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 1vz8_1_C DATA FIRST_RESID 8 DATA SEQUENCE TPRGFVVHTA PVGLADDGRD DFTVLASTAP ATVSAVFTRS RFAGPSVVLC DATA SEQUENCE REAVADGQAR GVVVLARNAN VATGLEGEEN AREVREAVAR ALGLPEGEXL DATA SEQUENCE IASTGVIGRQ YPXESIREHL KTLEXXXXXX XFDRAARAIX TTDTRPKEVR DATA SEQUENCE VSVGGATLVG IAKGVGXLEP DXATLLTFFA TDARLDPAEQ DRLFRRVXDR DATA SEQUENCE TFNAVSIDTD TSTSDTAVLF ANGLAGEVDA GEFEEALHTA ALALVKDIAS DATA SEQUENCE DGEGAAKLIE VQVTGARDDA QAKRVGKTVV NSPLVKTAVH GCDPNWGRVA DATA SEQUENCE XAIGKCSDDT DIDQERVTIR FGEVEVYPPX XXXXXXDDAL RAAVAEHLRG DATA SEQUENCE DEVVIGIDLA IADGAFTVYG CDLTEGYVRL NSEYTT 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.817 174.700 0.196 0.000 1.109 8 T CA 0.000 62.202 62.100 0.170 0.000 1.349 8 T CB 0.000 68.936 68.868 0.114 0.000 0.612 9 P HA 0.611 nan 4.420 nan 0.000 0.297 9 P C -0.114 177.321 177.300 0.224 0.000 1.319 9 P CA -0.177 63.127 63.100 0.341 0.000 0.810 9 P CB 0.531 32.585 31.700 0.591 0.000 0.947 10 R N 1.645 122.173 120.500 0.046 0.000 2.489 10 R HA 0.451 4.796 4.340 0.009 0.000 0.287 10 R C 1.392 177.469 176.300 -0.371 0.000 1.053 10 R CA 0.400 56.444 56.100 -0.093 0.000 1.036 10 R CB -1.399 28.861 30.300 -0.067 0.000 0.966 10 R HN 0.887 nan 8.270 nan 0.000 0.432 11 G N 0.313 108.898 108.800 -0.358 0.000 2.238 11 G HA2 -0.124 3.841 3.960 0.009 0.000 0.217 11 G HA3 -0.124 3.841 3.960 0.009 0.000 0.217 11 G C -0.214 174.361 174.900 -0.542 0.000 0.996 11 G CA 0.094 44.872 45.100 -0.537 0.000 0.632 11 G HN 0.832 nan 8.290 nan 0.000 0.503 12 F N 1.423 121.380 119.950 0.011 0.000 2.436 12 F HA 0.692 5.225 4.527 0.009 0.000 0.340 12 F C 0.582 176.286 175.800 -0.159 0.000 1.113 12 F CA -1.175 56.789 58.000 -0.059 0.000 1.022 12 F CB 1.948 40.968 39.000 0.034 0.000 1.128 12 F HN 0.279 nan 8.300 nan 0.000 0.466 13 V N 0.470 120.378 119.914 -0.009 0.000 2.769 13 V HA 0.872 4.997 4.120 0.009 0.000 0.312 13 V C -0.788 175.208 176.094 -0.163 0.000 1.058 13 V CA -1.015 61.231 62.300 -0.091 0.000 0.952 13 V CB 1.704 33.497 31.823 -0.051 0.000 1.019 13 V HN 0.489 nan 8.190 nan 0.000 0.445 14 V N 3.012 122.820 119.914 -0.176 0.000 2.409 14 V HA 0.406 4.531 4.120 0.009 0.000 0.290 14 V C -0.581 175.497 176.094 -0.026 0.000 1.017 14 V CA -0.353 61.846 62.300 -0.168 0.000 0.841 14 V CB 0.982 32.635 31.823 -0.283 0.000 1.003 14 V HN 1.115 nan 8.190 nan 0.000 0.426 15 H N 3.484 122.515 119.070 -0.064 0.000 2.502 15 H HA 0.761 5.322 4.556 0.008 0.000 0.327 15 H C -0.000 175.355 175.328 0.045 0.000 1.099 15 H CA 0.208 56.266 56.048 0.016 0.000 1.323 15 H CB 1.525 31.328 29.762 0.068 0.000 1.450 15 H HN 0.793 nan 8.280 nan 0.000 0.502 16 T N 2.238 116.491 114.554 -0.502 0.000 2.956 16 T HA 0.812 5.167 4.350 0.009 0.000 0.312 16 T C -1.086 173.380 174.700 -0.391 0.000 1.151 16 T CA -0.370 61.537 62.100 -0.320 0.000 1.024 16 T CB 1.376 70.159 68.868 -0.141 0.000 1.140 16 T HN 0.953 nan 8.240 nan 0.000 0.473 17 A N 2.824 125.528 122.820 -0.193 0.000 2.590 17 A HA 0.824 5.149 4.320 0.009 0.000 0.294 17 A C -3.314 174.195 177.584 -0.125 0.000 1.046 17 A CA -1.437 50.482 52.037 -0.197 0.000 0.684 17 A CB 1.285 20.082 19.000 -0.339 0.000 1.279 17 A HN 0.677 nan 8.150 nan 0.000 0.415 18 P HA 0.334 nan 4.420 nan 0.000 0.281 18 P C -0.061 177.133 177.300 -0.176 0.000 1.286 18 P CA 0.094 63.131 63.100 -0.105 0.000 0.772 18 P CB 1.208 32.860 31.700 -0.079 0.000 0.862 19 V N 2.562 122.410 119.914 -0.110 0.000 3.214 19 V HA 0.255 4.380 4.120 0.009 0.000 0.330 19 V C 1.619 177.683 176.094 -0.051 0.000 1.403 19 V CA 0.389 62.603 62.300 -0.142 0.000 1.143 19 V CB -0.431 31.290 31.823 -0.170 0.000 1.098 19 V HN 0.851 nan 8.190 nan 0.000 0.463 20 G N 1.208 109.994 108.800 -0.024 0.000 2.305 20 G HA2 -0.292 3.673 3.960 0.009 0.000 0.287 20 G HA3 -0.292 3.673 3.960 0.009 0.000 0.287 20 G C 0.721 175.644 174.900 0.039 0.000 1.036 20 G CA 0.817 45.920 45.100 0.005 0.000 0.887 20 G HN 0.519 nan 8.290 nan 0.000 0.505 21 L N -1.106 120.157 121.223 0.067 0.000 2.191 21 L HA 0.228 4.573 4.340 0.009 0.000 0.212 21 L C 1.863 178.788 176.870 0.092 0.000 1.103 21 L CA 1.492 56.398 54.840 0.111 0.000 0.769 21 L CB -0.273 41.878 42.059 0.155 0.000 0.908 21 L HN 0.670 nan 8.230 nan 0.000 0.438 22 A N -1.139 121.721 122.820 0.067 0.000 2.423 22 A HA 0.389 4.714 4.320 0.009 0.000 0.304 22 A C -1.060 176.546 177.584 0.038 0.000 1.104 22 A CA -0.537 51.532 52.037 0.054 0.000 0.757 22 A CB 1.193 20.227 19.000 0.056 0.000 1.313 22 A HN 0.005 nan 8.150 nan 0.000 0.423 23 D N 1.099 121.518 120.400 0.031 0.000 2.631 23 D HA 0.314 4.959 4.640 0.009 0.000 0.227 23 D C -0.184 176.127 176.300 0.019 0.000 1.146 23 D CA 0.324 54.337 54.000 0.021 0.000 1.009 23 D CB 0.264 41.074 40.800 0.017 0.000 1.057 23 D HN 0.464 nan 8.370 nan 0.000 0.509 24 D N 0.648 121.058 120.400 0.016 0.000 2.530 24 D HA 0.082 4.727 4.640 0.009 0.000 0.290 24 D C 1.441 177.745 176.300 0.006 0.000 1.398 24 D CA 0.236 54.245 54.000 0.014 0.000 0.848 24 D CB -0.566 40.247 40.800 0.022 0.000 1.279 24 D HN 0.328 nan 8.370 nan 0.000 0.483 25 G N 1.453 110.253 108.800 -0.001 0.000 2.205 25 G HA2 -0.382 3.583 3.960 0.009 0.000 0.269 25 G HA3 -0.382 3.583 3.960 0.009 0.000 0.269 25 G C 0.501 175.393 174.900 -0.013 0.000 0.977 25 G CA 0.643 45.735 45.100 -0.013 0.000 0.652 25 G HN 0.596 nan 8.290 nan 0.000 0.539 26 R N 0.983 121.482 120.500 -0.001 0.000 2.738 26 R HA 0.194 4.540 4.340 0.009 0.000 0.268 26 R C -0.687 175.612 176.300 -0.003 0.000 1.062 26 R CA -0.227 55.873 56.100 0.001 0.000 1.158 26 R CB 0.057 30.364 30.300 0.012 0.000 1.046 26 R HN 0.092 nan 8.270 nan 0.000 0.493 27 D N 1.716 122.113 120.400 -0.005 0.000 2.346 27 D HA 0.016 4.661 4.640 0.009 0.000 0.260 27 D C 0.141 176.454 176.300 0.022 0.000 1.252 27 D CA 0.391 54.386 54.000 -0.008 0.000 0.895 27 D CB 0.704 41.492 40.800 -0.021 0.000 1.097 27 D HN 0.433 nan 8.370 nan 0.000 0.489 28 D N 2.046 122.476 120.400 0.050 0.000 2.527 28 D HA 0.007 4.652 4.640 0.009 0.000 0.224 28 D C -0.138 176.244 176.300 0.137 0.000 1.217 28 D CA -0.391 53.658 54.000 0.082 0.000 0.819 28 D CB -0.292 40.559 40.800 0.084 0.000 1.061 28 D HN 0.171 nan 8.370 nan 0.000 0.515 29 F N 1.798 121.726 119.950 -0.036 0.000 2.477 29 F HA 0.508 5.039 4.527 0.008 0.000 0.335 29 F C -1.031 174.747 175.800 -0.037 0.000 1.130 29 F CA -0.098 57.892 58.000 -0.017 0.000 0.948 29 F CB 2.058 41.055 39.000 -0.005 0.000 1.154 29 F HN -0.321 nan 8.300 nan 0.000 0.439 30 T N 5.411 119.743 114.554 -0.369 0.000 2.881 30 T HA 0.645 5.001 4.350 0.009 0.000 0.290 30 T C -1.135 173.381 174.700 -0.307 0.000 1.000 30 T CA -0.677 61.286 62.100 -0.228 0.000 0.978 30 T CB 1.748 70.540 68.868 -0.126 0.000 0.997 30 T HN 0.292 nan 8.240 nan 0.000 0.443 31 V N 3.477 123.316 119.914 -0.125 0.000 2.680 31 V HA 0.744 4.869 4.120 0.009 0.000 0.309 31 V C -1.009 175.014 176.094 -0.119 0.000 1.052 31 V CA -0.912 61.322 62.300 -0.110 0.000 0.908 31 V CB 1.951 33.804 31.823 0.049 0.000 1.001 31 V HN 0.726 nan 8.190 nan 0.000 0.431 32 L N 3.689 124.803 121.223 -0.183 0.000 2.438 32 L HA 0.981 5.326 4.340 0.009 0.000 0.270 32 L C -0.374 176.350 176.870 -0.243 0.000 0.972 32 L CA -0.251 54.460 54.840 -0.215 0.000 0.831 32 L CB 1.408 43.319 42.059 -0.248 0.000 1.273 32 L HN 0.907 nan 8.230 nan 0.000 0.405 33 A N 2.771 125.485 122.820 -0.176 0.000 2.587 33 A HA 0.856 5.181 4.320 0.009 0.000 0.293 33 A C -1.347 176.237 177.584 0.000 0.000 1.087 33 A CA -0.349 51.593 52.037 -0.159 0.000 0.692 33 A CB 1.839 20.769 19.000 -0.117 0.000 1.291 33 A HN 0.730 nan 8.150 nan 0.000 0.407 34 S N -0.782 114.920 115.700 0.003 0.000 2.537 34 S HA 0.498 4.973 4.470 0.009 0.000 0.301 34 S C 1.344 175.909 174.600 -0.060 0.000 1.092 34 S CA 0.315 58.553 58.200 0.064 0.000 1.048 34 S CB 1.058 64.347 63.200 0.148 0.000 1.053 34 S HN 1.430 nan 8.310 nan 0.000 0.501 35 T N 1.829 116.310 114.554 -0.122 0.000 2.897 35 T HA 0.204 4.559 4.350 0.009 0.000 0.271 35 T C 0.780 175.431 174.700 -0.081 0.000 1.084 35 T CA 0.908 62.946 62.100 -0.103 0.000 1.123 35 T CB -0.324 68.468 68.868 -0.127 0.000 0.865 35 T HN 0.831 nan 8.240 nan 0.000 0.496 36 A N 1.226 123.998 122.820 -0.080 0.000 2.475 36 A HA 0.813 5.138 4.320 0.009 0.000 0.281 36 A C -2.899 174.671 177.584 -0.023 0.000 1.263 36 A CA -2.193 49.814 52.037 -0.050 0.000 0.776 36 A CB 0.486 19.454 19.000 -0.053 0.000 1.347 36 A HN 0.165 nan 8.150 nan 0.000 0.443 37 P HA 0.542 nan 4.420 nan 0.000 0.274 37 P C -0.924 176.401 177.300 0.041 0.000 1.237 37 P CA 0.101 63.210 63.100 0.015 0.000 0.793 37 P CB 1.206 32.914 31.700 0.014 0.000 0.977 38 A N 0.489 123.356 122.820 0.079 0.000 2.486 38 A HA 0.606 4.931 4.320 0.009 0.000 0.300 38 A C -0.443 177.228 177.584 0.145 0.000 1.048 38 A CA -0.533 51.583 52.037 0.132 0.000 0.696 38 A CB 0.582 19.711 19.000 0.215 0.000 1.278 38 A HN 0.524 nan 8.150 nan 0.000 0.405 39 T N -0.221 114.398 114.554 0.108 0.000 2.888 39 T HA 0.409 4.764 4.350 0.009 0.000 0.301 39 T C -0.062 174.687 174.700 0.082 0.000 1.001 39 T CA -0.198 61.943 62.100 0.069 0.000 1.147 39 T CB 0.919 69.801 68.868 0.024 0.000 0.931 39 T HN 1.659 nan 8.240 nan 0.000 0.541 40 V N 2.728 122.664 119.914 0.038 0.000 2.447 40 V HA 0.528 4.653 4.120 0.009 0.000 0.292 40 V C -0.592 175.398 176.094 -0.173 0.000 1.021 40 V CA -0.525 61.742 62.300 -0.055 0.000 0.850 40 V CB 1.729 33.583 31.823 0.051 0.000 1.005 40 V HN 1.068 nan 8.190 nan 0.000 0.426 41 S N 5.708 121.182 115.700 -0.378 0.000 2.442 41 S HA 0.927 5.402 4.470 0.009 0.000 0.297 41 S C -0.068 174.014 174.600 -0.863 0.000 1.131 41 S CA 0.025 57.939 58.200 -0.476 0.000 1.092 41 S CB 1.482 64.395 63.200 -0.478 0.000 0.998 41 S HN 1.439 nan 8.310 nan 0.000 0.478 42 A N 2.331 124.928 122.820 -0.371 0.000 2.574 42 A HA 0.820 5.145 4.320 0.009 0.000 0.297 42 A C -0.787 176.592 177.584 -0.342 0.000 1.062 42 A CA -0.848 50.980 52.037 -0.348 0.000 0.686 42 A CB 1.145 19.941 19.000 -0.341 0.000 1.285 42 A HN 1.056 nan 8.150 nan 0.000 0.403 43 V N -1.273 118.292 119.914 -0.581 0.000 2.962 43 V HA 1.015 5.140 4.120 0.009 0.000 0.313 43 V C -0.928 174.514 176.094 -1.086 0.000 1.099 43 V CA -1.024 60.898 62.300 -0.629 0.000 0.971 43 V CB 1.314 32.987 31.823 -0.249 0.000 1.028 43 V HN 0.892 nan 8.190 nan 0.000 0.430 44 F N -0.607 119.368 119.950 0.041 0.000 2.643 44 F HA 0.733 5.266 4.527 0.009 0.000 0.314 44 F C 0.677 176.489 175.800 0.020 0.000 1.096 44 F CA -0.597 57.419 58.000 0.026 0.000 0.953 44 F CB 1.689 40.710 39.000 0.035 0.000 1.345 44 F HN 0.808 nan 8.300 nan 0.000 0.468 45 T N -0.135 114.549 114.554 0.217 0.000 2.595 45 T HA 0.161 4.516 4.350 0.009 0.000 0.339 45 T C 0.720 175.495 174.700 0.125 0.000 1.059 45 T CA 0.441 62.619 62.100 0.130 0.000 1.035 45 T CB 0.385 69.320 68.868 0.112 0.000 1.003 45 T HN 0.728 nan 8.240 nan 0.000 0.540 46 R N 0.206 120.760 120.500 0.089 0.000 2.549 46 R HA 0.226 4.571 4.340 0.009 0.000 0.399 46 R C 0.437 176.779 176.300 0.070 0.000 0.964 46 R CA -0.281 55.864 56.100 0.075 0.000 1.173 46 R CB 0.347 30.683 30.300 0.060 0.000 1.535 46 R HN 0.580 nan 8.270 nan 0.000 0.551 47 S N 0.916 116.666 115.700 0.084 0.000 2.553 47 S HA -0.058 4.417 4.470 0.009 0.000 0.293 47 S C 1.403 176.067 174.600 0.106 0.000 1.296 47 S CA 0.033 58.296 58.200 0.106 0.000 1.046 47 S CB 0.541 63.820 63.200 0.131 0.000 0.810 47 S HN 0.224 nan 8.310 nan 0.000 0.505 48 R N 2.638 123.215 120.500 0.128 0.000 2.237 48 R HA 0.005 4.351 4.340 0.009 0.000 0.219 48 R C 0.517 176.817 176.300 0.000 0.000 1.080 48 R CA 0.995 57.132 56.100 0.061 0.000 0.995 48 R CB -0.425 29.921 30.300 0.077 0.000 0.875 48 R HN 0.674 nan 8.270 nan 0.000 0.462 49 F N 0.491 120.446 119.950 0.010 0.000 2.730 49 F HA 0.334 4.861 4.527 0.000 0.000 0.295 49 F C 0.783 176.586 175.800 0.006 0.000 1.143 49 F CA -0.645 57.358 58.000 0.006 0.000 1.367 49 F CB 0.044 39.047 39.000 0.006 0.000 0.970 49 F HN -0.155 nan 8.300 nan 0.000 0.514 50 A N 0.576 123.463 122.820 0.112 0.000 2.561 50 A HA 0.408 4.734 4.320 0.009 0.000 0.234 50 A C 1.005 178.621 177.584 0.052 0.000 1.055 50 A CA 0.471 52.555 52.037 0.079 0.000 0.756 50 A CB -0.269 18.760 19.000 0.048 0.000 0.986 50 A HN 0.414 nan 8.150 nan 0.000 0.505 51 G N 1.731 110.561 108.800 0.050 0.000 2.476 51 G HA2 0.476 4.441 3.960 0.009 0.000 0.269 51 G HA3 0.476 4.441 3.960 0.009 0.000 0.269 51 G C -0.899 174.000 174.900 -0.001 0.000 1.195 51 G CA -0.862 44.254 45.100 0.027 0.000 0.843 51 G HN 0.532 nan 8.290 nan 0.000 0.545 52 P HA -0.215 nan 4.420 nan 0.000 0.218 52 P C 1.820 179.111 177.300 -0.016 0.000 1.152 52 P CA 1.804 64.895 63.100 -0.015 0.000 0.857 52 P CB 0.101 31.797 31.700 -0.006 0.000 0.787 53 S N 0.359 116.059 115.700 0.001 0.000 2.359 53 S HA -0.139 4.336 4.470 0.009 0.000 0.223 53 S C 2.227 176.801 174.600 -0.044 0.000 1.039 53 S CA 1.735 59.943 58.200 0.014 0.000 1.042 53 S CB -1.663 61.567 63.200 0.051 0.000 0.915 53 S HN 0.024 nan 8.310 nan 0.000 0.439 54 V N 1.905 121.780 119.914 -0.064 0.000 2.287 54 V HA -0.182 3.944 4.120 0.009 0.000 0.248 54 V C 2.450 178.375 176.094 -0.282 0.000 1.053 54 V CA 1.683 63.877 62.300 -0.177 0.000 1.027 54 V CB -0.990 30.785 31.823 -0.080 0.000 0.646 54 V HN 0.377 nan 8.190 nan 0.000 0.447 55 V N 0.008 119.829 119.914 -0.156 0.000 2.255 55 V HA -0.289 3.836 4.120 0.009 0.000 0.247 55 V C 2.357 178.363 176.094 -0.148 0.000 1.051 55 V CA 2.210 64.426 62.300 -0.139 0.000 1.018 55 V CB -0.721 31.058 31.823 -0.074 0.000 0.641 55 V HN 0.458 nan 8.190 nan 0.000 0.445 56 L N -0.679 120.482 121.223 -0.104 0.000 2.081 56 L HA -0.274 4.071 4.340 0.009 0.000 0.212 56 L C 2.654 179.461 176.870 -0.105 0.000 1.080 56 L CA 1.698 56.495 54.840 -0.072 0.000 0.754 56 L CB -1.009 41.033 42.059 -0.029 0.000 0.893 56 L HN 0.414 nan 8.230 nan 0.000 0.433 57 C N -0.645 118.532 119.300 -0.204 0.000 2.453 57 C HA -0.095 4.371 4.460 0.009 0.000 0.277 57 C C 2.957 177.769 174.990 -0.298 0.000 1.262 57 C CA 0.222 59.083 59.018 -0.262 0.000 1.718 57 C CB -0.873 26.561 27.740 -0.510 0.000 2.031 57 C HN 0.433 nan 8.230 nan 0.000 0.480 58 R N 1.107 121.328 120.500 -0.464 0.000 2.112 58 R HA -0.172 4.174 4.340 0.009 0.000 0.242 58 R C 1.998 178.270 176.300 -0.046 0.000 1.137 58 R CA 1.781 57.746 56.100 -0.225 0.000 0.944 58 R CB -0.785 29.407 30.300 -0.180 0.000 0.857 58 R HN 0.703 nan 8.270 nan 0.000 0.435 59 E N 0.241 120.409 120.200 -0.054 0.000 2.051 59 E HA -0.138 4.217 4.350 0.009 0.000 0.192 59 E C 2.104 178.710 176.600 0.011 0.000 0.991 59 E CA 1.086 57.480 56.400 -0.011 0.000 0.799 59 E CB -0.206 29.484 29.700 -0.017 0.000 0.748 59 E HN 0.346 nan 8.360 nan 0.000 0.449 60 A N 1.517 124.341 122.820 0.006 0.000 1.917 60 A HA -0.198 4.127 4.320 0.009 0.000 0.219 60 A C 2.567 180.193 177.584 0.069 0.000 1.182 60 A CA 2.090 54.149 52.037 0.037 0.000 0.633 60 A CB -0.974 18.051 19.000 0.041 0.000 0.819 60 A HN 0.256 nan 8.150 nan 0.000 0.448 61 V N -3.055 116.912 119.914 0.089 0.000 3.129 61 V HA 0.218 4.343 4.120 0.009 0.000 0.259 61 V C 2.379 178.530 176.094 0.096 0.000 1.116 61 V CA 1.192 63.566 62.300 0.122 0.000 1.127 61 V CB -1.264 30.686 31.823 0.212 0.000 0.742 61 V HN 0.537 nan 8.190 nan 0.000 0.474 62 A N 1.411 124.278 122.820 0.079 0.000 1.917 62 A HA -0.271 4.054 4.320 0.009 0.000 0.219 62 A C 2.082 179.697 177.584 0.053 0.000 1.182 62 A CA 2.907 54.982 52.037 0.065 0.000 0.633 62 A CB -1.552 17.476 19.000 0.047 0.000 0.819 62 A HN 0.773 nan 8.150 nan 0.000 0.448 63 D N -2.831 117.599 120.400 0.048 0.000 2.144 63 D HA 0.238 4.883 4.640 0.009 0.000 0.200 63 D C 1.990 178.316 176.300 0.042 0.000 0.978 63 D CA 2.344 56.369 54.000 0.041 0.000 0.833 63 D CB -0.651 40.172 40.800 0.038 0.000 0.961 63 D HN 1.618 nan 8.370 nan 0.000 0.470 64 G N -3.117 105.713 108.800 0.051 0.000 2.284 64 G HA2 0.349 4.314 3.960 0.009 0.000 0.201 64 G HA3 0.349 4.314 3.960 0.009 0.000 0.201 64 G C 0.579 175.514 174.900 0.059 0.000 0.998 64 G CA 1.043 46.171 45.100 0.046 0.000 0.651 64 G HN 1.575 nan 8.290 nan 0.000 0.489 65 Q N -0.550 119.290 119.800 0.066 0.000 2.342 65 Q HA 1.063 5.408 4.340 0.009 0.000 0.267 65 Q C -0.309 175.751 176.000 0.100 0.000 1.038 65 Q CA 0.100 55.950 55.803 0.078 0.000 0.832 65 Q CB 2.168 30.938 28.738 0.054 0.000 1.323 65 Q HN 2.317 nan 8.270 nan 0.000 0.448 66 A N 0.103 123.003 122.820 0.133 0.000 2.547 66 A HA 0.751 5.076 4.320 0.009 0.000 0.298 66 A C 0.154 177.794 177.584 0.093 0.000 1.062 66 A CA 0.223 52.350 52.037 0.149 0.000 0.748 66 A CB 0.799 19.961 19.000 0.269 0.000 1.288 66 A HN 1.817 nan 8.150 nan 0.000 0.396 67 R N 0.639 121.142 120.500 0.004 0.000 2.388 67 R HA 0.614 4.959 4.340 0.009 0.000 0.247 67 R C 1.019 177.187 176.300 -0.220 0.000 0.931 67 R CA 1.449 57.497 56.100 -0.087 0.000 1.082 67 R CB -0.172 30.098 30.300 -0.051 0.000 1.135 67 R HN 2.705 nan 8.270 nan 0.000 0.525 68 G N -1.962 106.669 108.800 -0.282 0.000 2.313 68 G HA2 0.428 4.393 3.960 0.009 0.000 0.296 68 G HA3 0.428 4.393 3.960 0.009 0.000 0.296 68 G C -1.812 173.009 174.900 -0.131 0.000 1.356 68 G CA 0.277 45.151 45.100 -0.378 0.000 0.833 68 G HN 1.022 nan 8.290 nan 0.000 0.552 69 V N -0.697 119.132 119.914 -0.141 0.000 2.777 69 V HA 0.748 4.873 4.120 0.009 0.000 0.306 69 V C -1.235 174.752 176.094 -0.178 0.000 1.112 69 V CA -0.635 61.627 62.300 -0.065 0.000 0.917 69 V CB 1.692 33.494 31.823 -0.034 0.000 1.018 69 V HN 1.671 nan 8.190 nan 0.000 0.426 70 V N 7.934 127.764 119.914 -0.141 0.000 2.313 70 V HA 0.602 4.727 4.120 0.009 0.000 0.278 70 V C -0.481 175.475 176.094 -0.231 0.000 1.017 70 V CA -0.085 62.069 62.300 -0.242 0.000 0.823 70 V CB 1.590 33.286 31.823 -0.212 0.000 1.010 70 V HN 0.789 nan 8.190 nan 0.000 0.443 71 V N 7.982 127.739 119.914 -0.261 0.000 2.509 71 V HA 0.499 4.624 4.120 0.009 0.000 0.284 71 V C -0.229 175.769 176.094 -0.161 0.000 1.047 71 V CA -0.500 61.737 62.300 -0.104 0.000 0.952 71 V CB 1.422 33.258 31.823 0.021 0.000 0.988 71 V HN 0.713 nan 8.190 nan 0.000 0.469 72 L N 4.513 125.742 121.223 0.009 0.000 2.372 72 L HA 0.734 5.080 4.340 0.009 0.000 0.273 72 L C 0.232 177.195 176.870 0.155 0.000 0.989 72 L CA -0.092 54.800 54.840 0.086 0.000 0.841 72 L CB 1.591 43.761 42.059 0.185 0.000 1.225 72 L HN 0.747 nan 8.230 nan 0.000 0.414 73 A N 2.622 125.515 122.820 0.122 0.000 2.301 73 A HA 0.858 5.183 4.320 0.009 0.000 0.312 73 A C 0.691 178.347 177.584 0.120 0.000 1.182 73 A CA -0.203 51.902 52.037 0.113 0.000 0.826 73 A CB 0.603 19.654 19.000 0.085 0.000 1.134 73 A HN 0.783 nan 8.150 nan 0.000 0.501 74 R N -0.606 119.958 120.500 0.107 0.000 3.203 74 R HA -0.093 4.253 4.340 0.009 0.000 0.495 74 R C -0.493 175.874 176.300 0.112 0.000 0.723 74 R CA 1.178 57.337 56.100 0.099 0.000 1.336 74 R CB -1.778 28.579 30.300 0.095 0.000 2.046 74 R HN 0.768 nan 8.270 nan 0.000 0.435 75 N N -0.724 118.061 118.700 0.141 0.000 2.655 75 N HA 0.442 5.187 4.740 0.009 0.000 0.277 75 N C -0.003 175.551 175.510 0.074 0.000 1.177 75 N CA 0.552 53.672 53.050 0.116 0.000 0.882 75 N CB 1.460 40.080 38.487 0.221 0.000 1.481 75 N HN 0.109 nan 8.380 nan 0.000 0.547 76 A N 2.958 125.784 122.820 0.010 0.000 2.167 76 A HA 0.022 4.347 4.320 0.009 0.000 0.214 76 A C 0.914 178.443 177.584 -0.091 0.000 1.151 76 A CA 0.807 52.843 52.037 -0.001 0.000 0.735 76 A CB -0.464 18.545 19.000 0.015 0.000 0.802 76 A HN 0.837 nan 8.150 nan 0.000 0.467 77 N N -1.446 117.119 118.700 -0.224 0.000 2.708 77 N HA -0.140 4.605 4.740 0.009 0.000 0.255 77 N C -0.970 174.456 175.510 -0.140 0.000 1.046 77 N CA 0.858 53.703 53.050 -0.342 0.000 0.715 77 N CB -1.573 36.550 38.487 -0.608 0.000 0.895 77 N HN 0.190 nan 8.380 nan 0.000 0.545 78 V N 0.613 120.486 119.914 -0.068 0.000 2.769 78 V HA 0.823 4.948 4.120 0.009 0.000 0.312 78 V C 1.080 177.198 176.094 0.039 0.000 1.061 78 V CA -0.235 62.070 62.300 0.010 0.000 0.931 78 V CB 1.465 33.315 31.823 0.044 0.000 1.010 78 V HN 0.822 nan 8.190 nan 0.000 0.433 79 A N 2.915 125.795 122.820 0.101 0.000 2.832 79 A HA -0.165 4.160 4.320 0.009 0.000 0.280 79 A C 0.785 178.402 177.584 0.055 0.000 1.464 79 A CA 1.213 53.329 52.037 0.131 0.000 0.804 79 A CB -2.143 16.960 19.000 0.173 0.000 1.020 79 A HN 1.614 nan 8.150 nan 0.000 0.563 80 T N -2.047 112.517 114.554 0.016 0.000 3.243 80 T HA 0.564 4.919 4.350 0.009 0.000 0.245 80 T C 1.561 176.261 174.700 0.000 0.000 1.263 80 T CA 0.818 62.915 62.100 -0.006 0.000 1.228 80 T CB -0.137 68.702 68.868 -0.048 0.000 1.097 80 T HN 2.294 nan 8.240 nan 0.000 0.628 81 G N 1.159 109.966 108.800 0.011 0.000 2.505 81 G HA2 -0.200 3.765 3.960 0.009 0.000 0.542 81 G HA3 -0.200 3.765 3.960 0.009 0.000 0.542 81 G C 1.395 176.297 174.900 0.002 0.000 1.383 81 G CA 1.104 46.208 45.100 0.007 0.000 0.915 81 G HN 1.376 nan 8.290 nan 0.000 0.515 82 L N -1.641 119.585 121.223 0.004 0.000 2.056 82 L HA 0.160 4.505 4.340 0.009 0.000 0.207 82 L C 2.742 179.618 176.870 0.010 0.000 1.078 82 L CA 3.101 57.944 54.840 0.004 0.000 0.749 82 L CB -1.572 40.490 42.059 0.005 0.000 0.901 82 L HN 0.906 nan 8.230 nan 0.000 0.433 83 E N -0.148 120.061 120.200 0.014 0.000 2.118 83 E HA -0.193 4.162 4.350 0.009 0.000 0.195 83 E C 2.424 179.040 176.600 0.027 0.000 0.992 83 E CA 1.264 57.678 56.400 0.024 0.000 0.804 83 E CB -0.375 29.340 29.700 0.026 0.000 0.741 83 E HN 0.670 nan 8.360 nan 0.000 0.458 84 G N 0.953 109.758 108.800 0.008 0.000 2.476 84 G HA2 -0.312 3.653 3.960 0.009 0.000 0.218 84 G HA3 -0.312 3.653 3.960 0.009 0.000 0.218 84 G C 1.320 176.225 174.900 0.008 0.000 1.164 84 G CA 1.063 46.156 45.100 -0.012 0.000 0.768 84 G HN 0.342 nan 8.290 nan 0.000 0.560 85 E N 0.326 120.532 120.200 0.010 0.000 2.077 85 E HA 0.003 4.358 4.350 0.009 0.000 0.193 85 E C 2.875 179.496 176.600 0.034 0.000 0.989 85 E CA 1.161 57.571 56.400 0.017 0.000 0.800 85 E CB -0.171 29.533 29.700 0.006 0.000 0.746 85 E HN 0.589 nan 8.360 nan 0.000 0.452 86 E N 1.989 122.210 120.200 0.036 0.000 2.031 86 E HA -0.200 4.155 4.350 0.009 0.000 0.193 86 E C 1.714 178.355 176.600 0.068 0.000 0.994 86 E CA 1.529 57.955 56.400 0.043 0.000 0.800 86 E CB -0.864 28.857 29.700 0.035 0.000 0.752 86 E HN 0.174 nan 8.360 nan 0.000 0.447 87 N N 0.616 119.372 118.700 0.093 0.000 2.166 87 N HA -0.050 4.695 4.740 0.009 0.000 0.186 87 N C 2.176 177.802 175.510 0.195 0.000 1.019 87 N CA 1.623 54.764 53.050 0.151 0.000 0.856 87 N CB -0.473 38.144 38.487 0.217 0.000 0.993 87 N HN 0.510 nan 8.380 nan 0.000 0.426 88 A N 1.480 124.405 122.820 0.175 0.000 1.908 88 A HA -0.190 4.136 4.320 0.009 0.000 0.218 88 A C 2.581 180.242 177.584 0.128 0.000 1.181 88 A CA 2.636 54.783 52.037 0.183 0.000 0.627 88 A CB -0.880 18.179 19.000 0.098 0.000 0.818 88 A HN 0.446 nan 8.150 nan 0.000 0.445 89 R N -0.123 120.428 120.500 0.085 0.000 2.073 89 R HA -0.026 4.319 4.340 0.009 0.000 0.229 89 R C 2.046 178.381 176.300 0.058 0.000 1.120 89 R CA 1.806 57.941 56.100 0.058 0.000 0.967 89 R CB -1.184 29.139 30.300 0.039 0.000 0.862 89 R HN 0.822 nan 8.270 nan 0.000 0.436 90 E N 0.278 120.516 120.200 0.064 0.000 2.012 90 E HA -0.153 4.202 4.350 0.009 0.000 0.197 90 E C 2.034 178.666 176.600 0.054 0.000 1.007 90 E CA 1.790 58.221 56.400 0.051 0.000 0.816 90 E CB -0.171 29.559 29.700 0.051 0.000 0.762 90 E HN 0.267 nan 8.360 nan 0.000 0.451 91 V N 1.868 121.828 119.914 0.077 0.000 2.380 91 V HA -0.284 3.841 4.120 0.009 0.000 0.251 91 V C 2.657 178.804 176.094 0.088 0.000 1.063 91 V CA 1.937 64.287 62.300 0.083 0.000 1.055 91 V CB -0.783 31.093 31.823 0.089 0.000 0.657 91 V HN 0.288 nan 8.190 nan 0.000 0.455 92 R N 0.773 121.321 120.500 0.081 0.000 2.075 92 R HA -0.165 4.180 4.340 0.009 0.000 0.230 92 R C 2.471 178.795 176.300 0.041 0.000 1.140 92 R CA 2.508 58.644 56.100 0.061 0.000 0.928 92 R CB -0.971 29.362 30.300 0.055 0.000 0.834 92 R HN 0.583 nan 8.270 nan 0.000 0.429 93 E N 0.609 120.829 120.200 0.033 0.000 2.085 93 E HA -0.136 4.219 4.350 0.009 0.000 0.194 93 E C 2.020 178.627 176.600 0.012 0.000 0.994 93 E CA 1.856 58.268 56.400 0.019 0.000 0.801 93 E CB -0.972 28.737 29.700 0.016 0.000 0.743 93 E HN 0.627 nan 8.360 nan 0.000 0.453 94 A N 0.529 123.358 122.820 0.015 0.000 1.849 94 A HA -0.127 4.198 4.320 0.009 0.000 0.216 94 A C 2.666 180.248 177.584 -0.003 0.000 1.225 94 A CA 2.692 54.729 52.037 -0.000 0.000 0.653 94 A CB -1.153 17.846 19.000 -0.001 0.000 0.844 94 A HN 0.790 nan 8.150 nan 0.000 0.453 95 V N 0.115 120.044 119.914 0.025 0.000 2.418 95 V HA -0.375 3.750 4.120 0.009 0.000 0.258 95 V C 2.843 178.932 176.094 -0.010 0.000 1.088 95 V CA 2.420 64.734 62.300 0.024 0.000 1.091 95 V CB -1.767 30.101 31.823 0.075 0.000 0.669 95 V HN 0.751 nan 8.190 nan 0.000 0.461 96 A N 0.316 123.133 122.820 -0.006 0.000 1.821 96 A HA -0.213 4.112 4.320 0.009 0.000 0.215 96 A C 2.550 180.119 177.584 -0.024 0.000 1.216 96 A CA 3.039 55.067 52.037 -0.014 0.000 0.615 96 A CB -1.065 17.933 19.000 -0.004 0.000 0.862 96 A HN 0.496 nan 8.150 nan 0.000 0.450 97 R N -0.806 119.681 120.500 -0.022 0.000 2.117 97 R HA 0.017 4.362 4.340 0.009 0.000 0.243 97 R C 2.553 178.830 176.300 -0.039 0.000 1.143 97 R CA 2.623 58.707 56.100 -0.027 0.000 0.968 97 R CB -1.927 28.359 30.300 -0.024 0.000 0.863 97 R HN 1.140 nan 8.270 nan 0.000 0.444 98 A N 1.307 124.099 122.820 -0.046 0.000 1.859 98 A HA -0.125 4.200 4.320 0.009 0.000 0.218 98 A C 2.371 179.912 177.584 -0.072 0.000 1.242 98 A CA 1.806 53.802 52.037 -0.068 0.000 0.661 98 A CB -0.689 18.263 19.000 -0.080 0.000 0.842 98 A HN 0.506 nan 8.150 nan 0.000 0.455 99 L N -0.376 120.805 121.223 -0.070 0.000 2.633 99 L HA 0.160 4.506 4.340 0.009 0.000 0.235 99 L C 1.229 178.065 176.870 -0.055 0.000 1.163 99 L CA 0.298 55.096 54.840 -0.071 0.000 0.859 99 L CB -1.274 40.743 42.059 -0.069 0.000 0.973 99 L HN 0.764 nan 8.230 nan 0.000 0.451 100 G N 1.273 110.045 108.800 -0.047 0.000 2.636 100 G HA2 -0.215 3.750 3.960 0.009 0.000 0.261 100 G HA3 -0.215 3.750 3.960 0.009 0.000 0.261 100 G C -0.760 174.120 174.900 -0.034 0.000 1.018 100 G CA -0.266 44.811 45.100 -0.038 0.000 1.308 100 G HN 0.188 nan 8.290 nan 0.000 0.514 101 L N 2.377 123.583 121.223 -0.029 0.000 2.720 101 L HA 0.605 4.950 4.340 0.009 0.000 0.261 101 L C -2.064 174.797 176.870 -0.015 0.000 1.046 101 L CA -2.210 52.615 54.840 -0.024 0.000 0.886 101 L CB 2.849 44.890 42.059 -0.030 0.000 1.493 101 L HN 0.272 nan 8.230 nan 0.000 0.407 102 P HA 0.164 nan 4.420 nan 0.000 0.276 102 P C 0.403 177.705 177.300 0.003 0.000 1.264 102 P CA 0.185 63.284 63.100 -0.002 0.000 0.769 102 P CB 1.143 32.844 31.700 0.003 0.000 0.840 103 E N 4.005 124.206 120.200 0.003 0.000 2.132 103 E HA -0.248 4.107 4.350 0.009 0.000 0.218 103 E C 1.954 178.562 176.600 0.013 0.000 1.058 103 E CA 2.275 58.679 56.400 0.007 0.000 0.882 103 E CB -1.808 27.895 29.700 0.006 0.000 0.774 103 E HN 0.676 nan 8.360 nan 0.000 0.467 104 G N -0.189 108.619 108.800 0.015 0.000 3.094 104 G HA2 0.378 4.343 3.960 0.009 0.000 0.208 104 G HA3 0.378 4.343 3.960 0.009 0.000 0.208 104 G C 0.594 175.513 174.900 0.033 0.000 1.189 104 G CA 1.297 46.410 45.100 0.022 0.000 0.856 104 G HN 0.982 nan 8.290 nan 0.000 0.510 108 I N 1.348 121.961 120.570 0.073 0.000 2.571 108 I HA 0.793 4.968 4.170 0.009 0.000 0.289 108 I C -1.093 175.086 176.117 0.104 0.000 1.115 108 I CA -0.167 61.171 61.300 0.063 0.000 1.045 108 I CB 1.811 39.848 38.000 0.061 0.000 1.238 108 I HN 0.733 nan 8.210 nan 0.000 0.424 109 A N 4.808 127.706 122.820 0.129 0.000 2.355 109 A HA 0.802 5.127 4.320 0.009 0.000 0.317 109 A C -1.025 176.661 177.584 0.170 0.000 1.094 109 A CA -0.511 51.640 52.037 0.190 0.000 0.764 109 A CB 1.809 21.017 19.000 0.347 0.000 1.230 109 A HN 0.592 nan 8.150 nan 0.000 0.448 110 S N 0.783 116.582 115.700 0.164 0.000 2.647 110 S HA 0.713 5.188 4.470 0.009 0.000 0.300 110 S C -0.720 173.955 174.600 0.126 0.000 1.129 110 S CA -0.206 58.100 58.200 0.178 0.000 1.029 110 S CB 1.313 64.628 63.200 0.191 0.000 1.007 110 S HN 1.133 nan 8.310 nan 0.000 0.484 111 T N 3.133 117.763 114.554 0.127 0.000 2.893 111 T HA 0.834 5.189 4.350 0.009 0.000 0.293 111 T C 0.270 175.020 174.700 0.083 0.000 1.027 111 T CA 0.705 62.860 62.100 0.091 0.000 0.988 111 T CB 0.971 69.888 68.868 0.083 0.000 1.043 111 T HN 1.431 nan 8.240 nan 0.000 0.461 112 G N 2.209 111.044 108.800 0.058 0.000 2.295 112 G HA2 0.128 4.093 3.960 0.009 0.000 0.155 112 G HA3 0.128 4.093 3.960 0.009 0.000 0.155 112 G C -0.817 174.103 174.900 0.033 0.000 1.307 112 G CA -0.143 44.988 45.100 0.052 0.000 1.140 112 G HN 0.936 nan 8.290 nan 0.000 0.470 113 V N 1.552 121.486 119.914 0.033 0.000 2.872 113 V HA 0.364 4.489 4.120 0.009 0.000 0.307 113 V C 0.837 176.930 176.094 -0.001 0.000 1.072 113 V CA 0.519 62.829 62.300 0.018 0.000 1.148 113 V CB 0.836 32.674 31.823 0.024 0.000 0.954 113 V HN 0.534 nan 8.190 nan 0.000 0.490 114 I N 2.329 122.894 120.570 -0.009 0.000 2.562 114 I HA 0.607 4.782 4.170 0.009 0.000 0.301 114 I C 1.059 177.166 176.117 -0.016 0.000 1.003 114 I CA 0.007 61.297 61.300 -0.017 0.000 1.127 114 I CB 1.603 39.586 38.000 -0.028 0.000 1.304 114 I HN 0.855 nan 8.210 nan 0.000 0.446 115 G N 3.105 111.898 108.800 -0.013 0.000 2.176 115 G HA2 -0.189 3.776 3.960 0.009 0.000 0.252 115 G HA3 -0.189 3.776 3.960 0.009 0.000 0.252 115 G C 0.018 174.913 174.900 -0.009 0.000 1.024 115 G CA 0.326 45.423 45.100 -0.004 0.000 0.755 115 G HN 0.989 nan 8.290 nan 0.000 0.507 116 R N -0.001 120.486 120.500 -0.021 0.000 2.514 116 R HA 0.740 5.085 4.340 0.009 0.000 0.296 116 R C 0.165 176.447 176.300 -0.030 0.000 1.012 116 R CA -0.582 55.511 56.100 -0.011 0.000 0.897 116 R CB 0.712 31.015 30.300 0.004 0.000 1.184 116 R HN 0.420 nan 8.270 nan 0.000 0.440 117 Q N 1.732 121.529 119.800 -0.007 0.000 2.361 117 Q HA 0.112 4.457 4.340 0.009 0.000 0.276 117 Q C -0.259 175.789 176.000 0.080 0.000 1.022 117 Q CA 0.173 55.979 55.803 0.006 0.000 0.898 117 Q CB 0.218 28.979 28.738 0.038 0.000 1.246 117 Q HN 0.631 nan 8.270 nan 0.000 0.410 118 Y N 2.602 122.929 120.300 0.046 0.000 2.469 118 Y HA -0.001 4.555 4.550 0.011 0.000 0.353 118 Y C -1.327 174.599 175.900 0.043 0.000 1.269 118 Y CA -0.812 57.320 58.100 0.054 0.000 1.504 118 Y CB -0.580 37.920 38.460 0.067 0.000 1.369 118 Y HN 0.524 nan 8.280 nan 0.000 0.654 122 S N 0.967 116.662 115.700 -0.009 0.000 2.414 122 S HA 0.125 4.600 4.470 0.009 0.000 0.227 122 S C 2.117 176.689 174.600 -0.046 0.000 1.022 122 S CA 0.812 58.997 58.200 -0.025 0.000 0.958 122 S CB -0.316 62.869 63.200 -0.025 0.000 0.797 122 S HN 0.319 nan 8.310 nan 0.000 0.493 123 I N 1.321 121.853 120.570 -0.062 0.000 2.142 123 I HA -0.182 3.993 4.170 0.009 0.000 0.240 123 I C 2.846 178.898 176.117 -0.109 0.000 1.078 123 I CA 1.238 62.467 61.300 -0.118 0.000 1.343 123 I CB -0.545 37.372 38.000 -0.139 0.000 1.046 123 I HN 0.246 nan 8.210 nan 0.000 0.405 124 R N 1.066 121.526 120.500 -0.068 0.000 2.097 124 R HA -0.214 4.131 4.340 0.009 0.000 0.236 124 R C 2.635 178.894 176.300 -0.069 0.000 1.135 124 R CA 2.220 58.282 56.100 -0.063 0.000 0.934 124 R CB -1.162 29.117 30.300 -0.033 0.000 0.846 124 R HN 0.490 nan 8.270 nan 0.000 0.431 125 E N 1.138 121.313 120.200 -0.042 0.000 2.197 125 E HA -0.323 4.032 4.350 0.009 0.000 0.205 125 E C 1.686 178.277 176.600 -0.014 0.000 1.029 125 E CA 2.268 58.652 56.400 -0.027 0.000 0.828 125 E CB -1.038 28.654 29.700 -0.014 0.000 0.737 125 E HN 0.675 nan 8.360 nan 0.000 0.464 126 H N -0.356 118.629 119.070 -0.142 0.000 2.329 126 H HA 0.236 4.797 4.556 0.008 0.000 0.306 126 H C 2.163 177.384 175.328 -0.179 0.000 1.062 126 H CA 1.214 57.161 56.048 -0.169 0.000 1.364 126 H CB -0.414 29.194 29.762 -0.257 0.000 1.409 126 H HN 0.293 nan 8.280 nan 0.000 0.519 127 L N 0.507 121.483 121.223 -0.412 0.000 2.151 127 L HA -0.280 4.066 4.340 0.009 0.000 0.219 127 L C 2.009 178.690 176.870 -0.316 0.000 1.083 127 L CA 2.098 56.693 54.840 -0.408 0.000 0.782 127 L CB -0.916 41.018 42.059 -0.208 0.000 0.891 127 L HN 0.496 nan 8.230 nan 0.000 0.439 128 K N 0.198 120.468 120.400 -0.217 0.000 3.277 128 K HA 0.223 4.548 4.320 0.009 0.000 0.280 128 K C 0.785 177.293 176.600 -0.154 0.000 1.182 128 K CA 0.797 56.993 56.287 -0.152 0.000 1.219 128 K CB -0.895 31.549 32.500 -0.093 0.000 1.373 128 K HN 0.474 nan 8.250 nan 0.000 0.392 129 T N -2.253 112.163 114.554 -0.229 0.000 4.645 129 T HA 0.277 4.632 4.350 0.009 0.000 0.311 129 T C -0.336 174.230 174.700 -0.223 0.000 0.904 129 T CA -0.448 61.551 62.100 -0.170 0.000 0.907 129 T CB -1.458 67.364 68.868 -0.077 0.000 0.959 129 T HN 0.231 nan 8.240 nan 0.000 0.417 130 L N 0.553 121.605 121.223 -0.284 0.000 2.332 130 L HA 1.057 5.403 4.340 0.009 0.000 0.269 130 L C 0.469 177.199 176.870 -0.234 0.000 1.016 130 L CA -0.739 53.883 54.840 -0.364 0.000 0.809 130 L CB 1.114 42.910 42.059 -0.438 0.000 1.280 130 L HN 0.525 nan 8.230 nan 0.000 0.447 140 D N 1.524 122.054 120.400 0.218 0.000 2.149 140 D HA -0.171 4.475 4.640 0.009 0.000 0.198 140 D C 1.871 178.223 176.300 0.087 0.000 0.990 140 D CA 2.046 56.120 54.000 0.123 0.000 0.839 140 D CB -0.805 40.049 40.800 0.091 0.000 0.948 140 D HN 0.511 nan 8.370 nan 0.000 0.460 141 R N -0.859 119.683 120.500 0.070 0.000 2.223 141 R HA 0.514 4.859 4.340 0.009 0.000 0.198 141 R C 2.597 178.918 176.300 0.034 0.000 0.984 141 R CA 0.956 57.078 56.100 0.037 0.000 1.018 141 R CB -0.011 30.295 30.300 0.010 0.000 0.945 141 R HN 0.297 nan 8.270 nan 0.000 0.479 142 A N 2.197 125.049 122.820 0.054 0.000 1.873 142 A HA 0.005 4.330 4.320 0.009 0.000 0.215 142 A C 2.554 180.193 177.584 0.092 0.000 1.186 142 A CA 1.570 53.639 52.037 0.054 0.000 0.616 142 A CB -0.775 18.273 19.000 0.082 0.000 0.823 142 A HN 0.465 nan 8.150 nan 0.000 0.442 143 A N -0.019 122.873 122.820 0.120 0.000 1.873 143 A HA -0.253 4.072 4.320 0.009 0.000 0.218 143 A C 2.251 179.875 177.584 0.066 0.000 1.193 143 A CA 1.875 53.970 52.037 0.096 0.000 0.629 143 A CB -0.584 18.462 19.000 0.077 0.000 0.826 143 A HN 0.554 nan 8.150 nan 0.000 0.447 144 R N -0.875 119.656 120.500 0.051 0.000 2.120 144 R HA -0.039 4.306 4.340 0.009 0.000 0.234 144 R C 2.099 178.419 176.300 0.033 0.000 1.123 144 R CA 1.043 57.164 56.100 0.036 0.000 0.975 144 R CB -0.349 29.967 30.300 0.027 0.000 0.866 144 R HN 0.519 nan 8.270 nan 0.000 0.446 145 A N 1.097 123.936 122.820 0.032 0.000 2.238 145 A HA 0.122 4.448 4.320 0.009 0.000 0.208 145 A C 1.135 178.744 177.584 0.041 0.000 1.177 145 A CA 0.006 52.059 52.037 0.026 0.000 0.804 145 A CB -0.300 18.702 19.000 0.003 0.000 0.823 145 A HN 0.335 nan 8.150 nan 0.000 0.482 149 T N 0.894 115.443 114.554 -0.008 0.000 3.129 149 T HA 0.292 4.647 4.350 0.009 0.000 0.251 149 T C -0.221 174.461 174.700 -0.030 0.000 1.117 149 T CA 0.249 62.327 62.100 -0.037 0.000 1.034 149 T CB -0.983 67.853 68.868 -0.052 0.000 0.968 149 T HN 0.575 nan 8.240 nan 0.000 0.526 150 D N 2.816 123.210 120.400 -0.010 0.000 2.450 150 D HA 0.203 4.848 4.640 0.009 0.000 0.247 150 D C 1.401 177.695 176.300 -0.011 0.000 1.162 150 D CA 0.365 54.362 54.000 -0.004 0.000 0.879 150 D CB 1.227 42.031 40.800 0.007 0.000 1.163 150 D HN 0.317 nan 8.370 nan 0.000 0.472 151 T N -0.472 114.074 114.554 -0.014 0.000 3.088 151 T HA 0.124 4.479 4.350 0.009 0.000 0.259 151 T C 0.819 175.515 174.700 -0.007 0.000 1.122 151 T CA 0.450 62.540 62.100 -0.016 0.000 1.095 151 T CB -0.098 68.759 68.868 -0.019 0.000 0.930 151 T HN 0.509 nan 8.240 nan 0.000 0.508 152 R N 1.497 121.996 120.500 -0.002 0.000 2.535 152 R HA 0.697 5.042 4.340 0.009 0.000 0.274 152 R C -3.389 172.914 176.300 0.005 0.000 1.090 152 R CA -1.768 54.333 56.100 0.002 0.000 0.930 152 R CB -0.179 30.122 30.300 0.000 0.000 1.223 152 R HN 0.323 nan 8.270 nan 0.000 0.441 153 P HA 0.196 nan 4.420 nan 0.000 0.269 153 P C -1.164 176.141 177.300 0.008 0.000 1.215 153 P CA -0.029 63.080 63.100 0.015 0.000 0.780 153 P CB 0.773 32.486 31.700 0.021 0.000 0.898 154 K N 0.940 121.344 120.400 0.007 0.000 2.483 154 K HA 0.608 4.933 4.320 0.009 0.000 0.256 154 K C 0.134 176.720 176.600 -0.023 0.000 0.961 154 K CA -0.383 55.900 56.287 -0.008 0.000 0.873 154 K CB 1.529 34.025 32.500 -0.007 0.000 1.107 154 K HN 0.597 nan 8.250 nan 0.000 0.432 155 E N 1.212 121.394 120.200 -0.029 0.000 2.410 155 E HA 0.778 5.133 4.350 0.009 0.000 0.269 155 E C -1.322 175.241 176.600 -0.062 0.000 0.937 155 E CA -0.953 55.416 56.400 -0.053 0.000 0.793 155 E CB 2.540 32.230 29.700 -0.016 0.000 1.314 155 E HN 0.326 nan 8.360 nan 0.000 0.447 156 V N -1.049 118.811 119.914 -0.091 0.000 2.915 156 V HA 0.796 4.921 4.120 0.009 0.000 0.282 156 V C -1.032 175.022 176.094 -0.066 0.000 1.445 156 V CA 0.339 62.602 62.300 -0.061 0.000 0.953 156 V CB 1.184 32.982 31.823 -0.043 0.000 1.140 156 V HN 1.768 nan 8.190 nan 0.000 0.440 157 R N 3.691 124.173 120.500 -0.030 0.000 2.740 157 R HA 0.983 5.328 4.340 0.009 0.000 0.282 157 R C -1.522 174.786 176.300 0.014 0.000 0.969 157 R CA -0.066 56.025 56.100 -0.015 0.000 0.918 157 R CB 2.060 32.357 30.300 -0.006 0.000 1.175 157 R HN 1.507 nan 8.270 nan 0.000 0.464 158 V N 1.002 120.936 119.914 0.033 0.000 2.697 158 V HA 0.692 4.817 4.120 0.009 0.000 0.300 158 V C 0.195 176.326 176.094 0.062 0.000 1.115 158 V CA -0.527 61.795 62.300 0.038 0.000 0.912 158 V CB 1.559 33.396 31.823 0.025 0.000 1.024 158 V HN 1.346 nan 8.190 nan 0.000 0.431 159 S N 3.327 119.061 115.700 0.058 0.000 2.513 159 S HA 0.820 5.295 4.470 0.009 0.000 0.276 159 S C -0.469 174.178 174.600 0.079 0.000 1.254 159 S CA -0.450 57.795 58.200 0.075 0.000 1.053 159 S CB 1.030 64.266 63.200 0.060 0.000 0.958 159 S HN 0.662 nan 8.310 nan 0.000 0.491 160 V N 1.583 121.565 119.914 0.113 0.000 2.668 160 V HA 0.671 4.796 4.120 0.009 0.000 0.304 160 V C 0.979 177.150 176.094 0.129 0.000 1.071 160 V CA 0.111 62.486 62.300 0.126 0.000 0.894 160 V CB 1.024 32.959 31.823 0.187 0.000 1.008 160 V HN 1.769 nan 8.190 nan 0.000 0.425 161 G N 3.011 111.869 108.800 0.097 0.000 2.361 161 G HA2 0.023 3.988 3.960 0.009 0.000 0.294 161 G HA3 0.023 3.988 3.960 0.009 0.000 0.294 161 G C 1.351 176.294 174.900 0.070 0.000 1.004 161 G CA 1.412 46.560 45.100 0.079 0.000 0.870 161 G HN 2.491 nan 8.290 nan 0.000 0.510 162 G N -2.097 106.745 108.800 0.070 0.000 2.253 162 G HA2 0.132 4.097 3.960 0.009 0.000 0.251 162 G HA3 0.132 4.097 3.960 0.009 0.000 0.251 162 G C 0.929 175.874 174.900 0.075 0.000 0.998 162 G CA 1.302 46.439 45.100 0.062 0.000 0.621 162 G HN 2.245 nan 8.290 nan 0.000 0.524 163 A N -0.392 122.486 122.820 0.097 0.000 2.259 163 A HA 0.782 5.107 4.320 0.009 0.000 0.278 163 A C 0.439 178.111 177.584 0.146 0.000 1.107 163 A CA 0.950 53.058 52.037 0.118 0.000 0.828 163 A CB 0.656 19.733 19.000 0.129 0.000 1.111 163 A HN 0.747 nan 8.150 nan 0.000 0.498 164 T N 1.069 115.727 114.554 0.174 0.000 2.779 164 T HA 0.464 4.819 4.350 0.009 0.000 0.280 164 T C -0.918 173.916 174.700 0.224 0.000 0.987 164 T CA -0.140 62.068 62.100 0.179 0.000 0.966 164 T CB 0.882 69.855 68.868 0.175 0.000 0.933 164 T HN 0.486 nan 8.240 nan 0.000 0.442 165 L N 5.998 127.331 121.223 0.184 0.000 2.277 165 L HA 0.611 4.956 4.340 0.009 0.000 0.284 165 L C -0.710 176.206 176.870 0.078 0.000 1.028 165 L CA -0.398 54.560 54.840 0.196 0.000 0.835 165 L CB 0.522 42.687 42.059 0.177 0.000 1.215 165 L HN 0.415 nan 8.230 nan 0.000 0.425 166 V N 3.706 123.610 119.914 -0.017 0.000 2.716 166 V HA 0.934 5.059 4.120 0.009 0.000 0.304 166 V C 0.550 176.483 176.094 -0.269 0.000 1.053 166 V CA -0.239 61.892 62.300 -0.282 0.000 0.984 166 V CB 1.576 32.917 31.823 -0.803 0.000 1.021 166 V HN 0.904 nan 8.190 nan 0.000 0.467 167 G N 3.197 111.765 108.800 -0.388 0.000 2.760 167 G HA2 0.694 4.659 3.960 0.009 0.000 0.296 167 G HA3 0.694 4.659 3.960 0.009 0.000 0.296 167 G C -1.415 173.228 174.900 -0.429 0.000 1.427 167 G CA -0.486 44.261 45.100 -0.588 0.000 1.109 167 G HN 0.953 nan 8.290 nan 0.000 0.553 168 I N -0.265 120.051 120.570 -0.423 0.000 2.534 168 I HA 0.898 5.074 4.170 0.009 0.000 0.288 168 I C -0.250 175.753 176.117 -0.189 0.000 1.077 168 I CA -1.222 59.968 61.300 -0.183 0.000 1.051 168 I CB 2.206 40.203 38.000 -0.004 0.000 1.234 168 I HN 0.711 nan 8.210 nan 0.000 0.425 169 A N 5.555 128.318 122.820 -0.094 0.000 2.384 169 A HA 0.927 5.252 4.320 0.009 0.000 0.312 169 A C -1.030 176.545 177.584 -0.015 0.000 1.113 169 A CA -0.651 51.356 52.037 -0.049 0.000 0.779 169 A CB 2.026 21.108 19.000 0.136 0.000 1.307 169 A HN 0.793 nan 8.150 nan 0.000 0.436 170 K N 0.560 120.947 120.400 -0.023 0.000 2.532 170 K HA 0.659 4.984 4.320 0.009 0.000 0.265 170 K C -0.723 175.886 176.600 0.016 0.000 0.948 170 K CA 0.322 56.610 56.287 0.002 0.000 0.842 170 K CB 1.847 34.349 32.500 0.004 0.000 1.392 170 K HN 2.459 nan 8.250 nan 0.000 0.436 171 G N 1.087 109.902 108.800 0.026 0.000 3.400 171 G HA2 0.013 3.978 3.960 0.009 0.000 0.679 171 G HA3 0.013 3.978 3.960 0.009 0.000 0.679 171 G C -0.348 174.578 174.900 0.043 0.000 1.239 171 G CA -0.233 44.887 45.100 0.034 0.000 1.049 171 G HN 1.059 nan 8.290 nan 0.000 0.539 172 V N -0.076 119.861 119.914 0.037 0.000 3.337 172 V HA 0.803 4.928 4.120 0.009 0.000 0.307 172 V C 0.980 177.114 176.094 0.066 0.000 1.505 172 V CA 0.995 63.322 62.300 0.046 0.000 1.072 172 V CB 0.374 32.214 31.823 0.028 0.000 0.929 172 V HN 2.046 nan 8.190 nan 0.000 0.455 176 E N 6.427 126.664 120.200 0.062 0.000 2.956 176 E HA 0.293 4.648 4.350 0.009 0.000 0.353 176 E C -2.760 173.873 176.600 0.055 0.000 1.131 176 E CA -1.265 55.169 56.400 0.057 0.000 0.851 176 E CB 1.251 30.974 29.700 0.039 0.000 1.500 176 E HN 0.283 nan 8.360 nan 0.000 0.384 177 P HA 0.092 nan 4.420 nan 0.000 0.266 177 P C -0.588 176.736 177.300 0.041 0.000 1.195 177 P CA 0.390 63.524 63.100 0.058 0.000 0.768 177 P CB 1.197 32.941 31.700 0.074 0.000 0.838 181 T N 2.215 116.792 114.554 0.038 0.000 2.799 181 T HA 0.567 4.922 4.350 0.009 0.000 0.286 181 T C -0.412 174.304 174.700 0.028 0.000 0.973 181 T CA -0.295 61.827 62.100 0.037 0.000 1.035 181 T CB 1.817 70.708 68.868 0.039 0.000 0.932 181 T HN 0.498 nan 8.240 nan 0.000 0.469 182 L N 4.894 126.128 121.223 0.019 0.000 2.317 182 L HA 0.661 5.006 4.340 0.009 0.000 0.281 182 L C -1.551 175.263 176.870 -0.093 0.000 1.024 182 L CA -0.798 54.036 54.840 -0.011 0.000 0.810 182 L CB 0.688 42.765 42.059 0.030 0.000 1.240 182 L HN 0.678 nan 8.230 nan 0.000 0.427 183 L N 4.840 125.956 121.223 -0.178 0.000 2.482 183 L HA 0.408 4.753 4.340 0.009 0.000 0.269 183 L C -0.450 176.053 176.870 -0.613 0.000 0.967 183 L CA -0.223 54.389 54.840 -0.381 0.000 0.851 183 L CB 2.067 43.992 42.059 -0.222 0.000 1.242 183 L HN 0.687 nan 8.230 nan 0.000 0.404 184 T N 2.737 116.768 114.554 -0.872 0.000 2.928 184 T HA 0.732 5.087 4.350 0.009 0.000 0.296 184 T C -1.314 172.883 174.700 -0.838 0.000 1.000 184 T CA -0.211 61.421 62.100 -0.780 0.000 0.989 184 T CB 0.662 69.088 68.868 -0.737 0.000 1.005 184 T HN 0.195 nan 8.240 nan 0.000 0.442 185 F N 4.282 124.127 119.950 -0.174 0.000 2.520 185 F HA 0.735 5.266 4.527 0.008 0.000 0.322 185 F C -0.629 175.041 175.800 -0.217 0.000 1.103 185 F CA -1.273 56.680 58.000 -0.079 0.000 0.926 185 F CB 1.452 40.468 39.000 0.027 0.000 1.154 185 F HN 0.442 nan 8.300 nan 0.000 0.453 186 F N 1.736 121.743 119.950 0.096 0.000 2.495 186 F HA 0.776 5.307 4.527 0.008 0.000 0.327 186 F C -0.045 175.762 175.800 0.012 0.000 1.103 186 F CA -1.033 56.987 58.000 0.033 0.000 0.949 186 F CB 1.982 41.018 39.000 0.059 0.000 1.142 186 F HN 0.556 nan 8.300 nan 0.000 0.457 187 A N 1.927 124.784 122.820 0.061 0.000 2.359 187 A HA 0.739 5.064 4.320 0.009 0.000 0.303 187 A C -0.733 176.893 177.584 0.070 0.000 1.066 187 A CA -0.582 51.360 52.037 -0.158 0.000 0.730 187 A CB 1.632 20.262 19.000 -0.617 0.000 1.211 187 A HN 0.662 nan 8.150 nan 0.000 0.439 188 T N 0.282 115.011 114.554 0.291 0.000 2.903 188 T HA 0.515 4.871 4.350 0.009 0.000 0.299 188 T C -0.724 174.300 174.700 0.540 0.000 1.093 188 T CA -0.069 62.287 62.100 0.426 0.000 1.002 188 T CB 1.295 70.375 68.868 0.354 0.000 1.127 188 T HN 0.676 nan 8.240 nan 0.000 0.488 189 D N 1.339 121.949 120.400 0.350 0.000 2.424 189 D HA 0.441 5.086 4.640 0.009 0.000 0.220 189 D C 0.571 176.911 176.300 0.068 0.000 1.150 189 D CA -0.377 53.714 54.000 0.151 0.000 0.831 189 D CB 0.151 40.964 40.800 0.022 0.000 0.981 189 D HN 0.552 nan 8.370 nan 0.000 0.500 190 A N 0.053 122.904 122.820 0.052 0.000 2.286 190 A HA 0.760 5.086 4.320 0.009 0.000 0.286 190 A C 0.620 178.157 177.584 -0.078 0.000 1.097 190 A CA -0.474 51.542 52.037 -0.035 0.000 0.821 190 A CB 0.444 19.381 19.000 -0.104 0.000 1.076 190 A HN 0.400 nan 8.150 nan 0.000 0.490 191 R N 0.436 120.889 120.500 -0.079 0.000 2.312 191 R HA 0.697 5.042 4.340 0.009 0.000 0.311 191 R C -1.071 175.158 176.300 -0.118 0.000 1.004 191 R CA -0.254 55.802 56.100 -0.072 0.000 0.902 191 R CB 0.042 30.318 30.300 -0.040 0.000 1.073 191 R HN 0.737 nan 8.270 nan 0.000 0.457 192 L N 2.466 123.616 121.223 -0.122 0.000 2.482 192 L HA 0.265 4.610 4.340 0.009 0.000 0.269 192 L C -0.754 176.077 176.870 -0.066 0.000 0.967 192 L CA -1.278 53.481 54.840 -0.135 0.000 0.851 192 L CB 2.375 44.279 42.059 -0.259 0.000 1.242 192 L HN 0.933 nan 8.230 nan 0.000 0.404 193 D N 5.520 125.899 120.400 -0.036 0.000 2.661 193 D HA -0.059 4.586 4.640 0.009 0.000 0.244 193 D C -1.528 174.769 176.300 -0.006 0.000 1.196 193 D CA -0.464 53.529 54.000 -0.013 0.000 0.881 193 D CB 1.066 41.865 40.800 -0.000 0.000 1.141 193 D HN 0.217 nan 8.370 nan 0.000 0.530 194 P HA -0.337 nan 4.420 nan 0.000 0.222 194 P C 0.976 178.285 177.300 0.016 0.000 1.159 194 P CA 2.684 65.787 63.100 0.005 0.000 0.920 194 P CB 0.002 31.709 31.700 0.011 0.000 0.793 195 A N -0.598 122.234 122.820 0.020 0.000 1.834 195 A HA -0.260 4.066 4.320 0.009 0.000 0.216 195 A C 2.475 180.082 177.584 0.038 0.000 1.203 195 A CA 3.054 55.108 52.037 0.029 0.000 0.621 195 A CB -1.784 17.232 19.000 0.025 0.000 0.841 195 A HN 0.241 nan 8.150 nan 0.000 0.446 196 E N -0.563 119.659 120.200 0.036 0.000 2.147 196 E HA -0.349 4.006 4.350 0.009 0.000 0.199 196 E C 2.081 178.724 176.600 0.071 0.000 1.005 196 E CA 2.140 58.570 56.400 0.049 0.000 0.810 196 E CB -0.932 28.794 29.700 0.044 0.000 0.736 196 E HN 0.830 nan 8.360 nan 0.000 0.460 197 Q N -0.178 119.655 119.800 0.055 0.000 2.050 197 Q HA -0.205 4.140 4.340 0.009 0.000 0.202 197 Q C 1.823 177.892 176.000 0.115 0.000 0.980 197 Q CA 1.864 57.711 55.803 0.073 0.000 0.840 197 Q CB -0.110 28.631 28.738 0.004 0.000 0.898 197 Q HN 0.632 nan 8.270 nan 0.000 0.424 198 D N -0.168 120.284 120.400 0.085 0.000 2.149 198 D HA -0.106 4.539 4.640 0.009 0.000 0.201 198 D C 1.959 178.339 176.300 0.133 0.000 0.972 198 D CA 0.843 54.914 54.000 0.118 0.000 0.835 198 D CB 0.012 40.855 40.800 0.073 0.000 0.966 198 D HN 0.302 nan 8.370 nan 0.000 0.476 199 R N 0.420 120.974 120.500 0.090 0.000 2.115 199 R HA 0.005 4.350 4.340 0.009 0.000 0.226 199 R C 2.447 178.787 176.300 0.067 0.000 1.100 199 R CA 0.279 56.418 56.100 0.066 0.000 0.980 199 R CB -0.191 30.139 30.300 0.051 0.000 0.875 199 R HN 0.203 nan 8.270 nan 0.000 0.445 200 L N -0.073 121.211 121.223 0.100 0.000 2.131 200 L HA -0.025 4.320 4.340 0.009 0.000 0.206 200 L C 2.108 179.035 176.870 0.096 0.000 1.087 200 L CA 0.985 55.887 54.840 0.103 0.000 0.767 200 L CB -0.215 41.937 42.059 0.155 0.000 0.917 200 L HN 0.003 nan 8.230 nan 0.000 0.441 201 F N 0.778 120.715 119.950 -0.021 0.000 2.293 201 F HA -0.108 4.423 4.527 0.008 0.000 0.300 201 F C 2.403 178.144 175.800 -0.098 0.000 1.086 201 F CA 1.338 59.289 58.000 -0.082 0.000 1.375 201 F CB -0.157 38.791 39.000 -0.087 0.000 1.045 201 F HN -0.028 nan 8.300 nan 0.000 0.516 202 R N -0.229 120.173 120.500 -0.163 0.000 2.075 202 R HA 0.014 4.359 4.340 0.009 0.000 0.226 202 R C 2.406 178.591 176.300 -0.192 0.000 1.114 202 R CA 0.920 56.876 56.100 -0.240 0.000 0.972 202 R CB -0.275 29.980 30.300 -0.075 0.000 0.869 202 R HN 0.227 nan 8.270 nan 0.000 0.437 203 R N 0.479 120.917 120.500 -0.103 0.000 2.083 203 R HA -0.059 4.286 4.340 0.009 0.000 0.237 203 R C 1.239 177.465 176.300 -0.123 0.000 1.137 203 R CA 1.020 57.080 56.100 -0.068 0.000 0.951 203 R CB -0.435 29.855 30.300 -0.018 0.000 0.851 203 R HN 0.001 nan 8.270 nan 0.000 0.434 207 R N 1.197 121.708 120.500 0.018 0.000 2.323 207 R HA 0.110 4.455 4.340 0.009 0.000 0.198 207 R C 1.587 177.821 176.300 -0.109 0.000 0.988 207 R CA 1.344 57.409 56.100 -0.058 0.000 1.041 207 R CB 0.236 30.436 30.300 -0.167 0.000 0.926 207 R HN 0.492 nan 8.270 nan 0.000 0.476 208 T N -3.875 110.614 114.554 -0.108 0.000 3.413 208 T HA 0.102 4.457 4.350 0.009 0.000 0.187 208 T C 1.623 176.235 174.700 -0.146 0.000 0.961 208 T CA -0.271 61.714 62.100 -0.192 0.000 1.085 208 T CB -0.626 68.010 68.868 -0.386 0.000 1.345 208 T HN -0.068 nan 8.240 nan 0.000 0.326 209 F N 2.950 122.853 119.950 -0.078 0.000 2.161 209 F HA 0.172 4.704 4.527 0.009 0.000 0.300 209 F C 2.085 177.877 175.800 -0.014 0.000 1.089 209 F CA 1.075 59.047 58.000 -0.047 0.000 1.282 209 F CB -0.545 38.411 39.000 -0.073 0.000 1.010 209 F HN 0.241 nan 8.300 nan 0.000 0.485 210 N N -0.084 118.708 118.700 0.153 0.000 2.421 210 N HA 0.141 4.886 4.740 0.009 0.000 0.201 210 N C 0.854 176.436 175.510 0.120 0.000 1.198 210 N CA 0.647 53.755 53.050 0.096 0.000 0.838 210 N CB 0.218 38.729 38.487 0.039 0.000 1.011 210 N HN 0.214 nan 8.380 nan 0.000 0.463 211 A N -0.692 122.228 122.820 0.166 0.000 2.603 211 A HA 0.246 4.571 4.320 0.009 0.000 0.277 211 A C 0.134 177.862 177.584 0.240 0.000 1.158 211 A CA -0.203 51.993 52.037 0.265 0.000 0.962 211 A CB 0.745 19.972 19.000 0.379 0.000 1.189 211 A HN 0.051 nan 8.150 nan 0.000 0.552 212 V N -0.239 119.770 119.914 0.159 0.000 2.680 212 V HA 0.811 4.936 4.120 0.009 0.000 0.309 212 V C -0.926 175.228 176.094 0.100 0.000 1.052 212 V CA -0.216 62.172 62.300 0.146 0.000 0.908 212 V CB 2.066 33.934 31.823 0.076 0.000 1.001 212 V HN 0.278 nan 8.190 nan 0.000 0.431 213 S N 5.871 121.623 115.700 0.086 0.000 2.720 213 S HA 0.504 4.979 4.470 0.009 0.000 0.278 213 S C 0.159 174.786 174.600 0.044 0.000 1.172 213 S CA -0.702 57.532 58.200 0.057 0.000 1.019 213 S CB 1.127 64.349 63.200 0.037 0.000 1.049 213 S HN 0.587 nan 8.310 nan 0.000 0.483 214 I N 3.162 123.759 120.570 0.045 0.000 2.522 214 I HA 0.133 4.308 4.170 0.009 0.000 0.240 214 I C 1.393 177.497 176.117 -0.021 0.000 1.078 214 I CA 0.995 62.315 61.300 0.034 0.000 1.422 214 I CB -0.719 37.332 38.000 0.084 0.000 1.188 214 I HN 0.764 nan 8.210 nan 0.000 0.442 215 D N -0.788 119.618 120.400 0.010 0.000 2.513 215 D HA 0.002 4.647 4.640 0.009 0.000 0.222 215 D C 0.931 177.229 176.300 -0.004 0.000 1.210 215 D CA 0.981 54.959 54.000 -0.038 0.000 0.825 215 D CB -0.168 40.669 40.800 0.060 0.000 1.037 215 D HN 0.396 nan 8.370 nan 0.000 0.506 216 T N -2.947 111.613 114.554 0.010 0.000 7.578 216 T HA -0.260 4.095 4.350 0.009 0.000 0.299 216 T C -0.280 174.434 174.700 0.024 0.000 2.097 216 T CA 1.156 63.263 62.100 0.012 0.000 3.248 216 T CB -2.407 66.459 68.868 -0.004 0.000 2.014 216 T HN 0.234 nan 8.240 nan 0.000 1.198 217 D N 2.681 123.105 120.400 0.040 0.000 2.896 217 D HA 0.262 4.907 4.640 0.009 0.000 0.240 217 D C 0.264 176.589 176.300 0.041 0.000 1.193 217 D CA 0.181 54.205 54.000 0.041 0.000 0.983 217 D CB 0.431 41.264 40.800 0.055 0.000 1.074 217 D HN 0.606 nan 8.370 nan 0.000 0.496 218 T N 0.872 115.449 114.554 0.038 0.000 2.656 218 T HA -0.019 4.336 4.350 0.009 0.000 0.263 218 T C 1.165 175.892 174.700 0.045 0.000 1.017 218 T CA 0.141 62.267 62.100 0.043 0.000 1.216 218 T CB 0.037 68.930 68.868 0.042 0.000 0.989 218 T HN 0.291 nan 8.240 nan 0.000 0.507 219 S N 2.857 118.586 115.700 0.048 0.000 2.587 219 S HA 0.109 4.584 4.470 0.009 0.000 0.260 219 S C 1.396 176.032 174.600 0.061 0.000 1.353 219 S CA -0.089 58.139 58.200 0.047 0.000 0.995 219 S CB 0.490 63.718 63.200 0.047 0.000 0.912 219 S HN 0.815 nan 8.310 nan 0.000 0.568 220 T N -2.076 112.517 114.554 0.065 0.000 3.163 220 T HA 0.364 4.719 4.350 0.009 0.000 0.252 220 T C 0.546 175.296 174.700 0.084 0.000 1.056 220 T CA -0.032 62.123 62.100 0.092 0.000 0.947 220 T CB -0.359 68.577 68.868 0.113 0.000 1.016 220 T HN 0.514 nan 8.240 nan 0.000 0.554 221 S N 0.317 116.063 115.700 0.077 0.000 2.904 221 S HA 0.182 4.657 4.470 0.009 0.000 0.260 221 S C -0.458 174.197 174.600 0.092 0.000 1.000 221 S CA -0.622 57.627 58.200 0.082 0.000 1.274 221 S CB 0.295 63.537 63.200 0.069 0.000 1.196 221 S HN 0.412 nan 8.310 nan 0.000 0.678 222 D N 3.431 123.880 120.400 0.082 0.000 2.571 222 D HA 0.210 4.855 4.640 0.009 0.000 0.231 222 D C -0.108 176.253 176.300 0.101 0.000 1.133 222 D CA 1.299 55.336 54.000 0.060 0.000 0.862 222 D CB 0.602 41.431 40.800 0.047 0.000 1.179 222 D HN 0.102 nan 8.370 nan 0.000 0.474 223 T N 0.592 115.163 114.554 0.028 0.000 3.041 223 T HA 0.640 4.995 4.350 0.009 0.000 0.321 223 T C -1.059 173.531 174.700 -0.184 0.000 1.184 223 T CA -0.722 61.422 62.100 0.073 0.000 1.050 223 T CB 1.801 70.821 68.868 0.254 0.000 1.159 223 T HN 0.378 nan 8.240 nan 0.000 0.469 224 A N 2.584 125.272 122.820 -0.219 0.000 2.375 224 A HA 0.837 5.162 4.320 0.009 0.000 0.295 224 A C -0.938 176.603 177.584 -0.072 0.000 1.066 224 A CA -0.626 51.271 52.037 -0.233 0.000 0.722 224 A CB 1.006 19.846 19.000 -0.268 0.000 1.206 224 A HN 0.692 nan 8.150 nan 0.000 0.435 225 V N 1.681 121.568 119.914 -0.045 0.000 2.914 225 V HA 0.745 4.870 4.120 0.009 0.000 0.314 225 V C -0.929 174.950 176.094 -0.359 0.000 1.084 225 V CA -0.775 61.366 62.300 -0.265 0.000 0.963 225 V CB 1.824 33.490 31.823 -0.262 0.000 1.025 225 V HN 0.888 nan 8.190 nan 0.000 0.432 226 L N 2.957 123.719 121.223 -0.770 0.000 2.376 226 L HA 0.776 5.121 4.340 0.009 0.000 0.275 226 L C -1.532 175.076 176.870 -0.438 0.000 0.987 226 L CA -0.048 54.486 54.840 -0.510 0.000 0.828 226 L CB 1.319 42.960 42.059 -0.698 0.000 1.249 226 L HN 0.483 nan 8.230 nan 0.000 0.409 227 F N 3.975 123.905 119.950 -0.033 0.000 2.495 227 F HA 0.855 5.387 4.527 0.008 0.000 0.327 227 F C 0.215 176.060 175.800 0.076 0.000 1.103 227 F CA -0.528 57.472 58.000 -0.001 0.000 0.949 227 F CB 2.230 41.207 39.000 -0.037 0.000 1.142 227 F HN 0.616 nan 8.300 nan 0.000 0.457 228 A N 2.858 125.873 122.820 0.326 0.000 2.466 228 A HA 0.607 4.932 4.320 0.009 0.000 0.284 228 A C -1.585 176.116 177.584 0.196 0.000 1.049 228 A CA -0.946 51.242 52.037 0.252 0.000 0.760 228 A CB 0.733 19.776 19.000 0.071 0.000 1.274 228 A HN 0.746 nan 8.150 nan 0.000 0.412 229 N N 1.407 120.228 118.700 0.202 0.000 2.372 229 N HA 0.488 5.233 4.740 0.009 0.000 0.291 229 N C 1.040 176.559 175.510 0.015 0.000 1.024 229 N CA -0.129 52.960 53.050 0.065 0.000 0.873 229 N CB 1.655 40.128 38.487 -0.023 0.000 1.206 229 N HN 0.460 nan 8.380 nan 0.000 0.486 230 G N 1.442 110.239 108.800 -0.005 0.000 2.485 230 G HA2 -0.256 3.709 3.960 0.009 0.000 0.221 230 G HA3 -0.256 3.709 3.960 0.009 0.000 0.221 230 G C 1.131 176.016 174.900 -0.025 0.000 1.115 230 G CA 0.623 45.713 45.100 -0.017 0.000 0.751 230 G HN 0.674 nan 8.290 nan 0.000 0.567 231 L N -0.362 120.834 121.223 -0.045 0.000 2.543 231 L HA -0.340 4.005 4.340 0.009 0.000 0.216 231 L C 2.468 179.316 176.870 -0.036 0.000 1.098 231 L CA 1.418 56.222 54.840 -0.060 0.000 0.805 231 L CB -0.738 41.249 42.059 -0.119 0.000 0.883 231 L HN 0.425 nan 8.230 nan 0.000 0.445 232 A N -0.940 121.871 122.820 -0.015 0.000 2.545 232 A HA 0.535 4.860 4.320 0.009 0.000 0.263 232 A C 0.984 178.572 177.584 0.007 0.000 1.202 232 A CA 0.525 52.564 52.037 0.004 0.000 0.959 232 A CB 0.545 19.562 19.000 0.028 0.000 1.124 232 A HN 0.587 nan 8.150 nan 0.000 0.543 233 G N -1.536 107.262 108.800 -0.003 0.000 2.788 233 G HA2 0.458 4.423 3.960 0.009 0.000 0.686 233 G HA3 0.458 4.423 3.960 0.009 0.000 0.686 233 G C -0.363 174.533 174.900 -0.007 0.000 1.147 233 G CA -0.077 45.022 45.100 -0.001 0.000 0.755 233 G HN 1.359 nan 8.290 nan 0.000 0.634 234 E N 1.214 121.408 120.200 -0.010 0.000 2.238 234 E HA 0.506 4.861 4.350 0.009 0.000 0.264 234 E C 0.882 177.478 176.600 -0.007 0.000 1.136 234 E CA 0.395 56.783 56.400 -0.019 0.000 0.929 234 E CB 0.858 30.550 29.700 -0.014 0.000 1.010 234 E HN 1.679 nan 8.360 nan 0.000 0.440 235 V N 2.984 122.890 119.914 -0.014 0.000 2.997 235 V HA 0.242 4.367 4.120 0.009 0.000 0.311 235 V C 0.554 176.667 176.094 0.033 0.000 1.066 235 V CA -0.715 61.599 62.300 0.024 0.000 1.039 235 V CB 1.888 33.747 31.823 0.060 0.000 1.081 235 V HN 0.944 nan 8.190 nan 0.000 0.467 236 D N 1.334 121.775 120.400 0.067 0.000 2.488 236 D HA 0.237 4.882 4.640 0.009 0.000 0.238 236 D C 0.894 177.264 176.300 0.117 0.000 1.138 236 D CA 0.760 54.805 54.000 0.075 0.000 0.873 236 D CB 1.449 42.293 40.800 0.073 0.000 1.183 236 D HN 0.633 nan 8.370 nan 0.000 0.458 237 A N 3.675 126.551 122.820 0.093 0.000 1.845 237 A HA -0.011 4.314 4.320 0.009 0.000 0.215 237 A C 2.125 179.804 177.584 0.157 0.000 1.195 237 A CA 1.748 53.860 52.037 0.125 0.000 0.616 237 A CB -1.364 17.683 19.000 0.079 0.000 0.832 237 A HN 0.705 nan 8.150 nan 0.000 0.443 238 G N -0.997 107.863 108.800 0.101 0.000 2.491 238 G HA2 -0.169 3.796 3.960 0.009 0.000 0.218 238 G HA3 -0.169 3.796 3.960 0.009 0.000 0.218 238 G C 1.574 176.525 174.900 0.086 0.000 1.180 238 G CA 2.658 47.806 45.100 0.080 0.000 0.774 238 G HN 0.781 nan 8.290 nan 0.000 0.562 239 E N 0.364 120.619 120.200 0.092 0.000 2.049 239 E HA -0.217 4.138 4.350 0.009 0.000 0.198 239 E C 2.135 178.801 176.600 0.109 0.000 1.007 239 E CA 1.500 57.951 56.400 0.086 0.000 0.809 239 E CB -0.879 28.877 29.700 0.092 0.000 0.749 239 E HN 0.524 nan 8.360 nan 0.000 0.450 240 F N 1.121 121.090 119.950 0.031 0.000 2.408 240 F HA 0.005 4.537 4.527 0.008 0.000 0.300 240 F C 2.174 177.996 175.800 0.038 0.000 1.090 240 F CA 1.890 59.913 58.000 0.038 0.000 1.427 240 F CB 0.090 39.114 39.000 0.041 0.000 1.070 240 F HN 0.378 nan 8.300 nan 0.000 0.549 241 E N 0.389 120.587 120.200 -0.002 0.000 2.014 241 E HA -0.140 4.215 4.350 0.009 0.000 0.190 241 E C 2.433 178.971 176.600 -0.103 0.000 0.980 241 E CA 1.241 57.602 56.400 -0.064 0.000 0.807 241 E CB -0.350 29.374 29.700 0.040 0.000 0.770 241 E HN 0.435 nan 8.360 nan 0.000 0.451 242 E N 0.838 121.006 120.200 -0.053 0.000 2.253 242 E HA -0.287 4.069 4.350 0.009 0.000 0.202 242 E C 1.700 178.249 176.600 -0.086 0.000 1.014 242 E CA 1.714 58.077 56.400 -0.062 0.000 0.823 242 E CB -0.999 28.668 29.700 -0.056 0.000 0.736 242 E HN 0.468 nan 8.360 nan 0.000 0.478 243 A N 0.327 123.052 122.820 -0.158 0.000 1.821 243 A HA 0.138 4.463 4.320 0.009 0.000 0.215 243 A C 2.437 179.885 177.584 -0.226 0.000 1.216 243 A CA 1.720 53.632 52.037 -0.208 0.000 0.615 243 A CB -0.912 17.885 19.000 -0.339 0.000 0.862 243 A HN 0.850 nan 8.150 nan 0.000 0.450 244 L N -0.562 120.390 121.223 -0.452 0.000 2.123 244 L HA -0.290 4.055 4.340 0.009 0.000 0.217 244 L C 2.391 179.162 176.870 -0.166 0.000 1.081 244 L CA 2.847 57.469 54.840 -0.362 0.000 0.772 244 L CB -0.848 40.923 42.059 -0.481 0.000 0.890 244 L HN 0.674 nan 8.230 nan 0.000 0.437 245 H N -1.023 117.928 119.070 -0.198 0.000 2.353 245 H HA -0.116 4.445 4.556 0.009 0.000 0.300 245 H C 1.949 177.215 175.328 -0.105 0.000 1.090 245 H CA 1.998 57.962 56.048 -0.139 0.000 1.327 245 H CB -0.070 29.619 29.762 -0.121 0.000 1.383 245 H HN 0.399 nan 8.280 nan 0.000 0.508 246 T N 0.749 115.363 114.554 0.100 0.000 2.737 246 T HA -0.064 4.291 4.350 0.009 0.000 0.265 246 T C 2.253 176.984 174.700 0.050 0.000 1.038 246 T CA 1.398 63.527 62.100 0.048 0.000 1.144 246 T CB -0.574 68.292 68.868 -0.004 0.000 0.866 246 T HN 0.472 nan 8.240 nan 0.000 0.434 247 A N 1.487 124.354 122.820 0.078 0.000 1.908 247 A HA 0.105 4.430 4.320 0.009 0.000 0.218 247 A C 2.609 180.374 177.584 0.301 0.000 1.181 247 A CA 1.960 54.112 52.037 0.192 0.000 0.627 247 A CB -1.118 18.074 19.000 0.321 0.000 0.818 247 A HN 0.513 nan 8.150 nan 0.000 0.445 248 A N -0.632 122.347 122.820 0.266 0.000 1.841 248 A HA 0.004 4.330 4.320 0.009 0.000 0.214 248 A C 2.080 179.590 177.584 -0.124 0.000 1.195 248 A CA 1.646 53.836 52.037 0.255 0.000 0.611 248 A CB -0.775 18.249 19.000 0.041 0.000 0.835 248 A HN 0.652 nan 8.150 nan 0.000 0.443 249 L N -0.134 121.002 121.223 -0.146 0.000 2.189 249 L HA -0.135 4.211 4.340 0.009 0.000 0.214 249 L C 2.586 179.315 176.870 -0.234 0.000 1.097 249 L CA 1.838 56.535 54.840 -0.239 0.000 0.764 249 L CB -0.898 41.118 42.059 -0.073 0.000 0.900 249 L HN 0.418 nan 8.230 nan 0.000 0.436 250 A N -0.318 122.433 122.820 -0.115 0.000 1.824 250 A HA -0.204 4.121 4.320 0.009 0.000 0.215 250 A C 2.161 179.662 177.584 -0.138 0.000 1.209 250 A CA 1.970 53.948 52.037 -0.097 0.000 0.614 250 A CB -1.117 17.860 19.000 -0.037 0.000 0.852 250 A HN 0.419 nan 8.150 nan 0.000 0.447 251 L N -0.193 120.973 121.223 -0.095 0.000 2.211 251 L HA -0.232 4.113 4.340 0.009 0.000 0.216 251 L C 2.392 179.136 176.870 -0.210 0.000 1.092 251 L CA 1.062 55.851 54.840 -0.084 0.000 0.767 251 L CB -0.749 41.349 42.059 0.066 0.000 0.894 251 L HN 0.278 nan 8.230 nan 0.000 0.437 252 V N -0.418 119.240 119.914 -0.426 0.000 2.379 252 V HA -0.219 3.906 4.120 0.009 0.000 0.245 252 V C 2.436 178.310 176.094 -0.367 0.000 1.044 252 V CA 1.627 63.605 62.300 -0.537 0.000 1.036 252 V CB -0.359 31.005 31.823 -0.766 0.000 0.664 252 V HN 0.411 nan 8.190 nan 0.000 0.453 253 K N -0.153 120.038 120.400 -0.349 0.000 2.217 253 K HA -0.143 4.182 4.320 0.009 0.000 0.202 253 K C 1.717 178.247 176.600 -0.115 0.000 1.051 253 K CA 1.481 57.633 56.287 -0.225 0.000 0.952 253 K CB -0.208 32.178 32.500 -0.189 0.000 0.736 253 K HN 0.451 nan 8.250 nan 0.000 0.453 254 D N 0.842 121.177 120.400 -0.109 0.000 2.219 254 D HA -0.074 4.571 4.640 0.009 0.000 0.205 254 D C 1.632 177.909 176.300 -0.039 0.000 0.970 254 D CA 0.846 54.812 54.000 -0.058 0.000 0.851 254 D CB 0.085 40.855 40.800 -0.049 0.000 0.943 254 D HN 0.152 nan 8.370 nan 0.000 0.488 255 I N 0.313 120.851 120.570 -0.054 0.000 2.339 255 I HA -0.095 4.080 4.170 0.009 0.000 0.245 255 I C 2.339 178.453 176.117 -0.004 0.000 1.096 255 I CA 0.564 61.853 61.300 -0.018 0.000 1.408 255 I CB -0.135 37.857 38.000 -0.013 0.000 1.092 255 I HN -0.054 nan 8.210 nan 0.000 0.423 256 A N 0.014 122.824 122.820 -0.018 0.000 1.908 256 A HA -0.196 4.129 4.320 0.009 0.000 0.218 256 A C 2.435 180.035 177.584 0.027 0.000 1.181 256 A CA 2.224 54.275 52.037 0.024 0.000 0.627 256 A CB -0.668 18.363 19.000 0.053 0.000 0.818 256 A HN 0.361 nan 8.150 nan 0.000 0.445 257 S N -0.960 114.747 115.700 0.010 0.000 2.436 257 S HA -0.078 4.397 4.470 0.009 0.000 0.228 257 S C 1.303 175.912 174.600 0.015 0.000 1.014 257 S CA 1.189 59.397 58.200 0.014 0.000 0.950 257 S CB -0.200 63.001 63.200 0.003 0.000 0.784 257 S HN 0.664 nan 8.310 nan 0.000 0.504 258 D N 1.083 121.490 120.400 0.011 0.000 2.358 258 D HA 0.223 4.868 4.640 0.009 0.000 0.224 258 D C 0.794 177.108 176.300 0.023 0.000 1.123 258 D CA -0.168 53.839 54.000 0.012 0.000 0.833 258 D CB -0.167 40.636 40.800 0.005 0.000 0.946 258 D HN 0.271 nan 8.370 nan 0.000 0.505 259 G N 0.535 109.357 108.800 0.036 0.000 2.474 259 G HA2 -0.056 3.909 3.960 0.009 0.000 0.233 259 G HA3 -0.056 3.909 3.960 0.009 0.000 0.233 259 G C -0.038 174.903 174.900 0.068 0.000 1.278 259 G CA -0.402 44.734 45.100 0.061 0.000 0.861 259 G HN 0.281 nan 8.290 nan 0.000 0.567 260 E N 0.628 120.883 120.200 0.092 0.000 2.491 260 E HA 0.281 4.636 4.350 0.009 0.000 0.250 260 E C 1.379 178.044 176.600 0.108 0.000 1.061 260 E CA 1.029 57.460 56.400 0.052 0.000 0.942 260 E CB 0.123 29.802 29.700 -0.034 0.000 0.957 260 E HN 0.945 nan 8.360 nan 0.000 0.480 261 G N 2.852 111.677 108.800 0.042 0.000 2.234 261 G HA2 -0.389 3.576 3.960 0.009 0.000 0.260 261 G HA3 -0.389 3.576 3.960 0.009 0.000 0.260 261 G C 0.545 175.472 174.900 0.045 0.000 0.987 261 G CA -0.055 45.073 45.100 0.046 0.000 0.625 261 G HN 0.842 nan 8.290 nan 0.000 0.532 262 A N 0.031 122.885 122.820 0.056 0.000 2.587 262 A HA 0.606 4.932 4.320 0.009 0.000 0.235 262 A C 1.494 179.111 177.584 0.055 0.000 1.044 262 A CA 1.512 53.578 52.037 0.049 0.000 0.754 262 A CB 0.376 19.404 19.000 0.047 0.000 0.968 262 A HN 1.946 nan 8.150 nan 0.000 0.509 263 A N 2.198 125.066 122.820 0.080 0.000 2.287 263 A HA 0.403 4.728 4.320 0.009 0.000 0.214 263 A C 0.524 178.142 177.584 0.056 0.000 1.228 263 A CA 0.792 52.882 52.037 0.088 0.000 0.939 263 A CB 0.220 19.322 19.000 0.169 0.000 0.992 263 A HN 0.950 nan 8.150 nan 0.000 0.502 264 K N 0.043 120.476 120.400 0.055 0.000 2.575 264 K HA 0.503 4.828 4.320 0.009 0.000 0.255 264 K C -1.122 175.499 176.600 0.035 0.000 0.953 264 K CA -0.601 55.704 56.287 0.029 0.000 0.840 264 K CB 1.054 33.558 32.500 0.006 0.000 1.303 264 K HN 0.179 nan 8.250 nan 0.000 0.438 265 L N 4.304 125.547 121.223 0.034 0.000 2.410 265 L HA 0.402 4.747 4.340 0.009 0.000 0.273 265 L C -0.875 176.032 176.870 0.062 0.000 1.152 265 L CA -0.356 54.517 54.840 0.054 0.000 0.855 265 L CB 0.374 42.468 42.059 0.059 0.000 1.129 265 L HN 0.634 nan 8.230 nan 0.000 0.463 266 I N 4.827 125.441 120.570 0.073 0.000 2.412 266 I HA 0.371 4.546 4.170 0.009 0.000 0.296 266 I C -0.372 175.781 176.117 0.060 0.000 0.987 266 I CA -0.460 60.880 61.300 0.066 0.000 1.180 266 I CB 1.837 39.871 38.000 0.056 0.000 1.340 266 I HN 0.686 nan 8.210 nan 0.000 0.455 267 E N 5.649 125.865 120.200 0.026 0.000 2.218 267 E HA 0.469 4.824 4.350 0.009 0.000 0.263 267 E C -1.726 174.807 176.600 -0.111 0.000 0.879 267 E CA -0.609 55.735 56.400 -0.095 0.000 0.762 267 E CB 2.050 31.729 29.700 -0.035 0.000 1.166 267 E HN 0.345 nan 8.360 nan 0.000 0.415 268 V N 4.998 124.804 119.914 -0.181 0.000 2.347 268 V HA 0.242 4.367 4.120 0.009 0.000 0.280 268 V C -0.314 175.696 176.094 -0.139 0.000 1.021 268 V CA -0.618 61.611 62.300 -0.119 0.000 0.847 268 V CB 1.278 33.054 31.823 -0.079 0.000 0.990 268 V HN 0.702 nan 8.190 nan 0.000 0.444 269 Q N 3.820 123.557 119.800 -0.105 0.000 2.400 269 Q HA 0.532 4.877 4.340 0.009 0.000 0.255 269 Q C -0.998 174.967 176.000 -0.059 0.000 1.008 269 Q CA -0.439 55.308 55.803 -0.092 0.000 0.841 269 Q CB 2.187 30.876 28.738 -0.082 0.000 1.220 269 Q HN 0.633 nan 8.270 nan 0.000 0.474 270 V N 2.395 122.291 119.914 -0.029 0.000 2.435 270 V HA 0.589 4.714 4.120 0.009 0.000 0.290 270 V C 0.285 176.379 176.094 0.001 0.000 1.030 270 V CA -0.509 61.787 62.300 -0.008 0.000 0.881 270 V CB 1.436 33.271 31.823 0.021 0.000 0.983 270 V HN 0.880 nan 8.190 nan 0.000 0.445 271 T N -0.107 114.442 114.554 -0.008 0.000 2.883 271 T HA 0.688 5.044 4.350 0.009 0.000 0.301 271 T C 0.618 175.315 174.700 -0.005 0.000 1.158 271 T CA 0.069 62.165 62.100 -0.006 0.000 1.007 271 T CB 1.780 70.636 68.868 -0.020 0.000 1.186 271 T HN 1.886 nan 8.240 nan 0.000 0.499 272 G N 0.170 108.969 108.800 -0.003 0.000 2.148 272 G HA2 0.106 4.071 3.960 0.009 0.000 0.254 272 G HA3 0.106 4.071 3.960 0.009 0.000 0.254 272 G C 0.468 175.369 174.900 0.002 0.000 0.981 272 G CA 0.133 45.231 45.100 -0.003 0.000 0.670 272 G HN 1.589 nan 8.290 nan 0.000 0.528 273 A N 0.022 122.847 122.820 0.008 0.000 2.406 273 A HA 0.652 4.977 4.320 0.009 0.000 0.243 273 A C 1.569 179.157 177.584 0.007 0.000 1.082 273 A CA 0.896 52.938 52.037 0.008 0.000 0.786 273 A CB 0.140 19.149 19.000 0.016 0.000 1.029 273 A HN 1.291 nan 8.150 nan 0.000 0.495 274 R N 0.222 120.724 120.500 0.003 0.000 2.241 274 R HA -0.027 4.318 4.340 0.009 0.000 0.224 274 R C -0.089 176.214 176.300 0.005 0.000 1.101 274 R CA 1.533 57.634 56.100 0.002 0.000 0.995 274 R CB -0.323 29.976 30.300 -0.002 0.000 0.870 274 R HN 0.822 nan 8.270 nan 0.000 0.463 275 D N -2.120 118.285 120.400 0.008 0.000 2.769 275 D HA -0.009 4.636 4.640 0.009 0.000 0.309 275 D C -0.769 175.548 176.300 0.028 0.000 1.315 275 D CA -0.601 53.408 54.000 0.015 0.000 0.780 275 D CB 0.043 40.846 40.800 0.006 0.000 1.312 275 D HN -0.202 nan 8.370 nan 0.000 0.437 276 D N 0.089 120.517 120.400 0.047 0.000 2.144 276 D HA -0.003 4.642 4.640 0.009 0.000 0.199 276 D C 1.977 178.282 176.300 0.009 0.000 0.984 276 D CA 2.225 56.282 54.000 0.095 0.000 0.834 276 D CB -0.477 40.411 40.800 0.147 0.000 0.955 276 D HN 0.521 nan 8.370 nan 0.000 0.465 277 A N 0.739 123.536 122.820 -0.038 0.000 1.883 277 A HA -0.271 4.054 4.320 0.009 0.000 0.217 277 A C 2.137 179.653 177.584 -0.113 0.000 1.186 277 A CA 1.926 53.900 52.037 -0.105 0.000 0.624 277 A CB -0.769 18.191 19.000 -0.068 0.000 0.822 277 A HN 0.261 nan 8.150 nan 0.000 0.444 278 Q N -0.786 118.979 119.800 -0.058 0.000 2.119 278 Q HA -0.103 4.242 4.340 0.009 0.000 0.201 278 Q C 2.224 178.199 176.000 -0.041 0.000 0.972 278 Q CA 1.366 57.141 55.803 -0.047 0.000 0.847 278 Q CB -0.316 28.408 28.738 -0.023 0.000 0.903 278 Q HN 0.626 nan 8.270 nan 0.000 0.433 279 A N 1.397 124.211 122.820 -0.010 0.000 1.877 279 A HA -0.236 4.089 4.320 0.009 0.000 0.216 279 A C 2.033 179.624 177.584 0.011 0.000 1.186 279 A CA 1.786 53.845 52.037 0.037 0.000 0.620 279 A CB -0.587 18.490 19.000 0.127 0.000 0.822 279 A HN 0.370 nan 8.150 nan 0.000 0.443 280 K N -0.557 119.762 120.400 -0.136 0.000 2.097 280 K HA -0.177 4.148 4.320 0.009 0.000 0.206 280 K C 2.331 178.811 176.600 -0.200 0.000 1.049 280 K CA 1.411 57.476 56.287 -0.370 0.000 0.933 280 K CB -0.192 31.609 32.500 -1.164 0.000 0.717 280 K HN 0.449 nan 8.250 nan 0.000 0.442 281 R N 0.291 120.692 120.500 -0.164 0.000 2.082 281 R HA -0.141 4.204 4.340 0.009 0.000 0.234 281 R C 2.119 178.381 176.300 -0.063 0.000 1.136 281 R CA 1.948 57.986 56.100 -0.104 0.000 0.935 281 R CB -0.372 29.878 30.300 -0.083 0.000 0.842 281 R HN 0.072 nan 8.270 nan 0.000 0.430 282 V N 0.420 120.307 119.914 -0.045 0.000 2.407 282 V HA -0.184 3.941 4.120 0.009 0.000 0.248 282 V C 2.395 178.474 176.094 -0.025 0.000 1.055 282 V CA 2.013 64.296 62.300 -0.029 0.000 1.049 282 V CB -1.010 30.802 31.823 -0.019 0.000 0.662 282 V HN 0.701 nan 8.190 nan 0.000 0.455 283 G N 0.081 108.870 108.800 -0.019 0.000 2.514 283 G HA2 -0.270 3.695 3.960 0.009 0.000 0.217 283 G HA3 -0.270 3.695 3.960 0.009 0.000 0.217 283 G C 1.654 176.544 174.900 -0.017 0.000 1.198 283 G CA 0.859 45.954 45.100 -0.008 0.000 0.780 283 G HN 0.370 nan 8.290 nan 0.000 0.565 284 K N 0.319 120.703 120.400 -0.026 0.000 2.057 284 K HA -0.058 4.268 4.320 0.009 0.000 0.207 284 K C 2.738 179.324 176.600 -0.022 0.000 1.049 284 K CA 1.483 57.756 56.287 -0.023 0.000 0.931 284 K CB -1.137 31.343 32.500 -0.035 0.000 0.714 284 K HN 0.319 nan 8.250 nan 0.000 0.440 285 T N 1.536 116.074 114.554 -0.027 0.000 2.759 285 T HA -0.109 4.246 4.350 0.009 0.000 0.269 285 T C 2.127 176.815 174.700 -0.020 0.000 1.042 285 T CA 1.427 63.513 62.100 -0.024 0.000 1.140 285 T CB -0.253 68.600 68.868 -0.025 0.000 0.864 285 T HN -0.077 nan 8.240 nan 0.000 0.455 286 V N 0.719 120.623 119.914 -0.018 0.000 2.231 286 V HA -0.084 4.041 4.120 0.009 0.000 0.240 286 V C 2.537 178.628 176.094 -0.006 0.000 1.039 286 V CA 1.172 63.465 62.300 -0.011 0.000 0.998 286 V CB -0.935 30.879 31.823 -0.015 0.000 0.639 286 V HN 0.286 nan 8.190 nan 0.000 0.451 287 V N 1.093 121.002 119.914 -0.008 0.000 2.660 287 V HA -0.245 3.880 4.120 0.009 0.000 0.257 287 V C 1.924 178.012 176.094 -0.011 0.000 1.088 287 V CA 2.341 64.639 62.300 -0.004 0.000 1.106 287 V CB -0.644 31.177 31.823 -0.004 0.000 0.686 287 V HN 0.635 nan 8.190 nan 0.000 0.481 288 N N -0.557 118.133 118.700 -0.017 0.000 2.254 288 N HA 0.079 4.824 4.740 0.009 0.000 0.190 288 N C 0.773 176.262 175.510 -0.035 0.000 1.107 288 N CA 0.536 53.569 53.050 -0.029 0.000 0.869 288 N CB 0.366 38.838 38.487 -0.025 0.000 0.983 288 N HN 0.397 nan 8.380 nan 0.000 0.487 289 S N 2.387 118.072 115.700 -0.025 0.000 2.466 289 S HA 0.137 4.612 4.470 0.009 0.000 0.286 289 S C -1.450 173.132 174.600 -0.031 0.000 1.221 289 S CA -1.249 56.935 58.200 -0.025 0.000 1.091 289 S CB 0.911 64.102 63.200 -0.016 0.000 0.956 289 S HN -0.025 nan 8.310 nan 0.000 0.501 290 P HA -0.146 nan 4.420 nan 0.000 0.216 290 P C 1.362 178.642 177.300 -0.033 0.000 1.153 290 P CA 1.200 64.269 63.100 -0.052 0.000 0.858 290 P CB 0.062 31.730 31.700 -0.055 0.000 0.789 291 L N -1.551 119.657 121.223 -0.025 0.000 2.083 291 L HA -0.136 4.209 4.340 0.009 0.000 0.209 291 L C 2.363 179.230 176.870 -0.005 0.000 1.083 291 L CA 1.255 56.084 54.840 -0.019 0.000 0.752 291 L CB -0.967 41.077 42.059 -0.025 0.000 0.899 291 L HN -0.101 nan 8.230 nan 0.000 0.433 292 V N -0.151 119.765 119.914 0.003 0.000 2.270 292 V HA -0.283 3.843 4.120 0.009 0.000 0.245 292 V C 2.496 178.611 176.094 0.034 0.000 1.043 292 V CA 1.665 63.984 62.300 0.032 0.000 1.014 292 V CB -0.479 31.367 31.823 0.038 0.000 0.645 292 V HN 0.375 nan 8.190 nan 0.000 0.447 293 K N 0.225 120.631 120.400 0.011 0.000 2.089 293 K HA -0.254 4.071 4.320 0.009 0.000 0.210 293 K C 2.143 178.756 176.600 0.021 0.000 1.048 293 K CA 2.244 58.532 56.287 0.002 0.000 0.926 293 K CB -0.443 32.031 32.500 -0.045 0.000 0.714 293 K HN 0.750 nan 8.250 nan 0.000 0.448 294 T N -2.091 112.473 114.554 0.016 0.000 3.043 294 T HA 0.118 4.473 4.350 0.009 0.000 0.263 294 T C 1.912 176.655 174.700 0.072 0.000 1.094 294 T CA 0.658 62.790 62.100 0.054 0.000 1.127 294 T CB 0.073 68.955 68.868 0.023 0.000 0.905 294 T HN 0.169 nan 8.240 nan 0.000 0.490 295 A N 1.622 124.461 122.820 0.033 0.000 1.855 295 A HA 0.100 4.426 4.320 0.009 0.000 0.215 295 A C 2.557 180.138 177.584 -0.004 0.000 1.191 295 A CA 1.414 53.453 52.037 0.004 0.000 0.613 295 A CB -1.126 17.873 19.000 -0.002 0.000 0.829 295 A HN 0.368 nan 8.150 nan 0.000 0.442 296 V N 0.000 119.930 119.914 0.025 0.000 2.392 296 V HA -0.302 3.824 4.120 0.009 0.000 0.249 296 V C 2.497 178.600 176.094 0.016 0.000 1.059 296 V CA 2.567 64.876 62.300 0.013 0.000 1.051 296 V CB -1.118 30.739 31.823 0.056 0.000 0.658 296 V HN 0.857 nan 8.190 nan 0.000 0.455 297 H N 1.136 120.189 119.070 -0.028 0.000 2.353 297 H HA -0.053 4.508 4.556 0.009 0.000 0.300 297 H C 2.044 177.353 175.328 -0.032 0.000 1.090 297 H CA 1.744 57.776 56.048 -0.026 0.000 1.327 297 H CB -0.461 29.289 29.762 -0.020 0.000 1.383 297 H HN 0.379 nan 8.280 nan 0.000 0.508 298 G N -1.754 106.953 108.800 -0.155 0.000 3.181 298 G HA2 0.023 3.988 3.960 0.009 0.000 0.219 298 G HA3 0.023 3.988 3.960 0.009 0.000 0.219 298 G C 0.556 175.361 174.900 -0.159 0.000 1.182 298 G CA 0.345 45.325 45.100 -0.200 0.000 0.791 298 G HN 0.623 nan 8.290 nan 0.000 0.537 299 C N 0.037 119.246 119.300 -0.151 0.000 4.326 299 C HA -0.150 4.316 4.460 0.009 0.000 0.284 299 C C 0.579 175.487 174.990 -0.137 0.000 1.419 299 C CA 0.271 59.208 59.018 -0.135 0.000 1.920 299 C CB -2.264 25.401 27.740 -0.125 0.000 1.306 299 C HN 0.680 nan 8.230 nan 0.000 0.786 300 D N 1.080 121.400 120.400 -0.133 0.000 2.313 300 D HA 0.317 4.963 4.640 0.009 0.000 0.239 300 D C -0.658 175.507 176.300 -0.226 0.000 1.142 300 D CA -2.089 51.826 54.000 -0.142 0.000 0.847 300 D CB 1.010 41.748 40.800 -0.103 0.000 1.082 300 D HN 0.263 nan 8.370 nan 0.000 0.480 301 P HA -0.064 nan 4.420 nan 0.000 0.252 301 P C 0.131 177.214 177.300 -0.361 0.000 1.265 301 P CA -0.258 62.421 63.100 -0.702 0.000 0.775 301 P CB -0.192 31.151 31.700 -0.595 0.000 1.128 302 N N 1.981 120.588 118.700 -0.154 0.000 1.998 302 N HA -0.156 4.589 4.740 0.009 0.000 0.276 302 N C 1.100 176.651 175.510 0.067 0.000 1.364 302 N CA 0.323 53.310 53.050 -0.104 0.000 1.034 302 N CB -0.170 38.254 38.487 -0.105 0.000 1.454 302 N HN 0.420 nan 8.380 nan 0.000 0.476 303 W N 2.538 123.988 121.300 0.249 0.000 2.678 303 W HA 0.153 4.819 4.660 0.009 0.000 0.256 303 W C 1.252 177.817 176.519 0.077 0.000 1.280 303 W CA 0.297 57.821 57.345 0.297 0.000 1.345 303 W CB -0.896 28.759 29.460 0.324 0.000 1.118 303 W HN 0.368 nan 8.180 nan 0.000 0.629 304 G N 1.654 110.049 108.800 -0.675 0.000 2.443 304 G HA2 -0.210 3.755 3.960 0.009 0.000 0.219 304 G HA3 -0.210 3.755 3.960 0.009 0.000 0.219 304 G C 1.856 176.628 174.900 -0.213 0.000 1.131 304 G CA 0.411 45.137 45.100 -0.622 0.000 0.775 304 G HN 0.229 nan 8.290 nan 0.000 0.547 305 R N -0.459 119.966 120.500 -0.126 0.000 2.100 305 R HA 0.104 4.449 4.340 0.009 0.000 0.220 305 R C 2.607 178.906 176.300 -0.001 0.000 1.091 305 R CA 0.524 56.591 56.100 -0.054 0.000 0.986 305 R CB -0.300 29.979 30.300 -0.035 0.000 0.888 305 R HN 0.253 nan 8.270 nan 0.000 0.444 306 V N 1.865 121.814 119.914 0.058 0.000 2.332 306 V HA -0.204 3.921 4.120 0.009 0.000 0.248 306 V C 1.562 177.661 176.094 0.009 0.000 1.055 306 V CA 1.546 63.877 62.300 0.052 0.000 1.038 306 V CB -0.686 31.182 31.823 0.075 0.000 0.651 306 V HN 0.366 nan 8.190 nan 0.000 0.450 310 I N 1.394 121.950 120.570 -0.023 0.000 2.208 310 I HA -0.170 4.005 4.170 0.009 0.000 0.245 310 I C 2.383 178.488 176.117 -0.020 0.000 1.097 310 I CA 1.682 62.969 61.300 -0.022 0.000 1.363 310 I CB -0.256 37.728 38.000 -0.025 0.000 1.051 310 I HN 0.448 nan 8.210 nan 0.000 0.413 311 G N 0.602 109.389 108.800 -0.021 0.000 2.776 311 G HA2 -0.127 3.838 3.960 0.009 0.000 0.209 311 G HA3 -0.127 3.838 3.960 0.009 0.000 0.209 311 G C 1.464 176.355 174.900 -0.015 0.000 1.145 311 G CA 0.048 45.138 45.100 -0.016 0.000 0.791 311 G HN 0.373 nan 8.290 nan 0.000 0.530 312 K N -0.376 120.014 120.400 -0.017 0.000 2.400 312 K HA 0.051 4.376 4.320 0.009 0.000 0.194 312 K C 0.741 177.331 176.600 -0.016 0.000 1.033 312 K CA 0.028 56.305 56.287 -0.016 0.000 1.021 312 K CB 0.224 32.714 32.500 -0.018 0.000 0.808 312 K HN 0.244 nan 8.250 nan 0.000 0.505 313 C N 2.815 122.105 119.300 -0.016 0.000 2.554 313 C HA 0.067 4.532 4.460 0.009 0.000 0.434 313 C C 1.970 176.953 174.990 -0.013 0.000 1.316 313 C CA -0.368 58.640 59.018 -0.017 0.000 1.671 313 C CB -2.188 25.541 27.740 -0.019 0.000 2.172 313 C HN 0.440 nan 8.230 nan 0.000 0.601 314 S N 0.603 116.296 115.700 -0.011 0.000 2.444 314 S HA -0.249 4.226 4.470 0.009 0.000 0.244 314 S C 1.167 175.763 174.600 -0.007 0.000 1.025 314 S CA 1.807 60.002 58.200 -0.008 0.000 0.995 314 S CB -0.212 62.983 63.200 -0.008 0.000 0.781 314 S HN 0.674 nan 8.310 nan 0.000 0.496 315 D N 1.987 122.381 120.400 -0.009 0.000 2.323 315 D HA 0.055 4.700 4.640 0.009 0.000 0.209 315 D C -0.515 175.780 176.300 -0.009 0.000 0.973 315 D CA 0.635 54.629 54.000 -0.009 0.000 0.874 315 D CB -0.308 40.485 40.800 -0.011 0.000 0.930 315 D HN 0.570 nan 8.370 nan 0.000 0.521 316 D N -0.068 120.326 120.400 -0.010 0.000 2.453 316 D HA 0.039 4.684 4.640 0.009 0.000 0.223 316 D C 1.225 177.522 176.300 -0.005 0.000 1.183 316 D CA 0.030 54.025 54.000 -0.009 0.000 0.933 316 D CB 0.936 41.730 40.800 -0.011 0.000 1.038 316 D HN -0.036 nan 8.370 nan 0.000 0.513 317 T N -1.911 112.641 114.554 -0.003 0.000 3.085 317 T HA -0.158 4.198 4.350 0.009 0.000 0.263 317 T C 1.148 175.848 174.700 0.001 0.000 1.127 317 T CA 0.127 62.227 62.100 -0.000 0.000 1.103 317 T CB -0.019 68.849 68.868 -0.000 0.000 0.921 317 T HN 0.274 nan 8.240 nan 0.000 0.510 318 D N 0.922 121.322 120.400 0.000 0.000 2.319 318 D HA 0.079 4.724 4.640 0.009 0.000 0.230 318 D C 0.312 176.614 176.300 0.004 0.000 1.094 318 D CA -0.381 53.620 54.000 0.001 0.000 0.856 318 D CB -0.554 40.246 40.800 -0.000 0.000 0.915 318 D HN 0.457 nan 8.370 nan 0.000 0.517 319 I N 1.361 121.934 120.570 0.005 0.000 2.287 319 I HA 0.087 4.262 4.170 0.009 0.000 0.290 319 I C 0.019 176.146 176.117 0.016 0.000 1.069 319 I CA -0.574 60.732 61.300 0.009 0.000 1.237 319 I CB 0.793 38.796 38.000 0.005 0.000 1.418 319 I HN -0.171 nan 8.210 nan 0.000 0.481 320 D N 6.109 126.522 120.400 0.022 0.000 2.313 320 D HA 0.010 4.655 4.640 0.009 0.000 0.239 320 D C 0.973 177.305 176.300 0.054 0.000 1.142 320 D CA -0.062 53.956 54.000 0.031 0.000 0.847 320 D CB 1.404 42.218 40.800 0.024 0.000 1.082 320 D HN 0.540 nan 8.370 nan 0.000 0.480 321 Q N 2.797 122.633 119.800 0.060 0.000 2.404 321 Q HA -0.220 4.125 4.340 0.009 0.000 0.214 321 Q C 0.380 176.483 176.000 0.171 0.000 0.992 321 Q CA 1.693 57.553 55.803 0.095 0.000 0.899 321 Q CB 0.321 29.106 28.738 0.077 0.000 0.921 321 Q HN 0.574 nan 8.270 nan 0.000 0.453 322 E N -1.434 118.833 120.200 0.112 0.000 2.511 322 E HA 0.079 4.434 4.350 0.009 0.000 0.209 322 E C 1.191 177.808 176.600 0.028 0.000 0.986 322 E CA -0.170 56.280 56.400 0.083 0.000 0.974 322 E CB 0.559 30.283 29.700 0.040 0.000 1.030 322 E HN 0.271 nan 8.360 nan 0.000 0.490 323 R N 0.487 121.010 120.500 0.039 0.000 2.308 323 R HA 0.169 4.514 4.340 0.009 0.000 0.202 323 R C 0.440 176.754 176.300 0.024 0.000 0.898 323 R CA -0.039 56.067 56.100 0.009 0.000 1.046 323 R CB 0.719 31.023 30.300 0.007 0.000 1.026 323 R HN -0.094 nan 8.270 nan 0.000 0.512 324 V N 2.355 122.321 119.914 0.086 0.000 2.637 324 V HA 0.086 4.211 4.120 0.009 0.000 0.296 324 V C 0.503 176.695 176.094 0.163 0.000 1.046 324 V CA 0.196 62.568 62.300 0.120 0.000 1.066 324 V CB 1.358 33.268 31.823 0.146 0.000 0.968 324 V HN 0.334 nan 8.190 nan 0.000 0.483 325 T N 3.498 118.106 114.554 0.090 0.000 2.886 325 T HA 0.774 5.129 4.350 0.009 0.000 0.292 325 T C -0.967 173.759 174.700 0.043 0.000 1.012 325 T CA -0.611 61.522 62.100 0.055 0.000 0.982 325 T CB 1.328 70.164 68.868 -0.053 0.000 1.018 325 T HN 0.321 nan 8.240 nan 0.000 0.451 326 I N 3.073 123.671 120.570 0.047 0.000 2.509 326 I HA 0.655 4.830 4.170 0.009 0.000 0.293 326 I C 0.029 176.060 176.117 -0.143 0.000 1.020 326 I CA -1.173 60.087 61.300 -0.067 0.000 1.088 326 I CB 2.085 40.055 38.000 -0.050 0.000 1.267 326 I HN 0.804 nan 8.210 nan 0.000 0.430 327 R N 4.329 124.695 120.500 -0.223 0.000 2.725 327 R HA 0.646 4.991 4.340 0.009 0.000 0.277 327 R C -2.060 174.061 176.300 -0.299 0.000 0.987 327 R CA -0.672 55.318 56.100 -0.183 0.000 0.901 327 R CB 1.660 31.897 30.300 -0.105 0.000 1.207 327 R HN 0.272 nan 8.270 nan 0.000 0.463 328 F N 2.112 122.076 119.950 0.024 0.000 2.375 328 F HA 0.495 5.027 4.527 0.008 0.000 0.361 328 F C 1.297 177.029 175.800 -0.114 0.000 1.117 328 F CA 0.798 58.834 58.000 0.060 0.000 1.037 328 F CB 1.748 40.834 39.000 0.142 0.000 1.192 328 F HN 1.038 nan 8.300 nan 0.000 0.452 329 G N 2.930 111.662 108.800 -0.114 0.000 5.306 329 G HA2 -0.289 3.676 3.960 0.009 0.000 0.318 329 G HA3 -0.289 3.676 3.960 0.009 0.000 0.318 329 G C 1.008 175.774 174.900 -0.224 0.000 1.413 329 G CA 0.688 45.446 45.100 -0.570 0.000 0.981 329 G HN 0.484 nan 8.290 nan 0.000 0.788 330 E N -0.962 119.147 120.200 -0.152 0.000 2.701 330 E HA 0.199 4.554 4.350 0.009 0.000 0.201 330 E C 0.715 177.281 176.600 -0.056 0.000 0.961 330 E CA 0.532 56.878 56.400 -0.090 0.000 1.659 330 E CB 0.629 30.280 29.700 -0.082 0.000 1.970 330 E HN 0.492 nan 8.360 nan 0.000 1.021 331 V N 3.760 123.654 119.914 -0.034 0.000 2.540 331 V HA -0.018 4.107 4.120 0.009 0.000 0.297 331 V C 0.558 176.654 176.094 0.003 0.000 1.024 331 V CA 0.413 62.710 62.300 -0.004 0.000 1.105 331 V CB 0.338 32.178 31.823 0.030 0.000 0.938 331 V HN 0.147 nan 8.190 nan 0.000 0.482 332 E N 4.018 124.197 120.200 -0.034 0.000 2.194 332 E HA 0.276 4.631 4.350 0.009 0.000 0.284 332 E C 0.545 177.095 176.600 -0.082 0.000 1.035 332 E CA -0.468 55.891 56.400 -0.069 0.000 0.836 332 E CB 1.452 31.093 29.700 -0.098 0.000 1.070 332 E HN 0.659 nan 8.360 nan 0.000 0.401 333 V N 2.813 122.670 119.914 -0.094 0.000 3.578 333 V HA 0.297 4.422 4.120 0.009 0.000 0.290 333 V C -0.405 175.326 176.094 -0.605 0.000 1.376 333 V CA -0.186 61.994 62.300 -0.201 0.000 1.083 333 V CB -0.570 31.287 31.823 0.057 0.000 0.911 333 V HN 0.607 nan 8.190 nan 0.000 0.433 334 Y N 0.871 120.821 120.300 -0.584 0.000 2.362 334 Y HA 0.726 5.281 4.550 0.009 0.000 0.326 334 Y C -3.215 172.479 175.900 -0.342 0.000 1.083 334 Y CA -2.637 55.062 58.100 -0.668 0.000 1.073 334 Y CB 2.463 40.488 38.460 -0.725 0.000 1.211 334 Y HN 0.008 nan 8.280 nan 0.000 0.433 335 P HA 0.198 nan 4.420 nan 0.000 0.269 335 P C -2.412 174.573 177.300 -0.525 0.000 1.209 335 P CA -0.588 61.909 63.100 -1.006 0.000 0.776 335 P CB 0.335 31.615 31.700 -0.700 0.000 0.876 345 D N 0.653 121.059 120.400 0.011 0.000 2.600 345 D HA -0.108 4.537 4.640 0.009 0.000 0.194 345 D C 2.521 178.828 176.300 0.012 0.000 1.040 345 D CA 4.581 58.588 54.000 0.012 0.000 0.871 345 D CB -1.445 39.360 40.800 0.009 0.000 0.973 345 D HN 1.625 nan 8.370 nan 0.000 0.470 346 A N -0.115 122.710 122.820 0.009 0.000 1.870 346 A HA -0.078 4.247 4.320 0.009 0.000 0.219 346 A C 2.610 180.201 177.584 0.011 0.000 1.224 346 A CA 2.448 54.490 52.037 0.008 0.000 0.650 346 A CB -0.824 18.179 19.000 0.004 0.000 0.836 346 A HN 0.702 nan 8.150 nan 0.000 0.454 347 L N -1.315 119.914 121.223 0.011 0.000 2.017 347 L HA -0.235 4.110 4.340 0.009 0.000 0.208 347 L C 3.349 180.235 176.870 0.027 0.000 1.073 347 L CA 1.674 56.523 54.840 0.014 0.000 0.745 347 L CB -0.817 41.247 42.059 0.008 0.000 0.894 347 L HN 0.591 nan 8.230 nan 0.000 0.432 348 R N 0.346 120.863 120.500 0.029 0.000 2.159 348 R HA -0.064 4.281 4.340 0.009 0.000 0.237 348 R C 2.148 178.467 176.300 0.032 0.000 1.131 348 R CA 1.635 57.758 56.100 0.039 0.000 0.982 348 R CB -1.511 28.812 30.300 0.037 0.000 0.868 348 R HN 0.540 nan 8.270 nan 0.000 0.453 349 A N -0.056 122.778 122.820 0.024 0.000 2.081 349 A HA 0.511 4.836 4.320 0.009 0.000 0.214 349 A C 2.701 180.301 177.584 0.027 0.000 1.158 349 A CA 1.049 53.098 52.037 0.020 0.000 0.724 349 A CB -0.334 18.674 19.000 0.014 0.000 0.826 349 A HN 0.805 nan 8.150 nan 0.000 0.463 350 A N -0.476 122.362 122.820 0.030 0.000 1.969 350 A HA 0.070 4.395 4.320 0.009 0.000 0.218 350 A C 2.163 179.787 177.584 0.065 0.000 1.169 350 A CA 1.638 53.697 52.037 0.037 0.000 0.635 350 A CB -0.641 18.371 19.000 0.020 0.000 0.810 350 A HN 0.288 nan 8.150 nan 0.000 0.445 351 V N -0.300 119.654 119.914 0.067 0.000 2.255 351 V HA -0.184 3.941 4.120 0.009 0.000 0.243 351 V C 3.067 179.202 176.094 0.068 0.000 1.038 351 V CA 1.796 64.156 62.300 0.098 0.000 1.008 351 V CB -1.130 30.744 31.823 0.086 0.000 0.645 351 V HN 0.603 nan 8.190 nan 0.000 0.449 352 A N -0.391 122.441 122.820 0.020 0.000 1.940 352 A HA -0.312 4.013 4.320 0.009 0.000 0.221 352 A C 2.121 179.705 177.584 -0.000 0.000 1.190 352 A CA 2.286 54.317 52.037 -0.010 0.000 0.647 352 A CB -0.519 18.477 19.000 -0.007 0.000 0.821 352 A HN 0.572 nan 8.150 nan 0.000 0.457 353 E N -1.241 118.978 120.200 0.031 0.000 2.046 353 E HA -0.150 4.205 4.350 0.009 0.000 0.190 353 E C 1.872 178.504 176.600 0.053 0.000 0.982 353 E CA 1.481 57.901 56.400 0.033 0.000 0.800 353 E CB -0.734 28.992 29.700 0.043 0.000 0.756 353 E HN 0.861 nan 8.360 nan 0.000 0.449 354 H N 0.431 119.500 119.070 -0.001 0.000 2.390 354 H HA -0.104 4.457 4.556 0.009 0.000 0.298 354 H C 1.902 177.229 175.328 -0.000 0.000 1.106 354 H CA 1.412 57.469 56.048 0.015 0.000 1.297 354 H CB -0.197 29.592 29.762 0.045 0.000 1.375 354 H HN 0.023 nan 8.280 nan 0.000 0.509 355 L N -0.181 120.995 121.223 -0.079 0.000 2.395 355 L HA 0.027 4.372 4.340 0.009 0.000 0.218 355 L C 2.292 179.086 176.870 -0.126 0.000 1.130 355 L CA 0.942 55.692 54.840 -0.150 0.000 0.826 355 L CB -0.121 41.841 42.059 -0.160 0.000 0.941 355 L HN 0.178 nan 8.230 nan 0.000 0.451 356 R N -0.739 119.708 120.500 -0.089 0.000 2.276 356 R HA 0.098 4.443 4.340 0.009 0.000 0.203 356 R C 1.024 177.282 176.300 -0.071 0.000 1.017 356 R CA 0.426 56.482 56.100 -0.073 0.000 1.010 356 R CB -0.183 30.088 30.300 -0.047 0.000 0.900 356 R HN 0.327 nan 8.270 nan 0.000 0.469 357 G N 1.006 109.751 108.800 -0.091 0.000 2.504 357 G HA2 0.060 4.025 3.960 0.009 0.000 0.288 357 G HA3 0.060 4.025 3.960 0.009 0.000 0.288 357 G C -0.313 174.537 174.900 -0.083 0.000 1.182 357 G CA -0.524 44.529 45.100 -0.078 0.000 0.894 357 G HN 0.200 nan 8.290 nan 0.000 0.521 358 D N -1.623 118.749 120.400 -0.047 0.000 2.344 358 D HA 0.079 4.724 4.640 0.009 0.000 0.242 358 D C 0.188 176.473 176.300 -0.024 0.000 1.159 358 D CA 0.137 54.120 54.000 -0.028 0.000 0.859 358 D CB 0.233 41.029 40.800 -0.008 0.000 0.925 358 D HN 0.359 nan 8.370 nan 0.000 0.510 359 E N 0.171 120.335 120.200 -0.059 0.000 2.551 359 E HA 0.189 4.544 4.350 0.009 0.000 0.321 359 E C -1.506 175.026 176.600 -0.114 0.000 0.975 359 E CA -0.551 55.831 56.400 -0.031 0.000 0.784 359 E CB 1.954 31.666 29.700 0.019 0.000 1.493 359 E HN -0.010 nan 8.360 nan 0.000 0.385 360 V N 3.381 123.247 119.914 -0.080 0.000 2.350 360 V HA 0.276 4.401 4.120 0.009 0.000 0.276 360 V C 0.264 176.456 176.094 0.164 0.000 1.028 360 V CA -0.703 61.549 62.300 -0.080 0.000 0.860 360 V CB 1.395 33.202 31.823 -0.026 0.000 0.990 360 V HN 0.330 nan 8.190 nan 0.000 0.453 361 V N 6.633 126.778 119.914 0.386 0.000 2.509 361 V HA 0.474 4.599 4.120 0.009 0.000 0.284 361 V C 0.025 176.242 176.094 0.204 0.000 1.047 361 V CA -0.351 62.093 62.300 0.241 0.000 0.952 361 V CB 1.705 33.643 31.823 0.191 0.000 0.988 361 V HN 0.660 nan 8.190 nan 0.000 0.469 362 I N 3.688 124.279 120.570 0.035 0.000 2.439 362 I HA 0.481 4.656 4.170 0.009 0.000 0.283 362 I C 0.614 176.645 176.117 -0.143 0.000 1.023 362 I CA -0.272 60.947 61.300 -0.136 0.000 1.100 362 I CB 1.732 39.646 38.000 -0.144 0.000 1.238 362 I HN 0.735 nan 8.210 nan 0.000 0.445 363 G N 7.454 116.151 108.800 -0.172 0.000 2.332 363 G HA2 0.758 4.723 3.960 0.009 0.000 0.310 363 G HA3 0.758 4.723 3.960 0.009 0.000 0.310 363 G C -0.681 174.143 174.900 -0.127 0.000 1.123 363 G CA -0.332 44.695 45.100 -0.122 0.000 0.873 363 G HN 0.513 nan 8.290 nan 0.000 0.460 364 I N 1.697 122.216 120.570 -0.085 0.000 2.534 364 I HA 0.303 4.478 4.170 0.009 0.000 0.288 364 I C -1.353 174.742 176.117 -0.036 0.000 1.077 364 I CA -0.711 60.552 61.300 -0.061 0.000 1.051 364 I CB 2.678 40.645 38.000 -0.053 0.000 1.234 364 I HN 0.350 nan 8.210 nan 0.000 0.425 365 D N 6.780 127.166 120.400 -0.024 0.000 2.549 365 D HA 0.348 4.994 4.640 0.009 0.000 0.251 365 D C 0.349 176.648 176.300 -0.002 0.000 1.153 365 D CA -0.407 53.583 54.000 -0.016 0.000 0.861 365 D CB 2.107 42.892 40.800 -0.025 0.000 1.207 365 D HN 0.500 nan 8.370 nan 0.000 0.543 366 L N 2.943 124.166 121.223 0.000 0.000 2.554 366 L HA 0.195 4.540 4.340 0.009 0.000 0.226 366 L C 1.306 178.179 176.870 0.005 0.000 1.137 366 L CA 0.231 55.076 54.840 0.008 0.000 0.863 366 L CB -0.292 41.770 42.059 0.005 0.000 0.985 366 L HN 0.630 nan 8.230 nan 0.000 0.451 367 A N 0.390 123.209 122.820 -0.002 0.000 2.578 367 A HA -0.209 4.117 4.320 0.009 0.000 0.298 367 A C 0.762 178.344 177.584 -0.003 0.000 1.472 367 A CA 1.064 53.097 52.037 -0.006 0.000 0.734 367 A CB -1.982 17.013 19.000 -0.008 0.000 1.091 367 A HN 0.507 nan 8.150 nan 0.000 0.426 368 I N -2.131 118.437 120.570 -0.003 0.000 3.623 368 I HA 0.554 4.730 4.170 0.009 0.000 0.253 368 I C 1.268 177.384 176.117 -0.002 0.000 1.144 368 I CA 0.701 62.001 61.300 -0.002 0.000 1.461 368 I CB 0.226 38.226 38.000 0.000 0.000 1.575 368 I HN 0.831 nan 8.210 nan 0.000 0.445 369 A N 0.153 122.972 122.820 -0.001 0.000 3.742 369 A HA 0.557 4.882 4.320 0.009 0.000 0.282 369 A C -0.626 176.958 177.584 -0.000 0.000 1.117 369 A CA 0.435 52.472 52.037 -0.001 0.000 0.624 369 A CB -0.427 18.574 19.000 0.001 0.000 1.548 369 A HN 0.174 nan 8.150 nan 0.000 0.723 370 D N -0.073 120.328 120.400 0.001 0.000 2.587 370 D HA 0.473 5.118 4.640 0.009 0.000 0.233 370 D C 0.519 176.824 176.300 0.009 0.000 1.213 370 D CA 0.444 54.445 54.000 0.002 0.000 0.827 370 D CB -0.119 40.681 40.800 -0.000 0.000 1.006 370 D HN 1.105 nan 8.370 nan 0.000 0.490 371 G N -0.635 108.173 108.800 0.015 0.000 2.372 371 G HA2 0.642 4.607 3.960 0.009 0.000 0.283 371 G HA3 0.642 4.607 3.960 0.009 0.000 0.283 371 G C -0.201 174.722 174.900 0.039 0.000 1.177 371 G CA 0.394 45.512 45.100 0.029 0.000 0.842 371 G HN 0.958 nan 8.290 nan 0.000 0.503 372 A N 1.185 124.043 122.820 0.063 0.000 2.572 372 A HA 0.865 5.191 4.320 0.009 0.000 0.295 372 A C -1.783 175.892 177.584 0.151 0.000 1.072 372 A CA -0.624 51.454 52.037 0.069 0.000 0.691 372 A CB 1.790 20.798 19.000 0.014 0.000 1.291 372 A HN 1.119 nan 8.150 nan 0.000 0.404 373 F N -0.056 119.872 119.950 -0.036 0.000 2.688 373 F HA 0.603 5.135 4.527 0.009 0.000 0.308 373 F C -0.631 175.126 175.800 -0.071 0.000 1.117 373 F CA 0.154 58.130 58.000 -0.039 0.000 0.976 373 F CB 2.207 41.187 39.000 -0.034 0.000 1.291 373 F HN 0.553 nan 8.300 nan 0.000 0.439 374 T N 4.679 119.068 114.554 -0.275 0.000 2.812 374 T HA 0.661 5.016 4.350 0.009 0.000 0.282 374 T C -0.886 173.708 174.700 -0.176 0.000 0.990 374 T CA -0.585 61.386 62.100 -0.215 0.000 0.960 374 T CB 1.358 70.024 68.868 -0.336 0.000 0.948 374 T HN 0.609 nan 8.240 nan 0.000 0.438 375 V N 1.189 120.994 119.914 -0.182 0.000 3.019 375 V HA 0.826 4.952 4.120 0.009 0.000 0.317 375 V C -1.641 174.175 176.094 -0.463 0.000 1.094 375 V CA -1.081 61.142 62.300 -0.129 0.000 1.000 375 V CB 1.336 33.191 31.823 0.052 0.000 1.060 375 V HN 0.784 nan 8.190 nan 0.000 0.443 376 Y N 0.414 120.730 120.300 0.027 0.000 2.485 376 Y HA 0.941 5.496 4.550 0.008 0.000 0.345 376 Y C 0.700 176.604 175.900 0.005 0.000 0.998 376 Y CA 0.240 58.342 58.100 0.003 0.000 1.059 376 Y CB 2.484 40.927 38.460 -0.028 0.000 1.234 376 Y HN 1.189 nan 8.280 nan 0.000 0.461 377 G N -0.417 108.471 108.800 0.147 0.000 2.664 377 G HA2 0.597 4.562 3.960 0.009 0.000 0.303 377 G HA3 0.597 4.562 3.960 0.009 0.000 0.303 377 G C -1.294 173.649 174.900 0.071 0.000 1.243 377 G CA -0.255 44.896 45.100 0.085 0.000 0.826 377 G HN 1.068 nan 8.290 nan 0.000 0.498 378 C N -0.910 118.413 119.300 0.039 0.000 3.335 378 C HA 0.866 5.331 4.460 0.009 0.000 0.356 378 C C -1.170 173.828 174.990 0.013 0.000 1.570 378 C CA -0.410 58.628 59.018 0.034 0.000 1.271 378 C CB 1.294 29.055 27.740 0.036 0.000 1.873 378 C HN 0.975 nan 8.230 nan 0.000 0.439 379 D N 0.713 121.125 120.400 0.020 0.000 2.340 379 D HA 0.512 5.157 4.640 0.009 0.000 0.251 379 D C -0.735 175.529 176.300 -0.061 0.000 1.080 379 D CA -0.389 53.618 54.000 0.013 0.000 0.971 379 D CB 1.025 41.877 40.800 0.088 0.000 1.137 379 D HN 0.657 nan 8.370 nan 0.000 0.475 380 L N 0.987 122.148 121.223 -0.104 0.000 2.264 380 L HA 0.443 4.788 4.340 0.009 0.000 0.289 380 L C -0.130 176.550 176.870 -0.317 0.000 1.044 380 L CA 0.130 54.852 54.840 -0.197 0.000 0.807 380 L CB 0.725 42.676 42.059 -0.181 0.000 1.192 380 L HN 0.719 nan 8.230 nan 0.000 0.425 381 T N -0.031 114.341 114.554 -0.303 0.000 2.916 381 T HA 0.476 4.831 4.350 0.009 0.000 0.292 381 T C 0.747 175.339 174.700 -0.181 0.000 1.064 381 T CA -0.560 61.252 62.100 -0.481 0.000 1.011 381 T CB 1.296 69.942 68.868 -0.371 0.000 1.152 381 T HN 0.575 nan 8.240 nan 0.000 0.510 382 E N 0.983 121.092 120.200 -0.152 0.000 2.118 382 E HA 0.038 4.393 4.350 0.009 0.000 0.195 382 E C 2.221 178.823 176.600 0.004 0.000 0.992 382 E CA 1.684 58.066 56.400 -0.030 0.000 0.804 382 E CB -0.785 28.917 29.700 0.004 0.000 0.741 382 E HN 0.838 nan 8.360 nan 0.000 0.458 383 G N 0.507 109.302 108.800 -0.007 0.000 2.545 383 G HA2 -0.381 3.584 3.960 0.009 0.000 0.217 383 G HA3 -0.381 3.584 3.960 0.009 0.000 0.217 383 G C 1.420 176.333 174.900 0.022 0.000 1.218 383 G CA 1.223 46.326 45.100 0.004 0.000 0.787 383 G HN 0.338 nan 8.290 nan 0.000 0.571 384 Y N 1.349 121.607 120.300 -0.069 0.000 2.096 384 Y HA -0.256 4.299 4.550 0.008 0.000 0.278 384 Y C 2.929 178.807 175.900 -0.038 0.000 1.192 384 Y CA 2.150 60.218 58.100 -0.054 0.000 1.143 384 Y CB -0.596 37.828 38.460 -0.060 0.000 0.963 384 Y HN 0.050 nan 8.280 nan 0.000 0.505 385 V N 0.703 120.757 119.914 0.233 0.000 2.237 385 V HA -0.341 3.784 4.120 0.009 0.000 0.245 385 V C 2.517 178.631 176.094 0.034 0.000 1.046 385 V CA 2.431 64.822 62.300 0.151 0.000 1.007 385 V CB -0.862 31.024 31.823 0.105 0.000 0.638 385 V HN 0.382 nan 8.190 nan 0.000 0.445 386 R N -0.224 120.289 120.500 0.022 0.000 2.105 386 R HA -0.192 4.153 4.340 0.009 0.000 0.239 386 R C 2.227 178.528 176.300 0.003 0.000 1.135 386 R CA 1.819 57.928 56.100 0.016 0.000 0.967 386 R CB -0.351 29.960 30.300 0.018 0.000 0.861 386 R HN 0.480 nan 8.270 nan 0.000 0.442 387 L N 1.112 122.297 121.223 -0.064 0.000 2.005 387 L HA -0.109 4.237 4.340 0.009 0.000 0.207 387 L C 1.274 178.101 176.870 -0.071 0.000 1.072 387 L CA 1.895 56.670 54.840 -0.108 0.000 0.744 387 L CB -0.606 41.321 42.059 -0.220 0.000 0.895 387 L HN 0.181 nan 8.230 nan 0.000 0.433 388 N N -0.119 118.471 118.700 -0.184 0.000 2.571 388 N HA -0.035 4.710 4.740 0.009 0.000 0.189 388 N C 1.539 177.026 175.510 -0.039 0.000 1.154 388 N CA 0.993 53.950 53.050 -0.156 0.000 0.907 388 N CB 0.086 38.382 38.487 -0.318 0.000 0.977 388 N HN 0.687 nan 8.380 nan 0.000 0.449 389 S N 0.324 116.023 115.700 -0.002 0.000 2.502 389 S HA 0.119 4.595 4.470 0.009 0.000 0.215 389 S C 1.538 176.158 174.600 0.033 0.000 1.009 389 S CA 0.119 58.330 58.200 0.018 0.000 0.908 389 S CB 0.353 63.566 63.200 0.022 0.000 0.801 389 S HN 0.206 nan 8.310 nan 0.000 0.505 390 E N -1.006 119.247 120.200 0.088 0.000 2.514 390 E HA 0.187 4.542 4.350 0.009 0.000 0.215 390 E C -1.071 175.549 176.600 0.033 0.000 0.946 390 E CA -0.029 56.420 56.400 0.082 0.000 1.038 390 E CB 0.738 30.522 29.700 0.139 0.000 1.069 390 E HN 0.546 nan 8.360 nan 0.000 0.503 391 Y N 1.464 121.735 120.300 -0.048 0.000 2.526 391 Y HA 0.221 4.776 4.550 0.008 0.000 0.328 391 Y C -0.271 175.599 175.900 -0.051 0.000 0.995 391 Y CA -1.247 56.827 58.100 -0.044 0.000 1.304 391 Y CB 1.031 39.463 38.460 -0.046 0.000 1.096 391 Y HN -0.179 nan 8.280 nan 0.000 0.499 392 T N 0.293 114.879 114.554 0.054 0.000 2.897 392 T HA 0.645 5.000 4.350 0.009 0.000 0.294 392 T C 0.181 174.890 174.700 0.015 0.000 1.004 392 T CA -0.239 61.873 62.100 0.020 0.000 1.106 392 T CB 1.556 70.421 68.868 -0.006 0.000 0.949 392 T HN 0.691 nan 8.240 nan 0.000 0.520 393 T N 0.000 114.554 114.554 0.000 0.000 3.816 393 T HA 0.000 4.355 4.350 0.009 0.000 0.228 393 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 393 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658