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 1dih_1_A DATA FIRST_RESID 2 DATA SEQUENCE HDANIRVAIA GAGGRMGRQL IQAALALEGV QLGAALEREG SSLLGSDAGE DATA SEQUENCE LAGAGKTGVT VQSSLDAVKD DFDVFIDFTR PEGTLNHLAF CRQHGKGMVI DATA SEQUENCE GTTGFDEAGK QAIRDAAADI AIVFAANFSV GVNVMLKLLE KAAKVMGDYT DATA SEQUENCE DIEIIEAHHR HKVDAPSGTA LAMGEAIAHA LDKDLKDCAV YSREGHTGER DATA SEQUENCE VPGTIGFATV RAGDIVGEHT AMFADIGERL EITHKASSRM TFANGAVRSA DATA SEQUENCE LWLSGKESGL FDMRDVLDLN NL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.334 175.328 0.011 0.000 0.993 2 H CA 0.000 56.052 56.048 0.007 0.000 1.023 2 H CB 0.000 29.768 29.762 0.009 0.000 1.292 3 D N -0.860 119.549 120.400 0.015 0.000 4.874 3 D HA 0.530 5.142 4.640 -0.047 0.000 0.228 3 D C 0.345 176.657 176.300 0.020 0.000 1.423 3 D CA 1.203 55.214 54.000 0.019 0.000 1.130 3 D CB -1.982 38.828 40.800 0.016 0.000 0.564 3 D HN 2.609 nan 8.370 nan 0.000 0.272 4 A N 2.157 124.992 122.820 0.024 0.000 2.580 4 A HA 0.723 5.015 4.320 -0.047 0.000 0.301 4 A C 0.979 178.581 177.584 0.029 0.000 1.054 4 A CA 0.575 52.627 52.037 0.024 0.000 0.751 4 A CB 0.151 19.165 19.000 0.023 0.000 1.275 4 A HN 1.317 nan 8.150 nan 0.000 0.403 5 N N -0.779 117.936 118.700 0.025 0.000 2.305 5 N HA -0.301 4.411 4.740 -0.047 0.000 0.176 5 N C 0.665 176.196 175.510 0.035 0.000 0.748 5 N CA 2.577 55.642 53.050 0.026 0.000 0.932 5 N CB -0.311 38.187 38.487 0.018 0.000 1.002 5 N HN 0.796 nan 8.380 nan 0.000 1.037 6 I N -0.651 119.945 120.570 0.044 0.000 2.474 6 I HA 0.487 4.629 4.170 -0.047 0.000 0.294 6 I C -0.111 176.049 176.117 0.072 0.000 1.005 6 I CA -0.585 60.751 61.300 0.060 0.000 1.113 6 I CB 1.421 39.460 38.000 0.065 0.000 1.289 6 I HN -0.052 nan 8.210 nan 0.000 0.436 7 R N 5.814 126.373 120.500 0.097 0.000 2.338 7 R HA 0.839 5.151 4.340 -0.047 0.000 0.317 7 R C -1.861 174.546 176.300 0.178 0.000 0.968 7 R CA -0.517 55.657 56.100 0.123 0.000 0.849 7 R CB 1.445 31.816 30.300 0.118 0.000 1.128 7 R HN 0.558 nan 8.270 nan 0.000 0.448 8 V N 1.562 121.555 119.914 0.132 0.000 2.531 8 V HA 0.811 4.903 4.120 -0.047 0.000 0.301 8 V C -0.375 175.697 176.094 -0.036 0.000 1.034 8 V CA -0.685 61.654 62.300 0.066 0.000 0.865 8 V CB 1.844 33.675 31.823 0.013 0.000 0.995 8 V HN 1.222 nan 8.190 nan 0.000 0.424 9 A N 6.549 129.231 122.820 -0.230 0.000 2.317 9 A HA 0.890 5.182 4.320 -0.047 0.000 0.327 9 A C -1.068 176.097 177.584 -0.698 0.000 1.178 9 A CA -0.461 51.261 52.037 -0.525 0.000 0.817 9 A CB 0.899 19.234 19.000 -1.108 0.000 1.189 9 A HN 0.560 nan 8.150 nan 0.000 0.489 10 I N 2.281 122.510 120.570 -0.569 0.000 2.420 10 I HA 0.459 4.601 4.170 -0.047 0.000 0.282 10 I C 0.776 176.596 176.117 -0.494 0.000 1.019 10 I CA -0.834 60.165 61.300 -0.501 0.000 1.130 10 I CB 0.318 38.143 38.000 -0.291 0.000 1.262 10 I HN 0.726 nan 8.210 nan 0.000 0.454 11 A N 3.884 126.322 122.820 -0.636 0.000 2.296 11 A HA 0.654 4.945 4.320 -0.047 0.000 0.264 11 A C 1.247 178.735 177.584 -0.160 0.000 1.097 11 A CA 0.310 52.118 52.037 -0.382 0.000 0.811 11 A CB -0.072 18.681 19.000 -0.411 0.000 1.072 11 A HN 1.469 nan 8.150 nan 0.000 0.495 12 G N -1.576 107.193 108.800 -0.052 0.000 2.153 12 G HA2 0.016 3.948 3.960 -0.047 0.000 0.252 12 G HA3 0.016 3.948 3.960 -0.047 0.000 0.252 12 G C 1.175 176.052 174.900 -0.038 0.000 0.994 12 G CA 1.251 46.347 45.100 -0.007 0.000 0.698 12 G HN 2.052 nan 8.290 nan 0.000 0.521 13 A N -0.342 122.438 122.820 -0.067 0.000 1.985 13 A HA 0.084 4.375 4.320 -0.047 0.000 0.223 13 A C 2.493 180.048 177.584 -0.048 0.000 1.189 13 A CA 2.419 54.414 52.037 -0.071 0.000 0.658 13 A CB -0.566 18.385 19.000 -0.082 0.000 0.820 13 A HN 1.872 nan 8.150 nan 0.000 0.464 14 G N -1.317 107.464 108.800 -0.031 0.000 3.434 14 G HA2 0.457 4.389 3.960 -0.047 0.000 0.258 14 G HA3 0.457 4.389 3.960 -0.047 0.000 0.258 14 G C 0.533 175.422 174.900 -0.019 0.000 1.128 14 G CA 0.554 45.640 45.100 -0.024 0.000 0.792 14 G HN 0.766 nan 8.290 nan 0.000 0.539 15 G N -0.339 108.449 108.800 -0.019 0.000 2.522 15 G HA2 0.377 4.308 3.960 -0.047 0.000 0.304 15 G HA3 0.377 4.308 3.960 -0.047 0.000 0.304 15 G C 0.921 175.813 174.900 -0.014 0.000 1.210 15 G CA -0.735 44.360 45.100 -0.008 0.000 0.960 15 G HN 0.231 nan 8.290 nan 0.000 0.497 16 R N -0.507 119.992 120.500 -0.001 0.000 2.096 16 R HA -0.118 4.193 4.340 -0.047 0.000 0.240 16 R C 2.441 178.733 176.300 -0.013 0.000 1.139 16 R CA 1.444 57.544 56.100 0.000 0.000 0.952 16 R CB -0.250 30.058 30.300 0.013 0.000 0.854 16 R HN 0.373 nan 8.270 nan 0.000 0.436 17 M N -0.251 119.337 119.600 -0.020 0.000 2.287 17 M HA 0.049 4.500 4.480 -0.047 0.000 0.266 17 M C 2.433 178.643 176.300 -0.150 0.000 1.079 17 M CA 1.235 56.477 55.300 -0.097 0.000 1.146 17 M CB -1.115 31.407 32.600 -0.131 0.000 1.374 17 M HN 0.321 nan 8.290 nan 0.000 0.435 18 G N 0.890 109.629 108.800 -0.102 0.000 2.513 18 G HA2 -0.356 3.576 3.960 -0.047 0.000 0.219 18 G HA3 -0.356 3.576 3.960 -0.047 0.000 0.219 18 G C 1.791 176.626 174.900 -0.108 0.000 1.160 18 G CA 2.489 47.522 45.100 -0.112 0.000 0.767 18 G HN 0.505 nan 8.290 nan 0.000 0.571 19 R N 0.234 120.688 120.500 -0.077 0.000 2.097 19 R HA -0.129 4.182 4.340 -0.047 0.000 0.236 19 R C 2.542 178.796 176.300 -0.077 0.000 1.135 19 R CA 2.280 58.341 56.100 -0.065 0.000 0.934 19 R CB -1.494 28.780 30.300 -0.043 0.000 0.846 19 R HN 0.565 nan 8.270 nan 0.000 0.431 20 Q N 0.478 120.228 119.800 -0.084 0.000 2.061 20 Q HA -0.072 4.240 4.340 -0.047 0.000 0.204 20 Q C 2.498 178.422 176.000 -0.127 0.000 0.984 20 Q CA 1.643 57.391 55.803 -0.091 0.000 0.846 20 Q CB -0.380 28.307 28.738 -0.085 0.000 0.902 20 Q HN 0.601 nan 8.270 nan 0.000 0.421 21 L N 0.290 121.400 121.223 -0.189 0.000 2.189 21 L HA -0.226 4.086 4.340 -0.047 0.000 0.214 21 L C 2.353 179.132 176.870 -0.151 0.000 1.097 21 L CA 0.806 55.512 54.840 -0.224 0.000 0.764 21 L CB -0.411 41.461 42.059 -0.313 0.000 0.900 21 L HN 0.174 nan 8.230 nan 0.000 0.436 22 I N -0.760 119.737 120.570 -0.121 0.000 2.193 22 I HA -0.289 3.853 4.170 -0.047 0.000 0.240 22 I C 2.652 178.728 176.117 -0.068 0.000 1.084 22 I CA 1.303 62.549 61.300 -0.090 0.000 1.365 22 I CB -0.273 37.682 38.000 -0.076 0.000 1.064 22 I HN 0.303 nan 8.210 nan 0.000 0.410 23 Q N 0.814 120.577 119.800 -0.062 0.000 2.170 23 Q HA -0.183 4.128 4.340 -0.047 0.000 0.203 23 Q C 2.328 178.300 176.000 -0.046 0.000 0.976 23 Q CA 1.602 57.377 55.803 -0.047 0.000 0.858 23 Q CB -0.525 28.188 28.738 -0.041 0.000 0.907 23 Q HN 0.570 nan 8.270 nan 0.000 0.433 24 A N 1.804 124.587 122.820 -0.061 0.000 1.873 24 A HA -0.045 4.247 4.320 -0.047 0.000 0.215 24 A C 2.436 179.994 177.584 -0.043 0.000 1.186 24 A CA 1.579 53.583 52.037 -0.054 0.000 0.616 24 A CB -0.793 18.163 19.000 -0.074 0.000 0.823 24 A HN 0.416 nan 8.150 nan 0.000 0.442 25 A N -0.192 122.595 122.820 -0.054 0.000 1.877 25 A HA -0.036 4.255 4.320 -0.047 0.000 0.216 25 A C 2.182 179.752 177.584 -0.024 0.000 1.186 25 A CA 1.431 53.444 52.037 -0.040 0.000 0.620 25 A CB -0.659 18.306 19.000 -0.057 0.000 0.822 25 A HN 0.461 nan 8.150 nan 0.000 0.443 26 L N -0.804 120.402 121.223 -0.029 0.000 1.990 26 L HA -0.296 4.015 4.340 -0.047 0.000 0.213 26 L C 3.159 180.021 176.870 -0.012 0.000 1.072 26 L CA 1.597 56.426 54.840 -0.019 0.000 0.755 26 L CB -0.709 41.336 42.059 -0.023 0.000 0.889 26 L HN 0.490 nan 8.230 nan 0.000 0.432 27 A N -0.558 122.253 122.820 -0.016 0.000 1.873 27 A HA -0.129 4.163 4.320 -0.047 0.000 0.215 27 A C 1.445 179.028 177.584 -0.002 0.000 1.186 27 A CA 0.533 52.564 52.037 -0.010 0.000 0.616 27 A CB -0.603 18.389 19.000 -0.013 0.000 0.823 27 A HN 0.305 nan 8.150 nan 0.000 0.442 28 L N 1.692 122.915 121.223 -0.000 0.000 2.562 28 L HA 0.055 4.367 4.340 -0.047 0.000 0.271 28 L C 0.459 177.338 176.870 0.016 0.000 1.167 28 L CA -0.113 54.733 54.840 0.010 0.000 0.917 28 L CB 0.136 42.204 42.059 0.015 0.000 1.187 28 L HN 0.630 nan 8.230 nan 0.000 0.482 29 E N 4.691 124.902 120.200 0.018 0.000 2.558 29 E HA 0.103 4.425 4.350 -0.047 0.000 0.255 29 E C 0.967 177.582 176.600 0.026 0.000 0.968 29 E CA 0.873 57.285 56.400 0.020 0.000 0.939 29 E CB 0.277 29.988 29.700 0.018 0.000 0.921 29 E HN 0.896 nan 8.360 nan 0.000 0.477 30 G N 2.342 111.157 108.800 0.025 0.000 2.194 30 G HA2 -0.261 3.671 3.960 -0.047 0.000 0.236 30 G HA3 -0.261 3.671 3.960 -0.047 0.000 0.236 30 G C 0.001 174.923 174.900 0.036 0.000 0.987 30 G CA 0.042 45.160 45.100 0.030 0.000 0.635 30 G HN 1.255 nan 8.290 nan 0.000 0.520 31 V N -1.315 118.619 119.914 0.033 0.000 2.540 31 V HA 0.870 4.962 4.120 -0.047 0.000 0.302 31 V C -0.497 175.614 176.094 0.028 0.000 1.035 31 V CA -0.193 62.129 62.300 0.037 0.000 0.873 31 V CB 1.893 33.738 31.823 0.037 0.000 0.992 31 V HN 0.692 nan 8.190 nan 0.000 0.428 32 Q N 4.581 124.402 119.800 0.034 0.000 2.356 32 Q HA 0.456 4.768 4.340 -0.047 0.000 0.270 32 Q C -1.165 174.854 176.000 0.031 0.000 1.058 32 Q CA -0.924 54.896 55.803 0.028 0.000 0.802 32 Q CB 2.388 31.146 28.738 0.033 0.000 1.303 32 Q HN 1.030 nan 8.270 nan 0.000 0.444 33 L N 5.311 126.543 121.223 0.015 0.000 2.699 33 L HA 0.033 4.345 4.340 -0.047 0.000 0.283 33 L C 1.129 178.019 176.870 0.033 0.000 1.166 33 L CA 0.641 55.485 54.840 0.006 0.000 1.043 33 L CB -0.281 41.770 42.059 -0.012 0.000 1.369 33 L HN 1.067 nan 8.230 nan 0.000 0.462 34 G N 3.975 112.815 108.800 0.066 0.000 2.701 34 G HA2 -0.051 3.880 3.960 -0.047 0.000 0.215 34 G HA3 -0.051 3.880 3.960 -0.047 0.000 0.215 34 G C 0.441 175.418 174.900 0.129 0.000 1.297 34 G CA 0.733 45.917 45.100 0.140 0.000 0.807 34 G HN 0.709 nan 8.290 nan 0.000 0.608 35 A N -1.846 121.028 122.820 0.089 0.000 2.532 35 A HA 0.840 5.131 4.320 -0.047 0.000 0.290 35 A C -0.827 176.711 177.584 -0.077 0.000 1.143 35 A CA 0.099 52.164 52.037 0.047 0.000 0.728 35 A CB 1.547 20.631 19.000 0.140 0.000 1.317 35 A HN 1.609 nan 8.150 nan 0.000 0.414 36 A N 0.817 123.598 122.820 -0.065 0.000 2.522 36 A HA 0.620 4.912 4.320 -0.047 0.000 0.285 36 A C -1.098 176.436 177.584 -0.082 0.000 1.198 36 A CA -0.249 51.726 52.037 -0.103 0.000 0.742 36 A CB 0.053 19.012 19.000 -0.068 0.000 1.176 36 A HN 0.674 nan 8.150 nan 0.000 0.444 37 L N 1.371 122.521 121.223 -0.122 0.000 2.421 37 L HA 0.674 4.986 4.340 -0.047 0.000 0.263 37 L C 0.652 177.494 176.870 -0.045 0.000 1.122 37 L CA 0.304 55.104 54.840 -0.067 0.000 0.804 37 L CB 0.734 42.753 42.059 -0.067 0.000 1.150 37 L HN 0.663 nan 8.230 nan 0.000 0.457 38 E N 0.440 120.635 120.200 -0.009 0.000 2.458 38 E HA 0.394 4.715 4.350 -0.047 0.000 0.278 38 E C -1.197 175.417 176.600 0.024 0.000 1.004 38 E CA -0.904 55.499 56.400 0.004 0.000 0.823 38 E CB 2.117 31.816 29.700 -0.002 0.000 1.396 38 E HN 0.282 nan 8.360 nan 0.000 0.463 39 R N 1.744 122.258 120.500 0.024 0.000 2.202 39 R HA 0.136 4.447 4.340 -0.047 0.000 0.334 39 R C 0.942 177.254 176.300 0.019 0.000 1.036 39 R CA 0.093 56.209 56.100 0.028 0.000 0.878 39 R CB 0.534 30.849 30.300 0.024 0.000 1.067 39 R HN 0.664 nan 8.270 nan 0.000 0.457 40 E N 2.165 122.377 120.200 0.021 0.000 2.722 40 E HA -0.352 3.970 4.350 -0.047 0.000 0.245 40 E C 1.581 178.188 176.600 0.012 0.000 1.004 40 E CA 2.394 58.804 56.400 0.017 0.000 1.405 40 E CB -0.340 29.369 29.700 0.015 0.000 1.325 40 E HN 0.937 nan 8.360 nan 0.000 0.479 41 G N 0.599 109.405 108.800 0.010 0.000 2.517 41 G HA2 -0.273 3.659 3.960 -0.047 0.000 0.222 41 G HA3 -0.273 3.659 3.960 -0.047 0.000 0.222 41 G C 0.828 175.731 174.900 0.006 0.000 1.109 41 G CA 1.007 46.111 45.100 0.007 0.000 0.746 41 G HN 0.619 nan 8.290 nan 0.000 0.576 42 S N 0.195 115.900 115.700 0.007 0.000 3.799 42 S HA 0.119 4.561 4.470 -0.047 0.000 0.454 42 S C 1.595 176.198 174.600 0.004 0.000 1.130 42 S CA 0.911 59.114 58.200 0.006 0.000 0.966 42 S CB -0.091 63.113 63.200 0.007 0.000 0.680 42 S HN 0.785 nan 8.310 nan 0.000 0.496 43 S N 2.348 118.049 115.700 0.002 0.000 2.527 43 S HA 0.177 4.619 4.470 -0.047 0.000 0.222 43 S C 1.103 175.703 174.600 -0.000 0.000 0.985 43 S CA 0.519 58.719 58.200 0.001 0.000 0.921 43 S CB -0.288 62.912 63.200 -0.000 0.000 0.772 43 S HN 0.682 nan 8.310 nan 0.000 0.529 44 L N 1.341 122.563 121.223 -0.001 0.000 2.640 44 L HA 0.377 4.689 4.340 -0.047 0.000 0.230 44 L C 0.247 177.116 176.870 -0.001 0.000 1.123 44 L CA -0.512 54.326 54.840 -0.003 0.000 0.900 44 L CB -0.099 41.955 42.059 -0.008 0.000 1.146 44 L HN 0.240 nan 8.230 nan 0.000 0.484 45 L N 1.033 122.257 121.223 0.002 0.000 2.503 45 L HA 0.052 4.363 4.340 -0.047 0.000 0.287 45 L C 1.723 178.597 176.870 0.007 0.000 1.252 45 L CA 1.558 56.402 54.840 0.006 0.000 0.835 45 L CB -0.259 41.806 42.059 0.009 0.000 1.099 45 L HN 0.410 nan 8.230 nan 0.000 0.516 46 G N 1.409 110.216 108.800 0.011 0.000 2.857 46 G HA2 -0.332 3.600 3.960 -0.047 0.000 0.237 46 G HA3 -0.332 3.600 3.960 -0.047 0.000 0.237 46 G C 0.447 175.354 174.900 0.011 0.000 1.074 46 G CA 1.264 46.372 45.100 0.014 0.000 0.742 46 G HN 1.379 nan 8.290 nan 0.000 0.555 47 S N -0.949 114.756 115.700 0.007 0.000 2.543 47 S HA 0.641 5.083 4.470 -0.047 0.000 0.271 47 S C -0.341 174.260 174.600 0.001 0.000 1.148 47 S CA 0.634 58.837 58.200 0.005 0.000 0.914 47 S CB 1.458 64.662 63.200 0.006 0.000 1.096 47 S HN 0.520 nan 8.310 nan 0.000 0.471 48 D N 0.337 120.737 120.400 -0.001 0.000 4.420 48 D HA 0.094 4.706 4.640 -0.047 0.000 0.108 48 D C 0.224 176.520 176.300 -0.008 0.000 0.419 48 D CA 0.437 54.434 54.000 -0.005 0.000 0.582 48 D CB -0.695 40.102 40.800 -0.006 0.000 1.647 48 D HN 1.272 nan 8.370 nan 0.000 0.066 49 A N 1.025 123.842 122.820 -0.005 0.000 2.498 49 A HA 0.323 4.614 4.320 -0.047 0.000 0.287 49 A C 1.562 179.140 177.584 -0.011 0.000 1.000 49 A CA 1.425 53.459 52.037 -0.006 0.000 1.036 49 A CB -0.819 18.180 19.000 -0.001 0.000 0.842 49 A HN 1.001 nan 8.150 nan 0.000 0.474 50 G N 2.980 111.770 108.800 -0.018 0.000 2.216 50 G HA2 -0.121 3.811 3.960 -0.047 0.000 0.263 50 G HA3 -0.121 3.811 3.960 -0.047 0.000 0.263 50 G C 0.181 175.069 174.900 -0.019 0.000 0.837 50 G CA 0.815 45.901 45.100 -0.023 0.000 1.227 50 G HN 1.726 nan 8.290 nan 0.000 0.407 51 E N 0.191 120.380 120.200 -0.019 0.000 4.090 51 E HA 0.369 4.691 4.350 -0.047 0.000 0.235 51 E C 0.669 177.259 176.600 -0.017 0.000 1.187 51 E CA -0.738 55.653 56.400 -0.016 0.000 1.308 51 E CB 0.010 29.704 29.700 -0.011 0.000 1.222 51 E HN 0.388 nan 8.360 nan 0.000 0.414 52 L N -0.057 121.153 121.223 -0.022 0.000 2.624 52 L HA 0.435 4.747 4.340 -0.047 0.000 0.222 52 L C 1.817 178.671 176.870 -0.026 0.000 1.046 52 L CA 0.858 55.684 54.840 -0.024 0.000 0.872 52 L CB 0.382 42.423 42.059 -0.029 0.000 1.190 52 L HN 0.375 nan 8.230 nan 0.000 0.487 53 A N 0.536 123.338 122.820 -0.030 0.000 2.259 53 A HA 0.389 4.681 4.320 -0.047 0.000 0.208 53 A C 1.191 178.762 177.584 -0.023 0.000 1.201 53 A CA 0.671 52.690 52.037 -0.030 0.000 0.824 53 A CB -0.982 17.996 19.000 -0.036 0.000 0.838 53 A HN 0.576 nan 8.150 nan 0.000 0.485 54 G N -1.933 106.856 108.800 -0.019 0.000 2.894 54 G HA2 0.285 4.216 3.960 -0.047 0.000 0.247 54 G HA3 0.285 4.216 3.960 -0.047 0.000 0.247 54 G C 0.661 175.553 174.900 -0.014 0.000 1.442 54 G CA 0.608 45.700 45.100 -0.015 0.000 0.897 54 G HN 2.155 nan 8.290 nan 0.000 0.550 55 A N -1.854 120.960 122.820 -0.011 0.000 3.918 55 A HA 0.405 4.697 4.320 -0.047 0.000 0.195 55 A C 2.239 179.819 177.584 -0.008 0.000 1.294 55 A CA 0.847 52.878 52.037 -0.010 0.000 1.096 55 A CB -1.699 17.294 19.000 -0.011 0.000 1.037 55 A HN 3.277 nan 8.150 nan 0.000 0.722 56 G N 0.310 109.105 108.800 -0.007 0.000 2.690 56 G HA2 -0.369 3.563 3.960 -0.047 0.000 0.362 56 G HA3 -0.369 3.563 3.960 -0.047 0.000 0.362 56 G C 0.256 175.153 174.900 -0.006 0.000 1.132 56 G CA 1.316 46.412 45.100 -0.006 0.000 0.922 56 G HN 1.575 nan 8.290 nan 0.000 0.595 57 K N 1.409 121.807 120.400 -0.004 0.000 2.182 57 K HA 0.556 4.848 4.320 -0.047 0.000 0.262 57 K C 0.550 177.149 176.600 -0.002 0.000 0.957 57 K CA 0.185 56.471 56.287 -0.002 0.000 0.842 57 K CB 1.780 34.280 32.500 -0.000 0.000 1.099 57 K HN 0.749 nan 8.250 nan 0.000 0.438 58 T N -2.384 112.169 114.554 -0.001 0.000 3.043 58 T HA 0.238 4.560 4.350 -0.047 0.000 0.272 58 T C 1.135 175.838 174.700 0.004 0.000 0.990 58 T CA 0.656 62.756 62.100 -0.000 0.000 0.897 58 T CB 0.088 68.953 68.868 -0.004 0.000 1.111 58 T HN 0.791 nan 8.240 nan 0.000 0.529 59 G N 1.358 110.162 108.800 0.006 0.000 2.527 59 G HA2 -0.272 3.660 3.960 -0.047 0.000 0.218 59 G HA3 -0.272 3.660 3.960 -0.047 0.000 0.218 59 G C 0.079 174.988 174.900 0.014 0.000 1.177 59 G CA -0.101 45.005 45.100 0.011 0.000 0.695 59 G HN 0.840 nan 8.290 nan 0.000 0.517 60 V N 1.358 121.281 119.914 0.014 0.000 2.924 60 V HA 0.623 4.714 4.120 -0.047 0.000 0.305 60 V C 0.716 176.817 176.094 0.012 0.000 1.073 60 V CA 0.796 63.107 62.300 0.019 0.000 1.098 60 V CB 1.498 33.330 31.823 0.015 0.000 1.000 60 V HN 0.567 nan 8.190 nan 0.000 0.484 61 T N 2.192 116.757 114.554 0.017 0.000 2.886 61 T HA 0.432 4.754 4.350 -0.047 0.000 0.292 61 T C -0.687 174.020 174.700 0.011 0.000 1.012 61 T CA -0.385 61.723 62.100 0.013 0.000 0.982 61 T CB 1.461 70.341 68.868 0.019 0.000 1.018 61 T HN 0.448 nan 8.240 nan 0.000 0.451 62 V N 6.597 126.512 119.914 0.002 0.000 2.458 62 V HA 0.159 4.250 4.120 -0.047 0.000 0.287 62 V C 0.610 176.710 176.094 0.010 0.000 1.009 62 V CA 0.270 62.569 62.300 -0.002 0.000 1.091 62 V CB 0.535 32.352 31.823 -0.010 0.000 0.960 62 V HN 0.766 nan 8.190 nan 0.000 0.476 63 Q N 2.737 122.546 119.800 0.014 0.000 2.738 63 Q HA 0.542 4.854 4.340 -0.047 0.000 0.197 63 Q C 0.717 176.732 176.000 0.025 0.000 1.012 63 Q CA -0.517 55.303 55.803 0.028 0.000 0.968 63 Q CB 1.293 30.060 28.738 0.049 0.000 1.590 63 Q HN 0.593 nan 8.270 nan 0.000 0.490 64 S N -1.189 114.532 115.700 0.035 0.000 2.661 64 S HA 0.103 4.544 4.470 -0.047 0.000 0.275 64 S C -0.242 174.382 174.600 0.040 0.000 1.075 64 S CA -0.040 58.181 58.200 0.035 0.000 1.251 64 S CB 0.615 63.834 63.200 0.031 0.000 1.167 64 S HN 0.427 nan 8.310 nan 0.000 0.648 65 S N 1.322 117.051 115.700 0.049 0.000 2.478 65 S HA 0.561 5.003 4.470 -0.047 0.000 0.312 65 S C 0.966 175.598 174.600 0.053 0.000 1.094 65 S CA -0.668 57.564 58.200 0.053 0.000 1.081 65 S CB 0.679 63.927 63.200 0.079 0.000 1.007 65 S HN 0.351 nan 8.310 nan 0.000 0.475 66 L N 3.349 124.536 121.223 -0.060 0.000 1.989 66 L HA -0.103 4.209 4.340 -0.047 0.000 0.211 66 L C 2.051 179.068 176.870 0.245 0.000 1.071 66 L CA 1.874 56.564 54.840 -0.250 0.000 0.749 66 L CB -0.742 40.413 42.059 -1.507 0.000 0.890 66 L HN 0.703 nan 8.230 nan 0.000 0.431 67 D N 0.414 121.063 120.400 0.413 0.000 2.264 67 D HA -0.129 4.482 4.640 -0.047 0.000 0.208 67 D C 1.900 178.344 176.300 0.239 0.000 0.966 67 D CA 0.935 55.198 54.000 0.438 0.000 0.864 67 D CB -0.240 40.797 40.800 0.395 0.000 0.933 67 D HN 0.263 nan 8.370 nan 0.000 0.499 68 A N -0.074 122.855 122.820 0.182 0.000 2.216 68 A HA 0.150 4.441 4.320 -0.047 0.000 0.214 68 A C 1.783 179.454 177.584 0.145 0.000 1.160 68 A CA 0.867 52.984 52.037 0.133 0.000 0.725 68 A CB -0.006 19.056 19.000 0.102 0.000 0.784 68 A HN 0.263 nan 8.150 nan 0.000 0.472 69 V N -1.014 119.026 119.914 0.210 0.000 3.869 69 V HA 0.072 4.163 4.120 -0.047 0.000 0.310 69 V C 1.436 177.683 176.094 0.254 0.000 1.641 69 V CA 0.531 62.971 62.300 0.232 0.000 1.269 69 V CB 0.256 32.250 31.823 0.284 0.000 0.997 69 V HN 0.524 nan 8.190 nan 0.000 0.435 70 K N 1.935 122.505 120.400 0.284 0.000 2.589 70 K HA -0.133 4.159 4.320 -0.047 0.000 0.195 70 K C 0.419 176.890 176.600 -0.214 0.000 1.040 70 K CA 2.180 58.598 56.287 0.218 0.000 0.950 70 K CB -0.310 32.578 32.500 0.648 0.000 0.781 70 K HN 0.730 nan 8.250 nan 0.000 0.486 71 D N -1.264 119.056 120.400 -0.134 0.000 2.535 71 D HA 0.083 4.695 4.640 -0.047 0.000 0.229 71 D C 0.079 176.312 176.300 -0.112 0.000 1.238 71 D CA -0.419 53.479 54.000 -0.170 0.000 0.824 71 D CB 0.482 41.229 40.800 -0.087 0.000 1.045 71 D HN -0.033 nan 8.370 nan 0.000 0.500 72 D N -0.242 120.121 120.400 -0.061 0.000 2.350 72 D HA 0.151 4.763 4.640 -0.047 0.000 0.213 72 D C -0.090 176.314 176.300 0.174 0.000 1.031 72 D CA 0.227 54.278 54.000 0.086 0.000 0.861 72 D CB 0.306 41.215 40.800 0.181 0.000 0.926 72 D HN 0.401 nan 8.370 nan 0.000 0.520 73 F N -1.976 118.035 119.950 0.103 0.000 2.626 73 F HA 0.529 5.036 4.527 -0.034 0.000 0.311 73 F C 0.238 176.114 175.800 0.125 0.000 1.088 73 F CA -0.996 57.066 58.000 0.105 0.000 0.949 73 F CB 1.184 40.253 39.000 0.115 0.000 1.322 73 F HN -0.433 nan 8.300 nan 0.000 0.461 74 D N 0.799 121.414 120.400 0.358 0.000 2.490 74 D HA 0.212 4.824 4.640 -0.047 0.000 0.244 74 D C -0.178 176.347 176.300 0.374 0.000 0.979 74 D CA 1.226 55.378 54.000 0.253 0.000 0.924 74 D CB 1.197 42.097 40.800 0.165 0.000 1.075 74 D HN 0.252 nan 8.370 nan 0.000 0.488 75 V N 1.145 121.301 119.914 0.403 0.000 2.735 75 V HA 0.343 4.435 4.120 -0.047 0.000 0.310 75 V C -0.931 175.350 176.094 0.311 0.000 1.061 75 V CA -0.959 61.544 62.300 0.340 0.000 0.913 75 V CB 2.555 34.513 31.823 0.225 0.000 1.005 75 V HN -0.069 nan 8.190 nan 0.000 0.428 76 F N 4.645 124.663 119.950 0.114 0.000 2.404 76 F HA 0.641 5.140 4.527 -0.047 0.000 0.354 76 F C -0.083 175.693 175.800 -0.040 0.000 1.122 76 F CA -0.525 57.414 58.000 -0.101 0.000 1.080 76 F CB 0.939 39.880 39.000 -0.098 0.000 1.131 76 F HN 0.325 nan 8.300 nan 0.000 0.471 77 I N 5.835 126.150 120.570 -0.425 0.000 2.307 77 I HA 0.208 4.349 4.170 -0.047 0.000 0.289 77 I C -0.786 175.192 176.117 -0.232 0.000 1.021 77 I CA -0.389 60.790 61.300 -0.202 0.000 1.224 77 I CB 0.860 38.763 38.000 -0.163 0.000 1.376 77 I HN 0.446 nan 8.210 nan 0.000 0.470 78 D N 7.248 127.716 120.400 0.113 0.000 2.425 78 D HA 0.361 4.973 4.640 -0.047 0.000 0.240 78 D C -1.315 175.137 176.300 0.252 0.000 1.080 78 D CA -0.301 53.822 54.000 0.205 0.000 0.836 78 D CB 1.208 42.218 40.800 0.349 0.000 1.125 78 D HN 0.143 nan 8.370 nan 0.000 0.525 79 F N 2.381 122.341 119.950 0.017 0.000 2.691 79 F HA 0.298 4.796 4.527 -0.048 0.000 0.371 79 F C 0.915 176.736 175.800 0.035 0.000 1.159 79 F CA -0.480 57.542 58.000 0.037 0.000 1.174 79 F CB 1.704 40.697 39.000 -0.012 0.000 1.419 79 F HN 0.131 nan 8.300 nan 0.000 0.514 80 T N 0.326 114.979 114.554 0.166 0.000 1.603 80 T HA 0.562 4.883 4.350 -0.047 0.000 0.175 80 T C -0.817 173.909 174.700 0.043 0.000 0.690 80 T CA -0.455 61.719 62.100 0.122 0.000 1.052 80 T CB 0.878 69.866 68.868 0.201 0.000 3.292 80 T HN 0.102 nan 8.240 nan 0.000 0.411 81 R N 0.849 121.352 120.500 0.005 0.000 2.643 81 R HA 0.469 4.780 4.340 -0.047 0.000 0.269 81 R C -2.363 173.847 176.300 -0.150 0.000 1.037 81 R CA -1.941 54.098 56.100 -0.101 0.000 0.894 81 R CB 1.486 31.742 30.300 -0.074 0.000 1.238 81 R HN 0.134 nan 8.270 nan 0.000 0.459 82 P HA -0.232 nan 4.420 nan 0.000 0.217 82 P C 0.438 177.687 177.300 -0.085 0.000 1.148 82 P CA 1.344 64.159 63.100 -0.475 0.000 0.834 82 P CB 0.276 31.419 31.700 -0.927 0.000 0.783 83 E N -0.471 119.668 120.200 -0.102 0.000 2.110 83 E HA -0.121 4.201 4.350 -0.047 0.000 0.193 83 E C 2.255 178.795 176.600 -0.100 0.000 0.988 83 E CA 1.778 58.136 56.400 -0.070 0.000 0.804 83 E CB -1.571 28.087 29.700 -0.070 0.000 0.745 83 E HN 0.268 nan 8.360 nan 0.000 0.458 84 G N 1.072 109.806 108.800 -0.111 0.000 2.408 84 G HA2 -0.181 3.751 3.960 -0.047 0.000 0.215 84 G HA3 -0.181 3.751 3.960 -0.047 0.000 0.215 84 G C 1.650 176.344 174.900 -0.344 0.000 1.156 84 G CA 1.107 46.049 45.100 -0.263 0.000 0.793 84 G HN 0.250 nan 8.290 nan 0.000 0.535 85 T N 1.916 116.481 114.554 0.018 0.000 2.622 85 T HA -0.119 4.203 4.350 -0.047 0.000 0.266 85 T C 2.399 177.137 174.700 0.063 0.000 1.047 85 T CA 1.203 63.415 62.100 0.187 0.000 1.159 85 T CB -0.344 68.795 68.868 0.450 0.000 0.863 85 T HN 0.162 nan 8.240 nan 0.000 0.422 86 L N 1.077 122.334 121.223 0.056 0.000 2.187 86 L HA -0.130 4.181 4.340 -0.047 0.000 0.213 86 L C 2.567 179.386 176.870 -0.086 0.000 1.100 86 L CA 0.786 55.619 54.840 -0.012 0.000 0.765 86 L CB -0.754 41.316 42.059 0.018 0.000 0.904 86 L HN 0.217 nan 8.230 nan 0.000 0.437 87 N N -0.359 118.226 118.700 -0.192 0.000 2.028 87 N HA -0.173 4.539 4.740 -0.047 0.000 0.194 87 N C 1.868 177.272 175.510 -0.176 0.000 1.050 87 N CA 1.346 54.254 53.050 -0.236 0.000 0.848 87 N CB -0.449 37.785 38.487 -0.422 0.000 1.038 87 N HN 0.346 nan 8.380 nan 0.000 0.423 88 H N 1.162 120.141 119.070 -0.152 0.000 2.390 88 H HA -0.068 4.459 4.556 -0.048 0.000 0.298 88 H C 2.230 177.397 175.328 -0.269 0.000 1.106 88 H CA 0.419 56.254 56.048 -0.354 0.000 1.297 88 H CB -0.634 28.890 29.762 -0.397 0.000 1.375 88 H HN 0.185 nan 8.280 nan 0.000 0.509 89 L N 0.292 121.499 121.223 -0.026 0.000 1.944 89 L HA -0.237 4.074 4.340 -0.047 0.000 0.218 89 L C 2.560 179.411 176.870 -0.031 0.000 1.075 89 L CA 1.699 56.513 54.840 -0.043 0.000 0.767 89 L CB -0.637 41.385 42.059 -0.062 0.000 0.890 89 L HN 0.292 nan 8.230 nan 0.000 0.434 90 A N -1.073 121.732 122.820 -0.025 0.000 2.024 90 A HA -0.298 3.994 4.320 -0.047 0.000 0.220 90 A C 1.994 179.574 177.584 -0.007 0.000 1.164 90 A CA 1.797 53.824 52.037 -0.017 0.000 0.643 90 A CB -0.814 18.177 19.000 -0.014 0.000 0.806 90 A HN 0.609 nan 8.150 nan 0.000 0.451 91 F N -0.513 119.318 119.950 -0.197 0.000 2.335 91 F HA -0.062 4.444 4.527 -0.035 0.000 0.296 91 F C 2.222 177.777 175.800 -0.408 0.000 1.091 91 F CA 0.947 58.745 58.000 -0.337 0.000 1.399 91 F CB -0.430 38.414 39.000 -0.261 0.000 1.067 91 F HN 0.258 nan 8.300 nan 0.000 0.520 92 C N 0.801 120.146 119.300 0.075 0.000 2.446 92 C HA -0.080 4.352 4.460 -0.047 0.000 0.277 92 C C 2.879 177.851 174.990 -0.030 0.000 1.275 92 C CA 0.895 59.945 59.018 0.053 0.000 1.727 92 C CB -1.114 26.660 27.740 0.058 0.000 2.010 92 C HN 0.458 nan 8.230 nan 0.000 0.486 93 R N 0.676 121.149 120.500 -0.045 0.000 2.083 93 R HA -0.194 4.118 4.340 -0.047 0.000 0.237 93 R C 2.622 178.889 176.300 -0.055 0.000 1.137 93 R CA 2.429 58.507 56.100 -0.037 0.000 0.951 93 R CB -0.596 29.681 30.300 -0.038 0.000 0.851 93 R HN 0.681 nan 8.270 nan 0.000 0.434 94 Q N 0.501 120.221 119.800 -0.133 0.000 2.014 94 Q HA -0.190 4.122 4.340 -0.047 0.000 0.207 94 Q C 1.462 177.518 176.000 0.094 0.000 0.993 94 Q CA 2.059 57.810 55.803 -0.086 0.000 0.850 94 Q CB -1.016 27.554 28.738 -0.279 0.000 0.916 94 Q HN 0.629 nan 8.270 nan 0.000 0.417 95 H N -0.817 118.107 119.070 -0.243 0.000 2.610 95 H HA 0.461 5.004 4.556 -0.021 0.000 0.302 95 H C 1.351 176.619 175.328 -0.100 0.000 1.063 95 H CA -0.726 55.191 56.048 -0.219 0.000 1.159 95 H CB -0.476 29.065 29.762 -0.368 0.000 1.427 95 H HN 0.735 nan 8.280 nan 0.000 0.553 96 G N 1.537 110.364 108.800 0.046 0.000 2.379 96 G HA2 -0.316 3.616 3.960 -0.047 0.000 0.297 96 G HA3 -0.316 3.616 3.960 -0.047 0.000 0.297 96 G C 0.011 174.961 174.900 0.083 0.000 1.004 96 G CA 0.031 45.160 45.100 0.048 0.000 0.921 96 G HN 0.198 nan 8.290 nan 0.000 0.511 97 K N 0.656 121.124 120.400 0.114 0.000 2.276 97 K HA 0.463 4.755 4.320 -0.047 0.000 0.285 97 K C 1.008 177.733 176.600 0.209 0.000 1.062 97 K CA 0.166 56.578 56.287 0.209 0.000 0.918 97 K CB 1.292 34.008 32.500 0.360 0.000 1.055 97 K HN 0.325 nan 8.250 nan 0.000 0.477 98 G N 3.017 111.950 108.800 0.221 0.000 2.483 98 G HA2 0.303 4.235 3.960 -0.047 0.000 0.248 98 G HA3 0.303 4.235 3.960 -0.047 0.000 0.248 98 G C -0.107 174.954 174.900 0.269 0.000 1.248 98 G CA -0.410 44.822 45.100 0.220 0.000 0.838 98 G HN 0.436 nan 8.290 nan 0.000 0.566 99 M N 0.610 120.361 119.600 0.252 0.000 2.662 99 M HA 0.457 4.909 4.480 -0.047 0.000 0.310 99 M C -0.985 175.487 176.300 0.286 0.000 1.204 99 M CA -0.891 54.575 55.300 0.277 0.000 0.891 99 M CB 2.721 35.452 32.600 0.217 0.000 1.732 99 M HN 0.168 nan 8.290 nan 0.000 0.467 100 V N 3.207 123.287 119.914 0.278 0.000 2.447 100 V HA 0.491 4.582 4.120 -0.047 0.000 0.292 100 V C -0.811 175.421 176.094 0.231 0.000 1.021 100 V CA -0.438 62.029 62.300 0.279 0.000 0.850 100 V CB 1.727 33.672 31.823 0.203 0.000 1.005 100 V HN 0.654 nan 8.190 nan 0.000 0.426 101 I N 3.528 124.273 120.570 0.291 0.000 2.406 101 I HA 0.575 4.717 4.170 -0.047 0.000 0.290 101 I C 1.114 177.354 176.117 0.205 0.000 0.999 101 I CA -0.114 61.310 61.300 0.206 0.000 1.124 101 I CB 2.038 40.155 38.000 0.195 0.000 1.289 101 I HN 0.676 nan 8.210 nan 0.000 0.441 102 G N 3.213 111.733 108.800 -0.466 0.000 2.833 102 G HA2 0.028 3.960 3.960 -0.047 0.000 0.214 102 G HA3 0.028 3.960 3.960 -0.047 0.000 0.214 102 G C 0.571 175.251 174.900 -0.366 0.000 1.075 102 G CA 0.069 44.701 45.100 -0.780 0.000 0.799 102 G HN 0.500 nan 8.290 nan 0.000 0.541 103 T N 2.293 116.748 114.554 -0.165 0.000 2.903 103 T HA 0.317 4.639 4.350 -0.047 0.000 0.299 103 T C 0.783 175.601 174.700 0.196 0.000 1.041 103 T CA 1.169 63.301 62.100 0.054 0.000 1.138 103 T CB 0.622 69.597 68.868 0.177 0.000 1.040 103 T HN 0.456 nan 8.240 nan 0.000 0.524 104 T N -0.622 113.937 114.554 0.008 0.000 2.940 104 T HA 0.677 4.999 4.350 -0.047 0.000 0.288 104 T C 0.999 175.592 174.700 -0.178 0.000 1.045 104 T CA -0.219 61.898 62.100 0.029 0.000 1.018 104 T CB 1.908 70.781 68.868 0.008 0.000 1.151 104 T HN 1.122 nan 8.240 nan 0.000 0.529 105 G N 0.061 108.814 108.800 -0.078 0.000 2.144 105 G HA2 -0.159 3.773 3.960 -0.047 0.000 0.218 105 G HA3 -0.159 3.773 3.960 -0.047 0.000 0.218 105 G C -0.124 174.659 174.900 -0.194 0.000 0.988 105 G CA -0.428 44.588 45.100 -0.140 0.000 0.659 105 G HN 0.704 nan 8.290 nan 0.000 0.522 106 F N 1.917 121.890 119.950 0.037 0.000 2.485 106 F HA 0.444 4.943 4.527 -0.047 0.000 0.327 106 F C 1.331 177.138 175.800 0.012 0.000 1.203 106 F CA 0.477 58.483 58.000 0.011 0.000 1.295 106 F CB 0.433 39.432 39.000 -0.002 0.000 1.191 106 F HN 0.321 nan 8.300 nan 0.000 0.588 107 D N -0.620 119.891 120.400 0.185 0.000 2.564 107 D HA 0.237 4.849 4.640 -0.047 0.000 0.273 107 D C 0.626 176.989 176.300 0.104 0.000 1.192 107 D CA -0.485 53.575 54.000 0.100 0.000 1.080 107 D CB 0.053 40.886 40.800 0.055 0.000 1.160 107 D HN 0.560 nan 8.370 nan 0.000 0.607 108 E N -0.204 120.033 120.200 0.061 0.000 2.077 108 E HA -0.146 4.176 4.350 -0.047 0.000 0.193 108 E C 1.986 178.605 176.600 0.032 0.000 0.989 108 E CA 1.314 57.741 56.400 0.046 0.000 0.800 108 E CB -0.691 29.025 29.700 0.027 0.000 0.746 108 E HN 0.413 nan 8.360 nan 0.000 0.452 109 A N 1.578 124.415 122.820 0.030 0.000 1.917 109 A HA -0.130 4.162 4.320 -0.047 0.000 0.219 109 A C 2.521 180.109 177.584 0.006 0.000 1.182 109 A CA 2.013 54.059 52.037 0.014 0.000 0.633 109 A CB -1.609 17.401 19.000 0.017 0.000 0.819 109 A HN 0.409 nan 8.150 nan 0.000 0.448 110 G N -0.045 108.787 108.800 0.054 0.000 2.459 110 G HA2 -0.274 3.658 3.960 -0.047 0.000 0.217 110 G HA3 -0.274 3.658 3.960 -0.047 0.000 0.217 110 G C 1.657 176.478 174.900 -0.132 0.000 1.183 110 G CA 1.222 46.363 45.100 0.068 0.000 0.776 110 G HN 0.627 nan 8.290 nan 0.000 0.552 111 K N 0.002 120.360 120.400 -0.070 0.000 2.057 111 K HA -0.092 4.200 4.320 -0.047 0.000 0.207 111 K C 2.467 178.983 176.600 -0.139 0.000 1.049 111 K CA 1.311 57.509 56.287 -0.147 0.000 0.931 111 K CB -0.221 32.290 32.500 0.018 0.000 0.714 111 K HN 0.271 nan 8.250 nan 0.000 0.440 112 Q N 1.509 121.265 119.800 -0.073 0.000 2.197 112 Q HA -0.165 4.147 4.340 -0.047 0.000 0.207 112 Q C 1.876 177.817 176.000 -0.099 0.000 0.984 112 Q CA 1.992 57.755 55.803 -0.068 0.000 0.869 112 Q CB -0.356 28.358 28.738 -0.039 0.000 0.906 112 Q HN 0.348 nan 8.270 nan 0.000 0.426 113 A N -0.025 122.720 122.820 -0.125 0.000 1.898 113 A HA -0.091 4.201 4.320 -0.047 0.000 0.216 113 A C 2.131 179.610 177.584 -0.175 0.000 1.181 113 A CA 1.385 53.345 52.037 -0.129 0.000 0.620 113 A CB -0.621 18.308 19.000 -0.118 0.000 0.819 113 A HN 0.471 nan 8.150 nan 0.000 0.442 114 I N -1.075 119.325 120.570 -0.284 0.000 2.286 114 I HA -0.225 3.917 4.170 -0.047 0.000 0.248 114 I C 2.684 178.676 176.117 -0.209 0.000 1.115 114 I CA 1.552 62.643 61.300 -0.347 0.000 1.392 114 I CB -0.297 37.288 38.000 -0.690 0.000 1.065 114 I HN 0.339 nan 8.210 nan 0.000 0.418 115 R N 0.908 121.309 120.500 -0.164 0.000 2.115 115 R HA -0.223 4.089 4.340 -0.047 0.000 0.230 115 R C 1.869 178.119 176.300 -0.084 0.000 1.111 115 R CA 2.071 58.112 56.100 -0.098 0.000 0.976 115 R CB -0.128 30.131 30.300 -0.068 0.000 0.870 115 R HN 0.408 nan 8.270 nan 0.000 0.445 116 D N -0.472 119.878 120.400 -0.083 0.000 2.137 116 D HA -0.033 4.579 4.640 -0.047 0.000 0.202 116 D C 1.792 178.056 176.300 -0.059 0.000 0.970 116 D CA 1.142 55.105 54.000 -0.063 0.000 0.837 116 D CB 0.009 40.776 40.800 -0.054 0.000 0.981 116 D HN 0.254 nan 8.370 nan 0.000 0.475 117 A N 0.678 123.455 122.820 -0.072 0.000 1.997 117 A HA -0.111 4.181 4.320 -0.047 0.000 0.221 117 A C 2.311 179.868 177.584 -0.045 0.000 1.172 117 A CA 2.021 54.022 52.037 -0.059 0.000 0.645 117 A CB -1.147 17.805 19.000 -0.079 0.000 0.813 117 A HN 0.388 nan 8.150 nan 0.000 0.454 118 A N -0.828 121.957 122.820 -0.058 0.000 2.209 118 A HA 0.355 4.647 4.320 -0.047 0.000 0.212 118 A C 2.109 179.665 177.584 -0.047 0.000 1.158 118 A CA 1.349 53.353 52.037 -0.054 0.000 0.742 118 A CB -0.625 18.321 19.000 -0.091 0.000 0.790 118 A HN 1.016 nan 8.150 nan 0.000 0.472 119 A N -0.867 121.931 122.820 -0.038 0.000 2.167 119 A HA 0.039 4.330 4.320 -0.047 0.000 0.214 119 A C 1.343 178.920 177.584 -0.011 0.000 1.151 119 A CA 1.315 53.336 52.037 -0.027 0.000 0.735 119 A CB -0.000 18.984 19.000 -0.025 0.000 0.802 119 A HN 0.433 nan 8.150 nan 0.000 0.467 120 D N -1.942 118.453 120.400 -0.008 0.000 2.502 120 D HA 0.308 4.919 4.640 -0.047 0.000 0.232 120 D C -0.301 176.010 176.300 0.018 0.000 1.137 120 D CA 0.160 54.163 54.000 0.003 0.000 0.827 120 D CB 0.974 41.772 40.800 -0.003 0.000 1.141 120 D HN 0.386 nan 8.370 nan 0.000 0.517 121 I N 0.612 121.195 120.570 0.022 0.000 2.865 121 I HA 0.441 4.583 4.170 -0.047 0.000 0.302 121 I C -1.338 174.822 176.117 0.072 0.000 1.140 121 I CA -0.941 60.390 61.300 0.051 0.000 1.021 121 I CB 2.345 40.373 38.000 0.047 0.000 1.233 121 I HN -0.197 nan 8.210 nan 0.000 0.427 122 A N 7.672 130.572 122.820 0.133 0.000 2.310 122 A HA 0.710 5.002 4.320 -0.047 0.000 0.300 122 A C -0.718 177.021 177.584 0.258 0.000 1.269 122 A CA -0.064 52.111 52.037 0.230 0.000 0.909 122 A CB -0.273 18.888 19.000 0.267 0.000 1.144 122 A HN 0.547 nan 8.150 nan 0.000 0.540 123 I N 2.450 123.173 120.570 0.255 0.000 2.608 123 I HA 0.379 4.521 4.170 -0.047 0.000 0.295 123 I C -0.743 175.604 176.117 0.384 0.000 1.049 123 I CA -1.018 60.438 61.300 0.260 0.000 1.063 123 I CB 2.401 40.474 38.000 0.123 0.000 1.248 123 I HN 0.248 nan 8.210 nan 0.000 0.424 124 V N 5.659 125.821 119.914 0.413 0.000 2.334 124 V HA 0.340 4.431 4.120 -0.047 0.000 0.281 124 V C -0.859 175.509 176.094 0.457 0.000 1.016 124 V CA -0.504 62.058 62.300 0.437 0.000 0.832 124 V CB 1.219 33.325 31.823 0.471 0.000 0.999 124 V HN 0.430 nan 8.190 nan 0.000 0.439 125 F N 5.188 125.218 119.950 0.132 0.000 2.477 125 F HA 0.874 5.373 4.527 -0.046 0.000 0.335 125 F C -0.060 175.696 175.800 -0.073 0.000 1.130 125 F CA -1.070 56.971 58.000 0.068 0.000 0.948 125 F CB 1.296 40.286 39.000 -0.018 0.000 1.154 125 F HN 0.572 nan 8.300 nan 0.000 0.439 126 A N 3.720 126.235 122.820 -0.507 0.000 2.556 126 A HA 0.762 5.054 4.320 -0.047 0.000 0.294 126 A C -0.377 176.862 177.584 -0.574 0.000 1.091 126 A CA -0.207 51.378 52.037 -0.753 0.000 0.704 126 A CB 1.183 19.631 19.000 -0.920 0.000 1.300 126 A HN 1.247 nan 8.150 nan 0.000 0.406 127 A N 0.545 123.093 122.820 -0.454 0.000 2.238 127 A HA 0.324 4.616 4.320 -0.047 0.000 0.210 127 A C 0.557 178.038 177.584 -0.171 0.000 1.179 127 A CA 0.691 52.577 52.037 -0.253 0.000 0.827 127 A CB -0.207 18.670 19.000 -0.205 0.000 0.856 127 A HN 0.701 nan 8.150 nan 0.000 0.488 128 N N -1.146 117.425 118.700 -0.215 0.000 2.572 128 N HA 0.248 4.960 4.740 -0.047 0.000 0.287 128 N C -1.269 174.229 175.510 -0.021 0.000 1.136 128 N CA -0.350 52.678 53.050 -0.037 0.000 0.900 128 N CB 0.750 39.228 38.487 -0.015 0.000 1.484 128 N HN -0.004 nan 8.380 nan 0.000 0.526 129 F N 0.837 120.971 119.950 0.307 0.000 2.765 129 F HA 0.206 4.705 4.527 -0.047 0.000 0.302 129 F C 1.644 177.605 175.800 0.268 0.000 1.111 129 F CA 0.118 58.302 58.000 0.307 0.000 1.359 129 F CB 0.285 39.536 39.000 0.419 0.000 1.097 129 F HN 0.287 nan 8.300 nan 0.000 0.577 130 S N 0.025 115.962 115.700 0.395 0.000 2.516 130 S HA 0.113 4.555 4.470 -0.047 0.000 0.282 130 S C 1.419 176.051 174.600 0.055 0.000 1.286 130 S CA -0.377 57.885 58.200 0.103 0.000 1.066 130 S CB 0.837 64.014 63.200 -0.038 0.000 0.884 130 S HN 0.055 nan 8.310 nan 0.000 0.491 131 V N 6.137 126.085 119.914 0.057 0.000 2.427 131 V HA -0.029 4.063 4.120 -0.047 0.000 0.248 131 V C 2.574 178.689 176.094 0.035 0.000 1.051 131 V CA 2.088 64.412 62.300 0.040 0.000 1.048 131 V CB -1.450 30.401 31.823 0.048 0.000 0.666 131 V HN 0.975 nan 8.190 nan 0.000 0.456 132 G N 0.231 109.081 108.800 0.084 0.000 2.459 132 G HA2 -0.231 3.700 3.960 -0.047 0.000 0.217 132 G HA3 -0.231 3.700 3.960 -0.047 0.000 0.217 132 G C 1.695 176.618 174.900 0.039 0.000 1.183 132 G CA 1.344 46.558 45.100 0.191 0.000 0.776 132 G HN 0.348 nan 8.290 nan 0.000 0.552 133 V N 1.767 121.504 119.914 -0.296 0.000 2.252 133 V HA -0.270 3.822 4.120 -0.047 0.000 0.249 133 V C 2.729 178.755 176.094 -0.113 0.000 1.056 133 V CA 2.131 64.248 62.300 -0.306 0.000 1.022 133 V CB -0.523 31.117 31.823 -0.305 0.000 0.641 133 V HN 0.396 nan 8.190 nan 0.000 0.445 134 N N 0.030 118.683 118.700 -0.079 0.000 2.084 134 N HA -0.127 4.585 4.740 -0.047 0.000 0.190 134 N C 1.845 177.337 175.510 -0.030 0.000 1.030 134 N CA 1.563 54.578 53.050 -0.059 0.000 0.849 134 N CB -0.513 37.934 38.487 -0.066 0.000 1.012 134 N HN 0.365 nan 8.380 nan 0.000 0.423 135 V N 2.693 122.602 119.914 -0.008 0.000 2.255 135 V HA -0.275 3.816 4.120 -0.047 0.000 0.247 135 V C 2.609 178.717 176.094 0.024 0.000 1.051 135 V CA 1.847 64.153 62.300 0.011 0.000 1.018 135 V CB -0.584 31.256 31.823 0.029 0.000 0.641 135 V HN 0.332 nan 8.190 nan 0.000 0.445 136 M N -0.457 119.167 119.600 0.040 0.000 2.089 136 M HA -0.254 4.197 4.480 -0.047 0.000 0.257 136 M C 2.110 178.434 176.300 0.039 0.000 1.071 136 M CA 2.209 57.543 55.300 0.057 0.000 1.096 136 M CB -0.353 32.295 32.600 0.081 0.000 1.330 136 M HN 0.268 nan 8.290 nan 0.000 0.403 137 L N 0.107 121.334 121.223 0.007 0.000 2.079 137 L HA -0.220 4.092 4.340 -0.047 0.000 0.210 137 L C 2.583 179.467 176.870 0.023 0.000 1.081 137 L CA 1.268 56.114 54.840 0.009 0.000 0.752 137 L CB -0.852 41.194 42.059 -0.022 0.000 0.896 137 L HN 0.342 nan 8.230 nan 0.000 0.433 138 K N 0.778 121.187 120.400 0.014 0.000 2.155 138 K HA -0.077 4.215 4.320 -0.047 0.000 0.203 138 K C 1.911 178.524 176.600 0.022 0.000 1.052 138 K CA 1.331 57.627 56.287 0.016 0.000 0.948 138 K CB -0.268 32.234 32.500 0.004 0.000 0.728 138 K HN 0.201 nan 8.250 nan 0.000 0.448 139 L N -0.053 121.187 121.223 0.028 0.000 2.109 139 L HA -0.108 4.204 4.340 -0.047 0.000 0.207 139 L C 1.936 178.824 176.870 0.030 0.000 1.086 139 L CA 0.318 55.171 54.840 0.023 0.000 0.760 139 L CB -0.446 41.635 42.059 0.037 0.000 0.910 139 L HN 0.131 nan 8.230 nan 0.000 0.437 140 L N 0.658 121.927 121.223 0.077 0.000 2.081 140 L HA -0.235 4.077 4.340 -0.047 0.000 0.212 140 L C 2.602 179.529 176.870 0.094 0.000 1.080 140 L CA 1.997 56.922 54.840 0.142 0.000 0.754 140 L CB -0.790 41.361 42.059 0.155 0.000 0.893 140 L HN 0.464 nan 8.230 nan 0.000 0.433 141 E N -1.707 118.529 120.200 0.059 0.000 2.371 141 E HA -0.134 4.188 4.350 -0.047 0.000 0.194 141 E C 1.835 178.430 176.600 -0.009 0.000 1.012 141 E CA 0.416 56.841 56.400 0.041 0.000 0.860 141 E CB -0.144 29.594 29.700 0.064 0.000 0.811 141 E HN 0.402 nan 8.360 nan 0.000 0.502 142 K N 0.924 121.309 120.400 -0.025 0.000 2.103 142 K HA 0.042 4.334 4.320 -0.047 0.000 0.204 142 K C 2.277 178.808 176.600 -0.116 0.000 1.052 142 K CA 1.020 57.277 56.287 -0.051 0.000 0.945 142 K CB -0.059 32.421 32.500 -0.033 0.000 0.722 142 K HN 0.168 nan 8.250 nan 0.000 0.443 143 A N 1.695 124.400 122.820 -0.192 0.000 1.898 143 A HA -0.052 4.240 4.320 -0.047 0.000 0.216 143 A C 2.395 179.679 177.584 -0.500 0.000 1.181 143 A CA 1.636 53.422 52.037 -0.419 0.000 0.620 143 A CB -0.621 17.968 19.000 -0.684 0.000 0.819 143 A HN 0.298 nan 8.150 nan 0.000 0.442 144 A N -0.054 122.583 122.820 -0.304 0.000 1.940 144 A HA -0.184 4.108 4.320 -0.047 0.000 0.219 144 A C 2.073 179.591 177.584 -0.110 0.000 1.176 144 A CA 1.976 53.946 52.037 -0.112 0.000 0.631 144 A CB -0.412 18.636 19.000 0.079 0.000 0.814 144 A HN 0.537 nan 8.150 nan 0.000 0.446 145 K N -0.892 119.451 120.400 -0.094 0.000 2.148 145 K HA -0.024 4.268 4.320 -0.047 0.000 0.204 145 K C 1.759 178.320 176.600 -0.064 0.000 1.050 145 K CA 1.231 57.476 56.287 -0.071 0.000 0.942 145 K CB -0.162 32.308 32.500 -0.049 0.000 0.724 145 K HN 0.364 nan 8.250 nan 0.000 0.446 146 V N -0.363 119.505 119.914 -0.076 0.000 2.992 146 V HA 0.036 4.127 4.120 -0.047 0.000 0.250 146 V C 1.264 177.401 176.094 0.072 0.000 1.090 146 V CA 1.061 63.359 62.300 -0.003 0.000 1.101 146 V CB 0.052 31.871 31.823 -0.007 0.000 0.743 146 V HN 0.252 nan 8.190 nan 0.000 0.468 147 M N -0.452 119.101 119.600 -0.079 0.000 2.338 147 M HA 0.351 4.803 4.480 -0.047 0.000 0.276 147 M C 1.970 178.128 176.300 -0.236 0.000 1.057 147 M CA 0.773 56.055 55.300 -0.030 0.000 1.079 147 M CB 0.294 32.857 32.600 -0.062 0.000 1.547 147 M HN 0.340 nan 8.290 nan 0.000 0.549 148 G N 1.064 109.735 108.800 -0.215 0.000 2.469 148 G HA2 -0.234 3.698 3.960 -0.047 0.000 0.220 148 G HA3 -0.234 3.698 3.960 -0.047 0.000 0.220 148 G C 1.082 175.819 174.900 -0.273 0.000 1.136 148 G CA 1.261 46.293 45.100 -0.113 0.000 0.759 148 G HN 0.324 nan 8.290 nan 0.000 0.562 149 D N -0.353 119.692 120.400 -0.592 0.000 2.144 149 D HA -0.055 4.557 4.640 -0.047 0.000 0.200 149 D C 2.147 178.005 176.300 -0.736 0.000 0.978 149 D CA 0.887 54.466 54.000 -0.701 0.000 0.833 149 D CB -0.094 40.309 40.800 -0.660 0.000 0.961 149 D HN 0.461 nan 8.370 nan 0.000 0.470 150 Y N 1.166 121.481 120.300 0.026 0.000 2.231 150 Y HA 0.031 4.553 4.550 -0.047 0.000 0.294 150 Y C 1.710 177.628 175.900 0.031 0.000 1.120 150 Y CA 0.049 58.162 58.100 0.022 0.000 1.141 150 Y CB -1.458 37.012 38.460 0.016 0.000 1.022 150 Y HN -0.174 nan 8.280 nan 0.000 0.523 151 T N -0.072 114.531 114.554 0.082 0.000 2.856 151 T HA 0.059 4.381 4.350 -0.047 0.000 0.306 151 T C -0.328 174.393 174.700 0.036 0.000 1.062 151 T CA -0.696 61.465 62.100 0.103 0.000 1.083 151 T CB 0.685 69.670 68.868 0.195 0.000 0.984 151 T HN 0.011 nan 8.240 nan 0.000 0.542 152 D N 1.586 121.996 120.400 0.017 0.000 2.347 152 D HA 0.350 4.961 4.640 -0.047 0.000 0.235 152 D C -0.046 176.191 176.300 -0.106 0.000 1.149 152 D CA -0.149 53.826 54.000 -0.042 0.000 0.850 152 D CB 0.583 41.358 40.800 -0.041 0.000 1.061 152 D HN 0.508 nan 8.370 nan 0.000 0.487 153 I N 2.758 123.226 120.570 -0.170 0.000 2.315 153 I HA 0.163 4.305 4.170 -0.047 0.000 0.291 153 I C 0.615 176.519 176.117 -0.354 0.000 1.006 153 I CA -0.432 60.658 61.300 -0.350 0.000 1.265 153 I CB 1.020 38.824 38.000 -0.328 0.000 1.387 153 I HN 0.005 nan 8.210 nan 0.000 0.475 154 E N 6.866 126.840 120.200 -0.377 0.000 2.312 154 E HA 0.629 4.951 4.350 -0.047 0.000 0.267 154 E C -0.927 175.460 176.600 -0.355 0.000 0.894 154 E CA -0.781 55.417 56.400 -0.337 0.000 0.773 154 E CB 3.441 33.010 29.700 -0.219 0.000 1.241 154 E HN 0.438 nan 8.360 nan 0.000 0.432 155 I N 2.588 122.931 120.570 -0.378 0.000 2.447 155 I HA 0.343 4.485 4.170 -0.047 0.000 0.287 155 I C -0.799 175.277 176.117 -0.068 0.000 1.023 155 I CA -0.623 60.530 61.300 -0.245 0.000 1.083 155 I CB 1.318 39.114 38.000 -0.340 0.000 1.245 155 I HN 0.275 nan 8.210 nan 0.000 0.434 156 I N 6.339 126.909 120.570 0.000 0.000 2.406 156 I HA 0.352 4.494 4.170 -0.047 0.000 0.290 156 I C -0.514 175.637 176.117 0.057 0.000 0.999 156 I CA -0.307 61.012 61.300 0.032 0.000 1.124 156 I CB 1.727 39.721 38.000 -0.010 0.000 1.289 156 I HN 0.538 nan 8.210 nan 0.000 0.441 157 E N 5.402 125.642 120.200 0.067 0.000 2.293 157 E HA 0.901 5.222 4.350 -0.047 0.000 0.270 157 E C -1.390 175.149 176.600 -0.102 0.000 0.879 157 E CA -1.048 55.322 56.400 -0.049 0.000 0.756 157 E CB 2.044 31.797 29.700 0.089 0.000 1.208 157 E HN 0.569 nan 8.360 nan 0.000 0.428 158 A N 2.765 125.412 122.820 -0.290 0.000 2.355 158 A HA 0.757 5.049 4.320 -0.047 0.000 0.317 158 A C -1.347 175.944 177.584 -0.488 0.000 1.094 158 A CA -0.628 51.270 52.037 -0.231 0.000 0.764 158 A CB 0.640 19.531 19.000 -0.181 0.000 1.230 158 A HN 0.737 nan 8.150 nan 0.000 0.448 159 H N 0.479 119.477 119.070 -0.119 0.000 2.985 159 H HA 0.473 5.001 4.556 -0.047 0.000 0.360 159 H C 0.100 175.306 175.328 -0.202 0.000 1.221 159 H CA -0.547 55.410 56.048 -0.152 0.000 1.121 159 H CB 1.033 30.642 29.762 -0.254 0.000 1.854 159 H HN 0.884 nan 8.280 nan 0.000 0.551 160 H N 0.800 119.951 119.070 0.135 0.000 2.935 160 H HA -0.021 4.507 4.556 -0.047 0.000 0.376 160 H C 0.989 176.291 175.328 -0.043 0.000 1.307 160 H CA 0.176 56.239 56.048 0.026 0.000 1.442 160 H CB 0.902 30.688 29.762 0.040 0.000 1.427 160 H HN 0.844 nan 8.280 nan 0.000 0.615 161 R N 0.910 121.370 120.500 -0.067 0.000 2.339 161 R HA -0.079 4.232 4.340 -0.047 0.000 0.199 161 R C -0.081 176.067 176.300 -0.253 0.000 1.018 161 R CA 1.146 57.115 56.100 -0.219 0.000 1.036 161 R CB -0.527 29.606 30.300 -0.279 0.000 0.899 161 R HN 0.726 nan 8.270 nan 0.000 0.473 162 H N -0.175 119.102 119.070 0.344 0.000 2.594 162 H HA 0.224 4.752 4.556 -0.047 0.000 0.279 162 H C -0.329 175.067 175.328 0.114 0.000 1.042 162 H CA -0.538 55.660 56.048 0.249 0.000 1.177 162 H CB 0.596 30.532 29.762 0.291 0.000 1.524 162 H HN -0.016 nan 8.280 nan 0.000 0.537 163 K N 1.372 121.685 120.400 -0.145 0.000 2.379 163 K HA 0.049 4.341 4.320 -0.047 0.000 0.284 163 K C 0.791 177.344 176.600 -0.078 0.000 1.044 163 K CA -0.066 56.113 56.287 -0.181 0.000 0.974 163 K CB 0.927 33.181 32.500 -0.410 0.000 0.962 163 K HN 0.081 nan 8.250 nan 0.000 0.474 164 V N 3.352 123.245 119.914 -0.036 0.000 3.590 164 V HA 0.052 4.144 4.120 -0.047 0.000 0.265 164 V C -0.845 175.214 176.094 -0.058 0.000 1.239 164 V CA 0.662 62.945 62.300 -0.028 0.000 1.117 164 V CB -0.367 31.456 31.823 0.000 0.000 0.818 164 V HN 0.952 nan 8.190 nan 0.000 0.451 165 D N 0.930 121.278 120.400 -0.087 0.000 2.252 165 D HA 0.694 5.306 4.640 -0.047 0.000 0.245 165 D C -0.454 175.777 176.300 -0.115 0.000 1.009 165 D CA -0.110 53.829 54.000 -0.102 0.000 0.870 165 D CB 1.821 42.555 40.800 -0.110 0.000 1.251 165 D HN 0.214 nan 8.370 nan 0.000 0.460 166 A N 1.586 124.333 122.820 -0.122 0.000 2.353 166 A HA 0.703 4.995 4.320 -0.047 0.000 0.299 166 A C -2.617 174.848 177.584 -0.198 0.000 1.089 166 A CA -1.191 50.782 52.037 -0.107 0.000 0.736 166 A CB 0.709 19.672 19.000 -0.062 0.000 1.195 166 A HN 0.472 nan 8.150 nan 0.000 0.447 167 P HA 0.493 nan 4.420 nan 0.000 0.281 167 P C 0.422 177.688 177.300 -0.057 0.000 1.281 167 P CA -0.454 62.611 63.100 -0.058 0.000 0.811 167 P CB 0.795 32.477 31.700 -0.030 0.000 1.154 168 S N -1.057 114.668 115.700 0.042 0.000 2.587 168 S HA 0.171 4.613 4.470 -0.047 0.000 0.260 168 S C 1.534 176.146 174.600 0.020 0.000 1.353 168 S CA 0.167 58.375 58.200 0.013 0.000 0.995 168 S CB -0.137 63.156 63.200 0.155 0.000 0.912 168 S HN 0.593 nan 8.310 nan 0.000 0.568 169 G N -0.008 108.786 108.800 -0.011 0.000 2.421 169 G HA2 -0.051 3.881 3.960 -0.047 0.000 0.217 169 G HA3 -0.051 3.881 3.960 -0.047 0.000 0.217 169 G C 1.244 176.131 174.900 -0.021 0.000 1.143 169 G CA 0.862 45.946 45.100 -0.026 0.000 0.784 169 G HN 0.732 nan 8.290 nan 0.000 0.541 170 T N 1.566 116.103 114.554 -0.028 0.000 2.821 170 T HA 0.043 4.365 4.350 -0.047 0.000 0.267 170 T C 2.812 177.415 174.700 -0.162 0.000 1.046 170 T CA 1.355 63.349 62.100 -0.176 0.000 1.139 170 T CB -0.254 68.355 68.868 -0.431 0.000 0.871 170 T HN 0.350 nan 8.240 nan 0.000 0.454 171 A N 1.289 124.111 122.820 0.003 0.000 1.877 171 A HA 0.031 4.323 4.320 -0.047 0.000 0.216 171 A C 2.265 179.998 177.584 0.248 0.000 1.186 171 A CA 1.171 53.339 52.037 0.219 0.000 0.620 171 A CB -0.825 18.424 19.000 0.416 0.000 0.822 171 A HN 0.472 nan 8.150 nan 0.000 0.443 172 L N -0.763 120.540 121.223 0.133 0.000 2.141 172 L HA -0.168 4.144 4.340 -0.047 0.000 0.209 172 L C 3.051 179.978 176.870 0.096 0.000 1.094 172 L CA 0.879 55.783 54.840 0.106 0.000 0.763 172 L CB -0.520 41.531 42.059 -0.013 0.000 0.908 172 L HN 0.442 nan 8.230 nan 0.000 0.437 173 A N -0.073 122.769 122.820 0.036 0.000 1.902 173 A HA -0.237 4.054 4.320 -0.047 0.000 0.217 173 A C 2.314 179.919 177.584 0.035 0.000 1.181 173 A CA 1.703 53.745 52.037 0.008 0.000 0.623 173 A CB -0.474 18.502 19.000 -0.040 0.000 0.818 173 A HN 0.312 nan 8.150 nan 0.000 0.443 174 M N -0.470 119.157 119.600 0.046 0.000 2.106 174 M HA -0.164 4.287 4.480 -0.047 0.000 0.259 174 M C 2.269 178.622 176.300 0.087 0.000 1.068 174 M CA 1.633 56.968 55.300 0.057 0.000 1.100 174 M CB -0.633 32.001 32.600 0.056 0.000 1.351 174 M HN 0.518 nan 8.290 nan 0.000 0.404 175 G N -0.673 108.224 108.800 0.163 0.000 2.422 175 G HA2 -0.239 3.692 3.960 -0.047 0.000 0.218 175 G HA3 -0.239 3.692 3.960 -0.047 0.000 0.218 175 G C 1.370 176.354 174.900 0.141 0.000 1.146 175 G CA 1.152 46.372 45.100 0.200 0.000 0.769 175 G HN 0.429 nan 8.290 nan 0.000 0.547 176 E N 0.231 120.505 120.200 0.124 0.000 2.107 176 E HA 0.160 4.482 4.350 -0.047 0.000 0.191 176 E C 2.713 179.363 176.600 0.083 0.000 0.982 176 E CA 0.997 57.449 56.400 0.087 0.000 0.809 176 E CB -0.223 29.504 29.700 0.045 0.000 0.756 176 E HN 0.321 nan 8.360 nan 0.000 0.459 177 A N 0.214 123.078 122.820 0.074 0.000 1.929 177 A HA -0.092 4.200 4.320 -0.047 0.000 0.216 177 A C 2.146 179.807 177.584 0.129 0.000 1.176 177 A CA 0.937 53.028 52.037 0.090 0.000 0.628 177 A CB -0.462 18.577 19.000 0.065 0.000 0.816 177 A HN 0.274 nan 8.150 nan 0.000 0.444 178 I N -0.290 120.347 120.570 0.113 0.000 2.163 178 I HA -0.248 3.894 4.170 -0.047 0.000 0.240 178 I C 2.984 179.158 176.117 0.095 0.000 1.081 178 I CA 1.051 62.420 61.300 0.115 0.000 1.353 178 I CB -0.301 37.754 38.000 0.091 0.000 1.054 178 I HN 0.337 nan 8.210 nan 0.000 0.407 179 A N -0.243 122.633 122.820 0.093 0.000 1.940 179 A HA -0.305 3.986 4.320 -0.047 0.000 0.219 179 A C 2.321 179.972 177.584 0.111 0.000 1.176 179 A CA 2.017 54.105 52.037 0.084 0.000 0.631 179 A CB -1.034 18.018 19.000 0.088 0.000 0.814 179 A HN 0.604 nan 8.150 nan 0.000 0.446 180 H N -0.623 118.460 119.070 0.021 0.000 2.482 180 H HA 0.201 4.729 4.556 -0.047 0.000 0.286 180 H C 2.115 177.449 175.328 0.009 0.000 1.017 180 H CA 1.071 57.128 56.048 0.014 0.000 1.322 180 H CB -0.074 29.696 29.762 0.013 0.000 1.426 180 H HN 0.401 nan 8.280 nan 0.000 0.546 181 A N 1.433 124.261 122.820 0.014 0.000 1.972 181 A HA -0.057 4.235 4.320 -0.047 0.000 0.219 181 A C 2.258 179.793 177.584 -0.083 0.000 1.169 181 A CA 0.979 52.988 52.037 -0.047 0.000 0.635 181 A CB -0.534 18.483 19.000 0.027 0.000 0.810 181 A HN 0.443 nan 8.150 nan 0.000 0.446 182 L N -0.777 120.415 121.223 -0.052 0.000 2.653 182 L HA 0.106 4.417 4.340 -0.047 0.000 0.231 182 L C -0.410 176.421 176.870 -0.064 0.000 1.153 182 L CA -0.075 54.731 54.840 -0.056 0.000 0.933 182 L CB -0.398 41.642 42.059 -0.032 0.000 1.175 182 L HN 0.230 nan 8.230 nan 0.000 0.473 183 D N 0.905 121.242 120.400 -0.105 0.000 2.811 183 D HA -0.199 4.413 4.640 -0.047 0.000 0.231 183 D C 0.392 176.673 176.300 -0.031 0.000 1.157 183 D CA 1.175 55.118 54.000 -0.094 0.000 0.716 183 D CB -0.747 40.003 40.800 -0.084 0.000 1.077 183 D HN 0.424 nan 8.370 nan 0.000 0.428 184 K N -0.297 120.100 120.400 -0.005 0.000 2.303 184 K HA 0.510 4.801 4.320 -0.047 0.000 0.233 184 K C -0.310 176.317 176.600 0.045 0.000 1.046 184 K CA -0.820 55.475 56.287 0.014 0.000 0.895 184 K CB 1.629 34.135 32.500 0.010 0.000 1.220 184 K HN -0.114 nan 8.250 nan 0.000 0.470 185 D N 1.271 121.696 120.400 0.042 0.000 2.593 185 D HA 0.094 4.706 4.640 -0.047 0.000 0.251 185 D C 0.524 176.857 176.300 0.055 0.000 1.140 185 D CA -0.343 53.690 54.000 0.054 0.000 0.855 185 D CB 1.983 42.810 40.800 0.044 0.000 1.267 185 D HN 0.235 nan 8.370 nan 0.000 0.532 186 L N 5.345 126.611 121.223 0.072 0.000 2.043 186 L HA -0.255 4.056 4.340 -0.047 0.000 0.212 186 L C 2.669 179.588 176.870 0.081 0.000 1.075 186 L CA 2.815 57.709 54.840 0.090 0.000 0.752 186 L CB -0.615 41.520 42.059 0.126 0.000 0.891 186 L HN 0.593 nan 8.230 nan 0.000 0.432 187 K N -0.812 119.634 120.400 0.076 0.000 2.173 187 K HA -0.179 4.113 4.320 -0.047 0.000 0.207 187 K C 1.145 177.777 176.600 0.053 0.000 1.046 187 K CA 2.018 58.349 56.287 0.073 0.000 0.929 187 K CB -1.184 31.349 32.500 0.056 0.000 0.720 187 K HN 0.672 nan 8.250 nan 0.000 0.453 188 D N -0.721 119.702 120.400 0.038 0.000 3.139 188 D HA 0.300 4.912 4.640 -0.047 0.000 0.268 188 D C 0.565 176.872 176.300 0.011 0.000 1.322 188 D CA 0.428 54.443 54.000 0.024 0.000 0.940 188 D CB -0.404 40.407 40.800 0.019 0.000 1.050 188 D HN 0.698 nan 8.370 nan 0.000 0.503 189 C N -2.706 116.596 119.300 0.003 0.000 4.257 189 C HA 0.334 4.766 4.460 -0.047 0.000 0.353 189 C C 0.765 175.729 174.990 -0.045 0.000 2.819 189 C CA -0.651 58.356 59.018 -0.019 0.000 1.543 189 C CB -0.917 26.811 27.740 -0.021 0.000 1.973 189 C HN 0.343 nan 8.230 nan 0.000 0.391 190 A N 1.274 124.064 122.820 -0.050 0.000 2.407 190 A HA 0.649 4.941 4.320 -0.047 0.000 0.248 190 A C -0.053 177.374 177.584 -0.262 0.000 1.082 190 A CA 0.591 52.535 52.037 -0.155 0.000 0.785 190 A CB 0.572 19.355 19.000 -0.360 0.000 1.020 190 A HN 1.897 nan 8.150 nan 0.000 0.489 191 V N 2.833 122.585 119.914 -0.270 0.000 2.488 191 V HA 0.541 4.633 4.120 -0.047 0.000 0.293 191 V C -0.749 175.292 176.094 -0.088 0.000 1.027 191 V CA -0.469 61.725 62.300 -0.177 0.000 0.862 191 V CB 0.661 32.444 31.823 -0.067 0.000 1.008 191 V HN 0.827 nan 8.190 nan 0.000 0.428 192 Y N 3.382 123.781 120.300 0.165 0.000 2.510 192 Y HA 0.450 4.972 4.550 -0.047 0.000 0.273 192 Y C 1.237 177.187 175.900 0.084 0.000 1.119 192 Y CA 0.295 58.469 58.100 0.123 0.000 1.286 192 Y CB 0.412 38.864 38.460 -0.014 0.000 1.061 192 Y HN 0.723 nan 8.280 nan 0.000 0.542 193 S N -0.118 115.690 115.700 0.179 0.000 2.564 193 S HA 0.692 5.134 4.470 -0.047 0.000 0.274 193 S C -0.830 173.809 174.600 0.064 0.000 1.124 193 S CA -1.167 57.100 58.200 0.112 0.000 0.869 193 S CB 2.535 65.789 63.200 0.091 0.000 1.105 193 S HN 0.087 nan 8.310 nan 0.000 0.472 194 R N 1.023 121.550 120.500 0.044 0.000 2.521 194 R HA 0.480 4.791 4.340 -0.047 0.000 0.295 194 R C -1.376 174.934 176.300 0.016 0.000 1.183 194 R CA -0.291 55.821 56.100 0.020 0.000 0.957 194 R CB 1.650 31.954 30.300 0.006 0.000 1.171 194 R HN 0.695 nan 8.270 nan 0.000 0.494 195 E N 1.755 121.965 120.200 0.017 0.000 2.292 195 E HA 0.474 4.796 4.350 -0.047 0.000 0.272 195 E C -0.101 176.512 176.600 0.022 0.000 0.881 195 E CA -0.186 56.226 56.400 0.019 0.000 0.754 195 E CB 1.931 31.646 29.700 0.026 0.000 1.201 195 E HN 0.694 nan 8.360 nan 0.000 0.425 196 G N 2.880 111.694 108.800 0.024 0.000 2.553 196 G HA2 -0.319 3.612 3.960 -0.047 0.000 0.242 196 G HA3 -0.319 3.612 3.960 -0.047 0.000 0.242 196 G C -0.606 174.322 174.900 0.046 0.000 1.277 196 G CA 0.216 45.343 45.100 0.046 0.000 0.910 196 G HN 0.808 nan 8.290 nan 0.000 0.576 197 H N 0.429 119.503 119.070 0.007 0.000 2.864 197 H HA 0.580 5.108 4.556 -0.047 0.000 0.281 197 H C 0.101 175.433 175.328 0.006 0.000 1.093 197 H CA 0.959 57.010 56.048 0.005 0.000 1.453 197 H CB 0.749 30.514 29.762 0.005 0.000 1.462 197 H HN 0.715 nan 8.280 nan 0.000 0.480 198 T N 4.472 118.814 114.554 -0.353 0.000 3.050 198 T HA 0.377 4.699 4.350 -0.047 0.000 0.310 198 T C 0.605 175.137 174.700 -0.280 0.000 0.978 198 T CA -0.123 61.865 62.100 -0.187 0.000 1.013 198 T CB 0.020 68.853 68.868 -0.058 0.000 1.000 198 T HN 0.961 nan 8.240 nan 0.000 0.447 199 G N 3.210 111.901 108.800 -0.182 0.000 3.269 199 G HA2 0.049 3.980 3.960 -0.047 0.000 0.267 199 G HA3 0.049 3.980 3.960 -0.047 0.000 0.267 199 G C 0.072 174.918 174.900 -0.090 0.000 1.280 199 G CA -0.295 44.747 45.100 -0.096 0.000 0.962 199 G HN 0.875 nan 8.290 nan 0.000 0.648 200 E N -0.383 119.787 120.200 -0.051 0.000 2.459 200 E HA -0.025 4.297 4.350 -0.047 0.000 0.264 200 E C 0.784 177.363 176.600 -0.035 0.000 1.055 200 E CA -0.031 56.345 56.400 -0.040 0.000 0.957 200 E CB 0.605 30.293 29.700 -0.020 0.000 0.952 200 E HN 0.472 nan 8.360 nan 0.000 0.448 201 R N 1.500 121.978 120.500 -0.037 0.000 2.537 201 R HA 0.081 4.392 4.340 -0.047 0.000 0.280 201 R C -0.768 175.516 176.300 -0.028 0.000 1.058 201 R CA -0.303 55.775 56.100 -0.037 0.000 1.057 201 R CB 0.535 30.810 30.300 -0.042 0.000 0.973 201 R HN 0.280 nan 8.270 nan 0.000 0.438 202 V N 7.791 127.688 119.914 -0.028 0.000 2.488 202 V HA 0.186 4.278 4.120 -0.047 0.000 0.277 202 V C -1.810 174.269 176.094 -0.026 0.000 1.046 202 V CA -1.613 60.674 62.300 -0.021 0.000 0.986 202 V CB 1.072 32.885 31.823 -0.017 0.000 0.989 202 V HN 0.840 nan 8.190 nan 0.000 0.475 203 P HA 0.193 nan 4.420 nan 0.000 0.267 203 P C 1.033 178.318 177.300 -0.025 0.000 1.200 203 P CA 1.079 64.168 63.100 -0.019 0.000 0.772 203 P CB 0.583 32.279 31.700 -0.007 0.000 0.855 204 G N 0.824 109.605 108.800 -0.033 0.000 2.267 204 G HA2 -0.259 3.673 3.960 -0.047 0.000 0.257 204 G HA3 -0.259 3.673 3.960 -0.047 0.000 0.257 204 G C 0.422 175.292 174.900 -0.048 0.000 0.998 204 G CA 0.608 45.685 45.100 -0.039 0.000 0.620 204 G HN 0.904 nan 8.290 nan 0.000 0.529 205 T N -0.648 113.873 114.554 -0.055 0.000 2.900 205 T HA 0.570 4.892 4.350 -0.047 0.000 0.307 205 T C 0.466 175.097 174.700 -0.114 0.000 1.065 205 T CA -0.087 61.969 62.100 -0.074 0.000 1.105 205 T CB 1.553 70.379 68.868 -0.071 0.000 0.979 205 T HN 0.581 nan 8.240 nan 0.000 0.544 206 I N 2.301 122.783 120.570 -0.145 0.000 2.428 206 I HA 0.394 4.535 4.170 -0.047 0.000 0.279 206 I C 1.024 176.926 176.117 -0.358 0.000 1.040 206 I CA -0.833 60.315 61.300 -0.255 0.000 1.171 206 I CB 0.786 38.657 38.000 -0.215 0.000 1.312 206 I HN 0.933 nan 8.210 nan 0.000 0.470 207 G N 4.995 113.583 108.800 -0.354 0.000 2.448 207 G HA2 0.600 4.531 3.960 -0.047 0.000 0.285 207 G HA3 0.600 4.531 3.960 -0.047 0.000 0.285 207 G C -1.089 173.501 174.900 -0.518 0.000 1.176 207 G CA -0.192 44.732 45.100 -0.293 0.000 0.852 207 G HN 0.323 nan 8.290 nan 0.000 0.530 208 F N 0.303 120.202 119.950 -0.086 0.000 2.482 208 F HA 0.629 5.128 4.527 -0.047 0.000 0.331 208 F C 0.478 176.303 175.800 0.041 0.000 1.115 208 F CA -0.576 57.434 58.000 0.017 0.000 0.955 208 F CB 2.612 41.703 39.000 0.151 0.000 1.136 208 F HN 0.618 nan 8.300 nan 0.000 0.452 209 A N 2.002 124.936 122.820 0.189 0.000 2.343 209 A HA 0.801 5.093 4.320 -0.047 0.000 0.316 209 A C -0.792 176.869 177.584 0.129 0.000 1.104 209 A CA -0.540 51.568 52.037 0.120 0.000 0.768 209 A CB 1.096 20.123 19.000 0.044 0.000 1.213 209 A HN 0.636 nan 8.150 nan 0.000 0.456 210 T N 1.835 116.453 114.554 0.106 0.000 2.812 210 T HA 0.543 4.865 4.350 -0.047 0.000 0.282 210 T C -0.799 173.928 174.700 0.046 0.000 0.990 210 T CA -0.271 61.883 62.100 0.091 0.000 0.960 210 T CB 1.288 70.212 68.868 0.092 0.000 0.948 210 T HN 0.470 nan 8.240 nan 0.000 0.438 211 V N 4.897 124.828 119.914 0.028 0.000 2.495 211 V HA 0.613 4.704 4.120 -0.047 0.000 0.298 211 V C -0.348 175.742 176.094 -0.006 0.000 1.031 211 V CA -0.913 61.387 62.300 -0.000 0.000 0.871 211 V CB 1.696 33.507 31.823 -0.021 0.000 0.988 211 V HN 0.650 nan 8.190 nan 0.000 0.432 212 R N 3.655 124.145 120.500 -0.018 0.000 2.422 212 R HA 0.833 5.144 4.340 -0.047 0.000 0.307 212 R C -0.741 175.534 176.300 -0.042 0.000 1.004 212 R CA -0.272 55.805 56.100 -0.039 0.000 0.882 212 R CB 1.737 32.009 30.300 -0.046 0.000 1.164 212 R HN 0.836 nan 8.270 nan 0.000 0.489 213 A N 0.901 123.697 122.820 -0.039 0.000 2.589 213 A HA 0.699 4.990 4.320 -0.047 0.000 0.296 213 A C 0.474 178.051 177.584 -0.011 0.000 1.062 213 A CA -0.084 51.935 52.037 -0.030 0.000 0.686 213 A CB 1.364 20.350 19.000 -0.023 0.000 1.282 213 A HN 0.708 nan 8.150 nan 0.000 0.404 214 G N 1.808 110.597 108.800 -0.018 0.000 2.661 214 G HA2 -0.297 3.634 3.960 -0.047 0.000 0.327 214 G HA3 -0.297 3.634 3.960 -0.047 0.000 0.327 214 G C 0.441 175.370 174.900 0.047 0.000 1.320 214 G CA 1.658 46.759 45.100 0.002 0.000 0.997 214 G HN 1.923 nan 8.290 nan 0.000 0.543 215 D N 0.139 120.575 120.400 0.060 0.000 2.363 215 D HA 0.214 4.826 4.640 -0.047 0.000 0.214 215 D C 1.124 177.494 176.300 0.116 0.000 1.093 215 D CA -0.386 53.665 54.000 0.085 0.000 0.837 215 D CB -0.439 40.387 40.800 0.045 0.000 0.948 215 D HN 0.616 nan 8.370 nan 0.000 0.507 216 I N 1.418 122.052 120.570 0.107 0.000 3.085 216 I HA -0.190 3.952 4.170 -0.047 0.000 0.302 216 I C 1.675 177.890 176.117 0.164 0.000 1.234 216 I CA -0.083 61.261 61.300 0.074 0.000 1.396 216 I CB 0.748 38.738 38.000 -0.016 0.000 1.385 216 I HN -0.164 nan 8.210 nan 0.000 0.533 217 V N 5.895 125.884 119.914 0.126 0.000 2.307 217 V HA -0.009 4.083 4.120 -0.047 0.000 0.245 217 V C 1.157 177.388 176.094 0.229 0.000 1.045 217 V CA 1.691 64.108 62.300 0.195 0.000 1.024 217 V CB -0.767 31.135 31.823 0.131 0.000 0.651 217 V HN 1.043 nan 8.190 nan 0.000 0.449 218 G N -0.033 108.780 108.800 0.022 0.000 2.093 218 G HA2 0.396 4.328 3.960 -0.047 0.000 0.298 218 G HA3 0.396 4.328 3.960 -0.047 0.000 0.298 218 G C -1.285 173.476 174.900 -0.231 0.000 1.713 218 G CA -0.734 44.239 45.100 -0.212 0.000 0.907 218 G HN 0.264 nan 8.290 nan 0.000 0.702 219 E N 1.191 121.072 120.200 -0.533 0.000 2.256 219 E HA 0.576 4.898 4.350 -0.047 0.000 0.268 219 E C -1.348 174.936 176.600 -0.526 0.000 0.877 219 E CA -0.920 55.285 56.400 -0.325 0.000 0.757 219 E CB 2.369 31.949 29.700 -0.201 0.000 1.183 219 E HN 0.616 nan 8.360 nan 0.000 0.418 220 H N 0.399 119.496 119.070 0.045 0.000 2.689 220 H HA 0.393 4.920 4.556 -0.047 0.000 0.346 220 H C -0.904 174.460 175.328 0.059 0.000 1.037 220 H CA -0.635 55.457 56.048 0.073 0.000 1.234 220 H CB 2.095 31.932 29.762 0.124 0.000 1.572 220 H HN 0.383 nan 8.280 nan 0.000 0.524 221 T N 1.768 116.406 114.554 0.139 0.000 2.879 221 T HA 0.739 5.061 4.350 -0.047 0.000 0.290 221 T C -0.829 173.879 174.700 0.015 0.000 0.993 221 T CA -0.735 61.408 62.100 0.071 0.000 0.975 221 T CB 0.711 69.595 68.868 0.026 0.000 0.981 221 T HN 0.679 nan 8.240 nan 0.000 0.439 222 A N 6.286 129.099 122.820 -0.010 0.000 2.260 222 A HA 0.728 5.019 4.320 -0.047 0.000 0.314 222 A C 0.183 177.626 177.584 -0.236 0.000 1.257 222 A CA -0.978 50.966 52.037 -0.155 0.000 0.871 222 A CB 0.256 19.176 19.000 -0.133 0.000 1.166 222 A HN 1.106 nan 8.150 nan 0.000 0.522 223 M N 1.527 120.922 119.600 -0.342 0.000 2.268 223 M HA 0.779 5.231 4.480 -0.047 0.000 0.344 223 M C -1.994 174.022 176.300 -0.474 0.000 1.106 223 M CA -0.065 55.075 55.300 -0.266 0.000 1.010 223 M CB 0.855 33.383 32.600 -0.119 0.000 1.649 223 M HN 0.361 nan 8.290 nan 0.000 0.443 224 F N 3.343 123.281 119.950 -0.019 0.000 2.311 224 F HA 0.675 5.174 4.527 -0.047 0.000 0.371 224 F C 0.076 175.875 175.800 -0.002 0.000 1.083 224 F CA -0.583 57.408 58.000 -0.015 0.000 1.113 224 F CB 1.269 40.267 39.000 -0.004 0.000 1.349 224 F HN 0.818 nan 8.300 nan 0.000 0.470 225 A N 2.638 125.518 122.820 0.100 0.000 2.271 225 A HA 0.606 4.898 4.320 -0.047 0.000 0.317 225 A C -0.742 176.886 177.584 0.075 0.000 1.245 225 A CA -0.388 51.687 52.037 0.064 0.000 0.857 225 A CB 0.789 19.793 19.000 0.007 0.000 1.175 225 A HN 0.557 nan 8.150 nan 0.000 0.512 226 D N 1.159 121.604 120.400 0.076 0.000 2.689 226 D HA 0.455 5.066 4.640 -0.047 0.000 0.255 226 D C -0.244 176.083 176.300 0.045 0.000 1.113 226 D CA -0.575 53.471 54.000 0.075 0.000 1.115 226 D CB 0.930 41.784 40.800 0.090 0.000 1.334 226 D HN 0.287 nan 8.370 nan 0.000 0.621 227 I N 0.930 121.522 120.570 0.037 0.000 2.471 227 I HA 0.312 4.454 4.170 -0.047 0.000 0.286 227 I C 1.601 177.728 176.117 0.017 0.000 1.079 227 I CA 0.519 61.831 61.300 0.021 0.000 1.398 227 I CB 0.029 38.038 38.000 0.015 0.000 1.403 227 I HN 0.815 nan 8.210 nan 0.000 0.530 228 G N 5.660 114.468 108.800 0.014 0.000 2.234 228 G HA2 -0.191 3.740 3.960 -0.047 0.000 0.235 228 G HA3 -0.191 3.740 3.960 -0.047 0.000 0.235 228 G C -0.017 174.891 174.900 0.015 0.000 0.997 228 G CA 0.299 45.406 45.100 0.010 0.000 0.623 228 G HN 0.787 nan 8.290 nan 0.000 0.514 229 E N -1.097 119.117 120.200 0.024 0.000 2.422 229 E HA 0.649 4.971 4.350 -0.047 0.000 0.280 229 E C -0.829 175.798 176.600 0.044 0.000 1.091 229 E CA -1.126 55.292 56.400 0.030 0.000 0.849 229 E CB 0.907 30.624 29.700 0.029 0.000 1.353 229 E HN 0.758 nan 8.360 nan 0.000 0.449 230 R N 1.577 122.106 120.500 0.049 0.000 2.584 230 R HA 0.527 4.839 4.340 -0.047 0.000 0.276 230 R C -1.559 174.792 176.300 0.086 0.000 1.046 230 R CA -1.006 55.136 56.100 0.071 0.000 0.906 230 R CB 1.625 31.955 30.300 0.051 0.000 1.215 230 R HN 0.597 nan 8.270 nan 0.000 0.449 231 L N 2.889 124.197 121.223 0.143 0.000 2.307 231 L HA 0.464 4.776 4.340 -0.047 0.000 0.284 231 L C -0.665 176.324 176.870 0.199 0.000 1.023 231 L CA -0.555 54.377 54.840 0.153 0.000 0.810 231 L CB 1.733 43.883 42.059 0.152 0.000 1.231 231 L HN 0.816 nan 8.230 nan 0.000 0.423 232 E N 5.762 126.040 120.200 0.130 0.000 2.222 232 E HA 0.527 4.848 4.350 -0.047 0.000 0.267 232 E C -1.083 175.585 176.600 0.114 0.000 0.884 232 E CA -0.616 55.849 56.400 0.110 0.000 0.764 232 E CB 2.997 32.727 29.700 0.050 0.000 1.169 232 E HN 0.460 nan 8.360 nan 0.000 0.413 233 I N 2.369 123.015 120.570 0.128 0.000 2.410 233 I HA 0.297 4.439 4.170 -0.047 0.000 0.286 233 I C -0.644 175.535 176.117 0.104 0.000 1.009 233 I CA -0.465 60.907 61.300 0.120 0.000 1.111 233 I CB 1.875 39.973 38.000 0.164 0.000 1.262 233 I HN 0.443 nan 8.210 nan 0.000 0.443 234 T N 4.031 118.636 114.554 0.085 0.000 2.887 234 T HA 0.392 4.714 4.350 -0.047 0.000 0.288 234 T C -0.893 173.866 174.700 0.099 0.000 1.021 234 T CA -0.511 61.641 62.100 0.087 0.000 1.000 234 T CB 1.895 70.784 68.868 0.035 0.000 1.034 234 T HN 0.412 nan 8.240 nan 0.000 0.467 235 H N 2.297 121.415 119.070 0.080 0.000 2.658 235 H HA 0.443 4.970 4.556 -0.047 0.000 0.337 235 H C -1.094 174.275 175.328 0.069 0.000 1.009 235 H CA -0.569 55.526 56.048 0.079 0.000 1.231 235 H CB 1.026 30.853 29.762 0.108 0.000 1.508 235 H HN 0.470 nan 8.280 nan 0.000 0.517 236 K N 3.265 123.388 120.400 -0.462 0.000 2.323 236 K HA 0.573 4.865 4.320 -0.047 0.000 0.259 236 K C -0.966 175.479 176.600 -0.258 0.000 0.947 236 K CA -0.835 55.318 56.287 -0.223 0.000 0.819 236 K CB 2.171 34.571 32.500 -0.166 0.000 1.109 236 K HN 0.557 nan 8.250 nan 0.000 0.429 237 A N 1.480 124.295 122.820 -0.010 0.000 2.276 237 A HA 0.305 4.596 4.320 -0.047 0.000 0.316 237 A C 0.764 178.352 177.584 0.006 0.000 1.229 237 A CA -0.503 51.564 52.037 0.049 0.000 0.851 237 A CB 0.617 19.721 19.000 0.173 0.000 1.165 237 A HN 0.807 nan 8.150 nan 0.000 0.513 238 S N 1.118 116.803 115.700 -0.024 0.000 2.483 238 S HA 0.290 4.732 4.470 -0.047 0.000 0.221 238 S C 0.808 175.412 174.600 0.006 0.000 1.030 238 S CA 0.671 58.863 58.200 -0.014 0.000 0.925 238 S CB -0.340 62.840 63.200 -0.032 0.000 0.795 238 S HN 1.838 nan 8.310 nan 0.000 0.511 239 S N 0.135 115.834 115.700 -0.003 0.000 2.672 239 S HA 0.541 4.983 4.470 -0.047 0.000 0.271 239 S C -0.472 174.139 174.600 0.019 0.000 1.171 239 S CA -1.001 57.209 58.200 0.016 0.000 0.817 239 S CB 1.043 64.242 63.200 -0.003 0.000 1.150 239 S HN 0.113 nan 8.310 nan 0.000 0.478 240 R N -0.054 120.493 120.500 0.078 0.000 2.320 240 R HA 0.285 4.597 4.340 -0.047 0.000 0.211 240 R C 1.493 177.827 176.300 0.056 0.000 0.931 240 R CA -0.026 56.178 56.100 0.174 0.000 1.071 240 R CB -0.259 30.242 30.300 0.335 0.000 1.025 240 R HN 0.513 nan 8.270 nan 0.000 0.495 241 M N 0.009 119.593 119.600 -0.027 0.000 2.267 241 M HA -0.171 4.280 4.480 -0.047 0.000 0.263 241 M C 2.134 178.366 176.300 -0.115 0.000 1.063 241 M CA 1.597 56.862 55.300 -0.059 0.000 1.090 241 M CB -0.713 31.857 32.600 -0.051 0.000 1.392 241 M HN 0.131 nan 8.290 nan 0.000 0.422 242 T N 0.121 114.533 114.554 -0.237 0.000 2.759 242 T HA -0.162 4.160 4.350 -0.047 0.000 0.269 242 T C 1.443 175.952 174.700 -0.319 0.000 1.042 242 T CA 1.420 63.322 62.100 -0.330 0.000 1.140 242 T CB -0.132 68.463 68.868 -0.455 0.000 0.864 242 T HN 0.235 nan 8.240 nan 0.000 0.455 243 F N 1.754 121.760 119.950 0.093 0.000 2.146 243 F HA 0.241 4.740 4.527 -0.048 0.000 0.298 243 F C 2.827 178.620 175.800 -0.012 0.000 1.096 243 F CA 0.497 58.577 58.000 0.134 0.000 1.275 243 F CB -1.416 37.686 39.000 0.170 0.000 1.008 243 F HN 0.242 nan 8.300 nan 0.000 0.480 244 A N 0.633 123.457 122.820 0.006 0.000 1.883 244 A HA -0.219 4.073 4.320 -0.047 0.000 0.217 244 A C 2.186 179.710 177.584 -0.100 0.000 1.186 244 A CA 2.027 53.958 52.037 -0.178 0.000 0.624 244 A CB -0.953 17.945 19.000 -0.170 0.000 0.822 244 A HN 0.343 nan 8.150 nan 0.000 0.444 245 N N 0.130 118.805 118.700 -0.041 0.000 2.094 245 N HA -0.135 4.577 4.740 -0.047 0.000 0.191 245 N C 1.784 177.318 175.510 0.041 0.000 1.023 245 N CA 1.650 54.695 53.050 -0.009 0.000 0.857 245 N CB -0.850 37.634 38.487 -0.005 0.000 1.013 245 N HN 0.500 nan 8.380 nan 0.000 0.426 246 G N 0.127 108.993 108.800 0.110 0.000 2.421 246 G HA2 -0.051 3.881 3.960 -0.047 0.000 0.217 246 G HA3 -0.051 3.881 3.960 -0.047 0.000 0.217 246 G C 1.648 176.697 174.900 0.249 0.000 1.143 246 G CA 0.934 46.168 45.100 0.223 0.000 0.784 246 G HN 0.446 nan 8.290 nan 0.000 0.541 247 A N 0.345 123.187 122.820 0.037 0.000 1.877 247 A HA 0.050 4.342 4.320 -0.047 0.000 0.216 247 A C 2.591 180.156 177.584 -0.032 0.000 1.186 247 A CA 1.838 53.733 52.037 -0.237 0.000 0.620 247 A CB -0.668 18.069 19.000 -0.440 0.000 0.822 247 A HN 0.236 nan 8.150 nan 0.000 0.443 248 V N -0.217 119.681 119.914 -0.028 0.000 2.343 248 V HA -0.234 3.858 4.120 -0.047 0.000 0.247 248 V C 2.697 178.836 176.094 0.075 0.000 1.051 248 V CA 2.250 64.557 62.300 0.012 0.000 1.036 248 V CB -0.821 30.992 31.823 -0.016 0.000 0.654 248 V HN 0.434 nan 8.190 nan 0.000 0.451 249 R N 0.805 121.359 120.500 0.090 0.000 2.105 249 R HA -0.111 4.200 4.340 -0.047 0.000 0.239 249 R C 2.529 178.938 176.300 0.181 0.000 1.135 249 R CA 1.747 57.919 56.100 0.121 0.000 0.967 249 R CB -1.154 29.209 30.300 0.104 0.000 0.861 249 R HN 0.587 nan 8.270 nan 0.000 0.442 250 S N 0.365 116.187 115.700 0.203 0.000 2.383 250 S HA -0.098 4.344 4.470 -0.047 0.000 0.227 250 S C 2.048 176.853 174.600 0.341 0.000 1.026 250 S CA 1.010 59.374 58.200 0.274 0.000 0.981 250 S CB -0.387 63.024 63.200 0.352 0.000 0.818 250 S HN 0.473 nan 8.310 nan 0.000 0.472 251 A N 1.846 124.807 122.820 0.236 0.000 1.865 251 A HA -0.095 4.196 4.320 -0.047 0.000 0.217 251 A C 2.150 179.851 177.584 0.195 0.000 1.191 251 A CA 1.623 53.780 52.037 0.199 0.000 0.623 251 A CB -0.892 18.180 19.000 0.120 0.000 0.826 251 A HN 0.413 nan 8.150 nan 0.000 0.444 252 L N -1.850 119.477 121.223 0.173 0.000 2.131 252 L HA -0.121 4.191 4.340 -0.047 0.000 0.210 252 L C 2.104 179.095 176.870 0.202 0.000 1.092 252 L CA 2.094 57.026 54.840 0.154 0.000 0.759 252 L CB -0.517 41.617 42.059 0.125 0.000 0.903 252 L HN 0.683 nan 8.230 nan 0.000 0.435 253 W N -0.881 120.447 121.300 0.048 0.000 2.518 253 W HA -0.048 4.584 4.660 -0.046 0.000 0.273 253 W C 1.970 178.496 176.519 0.011 0.000 1.247 253 W CA 0.754 58.110 57.345 0.019 0.000 1.288 253 W CB 0.044 29.512 29.460 0.015 0.000 1.107 253 W HN 0.063 nan 8.180 nan 0.000 0.586 254 L N 1.156 122.544 121.223 0.274 0.000 2.131 254 L HA -0.158 4.153 4.340 -0.047 0.000 0.210 254 L C 1.889 178.720 176.870 -0.066 0.000 1.092 254 L CA 1.248 56.155 54.840 0.112 0.000 0.759 254 L CB -1.179 41.039 42.059 0.264 0.000 0.903 254 L HN -0.036 nan 8.230 nan 0.000 0.435 255 S N 0.794 116.485 115.700 -0.014 0.000 2.973 255 S HA 0.161 4.603 4.470 -0.047 0.000 0.357 255 S C 0.988 175.522 174.600 -0.110 0.000 1.159 255 S CA 0.452 58.635 58.200 -0.028 0.000 1.423 255 S CB -0.379 62.824 63.200 0.005 0.000 1.115 255 S HN 0.627 nan 8.310 nan 0.000 0.563 256 G N 3.049 111.790 108.800 -0.097 0.000 2.159 256 G HA2 -0.128 3.804 3.960 -0.047 0.000 0.170 256 G HA3 -0.128 3.804 3.960 -0.047 0.000 0.170 256 G C -0.200 174.592 174.900 -0.180 0.000 1.007 256 G CA -0.113 44.908 45.100 -0.132 0.000 0.672 256 G HN 0.790 nan 8.290 nan 0.000 0.507 257 K N -0.533 119.769 120.400 -0.162 0.000 2.350 257 K HA 0.833 5.125 4.320 -0.047 0.000 0.241 257 K C -0.169 176.443 176.600 0.020 0.000 0.994 257 K CA -0.958 55.253 56.287 -0.127 0.000 0.839 257 K CB 2.074 34.393 32.500 -0.302 0.000 1.244 257 K HN -0.052 nan 8.250 nan 0.000 0.443 258 E N 0.105 120.358 120.200 0.090 0.000 2.614 258 E HA 0.091 4.413 4.350 -0.047 0.000 0.192 258 E C -0.259 176.416 176.600 0.126 0.000 0.930 258 E CA 0.135 56.597 56.400 0.103 0.000 1.346 258 E CB 0.424 30.159 29.700 0.059 0.000 1.252 258 E HN 0.619 nan 8.360 nan 0.000 0.647 259 S N -1.130 114.691 115.700 0.200 0.000 2.423 259 S HA 0.519 4.961 4.470 -0.047 0.000 0.244 259 S C 1.276 175.924 174.600 0.080 0.000 1.267 259 S CA -0.168 58.145 58.200 0.188 0.000 0.988 259 S CB -0.381 63.003 63.200 0.307 0.000 0.978 259 S HN 0.202 nan 8.310 nan 0.000 0.506 260 G N -0.349 108.364 108.800 -0.144 0.000 2.522 260 G HA2 0.334 4.266 3.960 -0.047 0.000 0.223 260 G HA3 0.334 4.266 3.960 -0.047 0.000 0.223 260 G C -0.557 173.919 174.900 -0.707 0.000 1.565 260 G CA -0.562 44.299 45.100 -0.398 0.000 1.053 260 G HN 0.512 nan 8.290 nan 0.000 0.547 261 L N 0.441 121.218 121.223 -0.742 0.000 2.272 261 L HA 0.557 4.869 4.340 -0.047 0.000 0.289 261 L C -1.153 175.317 176.870 -0.666 0.000 1.032 261 L CA -0.422 54.129 54.840 -0.481 0.000 0.810 261 L CB 0.774 42.710 42.059 -0.206 0.000 1.205 261 L HN 0.242 nan 8.230 nan 0.000 0.422 262 F N 1.611 121.648 119.950 0.144 0.000 2.640 262 F HA 0.512 5.010 4.527 -0.049 0.000 0.324 262 F C -0.002 175.792 175.800 -0.010 0.000 1.077 262 F CA -0.914 57.141 58.000 0.091 0.000 0.965 262 F CB 1.618 40.736 39.000 0.198 0.000 1.351 262 F HN 0.452 nan 8.300 nan 0.000 0.487 263 D N -1.030 119.424 120.400 0.091 0.000 2.758 263 D HA 0.305 4.917 4.640 -0.047 0.000 0.279 263 D C 0.641 176.813 176.300 -0.213 0.000 1.111 263 D CA -0.576 53.359 54.000 -0.108 0.000 1.109 263 D CB 0.486 41.188 40.800 -0.163 0.000 1.428 263 D HN 0.236 nan 8.370 nan 0.000 0.586 264 M N -0.480 118.955 119.600 -0.275 0.000 2.279 264 M HA 0.007 4.459 4.480 -0.047 0.000 0.264 264 M C 1.878 178.041 176.300 -0.228 0.000 1.062 264 M CA 1.213 56.354 55.300 -0.264 0.000 1.099 264 M CB -0.898 31.544 32.600 -0.264 0.000 1.394 264 M HN 0.450 nan 8.290 nan 0.000 0.426 265 R N 0.469 120.863 120.500 -0.176 0.000 2.103 265 R HA -0.166 4.145 4.340 -0.047 0.000 0.242 265 R C 1.831 178.039 176.300 -0.154 0.000 1.142 265 R CA 1.646 57.670 56.100 -0.126 0.000 0.960 265 R CB -0.245 30.009 30.300 -0.077 0.000 0.858 265 R HN 0.441 nan 8.270 nan 0.000 0.439 266 D N -0.482 119.792 120.400 -0.210 0.000 2.103 266 D HA -0.098 4.514 4.640 -0.047 0.000 0.199 266 D C 1.934 177.820 176.300 -0.689 0.000 0.978 266 D CA 1.216 55.048 54.000 -0.281 0.000 0.829 266 D CB -0.061 40.652 40.800 -0.145 0.000 0.981 266 D HN 0.040 nan 8.370 nan 0.000 0.464 267 V N 1.202 120.514 119.914 -1.004 0.000 2.407 267 V HA -0.194 3.898 4.120 -0.047 0.000 0.248 267 V C 2.173 177.886 176.094 -0.635 0.000 1.055 267 V CA 1.123 62.591 62.300 -1.387 0.000 1.049 267 V CB -0.155 31.195 31.823 -0.788 0.000 0.662 267 V HN 0.125 nan 8.190 nan 0.000 0.455 268 L N -0.492 120.528 121.223 -0.338 0.000 2.567 268 L HA 0.248 4.560 4.340 -0.047 0.000 0.225 268 L C 0.867 177.691 176.870 -0.077 0.000 1.119 268 L CA 0.731 55.482 54.840 -0.149 0.000 0.871 268 L CB -0.851 41.138 42.059 -0.117 0.000 1.036 268 L HN 0.422 nan 8.230 nan 0.000 0.459 269 D N -0.967 119.386 120.400 -0.077 0.000 2.708 269 D HA -0.253 4.359 4.640 -0.047 0.000 0.236 269 D C 1.289 177.585 176.300 -0.007 0.000 1.146 269 D CA 0.476 54.472 54.000 -0.008 0.000 0.662 269 D CB -0.942 39.879 40.800 0.036 0.000 1.059 269 D HN 0.241 nan 8.370 nan 0.000 0.428 270 L N -0.291 120.916 121.223 -0.027 0.000 2.291 270 L HA -0.058 4.254 4.340 -0.047 0.000 0.214 270 L C 2.023 178.891 176.870 -0.002 0.000 1.120 270 L CA 0.620 55.450 54.840 -0.018 0.000 0.799 270 L CB -0.277 41.762 42.059 -0.035 0.000 0.925 270 L HN 0.224 nan 8.230 nan 0.000 0.446 271 N N 0.342 119.045 118.700 0.004 0.000 2.459 271 N HA -0.082 4.629 4.740 -0.047 0.000 0.181 271 N C 0.661 176.184 175.510 0.021 0.000 1.046 271 N CA 0.755 53.815 53.050 0.016 0.000 0.904 271 N CB -0.010 38.494 38.487 0.027 0.000 0.964 271 N HN 0.417 nan 8.380 nan 0.000 0.444 272 N N 0.601 119.314 118.700 0.021 0.000 2.338 272 N HA 0.112 4.824 4.740 -0.047 0.000 0.251 272 N C -0.094 175.427 175.510 0.018 0.000 1.199 272 N CA -0.132 52.932 53.050 0.022 0.000 0.879 272 N CB 1.069 39.573 38.487 0.029 0.000 1.159 272 N HN 0.192 nan 8.380 nan 0.000 0.514 273 L N 0.000 121.231 121.223 0.013 0.000 2.949 273 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 273 L CA 0.000 54.846 54.840 0.010 0.000 0.813 273 L CB 0.000 42.064 42.059 0.008 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502