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 3int_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSKKILIVGA GFSGAVIGRQ LAEKGHQVHI IDQRDHIGGN SYDARDSETN DATA SEQUENCE VMVHVYGPHI FHTDNETVWN YINKHAEMMP YVNRVKATVN GQVFSLPINL DATA SEQUENCE HTINQFFSKT CSPDEARALI AEKGDSTIAD PQTFEEQALR FIGKELYEAF DATA SEQUENCE FKGYTIKQWG MQPSELPASI LKRLPVRFNY DDNYFNHKFQ GMPKCGYTQM DATA SEQUENCE IKSILNHENI KVDLQREFIV DERTHYDHVF YSGPLDAFYG YQYGRLGYRT DATA SEQUENCE LDFKKFIYQG DYQGCAVMNY CSVDVPYTRI TEHKYFSPWE QHDGSVCYKE DATA SEQUENCE YSRACEENDI PYYPIRQMGE MALLEKYLSL AENETNITFV GRLGTYRYLD DATA SEQUENCE MDVTIAEALK TAEVYLNSLT DNQPMPVFTV SVG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.623 176.600 0.038 0.000 0.988 2 K CA 0.000 56.301 56.287 0.024 0.000 0.838 2 K CB 0.000 32.524 32.500 0.040 0.000 1.064 3 S N 2.043 117.743 115.700 -0.000 0.000 2.537 3 S HA 0.144 4.657 4.470 0.072 0.000 0.286 3 S C -0.129 174.603 174.600 0.219 0.000 1.299 3 S CA -0.105 58.103 58.200 0.013 0.000 1.067 3 S CB 0.331 63.528 63.200 -0.005 0.000 0.864 3 S HN 0.369 nan 8.310 nan 0.000 0.494 4 K N 2.676 123.390 120.400 0.524 0.000 2.156 4 K HA 0.359 4.722 4.320 0.072 0.000 0.254 4 K C -0.546 176.254 176.600 0.333 0.000 0.950 4 K CA -0.777 55.752 56.287 0.403 0.000 0.849 4 K CB 1.505 34.234 32.500 0.382 0.000 1.100 4 K HN 0.626 nan 8.250 nan 0.000 0.434 5 K N 2.242 122.810 120.400 0.279 0.000 2.276 5 K HA 0.351 4.715 4.320 0.072 0.000 0.285 5 K C -0.342 176.540 176.600 0.471 0.000 1.062 5 K CA -0.174 56.309 56.287 0.328 0.000 0.918 5 K CB 0.559 33.177 32.500 0.197 0.000 1.055 5 K HN 0.332 nan 8.250 nan 0.000 0.477 6 I N 4.731 125.571 120.570 0.450 0.000 2.468 6 I HA 0.193 4.406 4.170 0.072 0.000 0.285 6 I C -1.018 175.103 176.117 0.007 0.000 1.039 6 I CA -0.946 60.499 61.300 0.242 0.000 1.074 6 I CB 1.396 39.512 38.000 0.194 0.000 1.228 6 I HN 0.437 nan 8.210 nan 0.000 0.436 7 L N 7.757 128.743 121.223 -0.395 0.000 2.275 7 L HA 0.549 4.932 4.340 0.072 0.000 0.288 7 L C -0.569 176.169 176.870 -0.220 0.000 1.046 7 L CA 0.063 54.559 54.840 -0.574 0.000 0.805 7 L CB 0.731 42.151 42.059 -1.065 0.000 1.193 7 L HN 0.299 nan 8.230 nan 0.000 0.426 8 I N 6.400 126.866 120.570 -0.173 0.000 2.389 8 I HA 0.264 4.477 4.170 0.072 0.000 0.288 8 I C -0.660 175.353 176.117 -0.174 0.000 0.999 8 I CA -0.744 60.495 61.300 -0.102 0.000 1.129 8 I CB 1.849 39.799 38.000 -0.083 0.000 1.288 8 I HN 0.213 nan 8.210 nan 0.000 0.444 9 V N 5.694 125.484 119.914 -0.208 0.000 2.353 9 V HA 0.713 4.877 4.120 0.072 0.000 0.264 9 V C 0.595 176.492 176.094 -0.329 0.000 1.049 9 V CA -0.059 62.060 62.300 -0.301 0.000 0.896 9 V CB 0.407 31.925 31.823 -0.507 0.000 1.025 9 V HN 1.089 nan 8.190 nan 0.000 0.475 10 G N 4.187 112.839 108.800 -0.247 0.000 2.640 10 G HA2 0.342 4.346 3.960 0.072 0.000 0.686 10 G HA3 0.342 4.346 3.960 0.072 0.000 0.686 10 G C -0.231 174.566 174.900 -0.172 0.000 1.229 10 G CA -0.225 44.743 45.100 -0.221 0.000 0.796 10 G HN 1.395 nan 8.290 nan 0.000 0.654 11 A N 0.747 123.471 122.820 -0.160 0.000 2.631 11 A HA 0.795 5.159 4.320 0.072 0.000 0.294 11 A C 1.270 178.758 177.584 -0.160 0.000 1.156 11 A CA 1.188 53.142 52.037 -0.139 0.000 0.963 11 A CB -0.133 18.800 19.000 -0.113 0.000 1.202 11 A HN 2.177 nan 8.150 nan 0.000 0.523 12 G N -1.295 107.402 108.800 -0.172 0.000 2.508 12 G HA2 0.409 4.412 3.960 0.072 0.000 0.278 12 G HA3 0.409 4.412 3.960 0.072 0.000 0.278 12 G C 0.602 175.377 174.900 -0.209 0.000 1.389 12 G CA -0.506 44.462 45.100 -0.221 0.000 1.050 12 G HN 0.166 nan 8.290 nan 0.000 0.522 13 F N -0.108 119.814 119.950 -0.046 0.000 2.154 13 F HA -0.171 4.399 4.527 0.071 0.000 0.301 13 F C 3.193 178.956 175.800 -0.061 0.000 1.087 13 F CA 1.808 59.788 58.000 -0.032 0.000 1.274 13 F CB -0.106 38.891 39.000 -0.004 0.000 1.009 13 F HN 0.250 nan 8.300 nan 0.000 0.485 14 S N -0.049 115.708 115.700 0.095 0.000 2.348 14 S HA -0.152 4.361 4.470 0.072 0.000 0.221 14 S C 2.459 177.027 174.600 -0.053 0.000 1.033 14 S CA 1.262 59.469 58.200 0.013 0.000 1.010 14 S CB -1.160 62.035 63.200 -0.008 0.000 0.891 14 S HN 0.516 nan 8.310 nan 0.000 0.442 15 G N 1.508 110.261 108.800 -0.079 0.000 2.480 15 G HA2 -0.141 3.862 3.960 0.072 0.000 0.216 15 G HA3 -0.141 3.862 3.960 0.072 0.000 0.216 15 G C 1.624 176.463 174.900 -0.102 0.000 1.200 15 G CA 1.146 46.180 45.100 -0.111 0.000 0.782 15 G HN 0.591 nan 8.290 nan 0.000 0.554 16 A N -0.192 122.579 122.820 -0.081 0.000 1.892 16 A HA -0.002 4.361 4.320 0.072 0.000 0.218 16 A C 2.653 180.217 177.584 -0.033 0.000 1.188 16 A CA 2.333 54.331 52.037 -0.065 0.000 0.631 16 A CB -0.787 18.162 19.000 -0.085 0.000 0.822 16 A HN 0.322 nan 8.150 nan 0.000 0.447 17 V N -0.053 119.862 119.914 0.001 0.000 2.283 17 V HA -0.214 3.949 4.120 0.072 0.000 0.243 17 V C 2.431 178.470 176.094 -0.091 0.000 1.039 17 V CA 1.805 64.106 62.300 0.003 0.000 1.016 17 V CB -0.716 31.102 31.823 -0.008 0.000 0.650 17 V HN 0.561 nan 8.190 nan 0.000 0.449 18 I N 1.065 121.536 120.570 -0.166 0.000 2.151 18 I HA -0.247 3.967 4.170 0.072 0.000 0.243 18 I C 2.499 178.461 176.117 -0.259 0.000 1.080 18 I CA 2.012 63.133 61.300 -0.299 0.000 1.339 18 I CB -0.836 36.863 38.000 -0.501 0.000 1.039 18 I HN 0.442 nan 8.210 nan 0.000 0.409 19 G N -0.020 108.664 108.800 -0.193 0.000 2.484 19 G HA2 -0.236 3.767 3.960 0.072 0.000 0.218 19 G HA3 -0.236 3.767 3.960 0.072 0.000 0.218 19 G C 1.697 176.539 174.900 -0.097 0.000 1.130 19 G CA 0.432 45.449 45.100 -0.138 0.000 0.784 19 G HN 0.210 nan 8.290 nan 0.000 0.543 20 R N 0.070 120.524 120.500 -0.076 0.000 2.075 20 R HA 0.072 4.455 4.340 0.072 0.000 0.226 20 R C 2.461 178.717 176.300 -0.074 0.000 1.114 20 R CA 0.938 56.998 56.100 -0.067 0.000 0.972 20 R CB -0.430 29.883 30.300 0.022 0.000 0.869 20 R HN 0.151 nan 8.270 nan 0.000 0.437 21 Q N 0.296 120.074 119.800 -0.036 0.000 2.226 21 Q HA -0.079 4.305 4.340 0.072 0.000 0.204 21 Q C 1.870 177.865 176.000 -0.008 0.000 0.975 21 Q CA 1.192 56.986 55.803 -0.014 0.000 0.866 21 Q CB 0.023 28.740 28.738 -0.035 0.000 0.915 21 Q HN 0.425 nan 8.270 nan 0.000 0.440 22 L N -0.995 120.211 121.223 -0.027 0.000 2.354 22 L HA 0.126 4.510 4.340 0.072 0.000 0.212 22 L C 2.105 179.039 176.870 0.108 0.000 1.091 22 L CA 0.580 55.472 54.840 0.088 0.000 0.828 22 L CB -0.386 41.693 42.059 0.034 0.000 0.973 22 L HN 0.014 nan 8.230 nan 0.000 0.461 23 A N -0.160 122.601 122.820 -0.100 0.000 2.119 23 A HA -0.132 4.231 4.320 0.072 0.000 0.217 23 A C 2.033 179.374 177.584 -0.405 0.000 1.153 23 A CA 0.977 52.849 52.037 -0.274 0.000 0.692 23 A CB -0.229 18.451 19.000 -0.533 0.000 0.799 23 A HN 0.368 nan 8.150 nan 0.000 0.458 24 E N -0.580 119.464 120.200 -0.260 0.000 2.371 24 E HA -0.025 4.369 4.350 0.072 0.000 0.194 24 E C 0.618 177.244 176.600 0.044 0.000 1.012 24 E CA 0.403 56.779 56.400 -0.040 0.000 0.860 24 E CB 0.188 29.894 29.700 0.011 0.000 0.811 24 E HN 0.197 nan 8.360 nan 0.000 0.502 25 K N -0.577 119.852 120.400 0.048 0.000 2.514 25 K HA 0.176 4.539 4.320 0.072 0.000 0.207 25 K C 0.608 177.108 176.600 -0.167 0.000 1.035 25 K CA 0.388 56.692 56.287 0.029 0.000 1.113 25 K CB 1.292 33.882 32.500 0.150 0.000 0.846 25 K HN 0.219 nan 8.250 nan 0.000 0.491 26 G N 0.979 109.709 108.800 -0.117 0.000 2.213 26 G HA2 -0.217 3.786 3.960 0.072 0.000 0.236 26 G HA3 -0.217 3.786 3.960 0.072 0.000 0.236 26 G C 0.121 174.922 174.900 -0.165 0.000 0.991 26 G CA -0.208 44.790 45.100 -0.171 0.000 0.629 26 G HN 0.429 nan 8.290 nan 0.000 0.517 27 H N 0.767 119.881 119.070 0.073 0.000 2.615 27 H HA 0.368 4.968 4.556 0.073 0.000 0.363 27 H C 0.439 175.829 175.328 0.103 0.000 1.148 27 H CA 0.311 56.419 56.048 0.100 0.000 1.401 27 H CB 0.555 30.397 29.762 0.133 0.000 1.461 27 H HN 0.349 nan 8.280 nan 0.000 0.588 28 Q N 1.767 121.719 119.800 0.252 0.000 2.490 28 Q HA 0.252 4.636 4.340 0.072 0.000 0.226 28 Q C -0.656 175.479 176.000 0.225 0.000 1.132 28 Q CA -0.439 55.481 55.803 0.195 0.000 0.928 28 Q CB 0.687 29.522 28.738 0.162 0.000 1.299 28 Q HN 0.267 nan 8.270 nan 0.000 0.528 29 V N 2.900 122.927 119.914 0.188 0.000 2.406 29 V HA 0.122 4.285 4.120 0.072 0.000 0.272 29 V C -0.112 176.109 176.094 0.211 0.000 1.043 29 V CA -0.466 61.937 62.300 0.171 0.000 0.915 29 V CB 0.743 32.623 31.823 0.094 0.000 0.988 29 V HN 0.669 nan 8.190 nan 0.000 0.466 30 H N 5.908 125.030 119.070 0.086 0.000 2.551 30 H HA 0.565 5.165 4.556 0.073 0.000 0.321 30 H C -1.104 174.220 175.328 -0.006 0.000 1.028 30 H CA -0.872 55.217 56.048 0.069 0.000 1.215 30 H CB 1.170 31.028 29.762 0.160 0.000 1.414 30 H HN 0.561 nan 8.280 nan 0.000 0.480 31 I N 8.107 128.638 120.570 -0.065 0.000 2.355 31 I HA 0.206 4.420 4.170 0.072 0.000 0.288 31 I C -0.014 175.980 176.117 -0.206 0.000 0.999 31 I CA -0.683 60.527 61.300 -0.150 0.000 1.163 31 I CB 1.309 39.267 38.000 -0.070 0.000 1.316 31 I HN 0.480 nan 8.210 nan 0.000 0.454 32 I N 2.827 123.240 120.570 -0.262 0.000 2.562 32 I HA 0.674 4.887 4.170 0.072 0.000 0.301 32 I C -1.029 175.001 176.117 -0.146 0.000 1.003 32 I CA -0.423 60.759 61.300 -0.197 0.000 1.127 32 I CB 2.160 40.035 38.000 -0.208 0.000 1.304 32 I HN 0.407 nan 8.210 nan 0.000 0.446 33 D N 4.081 124.409 120.400 -0.120 0.000 2.934 33 D HA 0.094 4.778 4.640 0.072 0.000 0.230 33 D C 0.010 176.235 176.300 -0.125 0.000 1.204 33 D CA -0.371 53.547 54.000 -0.137 0.000 0.873 33 D CB 2.456 43.164 40.800 -0.152 0.000 1.645 33 D HN 0.891 nan 8.370 nan 0.000 0.502 34 Q N 2.311 122.034 119.800 -0.127 0.000 2.435 34 Q HA 0.058 4.441 4.340 0.072 0.000 0.207 34 Q C -0.030 175.884 176.000 -0.144 0.000 0.956 34 Q CA 0.381 56.121 55.803 -0.106 0.000 0.917 34 Q CB 0.567 29.260 28.738 -0.075 0.000 0.997 34 Q HN 0.214 nan 8.270 nan 0.000 0.497 35 R N 1.550 121.919 120.500 -0.218 0.000 2.549 35 R HA 0.080 4.464 4.340 0.072 0.000 0.267 35 R C -0.016 176.082 176.300 -0.336 0.000 1.045 35 R CA 0.037 55.945 56.100 -0.321 0.000 1.115 35 R CB 0.582 30.576 30.300 -0.509 0.000 1.121 35 R HN 0.235 nan 8.270 nan 0.000 0.543 36 D N 0.346 120.529 120.400 -0.363 0.000 2.352 36 D HA -0.010 4.674 4.640 0.072 0.000 0.236 36 D C -0.387 175.803 176.300 -0.183 0.000 1.148 36 D CA 0.133 54.004 54.000 -0.216 0.000 0.844 36 D CB -0.267 40.465 40.800 -0.115 0.000 0.933 36 D HN 0.588 nan 8.370 nan 0.000 0.507 37 H N -2.069 116.897 119.070 -0.174 0.000 2.981 37 H HA 0.517 5.116 4.556 0.072 0.000 0.327 37 H C -0.176 175.044 175.328 -0.180 0.000 1.342 37 H CA -1.366 54.566 56.048 -0.192 0.000 1.123 37 H CB 0.075 29.621 29.762 -0.361 0.000 1.851 37 H HN -0.051 nan 8.280 nan 0.000 0.531 38 I N -1.809 118.850 120.570 0.148 0.000 3.276 38 I HA 0.719 4.933 4.170 0.072 0.000 0.306 38 I C 1.317 177.529 176.117 0.159 0.000 1.060 38 I CA 0.005 61.352 61.300 0.079 0.000 1.133 38 I CB 0.764 38.782 38.000 0.030 0.000 1.473 38 I HN 1.153 nan 8.210 nan 0.000 0.649 39 G N 0.266 109.068 108.800 0.003 0.000 2.218 39 G HA2 0.094 4.097 3.960 0.072 0.000 0.216 39 G HA3 0.094 4.097 3.960 0.072 0.000 0.216 39 G C 0.915 175.747 174.900 -0.113 0.000 0.994 39 G CA -0.000 45.073 45.100 -0.045 0.000 0.637 39 G HN 2.078 nan 8.290 nan 0.000 0.505 40 G N 0.694 109.427 108.800 -0.112 0.000 2.581 40 G HA2 -0.320 3.683 3.960 0.072 0.000 0.291 40 G HA3 -0.320 3.683 3.960 0.072 0.000 0.291 40 G C 0.554 175.294 174.900 -0.267 0.000 1.277 40 G CA 0.932 45.910 45.100 -0.203 0.000 0.959 40 G HN 1.196 nan 8.290 nan 0.000 0.554 41 N N 0.688 119.195 118.700 -0.321 0.000 2.521 41 N HA 0.201 4.985 4.740 0.072 0.000 0.188 41 N C 2.020 177.400 175.510 -0.218 0.000 1.146 41 N CA 1.108 53.938 53.050 -0.367 0.000 0.893 41 N CB 0.207 38.574 38.487 -0.200 0.000 0.975 41 N HN 0.343 nan 8.380 nan 0.000 0.451 42 S N -0.683 114.845 115.700 -0.287 0.000 2.548 42 S HA 0.018 4.531 4.470 0.072 0.000 0.215 42 S C 0.159 174.643 174.600 -0.194 0.000 0.976 42 S CA -0.473 57.419 58.200 -0.512 0.000 0.908 42 S CB -0.190 62.825 63.200 -0.309 0.000 0.781 42 S HN 0.443 nan 8.310 nan 0.000 0.519 43 Y N 4.584 124.816 120.300 -0.114 0.000 2.881 43 Y HA 0.032 4.625 4.550 0.072 0.000 0.335 43 Y C -0.077 175.769 175.900 -0.091 0.000 1.263 43 Y CA -0.439 57.622 58.100 -0.065 0.000 1.572 43 Y CB -0.056 38.399 38.460 -0.008 0.000 1.237 43 Y HN 0.234 nan 8.280 nan 0.000 0.568 44 D N 4.030 123.974 120.400 -0.760 0.000 2.423 44 D HA 0.831 5.514 4.640 0.072 0.000 0.235 44 D C -1.423 174.255 176.300 -1.037 0.000 1.011 44 D CA -0.751 52.794 54.000 -0.758 0.000 0.963 44 D CB 1.760 42.211 40.800 -0.581 0.000 1.349 44 D HN 0.678 nan 8.370 nan 0.000 0.508 45 A N -0.087 122.346 122.820 -0.644 0.000 2.605 45 A HA 0.615 4.978 4.320 0.072 0.000 0.294 45 A C -1.067 176.377 177.584 -0.234 0.000 1.062 45 A CA -1.027 50.749 52.037 -0.435 0.000 0.682 45 A CB 1.319 20.119 19.000 -0.333 0.000 1.278 45 A HN 0.426 nan 8.150 nan 0.000 0.410 46 R N 0.861 121.271 120.500 -0.150 0.000 2.357 46 R HA 0.307 4.691 4.340 0.072 0.000 0.296 46 R C -0.894 175.357 176.300 -0.081 0.000 1.052 46 R CA -0.413 55.622 56.100 -0.109 0.000 0.988 46 R CB 1.081 31.337 30.300 -0.072 0.000 1.025 46 R HN 0.843 nan 8.270 nan 0.000 0.469 47 D N 0.771 121.117 120.400 -0.089 0.000 2.351 47 D HA 0.011 4.694 4.640 0.072 0.000 0.251 47 D C 0.571 176.840 176.300 -0.052 0.000 1.137 47 D CA 0.188 54.146 54.000 -0.070 0.000 0.879 47 D CB 1.148 41.893 40.800 -0.092 0.000 1.181 47 D HN 0.278 nan 8.370 nan 0.000 0.448 48 S N 2.814 118.494 115.700 -0.033 0.000 2.359 48 S HA -0.260 4.254 4.470 0.072 0.000 0.223 48 S C 1.586 176.175 174.600 -0.019 0.000 1.039 48 S CA 1.424 59.612 58.200 -0.020 0.000 1.042 48 S CB -0.278 62.915 63.200 -0.011 0.000 0.915 48 S HN 0.780 nan 8.310 nan 0.000 0.439 49 E N -0.040 120.145 120.200 -0.026 0.000 2.158 49 E HA -0.102 4.291 4.350 0.072 0.000 0.191 49 E C 1.789 178.377 176.600 -0.020 0.000 0.982 49 E CA 1.472 57.859 56.400 -0.022 0.000 0.823 49 E CB 0.052 29.736 29.700 -0.027 0.000 0.766 49 E HN 0.684 nan 8.360 nan 0.000 0.468 50 T N -2.951 111.579 114.554 -0.040 0.000 2.971 50 T HA 0.110 4.504 4.350 0.072 0.000 0.252 50 T C 0.831 175.505 174.700 -0.044 0.000 1.022 50 T CA 0.443 62.519 62.100 -0.040 0.000 0.980 50 T CB 0.074 68.888 68.868 -0.090 0.000 1.044 50 T HN 0.216 nan 8.240 nan 0.000 0.501 51 N N 0.064 118.727 118.700 -0.062 0.000 2.863 51 N HA -0.151 4.632 4.740 0.072 0.000 0.245 51 N C -0.519 174.830 175.510 -0.268 0.000 1.001 51 N CA 0.758 53.779 53.050 -0.048 0.000 0.901 51 N CB -1.956 36.604 38.487 0.122 0.000 1.124 51 N HN 0.450 nan 8.380 nan 0.000 0.582 52 V N 1.403 121.047 119.914 -0.449 0.000 2.572 52 V HA 0.118 4.281 4.120 0.072 0.000 0.291 52 V C 1.148 177.103 176.094 -0.231 0.000 1.039 52 V CA 0.014 61.996 62.300 -0.530 0.000 1.055 52 V CB 0.946 32.534 31.823 -0.392 0.000 0.969 52 V HN 0.328 nan 8.190 nan 0.000 0.482 53 M N 7.477 126.975 119.600 -0.170 0.000 2.364 53 M HA 0.221 4.744 4.480 0.072 0.000 0.342 53 M C -0.650 175.611 176.300 -0.065 0.000 1.601 53 M CA 0.722 55.948 55.300 -0.124 0.000 1.156 53 M CB 0.292 32.840 32.600 -0.087 0.000 1.912 53 M HN 0.387 nan 8.290 nan 0.000 0.460 54 V N 6.373 126.218 119.914 -0.116 0.000 2.427 54 V HA 0.263 4.427 4.120 0.072 0.000 0.286 54 V C -0.583 175.406 176.094 -0.174 0.000 1.034 54 V CA -0.699 61.614 62.300 0.021 0.000 0.893 54 V CB 1.230 33.012 31.823 -0.067 0.000 0.982 54 V HN 0.720 nan 8.190 nan 0.000 0.452 55 H N 3.181 122.383 119.070 0.220 0.000 2.846 55 H HA 0.267 4.867 4.556 0.072 0.000 0.278 55 H C 0.746 175.984 175.328 -0.150 0.000 1.117 55 H CA -0.291 55.760 56.048 0.005 0.000 1.406 55 H CB 1.227 30.941 29.762 -0.081 0.000 1.445 55 H HN 0.359 nan 8.280 nan 0.000 0.469 56 V N 2.837 122.613 119.914 -0.230 0.000 2.488 56 V HA -0.188 3.975 4.120 0.072 0.000 0.246 56 V C 0.427 176.053 176.094 -0.780 0.000 1.046 56 V CA 1.313 63.306 62.300 -0.511 0.000 1.053 56 V CB -0.342 31.233 31.823 -0.414 0.000 0.679 56 V HN 0.760 nan 8.190 nan 0.000 0.458 57 Y N 0.717 120.958 120.300 -0.097 0.000 2.811 57 Y HA 0.609 5.202 4.550 0.072 0.000 0.330 57 Y C 0.950 176.862 175.900 0.020 0.000 1.081 57 Y CA 0.053 58.182 58.100 0.048 0.000 1.408 57 Y CB 0.144 38.775 38.460 0.286 0.000 1.235 57 Y HN 0.224 nan 8.280 nan 0.000 0.529 58 G N 0.419 109.022 108.800 -0.329 0.000 2.770 58 G HA2 -0.110 3.893 3.960 0.072 0.000 0.686 58 G HA3 -0.110 3.893 3.960 0.072 0.000 0.686 58 G C -3.163 171.779 174.900 0.069 0.000 1.180 58 G CA -1.749 43.310 45.100 -0.068 0.000 0.767 58 G HN -0.044 nan 8.290 nan 0.000 0.646 59 P HA 0.221 nan 4.420 nan 0.000 0.264 59 P C -0.319 176.770 177.300 -0.352 0.000 1.183 59 P CA 0.496 63.289 63.100 -0.511 0.000 0.763 59 P CB 0.249 31.669 31.700 -0.467 0.000 0.807 60 H N 2.194 120.908 119.070 -0.592 0.000 2.860 60 H HA 0.476 5.075 4.556 0.072 0.000 0.312 60 H C -0.312 174.884 175.328 -0.220 0.000 0.995 60 H CA -0.261 55.595 56.048 -0.321 0.000 1.311 60 H CB 0.258 29.808 29.762 -0.352 0.000 1.478 60 H HN 0.250 nan 8.280 nan 0.000 0.508 61 I N 3.374 123.916 120.570 -0.047 0.000 2.378 61 I HA 0.165 4.378 4.170 0.072 0.000 0.291 61 I C -0.425 175.739 176.117 0.077 0.000 0.992 61 I CA -0.815 60.569 61.300 0.140 0.000 1.154 61 I CB 1.304 39.498 38.000 0.322 0.000 1.315 61 I HN 0.403 nan 8.210 nan 0.000 0.448 62 F N 6.786 126.828 119.950 0.153 0.000 2.467 62 F HA 0.306 4.878 4.527 0.074 0.000 0.362 62 F C 0.123 175.902 175.800 -0.035 0.000 1.090 62 F CA 0.334 58.353 58.000 0.032 0.000 1.202 62 F CB 0.183 39.350 39.000 0.278 0.000 1.113 62 F HN 0.525 nan 8.300 nan 0.000 0.541 63 H N 1.433 120.195 119.070 -0.515 0.000 3.029 63 H HA 0.620 5.218 4.556 0.071 0.000 0.358 63 H C -1.033 173.950 175.328 -0.574 0.000 1.129 63 H CA -1.092 54.686 56.048 -0.451 0.000 1.230 63 H CB 1.606 30.875 29.762 -0.821 0.000 1.827 63 H HN 0.491 nan 8.280 nan 0.000 0.530 64 T N 0.705 115.237 114.554 -0.037 0.000 2.830 64 T HA 0.187 4.580 4.350 0.072 0.000 0.322 64 T C -0.758 174.174 174.700 0.387 0.000 1.501 64 T CA -0.608 61.577 62.100 0.141 0.000 1.036 64 T CB 1.482 70.468 68.868 0.196 0.000 1.379 64 T HN 0.738 nan 8.240 nan 0.000 0.493 65 D N 1.488 122.123 120.400 0.391 0.000 2.349 65 D HA 0.085 4.768 4.640 0.072 0.000 0.214 65 D C 0.307 176.808 176.300 0.335 0.000 1.063 65 D CA 0.077 54.275 54.000 0.329 0.000 0.847 65 D CB 0.314 41.232 40.800 0.197 0.000 0.933 65 D HN 0.371 nan 8.370 nan 0.000 0.513 66 N N 1.812 120.676 118.700 0.273 0.000 2.482 66 N HA -0.039 4.744 4.740 0.072 0.000 0.242 66 N C 0.932 176.518 175.510 0.127 0.000 1.100 66 N CA 0.113 53.273 53.050 0.183 0.000 0.946 66 N CB 1.176 39.745 38.487 0.137 0.000 1.227 66 N HN 0.002 nan 8.380 nan 0.000 0.508 67 E N 1.908 122.170 120.200 0.104 0.000 2.160 67 E HA -0.152 4.241 4.350 0.072 0.000 0.195 67 E C 0.820 177.427 176.600 0.012 0.000 0.991 67 E CA 1.604 57.971 56.400 -0.054 0.000 0.810 67 E CB 0.334 30.083 29.700 0.081 0.000 0.742 67 E HN 0.609 nan 8.360 nan 0.000 0.466 68 T N -0.237 114.353 114.554 0.060 0.000 2.746 68 T HA -0.139 4.255 4.350 0.072 0.000 0.267 68 T C 1.916 176.668 174.700 0.085 0.000 1.039 68 T CA 1.282 63.420 62.100 0.064 0.000 1.142 68 T CB -0.301 68.598 68.868 0.052 0.000 0.866 68 T HN 0.016 nan 8.240 nan 0.000 0.444 69 V N 0.525 120.498 119.914 0.098 0.000 2.307 69 V HA -0.130 4.033 4.120 0.072 0.000 0.245 69 V C 2.098 178.301 176.094 0.180 0.000 1.045 69 V CA 1.304 63.685 62.300 0.134 0.000 1.024 69 V CB -0.698 31.216 31.823 0.152 0.000 0.651 69 V HN 0.659 nan 8.190 nan 0.000 0.449 70 W N 1.192 122.444 121.300 -0.080 0.000 2.318 70 W HA -0.261 4.441 4.660 0.071 0.000 0.313 70 W C 2.399 178.813 176.519 -0.174 0.000 1.221 70 W CA 2.117 59.337 57.345 -0.209 0.000 1.266 70 W CB -0.368 28.723 29.460 -0.617 0.000 1.150 70 W HN 0.355 nan 8.180 nan 0.000 0.496 71 N N 0.077 118.733 118.700 -0.074 0.000 2.036 71 N HA -0.277 4.507 4.740 0.072 0.000 0.195 71 N C 1.493 176.926 175.510 -0.128 0.000 1.037 71 N CA 2.107 55.082 53.050 -0.125 0.000 0.855 71 N CB -1.528 36.952 38.487 -0.012 0.000 1.033 71 N HN 0.328 nan 8.380 nan 0.000 0.423 72 Y N 1.767 121.991 120.300 -0.125 0.000 2.207 72 Y HA -0.155 4.439 4.550 0.073 0.000 0.287 72 Y C 2.127 177.989 175.900 -0.063 0.000 1.156 72 Y CA 1.549 59.614 58.100 -0.058 0.000 1.182 72 Y CB -0.188 38.274 38.460 0.003 0.000 0.979 72 Y HN 0.151 nan 8.280 nan 0.000 0.521 73 I N -2.830 117.690 120.570 -0.083 0.000 3.226 73 I HA -0.055 4.159 4.170 0.072 0.000 0.277 73 I C 1.813 177.701 176.117 -0.382 0.000 1.243 73 I CA 0.938 62.114 61.300 -0.207 0.000 1.459 73 I CB -0.511 37.265 38.000 -0.374 0.000 1.093 73 I HN 0.053 nan 8.210 nan 0.000 0.453 74 N N 2.195 120.590 118.700 -0.509 0.000 2.396 74 N HA -0.095 4.688 4.740 0.072 0.000 0.180 74 N C 1.564 176.849 175.510 -0.374 0.000 1.028 74 N CA 0.939 53.682 53.050 -0.512 0.000 0.893 74 N CB -0.018 38.106 38.487 -0.605 0.000 0.967 74 N HN 0.522 nan 8.380 nan 0.000 0.440 75 K N -0.276 119.890 120.400 -0.389 0.000 2.211 75 K HA -0.052 4.312 4.320 0.072 0.000 0.203 75 K C 0.892 177.114 176.600 -0.630 0.000 1.050 75 K CA 0.883 56.868 56.287 -0.503 0.000 0.945 75 K CB 0.085 32.201 32.500 -0.640 0.000 0.732 75 K HN 0.363 nan 8.250 nan 0.000 0.451 76 H N -1.809 117.079 119.070 -0.303 0.000 2.893 76 H HA 0.389 4.989 4.556 0.073 0.000 0.270 76 H C -0.125 175.081 175.328 -0.204 0.000 1.095 76 H CA 0.188 56.095 56.048 -0.234 0.000 1.186 76 H CB 1.175 30.802 29.762 -0.225 0.000 1.562 76 H HN 0.086 nan 8.280 nan 0.000 0.536 77 A N 0.733 123.457 122.820 -0.161 0.000 2.599 77 A HA 0.327 4.691 4.320 0.072 0.000 0.290 77 A C -1.115 176.323 177.584 -0.243 0.000 1.101 77 A CA -0.755 51.169 52.037 -0.188 0.000 0.674 77 A CB 1.863 20.739 19.000 -0.206 0.000 1.277 77 A HN 0.152 nan 8.150 nan 0.000 0.419 78 E N 1.564 121.625 120.200 -0.231 0.000 2.044 78 E HA 0.352 4.745 4.350 0.072 0.000 0.282 78 E C -0.705 175.724 176.600 -0.285 0.000 1.031 78 E CA -0.524 55.728 56.400 -0.247 0.000 0.824 78 E CB 0.277 29.843 29.700 -0.224 0.000 1.076 78 E HN 0.498 nan 8.360 nan 0.000 0.395 79 M N 5.069 124.498 119.600 -0.285 0.000 2.156 79 M HA 0.181 4.704 4.480 0.072 0.000 0.345 79 M C -0.351 175.893 176.300 -0.093 0.000 1.398 79 M CA 0.033 55.201 55.300 -0.221 0.000 1.148 79 M CB 0.393 32.779 32.600 -0.356 0.000 1.663 79 M HN 0.480 nan 8.290 nan 0.000 0.464 80 M N 6.178 125.691 119.600 -0.145 0.000 2.235 80 M HA 0.380 4.904 4.480 0.072 0.000 0.351 80 M C -2.000 174.424 176.300 0.207 0.000 1.178 80 M CA -2.346 52.900 55.300 -0.091 0.000 1.143 80 M CB 0.126 32.447 32.600 -0.465 0.000 1.530 80 M HN 0.266 nan 8.290 nan 0.000 0.461 81 P HA 0.182 nan 4.420 nan 0.000 0.271 81 P C -1.587 175.967 177.300 0.423 0.000 1.216 81 P CA 0.164 63.450 63.100 0.310 0.000 0.771 81 P CB 0.441 32.272 31.700 0.218 0.000 0.864 82 Y N 2.348 122.828 120.300 0.300 0.000 2.390 82 Y HA 0.360 4.953 4.550 0.072 0.000 0.324 82 Y C -1.789 174.291 175.900 0.300 0.000 1.151 82 Y CA -0.794 57.504 58.100 0.328 0.000 1.053 82 Y CB 1.515 40.224 38.460 0.416 0.000 1.277 82 Y HN 0.111 nan 8.280 nan 0.000 0.432 83 V N 5.734 125.423 119.914 -0.375 0.000 2.350 83 V HA 0.265 4.428 4.120 0.072 0.000 0.285 83 V C -0.314 175.570 176.094 -0.351 0.000 1.014 83 V CA -0.954 61.246 62.300 -0.166 0.000 0.831 83 V CB 1.246 33.029 31.823 -0.066 0.000 1.000 83 V HN 0.777 nan 8.190 nan 0.000 0.433 84 N N 4.600 123.319 118.700 0.033 0.000 2.452 84 N HA 0.164 4.947 4.740 0.072 0.000 0.266 84 N C -0.160 175.357 175.510 0.013 0.000 1.209 84 N CA 0.303 53.434 53.050 0.134 0.000 0.929 84 N CB 0.332 39.058 38.487 0.399 0.000 1.063 84 N HN 0.564 nan 8.380 nan 0.000 0.472 85 R N 2.951 123.427 120.500 -0.040 0.000 2.407 85 R HA 0.321 4.705 4.340 0.072 0.000 0.298 85 R C -1.032 175.234 176.300 -0.056 0.000 1.166 85 R CA -0.767 55.306 56.100 -0.045 0.000 1.006 85 R CB 1.037 31.291 30.300 -0.077 0.000 1.145 85 R HN 0.241 nan 8.270 nan 0.000 0.538 86 V N 3.830 123.716 119.914 -0.047 0.000 2.546 86 V HA 0.244 4.407 4.120 0.072 0.000 0.284 86 V C 0.415 176.474 176.094 -0.058 0.000 1.050 86 V CA -0.379 61.868 62.300 -0.088 0.000 0.981 86 V CB 1.264 32.969 31.823 -0.197 0.000 0.990 86 V HN 0.450 nan 8.190 nan 0.000 0.474 87 K N 2.472 122.831 120.400 -0.068 0.000 2.211 87 K HA 0.904 5.268 4.320 0.072 0.000 0.237 87 K C -0.422 176.155 176.600 -0.039 0.000 1.002 87 K CA -0.616 55.642 56.287 -0.049 0.000 0.885 87 K CB 2.119 34.574 32.500 -0.075 0.000 1.136 87 K HN 0.784 nan 8.250 nan 0.000 0.448 88 A N 0.483 123.316 122.820 0.021 0.000 2.455 88 A HA 0.569 4.933 4.320 0.072 0.000 0.300 88 A C -1.009 176.609 177.584 0.056 0.000 1.040 88 A CA -0.541 51.519 52.037 0.039 0.000 0.697 88 A CB 1.278 20.374 19.000 0.161 0.000 1.265 88 A HN 0.451 nan 8.150 nan 0.000 0.407 89 T N 1.529 115.988 114.554 -0.159 0.000 2.770 89 T HA 0.616 5.010 4.350 0.072 0.000 0.283 89 T C -1.034 173.647 174.700 -0.031 0.000 0.988 89 T CA -0.297 61.716 62.100 -0.145 0.000 0.957 89 T CB 0.928 69.560 68.868 -0.393 0.000 0.930 89 T HN 1.163 nan 8.240 nan 0.000 0.443 90 V N 4.603 124.579 119.914 0.104 0.000 3.023 90 V HA 0.377 4.540 4.120 0.072 0.000 0.294 90 V C -1.062 175.103 176.094 0.117 0.000 1.324 90 V CA -0.843 61.491 62.300 0.056 0.000 0.979 90 V CB 2.066 33.811 31.823 -0.131 0.000 1.093 90 V HN 0.903 nan 8.190 nan 0.000 0.434 91 N N 3.664 122.389 118.700 0.041 0.000 2.735 91 N HA -0.179 4.604 4.740 0.072 0.000 0.248 91 N C 0.919 176.457 175.510 0.046 0.000 1.083 91 N CA 2.165 55.239 53.050 0.039 0.000 0.703 91 N CB -1.191 37.324 38.487 0.047 0.000 1.005 91 N HN 1.989 nan 8.380 nan 0.000 0.550 92 G N -1.334 107.486 108.800 0.034 0.000 2.153 92 G HA2 -0.333 3.671 3.960 0.072 0.000 0.252 92 G HA3 -0.333 3.671 3.960 0.072 0.000 0.252 92 G C -0.066 174.817 174.900 -0.028 0.000 0.994 92 G CA 0.981 46.085 45.100 0.007 0.000 0.698 92 G HN 0.612 nan 8.290 nan 0.000 0.521 93 Q N -1.730 118.051 119.800 -0.031 0.000 2.544 93 Q HA 0.703 5.086 4.340 0.072 0.000 0.291 93 Q C -0.826 175.036 176.000 -0.230 0.000 1.068 93 Q CA -1.071 54.611 55.803 -0.202 0.000 0.785 93 Q CB 2.798 31.286 28.738 -0.418 0.000 1.481 93 Q HN 0.212 nan 8.270 nan 0.000 0.430 94 V N 1.617 121.312 119.914 -0.364 0.000 2.417 94 V HA 0.528 4.692 4.120 0.072 0.000 0.291 94 V C -1.072 174.807 176.094 -0.357 0.000 1.024 94 V CA -0.412 61.746 62.300 -0.236 0.000 0.861 94 V CB 0.521 32.250 31.823 -0.157 0.000 0.985 94 V HN 0.517 nan 8.190 nan 0.000 0.436 95 F N 1.509 121.505 119.950 0.077 0.000 2.594 95 F HA 0.687 5.258 4.527 0.073 0.000 0.335 95 F C 0.671 176.471 175.800 0.001 0.000 1.058 95 F CA -0.730 57.329 58.000 0.099 0.000 0.981 95 F CB 1.937 41.051 39.000 0.190 0.000 1.289 95 F HN 0.474 nan 8.300 nan 0.000 0.490 96 S N 1.398 117.219 115.700 0.201 0.000 2.578 96 S HA 0.835 5.348 4.470 0.072 0.000 0.283 96 S C -1.014 173.561 174.600 -0.041 0.000 1.195 96 S CA -0.597 57.627 58.200 0.040 0.000 1.050 96 S CB 0.894 64.087 63.200 -0.011 0.000 1.012 96 S HN 0.586 nan 8.310 nan 0.000 0.511 97 L N 2.068 123.254 121.223 -0.063 0.000 2.301 97 L HA 0.644 5.027 4.340 0.072 0.000 0.264 97 L C -2.247 174.595 176.870 -0.048 0.000 1.016 97 L CA -2.897 51.875 54.840 -0.114 0.000 0.821 97 L CB 2.485 44.506 42.059 -0.064 0.000 1.346 97 L HN 0.534 nan 8.230 nan 0.000 0.429 98 P HA 0.126 nan 4.420 nan 0.000 0.274 98 P C -0.320 176.819 177.300 -0.268 0.000 1.256 98 P CA -0.313 62.631 63.100 -0.261 0.000 0.795 98 P CB 0.597 32.047 31.700 -0.416 0.000 1.038 99 I N 1.609 121.998 120.570 -0.302 0.000 3.045 99 I HA -0.194 4.019 4.170 0.072 0.000 0.306 99 I C 1.155 177.093 176.117 -0.298 0.000 1.232 99 I CA 1.206 62.305 61.300 -0.334 0.000 1.415 99 I CB -0.952 36.872 38.000 -0.293 0.000 1.364 99 I HN 0.534 nan 8.210 nan 0.000 0.538 100 N N 4.542 123.096 118.700 -0.244 0.000 3.157 100 N HA 0.302 5.085 4.740 0.072 0.000 0.291 100 N C 0.251 175.643 175.510 -0.196 0.000 1.515 100 N CA -0.945 51.967 53.050 -0.230 0.000 0.807 100 N CB 0.404 38.809 38.487 -0.137 0.000 1.672 100 N HN 0.233 nan 8.380 nan 0.000 0.592 101 L N -0.193 120.865 121.223 -0.275 0.000 2.079 101 L HA -0.139 4.245 4.340 0.072 0.000 0.210 101 L C 2.061 178.844 176.870 -0.144 0.000 1.081 101 L CA 1.942 56.575 54.840 -0.345 0.000 0.752 101 L CB -1.212 40.374 42.059 -0.789 0.000 0.896 101 L HN 0.819 nan 8.230 nan 0.000 0.433 102 H N -1.048 118.034 119.070 0.019 0.000 2.353 102 H HA -0.116 4.483 4.556 0.072 0.000 0.300 102 H C 1.770 177.207 175.328 0.183 0.000 1.090 102 H CA 1.954 58.175 56.048 0.289 0.000 1.327 102 H CB 0.157 30.125 29.762 0.343 0.000 1.383 102 H HN 0.400 nan 8.280 nan 0.000 0.508 103 T N 1.091 115.758 114.554 0.188 0.000 2.777 103 T HA -0.075 4.318 4.350 0.072 0.000 0.266 103 T C 2.403 177.163 174.700 0.101 0.000 1.040 103 T CA 1.267 63.453 62.100 0.144 0.000 1.141 103 T CB -0.206 68.561 68.868 -0.168 0.000 0.868 103 T HN 0.240 nan 8.240 nan 0.000 0.444 104 I N 1.648 122.246 120.570 0.048 0.000 2.179 104 I HA -0.195 4.018 4.170 0.072 0.000 0.242 104 I C 2.522 178.793 176.117 0.258 0.000 1.088 104 I CA 1.035 62.439 61.300 0.174 0.000 1.357 104 I CB -0.351 37.758 38.000 0.182 0.000 1.051 104 I HN 0.161 nan 8.210 nan 0.000 0.409 105 N N 0.285 119.072 118.700 0.143 0.000 2.188 105 N HA -0.215 4.568 4.740 0.072 0.000 0.184 105 N C 1.798 177.367 175.510 0.098 0.000 1.018 105 N CA 1.068 54.192 53.050 0.124 0.000 0.858 105 N CB -0.261 38.268 38.487 0.071 0.000 0.989 105 N HN 0.458 nan 8.380 nan 0.000 0.426 106 Q N -0.648 119.185 119.800 0.056 0.000 2.119 106 Q HA -0.091 4.292 4.340 0.072 0.000 0.201 106 Q C 1.817 177.992 176.000 0.292 0.000 0.972 106 Q CA 0.935 56.816 55.803 0.130 0.000 0.847 106 Q CB -0.077 28.753 28.738 0.154 0.000 0.903 106 Q HN 0.306 nan 8.270 nan 0.000 0.433 107 F N -0.499 119.557 119.950 0.176 0.000 2.128 107 F HA -0.078 4.493 4.527 0.073 0.000 0.295 107 F C 1.048 176.736 175.800 -0.186 0.000 1.100 107 F CA 1.282 59.272 58.000 -0.017 0.000 1.260 107 F CB 0.035 38.797 39.000 -0.396 0.000 1.009 107 F HN 0.031 nan 8.300 nan 0.000 0.476 108 F N -0.000 120.090 119.950 0.234 0.000 2.727 108 F HA 0.217 4.787 4.527 0.072 0.000 0.302 108 F C 1.015 176.848 175.800 0.055 0.000 1.097 108 F CA 0.253 58.319 58.000 0.110 0.000 1.330 108 F CB -0.283 38.823 39.000 0.177 0.000 1.084 108 F HN -0.241 nan 8.300 nan 0.000 0.578 109 S N 1.149 116.956 115.700 0.179 0.000 3.697 109 S HA -0.163 4.351 4.470 0.072 0.000 0.388 109 S C -0.154 174.514 174.600 0.113 0.000 0.941 109 S CA 0.369 58.634 58.200 0.107 0.000 1.247 109 S CB -1.319 61.921 63.200 0.066 0.000 0.904 109 S HN 0.354 nan 8.310 nan 0.000 0.518 110 K N 0.153 120.631 120.400 0.130 0.000 2.263 110 K HA 0.728 5.091 4.320 0.072 0.000 0.249 110 K C 0.542 177.196 176.600 0.089 0.000 1.076 110 K CA -0.494 55.858 56.287 0.107 0.000 0.884 110 K CB 1.286 33.862 32.500 0.128 0.000 1.394 110 K HN 0.315 nan 8.250 nan 0.000 0.476 111 T N -2.420 112.182 114.554 0.080 0.000 3.697 111 T HA 0.223 4.616 4.350 0.072 0.000 0.260 111 T C 0.257 175.010 174.700 0.087 0.000 0.998 111 T CA -0.581 61.570 62.100 0.085 0.000 1.128 111 T CB -1.116 67.792 68.868 0.067 0.000 1.082 111 T HN 0.415 nan 8.240 nan 0.000 0.541 112 C N 3.474 122.827 119.300 0.088 0.000 2.634 112 C HA 0.520 5.024 4.460 0.072 0.000 0.417 112 C C 1.673 176.707 174.990 0.073 0.000 1.334 112 C CA -0.267 58.793 59.018 0.070 0.000 1.829 112 C CB -0.408 27.376 27.740 0.073 0.000 2.665 112 C HN 0.919 nan 8.230 nan 0.000 0.614 113 S N 3.154 118.886 115.700 0.053 0.000 2.655 113 S HA 0.297 4.811 4.470 0.072 0.000 0.265 113 S C -1.866 172.748 174.600 0.023 0.000 1.240 113 S CA -0.837 57.392 58.200 0.048 0.000 0.986 113 S CB 0.282 63.504 63.200 0.036 0.000 0.985 113 S HN 0.537 nan 8.310 nan 0.000 0.562 114 P HA -0.096 nan 4.420 nan 0.000 0.214 114 P C 0.685 177.952 177.300 -0.054 0.000 1.163 114 P CA 1.390 64.499 63.100 0.015 0.000 0.889 114 P CB -0.123 31.587 31.700 0.016 0.000 0.790 115 D N -0.922 119.438 120.400 -0.067 0.000 2.219 115 D HA -0.115 4.569 4.640 0.072 0.000 0.205 115 D C 1.761 177.993 176.300 -0.115 0.000 0.970 115 D CA 0.914 54.845 54.000 -0.114 0.000 0.851 115 D CB -0.400 40.353 40.800 -0.078 0.000 0.943 115 D HN 0.365 nan 8.370 nan 0.000 0.488 116 E N 0.239 120.401 120.200 -0.063 0.000 2.285 116 E HA 0.021 4.414 4.350 0.072 0.000 0.194 116 E C 1.911 178.485 176.600 -0.044 0.000 0.997 116 E CA 0.607 56.979 56.400 -0.047 0.000 0.845 116 E CB 0.157 29.850 29.700 -0.012 0.000 0.782 116 E HN 0.174 nan 8.360 nan 0.000 0.491 117 A N 1.316 124.121 122.820 -0.024 0.000 1.903 117 A HA -0.068 4.295 4.320 0.072 0.000 0.213 117 A C 2.013 179.567 177.584 -0.050 0.000 1.185 117 A CA 0.638 52.724 52.037 0.083 0.000 0.628 117 A CB -0.159 19.009 19.000 0.279 0.000 0.830 117 A HN 0.014 nan 8.150 nan 0.000 0.446 118 R N -0.209 119.965 120.500 -0.543 0.000 2.113 118 R HA -0.198 4.185 4.340 0.072 0.000 0.244 118 R C 2.395 178.508 176.300 -0.313 0.000 1.142 118 R CA 1.595 57.209 56.100 -0.811 0.000 0.953 118 R CB -0.465 29.385 30.300 -0.751 0.000 0.860 118 R HN 0.514 nan 8.270 nan 0.000 0.438 119 A N 0.691 123.390 122.820 -0.201 0.000 1.930 119 A HA -0.121 4.242 4.320 0.072 0.000 0.217 119 A C 2.066 179.594 177.584 -0.093 0.000 1.175 119 A CA 0.914 52.876 52.037 -0.125 0.000 0.627 119 A CB -0.404 18.538 19.000 -0.097 0.000 0.815 119 A HN 0.261 nan 8.150 nan 0.000 0.443 120 L N -0.244 120.934 121.223 -0.076 0.000 2.046 120 L HA -0.130 4.254 4.340 0.072 0.000 0.208 120 L C 2.051 178.872 176.870 -0.081 0.000 1.077 120 L CA 1.723 56.509 54.840 -0.090 0.000 0.747 120 L CB -0.240 41.767 42.059 -0.086 0.000 0.896 120 L HN 0.323 nan 8.230 nan 0.000 0.432 121 I N -0.260 120.320 120.570 0.016 0.000 2.406 121 I HA -0.121 4.092 4.170 0.072 0.000 0.249 121 I C 2.667 178.801 176.117 0.029 0.000 1.122 121 I CA 1.221 62.572 61.300 0.085 0.000 1.431 121 I CB -1.846 36.339 38.000 0.308 0.000 1.087 121 I HN 0.334 nan 8.210 nan 0.000 0.424 122 A N 0.967 123.779 122.820 -0.013 0.000 1.908 122 A HA -0.266 4.098 4.320 0.072 0.000 0.218 122 A C 2.255 179.802 177.584 -0.063 0.000 1.181 122 A CA 2.167 54.175 52.037 -0.048 0.000 0.627 122 A CB -0.606 18.349 19.000 -0.075 0.000 0.818 122 A HN 0.440 nan 8.150 nan 0.000 0.445 123 E N 0.372 120.531 120.200 -0.067 0.000 2.150 123 E HA -0.153 4.240 4.350 0.072 0.000 0.193 123 E C 1.776 178.338 176.600 -0.063 0.000 0.985 123 E CA 1.563 57.922 56.400 -0.068 0.000 0.814 123 E CB -0.120 29.536 29.700 -0.073 0.000 0.752 123 E HN 0.505 nan 8.360 nan 0.000 0.466 124 K N 0.291 120.655 120.400 -0.059 0.000 2.228 124 K HA 0.109 4.472 4.320 0.072 0.000 0.202 124 K C 1.130 177.714 176.600 -0.026 0.000 1.051 124 K CA 0.807 57.075 56.287 -0.033 0.000 0.960 124 K CB -0.383 32.111 32.500 -0.010 0.000 0.743 124 K HN 0.171 nan 8.250 nan 0.000 0.458 125 G N 1.516 110.287 108.800 -0.049 0.000 2.572 125 G HA2 0.042 4.046 3.960 0.072 0.000 0.261 125 G HA3 0.042 4.046 3.960 0.072 0.000 0.261 125 G C -0.977 173.846 174.900 -0.128 0.000 1.197 125 G CA -0.295 44.745 45.100 -0.100 0.000 0.870 125 G HN -0.004 nan 8.290 nan 0.000 0.548 126 D N -0.368 119.930 120.400 -0.169 0.000 2.472 126 D HA 0.205 4.888 4.640 0.072 0.000 0.234 126 D C 1.435 177.617 176.300 -0.198 0.000 1.088 126 D CA -0.444 53.465 54.000 -0.151 0.000 0.882 126 D CB 0.878 41.604 40.800 -0.123 0.000 1.037 126 D HN 0.207 nan 8.370 nan 0.000 0.520 127 S N 1.530 117.125 115.700 -0.176 0.000 2.607 127 S HA -0.067 4.446 4.470 0.072 0.000 0.224 127 S C 1.495 176.010 174.600 -0.142 0.000 0.969 127 S CA 0.185 58.272 58.200 -0.188 0.000 0.927 127 S CB -0.023 63.086 63.200 -0.152 0.000 0.772 127 S HN 0.329 nan 8.310 nan 0.000 0.533 128 T N 2.261 116.744 114.554 -0.120 0.000 3.035 128 T HA 0.246 4.639 4.350 0.072 0.000 0.268 128 T C 0.524 175.167 174.700 -0.096 0.000 1.109 128 T CA 0.461 62.506 62.100 -0.093 0.000 1.119 128 T CB -0.433 68.389 68.868 -0.077 0.000 0.900 128 T HN 0.493 nan 8.240 nan 0.000 0.503 129 I N 1.841 122.335 120.570 -0.126 0.000 2.294 129 I HA 0.210 4.423 4.170 0.072 0.000 0.295 129 I C 1.555 177.603 176.117 -0.115 0.000 1.098 129 I CA -0.684 60.545 61.300 -0.119 0.000 1.277 129 I CB 0.865 38.778 38.000 -0.145 0.000 1.434 129 I HN 0.080 nan 8.210 nan 0.000 0.498 130 A N 4.898 127.672 122.820 -0.078 0.000 1.859 130 A HA -0.200 4.164 4.320 0.072 0.000 0.217 130 A C 0.910 178.468 177.584 -0.044 0.000 1.198 130 A CA 1.687 53.690 52.037 -0.058 0.000 0.629 130 A CB -0.162 18.814 19.000 -0.041 0.000 0.830 130 A HN 0.699 nan 8.150 nan 0.000 0.446 131 D N -1.283 119.094 120.400 -0.038 0.000 2.330 131 D HA 0.451 5.134 4.640 0.072 0.000 0.249 131 D C -3.044 173.242 176.300 -0.024 0.000 1.306 131 D CA -1.689 52.299 54.000 -0.019 0.000 0.956 131 D CB 0.899 41.691 40.800 -0.014 0.000 1.261 131 D HN -0.016 nan 8.370 nan 0.000 0.544 132 P HA 0.076 nan 4.420 nan 0.000 0.263 132 P C 0.321 177.605 177.300 -0.027 0.000 1.195 132 P CA 0.177 63.256 63.100 -0.034 0.000 0.762 132 P CB 0.884 32.574 31.700 -0.017 0.000 0.799 133 Q N 0.580 120.363 119.800 -0.030 0.000 2.423 133 Q HA 0.048 4.432 4.340 0.072 0.000 0.231 133 Q C 0.880 176.871 176.000 -0.017 0.000 0.894 133 Q CA 0.775 56.565 55.803 -0.022 0.000 0.938 133 Q CB 0.304 29.031 28.738 -0.018 0.000 1.079 133 Q HN 0.590 nan 8.270 nan 0.000 0.552 134 T N -3.031 111.516 114.554 -0.012 0.000 2.912 134 T HA 0.228 4.621 4.350 0.072 0.000 0.280 134 T C 0.692 175.414 174.700 0.037 0.000 0.989 134 T CA -0.792 61.321 62.100 0.022 0.000 0.995 134 T CB 0.972 69.861 68.868 0.034 0.000 1.077 134 T HN 0.091 nan 8.240 nan 0.000 0.531 135 F N 0.576 120.485 119.950 -0.069 0.000 2.102 135 F HA -0.020 4.549 4.527 0.069 0.000 0.298 135 F C 2.572 178.304 175.800 -0.114 0.000 1.105 135 F CA 2.023 59.984 58.000 -0.065 0.000 1.239 135 F CB -0.144 38.845 39.000 -0.019 0.000 0.991 135 F HN 0.917 nan 8.300 nan 0.000 0.474 136 E N 0.318 120.662 120.200 0.239 0.000 2.049 136 E HA -0.291 4.102 4.350 0.072 0.000 0.198 136 E C 2.057 178.499 176.600 -0.263 0.000 1.007 136 E CA 2.049 58.390 56.400 -0.098 0.000 0.809 136 E CB -0.273 29.428 29.700 0.001 0.000 0.749 136 E HN 0.601 nan 8.360 nan 0.000 0.450 137 E N -0.050 120.065 120.200 -0.141 0.000 2.058 137 E HA -0.290 4.103 4.350 0.072 0.000 0.194 137 E C 2.194 178.685 176.600 -0.181 0.000 0.997 137 E CA 1.379 57.689 56.400 -0.149 0.000 0.801 137 E CB -0.139 29.506 29.700 -0.091 0.000 0.746 137 E HN 0.225 nan 8.360 nan 0.000 0.450 138 Q N 0.836 120.532 119.800 -0.173 0.000 2.112 138 Q HA -0.214 4.169 4.340 0.072 0.000 0.206 138 Q C 1.932 177.811 176.000 -0.202 0.000 0.987 138 Q CA 2.138 57.853 55.803 -0.145 0.000 0.858 138 Q CB -0.299 28.297 28.738 -0.237 0.000 0.905 138 Q HN 0.266 nan 8.270 nan 0.000 0.420 139 A N -0.149 122.425 122.820 -0.409 0.000 1.897 139 A HA -0.057 4.306 4.320 0.072 0.000 0.215 139 A C 2.082 179.480 177.584 -0.310 0.000 1.181 139 A CA 1.239 53.017 52.037 -0.431 0.000 0.620 139 A CB -0.640 18.006 19.000 -0.590 0.000 0.821 139 A HN 0.452 nan 8.150 nan 0.000 0.443 140 L N -0.966 120.047 121.223 -0.350 0.000 2.141 140 L HA -0.152 4.232 4.340 0.072 0.000 0.209 140 L C 2.704 179.444 176.870 -0.216 0.000 1.094 140 L CA 1.495 56.195 54.840 -0.234 0.000 0.763 140 L CB -0.448 41.486 42.059 -0.207 0.000 0.908 140 L HN 0.376 nan 8.230 nan 0.000 0.437 141 R N 0.513 120.846 120.500 -0.278 0.000 2.066 141 R HA -0.131 4.252 4.340 0.072 0.000 0.232 141 R C 1.739 177.674 176.300 -0.607 0.000 1.131 141 R CA 1.967 57.784 56.100 -0.471 0.000 0.955 141 R CB -0.399 29.546 30.300 -0.590 0.000 0.851 141 R HN 0.243 nan 8.270 nan 0.000 0.432 142 F N -1.055 118.810 119.950 -0.140 0.000 2.712 142 F HA 0.258 4.827 4.527 0.070 0.000 0.297 142 F C 1.727 177.478 175.800 -0.081 0.000 1.114 142 F CA 0.159 58.094 58.000 -0.108 0.000 1.305 142 F CB 0.360 39.275 39.000 -0.142 0.000 1.086 142 F HN 0.052 nan 8.300 nan 0.000 0.599 143 I N -3.337 117.258 120.570 0.043 0.000 4.471 143 I HA 0.666 4.879 4.170 0.072 0.000 0.326 143 I C 0.785 176.953 176.117 0.085 0.000 1.300 143 I CA 0.315 61.644 61.300 0.049 0.000 1.237 143 I CB 0.533 38.523 38.000 -0.018 0.000 1.195 143 I HN 0.041 nan 8.210 nan 0.000 0.427 144 G N 2.723 111.549 108.800 0.043 0.000 2.699 144 G HA2 -0.239 3.764 3.960 0.072 0.000 0.686 144 G HA3 -0.239 3.764 3.960 0.072 0.000 0.686 144 G C 0.146 175.141 174.900 0.159 0.000 1.301 144 G CA 0.095 45.243 45.100 0.080 0.000 0.816 144 G HN 0.435 nan 8.290 nan 0.000 0.595 145 K N 0.086 120.586 120.400 0.166 0.000 2.063 145 K HA -0.133 4.231 4.320 0.072 0.000 0.208 145 K C 2.199 178.971 176.600 0.287 0.000 1.048 145 K CA 2.374 58.807 56.287 0.244 0.000 0.928 145 K CB -0.177 32.431 32.500 0.180 0.000 0.713 145 K HN 0.670 nan 8.250 nan 0.000 0.442 146 E N 0.625 120.999 120.200 0.290 0.000 2.017 146 E HA -0.188 4.205 4.350 0.072 0.000 0.193 146 E C 2.161 178.868 176.600 0.178 0.000 0.997 146 E CA 1.537 58.139 56.400 0.336 0.000 0.804 146 E CB -0.149 29.897 29.700 0.577 0.000 0.757 146 E HN 0.250 nan 8.360 nan 0.000 0.448 147 L N 0.284 121.556 121.223 0.083 0.000 2.012 147 L HA -0.241 4.142 4.340 0.072 0.000 0.210 147 L C 2.597 179.637 176.870 0.284 0.000 1.073 147 L CA 1.333 56.154 54.840 -0.032 0.000 0.748 147 L CB -0.598 41.489 42.059 0.047 0.000 0.891 147 L HN 0.244 nan 8.230 nan 0.000 0.431 148 Y N 1.395 121.809 120.300 0.190 0.000 2.040 148 Y HA -0.341 4.251 4.550 0.070 0.000 0.275 148 Y C 2.470 178.540 175.900 0.283 0.000 1.171 148 Y CA 2.033 60.289 58.100 0.261 0.000 1.123 148 Y CB -0.428 38.114 38.460 0.137 0.000 0.963 148 Y HN 0.231 nan 8.280 nan 0.000 0.493 149 E N -0.315 119.856 120.200 -0.048 0.000 2.208 149 E HA -0.084 4.309 4.350 0.072 0.000 0.193 149 E C 2.305 178.805 176.600 -0.167 0.000 0.988 149 E CA 0.687 56.959 56.400 -0.212 0.000 0.828 149 E CB -0.239 29.428 29.700 -0.055 0.000 0.763 149 E HN 0.576 nan 8.360 nan 0.000 0.478 150 A N 0.578 123.288 122.820 -0.183 0.000 1.854 150 A HA -0.068 4.295 4.320 0.072 0.000 0.214 150 A C 1.649 178.861 177.584 -0.618 0.000 1.192 150 A CA 1.018 52.789 52.037 -0.443 0.000 0.611 150 A CB -0.386 18.209 19.000 -0.675 0.000 0.832 150 A HN 0.176 nan 8.150 nan 0.000 0.442 151 F N -3.171 116.643 119.950 -0.227 0.000 2.717 151 F HA 0.307 4.877 4.527 0.071 0.000 0.295 151 F C 1.376 176.837 175.800 -0.565 0.000 1.117 151 F CA 0.135 57.843 58.000 -0.487 0.000 1.361 151 F CB 0.385 38.902 39.000 -0.806 0.000 1.112 151 F HN 0.176 nan 8.300 nan 0.000 0.594 152 F N -0.882 119.139 119.950 0.119 0.000 2.640 152 F HA 0.236 4.805 4.527 0.071 0.000 0.285 152 F C 2.043 177.907 175.800 0.106 0.000 1.031 152 F CA -0.089 58.055 58.000 0.241 0.000 1.240 152 F CB -0.286 39.022 39.000 0.513 0.000 1.011 152 F HN -0.376 nan 8.300 nan 0.000 0.656 153 K N 0.859 121.247 120.400 -0.021 0.000 2.001 153 K HA -0.052 4.311 4.320 0.072 0.000 0.208 153 K C 2.301 178.865 176.600 -0.060 0.000 1.048 153 K CA 1.576 57.742 56.287 -0.201 0.000 0.932 153 K CB -0.683 31.495 32.500 -0.537 0.000 0.715 153 K HN 0.286 nan 8.250 nan 0.000 0.437 154 G N -0.270 108.501 108.800 -0.048 0.000 2.402 154 G HA2 -0.291 3.713 3.960 0.072 0.000 0.216 154 G HA3 -0.291 3.713 3.960 0.072 0.000 0.216 154 G C 1.414 176.315 174.900 0.002 0.000 1.162 154 G CA 0.846 45.927 45.100 -0.031 0.000 0.777 154 G HN 0.416 nan 8.290 nan 0.000 0.539 155 Y N 1.671 121.944 120.300 -0.046 0.000 2.128 155 Y HA -0.175 4.418 4.550 0.071 0.000 0.284 155 Y C 3.171 179.061 175.900 -0.016 0.000 1.154 155 Y CA 2.345 60.429 58.100 -0.027 0.000 1.149 155 Y CB -0.237 38.215 38.460 -0.013 0.000 0.976 155 Y HN 0.200 nan 8.280 nan 0.000 0.505 156 T N 0.901 115.568 114.554 0.189 0.000 2.821 156 T HA -0.158 4.235 4.350 0.072 0.000 0.267 156 T C 1.945 176.695 174.700 0.083 0.000 1.046 156 T CA 1.716 63.898 62.100 0.137 0.000 1.139 156 T CB -0.371 68.341 68.868 -0.259 0.000 0.871 156 T HN 0.327 nan 8.240 nan 0.000 0.454 157 I N 0.509 121.079 120.570 -0.000 0.000 2.226 157 I HA -0.178 4.035 4.170 0.072 0.000 0.245 157 I C 2.563 178.655 176.117 -0.041 0.000 1.100 157 I CA 1.349 62.647 61.300 -0.004 0.000 1.374 157 I CB -0.222 37.766 38.000 -0.019 0.000 1.057 157 I HN 0.180 nan 8.210 nan 0.000 0.413 158 K N 0.249 120.578 120.400 -0.119 0.000 2.026 158 K HA -0.259 4.104 4.320 0.072 0.000 0.208 158 K C 2.163 178.614 176.600 -0.248 0.000 1.048 158 K CA 1.545 57.722 56.287 -0.184 0.000 0.929 158 K CB -0.125 32.214 32.500 -0.268 0.000 0.713 158 K HN 0.124 nan 8.250 nan 0.000 0.439 159 Q N -0.646 118.931 119.800 -0.371 0.000 2.119 159 Q HA -0.147 4.236 4.340 0.072 0.000 0.201 159 Q C 0.874 176.479 176.000 -0.658 0.000 0.972 159 Q CA 1.715 57.150 55.803 -0.613 0.000 0.847 159 Q CB 0.016 28.292 28.738 -0.770 0.000 0.903 159 Q HN 0.395 nan 8.270 nan 0.000 0.433 160 W N -1.394 119.847 121.300 -0.099 0.000 2.998 160 W HA 0.437 5.142 4.660 0.073 0.000 0.336 160 W C 0.953 177.454 176.519 -0.030 0.000 1.112 160 W CA -0.024 57.285 57.345 -0.060 0.000 1.682 160 W CB 0.506 29.918 29.460 -0.079 0.000 1.065 160 W HN 0.218 nan 8.180 nan 0.000 0.570 161 G N 1.855 110.726 108.800 0.118 0.000 2.283 161 G HA2 -0.306 3.697 3.960 0.072 0.000 0.280 161 G HA3 -0.306 3.697 3.960 0.072 0.000 0.280 161 G C -0.220 174.738 174.900 0.096 0.000 1.029 161 G CA 0.541 45.692 45.100 0.085 0.000 0.840 161 G HN 0.247 nan 8.290 nan 0.000 0.505 162 M N -0.992 118.669 119.600 0.102 0.000 2.520 162 M HA 0.294 4.818 4.480 0.072 0.000 0.280 162 M C -0.423 175.902 176.300 0.041 0.000 1.232 162 M CA -0.980 54.361 55.300 0.069 0.000 0.892 162 M CB 1.790 34.432 32.600 0.070 0.000 1.728 162 M HN 0.005 nan 8.290 nan 0.000 0.475 163 Q N 1.539 121.360 119.800 0.034 0.000 2.361 163 Q HA 0.123 4.506 4.340 0.072 0.000 0.276 163 Q C -1.857 174.158 176.000 0.024 0.000 1.022 163 Q CA -0.993 54.832 55.803 0.036 0.000 0.898 163 Q CB 0.301 29.069 28.738 0.050 0.000 1.246 163 Q HN 0.316 nan 8.270 nan 0.000 0.410 164 P HA -0.120 nan 4.420 nan 0.000 0.225 164 P C 0.936 178.313 177.300 0.129 0.000 1.148 164 P CA 1.189 64.312 63.100 0.038 0.000 0.779 164 P CB 0.248 32.074 31.700 0.211 0.000 0.780 165 S N -1.273 114.493 115.700 0.111 0.000 2.515 165 S HA -0.040 4.474 4.470 0.072 0.000 0.231 165 S C 1.427 176.056 174.600 0.049 0.000 0.987 165 S CA 0.720 58.969 58.200 0.080 0.000 0.936 165 S CB -0.622 62.618 63.200 0.067 0.000 0.766 165 S HN 0.127 nan 8.310 nan 0.000 0.528 166 E N 0.643 120.864 120.200 0.035 0.000 2.474 166 E HA 0.360 4.754 4.350 0.072 0.000 0.195 166 E C 0.080 176.674 176.600 -0.009 0.000 1.039 166 E CA 0.015 56.424 56.400 0.015 0.000 0.881 166 E CB 0.159 29.869 29.700 0.016 0.000 0.970 166 E HN 0.530 nan 8.360 nan 0.000 0.486 167 L N 2.253 123.469 121.223 -0.011 0.000 2.334 167 L HA 0.363 4.747 4.340 0.072 0.000 0.272 167 L C -2.276 174.592 176.870 -0.003 0.000 1.020 167 L CA -2.287 52.512 54.840 -0.067 0.000 0.812 167 L CB 1.761 43.718 42.059 -0.171 0.000 1.264 167 L HN -0.204 nan 8.230 nan 0.000 0.439 168 P HA 0.058 nan 4.420 nan 0.000 0.275 168 P C -0.107 177.201 177.300 0.013 0.000 1.228 168 P CA -0.282 62.802 63.100 -0.027 0.000 0.786 168 P CB 1.161 32.819 31.700 -0.069 0.000 0.927 169 A N 2.761 125.573 122.820 -0.014 0.000 1.972 169 A HA -0.171 4.192 4.320 0.072 0.000 0.219 169 A C 2.221 179.754 177.584 -0.085 0.000 1.169 169 A CA 2.089 54.090 52.037 -0.059 0.000 0.635 169 A CB -1.702 17.259 19.000 -0.065 0.000 0.810 169 A HN 0.659 nan 8.150 nan 0.000 0.446 170 S N 0.562 116.225 115.700 -0.061 0.000 2.387 170 S HA -0.223 4.291 4.470 0.072 0.000 0.230 170 S C 1.797 176.363 174.600 -0.056 0.000 1.035 170 S CA 1.585 59.746 58.200 -0.064 0.000 1.014 170 S CB -0.921 62.249 63.200 -0.050 0.000 0.836 170 S HN 0.517 nan 8.310 nan 0.000 0.466 171 I N 0.543 121.096 120.570 -0.028 0.000 2.248 171 I HA -0.158 4.055 4.170 0.072 0.000 0.248 171 I C 2.470 178.615 176.117 0.047 0.000 1.107 171 I CA 1.300 62.622 61.300 0.036 0.000 1.373 171 I CB -0.289 37.776 38.000 0.108 0.000 1.055 171 I HN 0.299 nan 8.210 nan 0.000 0.418 172 L N 0.242 121.402 121.223 -0.104 0.000 2.354 172 L HA 0.019 4.402 4.340 0.072 0.000 0.212 172 L C 2.206 178.913 176.870 -0.272 0.000 1.091 172 L CA 1.333 55.998 54.840 -0.293 0.000 0.828 172 L CB -0.431 41.109 42.059 -0.865 0.000 0.973 172 L HN -0.030 nan 8.230 nan 0.000 0.461 173 K N -0.308 119.950 120.400 -0.235 0.000 2.127 173 K HA -0.225 4.139 4.320 0.072 0.000 0.208 173 K C 1.921 178.402 176.600 -0.199 0.000 1.047 173 K CA 1.791 57.940 56.287 -0.231 0.000 0.927 173 K CB -0.188 32.211 32.500 -0.169 0.000 0.716 173 K HN 0.308 nan 8.250 nan 0.000 0.450 174 R N 0.337 120.758 120.500 -0.133 0.000 2.357 174 R HA 0.006 4.390 4.340 0.072 0.000 0.202 174 R C 0.170 176.388 176.300 -0.137 0.000 1.047 174 R CA 0.496 56.535 56.100 -0.102 0.000 1.034 174 R CB 0.015 30.296 30.300 -0.032 0.000 0.875 174 R HN 0.096 nan 8.270 nan 0.000 0.473 175 L N 2.193 123.312 121.223 -0.174 0.000 2.581 175 L HA 0.336 4.719 4.340 0.072 0.000 0.241 175 L C -2.200 174.518 176.870 -0.254 0.000 1.265 175 L CA -1.923 52.793 54.840 -0.207 0.000 0.954 175 L CB 1.070 43.042 42.059 -0.145 0.000 1.269 175 L HN -0.165 nan 8.230 nan 0.000 0.475 176 P HA 0.069 nan 4.420 nan 0.000 0.271 176 P C 0.260 177.391 177.300 -0.282 0.000 1.216 176 P CA -0.147 62.776 63.100 -0.296 0.000 0.776 176 P CB 1.162 32.696 31.700 -0.276 0.000 0.881 177 V N 4.536 124.271 119.914 -0.298 0.000 2.752 177 V HA -0.105 4.058 4.120 0.072 0.000 0.306 177 V C 1.391 177.179 176.094 -0.511 0.000 1.099 177 V CA 0.692 62.747 62.300 -0.408 0.000 1.240 177 V CB -0.562 30.984 31.823 -0.461 0.000 0.887 177 V HN 0.483 nan 8.190 nan 0.000 0.499 178 R N 3.916 124.108 120.500 -0.513 0.000 2.346 178 R HA 0.368 4.752 4.340 0.072 0.000 0.311 178 R C -0.543 175.432 176.300 -0.543 0.000 0.983 178 R CA -0.378 55.477 56.100 -0.409 0.000 0.880 178 R CB 0.964 31.112 30.300 -0.254 0.000 1.100 178 R HN 0.622 nan 8.270 nan 0.000 0.453 179 F N 2.393 122.277 119.950 -0.111 0.000 2.819 179 F HA 0.091 4.661 4.527 0.072 0.000 0.294 179 F C 0.582 176.285 175.800 -0.162 0.000 1.166 179 F CA -0.428 57.498 58.000 -0.123 0.000 1.374 179 F CB -0.127 38.820 39.000 -0.088 0.000 0.956 179 F HN 0.565 nan 8.300 nan 0.000 0.509 180 N N -1.931 116.708 118.700 -0.101 0.000 3.513 180 N HA 0.189 4.973 4.740 0.072 0.000 0.351 180 N C -0.451 174.909 175.510 -0.249 0.000 1.624 180 N CA -0.747 52.211 53.050 -0.155 0.000 0.712 180 N CB 0.274 38.749 38.487 -0.021 0.000 2.106 180 N HN -0.013 nan 8.380 nan 0.000 0.649 181 Y N -1.479 118.832 120.300 0.019 0.000 2.531 181 Y HA 0.276 4.869 4.550 0.073 0.000 0.249 181 Y C -0.141 175.754 175.900 -0.008 0.000 1.168 181 Y CA -0.604 57.510 58.100 0.024 0.000 1.226 181 Y CB 0.485 38.971 38.460 0.042 0.000 1.177 181 Y HN 0.492 nan 8.280 nan 0.000 0.527 182 D N 1.670 122.120 120.400 0.082 0.000 2.371 182 D HA -0.043 4.640 4.640 0.072 0.000 0.256 182 D C 0.135 176.430 176.300 -0.009 0.000 1.193 182 D CA 0.274 54.291 54.000 0.028 0.000 0.881 182 D CB 0.696 41.492 40.800 -0.007 0.000 1.143 182 D HN 0.358 nan 8.370 nan 0.000 0.473 183 D N 1.834 122.229 120.400 -0.008 0.000 2.593 183 D HA -0.002 4.682 4.640 0.072 0.000 0.241 183 D C -0.013 176.266 176.300 -0.034 0.000 1.257 183 D CA -0.659 53.321 54.000 -0.034 0.000 0.828 183 D CB -0.670 40.114 40.800 -0.026 0.000 1.049 183 D HN 0.141 nan 8.370 nan 0.000 0.490 184 N N 0.622 119.303 118.700 -0.032 0.000 2.483 184 N HA -0.088 4.696 4.740 0.072 0.000 0.264 184 N C 0.387 175.861 175.510 -0.061 0.000 1.197 184 N CA -0.169 52.875 53.050 -0.011 0.000 0.927 184 N CB 0.363 38.860 38.487 0.016 0.000 1.065 184 N HN 0.049 nan 8.380 nan 0.000 0.461 185 Y N 3.488 123.644 120.300 -0.239 0.000 2.224 185 Y HA 0.057 4.650 4.550 0.071 0.000 0.289 185 Y C -0.013 175.554 175.900 -0.555 0.000 1.146 185 Y CA 1.455 59.264 58.100 -0.484 0.000 1.182 185 Y CB 0.101 38.124 38.460 -0.729 0.000 0.983 185 Y HN 0.501 nan 8.280 nan 0.000 0.524 186 F N 0.012 120.004 119.950 0.070 0.000 2.426 186 F HA 0.270 4.839 4.527 0.070 0.000 0.348 186 F C 0.973 176.774 175.800 0.002 0.000 1.124 186 F CA -0.980 57.037 58.000 0.029 0.000 1.008 186 F CB 0.820 39.868 39.000 0.079 0.000 1.139 186 F HN -0.195 nan 8.300 nan 0.000 0.452 187 N N 0.980 119.718 118.700 0.064 0.000 2.573 187 N HA -0.099 4.684 4.740 0.072 0.000 0.187 187 N C 0.142 175.610 175.510 -0.070 0.000 1.107 187 N CA 0.503 53.515 53.050 -0.063 0.000 0.918 187 N CB -0.508 37.881 38.487 -0.163 0.000 0.966 187 N HN 0.615 nan 8.380 nan 0.000 0.448 188 H N 0.218 119.317 119.070 0.048 0.000 2.757 188 H HA 0.018 4.617 4.556 0.071 0.000 0.370 188 H C 1.506 176.792 175.328 -0.070 0.000 1.172 188 H CA 0.413 56.469 56.048 0.013 0.000 1.426 188 H CB 1.264 31.064 29.762 0.063 0.000 1.438 188 H HN -0.019 nan 8.280 nan 0.000 0.612 189 K N 1.373 121.744 120.400 -0.048 0.000 2.044 189 K HA 0.025 4.389 4.320 0.072 0.000 0.204 189 K C -0.436 175.809 176.600 -0.591 0.000 1.049 189 K CA 0.737 56.800 56.287 -0.372 0.000 0.945 189 K CB 0.323 32.482 32.500 -0.568 0.000 0.724 189 K HN 0.351 nan 8.250 nan 0.000 0.440 190 F N 1.520 121.323 119.950 -0.245 0.000 2.408 190 F HA 0.402 4.972 4.527 0.072 0.000 0.344 190 F C -0.152 175.438 175.800 -0.351 0.000 1.112 190 F CA -0.539 57.069 58.000 -0.653 0.000 1.096 190 F CB 1.686 39.913 39.000 -1.288 0.000 1.129 190 F HN 0.027 nan 8.300 nan 0.000 0.486 191 Q N 2.135 121.862 119.800 -0.121 0.000 2.313 191 Q HA 0.606 4.989 4.340 0.072 0.000 0.260 191 Q C -0.852 175.397 176.000 0.415 0.000 0.972 191 Q CA -0.476 55.462 55.803 0.225 0.000 0.886 191 Q CB 2.471 31.359 28.738 0.251 0.000 1.373 191 Q HN 0.987 nan 8.270 nan 0.000 0.416 192 G N 1.714 110.876 108.800 0.603 0.000 2.435 192 G HA2 0.567 4.570 3.960 0.072 0.000 0.296 192 G HA3 0.567 4.570 3.960 0.072 0.000 0.296 192 G C -2.082 173.125 174.900 0.511 0.000 1.240 192 G CA -0.625 44.835 45.100 0.600 0.000 0.872 192 G HN 0.420 nan 8.290 nan 0.000 0.480 193 M N 1.592 121.404 119.600 0.354 0.000 2.277 193 M HA 0.531 5.054 4.480 0.072 0.000 0.282 193 M C -2.709 173.599 176.300 0.013 0.000 1.074 193 M CA -2.125 53.305 55.300 0.217 0.000 0.954 193 M CB 2.833 35.636 32.600 0.338 0.000 1.672 193 M HN 0.311 nan 8.290 nan 0.000 0.471 194 P HA 0.136 nan 4.420 nan 0.000 0.276 194 P C -0.433 176.761 177.300 -0.176 0.000 1.230 194 P CA -0.033 62.890 63.100 -0.295 0.000 0.776 194 P CB 1.024 32.442 31.700 -0.471 0.000 0.888 195 K N 2.272 122.511 120.400 -0.268 0.000 2.057 195 K HA -0.080 4.284 4.320 0.072 0.000 0.206 195 K C 0.850 177.470 176.600 0.035 0.000 1.050 195 K CA 1.411 57.524 56.287 -0.289 0.000 0.935 195 K CB -0.167 32.067 32.500 -0.443 0.000 0.715 195 K HN 0.428 nan 8.250 nan 0.000 0.439 196 C N 1.116 120.386 119.300 -0.050 0.000 2.673 196 C HA 0.334 4.837 4.460 0.072 0.000 0.274 196 C C 0.703 175.663 174.990 -0.049 0.000 1.276 196 C CA 0.009 59.018 59.018 -0.015 0.000 1.701 196 C CB -1.236 26.475 27.740 -0.048 0.000 1.836 196 C HN 0.759 nan 8.230 nan 0.000 0.596 197 G N -0.311 108.436 108.800 -0.089 0.000 2.781 197 G HA2 -0.240 3.764 3.960 0.072 0.000 0.683 197 G HA3 -0.240 3.764 3.960 0.072 0.000 0.683 197 G C -0.164 174.612 174.900 -0.206 0.000 1.390 197 G CA -0.289 44.711 45.100 -0.167 0.000 0.850 197 G HN 0.318 nan 8.290 nan 0.000 0.557 198 Y N 0.366 120.647 120.300 -0.032 0.000 2.352 198 Y HA -0.042 4.553 4.550 0.075 0.000 0.292 198 Y C 3.283 179.117 175.900 -0.109 0.000 1.136 198 Y CA 2.001 60.093 58.100 -0.014 0.000 1.227 198 Y CB -0.402 38.090 38.460 0.054 0.000 0.991 198 Y HN 0.631 nan 8.280 nan 0.000 0.545 199 T N -0.343 114.196 114.554 -0.025 0.000 2.643 199 T HA -0.203 4.190 4.350 0.072 0.000 0.264 199 T C 1.863 176.535 174.700 -0.046 0.000 1.045 199 T CA 1.460 63.526 62.100 -0.057 0.000 1.155 199 T CB -0.263 68.522 68.868 -0.139 0.000 0.863 199 T HN 0.239 nan 8.240 nan 0.000 0.420 200 Q N 0.630 120.394 119.800 -0.059 0.000 2.112 200 Q HA -0.102 4.282 4.340 0.072 0.000 0.206 200 Q C 2.275 178.250 176.000 -0.042 0.000 0.987 200 Q CA 1.391 57.166 55.803 -0.047 0.000 0.858 200 Q CB -0.673 28.032 28.738 -0.054 0.000 0.905 200 Q HN 0.561 nan 8.270 nan 0.000 0.420 201 M N -0.304 119.268 119.600 -0.046 0.000 2.108 201 M HA -0.177 4.346 4.480 0.072 0.000 0.261 201 M C 1.857 178.130 176.300 -0.045 0.000 1.066 201 M CA 1.530 56.817 55.300 -0.023 0.000 1.107 201 M CB -0.026 32.580 32.600 0.010 0.000 1.356 201 M HN 0.136 nan 8.290 nan 0.000 0.406 202 I N -0.257 120.263 120.570 -0.083 0.000 2.500 202 I HA -0.235 3.978 4.170 0.072 0.000 0.252 202 I C 2.444 178.497 176.117 -0.107 0.000 1.142 202 I CA 0.823 62.028 61.300 -0.158 0.000 1.451 202 I CB -0.438 37.389 38.000 -0.289 0.000 1.093 202 I HN 0.338 nan 8.210 nan 0.000 0.430 203 K N 0.628 120.991 120.400 -0.062 0.000 2.074 203 K HA -0.256 4.107 4.320 0.072 0.000 0.209 203 K C 2.350 178.936 176.600 -0.023 0.000 1.048 203 K CA 1.968 58.236 56.287 -0.031 0.000 0.926 203 K CB -0.126 32.366 32.500 -0.013 0.000 0.713 203 K HN 0.201 nan 8.250 nan 0.000 0.444 204 S N 0.565 116.255 115.700 -0.017 0.000 2.368 204 S HA -0.110 4.404 4.470 0.072 0.000 0.224 204 S C 1.947 176.548 174.600 0.001 0.000 1.029 204 S CA 1.068 59.299 58.200 0.050 0.000 0.988 204 S CB -0.223 63.062 63.200 0.140 0.000 0.838 204 S HN 0.350 nan 8.310 nan 0.000 0.462 205 I N 1.020 121.439 120.570 -0.252 0.000 2.361 205 I HA -0.113 4.101 4.170 0.072 0.000 0.251 205 I C 1.881 177.935 176.117 -0.104 0.000 1.133 205 I CA 1.033 62.090 61.300 -0.405 0.000 1.413 205 I CB -0.139 37.643 38.000 -0.363 0.000 1.073 205 I HN 0.319 nan 8.210 nan 0.000 0.424 206 L N -0.100 121.089 121.223 -0.056 0.000 2.554 206 L HA -0.022 4.361 4.340 0.072 0.000 0.226 206 L C 0.792 177.692 176.870 0.048 0.000 1.137 206 L CA 0.123 54.958 54.840 -0.007 0.000 0.863 206 L CB -0.382 41.665 42.059 -0.021 0.000 0.985 206 L HN 0.184 nan 8.230 nan 0.000 0.451 207 N N 0.703 119.440 118.700 0.061 0.000 3.124 207 N HA 0.012 4.796 4.740 0.072 0.000 0.284 207 N C -0.553 175.031 175.510 0.123 0.000 1.209 207 N CA 0.148 53.241 53.050 0.072 0.000 1.149 207 N CB -0.143 38.371 38.487 0.045 0.000 1.434 207 N HN 0.144 nan 8.380 nan 0.000 0.529 208 H N 0.186 119.271 119.070 0.025 0.000 2.907 208 H HA 0.234 4.834 4.556 0.073 0.000 0.361 208 H C 0.206 175.551 175.328 0.027 0.000 1.194 208 H CA -0.396 55.670 56.048 0.029 0.000 1.152 208 H CB 1.703 31.489 29.762 0.039 0.000 1.867 208 H HN 0.332 nan 8.280 nan 0.000 0.561 209 E N 0.488 120.578 120.200 -0.183 0.000 2.051 209 E HA -0.131 4.263 4.350 0.072 0.000 0.192 209 E C 0.503 177.205 176.600 0.170 0.000 0.991 209 E CA 0.807 57.190 56.400 -0.029 0.000 0.799 209 E CB 0.193 29.799 29.700 -0.156 0.000 0.748 209 E HN 0.441 nan 8.360 nan 0.000 0.449 210 N N 0.318 119.245 118.700 0.379 0.000 2.421 210 N HA 0.079 4.862 4.740 0.072 0.000 0.201 210 N C -0.391 175.219 175.510 0.168 0.000 1.198 210 N CA 0.514 53.698 53.050 0.224 0.000 0.838 210 N CB 0.425 39.032 38.487 0.200 0.000 1.011 210 N HN 0.158 nan 8.380 nan 0.000 0.463 211 I N 0.588 121.257 120.570 0.164 0.000 2.436 211 I HA 0.228 4.442 4.170 0.072 0.000 0.289 211 I C -0.116 176.067 176.117 0.110 0.000 1.010 211 I CA -0.940 60.434 61.300 0.123 0.000 1.098 211 I CB 1.824 39.882 38.000 0.097 0.000 1.266 211 I HN -0.297 nan 8.210 nan 0.000 0.434 212 K N 5.797 126.275 120.400 0.130 0.000 2.270 212 K HA 0.674 5.037 4.320 0.072 0.000 0.255 212 K C -1.564 175.137 176.600 0.169 0.000 0.936 212 K CA -0.499 55.867 56.287 0.132 0.000 0.809 212 K CB 1.802 34.368 32.500 0.110 0.000 1.131 212 K HN 0.351 nan 8.250 nan 0.000 0.427 213 V N 4.011 123.991 119.914 0.110 0.000 2.409 213 V HA 0.408 4.571 4.120 0.072 0.000 0.291 213 V C -0.990 175.147 176.094 0.072 0.000 1.020 213 V CA -0.872 61.469 62.300 0.069 0.000 0.848 213 V CB 1.677 33.515 31.823 0.026 0.000 0.990 213 V HN 0.769 nan 8.190 nan 0.000 0.430 214 D N 5.173 125.610 120.400 0.062 0.000 2.381 214 D HA 0.552 5.235 4.640 0.072 0.000 0.235 214 D C -0.305 175.992 176.300 -0.006 0.000 1.068 214 D CA -0.131 53.902 54.000 0.055 0.000 0.832 214 D CB 2.295 43.173 40.800 0.132 0.000 1.101 214 D HN 0.322 nan 8.370 nan 0.000 0.515 215 L N 1.175 122.390 121.223 -0.014 0.000 2.400 215 L HA 0.296 4.679 4.340 0.072 0.000 0.264 215 L C 0.994 177.835 176.870 -0.048 0.000 1.061 215 L CA -0.725 54.085 54.840 -0.049 0.000 0.799 215 L CB 0.524 42.551 42.059 -0.053 0.000 1.240 215 L HN 0.382 nan 8.230 nan 0.000 0.461 216 Q N 0.308 120.062 119.800 -0.077 0.000 2.453 216 Q HA -0.221 4.162 4.340 0.072 0.000 0.294 216 Q C -0.350 175.625 176.000 -0.042 0.000 1.295 216 Q CA 0.771 56.535 55.803 -0.064 0.000 0.853 216 Q CB -0.875 27.834 28.738 -0.047 0.000 1.193 216 Q HN 0.398 nan 8.270 nan 0.000 0.461 217 R N 0.596 121.070 120.500 -0.043 0.000 2.502 217 R HA 0.314 4.698 4.340 0.072 0.000 0.298 217 R C -0.888 175.401 176.300 -0.018 0.000 1.018 217 R CA -0.423 55.663 56.100 -0.023 0.000 0.899 217 R CB 1.279 31.574 30.300 -0.008 0.000 1.181 217 R HN 0.199 nan 8.270 nan 0.000 0.444 218 E N 2.946 123.142 120.200 -0.007 0.000 2.373 218 E HA 0.034 4.428 4.350 0.072 0.000 0.263 218 E C -0.867 175.770 176.600 0.061 0.000 1.073 218 E CA -0.457 55.957 56.400 0.023 0.000 0.894 218 E CB 0.653 30.360 29.700 0.012 0.000 1.008 218 E HN 0.348 nan 8.360 nan 0.000 0.420 219 F N 3.756 123.699 119.950 -0.012 0.000 2.518 219 F HA 0.274 4.845 4.527 0.074 0.000 0.359 219 F C -0.576 175.228 175.800 0.007 0.000 1.118 219 F CA -0.030 57.985 58.000 0.024 0.000 1.287 219 F CB 0.350 39.431 39.000 0.135 0.000 1.132 219 F HN 0.248 nan 8.300 nan 0.000 0.587 220 I N 6.375 126.298 120.570 -1.079 0.000 2.466 220 I HA 0.200 4.413 4.170 0.072 0.000 0.289 220 I C 0.516 175.908 176.117 -1.208 0.000 1.026 220 I CA -0.911 59.886 61.300 -0.838 0.000 1.078 220 I CB 1.774 39.546 38.000 -0.380 0.000 1.249 220 I HN 0.461 nan 8.210 nan 0.000 0.429 221 V N 2.503 121.980 119.914 -0.728 0.000 2.688 221 V HA -0.219 3.944 4.120 0.072 0.000 0.256 221 V C 1.469 177.425 176.094 -0.231 0.000 1.084 221 V CA 1.712 63.793 62.300 -0.364 0.000 1.103 221 V CB -0.866 30.836 31.823 -0.202 0.000 0.688 221 V HN 0.805 nan 8.190 nan 0.000 0.480 222 D N 0.063 120.308 120.400 -0.259 0.000 2.312 222 D HA -0.120 4.564 4.640 0.072 0.000 0.211 222 D C 1.982 178.158 176.300 -0.207 0.000 0.964 222 D CA 0.700 54.589 54.000 -0.185 0.000 0.877 222 D CB 0.036 40.746 40.800 -0.150 0.000 0.924 222 D HN 0.585 nan 8.370 nan 0.000 0.515 223 E N 0.838 120.932 120.200 -0.176 0.000 2.204 223 E HA -0.124 4.269 4.350 0.072 0.000 0.195 223 E C 2.105 178.777 176.600 0.119 0.000 0.990 223 E CA 0.337 56.747 56.400 0.017 0.000 0.821 223 E CB 0.193 29.951 29.700 0.097 0.000 0.750 223 E HN 0.203 nan 8.360 nan 0.000 0.477 224 R N 0.132 120.691 120.500 0.097 0.000 2.115 224 R HA -0.197 4.186 4.340 0.072 0.000 0.239 224 R C 2.693 179.050 176.300 0.095 0.000 1.133 224 R CA 2.068 58.254 56.100 0.142 0.000 0.935 224 R CB -1.774 28.576 30.300 0.083 0.000 0.853 224 R HN 0.365 nan 8.270 nan 0.000 0.433 225 T N -1.305 113.210 114.554 -0.065 0.000 2.751 225 T HA -0.231 4.162 4.350 0.072 0.000 0.268 225 T C 1.519 176.163 174.700 -0.094 0.000 1.045 225 T CA 1.952 63.981 62.100 -0.117 0.000 1.142 225 T CB -0.654 68.077 68.868 -0.228 0.000 0.851 225 T HN 0.570 nan 8.240 nan 0.000 0.474 226 H N -0.446 118.612 119.070 -0.019 0.000 2.556 226 H HA 0.297 4.897 4.556 0.073 0.000 0.268 226 H C -0.335 174.696 175.328 -0.496 0.000 0.996 226 H CA -0.026 55.851 56.048 -0.285 0.000 1.157 226 H CB -0.053 29.443 29.762 -0.444 0.000 1.355 226 H HN 0.462 nan 8.280 nan 0.000 0.597 227 Y N -0.852 119.525 120.300 0.127 0.000 2.545 227 Y HA 0.120 4.714 4.550 0.073 0.000 0.348 227 Y C 0.478 176.425 175.900 0.078 0.000 1.002 227 Y CA -1.319 56.847 58.100 0.110 0.000 1.039 227 Y CB 1.481 40.003 38.460 0.102 0.000 1.271 227 Y HN -0.071 nan 8.280 nan 0.000 0.467 228 D N -0.260 120.310 120.400 0.283 0.000 2.224 228 D HA -0.053 4.630 4.640 0.072 0.000 0.205 228 D C -0.041 176.403 176.300 0.241 0.000 0.965 228 D CA 1.679 55.818 54.000 0.232 0.000 0.852 228 D CB 0.171 41.126 40.800 0.258 0.000 0.947 228 D HN 0.576 nan 8.370 nan 0.000 0.494 229 H N -1.708 117.392 119.070 0.050 0.000 3.121 229 H HA 0.339 4.938 4.556 0.072 0.000 0.337 229 H C -1.816 173.310 175.328 -0.337 0.000 1.198 229 H CA -0.550 55.368 56.048 -0.217 0.000 1.274 229 H CB 1.286 30.775 29.762 -0.455 0.000 1.954 229 H HN -0.327 nan 8.280 nan 0.000 0.531 230 V N 5.070 124.484 119.914 -0.834 0.000 2.417 230 V HA 0.355 4.518 4.120 0.072 0.000 0.291 230 V C -0.674 174.932 176.094 -0.814 0.000 1.024 230 V CA -0.464 61.458 62.300 -0.631 0.000 0.861 230 V CB 0.922 32.457 31.823 -0.479 0.000 0.985 230 V HN 0.547 nan 8.190 nan 0.000 0.436 231 F N 4.656 124.439 119.950 -0.279 0.000 2.404 231 F HA 0.508 5.077 4.527 0.071 0.000 0.354 231 F C -0.371 175.280 175.800 -0.248 0.000 1.122 231 F CA -0.418 57.437 58.000 -0.241 0.000 1.080 231 F CB 1.091 39.980 39.000 -0.185 0.000 1.131 231 F HN 0.456 nan 8.300 nan 0.000 0.471 232 Y N 2.229 122.351 120.300 -0.297 0.000 2.331 232 Y HA 0.375 4.967 4.550 0.070 0.000 0.334 232 Y C 0.413 176.245 175.900 -0.113 0.000 0.960 232 Y CA -0.535 57.370 58.100 -0.326 0.000 1.130 232 Y CB 1.789 39.876 38.460 -0.622 0.000 1.164 232 Y HN 0.581 nan 8.280 nan 0.000 0.458 233 S N 2.207 117.688 115.700 -0.365 0.000 2.780 233 S HA 0.364 4.877 4.470 0.072 0.000 0.248 233 S C 0.625 175.058 174.600 -0.279 0.000 1.036 233 S CA -0.033 58.064 58.200 -0.171 0.000 1.061 233 S CB -0.080 63.042 63.200 -0.131 0.000 1.037 233 S HN 0.835 nan 8.310 nan 0.000 0.584 234 G N 2.285 110.670 108.800 -0.692 0.000 2.651 234 G HA2 0.501 4.505 3.960 0.072 0.000 0.260 234 G HA3 0.501 4.505 3.960 0.072 0.000 0.260 234 G C -3.006 171.931 174.900 0.062 0.000 1.216 234 G CA -1.520 43.333 45.100 -0.411 0.000 0.913 234 G HN 0.249 nan 8.290 nan 0.000 0.535 235 P HA 0.045 nan 4.420 nan 0.000 0.268 235 P C 0.864 178.207 177.300 0.072 0.000 1.204 235 P CA -0.501 62.648 63.100 0.081 0.000 0.768 235 P CB 1.041 32.760 31.700 0.031 0.000 0.842 236 L N 4.112 125.320 121.223 -0.026 0.000 2.056 236 L HA -0.161 4.222 4.340 0.072 0.000 0.207 236 L C 1.677 178.321 176.870 -0.377 0.000 1.078 236 L CA 2.096 56.795 54.840 -0.235 0.000 0.749 236 L CB -1.027 40.892 42.059 -0.234 0.000 0.901 236 L HN 0.351 nan 8.230 nan 0.000 0.433 237 D N -0.336 119.751 120.400 -0.521 0.000 2.144 237 D HA -0.177 4.506 4.640 0.072 0.000 0.200 237 D C 1.981 177.846 176.300 -0.726 0.000 0.978 237 D CA 1.314 54.785 54.000 -0.882 0.000 0.833 237 D CB -0.670 39.761 40.800 -0.615 0.000 0.961 237 D HN 0.394 nan 8.370 nan 0.000 0.470 238 A N 0.496 122.840 122.820 -0.794 0.000 1.908 238 A HA -0.121 4.242 4.320 0.072 0.000 0.218 238 A C 2.143 179.439 177.584 -0.481 0.000 1.181 238 A CA 1.400 52.817 52.037 -1.034 0.000 0.627 238 A CB -1.384 17.316 19.000 -0.501 0.000 0.818 238 A HN 0.259 nan 8.150 nan 0.000 0.445 239 F N -0.585 119.084 119.950 -0.467 0.000 2.120 239 F HA -0.218 4.351 4.527 0.070 0.000 0.300 239 F C 1.317 176.762 175.800 -0.592 0.000 1.095 239 F CA 1.582 59.232 58.000 -0.583 0.000 1.249 239 F CB -0.233 38.215 39.000 -0.920 0.000 0.995 239 F HN 0.319 nan 8.300 nan 0.000 0.480 240 Y N 0.176 120.412 120.300 -0.106 0.000 2.718 240 Y HA 0.310 4.902 4.550 0.070 0.000 0.322 240 Y C 1.467 177.278 175.900 -0.148 0.000 1.122 240 Y CA -0.079 57.973 58.100 -0.081 0.000 1.348 240 Y CB 0.016 38.575 38.460 0.166 0.000 1.174 240 Y HN 0.200 nan 8.280 nan 0.000 0.523 241 G N -0.443 108.246 108.800 -0.184 0.000 2.212 241 G HA2 -0.418 3.585 3.960 0.072 0.000 0.267 241 G HA3 -0.418 3.585 3.960 0.072 0.000 0.267 241 G C 0.057 174.975 174.900 0.030 0.000 1.002 241 G CA 0.568 45.597 45.100 -0.119 0.000 0.729 241 G HN 0.644 nan 8.290 nan 0.000 0.517 242 Y N -2.124 118.224 120.300 0.080 0.000 3.825 242 Y HA -0.345 4.244 4.550 0.066 0.000 0.221 242 Y C 2.021 177.999 175.900 0.130 0.000 1.195 242 Y CA 1.928 60.103 58.100 0.124 0.000 1.699 242 Y CB -2.332 36.170 38.460 0.070 0.000 1.531 242 Y HN 0.801 nan 8.280 nan 0.000 0.640 243 Q N -1.326 118.554 119.800 0.133 0.000 2.291 243 Q HA -0.128 4.255 4.340 0.072 0.000 0.205 243 Q C 1.103 177.032 176.000 -0.117 0.000 0.970 243 Q CA 1.931 57.678 55.803 -0.094 0.000 0.876 243 Q CB -0.398 28.162 28.738 -0.296 0.000 0.935 243 Q HN 0.784 nan 8.270 nan 0.000 0.455 244 Y N 0.617 120.990 120.300 0.123 0.000 2.457 244 Y HA 0.410 5.003 4.550 0.070 0.000 0.263 244 Y C 0.971 176.931 175.900 0.100 0.000 1.164 244 Y CA -0.240 57.850 58.100 -0.017 0.000 1.274 244 Y CB 1.165 39.427 38.460 -0.331 0.000 1.097 244 Y HN 0.299 nan 8.280 nan 0.000 0.523 245 G N 0.923 109.923 108.800 0.333 0.000 2.392 245 G HA2 -0.045 3.958 3.960 0.072 0.000 0.677 245 G HA3 -0.045 3.958 3.960 0.072 0.000 0.677 245 G C -1.378 173.733 174.900 0.351 0.000 1.334 245 G CA -1.370 43.895 45.100 0.276 0.000 0.961 245 G HN 0.113 nan 8.290 nan 0.000 0.616 246 R N -0.227 120.405 120.500 0.220 0.000 2.297 246 R HA 0.527 4.911 4.340 0.072 0.000 0.308 246 R C 0.675 177.092 176.300 0.194 0.000 1.029 246 R CA -0.649 55.575 56.100 0.207 0.000 0.929 246 R CB 0.948 31.274 30.300 0.044 0.000 1.046 246 R HN 0.470 nan 8.270 nan 0.000 0.461 247 L N 2.044 123.372 121.223 0.174 0.000 2.525 247 L HA 0.036 4.419 4.340 0.072 0.000 0.278 247 L C 1.269 178.289 176.870 0.250 0.000 1.218 247 L CA 0.200 55.075 54.840 0.058 0.000 0.878 247 L CB 0.200 42.123 42.059 -0.227 0.000 1.127 247 L HN 0.748 nan 8.230 nan 0.000 0.492 248 G N 2.625 111.549 108.800 0.206 0.000 2.365 248 G HA2 0.268 4.272 3.960 0.072 0.000 0.249 248 G HA3 0.268 4.272 3.960 0.072 0.000 0.249 248 G C -1.127 173.943 174.900 0.283 0.000 1.288 248 G CA 0.019 45.280 45.100 0.267 0.000 0.887 248 G HN 0.418 nan 8.290 nan 0.000 0.524 249 Y N 0.641 121.105 120.300 0.274 0.000 2.588 249 Y HA 0.507 5.115 4.550 0.096 0.000 0.343 249 Y C 0.341 176.398 175.900 0.262 0.000 1.065 249 Y CA -1.096 57.181 58.100 0.294 0.000 1.038 249 Y CB 1.978 40.586 38.460 0.247 0.000 1.297 249 Y HN 0.338 nan 8.280 nan 0.000 0.467 250 R N 0.988 121.774 120.500 0.476 0.000 2.428 250 R HA 0.460 4.844 4.340 0.072 0.000 0.294 250 R C -0.263 176.283 176.300 0.409 0.000 1.000 250 R CA -0.438 55.868 56.100 0.343 0.000 0.960 250 R CB 1.709 32.130 30.300 0.202 0.000 1.076 250 R HN 0.704 nan 8.270 nan 0.000 0.475 251 T N 1.359 116.090 114.554 0.295 0.000 2.938 251 T HA 0.736 5.130 4.350 0.072 0.000 0.285 251 T C -0.616 174.189 174.700 0.174 0.000 1.028 251 T CA -0.600 61.711 62.100 0.351 0.000 1.005 251 T CB 0.823 69.849 68.868 0.262 0.000 1.157 251 T HN 0.300 nan 8.240 nan 0.000 0.550 252 L N 2.154 123.416 121.223 0.064 0.000 2.408 252 L HA 0.535 4.918 4.340 0.072 0.000 0.268 252 L C -0.997 175.662 176.870 -0.351 0.000 0.986 252 L CA -1.082 53.544 54.840 -0.357 0.000 0.820 252 L CB 2.255 43.750 42.059 -0.940 0.000 1.303 252 L HN 0.563 nan 8.230 nan 0.000 0.411 253 D N 2.536 122.771 120.400 -0.275 0.000 2.256 253 D HA 0.401 5.084 4.640 0.072 0.000 0.240 253 D C -0.944 175.262 176.300 -0.156 0.000 1.062 253 D CA 0.022 53.948 54.000 -0.123 0.000 0.832 253 D CB 1.722 42.531 40.800 0.014 0.000 1.135 253 D HN 0.123 nan 8.370 nan 0.000 0.484 254 F N 1.546 121.600 119.950 0.173 0.000 2.385 254 F HA 0.251 4.822 4.527 0.073 0.000 0.360 254 F C 1.060 177.056 175.800 0.327 0.000 1.122 254 F CA -0.767 57.358 58.000 0.209 0.000 1.090 254 F CB 1.491 40.490 39.000 -0.002 0.000 1.150 254 F HN -0.118 nan 8.300 nan 0.000 0.472 255 K N 5.267 125.987 120.400 0.533 0.000 2.334 255 K HA 0.225 4.588 4.320 0.072 0.000 0.265 255 K C -0.402 176.373 176.600 0.292 0.000 1.039 255 K CA -0.650 55.860 56.287 0.371 0.000 0.920 255 K CB 0.755 33.453 32.500 0.331 0.000 1.160 255 K HN 0.570 nan 8.250 nan 0.000 0.451 256 K N 4.536 125.026 120.400 0.150 0.000 2.270 256 K HA 0.205 4.568 4.320 0.072 0.000 0.276 256 K C -0.868 175.715 176.600 -0.028 0.000 1.023 256 K CA -0.194 55.948 56.287 -0.241 0.000 0.955 256 K CB 0.389 32.790 32.500 -0.164 0.000 0.975 256 K HN 0.497 nan 8.250 nan 0.000 0.471 257 F N 1.235 120.938 119.950 -0.413 0.000 2.719 257 F HA 0.512 5.082 4.527 0.071 0.000 0.309 257 F C -1.553 174.088 175.800 -0.265 0.000 1.138 257 F CA -1.251 56.584 58.000 -0.274 0.000 0.943 257 F CB 0.823 39.684 39.000 -0.231 0.000 1.304 257 F HN 0.208 nan 8.300 nan 0.000 0.445 258 I N 2.392 122.953 120.570 -0.015 0.000 2.474 258 I HA 0.442 4.655 4.170 0.072 0.000 0.294 258 I C -1.568 174.626 176.117 0.129 0.000 1.005 258 I CA -1.023 60.239 61.300 -0.064 0.000 1.113 258 I CB 2.141 40.110 38.000 -0.052 0.000 1.289 258 I HN 0.744 nan 8.210 nan 0.000 0.436 259 Y N 4.610 124.888 120.300 -0.036 0.000 2.477 259 Y HA 0.372 4.966 4.550 0.073 0.000 0.347 259 Y C -0.665 175.270 175.900 0.059 0.000 0.981 259 Y CA -0.762 57.386 58.100 0.080 0.000 1.033 259 Y CB 1.741 40.315 38.460 0.190 0.000 1.245 259 Y HN 0.381 nan 8.280 nan 0.000 0.455 260 Q N 4.335 123.844 119.800 -0.485 0.000 2.503 260 Q HA 0.524 4.908 4.340 0.072 0.000 0.227 260 Q C 0.049 175.881 176.000 -0.280 0.000 1.109 260 Q CA 0.396 56.026 55.803 -0.289 0.000 0.922 260 Q CB 0.640 29.235 28.738 -0.238 0.000 1.249 260 Q HN 1.013 nan 8.270 nan 0.000 0.530 261 G N 2.193 111.013 108.800 0.034 0.000 2.270 261 G HA2 -0.116 3.887 3.960 0.072 0.000 0.268 261 G HA3 -0.116 3.887 3.960 0.072 0.000 0.268 261 G C -1.570 173.578 174.900 0.415 0.000 1.312 261 G CA -0.992 44.239 45.100 0.218 0.000 1.050 261 G HN 0.377 nan 8.290 nan 0.000 0.474 262 D N 0.226 120.864 120.400 0.397 0.000 2.396 262 D HA 0.439 5.122 4.640 0.072 0.000 0.225 262 D C 0.535 176.953 176.300 0.196 0.000 1.121 262 D CA -0.306 53.885 54.000 0.318 0.000 0.853 262 D CB 1.225 42.180 40.800 0.259 0.000 1.043 262 D HN 0.444 nan 8.370 nan 0.000 0.500 263 Y N 2.962 123.251 120.300 -0.019 0.000 2.220 263 Y HA -0.180 4.413 4.550 0.072 0.000 0.291 263 Y C 1.945 177.724 175.900 -0.202 0.000 1.129 263 Y CA 1.833 59.683 58.100 -0.418 0.000 1.161 263 Y CB 0.550 38.803 38.460 -0.345 0.000 0.997 263 Y HN 0.438 nan 8.280 nan 0.000 0.522 264 Q N -2.623 117.134 119.800 -0.072 0.000 2.313 264 Q HA 0.304 4.688 4.340 0.072 0.000 0.263 264 Q C 1.353 177.250 176.000 -0.171 0.000 0.820 264 Q CA 0.614 56.324 55.803 -0.156 0.000 0.974 264 Q CB 0.806 29.548 28.738 0.006 0.000 1.156 264 Q HN 0.300 nan 8.270 nan 0.000 0.517 265 G N 1.239 109.919 108.800 -0.200 0.000 2.141 265 G HA2 -0.267 3.736 3.960 0.072 0.000 0.231 265 G HA3 -0.267 3.736 3.960 0.072 0.000 0.231 265 G C 0.079 174.435 174.900 -0.905 0.000 0.984 265 G CA 0.039 44.891 45.100 -0.414 0.000 0.660 265 G HN 0.894 nan 8.290 nan 0.000 0.525 266 C N -3.451 115.299 119.300 -0.917 0.000 3.311 266 C HA 0.895 5.399 4.460 0.072 0.000 0.325 266 C C 1.732 176.421 174.990 -0.502 0.000 1.352 266 C CA -0.181 58.359 59.018 -0.796 0.000 1.308 266 C CB 1.259 28.773 27.740 -0.377 0.000 1.619 266 C HN 1.571 nan 8.230 nan 0.000 0.469 267 A N 0.512 123.120 122.820 -0.353 0.000 1.877 267 A HA 0.334 4.698 4.320 0.072 0.000 0.216 267 A C 0.750 178.188 177.584 -0.245 0.000 1.186 267 A CA 1.948 53.700 52.037 -0.476 0.000 0.620 267 A CB -0.466 17.992 19.000 -0.903 0.000 0.822 267 A HN 1.359 nan 8.150 nan 0.000 0.443 268 V N -0.567 119.283 119.914 -0.108 0.000 2.577 268 V HA 0.540 4.704 4.120 0.072 0.000 0.303 268 V C -0.854 175.246 176.094 0.010 0.000 1.042 268 V CA -0.241 62.075 62.300 0.025 0.000 0.872 268 V CB 1.486 33.346 31.823 0.062 0.000 0.998 268 V HN 0.525 nan 8.190 nan 0.000 0.423 269 M N 5.210 124.863 119.600 0.089 0.000 2.106 269 M HA 0.597 5.121 4.480 0.072 0.000 0.288 269 M C -0.986 175.389 176.300 0.126 0.000 0.941 269 M CA -0.248 55.082 55.300 0.050 0.000 0.934 269 M CB 1.278 33.915 32.600 0.062 0.000 1.551 269 M HN 0.536 nan 8.290 nan 0.000 0.437 270 N N 3.498 122.223 118.700 0.041 0.000 2.530 270 N HA 0.272 5.055 4.740 0.072 0.000 0.273 270 N C -1.727 173.784 175.510 0.002 0.000 1.173 270 N CA 0.239 53.386 53.050 0.161 0.000 0.967 270 N CB 0.405 38.928 38.487 0.059 0.000 1.109 270 N HN 0.547 nan 8.380 nan 0.000 0.453 271 Y N 0.330 120.761 120.300 0.218 0.000 2.402 271 Y HA 0.240 4.832 4.550 0.071 0.000 0.332 271 Y C 0.668 176.636 175.900 0.114 0.000 0.960 271 Y CA -0.790 57.380 58.100 0.117 0.000 1.228 271 Y CB 0.877 39.348 38.460 0.018 0.000 1.120 271 Y HN 0.587 nan 8.280 nan 0.000 0.491 272 C N 0.159 119.553 119.300 0.156 0.000 2.594 272 C HA 0.036 4.539 4.460 0.072 0.000 0.265 272 C C 1.430 176.442 174.990 0.037 0.000 1.351 272 C CA 0.020 59.118 59.018 0.134 0.000 1.744 272 C CB -0.547 27.188 27.740 -0.009 0.000 1.890 272 C HN 0.787 nan 8.230 nan 0.000 0.551 273 S N 0.659 116.367 115.700 0.014 0.000 2.531 273 S HA 0.120 4.633 4.470 0.072 0.000 0.279 273 S C 1.008 175.580 174.600 -0.046 0.000 1.305 273 S CA -0.062 58.123 58.200 -0.025 0.000 1.058 273 S CB 0.937 64.126 63.200 -0.017 0.000 0.899 273 S HN 0.296 nan 8.310 nan 0.000 0.493 274 V N 3.894 123.775 119.914 -0.054 0.000 3.078 274 V HA -0.064 4.100 4.120 0.072 0.000 0.265 274 V C 1.438 177.488 176.094 -0.074 0.000 1.122 274 V CA 2.306 64.567 62.300 -0.066 0.000 1.141 274 V CB -0.444 31.348 31.823 -0.052 0.000 0.735 274 V HN 0.980 nan 8.190 nan 0.000 0.498 275 D N -1.113 119.245 120.400 -0.069 0.000 2.363 275 D HA 0.102 4.786 4.640 0.072 0.000 0.214 275 D C 0.096 176.331 176.300 -0.109 0.000 1.093 275 D CA 0.187 54.145 54.000 -0.070 0.000 0.837 275 D CB 0.415 41.188 40.800 -0.045 0.000 0.948 275 D HN 0.301 nan 8.370 nan 0.000 0.507 276 V N 2.045 121.857 119.914 -0.169 0.000 2.417 276 V HA 0.299 4.462 4.120 0.072 0.000 0.291 276 V C -1.346 174.477 176.094 -0.453 0.000 1.024 276 V CA -1.285 60.805 62.300 -0.349 0.000 0.861 276 V CB 1.936 33.519 31.823 -0.399 0.000 0.985 276 V HN 0.018 nan 8.190 nan 0.000 0.436 277 P HA -0.020 nan 4.420 nan 0.000 0.225 277 P C -0.073 177.086 177.300 -0.235 0.000 1.156 277 P CA 0.760 63.762 63.100 -0.163 0.000 0.787 277 P CB 0.034 31.807 31.700 0.122 0.000 0.802 278 Y N -1.146 118.942 120.300 -0.354 0.000 2.320 278 Y HA 0.443 5.036 4.550 0.072 0.000 0.324 278 Y C 1.899 177.603 175.900 -0.327 0.000 1.190 278 Y CA -0.675 57.028 58.100 -0.661 0.000 1.215 278 Y CB -0.724 37.182 38.460 -0.922 0.000 1.221 278 Y HN -0.266 nan 8.280 nan 0.000 0.486 279 T N -0.525 113.918 114.554 -0.185 0.000 2.812 279 T HA 0.055 4.448 4.350 0.072 0.000 0.264 279 T C 0.407 175.207 174.700 0.168 0.000 1.042 279 T CA 1.047 63.023 62.100 -0.207 0.000 1.140 279 T CB -0.233 68.386 68.868 -0.414 0.000 0.870 279 T HN 0.854 nan 8.240 nan 0.000 0.445 280 R N -0.373 120.275 120.500 0.248 0.000 2.766 280 R HA 0.714 5.098 4.340 0.072 0.000 0.270 280 R C -1.847 174.648 176.300 0.325 0.000 1.035 280 R CA -1.122 55.236 56.100 0.430 0.000 0.911 280 R CB 1.029 31.542 30.300 0.354 0.000 1.243 280 R HN 0.190 nan 8.270 nan 0.000 0.460 281 I N 1.506 122.304 120.570 0.380 0.000 2.436 281 I HA 0.312 4.526 4.170 0.072 0.000 0.289 281 I C -0.288 175.996 176.117 0.278 0.000 1.010 281 I CA -0.858 60.597 61.300 0.258 0.000 1.098 281 I CB 2.428 40.592 38.000 0.272 0.000 1.266 281 I HN 0.784 nan 8.210 nan 0.000 0.434 282 T N 1.624 116.358 114.554 0.300 0.000 2.824 282 T HA 0.457 4.851 4.350 0.072 0.000 0.280 282 T C -0.544 174.354 174.700 0.329 0.000 0.995 282 T CA -0.736 61.568 62.100 0.340 0.000 1.009 282 T CB 2.018 71.185 68.868 0.497 0.000 0.955 282 T HN 0.660 nan 8.240 nan 0.000 0.452 283 E N 1.550 121.884 120.200 0.223 0.000 2.255 283 E HA 0.209 4.602 4.350 0.072 0.000 0.245 283 E C 0.454 177.177 176.600 0.205 0.000 0.909 283 E CA -0.719 55.803 56.400 0.204 0.000 0.747 283 E CB 0.454 30.279 29.700 0.208 0.000 1.215 283 E HN 0.845 nan 8.360 nan 0.000 0.424 284 H N 3.812 122.955 119.070 0.121 0.000 2.489 284 H HA -0.119 4.480 4.556 0.072 0.000 0.293 284 H C 1.787 177.185 175.328 0.117 0.000 1.066 284 H CA 1.488 57.700 56.048 0.272 0.000 1.305 284 H CB 0.509 30.487 29.762 0.359 0.000 1.386 284 H HN 0.491 nan 8.280 nan 0.000 0.551 285 K N 0.668 121.096 120.400 0.047 0.000 2.148 285 K HA -0.154 4.209 4.320 0.072 0.000 0.204 285 K C 1.294 177.733 176.600 -0.268 0.000 1.050 285 K CA 1.281 57.480 56.287 -0.146 0.000 0.942 285 K CB -0.481 31.884 32.500 -0.224 0.000 0.724 285 K HN 0.251 nan 8.250 nan 0.000 0.446 286 Y N 0.623 120.836 120.300 -0.145 0.000 2.483 286 Y HA -0.076 4.517 4.550 0.072 0.000 0.291 286 Y C 1.462 177.270 175.900 -0.154 0.000 1.143 286 Y CA 0.959 58.959 58.100 -0.167 0.000 1.289 286 Y CB -0.366 37.972 38.460 -0.203 0.000 0.983 286 Y HN -0.005 nan 8.280 nan 0.000 0.556 287 F N -1.718 118.265 119.950 0.055 0.000 2.699 287 F HA -0.044 4.527 4.527 0.073 0.000 0.298 287 F C 1.122 176.747 175.800 -0.292 0.000 1.154 287 F CA 0.504 58.399 58.000 -0.174 0.000 1.457 287 F CB 0.087 38.923 39.000 -0.275 0.000 1.106 287 F HN -0.261 nan 8.300 nan 0.000 0.585 288 S N 0.626 116.152 115.700 -0.291 0.000 2.272 288 S HA 0.168 4.682 4.470 0.072 0.000 0.207 288 S C -1.637 172.421 174.600 -0.904 0.000 1.336 288 S CA -0.896 56.649 58.200 -1.093 0.000 1.259 288 S CB 0.316 63.028 63.200 -0.814 0.000 1.130 288 S HN -0.014 nan 8.310 nan 0.000 0.444 289 P HA -0.058 nan 4.420 nan 0.000 0.222 289 P C 1.065 178.334 177.300 -0.051 0.000 1.147 289 P CA 0.683 63.726 63.100 -0.096 0.000 0.790 289 P CB -0.262 31.545 31.700 0.178 0.000 0.780 290 W N 0.634 122.000 121.300 0.109 0.000 3.096 290 W HA 0.292 4.995 4.660 0.072 0.000 0.241 290 W C 0.062 176.605 176.519 0.040 0.000 1.316 290 W CA -0.532 56.857 57.345 0.072 0.000 1.520 290 W CB -0.862 28.645 29.460 0.078 0.000 1.128 290 W HN -0.083 nan 8.180 nan 0.000 0.707 291 E N 0.481 120.478 120.200 -0.337 0.000 2.339 291 E HA 0.342 4.735 4.350 0.072 0.000 0.262 291 E C -0.417 176.055 176.600 -0.213 0.000 0.934 291 E CA -1.027 55.238 56.400 -0.225 0.000 0.802 291 E CB 1.589 31.143 29.700 -0.244 0.000 1.275 291 E HN -0.173 nan 8.360 nan 0.000 0.427 292 Q N 1.265 120.869 119.800 -0.327 0.000 2.304 292 Q HA 0.396 4.779 4.340 0.072 0.000 0.270 292 Q C -1.229 174.443 176.000 -0.546 0.000 1.035 292 Q CA -0.450 55.176 55.803 -0.295 0.000 0.781 292 Q CB 2.023 30.651 28.738 -0.184 0.000 1.261 292 Q HN 0.522 nan 8.270 nan 0.000 0.444 293 H N 0.942 119.951 119.070 -0.103 0.000 2.894 293 H HA 0.213 4.812 4.556 0.073 0.000 0.367 293 H C -0.413 174.878 175.328 -0.063 0.000 1.144 293 H CA -0.389 55.610 56.048 -0.081 0.000 1.180 293 H CB 2.050 31.753 29.762 -0.098 0.000 1.758 293 H HN 0.485 nan 8.280 nan 0.000 0.541 294 D N 1.412 121.857 120.400 0.076 0.000 2.369 294 D HA 0.081 4.764 4.640 0.072 0.000 0.231 294 D C 1.267 177.594 176.300 0.044 0.000 0.967 294 D CA 0.601 54.624 54.000 0.038 0.000 0.905 294 D CB 0.286 41.094 40.800 0.013 0.000 1.044 294 D HN 0.607 nan 8.370 nan 0.000 0.487 295 G N -0.401 108.423 108.800 0.039 0.000 2.444 295 G HA2 0.427 4.430 3.960 0.072 0.000 0.268 295 G HA3 0.427 4.430 3.960 0.072 0.000 0.268 295 G C -0.530 174.378 174.900 0.013 0.000 1.203 295 G CA -0.172 44.938 45.100 0.018 0.000 0.835 295 G HN 0.040 nan 8.290 nan 0.000 0.543 296 S N -0.219 115.492 115.700 0.019 0.000 2.519 296 S HA 0.460 4.973 4.470 0.072 0.000 0.309 296 S C -0.123 174.399 174.600 -0.130 0.000 1.100 296 S CA -0.549 57.638 58.200 -0.021 0.000 1.059 296 S CB 1.351 64.600 63.200 0.082 0.000 1.008 296 S HN 0.471 nan 8.310 nan 0.000 0.478 297 V N 4.429 124.230 119.914 -0.188 0.000 2.530 297 V HA 0.379 4.542 4.120 0.072 0.000 0.282 297 V C 0.103 175.928 176.094 -0.448 0.000 1.048 297 V CA -0.387 61.707 62.300 -0.344 0.000 0.997 297 V CB 0.434 32.085 31.823 -0.287 0.000 0.987 297 V HN 0.975 nan 8.190 nan 0.000 0.477 298 C N 4.412 123.183 119.300 -0.881 0.000 2.707 298 C HA 0.767 5.270 4.460 0.072 0.000 0.313 298 C C -0.829 173.480 174.990 -1.136 0.000 1.209 298 C CA -1.058 57.381 59.018 -0.964 0.000 1.635 298 C CB 1.517 28.342 27.740 -1.525 0.000 2.206 298 C HN 0.785 nan 8.230 nan 0.000 0.485 299 Y N 0.498 120.631 120.300 -0.279 0.000 2.406 299 Y HA 0.452 5.046 4.550 0.073 0.000 0.340 299 Y C 0.214 176.165 175.900 0.085 0.000 0.975 299 Y CA -0.637 57.455 58.100 -0.012 0.000 1.056 299 Y CB 1.186 39.710 38.460 0.107 0.000 1.210 299 Y HN 0.440 nan 8.280 nan 0.000 0.448 300 K N 3.317 123.858 120.400 0.235 0.000 2.201 300 K HA 0.325 4.688 4.320 0.072 0.000 0.278 300 K C -0.819 175.821 176.600 0.068 0.000 1.027 300 K CA -0.620 55.639 56.287 -0.047 0.000 0.909 300 K CB 1.068 33.400 32.500 -0.281 0.000 1.062 300 K HN 0.652 nan 8.250 nan 0.000 0.465 301 E N 3.093 123.257 120.200 -0.061 0.000 2.166 301 E HA 0.239 4.632 4.350 0.072 0.000 0.275 301 E C -1.090 175.326 176.600 -0.308 0.000 0.941 301 E CA -0.696 55.662 56.400 -0.070 0.000 0.784 301 E CB 1.073 30.793 29.700 0.034 0.000 1.115 301 E HN 0.340 nan 8.360 nan 0.000 0.399 302 Y N 0.422 120.667 120.300 -0.090 0.000 2.446 302 Y HA 0.303 4.895 4.550 0.071 0.000 0.345 302 Y C 0.332 176.146 175.900 -0.143 0.000 0.984 302 Y CA -0.901 57.155 58.100 -0.073 0.000 1.058 302 Y CB 2.259 40.699 38.460 -0.032 0.000 1.220 302 Y HN 0.374 nan 8.280 nan 0.000 0.455 303 S N 3.885 119.587 115.700 0.003 0.000 2.475 303 S HA 0.883 5.396 4.470 0.072 0.000 0.298 303 S C -0.677 173.920 174.600 -0.005 0.000 1.119 303 S CA -0.605 57.557 58.200 -0.063 0.000 1.085 303 S CB 0.473 63.557 63.200 -0.193 0.000 1.028 303 S HN 0.843 nan 8.310 nan 0.000 0.489 304 R N 1.697 122.210 120.500 0.021 0.000 2.728 304 R HA 0.708 5.091 4.340 0.072 0.000 0.274 304 R C -0.991 175.358 176.300 0.081 0.000 1.030 304 R CA -1.091 55.034 56.100 0.042 0.000 0.876 304 R CB 0.479 30.803 30.300 0.040 0.000 1.259 304 R HN 0.629 nan 8.270 nan 0.000 0.468 305 A N 0.825 123.698 122.820 0.088 0.000 2.546 305 A HA 0.174 4.537 4.320 0.072 0.000 0.243 305 A C 0.230 177.891 177.584 0.129 0.000 1.063 305 A CA -0.170 51.939 52.037 0.119 0.000 0.757 305 A CB -0.080 18.979 19.000 0.098 0.000 0.991 305 A HN 0.699 nan 8.150 nan 0.000 0.503 306 C N 3.843 123.250 119.300 0.178 0.000 2.627 306 C HA 0.345 4.848 4.460 0.072 0.000 0.404 306 C C 0.598 175.653 174.990 0.109 0.000 1.340 306 C CA -0.371 58.743 59.018 0.160 0.000 1.758 306 C CB -1.536 26.338 27.740 0.224 0.000 2.501 306 C HN 0.868 nan 8.230 nan 0.000 0.588 307 E N 2.751 122.990 120.200 0.065 0.000 2.254 307 E HA 0.132 4.525 4.350 0.072 0.000 0.261 307 E C 0.825 177.420 176.600 -0.009 0.000 1.051 307 E CA -0.427 55.991 56.400 0.030 0.000 0.902 307 E CB 0.825 30.540 29.700 0.025 0.000 1.168 307 E HN 0.818 nan 8.360 nan 0.000 0.423 308 E N 1.026 121.200 120.200 -0.042 0.000 2.172 308 E HA -0.319 4.074 4.350 0.072 0.000 0.213 308 E C 0.854 177.404 176.600 -0.084 0.000 1.051 308 E CA 1.848 58.188 56.400 -0.101 0.000 0.860 308 E CB 0.092 29.735 29.700 -0.095 0.000 0.755 308 E HN 0.346 nan 8.360 nan 0.000 0.462 309 N N 0.749 119.426 118.700 -0.039 0.000 2.236 309 N HA 0.025 4.808 4.740 0.072 0.000 0.196 309 N C -0.667 174.840 175.510 -0.005 0.000 1.114 309 N CA 0.133 53.170 53.050 -0.022 0.000 0.859 309 N CB 0.352 38.834 38.487 -0.008 0.000 0.982 309 N HN 0.170 nan 8.380 nan 0.000 0.493 310 D N 0.748 121.149 120.400 0.002 0.000 2.377 310 D HA 0.214 4.897 4.640 0.072 0.000 0.245 310 D C 0.786 177.072 176.300 -0.023 0.000 1.196 310 D CA -0.119 53.896 54.000 0.026 0.000 0.962 310 D CB 1.680 42.516 40.800 0.059 0.000 1.127 310 D HN -0.031 nan 8.370 nan 0.000 0.471 311 I N 2.463 123.016 120.570 -0.029 0.000 2.416 311 I HA 0.122 4.335 4.170 0.072 0.000 0.288 311 I C -1.995 173.910 176.117 -0.354 0.000 1.051 311 I CA -1.699 59.471 61.300 -0.216 0.000 1.375 311 I CB 1.029 38.876 38.000 -0.255 0.000 1.407 311 I HN -0.036 nan 8.210 nan 0.000 0.516 312 P HA 0.101 nan 4.420 nan 0.000 0.282 312 P C -0.860 176.112 177.300 -0.547 0.000 1.274 312 P CA 0.252 63.001 63.100 -0.584 0.000 0.770 312 P CB 0.711 31.659 31.700 -1.253 0.000 0.867 313 Y N 2.066 122.404 120.300 0.064 0.000 2.439 313 Y HA 0.170 4.761 4.550 0.069 0.000 0.281 313 Y C 0.725 176.670 175.900 0.075 0.000 1.145 313 Y CA 0.591 58.687 58.100 -0.007 0.000 1.252 313 Y CB -0.100 38.287 38.460 -0.121 0.000 1.271 313 Y HN 0.191 nan 8.280 nan 0.000 0.516 314 Y N 2.513 123.201 120.300 0.646 0.000 2.331 314 Y HA 0.360 4.949 4.550 0.066 0.000 0.338 314 Y C -2.444 173.610 175.900 0.257 0.000 0.976 314 Y CA -3.520 54.859 58.100 0.466 0.000 1.137 314 Y CB 0.601 39.220 38.460 0.264 0.000 1.172 314 Y HN -0.098 nan 8.280 nan 0.000 0.478 315 P HA 0.094 nan 4.420 nan 0.000 0.268 315 P C 0.402 177.639 177.300 -0.104 0.000 1.204 315 P CA 0.237 62.952 63.100 -0.642 0.000 0.768 315 P CB 1.466 32.611 31.700 -0.926 0.000 0.842 316 I N 2.972 123.544 120.570 0.003 0.000 2.235 316 I HA -0.090 4.124 4.170 0.072 0.000 0.241 316 I C 1.214 177.347 176.117 0.028 0.000 1.085 316 I CA 0.619 62.000 61.300 0.135 0.000 1.378 316 I CB -0.359 37.757 38.000 0.195 0.000 1.076 316 I HN 0.434 nan 8.210 nan 0.000 0.415 317 R N 1.206 121.750 120.500 0.073 0.000 3.322 317 R HA -0.164 4.220 4.340 0.072 0.000 0.266 317 R C -0.380 175.953 176.300 0.055 0.000 1.072 317 R CA 0.144 56.285 56.100 0.068 0.000 0.715 317 R CB -2.214 28.033 30.300 -0.089 0.000 1.199 317 R HN 0.536 nan 8.270 nan 0.000 0.421 318 Q N -0.220 119.626 119.800 0.077 0.000 2.364 318 Q HA 0.361 4.744 4.340 0.072 0.000 0.204 318 Q C 1.300 177.337 176.000 0.060 0.000 1.002 318 Q CA -0.777 55.054 55.803 0.046 0.000 1.012 318 Q CB 0.546 29.303 28.738 0.032 0.000 1.188 318 Q HN 0.163 nan 8.270 nan 0.000 0.522 319 M N 0.621 120.245 119.600 0.040 0.000 2.073 319 M HA -0.179 4.344 4.480 0.072 0.000 0.258 319 M C 1.726 178.051 176.300 0.042 0.000 1.070 319 M CA 2.599 57.920 55.300 0.035 0.000 1.103 319 M CB -0.732 31.880 32.600 0.021 0.000 1.321 319 M HN 0.896 nan 8.290 nan 0.000 0.405 320 G N -0.598 108.228 108.800 0.045 0.000 2.446 320 G HA2 -0.260 3.743 3.960 0.072 0.000 0.217 320 G HA3 -0.260 3.743 3.960 0.072 0.000 0.217 320 G C 1.151 176.085 174.900 0.058 0.000 1.168 320 G CA 1.393 46.520 45.100 0.046 0.000 0.771 320 G HN 0.541 nan 8.290 nan 0.000 0.551 321 E N -0.135 120.116 120.200 0.085 0.000 2.110 321 E HA -0.047 4.346 4.350 0.072 0.000 0.193 321 E C 2.659 179.313 176.600 0.089 0.000 0.988 321 E CA 1.004 57.463 56.400 0.098 0.000 0.804 321 E CB -0.144 29.675 29.700 0.197 0.000 0.745 321 E HN 0.270 nan 8.360 nan 0.000 0.458 322 M N 0.075 119.743 119.600 0.113 0.000 2.200 322 M HA 0.028 4.552 4.480 0.072 0.000 0.265 322 M C 2.321 178.647 176.300 0.044 0.000 1.066 322 M CA 1.292 56.651 55.300 0.097 0.000 1.127 322 M CB -1.161 31.493 32.600 0.090 0.000 1.379 322 M HN 0.165 nan 8.290 nan 0.000 0.420 323 A N 0.961 123.797 122.820 0.027 0.000 1.859 323 A HA -0.219 4.145 4.320 0.072 0.000 0.217 323 A C 2.253 179.826 177.584 -0.018 0.000 1.198 323 A CA 1.934 53.968 52.037 -0.004 0.000 0.629 323 A CB -1.212 17.783 19.000 -0.009 0.000 0.830 323 A HN 0.422 nan 8.150 nan 0.000 0.446 324 L N -0.714 120.514 121.223 0.009 0.000 2.043 324 L HA -0.172 4.211 4.340 0.072 0.000 0.212 324 L C 2.300 179.231 176.870 0.102 0.000 1.075 324 L CA 2.356 57.219 54.840 0.039 0.000 0.752 324 L CB -0.795 41.326 42.059 0.103 0.000 0.891 324 L HN 0.423 nan 8.230 nan 0.000 0.432 325 L N -0.416 120.848 121.223 0.069 0.000 2.046 325 L HA -0.209 4.175 4.340 0.072 0.000 0.208 325 L C 2.465 179.393 176.870 0.097 0.000 1.077 325 L CA 1.999 56.896 54.840 0.094 0.000 0.747 325 L CB -0.760 41.317 42.059 0.029 0.000 0.896 325 L HN 0.385 nan 8.230 nan 0.000 0.432 326 E N -0.009 120.207 120.200 0.027 0.000 2.097 326 E HA -0.265 4.129 4.350 0.072 0.000 0.196 326 E C 2.113 178.680 176.600 -0.056 0.000 1.000 326 E CA 1.769 58.162 56.400 -0.010 0.000 0.804 326 E CB -0.102 29.581 29.700 -0.029 0.000 0.740 326 E HN 0.518 nan 8.360 nan 0.000 0.454 327 K N -0.989 119.325 120.400 -0.144 0.000 2.063 327 K HA -0.189 4.174 4.320 0.072 0.000 0.208 327 K C 2.092 178.570 176.600 -0.203 0.000 1.048 327 K CA 1.679 57.768 56.287 -0.331 0.000 0.928 327 K CB -0.311 31.790 32.500 -0.665 0.000 0.713 327 K HN 0.303 nan 8.250 nan 0.000 0.442 328 Y N 0.907 121.245 120.300 0.062 0.000 2.337 328 Y HA -0.031 4.553 4.550 0.056 0.000 0.293 328 Y C 2.075 177.971 175.900 -0.007 0.000 1.123 328 Y CA 0.415 58.539 58.100 0.039 0.000 1.201 328 Y CB -0.079 38.436 38.460 0.092 0.000 1.011 328 Y HN -0.065 nan 8.280 nan 0.000 0.545 329 L N -0.401 120.923 121.223 0.168 0.000 2.046 329 L HA -0.261 4.123 4.340 0.072 0.000 0.208 329 L C 2.672 179.612 176.870 0.117 0.000 1.077 329 L CA 1.761 56.693 54.840 0.154 0.000 0.747 329 L CB -0.853 41.251 42.059 0.074 0.000 0.896 329 L HN 0.315 nan 8.230 nan 0.000 0.432 330 S N 1.143 116.864 115.700 0.035 0.000 2.383 330 S HA -0.180 4.334 4.470 0.072 0.000 0.229 330 S C 1.797 176.397 174.600 0.001 0.000 1.030 330 S CA 1.520 59.725 58.200 0.008 0.000 1.002 330 S CB -0.594 62.579 63.200 -0.045 0.000 0.829 330 S HN 0.445 nan 8.310 nan 0.000 0.467 331 L N -0.435 120.757 121.223 -0.052 0.000 2.477 331 L HA 0.651 5.034 4.340 0.072 0.000 0.220 331 L C 2.379 179.240 176.870 -0.015 0.000 1.106 331 L CA 0.723 55.510 54.840 -0.088 0.000 0.851 331 L CB -1.092 40.859 42.059 -0.179 0.000 0.994 331 L HN 0.221 nan 8.230 nan 0.000 0.462 332 A N 0.195 123.055 122.820 0.067 0.000 1.972 332 A HA -0.154 4.209 4.320 0.072 0.000 0.219 332 A C 2.196 179.902 177.584 0.202 0.000 1.169 332 A CA 1.520 53.712 52.037 0.259 0.000 0.635 332 A CB -0.509 18.633 19.000 0.236 0.000 0.810 332 A HN 0.429 nan 8.150 nan 0.000 0.446 333 E N 0.521 120.828 120.200 0.178 0.000 2.265 333 E HA -0.096 4.298 4.350 0.072 0.000 0.196 333 E C 0.740 177.396 176.600 0.095 0.000 0.996 333 E CA 0.841 57.329 56.400 0.146 0.000 0.832 333 E CB -0.219 29.562 29.700 0.136 0.000 0.756 333 E HN 0.575 nan 8.360 nan 0.000 0.491 334 N N 0.709 119.463 118.700 0.089 0.000 2.313 334 N HA 0.019 4.802 4.740 0.072 0.000 0.207 334 N C -0.527 175.032 175.510 0.082 0.000 1.141 334 N CA 0.188 53.281 53.050 0.072 0.000 0.830 334 N CB 0.352 38.873 38.487 0.057 0.000 1.008 334 N HN 0.118 nan 8.380 nan 0.000 0.481 335 E N -0.873 119.379 120.200 0.087 0.000 2.250 335 E HA 0.219 4.613 4.350 0.072 0.000 0.269 335 E C 0.831 177.428 176.600 -0.005 0.000 1.018 335 E CA -0.065 56.371 56.400 0.061 0.000 0.873 335 E CB 1.448 31.190 29.700 0.070 0.000 1.134 335 E HN 0.222 nan 8.360 nan 0.000 0.403 336 T N -2.112 112.424 114.554 -0.029 0.000 3.087 336 T HA 0.086 4.479 4.350 0.072 0.000 0.237 336 T C 0.774 175.436 174.700 -0.063 0.000 0.990 336 T CA -0.010 62.074 62.100 -0.026 0.000 1.160 336 T CB 0.217 69.085 68.868 0.000 0.000 0.923 336 T HN 0.238 nan 8.240 nan 0.000 0.442 337 N N 0.906 119.515 118.700 -0.152 0.000 2.541 337 N HA 0.484 5.268 4.740 0.072 0.000 0.297 337 N C -1.250 173.758 175.510 -0.837 0.000 1.503 337 N CA -0.068 52.833 53.050 -0.248 0.000 0.919 337 N CB 1.527 39.952 38.487 -0.104 0.000 1.305 337 N HN 0.480 nan 8.380 nan 0.000 0.501 338 I N -0.351 119.740 120.570 -0.798 0.000 2.865 338 I HA 0.380 4.593 4.170 0.072 0.000 0.302 338 I C -1.109 174.501 176.117 -0.844 0.000 1.140 338 I CA -0.305 60.358 61.300 -1.061 0.000 1.021 338 I CB 2.471 39.918 38.000 -0.922 0.000 1.233 338 I HN -0.193 nan 8.210 nan 0.000 0.427 339 T N 5.890 119.920 114.554 -0.874 0.000 3.011 339 T HA 0.473 4.866 4.350 0.072 0.000 0.303 339 T C -0.937 173.407 174.700 -0.593 0.000 0.997 339 T CA -0.219 61.545 62.100 -0.560 0.000 1.007 339 T CB 0.526 69.292 68.868 -0.170 0.000 1.017 339 T HN 0.197 nan 8.240 nan 0.000 0.443 340 F N 3.178 122.933 119.950 -0.325 0.000 2.427 340 F HA 0.561 5.137 4.527 0.082 0.000 0.352 340 F C 0.855 176.720 175.800 0.108 0.000 1.100 340 F CA -0.541 57.397 58.000 -0.103 0.000 1.191 340 F CB 0.813 39.759 39.000 -0.090 0.000 1.128 340 F HN 0.348 nan 8.300 nan 0.000 0.533 341 V N 0.181 120.262 119.914 0.278 0.000 3.158 341 V HA 1.049 5.213 4.120 0.072 0.000 0.311 341 V C 0.022 176.220 176.094 0.173 0.000 1.181 341 V CA -0.560 61.874 62.300 0.224 0.000 1.054 341 V CB 1.083 32.995 31.823 0.148 0.000 1.085 341 V HN 1.325 nan 8.190 nan 0.000 0.446 342 G N 1.777 110.651 108.800 0.122 0.000 2.795 342 G HA2 -0.160 3.843 3.960 0.072 0.000 0.664 342 G HA3 -0.160 3.843 3.960 0.072 0.000 0.664 342 G C 0.366 175.317 174.900 0.084 0.000 1.381 342 G CA 0.671 45.813 45.100 0.070 0.000 0.853 342 G HN 1.844 nan 8.290 nan 0.000 0.545 343 R N -0.423 120.102 120.500 0.041 0.000 2.103 343 R HA -0.051 4.333 4.340 0.072 0.000 0.242 343 R C 2.394 178.779 176.300 0.141 0.000 1.142 343 R CA 2.153 58.285 56.100 0.054 0.000 0.960 343 R CB -0.412 29.874 30.300 -0.023 0.000 0.858 343 R HN 0.506 nan 8.270 nan 0.000 0.439 344 L N 0.533 121.822 121.223 0.110 0.000 2.131 344 L HA 0.110 4.494 4.340 0.072 0.000 0.206 344 L C 2.741 179.722 176.870 0.185 0.000 1.087 344 L CA 1.010 55.938 54.840 0.147 0.000 0.767 344 L CB -0.547 41.529 42.059 0.028 0.000 0.917 344 L HN 0.471 nan 8.230 nan 0.000 0.441 345 G N -0.430 108.480 108.800 0.184 0.000 2.422 345 G HA2 -0.209 3.794 3.960 0.072 0.000 0.218 345 G HA3 -0.209 3.794 3.960 0.072 0.000 0.218 345 G C 1.479 176.548 174.900 0.281 0.000 1.140 345 G CA 1.352 46.617 45.100 0.274 0.000 0.775 345 G HN 0.441 nan 8.290 nan 0.000 0.545 346 T N -5.343 109.356 114.554 0.242 0.000 3.091 346 T HA 0.186 4.580 4.350 0.072 0.000 0.277 346 T C 0.751 175.585 174.700 0.224 0.000 0.996 346 T CA -0.108 62.105 62.100 0.189 0.000 0.897 346 T CB -0.020 68.931 68.868 0.139 0.000 1.109 346 T HN 0.545 nan 8.240 nan 0.000 0.534 347 Y N 2.053 122.418 120.300 0.108 0.000 3.689 347 Y HA -0.247 4.316 4.550 0.022 0.000 0.221 347 Y C -0.399 175.551 175.900 0.084 0.000 1.247 347 Y CA -0.096 58.071 58.100 0.113 0.000 1.671 347 Y CB -2.015 36.487 38.460 0.070 0.000 1.521 347 Y HN 0.492 nan 8.280 nan 0.000 0.632 348 R N 0.261 120.775 120.500 0.024 0.000 2.803 348 R HA 0.464 4.847 4.340 0.072 0.000 0.276 348 R C -0.942 175.396 176.300 0.065 0.000 0.978 348 R CA -1.003 55.092 56.100 -0.009 0.000 0.939 348 R CB 1.605 31.928 30.300 0.039 0.000 1.179 348 R HN 0.220 nan 8.270 nan 0.000 0.472 349 Y N 2.402 122.713 120.300 0.018 0.000 2.359 349 Y HA 0.386 4.976 4.550 0.067 0.000 0.330 349 Y C -0.902 175.045 175.900 0.079 0.000 1.143 349 Y CA 0.057 58.213 58.100 0.093 0.000 1.318 349 Y CB 0.599 39.162 38.460 0.172 0.000 1.234 349 Y HN 0.337 nan 8.280 nan 0.000 0.522 350 L N 6.320 127.243 121.223 -0.500 0.000 2.505 350 L HA 0.280 4.664 4.340 0.072 0.000 0.266 350 L C -0.858 175.787 176.870 -0.375 0.000 0.954 350 L CA -1.054 53.652 54.840 -0.224 0.000 0.852 350 L CB 1.874 43.858 42.059 -0.124 0.000 1.282 350 L HN 0.662 nan 8.230 nan 0.000 0.403 351 D N 2.069 122.399 120.400 -0.117 0.000 2.384 351 D HA 0.188 4.872 4.640 0.072 0.000 0.244 351 D C 1.096 177.224 176.300 -0.287 0.000 1.251 351 D CA -0.189 53.705 54.000 -0.177 0.000 0.961 351 D CB 1.035 41.741 40.800 -0.157 0.000 1.116 351 D HN 0.500 nan 8.370 nan 0.000 0.484 352 M N 0.321 119.670 119.600 -0.418 0.000 2.086 352 M HA -0.165 4.359 4.480 0.072 0.000 0.261 352 M C 1.731 177.738 176.300 -0.487 0.000 1.067 352 M CA 1.353 56.365 55.300 -0.481 0.000 1.116 352 M CB -0.355 31.932 32.600 -0.521 0.000 1.348 352 M HN 0.416 nan 8.290 nan 0.000 0.407 353 D N 0.406 120.427 120.400 -0.631 0.000 2.097 353 D HA -0.129 4.554 4.640 0.072 0.000 0.195 353 D C 1.895 178.098 176.300 -0.162 0.000 0.989 353 D CA 1.439 55.252 54.000 -0.312 0.000 0.827 353 D CB -0.907 39.693 40.800 -0.332 0.000 0.966 353 D HN 0.246 nan 8.370 nan 0.000 0.456 354 V N 1.151 120.970 119.914 -0.159 0.000 2.392 354 V HA -0.227 3.937 4.120 0.072 0.000 0.249 354 V C 2.753 178.803 176.094 -0.073 0.000 1.059 354 V CA 2.185 64.442 62.300 -0.072 0.000 1.051 354 V CB -0.889 30.916 31.823 -0.030 0.000 0.658 354 V HN 0.325 nan 8.190 nan 0.000 0.455 355 T N 0.058 114.546 114.554 -0.110 0.000 2.777 355 T HA -0.087 4.307 4.350 0.072 0.000 0.266 355 T C 1.819 176.476 174.700 -0.070 0.000 1.040 355 T CA 1.630 63.686 62.100 -0.073 0.000 1.141 355 T CB -0.246 68.579 68.868 -0.071 0.000 0.868 355 T HN 0.346 nan 8.240 nan 0.000 0.444 356 I N 1.260 121.755 120.570 -0.125 0.000 2.286 356 I HA -0.159 4.054 4.170 0.072 0.000 0.248 356 I C 2.809 178.846 176.117 -0.134 0.000 1.115 356 I CA 1.001 62.221 61.300 -0.132 0.000 1.392 356 I CB -0.366 37.539 38.000 -0.160 0.000 1.065 356 I HN 0.182 nan 8.210 nan 0.000 0.418 357 A N 0.196 122.961 122.820 -0.091 0.000 1.933 357 A HA -0.209 4.154 4.320 0.072 0.000 0.218 357 A C 2.218 179.769 177.584 -0.055 0.000 1.175 357 A CA 1.578 53.574 52.037 -0.068 0.000 0.628 357 A CB -0.492 18.492 19.000 -0.027 0.000 0.814 357 A HN 0.434 nan 8.150 nan 0.000 0.444 358 E N -0.414 119.763 120.200 -0.038 0.000 2.152 358 E HA -0.033 4.360 4.350 0.072 0.000 0.192 358 E C 2.264 178.848 176.600 -0.028 0.000 0.983 358 E CA 0.723 57.116 56.400 -0.012 0.000 0.818 358 E CB -0.211 29.497 29.700 0.013 0.000 0.758 358 E HN 0.620 nan 8.360 nan 0.000 0.467 359 A N 1.145 123.929 122.820 -0.059 0.000 1.930 359 A HA -0.122 4.241 4.320 0.072 0.000 0.217 359 A C 2.149 179.656 177.584 -0.128 0.000 1.175 359 A CA 0.827 52.806 52.037 -0.096 0.000 0.627 359 A CB -0.490 18.453 19.000 -0.095 0.000 0.815 359 A HN 0.123 nan 8.150 nan 0.000 0.443 360 L N -0.900 120.239 121.223 -0.140 0.000 2.046 360 L HA -0.182 4.201 4.340 0.072 0.000 0.208 360 L C 2.612 179.437 176.870 -0.074 0.000 1.077 360 L CA 1.762 56.520 54.840 -0.137 0.000 0.747 360 L CB -0.385 41.576 42.059 -0.163 0.000 0.896 360 L HN 0.312 nan 8.230 nan 0.000 0.432 361 K N 0.050 120.422 120.400 -0.047 0.000 2.097 361 K HA -0.113 4.251 4.320 0.072 0.000 0.205 361 K C 1.965 178.567 176.600 0.003 0.000 1.050 361 K CA 1.781 58.062 56.287 -0.011 0.000 0.938 361 K CB -0.467 32.037 32.500 0.007 0.000 0.718 361 K HN 0.100 nan 8.250 nan 0.000 0.442 362 T N 0.207 114.754 114.554 -0.011 0.000 2.812 362 T HA -0.014 4.380 4.350 0.072 0.000 0.264 362 T C 1.766 176.457 174.700 -0.013 0.000 1.042 362 T CA 1.256 63.366 62.100 0.017 0.000 1.140 362 T CB -0.390 68.486 68.868 0.013 0.000 0.870 362 T HN 0.347 nan 8.240 nan 0.000 0.445 363 A N 1.447 124.202 122.820 -0.108 0.000 1.933 363 A HA -0.145 4.218 4.320 0.072 0.000 0.218 363 A C 2.214 179.805 177.584 0.013 0.000 1.175 363 A CA 1.880 53.858 52.037 -0.098 0.000 0.628 363 A CB -0.590 18.325 19.000 -0.141 0.000 0.814 363 A HN 0.616 nan 8.150 nan 0.000 0.444 364 E N -0.031 120.171 120.200 0.004 0.000 2.038 364 E HA -0.158 4.236 4.350 0.072 0.000 0.195 364 E C 1.882 178.504 176.600 0.036 0.000 1.000 364 E CA 1.743 58.154 56.400 0.018 0.000 0.803 364 E CB -0.175 29.530 29.700 0.009 0.000 0.750 364 E HN 0.309 nan 8.360 nan 0.000 0.448 365 V N 0.545 120.492 119.914 0.054 0.000 2.407 365 V HA -0.244 3.919 4.120 0.072 0.000 0.248 365 V C 2.174 178.321 176.094 0.088 0.000 1.055 365 V CA 1.985 64.325 62.300 0.066 0.000 1.049 365 V CB -0.681 31.190 31.823 0.079 0.000 0.662 365 V HN 0.426 nan 8.190 nan 0.000 0.455 366 Y N -0.190 120.101 120.300 -0.015 0.000 2.457 366 Y HA 0.014 4.607 4.550 0.073 0.000 0.292 366 Y C 1.969 177.838 175.900 -0.051 0.000 1.125 366 Y CA 1.082 59.158 58.100 -0.041 0.000 1.254 366 Y CB 0.019 38.491 38.460 0.020 0.000 1.012 366 Y HN 0.156 nan 8.280 nan 0.000 0.555 367 L N -0.457 120.726 121.223 -0.067 0.000 2.084 367 L HA -0.152 4.231 4.340 0.072 0.000 0.202 367 L C 2.068 178.875 176.870 -0.105 0.000 1.074 367 L CA 1.040 55.806 54.840 -0.123 0.000 0.757 367 L CB -0.748 41.309 42.059 -0.003 0.000 0.918 367 L HN 0.072 nan 8.230 nan 0.000 0.444 368 N N 0.239 118.912 118.700 -0.046 0.000 2.182 368 N HA -0.219 4.565 4.740 0.072 0.000 0.192 368 N C 1.960 177.435 175.510 -0.059 0.000 1.007 368 N CA 1.859 54.889 53.050 -0.034 0.000 0.873 368 N CB -0.299 38.183 38.487 -0.007 0.000 0.998 368 N HN 0.400 nan 8.380 nan 0.000 0.436 369 S N -0.902 114.739 115.700 -0.099 0.000 2.528 369 S HA 0.162 4.676 4.470 0.072 0.000 0.219 369 S C 1.869 176.374 174.600 -0.159 0.000 0.985 369 S CA -0.114 58.023 58.200 -0.104 0.000 0.914 369 S CB -0.073 63.082 63.200 -0.076 0.000 0.776 369 S HN 0.202 nan 8.310 nan 0.000 0.526 370 L N 1.973 123.051 121.223 -0.242 0.000 2.068 370 L HA -0.020 4.363 4.340 0.072 0.000 0.204 370 L C 3.185 179.997 176.870 -0.097 0.000 1.076 370 L CA 1.627 56.342 54.840 -0.208 0.000 0.753 370 L CB -1.197 40.698 42.059 -0.273 0.000 0.910 370 L HN 0.562 nan 8.230 nan 0.000 0.439 371 T N -3.766 110.744 114.554 -0.074 0.000 2.946 371 T HA -0.164 4.229 4.350 0.072 0.000 0.271 371 T C 0.982 175.664 174.700 -0.030 0.000 1.104 371 T CA 1.380 63.458 62.100 -0.037 0.000 1.114 371 T CB -0.255 68.599 68.868 -0.023 0.000 0.867 371 T HN 0.241 nan 8.240 nan 0.000 0.513 372 D N 0.696 121.074 120.400 -0.038 0.000 2.440 372 D HA 0.161 4.845 4.640 0.072 0.000 0.216 372 D C 0.406 176.693 176.300 -0.022 0.000 1.150 372 D CA -0.230 53.755 54.000 -0.024 0.000 0.832 372 D CB -0.456 40.333 40.800 -0.018 0.000 0.992 372 D HN 0.233 nan 8.370 nan 0.000 0.502 373 N N 2.548 121.229 118.700 -0.031 0.000 2.700 373 N HA -0.199 4.584 4.740 0.072 0.000 0.265 373 N C -0.579 174.922 175.510 -0.014 0.000 0.975 373 N CA 0.703 53.738 53.050 -0.023 0.000 0.800 373 N CB -0.392 38.088 38.487 -0.011 0.000 0.908 373 N HN 0.301 nan 8.380 nan 0.000 0.551 374 Q N -0.085 119.704 119.800 -0.019 0.000 2.418 374 Q HA 0.644 5.027 4.340 0.072 0.000 0.276 374 Q C -2.243 173.758 176.000 0.001 0.000 1.081 374 Q CA -1.398 54.402 55.803 -0.005 0.000 0.864 374 Q CB 0.818 29.555 28.738 -0.002 0.000 1.384 374 Q HN 0.270 nan 8.270 nan 0.000 0.467 375 P HA 0.265 nan 4.420 nan 0.000 0.292 375 P C -0.853 176.467 177.300 0.035 0.000 1.287 375 P CA -0.654 62.464 63.100 0.029 0.000 0.800 375 P CB 0.504 32.224 31.700 0.033 0.000 0.945 376 M N 6.454 126.082 119.600 0.047 0.000 2.251 376 M HA 0.242 4.766 4.480 0.072 0.000 0.346 376 M C -2.152 174.179 176.300 0.052 0.000 1.499 376 M CA -1.950 53.378 55.300 0.048 0.000 1.128 376 M CB -0.223 32.386 32.600 0.015 0.000 1.809 376 M HN 0.215 nan 8.290 nan 0.000 0.464 377 P HA 0.055 nan 4.420 nan 0.000 0.274 377 P C 0.275 177.566 177.300 -0.014 0.000 1.260 377 P CA -0.380 62.744 63.100 0.041 0.000 0.793 377 P CB 0.539 32.285 31.700 0.076 0.000 1.048 378 V N -1.306 118.558 119.914 -0.083 0.000 2.649 378 V HA 0.008 4.171 4.120 0.072 0.000 0.248 378 V C 0.827 176.601 176.094 -0.533 0.000 1.054 378 V CA 1.364 63.467 62.300 -0.328 0.000 1.073 378 V CB -0.855 30.751 31.823 -0.361 0.000 0.699 378 V HN 0.348 nan 8.190 nan 0.000 0.463 379 F N 0.028 120.051 119.950 0.122 0.000 2.508 379 F HA 0.436 5.011 4.527 0.080 0.000 0.325 379 F C 1.000 176.860 175.800 0.099 0.000 1.090 379 F CA -0.429 57.646 58.000 0.124 0.000 0.945 379 F CB 1.791 40.864 39.000 0.123 0.000 1.156 379 F HN -0.164 nan 8.300 nan 0.000 0.463 380 T N -1.050 113.675 114.554 0.285 0.000 3.176 380 T HA 0.440 4.834 4.350 0.072 0.000 0.263 380 T C -0.332 174.463 174.700 0.159 0.000 1.021 380 T CA -0.273 61.938 62.100 0.185 0.000 0.905 380 T CB -0.257 68.697 68.868 0.144 0.000 1.057 380 T HN 0.381 nan 8.240 nan 0.000 0.558 381 V N 1.302 121.327 119.914 0.186 0.000 3.188 381 V HA 0.725 4.888 4.120 0.072 0.000 0.305 381 V C -0.865 175.277 176.094 0.080 0.000 1.232 381 V CA -0.777 61.592 62.300 0.115 0.000 1.043 381 V CB 2.449 34.334 31.823 0.104 0.000 1.068 381 V HN 0.580 nan 8.190 nan 0.000 0.439 382 S N 2.350 118.072 115.700 0.036 0.000 2.545 382 S HA 0.570 5.083 4.470 0.072 0.000 0.275 382 S C -0.095 174.468 174.600 -0.062 0.000 1.299 382 S CA -0.023 58.175 58.200 -0.003 0.000 1.048 382 S CB 1.484 64.690 63.200 0.009 0.000 0.938 382 S HN 0.855 nan 8.310 nan 0.000 0.496 383 V N 2.203 122.041 119.914 -0.126 0.000 3.359 383 V HA 0.340 4.503 4.120 0.072 0.000 0.270 383 V C 1.416 177.443 176.094 -0.111 0.000 1.583 383 V CA 0.356 62.544 62.300 -0.186 0.000 1.019 383 V CB -0.244 31.289 31.823 -0.483 0.000 0.831 383 V HN 0.995 nan 8.190 nan 0.000 0.426 384 G N 0.000 108.756 108.800 -0.074 0.000 5.446 384 G HA2 0.000 4.003 3.960 0.072 0.000 0.244 384 G HA3 0.000 4.003 3.960 0.072 0.000 0.244 384 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925