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 3fs2_1_A DATA FIRST_RESID 3 DATA SEQUENCE TANSTVKVGN VTFSNSAPLA LIAGPCQMET RDHAFEMAGR LKEMTDKLGI DATA SEQUENCE GLVYKSSFDK ANXXXXXXXX XIGLEKALEV FSDLKKEYGF PVLTDIHTEE DATA SEQUENCE QCAAVAPVVD VLQIPAFLCR QTDLLIAAAR TGRVVNVKKG QFLAPWDMKN DATA SEQUENCE VLAKITESGN PNVLATERGV SFGYNTLVSD MRALPIMAGL GAPVIFDATH DATA SEQUENCE SVQQPGXXXX XXXXQREFVE TLARAAVAVG VAGFFIETHE DPDNAPSDGP DATA SEQUENCE NMVPIDKMPA LLEKLMAFDR IAKAL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.698 174.700 -0.003 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 4 A N 1.830 124.647 122.820 -0.004 0.000 2.293 4 A HA 0.776 5.097 4.320 0.000 0.000 0.302 4 A C 0.320 177.905 177.584 0.001 0.000 1.119 4 A CA -0.764 51.269 52.037 -0.006 0.000 0.823 4 A CB 0.394 19.387 19.000 -0.013 0.000 1.097 4 A HN 0.592 nan 8.150 nan 0.000 0.491 5 N N 1.110 119.813 118.700 0.005 0.000 2.468 5 N HA 0.070 4.810 4.740 0.000 0.000 0.265 5 N C 1.383 176.904 175.510 0.018 0.000 1.199 5 N CA 0.763 53.821 53.050 0.014 0.000 0.928 5 N CB 1.243 39.742 38.487 0.021 0.000 1.059 5 N HN 0.698 nan 8.380 nan 0.000 0.467 6 S N 0.224 115.936 115.700 0.020 0.000 2.461 6 S HA -0.011 4.459 4.470 0.000 0.000 0.228 6 S C 0.667 175.291 174.600 0.041 0.000 1.005 6 S CA 0.471 58.686 58.200 0.025 0.000 0.942 6 S CB 0.090 63.301 63.200 0.020 0.000 0.776 6 S HN 0.423 nan 8.310 nan 0.000 0.514 7 T N 2.236 116.817 114.554 0.045 0.000 2.786 7 T HA 0.607 4.957 4.350 0.000 0.000 0.283 7 T C -1.003 173.742 174.700 0.074 0.000 0.992 7 T CA -0.511 61.627 62.100 0.062 0.000 0.954 7 T CB 1.791 70.687 68.868 0.046 0.000 0.934 7 T HN 0.035 nan 8.240 nan 0.000 0.440 8 V N 5.126 125.113 119.914 0.122 0.000 2.378 8 V HA 0.398 4.518 4.120 0.000 0.000 0.288 8 V C -0.030 176.172 176.094 0.180 0.000 1.016 8 V CA -0.875 61.508 62.300 0.139 0.000 0.840 8 V CB 1.346 33.252 31.823 0.138 0.000 0.994 8 V HN 0.659 nan 8.190 nan 0.000 0.431 9 K N 4.179 124.647 120.400 0.113 0.000 2.240 9 K HA 0.603 4.923 4.320 0.000 0.000 0.271 9 K C -0.900 175.759 176.600 0.098 0.000 1.018 9 K CA -0.388 55.949 56.287 0.084 0.000 0.874 9 K CB 2.094 34.622 32.500 0.047 0.000 1.098 9 K HN 0.529 nan 8.250 nan 0.000 0.458 10 V N 0.272 120.251 119.914 0.108 0.000 2.380 10 V HA 0.506 4.626 4.120 0.000 0.000 0.286 10 V C 0.786 176.927 176.094 0.077 0.000 1.015 10 V CA -0.571 61.795 62.300 0.110 0.000 0.834 10 V CB 0.529 32.457 31.823 0.176 0.000 1.009 10 V HN 1.014 nan 8.190 nan 0.000 0.428 11 G N 5.637 114.473 108.800 0.061 0.000 2.611 11 G HA2 -0.385 3.575 3.960 0.000 0.000 0.301 11 G HA3 -0.385 3.575 3.960 0.000 0.000 0.301 11 G C 0.608 175.529 174.900 0.035 0.000 1.233 11 G CA 0.966 46.097 45.100 0.053 0.000 0.993 11 G HN 1.489 nan 8.290 nan 0.000 0.553 12 N N 0.371 119.093 118.700 0.036 0.000 2.515 12 N HA 0.245 4.985 4.740 0.000 0.000 0.191 12 N C 0.363 175.860 175.510 -0.023 0.000 1.182 12 N CA 1.085 54.144 53.050 0.014 0.000 0.879 12 N CB 0.223 38.725 38.487 0.025 0.000 0.984 12 N HN 0.703 nan 8.380 nan 0.000 0.453 13 V N 0.170 120.056 119.914 -0.048 0.000 2.459 13 V HA 0.403 4.524 4.120 0.000 0.000 0.295 13 V C -0.074 175.895 176.094 -0.209 0.000 1.029 13 V CA -0.715 61.480 62.300 -0.175 0.000 0.874 13 V CB 1.656 33.324 31.823 -0.258 0.000 0.985 13 V HN 0.095 nan 8.190 nan 0.000 0.438 14 T N 5.224 119.616 114.554 -0.271 0.000 2.779 14 T HA 0.633 4.984 4.350 0.000 0.000 0.280 14 T C -0.774 173.739 174.700 -0.312 0.000 0.987 14 T CA -0.044 61.947 62.100 -0.181 0.000 0.966 14 T CB 0.498 69.317 68.868 -0.082 0.000 0.933 14 T HN 0.309 nan 8.240 nan 0.000 0.442 15 F N 2.207 122.168 119.950 0.019 0.000 2.411 15 F HA 0.648 5.175 4.527 0.000 0.000 0.352 15 F C 0.736 176.541 175.800 0.009 0.000 1.123 15 F CA -0.544 57.465 58.000 0.015 0.000 1.044 15 F CB 1.729 40.735 39.000 0.011 0.000 1.135 15 F HN 0.462 nan 8.300 nan 0.000 0.461 16 S N 2.282 118.088 115.700 0.177 0.000 2.535 16 S HA 0.281 4.751 4.470 0.000 0.000 0.272 16 S C 0.296 174.944 174.600 0.080 0.000 1.149 16 S CA -0.884 57.379 58.200 0.105 0.000 0.888 16 S CB 0.900 64.139 63.200 0.066 0.000 1.110 16 S HN 0.560 nan 8.310 nan 0.000 0.463 17 N N 2.115 120.848 118.700 0.055 0.000 2.430 17 N HA -0.046 4.694 4.740 0.000 0.000 0.186 17 N C 1.087 176.616 175.510 0.032 0.000 1.032 17 N CA 1.182 54.253 53.050 0.035 0.000 0.893 17 N CB -0.138 38.360 38.487 0.019 0.000 0.957 17 N HN 0.481 nan 8.380 nan 0.000 0.442 18 S N -0.519 115.202 115.700 0.034 0.000 2.517 18 S HA 0.289 4.759 4.470 0.000 0.000 0.214 18 S C 0.848 175.466 174.600 0.030 0.000 0.991 18 S CA -0.332 57.886 58.200 0.029 0.000 0.906 18 S CB 0.492 63.707 63.200 0.024 0.000 0.789 18 S HN 0.410 nan 8.310 nan 0.000 0.513 19 A N 2.261 125.102 122.820 0.035 0.000 2.269 19 A HA 0.693 5.013 4.320 0.000 0.000 0.319 19 A C -2.797 174.806 177.584 0.032 0.000 1.110 19 A CA -1.945 50.108 52.037 0.026 0.000 0.847 19 A CB -0.120 18.890 19.000 0.018 0.000 1.161 19 A HN 0.046 nan 8.150 nan 0.000 0.497 20 P HA 0.084 nan 4.420 nan 0.000 0.266 20 P C 0.124 177.450 177.300 0.043 0.000 1.195 20 P CA -0.014 63.107 63.100 0.035 0.000 0.768 20 P CB 0.258 31.970 31.700 0.020 0.000 0.838 21 L N 2.095 123.370 121.223 0.086 0.000 2.667 21 L HA 0.084 4.424 4.340 0.000 0.000 0.296 21 L C -0.025 176.895 176.870 0.082 0.000 1.252 21 L CA 0.212 55.132 54.840 0.132 0.000 0.891 21 L CB -0.024 42.170 42.059 0.225 0.000 1.141 21 L HN 0.397 nan 8.230 nan 0.000 0.501 22 A N 5.673 128.542 122.820 0.082 0.000 2.330 22 A HA 0.733 5.054 4.320 0.000 0.000 0.329 22 A C -1.208 176.482 177.584 0.177 0.000 1.135 22 A CA -0.724 51.307 52.037 -0.009 0.000 0.817 22 A CB 1.587 20.296 19.000 -0.485 0.000 1.269 22 A HN 0.695 nan 8.150 nan 0.000 0.469 23 L N 1.558 122.859 121.223 0.130 0.000 2.349 23 L HA 0.640 4.981 4.340 0.000 0.000 0.278 23 L C -1.120 175.831 176.870 0.134 0.000 0.996 23 L CA -0.220 54.720 54.840 0.166 0.000 0.825 23 L CB 1.076 43.191 42.059 0.093 0.000 1.243 23 L HN 0.565 nan 8.230 nan 0.000 0.412 24 I N 5.479 126.129 120.570 0.133 0.000 2.315 24 I HA 0.727 4.897 4.170 0.000 0.000 0.291 24 I C 0.062 176.018 176.117 -0.269 0.000 1.006 24 I CA -0.230 61.045 61.300 -0.040 0.000 1.265 24 I CB 1.189 39.194 38.000 0.009 0.000 1.387 24 I HN 0.805 nan 8.210 nan 0.000 0.475 25 A N 4.623 127.268 122.820 -0.292 0.000 2.594 25 A HA 0.993 5.313 4.320 0.000 0.000 0.295 25 A C -0.440 176.922 177.584 -0.371 0.000 1.071 25 A CA -0.264 51.585 52.037 -0.314 0.000 0.685 25 A CB 1.981 20.893 19.000 -0.147 0.000 1.285 25 A HN 0.916 nan 8.150 nan 0.000 0.405 26 G N 0.126 108.720 108.800 -0.343 0.000 2.320 26 G HA2 0.553 4.513 3.960 0.000 0.000 0.297 26 G HA3 0.553 4.513 3.960 0.000 0.000 0.297 26 G C -3.564 171.226 174.900 -0.184 0.000 1.344 26 G CA -0.209 44.666 45.100 -0.375 0.000 0.851 26 G HN 0.707 nan 8.290 nan 0.000 0.567 27 P HA 0.242 nan 4.420 nan 0.000 0.274 27 P C 1.278 178.605 177.300 0.045 0.000 1.246 27 P CA -0.008 63.148 63.100 0.094 0.000 0.795 27 P CB 1.514 33.389 31.700 0.291 0.000 1.006 28 C N 1.076 120.427 119.300 0.086 0.000 2.442 28 C HA -0.054 4.407 4.460 0.000 0.000 0.279 28 C C 0.995 176.037 174.990 0.087 0.000 1.237 28 C CA 1.102 60.174 59.018 0.089 0.000 1.722 28 C CB -1.188 26.605 27.740 0.088 0.000 2.056 28 C HN 0.457 nan 8.230 nan 0.000 0.469 29 Q N 0.502 120.358 119.800 0.092 0.000 2.282 29 Q HA 0.347 4.687 4.340 0.000 0.000 0.260 29 Q C -0.479 175.590 176.000 0.115 0.000 0.964 29 Q CA -0.177 55.677 55.803 0.086 0.000 0.880 29 Q CB 1.546 30.320 28.738 0.059 0.000 1.286 29 Q HN 0.709 nan 8.270 nan 0.000 0.445 30 M N 2.638 122.300 119.600 0.103 0.000 2.238 30 M HA 0.016 4.496 4.480 0.000 0.000 0.350 30 M C -0.030 176.335 176.300 0.108 0.000 1.321 30 M CA 0.898 56.262 55.300 0.107 0.000 1.097 30 M CB 0.468 33.085 32.600 0.029 0.000 1.713 30 M HN 0.533 nan 8.290 nan 0.000 0.455 31 E N 1.669 121.956 120.200 0.145 0.000 3.666 31 E HA 0.332 4.682 4.350 0.000 0.000 0.299 31 E C -0.161 176.499 176.600 0.101 0.000 0.666 31 E CA -0.391 56.053 56.400 0.073 0.000 1.878 31 E CB 0.163 29.811 29.700 -0.087 0.000 2.004 31 E HN 0.760 nan 8.360 nan 0.000 0.422 32 T N -0.824 113.793 114.554 0.104 0.000 2.856 32 T HA 0.089 4.439 4.350 0.000 0.000 0.306 32 T C 0.977 175.781 174.700 0.173 0.000 1.062 32 T CA -0.303 61.869 62.100 0.119 0.000 1.083 32 T CB 1.308 70.239 68.868 0.106 0.000 0.984 32 T HN 0.405 nan 8.240 nan 0.000 0.542 33 R N 0.826 121.417 120.500 0.152 0.000 2.091 33 R HA -0.172 4.169 4.340 0.000 0.000 0.238 33 R C 1.630 178.097 176.300 0.277 0.000 1.136 33 R CA 2.382 58.613 56.100 0.217 0.000 0.959 33 R CB -0.717 29.673 30.300 0.151 0.000 0.856 33 R HN 0.857 nan 8.270 nan 0.000 0.437 34 D N -1.097 119.407 120.400 0.174 0.000 2.106 34 D HA -0.246 4.394 4.640 0.000 0.000 0.191 34 D C 1.900 178.326 176.300 0.210 0.000 0.997 34 D CA 1.672 55.765 54.000 0.155 0.000 0.834 34 D CB -0.364 40.499 40.800 0.106 0.000 0.956 34 D HN 0.378 nan 8.370 nan 0.000 0.448 35 H N 0.349 119.486 119.070 0.111 0.000 2.357 35 H HA 0.023 4.579 4.556 0.000 0.000 0.301 35 H C 2.048 177.444 175.328 0.112 0.000 1.082 35 H CA 1.468 57.564 56.048 0.080 0.000 1.342 35 H CB -0.015 29.780 29.762 0.055 0.000 1.389 35 H HN 0.150 nan 8.280 nan 0.000 0.511 36 A N 0.711 123.639 122.820 0.179 0.000 1.883 36 A HA -0.181 4.139 4.320 0.000 0.000 0.217 36 A C 2.305 179.883 177.584 -0.010 0.000 1.186 36 A CA 1.508 53.616 52.037 0.118 0.000 0.624 36 A CB -1.249 17.842 19.000 0.152 0.000 0.822 36 A HN 0.392 nan 8.150 nan 0.000 0.444 37 F N -0.142 119.829 119.950 0.036 0.000 2.186 37 F HA -0.103 4.424 4.527 0.000 0.000 0.299 37 F C 2.386 178.206 175.800 0.032 0.000 1.090 37 F CA 1.751 59.809 58.000 0.096 0.000 1.307 37 F CB -0.212 38.849 39.000 0.102 0.000 1.019 37 F HN 0.447 nan 8.300 nan 0.000 0.489 38 E N -0.184 120.093 120.200 0.128 0.000 2.031 38 E HA -0.228 4.122 4.350 0.000 0.000 0.193 38 E C 2.267 178.807 176.600 -0.101 0.000 0.994 38 E CA 1.348 57.754 56.400 0.010 0.000 0.800 38 E CB 0.005 29.688 29.700 -0.028 0.000 0.752 38 E HN 0.135 nan 8.360 nan 0.000 0.447 39 M N 0.621 120.101 119.600 -0.199 0.000 2.080 39 M HA -0.124 4.356 4.480 0.000 0.000 0.260 39 M C 2.458 178.669 176.300 -0.148 0.000 1.068 39 M CA 1.699 56.900 55.300 -0.164 0.000 1.109 39 M CB -1.299 31.224 32.600 -0.130 0.000 1.342 39 M HN 0.285 nan 8.290 nan 0.000 0.405 40 A N 0.040 122.641 122.820 -0.365 0.000 1.898 40 A HA 0.018 4.338 4.320 0.000 0.000 0.216 40 A C 2.444 179.670 177.584 -0.596 0.000 1.181 40 A CA 1.916 53.546 52.037 -0.678 0.000 0.620 40 A CB -1.431 16.958 19.000 -1.018 0.000 0.819 40 A HN 0.516 nan 8.150 nan 0.000 0.442 41 G N -0.414 108.075 108.800 -0.519 0.000 2.446 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 41 G C 1.786 176.580 174.900 -0.177 0.000 1.168 41 G CA 0.954 45.840 45.100 -0.357 0.000 0.771 41 G HN 0.572 nan 8.290 nan 0.000 0.551 42 R N -0.296 120.133 120.500 -0.119 0.000 2.075 42 R HA 0.123 4.463 4.340 0.000 0.000 0.232 42 R C 2.653 178.912 176.300 -0.069 0.000 1.126 42 R CA 0.798 56.856 56.100 -0.069 0.000 0.963 42 R CB -0.452 29.815 30.300 -0.055 0.000 0.858 42 R HN 0.313 nan 8.270 nan 0.000 0.435 43 L N 0.877 122.049 121.223 -0.085 0.000 2.046 43 L HA -0.179 4.161 4.340 0.000 0.000 0.208 43 L C 2.654 179.494 176.870 -0.050 0.000 1.077 43 L CA 1.368 56.175 54.840 -0.054 0.000 0.747 43 L CB -0.359 41.684 42.059 -0.027 0.000 0.896 43 L HN 0.165 nan 8.230 nan 0.000 0.432 44 K N 0.423 120.771 120.400 -0.087 0.000 2.057 44 K HA -0.253 4.067 4.320 0.000 0.000 0.206 44 K C 2.082 178.671 176.600 -0.018 0.000 1.050 44 K CA 1.666 57.933 56.287 -0.033 0.000 0.935 44 K CB -0.049 32.396 32.500 -0.090 0.000 0.715 44 K HN 0.269 nan 8.250 nan 0.000 0.439 45 E N 0.839 121.019 120.200 -0.033 0.000 2.058 45 E HA -0.249 4.101 4.350 0.000 0.000 0.194 45 E C 2.122 178.719 176.600 -0.005 0.000 0.997 45 E CA 1.919 58.314 56.400 -0.007 0.000 0.801 45 E CB -0.175 29.521 29.700 -0.006 0.000 0.746 45 E HN 0.544 nan 8.360 nan 0.000 0.450 46 M N 0.007 119.600 119.600 -0.012 0.000 2.254 46 M HA -0.032 4.448 4.480 0.000 0.000 0.265 46 M C 2.258 178.556 176.300 -0.004 0.000 1.066 46 M CA 2.001 57.295 55.300 -0.009 0.000 1.123 46 M CB -0.548 32.044 32.600 -0.014 0.000 1.388 46 M HN -0.001 nan 8.290 nan 0.000 0.425 47 T N -1.980 112.573 114.554 -0.002 0.000 2.896 47 T HA -0.050 4.301 4.350 0.000 0.000 0.263 47 T C 1.358 176.063 174.700 0.009 0.000 1.050 47 T CA 1.249 63.352 62.100 0.005 0.000 1.140 47 T CB -0.575 68.298 68.868 0.009 0.000 0.877 47 T HN 0.276 nan 8.240 nan 0.000 0.457 48 D N 1.941 122.348 120.400 0.013 0.000 2.133 48 D HA -0.091 4.550 4.640 0.000 0.000 0.192 48 D C 2.149 178.455 176.300 0.009 0.000 1.001 48 D CA 1.267 55.276 54.000 0.015 0.000 0.844 48 D CB -0.187 40.624 40.800 0.018 0.000 0.944 48 D HN 0.499 nan 8.370 nan 0.000 0.447 49 K N -0.186 120.217 120.400 0.005 0.000 2.147 49 K HA -0.019 4.301 4.320 0.000 0.000 0.205 49 K C 2.049 178.650 176.600 0.001 0.000 1.049 49 K CA 0.542 56.831 56.287 0.002 0.000 0.936 49 K CB 0.043 32.543 32.500 0.000 0.000 0.722 49 K HN 0.205 nan 8.250 nan 0.000 0.446 50 L N -0.698 120.526 121.223 0.001 0.000 2.529 50 L HA 0.130 4.471 4.340 0.000 0.000 0.223 50 L C 1.018 177.890 176.870 0.003 0.000 1.113 50 L CA 0.273 55.113 54.840 0.001 0.000 0.861 50 L CB 0.210 42.270 42.059 0.002 0.000 1.012 50 L HN 0.396 nan 8.230 nan 0.000 0.461 51 G N 1.269 110.071 108.800 0.004 0.000 2.149 51 G HA2 -0.263 3.697 3.960 0.000 0.000 0.235 51 G HA3 -0.263 3.697 3.960 0.000 0.000 0.235 51 G C 0.074 174.974 174.900 -0.000 0.000 1.018 51 G CA -0.204 44.898 45.100 0.002 0.000 0.728 51 G HN 0.265 nan 8.290 nan 0.000 0.508 52 I N 1.327 121.898 120.570 0.002 0.000 2.353 52 I HA 0.497 4.667 4.170 0.000 0.000 0.293 52 I C 1.311 177.420 176.117 -0.014 0.000 0.992 52 I CA -0.417 60.883 61.300 0.000 0.000 1.268 52 I CB 1.505 39.515 38.000 0.017 0.000 1.387 52 I HN 0.146 nan 8.210 nan 0.000 0.478 53 G N 6.091 114.861 108.800 -0.051 0.000 2.442 53 G HA2 0.401 4.361 3.960 0.000 0.000 0.249 53 G HA3 0.401 4.361 3.960 0.000 0.000 0.249 53 G C -0.966 173.902 174.900 -0.053 0.000 1.263 53 G CA -0.248 44.806 45.100 -0.076 0.000 0.846 53 G HN 0.421 nan 8.290 nan 0.000 0.555 54 L N 2.794 124.011 121.223 -0.009 0.000 2.341 54 L HA 0.652 4.992 4.340 0.000 0.000 0.278 54 L C -0.545 176.323 176.870 -0.002 0.000 1.005 54 L CA -0.670 54.169 54.840 -0.002 0.000 0.818 54 L CB 2.367 44.432 42.059 0.011 0.000 1.259 54 L HN 0.287 nan 8.230 nan 0.000 0.418 55 V N 5.346 125.255 119.914 -0.009 0.000 2.384 55 V HA 0.303 4.423 4.120 0.000 0.000 0.287 55 V C -0.846 175.146 176.094 -0.171 0.000 1.020 55 V CA -0.632 61.650 62.300 -0.030 0.000 0.850 55 V CB 1.104 33.001 31.823 0.124 0.000 0.987 55 V HN 0.664 nan 8.190 nan 0.000 0.436 56 Y N 5.943 125.929 120.300 -0.522 0.000 2.304 56 Y HA 0.606 5.156 4.550 0.000 0.000 0.328 56 Y C 0.109 175.884 175.900 -0.209 0.000 1.123 56 Y CA -0.711 57.066 58.100 -0.539 0.000 1.218 56 Y CB 1.105 38.928 38.460 -1.062 0.000 1.207 56 Y HN 0.725 nan 8.280 nan 0.000 0.495 57 K N 2.488 122.425 120.400 -0.771 0.000 2.318 57 K HA 0.849 5.169 4.320 0.000 0.000 0.249 57 K C -1.684 174.676 176.600 -0.400 0.000 0.942 57 K CA -0.537 55.515 56.287 -0.391 0.000 0.808 57 K CB 1.950 34.263 32.500 -0.312 0.000 1.189 57 K HN 0.488 nan 8.250 nan 0.000 0.428 58 S N 0.698 116.434 115.700 0.061 0.000 2.558 58 S HA 0.445 4.915 4.470 0.000 0.000 0.277 58 S C -1.439 173.306 174.600 0.242 0.000 1.143 58 S CA -0.949 57.309 58.200 0.098 0.000 0.865 58 S CB 1.467 64.702 63.200 0.058 0.000 1.102 58 S HN 0.622 nan 8.310 nan 0.000 0.454 59 S N 1.420 117.200 115.700 0.134 0.000 2.616 59 S HA 0.595 5.065 4.470 0.000 0.000 0.277 59 S C 0.232 174.875 174.600 0.071 0.000 1.234 59 S CA -0.584 57.650 58.200 0.056 0.000 1.028 59 S CB 0.388 63.594 63.200 0.011 0.000 0.988 59 S HN 0.718 nan 8.310 nan 0.000 0.522 60 F N -0.862 119.181 119.950 0.155 0.000 2.778 60 F HA 0.497 5.025 4.527 0.000 0.000 0.314 60 F C 0.161 176.013 175.800 0.087 0.000 1.073 60 F CA -0.595 57.466 58.000 0.101 0.000 1.218 60 F CB -0.041 39.026 39.000 0.112 0.000 1.037 60 F HN 0.375 nan 8.300 nan 0.000 0.594 61 D N 1.687 121.776 120.400 -0.518 0.000 2.177 61 D HA 0.224 4.864 4.640 0.000 0.000 0.247 61 D C 0.689 176.877 176.300 -0.187 0.000 1.063 61 D CA -0.171 53.673 54.000 -0.259 0.000 0.867 61 D CB 1.812 42.347 40.800 -0.441 0.000 1.168 61 D HN 0.091 nan 8.370 nan 0.000 0.445 62 K N 1.943 122.275 120.400 -0.112 0.000 2.116 62 K HA 0.038 4.358 4.320 0.000 0.000 0.203 62 K C 0.864 177.427 176.600 -0.061 0.000 1.052 62 K CA 0.887 57.138 56.287 -0.060 0.000 0.952 62 K CB 0.440 32.921 32.500 -0.032 0.000 0.729 62 K HN 0.402 nan 8.250 nan 0.000 0.446 63 A N 0.420 123.183 122.820 -0.095 0.000 1.895 63 A HA 0.094 4.414 4.320 0.000 0.000 0.198 63 A C 0.998 178.488 177.584 -0.157 0.000 1.709 63 A CA 0.346 52.286 52.037 -0.161 0.000 1.194 63 A CB -0.643 18.179 19.000 -0.297 0.000 1.260 63 A HN 0.315 nan 8.150 nan 0.000 0.441 75 G N -0.287 108.620 108.800 0.178 0.000 2.675 75 G HA2 0.152 4.112 3.960 0.000 0.000 0.686 75 G HA3 0.152 4.112 3.960 0.000 0.000 0.686 75 G C 0.279 175.188 174.900 0.015 0.000 1.215 75 G CA 0.048 45.232 45.100 0.140 0.000 0.777 75 G HN 1.721 nan 8.290 nan 0.000 0.638 76 L N 1.206 122.324 121.223 -0.174 0.000 2.017 76 L HA 0.118 4.459 4.340 0.000 0.000 0.208 76 L C 3.247 179.966 176.870 -0.251 0.000 1.073 76 L CA 3.268 57.777 54.840 -0.552 0.000 0.745 76 L CB -0.558 41.174 42.059 -0.546 0.000 0.894 76 L HN 1.145 nan 8.230 nan 0.000 0.432 77 E N 0.308 120.438 120.200 -0.116 0.000 2.031 77 E HA -0.333 4.017 4.350 0.000 0.000 0.193 77 E C 2.104 178.689 176.600 -0.026 0.000 0.994 77 E CA 1.686 58.054 56.400 -0.055 0.000 0.800 77 E CB -0.704 28.982 29.700 -0.025 0.000 0.752 77 E HN 0.454 nan 8.360 nan 0.000 0.447 78 K N 0.454 120.846 120.400 -0.013 0.000 2.063 78 K HA 0.051 4.371 4.320 0.000 0.000 0.208 78 K C 2.252 178.851 176.600 -0.001 0.000 1.048 78 K CA 1.848 58.139 56.287 0.007 0.000 0.928 78 K CB -0.639 31.872 32.500 0.019 0.000 0.713 78 K HN 0.368 nan 8.250 nan 0.000 0.442 79 A N 0.500 123.304 122.820 -0.027 0.000 1.933 79 A HA -0.061 4.260 4.320 0.000 0.000 0.218 79 A C 2.207 179.782 177.584 -0.016 0.000 1.175 79 A CA 1.502 53.497 52.037 -0.070 0.000 0.628 79 A CB -0.612 18.382 19.000 -0.010 0.000 0.814 79 A HN 0.333 nan 8.150 nan 0.000 0.444 80 L N -0.838 120.419 121.223 0.057 0.000 2.141 80 L HA -0.128 4.212 4.340 0.000 0.000 0.209 80 L C 3.147 180.114 176.870 0.161 0.000 1.094 80 L CA 1.355 56.298 54.840 0.172 0.000 0.763 80 L CB -0.782 41.326 42.059 0.082 0.000 0.908 80 L HN 0.613 nan 8.230 nan 0.000 0.437 81 E N 0.155 120.411 120.200 0.092 0.000 2.051 81 E HA -0.169 4.181 4.350 0.000 0.000 0.192 81 E C 2.200 178.875 176.600 0.126 0.000 0.991 81 E CA 1.869 58.325 56.400 0.094 0.000 0.799 81 E CB -1.066 28.671 29.700 0.062 0.000 0.748 81 E HN 0.258 nan 8.360 nan 0.000 0.449 82 V N -0.056 119.915 119.914 0.096 0.000 2.295 82 V HA -0.178 3.942 4.120 0.000 0.000 0.246 82 V C 2.423 178.610 176.094 0.154 0.000 1.049 82 V CA 1.885 64.253 62.300 0.113 0.000 1.024 82 V CB -0.729 31.109 31.823 0.025 0.000 0.648 82 V HN 0.553 nan 8.190 nan 0.000 0.447 83 F N 0.633 120.673 119.950 0.150 0.000 2.095 83 F HA -0.212 4.316 4.527 0.001 0.000 0.298 83 F C 2.879 178.757 175.800 0.130 0.000 1.104 83 F CA 1.783 59.882 58.000 0.164 0.000 1.232 83 F CB -1.188 37.910 39.000 0.163 0.000 0.987 83 F HN 0.115 nan 8.300 nan 0.000 0.475 84 S N -0.291 115.591 115.700 0.303 0.000 2.359 84 S HA -0.195 4.275 4.470 0.000 0.000 0.224 84 S C 1.857 176.544 174.600 0.145 0.000 1.035 84 S CA 1.827 60.138 58.200 0.184 0.000 1.018 84 S CB -0.386 62.895 63.200 0.136 0.000 0.876 84 S HN 0.315 nan 8.310 nan 0.000 0.448 85 D N 1.082 121.583 120.400 0.168 0.000 2.144 85 D HA -0.007 4.633 4.640 0.000 0.000 0.200 85 D C 1.991 178.373 176.300 0.137 0.000 0.978 85 D CA 0.693 54.808 54.000 0.191 0.000 0.833 85 D CB -0.415 40.566 40.800 0.302 0.000 0.961 85 D HN 0.384 nan 8.370 nan 0.000 0.470 86 L N 0.647 121.875 121.223 0.009 0.000 2.012 86 L HA -0.192 4.148 4.340 0.000 0.000 0.210 86 L C 2.380 179.143 176.870 -0.178 0.000 1.073 86 L CA 1.306 56.020 54.840 -0.210 0.000 0.748 86 L CB -0.268 41.808 42.059 0.029 0.000 0.891 86 L HN -0.028 nan 8.230 nan 0.000 0.431 87 K N 0.003 120.402 120.400 -0.001 0.000 2.057 87 K HA -0.180 4.141 4.320 0.000 0.000 0.207 87 K C 2.140 178.671 176.600 -0.115 0.000 1.049 87 K CA 1.289 57.543 56.287 -0.055 0.000 0.931 87 K CB -0.062 32.489 32.500 0.085 0.000 0.714 87 K HN 0.265 nan 8.250 nan 0.000 0.440 88 K N 0.601 120.963 120.400 -0.063 0.000 2.057 88 K HA -0.194 4.126 4.320 0.000 0.000 0.207 88 K C 2.155 178.673 176.600 -0.137 0.000 1.049 88 K CA 1.462 57.711 56.287 -0.065 0.000 0.931 88 K CB 0.013 32.505 32.500 -0.014 0.000 0.714 88 K HN 0.071 nan 8.250 nan 0.000 0.440 89 E N -0.042 120.023 120.200 -0.224 0.000 2.076 89 E HA -0.128 4.222 4.350 0.000 0.000 0.190 89 E C 1.097 177.379 176.600 -0.530 0.000 0.979 89 E CA 1.401 57.561 56.400 -0.400 0.000 0.807 89 E CB 0.084 29.478 29.700 -0.510 0.000 0.761 89 E HN 0.301 nan 8.360 nan 0.000 0.454 90 Y N -1.546 118.509 120.300 -0.407 0.000 2.444 90 Y HA 0.371 4.921 4.550 0.000 0.000 0.252 90 Y C 1.591 177.176 175.900 -0.525 0.000 1.091 90 Y CA 0.307 58.061 58.100 -0.576 0.000 1.276 90 Y CB 0.878 38.670 38.460 -1.112 0.000 1.170 90 Y HN 0.176 nan 8.280 nan 0.000 0.517 91 G N 0.728 109.341 108.800 -0.311 0.000 2.162 91 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 91 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 91 G C 0.049 174.935 174.900 -0.023 0.000 0.976 91 G CA 0.407 45.426 45.100 -0.135 0.000 0.655 91 G HN 0.270 nan 8.290 nan 0.000 0.533 92 F N -0.073 119.923 119.950 0.076 0.000 2.378 92 F HA 0.840 5.367 4.527 0.000 0.000 0.325 92 F C -1.790 174.045 175.800 0.060 0.000 1.097 92 F CA -4.400 53.635 58.000 0.058 0.000 1.079 92 F CB -0.340 38.691 39.000 0.053 0.000 1.240 92 F HN -0.057 nan 8.300 nan 0.000 0.519 93 P HA 0.397 nan 4.420 nan 0.000 0.274 93 P C -0.683 176.716 177.300 0.165 0.000 1.246 93 P CA -0.393 62.834 63.100 0.212 0.000 0.795 93 P CB 1.390 33.172 31.700 0.137 0.000 1.006 94 V N -1.000 118.938 119.914 0.040 0.000 3.102 94 V HA 0.788 4.908 4.120 0.000 0.000 0.312 94 V C -1.091 174.875 176.094 -0.213 0.000 1.135 94 V CA -1.105 61.121 62.300 -0.124 0.000 1.022 94 V CB 1.881 33.528 31.823 -0.294 0.000 1.056 94 V HN 0.493 nan 8.190 nan 0.000 0.436 95 L N 1.388 122.456 121.223 -0.259 0.000 2.422 95 L HA 0.918 5.258 4.340 0.000 0.000 0.264 95 L C -0.612 176.196 176.870 -0.103 0.000 0.984 95 L CA 0.200 54.951 54.840 -0.149 0.000 0.819 95 L CB 2.221 44.255 42.059 -0.042 0.000 1.330 95 L HN 1.132 nan 8.230 nan 0.000 0.410 96 T N 0.803 115.352 114.554 -0.008 0.000 2.843 96 T HA 0.447 4.797 4.350 0.000 0.000 0.302 96 T C -1.933 172.817 174.700 0.084 0.000 1.232 96 T CA -0.623 61.567 62.100 0.150 0.000 1.009 96 T CB 1.378 70.488 68.868 0.403 0.000 1.254 96 T HN 0.762 nan 8.240 nan 0.000 0.504 97 D N 2.266 122.680 120.400 0.024 0.000 2.264 97 D HA 0.522 5.163 4.640 0.000 0.000 0.249 97 D C -0.091 176.109 176.300 -0.167 0.000 1.070 97 D CA -0.468 53.459 54.000 -0.121 0.000 0.912 97 D CB 0.460 41.140 40.800 -0.199 0.000 1.193 97 D HN 0.518 nan 8.370 nan 0.000 0.427 98 I N -2.516 117.904 120.570 -0.251 0.000 2.740 98 I HA 0.500 4.671 4.170 0.000 0.000 0.303 98 I C -0.269 175.621 176.117 -0.379 0.000 1.044 98 I CA -0.841 60.388 61.300 -0.119 0.000 1.064 98 I CB 2.010 40.032 38.000 0.037 0.000 1.249 98 I HN 0.381 nan 8.210 nan 0.000 0.433 99 H N 0.410 119.497 119.070 0.029 0.000 3.457 99 H HA 0.307 4.863 4.556 0.000 0.000 0.255 99 H C 0.068 175.404 175.328 0.014 0.000 1.082 99 H CA 0.670 56.719 56.048 0.001 0.000 1.189 99 H CB 0.709 30.514 29.762 0.071 0.000 1.511 99 H HN 0.854 nan 8.280 nan 0.000 0.527 100 T N -2.482 112.163 114.554 0.151 0.000 2.883 100 T HA 0.250 4.600 4.350 0.000 0.000 0.296 100 T C 0.695 175.435 174.700 0.067 0.000 1.117 100 T CA -0.843 61.315 62.100 0.097 0.000 1.006 100 T CB 2.547 71.481 68.868 0.111 0.000 1.191 100 T HN 0.118 nan 8.240 nan 0.000 0.508 101 E N 0.465 120.692 120.200 0.044 0.000 2.085 101 E HA -0.180 4.171 4.350 0.000 0.000 0.194 101 E C 1.593 178.219 176.600 0.043 0.000 0.994 101 E CA 1.482 57.901 56.400 0.032 0.000 0.801 101 E CB -0.091 29.621 29.700 0.021 0.000 0.743 101 E HN 0.713 nan 8.360 nan 0.000 0.453 102 E N 1.009 121.241 120.200 0.053 0.000 2.110 102 E HA -0.167 4.183 4.350 0.000 0.000 0.193 102 E C 1.981 178.622 176.600 0.069 0.000 0.988 102 E CA 0.934 57.366 56.400 0.054 0.000 0.804 102 E CB -0.063 29.669 29.700 0.054 0.000 0.745 102 E HN 0.283 nan 8.360 nan 0.000 0.458 103 Q N -0.487 119.376 119.800 0.105 0.000 2.119 103 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 103 Q C 2.271 178.344 176.000 0.122 0.000 0.972 103 Q CA 1.383 57.278 55.803 0.152 0.000 0.847 103 Q CB -0.202 28.699 28.738 0.272 0.000 0.903 103 Q HN 0.376 nan 8.270 nan 0.000 0.433 104 C N 0.377 119.729 119.300 0.087 0.000 2.413 104 C HA -0.160 4.300 4.460 0.000 0.000 0.276 104 C C 2.864 177.880 174.990 0.044 0.000 1.236 104 C CA 0.895 59.947 59.018 0.057 0.000 1.735 104 C CB -1.240 26.517 27.740 0.028 0.000 2.031 104 C HN 0.611 nan 8.230 nan 0.000 0.474 105 A N 0.388 123.230 122.820 0.037 0.000 1.930 105 A HA 0.136 4.456 4.320 0.000 0.000 0.217 105 A C 2.333 179.932 177.584 0.026 0.000 1.175 105 A CA 1.949 54.003 52.037 0.027 0.000 0.627 105 A CB -0.749 18.265 19.000 0.024 0.000 0.815 105 A HN 0.589 nan 8.150 nan 0.000 0.443 106 A N -0.251 122.587 122.820 0.029 0.000 1.929 106 A HA 0.089 4.409 4.320 0.000 0.000 0.216 106 A C 2.174 179.761 177.584 0.006 0.000 1.176 106 A CA 1.863 53.908 52.037 0.012 0.000 0.628 106 A CB -0.806 18.195 19.000 0.002 0.000 0.816 106 A HN 1.126 nan 8.150 nan 0.000 0.444 107 V N -3.617 116.313 119.914 0.026 0.000 3.354 107 V HA 0.349 4.469 4.120 0.000 0.000 0.258 107 V C 2.289 178.403 176.094 0.033 0.000 1.159 107 V CA 0.989 63.309 62.300 0.034 0.000 1.125 107 V CB -0.796 31.082 31.823 0.091 0.000 0.774 107 V HN 0.421 nan 8.190 nan 0.000 0.464 108 A N 1.400 124.237 122.820 0.029 0.000 1.986 108 A HA -0.042 4.278 4.320 0.000 0.000 0.220 108 A C 0.665 178.259 177.584 0.018 0.000 1.171 108 A CA 2.199 54.248 52.037 0.020 0.000 0.640 108 A CB -1.909 17.102 19.000 0.018 0.000 0.811 108 A HN 0.621 nan 8.150 nan 0.000 0.451 109 P HA -0.080 nan 4.420 nan 0.000 0.218 109 P C 1.305 178.622 177.300 0.028 0.000 1.148 109 P CA 1.283 64.397 63.100 0.023 0.000 0.822 109 P CB 0.074 31.789 31.700 0.024 0.000 0.784 110 V N -2.224 117.710 119.914 0.032 0.000 3.048 110 V HA 0.055 4.176 4.120 0.000 0.000 0.241 110 V C 0.956 177.049 176.094 -0.000 0.000 1.129 110 V CA 0.414 62.738 62.300 0.041 0.000 1.128 110 V CB 0.192 32.067 31.823 0.086 0.000 0.849 110 V HN -0.217 nan 8.190 nan 0.000 0.475 111 V N 1.754 121.648 119.914 -0.033 0.000 2.461 111 V HA 0.160 4.280 4.120 0.000 0.000 0.275 111 V C 0.703 176.759 176.094 -0.063 0.000 1.047 111 V CA 0.034 62.262 62.300 -0.120 0.000 0.955 111 V CB 1.141 32.884 31.823 -0.134 0.000 0.988 111 V HN 0.485 nan 8.190 nan 0.000 0.471 112 D N 2.900 123.262 120.400 -0.064 0.000 2.162 112 D HA -0.004 4.637 4.640 0.000 0.000 0.203 112 D C 0.149 176.444 176.300 -0.008 0.000 0.967 112 D CA 0.925 54.919 54.000 -0.011 0.000 0.840 112 D CB 0.246 41.060 40.800 0.023 0.000 0.972 112 D HN 0.381 nan 8.370 nan 0.000 0.482 113 V N 1.760 121.655 119.914 -0.031 0.000 2.409 113 V HA 0.232 4.353 4.120 0.000 0.000 0.290 113 V C -0.884 175.187 176.094 -0.039 0.000 1.017 113 V CA -0.846 61.437 62.300 -0.028 0.000 0.841 113 V CB 1.654 33.466 31.823 -0.018 0.000 1.003 113 V HN 0.001 nan 8.190 nan 0.000 0.426 114 L N 4.297 125.500 121.223 -0.034 0.000 2.305 114 L HA 0.489 4.830 4.340 0.000 0.000 0.281 114 L C 0.157 176.992 176.870 -0.058 0.000 1.085 114 L CA 0.429 55.250 54.840 -0.031 0.000 0.813 114 L CB 1.054 43.100 42.059 -0.022 0.000 1.157 114 L HN 0.735 nan 8.230 nan 0.000 0.436 115 Q N 3.174 122.935 119.800 -0.065 0.000 2.322 115 Q HA 0.463 4.803 4.340 0.000 0.000 0.265 115 Q C -1.095 174.805 176.000 -0.166 0.000 0.985 115 Q CA -0.642 55.098 55.803 -0.105 0.000 0.849 115 Q CB 1.300 29.997 28.738 -0.070 0.000 1.274 115 Q HN 0.436 nan 8.270 nan 0.000 0.449 116 I N 6.926 127.383 120.570 -0.187 0.000 2.301 116 I HA 0.283 4.454 4.170 0.000 0.000 0.292 116 I C -2.103 173.853 176.117 -0.269 0.000 1.046 116 I CA -2.344 58.814 61.300 -0.237 0.000 1.282 116 I CB 0.503 38.384 38.000 -0.198 0.000 1.409 116 I HN 0.529 nan 8.210 nan 0.000 0.484 117 P HA 0.049 nan 4.420 nan 0.000 0.269 117 P C 0.681 177.842 177.300 -0.231 0.000 1.217 117 P CA -0.076 62.873 63.100 -0.252 0.000 0.783 117 P CB 0.827 32.417 31.700 -0.183 0.000 0.898 118 A N 2.670 125.412 122.820 -0.130 0.000 1.908 118 A HA -0.219 4.101 4.320 0.000 0.000 0.218 118 A C 1.851 179.467 177.584 0.054 0.000 1.181 118 A CA 2.014 53.976 52.037 -0.125 0.000 0.627 118 A CB -1.828 17.077 19.000 -0.158 0.000 0.818 118 A HN 0.717 nan 8.150 nan 0.000 0.445 119 F N -1.251 118.729 119.950 0.049 0.000 2.451 119 F HA 0.168 4.696 4.527 0.001 0.000 0.299 119 F C 1.151 177.033 175.800 0.136 0.000 1.101 119 F CA 0.776 58.877 58.000 0.168 0.000 1.436 119 F CB -0.239 38.815 39.000 0.090 0.000 1.074 119 F HN 0.051 nan 8.300 nan 0.000 0.553 120 L N 1.061 121.973 121.223 -0.518 0.000 2.769 120 L HA 0.126 4.466 4.340 0.000 0.000 0.240 120 L C 1.905 178.657 176.870 -0.197 0.000 1.163 120 L CA -0.176 54.398 54.840 -0.443 0.000 0.962 120 L CB -0.247 41.407 42.059 -0.676 0.000 1.258 120 L HN 0.511 nan 8.230 nan 0.000 0.513 121 C N -1.561 117.685 119.300 -0.091 0.000 2.472 121 C HA 0.019 4.479 4.460 0.000 0.000 0.278 121 C C 2.193 177.169 174.990 -0.024 0.000 1.447 121 C CA -0.116 58.851 59.018 -0.085 0.000 1.773 121 C CB -0.980 26.686 27.740 -0.122 0.000 1.793 121 C HN 0.459 nan 8.230 nan 0.000 0.544 122 R N 0.294 120.818 120.500 0.040 0.000 2.334 122 R HA 0.133 4.473 4.340 0.000 0.000 0.216 122 R C 0.159 176.453 176.300 -0.010 0.000 0.905 122 R CA 0.034 56.155 56.100 0.034 0.000 1.064 122 R CB -0.035 30.314 30.300 0.082 0.000 1.046 122 R HN 0.541 nan 8.270 nan 0.000 0.508 123 Q N 1.015 120.790 119.800 -0.041 0.000 2.534 123 Q HA 0.085 4.425 4.340 0.000 0.000 0.223 123 Q C 0.632 176.606 176.000 -0.043 0.000 1.239 123 Q CA 0.294 56.069 55.803 -0.047 0.000 0.936 123 Q CB 0.995 29.690 28.738 -0.072 0.000 1.457 123 Q HN 0.044 nan 8.270 nan 0.000 0.547 124 T N 1.257 115.794 114.554 -0.028 0.000 2.699 124 T HA -0.162 4.188 4.350 0.000 0.000 0.268 124 T C 0.897 175.582 174.700 -0.025 0.000 1.036 124 T CA 1.635 63.720 62.100 -0.024 0.000 1.147 124 T CB 0.140 68.999 68.868 -0.015 0.000 0.862 124 T HN 0.464 nan 8.240 nan 0.000 0.446 125 D N 0.603 120.990 120.400 -0.021 0.000 2.178 125 D HA -0.012 4.628 4.640 0.000 0.000 0.202 125 D C 1.996 178.283 176.300 -0.022 0.000 0.974 125 D CA 0.483 54.473 54.000 -0.017 0.000 0.841 125 D CB -0.315 40.480 40.800 -0.010 0.000 0.953 125 D HN 0.235 nan 8.370 nan 0.000 0.478 126 L N 0.498 121.701 121.223 -0.034 0.000 2.109 126 L HA -0.039 4.301 4.340 0.000 0.000 0.207 126 L C 2.153 178.992 176.870 -0.051 0.000 1.086 126 L CA 1.072 55.885 54.840 -0.045 0.000 0.760 126 L CB -0.321 41.695 42.059 -0.073 0.000 0.910 126 L HN -0.046 nan 8.230 nan 0.000 0.437 127 L N -0.955 120.234 121.223 -0.055 0.000 2.046 127 L HA -0.242 4.098 4.340 0.000 0.000 0.208 127 L C 2.443 179.290 176.870 -0.039 0.000 1.077 127 L CA 1.496 56.304 54.840 -0.055 0.000 0.747 127 L CB -0.515 41.513 42.059 -0.053 0.000 0.896 127 L HN 0.250 nan 8.230 nan 0.000 0.432 128 I N -0.337 120.216 120.570 -0.029 0.000 2.252 128 I HA -0.249 3.921 4.170 0.000 0.000 0.245 128 I C 2.785 178.892 176.117 -0.016 0.000 1.102 128 I CA 1.048 62.336 61.300 -0.020 0.000 1.385 128 I CB -0.489 37.502 38.000 -0.014 0.000 1.064 128 I HN 0.197 nan 8.210 nan 0.000 0.414 129 A N 0.883 123.694 122.820 -0.015 0.000 1.902 129 A HA -0.133 4.188 4.320 0.000 0.000 0.217 129 A C 2.557 180.135 177.584 -0.010 0.000 1.181 129 A CA 1.797 53.829 52.037 -0.008 0.000 0.623 129 A CB -0.748 18.250 19.000 -0.003 0.000 0.818 129 A HN 0.420 nan 8.150 nan 0.000 0.443 130 A N -0.049 122.759 122.820 -0.020 0.000 1.877 130 A HA 0.163 4.483 4.320 0.000 0.000 0.216 130 A C 2.531 180.102 177.584 -0.020 0.000 1.186 130 A CA 2.121 54.144 52.037 -0.023 0.000 0.620 130 A CB -1.114 17.861 19.000 -0.043 0.000 0.822 130 A HN 1.082 nan 8.150 nan 0.000 0.443 131 A N -0.123 122.683 122.820 -0.023 0.000 1.908 131 A HA -0.211 4.110 4.320 0.000 0.000 0.218 131 A C 2.197 179.775 177.584 -0.011 0.000 1.181 131 A CA 1.698 53.723 52.037 -0.019 0.000 0.627 131 A CB -0.499 18.488 19.000 -0.020 0.000 0.818 131 A HN 0.546 nan 8.150 nan 0.000 0.445 132 R N -0.483 120.012 120.500 -0.008 0.000 2.285 132 R HA -0.068 4.273 4.340 0.000 0.000 0.213 132 R C 2.133 178.433 176.300 0.000 0.000 1.068 132 R CA 1.398 57.496 56.100 -0.003 0.000 1.004 132 R CB -0.485 29.814 30.300 -0.001 0.000 0.873 132 R HN 0.799 nan 8.270 nan 0.000 0.467 133 T N -3.313 111.241 114.554 -0.000 0.000 3.035 133 T HA 0.030 4.380 4.350 0.000 0.000 0.268 133 T C 1.623 176.325 174.700 0.004 0.000 1.109 133 T CA 0.852 62.954 62.100 0.004 0.000 1.119 133 T CB 0.126 68.997 68.868 0.005 0.000 0.900 133 T HN 0.379 nan 8.240 nan 0.000 0.503 134 G N 1.562 110.362 108.800 0.001 0.000 2.184 134 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 134 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 134 G C 0.316 175.218 174.900 0.003 0.000 0.975 134 G CA 0.023 45.124 45.100 0.002 0.000 0.642 134 G HN 0.623 nan 8.290 nan 0.000 0.536 135 R N -0.048 120.452 120.500 0.001 0.000 2.707 135 R HA 0.439 4.780 4.340 0.000 0.000 0.270 135 R C 0.950 177.246 176.300 -0.006 0.000 1.083 135 R CA -0.500 55.600 56.100 0.000 0.000 1.182 135 R CB 0.207 30.506 30.300 -0.003 0.000 1.084 135 R HN 0.189 nan 8.270 nan 0.000 0.528 136 V N 2.012 121.925 119.914 -0.002 0.000 2.599 136 V HA 0.013 4.133 4.120 0.000 0.000 0.300 136 V C 0.405 176.476 176.094 -0.039 0.000 1.034 136 V CA 0.058 62.349 62.300 -0.015 0.000 1.115 136 V CB 0.936 32.759 31.823 0.001 0.000 0.934 136 V HN 0.325 nan 8.190 nan 0.000 0.485 137 V N 4.507 124.387 119.914 -0.057 0.000 2.357 137 V HA 0.333 4.453 4.120 0.000 0.000 0.284 137 V C 0.063 176.092 176.094 -0.108 0.000 1.018 137 V CA -0.721 61.534 62.300 -0.075 0.000 0.841 137 V CB 1.466 33.249 31.823 -0.067 0.000 0.991 137 V HN 0.901 nan 8.190 nan 0.000 0.437 138 N N 4.234 122.862 118.700 -0.122 0.000 2.422 138 N HA 0.400 5.140 4.740 0.000 0.000 0.266 138 N C -0.892 174.520 175.510 -0.164 0.000 1.007 138 N CA -0.158 52.798 53.050 -0.156 0.000 0.941 138 N CB 1.617 40.013 38.487 -0.151 0.000 1.115 138 N HN 0.399 nan 8.380 nan 0.000 0.492 139 V N 4.434 124.243 119.914 -0.174 0.000 2.347 139 V HA 0.290 4.410 4.120 0.000 0.000 0.280 139 V C 0.319 176.277 176.094 -0.227 0.000 1.021 139 V CA -0.827 61.361 62.300 -0.185 0.000 0.847 139 V CB 0.971 32.700 31.823 -0.156 0.000 0.990 139 V HN 0.540 nan 8.190 nan 0.000 0.444 140 K N 3.994 124.237 120.400 -0.262 0.000 2.312 140 K HA 0.228 4.548 4.320 0.000 0.000 0.287 140 K C 0.116 176.541 176.600 -0.292 0.000 1.062 140 K CA -0.380 55.720 56.287 -0.312 0.000 0.934 140 K CB 0.956 33.241 32.500 -0.358 0.000 1.027 140 K HN 0.546 nan 8.250 nan 0.000 0.478 141 K N 2.195 122.417 120.400 -0.297 0.000 2.412 141 K HA 0.036 4.356 4.320 0.000 0.000 0.284 141 K C 0.183 176.537 176.600 -0.411 0.000 1.046 141 K CA -0.222 55.875 56.287 -0.316 0.000 0.999 141 K CB 0.468 32.797 32.500 -0.286 0.000 0.941 141 K HN 0.730 nan 8.250 nan 0.000 0.474 142 G N 3.111 111.572 108.800 -0.566 0.000 2.491 142 G HA2 -0.097 3.863 3.960 0.000 0.000 0.238 142 G HA3 -0.097 3.863 3.960 0.000 0.000 0.238 142 G C 0.679 175.021 174.900 -0.931 0.000 1.277 142 G CA -0.505 43.992 45.100 -1.005 0.000 0.851 142 G HN 0.872 nan 8.290 nan 0.000 0.573 143 Q N 1.563 120.960 119.800 -0.672 0.000 2.515 143 Q HA -0.061 4.279 4.340 0.000 0.000 0.212 143 Q C 1.097 176.972 176.000 -0.209 0.000 0.970 143 Q CA 0.868 56.484 55.803 -0.312 0.000 0.941 143 Q CB -0.305 28.371 28.738 -0.104 0.000 0.998 143 Q HN 0.794 nan 8.270 nan 0.000 0.518 144 F N -1.259 118.658 119.950 -0.055 0.000 2.695 144 F HA 0.455 4.982 4.527 0.000 0.000 0.303 144 F C 0.385 176.141 175.800 -0.074 0.000 1.091 144 F CA -0.866 57.106 58.000 -0.046 0.000 1.300 144 F CB 0.033 39.018 39.000 -0.025 0.000 1.071 144 F HN -0.207 nan 8.300 nan 0.000 0.578 145 L N 1.327 122.354 121.223 -0.326 0.000 2.344 145 L HA 0.791 5.131 4.340 0.000 0.000 0.272 145 L C 0.337 177.022 176.870 -0.308 0.000 1.035 145 L CA -1.305 53.387 54.840 -0.246 0.000 0.807 145 L CB 1.603 43.467 42.059 -0.326 0.000 1.237 145 L HN 0.163 nan 8.230 nan 0.000 0.442 146 A N 2.571 125.150 122.820 -0.403 0.000 2.279 146 A HA 0.533 4.853 4.320 0.000 0.000 0.303 146 A C -1.961 175.091 177.584 -0.887 0.000 1.108 146 A CA -1.418 50.146 52.037 -0.788 0.000 0.830 146 A CB 0.519 18.813 19.000 -1.176 0.000 1.106 146 A HN 0.554 nan 8.150 nan 0.000 0.493 147 P HA -0.157 nan 4.420 nan 0.000 0.215 147 P C 1.004 178.108 177.300 -0.328 0.000 1.153 147 P CA 1.952 64.748 63.100 -0.505 0.000 0.853 147 P CB -0.135 31.362 31.700 -0.338 0.000 0.788 148 W N -0.232 121.050 121.300 -0.031 0.000 2.465 148 W HA -0.022 4.638 4.660 0.001 0.000 0.268 148 W C 1.042 177.546 176.519 -0.025 0.000 1.242 148 W CA 0.615 57.945 57.345 -0.025 0.000 1.248 148 W CB -1.979 27.471 29.460 -0.018 0.000 1.118 148 W HN -0.127 nan 8.180 nan 0.000 0.587 149 D N 0.979 121.304 120.400 -0.124 0.000 2.263 149 D HA -0.159 4.482 4.640 0.000 0.000 0.208 149 D C 2.062 178.335 176.300 -0.044 0.000 0.971 149 D CA 1.248 55.223 54.000 -0.041 0.000 0.867 149 D CB -0.354 40.375 40.800 -0.117 0.000 0.929 149 D HN 0.164 nan 8.370 nan 0.000 0.492 150 M N 0.214 119.765 119.600 -0.082 0.000 2.460 150 M HA -0.077 4.404 4.480 0.000 0.000 0.263 150 M C 1.942 178.222 176.300 -0.032 0.000 1.071 150 M CA 0.674 55.929 55.300 -0.076 0.000 1.096 150 M CB -0.503 32.036 32.600 -0.103 0.000 1.408 150 M HN 0.021 nan 8.290 nan 0.000 0.463 151 K N 0.817 121.222 120.400 0.007 0.000 2.032 151 K HA -0.177 4.143 4.320 0.000 0.000 0.209 151 K C 1.547 178.152 176.600 0.008 0.000 1.048 151 K CA 1.444 57.742 56.287 0.019 0.000 0.927 151 K CB 0.015 32.545 32.500 0.050 0.000 0.712 151 K HN 0.435 nan 8.250 nan 0.000 0.441 152 N N 0.235 118.944 118.700 0.015 0.000 2.216 152 N HA -0.118 4.623 4.740 0.000 0.000 0.183 152 N C 1.927 177.433 175.510 -0.007 0.000 1.017 152 N CA 1.168 54.224 53.050 0.010 0.000 0.861 152 N CB -0.028 38.472 38.487 0.023 0.000 0.986 152 N HN 0.026 nan 8.380 nan 0.000 0.428 153 V N 2.436 122.338 119.914 -0.021 0.000 2.270 153 V HA -0.172 3.948 4.120 0.000 0.000 0.245 153 V C 2.503 178.571 176.094 -0.043 0.000 1.043 153 V CA 1.312 63.589 62.300 -0.038 0.000 1.014 153 V CB -0.605 31.181 31.823 -0.062 0.000 0.645 153 V HN 0.201 nan 8.190 nan 0.000 0.447 154 L N 0.217 121.413 121.223 -0.045 0.000 2.131 154 L HA -0.144 4.197 4.340 0.000 0.000 0.210 154 L C 2.734 179.585 176.870 -0.031 0.000 1.092 154 L CA 1.381 56.194 54.840 -0.046 0.000 0.759 154 L CB -0.866 41.166 42.059 -0.046 0.000 0.903 154 L HN 0.374 nan 8.230 nan 0.000 0.435 155 A N 0.016 122.824 122.820 -0.021 0.000 1.978 155 A HA -0.204 4.116 4.320 0.000 0.000 0.220 155 A C 2.267 179.842 177.584 -0.015 0.000 1.170 155 A CA 1.478 53.507 52.037 -0.013 0.000 0.636 155 A CB -0.285 18.712 19.000 -0.005 0.000 0.810 155 A HN 0.222 nan 8.150 nan 0.000 0.448 156 K N -0.184 120.204 120.400 -0.020 0.000 2.147 156 K HA -0.052 4.269 4.320 0.000 0.000 0.205 156 K C 1.716 178.302 176.600 -0.023 0.000 1.049 156 K CA 1.302 57.577 56.287 -0.020 0.000 0.936 156 K CB -0.568 31.917 32.500 -0.024 0.000 0.722 156 K HN 0.661 nan 8.250 nan 0.000 0.446 157 I N 0.942 121.495 120.570 -0.029 0.000 2.235 157 I HA -0.210 3.960 4.170 0.000 0.000 0.241 157 I C 2.520 178.624 176.117 -0.021 0.000 1.085 157 I CA 1.573 62.855 61.300 -0.029 0.000 1.378 157 I CB -0.701 37.275 38.000 -0.040 0.000 1.076 157 I HN 0.188 nan 8.210 nan 0.000 0.415 158 T N -1.596 112.946 114.554 -0.020 0.000 2.812 158 T HA -0.095 4.255 4.350 0.000 0.000 0.264 158 T C 1.617 176.311 174.700 -0.010 0.000 1.042 158 T CA 1.051 63.142 62.100 -0.014 0.000 1.140 158 T CB -0.478 68.382 68.868 -0.013 0.000 0.870 158 T HN 0.355 nan 8.240 nan 0.000 0.445 159 E N 1.295 121.489 120.200 -0.009 0.000 2.274 159 E HA 0.021 4.371 4.350 0.000 0.000 0.194 159 E C 1.983 178.579 176.600 -0.006 0.000 0.996 159 E CA 0.779 57.175 56.400 -0.006 0.000 0.840 159 E CB -0.097 29.599 29.700 -0.005 0.000 0.772 159 E HN 0.460 nan 8.360 nan 0.000 0.491 160 S N -0.530 115.165 115.700 -0.009 0.000 2.607 160 S HA 0.091 4.561 4.470 0.000 0.000 0.224 160 S C 1.277 175.873 174.600 -0.006 0.000 0.969 160 S CA 0.580 58.775 58.200 -0.008 0.000 0.927 160 S CB 0.510 63.703 63.200 -0.011 0.000 0.772 160 S HN 0.534 nan 8.310 nan 0.000 0.533 161 G N 1.794 110.591 108.800 -0.006 0.000 2.179 161 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 161 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 161 G C -0.182 174.716 174.900 -0.004 0.000 0.990 161 G CA -0.292 44.806 45.100 -0.004 0.000 0.646 161 G HN 0.436 nan 8.290 nan 0.000 0.517 162 N N 0.773 119.468 118.700 -0.007 0.000 2.476 162 N HA 0.510 5.250 4.740 0.000 0.000 0.257 162 N C -1.652 173.852 175.510 -0.009 0.000 0.970 162 N CA -1.926 51.120 53.050 -0.008 0.000 0.938 162 N CB 2.334 40.814 38.487 -0.012 0.000 1.144 162 N HN 0.070 nan 8.380 nan 0.000 0.500 163 P HA 0.153 nan 4.420 nan 0.000 0.261 163 P C -0.634 176.662 177.300 -0.005 0.000 1.268 163 P CA 0.098 63.196 63.100 -0.004 0.000 0.833 163 P CB 0.394 32.095 31.700 0.002 0.000 1.231 164 N N 1.240 119.936 118.700 -0.007 0.000 2.949 164 N HA 0.214 4.954 4.740 0.000 0.000 0.243 164 N C -0.347 175.146 175.510 -0.029 0.000 1.113 164 N CA -0.113 52.934 53.050 -0.006 0.000 0.980 164 N CB 1.550 40.042 38.487 0.008 0.000 1.256 164 N HN 0.020 nan 8.380 nan 0.000 0.508 165 V N -0.351 119.537 119.914 -0.042 0.000 2.680 165 V HA 0.689 4.809 4.120 0.000 0.000 0.309 165 V C -0.316 175.717 176.094 -0.101 0.000 1.052 165 V CA -0.943 61.313 62.300 -0.072 0.000 0.908 165 V CB 2.042 33.826 31.823 -0.065 0.000 1.001 165 V HN 0.157 nan 8.190 nan 0.000 0.431 166 L N 3.557 124.690 121.223 -0.150 0.000 2.346 166 L HA 0.946 5.287 4.340 0.000 0.000 0.274 166 L C 0.171 176.937 176.870 -0.172 0.000 1.007 166 L CA -0.873 53.848 54.840 -0.199 0.000 0.818 166 L CB 2.038 43.897 42.059 -0.333 0.000 1.284 166 L HN 0.935 nan 8.230 nan 0.000 0.424 167 A N 1.259 123.985 122.820 -0.158 0.000 2.304 167 A HA 0.722 5.043 4.320 0.000 0.000 0.314 167 A C -0.449 177.035 177.584 -0.166 0.000 1.187 167 A CA -0.389 51.557 52.037 -0.152 0.000 0.810 167 A CB 1.067 19.995 19.000 -0.119 0.000 1.183 167 A HN 0.618 nan 8.150 nan 0.000 0.487 168 T N 2.122 116.553 114.554 -0.205 0.000 2.758 168 T HA 0.395 4.746 4.350 0.000 0.000 0.285 168 T C -0.223 174.326 174.700 -0.251 0.000 0.981 168 T CA -0.168 61.791 62.100 -0.236 0.000 0.965 168 T CB 1.082 69.753 68.868 -0.328 0.000 0.927 168 T HN 0.737 nan 8.240 nan 0.000 0.448 169 E N 2.778 122.846 120.200 -0.219 0.000 2.290 169 E HA 0.265 4.615 4.350 0.000 0.000 0.277 169 E C 0.501 176.874 176.600 -0.379 0.000 1.035 169 E CA -0.499 55.762 56.400 -0.232 0.000 0.873 169 E CB 0.471 30.127 29.700 -0.074 0.000 1.029 169 E HN 0.589 nan 8.360 nan 0.000 0.419 170 R N 3.074 123.374 120.500 -0.333 0.000 2.592 170 R HA 0.484 4.824 4.340 0.000 0.000 0.439 170 R C 0.169 176.334 176.300 -0.224 0.000 0.995 170 R CA -0.174 55.731 56.100 -0.325 0.000 1.141 170 R CB 0.007 30.117 30.300 -0.317 0.000 1.495 170 R HN 0.652 nan 8.270 nan 0.000 0.579 171 G N -0.060 108.622 108.800 -0.196 0.000 2.690 171 G HA2 0.096 4.056 3.960 0.000 0.000 0.686 171 G HA3 0.096 4.056 3.960 0.000 0.000 0.686 171 G C -0.645 174.181 174.900 -0.124 0.000 1.277 171 G CA -0.571 44.456 45.100 -0.123 0.000 0.799 171 G HN 0.895 nan 8.290 nan 0.000 0.613 172 V N -1.904 117.958 119.914 -0.086 0.000 2.914 172 V HA 0.910 5.030 4.120 0.000 0.000 0.314 172 V C 0.636 176.737 176.094 0.012 0.000 1.084 172 V CA -0.286 61.972 62.300 -0.070 0.000 0.963 172 V CB 1.766 33.536 31.823 -0.089 0.000 1.025 172 V HN 1.646 nan 8.190 nan 0.000 0.432 173 S N 3.158 118.880 115.700 0.036 0.000 2.544 173 S HA 0.395 4.865 4.470 0.000 0.000 0.290 173 S C -0.662 174.030 174.600 0.154 0.000 1.276 173 S CA 0.274 58.526 58.200 0.088 0.000 1.075 173 S CB -0.345 62.902 63.200 0.079 0.000 0.849 173 S HN 0.835 nan 8.310 nan 0.000 0.494 174 F N 3.661 123.590 119.950 -0.035 0.000 2.676 174 F HA 0.538 5.065 4.527 0.000 0.000 0.371 174 F C 0.714 176.473 175.800 -0.070 0.000 1.141 174 F CA 0.217 58.187 58.000 -0.050 0.000 1.133 174 F CB -0.100 38.874 39.000 -0.044 0.000 1.376 174 F HN 0.873 nan 8.300 nan 0.000 0.491 175 G N 3.310 111.860 108.800 -0.417 0.000 2.547 175 G HA2 -0.310 3.650 3.960 0.000 0.000 0.271 175 G HA3 -0.310 3.650 3.960 0.000 0.000 0.271 175 G C -1.210 173.501 174.900 -0.314 0.000 1.209 175 G CA -0.004 44.795 45.100 -0.502 0.000 0.959 175 G HN 0.527 nan 8.290 nan 0.000 0.563 176 Y N 1.767 122.015 120.300 -0.087 0.000 2.342 176 Y HA 0.489 5.039 4.550 0.000 0.000 0.334 176 Y C 1.285 177.177 175.900 -0.013 0.000 1.067 176 Y CA -0.338 57.739 58.100 -0.038 0.000 1.128 176 Y CB 1.107 39.545 38.460 -0.037 0.000 1.200 176 Y HN 0.766 nan 8.280 nan 0.000 0.464 177 N N 0.003 118.812 118.700 0.181 0.000 2.714 177 N HA -0.180 4.560 4.740 0.000 0.000 0.250 177 N C -1.083 174.487 175.510 0.099 0.000 1.117 177 N CA 1.155 54.272 53.050 0.111 0.000 0.719 177 N CB -0.954 37.586 38.487 0.088 0.000 1.081 177 N HN 0.516 nan 8.380 nan 0.000 0.557 178 T N 0.354 114.972 114.554 0.107 0.000 2.952 178 T HA 0.586 4.936 4.350 0.000 0.000 0.305 178 T C -0.471 174.312 174.700 0.139 0.000 1.064 178 T CA -0.673 61.502 62.100 0.124 0.000 1.008 178 T CB 1.980 70.945 68.868 0.162 0.000 1.078 178 T HN 0.058 nan 8.240 nan 0.000 0.459 179 L N 2.146 123.432 121.223 0.104 0.000 2.330 179 L HA 0.883 5.223 4.340 0.000 0.000 0.271 179 L C -0.400 176.488 176.870 0.030 0.000 1.013 179 L CA -1.229 53.655 54.840 0.074 0.000 0.816 179 L CB 1.908 43.985 42.059 0.029 0.000 1.287 179 L HN 0.355 nan 8.230 nan 0.000 0.435 180 V N 0.785 120.683 119.914 -0.028 0.000 2.864 180 V HA 0.489 4.609 4.120 0.000 0.000 0.314 180 V C -0.355 175.675 176.094 -0.106 0.000 1.073 180 V CA -0.221 61.981 62.300 -0.163 0.000 0.956 180 V CB 2.467 34.015 31.823 -0.458 0.000 1.023 180 V HN 0.783 nan 8.190 nan 0.000 0.435 181 S N 4.006 119.658 115.700 -0.079 0.000 2.434 181 S HA 0.289 4.759 4.470 0.000 0.000 0.318 181 S C -0.659 173.922 174.600 -0.033 0.000 1.062 181 S CA -0.338 57.865 58.200 0.005 0.000 1.116 181 S CB 0.486 63.777 63.200 0.152 0.000 0.977 181 S HN 0.815 nan 8.310 nan 0.000 0.480 182 D N 3.901 124.271 120.400 -0.049 0.000 2.374 182 D HA 0.132 4.772 4.640 0.000 0.000 0.240 182 D C 1.130 177.416 176.300 -0.024 0.000 1.229 182 D CA -0.365 53.601 54.000 -0.057 0.000 0.895 182 D CB 0.483 41.241 40.800 -0.070 0.000 1.046 182 D HN 0.282 nan 8.370 nan 0.000 0.498 183 M N 2.963 122.545 119.600 -0.030 0.000 2.446 183 M HA -0.106 4.374 4.480 0.000 0.000 0.263 183 M C 1.586 177.870 176.300 -0.027 0.000 1.066 183 M CA 0.920 56.198 55.300 -0.037 0.000 1.087 183 M CB -0.467 32.091 32.600 -0.071 0.000 1.406 183 M HN 0.396 nan 8.290 nan 0.000 0.459 184 R N -0.033 120.459 120.500 -0.013 0.000 2.189 184 R HA -0.003 4.337 4.340 0.000 0.000 0.223 184 R C 2.257 178.564 176.300 0.012 0.000 1.092 184 R CA 1.036 57.142 56.100 0.010 0.000 0.989 184 R CB -0.486 29.839 30.300 0.042 0.000 0.876 184 R HN 0.373 nan 8.270 nan 0.000 0.457 185 A N 1.349 124.159 122.820 -0.017 0.000 2.024 185 A HA -0.148 4.172 4.320 0.000 0.000 0.220 185 A C 2.051 179.621 177.584 -0.022 0.000 1.164 185 A CA 1.192 53.204 52.037 -0.042 0.000 0.643 185 A CB -0.411 18.543 19.000 -0.077 0.000 0.806 185 A HN 0.186 nan 8.150 nan 0.000 0.451 186 L N -0.240 120.976 121.223 -0.011 0.000 2.007 186 L HA -0.074 4.266 4.340 0.000 0.000 0.205 186 L C -0.201 176.661 176.870 -0.013 0.000 1.073 186 L CA 1.381 56.212 54.840 -0.016 0.000 0.744 186 L CB -1.721 40.319 42.059 -0.033 0.000 0.898 186 L HN 0.244 nan 8.230 nan 0.000 0.435 187 P HA -0.167 nan 4.420 nan 0.000 0.217 187 P C 1.850 179.162 177.300 0.019 0.000 1.150 187 P CA 1.590 64.692 63.100 0.004 0.000 0.832 187 P CB 0.047 31.751 31.700 0.007 0.000 0.787 188 I N -0.719 119.872 120.570 0.035 0.000 2.127 188 I HA -0.253 3.917 4.170 0.000 0.000 0.241 188 I C 2.831 178.970 176.117 0.038 0.000 1.075 188 I CA 1.726 63.064 61.300 0.064 0.000 1.334 188 I CB -0.666 37.407 38.000 0.120 0.000 1.040 188 I HN -0.161 nan 8.210 nan 0.000 0.405 189 M N 0.146 119.749 119.600 0.004 0.000 2.159 189 M HA -0.177 4.303 4.480 0.000 0.000 0.263 189 M C 2.522 178.815 176.300 -0.012 0.000 1.063 189 M CA 1.807 57.097 55.300 -0.017 0.000 1.110 189 M CB -0.549 32.021 32.600 -0.049 0.000 1.374 189 M HN 0.335 nan 8.290 nan 0.000 0.411 190 A N 0.606 123.421 122.820 -0.009 0.000 1.972 190 A HA -0.058 4.262 4.320 0.000 0.000 0.219 190 A C 2.309 179.895 177.584 0.003 0.000 1.169 190 A CA 1.820 53.853 52.037 -0.006 0.000 0.635 190 A CB -1.419 17.579 19.000 -0.004 0.000 0.810 190 A HN 0.566 nan 8.150 nan 0.000 0.446 191 G N -0.491 108.315 108.800 0.010 0.000 2.509 191 G HA2 -0.024 3.937 3.960 0.000 0.000 0.218 191 G HA3 -0.024 3.937 3.960 0.000 0.000 0.218 191 G C 1.295 176.204 174.900 0.014 0.000 1.124 191 G CA 0.771 45.880 45.100 0.015 0.000 0.776 191 G HN 0.476 nan 8.290 nan 0.000 0.547 192 L N -0.190 121.040 121.223 0.011 0.000 2.554 192 L HA 0.232 4.572 4.340 0.000 0.000 0.226 192 L C 2.197 179.067 176.870 0.001 0.000 1.137 192 L CA 0.569 55.413 54.840 0.007 0.000 0.863 192 L CB 0.018 42.078 42.059 0.002 0.000 0.985 192 L HN 0.358 nan 8.230 nan 0.000 0.451 193 G N -0.269 108.531 108.800 -0.000 0.000 2.194 193 G HA2 -0.243 3.717 3.960 0.000 0.000 0.236 193 G HA3 -0.243 3.717 3.960 0.000 0.000 0.236 193 G C 0.321 175.218 174.900 -0.004 0.000 0.987 193 G CA -0.039 45.061 45.100 0.000 0.000 0.635 193 G HN 0.497 nan 8.290 nan 0.000 0.520 194 A N 0.639 123.450 122.820 -0.014 0.000 2.293 194 A HA 0.815 5.135 4.320 0.000 0.000 0.302 194 A C -2.176 175.395 177.584 -0.023 0.000 1.119 194 A CA -1.366 50.657 52.037 -0.024 0.000 0.823 194 A CB 0.782 19.756 19.000 -0.045 0.000 1.097 194 A HN 0.103 nan 8.150 nan 0.000 0.491 195 P HA 0.209 nan 4.420 nan 0.000 0.265 195 P C -0.737 176.532 177.300 -0.052 0.000 1.193 195 P CA 0.112 63.208 63.100 -0.006 0.000 0.765 195 P CB 0.583 32.304 31.700 0.035 0.000 0.823 196 V N 5.474 125.364 119.914 -0.039 0.000 2.427 196 V HA 0.309 4.429 4.120 0.000 0.000 0.286 196 V C 0.330 176.382 176.094 -0.071 0.000 1.034 196 V CA -0.408 61.855 62.300 -0.062 0.000 0.893 196 V CB 1.108 32.903 31.823 -0.046 0.000 0.982 196 V HN 0.368 nan 8.190 nan 0.000 0.452 197 I N 4.746 125.260 120.570 -0.094 0.000 2.441 197 I HA 0.422 4.593 4.170 0.000 0.000 0.295 197 I C -0.591 175.488 176.117 -0.063 0.000 0.994 197 I CA -0.602 60.646 61.300 -0.087 0.000 1.144 197 I CB 1.553 39.496 38.000 -0.095 0.000 1.314 197 I HN 0.518 nan 8.210 nan 0.000 0.445 198 F N 5.212 124.995 119.950 -0.278 0.000 2.388 198 F HA 0.315 4.843 4.527 0.000 0.000 0.358 198 F C 0.292 176.119 175.800 0.044 0.000 1.122 198 F CA -0.618 57.261 58.000 -0.202 0.000 1.056 198 F CB 0.785 39.568 39.000 -0.361 0.000 1.155 198 F HN 0.397 nan 8.300 nan 0.000 0.461 199 D N 5.279 125.409 120.400 -0.451 0.000 2.468 199 D HA 0.272 4.912 4.640 0.000 0.000 0.218 199 D C 0.793 176.913 176.300 -0.299 0.000 1.155 199 D CA 0.186 54.088 54.000 -0.164 0.000 0.924 199 D CB 1.318 41.954 40.800 -0.274 0.000 1.029 199 D HN 0.670 nan 8.370 nan 0.000 0.515 200 A N 2.845 125.721 122.820 0.093 0.000 1.930 200 A HA -0.131 4.189 4.320 0.000 0.000 0.217 200 A C 2.034 179.681 177.584 0.106 0.000 1.175 200 A CA 1.862 54.030 52.037 0.219 0.000 0.627 200 A CB -0.541 18.701 19.000 0.403 0.000 0.815 200 A HN 0.600 nan 8.150 nan 0.000 0.443 201 T N -2.921 111.678 114.554 0.074 0.000 2.896 201 T HA -0.096 4.254 4.350 0.000 0.000 0.263 201 T C 1.662 176.290 174.700 -0.119 0.000 1.050 201 T CA 1.643 63.725 62.100 -0.030 0.000 1.140 201 T CB -0.534 68.283 68.868 -0.084 0.000 0.877 201 T HN 0.646 nan 8.240 nan 0.000 0.457 202 H N 0.740 119.816 119.070 0.009 0.000 2.482 202 H HA 0.305 4.861 4.556 0.000 0.000 0.286 202 H C 2.491 177.777 175.328 -0.071 0.000 1.017 202 H CA 0.884 56.910 56.048 -0.037 0.000 1.322 202 H CB 0.089 29.800 29.762 -0.086 0.000 1.426 202 H HN 0.276 nan 8.280 nan 0.000 0.546 203 S N 0.246 115.934 115.700 -0.020 0.000 2.442 203 S HA -0.115 4.355 4.470 0.000 0.000 0.236 203 S C 2.127 176.741 174.600 0.023 0.000 1.007 203 S CA 1.152 59.315 58.200 -0.062 0.000 0.965 203 S CB -0.101 62.984 63.200 -0.192 0.000 0.773 203 S HN 0.446 nan 8.310 nan 0.000 0.504 204 V N 0.498 120.449 119.914 0.061 0.000 3.608 204 V HA 0.122 4.243 4.120 0.000 0.000 0.269 204 V C 0.838 176.986 176.094 0.090 0.000 1.245 204 V CA -0.228 62.130 62.300 0.097 0.000 1.138 204 V CB -1.044 30.874 31.823 0.159 0.000 0.841 204 V HN 0.552 nan 8.190 nan 0.000 0.451 205 Q N 1.053 120.897 119.800 0.073 0.000 2.417 205 Q HA 0.248 4.588 4.340 0.000 0.000 0.241 205 Q C -0.661 175.384 176.000 0.075 0.000 1.008 205 Q CA -0.303 55.544 55.803 0.074 0.000 0.901 205 Q CB 0.421 29.208 28.738 0.083 0.000 1.259 205 Q HN 0.633 nan 8.270 nan 0.000 0.489 206 Q N 1.853 121.697 119.800 0.072 0.000 2.421 206 Q HA 0.323 4.663 4.340 0.000 0.000 0.242 206 Q C -2.230 173.807 176.000 0.061 0.000 1.024 206 Q CA -1.970 53.875 55.803 0.070 0.000 0.891 206 Q CB 0.808 29.587 28.738 0.068 0.000 1.222 206 Q HN 0.480 nan 8.270 nan 0.000 0.483 207 P HA 0.007 nan 4.420 nan 0.000 0.263 207 P C 0.423 177.750 177.300 0.044 0.000 1.195 207 P CA 0.907 64.041 63.100 0.056 0.000 0.762 207 P CB 0.516 32.255 31.700 0.065 0.000 0.799 218 R N 0.758 121.274 120.500 0.028 0.000 2.159 218 R HA -0.051 4.289 4.340 0.000 0.000 0.237 218 R C 2.479 178.749 176.300 -0.050 0.000 1.131 218 R CA 1.700 57.801 56.100 0.002 0.000 0.982 218 R CB -0.172 30.119 30.300 -0.015 0.000 0.868 218 R HN 0.765 nan 8.270 nan 0.000 0.453 219 E N 0.455 120.554 120.200 -0.167 0.000 2.333 219 E HA -0.134 4.216 4.350 0.000 0.000 0.198 219 E C 1.254 177.608 176.600 -0.410 0.000 1.007 219 E CA 1.004 57.206 56.400 -0.330 0.000 0.845 219 E CB -0.500 28.896 29.700 -0.507 0.000 0.766 219 E HN 0.340 nan 8.360 nan 0.000 0.507 220 F N -0.839 119.125 119.950 0.025 0.000 2.695 220 F HA 0.207 4.734 4.527 0.000 0.000 0.303 220 F C 2.024 177.853 175.800 0.047 0.000 1.091 220 F CA -0.483 57.535 58.000 0.032 0.000 1.300 220 F CB 0.463 39.483 39.000 0.034 0.000 1.071 220 F HN 0.058 nan 8.300 nan 0.000 0.578 221 V N 0.203 120.215 119.914 0.163 0.000 2.295 221 V HA -0.305 3.815 4.120 0.000 0.000 0.246 221 V C 2.486 178.652 176.094 0.119 0.000 1.049 221 V CA 2.373 64.757 62.300 0.140 0.000 1.024 221 V CB -0.440 31.432 31.823 0.081 0.000 0.648 221 V HN 0.393 nan 8.190 nan 0.000 0.447 222 E N -0.126 120.114 120.200 0.066 0.000 2.072 222 E HA -0.210 4.140 4.350 0.000 0.000 0.191 222 E C 2.190 178.818 176.600 0.047 0.000 0.985 222 E CA 1.785 58.205 56.400 0.034 0.000 0.801 222 E CB -0.157 29.553 29.700 0.017 0.000 0.750 222 E HN 0.629 nan 8.360 nan 0.000 0.452 223 T N 1.825 116.435 114.554 0.094 0.000 2.607 223 T HA -0.195 4.155 4.350 0.000 0.000 0.267 223 T C 1.885 176.616 174.700 0.052 0.000 1.049 223 T CA 1.631 63.789 62.100 0.097 0.000 1.162 223 T CB -0.319 68.682 68.868 0.223 0.000 0.863 223 T HN 0.178 nan 8.240 nan 0.000 0.424 224 L N 0.648 121.945 121.223 0.123 0.000 2.046 224 L HA -0.109 4.232 4.340 0.000 0.000 0.208 224 L C 3.100 179.983 176.870 0.021 0.000 1.077 224 L CA 1.303 56.221 54.840 0.130 0.000 0.747 224 L CB -0.840 41.425 42.059 0.343 0.000 0.896 224 L HN 0.277 nan 8.230 nan 0.000 0.432 225 A N 0.387 123.279 122.820 0.120 0.000 1.877 225 A HA -0.217 4.103 4.320 0.000 0.000 0.216 225 A C 2.379 179.915 177.584 -0.080 0.000 1.186 225 A CA 1.569 53.648 52.037 0.070 0.000 0.620 225 A CB -0.464 18.470 19.000 -0.109 0.000 0.822 225 A HN 0.318 nan 8.150 nan 0.000 0.443 226 R N -0.445 119.965 120.500 -0.150 0.000 2.081 226 R HA -0.079 4.261 4.340 0.000 0.000 0.235 226 R C 2.507 178.562 176.300 -0.409 0.000 1.131 226 R CA 1.282 57.172 56.100 -0.349 0.000 0.960 226 R CB -0.538 29.552 30.300 -0.349 0.000 0.856 226 R HN 0.513 nan 8.270 nan 0.000 0.436 227 A N 1.304 123.954 122.820 -0.283 0.000 1.883 227 A HA -0.181 4.139 4.320 0.000 0.000 0.217 227 A C 2.392 179.796 177.584 -0.300 0.000 1.186 227 A CA 1.913 53.788 52.037 -0.270 0.000 0.624 227 A CB -0.846 18.032 19.000 -0.203 0.000 0.822 227 A HN 0.422 nan 8.150 nan 0.000 0.444 228 A N -0.965 121.606 122.820 -0.415 0.000 1.930 228 A HA 0.012 4.333 4.320 0.000 0.000 0.217 228 A C 2.334 179.794 177.584 -0.206 0.000 1.175 228 A CA 1.748 53.479 52.037 -0.510 0.000 0.627 228 A CB -1.006 17.256 19.000 -1.230 0.000 0.815 228 A HN 0.858 nan 8.150 nan 0.000 0.443 229 V N -0.395 119.516 119.914 -0.005 0.000 2.548 229 V HA -0.063 4.058 4.120 0.000 0.000 0.249 229 V C 2.638 178.736 176.094 0.006 0.000 1.055 229 V CA 2.075 64.448 62.300 0.122 0.000 1.065 229 V CB -0.515 31.487 31.823 0.299 0.000 0.681 229 V HN 0.568 nan 8.190 nan 0.000 0.462 230 A N -0.684 122.067 122.820 -0.116 0.000 1.968 230 A HA -0.067 4.254 4.320 0.000 0.000 0.217 230 A C 2.286 179.836 177.584 -0.057 0.000 1.169 230 A CA 1.778 53.763 52.037 -0.087 0.000 0.638 230 A CB -0.524 18.357 19.000 -0.198 0.000 0.812 230 A HN 0.425 nan 8.150 nan 0.000 0.446 231 V N -0.720 119.138 119.914 -0.093 0.000 2.307 231 V HA 0.217 4.337 4.120 0.000 0.000 0.245 231 V C 1.349 177.414 176.094 -0.048 0.000 1.045 231 V CA 1.456 63.711 62.300 -0.074 0.000 1.024 231 V CB -1.245 30.514 31.823 -0.106 0.000 0.651 231 V HN 1.238 nan 8.190 nan 0.000 0.449 232 G N -0.030 108.738 108.800 -0.053 0.000 3.393 232 G HA2 0.241 4.201 3.960 0.000 0.000 0.676 232 G HA3 0.241 4.201 3.960 0.000 0.000 0.676 232 G C -0.987 173.882 174.900 -0.051 0.000 1.224 232 G CA -0.333 44.751 45.100 -0.027 0.000 1.109 232 G HN 1.117 nan 8.290 nan 0.000 0.519 233 V N 0.101 119.980 119.914 -0.059 0.000 3.007 233 V HA 0.954 5.074 4.120 0.000 0.000 0.311 233 V C 1.073 177.149 176.094 -0.029 0.000 1.120 233 V CA 0.012 62.257 62.300 -0.091 0.000 0.980 233 V CB 1.386 33.059 31.823 -0.249 0.000 1.033 233 V HN 2.281 nan 8.190 nan 0.000 0.429 234 A N 2.113 124.937 122.820 0.008 0.000 1.968 234 A HA 0.651 4.972 4.320 0.000 0.000 0.217 234 A C 1.271 178.954 177.584 0.165 0.000 1.169 234 A CA 1.440 53.539 52.037 0.104 0.000 0.638 234 A CB -0.638 18.458 19.000 0.159 0.000 0.812 234 A HN 2.145 nan 8.150 nan 0.000 0.446 235 G N -2.930 105.918 108.800 0.080 0.000 2.608 235 G HA2 0.514 4.475 3.960 0.000 0.000 0.291 235 G HA3 0.514 4.475 3.960 0.000 0.000 0.291 235 G C -1.462 173.374 174.900 -0.106 0.000 1.425 235 G CA -0.682 44.510 45.100 0.154 0.000 0.787 235 G HN 0.023 nan 8.290 nan 0.000 0.484 236 F N -0.339 119.749 119.950 0.231 0.000 2.522 236 F HA 0.698 5.225 4.527 0.000 0.000 0.324 236 F C -0.564 175.376 175.800 0.233 0.000 1.077 236 F CA -0.733 57.410 58.000 0.238 0.000 0.944 236 F CB 2.518 41.632 39.000 0.190 0.000 1.175 236 F HN 0.377 nan 8.300 nan 0.000 0.468 237 F N 4.928 125.029 119.950 0.252 0.000 2.445 237 F HA 0.695 5.222 4.527 0.000 0.000 0.348 237 F C -1.269 174.616 175.800 0.141 0.000 1.125 237 F CA -0.616 57.462 58.000 0.130 0.000 0.983 237 F CB 0.512 39.532 39.000 0.033 0.000 1.198 237 F HN 0.212 nan 8.300 nan 0.000 0.436 238 I N 5.769 126.303 120.570 -0.061 0.000 2.478 238 I HA 0.256 4.426 4.170 0.000 0.000 0.287 238 I C -0.781 175.234 176.117 -0.170 0.000 1.042 238 I CA -0.699 60.600 61.300 -0.002 0.000 1.067 238 I CB 2.051 40.068 38.000 0.028 0.000 1.233 238 I HN 0.520 nan 8.210 nan 0.000 0.431 239 E N 3.701 123.846 120.200 -0.090 0.000 2.283 239 E HA 0.451 4.801 4.350 0.000 0.000 0.278 239 E C -0.468 176.110 176.600 -0.038 0.000 1.027 239 E CA -0.129 56.215 56.400 -0.093 0.000 0.843 239 E CB 2.112 31.788 29.700 -0.041 0.000 1.062 239 E HN 0.476 nan 8.360 nan 0.000 0.401 240 T N 2.142 116.691 114.554 -0.009 0.000 2.894 240 T HA 0.296 4.646 4.350 0.000 0.000 0.309 240 T C -1.786 172.998 174.700 0.140 0.000 1.208 240 T CA -0.594 61.531 62.100 0.041 0.000 1.016 240 T CB 1.379 70.249 68.868 0.003 0.000 1.192 240 T HN 0.515 nan 8.240 nan 0.000 0.491 241 H N 1.874 120.961 119.070 0.027 0.000 3.068 241 H HA 0.255 4.811 4.556 0.000 0.000 0.342 241 H C 0.412 175.781 175.328 0.068 0.000 1.284 241 H CA -0.376 55.720 56.048 0.080 0.000 1.181 241 H CB 2.263 32.081 29.762 0.093 0.000 1.898 241 H HN 0.794 nan 8.280 nan 0.000 0.540 242 E N 1.657 121.824 120.200 -0.056 0.000 2.208 242 E HA -0.104 4.246 4.350 0.000 0.000 0.193 242 E C -0.313 176.392 176.600 0.175 0.000 0.988 242 E CA 1.053 57.474 56.400 0.033 0.000 0.828 242 E CB 0.401 30.077 29.700 -0.040 0.000 0.763 242 E HN 0.400 nan 8.360 nan 0.000 0.478 243 D N 0.351 121.020 120.400 0.448 0.000 2.714 243 D HA 0.228 4.868 4.640 0.000 0.000 0.264 243 D C -2.184 174.240 176.300 0.206 0.000 1.231 243 D CA -2.131 52.037 54.000 0.280 0.000 0.802 243 D CB 1.331 42.255 40.800 0.207 0.000 1.319 243 D HN -0.199 nan 8.370 nan 0.000 0.528 244 P HA -0.089 nan 4.420 nan 0.000 0.216 244 P C 0.933 178.172 177.300 -0.101 0.000 1.150 244 P CA 0.865 63.926 63.100 -0.066 0.000 0.837 244 P CB 0.466 32.163 31.700 -0.004 0.000 0.786 245 D N -0.679 119.700 120.400 -0.035 0.000 2.182 245 D HA -0.145 4.495 4.640 0.000 0.000 0.201 245 D C 1.054 177.326 176.300 -0.046 0.000 0.986 245 D CA 1.215 55.195 54.000 -0.033 0.000 0.847 245 D CB -0.958 39.837 40.800 -0.009 0.000 0.942 245 D HN 0.308 nan 8.370 nan 0.000 0.467 246 N N -0.449 118.226 118.700 -0.042 0.000 2.235 246 N HA 0.245 4.985 4.740 0.000 0.000 0.209 246 N C -0.234 175.220 175.510 -0.092 0.000 1.122 246 N CA -0.275 52.752 53.050 -0.038 0.000 0.845 246 N CB 0.725 39.220 38.487 0.013 0.000 1.004 246 N HN 0.025 nan 8.380 nan 0.000 0.499 247 A N 1.094 123.769 122.820 -0.241 0.000 2.351 247 A HA 0.293 4.613 4.320 0.000 0.000 0.257 247 A C -1.042 176.427 177.584 -0.191 0.000 1.087 247 A CA -1.040 50.748 52.037 -0.415 0.000 0.798 247 A CB 0.235 18.729 19.000 -0.843 0.000 1.033 247 A HN 0.071 nan 8.150 nan 0.000 0.488 248 P HA -0.002 nan 4.420 nan 0.000 0.221 248 P C 0.414 177.681 177.300 -0.055 0.000 1.150 248 P CA 1.361 64.422 63.100 -0.065 0.000 0.800 248 P CB 0.244 31.921 31.700 -0.037 0.000 0.787 249 S N -2.151 113.511 115.700 -0.062 0.000 2.541 249 S HA 0.486 4.956 4.470 0.000 0.000 0.271 249 S C -0.027 174.549 174.600 -0.040 0.000 1.133 249 S CA 0.615 58.794 58.200 -0.034 0.000 0.876 249 S CB 0.441 63.638 63.200 -0.004 0.000 1.105 249 S HN 0.189 nan 8.310 nan 0.000 0.470 250 D N 0.723 121.112 120.400 -0.018 0.000 3.059 250 D HA -0.168 4.472 4.640 0.000 0.000 0.220 250 D C 1.467 177.738 176.300 -0.049 0.000 1.169 250 D CA 2.105 56.099 54.000 -0.009 0.000 0.902 250 D CB -2.209 38.609 40.800 0.030 0.000 1.116 250 D HN 1.411 nan 8.370 nan 0.000 0.417 251 G N 0.244 108.998 108.800 -0.076 0.000 2.442 251 G HA2 0.045 4.006 3.960 0.000 0.000 0.219 251 G HA3 0.045 4.006 3.960 0.000 0.000 0.219 251 G C 0.072 174.934 174.900 -0.063 0.000 1.141 251 G CA 1.580 46.617 45.100 -0.105 0.000 0.763 251 G HN 0.632 nan 8.290 nan 0.000 0.554 252 P HA -0.042 nan 4.420 nan 0.000 0.221 252 P C 1.424 178.713 177.300 -0.019 0.000 1.145 252 P CA 0.881 63.969 63.100 -0.021 0.000 0.795 252 P CB 0.104 31.800 31.700 -0.007 0.000 0.775 253 N N -1.882 116.797 118.700 -0.035 0.000 2.388 253 N HA 0.098 4.838 4.740 0.000 0.000 0.176 253 N C 0.740 176.220 175.510 -0.050 0.000 1.062 253 N CA 0.400 53.421 53.050 -0.047 0.000 0.895 253 N CB -0.037 38.390 38.487 -0.100 0.000 1.018 253 N HN 0.250 nan 8.380 nan 0.000 0.456 254 M N 1.238 120.812 119.600 -0.043 0.000 2.250 254 M HA 0.183 4.663 4.480 0.000 0.000 0.344 254 M C -0.043 176.258 176.300 0.003 0.000 1.150 254 M CA -0.370 54.917 55.300 -0.022 0.000 1.147 254 M CB 1.844 34.444 32.600 0.000 0.000 1.498 254 M HN -0.320 nan 8.290 nan 0.000 0.461 255 V N 4.255 124.174 119.914 0.009 0.000 2.555 255 V HA 0.171 4.291 4.120 0.000 0.000 0.286 255 V C -2.112 174.001 176.094 0.031 0.000 1.044 255 V CA -1.520 60.788 62.300 0.013 0.000 1.026 255 V CB 0.478 32.303 31.823 0.003 0.000 0.981 255 V HN 0.646 nan 8.190 nan 0.000 0.480 256 P HA 0.074 nan 4.420 nan 0.000 0.267 256 P C 0.802 178.118 177.300 0.028 0.000 1.205 256 P CA -0.106 63.021 63.100 0.044 0.000 0.765 256 P CB 0.542 32.261 31.700 0.032 0.000 0.828 257 I N 3.961 124.550 120.570 0.031 0.000 2.315 257 I HA -0.265 3.906 4.170 0.000 0.000 0.251 257 I C 1.506 177.622 176.117 -0.001 0.000 1.125 257 I CA 1.840 63.144 61.300 0.006 0.000 1.392 257 I CB -0.603 37.390 38.000 -0.013 0.000 1.065 257 I HN 0.380 nan 8.210 nan 0.000 0.424 258 D N -0.638 119.765 120.400 0.004 0.000 2.312 258 D HA -0.176 4.464 4.640 0.000 0.000 0.211 258 D C 1.513 177.811 176.300 -0.003 0.000 0.964 258 D CA 0.736 54.736 54.000 -0.000 0.000 0.877 258 D CB -0.393 40.410 40.800 0.003 0.000 0.924 258 D HN 0.241 nan 8.370 nan 0.000 0.515 259 K N -0.282 120.117 120.400 -0.002 0.000 2.426 259 K HA 0.177 4.497 4.320 0.000 0.000 0.193 259 K C 1.893 178.486 176.600 -0.012 0.000 1.028 259 K CA -0.055 56.228 56.287 -0.007 0.000 1.047 259 K CB -0.111 32.385 32.500 -0.006 0.000 0.821 259 K HN 0.205 nan 8.250 nan 0.000 0.513 260 M N 0.724 120.317 119.600 -0.013 0.000 2.132 260 M HA -0.064 4.416 4.480 0.000 0.000 0.263 260 M C -0.802 175.485 176.300 -0.023 0.000 1.065 260 M CA 1.401 56.689 55.300 -0.020 0.000 1.122 260 M CB -1.791 30.797 32.600 -0.019 0.000 1.365 260 M HN -0.129 nan 8.290 nan 0.000 0.411 261 P HA -0.075 nan 4.420 nan 0.000 0.215 261 P C 1.314 178.602 177.300 -0.019 0.000 1.153 261 P CA 1.955 65.044 63.100 -0.017 0.000 0.853 261 P CB -0.232 31.460 31.700 -0.013 0.000 0.788 262 A N -0.576 122.233 122.820 -0.018 0.000 1.902 262 A HA -0.179 4.141 4.320 0.000 0.000 0.217 262 A C 2.143 179.715 177.584 -0.020 0.000 1.181 262 A CA 1.481 53.507 52.037 -0.017 0.000 0.623 262 A CB -1.681 17.310 19.000 -0.014 0.000 0.818 262 A HN 0.146 nan 8.150 nan 0.000 0.443 263 L N -0.072 121.135 121.223 -0.027 0.000 1.989 263 L HA -0.131 4.209 4.340 0.000 0.000 0.211 263 L C 2.296 179.132 176.870 -0.056 0.000 1.071 263 L CA 1.859 56.674 54.840 -0.041 0.000 0.749 263 L CB -0.702 41.324 42.059 -0.055 0.000 0.890 263 L HN 0.407 nan 8.230 nan 0.000 0.431 264 L N -0.761 120.429 121.223 -0.055 0.000 2.083 264 L HA -0.198 4.142 4.340 0.000 0.000 0.209 264 L C 2.517 179.371 176.870 -0.027 0.000 1.083 264 L CA 1.372 56.181 54.840 -0.052 0.000 0.752 264 L CB -0.645 41.394 42.059 -0.033 0.000 0.899 264 L HN 0.359 nan 8.230 nan 0.000 0.433 265 E N 0.260 120.446 120.200 -0.023 0.000 2.118 265 E HA -0.240 4.110 4.350 0.000 0.000 0.195 265 E C 2.182 178.765 176.600 -0.027 0.000 0.992 265 E CA 1.206 57.592 56.400 -0.023 0.000 0.804 265 E CB 0.014 29.698 29.700 -0.026 0.000 0.741 265 E HN 0.455 nan 8.360 nan 0.000 0.458 266 K N 0.544 120.934 120.400 -0.016 0.000 2.025 266 K HA -0.085 4.235 4.320 0.000 0.000 0.207 266 K C 2.251 178.902 176.600 0.085 0.000 1.049 266 K CA 0.865 57.153 56.287 0.001 0.000 0.933 266 K CB -0.124 32.412 32.500 0.059 0.000 0.714 266 K HN 0.084 nan 8.250 nan 0.000 0.438 267 L N 0.462 121.734 121.223 0.081 0.000 2.042 267 L HA -0.212 4.128 4.340 0.000 0.000 0.210 267 L C 2.490 179.444 176.870 0.141 0.000 1.076 267 L CA 0.892 55.801 54.840 0.115 0.000 0.749 267 L CB -0.414 41.576 42.059 -0.115 0.000 0.893 267 L HN 0.261 nan 8.230 nan 0.000 0.432 268 M N -0.537 119.101 119.600 0.063 0.000 2.229 268 M HA -0.109 4.372 4.480 0.000 0.000 0.264 268 M C 2.558 178.874 176.300 0.027 0.000 1.063 268 M CA 1.732 57.064 55.300 0.054 0.000 1.114 268 M CB -1.436 31.178 32.600 0.024 0.000 1.387 268 M HN 0.268 nan 8.290 nan 0.000 0.420 269 A N -0.174 122.623 122.820 -0.039 0.000 1.883 269 A HA -0.169 4.151 4.320 0.000 0.000 0.217 269 A C 2.017 179.523 177.584 -0.129 0.000 1.186 269 A CA 1.559 53.514 52.037 -0.136 0.000 0.624 269 A CB -1.008 17.826 19.000 -0.277 0.000 0.822 269 A HN 0.367 nan 8.150 nan 0.000 0.444 270 F N -0.033 119.922 119.950 0.008 0.000 2.186 270 F HA -0.102 4.426 4.527 0.000 0.000 0.299 270 F C 2.088 177.905 175.800 0.028 0.000 1.090 270 F CA 1.536 59.545 58.000 0.015 0.000 1.307 270 F CB -0.640 38.370 39.000 0.016 0.000 1.019 270 F HN 0.313 nan 8.300 nan 0.000 0.489 271 D N 0.163 120.700 120.400 0.229 0.000 2.149 271 D HA -0.213 4.427 4.640 0.000 0.000 0.198 271 D C 2.376 178.736 176.300 0.100 0.000 0.990 271 D CA 1.187 55.283 54.000 0.160 0.000 0.839 271 D CB -0.125 40.767 40.800 0.152 0.000 0.948 271 D HN 0.117 nan 8.370 nan 0.000 0.460 272 R N -0.022 120.521 120.500 0.072 0.000 2.091 272 R HA -0.140 4.200 4.340 0.000 0.000 0.238 272 R C 1.910 178.236 176.300 0.042 0.000 1.136 272 R CA 1.297 57.422 56.100 0.041 0.000 0.959 272 R CB -0.176 30.133 30.300 0.014 0.000 0.856 272 R HN 0.213 nan 8.270 nan 0.000 0.437 273 I N 0.993 121.596 120.570 0.055 0.000 2.233 273 I HA -0.098 4.072 4.170 0.000 0.000 0.243 273 I C 2.588 178.744 176.117 0.066 0.000 1.093 273 I CA 1.375 62.710 61.300 0.057 0.000 1.380 273 I CB -1.635 36.411 38.000 0.076 0.000 1.067 273 I HN 0.280 nan 8.210 nan 0.000 0.413 274 A N 0.530 123.404 122.820 0.089 0.000 1.978 274 A HA -0.171 4.149 4.320 0.000 0.000 0.220 274 A C 2.053 179.666 177.584 0.050 0.000 1.170 274 A CA 1.409 53.488 52.037 0.070 0.000 0.636 274 A CB -0.338 18.709 19.000 0.078 0.000 0.810 274 A HN 0.236 nan 8.150 nan 0.000 0.448 275 K N -0.411 120.020 120.400 0.051 0.000 2.444 275 K HA 0.291 4.612 4.320 0.000 0.000 0.193 275 K C 1.531 178.149 176.600 0.030 0.000 1.024 275 K CA 0.800 57.111 56.287 0.039 0.000 1.077 275 K CB -0.085 32.441 32.500 0.043 0.000 0.833 275 K HN 0.446 nan 8.250 nan 0.000 0.517 276 A N 0.491 123.328 122.820 0.029 0.000 2.195 276 A HA 0.189 4.509 4.320 0.000 0.000 0.210 276 A C 1.033 178.628 177.584 0.020 0.000 1.165 276 A CA 0.170 52.220 52.037 0.022 0.000 0.806 276 A CB 0.059 19.071 19.000 0.020 0.000 0.847 276 A HN 0.089 nan 8.150 nan 0.000 0.482 277 L N 0.000 121.236 121.223 0.022 0.000 2.949 277 L HA 0.000 4.340 4.340 0.000 0.000 0.249 277 L CA 0.000 54.851 54.840 0.018 0.000 0.813 277 L CB 0.000 42.071 42.059 0.020 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502