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 3ffk_1_B DATA FIRST_RESID 3 DATA SEQUENCE DETTALVCDN GSGLVKAGFA GDDAPRAVFP SIVGRPRHQG VMVGMXQKDS DATA SEQUENCE YVGDEAQSKR GILTLKYPIE HGIITNWDDM EKIWHHTFYN ELRVAPEEHP DATA SEQUENCE TLLTEAPLNP KANREKMTQI MFETFNVPAM YVAIQAVLSL YASGRTTGIV DATA SEQUENCE LDSGDGVTHN VPIYEGYALP HAIMRLDLAG RDLTDYLMKI LTERGYSFVT DATA SEQUENCE TAEREIVRDI KEKLCYVALD FENEMATAAS SSSLEKSYEL PDGQVITIGN DATA SEQUENCE ERFRCPETLF QPSFIGMESA GIHETTYNSI MKCDIDIRKD LYANNVMSGG DATA SEQUENCE TTMYPGIADR MQKEITALAP STMKIKIIAP PERKYSVWIG GSILASLSTF DATA SEQUENCE QQMWITKQEY DEAGPS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.286 176.300 -0.023 0.000 2.045 3 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 3 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 4 E N 1.300 121.489 120.200 -0.019 0.000 2.238 4 E HA 0.482 4.831 4.350 -0.000 0.000 0.267 4 E C 0.076 176.664 176.600 -0.020 0.000 0.887 4 E CA 0.025 56.412 56.400 -0.023 0.000 0.769 4 E CB 0.970 30.664 29.700 -0.011 0.000 1.187 4 E HN 0.594 nan 8.360 nan 0.000 0.416 5 T N 0.749 115.273 114.554 -0.049 0.000 2.872 5 T HA 0.051 4.401 4.350 -0.000 0.000 0.292 5 T C 0.330 175.048 174.700 0.031 0.000 1.036 5 T CA -0.029 62.030 62.100 -0.069 0.000 1.136 5 T CB -0.465 68.321 68.868 -0.137 0.000 1.052 5 T HN 0.531 nan 8.240 nan 0.000 0.512 6 T N 0.647 115.287 114.554 0.144 0.000 2.895 6 T HA 0.709 5.058 4.350 -0.000 0.000 0.283 6 T C 0.137 175.028 174.700 0.318 0.000 1.014 6 T CA -0.810 61.434 62.100 0.240 0.000 1.037 6 T CB 1.639 70.656 68.868 0.249 0.000 1.006 6 T HN 1.057 nan 8.240 nan 0.000 0.468 7 A N 2.641 125.612 122.820 0.253 0.000 2.304 7 A HA 0.719 5.039 4.320 -0.000 0.000 0.301 7 A C -0.144 177.567 177.584 0.212 0.000 1.132 7 A CA -0.887 51.283 52.037 0.222 0.000 0.819 7 A CB 0.168 19.377 19.000 0.349 0.000 1.094 7 A HN 0.879 nan 8.150 nan 0.000 0.492 8 L N 2.013 123.315 121.223 0.133 0.000 2.309 8 L HA 0.522 4.862 4.340 -0.000 0.000 0.282 8 L C -0.751 176.160 176.870 0.068 0.000 1.036 8 L CA -0.770 54.099 54.840 0.047 0.000 0.806 8 L CB 1.566 43.623 42.059 -0.002 0.000 1.220 8 L HN 0.384 nan 8.230 nan 0.000 0.429 9 V N 2.292 122.227 119.914 0.034 0.000 2.409 9 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 9 V C -0.567 175.626 176.094 0.165 0.000 1.020 9 V CA -0.513 61.756 62.300 -0.052 0.000 0.848 9 V CB 1.812 33.321 31.823 -0.522 0.000 0.990 9 V HN 0.911 nan 8.190 nan 0.000 0.430 10 C N 4.360 123.731 119.300 0.117 0.000 2.446 10 C HA 0.703 5.163 4.460 -0.000 0.000 0.329 10 C C -0.943 174.150 174.990 0.171 0.000 1.166 10 C CA -0.463 58.657 59.018 0.171 0.000 1.341 10 C CB 0.740 28.515 27.740 0.059 0.000 1.970 10 C HN 0.973 nan 8.230 nan 0.000 0.452 11 D N 4.722 125.256 120.400 0.224 0.000 2.446 11 D HA 0.311 4.951 4.640 -0.000 0.000 0.251 11 D C -0.444 175.910 176.300 0.091 0.000 1.137 11 D CA -0.041 54.065 54.000 0.176 0.000 0.890 11 D CB 0.455 41.417 40.800 0.271 0.000 1.071 11 D HN 0.679 nan 8.370 nan 0.000 0.528 12 N N 2.658 121.406 118.700 0.081 0.000 2.408 12 N HA 0.462 5.202 4.740 -0.000 0.000 0.257 12 N C 0.108 175.610 175.510 -0.012 0.000 1.064 12 N CA -0.364 52.691 53.050 0.009 0.000 0.952 12 N CB 1.868 40.381 38.487 0.044 0.000 1.093 12 N HN 0.392 nan 8.380 nan 0.000 0.490 13 G N 0.170 108.939 108.800 -0.053 0.000 2.537 13 G HA2 0.258 4.218 3.960 -0.000 0.000 0.308 13 G HA3 0.258 4.218 3.960 -0.000 0.000 0.308 13 G C 0.567 175.437 174.900 -0.051 0.000 1.237 13 G CA -0.536 44.543 45.100 -0.035 0.000 0.968 13 G HN 0.373 nan 8.290 nan 0.000 0.481 14 S N 0.108 115.791 115.700 -0.028 0.000 2.374 14 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 14 S C 2.261 176.887 174.600 0.043 0.000 1.037 14 S CA 1.828 60.017 58.200 -0.020 0.000 1.024 14 S CB -0.179 62.992 63.200 -0.049 0.000 0.861 14 S HN 0.864 nan 8.310 nan 0.000 0.456 15 G N -0.182 108.632 108.800 0.022 0.000 2.673 15 G HA2 0.460 4.420 3.960 -0.000 0.000 0.208 15 G HA3 0.460 4.420 3.960 -0.000 0.000 0.208 15 G C 0.221 175.122 174.900 0.002 0.000 1.128 15 G CA -0.111 45.029 45.100 0.067 0.000 0.805 15 G HN 0.353 nan 8.290 nan 0.000 0.526 16 L N 0.734 121.916 121.223 -0.069 0.000 2.445 16 L HA 0.474 4.814 4.340 -0.000 0.000 0.262 16 L C -1.082 175.637 176.870 -0.251 0.000 0.974 16 L CA -1.052 53.694 54.840 -0.156 0.000 0.822 16 L CB 2.969 44.976 42.059 -0.088 0.000 1.339 16 L HN -0.249 nan 8.230 nan 0.000 0.409 17 V N 2.073 121.671 119.914 -0.526 0.000 2.432 17 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 17 V C -0.230 175.617 176.094 -0.411 0.000 1.043 17 V CA -0.601 61.347 62.300 -0.588 0.000 0.925 17 V CB 1.311 32.434 31.823 -1.167 0.000 0.985 17 V HN 0.560 nan 8.190 nan 0.000 0.466 18 K N 3.993 124.294 120.400 -0.166 0.000 2.367 18 K HA 0.775 5.095 4.320 -0.000 0.000 0.263 18 K C -0.408 176.136 176.600 -0.093 0.000 1.000 18 K CA 0.099 56.301 56.287 -0.141 0.000 0.891 18 K CB 1.784 34.281 32.500 -0.005 0.000 1.117 18 K HN 0.865 nan 8.250 nan 0.000 0.443 19 A N 1.872 124.573 122.820 -0.199 0.000 2.393 19 A HA 0.932 5.252 4.320 -0.000 0.000 0.306 19 A C -0.295 177.193 177.584 -0.160 0.000 1.050 19 A CA -0.219 51.800 52.037 -0.031 0.000 0.724 19 A CB 1.574 20.585 19.000 0.018 0.000 1.248 19 A HN 0.700 nan 8.150 nan 0.000 0.424 20 G N -0.098 108.738 108.800 0.061 0.000 2.348 20 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 20 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 20 G C -1.635 173.236 174.900 -0.048 0.000 1.258 20 G CA -0.647 44.396 45.100 -0.095 0.000 0.868 20 G HN 0.585 nan 8.290 nan 0.000 0.488 21 F N 1.401 121.555 119.950 0.341 0.000 2.421 21 F HA 0.693 5.220 4.527 -0.000 0.000 0.337 21 F C 1.007 176.942 175.800 0.225 0.000 1.105 21 F CA -0.233 57.893 58.000 0.211 0.000 1.049 21 F CB 1.923 40.987 39.000 0.107 0.000 1.139 21 F HN 0.642 nan 8.300 nan 0.000 0.479 22 A N 1.709 124.681 122.820 0.253 0.000 2.511 22 A HA 0.434 4.754 4.320 -0.000 0.000 0.242 22 A C 1.224 178.887 177.584 0.131 0.000 1.069 22 A CA 0.667 52.751 52.037 0.078 0.000 0.763 22 A CB -0.682 18.353 19.000 0.058 0.000 1.001 22 A HN 1.625 nan 8.150 nan 0.000 0.498 23 G N 1.704 110.546 108.800 0.070 0.000 2.176 23 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.232 23 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.232 23 G C -0.203 174.781 174.900 0.140 0.000 0.986 23 G CA 0.256 45.407 45.100 0.086 0.000 0.643 23 G HN 0.819 nan 8.290 nan 0.000 0.522 24 D N 0.544 121.095 120.400 0.252 0.000 2.255 24 D HA 0.442 5.081 4.640 -0.000 0.000 0.249 24 D C 1.137 177.618 176.300 0.302 0.000 1.078 24 D CA -0.556 53.609 54.000 0.275 0.000 0.896 24 D CB 1.036 42.036 40.800 0.335 0.000 1.194 24 D HN -0.037 nan 8.370 nan 0.000 0.429 25 D N 0.698 121.205 120.400 0.178 0.000 2.339 25 D HA -0.188 4.452 4.640 -0.000 0.000 0.189 25 D C 0.157 176.575 176.300 0.197 0.000 1.022 25 D CA 1.877 55.967 54.000 0.150 0.000 0.884 25 D CB 0.224 41.065 40.800 0.069 0.000 0.916 25 D HN 0.511 nan 8.370 nan 0.000 0.453 26 A N -1.980 120.878 122.820 0.063 0.000 2.606 26 A HA 0.562 4.882 4.320 -0.000 0.000 0.293 26 A C -2.745 174.200 177.584 -1.066 0.000 1.082 26 A CA -1.160 50.663 52.037 -0.357 0.000 0.685 26 A CB 1.485 20.276 19.000 -0.349 0.000 1.284 26 A HN -0.129 nan 8.150 nan 0.000 0.408 27 P HA 0.182 nan 4.420 nan 0.000 0.271 27 P C 0.202 177.017 177.300 -0.808 0.000 1.216 27 P CA -0.043 61.982 63.100 -1.792 0.000 0.771 27 P CB 1.097 31.796 31.700 -1.669 0.000 0.864 28 R N 2.534 122.748 120.500 -0.477 0.000 2.115 28 R HA 0.100 4.439 4.340 -0.000 0.000 0.226 28 R C 0.422 176.610 176.300 -0.188 0.000 1.100 28 R CA 0.924 56.891 56.100 -0.223 0.000 0.980 28 R CB 0.018 30.297 30.300 -0.035 0.000 0.875 28 R HN 0.624 nan 8.270 nan 0.000 0.445 29 A N 0.323 123.025 122.820 -0.196 0.000 2.356 29 A HA 0.585 4.904 4.320 -0.000 0.000 0.310 29 A C -1.356 176.211 177.584 -0.029 0.000 1.075 29 A CA -0.595 51.408 52.037 -0.057 0.000 0.746 29 A CB 2.129 21.138 19.000 0.015 0.000 1.221 29 A HN 0.038 nan 8.150 nan 0.000 0.443 30 V N 3.522 123.469 119.914 0.054 0.000 2.462 30 V HA 0.593 4.713 4.120 -0.000 0.000 0.288 30 V C -1.047 175.135 176.094 0.148 0.000 1.020 30 V CA -0.282 62.029 62.300 0.018 0.000 0.857 30 V CB 0.316 32.129 31.823 -0.016 0.000 1.013 30 V HN 0.918 nan 8.190 nan 0.000 0.431 31 F N 3.795 123.738 119.950 -0.013 0.000 2.613 31 F HA 0.931 5.458 4.527 -0.000 0.000 0.310 31 F C -3.132 172.663 175.800 -0.007 0.000 1.085 31 F CA -3.251 54.750 58.000 0.002 0.000 0.945 31 F CB 1.632 40.650 39.000 0.029 0.000 1.298 31 F HN 0.199 nan 8.300 nan 0.000 0.455 32 P HA 0.027 nan 4.420 nan 0.000 0.265 32 P C -0.216 177.047 177.300 -0.062 0.000 1.193 32 P CA 0.128 63.230 63.100 0.003 0.000 0.765 32 P CB 0.976 32.694 31.700 0.029 0.000 0.823 33 S N 3.121 118.730 115.700 -0.152 0.000 3.983 33 S HA 0.280 4.750 4.470 -0.000 0.000 0.194 33 S C 0.252 174.696 174.600 -0.260 0.000 1.464 33 S CA -0.506 57.582 58.200 -0.187 0.000 1.021 33 S CB -1.736 61.373 63.200 -0.152 0.000 1.424 33 S HN 0.293 nan 8.310 nan 0.000 0.473 34 I N -1.016 119.401 120.570 -0.256 0.000 2.647 34 I HA 0.751 4.921 4.170 -0.000 0.000 0.295 34 I C -1.067 174.922 176.117 -0.213 0.000 1.078 34 I CA -1.157 59.907 61.300 -0.393 0.000 1.048 34 I CB 2.233 39.916 38.000 -0.528 0.000 1.239 34 I HN -0.171 nan 8.210 nan 0.000 0.421 35 V N 4.117 123.911 119.914 -0.200 0.000 2.448 35 V HA 0.799 4.919 4.120 -0.000 0.000 0.295 35 V C 0.483 176.516 176.094 -0.102 0.000 1.025 35 V CA -0.311 61.914 62.300 -0.124 0.000 0.859 35 V CB 1.472 33.233 31.823 -0.102 0.000 0.988 35 V HN 0.995 nan 8.190 nan 0.000 0.431 36 G N 4.041 112.808 108.800 -0.054 0.000 2.530 36 G HA2 0.757 4.717 3.960 -0.000 0.000 0.316 36 G HA3 0.757 4.717 3.960 -0.000 0.000 0.316 36 G C -0.871 174.016 174.900 -0.022 0.000 1.298 36 G CA -0.756 44.335 45.100 -0.015 0.000 0.948 36 G HN 0.615 nan 8.290 nan 0.000 0.486 37 R N 1.906 122.389 120.500 -0.029 0.000 2.832 37 R HA 0.570 4.910 4.340 -0.000 0.000 0.271 37 R C -2.553 173.749 176.300 0.003 0.000 0.996 37 R CA -1.881 54.182 56.100 -0.062 0.000 0.977 37 R CB 1.973 32.232 30.300 -0.069 0.000 1.168 37 R HN 0.331 nan 8.270 nan 0.000 0.482 38 P HA 0.037 nan 4.420 nan 0.000 0.271 38 P C -0.893 176.441 177.300 0.057 0.000 1.233 38 P CA -0.201 62.932 63.100 0.054 0.000 0.764 38 P CB 0.482 32.213 31.700 0.051 0.000 0.825 39 R N 2.437 122.977 120.500 0.067 0.000 2.640 39 R HA 0.203 4.543 4.340 -0.000 0.000 0.270 39 R C -0.133 176.243 176.300 0.127 0.000 1.024 39 R CA 0.034 56.180 56.100 0.077 0.000 1.085 39 R CB -0.197 30.135 30.300 0.053 0.000 0.963 39 R HN 0.550 nan 8.270 nan 0.000 0.426 40 H N 0.286 119.361 119.070 0.007 0.000 2.821 40 H HA 0.249 4.805 4.556 -0.000 0.000 0.373 40 H C -1.326 174.005 175.328 0.006 0.000 1.165 40 H CA -0.722 55.330 56.048 0.006 0.000 1.154 40 H CB 2.067 31.830 29.762 0.002 0.000 1.765 40 H HN 0.539 nan 8.280 nan 0.000 0.549 41 Q N 3.220 122.669 119.800 -0.585 0.000 2.401 41 Q HA 0.474 4.814 4.340 -0.000 0.000 0.260 41 Q C -0.169 175.542 176.000 -0.482 0.000 1.034 41 Q CA 0.198 55.771 55.803 -0.384 0.000 0.737 41 Q CB 1.464 30.092 28.738 -0.183 0.000 1.227 41 Q HN 1.132 nan 8.270 nan 0.000 0.488 42 G N 0.647 109.241 108.800 -0.342 0.000 2.384 42 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.200 42 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.200 42 G C -0.567 174.280 174.900 -0.088 0.000 1.205 42 G CA -0.534 44.457 45.100 -0.182 0.000 1.116 42 G HN 0.379 nan 8.290 nan 0.000 0.547 43 V N 1.722 121.627 119.914 -0.015 0.000 3.032 43 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 43 V C 1.250 177.435 176.094 0.151 0.000 1.097 43 V CA 0.646 62.976 62.300 0.051 0.000 1.191 43 V CB 0.688 32.535 31.823 0.040 0.000 0.964 43 V HN 0.671 nan 8.190 nan 0.000 0.494 44 M N 3.023 122.693 119.600 0.117 0.000 2.436 44 M HA 0.410 4.890 4.480 -0.000 0.000 0.331 44 M C 0.407 176.740 176.300 0.055 0.000 1.135 44 M CA -0.278 55.092 55.300 0.116 0.000 0.987 44 M CB 1.965 34.613 32.600 0.080 0.000 1.687 44 M HN 0.509 nan 8.290 nan 0.000 0.445 45 V N 1.359 121.282 119.914 0.016 0.000 3.058 45 V HA 0.436 4.556 4.120 -0.000 0.000 0.233 45 V C 0.614 176.695 176.094 -0.022 0.000 1.255 45 V CA 1.014 63.313 62.300 -0.002 0.000 1.267 45 V CB 1.172 32.992 31.823 -0.005 0.000 1.049 45 V HN 0.918 nan 8.190 nan 0.000 0.486 46 G N 0.110 108.882 108.800 -0.048 0.000 2.705 46 G HA2 0.523 4.483 3.960 -0.000 0.000 0.299 46 G HA3 0.523 4.483 3.960 -0.000 0.000 0.299 46 G C -0.273 174.604 174.900 -0.037 0.000 1.315 46 G CA -0.201 44.872 45.100 -0.045 0.000 1.045 46 G HN 0.413 nan 8.290 nan 0.000 0.517 50 K N -0.591 119.763 120.400 -0.076 0.000 2.768 50 K HA -0.188 4.132 4.320 -0.000 0.000 0.347 50 K C -1.209 175.317 176.600 -0.123 0.000 1.714 50 K CA 1.560 57.794 56.287 -0.088 0.000 0.617 50 K CB -1.799 30.652 32.500 -0.083 0.000 0.986 50 K HN 0.796 nan 8.250 nan 0.000 0.668 51 D N 1.004 121.300 120.400 -0.175 0.000 2.294 51 D HA 0.436 5.076 4.640 -0.000 0.000 0.250 51 D C -0.289 175.786 176.300 -0.375 0.000 1.058 51 D CA -0.540 53.301 54.000 -0.266 0.000 0.950 51 D CB 1.303 41.914 40.800 -0.315 0.000 1.158 51 D HN 0.526 nan 8.370 nan 0.000 0.453 52 S N -0.613 114.853 115.700 -0.390 0.000 2.621 52 S HA 0.666 5.136 4.470 -0.000 0.000 0.302 52 S C -1.260 173.024 174.600 -0.527 0.000 1.093 52 S CA -0.929 57.044 58.200 -0.378 0.000 1.017 52 S CB 0.649 63.739 63.200 -0.183 0.000 1.077 52 S HN 0.445 nan 8.310 nan 0.000 0.517 53 Y N -0.462 119.798 120.300 -0.068 0.000 2.462 53 Y HA 0.669 5.219 4.550 -0.000 0.000 0.346 53 Y C -0.362 175.446 175.900 -0.155 0.000 0.976 53 Y CA -1.236 56.807 58.100 -0.095 0.000 1.044 53 Y CB 1.853 40.268 38.460 -0.075 0.000 1.230 53 Y HN 0.572 nan 8.280 nan 0.000 0.455 54 V N 2.064 121.912 119.914 -0.109 0.000 2.628 54 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 54 V C 0.549 176.383 176.094 -0.432 0.000 1.045 54 V CA -0.112 62.000 62.300 -0.314 0.000 0.905 54 V CB 1.086 32.639 31.823 -0.450 0.000 0.997 54 V HN 1.092 nan 8.190 nan 0.000 0.436 55 G N 3.562 112.258 108.800 -0.173 0.000 2.536 55 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 55 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 55 G C 0.600 175.509 174.900 0.014 0.000 1.152 55 G CA 0.621 45.746 45.100 0.041 0.000 0.970 55 G HN 0.621 nan 8.290 nan 0.000 0.549 56 D N 0.670 121.090 120.400 0.034 0.000 2.224 56 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 56 D C 2.144 178.431 176.300 -0.022 0.000 0.965 56 D CA 1.164 55.181 54.000 0.029 0.000 0.852 56 D CB -0.086 40.746 40.800 0.055 0.000 0.947 56 D HN 0.579 nan 8.370 nan 0.000 0.494 57 E N 0.478 120.643 120.200 -0.058 0.000 2.150 57 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 57 E C 1.920 178.456 176.600 -0.107 0.000 0.985 57 E CA 0.583 56.927 56.400 -0.093 0.000 0.814 57 E CB 0.180 29.818 29.700 -0.104 0.000 0.752 57 E HN 0.128 nan 8.360 nan 0.000 0.466 58 A N 0.864 123.647 122.820 -0.063 0.000 1.898 58 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 58 A C 2.099 179.666 177.584 -0.028 0.000 1.181 58 A CA 0.941 52.963 52.037 -0.025 0.000 0.620 58 A CB -0.344 18.641 19.000 -0.024 0.000 0.819 58 A HN 0.180 nan 8.150 nan 0.000 0.442 59 Q N 0.102 119.888 119.800 -0.024 0.000 2.014 59 Q HA -0.172 4.168 4.340 -0.000 0.000 0.207 59 Q C 2.447 178.439 176.000 -0.014 0.000 0.993 59 Q CA 1.992 57.790 55.803 -0.008 0.000 0.850 59 Q CB -0.831 27.913 28.738 0.009 0.000 0.916 59 Q HN 0.594 nan 8.270 nan 0.000 0.417 60 S N 0.377 116.059 115.700 -0.029 0.000 2.420 60 S HA -0.117 4.353 4.470 -0.000 0.000 0.237 60 S C 1.462 176.028 174.600 -0.057 0.000 1.023 60 S CA 1.211 59.387 58.200 -0.041 0.000 0.991 60 S CB 0.020 63.187 63.200 -0.055 0.000 0.792 60 S HN 0.269 nan 8.310 nan 0.000 0.488 61 K N 0.134 120.490 120.400 -0.074 0.000 2.387 61 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 61 K C 1.775 178.362 176.600 -0.021 0.000 1.030 61 K CA -0.155 56.083 56.287 -0.081 0.000 1.099 61 K CB 0.384 32.767 32.500 -0.195 0.000 0.863 61 K HN 0.303 nan 8.250 nan 0.000 0.529 62 R N 0.648 121.145 120.500 -0.005 0.000 2.117 62 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 62 R C 1.842 178.156 176.300 0.023 0.000 1.143 62 R CA 2.041 58.151 56.100 0.016 0.000 0.968 62 R CB -1.038 29.273 30.300 0.018 0.000 0.863 62 R HN 0.097 nan 8.270 nan 0.000 0.444 63 G N 1.451 110.260 108.800 0.015 0.000 2.537 63 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 63 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 63 G C 1.274 176.187 174.900 0.022 0.000 1.111 63 G CA 1.057 46.167 45.100 0.016 0.000 0.748 63 G HN 0.669 nan 8.290 nan 0.000 0.564 64 I N -2.507 118.081 120.570 0.030 0.000 3.966 64 I HA 0.540 4.710 4.170 -0.000 0.000 0.324 64 I C -0.408 175.750 176.117 0.067 0.000 1.517 64 I CA -0.735 60.592 61.300 0.045 0.000 1.117 64 I CB 0.310 38.337 38.000 0.046 0.000 1.190 64 I HN -0.067 nan 8.210 nan 0.000 0.466 65 L N -1.072 120.189 121.223 0.063 0.000 2.469 65 L HA 0.823 5.162 4.340 -0.000 0.000 0.256 65 L C -0.444 176.455 176.870 0.048 0.000 1.006 65 L CA -0.894 53.988 54.840 0.070 0.000 0.832 65 L CB 1.775 43.902 42.059 0.114 0.000 1.421 65 L HN 0.096 nan 8.230 nan 0.000 0.410 66 T N -0.406 114.172 114.554 0.040 0.000 2.771 66 T HA 0.732 5.082 4.350 -0.000 0.000 0.281 66 T C -0.570 174.140 174.700 0.016 0.000 0.982 66 T CA -0.591 61.528 62.100 0.032 0.000 0.978 66 T CB 1.283 70.171 68.868 0.033 0.000 0.930 66 T HN 0.301 nan 8.240 nan 0.000 0.447 67 L N 3.208 124.441 121.223 0.016 0.000 2.275 67 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 67 L C 0.477 177.341 176.870 -0.010 0.000 1.046 67 L CA -0.262 54.557 54.840 -0.034 0.000 0.805 67 L CB 0.944 42.970 42.059 -0.055 0.000 1.193 67 L HN 0.710 nan 8.230 nan 0.000 0.426 68 K N 2.846 123.206 120.400 -0.065 0.000 2.156 68 K HA 0.502 4.822 4.320 -0.000 0.000 0.254 68 K C -1.415 175.126 176.600 -0.097 0.000 0.950 68 K CA -0.696 55.591 56.287 0.001 0.000 0.849 68 K CB 1.667 34.159 32.500 -0.014 0.000 1.100 68 K HN 0.246 nan 8.250 nan 0.000 0.434 69 Y N 1.808 122.058 120.300 -0.082 0.000 2.356 69 Y HA 0.202 4.752 4.550 -0.000 0.000 0.334 69 Y C -1.733 174.081 175.900 -0.145 0.000 0.958 69 Y CA -2.267 55.767 58.100 -0.109 0.000 1.196 69 Y CB 1.223 39.615 38.460 -0.114 0.000 1.137 69 Y HN 0.548 nan 8.280 nan 0.000 0.485 70 P HA -0.098 nan 4.420 nan 0.000 0.218 70 P C -0.200 176.973 177.300 -0.211 0.000 1.149 70 P CA 1.444 64.437 63.100 -0.179 0.000 0.817 70 P CB 0.497 32.043 31.700 -0.256 0.000 0.785 71 I N 0.183 120.663 120.570 -0.151 0.000 2.321 71 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 71 I C 0.277 176.325 176.117 -0.116 0.000 0.998 71 I CA -0.461 60.750 61.300 -0.148 0.000 1.227 71 I CB 1.226 39.149 38.000 -0.128 0.000 1.368 71 I HN -0.202 nan 8.210 nan 0.000 0.466 72 E N 4.983 125.101 120.200 -0.137 0.000 2.145 72 E HA 0.340 4.690 4.350 -0.000 0.000 0.270 72 E C -0.674 175.848 176.600 -0.130 0.000 0.906 72 E CA -0.749 55.523 56.400 -0.214 0.000 0.761 72 E CB 0.865 30.452 29.700 -0.190 0.000 1.116 72 E HN 0.580 nan 8.360 nan 0.000 0.408 73 H N 1.816 120.858 119.070 -0.047 0.000 2.690 73 H HA -0.241 4.314 4.556 -0.000 0.000 0.309 73 H C 1.028 176.364 175.328 0.013 0.000 1.138 73 H CA 0.656 56.685 56.048 -0.030 0.000 1.142 73 H CB -1.291 28.448 29.762 -0.039 0.000 1.410 73 H HN 1.028 nan 8.280 nan 0.000 0.409 74 G N -1.004 107.837 108.800 0.069 0.000 2.179 74 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 74 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 74 G C 0.127 175.057 174.900 0.049 0.000 0.977 74 G CA 0.245 45.388 45.100 0.072 0.000 0.641 74 G HN 0.452 nan 8.290 nan 0.000 0.533 75 I N 0.960 121.547 120.570 0.028 0.000 2.441 75 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 75 I C 0.840 176.896 176.117 -0.102 0.000 0.994 75 I CA -1.581 59.721 61.300 0.003 0.000 1.144 75 I CB 1.504 39.529 38.000 0.041 0.000 1.314 75 I HN -0.047 nan 8.210 nan 0.000 0.445 76 I N 4.938 125.398 120.570 -0.184 0.000 2.517 76 I HA -0.015 4.154 4.170 -0.000 0.000 0.285 76 I C 1.461 177.256 176.117 -0.536 0.000 1.106 76 I CA 0.449 61.467 61.300 -0.469 0.000 1.402 76 I CB 0.807 38.341 38.000 -0.777 0.000 1.399 76 I HN 0.781 nan 8.210 nan 0.000 0.535 77 T N 0.998 115.278 114.554 -0.457 0.000 2.975 77 T HA 0.130 4.479 4.350 -0.000 0.000 0.257 77 T C 0.621 175.105 174.700 -0.359 0.000 1.003 77 T CA -0.202 61.705 62.100 -0.322 0.000 0.932 77 T CB 0.131 68.921 68.868 -0.131 0.000 1.087 77 T HN 0.421 nan 8.240 nan 0.000 0.512 78 N N 0.150 118.584 118.700 -0.443 0.000 2.696 78 N HA 0.279 5.019 4.740 -0.000 0.000 0.246 78 N C -0.402 174.938 175.510 -0.284 0.000 1.057 78 N CA -0.637 52.255 53.050 -0.263 0.000 0.867 78 N CB 0.584 38.982 38.487 -0.148 0.000 1.141 78 N HN 0.368 nan 8.380 nan 0.000 0.517 79 W N 1.558 122.868 121.300 0.016 0.000 2.381 79 W HA -0.052 4.608 4.660 -0.000 0.000 0.301 79 W C 1.682 178.227 176.519 0.044 0.000 1.205 79 W CA 0.220 57.592 57.345 0.044 0.000 1.285 79 W CB 0.158 29.672 29.460 0.089 0.000 1.133 79 W HN 0.405 nan 8.180 nan 0.000 0.521 80 D N 0.453 120.992 120.400 0.232 0.000 2.127 80 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 80 D C 1.496 177.841 176.300 0.075 0.000 1.000 80 D CA 1.877 55.959 54.000 0.136 0.000 0.839 80 D CB -0.623 40.228 40.800 0.084 0.000 0.955 80 D HN 0.103 nan 8.370 nan 0.000 0.446 81 D N -0.646 119.758 120.400 0.005 0.000 2.234 81 D HA -0.065 4.574 4.640 -0.000 0.000 0.205 81 D C 1.939 178.177 176.300 -0.103 0.000 0.962 81 D CA 0.251 54.223 54.000 -0.048 0.000 0.855 81 D CB -0.203 40.551 40.800 -0.076 0.000 0.951 81 D HN 0.100 nan 8.370 nan 0.000 0.500 82 M N 0.778 120.270 119.600 -0.179 0.000 2.213 82 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 82 M C 1.768 177.904 176.300 -0.273 0.000 1.062 82 M CA 1.354 56.399 55.300 -0.424 0.000 1.105 82 M CB -0.083 32.148 32.600 -0.614 0.000 1.385 82 M HN -0.117 nan 8.290 nan 0.000 0.417 83 E N 0.076 120.367 120.200 0.151 0.000 2.038 83 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 83 E C 1.687 178.575 176.600 0.480 0.000 1.000 83 E CA 1.974 58.668 56.400 0.490 0.000 0.803 83 E CB -0.077 29.841 29.700 0.364 0.000 0.750 83 E HN 0.652 nan 8.360 nan 0.000 0.448 84 K N 0.092 120.640 120.400 0.246 0.000 2.366 84 K HA -0.025 4.295 4.320 -0.000 0.000 0.198 84 K C 1.978 178.725 176.600 0.245 0.000 1.044 84 K CA 0.727 57.164 56.287 0.249 0.000 0.973 84 K CB 0.048 32.602 32.500 0.089 0.000 0.767 84 K HN 0.190 nan 8.250 nan 0.000 0.475 85 I N 0.332 120.959 120.570 0.094 0.000 2.315 85 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 85 I C 1.910 178.118 176.117 0.153 0.000 1.117 85 I CA 1.231 62.571 61.300 0.066 0.000 1.404 85 I CB -0.364 37.535 38.000 -0.168 0.000 1.071 85 I HN 0.314 nan 8.210 nan 0.000 0.419 86 W N 0.677 122.055 121.300 0.129 0.000 2.409 86 W HA -0.166 4.494 4.660 -0.000 0.000 0.299 86 W C 2.630 179.070 176.519 -0.132 0.000 1.203 86 W CA 1.246 58.485 57.345 -0.177 0.000 1.298 86 W CB -1.366 27.962 29.460 -0.219 0.000 1.127 86 W HN 0.321 nan 8.180 nan 0.000 0.528 87 H N -1.057 118.350 119.070 0.562 0.000 2.319 87 H HA -0.273 4.283 4.556 -0.000 0.000 0.297 87 H C 2.279 177.905 175.328 0.496 0.000 1.097 87 H CA 2.756 59.236 56.048 0.720 0.000 1.285 87 H CB -0.436 29.707 29.762 0.635 0.000 1.368 87 H HN 0.103 nan 8.280 nan 0.000 0.495 88 H N -0.801 118.483 119.070 0.355 0.000 2.389 88 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 88 H C 2.068 177.377 175.328 -0.032 0.000 1.081 88 H CA 2.054 58.194 56.048 0.153 0.000 1.345 88 H CB -0.258 29.540 29.762 0.059 0.000 1.393 88 H HN 0.358 nan 8.280 nan 0.000 0.520 89 T N 0.047 114.575 114.554 -0.043 0.000 2.652 89 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 89 T C 1.825 176.369 174.700 -0.259 0.000 1.039 89 T CA 1.812 63.811 62.100 -0.169 0.000 1.153 89 T CB -0.603 68.165 68.868 -0.166 0.000 0.863 89 T HN 0.294 nan 8.240 nan 0.000 0.428 90 F N -0.374 119.444 119.950 -0.219 0.000 2.113 90 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 90 F C 2.170 177.653 175.800 -0.528 0.000 1.103 90 F CA 0.923 58.642 58.000 -0.467 0.000 1.248 90 F CB -0.273 38.290 39.000 -0.730 0.000 0.999 90 F HN 0.180 nan 8.300 nan 0.000 0.475 91 Y N -1.574 118.713 120.300 -0.022 0.000 2.503 91 Y HA -0.008 4.542 4.550 -0.000 0.000 0.278 91 Y C 2.119 177.955 175.900 -0.107 0.000 1.111 91 Y CA 0.461 58.511 58.100 -0.085 0.000 1.270 91 Y CB -0.235 38.102 38.460 -0.205 0.000 1.063 91 Y HN 0.059 nan 8.280 nan 0.000 0.548 92 N N -0.265 118.375 118.700 -0.100 0.000 2.591 92 N HA -0.080 4.660 4.740 -0.000 0.000 0.200 92 N C 1.432 176.773 175.510 -0.281 0.000 1.040 92 N CA 0.603 53.516 53.050 -0.227 0.000 0.911 92 N CB 0.403 38.624 38.487 -0.443 0.000 1.259 92 N HN 0.212 nan 8.380 nan 0.000 0.438 93 E N 0.929 120.885 120.200 -0.406 0.000 2.086 93 E HA 0.034 4.384 4.350 -0.000 0.000 0.190 93 E C 2.000 178.503 176.600 -0.162 0.000 0.975 93 E CA 0.485 56.695 56.400 -0.317 0.000 0.813 93 E CB 0.275 29.736 29.700 -0.398 0.000 0.768 93 E HN 0.404 nan 8.360 nan 0.000 0.457 94 L N -0.312 120.817 121.223 -0.156 0.000 2.354 94 L HA 0.167 4.507 4.340 -0.000 0.000 0.212 94 L C 0.980 177.855 176.870 0.008 0.000 1.091 94 L CA -0.039 54.734 54.840 -0.112 0.000 0.828 94 L CB -0.012 41.890 42.059 -0.261 0.000 0.973 94 L HN 0.084 nan 8.230 nan 0.000 0.461 95 R N 1.274 121.750 120.500 -0.039 0.000 3.079 95 R HA -0.144 4.196 4.340 -0.000 0.000 0.254 95 R C -1.029 175.288 176.300 0.029 0.000 0.900 95 R CA 0.394 56.495 56.100 0.002 0.000 0.641 95 R CB -1.089 29.224 30.300 0.022 0.000 1.307 95 R HN 0.285 nan 8.270 nan 0.000 0.477 96 V N -1.974 117.919 119.914 -0.034 0.000 3.160 96 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 96 V C -0.193 175.842 176.094 -0.099 0.000 1.181 96 V CA -0.485 61.807 62.300 -0.014 0.000 1.047 96 V CB 2.207 33.989 31.823 -0.068 0.000 1.068 96 V HN 0.347 nan 8.190 nan 0.000 0.441 97 A N 2.126 124.956 122.820 0.017 0.000 2.310 97 A HA 0.730 5.050 4.320 -0.000 0.000 0.300 97 A C -1.553 175.981 177.584 -0.084 0.000 1.269 97 A CA -1.429 50.587 52.037 -0.034 0.000 0.909 97 A CB 0.278 19.302 19.000 0.040 0.000 1.144 97 A HN 0.803 nan 8.150 nan 0.000 0.540 98 P HA -0.195 nan 4.420 nan 0.000 0.220 98 P C 1.255 178.379 177.300 -0.293 0.000 1.148 98 P CA 1.266 64.004 63.100 -0.603 0.000 0.803 98 P CB 0.196 31.192 31.700 -1.174 0.000 0.782 99 E N 0.782 120.889 120.200 -0.154 0.000 2.401 99 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 99 E C 0.844 177.374 176.600 -0.117 0.000 1.023 99 E CA 1.143 57.487 56.400 -0.093 0.000 0.859 99 E CB -0.641 29.041 29.700 -0.029 0.000 0.780 99 E HN 0.405 nan 8.360 nan 0.000 0.523 100 E N -0.036 120.072 120.200 -0.152 0.000 2.498 100 E HA 0.122 4.472 4.350 -0.000 0.000 0.203 100 E C -0.233 176.056 176.600 -0.518 0.000 1.013 100 E CA -0.050 56.163 56.400 -0.313 0.000 0.927 100 E CB 0.376 29.848 29.700 -0.380 0.000 1.012 100 E HN 0.319 nan 8.360 nan 0.000 0.482 101 H N 0.539 119.507 119.070 -0.170 0.000 2.744 101 H HA 0.269 4.825 4.556 -0.000 0.000 0.339 101 H C -2.623 172.549 175.328 -0.260 0.000 1.004 101 H CA -2.365 53.581 56.048 -0.170 0.000 1.257 101 H CB 1.630 31.337 29.762 -0.092 0.000 1.552 101 H HN -0.109 nan 8.280 nan 0.000 0.522 102 P HA -0.019 nan 4.420 nan 0.000 0.265 102 P C -0.374 176.768 177.300 -0.263 0.000 1.187 102 P CA 0.488 63.242 63.100 -0.578 0.000 0.766 102 P CB 0.611 31.475 31.700 -1.393 0.000 0.820 103 T N 3.573 118.059 114.554 -0.113 0.000 2.841 103 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 103 T C -0.451 174.409 174.700 0.266 0.000 0.991 103 T CA -0.538 61.607 62.100 0.076 0.000 0.966 103 T CB 0.624 69.495 68.868 0.005 0.000 0.962 103 T HN 0.232 nan 8.240 nan 0.000 0.438 104 L N 4.782 126.190 121.223 0.308 0.000 2.289 104 L HA 0.661 5.001 4.340 -0.000 0.000 0.285 104 L C -1.218 175.737 176.870 0.141 0.000 1.049 104 L CA -0.730 54.292 54.840 0.304 0.000 0.804 104 L CB 0.458 42.662 42.059 0.241 0.000 1.195 104 L HN 0.551 nan 8.230 nan 0.000 0.428 105 L N 3.682 124.983 121.223 0.130 0.000 2.342 105 L HA 0.591 4.931 4.340 -0.000 0.000 0.271 105 L C 0.061 176.984 176.870 0.089 0.000 1.008 105 L CA -0.701 54.191 54.840 0.087 0.000 0.818 105 L CB 2.306 44.393 42.059 0.047 0.000 1.296 105 L HN 0.611 nan 8.230 nan 0.000 0.427 106 T N -1.269 113.338 114.554 0.089 0.000 2.945 106 T HA 0.632 4.982 4.350 -0.000 0.000 0.286 106 T C -0.625 174.120 174.700 0.075 0.000 1.025 106 T CA -0.711 61.428 62.100 0.065 0.000 1.039 106 T CB 1.961 70.859 68.868 0.048 0.000 1.068 106 T HN 0.728 nan 8.240 nan 0.000 0.497 107 E N 0.995 121.220 120.200 0.042 0.000 2.343 107 E HA 0.655 5.004 4.350 -0.000 0.000 0.270 107 E C -0.540 176.055 176.600 -0.009 0.000 0.895 107 E CA -1.596 54.828 56.400 0.041 0.000 0.767 107 E CB 1.742 31.472 29.700 0.050 0.000 1.248 107 E HN 0.872 nan 8.360 nan 0.000 0.440 108 A N 2.951 125.765 122.820 -0.010 0.000 2.520 108 A HA 0.274 4.594 4.320 -0.000 0.000 0.235 108 A C -1.986 175.514 177.584 -0.139 0.000 1.065 108 A CA -0.851 51.138 52.037 -0.081 0.000 0.764 108 A CB -0.589 18.410 19.000 -0.002 0.000 1.002 108 A HN 0.554 nan 8.150 nan 0.000 0.502 109 P HA 0.209 nan 4.420 nan 0.000 0.269 109 P C 0.334 177.564 177.300 -0.117 0.000 1.209 109 P CA 0.157 63.114 63.100 -0.239 0.000 0.776 109 P CB 0.351 31.836 31.700 -0.358 0.000 0.876 110 L N -2.558 118.642 121.223 -0.039 0.000 4.429 110 L HA -0.280 4.060 4.340 -0.000 0.000 0.422 110 L C 0.642 177.536 176.870 0.039 0.000 1.149 110 L CA 0.163 55.013 54.840 0.016 0.000 0.972 110 L CB -2.381 39.707 42.059 0.048 0.000 2.059 110 L HN 0.468 nan 8.230 nan 0.000 0.870 111 N N 2.600 121.319 118.700 0.032 0.000 2.365 111 N HA 0.115 4.855 4.740 -0.000 0.000 0.265 111 N C -1.773 173.782 175.510 0.076 0.000 1.288 111 N CA -0.703 52.385 53.050 0.063 0.000 0.869 111 N CB 0.555 39.081 38.487 0.064 0.000 1.071 111 N HN 0.110 nan 8.380 nan 0.000 0.480 112 P HA -0.016 nan 4.420 nan 0.000 0.267 112 P C 0.459 177.817 177.300 0.097 0.000 1.200 112 P CA -0.085 63.071 63.100 0.092 0.000 0.772 112 P CB 0.749 32.512 31.700 0.106 0.000 0.855 113 K N 2.451 122.897 120.400 0.076 0.000 2.089 113 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 113 K C 1.931 178.580 176.600 0.082 0.000 1.048 113 K CA 2.057 58.386 56.287 0.070 0.000 0.926 113 K CB -0.662 31.870 32.500 0.054 0.000 0.714 113 K HN 0.498 nan 8.250 nan 0.000 0.448 114 A N 0.779 123.651 122.820 0.086 0.000 1.972 114 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 114 A C 1.790 179.441 177.584 0.111 0.000 1.169 114 A CA 1.992 54.077 52.037 0.080 0.000 0.635 114 A CB -0.688 18.358 19.000 0.076 0.000 0.810 114 A HN 0.430 nan 8.150 nan 0.000 0.446 115 N N -0.742 118.077 118.700 0.199 0.000 2.084 115 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 115 N C 1.893 177.583 175.510 0.300 0.000 1.030 115 N CA 1.555 54.819 53.050 0.357 0.000 0.849 115 N CB -0.267 38.428 38.487 0.348 0.000 1.012 115 N HN 0.545 nan 8.380 nan 0.000 0.423 116 R N 0.917 121.532 120.500 0.192 0.000 2.096 116 R HA -0.048 4.291 4.340 -0.000 0.000 0.235 116 R C 1.587 177.956 176.300 0.114 0.000 1.127 116 R CA 1.293 57.481 56.100 0.147 0.000 0.968 116 R CB 0.034 30.390 30.300 0.093 0.000 0.861 116 R HN 0.369 nan 8.270 nan 0.000 0.440 117 E N -0.067 120.189 120.200 0.093 0.000 2.072 117 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 117 E C 1.935 178.558 176.600 0.039 0.000 0.985 117 E CA 0.791 57.241 56.400 0.083 0.000 0.801 117 E CB 0.092 29.836 29.700 0.073 0.000 0.750 117 E HN 0.169 nan 8.360 nan 0.000 0.452 118 K N 0.673 121.032 120.400 -0.068 0.000 2.026 118 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 118 K C 2.192 178.731 176.600 -0.101 0.000 1.048 118 K CA 0.958 57.086 56.287 -0.265 0.000 0.929 118 K CB -0.274 31.695 32.500 -0.886 0.000 0.713 118 K HN 0.161 nan 8.250 nan 0.000 0.439 119 M N 0.597 120.257 119.600 0.100 0.000 2.088 119 M HA -0.230 4.250 4.480 -0.000 0.000 0.256 119 M C 1.910 178.194 176.300 -0.026 0.000 1.071 119 M CA 2.066 57.498 55.300 0.220 0.000 1.097 119 M CB -0.300 32.480 32.600 0.299 0.000 1.315 119 M HN 0.114 nan 8.290 nan 0.000 0.406 120 T N -0.090 114.452 114.554 -0.021 0.000 2.684 120 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 120 T C 1.625 176.240 174.700 -0.142 0.000 1.036 120 T CA 1.738 63.781 62.100 -0.095 0.000 1.148 120 T CB -0.386 68.516 68.868 0.057 0.000 0.863 120 T HN 0.532 nan 8.240 nan 0.000 0.436 121 Q N 0.353 120.143 119.800 -0.016 0.000 2.045 121 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 121 Q C 2.365 178.369 176.000 0.008 0.000 0.991 121 Q CA 1.634 57.463 55.803 0.044 0.000 0.851 121 Q CB -0.341 28.459 28.738 0.104 0.000 0.911 121 Q HN 0.529 nan 8.270 nan 0.000 0.418 122 I N 0.303 120.886 120.570 0.023 0.000 2.208 122 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 122 I C 2.493 178.671 176.117 0.102 0.000 1.097 122 I CA 0.872 62.228 61.300 0.094 0.000 1.363 122 I CB -0.251 37.912 38.000 0.270 0.000 1.051 122 I HN 0.351 nan 8.210 nan 0.000 0.413 123 M N -0.268 119.295 119.600 -0.061 0.000 2.065 123 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 123 M C 2.414 178.594 176.300 -0.201 0.000 1.069 123 M CA 2.110 57.313 55.300 -0.161 0.000 1.110 123 M CB -1.179 31.122 32.600 -0.498 0.000 1.328 123 M HN 0.135 nan 8.290 nan 0.000 0.405 124 F N 0.395 120.245 119.950 -0.167 0.000 2.128 124 F HA -0.098 4.428 4.527 -0.000 0.000 0.295 124 F C 2.419 178.182 175.800 -0.062 0.000 1.100 124 F CA 1.194 59.083 58.000 -0.184 0.000 1.260 124 F CB -0.663 38.049 39.000 -0.480 0.000 1.009 124 F HN 0.277 nan 8.300 nan 0.000 0.476 125 E N -1.138 119.146 120.200 0.140 0.000 2.276 125 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 125 E C 2.043 178.667 176.600 0.040 0.000 0.983 125 E CA 1.340 57.811 56.400 0.120 0.000 0.861 125 E CB -0.018 29.771 29.700 0.147 0.000 0.817 125 E HN 0.412 nan 8.360 nan 0.000 0.485 126 T N -2.363 112.175 114.554 -0.027 0.000 3.018 126 T HA 0.086 4.435 4.350 -0.000 0.000 0.246 126 T C 1.386 175.931 174.700 -0.259 0.000 1.026 126 T CA 0.007 62.000 62.100 -0.179 0.000 1.081 126 T CB -0.179 68.514 68.868 -0.291 0.000 0.970 126 T HN 0.025 nan 8.240 nan 0.000 0.475 127 F N 1.599 121.593 119.950 0.073 0.000 2.714 127 F HA 0.442 4.969 4.527 -0.000 0.000 0.294 127 F C 1.425 177.186 175.800 -0.065 0.000 1.120 127 F CA -0.108 57.906 58.000 0.023 0.000 1.398 127 F CB -0.061 38.926 39.000 -0.022 0.000 1.120 127 F HN 0.202 nan 8.300 nan 0.000 0.589 128 N N 1.359 120.129 118.700 0.117 0.000 2.741 128 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 128 N C -0.172 175.355 175.510 0.028 0.000 1.115 128 N CA 0.093 53.195 53.050 0.087 0.000 0.724 128 N CB -0.890 37.642 38.487 0.074 0.000 1.090 128 N HN 0.125 nan 8.380 nan 0.000 0.558 129 V N -1.707 118.173 119.914 -0.057 0.000 2.901 129 V HA 0.131 4.251 4.120 -0.000 0.000 0.307 129 V C -0.709 175.377 176.094 -0.013 0.000 1.084 129 V CA -0.409 61.802 62.300 -0.147 0.000 1.184 129 V CB 0.670 32.309 31.823 -0.305 0.000 0.941 129 V HN 0.052 nan 8.190 nan 0.000 0.493 130 P HA 0.204 nan 4.420 nan 0.000 0.220 130 P C 0.324 177.669 177.300 0.074 0.000 1.152 130 P CA 1.711 64.805 63.100 -0.009 0.000 0.812 130 P CB 0.318 31.950 31.700 -0.115 0.000 0.792 131 A N -0.768 122.034 122.820 -0.030 0.000 2.612 131 A HA 0.788 5.108 4.320 -0.000 0.000 0.293 131 A C -0.982 176.577 177.584 -0.041 0.000 1.075 131 A CA -0.639 51.432 52.037 0.057 0.000 0.680 131 A CB 1.097 20.000 19.000 -0.161 0.000 1.279 131 A HN 0.097 nan 8.150 nan 0.000 0.411 132 M N -0.356 119.365 119.600 0.202 0.000 2.773 132 M HA 0.855 5.335 4.480 -0.000 0.000 0.270 132 M C -1.511 175.090 176.300 0.502 0.000 1.238 132 M CA -0.602 54.837 55.300 0.232 0.000 0.832 132 M CB 1.867 34.359 32.600 -0.181 0.000 1.672 132 M HN 1.011 nan 8.290 nan 0.000 0.480 133 Y N 0.101 120.592 120.300 0.318 0.000 2.552 133 Y HA 0.744 5.294 4.550 -0.000 0.000 0.337 133 Y C -2.072 173.932 175.900 0.173 0.000 1.094 133 Y CA -0.831 57.415 58.100 0.244 0.000 1.028 133 Y CB 2.157 40.784 38.460 0.278 0.000 1.321 133 Y HN 0.692 nan 8.280 nan 0.000 0.456 134 V N 4.539 124.249 119.914 -0.340 0.000 2.417 134 V HA 0.884 5.004 4.120 -0.000 0.000 0.291 134 V C -0.360 175.625 176.094 -0.183 0.000 1.024 134 V CA -0.443 61.760 62.300 -0.162 0.000 0.861 134 V CB 1.015 32.766 31.823 -0.120 0.000 0.985 134 V HN 0.867 nan 8.190 nan 0.000 0.436 135 A N 5.061 127.905 122.820 0.039 0.000 2.365 135 A HA 0.848 5.168 4.320 -0.000 0.000 0.318 135 A C -0.499 177.093 177.584 0.013 0.000 1.091 135 A CA -0.750 51.337 52.037 0.083 0.000 0.763 135 A CB 0.853 19.948 19.000 0.159 0.000 1.248 135 A HN 0.803 nan 8.150 nan 0.000 0.442 136 I N 2.512 123.073 120.570 -0.015 0.000 2.598 136 I HA -0.061 4.109 4.170 -0.000 0.000 0.284 136 I C 1.559 177.628 176.117 -0.081 0.000 1.140 136 I CA 0.145 61.411 61.300 -0.056 0.000 1.420 136 I CB 0.760 38.716 38.000 -0.074 0.000 1.387 136 I HN 0.920 nan 8.210 nan 0.000 0.553 137 Q N 4.820 124.578 119.800 -0.071 0.000 2.012 137 Q HA -0.311 4.029 4.340 -0.000 0.000 0.211 137 Q C 2.278 178.221 176.000 -0.096 0.000 1.009 137 Q CA 2.636 58.401 55.803 -0.063 0.000 0.866 137 Q CB -0.238 28.471 28.738 -0.048 0.000 0.945 137 Q HN 0.919 nan 8.270 nan 0.000 0.414 138 A N 0.009 122.756 122.820 -0.121 0.000 1.908 138 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 138 A C 2.352 179.822 177.584 -0.190 0.000 1.181 138 A CA 1.646 53.608 52.037 -0.125 0.000 0.627 138 A CB -0.824 18.105 19.000 -0.118 0.000 0.818 138 A HN 0.246 nan 8.150 nan 0.000 0.445 139 V N 0.207 119.968 119.914 -0.255 0.000 2.287 139 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 139 V C 2.578 178.259 176.094 -0.688 0.000 1.053 139 V CA 2.054 64.069 62.300 -0.475 0.000 1.027 139 V CB -0.888 30.662 31.823 -0.456 0.000 0.646 139 V HN 0.591 nan 8.190 nan 0.000 0.447 140 L N -0.108 120.867 121.223 -0.414 0.000 2.021 140 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 140 L C 2.648 179.428 176.870 -0.150 0.000 1.074 140 L CA 1.960 56.656 54.840 -0.240 0.000 0.760 140 L CB -0.829 41.167 42.059 -0.105 0.000 0.889 140 L HN 0.289 nan 8.230 nan 0.000 0.433 141 S N -0.181 115.445 115.700 -0.124 0.000 2.383 141 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 141 S C 1.838 176.405 174.600 -0.055 0.000 1.030 141 S CA 1.500 59.667 58.200 -0.055 0.000 1.002 141 S CB -0.335 62.840 63.200 -0.042 0.000 0.829 141 S HN 0.256 nan 8.310 nan 0.000 0.467 142 L N 0.748 121.891 121.223 -0.133 0.000 2.005 142 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 142 L C 1.892 178.781 176.870 0.031 0.000 1.072 142 L CA 1.700 56.491 54.840 -0.083 0.000 0.744 142 L CB -0.784 41.185 42.059 -0.150 0.000 0.895 142 L HN 0.407 nan 8.230 nan 0.000 0.433 143 Y N -0.611 119.651 120.300 -0.063 0.000 2.151 143 Y HA -0.347 4.203 4.550 0.000 0.000 0.284 143 Y C 2.531 178.397 175.900 -0.057 0.000 1.166 143 Y CA 0.434 58.488 58.100 -0.076 0.000 1.163 143 Y CB -0.567 37.828 38.460 -0.107 0.000 0.974 143 Y HN 0.403 nan 8.280 nan 0.000 0.511 144 A N 0.148 123.038 122.820 0.116 0.000 1.940 144 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 144 A C 2.261 179.878 177.584 0.056 0.000 1.176 144 A CA 2.038 54.116 52.037 0.069 0.000 0.631 144 A CB -0.922 18.114 19.000 0.060 0.000 0.814 144 A HN 0.487 nan 8.150 nan 0.000 0.446 145 S N -1.582 114.149 115.700 0.052 0.000 2.603 145 S HA 0.371 4.841 4.470 -0.000 0.000 0.220 145 S C 1.223 175.846 174.600 0.038 0.000 0.967 145 S CA 0.986 59.211 58.200 0.041 0.000 0.920 145 S CB -0.540 62.681 63.200 0.035 0.000 0.773 145 S HN 2.017 nan 8.310 nan 0.000 0.529 146 G N 0.999 109.825 108.800 0.044 0.000 2.212 146 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.255 146 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.255 146 G C -0.139 174.777 174.900 0.027 0.000 1.062 146 G CA -0.131 44.983 45.100 0.025 0.000 0.815 146 G HN 0.634 nan 8.290 nan 0.000 0.497 147 R N -1.183 119.350 120.500 0.055 0.000 2.740 147 R HA 0.706 5.046 4.340 -0.000 0.000 0.282 147 R C 1.384 177.735 176.300 0.085 0.000 0.969 147 R CA -0.152 55.976 56.100 0.047 0.000 0.918 147 R CB 1.325 31.648 30.300 0.039 0.000 1.175 147 R HN 0.305 nan 8.270 nan 0.000 0.464 148 T N -3.308 111.268 114.554 0.038 0.000 2.971 148 T HA 0.142 4.492 4.350 -0.000 0.000 0.252 148 T C 0.455 175.151 174.700 -0.007 0.000 1.022 148 T CA 0.167 62.292 62.100 0.042 0.000 0.980 148 T CB 0.506 69.356 68.868 -0.031 0.000 1.044 148 T HN 0.392 nan 8.240 nan 0.000 0.501 149 T N 1.093 115.640 114.554 -0.012 0.000 2.848 149 T HA 0.734 5.084 4.350 -0.000 0.000 0.285 149 T C -0.176 174.547 174.700 0.038 0.000 0.995 149 T CA -0.240 61.866 62.100 0.011 0.000 0.970 149 T CB 1.591 70.462 68.868 0.004 0.000 0.976 149 T HN 0.721 nan 8.240 nan 0.000 0.441 150 G N 1.440 110.267 108.800 0.044 0.000 2.313 150 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 150 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 150 G C -2.165 172.740 174.900 0.009 0.000 1.356 150 G CA -0.808 44.309 45.100 0.029 0.000 0.833 150 G HN 0.849 nan 8.290 nan 0.000 0.552 151 I N 0.650 121.217 120.570 -0.006 0.000 2.436 151 I HA 0.658 4.828 4.170 -0.000 0.000 0.289 151 I C -0.612 175.496 176.117 -0.014 0.000 1.010 151 I CA -1.050 60.236 61.300 -0.022 0.000 1.098 151 I CB 1.673 39.642 38.000 -0.053 0.000 1.266 151 I HN 0.361 nan 8.210 nan 0.000 0.434 152 V N 7.641 127.544 119.914 -0.019 0.000 2.481 152 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 152 V C -0.253 175.841 176.094 -0.001 0.000 1.042 152 V CA -0.683 61.609 62.300 -0.013 0.000 0.928 152 V CB 1.544 33.348 31.823 -0.033 0.000 0.986 152 V HN 0.568 nan 8.190 nan 0.000 0.462 153 L N 3.977 125.205 121.223 0.008 0.000 2.277 153 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 153 L C -0.573 176.306 176.870 0.016 0.000 1.028 153 L CA 0.162 55.009 54.840 0.012 0.000 0.835 153 L CB 0.942 43.007 42.059 0.008 0.000 1.215 153 L HN 0.663 nan 8.230 nan 0.000 0.425 154 D N 2.610 123.029 120.400 0.032 0.000 2.233 154 D HA 0.463 5.102 4.640 -0.000 0.000 0.240 154 D C -1.225 175.102 176.300 0.045 0.000 1.074 154 D CA 0.174 54.195 54.000 0.035 0.000 0.838 154 D CB 1.606 42.429 40.800 0.038 0.000 1.124 154 D HN 0.401 nan 8.370 nan 0.000 0.475 155 S N 2.291 118.004 115.700 0.022 0.000 2.776 155 S HA 0.691 5.161 4.470 -0.000 0.000 0.284 155 S C 0.087 174.690 174.600 0.006 0.000 1.160 155 S CA -0.433 57.775 58.200 0.013 0.000 1.051 155 S CB 0.733 63.931 63.200 -0.003 0.000 1.037 155 S HN 0.506 nan 8.310 nan 0.000 0.485 156 G N 2.536 111.343 108.800 0.011 0.000 3.410 156 G HA2 0.260 4.220 3.960 -0.000 0.000 0.189 156 G HA3 0.260 4.220 3.960 -0.000 0.000 0.189 156 G C 0.160 175.056 174.900 -0.008 0.000 1.404 156 G CA 0.082 45.181 45.100 -0.002 0.000 0.898 156 G HN 0.625 nan 8.290 nan 0.000 0.650 157 D N -1.838 118.555 120.400 -0.011 0.000 2.355 157 D HA 0.203 4.843 4.640 -0.000 0.000 0.206 157 D C 1.859 178.139 176.300 -0.034 0.000 1.010 157 D CA 1.178 55.165 54.000 -0.022 0.000 0.875 157 D CB 0.308 41.095 40.800 -0.022 0.000 0.966 157 D HN 0.389 nan 8.370 nan 0.000 0.512 158 G N -0.551 108.237 108.800 -0.020 0.000 2.989 158 G HA2 0.344 4.304 3.960 -0.000 0.000 0.221 158 G HA3 0.344 4.304 3.960 -0.000 0.000 0.221 158 G C -0.407 174.546 174.900 0.088 0.000 1.050 158 G CA 0.089 45.178 45.100 -0.018 0.000 0.913 158 G HN 0.174 nan 8.290 nan 0.000 0.587 159 V N 0.452 120.399 119.914 0.055 0.000 3.048 159 V HA 0.717 4.837 4.120 -0.000 0.000 0.303 159 V C -1.447 174.635 176.094 -0.020 0.000 1.214 159 V CA -0.348 61.965 62.300 0.021 0.000 0.984 159 V CB 2.411 34.270 31.823 0.060 0.000 1.054 159 V HN 0.056 nan 8.190 nan 0.000 0.430 160 T N 4.126 118.602 114.554 -0.130 0.000 2.841 160 T HA 0.724 5.073 4.350 -0.000 0.000 0.283 160 T C -1.289 173.267 174.700 -0.241 0.000 1.000 160 T CA -0.266 61.770 62.100 -0.106 0.000 0.977 160 T CB 1.168 69.973 68.868 -0.105 0.000 0.979 160 T HN 0.801 nan 8.240 nan 0.000 0.446 161 H N 1.101 120.149 119.070 -0.036 0.000 2.797 161 H HA 0.542 5.098 4.556 -0.000 0.000 0.372 161 H C -0.575 174.729 175.328 -0.040 0.000 1.168 161 H CA -0.738 55.289 56.048 -0.036 0.000 1.163 161 H CB 1.431 31.176 29.762 -0.028 0.000 1.778 161 H HN 0.490 nan 8.280 nan 0.000 0.551 162 N N 0.659 119.418 118.700 0.098 0.000 2.442 162 N HA 0.434 5.174 4.740 -0.000 0.000 0.274 162 N C -1.651 173.878 175.510 0.033 0.000 1.002 162 N CA -0.437 52.635 53.050 0.036 0.000 0.910 162 N CB 1.942 40.427 38.487 -0.005 0.000 1.244 162 N HN 0.130 nan 8.380 nan 0.000 0.492 163 V N 3.734 123.653 119.914 0.008 0.000 2.340 163 V HA 0.411 4.531 4.120 -0.000 0.000 0.277 163 V C -2.228 173.852 176.094 -0.023 0.000 1.017 163 V CA -1.669 60.623 62.300 -0.013 0.000 0.820 163 V CB 1.094 32.893 31.823 -0.040 0.000 1.028 163 V HN 0.547 nan 8.190 nan 0.000 0.436 164 P HA 0.387 nan 4.420 nan 0.000 0.271 164 P C -0.700 176.607 177.300 0.012 0.000 1.220 164 P CA 0.175 63.265 63.100 -0.016 0.000 0.768 164 P CB 1.271 32.953 31.700 -0.031 0.000 0.848 165 I N 3.746 124.336 120.570 0.033 0.000 2.533 165 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 165 I C -0.740 175.463 176.117 0.142 0.000 1.056 165 I CA -0.951 60.385 61.300 0.059 0.000 1.057 165 I CB 2.223 40.214 38.000 -0.016 0.000 1.240 165 I HN 0.294 nan 8.210 nan 0.000 0.423 166 Y N 4.957 125.279 120.300 0.037 0.000 2.361 166 Y HA 0.334 4.884 4.550 -0.000 0.000 0.337 166 Y C 0.620 176.574 175.900 0.091 0.000 0.965 166 Y CA -0.555 57.576 58.100 0.051 0.000 1.091 166 Y CB 1.386 39.872 38.460 0.044 0.000 1.182 166 Y HN 0.758 nan 8.280 nan 0.000 0.450 167 E N 4.163 124.088 120.200 -0.458 0.000 2.539 167 E HA -0.270 4.080 4.350 -0.000 0.000 0.253 167 E C 0.865 177.431 176.600 -0.056 0.000 1.145 167 E CA 1.513 57.678 56.400 -0.392 0.000 0.738 167 E CB -1.217 28.074 29.700 -0.681 0.000 1.308 167 E HN 1.289 nan 8.360 nan 0.000 0.409 168 G N -2.160 106.628 108.800 -0.021 0.000 2.307 168 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.210 168 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.210 168 G C -0.332 174.401 174.900 -0.279 0.000 1.005 168 G CA -0.039 45.013 45.100 -0.081 0.000 0.634 168 G HN 0.251 nan 8.290 nan 0.000 0.496 169 Y N 1.220 121.561 120.300 0.069 0.000 2.462 169 Y HA 0.730 5.279 4.550 -0.000 0.000 0.346 169 Y C 0.617 176.536 175.900 0.032 0.000 0.976 169 Y CA -0.454 57.675 58.100 0.049 0.000 1.044 169 Y CB 2.017 40.510 38.460 0.056 0.000 1.230 169 Y HN 0.483 nan 8.280 nan 0.000 0.455 170 A N 3.328 126.228 122.820 0.134 0.000 2.462 170 A HA 0.386 4.706 4.320 -0.000 0.000 0.243 170 A C -0.708 176.909 177.584 0.055 0.000 1.076 170 A CA -0.306 51.765 52.037 0.057 0.000 0.773 170 A CB 0.061 19.061 19.000 0.001 0.000 1.010 170 A HN 0.596 nan 8.150 nan 0.000 0.493 171 L N 4.646 125.884 121.223 0.025 0.000 2.302 171 L HA 0.250 4.590 4.340 -0.000 0.000 0.285 171 L C -1.609 175.221 176.870 -0.066 0.000 1.090 171 L CA -1.557 53.273 54.840 -0.016 0.000 0.866 171 L CB 0.333 42.390 42.059 -0.003 0.000 1.244 171 L HN 0.501 nan 8.230 nan 0.000 0.435 172 P HA -0.128 nan 4.420 nan 0.000 0.218 172 P C 1.197 178.425 177.300 -0.120 0.000 1.149 172 P CA 1.297 64.296 63.100 -0.170 0.000 0.817 172 P CB 0.201 31.739 31.700 -0.270 0.000 0.785 173 H N -0.899 118.172 119.070 0.001 0.000 2.529 173 H HA 0.238 4.793 4.556 -0.000 0.000 0.277 173 H C 1.649 176.968 175.328 -0.014 0.000 0.999 173 H CA 1.041 57.085 56.048 -0.006 0.000 1.256 173 H CB -0.501 29.254 29.762 -0.011 0.000 1.402 173 H HN 0.127 nan 8.280 nan 0.000 0.566 174 A N 0.592 123.453 122.820 0.069 0.000 2.308 174 A HA 0.192 4.511 4.320 -0.000 0.000 0.217 174 A C 1.052 178.642 177.584 0.009 0.000 1.216 174 A CA -0.316 51.733 52.037 0.020 0.000 0.864 174 A CB -0.111 18.883 19.000 -0.010 0.000 0.902 174 A HN 0.120 nan 8.150 nan 0.000 0.499 175 I N 0.553 121.136 120.570 0.023 0.000 2.588 175 I HA 0.140 4.310 4.170 -0.000 0.000 0.283 175 I C -0.026 176.122 176.117 0.052 0.000 1.119 175 I CA 0.264 61.586 61.300 0.037 0.000 1.419 175 I CB 1.013 39.036 38.000 0.038 0.000 1.394 175 I HN 0.210 nan 8.210 nan 0.000 0.562 176 M N 7.364 126.999 119.600 0.058 0.000 2.197 176 M HA 0.373 4.853 4.480 -0.000 0.000 0.301 176 M C -0.633 175.657 176.300 -0.017 0.000 0.987 176 M CA -0.256 55.051 55.300 0.013 0.000 0.921 176 M CB 1.431 34.019 32.600 -0.019 0.000 1.569 176 M HN 0.393 nan 8.290 nan 0.000 0.431 177 R N 4.005 124.451 120.500 -0.090 0.000 2.393 177 R HA 0.718 5.058 4.340 -0.000 0.000 0.315 177 R C -2.069 174.077 176.300 -0.257 0.000 0.952 177 R CA -0.725 55.195 56.100 -0.299 0.000 0.842 177 R CB 1.104 31.258 30.300 -0.245 0.000 1.163 177 R HN 0.703 nan 8.270 nan 0.000 0.450 178 L N 4.260 125.303 121.223 -0.301 0.000 2.349 178 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 178 L C -0.994 175.738 176.870 -0.230 0.000 0.996 178 L CA -0.258 54.449 54.840 -0.221 0.000 0.825 178 L CB 1.835 43.787 42.059 -0.178 0.000 1.243 178 L HN 0.616 nan 8.230 nan 0.000 0.412 179 D N 6.017 126.276 120.400 -0.235 0.000 2.934 179 D HA 0.208 4.847 4.640 -0.000 0.000 0.237 179 D C -0.653 175.574 176.300 -0.122 0.000 1.158 179 D CA 0.709 54.558 54.000 -0.252 0.000 0.971 179 D CB -0.162 40.318 40.800 -0.534 0.000 1.123 179 D HN 0.395 nan 8.370 nan 0.000 0.467 180 L N 0.414 121.579 121.223 -0.096 0.000 2.491 180 L HA 0.628 4.968 4.340 -0.000 0.000 0.267 180 L C -1.016 175.821 176.870 -0.055 0.000 0.971 180 L CA -0.267 54.530 54.840 -0.072 0.000 0.857 180 L CB 1.172 43.167 42.059 -0.107 0.000 1.226 180 L HN 0.131 nan 8.230 nan 0.000 0.408 181 A N 2.919 125.727 122.820 -0.020 0.000 3.065 181 A HA 0.702 5.021 4.320 -0.000 0.000 0.293 181 A C 0.893 178.486 177.584 0.016 0.000 1.213 181 A CA 0.152 52.186 52.037 -0.005 0.000 0.667 181 A CB -0.029 18.971 19.000 0.000 0.000 1.412 181 A HN 0.718 nan 8.150 nan 0.000 0.601 182 G N -0.159 108.654 108.800 0.022 0.000 2.553 182 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 182 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 182 G C 1.473 176.385 174.900 0.020 0.000 1.195 182 G CA 1.887 47.007 45.100 0.033 0.000 0.779 182 G HN 0.781 nan 8.290 nan 0.000 0.577 183 R N 0.697 121.187 120.500 -0.016 0.000 2.096 183 R HA -0.104 4.236 4.340 -0.000 0.000 0.240 183 R C 2.319 178.614 176.300 -0.009 0.000 1.139 183 R CA 2.111 58.188 56.100 -0.038 0.000 0.952 183 R CB -0.480 29.755 30.300 -0.108 0.000 0.854 183 R HN 0.411 nan 8.270 nan 0.000 0.436 184 D N -0.200 120.201 120.400 0.001 0.000 2.092 184 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 184 D C 1.867 178.208 176.300 0.067 0.000 0.994 184 D CA 1.305 55.319 54.000 0.022 0.000 0.828 184 D CB -0.180 40.622 40.800 0.003 0.000 0.963 184 D HN 0.132 nan 8.370 nan 0.000 0.450 185 L N 1.180 122.445 121.223 0.070 0.000 2.013 185 L HA -0.170 4.169 4.340 -0.000 0.000 0.212 185 L C 2.660 179.607 176.870 0.127 0.000 1.073 185 L CA 1.622 56.535 54.840 0.123 0.000 0.753 185 L CB -1.266 40.873 42.059 0.132 0.000 0.890 185 L HN 0.029 nan 8.230 nan 0.000 0.432 186 T N -1.061 113.536 114.554 0.073 0.000 2.684 186 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 186 T C 1.521 176.231 174.700 0.018 0.000 1.036 186 T CA 1.510 63.625 62.100 0.025 0.000 1.148 186 T CB -0.303 68.569 68.868 0.007 0.000 0.863 186 T HN 0.310 nan 8.240 nan 0.000 0.436 187 D N 0.028 120.453 120.400 0.042 0.000 2.123 187 D HA -0.086 4.553 4.640 -0.000 0.000 0.196 187 D C 1.738 178.090 176.300 0.086 0.000 0.992 187 D CA 0.966 54.995 54.000 0.050 0.000 0.833 187 D CB -0.396 40.433 40.800 0.048 0.000 0.954 187 D HN 0.419 nan 8.370 nan 0.000 0.455 188 Y N 1.076 121.370 120.300 -0.011 0.000 2.242 188 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 188 Y C 2.101 177.986 175.900 -0.025 0.000 1.137 188 Y CA 0.803 58.899 58.100 -0.006 0.000 1.181 188 Y CB -0.420 38.049 38.460 0.015 0.000 0.989 188 Y HN -0.081 nan 8.280 nan 0.000 0.527 189 L N -0.126 121.024 121.223 -0.123 0.000 2.093 189 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 189 L C 2.275 178.998 176.870 -0.245 0.000 1.085 189 L CA 1.712 56.404 54.840 -0.247 0.000 0.755 189 L CB -0.612 41.345 42.059 -0.169 0.000 0.904 189 L HN 0.291 nan 8.230 nan 0.000 0.435 190 M N -0.801 118.704 119.600 -0.159 0.000 2.080 190 M HA -0.287 4.193 4.480 -0.000 0.000 0.260 190 M C 2.356 178.633 176.300 -0.039 0.000 1.068 190 M CA 2.041 57.287 55.300 -0.090 0.000 1.109 190 M CB -0.388 32.214 32.600 0.003 0.000 1.342 190 M HN 0.205 nan 8.290 nan 0.000 0.405 191 K N 0.550 120.907 120.400 -0.070 0.000 1.985 191 K HA -0.174 4.145 4.320 -0.000 0.000 0.210 191 K C 1.796 178.322 176.600 -0.124 0.000 1.047 191 K CA 1.361 57.611 56.287 -0.060 0.000 0.932 191 K CB -0.047 32.436 32.500 -0.028 0.000 0.716 191 K HN 0.138 nan 8.250 nan 0.000 0.439 192 I N 1.571 121.965 120.570 -0.293 0.000 2.264 192 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 192 I C 2.196 178.219 176.117 -0.157 0.000 1.111 192 I CA 1.108 62.217 61.300 -0.319 0.000 1.382 192 I CB -0.925 36.724 38.000 -0.585 0.000 1.060 192 I HN 0.244 nan 8.210 nan 0.000 0.418 193 L N 0.032 121.195 121.223 -0.100 0.000 2.240 193 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 193 L C 2.433 179.406 176.870 0.173 0.000 1.106 193 L CA 1.551 56.430 54.840 0.064 0.000 0.793 193 L CB -1.254 40.818 42.059 0.022 0.000 0.927 193 L HN 0.203 nan 8.230 nan 0.000 0.446 194 T N -1.182 113.440 114.554 0.115 0.000 2.896 194 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 194 T C 1.619 176.329 174.700 0.017 0.000 1.050 194 T CA 0.902 63.068 62.100 0.111 0.000 1.140 194 T CB -0.028 68.896 68.868 0.093 0.000 0.877 194 T HN 0.401 nan 8.240 nan 0.000 0.457 195 E N 1.038 121.227 120.200 -0.019 0.000 2.204 195 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 195 E C 2.346 178.904 176.600 -0.070 0.000 0.990 195 E CA 0.536 56.908 56.400 -0.047 0.000 0.821 195 E CB -0.092 29.572 29.700 -0.060 0.000 0.750 195 E HN 0.347 nan 8.360 nan 0.000 0.477 196 R N -0.141 120.313 120.500 -0.077 0.000 2.075 196 R HA -0.108 4.231 4.340 -0.000 0.000 0.232 196 R C 1.218 177.372 176.300 -0.243 0.000 1.126 196 R CA 1.511 57.531 56.100 -0.135 0.000 0.963 196 R CB 0.146 30.389 30.300 -0.096 0.000 0.858 196 R HN 0.299 nan 8.270 nan 0.000 0.435 197 G N -2.413 106.235 108.800 -0.253 0.000 2.507 197 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.205 197 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.205 197 G C -0.398 174.330 174.900 -0.287 0.000 0.996 197 G CA -0.573 44.363 45.100 -0.273 0.000 0.776 197 G HN 0.216 nan 8.290 nan 0.000 0.532 198 Y N 1.375 121.701 120.300 0.044 0.000 2.408 198 Y HA 0.546 5.096 4.550 -0.000 0.000 0.324 198 Y C 1.131 177.020 175.900 -0.018 0.000 1.302 198 Y CA -0.075 58.048 58.100 0.038 0.000 1.384 198 Y CB 1.396 39.974 38.460 0.197 0.000 1.367 198 Y HN 0.229 nan 8.280 nan 0.000 0.525 199 S N 0.726 116.424 115.700 -0.004 0.000 2.516 199 S HA 0.513 4.983 4.470 -0.000 0.000 0.268 199 S C -1.337 173.040 174.600 -0.372 0.000 1.251 199 S CA -0.634 57.493 58.200 -0.122 0.000 1.153 199 S CB -0.825 62.303 63.200 -0.120 0.000 1.009 199 S HN 0.436 nan 8.310 nan 0.000 0.479 200 F N 2.530 122.504 119.950 0.040 0.000 2.443 200 F HA 0.511 5.038 4.527 -0.000 0.000 0.369 200 F C 0.644 176.448 175.800 0.008 0.000 1.090 200 F CA -0.603 57.406 58.000 0.014 0.000 1.129 200 F CB 1.532 40.530 39.000 -0.004 0.000 1.367 200 F HN 0.431 nan 8.300 nan 0.000 0.465 201 V N -0.280 119.700 119.914 0.109 0.000 3.102 201 V HA 0.002 4.122 4.120 -0.000 0.000 0.225 201 V C 1.088 177.221 176.094 0.064 0.000 1.301 201 V CA 0.827 63.172 62.300 0.075 0.000 1.308 201 V CB 0.613 32.458 31.823 0.037 0.000 1.129 201 V HN 0.638 nan 8.190 nan 0.000 0.502 202 T N -0.450 114.132 114.554 0.047 0.000 2.855 202 T HA 0.008 4.358 4.350 -0.000 0.000 0.314 202 T C 1.430 176.167 174.700 0.061 0.000 1.077 202 T CA 0.649 62.773 62.100 0.041 0.000 1.095 202 T CB 1.004 69.886 68.868 0.023 0.000 0.987 202 T HN 0.567 nan 8.240 nan 0.000 0.546 203 T N -0.607 113.980 114.554 0.055 0.000 2.962 203 T HA -0.012 4.338 4.350 -0.000 0.000 0.270 203 T C 2.217 176.959 174.700 0.069 0.000 1.088 203 T CA 0.777 62.915 62.100 0.064 0.000 1.127 203 T CB -0.762 68.144 68.868 0.064 0.000 0.883 203 T HN 0.844 nan 8.240 nan 0.000 0.493 204 A N 2.226 125.082 122.820 0.061 0.000 1.845 204 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 204 A C 2.278 179.917 177.584 0.092 0.000 1.195 204 A CA 1.740 53.814 52.037 0.062 0.000 0.616 204 A CB -0.917 18.109 19.000 0.043 0.000 0.832 204 A HN 0.619 nan 8.150 nan 0.000 0.443 205 E N -0.897 119.369 120.200 0.111 0.000 2.171 205 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 205 E C 2.133 178.869 176.600 0.228 0.000 0.997 205 E CA 1.297 57.830 56.400 0.220 0.000 0.810 205 E CB -0.176 29.652 29.700 0.212 0.000 0.738 205 E HN 0.614 nan 8.360 nan 0.000 0.467 206 R N 0.867 121.448 120.500 0.134 0.000 2.193 206 R HA -0.151 4.189 4.340 -0.000 0.000 0.229 206 R C 1.649 177.981 176.300 0.054 0.000 1.110 206 R CA 1.077 57.224 56.100 0.078 0.000 0.988 206 R CB 0.182 30.520 30.300 0.064 0.000 0.871 206 R HN 0.041 nan 8.270 nan 0.000 0.458 207 E N 0.211 120.454 120.200 0.072 0.000 2.170 207 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 207 E C 1.893 178.524 176.600 0.052 0.000 0.981 207 E CA 0.819 57.254 56.400 0.059 0.000 0.830 207 E CB 0.035 29.774 29.700 0.065 0.000 0.775 207 E HN 0.425 nan 8.360 nan 0.000 0.470 208 I N 0.401 121.021 120.570 0.083 0.000 2.439 208 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 208 I C 2.263 178.325 176.117 -0.092 0.000 1.139 208 I CA 0.500 61.850 61.300 0.085 0.000 1.438 208 I CB -0.030 38.108 38.000 0.229 0.000 1.085 208 I HN -0.099 nan 8.210 nan 0.000 0.427 209 V N 0.390 120.213 119.914 -0.152 0.000 2.379 209 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 209 V C 2.589 178.565 176.094 -0.195 0.000 1.044 209 V CA 1.463 63.568 62.300 -0.325 0.000 1.036 209 V CB -0.707 30.902 31.823 -0.356 0.000 0.664 209 V HN 0.358 nan 8.190 nan 0.000 0.453 210 R N 0.060 120.505 120.500 -0.092 0.000 2.103 210 R HA -0.272 4.068 4.340 -0.000 0.000 0.242 210 R C 2.086 178.353 176.300 -0.055 0.000 1.142 210 R CA 2.437 58.507 56.100 -0.050 0.000 0.960 210 R CB -0.411 29.882 30.300 -0.011 0.000 0.858 210 R HN 0.625 nan 8.270 nan 0.000 0.439 211 D N -0.251 120.120 120.400 -0.049 0.000 2.097 211 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 211 D C 1.922 178.177 176.300 -0.075 0.000 0.984 211 D CA 1.119 55.113 54.000 -0.010 0.000 0.826 211 D CB 0.039 40.890 40.800 0.085 0.000 0.973 211 D HN 0.217 nan 8.370 nan 0.000 0.460 212 I N 0.388 120.788 120.570 -0.283 0.000 2.226 212 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 212 I C 2.451 178.453 176.117 -0.192 0.000 1.100 212 I CA 1.033 62.065 61.300 -0.446 0.000 1.374 212 I CB -0.332 37.241 38.000 -0.711 0.000 1.057 212 I HN 0.064 nan 8.210 nan 0.000 0.413 213 K N 1.750 122.067 120.400 -0.140 0.000 2.009 213 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 213 K C 1.826 178.447 176.600 0.035 0.000 1.049 213 K CA 2.218 58.495 56.287 -0.017 0.000 0.929 213 K CB -0.226 32.279 32.500 0.008 0.000 0.714 213 K HN 0.510 nan 8.250 nan 0.000 0.440 214 E N -0.223 119.964 120.200 -0.022 0.000 2.511 214 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 214 E C 1.293 177.890 176.600 -0.006 0.000 1.066 214 E CA 0.584 56.952 56.400 -0.055 0.000 0.871 214 E CB 0.256 29.903 29.700 -0.087 0.000 0.863 214 E HN 0.309 nan 8.360 nan 0.000 0.520 215 K N 0.113 120.533 120.400 0.034 0.000 2.350 215 K HA 0.252 4.572 4.320 -0.000 0.000 0.196 215 K C 1.413 178.078 176.600 0.109 0.000 1.084 215 K CA 0.149 56.482 56.287 0.077 0.000 0.967 215 K CB 0.647 33.222 32.500 0.125 0.000 0.950 215 K HN 0.080 nan 8.250 nan 0.000 0.512 216 L N 0.016 121.303 121.223 0.107 0.000 3.086 216 L HA 0.256 4.595 4.340 -0.000 0.000 0.274 216 L C -0.031 176.954 176.870 0.192 0.000 1.184 216 L CA -0.434 54.494 54.840 0.146 0.000 1.002 216 L CB 1.186 43.310 42.059 0.108 0.000 1.383 216 L HN 0.025 nan 8.230 nan 0.000 0.582 217 C N 0.869 120.289 119.300 0.200 0.000 2.466 217 C HA 0.499 4.958 4.460 -0.000 0.000 0.379 217 C C -0.008 175.215 174.990 0.389 0.000 1.251 217 C CA -0.385 58.767 59.018 0.223 0.000 2.263 217 C CB -0.080 27.838 27.740 0.297 0.000 2.511 217 C HN 0.405 nan 8.230 nan 0.000 0.573 218 Y N -0.775 119.672 120.300 0.244 0.000 2.655 218 Y HA 0.727 5.277 4.550 -0.000 0.000 0.336 218 Y C -1.051 174.942 175.900 0.156 0.000 1.154 218 Y CA -1.375 56.863 58.100 0.231 0.000 1.055 218 Y CB 0.373 38.936 38.460 0.172 0.000 1.295 218 Y HN 0.257 nan 8.280 nan 0.000 0.465 219 V N 2.666 122.773 119.914 0.322 0.000 2.406 219 V HA 0.644 4.763 4.120 -0.000 0.000 0.272 219 V C 0.400 176.651 176.094 0.261 0.000 1.043 219 V CA -0.389 62.018 62.300 0.179 0.000 0.915 219 V CB 0.658 32.578 31.823 0.162 0.000 0.988 219 V HN 0.990 nan 8.190 nan 0.000 0.466 220 A N 4.604 127.511 122.820 0.146 0.000 2.450 220 A HA 0.337 4.657 4.320 -0.000 0.000 0.255 220 A C 0.994 178.553 177.584 -0.041 0.000 1.096 220 A CA -0.256 51.813 52.037 0.054 0.000 0.778 220 A CB 0.213 19.120 19.000 -0.156 0.000 1.031 220 A HN 0.926 nan 8.150 nan 0.000 0.494 221 L N 1.696 122.889 121.223 -0.050 0.000 2.012 221 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 221 L C 0.630 177.432 176.870 -0.114 0.000 1.073 221 L CA 2.337 57.124 54.840 -0.088 0.000 0.748 221 L CB -0.137 41.880 42.059 -0.070 0.000 0.891 221 L HN 0.774 nan 8.230 nan 0.000 0.431 222 D N -1.783 118.557 120.400 -0.100 0.000 2.620 222 D HA 0.028 4.668 4.640 -0.000 0.000 0.252 222 D C 0.558 176.823 176.300 -0.058 0.000 1.207 222 D CA -0.522 53.432 54.000 -0.075 0.000 0.884 222 D CB 1.141 41.899 40.800 -0.071 0.000 1.262 222 D HN 0.061 nan 8.370 nan 0.000 0.552 223 F N 4.150 124.019 119.950 -0.134 0.000 2.031 223 F HA -0.146 4.381 4.527 -0.000 0.000 0.295 223 F C 1.942 177.732 175.800 -0.017 0.000 1.133 223 F CA 1.554 59.515 58.000 -0.066 0.000 1.188 223 F CB 0.207 39.217 39.000 0.016 0.000 0.974 223 F HN 0.386 nan 8.300 nan 0.000 0.473 224 E N 0.401 120.580 120.200 -0.034 0.000 2.204 224 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 224 E C 1.873 178.383 176.600 -0.151 0.000 0.990 224 E CA 1.303 57.626 56.400 -0.129 0.000 0.821 224 E CB -0.797 28.932 29.700 0.049 0.000 0.750 224 E HN 0.624 nan 8.360 nan 0.000 0.477 225 N N 0.694 119.317 118.700 -0.129 0.000 2.084 225 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 225 N C 1.741 177.145 175.510 -0.178 0.000 1.030 225 N CA 0.893 53.869 53.050 -0.124 0.000 0.849 225 N CB 0.087 38.512 38.487 -0.104 0.000 1.012 225 N HN 0.108 nan 8.380 nan 0.000 0.423 226 E N 0.400 120.414 120.200 -0.310 0.000 2.106 226 E HA -0.138 4.211 4.350 -0.000 0.000 0.192 226 E C 1.925 178.388 176.600 -0.230 0.000 0.984 226 E CA 0.756 56.879 56.400 -0.461 0.000 0.806 226 E CB -0.057 29.005 29.700 -1.063 0.000 0.750 226 E HN 0.436 nan 8.360 nan 0.000 0.458 227 M N 0.303 119.787 119.600 -0.194 0.000 2.106 227 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 227 M C 2.382 178.676 176.300 -0.010 0.000 1.068 227 M CA 1.364 56.647 55.300 -0.029 0.000 1.100 227 M CB -1.098 31.369 32.600 -0.221 0.000 1.351 227 M HN 0.039 nan 8.290 nan 0.000 0.404 228 A N -0.265 122.522 122.820 -0.054 0.000 1.930 228 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 228 A C 2.256 179.832 177.584 -0.013 0.000 1.175 228 A CA 2.073 54.092 52.037 -0.031 0.000 0.627 228 A CB -1.039 17.936 19.000 -0.040 0.000 0.815 228 A HN 0.514 nan 8.150 nan 0.000 0.443 229 T N 0.615 115.157 114.554 -0.021 0.000 2.720 229 T HA -0.062 4.287 4.350 -0.000 0.000 0.268 229 T C 2.126 176.851 174.700 0.042 0.000 1.037 229 T CA 1.570 63.670 62.100 -0.001 0.000 1.144 229 T CB -0.454 68.401 68.868 -0.021 0.000 0.864 229 T HN 0.579 nan 8.240 nan 0.000 0.444 230 A N 1.095 123.967 122.820 0.087 0.000 2.067 230 A HA 0.362 4.682 4.320 -0.000 0.000 0.219 230 A C 2.313 179.931 177.584 0.057 0.000 1.158 230 A CA 1.334 53.441 52.037 0.117 0.000 0.661 230 A CB -0.598 18.522 19.000 0.201 0.000 0.801 230 A HN 0.516 nan 8.150 nan 0.000 0.452 231 A N -1.296 121.545 122.820 0.034 0.000 2.345 231 A HA 0.401 4.721 4.320 -0.000 0.000 0.225 231 A C 1.830 179.421 177.584 0.012 0.000 1.243 231 A CA 0.927 52.973 52.037 0.016 0.000 0.875 231 A CB -0.099 18.904 19.000 0.005 0.000 0.929 231 A HN 0.337 nan 8.150 nan 0.000 0.502 232 S N -0.561 115.148 115.700 0.015 0.000 2.545 232 S HA 0.166 4.636 4.470 -0.000 0.000 0.232 232 S C 0.923 175.532 174.600 0.014 0.000 1.070 232 S CA 0.581 58.787 58.200 0.010 0.000 0.923 232 S CB 0.150 63.354 63.200 0.006 0.000 0.806 232 S HN 0.766 nan 8.310 nan 0.000 0.506 233 S N 0.410 116.123 115.700 0.022 0.000 2.720 233 S HA 0.454 4.924 4.470 -0.000 0.000 0.287 233 S C 0.266 174.887 174.600 0.034 0.000 1.168 233 S CA -0.265 57.950 58.200 0.024 0.000 0.832 233 S CB 1.414 64.627 63.200 0.022 0.000 1.166 233 S HN 0.145 nan 8.310 nan 0.000 0.493 234 S N 0.301 116.022 115.700 0.035 0.000 2.575 234 S HA 0.046 4.516 4.470 -0.000 0.000 0.215 234 S C 1.845 176.477 174.600 0.054 0.000 0.966 234 S CA 0.377 58.604 58.200 0.044 0.000 0.911 234 S CB -0.630 62.593 63.200 0.039 0.000 0.780 234 S HN 1.083 nan 8.310 nan 0.000 0.514 235 S N 2.227 117.956 115.700 0.048 0.000 2.389 235 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 235 S C 1.426 176.067 174.600 0.067 0.000 1.052 235 S CA 1.111 59.339 58.200 0.046 0.000 1.053 235 S CB -0.576 62.644 63.200 0.033 0.000 0.886 235 S HN 0.419 nan 8.310 nan 0.000 0.456 236 L N 1.433 122.715 121.223 0.098 0.000 2.592 236 L HA 0.422 4.762 4.340 -0.000 0.000 0.227 236 L C 0.470 177.441 176.870 0.169 0.000 1.127 236 L CA 0.268 55.201 54.840 0.155 0.000 0.884 236 L CB -0.371 41.823 42.059 0.225 0.000 1.065 236 L HN 0.352 nan 8.230 nan 0.000 0.457 237 E N 0.280 120.551 120.200 0.118 0.000 2.331 237 E HA 0.252 4.602 4.350 -0.000 0.000 0.272 237 E C -0.254 176.407 176.600 0.102 0.000 1.036 237 E CA -0.383 56.080 56.400 0.104 0.000 0.864 237 E CB 1.027 30.775 29.700 0.080 0.000 1.035 237 E HN -0.076 nan 8.360 nan 0.000 0.408 238 K N 1.075 121.538 120.400 0.104 0.000 2.328 238 K HA 0.435 4.755 4.320 -0.000 0.000 0.246 238 K C -0.596 176.066 176.600 0.102 0.000 0.955 238 K CA -0.733 55.617 56.287 0.104 0.000 0.817 238 K CB 2.254 34.828 32.500 0.123 0.000 1.208 238 K HN 0.285 nan 8.250 nan 0.000 0.432 239 S N 0.618 116.378 115.700 0.100 0.000 2.608 239 S HA 0.586 5.056 4.470 -0.000 0.000 0.291 239 S C -1.536 173.155 174.600 0.153 0.000 1.146 239 S CA -0.485 57.778 58.200 0.104 0.000 1.043 239 S CB 0.517 63.757 63.200 0.066 0.000 1.037 239 S HN 0.477 nan 8.310 nan 0.000 0.520 240 Y N 1.329 121.626 120.300 -0.006 0.000 2.482 240 Y HA 0.393 4.943 4.550 -0.000 0.000 0.334 240 Y C -0.923 174.968 175.900 -0.015 0.000 1.091 240 Y CA -0.617 57.475 58.100 -0.013 0.000 1.027 240 Y CB 1.300 39.740 38.460 -0.032 0.000 1.306 240 Y HN 0.655 nan 8.280 nan 0.000 0.446 241 E N 5.827 125.699 120.200 -0.548 0.000 2.134 241 E HA 0.485 4.835 4.350 -0.000 0.000 0.278 241 E C -1.529 174.928 176.600 -0.239 0.000 0.959 241 E CA -0.765 55.466 56.400 -0.282 0.000 0.783 241 E CB 0.757 30.328 29.700 -0.216 0.000 1.095 241 E HN 0.644 nan 8.360 nan 0.000 0.399 242 L N 6.638 127.882 121.223 0.034 0.000 2.395 242 L HA 0.292 4.631 4.340 -0.000 0.000 0.269 242 L C -1.500 175.388 176.870 0.030 0.000 1.133 242 L CA -1.387 53.522 54.840 0.115 0.000 0.812 242 L CB 0.096 42.236 42.059 0.134 0.000 1.125 242 L HN 0.538 nan 8.230 nan 0.000 0.452 243 P HA -0.247 nan 4.420 nan 0.000 0.211 243 P C 0.926 178.231 177.300 0.007 0.000 1.181 243 P CA 1.904 65.013 63.100 0.015 0.000 0.929 243 P CB -0.081 31.637 31.700 0.029 0.000 0.789 244 D N -0.516 119.891 120.400 0.012 0.000 2.190 244 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 244 D C 1.471 177.772 176.300 0.001 0.000 0.992 244 D CA 1.068 55.070 54.000 0.003 0.000 0.854 244 D CB -0.966 39.832 40.800 -0.003 0.000 0.936 244 D HN 0.226 nan 8.370 nan 0.000 0.462 245 G N -1.062 107.742 108.800 0.007 0.000 2.535 245 G HA2 0.387 4.347 3.960 -0.000 0.000 0.282 245 G HA3 0.387 4.347 3.960 -0.000 0.000 0.282 245 G C -0.648 174.252 174.900 -0.001 0.000 1.350 245 G CA -0.060 45.044 45.100 0.007 0.000 1.039 245 G HN 0.507 nan 8.290 nan 0.000 0.509 246 Q N -2.605 117.196 119.800 0.000 0.000 3.218 246 Q HA -0.138 4.201 4.340 -0.000 0.000 0.038 246 Q C -1.940 174.070 176.000 0.017 0.000 1.698 246 Q CA -0.274 55.537 55.803 0.014 0.000 0.249 246 Q CB -0.664 28.086 28.738 0.021 0.000 0.587 246 Q HN 0.615 nan 8.270 nan 0.000 0.322 247 V N 5.123 125.055 119.914 0.030 0.000 2.604 247 V HA 0.749 4.868 4.120 -0.000 0.000 0.305 247 V C 0.248 176.374 176.094 0.053 0.000 1.043 247 V CA -0.225 62.097 62.300 0.037 0.000 0.888 247 V CB 1.593 33.435 31.823 0.031 0.000 0.995 247 V HN 0.574 nan 8.190 nan 0.000 0.429 248 I N 0.702 121.293 120.570 0.034 0.000 2.603 248 I HA 0.734 4.904 4.170 -0.000 0.000 0.300 248 I C -0.167 175.982 176.117 0.053 0.000 1.017 248 I CA -0.253 61.015 61.300 -0.053 0.000 1.098 248 I CB 2.333 40.029 38.000 -0.506 0.000 1.279 248 I HN 0.432 nan 8.210 nan 0.000 0.437 249 T N 6.149 120.797 114.554 0.156 0.000 2.829 249 T HA 0.578 4.928 4.350 -0.000 0.000 0.282 249 T C -0.544 174.241 174.700 0.142 0.000 0.990 249 T CA -0.203 61.985 62.100 0.146 0.000 1.028 249 T CB 1.098 70.057 68.868 0.151 0.000 0.951 249 T HN 0.543 nan 8.240 nan 0.000 0.460 250 I N 2.500 123.120 120.570 0.084 0.000 2.465 250 I HA 0.705 4.874 4.170 -0.000 0.000 0.291 250 I C 0.443 176.583 176.117 0.037 0.000 1.014 250 I CA -0.127 61.199 61.300 0.043 0.000 1.093 250 I CB 1.342 39.333 38.000 -0.016 0.000 1.267 250 I HN 0.739 nan 8.210 nan 0.000 0.431 251 G N 3.918 112.716 108.800 -0.003 0.000 3.414 251 G HA2 0.071 4.031 3.960 -0.000 0.000 0.196 251 G HA3 0.071 4.031 3.960 -0.000 0.000 0.196 251 G C 0.494 175.316 174.900 -0.129 0.000 1.486 251 G CA 0.298 45.390 45.100 -0.013 0.000 0.811 251 G HN 0.637 nan 8.290 nan 0.000 0.704 252 N N 1.559 120.109 118.700 -0.249 0.000 2.443 252 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 252 N C 1.634 176.611 175.510 -0.889 0.000 1.037 252 N CA 1.802 54.398 53.050 -0.757 0.000 0.896 252 N CB -0.430 37.712 38.487 -0.574 0.000 0.959 252 N HN 0.641 nan 8.380 nan 0.000 0.442 253 E N 1.217 121.159 120.200 -0.430 0.000 2.209 253 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 253 E C 1.561 177.985 176.600 -0.294 0.000 0.993 253 E CA 0.594 56.802 56.400 -0.320 0.000 0.819 253 E CB -0.460 29.102 29.700 -0.230 0.000 0.745 253 E HN 0.449 nan 8.360 nan 0.000 0.477 254 R N 0.322 120.651 120.500 -0.285 0.000 2.119 254 R HA -0.176 4.164 4.340 -0.000 0.000 0.246 254 R C 2.309 178.428 176.300 -0.301 0.000 1.146 254 R CA 2.407 58.386 56.100 -0.203 0.000 0.962 254 R CB -0.473 29.790 30.300 -0.061 0.000 0.863 254 R HN 0.438 nan 8.270 nan 0.000 0.442 255 F N -2.084 117.658 119.950 -0.346 0.000 2.717 255 F HA 0.348 4.875 4.527 -0.000 0.000 0.297 255 F C 1.846 177.666 175.800 0.034 0.000 1.113 255 F CA -0.473 57.326 58.000 -0.335 0.000 1.319 255 F CB -0.152 38.558 39.000 -0.484 0.000 1.097 255 F HN -0.309 nan 8.300 nan 0.000 0.595 256 R N 0.299 120.757 120.500 -0.070 0.000 2.115 256 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 256 R C 2.327 178.887 176.300 0.432 0.000 1.100 256 R CA 1.283 57.586 56.100 0.338 0.000 0.980 256 R CB -0.867 29.535 30.300 0.170 0.000 0.875 256 R HN 0.578 nan 8.270 nan 0.000 0.445 257 C N 1.617 121.040 119.300 0.204 0.000 2.442 257 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 257 C C -0.506 174.526 174.990 0.070 0.000 1.237 257 C CA 0.585 59.758 59.018 0.259 0.000 1.722 257 C CB -0.996 26.783 27.740 0.064 0.000 2.056 257 C HN 0.264 nan 8.230 nan 0.000 0.469 258 P HA -0.076 nan 4.420 nan 0.000 0.223 258 P C 1.203 178.387 177.300 -0.193 0.000 1.151 258 P CA 1.665 64.502 63.100 -0.438 0.000 0.787 258 P CB -0.332 30.791 31.700 -0.962 0.000 0.788 259 E N 0.576 120.717 120.200 -0.098 0.000 2.187 259 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 259 E C 1.642 177.971 176.600 -0.452 0.000 1.004 259 E CA 1.888 58.161 56.400 -0.212 0.000 0.813 259 E CB -1.379 28.117 29.700 -0.339 0.000 0.736 259 E HN 0.149 nan 8.360 nan 0.000 0.468 260 T N 0.713 114.997 114.554 -0.451 0.000 2.778 260 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 260 T C 1.737 176.223 174.700 -0.356 0.000 1.050 260 T CA 1.317 63.116 62.100 -0.502 0.000 1.137 260 T CB -0.257 68.401 68.868 -0.351 0.000 0.860 260 T HN 0.189 nan 8.240 nan 0.000 0.468 261 L N -0.607 120.440 121.223 -0.294 0.000 2.131 261 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 261 L C 1.909 178.492 176.870 -0.477 0.000 1.092 261 L CA 1.359 55.970 54.840 -0.381 0.000 0.759 261 L CB -0.464 41.314 42.059 -0.469 0.000 0.903 261 L HN 0.279 nan 8.230 nan 0.000 0.435 262 F N -1.264 118.547 119.950 -0.230 0.000 2.714 262 F HA 0.115 4.641 4.527 -0.000 0.000 0.294 262 F C 1.023 176.702 175.800 -0.202 0.000 1.120 262 F CA 0.070 57.972 58.000 -0.164 0.000 1.398 262 F CB 0.303 39.112 39.000 -0.318 0.000 1.120 262 F HN -0.030 nan 8.300 nan 0.000 0.589 263 Q N 0.213 119.849 119.800 -0.274 0.000 3.300 263 Q HA 0.200 4.540 4.340 -0.000 0.000 0.271 263 Q C -2.145 173.638 176.000 -0.362 0.000 0.926 263 Q CA -1.495 54.088 55.803 -0.368 0.000 0.788 263 Q CB 1.193 29.531 28.738 -0.667 0.000 1.385 263 Q HN -0.025 nan 8.270 nan 0.000 0.424 264 P HA -0.182 nan 4.420 nan 0.000 0.229 264 P C 1.095 178.341 177.300 -0.090 0.000 1.150 264 P CA 1.169 64.171 63.100 -0.163 0.000 0.765 264 P CB 0.193 31.816 31.700 -0.128 0.000 0.783 265 S N -2.250 113.430 115.700 -0.032 0.000 2.481 265 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 265 S C 1.802 176.472 174.600 0.118 0.000 0.996 265 S CA 0.350 58.574 58.200 0.040 0.000 0.942 265 S CB -1.697 61.538 63.200 0.059 0.000 0.768 265 S HN 0.141 nan 8.310 nan 0.000 0.520 266 F N 2.214 122.035 119.950 -0.216 0.000 2.192 266 F HA -0.079 4.447 4.527 -0.000 0.000 0.301 266 F C 1.899 177.490 175.800 -0.348 0.000 1.079 266 F CA 1.112 58.921 58.000 -0.318 0.000 1.303 266 F CB -0.220 38.448 39.000 -0.554 0.000 1.024 266 F HN 0.350 nan 8.300 nan 0.000 0.494 267 I N -3.019 117.482 120.570 -0.116 0.000 3.927 267 I HA 0.504 4.674 4.170 -0.000 0.000 0.332 267 I C 0.960 177.055 176.117 -0.037 0.000 1.485 267 I CA 0.299 61.541 61.300 -0.097 0.000 1.131 267 I CB 0.159 38.083 38.000 -0.127 0.000 1.092 267 I HN 0.067 nan 8.210 nan 0.000 0.410 268 G N 2.139 110.926 108.800 -0.022 0.000 2.225 268 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 268 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 268 G C -0.125 174.760 174.900 -0.025 0.000 1.060 268 G CA 0.078 45.170 45.100 -0.014 0.000 0.833 268 G HN 0.466 nan 8.290 nan 0.000 0.498 269 M N 0.166 119.743 119.600 -0.038 0.000 2.205 269 M HA 0.294 4.774 4.480 -0.000 0.000 0.344 269 M C 1.233 177.507 176.300 -0.044 0.000 1.085 269 M CA -0.751 54.520 55.300 -0.048 0.000 1.001 269 M CB 1.119 33.677 32.600 -0.070 0.000 1.626 269 M HN 0.069 nan 8.290 nan 0.000 0.442 270 E N 0.829 121.005 120.200 -0.041 0.000 2.331 270 E HA -0.043 4.307 4.350 -0.000 0.000 0.199 270 E C 0.192 176.766 176.600 -0.045 0.000 1.008 270 E CA 0.524 56.902 56.400 -0.036 0.000 0.843 270 E CB 0.047 29.727 29.700 -0.032 0.000 0.761 270 E HN 0.570 nan 8.360 nan 0.000 0.507 271 S N 0.529 116.193 115.700 -0.060 0.000 2.584 271 S HA 0.284 4.754 4.470 -0.000 0.000 0.270 271 S C 0.283 174.839 174.600 -0.074 0.000 1.346 271 S CA -0.307 57.850 58.200 -0.071 0.000 1.018 271 S CB 1.019 64.164 63.200 -0.091 0.000 0.899 271 S HN 0.298 nan 8.310 nan 0.000 0.542 272 A N 1.787 124.558 122.820 -0.080 0.000 2.425 272 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 272 A C 0.899 178.411 177.584 -0.119 0.000 1.077 272 A CA 0.010 51.987 52.037 -0.100 0.000 0.781 272 A CB -0.376 18.560 19.000 -0.108 0.000 1.020 272 A HN 0.890 nan 8.150 nan 0.000 0.494 273 G N -0.472 108.252 108.800 -0.127 0.000 2.599 273 G HA2 0.399 4.359 3.960 -0.000 0.000 0.264 273 G HA3 0.399 4.359 3.960 -0.000 0.000 0.264 273 G C 1.011 175.832 174.900 -0.133 0.000 1.200 273 G CA -0.033 45.026 45.100 -0.068 0.000 0.896 273 G HN 1.207 nan 8.290 nan 0.000 0.536 274 I N -1.366 119.110 120.570 -0.155 0.000 2.454 274 I HA -0.188 3.982 4.170 -0.000 0.000 0.254 274 I C 2.243 178.329 176.117 -0.051 0.000 1.156 274 I CA 1.746 62.938 61.300 -0.181 0.000 1.433 274 I CB -0.514 37.294 38.000 -0.321 0.000 1.082 274 I HN 0.648 nan 8.210 nan 0.000 0.432 275 H N 1.352 120.386 119.070 -0.060 0.000 2.389 275 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 275 H C 1.547 176.934 175.328 0.099 0.000 1.081 275 H CA 1.595 57.704 56.048 0.102 0.000 1.345 275 H CB -0.789 29.125 29.762 0.254 0.000 1.393 275 H HN 0.536 nan 8.280 nan 0.000 0.520 276 E N 0.572 120.385 120.200 -0.644 0.000 2.107 276 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 276 E C 2.294 178.837 176.600 -0.095 0.000 0.982 276 E CA 1.647 57.825 56.400 -0.369 0.000 0.809 276 E CB 0.133 29.566 29.700 -0.445 0.000 0.756 276 E HN 0.742 nan 8.360 nan 0.000 0.459 277 T N -1.551 112.936 114.554 -0.111 0.000 2.904 277 T HA -0.070 4.279 4.350 -0.000 0.000 0.267 277 T C 2.044 176.727 174.700 -0.028 0.000 1.059 277 T CA 1.328 63.391 62.100 -0.061 0.000 1.137 277 T CB -0.386 68.432 68.868 -0.083 0.000 0.879 277 T HN -0.064 nan 8.240 nan 0.000 0.467 278 T N 1.049 115.600 114.554 -0.006 0.000 2.643 278 T HA -0.080 4.270 4.350 -0.000 0.000 0.264 278 T C 1.461 176.166 174.700 0.007 0.000 1.045 278 T CA 1.594 63.698 62.100 0.007 0.000 1.155 278 T CB -0.764 68.134 68.868 0.050 0.000 0.863 278 T HN 0.531 nan 8.240 nan 0.000 0.420 279 Y N 2.329 122.606 120.300 -0.039 0.000 2.114 279 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 279 Y C 2.136 178.010 175.900 -0.044 0.000 1.165 279 Y CA 1.671 59.760 58.100 -0.019 0.000 1.148 279 Y CB -0.778 37.702 38.460 0.035 0.000 0.972 279 Y HN 0.269 nan 8.280 nan 0.000 0.504 280 N N -0.967 117.744 118.700 0.018 0.000 2.272 280 N HA -0.211 4.528 4.740 -0.000 0.000 0.185 280 N C 2.003 177.431 175.510 -0.136 0.000 1.014 280 N CA 0.999 54.009 53.050 -0.065 0.000 0.870 280 N CB -0.260 38.236 38.487 0.015 0.000 0.975 280 N HN 0.306 nan 8.380 nan 0.000 0.433 281 S N 0.769 116.396 115.700 -0.121 0.000 2.357 281 S HA 0.050 4.519 4.470 -0.000 0.000 0.221 281 S C 1.872 176.373 174.600 -0.164 0.000 1.031 281 S CA 0.482 58.616 58.200 -0.110 0.000 0.982 281 S CB -0.078 63.077 63.200 -0.077 0.000 0.853 281 S HN 0.188 nan 8.310 nan 0.000 0.458 282 I N 1.471 121.890 120.570 -0.251 0.000 2.264 282 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 282 I C 2.280 178.222 176.117 -0.291 0.000 1.111 282 I CA 1.065 62.168 61.300 -0.327 0.000 1.382 282 I CB -0.218 37.440 38.000 -0.569 0.000 1.060 282 I HN 0.349 nan 8.210 nan 0.000 0.418 283 M N -0.117 119.271 119.600 -0.353 0.000 2.476 283 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 283 M C 1.847 178.052 176.300 -0.157 0.000 1.079 283 M CA 1.384 56.512 55.300 -0.288 0.000 1.104 283 M CB -0.781 31.571 32.600 -0.412 0.000 1.409 283 M HN 0.113 nan 8.290 nan 0.000 0.467 284 K N -0.835 119.487 120.400 -0.130 0.000 2.487 284 K HA 0.056 4.375 4.320 -0.000 0.000 0.192 284 K C 0.104 176.668 176.600 -0.059 0.000 1.027 284 K CA -0.156 56.087 56.287 -0.072 0.000 1.054 284 K CB 0.221 32.694 32.500 -0.045 0.000 0.824 284 K HN 0.239 nan 8.250 nan 0.000 0.510 285 C N 1.216 120.464 119.300 -0.086 0.000 2.365 285 C HA 0.166 4.626 4.460 -0.000 0.000 0.349 285 C C 0.166 175.106 174.990 -0.083 0.000 1.191 285 C CA -1.497 57.472 59.018 -0.082 0.000 2.114 285 C CB 0.958 28.638 27.740 -0.100 0.000 2.367 285 C HN 0.433 nan 8.230 nan 0.000 0.530 286 D N 1.272 121.617 120.400 -0.092 0.000 2.752 286 D HA -0.108 4.532 4.640 -0.000 0.000 0.225 286 D C 0.988 177.240 176.300 -0.080 0.000 1.104 286 D CA 0.456 54.400 54.000 -0.094 0.000 0.832 286 D CB 0.361 41.075 40.800 -0.142 0.000 1.161 286 D HN 0.594 nan 8.370 nan 0.000 0.505 287 I N 3.193 123.732 120.570 -0.051 0.000 2.248 287 I HA -0.309 3.860 4.170 -0.000 0.000 0.248 287 I C 1.213 177.319 176.117 -0.018 0.000 1.107 287 I CA 1.328 62.613 61.300 -0.025 0.000 1.373 287 I CB 0.133 38.127 38.000 -0.010 0.000 1.055 287 I HN 0.367 nan 8.210 nan 0.000 0.418 288 D N 0.651 121.028 120.400 -0.038 0.000 2.309 288 D HA -0.135 4.504 4.640 -0.000 0.000 0.212 288 D C 1.815 178.098 176.300 -0.028 0.000 0.968 288 D CA 1.629 55.611 54.000 -0.029 0.000 0.882 288 D CB -0.063 40.711 40.800 -0.042 0.000 0.918 288 D HN 0.691 nan 8.370 nan 0.000 0.503 289 I N -3.226 117.305 120.570 -0.066 0.000 4.057 289 I HA 0.212 4.382 4.170 -0.000 0.000 0.334 289 I C 1.831 177.955 176.117 0.012 0.000 1.308 289 I CA -0.283 60.992 61.300 -0.041 0.000 1.125 289 I CB 0.322 38.207 38.000 -0.192 0.000 1.034 289 I HN -0.319 nan 8.210 nan 0.000 0.401 290 R N 1.844 122.350 120.500 0.010 0.000 2.105 290 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 290 R C 2.179 178.576 176.300 0.162 0.000 1.135 290 R CA 1.785 57.902 56.100 0.029 0.000 0.967 290 R CB -0.330 30.012 30.300 0.069 0.000 0.861 290 R HN 0.400 nan 8.270 nan 0.000 0.442 291 K N 0.634 121.141 120.400 0.178 0.000 2.074 291 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 291 K C 1.266 177.974 176.600 0.179 0.000 1.048 291 K CA 1.984 58.390 56.287 0.199 0.000 0.926 291 K CB 0.046 32.616 32.500 0.117 0.000 0.713 291 K HN 0.099 nan 8.250 nan 0.000 0.444 292 D N 0.252 120.731 120.400 0.132 0.000 2.234 292 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 292 D C 1.836 178.194 176.300 0.097 0.000 0.962 292 D CA 0.504 54.574 54.000 0.116 0.000 0.855 292 D CB 0.014 40.889 40.800 0.125 0.000 0.951 292 D HN 0.085 nan 8.370 nan 0.000 0.500 293 L N 0.190 121.449 121.223 0.059 0.000 2.017 293 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 293 L C 2.147 179.007 176.870 -0.018 0.000 1.073 293 L CA 1.489 56.315 54.840 -0.024 0.000 0.745 293 L CB -1.237 40.742 42.059 -0.134 0.000 0.894 293 L HN 0.096 nan 8.230 nan 0.000 0.432 294 Y N -0.623 119.702 120.300 0.042 0.000 2.274 294 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 294 Y C 2.304 178.233 175.900 0.049 0.000 1.145 294 Y CA 1.147 59.276 58.100 0.049 0.000 1.203 294 Y CB -0.598 37.893 38.460 0.051 0.000 0.984 294 Y HN 0.182 nan 8.280 nan 0.000 0.533 295 A N -0.829 122.111 122.820 0.200 0.000 2.251 295 A HA 0.107 4.427 4.320 -0.000 0.000 0.209 295 A C 0.500 178.140 177.584 0.092 0.000 1.187 295 A CA 0.205 52.319 52.037 0.129 0.000 0.823 295 A CB -0.264 18.798 19.000 0.104 0.000 0.846 295 A HN 0.349 nan 8.150 nan 0.000 0.486 296 N N 0.821 119.571 118.700 0.084 0.000 2.687 296 N HA 0.089 4.829 4.740 -0.000 0.000 0.275 296 N C -1.498 174.039 175.510 0.046 0.000 1.789 296 N CA -0.171 52.914 53.050 0.058 0.000 0.806 296 N CB 0.359 38.876 38.487 0.049 0.000 1.256 296 N HN 0.273 nan 8.380 nan 0.000 0.500 297 N N 0.478 119.212 118.700 0.057 0.000 2.415 297 N HA 0.170 4.910 4.740 -0.000 0.000 0.250 297 N C -0.433 175.103 175.510 0.043 0.000 1.127 297 N CA -0.005 53.074 53.050 0.048 0.000 0.945 297 N CB 1.064 39.594 38.487 0.073 0.000 1.196 297 N HN 0.031 nan 8.380 nan 0.000 0.499 298 V N 3.554 123.485 119.914 0.028 0.000 2.481 298 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 298 V C 0.305 176.413 176.094 0.022 0.000 1.042 298 V CA -0.584 61.731 62.300 0.025 0.000 0.928 298 V CB 1.360 33.192 31.823 0.015 0.000 0.986 298 V HN 0.562 nan 8.190 nan 0.000 0.462 299 M N 3.732 123.349 119.600 0.027 0.000 2.300 299 M HA 0.538 5.018 4.480 -0.000 0.000 0.348 299 M C -0.148 176.161 176.300 0.014 0.000 1.151 299 M CA 0.171 55.487 55.300 0.026 0.000 1.046 299 M CB 1.472 34.095 32.600 0.039 0.000 1.647 299 M HN 0.725 nan 8.290 nan 0.000 0.451 300 S N 1.439 117.144 115.700 0.008 0.000 2.564 300 S HA 0.903 5.373 4.470 -0.000 0.000 0.274 300 S C -0.505 174.089 174.600 -0.010 0.000 1.124 300 S CA 0.377 58.576 58.200 -0.001 0.000 0.869 300 S CB 1.938 65.138 63.200 0.000 0.000 1.105 300 S HN 1.255 nan 8.310 nan 0.000 0.472 301 G N 1.258 110.040 108.800 -0.029 0.000 2.712 301 G HA2 0.141 4.101 3.960 -0.000 0.000 0.686 301 G HA3 0.141 4.101 3.960 -0.000 0.000 0.686 301 G C 0.759 175.611 174.900 -0.079 0.000 1.181 301 G CA -0.059 45.016 45.100 -0.043 0.000 0.762 301 G HN 1.604 nan 8.290 nan 0.000 0.641 302 G N -0.537 108.198 108.800 -0.109 0.000 2.485 302 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.221 302 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.221 302 G C 1.701 176.508 174.900 -0.155 0.000 1.115 302 G CA 2.296 47.306 45.100 -0.151 0.000 0.751 302 G HN 1.275 nan 8.290 nan 0.000 0.567 303 T N 0.628 115.129 114.554 -0.088 0.000 3.085 303 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 303 T C 2.522 177.238 174.700 0.027 0.000 1.127 303 T CA 1.524 63.597 62.100 -0.045 0.000 1.103 303 T CB -0.205 68.690 68.868 0.045 0.000 0.921 303 T HN 0.554 nan 8.240 nan 0.000 0.510 304 T N -0.429 114.126 114.554 0.002 0.000 3.148 304 T HA 0.154 4.504 4.350 -0.000 0.000 0.253 304 T C 1.707 176.424 174.700 0.028 0.000 1.134 304 T CA 0.044 62.177 62.100 0.056 0.000 1.051 304 T CB -0.272 68.616 68.868 0.034 0.000 0.959 304 T HN 0.079 nan 8.240 nan 0.000 0.525 305 M N 0.672 120.212 119.600 -0.101 0.000 2.557 305 M HA 0.203 4.683 4.480 -0.000 0.000 0.259 305 M C -0.276 175.984 176.300 -0.067 0.000 1.086 305 M CA -0.155 55.074 55.300 -0.120 0.000 1.096 305 M CB -1.130 31.350 32.600 -0.199 0.000 1.424 305 M HN 0.303 nan 8.290 nan 0.000 0.488 306 Y N 1.740 122.075 120.300 0.060 0.000 2.802 306 Y HA -0.011 4.539 4.550 -0.000 0.000 0.333 306 Y C -1.655 174.314 175.900 0.115 0.000 1.244 306 Y CA -1.628 56.532 58.100 0.100 0.000 1.558 306 Y CB -1.004 37.529 38.460 0.122 0.000 1.233 306 Y HN 0.111 nan 8.280 nan 0.000 0.547 307 P HA 0.015 nan 4.420 nan 0.000 0.265 307 P C 0.933 178.365 177.300 0.219 0.000 1.187 307 P CA 1.713 64.928 63.100 0.191 0.000 0.766 307 P CB 0.624 32.420 31.700 0.161 0.000 0.820 308 G N 2.781 111.664 108.800 0.139 0.000 2.284 308 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.247 308 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.247 308 G C 1.067 176.044 174.900 0.128 0.000 1.012 308 G CA 0.273 45.444 45.100 0.117 0.000 0.618 308 G HN 0.556 nan 8.290 nan 0.000 0.521 309 I N 1.392 122.077 120.570 0.192 0.000 2.248 309 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 309 I C 2.988 179.220 176.117 0.192 0.000 1.107 309 I CA 2.457 63.900 61.300 0.237 0.000 1.373 309 I CB -0.224 37.949 38.000 0.289 0.000 1.055 309 I HN 0.455 nan 8.210 nan 0.000 0.418 310 A N 0.188 123.090 122.820 0.136 0.000 1.877 310 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 310 A C 1.999 179.634 177.584 0.084 0.000 1.186 310 A CA 2.071 54.172 52.037 0.107 0.000 0.620 310 A CB -0.792 18.256 19.000 0.080 0.000 0.822 310 A HN 0.514 nan 8.150 nan 0.000 0.443 311 D N -0.910 119.525 120.400 0.059 0.000 2.178 311 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 311 D C 2.083 178.386 176.300 0.004 0.000 0.980 311 D CA 0.698 54.714 54.000 0.027 0.000 0.842 311 D CB -0.200 40.605 40.800 0.009 0.000 0.948 311 D HN 0.229 nan 8.370 nan 0.000 0.472 312 R N 0.347 120.843 120.500 -0.006 0.000 2.057 312 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 312 R C 2.280 178.573 176.300 -0.011 0.000 1.136 312 R CA 0.484 56.515 56.100 -0.114 0.000 0.952 312 R CB -0.492 29.631 30.300 -0.295 0.000 0.848 312 R HN 0.160 nan 8.270 nan 0.000 0.430 313 M N 0.879 120.576 119.600 0.162 0.000 2.108 313 M HA -0.231 4.248 4.480 -0.000 0.000 0.257 313 M C 2.148 178.536 176.300 0.146 0.000 1.071 313 M CA 1.704 57.141 55.300 0.228 0.000 1.093 313 M CB -0.907 31.824 32.600 0.218 0.000 1.345 313 M HN 0.077 nan 8.290 nan 0.000 0.403 314 Q N 0.319 120.177 119.800 0.096 0.000 2.020 314 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 314 Q C 2.059 178.089 176.000 0.049 0.000 0.982 314 Q CA 2.090 57.938 55.803 0.075 0.000 0.838 314 Q CB -0.290 28.479 28.738 0.053 0.000 0.899 314 Q HN 0.435 nan 8.270 nan 0.000 0.423 315 K N -0.395 120.011 120.400 0.010 0.000 2.032 315 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 315 K C 1.842 178.438 176.600 -0.006 0.000 1.048 315 K CA 1.648 57.924 56.287 -0.018 0.000 0.927 315 K CB -0.040 32.423 32.500 -0.062 0.000 0.712 315 K HN 0.215 nan 8.250 nan 0.000 0.441 316 E N 0.553 120.750 120.200 -0.005 0.000 2.072 316 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 316 E C 2.138 178.818 176.600 0.134 0.000 0.985 316 E CA 0.957 57.377 56.400 0.033 0.000 0.801 316 E CB -0.233 29.467 29.700 -0.000 0.000 0.750 316 E HN 0.299 nan 8.360 nan 0.000 0.452 317 I N 1.145 121.818 120.570 0.170 0.000 2.252 317 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 317 I C 2.348 178.554 176.117 0.147 0.000 1.102 317 I CA 1.222 62.652 61.300 0.217 0.000 1.385 317 I CB -0.609 37.552 38.000 0.270 0.000 1.064 317 I HN 0.022 nan 8.210 nan 0.000 0.414 318 T N 0.552 115.158 114.554 0.086 0.000 2.653 318 T HA -0.283 4.066 4.350 -0.000 0.000 0.268 318 T C 2.030 176.735 174.700 0.008 0.000 1.035 318 T CA 1.767 63.883 62.100 0.028 0.000 1.154 318 T CB -0.531 68.345 68.868 0.013 0.000 0.862 318 T HN 0.475 nan 8.240 nan 0.000 0.441 319 A N 0.682 123.510 122.820 0.012 0.000 1.902 319 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 319 A C 2.267 179.829 177.584 -0.035 0.000 1.181 319 A CA 1.312 53.343 52.037 -0.010 0.000 0.623 319 A CB -0.745 18.251 19.000 -0.007 0.000 0.818 319 A HN 0.495 nan 8.150 nan 0.000 0.443 320 L N -1.065 120.133 121.223 -0.040 0.000 2.240 320 L HA 0.112 4.452 4.340 -0.000 0.000 0.211 320 L C 1.558 178.361 176.870 -0.111 0.000 1.106 320 L CA 0.328 55.050 54.840 -0.197 0.000 0.793 320 L CB -0.291 41.566 42.059 -0.336 0.000 0.927 320 L HN 0.420 nan 8.230 nan 0.000 0.446 321 A N -0.543 122.305 122.820 0.047 0.000 2.264 321 A HA 0.538 4.858 4.320 -0.000 0.000 0.304 321 A C -2.193 175.372 177.584 -0.032 0.000 1.100 321 A CA -1.351 50.722 52.037 0.060 0.000 0.839 321 A CB -0.291 18.573 19.000 -0.226 0.000 1.121 321 A HN -0.090 nan 8.150 nan 0.000 0.496 322 P HA -0.018 nan 4.420 nan 0.000 0.264 322 P C 1.035 178.290 177.300 -0.076 0.000 1.179 322 P CA 0.831 63.902 63.100 -0.048 0.000 0.763 322 P CB 0.594 32.265 31.700 -0.049 0.000 0.806 323 S N 0.972 116.646 115.700 -0.044 0.000 2.400 323 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 323 S C 1.416 175.988 174.600 -0.046 0.000 1.025 323 S CA 1.827 60.002 58.200 -0.040 0.000 0.993 323 S CB -1.425 61.761 63.200 -0.024 0.000 0.808 323 S HN 0.599 nan 8.310 nan 0.000 0.478 324 T N -1.704 112.822 114.554 -0.048 0.000 3.107 324 T HA 0.365 4.715 4.350 -0.000 0.000 0.249 324 T C 0.435 175.099 174.700 -0.060 0.000 1.096 324 T CA -0.323 61.752 62.100 -0.042 0.000 1.012 324 T CB -0.473 68.379 68.868 -0.026 0.000 0.977 324 T HN 0.283 nan 8.240 nan 0.000 0.527 325 M N 3.025 122.560 119.600 -0.109 0.000 2.303 325 M HA 0.280 4.760 4.480 -0.000 0.000 0.350 325 M C 0.067 176.299 176.300 -0.114 0.000 1.518 325 M CA -0.551 54.650 55.300 -0.165 0.000 1.070 325 M CB 0.342 32.706 32.600 -0.393 0.000 1.910 325 M HN 0.001 nan 8.290 nan 0.000 0.458 326 K N 5.531 125.901 120.400 -0.051 0.000 2.349 326 K HA 0.395 4.715 4.320 -0.000 0.000 0.289 326 K C -1.508 175.111 176.600 0.031 0.000 1.064 326 K CA 0.383 56.669 56.287 -0.003 0.000 0.947 326 K CB -0.144 32.369 32.500 0.022 0.000 1.007 326 K HN 0.730 nan 8.250 nan 0.000 0.478 327 I N 4.586 125.180 120.570 0.040 0.000 2.406 327 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 327 I C -0.075 176.097 176.117 0.092 0.000 0.999 327 I CA -0.605 60.754 61.300 0.099 0.000 1.124 327 I CB 1.695 39.753 38.000 0.097 0.000 1.289 327 I HN 0.437 nan 8.210 nan 0.000 0.441 328 K N 6.625 127.090 120.400 0.108 0.000 2.345 328 K HA 0.588 4.908 4.320 -0.000 0.000 0.255 328 K C -1.343 175.310 176.600 0.088 0.000 0.934 328 K CA -0.764 55.573 56.287 0.083 0.000 0.801 328 K CB 2.041 34.583 32.500 0.070 0.000 1.137 328 K HN 0.399 nan 8.250 nan 0.000 0.424 329 I N 5.429 126.045 120.570 0.076 0.000 2.355 329 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 329 I C -0.222 175.931 176.117 0.061 0.000 0.999 329 I CA -0.931 60.414 61.300 0.075 0.000 1.163 329 I CB 1.004 39.054 38.000 0.085 0.000 1.316 329 I HN 0.455 nan 8.210 nan 0.000 0.454 330 I N 5.684 126.287 120.570 0.054 0.000 2.307 330 I HA 0.434 4.603 4.170 -0.000 0.000 0.289 330 I C 0.621 176.764 176.117 0.043 0.000 1.021 330 I CA 0.004 61.331 61.300 0.045 0.000 1.224 330 I CB 1.429 39.453 38.000 0.040 0.000 1.376 330 I HN 0.649 nan 8.210 nan 0.000 0.470 331 A N 8.041 130.886 122.820 0.042 0.000 2.786 331 A HA 0.704 5.024 4.320 -0.000 0.000 0.346 331 A C -2.487 175.116 177.584 0.031 0.000 1.265 331 A CA -1.405 50.656 52.037 0.039 0.000 0.858 331 A CB -0.458 18.571 19.000 0.048 0.000 1.118 331 A HN 0.406 nan 8.150 nan 0.000 0.482 332 P HA 0.124 nan 4.420 nan 0.000 0.268 332 P C -1.757 175.557 177.300 0.023 0.000 1.204 332 P CA -0.993 62.124 63.100 0.030 0.000 0.768 332 P CB 0.644 32.365 31.700 0.035 0.000 0.842 333 P HA -0.199 nan 4.420 nan 0.000 0.217 333 P C 0.744 178.052 177.300 0.013 0.000 1.148 333 P CA 1.613 64.725 63.100 0.019 0.000 0.828 333 P CB 0.029 31.745 31.700 0.027 0.000 0.783 334 E N 0.878 121.097 120.200 0.033 0.000 2.423 334 E HA -0.021 4.329 4.350 -0.000 0.000 0.198 334 E C 1.394 178.004 176.600 0.015 0.000 1.038 334 E CA -0.261 56.171 56.400 0.053 0.000 1.011 334 E CB -0.618 29.155 29.700 0.122 0.000 1.118 334 E HN 0.361 nan 8.360 nan 0.000 0.451 335 R N 1.016 121.497 120.500 -0.031 0.000 2.316 335 R HA 0.053 4.393 4.340 -0.000 0.000 0.202 335 R C 1.387 177.620 176.300 -0.112 0.000 1.029 335 R CA 0.299 56.377 56.100 -0.037 0.000 1.018 335 R CB -0.240 30.048 30.300 -0.021 0.000 0.888 335 R HN -0.039 nan 8.270 nan 0.000 0.471 336 K N 0.105 120.338 120.400 -0.278 0.000 2.280 336 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 336 K C 0.155 176.483 176.600 -0.453 0.000 1.047 336 K CA 1.247 57.231 56.287 -0.506 0.000 0.942 336 K CB 0.069 32.005 32.500 -0.940 0.000 0.739 336 K HN 0.337 nan 8.250 nan 0.000 0.457 337 Y N -1.185 119.136 120.300 0.036 0.000 2.707 337 Y HA 0.233 4.782 4.550 -0.000 0.000 0.249 337 Y C 1.611 177.594 175.900 0.138 0.000 1.166 337 Y CA -0.614 57.536 58.100 0.084 0.000 1.184 337 Y CB 0.334 38.827 38.460 0.055 0.000 1.240 337 Y HN -0.123 nan 8.280 nan 0.000 0.547 338 S N 0.080 115.888 115.700 0.179 0.000 2.353 338 S HA -0.185 4.284 4.470 -0.000 0.000 0.222 338 S C 2.196 176.874 174.600 0.131 0.000 1.035 338 S CA 1.923 60.203 58.200 0.134 0.000 1.025 338 S CB -0.440 62.798 63.200 0.064 0.000 0.902 338 S HN 0.283 nan 8.310 nan 0.000 0.440 339 V N 0.144 120.128 119.914 0.117 0.000 2.252 339 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 339 V C 1.852 178.015 176.094 0.115 0.000 1.056 339 V CA 2.150 64.500 62.300 0.083 0.000 1.022 339 V CB -0.887 30.982 31.823 0.077 0.000 0.641 339 V HN 0.679 nan 8.190 nan 0.000 0.445 340 W N 0.386 121.716 121.300 0.050 0.000 2.335 340 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 340 W C 2.308 178.841 176.519 0.023 0.000 1.213 340 W CA 2.052 59.418 57.345 0.035 0.000 1.274 340 W CB -0.236 29.246 29.460 0.036 0.000 1.148 340 W HN 0.181 nan 8.180 nan 0.000 0.498 341 I N 0.381 121.158 120.570 0.345 0.000 2.163 341 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 341 I C 2.708 178.795 176.117 -0.051 0.000 1.085 341 I CA 1.609 63.019 61.300 0.183 0.000 1.347 341 I CB -1.374 36.766 38.000 0.234 0.000 1.044 341 I HN 0.172 nan 8.210 nan 0.000 0.408 342 G N 0.628 109.414 108.800 -0.022 0.000 2.513 342 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 342 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 342 G C 1.716 176.523 174.900 -0.154 0.000 1.160 342 G CA 1.033 46.107 45.100 -0.043 0.000 0.767 342 G HN 0.514 nan 8.290 nan 0.000 0.571 343 G N 0.130 108.773 108.800 -0.262 0.000 2.418 343 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 343 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 343 G C 2.096 176.692 174.900 -0.507 0.000 1.158 343 G CA 1.613 46.483 45.100 -0.384 0.000 0.771 343 G HN 0.524 nan 8.290 nan 0.000 0.545 344 S N 0.156 115.440 115.700 -0.693 0.000 2.370 344 S HA -0.084 4.385 4.470 -0.000 0.000 0.226 344 S C 2.408 176.824 174.600 -0.307 0.000 1.033 344 S CA 1.247 59.099 58.200 -0.580 0.000 1.011 344 S CB -0.277 62.541 63.200 -0.637 0.000 0.852 344 S HN 0.388 nan 8.310 nan 0.000 0.457 345 I N 0.824 121.245 120.570 -0.248 0.000 2.202 345 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 345 I C 2.354 178.305 176.117 -0.278 0.000 1.091 345 I CA 0.851 62.037 61.300 -0.190 0.000 1.368 345 I CB -0.442 37.483 38.000 -0.125 0.000 1.058 345 I HN 0.324 nan 8.210 nan 0.000 0.410 346 L N 1.525 122.526 121.223 -0.369 0.000 2.083 346 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 346 L C 2.394 178.686 176.870 -0.962 0.000 1.083 346 L CA 2.107 56.594 54.840 -0.588 0.000 0.752 346 L CB -0.740 40.976 42.059 -0.571 0.000 0.899 346 L HN 0.183 nan 8.230 nan 0.000 0.433 347 A N -2.140 120.191 122.820 -0.814 0.000 2.167 347 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 347 A C 2.186 179.674 177.584 -0.160 0.000 1.151 347 A CA 1.196 52.817 52.037 -0.695 0.000 0.735 347 A CB -0.444 18.411 19.000 -0.242 0.000 0.802 347 A HN 0.493 nan 8.150 nan 0.000 0.467 348 S N -0.298 115.301 115.700 -0.168 0.000 2.548 348 S HA 0.268 4.737 4.470 -0.000 0.000 0.215 348 S C 0.524 175.113 174.600 -0.018 0.000 0.976 348 S CA -0.290 57.892 58.200 -0.030 0.000 0.908 348 S CB -0.185 62.992 63.200 -0.039 0.000 0.781 348 S HN 0.470 nan 8.310 nan 0.000 0.519 349 L N 2.507 123.681 121.223 -0.081 0.000 2.416 349 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 349 L C 1.764 178.648 176.870 0.023 0.000 1.161 349 L CA -0.427 54.382 54.840 -0.052 0.000 0.845 349 L CB 0.619 42.610 42.059 -0.113 0.000 1.119 349 L HN 0.267 nan 8.230 nan 0.000 0.464 350 S N 0.083 115.791 115.700 0.013 0.000 2.402 350 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 350 S C 1.564 176.180 174.600 0.027 0.000 1.030 350 S CA 1.665 59.884 58.200 0.030 0.000 1.003 350 S CB -0.718 62.489 63.200 0.012 0.000 0.813 350 S HN 0.882 nan 8.310 nan 0.000 0.477 351 T N -2.539 112.016 114.554 0.002 0.000 3.100 351 T HA 0.224 4.574 4.350 -0.000 0.000 0.253 351 T C 1.135 175.809 174.700 -0.043 0.000 1.118 351 T CA 0.012 62.099 62.100 -0.022 0.000 1.058 351 T CB -0.521 68.323 68.868 -0.040 0.000 0.953 351 T HN 0.331 nan 8.240 nan 0.000 0.515 352 F N 1.732 121.539 119.950 -0.238 0.000 2.416 352 F HA 0.228 4.755 4.527 -0.000 0.000 0.296 352 F C 2.446 177.915 175.800 -0.552 0.000 1.099 352 F CA 0.238 57.968 58.000 -0.450 0.000 1.427 352 F CB -0.289 38.395 39.000 -0.526 0.000 1.079 352 F HN 0.148 nan 8.300 nan 0.000 0.536 353 Q N 0.188 119.864 119.800 -0.207 0.000 2.173 353 Q HA -0.336 4.004 4.340 -0.000 0.000 0.208 353 Q C 1.871 177.805 176.000 -0.111 0.000 0.989 353 Q CA 2.272 58.075 55.803 -0.000 0.000 0.872 353 Q CB -0.183 28.648 28.738 0.155 0.000 0.909 353 Q HN 0.459 nan 8.270 nan 0.000 0.420 354 Q N -0.697 118.994 119.800 -0.182 0.000 2.364 354 Q HA -0.017 4.322 4.340 -0.000 0.000 0.207 354 Q C 1.534 177.404 176.000 -0.216 0.000 0.970 354 Q CA 1.240 56.964 55.803 -0.132 0.000 0.888 354 Q CB 0.167 28.849 28.738 -0.093 0.000 0.951 354 Q HN 0.471 nan 8.270 nan 0.000 0.469 355 M N -1.946 117.333 119.600 -0.534 0.000 2.492 355 M HA 0.087 4.566 4.480 -0.000 0.000 0.255 355 M C -0.425 175.597 176.300 -0.463 0.000 1.139 355 M CA -0.141 54.819 55.300 -0.566 0.000 1.096 355 M CB 0.326 32.402 32.600 -0.874 0.000 1.360 355 M HN 0.089 nan 8.290 nan 0.000 0.480 356 W N 1.961 123.011 121.300 -0.417 0.000 2.314 356 W HA 0.059 4.719 4.660 -0.001 0.000 0.339 356 W C -0.174 176.362 176.519 0.029 0.000 1.293 356 W CA -0.509 56.741 57.345 -0.158 0.000 1.288 356 W CB -0.074 29.310 29.460 -0.126 0.000 1.186 356 W HN 0.021 nan 8.180 nan 0.000 0.566 357 I N 3.945 124.764 120.570 0.416 0.000 2.337 357 I HA 0.067 4.236 4.170 -0.000 0.000 0.291 357 I C 1.074 177.432 176.117 0.403 0.000 1.046 357 I CA -0.305 61.203 61.300 0.347 0.000 1.324 357 I CB 0.097 38.315 38.000 0.364 0.000 1.409 357 I HN 0.383 nan 8.210 nan 0.000 0.494 358 T N 2.579 117.274 114.554 0.235 0.000 2.816 358 T HA 0.206 4.556 4.350 -0.000 0.000 0.282 358 T C 1.127 175.822 174.700 -0.007 0.000 0.993 358 T CA -0.675 61.520 62.100 0.158 0.000 0.994 358 T CB 1.528 70.443 68.868 0.078 0.000 1.025 358 T HN 0.466 nan 8.240 nan 0.000 0.529 359 K N 0.069 120.458 120.400 -0.018 0.000 2.026 359 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 359 K C 2.317 178.788 176.600 -0.214 0.000 1.048 359 K CA 1.504 57.645 56.287 -0.244 0.000 0.929 359 K CB -0.472 32.034 32.500 0.010 0.000 0.713 359 K HN 0.809 nan 8.250 nan 0.000 0.439 360 Q N 0.748 120.493 119.800 -0.091 0.000 2.002 360 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 360 Q C 1.839 177.790 176.000 -0.082 0.000 0.988 360 Q CA 1.894 57.656 55.803 -0.069 0.000 0.843 360 Q CB -0.003 28.714 28.738 -0.036 0.000 0.908 360 Q HN 0.340 nan 8.270 nan 0.000 0.420 361 E N -0.674 119.489 120.200 -0.061 0.000 2.147 361 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 361 E C 1.706 178.259 176.600 -0.078 0.000 1.005 361 E CA 1.495 57.867 56.400 -0.047 0.000 0.810 361 E CB -0.268 29.435 29.700 0.005 0.000 0.736 361 E HN 0.421 nan 8.360 nan 0.000 0.460 362 Y N 2.032 122.143 120.300 -0.315 0.000 2.133 362 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 362 Y C 1.389 177.147 175.900 -0.237 0.000 1.134 362 Y CA 1.609 59.483 58.100 -0.377 0.000 1.133 362 Y CB -0.000 37.911 38.460 -0.915 0.000 0.987 362 Y HN -0.078 nan 8.280 nan 0.000 0.502 363 D N 0.570 120.819 120.400 -0.252 0.000 2.368 363 D HA -0.090 4.550 4.640 -0.000 0.000 0.250 363 D C 0.721 176.901 176.300 -0.201 0.000 1.142 363 D CA 0.925 54.784 54.000 -0.234 0.000 0.925 363 D CB -0.229 40.508 40.800 -0.105 0.000 0.896 363 D HN 0.651 nan 8.370 nan 0.000 0.525 364 E N -0.943 119.132 120.200 -0.208 0.000 2.641 364 E HA 0.394 4.744 4.350 -0.000 0.000 0.224 364 E C 0.061 176.576 176.600 -0.142 0.000 0.951 364 E CA -0.176 56.139 56.400 -0.142 0.000 1.102 364 E CB 1.310 30.955 29.700 -0.092 0.000 1.091 364 E HN 0.109 nan 8.360 nan 0.000 0.507 365 A N 0.252 122.951 122.820 -0.202 0.000 2.610 365 A HA 0.632 4.951 4.320 -0.000 0.000 0.291 365 A C -0.381 177.077 177.584 -0.210 0.000 1.086 365 A CA -0.364 51.579 52.037 -0.157 0.000 0.677 365 A CB 0.966 19.914 19.000 -0.087 0.000 1.278 365 A HN 0.075 nan 8.150 nan 0.000 0.414 366 G N 1.802 110.527 108.800 -0.125 0.000 2.367 366 G HA2 0.439 4.399 3.960 -0.000 0.000 0.282 366 G HA3 0.439 4.399 3.960 -0.000 0.000 0.282 366 G C -1.041 173.844 174.900 -0.024 0.000 1.140 366 G CA -0.292 44.754 45.100 -0.091 0.000 1.088 366 G HN 0.503 nan 8.290 nan 0.000 0.431 367 P HA -0.395 nan 4.420 nan 0.000 0.232 367 P C 1.257 178.653 177.300 0.159 0.000 0.768 367 P CA 2.067 65.304 63.100 0.229 0.000 1.075 367 P CB -0.391 31.480 31.700 0.285 0.000 0.715 368 S N 0.000 115.766 115.700 0.110 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.246 58.200 0.076 0.000 1.107 368 S CB 0.000 63.224 63.200 0.041 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517