.400 -0.150 0.000 0.760 79 E CB 3.042 32.643 29.700 -0.164 0.000 1.227 79 E HN 0.409 nan 8.360 nan 0.000 0.434 80 V N 1.413 121.270 119.914 -0.096 0.000 2.540 80 V HA 0.605 4.729 4.120 0.007 0.000 0.302 80 V C 0.126 176.179 176.094 -0.068 0.000 1.035 80 V CA -0.663 61.591 62.300 -0.076 0.000 0.873 80 V CB 1.875 33.661 31.823 -0.061 0.000 0.992 80 V HN 0.764 nan 8.190 nan 0.000 0.428 81 G N 2.111 110.872 108.800 -0.063 0.000 2.388 81 G HA2 0.679 4.643 3.960 0.007 0.000 0.330 81 G HA3 0.679 4.643 3.960 0.007 0.000 0.330 81 G C -0.634 174.266 174.900 -0.000 0.000 1.142 81 G CA -0.306 44.768 45.100 -0.043 0.000 0.908 81 G HN 0.873 nan 8.290 nan 0.000 0.473 82 S N 0.067 115.780 115.700 0.021 0.000 2.611 82 S HA 0.373 4.847 4.470 0.007 0.000 0.270 82 S C -0.271 174.373 174.600 0.072 0.000 1.131 82 S CA -0.042 58.195 58.200 0.061 0.000 0.826 82 S CB 1.358 64.583 63.200 0.042 0.000 1.095 82 S HN 0.912 nan 8.310 nan 0.000 0.461 83 E N 0.185 120.456 120.200 0.117 0.000 2.676 83 E HA 0.272 4.626 4.350 0.007 0.000 0.222 83 E C -0.585 176.099 176.600 0.139 0.000 0.968 83 E CA -0.359 56.105 56.400 0.107 0.000 1.090 83 E CB 0.640 30.381 29.700 0.068 0.000 1.066 83 E HN 0.332 nan 8.360 nan 0.000 0.496 84 T N 2.307 116.949 114.554 0.147 0.000 2.891 84 T HA 0.258 4.612 4.350 0.007 0.000 0.315 84 T C -0.282 174.490 174.700 0.120 0.000 1.054 84 T CA -0.482 61.704 62.100 0.143 0.000 0.958 84 T CB 0.986 69.935 68.868 0.135 0.000 1.008 84 T HN 0.255 nan 8.240 nan 0.000 0.521 85 V N 4.730 124.731 119.914 0.145 0.000 2.407 85 V HA 0.535 4.659 4.120 0.007 0.000 0.278 85 V C 0.781 176.945 176.094 0.117 0.000 1.037 85 V CA -0.448 61.916 62.300 0.106 0.000 0.900 85 V CB 0.310 32.181 31.823 0.080 0.000 0.983 85 V HN 0.833 nan 8.190 nan 0.000 0.459 86 I N 1.579 122.175 120.570 0.042 0.000 3.526 86 I HA 0.502 4.676 4.170 0.007 0.000 0.294 86 I C 0.528 176.618 176.117 -0.044 0.000 1.229 86 I CA 0.534 61.828 61.300 -0.010 0.000 1.408 86 I CB 0.373 38.358 38.000 -0.024 0.000 1.127 86 I HN 0.663 nan 8.210 nan 0.000 0.439 87 D N 1.156 121.555 120.400 -0.002 0.000 2.738 87 D HA 0.254 4.898 4.640 0.007 0.000 0.237 87 D C -0.125 176.173 176.300 -0.005 0.000 1.123 87 D CA -0.431 53.565 54.000 -0.007 0.000 0.856 87 D CB 2.283 43.128 40.800 0.076 0.000 1.552 87 D HN 0.058 nan 8.370 nan 0.000 0.480 88 K N 0.574 120.955 120.400 -0.033 0.000 2.459 88 K HA 0.005 4.329 4.320 0.007 0.000 0.193 88 K C 1.254 177.848 176.600 -0.009 0.000 1.030 88 K CA 0.272 56.548 56.287 -0.017 0.000 1.026 88 K CB 0.445 32.928 32.500 -0.028 0.000 0.809 88 K HN 0.220 nan 8.250 nan 0.000 0.504 89 S N -0.042 115.652 115.700 -0.009 0.000 2.692 89 S HA 0.073 4.547 4.470 0.007 0.000 0.269 89 S C 0.033 174.633 174.600 -0.001 0.000 1.080 89 S CA -0.406 57.788 58.200 -0.010 0.000 1.058 89 S CB 0.393 63.579 63.200 -0.024 0.000 0.982 89 S HN 0.038 nan 8.310 nan 0.000 0.534 90 K N 3.324 123.734 120.400 0.017 0.000 2.284 90 K HA 0.361 4.685 4.320 0.007 0.000 0.287 90 K C -0.125 176.544 176.600 0.116 0.000 1.081 90 K CA -0.175 56.131 56.287 0.032 0.000 0.910 90 K CB 0.715 33.219 32.500 0.007 0.000 1.088 90 K HN 0.476 nan 8.250 nan 0.000 0.478 91 S N 3.534 119.282 115.700 0.080 0.000 2.603 91 S HA 0.140 4.614 4.470 0.007 0.000 0.268 91 S C 1.491 176.216 174.600 0.207 0.000 1.317 91 S CA -0.686 57.571 58.200 0.095 0.000 1.012 91 S CB 0.681 63.899 63.200 0.030 0.000 0.926 91 S HN 0.624 nan 8.310 nan 0.000 0.539 92 I N 0.904 121.551 120.570 0.129 0.000 2.335 92 I HA -0.164 4.010 4.170 0.007 0.000 0.251 92 I C 2.745 178.931 176.117 0.115 0.000 1.129 92 I CA 1.133 62.490 61.300 0.095 0.000 1.402 92 I CB -0.410 37.542 38.000 -0.080 0.000 1.069 92 I HN 0.735 nan 8.210 nan 0.000 0.424 93 K N 1.312 121.743 120.400 0.052 0.000 2.113 93 K HA -0.234 4.090 4.320 0.007 0.000 0.208 93 K C 2.119 178.748 176.600 0.048 0.000 1.047 93 K CA 2.392 58.690 56.287 0.018 0.000 0.928 93 K CB -0.409 32.070 32.500 -0.035 0.000 0.716 93 K HN 0.515 nan 8.250 nan 0.000 0.446 94 T N -1.934 112.653 114.554 0.055 0.000 2.904 94 T HA -0.073 4.282 4.350 0.007 0.000 0.267 94 T C 2.015 176.722 174.700 0.011 0.000 1.059 94 T CA 0.865 62.956 62.100 -0.014 0.000 1.137 94 T CB -0.549 68.254 68.868 -0.108 0.000 0.879 94 T HN 0.115 nan 8.240 nan 0.000 0.467 95 F N 1.022 120.971 119.950 -0.002 0.000 2.171 95 F HA 0.127 4.658 4.527 0.007 0.000 0.300 95 F C 2.021 177.926 175.800 0.175 0.000 1.090 95 F CA 0.399 58.425 58.000 0.042 0.000 1.293 95 F CB -0.483 38.466 39.000 -0.085 0.000 1.013 95 F HN 0.114 nan 8.300 nan 0.000 0.486 96 L N -0.827 120.578 121.223 0.303 0.000 2.275 96 L HA -0.156 4.189 4.340 0.007 0.000 0.215 96 L C 2.109 179.220 176.870 0.402 0.000 1.119 96 L CA 1.222 56.290 54.840 0.381 0.000 0.790 96 L CB -0.954 41.224 42.059 0.200 0.000 0.919 96 L HN 0.134 nan 8.230 nan 0.000 0.443 97 M N -1.130 118.630 119.600 0.266 0.000 2.374 97 M HA -0.161 4.323 4.480 0.007 0.000 0.264 97 M C 2.097 178.522 176.300 0.209 0.000 1.067 97 M CA 1.089 56.535 55.300 0.244 0.000 1.103 97 M CB -0.903 31.748 32.600 0.086 0.000 1.402 97 M HN 0.390 nan 8.290 nan 0.000 0.444 98 Q N -0.253 119.639 119.800 0.154 0.000 2.096 98 Q HA -0.220 4.124 4.340 0.007 0.000 0.208 98 Q C 1.800 177.774 176.000 -0.044 0.000 0.993 98 Q CA 1.178 57.001 55.803 0.033 0.000 0.862 98 Q CB -0.423 28.302 28.738 -0.023 0.000 0.915 98 Q HN 0.328 nan 8.270 nan 0.000 0.416 99 L N -0.775 120.391 121.223 -0.094 0.000 2.261 99 L HA -0.133 4.211 4.340 0.007 0.000 0.216 99 L C 1.582 178.223 176.870 -0.381 0.000 1.114 99 L CA 1.590 56.253 54.840 -0.294 0.000 0.777 99 L CB -0.610 41.197 42.059 -0.420 0.000 0.910 99 L HN 0.174 nan 8.230 nan 0.000 0.440 100 F N -1.318 118.622 119.950 -0.017 0.000 2.695 100 F HA 0.129 4.659 4.527 0.006 0.000 0.303 100 F C 2.034 177.829 175.800 -0.007 0.000 1.091 100 F CA -0.069 57.928 58.000 -0.005 0.000 1.300 100 F CB -0.156 38.844 39.000 0.001 0.000 1.071 100 F HN 0.107 nan 8.300 nan 0.000 0.578 101 E N 0.457 120.725 120.200 0.113 0.000 2.435 101 E HA -0.072 4.282 4.350 0.007 0.000 0.195 101 E C 1.786 178.407 176.600 0.034 0.000 1.029 101 E CA 0.342 56.784 56.400 0.069 0.000 0.865 101 E CB 0.151 29.879 29.700 0.046 0.000 0.833 101 E HN 0.217 nan 8.360 nan 0.000 0.510 102 K N 0.070 120.474 120.400 0.007 0.000 2.167 102 K HA -0.049 4.275 4.320 0.007 0.000 0.203 102 K C 2.047 178.650 176.600 0.006 0.000 1.052 102 K CA 0.933 57.215 56.287 -0.008 0.000 0.956 102 K CB -0.409 32.068 32.500 -0.039 0.000 0.735 102 K HN 0.291 nan 8.250 nan 0.000 0.451 103 C N -0.709 118.605 119.300 0.022 0.000 2.974 103 C HA 0.575 5.039 4.460 0.007 0.000 0.282 103 C C 1.317 176.340 174.990 0.056 0.000 1.292 103 C CA -0.220 58.821 59.018 0.038 0.000 1.710 103 C CB -0.774 26.993 27.740 0.045 0.000 2.036 103 C HN 0.578 nan 8.230 nan 0.000 0.629 104 G N 2.292 111.128 108.800 0.059 0.000 2.179 104 G HA2 -0.286 3.678 3.960 0.007 0.000 0.257 104 G HA3 -0.286 3.678 3.960 0.007 0.000 0.257 104 G C -0.272 174.665 174.900 0.062 0.000 1.010 104 G CA 0.546 45.677 45.100 0.052 0.000 0.736 104 G HN 0.789 nan 8.290 nan 0.000 0.513 105 N N 0.621 119.382 118.700 0.102 0.000 2.521 105 N HA 0.444 5.188 4.740 0.007 0.000 0.236 105 N C 1.373 176.915 175.510 0.053 0.000 1.067 105 N CA 0.427 53.531 53.050 0.091 0.000 0.939 105 N CB 0.588 39.167 38.487 0.153 0.000 1.201 105 N HN 0.346 nan 8.380 nan 0.000 0.511 106 T N -1.512 113.049 114.554 0.011 0.000 3.003 106 T HA 0.118 4.472 4.350 0.007 0.000 0.261 106 T C 0.352 175.021 174.700 -0.052 0.000 1.003 106 T CA -0.296 61.792 62.100 -0.019 0.000 0.917 106 T CB 0.007 68.872 68.868 -0.005 0.000 1.084 106 T HN 0.198 nan 8.240 nan 0.000 0.522 107 D N 2.553 122.926 120.400 -0.044 0.000 2.551 107 D HA 0.274 4.918 4.640 0.007 0.000 0.223 107 D C -0.861 175.386 176.300 -0.089 0.000 1.144 107 D CA -0.006 53.962 54.000 -0.053 0.000 1.025 107 D CB -0.013 40.771 40.800 -0.026 0.000 1.085 107 D HN 0.189 nan 8.370 nan 0.000 0.506 108 V N 3.402 123.232 119.914 -0.141 0.000 2.445 108 V HA 0.197 4.321 4.120 0.007 0.000 0.283 108 V C 0.451 176.397 176.094 -0.247 0.000 1.014 108 V CA -0.998 61.166 62.300 -0.227 0.000 0.852 108 V CB 1.535 33.158 31.823 -0.333 0.000 1.021 108 V HN 0.228 nan 8.190 nan 0.000 0.435 109 E N 2.422 122.447 120.200 -0.292 0.000 2.409 109 E HA 0.550 4.905 4.350 0.007 0.000 0.257 109 E C 0.646 177.057 176.600 -0.315 0.000 1.150 109 E CA 0.805 57.029 56.400 -0.294 0.000 0.942 109 E CB 0.944 30.438 29.700 -0.343 0.000 0.979 109 E HN 1.111 nan 8.360 nan 0.000 0.447 110 G N -0.882 107.775 108.800 -0.239 0.000 2.640 110 G HA2 0.095 4.059 3.960 0.007 0.000 0.686 110 G HA3 0.095 4.059 3.960 0.007 0.000 0.686 110 G C -0.581 174.229 174.900 -0.150 0.000 1.229 110 G CA -0.541 44.432 45.100 -0.211 0.000 0.796 110 G HN 0.665 nan 8.290 nan 0.000 0.654 111 V N -2.236 117.608 119.914 -0.117 0.000 3.528 111 V HA 0.967 5.091 4.120 0.007 0.000 0.301 111 V C -0.339 175.712 176.094 -0.072 0.000 1.332 111 V CA -0.550 61.701 62.300 -0.083 0.000 1.004 111 V CB 1.275 33.060 31.823 -0.064 0.000 1.222 111 V HN 0.722 nan 8.190 nan 0.000 0.478 112 D N 1.103 121.474 120.400 -0.048 0.000 2.225 112 D HA 0.633 5.277 4.640 0.007 0.000 0.249 112 D C -0.516 175.761 176.300 -0.040 0.000 1.052 112 D CA 0.138 54.114 54.000 -0.040 0.000 0.909 112 D CB 1.503 42.293 40.800 -0.018 0.000 1.186 112 D HN 0.616 nan 8.370 nan 0.000 0.431 113 S N 0.484 116.158 115.700 -0.043 0.000 2.437 113 S HA 0.513 4.987 4.470 0.007 0.000 0.305 113 S C -0.358 174.235 174.600 -0.011 0.000 1.109 113 S CA -0.623 57.556 58.200 -0.034 0.000 1.099 113 S CB 1.064 64.231 63.200 -0.056 0.000 1.004 113 S HN 0.267 nan 8.310 nan 0.000 0.475 114 T N 4.291 118.847 114.554 0.003 0.000 2.792 114 T HA 0.507 4.861 4.350 0.007 0.000 0.280 114 T C -0.461 174.254 174.700 0.025 0.000 0.990 114 T CA -0.719 61.392 62.100 0.017 0.000 0.960 114 T CB 0.437 69.317 68.868 0.020 0.000 0.939 114 T HN 0.585 nan 8.240 nan 0.000 0.439 115 N N 2.177 120.898 118.700 0.034 0.000 3.193 115 N HA 0.362 5.106 4.740 0.007 0.000 0.234 115 N C -0.226 175.268 175.510 -0.027 0.000 1.267 115 N CA 0.167 53.220 53.050 0.004 0.000 0.875 115 N CB 1.287 39.757 38.487 -0.030 0.000 1.592 115 N HN 0.997 nan 8.380 nan 0.000 0.648 119 G N 0.867 109.666 108.800 -0.001 0.000 2.517 119 G HA2 -0.282 3.682 3.960 0.007 0.000 0.222 119 G HA3 -0.282 3.682 3.960 0.007 0.000 0.222 119 G C 1.672 176.498 174.900 -0.123 0.000 1.109 119 G CA 1.344 46.416 45.100 -0.047 0.000 0.746 119 G HN 0.645 nan 8.290 nan 0.000 0.576 120 G N -0.029 108.708 108.800 -0.105 0.000 2.394 120 G HA2 -0.092 3.872 3.960 0.007 0.000 0.214 120 G HA3 -0.092 3.872 3.960 0.007 0.000 0.214 120 G C 1.826 176.593 174.900 -0.221 0.000 1.176 120 G CA 1.605 46.627 45.100 -0.130 0.000 0.786 120 G HN 0.364 nan 8.290 nan 0.000 0.533 121 T N 1.960 116.403 114.554 -0.186 0.000 2.665 121 T HA -0.111 4.243 4.350 0.007 0.000 0.268 121 T C 2.797 177.263 174.700 -0.391 0.000 1.035 121 T CA 1.759 63.709 62.100 -0.249 0.000 1.151 121 T CB -0.462 68.167 68.868 -0.398 0.000 0.862 121 T HN 0.368 nan 8.240 nan 0.000 0.438 122 A N 1.341 123.877 122.820 -0.474 0.000 1.940 122 A HA 0.099 4.423 4.320 0.007 0.000 0.219 122 A C 2.630 180.089 177.584 -0.208 0.000 1.176 122 A CA 1.960 53.830 52.037 -0.278 0.000 0.631 122 A CB -1.068 17.848 19.000 -0.141 0.000 0.814 122 A HN 0.535 nan 8.150 nan 0.000 0.446 123 A N -0.492 122.204 122.820 -0.206 0.000 1.873 123 A HA 0.030 4.354 4.320 0.007 0.000 0.215 123 A C 2.148 179.602 177.584 -0.216 0.000 1.186 123 A CA 1.636 53.560 52.037 -0.187 0.000 0.616 123 A CB -0.627 18.269 19.000 -0.173 0.000 0.823 123 A HN 0.811 nan 8.150 nan 0.000 0.442 124 L N -0.047 121.021 121.223 -0.259 0.000 2.056 124 L HA -0.086 4.258 4.340 0.007 0.000 0.207 124 L C 2.217 178.885 176.870 -0.337 0.000 1.078 124 L CA 1.573 56.246 54.840 -0.278 0.000 0.749 124 L CB -0.472 41.415 42.059 -0.288 0.000 0.901 124 L HN 0.393 nan 8.230 nan 0.000 0.433 125 L N -0.170 120.844 121.223 -0.349 0.000 2.013 125 L HA -0.265 4.079 4.340 0.007 0.000 0.212 125 L C 2.437 179.144 176.870 -0.270 0.000 1.073 125 L CA 1.557 56.174 54.840 -0.371 0.000 0.753 125 L CB -1.045 40.844 42.059 -0.284 0.000 0.890 125 L HN 0.398 nan 8.230 nan 0.000 0.432 126 N N -0.359 118.224 118.700 -0.195 0.000 2.104 126 N HA -0.185 4.559 4.740 0.007 0.000 0.190 126 N C 1.900 177.354 175.510 -0.093 0.000 1.024 126 N CA 1.630 54.603 53.050 -0.129 0.000 0.853 126 N CB -0.703 37.713 38.487 -0.119 0.000 1.008 126 N HN 0.360 nan 8.380 nan 0.000 0.424 127 C N 0.135 119.360 119.300 -0.125 0.000 2.413 127 C HA -0.036 4.428 4.460 0.007 0.000 0.276 127 C C 2.861 177.812 174.990 -0.065 0.000 1.248 127 C CA 0.320 59.308 59.018 -0.049 0.000 1.742 127 C CB -0.930 26.750 27.740 -0.101 0.000 2.017 127 C HN 0.216 nan 8.230 nan 0.000 0.481 128 V N 2.082 121.837 119.914 -0.266 0.000 2.233 128 V HA -0.250 3.874 4.120 0.007 0.000 0.247 128 V C 2.174 178.108 176.094 -0.268 0.000 1.050 128 V CA 2.362 64.436 62.300 -0.376 0.000 1.010 128 V CB -0.762 30.617 31.823 -0.739 0.000 0.637 128 V HN 0.541 nan 8.190 nan 0.000 0.444 129 N N -1.020 117.555 118.700 -0.209 0.000 2.137 129 N HA -0.254 4.490 4.740 0.007 0.000 0.190 129 N C 1.428 176.897 175.510 -0.067 0.000 1.017 129 N CA 1.896 54.864 53.050 -0.136 0.000 0.859 129 N CB -0.574 37.854 38.487 -0.098 0.000 1.002 129 N HN 0.768 nan 8.380 nan 0.000 0.428 130 W N 1.834 123.020 121.300 -0.189 0.000 2.363 130 W HA -0.068 4.595 4.660 0.006 0.000 0.296 130 W C 1.806 178.190 176.519 -0.225 0.000 1.212 130 W CA 0.783 58.049 57.345 -0.131 0.000 1.260 130 W CB -0.317 29.097 29.460 -0.077 0.000 1.131 130 W HN -0.204 nan 8.180 nan 0.000 0.530 131 V N 0.888 120.461 119.914 -0.568 0.000 2.427 131 V HA -0.243 3.881 4.120 0.007 0.000 0.248 131 V C 1.744 177.180 176.094 -1.096 0.000 1.051 131 V CA 2.178 63.626 62.300 -1.420 0.000 1.048 131 V CB -0.794 30.376 31.823 -1.088 0.000 0.666 131 V HN 0.150 nan 8.190 nan 0.000 0.456 132 E N 0.631 120.480 120.200 -0.584 0.000 2.511 132 E HA 0.019 4.373 4.350 0.007 0.000 0.196 132 E C 0.926 177.375 176.600 -0.252 0.000 1.066 132 E CA 0.305 56.475 56.400 -0.384 0.000 0.871 132 E CB 0.101 29.640 29.700 -0.268 0.000 0.863 132 E HN 0.701 nan 8.360 nan 0.000 0.520 133 S N -0.698 114.849 115.700 -0.255 0.000 2.690 133 S HA 0.203 4.677 4.470 0.007 0.000 0.291 133 S C 0.501 175.061 174.600 -0.067 0.000 1.138 133 S CA -0.772 57.355 58.200 -0.121 0.000 1.013 133 S CB 1.374 64.537 63.200 -0.061 0.000 1.053 133 S HN -0.000 nan 8.310 nan 0.000 0.539 134 N N 0.731 119.415 118.700 -0.027 0.000 2.520 134 N HA -0.070 4.674 4.740 0.007 0.000 0.185 134 N C 1.407 176.920 175.510 0.006 0.000 1.068 134 N CA 0.910 53.956 53.050 -0.007 0.000 0.911 134 N CB -0.067 38.418 38.487 -0.004 0.000 0.961 134 N HN 0.747 nan 8.380 nan 0.000 0.446 135 S N -0.953 114.756 115.700 0.016 0.000 2.575 135 S HA 0.012 4.486 4.470 0.007 0.000 0.215 135 S C 0.088 174.706 174.600 0.031 0.000 0.966 135 S CA -0.724 57.507 58.200 0.050 0.000 0.911 135 S CB -0.247 63.025 63.200 0.120 0.000 0.780 135 S HN 0.329 nan 8.310 nan 0.000 0.514 136 W N 4.726 125.803 121.300 -0.372 0.000 2.322 136 W HA 0.235 4.899 4.660 0.007 0.000 0.328 136 W C 0.362 176.678 176.519 -0.338 0.000 1.395 136 W CA -0.393 56.558 57.345 -0.657 0.000 1.267 136 W CB 0.554 29.558 29.460 -0.759 0.000 1.259 136 W HN 0.366 nan 8.180 nan 0.000 0.560 137 D N 3.306 123.353 120.400 -0.588 0.000 2.342 137 D HA 0.120 4.764 4.640 0.007 0.000 0.221 137 D C 1.520 177.307 176.300 -0.854 0.000 1.101 137 D CA 0.430 54.139 54.000 -0.484 0.000 0.837 137 D CB -0.234 40.476 40.800 -0.151 0.000 0.938 137 D HN 0.733 nan 8.370 nan 0.000 0.508 138 G N 0.412 108.070 108.800 -1.903 0.000 2.176 138 G HA2 -0.313 3.651 3.960 0.007 0.000 0.253 138 G HA3 -0.313 3.651 3.960 0.007 0.000 0.253 138 G C 0.426 174.613 174.900 -1.188 0.000 0.979 138 G CA 0.074 43.962 45.100 -2.020 0.000 0.641 138 G HN 0.485 nan 8.290 nan 0.000 0.530 139 R N -0.981 119.125 120.500 -0.656 0.000 2.608 139 R HA 0.637 4.981 4.340 0.007 0.000 0.255 139 R C 0.136 176.612 176.300 0.294 0.000 1.086 139 R CA -0.796 55.231 56.100 -0.121 0.000 1.125 139 R CB 0.472 30.802 30.300 0.049 0.000 1.193 139 R HN 0.240 nan 8.270 nan 0.000 0.553 140 Y N -0.604 119.911 120.300 0.358 0.000 2.397 140 Y HA 0.203 4.757 4.550 0.007 0.000 0.335 140 Y C 1.330 177.476 175.900 0.410 0.000 1.213 140 Y CA -0.041 58.272 58.100 0.355 0.000 1.391 140 Y CB 0.624 39.197 38.460 0.188 0.000 1.293 140 Y HN 0.583 nan 8.280 nan 0.000 0.557 141 G N 2.487 111.622 108.800 0.559 0.000 2.451 141 G HA2 0.546 4.510 3.960 0.007 0.000 0.303 141 G HA3 0.546 4.510 3.960 0.007 0.000 0.303 141 G C -1.548 173.407 174.900 0.091 0.000 1.166 141 G CA -0.685 44.556 45.100 0.235 0.000 0.884 141 G HN 0.557 nan 8.290 nan 0.000 0.514 142 L N 1.429 122.639 121.223 -0.021 0.000 2.438 142 L HA 0.482 4.826 4.340 0.007 0.000 0.270 142 L C -1.017 175.804 176.870 -0.083 0.000 0.972 142 L CA -0.764 54.055 54.840 -0.034 0.000 0.831 142 L CB 2.150 44.217 42.059 0.014 0.000 1.273 142 L HN 0.265 nan 8.230 nan 0.000 0.405 143 V N 5.278 125.135 119.914 -0.096 0.000 2.459 143 V HA 0.469 4.593 4.120 0.007 0.000 0.295 143 V C -0.212 175.820 176.094 -0.104 0.000 1.029 143 V CA -0.515 61.709 62.300 -0.127 0.000 0.874 143 V CB 2.075 33.789 31.823 -0.182 0.000 0.985 143 V HN 0.484 nan 8.190 nan 0.000 0.438 144 I N 3.925 124.441 120.570 -0.090 0.000 2.404 144 I HA 0.408 4.582 4.170 0.007 0.000 0.293 144 I C -0.174 175.905 176.117 -0.065 0.000 0.992 144 I CA 0.142 61.405 61.300 -0.061 0.000 1.149 144 I CB 1.511 39.486 38.000 -0.042 0.000 1.315 144 I HN 0.573 nan 8.210 nan 0.000 0.446 145 C N 4.276 123.554 119.300 -0.037 0.000 2.239 145 C HA 0.659 5.123 4.460 0.007 0.000 0.325 145 C C 0.564 175.590 174.990 0.060 0.000 1.231 145 C CA -0.539 58.486 59.018 0.012 0.000 1.652 145 C CB -0.214 27.555 27.740 0.047 0.000 2.284 145 C HN 0.795 nan 8.230 nan 0.000 0.499 146 T N 2.845 117.430 114.554 0.052 0.000 2.893 146 T HA 0.654 5.008 4.350 0.007 0.000 0.293 146 T C -1.498 173.260 174.700 0.096 0.000 1.027 146 T CA -0.160 61.978 62.100 0.064 0.000 0.988 146 T CB 1.020 69.891 68.868 0.005 0.000 1.043 146 T HN 0.760 nan 8.240 nan 0.000 0.461 147 D N 1.101 121.571 120.400 0.116 0.000 2.683 147 D HA 0.361 5.005 4.640 0.007 0.000 0.246 147 D C -1.611 174.737 176.300 0.079 0.000 1.238 147 D CA -0.377 53.709 54.000 0.142 0.000 0.759 147 D CB 2.222 43.172 40.800 0.250 0.000 1.349 147 D HN 0.491 nan 8.370 nan 0.000 0.426 148 S N 0.338 116.073 115.700 0.057 0.000 2.652 148 S HA 0.639 5.113 4.470 0.007 0.000 0.252 148 S C -0.926 173.611 174.600 -0.105 0.000 1.219 148 S CA -0.471 57.729 58.200 -0.001 0.000 1.151 148 S CB 0.451 63.686 63.200 0.058 0.000 1.080 148 S HN 0.536 nan 8.310 nan 0.000 0.481 149 A N 4.248 126.868 122.820 -0.333 0.000 2.396 149 A HA 0.642 4.966 4.320 0.007 0.000 0.279 149 A C -0.089 177.418 177.584 -0.127 0.000 1.165 149 A CA -0.305 51.423 52.037 -0.514 0.000 0.824 149 A CB -0.130 18.337 19.000 -0.888 0.000 1.100 149 A HN 1.198 nan 8.150 nan 0.000 0.516 150 V N 1.729 121.554 119.914 -0.149 0.000 2.760 150 V HA 0.634 4.758 4.120 0.007 0.000 0.309 150 V C -1.059 174.907 176.094 -0.213 0.000 1.077 150 V CA -0.849 61.442 62.300 -0.015 0.000 0.910 150 V CB 0.869 32.783 31.823 0.152 0.000 1.008 150 V HN 0.753 nan 8.190 nan 0.000 0.424 151 Y N 1.052 121.376 120.300 0.040 0.000 2.598 151 Y HA 0.806 5.360 4.550 0.006 0.000 0.340 151 Y C 0.702 176.074 175.900 -0.880 0.000 1.038 151 Y CA -0.799 57.157 58.100 -0.240 0.000 1.100 151 Y CB 1.875 40.264 38.460 -0.118 0.000 1.281 151 Y HN 0.925 nan 8.280 nan 0.000 0.488 152 A N 1.325 123.541 122.820 -1.005 0.000 2.462 152 A HA 0.136 4.460 4.320 0.007 0.000 0.243 152 A C 1.415 178.784 177.584 -0.359 0.000 1.076 152 A CA 0.241 51.743 52.037 -0.892 0.000 0.773 152 A CB -0.183 18.508 19.000 -0.515 0.000 1.010 152 A HN 1.030 nan 8.150 nan 0.000 0.493 153 E N 1.808 121.850 120.200 -0.264 0.000 2.752 153 E HA -0.367 3.987 4.350 0.007 0.000 0.246 153 E C 1.130 177.687 176.600 -0.072 0.000 1.027 153 E CA 1.968 58.298 56.400 -0.118 0.000 1.521 153 E CB -1.933 27.718 29.700 -0.081 0.000 1.407 153 E HN 1.041 nan 8.360 nan 0.000 0.456 154 G N 2.020 110.771 108.800 -0.083 0.000 2.332 154 G HA2 0.030 3.994 3.960 0.007 0.000 0.311 154 G HA3 0.030 3.994 3.960 0.007 0.000 0.311 154 G C -1.109 173.756 174.900 -0.059 0.000 1.392 154 G CA 0.604 45.671 45.100 -0.055 0.000 1.110 154 G HN 0.380 nan 8.290 nan 0.000 0.594 155 P HA -0.042 nan 4.420 nan 0.000 0.226 155 P C 1.074 178.260 177.300 -0.191 0.000 1.146 155 P CA 1.677 64.724 63.100 -0.088 0.000 0.773 155 P CB 0.084 31.739 31.700 -0.075 0.000 0.772 156 A N -0.808 121.872 122.820 -0.234 0.000 2.140 156 A HA 0.087 4.411 4.320 0.007 0.000 0.209 156 A C 2.364 179.666 177.584 -0.470 0.000 1.181 156 A CA 0.023 51.776 52.037 -0.474 0.000 0.824 156 A CB -0.691 17.938 19.000 -0.618 0.000 0.879 156 A HN -0.066 nan 8.150 nan 0.000 0.480 157 R N 0.443 120.851 120.500 -0.153 0.000 2.191 157 R HA -0.208 4.136 4.340 0.007 0.000 0.248 157 R C -1.037 175.234 176.300 -0.049 0.000 1.127 157 R CA 2.659 58.765 56.100 0.011 0.000 0.943 157 R CB -1.366 28.952 30.300 0.030 0.000 0.891 157 R HN 0.333 nan 8.270 nan 0.000 0.439 158 P HA -0.122 nan 4.420 nan 0.000 0.222 158 P C 0.475 177.608 177.300 -0.278 0.000 1.142 158 P CA 1.790 64.637 63.100 -0.423 0.000 0.788 158 P CB -0.077 31.016 31.700 -1.012 0.000 0.767 159 T N -4.700 109.712 114.554 -0.237 0.000 3.188 159 T HA 0.300 4.654 4.350 0.007 0.000 0.250 159 T C 1.054 175.821 174.700 0.113 0.000 1.077 159 T CA -0.265 61.765 62.100 -0.116 0.000 0.967 159 T CB -0.591 68.139 68.868 -0.230 0.000 1.006 159 T HN -0.003 nan 8.240 nan 0.000 0.552 160 G N -0.130 108.784 108.800 0.191 0.000 2.651 160 G HA2 0.567 4.531 3.960 0.007 0.000 0.260 160 G HA3 0.567 4.531 3.960 0.007 0.000 0.260 160 G C 0.051 175.014 174.900 0.105 0.000 1.216 160 G CA -0.153 45.090 45.100 0.239 0.000 0.913 160 G HN 0.763 nan 8.290 nan 0.000 0.535 161 G N -2.223 106.605 108.800 0.047 0.000 2.451 161 G HA2 0.755 4.719 3.960 0.007 0.000 0.292 161 G HA3 0.755 4.719 3.960 0.007 0.000 0.292 161 G C -1.395 173.504 174.900 -0.002 0.000 1.427 161 G CA 0.286 45.392 45.100 0.011 0.000 0.792 161 G HN 1.808 nan 8.290 nan 0.000 0.498 162 A N -1.288 121.545 122.820 0.022 0.000 2.589 162 A HA 1.133 5.457 4.320 0.007 0.000 0.296 162 A C -0.466 177.185 177.584 0.112 0.000 1.062 162 A CA 0.333 52.406 52.037 0.060 0.000 0.686 162 A CB 1.371 20.431 19.000 0.101 0.000 1.282 162 A HN 2.677 nan 8.150 nan 0.000 0.404 163 A N -0.054 122.855 122.820 0.149 0.000 2.586 163 A HA 0.878 5.202 4.320 0.007 0.000 0.296 163 A C -0.604 177.104 177.584 0.207 0.000 1.040 163 A CA 0.150 52.316 52.037 0.215 0.000 0.701 163 A CB 0.320 19.444 19.000 0.207 0.000 1.277 163 A HN 2.614 nan 8.150 nan 0.000 0.413 164 A N 1.222 124.193 122.820 0.252 0.000 2.337 164 A HA 0.875 5.199 4.320 0.007 0.000 0.329 164 A C -0.635 177.064 177.584 0.191 0.000 1.146 164 A CA -0.433 51.713 52.037 0.182 0.000 0.800 164 A CB 0.630 19.705 19.000 0.125 0.000 1.220 164 A HN 0.931 nan 8.150 nan 0.000 0.472 165 I N 1.254 121.909 120.570 0.143 0.000 2.533 165 I HA 0.538 4.712 4.170 0.007 0.000 0.290 165 I C 0.105 176.265 176.117 0.071 0.000 1.056 165 I CA -0.492 60.891 61.300 0.138 0.000 1.057 165 I CB 2.135 40.239 38.000 0.173 0.000 1.240 165 I HN 0.744 nan 8.210 nan 0.000 0.423 166 A N 7.796 130.662 122.820 0.077 0.000 2.318 166 A HA 0.880 5.204 4.320 0.007 0.000 0.324 166 A C -0.708 176.882 177.584 0.011 0.000 1.170 166 A CA -0.514 51.543 52.037 0.034 0.000 0.810 166 A CB 1.025 20.060 19.000 0.059 0.000 1.198 166 A HN 0.727 nan 8.150 nan 0.000 0.484 167 M N 2.594 122.166 119.600 -0.048 0.000 2.253 167 M HA 0.370 4.854 4.480 0.007 0.000 0.314 167 M C -1.043 175.189 176.300 -0.112 0.000 1.019 167 M CA -0.654 54.599 55.300 -0.078 0.000 0.932 167 M CB 1.925 34.466 32.600 -0.098 0.000 1.606 167 M HN 0.619 nan 8.290 nan 0.000 0.430 168 L N 5.186 126.301 121.223 -0.179 0.000 2.276 168 L HA 0.594 4.938 4.340 0.007 0.000 0.286 168 L C -1.162 175.588 176.870 -0.200 0.000 1.061 168 L CA -0.153 54.551 54.840 -0.228 0.000 0.807 168 L CB 0.583 42.382 42.059 -0.435 0.000 1.177 168 L HN 0.492 nan 8.230 nan 0.000 0.429 169 I N 4.540 125.067 120.570 -0.070 0.000 2.509 169 I HA 0.870 5.044 4.170 0.007 0.000 0.293 169 I C 0.467 176.630 176.117 0.077 0.000 1.020 169 I CA -0.495 60.789 61.300 -0.028 0.000 1.088 169 I CB 0.907 38.894 38.000 -0.022 0.000 1.267 169 I HN 0.715 nan 8.210 nan 0.000 0.430 170 G N 6.438 115.239 108.800 0.001 0.000 2.356 170 G HA2 0.557 4.521 3.960 0.007 0.000 0.294 170 G HA3 0.557 4.521 3.960 0.007 0.000 0.294 170 G C -3.423 171.444 174.900 -0.054 0.000 1.423 170 G CA -0.574 44.551 45.100 0.042 0.000 0.806 170 G HN 0.337 nan 8.290 nan 0.000 0.527 171 P HA 0.360 nan 4.420 nan 0.000 0.281 171 P C -0.818 176.507 177.300 0.041 0.000 1.264 171 P CA 0.052 63.119 63.100 -0.056 0.000 0.824 171 P CB 0.892 32.548 31.700 -0.074 0.000 1.092 172 D N -2.429 117.996 120.400 0.042 0.000 2.718 172 D HA -0.127 4.517 4.640 0.007 0.000 0.242 172 D C -0.049 176.312 176.300 0.101 0.000 1.123 172 D CA 0.803 54.852 54.000 0.081 0.000 0.690 172 D CB -1.532 39.333 40.800 0.108 0.000 1.059 172 D HN 0.584 nan 8.370 nan 0.000 0.429 173 A N 0.867 123.730 122.820 0.072 0.000 2.293 173 A HA 0.574 4.898 4.320 0.007 0.000 0.302 173 A C -0.963 176.681 177.584 0.101 0.000 1.119 173 A CA -1.026 51.050 52.037 0.065 0.000 0.823 173 A CB 0.870 19.893 19.000 0.039 0.000 1.097 173 A HN -0.040 nan 8.150 nan 0.000 0.491 174 P HA 0.061 nan 4.420 nan 0.000 0.229 174 P C -0.057 177.323 177.300 0.134 0.000 1.160 174 P CA 1.052 64.234 63.100 0.136 0.000 0.777 174 P CB 0.112 31.909 31.700 0.162 0.000 0.814 175 I N 0.465 121.112 120.570 0.129 0.000 2.537 175 I HA 0.181 4.355 4.170 0.007 0.000 0.276 175 I C -0.533 175.645 176.117 0.103 0.000 1.063 175 I CA -0.865 60.513 61.300 0.130 0.000 1.144 175 I CB 2.054 40.157 38.000 0.173 0.000 1.252 175 I HN -0.376 nan 8.210 nan 0.000 0.480 176 V N 5.619 125.586 119.914 0.088 0.000 2.407 176 V HA 0.321 4.445 4.120 0.007 0.000 0.278 176 V C 0.053 176.215 176.094 0.112 0.000 1.037 176 V CA -0.568 61.805 62.300 0.121 0.000 0.900 176 V CB 1.079 32.959 31.823 0.096 0.000 0.983 176 V HN 0.303 nan 8.190 nan 0.000 0.459 177 F N 2.419 122.382 119.950 0.022 0.000 2.495 177 F HA 0.178 4.710 4.527 0.009 0.000 0.365 177 F C 1.173 177.000 175.800 0.045 0.000 1.090 177 F CA -0.044 57.981 58.000 0.042 0.000 1.235 177 F CB 0.403 39.398 39.000 -0.009 0.000 1.119 177 F HN 0.526 nan 8.300 nan 0.000 0.562 178 E N 2.393 122.686 120.200 0.155 0.000 1.814 178 E HA 0.061 4.416 4.350 0.007 0.000 0.264 178 E C 0.917 177.615 176.600 0.163 0.000 1.179 178 E CA -0.167 56.314 56.400 0.137 0.000 0.972 178 E CB 0.348 30.113 29.700 0.109 0.000 1.077 178 E HN 0.683 nan 8.360 nan 0.000 0.417 179 S N 2.942 118.729 115.700 0.145 0.000 2.381 179 S HA -0.218 4.256 4.470 0.007 0.000 0.230 179 S C 1.522 176.182 174.600 0.101 0.000 1.052 179 S CA 1.248 59.519 58.200 0.117 0.000 1.068 179 S CB 0.041 63.275 63.200 0.057 0.000 0.918 179 S HN 0.402 nan 8.310 nan 0.000 0.448 180 K N 0.428 120.881 120.400 0.087 0.000 2.379 180 K HA 0.277 4.601 4.320 0.007 0.000 0.194 180 K C 0.407 177.063 176.600 0.094 0.000 1.031 180 K CA -0.006 56.326 56.287 0.075 0.000 1.037 180 K CB -0.084 32.447 32.500 0.052 0.000 0.824 180 K HN 0.346 nan 8.250 nan 0.000 0.516 181 L N 3.755 125.047 121.223 0.114 0.000 2.356 181 L HA 0.125 4.469 4.340 0.007 0.000 0.282 181 L C -0.273 176.666 176.870 0.115 0.000 1.132 181 L CA -0.052 54.854 54.840 0.110 0.000 0.923 181 L CB -0.144 41.989 42.059 0.124 0.000 1.278 181 L HN 0.175 nan 8.230 nan 0.000 0.436 182 R N 2.427 122.993 120.500 0.109 0.000 2.825 182 R HA 0.583 4.927 4.340 0.007 0.000 0.274 182 R C -1.417 174.970 176.300 0.146 0.000 1.026 182 R CA -0.911 55.282 56.100 0.155 0.000 0.867 182 R CB 0.933 31.364 30.300 0.218 0.000 1.268 182 R HN 0.358 nan 8.270 nan 0.000 0.491 183 G N 0.661 109.565 108.800 0.173 0.000 2.701 183 G HA2 0.556 4.520 3.960 0.007 0.000 0.300 183 G HA3 0.556 4.520 3.960 0.007 0.000 0.300 183 G C -1.385 173.606 174.900 0.152 0.000 1.410 183 G CA -0.570 44.633 45.100 0.170 0.000 1.014 183 G HN 0.450 nan 8.290 nan 0.000 0.509 184 S N 0.275 116.021 115.700 0.076 0.000 2.621 184 S HA 0.673 5.147 4.470 0.007 0.000 0.302 184 S C -0.965 173.630 174.600 -0.007 0.000 1.093 184 S CA -0.748 57.494 58.200 0.069 0.000 1.017 184 S CB 1.619 64.851 63.200 0.053 0.000 1.077 184 S HN 0.737 nan 8.310 nan 0.000 0.517 185 H N 2.028 121.052 119.070 -0.076 0.000 2.667 185 H HA 0.546 5.106 4.556 0.007 0.000 0.353 185 H C -1.709 173.550 175.328 -0.115 0.000 1.072 185 H CA -0.753 55.230 56.048 -0.108 0.000 1.214 185 H CB 0.907 30.635 29.762 -0.056 0.000 1.600 185 H HN 0.507 nan 8.280 nan 0.000 0.527 186 M N 3.560 122.821 119.600 -0.565 0.000 2.457 186 M HA 0.669 5.153 4.480 0.007 0.000 0.300 186 M C -0.960 175.032 176.300 -0.513 0.000 1.141 186 M CA -0.829 54.193 55.300 -0.463 0.000 0.901 186 M CB 2.344 34.770 32.600 -0.291 0.000 1.687 186 M HN 0.690 nan 8.290 nan 0.000 0.449 187 A N 0.805 123.425 122.820 -0.332 0.000 2.602 187 A HA 0.672 4.996 4.320 0.007 0.000 0.290 187 A C -1.959 175.568 177.584 -0.094 0.000 1.114 187 A CA -0.621 51.297 52.037 -0.198 0.000 0.683 187 A CB 1.451 20.379 19.000 -0.121 0.000 1.281 187 A HN 0.907 nan 8.150 nan 0.000 0.416 188 H N 0.167 119.141 119.070 -0.161 0.000 2.661 188 H HA 0.603 5.163 4.556 0.007 0.000 0.290 188 H C -0.588 174.617 175.328 -0.205 0.000 1.082 188 H CA 0.153 56.076 56.048 -0.208 0.000 1.234 188 H CB 0.609 30.259 29.762 -0.187 0.000 1.387 188 H HN 1.028 nan 8.280 nan 0.000 0.476 189 V N 2.513 122.100 119.914 -0.545 0.000 3.160 189 V HA 0.443 4.567 4.120 0.007 0.000 0.310 189 V C -0.941 174.818 176.094 -0.558 0.000 1.181 189 V CA -1.013 61.014 62.300 -0.454 0.000 1.047 189 V CB 1.922 33.670 31.823 -0.124 0.000 1.068 189 V HN 0.656 nan 8.190 nan 0.000 0.441 190 Y N 1.001 121.147 120.300 -0.256 0.000 2.557 190 Y HA 0.286 4.840 4.550 0.007 0.000 0.352 190 Y C 1.257 177.189 175.900 0.053 0.000 0.918 190 Y CA -0.500 57.420 58.100 -0.299 0.000 1.232 190 Y CB 0.581 38.773 38.460 -0.448 0.000 1.235 190 Y HN 0.919 nan 8.280 nan 0.000 0.596 191 D N 0.610 121.173 120.400 0.272 0.000 2.162 191 D HA -0.129 4.515 4.640 0.007 0.000 0.203 191 D C 0.351 176.959 176.300 0.514 0.000 0.967 191 D CA 0.818 55.025 54.000 0.345 0.000 0.840 191 D CB 0.324 41.297 40.800 0.289 0.000 0.972 191 D HN 0.325 nan 8.370 nan 0.000 0.482 192 F N 0.476 120.667 119.950 0.401 0.000 2.605 192 F HA 0.478 5.010 4.527 0.008 0.000 0.320 192 F C -1.951 174.127 175.800 0.462 0.000 1.159 192 F CA -1.068 57.158 58.000 0.377 0.000 0.999 192 F CB 1.232 40.391 39.000 0.266 0.000 1.258 192 F HN -0.032 nan 8.300 nan 0.000 0.464 193 Y N 2.268 122.639 120.300 0.119 0.000 2.725 193 Y HA 0.579 5.133 4.550 0.006 0.000 0.333 193 Y C -1.796 174.050 175.900 -0.090 0.000 1.242 193 Y CA -1.524 56.654 58.100 0.130 0.000 1.059 193 Y CB 1.521 40.122 38.460 0.235 0.000 1.306 193 Y HN 0.397 nan 8.280 nan 0.000 0.454 194 K N 1.903 122.350 120.400 0.079 0.000 2.753 194 K HA 0.263 4.587 4.320 0.007 0.000 0.185 194 K C -2.464 174.170 176.600 0.057 0.000 1.071 194 K CA -1.448 54.818 56.287 -0.036 0.000 0.999 194 K CB 1.463 33.957 32.500 -0.010 0.000 1.244 194 K HN 0.520 nan 8.250 nan 0.000 0.594 195 P HA -0.017 nan 4.420 nan 0.000 0.239 195 P C -0.481 176.844 177.300 0.042 0.000 1.188 195 P CA 0.246 63.409 63.100 0.104 0.000 0.794 195 P CB 0.188 31.978 31.700 0.149 0.000 0.937 196 N N 0.863 119.560 118.700 -0.005 0.000 2.448 196 N HA 0.144 4.888 4.740 0.007 0.000 0.250 196 N C 1.296 176.822 175.510 0.028 0.000 1.136 196 N CA -0.246 52.805 53.050 0.001 0.000 0.953 196 N CB 0.423 38.897 38.487 -0.022 0.000 1.251 196 N HN -0.011 nan 8.380 nan 0.000 0.502 197 L N 1.118 122.363 121.223 0.038 0.000 2.079 197 L HA -0.213 4.131 4.340 0.007 0.000 0.210 197 L C 2.175 179.092 176.870 0.078 0.000 1.081 197 L CA 1.195 56.065 54.840 0.050 0.000 0.752 197 L CB -0.273 41.803 42.059 0.029 0.000 0.896 197 L HN 0.591 nan 8.230 nan 0.000 0.433 198 A N -1.542 121.318 122.820 0.066 0.000 2.132 198 A HA 0.019 4.344 4.320 0.007 0.000 0.213 198 A C 1.417 179.108 177.584 0.178 0.000 1.154 198 A CA 0.238 52.322 52.037 0.080 0.000 0.753 198 A CB -0.046 18.974 19.000 0.033 0.000 0.826 198 A HN 0.284 nan 8.150 nan 0.000 0.469 199 S N -0.593 115.162 115.700 0.092 0.000 2.586 199 S HA 0.222 4.696 4.470 0.007 0.000 0.274 199 S C 0.710 175.091 174.600 -0.365 0.000 1.281 199 S CA -0.370 57.770 58.200 -0.099 0.000 1.035 199 S CB 1.095 64.229 63.200 -0.110 0.000 0.962 199 S HN 0.464 nan 8.310 nan 0.000 0.512 200 E N 2.179 121.786 120.200 -0.990 0.000 2.482 200 E HA 0.042 4.396 4.350 0.007 0.000 0.196 200 E C -0.751 175.437 176.600 -0.686 0.000 1.047 200 E CA 0.309 55.960 56.400 -1.248 0.000 0.869 200 E CB 0.230 29.089 29.700 -1.403 0.000 0.836 200 E HN 0.713 nan 8.360 nan 0.000 0.520 201 Y N 1.041 121.170 120.300 -0.285 0.000 2.360 201 Y HA 0.331 4.885 4.550 0.006 0.000 0.337 201 Y C -1.969 173.761 175.900 -0.283 0.000 1.039 201 Y CA -3.051 54.888 58.100 -0.268 0.000 1.109 201 Y CB 0.973 39.324 38.460 -0.183 0.000 1.201 201 Y HN 0.001 nan 8.280 nan 0.000 0.458 202 P HA 0.109 nan 4.420 nan 0.000 0.276 202 P C -0.730 176.342 177.300 -0.379 0.000 1.244 202 P CA -0.313 62.495 63.100 -0.487 0.000 0.801 202 P CB 1.681 32.732 31.700 -1.081 0.000 1.006 203 V N 2.635 122.236 119.914 -0.521 0.000 2.461 203 V HA 0.153 4.277 4.120 0.007 0.000 0.275 203 V C 0.444 176.295 176.094 -0.405 0.000 1.047 203 V CA -0.100 61.909 62.300 -0.485 0.000 0.955 203 V CB 1.180 32.545 31.823 -0.763 0.000 0.988 203 V HN 0.264 nan 8.190 nan 0.000 0.471 204 V N 4.372 124.201 119.914 -0.142 0.000 2.447 204 V HA 0.329 4.453 4.120 0.007 0.000 0.292 204 V C -0.328 175.824 176.094 0.096 0.000 1.021 204 V CA -0.703 61.627 62.300 0.051 0.000 0.850 204 V CB 1.811 33.724 31.823 0.150 0.000 1.005 204 V HN 0.866 nan 8.190 nan 0.000 0.426 205 D N 3.415 123.916 120.400 0.168 0.000 2.345 205 D HA 0.405 5.049 4.640 0.007 0.000 0.247 205 D C 0.979 177.371 176.300 0.154 0.000 1.108 205 D CA 0.662 54.752 54.000 0.150 0.000 0.894 205 D CB 2.280 43.187 40.800 0.178 0.000 1.203 205 D HN 0.581 nan 8.370 nan 0.000 0.430 206 G N 2.114 110.977 108.800 0.105 0.000 2.784 206 G HA2 -0.094 3.870 3.960 0.007 0.000 0.208 206 G HA3 -0.094 3.870 3.960 0.007 0.000 0.208 206 G C 1.087 176.037 174.900 0.082 0.000 1.120 206 G CA 0.052 45.207 45.100 0.091 0.000 0.774 206 G HN 0.551 nan 8.290 nan 0.000 0.528 207 K N 0.012 120.457 120.400 0.076 0.000 2.487 207 K HA 0.380 4.704 4.320 0.007 0.000 0.192 207 K C 1.416 178.059 176.600 0.072 0.000 1.027 207 K CA 0.577 56.903 56.287 0.066 0.000 1.054 207 K CB -0.005 32.529 32.500 0.058 0.000 0.824 207 K HN 0.342 nan 8.250 nan 0.000 0.510 208 L N 0.157 121.436 121.223 0.093 0.000 2.663 208 L HA 0.047 4.391 4.340 0.007 0.000 0.218 208 L C 2.225 179.167 176.870 0.121 0.000 1.043 208 L CA 0.433 55.330 54.840 0.095 0.000 0.876 208 L CB -0.150 41.982 42.059 0.121 0.000 1.263 208 L HN 0.294 nan 8.230 nan 0.000 0.486 209 S N 0.793 116.592 115.700 0.165 0.000 2.435 209 S HA -0.458 4.016 4.470 0.007 0.000 0.250 209 S C 1.857 176.545 174.600 0.146 0.000 1.065 209 S CA 2.371 60.694 58.200 0.206 0.000 1.243 209 S CB -0.910 62.420 63.200 0.218 0.000 1.158 209 S HN 0.547 nan 8.310 nan 0.000 0.430 210 Q N 0.801 120.660 119.800 0.097 0.000 2.167 210 Q HA -0.115 4.229 4.340 0.007 0.000 0.202 210 Q C 2.165 178.179 176.000 0.023 0.000 0.970 210 Q CA 1.808 57.636 55.803 0.041 0.000 0.855 210 Q CB -0.693 28.061 28.738 0.026 0.000 0.911 210 Q HN 0.736 nan 8.270 nan 0.000 0.438 211 T N 0.453 115.012 114.554 0.009 0.000 2.607 211 T HA -0.219 4.135 4.350 0.007 0.000 0.267 211 T C 1.918 176.502 174.700 -0.195 0.000 1.049 211 T CA 1.674 63.717 62.100 -0.095 0.000 1.162 211 T CB -0.569 68.255 68.868 -0.073 0.000 0.863 211 T HN 0.437 nan 8.240 nan 0.000 0.424 212 C N 0.079 119.340 119.300 -0.065 0.000 2.422 212 C HA -0.016 4.448 4.460 0.007 0.000 0.279 212 C C 2.367 177.320 174.990 -0.063 0.000 1.305 212 C CA -0.071 58.940 59.018 -0.011 0.000 1.757 212 C CB -1.346 26.485 27.740 0.152 0.000 1.962 212 C HN 0.608 nan 8.230 nan 0.000 0.499 213 Y N 0.806 120.906 120.300 -0.333 0.000 2.224 213 Y HA -0.155 4.399 4.550 0.006 0.000 0.289 213 Y C 2.135 177.878 175.900 -0.261 0.000 1.146 213 Y CA 1.501 59.229 58.100 -0.620 0.000 1.182 213 Y CB -0.156 38.017 38.460 -0.478 0.000 0.983 213 Y HN 0.120 nan 8.280 nan 0.000 0.524 214 L N -0.619 120.601 121.223 -0.005 0.000 2.084 214 L HA -0.159 4.185 4.340 0.007 0.000 0.202 214 L C 2.357 179.173 176.870 -0.090 0.000 1.074 214 L CA 1.481 56.325 54.840 0.007 0.000 0.757 214 L CB -1.345 40.782 42.059 0.113 0.000 0.918 214 L HN 0.250 nan 8.230 nan 0.000 0.444 215 M N -0.669 118.692 119.600 -0.398 0.000 2.190 215 M HA -0.357 4.127 4.480 0.007 0.000 0.252 215 M C 2.261 178.367 176.300 -0.323 0.000 1.076 215 M CA 2.506 57.575 55.300 -0.387 0.000 1.079 215 M CB -0.906 31.437 32.600 -0.428 0.000 1.303 215 M HN 0.355 nan 8.290 nan 0.000 0.412 216 A N -0.227 122.424 122.820 -0.282 0.000 1.898 216 A HA -0.118 4.206 4.320 0.007 0.000 0.216 216 A C 2.076 179.609 177.584 -0.084 0.000 1.181 216 A CA 1.325 53.208 52.037 -0.257 0.000 0.620 216 A CB -0.724 18.407 19.000 0.218 0.000 0.819 216 A HN 0.451 nan 8.150 nan 0.000 0.442 217 L N 0.249 121.385 121.223 -0.145 0.000 2.017 217 L HA -0.173 4.171 4.340 0.007 0.000 0.208 217 L C 1.690 178.451 176.870 -0.181 0.000 1.073 217 L CA 2.569 57.156 54.840 -0.423 0.000 0.745 217 L CB -0.750 40.966 42.059 -0.572 0.000 0.894 217 L HN 0.329 nan 8.230 nan 0.000 0.432 218 D N -0.901 119.460 120.400 -0.065 0.000 2.106 218 D HA -0.228 4.416 4.640 0.007 0.000 0.191 218 D C 2.365 178.710 176.300 0.074 0.000 0.997 218 D CA 1.728 55.755 54.000 0.044 0.000 0.834 218 D CB -0.332 40.543 40.800 0.126 0.000 0.956 218 D HN 0.440 nan 8.370 nan 0.000 0.448 219 S N -0.824 114.875 115.700 -0.001 0.000 2.357 219 S HA -0.120 4.354 4.470 0.007 0.000 0.221 219 S C 2.260 176.897 174.600 0.063 0.000 1.031 219 S CA 1.039 59.258 58.200 0.032 0.000 0.982 219 S CB -0.513 62.625 63.200 -0.103 0.000 0.853 219 S HN 0.350 nan 8.310 nan 0.000 0.458 220 C N 0.639 119.976 119.300 0.062 0.000 2.425 220 C HA -0.012 4.452 4.460 0.007 0.000 0.277 220 C C 2.322 177.410 174.990 0.165 0.000 1.280 220 C CA 0.836 59.934 59.018 0.133 0.000 1.744 220 C CB -1.701 26.206 27.740 0.279 0.000 1.989 220 C HN 0.788 nan 8.230 nan 0.000 0.491 221 Y N 2.071 122.361 120.300 -0.017 0.000 2.163 221 Y HA -0.123 4.430 4.550 0.006 0.000 0.288 221 Y C 2.370 178.267 175.900 -0.004 0.000 1.136 221 Y CA 1.566 59.638 58.100 -0.047 0.000 1.147 221 Y CB -0.410 37.992 38.460 -0.098 0.000 0.987 221 Y HN 0.266 nan 8.280 nan 0.000 0.509 222 K N -0.999 119.434 120.400 0.055 0.000 2.103 222 K HA -0.213 4.111 4.320 0.007 0.000 0.207 222 K C 1.861 178.457 176.600 -0.007 0.000 1.048 222 K CA 1.707 57.988 56.287 -0.010 0.000 0.930 222 K CB -0.479 32.072 32.500 0.085 0.000 0.716 222 K HN 0.586 nan 8.250 nan 0.000 0.444 223 H N 0.243 119.284 119.070 -0.048 0.000 2.470 223 H HA 0.013 4.573 4.556 0.006 0.000 0.289 223 H C 2.188 177.482 175.328 -0.056 0.000 1.033 223 H CA 0.584 56.620 56.048 -0.021 0.000 1.331 223 H CB 0.235 30.018 29.762 0.035 0.000 1.414 223 H HN 0.113 nan 8.280 nan 0.000 0.545 224 L N 0.092 121.312 121.223 -0.006 0.000 2.131 224 L HA -0.111 4.233 4.340 0.007 0.000 0.206 224 L C 2.345 179.073 176.870 -0.237 0.000 1.087 224 L CA 0.686 55.448 54.840 -0.130 0.000 0.767 224 L CB -0.270 41.656 42.059 -0.222 0.000 0.917 224 L HN 0.211 nan 8.230 nan 0.000 0.441 225 C N 0.707 119.798 119.300 -0.348 0.000 2.388 225 C HA -0.201 4.263 4.460 0.007 0.000 0.277 225 C C 2.536 177.506 174.990 -0.033 0.000 1.210 225 C CA 1.315 60.185 59.018 -0.246 0.000 1.743 225 C CB -1.463 26.088 27.740 -0.316 0.000 2.047 225 C HN 0.658 nan 8.230 nan 0.000 0.458 226 N N 1.148 119.810 118.700 -0.064 0.000 2.061 226 N HA -0.128 4.616 4.740 0.007 0.000 0.193 226 N C 1.648 177.162 175.510 0.007 0.000 1.030 226 N CA 1.256 54.284 53.050 -0.037 0.000 0.856 226 N CB -0.465 37.963 38.487 -0.098 0.000 1.023 226 N HN 0.597 nan 8.380 nan 0.000 0.424 227 K N 0.125 120.535 120.400 0.017 0.000 2.097 227 K HA -0.103 4.221 4.320 0.007 0.000 0.206 227 K C 1.973 178.630 176.600 0.095 0.000 1.049 227 K CA 0.570 56.884 56.287 0.045 0.000 0.933 227 K CB -0.627 31.904 32.500 0.052 0.000 0.717 227 K HN 0.198 nan 8.250 nan 0.000 0.442 228 F N 2.631 122.559 119.950 -0.036 0.000 2.134 228 F HA -0.178 4.352 4.527 0.005 0.000 0.299 228 F C 2.406 178.231 175.800 0.042 0.000 1.097 228 F CA 1.520 59.538 58.000 0.029 0.000 1.264 228 F CB -0.087 38.968 39.000 0.092 0.000 1.001 228 F HN 0.097 nan 8.300 nan 0.000 0.479 229 E N 0.059 120.333 120.200 0.123 0.000 2.077 229 E HA -0.219 4.135 4.350 0.007 0.000 0.193 229 E C 2.207 178.770 176.600 -0.062 0.000 0.989 229 E CA 1.264 57.670 56.400 0.011 0.000 0.800 229 E CB 0.030 29.757 29.700 0.045 0.000 0.746 229 E HN 0.382 nan 8.360 nan 0.000 0.452 230 K N 0.223 120.599 120.400 -0.039 0.000 1.978 230 K HA -0.201 4.123 4.320 0.007 0.000 0.214 230 K C 2.281 178.831 176.600 -0.085 0.000 1.049 230 K CA 1.073 57.330 56.287 -0.049 0.000 0.939 230 K CB -0.496 31.988 32.500 -0.027 0.000 0.721 230 K HN 0.099 nan 8.250 nan 0.000 0.441 231 L N 1.511 122.674 121.223 -0.100 0.000 2.012 231 L HA -0.183 4.161 4.340 0.007 0.000 0.210 231 L C 1.971 178.714 176.870 -0.211 0.000 1.073 231 L CA 1.794 56.558 54.840 -0.126 0.000 0.748 231 L CB -0.205 41.806 42.059 -0.081 0.000 0.891 231 L HN 0.264 nan 8.230 nan 0.000 0.431 232 E N -2.208 117.754 120.200 -0.398 0.000 2.511 232 E HA 0.209 4.563 4.350 0.007 0.000 0.209 232 E C 1.127 177.546 176.600 -0.302 0.000 0.986 232 E CA 0.560 56.693 56.400 -0.444 0.000 0.974 232 E CB 0.667 29.863 29.700 -0.840 0.000 1.030 232 E HN 0.440 nan 8.360 nan 0.000 0.490 233 G N 2.798 111.455 108.800 -0.239 0.000 2.141 233 G HA2 -0.276 3.688 3.960 0.007 0.000 0.242 233 G HA3 -0.276 3.688 3.960 0.007 0.000 0.242 233 G C 0.072 174.926 174.900 -0.076 0.000 0.982 233 G CA 0.795 45.822 45.100 -0.122 0.000 0.662 233 G HN 0.266 nan 8.290 nan 0.000 0.527 234 K N -0.352 120.003 120.400 -0.075 0.000 2.512 234 K HA 0.619 4.943 4.320 0.007 0.000 0.263 234 K C -0.630 176.070 176.600 0.168 0.000 0.966 234 K CA -1.147 55.166 56.287 0.043 0.000 0.851 234 K CB 1.806 34.351 32.500 0.075 0.000 1.395 234 K HN 0.088 nan 8.250 nan 0.000 0.440 235 E N 1.441 121.735 120.200 0.157 0.000 2.415 235 E HA -0.015 4.339 4.350 0.007 0.000 0.260 235 E C -0.792 175.973 176.600 0.275 0.000 1.016 235 E CA 0.089 56.604 56.400 0.190 0.000 0.924 235 E CB 0.249 29.999 29.700 0.083 0.000 0.961 235 E HN 0.319 nan 8.360 nan 0.000 0.459 236 F N 3.193 123.222 119.950 0.132 0.000 2.538 236 F HA -0.016 4.515 4.527 0.006 0.000 0.371 236 F C 0.739 176.470 175.800 -0.116 0.000 1.087 236 F CA 0.388 58.282 58.000 -0.176 0.000 1.250 236 F CB 0.540 39.270 39.000 -0.451 0.000 1.110 236 F HN 0.380 nan 8.300 nan 0.000 0.570 237 S N 4.585 120.025 115.700 -0.433 0.000 2.806 237 S HA 0.406 4.880 4.470 0.007 0.000 0.306 237 S C 0.399 174.803 174.600 -0.326 0.000 1.167 237 S CA -0.799 57.294 58.200 -0.178 0.000 0.847 237 S CB 1.065 64.194 63.200 -0.118 0.000 1.216 237 S HN 0.615 nan 8.310 nan 0.000 0.532 238 I N 1.652 122.136 120.570 -0.143 0.000 2.756 238 I HA -0.029 4.145 4.170 0.007 0.000 0.262 238 I C 1.441 177.578 176.117 0.032 0.000 1.225 238 I CA 0.752 62.002 61.300 -0.083 0.000 1.472 238 I CB -0.381 37.381 38.000 -0.396 0.000 1.094 238 I HN 0.562 nan 8.210 nan 0.000 0.454 239 N N 0.241 118.879 118.700 -0.103 0.000 2.515 239 N HA -0.074 4.670 4.740 0.007 0.000 0.185 239 N C 0.663 176.093 175.510 -0.133 0.000 1.109 239 N CA 0.729 53.757 53.050 -0.038 0.000 0.903 239 N CB -0.123 38.359 38.487 -0.008 0.000 0.969 239 N HN 0.387 nan 8.380 nan 0.000 0.450 240 D N 0.260 120.428 120.400 -0.386 0.000 2.325 240 D HA 0.205 4.849 4.640 0.007 0.000 0.225 240 D C -0.038 176.091 176.300 -0.286 0.000 1.096 240 D CA 0.174 53.882 54.000 -0.486 0.000 0.844 240 D CB 0.631 40.754 40.800 -1.128 0.000 0.925 240 D HN 0.114 nan 8.370 nan 0.000 0.513 241 A N 0.290 123.012 122.820 -0.164 0.000 2.520 241 A HA 0.301 4.625 4.320 0.007 0.000 0.298 241 A C 0.194 177.666 177.584 -0.186 0.000 1.051 241 A CA -0.674 51.257 52.037 -0.177 0.000 0.690 241 A CB 1.479 20.241 19.000 -0.396 0.000 1.281 241 A HN -0.187 nan 8.150 nan 0.000 0.402 242 D N -0.123 120.130 120.400 -0.245 0.000 2.317 242 D HA 0.076 4.720 4.640 0.007 0.000 0.211 242 D C -0.728 175.062 176.300 -0.849 0.000 0.966 242 D CA 1.845 55.557 54.000 -0.479 0.000 0.876 242 D CB 0.179 40.707 40.800 -0.452 0.000 0.927 242 D HN 0.556 nan 8.370 nan 0.000 0.519 243 Y N -1.119 119.089 120.300 -0.154 0.000 2.482 243 Y HA 0.316 4.864 4.550 -0.003 0.000 0.334 243 Y C -1.039 174.626 175.900 -0.392 0.000 1.091 243 Y CA -1.135 56.887 58.100 -0.130 0.000 1.027 243 Y CB 1.425 39.831 38.460 -0.089 0.000 1.306 243 Y HN -0.333 nan 8.280 nan 0.000 0.446 244 F N 2.380 122.437 119.950 0.178 0.000 2.467 244 F HA 0.689 5.221 4.527 0.009 0.000 0.336 244 F C -0.569 175.117 175.800 -0.190 0.000 1.123 244 F CA -1.102 56.871 58.000 -0.044 0.000 0.964 244 F CB 1.603 40.690 39.000 0.145 0.000 1.136 244 F HN 0.054 nan 8.300 nan 0.000 0.447 245 V N 4.510 124.269 119.914 -0.258 0.000 2.448 245 V HA 0.492 4.616 4.120 0.007 0.000 0.295 245 V C -0.643 175.276 176.094 -0.290 0.000 1.025 245 V CA -0.924 61.300 62.300 -0.125 0.000 0.859 245 V CB 1.409 33.204 31.823 -0.046 0.000 0.988 245 V HN 0.478 nan 8.190 nan 0.000 0.431 246 F N 1.376 121.442 119.950 0.193 0.000 2.556 246 F HA 0.522 5.053 4.527 0.007 0.000 0.327 246 F C 0.373 176.322 175.800 0.248 0.000 1.059 246 F CA -1.052 57.133 58.000 0.308 0.000 0.953 246 F CB 0.981 40.204 39.000 0.372 0.000 1.227 246 F HN 0.603 nan 8.300 nan 0.000 0.478 247 H N 0.387 119.701 119.070 0.407 0.000 3.094 247 H HA 0.167 4.727 4.556 0.006 0.000 0.320 247 H C -0.568 174.943 175.328 0.306 0.000 1.000 247 H CA 0.021 56.255 56.048 0.308 0.000 1.413 247 H CB 0.536 30.493 29.762 0.326 0.000 1.405 247 H HN 0.443 nan 8.280 nan 0.000 0.586 248 S N 8.018 123.558 115.700 -0.266 0.000 2.078 248 S HA 0.151 4.625 4.470 0.007 0.000 0.168 248 S C -1.861 172.563 174.600 -0.293 0.000 1.542 248 S CA -0.842 57.231 58.200 -0.212 0.000 1.223 248 S CB 0.892 64.073 63.200 -0.031 0.000 1.152 248 S HN 0.686 nan 8.310 nan 0.000 0.452 249 P HA -0.071 nan 4.420 nan 0.000 0.215 249 P C -0.137 177.241 177.300 0.130 0.000 1.153 249 P CA 1.452 64.506 63.100 -0.077 0.000 0.853 249 P CB -0.157 31.567 31.700 0.040 0.000 0.788 250 Y N -4.572 115.661 120.300 -0.111 0.000 2.581 250 Y HA 0.449 5.004 4.550 0.007 0.000 0.337 250 Y C 0.938 176.783 175.900 -0.092 0.000 1.108 250 Y CA -1.398 56.650 58.100 -0.086 0.000 1.033 250 Y CB -0.668 37.742 38.460 -0.084 0.000 1.318 250 Y HN -0.326 nan 8.280 nan 0.000 0.459 251 N N 1.354 120.048 118.700 -0.009 0.000 2.223 251 N HA -0.241 4.503 4.740 0.007 0.000 0.185 251 N C 1.410 176.853 175.510 -0.112 0.000 1.016 251 N CA 1.723 54.739 53.050 -0.057 0.000 0.863 251 N CB 0.142 38.638 38.487 0.014 0.000 0.983 251 N HN 0.843 nan 8.380 nan 0.000 0.429 252 K N 0.747 121.124 120.400 -0.038 0.000 2.063 252 K HA -0.116 4.208 4.320 0.007 0.000 0.208 252 K C 2.030 178.489 176.600 -0.234 0.000 1.048 252 K CA 0.839 57.096 56.287 -0.050 0.000 0.928 252 K CB -0.362 32.237 32.500 0.166 0.000 0.713 252 K HN 0.119 nan 8.250 nan 0.000 0.442 253 L N -0.095 120.790 121.223 -0.563 0.000 2.109 253 L HA -0.068 4.276 4.340 0.007 0.000 0.207 253 L C 1.822 178.383 176.870 -0.515 0.000 1.086 253 L CA 1.202 55.644 54.840 -0.664 0.000 0.760 253 L CB -0.263 41.104 42.059 -1.153 0.000 0.910 253 L HN 0.010 nan 8.230 nan 0.000 0.437 254 V N -0.206 119.458 119.914 -0.416 0.000 2.324 254 V HA -0.379 3.745 4.120 0.007 0.000 0.250 254 V C 2.523 178.473 176.094 -0.240 0.000 1.060 254 V CA 2.206 64.324 62.300 -0.303 0.000 1.042 254 V CB -0.831 30.937 31.823 -0.091 0.000 0.650 254 V HN 0.577 nan 8.190 nan 0.000 0.450 255 Q N -0.145 119.561 119.800 -0.158 0.000 2.020 255 Q HA -0.258 4.086 4.340 0.007 0.000 0.202 255 Q C 2.363 178.271 176.000 -0.154 0.000 0.982 255 Q CA 1.666 57.364 55.803 -0.174 0.000 0.838 255 Q CB -0.296 28.270 28.738 -0.286 0.000 0.899 255 Q HN 0.562 nan 8.270 nan 0.000 0.423 256 K N 0.478 120.762 120.400 -0.193 0.000 2.063 256 K HA -0.100 4.224 4.320 0.007 0.000 0.208 256 K C 2.351 178.843 176.600 -0.180 0.000 1.048 256 K CA 1.475 57.661 56.287 -0.168 0.000 0.928 256 K CB -0.075 32.325 32.500 -0.167 0.000 0.713 256 K HN -0.008 nan 8.250 nan 0.000 0.442 257 S N 0.133 115.671 115.700 -0.269 0.000 2.382 257 S HA -0.134 4.340 4.470 0.007 0.000 0.228 257 S C 1.599 176.004 174.600 -0.324 0.000 1.027 257 S CA 1.162 59.189 58.200 -0.288 0.000 0.991 257 S CB -0.256 62.716 63.200 -0.381 0.000 0.823 257 S HN 0.316 nan 8.310 nan 0.000 0.469 258 F N 2.181 121.828 119.950 -0.504 0.000 2.187 258 F HA 0.097 4.629 4.527 0.008 0.000 0.295 258 F C 2.290 177.990 175.800 -0.168 0.000 1.091 258 F CA 0.796 58.627 58.000 -0.282 0.000 1.308 258 F CB -0.632 38.309 39.000 -0.099 0.000 1.030 258 F HN 0.165 nan 8.300 nan 0.000 0.487 259 A N 0.761 123.548 122.820 -0.055 0.000 1.940 259 A HA -0.337 3.987 4.320 0.007 0.000 0.221 259 A C 2.173 179.656 177.584 -0.167 0.000 1.190 259 A CA 2.308 54.287 52.037 -0.095 0.000 0.647 259 A CB -0.925 18.047 19.000 -0.047 0.000 0.821 259 A HN 0.480 nan 8.150 nan 0.000 0.457 260 R N -0.282 120.105 120.500 -0.189 0.000 2.115 260 R HA 0.072 4.416 4.340 0.007 0.000 0.226 260 R C 1.933 178.086 176.300 -0.245 0.000 1.100 260 R CA 1.176 57.202 56.100 -0.124 0.000 0.980 260 R CB -0.546 29.698 30.300 -0.094 0.000 0.875 260 R HN 0.534 nan 8.270 nan 0.000 0.445 261 L N -0.009 120.914 121.223 -0.500 0.000 2.012 261 L HA -0.209 4.135 4.340 0.007 0.000 0.210 261 L C 2.316 178.844 176.870 -0.570 0.000 1.073 261 L CA 1.102 55.462 54.840 -0.800 0.000 0.748 261 L CB -0.676 40.715 42.059 -1.113 0.000 0.891 261 L HN 0.318 nan 8.230 nan 0.000 0.431 262 L N -0.478 120.432 121.223 -0.522 0.000 1.989 262 L HA -0.316 4.028 4.340 0.007 0.000 0.211 262 L C 2.648 179.442 176.870 -0.126 0.000 1.071 262 L CA 2.202 56.862 54.840 -0.300 0.000 0.749 262 L CB -0.996 40.928 42.059 -0.224 0.000 0.890 262 L HN 0.282 nan 8.230 nan 0.000 0.431 263 Y N 1.394 121.562 120.300 -0.220 0.000 2.181 263 Y HA -0.308 4.245 4.550 0.006 0.000 0.284 263 Y C 2.496 178.217 175.900 -0.298 0.000 1.179 263 Y CA 2.187 60.009 58.100 -0.463 0.000 1.179 263 Y CB -0.444 37.825 38.460 -0.319 0.000 0.973 263 Y HN 0.361 nan 8.280 nan 0.000 0.519 264 N N 0.211 118.698 118.700 -0.356 0.000 2.270 264 N HA -0.150 4.594 4.740 0.007 0.000 0.181 264 N C 1.193 176.600 175.510 -0.171 0.000 1.016 264 N CA 1.454 54.327 53.050 -0.295 0.000 0.870 264 N CB -0.305 38.151 38.487 -0.053 0.000 0.979 264 N HN 0.458 nan 8.380 nan 0.000 0.431 265 D N 0.360 120.697 120.400 -0.104 0.000 2.178 265 D HA -0.105 4.539 4.640 0.007 0.000 0.201 265 D C 1.569 177.826 176.300 -0.072 0.000 0.980 265 D CA 0.372 54.348 54.000 -0.039 0.000 0.842 265 D CB -0.319 40.455 40.800 -0.044 0.000 0.948 265 D HN 0.242 nan 8.370 nan 0.000 0.472 266 F N 1.285 121.035 119.950 -0.333 0.000 1.988 266 F HA -0.214 4.317 4.527 0.006 0.000 0.296 266 F C 2.116 177.721 175.800 -0.326 0.000 1.178 266 F CA 1.283 59.064 58.000 -0.364 0.000 1.174 266 F CB -0.411 38.136 39.000 -0.755 0.000 0.963 266 F HN -0.167 nan 8.300 nan 0.000 0.489 267 L N 0.223 121.036 121.223 -0.684 0.000 2.325 267 L HA -0.371 3.974 4.340 0.007 0.000 0.221 267 L C 1.996 178.611 176.870 -0.426 0.000 1.091 267 L CA 2.042 56.510 54.840 -0.620 0.000 0.813 267 L CB -0.853 40.905 42.059 -0.501 0.000 0.893 267 L HN 0.414 nan 8.230 nan 0.000 0.446 268 R N -1.100 119.217 120.500 -0.305 0.000 2.397 268 R HA 0.124 4.468 4.340 0.007 0.000 0.241 268 R C 0.602 176.808 176.300 -0.156 0.000 0.914 268 R CA 0.267 56.253 56.100 -0.190 0.000 1.071 268 R CB -0.011 30.219 30.300 -0.116 0.000 1.116 268 R HN 0.205 nan 8.270 nan 0.000 0.524 269 N N 0.589 119.170 118.700 -0.199 0.000 2.708 269 N HA -0.211 4.533 4.740 0.007 0.000 0.251 269 N C -0.232 175.251 175.510 -0.044 0.000 1.123 269 N CA 0.710 53.688 53.050 -0.120 0.000 0.739 269 N CB -0.645 37.773 38.487 -0.114 0.000 1.113 269 N HN 0.508 nan 8.380 nan 0.000 0.561 270 A N -0.425 122.374 122.820 -0.035 0.000 2.364 270 A HA 0.440 4.764 4.320 0.007 0.000 0.258 270 A C 0.926 178.515 177.584 0.008 0.000 1.131 270 A CA 0.462 52.494 52.037 -0.009 0.000 0.800 270 A CB 0.066 19.063 19.000 -0.006 0.000 1.086 270 A HN 0.810 nan 8.150 nan 0.000 0.508 271 S N -0.538 115.166 115.700 0.007 0.000 3.266 271 S HA 0.412 4.886 4.470 0.007 0.000 0.209 271 S C 0.341 174.954 174.600 0.022 0.000 1.409 271 S CA 0.188 58.400 58.200 0.020 0.000 1.179 271 S CB -0.417 62.794 63.200 0.018 0.000 1.218 271 S HN 1.570 nan 8.310 nan 0.000 0.514 272 S N -0.395 115.321 115.700 0.026 0.000 2.631 272 S HA 0.235 4.709 4.470 0.007 0.000 0.248 272 S C -0.182 174.448 174.600 0.050 0.000 0.949 272 S CA -0.390 57.820 58.200 0.016 0.000 1.470 272 S CB -0.083 63.057 63.200 -0.100 0.000 1.248 272 S HN 0.387 nan 8.310 nan 0.000 0.662 273 I N 5.483 126.104 120.570 0.085 0.000 2.310 273 I HA 0.370 4.544 4.170 0.007 0.000 0.287 273 I C 0.219 176.423 176.117 0.144 0.000 1.073 273 I CA -0.567 60.827 61.300 0.156 0.000 1.216 273 I CB 0.001 38.132 38.000 0.218 0.000 1.415 273 I HN 0.434 nan 8.210 nan 0.000 0.480 274 D N 5.540 126.022 120.400 0.138 0.000 2.393 274 D HA 0.015 4.659 4.640 0.007 0.000 0.246 274 D C 0.881 177.246 176.300 0.107 0.000 1.275 274 D CA -0.195 53.871 54.000 0.109 0.000 0.979 274 D CB 0.981 41.839 40.800 0.097 0.000 1.101 274 D HN 0.519 nan 8.370 nan 0.000 0.505 275 E N -0.196 120.053 120.200 0.081 0.000 2.085 275 E HA -0.186 4.168 4.350 0.007 0.000 0.194 275 E C 1.888 178.531 176.600 0.072 0.000 0.994 275 E CA 1.605 58.050 56.400 0.074 0.000 0.801 275 E CB -0.337 29.395 29.700 0.052 0.000 0.743 275 E HN 0.549 nan 8.360 nan 0.000 0.453 276 A N 1.301 124.154 122.820 0.053 0.000 1.975 276 A HA 0.210 4.534 4.320 0.007 0.000 0.215 276 A C 2.366 179.952 177.584 0.004 0.000 1.170 276 A CA 1.043 53.095 52.037 0.025 0.000 0.656 276 A CB -0.372 18.635 19.000 0.012 0.000 0.821 276 A HN 0.280 nan 8.150 nan 0.000 0.449 277 A N 0.212 123.049 122.820 0.028 0.000 1.855 277 A HA -0.133 4.191 4.320 0.007 0.000 0.215 277 A C 2.074 179.696 177.584 0.064 0.000 1.191 277 A CA 1.885 53.913 52.037 -0.014 0.000 0.613 277 A CB -0.535 18.520 19.000 0.091 0.000 0.829 277 A HN 0.473 nan 8.150 nan 0.000 0.442 278 K N -0.374 120.150 120.400 0.207 0.000 2.107 278 K HA -0.268 4.056 4.320 0.007 0.000 0.211 278 K C 2.038 178.754 176.600 0.193 0.000 1.049 278 K CA 2.066 58.540 56.287 0.311 0.000 0.927 278 K CB -0.162 32.504 32.500 0.276 0.000 0.714 278 K HN 0.673 nan 8.250 nan 0.000 0.452 279 E N 0.154 120.411 120.200 0.095 0.000 2.007 279 E HA -0.181 4.173 4.350 0.007 0.000 0.194 279 E C 1.857 178.460 176.600 0.004 0.000 0.999 279 E CA 1.475 57.905 56.400 0.050 0.000 0.811 279 E CB 0.140 29.854 29.700 0.023 0.000 0.762 279 E HN 0.222 nan 8.360 nan 0.000 0.450 280 K N -0.270 120.088 120.400 -0.070 0.000 2.103 280 K HA -0.172 4.152 4.320 0.007 0.000 0.207 280 K C 2.018 178.545 176.600 -0.122 0.000 1.048 280 K CA 1.246 57.449 56.287 -0.140 0.000 0.930 280 K CB -0.236 32.114 32.500 -0.250 0.000 0.716 280 K HN 0.208 nan 8.250 nan 0.000 0.444 281 F N 1.242 121.085 119.950 -0.179 0.000 2.293 281 F HA -0.123 4.407 4.527 0.006 0.000 0.297 281 F C 2.555 178.267 175.800 -0.146 0.000 1.089 281 F CA 0.985 58.759 58.000 -0.376 0.000 1.377 281 F CB -0.185 37.956 39.000 -1.432 0.000 1.051 281 F HN 0.077 nan 8.300 nan 0.000 0.511 282 T N -2.127 112.522 114.554 0.159 0.000 2.962 282 T HA -0.077 4.277 4.350 0.007 0.000 0.270 282 T C -0.764 174.016 174.700 0.134 0.000 1.088 282 T CA 0.320 62.586 62.100 0.276 0.000 1.127 282 T CB -1.583 67.456 68.868 0.285 0.000 0.883 282 T HN 0.099 nan 8.240 nan 0.000 0.493 283 P HA -0.136 nan 4.420 nan 0.000 0.219 283 P C 0.293 177.421 177.300 -0.288 0.000 1.145 283 P CA 1.224 64.175 63.100 -0.249 0.000 0.813 283 P CB -0.237 31.150 31.700 -0.522 0.000 0.771 284 Y N -2.476 117.890 120.300 0.110 0.000 2.481 284 Y HA 0.118 4.672 4.550 0.007 0.000 0.247 284 Y C 2.113 178.116 175.900 0.171 0.000 1.151 284 Y CA 0.175 58.342 58.100 0.112 0.000 1.238 284 Y CB -0.548 37.968 38.460 0.093 0.000 1.179 284 Y HN -0.033 nan 8.280 nan 0.000 0.524 285 S N -1.747 114.157 115.700 0.341 0.000 2.507 285 S HA -0.106 4.369 4.470 0.007 0.000 0.235 285 S C 1.630 176.329 174.600 0.165 0.000 0.988 285 S CA 1.034 59.414 58.200 0.300 0.000 0.944 285 S CB -0.298 63.075 63.200 0.288 0.000 0.762 285 S HN 0.209 nan 8.310 nan 0.000 0.526 286 S N 1.108 116.885 115.700 0.128 0.000 2.593 286 S HA 0.344 4.818 4.470 0.007 0.000 0.217 286 S C 0.448 175.093 174.600 0.076 0.000 0.966 286 S CA -0.205 58.042 58.200 0.079 0.000 0.914 286 S CB -0.361 62.868 63.200 0.048 0.000 0.776 286 S HN 0.476 nan 8.310 nan 0.000 0.523 287 L N 2.859 124.145 121.223 0.106 0.000 2.380 287 L HA 0.203 4.547 4.340 0.007 0.000 0.273 287 L C 1.027 177.929 176.870 0.053 0.000 1.138 287 L CA -0.608 54.280 54.840 0.080 0.000 0.832 287 L CB 0.520 42.635 42.059 0.093 0.000 1.124 287 L HN 0.235 nan 8.230 nan 0.000 0.454 288 S N 2.843 118.565 115.700 0.036 0.000 2.580 288 S HA 0.033 4.507 4.470 0.007 0.000 0.261 288 S C 1.189 175.788 174.600 -0.001 0.000 1.366 288 S CA -0.577 57.640 58.200 0.028 0.000 0.996 288 S CB 0.839 64.061 63.200 0.037 0.000 0.902 288 S HN 0.638 nan 8.310 nan 0.000 0.566 289 L N 0.444 121.668 121.223 0.001 0.000 1.994 289 L HA -0.137 4.207 4.340 0.007 0.000 0.208 289 L C 2.087 178.875 176.870 -0.136 0.000 1.071 289 L CA 2.195 56.994 54.840 -0.068 0.000 0.745 289 L CB -1.038 41.041 42.059 0.033 0.000 0.892 289 L HN 0.746 nan 8.230 nan 0.000 0.431 290 D N -0.156 120.298 120.400 0.091 0.000 2.123 290 D HA -0.232 4.412 4.640 0.007 0.000 0.196 290 D C 2.037 178.405 176.300 0.114 0.000 0.992 290 D CA 1.149 55.280 54.000 0.218 0.000 0.833 290 D CB -0.056 40.846 40.800 0.169 0.000 0.954 290 D HN 0.351 nan 8.370 nan 0.000 0.455 291 E N -0.082 120.140 120.200 0.037 0.000 2.160 291 E HA -0.174 4.180 4.350 0.007 0.000 0.195 291 E C 1.997 178.567 176.600 -0.049 0.000 0.991 291 E CA 1.297 57.706 56.400 0.015 0.000 0.810 291 E CB -0.032 29.683 29.700 0.024 0.000 0.742 291 E HN 0.280 nan 8.360 nan 0.000 0.466 292 S N -0.487 115.111 115.700 -0.171 0.000 2.436 292 S HA -0.117 4.357 4.470 0.007 0.000 0.228 292 S C 1.769 176.173 174.600 -0.326 0.000 1.014 292 S CA 0.464 58.492 58.200 -0.288 0.000 0.950 292 S CB -0.342 62.685 63.200 -0.287 0.000 0.784 292 S HN 0.354 nan 8.310 nan 0.000 0.504 293 Y N 0.645 120.927 120.300 -0.029 0.000 2.373 293 Y HA 0.140 4.693 4.550 0.006 0.000 0.293 293 Y C 2.710 178.586 175.900 -0.039 0.000 1.129 293 Y CA 0.687 58.768 58.100 -0.032 0.000 1.226 293 Y CB -0.079 38.382 38.460 0.003 0.000 1.000 293 Y HN 0.326 nan 8.280 nan 0.000 0.549 294 Q N 0.097 119.955 119.800 0.098 0.000 2.360 294 Q HA 0.082 4.426 4.340 0.007 0.000 0.202 294 Q C 0.171 176.177 176.000 0.011 0.000 0.915 294 Q CA 0.027 55.868 55.803 0.064 0.000 0.943 294 Q CB 0.506 29.288 28.738 0.073 0.000 1.064 294 Q HN 0.042 nan 8.270 nan 0.000 0.511 295 S N -0.176 115.502 115.700 -0.037 0.000 2.404 295 S HA 0.266 4.740 4.470 0.007 0.000 0.309 295 S C 0.641 175.195 174.600 -0.078 0.000 1.076 295 S CA -0.471 57.700 58.200 -0.048 0.000 1.095 295 S CB 0.390 63.557 63.200 -0.056 0.000 0.972 295 S HN 0.275 nan 8.310 nan 0.000 0.484 296 R N 2.794 123.270 120.500 -0.040 0.000 2.152 296 R HA -0.057 4.287 4.340 0.007 0.000 0.232 296 R C 0.870 177.132 176.300 -0.064 0.000 1.117 296 R CA 1.369 57.440 56.100 -0.049 0.000 0.981 296 R CB -0.089 30.196 30.300 -0.025 0.000 0.870 296 R HN 0.583 nan 8.270 nan 0.000 0.451 297 D N 0.804 121.183 120.400 -0.035 0.000 2.144 297 D HA -0.135 4.509 4.640 0.007 0.000 0.200 297 D C 1.818 178.000 176.300 -0.197 0.000 0.978 297 D CA 0.709 54.703 54.000 -0.010 0.000 0.833 297 D CB -0.072 40.834 40.800 0.176 0.000 0.961 297 D HN 0.126 nan 8.370 nan 0.000 0.470 298 L N 0.898 121.879 121.223 -0.403 0.000 2.027 298 L HA -0.164 4.180 4.340 0.007 0.000 0.206 298 L C 2.049 178.650 176.870 -0.448 0.000 1.074 298 L CA 1.481 55.869 54.840 -0.753 0.000 0.745 298 L CB -0.206 41.404 42.059 -0.749 0.000 0.898 298 L HN 0.018 nan 8.230 nan 0.000 0.433 299 E N 0.100 120.122 120.200 -0.297 0.000 2.068 299 E HA -0.334 4.021 4.350 0.007 0.000 0.207 299 E C 2.138 178.637 176.600 -0.168 0.000 1.032 299 E CA 2.145 58.426 56.400 -0.198 0.000 0.839 299 E CB -0.063 29.553 29.700 -0.139 0.000 0.758 299 E HN 0.448 nan 8.360 nan 0.000 0.457 300 K N 0.158 120.470 120.400 -0.148 0.000 2.020 300 K HA -0.180 4.144 4.320 0.007 0.000 0.212 300 K C 2.208 178.724 176.600 -0.140 0.000 1.050 300 K CA 1.588 57.804 56.287 -0.117 0.000 0.929 300 K CB -0.312 32.139 32.500 -0.082 0.000 0.714 300 K HN -0.017 nan 8.250 nan 0.000 0.443 301 V N 1.200 121.004 119.914 -0.182 0.000 2.255 301 V HA -0.298 3.827 4.120 0.007 0.000 0.247 301 V C 2.185 178.128 176.094 -0.252 0.000 1.051 301 V CA 2.147 64.311 62.300 -0.225 0.000 1.018 301 V CB -0.506 31.161 31.823 -0.260 0.000 0.641 301 V HN 0.311 nan 8.190 nan 0.000 0.445 302 S N -0.738 114.846 115.700 -0.193 0.000 2.359 302 S HA -0.302 4.172 4.470 0.007 0.000 0.224 302 S C 1.967 176.531 174.600 -0.059 0.000 1.035 302 S CA 1.699 59.865 58.200 -0.057 0.000 1.018 302 S CB -0.397 62.816 63.200 0.021 0.000 0.876 302 S HN 0.654 nan 8.310 nan 0.000 0.448 303 Q N 0.506 120.255 119.800 -0.085 0.000 2.170 303 Q HA -0.136 4.208 4.340 0.007 0.000 0.203 303 Q C 2.395 178.361 176.000 -0.057 0.000 0.976 303 Q CA 1.078 56.838 55.803 -0.071 0.000 0.858 303 Q CB -0.109 28.564 28.738 -0.108 0.000 0.907 303 Q HN 0.593 nan 8.270 nan 0.000 0.433 304 Q N -0.013 119.739 119.800 -0.081 0.000 2.096 304 Q HA -0.102 4.242 4.340 0.007 0.000 0.197 304 Q C 2.022 177.992 176.000 -0.051 0.000 0.964 304 Q CA 0.472 56.231 55.803 -0.073 0.000 0.838 304 Q CB 0.157 28.838 28.738 -0.094 0.000 0.906 304 Q HN 0.326 nan 8.270 nan 0.000 0.444 305 L N 0.506 121.678 121.223 -0.086 0.000 2.187 305 L HA -0.114 4.230 4.340 0.007 0.000 0.213 305 L C 2.035 178.969 176.870 0.106 0.000 1.100 305 L CA 1.751 56.564 54.840 -0.044 0.000 0.765 305 L CB -0.989 40.961 42.059 -0.182 0.000 0.904 305 L HN 0.289 nan 8.230 nan 0.000 0.437 306 A N -1.435 121.465 122.820 0.133 0.000 2.218 306 A HA -0.106 4.218 4.320 0.007 0.000 0.209 306 A C 2.191 179.991 177.584 0.359 0.000 1.168 306 A CA 0.340 52.559 52.037 0.304 0.000 0.804 306 A CB -0.156 19.021 19.000 0.296 0.000 0.834 306 A HN 0.229 nan 8.150 nan 0.000 0.482 307 K N -0.521 119.988 120.400 0.181 0.000 2.152 307 K HA -0.143 4.182 4.320 0.007 0.000 0.206 307 K C 2.116 178.813 176.600 0.162 0.000 1.048 307 K CA 1.853 58.213 56.287 0.123 0.000 0.933 307 K CB -0.110 32.403 32.500 0.022 0.000 0.721 307 K HN 0.522 nan 8.250 nan 0.000 0.447 308 T N -1.676 112.955 114.554 0.128 0.000 3.010 308 T HA -0.028 4.326 4.350 0.007 0.000 0.252 308 T C 1.630 176.359 174.700 0.049 0.000 1.047 308 T CA 0.487 62.610 62.100 0.038 0.000 1.140 308 T CB -0.277 68.553 68.868 -0.062 0.000 0.885 308 T HN 0.240 nan 8.240 nan 0.000 0.464 309 Y N 0.019 120.417 120.300 0.164 0.000 2.114 309 Y HA -0.144 4.409 4.550 0.006 0.000 0.282 309 Y C 2.314 178.276 175.900 0.102 0.000 1.165 309 Y CA 2.067 60.297 58.100 0.216 0.000 1.148 309 Y CB -0.560 38.134 38.460 0.389 0.000 0.972 309 Y HN 0.379 nan 8.280 nan 0.000 0.504 310 Y N 0.799 121.173 120.300 0.124 0.000 2.315 310 Y HA -0.300 4.256 4.550 0.010 0.000 0.288 310 Y C 1.914 177.733 175.900 -0.134 0.000 1.154 310 Y CA 1.795 59.732 58.100 -0.273 0.000 1.229 310 Y CB -0.292 38.083 38.460 -0.142 0.000 0.980 310 Y HN 0.176 nan 8.280 nan 0.000 0.540 311 D N -0.428 120.034 120.400 0.103 0.000 2.234 311 D HA -0.045 4.599 4.640 0.007 0.000 0.205 311 D C 2.002 178.287 176.300 -0.025 0.000 0.962 311 D CA 1.106 55.131 54.000 0.042 0.000 0.855 311 D CB -0.037 40.809 40.800 0.078 0.000 0.951 311 D HN 0.416 nan 8.370 nan 0.000 0.500 312 A N -0.096 122.717 122.820 -0.012 0.000 1.924 312 A HA 0.084 4.408 4.320 0.007 0.000 0.211 312 A C 1.952 179.553 177.584 0.029 0.000 1.198 312 A CA 0.621 52.663 52.037 0.008 0.000 0.657 312 A CB 0.024 19.022 19.000 -0.003 0.000 0.852 312 A HN 0.075 nan 8.150 nan 0.000 0.454 313 K N -0.981 119.407 120.400 -0.019 0.000 2.352 313 K HA 0.251 4.575 4.320 0.007 0.000 0.194 313 K C 0.852 177.483 176.600 0.051 0.000 1.038 313 K CA 0.769 57.084 56.287 0.047 0.000 1.023 313 K CB 0.746 33.352 32.500 0.177 0.000 0.840 313 K HN 0.303 nan 8.250 nan 0.000 0.519 314 V N -0.646 119.077 119.914 -0.318 0.000 3.165 314 V HA -0.055 4.069 4.120 0.007 0.000 0.231 314 V C 1.827 177.599 176.094 -0.536 0.000 1.365 314 V CA -0.018 61.993 62.300 -0.481 0.000 1.286 314 V CB 0.228 31.496 31.823 -0.924 0.000 1.081 314 V HN 0.091 nan 8.190 nan 0.000 0.477 315 Q N 1.190 120.579 119.800 -0.685 0.000 2.133 315 Q HA -0.208 4.136 4.340 0.007 0.000 0.208 315 Q C -0.616 175.300 176.000 -0.139 0.000 0.991 315 Q CA 2.605 58.214 55.803 -0.323 0.000 0.867 315 Q CB -1.197 27.480 28.738 -0.102 0.000 0.911 315 Q HN 0.483 nan 8.270 nan 0.000 0.417 316 P HA -0.010 nan 4.420 nan 0.000 0.242 316 P C 0.432 177.666 177.300 -0.111 0.000 1.197 316 P CA 1.207 64.252 63.100 -0.092 0.000 0.765 316 P CB -0.355 31.279 31.700 -0.110 0.000 0.936 317 T N -5.866 108.627 114.554 -0.102 0.000 3.069 317 T HA 0.050 4.404 4.350 0.007 0.000 0.252 317 T C 1.217 175.905 174.700 -0.021 0.000 1.053 317 T CA 0.561 62.621 62.100 -0.066 0.000 0.964 317 T CB -0.909 67.948 68.868 -0.019 0.000 1.005 317 T HN 0.121 nan 8.240 nan 0.000 0.532 318 T N -1.046 113.493 114.554 -0.026 0.000 3.069 318 T HA 0.359 4.713 4.350 0.007 0.000 0.252 318 T C 1.663 176.353 174.700 -0.016 0.000 1.053 318 T CA -0.419 61.680 62.100 -0.003 0.000 0.964 318 T CB -0.269 68.614 68.868 0.025 0.000 1.005 318 T HN 0.258 nan 8.240 nan 0.000 0.532 319 L N 1.041 122.246 121.223 -0.029 0.000 1.971 319 L HA -0.110 4.234 4.340 0.007 0.000 0.215 319 L C 2.558 179.378 176.870 -0.084 0.000 1.072 319 L CA 1.833 56.643 54.840 -0.049 0.000 0.758 319 L CB -0.459 41.564 42.059 -0.060 0.000 0.889 319 L HN 0.214 nan 8.230 nan 0.000 0.433 320 V N -0.010 119.850 119.914 -0.091 0.000 2.244 320 V HA -0.152 3.972 4.120 0.007 0.000 0.244 320 V C -0.177 175.836 176.094 -0.136 0.000 1.042 320 V CA 1.777 63.992 62.300 -0.141 0.000 1.006 320 V CB -1.889 29.870 31.823 -0.106 0.000 0.641 320 V HN 0.311 nan 8.190 nan 0.000 0.446 321 P HA -0.230 nan 4.420 nan 0.000 0.217 321 P C 1.557 178.821 177.300 -0.060 0.000 1.158 321 P CA 1.744 64.814 63.100 -0.050 0.000 0.887 321 P CB -0.090 31.603 31.700 -0.012 0.000 0.792 322 K N -1.175 119.193 120.400 -0.052 0.000 2.283 322 K HA -0.109 4.215 4.320 0.007 0.000 0.202 322 K C 1.954 178.506 176.600 -0.079 0.000 1.048 322 K CA 0.891 57.151 56.287 -0.044 0.000 0.948 322 K CB -0.089 32.397 32.500 -0.023 0.000 0.742 322 K HN 0.182 nan 8.250 nan 0.000 0.458 323 Q N -0.619 119.101 119.800 -0.132 0.000 2.352 323 Q HA 0.070 4.414 4.340 0.007 0.000 0.212 323 Q C 1.452 177.296 176.000 -0.260 0.000 0.888 323 Q CA 0.518 56.213 55.803 -0.180 0.000 0.934 323 Q CB 1.345 29.958 28.738 -0.209 0.000 1.093 323 Q HN 0.109 nan 8.270 nan 0.000 0.523 324 V N -2.013 117.737 119.914 -0.273 0.000 3.159 324 V HA 0.406 4.530 4.120 0.007 0.000 0.234 324 V C 0.828 176.828 176.094 -0.158 0.000 1.313 324 V CA 0.678 62.787 62.300 -0.319 0.000 1.271 324 V CB 1.062 32.601 31.823 -0.474 0.000 1.053 324 V HN 0.364 nan 8.190 nan 0.000 0.476 325 G N 0.928 109.667 108.800 -0.102 0.000 2.466 325 G HA2 -0.156 3.808 3.960 0.007 0.000 0.316 325 G HA3 -0.156 3.808 3.960 0.007 0.000 0.316 325 G C -0.657 174.243 174.900 -0.001 0.000 1.270 325 G CA -0.210 44.870 45.100 -0.033 0.000 0.982 325 G HN 0.297 nan 8.290 nan 0.000 0.506 326 N N 0.204 118.933 118.700 0.047 0.000 2.359 326 N HA 0.215 4.959 4.740 0.007 0.000 0.261 326 N C 1.172 176.677 175.510 -0.008 0.000 1.267 326 N CA 0.667 53.762 53.050 0.075 0.000 0.864 326 N CB 0.251 38.849 38.487 0.187 0.000 1.063 326 N HN 0.494 nan 8.380 nan 0.000 0.474 327 M N 3.684 123.335 119.600 0.085 0.000 2.412 327 M HA 0.116 4.600 4.480 0.007 0.000 0.315 327 M C 0.177 176.621 176.300 0.241 0.000 1.092 327 M CA -0.412 54.943 55.300 0.093 0.000 0.974 327 M CB 0.210 32.888 32.600 0.130 0.000 1.437 327 M HN 0.529 nan 8.290 nan 0.000 0.524 328 Y N -0.122 120.352 120.300 0.290 0.000 2.767 328 Y HA -0.558 3.996 4.550 0.006 0.000 0.473 328 Y C 2.401 178.440 175.900 0.232 0.000 1.106 328 Y CA 1.435 59.706 58.100 0.285 0.000 2.834 328 Y CB -1.469 37.101 38.460 0.183 0.000 1.131 328 Y HN 0.416 nan 8.280 nan 0.000 0.614 329 T N -1.289 113.480 114.554 0.357 0.000 2.881 329 T HA 0.015 4.369 4.350 0.007 0.000 0.270 329 T C 1.316 176.195 174.700 0.297 0.000 1.068 329 T CA 1.271 63.507 62.100 0.225 0.000 1.131 329 T CB -0.437 68.517 68.868 0.144 0.000 0.871 329 T HN 0.655 nan 8.240 nan 0.000 0.479 330 A N 0.755 123.757 122.820 0.302 0.000 2.267 330 A HA 0.403 4.728 4.320 0.007 0.000 0.213 330 A C 2.442 180.224 177.584 0.330 0.000 1.192 330 A CA 0.859 53.086 52.037 0.317 0.000 0.851 330 A CB -0.585 18.553 19.000 0.231 0.000 0.881 330 A HN 0.492 nan 8.150 nan 0.000 0.494 331 S N 0.187 116.090 115.700 0.339 0.000 2.348 331 S HA -0.185 4.289 4.470 0.007 0.000 0.221 331 S C 1.959 176.694 174.600 0.224 0.000 1.033 331 S CA 1.728 60.099 58.200 0.284 0.000 1.010 331 S CB -0.449 62.949 63.200 0.331 0.000 0.891 331 S HN 0.579 nan 8.310 nan 0.000 0.442 332 L N 0.526 121.874 121.223 0.210 0.000 2.081 332 L HA -0.051 4.293 4.340 0.007 0.000 0.212 332 L C 1.849 178.622 176.870 -0.160 0.000 1.080 332 L CA 1.961 56.769 54.840 -0.052 0.000 0.754 332 L CB -0.970 40.878 42.059 -0.352 0.000 0.893 332 L HN 0.479 nan 8.230 nan 0.000 0.433 333 Y N -1.129 119.292 120.300 0.202 0.000 2.490 333 Y HA 0.201 4.754 4.550 0.005 0.000 0.285 333 Y C 2.378 178.421 175.900 0.238 0.000 1.117 333 Y CA 0.615 58.846 58.100 0.219 0.000 1.262 333 Y CB -0.770 37.787 38.460 0.162 0.000 1.043 333 Y HN 0.248 nan 8.280 nan 0.000 0.553 334 A N 0.254 123.240 122.820 0.276 0.000 1.897 334 A HA -0.033 4.291 4.320 0.007 0.000 0.215 334 A C 2.448 180.109 177.584 0.128 0.000 1.181 334 A CA 1.480 53.630 52.037 0.188 0.000 0.620 334 A CB -1.128 17.953 19.000 0.134 0.000 0.821 334 A HN 0.348 nan 8.150 nan 0.000 0.443 335 A N -0.830 122.059 122.820 0.115 0.000 1.892 335 A HA -0.166 4.158 4.320 0.007 0.000 0.218 335 A C 2.059 179.696 177.584 0.089 0.000 1.188 335 A CA 1.852 53.939 52.037 0.084 0.000 0.631 335 A CB -0.877 18.182 19.000 0.098 0.000 0.822 335 A HN 0.708 nan 8.150 nan 0.000 0.447 336 F N 0.922 120.865 119.950 -0.012 0.000 2.161 336 F HA -0.115 4.418 4.527 0.011 0.000 0.300 336 F C 2.491 178.312 175.800 0.036 0.000 1.089 336 F CA 1.153 59.148 58.000 -0.008 0.000 1.282 336 F CB -0.429 38.585 39.000 0.023 0.000 1.010 336 F HN 0.250 nan 8.300 nan 0.000 0.485 337 A N -0.996 121.862 122.820 0.064 0.000 1.930 337 A HA -0.131 4.193 4.320 0.007 0.000 0.217 337 A C 2.384 179.932 177.584 -0.060 0.000 1.175 337 A CA 1.689 53.714 52.037 -0.019 0.000 0.627 337 A CB -1.245 17.828 19.000 0.120 0.000 0.815 337 A HN 0.372 nan 8.150 nan 0.000 0.443 338 S N -0.711 114.969 115.700 -0.034 0.000 2.402 338 S HA -0.174 4.300 4.470 0.007 0.000 0.233 338 S C 1.821 176.380 174.600 -0.069 0.000 1.030 338 S CA 1.664 59.844 58.200 -0.034 0.000 1.003 338 S CB -0.338 62.843 63.200 -0.033 0.000 0.813 338 S HN 0.572 nan 8.310 nan 0.000 0.477 339 L N 0.897 122.002 121.223 -0.197 0.000 2.209 339 L HA 0.171 4.515 4.340 0.007 0.000 0.207 339 L C 1.968 178.644 176.870 -0.323 0.000 1.094 339 L CA 1.250 55.902 54.840 -0.313 0.000 0.790 339 L CB -0.407 41.399 42.059 -0.422 0.000 0.932 339 L HN 0.089 nan 8.230 nan 0.000 0.447 340 V N -0.353 119.339 119.914 -0.370 0.000 2.548 340 V HA -0.257 3.867 4.120 0.007 0.000 0.249 340 V C 2.484 178.575 176.094 -0.004 0.000 1.055 340 V CA 1.825 63.984 62.300 -0.235 0.000 1.065 340 V CB -0.890 30.753 31.823 -0.300 0.000 0.681 340 V HN 0.697 nan 8.190 nan 0.000 0.462 341 H N 0.801 119.831 119.070 -0.066 0.000 2.333 341 H HA -0.068 4.498 4.556 0.016 0.000 0.302 341 H C 2.232 177.602 175.328 0.070 0.000 1.075 341 H CA 2.036 58.097 56.048 0.021 0.000 1.348 341 H CB 0.055 29.814 29.762 -0.006 0.000 1.393 341 H HN 0.333 nan 8.280 nan 0.000 0.509 342 N N 0.064 118.764 118.700 -0.000 0.000 2.250 342 N HA -0.061 4.684 4.740 0.007 0.000 0.181 342 N C 0.624 176.049 175.510 -0.142 0.000 1.017 342 N CA 0.947 53.954 53.050 -0.072 0.000 0.866 342 N CB 0.256 38.725 38.487 -0.030 0.000 0.985 342 N HN 0.337 nan 8.380 nan 0.000 0.429 343 K N 0.857 121.165 120.400 -0.153 0.000 2.592 343 K HA 0.083 4.407 4.320 0.007 0.000 0.203 343 K C 0.923 177.412 176.600 -0.186 0.000 1.070 343 K CA -0.154 56.022 56.287 -0.185 0.000 1.062 343 K CB 0.401 32.785 32.500 -0.194 0.000 0.814 343 K HN 0.420 nan 8.250 nan 0.000 0.502 344 H N -1.304 117.700 119.070 -0.109 0.000 2.489 344 H HA 0.070 4.633 4.556 0.012 0.000 0.293 344 H C 0.939 176.249 175.328 -0.030 0.000 1.066 344 H CA 0.845 56.848 56.048 -0.074 0.000 1.305 344 H CB 0.194 29.916 29.762 -0.066 0.000 1.386 344 H HN -0.114 nan 8.280 nan 0.000 0.551 345 S N 0.418 115.864 115.700 -0.423 0.000 2.496 345 S HA -0.066 4.408 4.470 0.007 0.000 0.224 345 S C 1.198 175.749 174.600 -0.081 0.000 0.996 345 S CA 0.918 58.995 58.200 -0.204 0.000 0.927 345 S CB 0.012 63.035 63.200 -0.294 0.000 0.774 345 S HN 0.472 nan 8.310 nan 0.000 0.524 346 D N 0.280 120.638 120.400 -0.070 0.000 2.369 346 D HA 0.245 4.889 4.640 0.007 0.000 0.211 346 D C 1.407 177.744 176.300 0.062 0.000 1.077 346 D CA 0.139 54.142 54.000 0.005 0.000 0.842 346 D CB 0.155 40.967 40.800 0.021 0.000 0.947 346 D HN 0.231 nan 8.370 nan 0.000 0.509 347 L N 0.162 121.420 121.223 0.058 0.000 2.249 347 L HA 0.308 4.652 4.340 0.007 0.000 0.207 347 L C 1.085 178.013 176.870 0.097 0.000 1.090 347 L CA -0.051 54.846 54.840 0.095 0.000 0.802 347 L CB -0.326 41.770 42.059 0.061 0.000 0.947 347 L HN 0.005 nan 8.230 nan 0.000 0.453 348 A N 0.758 123.627 122.820 0.082 0.000 2.592 348 A HA 0.210 4.534 4.320 0.007 0.000 0.250 348 A C 1.426 179.054 177.584 0.073 0.000 1.017 348 A CA 0.923 53.008 52.037 0.079 0.000 0.794 348 A CB -0.755 18.287 19.000 0.069 0.000 0.917 348 A HN 0.705 nan 8.150 nan 0.000 0.515 349 G N 1.920 110.765 108.800 0.074 0.000 2.143 349 G HA2 -0.209 3.755 3.960 0.007 0.000 0.248 349 G HA3 -0.209 3.755 3.960 0.007 0.000 0.248 349 G C 0.171 175.112 174.900 0.067 0.000 0.991 349 G CA 0.675 45.815 45.100 0.066 0.000 0.689 349 G HN 0.822 nan 8.290 nan 0.000 0.522 350 K N -0.433 120.017 120.400 0.085 0.000 2.185 350 K HA 0.590 4.915 4.320 0.007 0.000 0.240 350 K C 0.177 176.825 176.600 0.081 0.000 0.983 350 K CA -0.980 55.358 56.287 0.086 0.000 0.873 350 K CB 1.655 34.239 32.500 0.140 0.000 1.118 350 K HN 0.278 nan 8.250 nan 0.000 0.441 351 R N 1.176 121.706 120.500 0.050 0.000 2.310 351 R HA 0.312 4.656 4.340 0.007 0.000 0.324 351 R C -1.174 175.122 176.300 -0.006 0.000 0.955 351 R CA -0.441 55.673 56.100 0.024 0.000 0.830 351 R CB 0.766 31.078 30.300 0.020 0.000 1.154 351 R HN 0.263 nan 8.270 nan 0.000 0.458 352 V N 5.346 125.264 119.914 0.007 0.000 2.394 352 V HA 0.337 4.461 4.120 0.007 0.000 0.282 352 V C -0.088 175.884 176.094 -0.204 0.000 1.031 352 V CA -0.757 61.524 62.300 -0.031 0.000 0.881 352 V CB 1.585 33.470 31.823 0.103 0.000 0.982 352 V HN 0.503 nan 8.190 nan 0.000 0.451 353 V N 6.209 125.915 119.914 -0.347 0.000 2.483 353 V HA 0.540 4.664 4.120 0.007 0.000 0.295 353 V C -0.029 175.814 176.094 -0.420 0.000 1.035 353 V CA -0.489 61.579 62.300 -0.388 0.000 0.896 353 V CB 1.840 33.393 31.823 -0.450 0.000 0.986 353 V HN 0.741 nan 8.190 nan 0.000 0.447 354 M N 5.312 124.550 119.600 -0.603 0.000 2.311 354 M HA 0.473 4.957 4.480 0.007 0.000 0.325 354 M C -1.165 174.864 176.300 -0.452 0.000 1.061 354 M CA -0.328 54.524 55.300 -0.747 0.000 0.957 354 M CB 1.781 33.474 32.600 -1.513 0.000 1.646 354 M HN 0.629 nan 8.290 nan 0.000 0.434 355 F N 2.275 121.999 119.950 -0.377 0.000 2.403 355 F HA 0.513 5.044 4.527 0.005 0.000 0.355 355 F C -0.278 175.562 175.800 0.067 0.000 1.119 355 F CA -0.459 57.481 58.000 -0.100 0.000 1.007 355 F CB 1.224 40.225 39.000 0.002 0.000 1.194 355 F HN 0.552 nan 8.300 nan 0.000 0.443 356 S N 6.081 121.544 115.700 -0.395 0.000 2.541 356 S HA 0.578 5.053 4.470 0.007 0.000 0.283 356 S C -1.518 172.781 174.600 -0.502 0.000 1.196 356 S CA -0.215 57.803 58.200 -0.303 0.000 1.062 356 S CB 0.619 63.830 63.200 0.019 0.000 1.009 356 S HN 0.685 nan 8.310 nan 0.000 0.502 357 Y N 1.815 121.842 120.300 -0.456 0.000 2.588 357 Y HA 0.656 5.210 4.550 0.006 0.000 0.343 357 Y C -0.328 175.418 175.900 -0.257 0.000 1.065 357 Y CA -0.364 57.481 58.100 -0.425 0.000 1.038 357 Y CB 1.934 40.066 38.460 -0.546 0.000 1.297 357 Y HN 0.836 nan 8.280 nan 0.000 0.467 358 G N 2.359 110.434 108.800 -1.208 0.000 2.734 358 G HA2 0.463 4.427 3.960 0.007 0.000 0.293 358 G HA3 0.463 4.427 3.960 0.007 0.000 0.293 358 G C -1.561 172.724 174.900 -1.026 0.000 1.422 358 G CA -0.788 43.834 45.100 -0.797 0.000 1.177 358 G HN 0.672 nan 8.290 nan 0.000 0.565 359 S N -0.286 115.085 115.700 -0.548 0.000 2.580 359 S HA 0.535 5.009 4.470 0.007 0.000 0.266 359 S C 1.617 176.122 174.600 -0.160 0.000 1.354 359 S CA 1.281 59.357 58.200 -0.206 0.000 1.008 359 S CB 1.167 64.423 63.200 0.094 0.000 0.898 359 S HN 2.193 nan 8.310 nan 0.000 0.555 360 G N -0.013 108.745 108.800 -0.069 0.000 2.345 360 G HA2 -0.197 3.767 3.960 0.007 0.000 0.218 360 G HA3 -0.197 3.767 3.960 0.007 0.000 0.218 360 G C 0.236 175.026 174.900 -0.183 0.000 1.058 360 G CA 0.400 45.417 45.100 -0.138 0.000 0.632 360 G HN 1.811 nan 8.290 nan 0.000 0.508 361 S N -0.607 114.947 115.700 -0.244 0.000 3.489 361 S HA 0.425 4.899 4.470 0.007 0.000 0.774 361 S C -0.408 173.967 174.600 -0.375 0.000 0.398 361 S CA 0.991 59.036 58.200 -0.258 0.000 1.307 361 S CB -1.299 61.869 63.200 -0.053 0.000 0.737 361 S HN 2.332 nan 8.310 nan 0.000 1.066 362 T N 1.468 115.643 114.554 -0.631 0.000 2.881 362 T HA 0.925 5.279 4.350 0.007 0.000 0.290 362 T C -0.270 173.782 174.700 -1.079 0.000 1.000 362 T CA -0.113 61.495 62.100 -0.820 0.000 0.978 362 T CB 1.650 69.934 68.868 -0.972 0.000 0.997 362 T HN 1.810 nan 8.240 nan 0.000 0.443 363 A N 2.235 124.625 122.820 -0.716 0.000 2.589 363 A HA 0.850 5.174 4.320 0.007 0.000 0.296 363 A C -0.602 177.042 177.584 0.099 0.000 1.062 363 A CA -0.935 50.953 52.037 -0.247 0.000 0.686 363 A CB 1.800 20.846 19.000 0.076 0.000 1.282 363 A HN 0.918 nan 8.150 nan 0.000 0.404 364 T N 2.132 116.863 114.554 0.296 0.000 3.237 364 T HA 0.442 4.796 4.350 0.007 0.000 0.319 364 T C -0.634 174.328 174.700 0.436 0.000 1.037 364 T CA -0.241 62.082 62.100 0.371 0.000 1.048 364 T CB 1.155 70.269 68.868 0.410 0.000 1.081 364 T HN 0.755 nan 8.240 nan 0.000 0.455 365 M N 5.152 125.034 119.600 0.470 0.000 2.233 365 M HA 0.747 5.231 4.480 0.007 0.000 0.355 365 M C -1.361 175.145 176.300 0.344 0.000 1.191 365 M CA -0.432 55.112 55.300 0.407 0.000 1.101 365 M CB 0.381 33.194 32.600 0.354 0.000 1.592 365 M HN 0.732 nan 8.290 nan 0.000 0.461 366 F N 1.157 121.157 119.950 0.083 0.000 2.711 366 F HA 0.776 5.307 4.527 0.006 0.000 0.313 366 F C -1.472 174.282 175.800 -0.078 0.000 1.141 366 F CA -0.963 57.050 58.000 0.021 0.000 0.941 366 F CB 1.323 40.364 39.000 0.068 0.000 1.349 366 F HN 0.430 nan 8.300 nan 0.000 0.464 367 S N 1.226 116.967 115.700 0.069 0.000 2.542 367 S HA 0.876 5.350 4.470 0.007 0.000 0.293 367 S C -1.530 173.006 174.600 -0.107 0.000 1.089 367 S CA -0.629 57.521 58.200 -0.083 0.000 0.961 367 S CB 1.233 64.423 63.200 -0.017 0.000 1.062 367 S HN 0.719 nan 8.310 nan 0.000 0.483 368 L N 3.355 124.489 121.223 -0.149 0.000 2.422 368 L HA 0.653 4.997 4.340 0.007 0.000 0.264 368 L C -0.357 176.491 176.870 -0.037 0.000 0.984 368 L CA -0.889 53.857 54.840 -0.157 0.000 0.819 368 L CB 2.065 43.983 42.059 -0.233 0.000 1.330 368 L HN 0.467 nan 8.230 nan 0.000 0.410 369 R N 3.468 123.972 120.500 0.006 0.000 2.360 369 R HA 0.589 4.933 4.340 0.007 0.000 0.318 369 R C -1.133 175.209 176.300 0.070 0.000 0.950 369 R CA -0.582 55.548 56.100 0.050 0.000 0.837 369 R CB 1.416 31.753 30.300 0.062 0.000 1.165 369 R HN 0.557 nan 8.270 nan 0.000 0.458 370 L N 3.374 124.651 121.223 0.090 0.000 2.360 370 L HA 0.601 4.945 4.340 0.007 0.000 0.271 370 L C 0.604 177.534 176.870 0.100 0.000 1.057 370 L CA -0.749 54.158 54.840 0.112 0.000 0.803 370 L CB 1.383 43.524 42.059 0.137 0.000 1.207 370 L HN 0.808 nan 8.230 nan 0.000 0.445 371 C N -0.165 119.198 119.300 0.105 0.000 3.272 371 C HA 0.534 4.998 4.460 0.007 0.000 0.363 371 C C -0.600 174.450 174.990 0.099 0.000 1.514 371 C CA -0.873 58.201 59.018 0.093 0.000 1.185 371 C CB 1.590 29.380 27.740 0.084 0.000 1.716 371 C HN 0.773 nan 8.230 nan 0.000 0.440 372 E N 2.048 122.301 120.200 0.088 0.000 2.283 372 E HA 0.694 5.048 4.350 0.007 0.000 0.278 372 E C -0.520 176.136 176.600 0.094 0.000 1.027 372 E CA 0.509 56.962 56.400 0.087 0.000 0.843 372 E CB 0.559 30.302 29.700 0.071 0.000 1.062 372 E HN 0.751 nan 8.360 nan 0.000 0.401 373 N N 2.726 121.488 118.700 0.103 0.000 2.935 373 N HA 0.083 4.827 4.740 0.007 0.000 0.248 373 N C -1.488 174.091 175.510 0.115 0.000 1.276 373 N CA -0.557 52.563 53.050 0.117 0.000 0.906 373 N CB 0.895 39.469 38.487 0.147 0.000 1.564 373 N HN 0.323 nan 8.380 nan 0.000 0.500 374 Q N 0.483 120.347 119.800 0.106 0.000 2.361 374 Q HA 0.267 4.611 4.340 0.007 0.000 0.276 374 Q C 0.040 176.077 176.000 0.062 0.000 1.022 374 Q CA 0.456 56.302 55.803 0.073 0.000 0.898 374 Q CB 0.375 29.145 28.738 0.054 0.000 1.246 374 Q HN 0.413 nan 8.270 nan 0.000 0.410 375 S N 3.494 119.211 115.700 0.029 0.000 2.563 375 S HA 0.032 4.506 4.470 0.007 0.000 0.284 375 S C -1.407 173.125 174.600 -0.113 0.000 1.331 375 S CA -0.817 57.377 58.200 -0.009 0.000 1.047 375 S CB 0.313 63.504 63.200 -0.014 0.000 0.859 375 S HN 0.594 nan 8.310 nan 0.000 0.514 376 P HA 0.109 nan 4.420 nan 0.000 0.249 376 P C -0.267 177.060 177.300 0.045 0.000 1.229 376 P CA 0.533 63.527 63.100 -0.176 0.000 0.788 376 P CB 0.032 31.548 31.700 -0.307 0.000 1.072 377 F N 1.499 121.530 119.950 0.135 0.000 2.508 377 F HA 0.229 4.758 4.527 0.003 0.000 0.329 377 F C 0.742 176.605 175.800 0.106 0.000 1.198 377 F CA -0.865 57.204 58.000 0.114 0.000 1.268 377 F CB 0.360 39.412 39.000 0.087 0.000 1.584 377 F HN -0.083 nan 8.300 nan 0.000 0.570 378 S N -0.394 115.476 115.700 0.283 0.000 2.548 378 S HA 0.503 4.978 4.470 0.007 0.000 0.286 378 S C 0.608 175.304 174.600 0.161 0.000 1.098 378 S CA -0.895 57.415 58.200 0.184 0.000 0.930 378 S CB 1.787 65.062 63.200 0.126 0.000 1.070 378 S HN 0.405 nan 8.310 nan 0.000 0.480 379 L N 1.572 122.875 121.223 0.133 0.000 2.043 379 L HA -0.155 4.189 4.340 0.007 0.000 0.212 379 L C 2.707 179.587 176.870 0.016 0.000 1.075 379 L CA 1.795 56.698 54.840 0.105 0.000 0.752 379 L CB -0.862 41.272 42.059 0.125 0.000 0.891 379 L HN 0.801 nan 8.230 nan 0.000 0.432 380 S N -0.224 115.477 115.700 0.002 0.000 2.368 380 S HA -0.182 4.292 4.470 0.007 0.000 0.224 380 S C 1.731 176.242 174.600 -0.149 0.000 1.029 380 S CA 1.621 59.721 58.200 -0.167 0.000 0.988 380 S CB -0.458 62.730 63.200 -0.020 0.000 0.838 380 S HN 0.460 nan 8.310 nan 0.000 0.462 381 N N 1.501 120.191 118.700 -0.015 0.000 2.270 381 N HA 0.066 4.810 4.740 0.007 0.000 0.181 381 N C 1.441 176.975 175.510 0.039 0.000 1.016 381 N CA 0.916 53.970 53.050 0.007 0.000 0.870 381 N CB -0.347 38.175 38.487 0.059 0.000 0.979 381 N HN 0.393 nan 8.380 nan 0.000 0.431 382 I N 0.113 120.762 120.570 0.131 0.000 2.252 382 I HA -0.182 3.993 4.170 0.007 0.000 0.245 382 I C 2.226 178.388 176.117 0.075 0.000 1.102 382 I CA 1.031 62.461 61.300 0.215 0.000 1.385 382 I CB -0.335 37.810 38.000 0.243 0.000 1.064 382 I HN 0.196 nan 8.210 nan 0.000 0.414 383 A N -0.353 122.430 122.820 -0.062 0.000 1.933 383 A HA -0.232 4.092 4.320 0.007 0.000 0.218 383 A C 2.467 180.003 177.584 -0.080 0.000 1.175 383 A CA 2.190 54.154 52.037 -0.122 0.000 0.628 383 A CB -0.710 18.029 19.000 -0.435 0.000 0.814 383 A HN 0.420 nan 8.150 nan 0.000 0.444 384 S N -0.653 114.977 115.700 -0.117 0.000 2.345 384 S HA -0.116 4.358 4.470 0.007 0.000 0.220 384 S C 1.937 176.501 174.600 -0.060 0.000 1.031 384 S CA 1.602 59.753 58.200 -0.081 0.000 0.996 384 S CB -0.574 62.571 63.200 -0.093 0.000 0.882 384 S HN 0.286 nan 8.310 nan 0.000 0.445 385 V N 2.469 122.322 119.914 -0.102 0.000 2.287 385 V HA -0.220 3.904 4.120 0.007 0.000 0.248 385 V C 2.591 178.664 176.094 -0.033 0.000 1.053 385 V CA 2.332 64.541 62.300 -0.153 0.000 1.027 385 V CB -0.710 30.851 31.823 -0.436 0.000 0.646 385 V HN 0.534 nan 8.190 nan 0.000 0.447 386 M N -0.608 119.021 119.600 0.048 0.000 2.144 386 M HA -0.187 4.297 4.480 0.007 0.000 0.260 386 M C 1.124 177.463 176.300 0.065 0.000 1.067 386 M CA 1.734 57.090 55.300 0.092 0.000 1.095 386 M CB -0.622 32.055 32.600 0.129 0.000 1.365 386 M HN 0.464 nan 8.290 nan 0.000 0.406 387 D N -0.059 120.379 120.400 0.064 0.000 2.740 387 D HA -0.149 4.495 4.640 0.007 0.000 0.231 387 D C 0.482 176.813 176.300 0.052 0.000 1.194 387 D CA 0.173 54.211 54.000 0.063 0.000 0.673 387 D CB -0.598 40.215 40.800 0.023 0.000 0.995 387 D HN 0.099 nan 8.370 nan 0.000 0.411 388 V N 1.210 121.153 119.914 0.047 0.000 2.332 388 V HA -0.183 3.941 4.120 0.007 0.000 0.248 388 V C 2.654 178.705 176.094 -0.071 0.000 1.055 388 V CA 2.403 64.647 62.300 -0.093 0.000 1.038 388 V CB -0.697 30.847 31.823 -0.464 0.000 0.651 388 V HN 0.621 nan 8.190 nan 0.000 0.450 389 G N -0.075 108.723 108.800 -0.003 0.000 2.421 389 G HA2 -0.167 3.797 3.960 0.007 0.000 0.216 389 G HA3 -0.167 3.797 3.960 0.007 0.000 0.216 389 G C 1.656 176.576 174.900 0.034 0.000 1.171 389 G CA 0.912 46.040 45.100 0.046 0.000 0.775 389 G HN 0.587 nan 8.290 nan 0.000 0.543 390 G N 0.481 109.302 108.800 0.034 0.000 2.442 390 G HA2 -0.182 3.782 3.960 0.007 0.000 0.219 390 G HA3 -0.182 3.782 3.960 0.007 0.000 0.219 390 G C 1.855 176.751 174.900 -0.008 0.000 1.141 390 G CA 1.241 46.347 45.100 0.011 0.000 0.763 390 G HN 0.492 nan 8.290 nan 0.000 0.554 391 K N -0.404 119.993 120.400 -0.005 0.000 2.137 391 K HA 0.240 4.564 4.320 0.007 0.000 0.202 391 K C 2.456 179.104 176.600 0.080 0.000 1.052 391 K CA 0.182 56.437 56.287 -0.053 0.000 0.961 391 K CB -0.196 32.200 32.500 -0.174 0.000 0.741 391 K HN 0.214 nan 8.250 nan 0.000 0.452 392 L N 1.214 122.534 121.223 0.162 0.000 2.127 392 L HA -0.204 4.140 4.340 0.007 0.000 0.211 392 L C 2.208 179.102 176.870 0.039 0.000 1.089 392 L CA 1.312 56.230 54.840 0.130 0.000 0.757 392 L CB -0.197 41.881 42.059 0.032 0.000 0.899 392 L HN 0.108 nan 8.230 nan 0.000 0.434 393 K N -0.368 120.037 120.400 0.009 0.000 2.366 393 K HA 0.046 4.370 4.320 0.007 0.000 0.198 393 K C 1.562 178.121 176.600 -0.068 0.000 1.044 393 K CA 0.692 56.964 56.287 -0.025 0.000 0.973 393 K CB 0.140 32.630 32.500 -0.016 0.000 0.767 393 K HN 0.242 nan 8.250 nan 0.000 0.475 394 A N 1.244 124.018 122.820 -0.076 0.000 2.370 394 A HA 0.105 4.429 4.320 0.007 0.000 0.238 394 A C 0.277 177.727 177.584 -0.224 0.000 1.289 394 A CA -0.159 51.796 52.037 -0.136 0.000 0.885 394 A CB -0.027 18.917 19.000 -0.094 0.000 0.961 394 A HN 0.105 nan 8.150 nan 0.000 0.499 395 R N 0.073 120.467 120.500 -0.176 0.000 2.649 395 R HA 0.408 4.752 4.340 0.007 0.000 0.270 395 R C -0.777 175.341 176.300 -0.303 0.000 1.105 395 R CA -0.111 55.900 56.100 -0.150 0.000 1.193 395 R CB 0.306 30.590 30.300 -0.027 0.000 1.120 395 R HN 0.405 nan 8.270 nan 0.000 0.561 396 H N 0.703 119.785 119.070 0.020 0.000 3.181 396 H HA 0.110 4.671 4.556 0.008 0.000 0.331 396 H C -0.886 174.505 175.328 0.104 0.000 0.988 396 H CA -0.411 55.678 56.048 0.068 0.000 1.449 396 H CB 1.402 31.217 29.762 0.088 0.000 1.749 396 H HN 0.549 nan 8.280 nan 0.000 0.501 397 E N 2.738 123.077 120.200 0.231 0.000 2.366 397 E HA 0.216 4.570 4.350 0.007 0.000 0.266 397 E C -0.818 176.037 176.600 0.425 0.000 1.051 397 E CA -0.191 56.344 56.400 0.225 0.000 0.884 397 E CB 1.138 30.920 29.700 0.137 0.000 1.006 397 E HN 0.499 nan 8.360 nan 0.000 0.417 398 Y N 0.063 120.458 120.300 0.158 0.000 2.485 398 Y HA 0.459 5.014 4.550 0.007 0.000 0.345 398 Y C 0.160 176.141 175.900 0.137 0.000 0.998 398 Y CA -1.406 56.811 58.100 0.197 0.000 1.059 398 Y CB 1.995 40.677 38.460 0.371 0.000 1.234 398 Y HN 0.586 nan 8.280 nan 0.000 0.461 399 A N 4.181 127.116 122.820 0.193 0.000 2.425 399 A HA 0.235 4.559 4.320 0.007 0.000 0.249 399 A C -1.935 175.748 177.584 0.164 0.000 1.084 399 A CA -1.303 50.814 52.037 0.133 0.000 0.781 399 A CB 0.090 19.136 19.000 0.076 0.000 1.019 399 A HN 0.629 nan 8.150 nan 0.000 0.490 400 P HA -0.226 nan 4.420 nan 0.000 0.218 400 P C 1.296 178.585 177.300 -0.019 0.000 1.152 400 P CA 1.448 64.544 63.100 -0.006 0.000 0.857 400 P CB 0.281 31.912 31.700 -0.116 0.000 0.787 401 E N -0.386 119.870 120.200 0.094 0.000 2.058 401 E HA -0.195 4.159 4.350 0.007 0.000 0.194 401 E C 1.933 178.588 176.600 0.092 0.000 0.997 401 E CA 1.303 57.780 56.400 0.129 0.000 0.801 401 E CB -0.441 29.345 29.700 0.143 0.000 0.746 401 E HN 0.247 nan 8.360 nan 0.000 0.450 402 K N -0.518 119.942 120.400 0.099 0.000 2.057 402 K HA -0.123 4.201 4.320 0.007 0.000 0.206 402 K C 2.198 178.947 176.600 0.248 0.000 1.050 402 K CA 0.842 57.183 56.287 0.089 0.000 0.935 402 K CB -0.335 32.088 32.500 -0.128 0.000 0.715 402 K HN 0.041 nan 8.250 nan 0.000 0.439 403 F N 1.671 121.720 119.950 0.165 0.000 2.045 403 F HA -0.348 4.184 4.527 0.007 0.000 0.297 403 F C 1.833 177.507 175.800 -0.209 0.000 1.114 403 F CA 1.765 59.667 58.000 -0.164 0.000 1.207 403 F CB -0.718 38.152 39.000 -0.217 0.000 0.964 403 F HN -0.222 nan 8.300 nan 0.000 0.486 404 V N 0.674 120.443 119.914 -0.243 0.000 2.255 404 V HA -0.353 3.771 4.120 0.007 0.000 0.247 404 V C 2.356 178.322 176.094 -0.213 0.000 1.051 404 V CA 2.448 64.555 62.300 -0.321 0.000 1.018 404 V CB -0.904 30.868 31.823 -0.085 0.000 0.641 404 V HN 0.416 nan 8.190 nan 0.000 0.445 405 E N -0.265 119.886 120.200 -0.081 0.000 2.086 405 E HA -0.251 4.103 4.350 0.007 0.000 0.200 405 E C 2.290 178.855 176.600 -0.058 0.000 1.012 405 E CA 2.037 58.413 56.400 -0.041 0.000 0.812 405 E CB -0.367 29.334 29.700 0.001 0.000 0.743 405 E HN 0.599 nan 8.360 nan 0.000 0.453 406 T N 0.922 115.436 114.554 -0.068 0.000 2.684 406 T HA -0.192 4.162 4.350 0.007 0.000 0.267 406 T C 1.789 176.397 174.700 -0.154 0.000 1.036 406 T CA 1.291 63.352 62.100 -0.065 0.000 1.148 406 T CB -0.103 68.733 68.868 -0.053 0.000 0.863 406 T HN 0.089 nan 8.240 nan 0.000 0.436 407 M N 1.039 120.434 119.600 -0.343 0.000 2.082 407 M HA -0.121 4.363 4.480 0.007 0.000 0.258 407 M C 2.146 178.395 176.300 -0.084 0.000 1.069 407 M CA 1.720 56.850 55.300 -0.284 0.000 1.102 407 M CB -1.033 31.280 32.600 -0.477 0.000 1.336 407 M HN 0.214 nan 8.290 nan 0.000 0.404 408 K N -0.026 120.339 120.400 -0.058 0.000 2.032 408 K HA -0.202 4.122 4.320 0.007 0.000 0.209 408 K C 1.947 178.650 176.600 0.172 0.000 1.048 408 K CA 1.271 57.598 56.287 0.066 0.000 0.927 408 K CB -0.500 32.031 32.500 0.052 0.000 0.712 408 K HN 0.122 nan 8.250 nan 0.000 0.441 409 L N 0.754 122.014 121.223 0.062 0.000 2.012 409 L HA -0.203 4.141 4.340 0.007 0.000 0.210 409 L C 1.969 178.882 176.870 0.072 0.000 1.073 409 L CA 1.862 56.725 54.840 0.038 0.000 0.748 409 L CB -0.410 41.645 42.059 -0.007 0.000 0.891 409 L HN 0.215 nan 8.230 nan 0.000 0.431 410 M N -0.785 118.841 119.600 0.044 0.000 2.213 410 M HA -0.183 4.301 4.480 0.007 0.000 0.263 410 M C 2.222 178.543 176.300 0.034 0.000 1.062 410 M CA 1.300 56.624 55.300 0.040 0.000 1.105 410 M CB -1.245 31.372 32.600 0.028 0.000 1.385 410 M HN 0.414 nan 8.290 nan 0.000 0.417 411 E N -0.599 119.620 120.200 0.032 0.000 2.118 411 E HA -0.234 4.120 4.350 0.007 0.000 0.195 411 E C 1.678 178.246 176.600 -0.055 0.000 0.992 411 E CA 1.325 57.704 56.400 -0.034 0.000 0.804 411 E CB -0.024 29.662 29.700 -0.024 0.000 0.741 411 E HN 0.595 nan 8.360 nan 0.000 0.458 412 H N -0.972 118.072 119.070 -0.043 0.000 2.529 412 H HA 0.096 4.656 4.556 0.007 0.000 0.277 412 H C 1.453 176.694 175.328 -0.144 0.000 0.999 412 H CA 0.818 56.819 56.048 -0.078 0.000 1.256 412 H CB 0.350 30.052 29.762 -0.101 0.000 1.402 412 H HN 0.013 nan 8.280 nan 0.000 0.566 413 R N -0.583 119.890 120.500 -0.046 0.000 2.335 413 R HA 0.031 4.375 4.340 0.007 0.000 0.210 413 R C -0.247 176.078 176.300 0.042 0.000 0.892 413 R CA -0.191 55.781 56.100 -0.213 0.000 1.048 413 R CB 0.146 30.186 30.300 -0.434 0.000 1.067 413 R HN 0.214 nan 8.270 nan 0.000 0.524 414 Y N 2.290 122.567 120.300 -0.038 0.000 2.605 414 Y HA 0.178 4.732 4.550 0.007 0.000 0.336 414 Y C 1.289 177.203 175.900 0.023 0.000 1.111 414 Y CA 0.864 58.956 58.100 -0.013 0.000 1.422 414 Y CB 0.282 38.684 38.460 -0.096 0.000 1.193 414 Y HN 0.498 nan 8.280 nan 0.000 0.526 415 G N 3.552 112.089 108.800 -0.439 0.000 2.168 415 G HA2 -0.240 3.724 3.960 0.007 0.000 0.263 415 G HA3 -0.240 3.724 3.960 0.007 0.000 0.263 415 G C 0.235 175.186 174.900 0.084 0.000 0.977 415 G CA 0.216 45.159 45.100 -0.262 0.000 0.659 415 G HN 1.179 nan 8.290 nan 0.000 0.533 416 A N -0.296 122.605 122.820 0.135 0.000 2.264 416 A HA 0.819 5.143 4.320 0.007 0.000 0.304 416 A C 0.489 178.252 177.584 0.300 0.000 1.100 416 A CA 0.484 52.633 52.037 0.188 0.000 0.839 416 A CB 0.747 19.788 19.000 0.069 0.000 1.121 416 A HN 1.095 nan 8.150 nan 0.000 0.496 417 K N -0.168 120.287 120.400 0.091 0.000 2.346 417 K HA 0.610 4.934 4.320 0.007 0.000 0.238 417 K C -0.490 176.154 176.600 0.073 0.000 1.039 417 K CA -0.507 55.712 56.287 -0.113 0.000 0.861 417 K CB 1.080 33.114 32.500 -0.775 0.000 1.278 417 K HN 0.697 nan 8.250 nan 0.000 0.460 418 E N 0.482 120.625 120.200 -0.094 0.000 2.240 418 E HA -0.209 4.145 4.350 0.007 0.000 0.194 418 E C -1.579 175.096 176.600 0.125 0.000 1.385 418 E CA 0.367 56.745 56.400 -0.037 0.000 0.686 418 E CB -1.254 28.430 29.700 -0.026 0.000 1.125 418 E HN 0.466 nan 8.360 nan 0.000 0.359 419 F N -2.189 117.758 119.950 -0.004 0.000 2.629 419 F HA 0.785 5.316 4.527 0.006 0.000 0.316 419 F C -0.559 175.257 175.800 0.026 0.000 1.081 419 F CA -1.328 56.679 58.000 0.011 0.000 0.954 419 F CB 1.257 40.267 39.000 0.016 0.000 1.337 419 F HN -0.220 nan 8.300 nan 0.000 0.474 420 V N 1.065 121.083 119.914 0.174 0.000 2.513 420 V HA 0.505 4.629 4.120 0.007 0.000 0.299 420 V C -0.022 176.202 176.094 0.217 0.000 1.035 420 V CA -0.598 61.761 62.300 0.099 0.000 0.889 420 V CB 1.875 33.737 31.823 0.065 0.000 0.988 420 V HN 1.029 nan 8.190 nan 0.000 0.440 421 T N 1.119 115.794 114.554 0.202 0.000 2.907 421 T HA 0.280 4.634 4.350 0.007 0.000 0.298 421 T C 0.293 175.092 174.700 0.166 0.000 1.017 421 T CA -0.272 61.973 62.100 0.241 0.000 1.118 421 T CB 1.247 70.265 68.868 0.250 0.000 0.948 421 T HN 0.749 nan 8.240 nan 0.000 0.531 422 S N 1.911 117.696 115.700 0.142 0.000 2.422 422 S HA 0.234 4.708 4.470 0.007 0.000 0.283 422 S C 0.857 175.510 174.600 0.088 0.000 1.163 422 S CA -0.752 57.506 58.200 0.097 0.000 1.054 422 S CB 0.202 63.446 63.200 0.074 0.000 0.967 422 S HN 0.790 nan 8.310 nan 0.000 0.499 423 K N 2.442 122.882 120.400 0.068 0.000 2.314 423 K HA 0.122 4.446 4.320 0.007 0.000 0.198 423 K C 0.234 176.841 176.600 0.013 0.000 1.045 423 K CA 0.176 56.484 56.287 0.035 0.000 0.988 423 K CB 0.087 32.591 32.500 0.007 0.000 0.783 423 K HN 0.569 nan 8.250 nan 0.000 0.484 424 E N 0.708 120.919 120.200 0.018 0.000 2.765 424 E HA -0.107 4.247 4.350 0.007 0.000 0.256 424 E C 1.197 177.802 176.600 0.008 0.000 0.935 424 E CA 1.230 57.635 56.400 0.008 0.000 0.954 424 E CB -0.005 29.701 29.700 0.010 0.000 0.908 424 E HN 0.498 nan 8.360 nan 0.000 0.500 425 G N 2.986 111.782 108.800 -0.008 0.000 2.270 425 G HA2 -0.349 3.615 3.960 0.007 0.000 0.268 425 G HA3 -0.349 3.615 3.960 0.007 0.000 0.268 425 G C 0.961 175.862 174.900 0.001 0.000 0.982 425 G CA 0.745 45.838 45.100 -0.011 0.000 0.628 425 G HN 0.541 nan 8.290 nan 0.000 0.544 426 I N -0.844 119.737 120.570 0.018 0.000 2.899 426 I HA 0.186 4.360 4.170 0.007 0.000 0.257 426 I C 2.451 178.556 176.117 -0.021 0.000 1.115 426 I CA 0.616 61.941 61.300 0.041 0.000 1.451 426 I CB -0.511 37.548 38.000 0.098 0.000 1.251 426 I HN 0.173 nan 8.210 nan 0.000 0.456 427 L N 2.303 123.484 121.223 -0.069 0.000 2.021 427 L HA -0.291 4.053 4.340 0.007 0.000 0.215 427 L C 2.236 179.032 176.870 -0.122 0.000 1.074 427 L CA 2.252 56.993 54.840 -0.165 0.000 0.760 427 L CB -0.925 40.970 42.059 -0.274 0.000 0.889 427 L HN 0.425 nan 8.230 nan 0.000 0.433 428 D N -0.755 119.590 120.400 -0.091 0.000 2.221 428 D HA -0.274 4.370 4.640 0.007 0.000 0.204 428 D C 2.097 178.344 176.300 -0.087 0.000 0.982 428 D CA 1.468 55.423 54.000 -0.075 0.000 0.857 428 D CB -0.547 40.215 40.800 -0.064 0.000 0.934 428 D HN 0.484 nan 8.370 nan 0.000 0.475 429 L N -0.075 121.072 121.223 -0.127 0.000 2.465 429 L HA 0.060 4.404 4.340 0.007 0.000 0.224 429 L C 0.974 177.857 176.870 0.020 0.000 1.145 429 L CA 0.302 55.014 54.840 -0.213 0.000 0.834 429 L CB -0.218 41.704 42.059 -0.228 0.000 0.944 429 L HN -0.031 nan 8.230 nan 0.000 0.451 430 L N -0.369 120.874 121.223 0.033 0.000 2.334 430 L HA 0.529 4.873 4.340 0.007 0.000 0.275 430 L C 0.584 177.501 176.870 0.078 0.000 1.036 430 L CA -0.790 54.102 54.840 0.087 0.000 0.807 430 L CB 1.259 43.366 42.059 0.080 0.000 1.231 430 L HN -0.130 nan 8.230 nan 0.000 0.438 431 A N 3.238 126.119 122.820 0.102 0.000 2.561 431 A HA 0.294 4.618 4.320 0.007 0.000 0.234 431 A C -2.218 175.395 177.584 0.048 0.000 1.055 431 A CA -0.732 51.350 52.037 0.075 0.000 0.756 431 A CB -0.791 18.259 19.000 0.082 0.000 0.986 431 A HN 0.459 nan 8.150 nan 0.000 0.505 432 P HA 0.230 nan 4.420 nan 0.000 0.262 432 P C 1.032 178.329 177.300 -0.004 0.000 1.182 432 P CA 1.878 64.981 63.100 0.006 0.000 0.761 432 P CB 0.516 32.218 31.700 0.004 0.000 0.795 433 G N 1.486 110.265 108.800 -0.035 0.000 2.175 433 G HA2 -0.215 3.749 3.960 0.007 0.000 0.244 433 G HA3 -0.215 3.749 3.960 0.007 0.000 0.244 433 G C 0.320 175.133 174.900 -0.145 0.000 0.982 433 G CA 0.009 45.054 45.100 -0.092 0.000 0.641 433 G HN 0.594 nan 8.290 nan 0.000 0.527 434 T N 0.994 115.521 114.554 -0.045 0.000 2.930 434 T HA 0.425 4.779 4.350 0.007 0.000 0.306 434 T C 0.033 174.735 174.700 0.003 0.000 1.045 434 T CA 0.336 62.442 62.100 0.010 0.000 1.134 434 T CB 0.753 69.686 68.868 0.108 0.000 0.961 434 T HN 0.207 nan 8.240 nan 0.000 0.545 435 Y N 2.449 122.823 120.300 0.122 0.000 2.313 435 Y HA 0.445 4.999 4.550 0.006 0.000 0.332 435 Y C 0.159 176.254 175.900 0.325 0.000 1.071 435 Y CA -0.661 57.555 58.100 0.193 0.000 1.169 435 Y CB 0.590 39.154 38.460 0.174 0.000 1.192 435 Y HN 0.647 nan 8.280 nan 0.000 0.487 436 Y N 1.232 121.742 120.300 0.350 0.000 2.492 436 Y HA 0.574 5.128 4.550 0.006 0.000 0.346 436 Y C -1.338 174.762 175.900 0.332 0.000 0.997 436 Y CA -2.003 56.280 58.100 0.306 0.000 1.025 436 Y CB 0.776 39.342 38.460 0.177 0.000 1.263 436 Y HN 0.450 nan 8.280 nan 0.000 0.454 437 L N 5.017 126.412 121.223 0.287 0.000 2.530 437 L HA 0.217 4.561 4.340 0.007 0.000 0.273 437 L C 0.566 177.434 176.870 -0.002 0.000 1.141 437 L CA 0.405 55.172 54.840 -0.123 0.000 0.905 437 L CB 0.337 42.367 42.059 -0.047 0.000 1.202 437 L HN 0.860 nan 8.230 nan 0.000 0.473 438 K N 4.129 124.437 120.400 -0.152 0.000 2.044 438 K HA 0.042 4.366 4.320 0.007 0.000 0.204 438 K C 0.026 176.618 176.600 -0.013 0.000 1.045 438 K CA 1.142 57.426 56.287 -0.005 0.000 0.951 438 K CB 0.161 32.634 32.500 -0.044 0.000 0.738 438 K HN 0.836 nan 8.250 nan 0.000 0.443 439 E N -0.481 119.668 120.200 -0.085 0.000 2.416 439 E HA 0.308 4.662 4.350 0.007 0.000 0.280 439 E C -1.529 174.928 176.600 -0.238 0.000 1.055 439 E CA -0.838 55.465 56.400 -0.162 0.000 0.825 439 E CB 1.748 31.405 29.700 -0.071 0.000 1.312 439 E HN -0.205 nan 8.360 nan 0.000 0.452 440 V N 2.483 122.066 119.914 -0.551 0.000 2.378 440 V HA 0.258 4.382 4.120 0.007 0.000 0.288 440 V C -0.370 175.565 176.094 -0.266 0.000 1.016 440 V CA -0.631 61.395 62.300 -0.457 0.000 0.840 440 V CB 0.895 32.307 31.823 -0.684 0.000 0.994 440 V HN 0.818 nan 8.190 nan 0.000 0.431 441 D N 3.454 123.835 120.400 -0.031 0.000 2.414 441 D HA 0.111 4.755 4.640 0.007 0.000 0.251 441 D C 1.309 177.562 176.300 -0.078 0.000 1.252 441 D CA 0.026 54.035 54.000 0.016 0.000 0.999 441 D CB 0.733 41.645 40.800 0.187 0.000 1.093 441 D HN 0.438 nan 8.370 nan 0.000 0.515 442 S N -1.246 114.417 115.700 -0.062 0.000 2.555 442 S HA -0.018 4.456 4.470 0.007 0.000 0.230 442 S C 1.438 175.956 174.600 -0.136 0.000 0.978 442 S CA 0.028 58.154 58.200 -0.123 0.000 0.934 442 S CB -0.546 62.618 63.200 -0.060 0.000 0.766 442 S HN 0.487 nan 8.310 nan 0.000 0.533 443 L N 0.136 121.342 121.223 -0.029 0.000 2.818 443 L HA 0.364 4.708 4.340 0.007 0.000 0.243 443 L C -0.264 176.766 176.870 0.268 0.000 1.185 443 L CA -0.393 54.508 54.840 0.100 0.000 0.988 443 L CB -0.527 41.592 42.059 0.100 0.000 1.292 443 L HN 0.182 nan 8.230 nan 0.000 0.519 444 Y N -1.897 118.402 120.300 -0.002 0.000 4.851 444 Y HA -0.324 4.230 4.550 0.007 0.000 0.235 444 Y C 0.953 176.816 175.900 -0.062 0.000 0.998 444 Y CA -0.012 58.075 58.100 -0.022 0.000 1.980 444 Y CB -2.153 36.303 38.460 -0.006 0.000 1.561 444 Y HN 0.264 nan 8.280 nan 0.000 0.585 445 R N 1.286 121.806 120.500 0.032 0.000 2.537 445 R HA 0.416 4.760 4.340 0.007 0.000 0.280 445 R C 0.279 176.311 176.300 -0.447 0.000 1.058 445 R CA -0.113 55.877 56.100 -0.182 0.000 1.057 445 R CB 0.433 30.608 30.300 -0.208 0.000 0.973 445 R HN 0.191 nan 8.270 nan 0.000 0.438 446 R N 2.182 122.407 120.500 -0.459 0.000 2.474 446 R HA 0.427 4.771 4.340 0.007 0.000 0.295 446 R C -0.878 174.988 176.300 -0.724 0.000 0.980 446 R CA -0.473 55.372 56.100 -0.426 0.000 0.934 446 R CB 1.178 31.489 30.300 0.018 0.000 1.101 446 R HN 0.412 nan 8.270 nan 0.000 0.469 447 F N 1.829 121.650 119.950 -0.214 0.000 2.562 447 F HA 0.372 4.903 4.527 0.007 0.000 0.319 447 F C -0.813 174.764 175.800 -0.372 0.000 1.154 447 F CA -0.819 57.095 58.000 -0.144 0.000 0.931 447 F CB 1.335 40.273 39.000 -0.104 0.000 1.198 447 F HN 0.340 nan 8.300 nan 0.000 0.444 448 Y N 1.022 121.419 120.300 0.162 0.000 2.429 448 Y HA 0.699 5.254 4.550 0.007 0.000 0.342 448 Y C 0.574 176.397 175.900 -0.129 0.000 1.004 448 Y CA -1.091 57.028 58.100 0.032 0.000 1.075 448 Y CB 2.169 40.748 38.460 0.200 0.000 1.214 448 Y HN 0.680 nan 8.280 nan 0.000 0.455 449 G N 1.894 110.445 108.800 -0.416 0.000 2.509 449 G HA2 0.595 4.559 3.960 0.007 0.000 0.328 449 G HA3 0.595 4.559 3.960 0.007 0.000 0.328 449 G C -1.461 173.200 174.900 -0.398 0.000 1.194 449 G CA -0.801 43.921 45.100 -0.629 0.000 0.967 449 G HN 0.537 nan 8.290 nan 0.000 0.488 450 K N -0.465 119.829 120.400 -0.176 0.000 2.313 450 K HA 0.603 4.927 4.320 0.007 0.000 0.235 450 K C -0.037 176.599 176.600 0.060 0.000 1.035 450 K CA -0.509 55.629 56.287 -0.249 0.000 0.868 450 K CB 1.375 33.570 32.500 -0.508 0.000 1.232 450 K HN 0.563 nan 8.250 nan 0.000 0.459 451 K N 0.000 120.367 120.400 -0.056 0.000 2.780 451 K HA 0.000 4.324 4.320 0.007 0.000 0.191 451 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 451 K CB 0.000 32.503 32.500 0.006 0.000 1.064 451 K HN 0.000 nan 8.250 nan 0.000 0.543