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 1arz_1_D DATA FIRST_RESID 3 DATA SEQUENCE DANIRVAIAG AGGRMGRQLI QAALALEGVQ LGAALEREGS SLLGSDAGEL DATA SEQUENCE AGAGKTGVTV QSSLDAVKDD FDVFIDFTRP EGTLNHLAFC RQHGKGMVIG DATA SEQUENCE TTGFDEAGKQ AIRDAAADIA IVFAANFSVG VNVMLKLLEK AAKVMGDYTD DATA SEQUENCE IEIIEAHHRH KVDAPSGTAL AMGEAIAHAL DKDLKDCAVY SREGHTGERV DATA SEQUENCE PGTIGFATVR AGDIVGEHTA MFADIGERLE ITHKASSRMT FANGAVRSAL DATA SEQUENCE WLSGKESGLF DMRDVLDLNN L 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 0.000 176.306 176.300 0.009 0.000 2.045 3 D CA 0.000 54.004 54.000 0.007 0.000 0.868 3 D CB 0.000 40.803 40.800 0.006 0.000 0.688 4 A N 0.817 123.643 122.820 0.010 0.000 2.511 4 A HA 0.516 4.836 4.320 -0.000 0.000 0.242 4 A C 0.925 178.517 177.584 0.013 0.000 1.069 4 A CA 1.123 53.166 52.037 0.010 0.000 0.763 4 A CB -0.991 18.014 19.000 0.009 0.000 1.001 4 A HN 1.070 nan 8.150 nan 0.000 0.498 5 N N -0.628 118.080 118.700 0.013 0.000 3.057 5 N HA -0.230 4.510 4.740 -0.000 0.000 0.194 5 N C -0.086 175.438 175.510 0.023 0.000 0.872 5 N CA 0.913 53.972 53.050 0.016 0.000 0.916 5 N CB -1.052 37.443 38.487 0.014 0.000 0.864 5 N HN 1.199 nan 8.380 nan 0.000 0.641 6 I N 0.257 120.845 120.570 0.030 0.000 2.735 6 I HA -0.319 3.851 4.170 -0.000 0.000 0.129 6 I C 0.356 176.505 176.117 0.054 0.000 0.883 6 I CA 1.167 62.495 61.300 0.046 0.000 2.782 6 I CB -0.774 37.257 38.000 0.052 0.000 0.556 6 I HN 0.312 nan 8.210 nan 0.000 0.352 7 R N 5.889 126.436 120.500 0.078 0.000 2.407 7 R HA 0.730 5.070 4.340 -0.000 0.000 0.303 7 R C -0.483 175.901 176.300 0.141 0.000 0.981 7 R CA -0.993 55.166 56.100 0.099 0.000 0.905 7 R CB 2.259 32.627 30.300 0.114 0.000 1.099 7 R HN 0.596 nan 8.270 nan 0.000 0.459 8 V N -0.722 119.240 119.914 0.080 0.000 2.448 8 V HA 0.752 4.872 4.120 -0.000 0.000 0.295 8 V C -0.008 176.008 176.094 -0.130 0.000 1.025 8 V CA -1.082 61.219 62.300 0.001 0.000 0.859 8 V CB 1.569 33.360 31.823 -0.053 0.000 0.988 8 V HN 0.854 nan 8.190 nan 0.000 0.431 9 A N 5.838 128.416 122.820 -0.402 0.000 2.328 9 A HA 0.814 5.134 4.320 -0.000 0.000 0.284 9 A C -0.190 176.948 177.584 -0.744 0.000 1.160 9 A CA -0.516 51.083 52.037 -0.729 0.000 0.818 9 A CB 0.189 18.230 19.000 -1.598 0.000 1.087 9 A HN 0.937 nan 8.150 nan 0.000 0.504 10 I N 3.071 123.329 120.570 -0.519 0.000 2.428 10 I HA 0.312 4.482 4.170 -0.000 0.000 0.279 10 I C 0.846 176.749 176.117 -0.356 0.000 1.040 10 I CA -0.261 60.789 61.300 -0.416 0.000 1.171 10 I CB 1.109 38.959 38.000 -0.250 0.000 1.312 10 I HN 0.770 nan 8.210 nan 0.000 0.470 11 A N 4.189 126.758 122.820 -0.418 0.000 2.507 11 A HA 0.393 4.712 4.320 -0.000 0.000 0.235 11 A C 1.351 178.937 177.584 0.003 0.000 1.070 11 A CA 0.584 52.558 52.037 -0.105 0.000 0.768 11 A CB -0.126 19.003 19.000 0.215 0.000 1.011 11 A HN 1.135 nan 8.150 nan 0.000 0.502 12 G N 0.533 109.365 108.800 0.055 0.000 2.412 12 G HA2 0.066 4.026 3.960 -0.000 0.000 0.297 12 G HA3 0.066 4.026 3.960 -0.000 0.000 0.297 12 G C 0.935 175.836 174.900 0.002 0.000 0.965 12 G CA 0.756 45.884 45.100 0.046 0.000 1.134 12 G HN 2.096 nan 8.290 nan 0.000 0.511 13 A N -0.568 122.233 122.820 -0.031 0.000 2.186 13 A HA 0.216 4.536 4.320 -0.000 0.000 0.219 13 A C 2.536 180.099 177.584 -0.035 0.000 1.159 13 A CA 2.174 54.182 52.037 -0.048 0.000 0.680 13 A CB -0.281 18.682 19.000 -0.062 0.000 0.787 13 A HN 1.512 nan 8.150 nan 0.000 0.467 14 G N -0.161 108.626 108.800 -0.021 0.000 2.411 14 G HA2 0.296 4.256 3.960 -0.000 0.000 0.213 14 G HA3 0.296 4.256 3.960 -0.000 0.000 0.213 14 G C 1.000 175.886 174.900 -0.024 0.000 1.166 14 G CA 0.545 45.631 45.100 -0.023 0.000 0.802 14 G HN 0.804 nan 8.290 nan 0.000 0.533 15 G N 0.197 108.989 108.800 -0.014 0.000 2.720 15 G HA2 0.194 4.154 3.960 -0.000 0.000 0.237 15 G HA3 0.194 4.154 3.960 -0.000 0.000 0.237 15 G C 1.191 176.082 174.900 -0.015 0.000 1.239 15 G CA 0.168 45.261 45.100 -0.012 0.000 0.847 15 G HN 0.491 nan 8.290 nan 0.000 0.593 16 R N 0.581 121.070 120.500 -0.018 0.000 2.127 16 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 16 R C 1.952 178.259 176.300 0.011 0.000 1.134 16 R CA 1.189 57.282 56.100 -0.012 0.000 0.975 16 R CB -0.324 29.960 30.300 -0.026 0.000 0.865 16 R HN 0.408 nan 8.270 nan 0.000 0.447 17 M N 1.004 120.625 119.600 0.036 0.000 2.349 17 M HA 0.056 4.536 4.480 -0.000 0.000 0.266 17 M C 2.227 178.483 176.300 -0.074 0.000 1.076 17 M CA 1.231 56.540 55.300 0.015 0.000 1.126 17 M CB -0.935 31.730 32.600 0.108 0.000 1.392 17 M HN 0.379 nan 8.290 nan 0.000 0.440 18 G N 0.561 109.334 108.800 -0.045 0.000 2.453 18 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 18 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 18 G C 1.612 176.465 174.900 -0.079 0.000 1.201 18 G CA 0.275 45.330 45.100 -0.074 0.000 0.784 18 G HN 0.370 nan 8.290 nan 0.000 0.545 19 R N 0.181 120.648 120.500 -0.054 0.000 2.139 19 R HA -0.090 4.249 4.340 -0.000 0.000 0.243 19 R C 2.530 178.796 176.300 -0.056 0.000 1.145 19 R CA 1.228 57.298 56.100 -0.049 0.000 0.976 19 R CB -0.392 29.886 30.300 -0.036 0.000 0.866 19 R HN 0.409 nan 8.270 nan 0.000 0.449 20 Q N 0.620 120.384 119.800 -0.061 0.000 2.062 20 Q HA 0.035 4.375 4.340 -0.000 0.000 0.196 20 Q C 2.476 178.416 176.000 -0.099 0.000 0.967 20 Q CA 0.787 56.552 55.803 -0.064 0.000 0.832 20 Q CB -0.271 28.441 28.738 -0.043 0.000 0.899 20 Q HN 0.345 nan 8.270 nan 0.000 0.442 21 L N 0.466 121.599 121.223 -0.150 0.000 2.012 21 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 21 L C 2.451 179.237 176.870 -0.140 0.000 1.073 21 L CA 1.049 55.771 54.840 -0.197 0.000 0.748 21 L CB -0.460 41.429 42.059 -0.283 0.000 0.891 21 L HN 0.179 nan 8.230 nan 0.000 0.431 22 I N -0.212 120.289 120.570 -0.114 0.000 2.076 22 I HA -0.363 3.807 4.170 -0.000 0.000 0.237 22 I C 2.759 178.834 176.117 -0.070 0.000 1.059 22 I CA 1.841 63.088 61.300 -0.089 0.000 1.317 22 I CB -0.446 37.509 38.000 -0.074 0.000 1.037 22 I HN 0.430 nan 8.210 nan 0.000 0.398 23 Q N 1.289 121.053 119.800 -0.060 0.000 2.291 23 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 23 Q C 2.083 178.054 176.000 -0.048 0.000 0.976 23 Q CA 1.456 57.231 55.803 -0.047 0.000 0.875 23 Q CB -0.428 28.287 28.738 -0.039 0.000 0.927 23 Q HN 0.503 nan 8.270 nan 0.000 0.450 24 A N 1.874 124.656 122.820 -0.063 0.000 1.841 24 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 24 A C 2.500 180.052 177.584 -0.052 0.000 1.195 24 A CA 1.639 53.639 52.037 -0.061 0.000 0.611 24 A CB -1.155 17.794 19.000 -0.085 0.000 0.835 24 A HN 0.544 nan 8.150 nan 0.000 0.443 25 A N -0.849 121.934 122.820 -0.063 0.000 1.940 25 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 25 A C 2.075 179.640 177.584 -0.032 0.000 1.176 25 A CA 1.808 53.816 52.037 -0.049 0.000 0.631 25 A CB -0.578 18.386 19.000 -0.060 0.000 0.814 25 A HN 0.400 nan 8.150 nan 0.000 0.446 26 L N -0.436 120.767 121.223 -0.034 0.000 1.961 26 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 26 L C 2.964 179.823 176.870 -0.019 0.000 1.072 26 L CA 2.201 57.026 54.840 -0.024 0.000 0.749 26 L CB -1.124 40.920 42.059 -0.025 0.000 0.889 26 L HN 0.378 nan 8.230 nan 0.000 0.432 27 A N -1.513 121.295 122.820 -0.021 0.000 2.125 27 A HA -0.048 4.271 4.320 -0.000 0.000 0.219 27 A C 0.959 178.536 177.584 -0.012 0.000 1.156 27 A CA 0.516 52.544 52.037 -0.016 0.000 0.671 27 A CB -0.575 18.414 19.000 -0.018 0.000 0.794 27 A HN 0.208 nan 8.150 nan 0.000 0.459 28 L N 1.315 122.530 121.223 -0.013 0.000 2.265 28 L HA 0.279 4.619 4.340 -0.000 0.000 0.288 28 L C 0.118 176.987 176.870 -0.000 0.000 1.058 28 L CA -0.332 54.504 54.840 -0.006 0.000 0.809 28 L CB 0.788 42.842 42.059 -0.008 0.000 1.179 28 L HN 0.167 nan 8.230 nan 0.000 0.429 29 E N 2.272 122.474 120.200 0.004 0.000 2.437 29 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 29 E C 1.166 177.773 176.600 0.012 0.000 1.030 29 E CA 1.017 57.422 56.400 0.007 0.000 0.934 29 E CB 0.429 30.134 29.700 0.009 0.000 0.943 29 E HN 0.789 nan 8.360 nan 0.000 0.444 30 G N 0.825 109.632 108.800 0.013 0.000 2.162 30 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 30 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 30 G C 0.022 174.933 174.900 0.018 0.000 0.976 30 G CA 0.367 45.477 45.100 0.017 0.000 0.655 30 G HN 0.427 nan 8.290 nan 0.000 0.533 31 V N 0.180 120.101 119.914 0.013 0.000 2.686 31 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 31 V C -0.366 175.732 176.094 0.006 0.000 1.065 31 V CA -0.666 61.641 62.300 0.011 0.000 0.894 31 V CB 1.961 33.788 31.823 0.007 0.000 1.004 31 V HN 0.379 nan 8.190 nan 0.000 0.424 32 Q N 3.351 123.158 119.800 0.011 0.000 2.337 32 Q HA 0.514 4.854 4.340 -0.000 0.000 0.266 32 Q C -0.572 175.431 176.000 0.005 0.000 1.023 32 Q CA -0.657 55.151 55.803 0.009 0.000 0.829 32 Q CB 2.580 31.328 28.738 0.016 0.000 1.306 32 Q HN 0.719 nan 8.270 nan 0.000 0.449 33 L N 3.565 124.785 121.223 -0.005 0.000 2.704 33 L HA 0.054 4.394 4.340 -0.000 0.000 0.279 33 L C 0.975 177.848 176.870 0.005 0.000 1.147 33 L CA 0.175 55.006 54.840 -0.015 0.000 0.994 33 L CB -0.090 41.955 42.059 -0.023 0.000 1.332 33 L HN 0.971 nan 8.230 nan 0.000 0.471 34 G N 3.779 112.591 108.800 0.021 0.000 2.505 34 G HA2 0.120 4.080 3.960 -0.000 0.000 0.214 34 G HA3 0.120 4.080 3.960 -0.000 0.000 0.214 34 G C 0.427 175.369 174.900 0.071 0.000 1.237 34 G CA 0.732 45.877 45.100 0.076 0.000 0.802 34 G HN 0.715 nan 8.290 nan 0.000 0.549 35 A N -1.743 121.092 122.820 0.025 0.000 2.504 35 A HA 0.902 5.221 4.320 -0.000 0.000 0.285 35 A C -0.998 176.535 177.584 -0.086 0.000 1.261 35 A CA 0.123 52.162 52.037 0.003 0.000 0.741 35 A CB 1.130 20.172 19.000 0.070 0.000 1.327 35 A HN 1.609 nan 8.150 nan 0.000 0.441 36 A N -0.699 122.074 122.820 -0.077 0.000 2.520 36 A HA 0.771 5.091 4.320 -0.000 0.000 0.298 36 A C -1.571 175.960 177.584 -0.087 0.000 1.051 36 A CA -0.241 51.737 52.037 -0.099 0.000 0.690 36 A CB 1.030 19.993 19.000 -0.062 0.000 1.281 36 A HN 0.989 nan 8.150 nan 0.000 0.402 37 L N 0.410 121.574 121.223 -0.099 0.000 2.322 37 L HA 0.964 5.304 4.340 -0.000 0.000 0.252 37 L C -0.174 176.677 176.870 -0.032 0.000 1.055 37 L CA -0.288 54.513 54.840 -0.065 0.000 0.849 37 L CB 2.140 44.149 42.059 -0.083 0.000 1.446 37 L HN 0.883 nan 8.230 nan 0.000 0.416 38 E N -0.823 119.369 120.200 -0.013 0.000 2.435 38 E HA 0.449 4.799 4.350 -0.000 0.000 0.277 38 E C -1.368 175.243 176.600 0.019 0.000 1.106 38 E CA -0.772 55.632 56.400 0.007 0.000 0.868 38 E CB 1.266 30.964 29.700 -0.004 0.000 1.454 38 E HN 0.334 nan 8.360 nan 0.000 0.452 39 R N 0.907 121.421 120.500 0.024 0.000 2.774 39 R HA 0.106 4.445 4.340 -0.000 0.000 0.269 39 R C 0.770 177.077 176.300 0.012 0.000 1.068 39 R CA -0.302 55.813 56.100 0.025 0.000 1.180 39 R CB 0.238 30.550 30.300 0.020 0.000 1.077 39 R HN 0.492 nan 8.270 nan 0.000 0.513 40 E N 0.518 120.725 120.200 0.012 0.000 2.171 40 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 40 E C 1.190 177.789 176.600 -0.001 0.000 0.997 40 E CA 1.562 57.964 56.400 0.003 0.000 0.810 40 E CB -0.030 29.672 29.700 0.003 0.000 0.738 40 E HN 0.857 nan 8.360 nan 0.000 0.467 41 G N 0.528 109.328 108.800 -0.000 0.000 4.867 41 G HA2 0.159 4.118 3.960 -0.000 0.000 0.258 41 G HA3 0.159 4.118 3.960 -0.000 0.000 0.258 41 G C -0.407 174.491 174.900 -0.003 0.000 0.999 41 G CA -0.417 44.682 45.100 -0.002 0.000 0.797 41 G HN 0.030 nan 8.290 nan 0.000 0.505 42 S N 0.338 116.037 115.700 -0.002 0.000 2.552 42 S HA 0.157 4.626 4.470 -0.000 0.000 0.289 42 S C 1.643 176.239 174.600 -0.006 0.000 1.304 42 S CA 0.396 58.594 58.200 -0.004 0.000 1.063 42 S CB 1.740 64.938 63.200 -0.004 0.000 0.848 42 S HN 0.624 nan 8.310 nan 0.000 0.499 43 S N 2.429 118.125 115.700 -0.008 0.000 2.603 43 S HA 0.069 4.539 4.470 -0.000 0.000 0.229 43 S C 1.017 175.611 174.600 -0.009 0.000 0.972 43 S CA 0.192 58.387 58.200 -0.008 0.000 0.935 43 S CB -0.501 62.694 63.200 -0.009 0.000 0.769 43 S HN 0.702 nan 8.310 nan 0.000 0.536 44 L N 0.730 121.947 121.223 -0.010 0.000 2.554 44 L HA 0.269 4.608 4.340 -0.000 0.000 0.225 44 L C 0.391 177.255 176.870 -0.011 0.000 1.104 44 L CA -0.155 54.678 54.840 -0.012 0.000 0.866 44 L CB -0.144 41.906 42.059 -0.014 0.000 1.047 44 L HN 0.317 nan 8.230 nan 0.000 0.468 45 L N 0.308 121.526 121.223 -0.009 0.000 2.489 45 L HA -0.005 4.335 4.340 -0.000 0.000 0.285 45 L C 1.592 178.457 176.870 -0.008 0.000 1.259 45 L CA 1.661 56.496 54.840 -0.008 0.000 0.828 45 L CB -0.926 41.128 42.059 -0.007 0.000 1.094 45 L HN 0.449 nan 8.230 nan 0.000 0.524 46 G N 1.362 110.158 108.800 -0.007 0.000 2.187 46 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.261 46 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.261 46 G C 0.504 175.401 174.900 -0.006 0.000 1.000 46 G CA 0.720 45.817 45.100 -0.005 0.000 0.718 46 G HN 0.744 nan 8.290 nan 0.000 0.519 47 S N -0.911 114.784 115.700 -0.009 0.000 2.638 47 S HA 0.537 5.007 4.470 -0.000 0.000 0.298 47 S C -0.321 174.273 174.600 -0.011 0.000 1.111 47 S CA 0.048 58.242 58.200 -0.010 0.000 1.027 47 S CB 1.515 64.708 63.200 -0.012 0.000 1.064 47 S HN 0.435 nan 8.310 nan 0.000 0.525 48 D N 2.138 122.531 120.400 -0.011 0.000 2.295 48 D HA 0.548 5.188 4.640 -0.000 0.000 0.248 48 D C 1.130 177.421 176.300 -0.016 0.000 1.154 48 D CA 0.114 54.108 54.000 -0.011 0.000 0.857 48 D CB 1.184 41.979 40.800 -0.009 0.000 1.117 48 D HN 0.562 nan 8.370 nan 0.000 0.468 49 A N 3.806 126.614 122.820 -0.020 0.000 1.923 49 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 49 A C 2.161 179.730 177.584 -0.026 0.000 1.258 49 A CA 2.233 54.254 52.037 -0.027 0.000 0.670 49 A CB -1.602 17.379 19.000 -0.032 0.000 0.834 49 A HN 0.744 nan 8.150 nan 0.000 0.470 50 G N -0.327 108.460 108.800 -0.022 0.000 2.527 50 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 50 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 50 G C 1.260 176.148 174.900 -0.019 0.000 1.117 50 G CA 1.225 46.313 45.100 -0.021 0.000 0.759 50 G HN 0.892 nan 8.290 nan 0.000 0.556 51 E N 0.157 120.347 120.200 -0.017 0.000 2.166 51 E HA 0.071 4.421 4.350 -0.000 0.000 0.192 51 E C 2.323 178.912 176.600 -0.018 0.000 0.967 51 E CA 0.008 56.398 56.400 -0.016 0.000 0.840 51 E CB -0.444 29.248 29.700 -0.013 0.000 0.795 51 E HN 0.412 nan 8.360 nan 0.000 0.470 52 L N 1.204 122.415 121.223 -0.020 0.000 1.944 52 L HA -0.077 4.263 4.340 -0.000 0.000 0.218 52 L C 1.356 178.212 176.870 -0.024 0.000 1.075 52 L CA 1.323 56.149 54.840 -0.022 0.000 0.767 52 L CB -0.807 41.237 42.059 -0.026 0.000 0.890 52 L HN 0.109 nan 8.230 nan 0.000 0.434 53 A N -0.169 122.634 122.820 -0.028 0.000 2.304 53 A HA 0.637 4.957 4.320 -0.000 0.000 0.314 53 A C 0.287 177.854 177.584 -0.027 0.000 1.187 53 A CA 0.179 52.199 52.037 -0.029 0.000 0.810 53 A CB 0.743 19.722 19.000 -0.036 0.000 1.183 53 A HN 0.625 nan 8.150 nan 0.000 0.487 54 G N 0.475 109.261 108.800 -0.023 0.000 2.447 54 G HA2 0.550 4.510 3.960 -0.000 0.000 0.220 54 G HA3 0.550 4.510 3.960 -0.000 0.000 0.220 54 G C -0.272 174.617 174.900 -0.017 0.000 1.261 54 G CA -0.252 44.836 45.100 -0.021 0.000 1.000 54 G HN 2.548 nan 8.290 nan 0.000 0.515 55 A N -1.049 121.761 122.820 -0.016 0.000 2.488 55 A HA 1.095 5.415 4.320 -0.000 0.000 0.295 55 A C 0.493 178.070 177.584 -0.012 0.000 1.045 55 A CA 1.096 53.126 52.037 -0.013 0.000 0.703 55 A CB 1.218 20.212 19.000 -0.011 0.000 1.271 55 A HN 3.035 nan 8.150 nan 0.000 0.400 56 G N 0.650 109.444 108.800 -0.010 0.000 3.199 56 G HA2 0.559 4.519 3.960 -0.000 0.000 0.680 56 G HA3 0.559 4.519 3.960 -0.000 0.000 0.680 56 G C -0.247 174.647 174.900 -0.009 0.000 1.197 56 G CA 0.125 45.219 45.100 -0.009 0.000 1.143 56 G HN 1.889 nan 8.290 nan 0.000 0.492 57 K N 0.548 120.943 120.400 -0.008 0.000 2.489 57 K HA 0.765 5.085 4.320 -0.000 0.000 0.278 57 K C 1.198 177.794 176.600 -0.007 0.000 1.000 57 K CA 1.148 57.430 56.287 -0.008 0.000 1.012 57 K CB 0.481 32.977 32.500 -0.006 0.000 0.903 57 K HN 2.211 nan 8.250 nan 0.000 0.485 58 T N -2.232 112.318 114.554 -0.007 0.000 2.724 58 T HA 0.627 4.977 4.350 -0.000 0.000 0.274 58 T C 1.087 175.785 174.700 -0.003 0.000 0.984 58 T CA 0.019 62.116 62.100 -0.005 0.000 1.024 58 T CB 1.554 70.417 68.868 -0.007 0.000 1.320 58 T HN 0.769 nan 8.240 nan 0.000 0.555 59 G N 0.047 108.847 108.800 -0.001 0.000 3.474 59 G HA2 0.496 4.455 3.960 -0.000 0.000 0.269 59 G HA3 0.496 4.455 3.960 -0.000 0.000 0.269 59 G C -0.448 174.456 174.900 0.005 0.000 1.339 59 G CA -0.271 44.831 45.100 0.003 0.000 1.258 59 G HN 0.686 nan 8.290 nan 0.000 0.560 60 V N 0.410 120.325 119.914 0.002 0.000 2.733 60 V HA 0.656 4.776 4.120 -0.000 0.000 0.306 60 V C -0.285 175.808 176.094 -0.001 0.000 1.084 60 V CA -0.743 61.559 62.300 0.004 0.000 0.905 60 V CB 2.109 33.932 31.823 0.000 0.000 1.010 60 V HN 0.348 nan 8.190 nan 0.000 0.424 61 T N 0.841 115.396 114.554 0.002 0.000 2.893 61 T HA 0.728 5.078 4.350 -0.000 0.000 0.293 61 T C -0.477 174.222 174.700 -0.003 0.000 1.027 61 T CA -0.666 61.433 62.100 -0.002 0.000 0.988 61 T CB 1.834 70.702 68.868 0.000 0.000 1.043 61 T HN 0.395 nan 8.240 nan 0.000 0.461 62 V N 2.940 122.848 119.914 -0.010 0.000 3.319 62 V HA 0.553 4.672 4.120 -0.000 0.000 0.303 62 V C -0.050 176.040 176.094 -0.007 0.000 1.094 62 V CA 0.389 62.681 62.300 -0.013 0.000 1.106 62 V CB 1.047 32.858 31.823 -0.020 0.000 1.099 62 V HN 1.193 nan 8.190 nan 0.000 0.476 63 Q N 1.410 121.204 119.800 -0.010 0.000 2.874 63 Q HA 0.258 4.598 4.340 -0.000 0.000 0.303 63 Q C -0.897 175.094 176.000 -0.015 0.000 0.876 63 Q CA -0.144 55.654 55.803 -0.008 0.000 0.765 63 Q CB 1.136 29.873 28.738 -0.001 0.000 1.478 63 Q HN 0.604 nan 8.270 nan 0.000 0.434 64 S N -0.459 115.230 115.700 -0.018 0.000 2.552 64 S HA 0.381 4.851 4.470 -0.000 0.000 0.246 64 S C -0.295 174.277 174.600 -0.047 0.000 1.019 64 S CA 0.088 58.272 58.200 -0.026 0.000 1.045 64 S CB 0.095 63.284 63.200 -0.018 0.000 0.784 64 S HN 0.547 nan 8.310 nan 0.000 0.453 65 S N 0.760 116.430 115.700 -0.051 0.000 2.575 65 S HA 0.557 5.027 4.470 -0.000 0.000 0.278 65 S C 0.536 175.073 174.600 -0.104 0.000 1.139 65 S CA -0.786 57.362 58.200 -0.087 0.000 0.954 65 S CB 0.695 63.859 63.200 -0.060 0.000 1.054 65 S HN 0.128 nan 8.310 nan 0.000 0.483 66 L N 3.836 124.896 121.223 -0.272 0.000 1.961 66 L HA 0.015 4.354 4.340 -0.000 0.000 0.209 66 L C 2.199 178.980 176.870 -0.148 0.000 1.075 66 L CA 2.413 56.989 54.840 -0.441 0.000 0.749 66 L CB -2.020 39.109 42.059 -1.551 0.000 0.890 66 L HN 0.856 nan 8.230 nan 0.000 0.433 67 D N 0.285 120.552 120.400 -0.222 0.000 2.190 67 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 67 D C 1.962 178.318 176.300 0.094 0.000 0.992 67 D CA 1.261 55.310 54.000 0.081 0.000 0.854 67 D CB -0.456 40.383 40.800 0.064 0.000 0.936 67 D HN 0.285 nan 8.370 nan 0.000 0.462 68 A N 0.275 123.117 122.820 0.037 0.000 2.084 68 A HA -0.067 4.253 4.320 -0.000 0.000 0.221 68 A C 2.071 179.704 177.584 0.082 0.000 1.161 68 A CA 2.022 54.087 52.037 0.047 0.000 0.653 68 A CB -0.518 18.494 19.000 0.022 0.000 0.802 68 A HN 0.474 nan 8.150 nan 0.000 0.457 69 V N -3.488 116.511 119.914 0.141 0.000 3.337 69 V HA 0.146 4.266 4.120 -0.000 0.000 0.307 69 V C 1.396 177.618 176.094 0.213 0.000 1.505 69 V CA 0.469 62.876 62.300 0.179 0.000 1.072 69 V CB -0.564 31.398 31.823 0.232 0.000 0.929 69 V HN 0.612 nan 8.190 nan 0.000 0.455 70 K N 0.490 121.032 120.400 0.236 0.000 2.374 70 K HA -0.235 4.085 4.320 -0.000 0.000 0.202 70 K C 0.993 177.490 176.600 -0.173 0.000 1.044 70 K CA 2.246 58.639 56.287 0.177 0.000 0.933 70 K CB -0.278 32.457 32.500 0.391 0.000 0.745 70 K HN 0.517 nan 8.250 nan 0.000 0.474 71 D N 0.377 120.715 120.400 -0.103 0.000 2.431 71 D HA 0.026 4.666 4.640 -0.000 0.000 0.213 71 D C 0.005 176.229 176.300 -0.126 0.000 1.130 71 D CA 0.055 53.965 54.000 -0.149 0.000 0.834 71 D CB 0.474 41.239 40.800 -0.059 0.000 0.985 71 D HN 0.217 nan 8.370 nan 0.000 0.504 72 D N 0.063 120.418 120.400 -0.075 0.000 2.340 72 D HA 0.081 4.720 4.640 -0.000 0.000 0.220 72 D C 0.405 176.796 176.300 0.153 0.000 1.039 72 D CA 0.276 54.313 54.000 0.061 0.000 0.866 72 D CB 0.282 41.173 40.800 0.152 0.000 0.913 72 D HN 0.303 nan 8.370 nan 0.000 0.523 73 F N -2.187 117.792 119.950 0.049 0.000 2.745 73 F HA 0.489 5.016 4.527 -0.000 0.000 0.316 73 F C -0.112 175.717 175.800 0.048 0.000 1.155 73 F CA -0.961 57.064 58.000 0.041 0.000 0.937 73 F CB 0.928 39.953 39.000 0.041 0.000 1.361 73 F HN -0.410 nan 8.300 nan 0.000 0.472 74 D N 0.019 120.628 120.400 0.349 0.000 2.626 74 D HA 0.206 4.846 4.640 -0.000 0.000 0.274 74 D C -0.234 176.295 176.300 0.383 0.000 1.045 74 D CA 0.847 54.979 54.000 0.220 0.000 0.925 74 D CB 1.358 42.233 40.800 0.126 0.000 1.260 74 D HN 0.215 nan 8.370 nan 0.000 0.490 75 V N 1.841 121.986 119.914 0.385 0.000 2.495 75 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 75 V C -0.934 175.271 176.094 0.185 0.000 1.031 75 V CA -0.923 61.553 62.300 0.293 0.000 0.871 75 V CB 2.210 34.142 31.823 0.182 0.000 0.988 75 V HN -0.044 nan 8.190 nan 0.000 0.432 76 F N 5.476 125.446 119.950 0.032 0.000 2.405 76 F HA 0.608 5.135 4.527 -0.000 0.000 0.355 76 F C -0.053 175.736 175.800 -0.018 0.000 1.121 76 F CA -0.664 57.244 58.000 -0.153 0.000 1.112 76 F CB 0.793 39.726 39.000 -0.112 0.000 1.126 76 F HN 0.337 nan 8.300 nan 0.000 0.481 77 I N 5.969 126.378 120.570 -0.269 0.000 2.307 77 I HA 0.173 4.342 4.170 -0.000 0.000 0.289 77 I C -0.752 175.422 176.117 0.094 0.000 1.021 77 I CA -0.383 60.909 61.300 -0.014 0.000 1.224 77 I CB 0.794 38.705 38.000 -0.148 0.000 1.376 77 I HN 0.444 nan 8.210 nan 0.000 0.470 78 D N 6.720 127.394 120.400 0.456 0.000 2.344 78 D HA 0.351 4.991 4.640 -0.000 0.000 0.239 78 D C -0.977 175.650 176.300 0.545 0.000 1.064 78 D CA -0.183 54.136 54.000 0.531 0.000 0.829 78 D CB 1.120 42.254 40.800 0.556 0.000 1.129 78 D HN 0.180 nan 8.370 nan 0.000 0.506 79 F N 2.164 122.179 119.950 0.110 0.000 2.566 79 F HA 0.136 4.663 4.527 -0.000 0.000 0.352 79 F C 1.073 176.904 175.800 0.051 0.000 1.534 79 F CA -0.482 57.560 58.000 0.069 0.000 1.097 79 F CB 0.552 39.567 39.000 0.024 0.000 1.488 79 F HN 0.210 nan 8.300 nan 0.000 0.562 80 T N -2.108 112.547 114.554 0.168 0.000 2.235 80 T HA 0.617 4.967 4.350 -0.000 0.000 0.194 80 T C 0.403 175.096 174.700 -0.011 0.000 0.754 80 T CA -0.463 61.694 62.100 0.096 0.000 1.547 80 T CB 1.042 69.986 68.868 0.126 0.000 3.195 80 T HN -0.089 nan 8.240 nan 0.000 0.408 81 R N 1.614 122.080 120.500 -0.056 0.000 2.795 81 R HA 0.465 4.805 4.340 -0.000 0.000 0.275 81 R C -2.022 174.173 176.300 -0.175 0.000 0.981 81 R CA -2.833 53.184 56.100 -0.137 0.000 0.917 81 R CB 1.102 31.345 30.300 -0.094 0.000 1.202 81 R HN 0.359 nan 8.270 nan 0.000 0.469 82 P HA -0.273 nan 4.420 nan 0.000 0.214 82 P C 0.366 177.675 177.300 0.014 0.000 1.172 82 P CA 1.778 64.759 63.100 -0.198 0.000 0.925 82 P CB 0.393 31.907 31.700 -0.310 0.000 0.793 83 E N 0.177 120.352 120.200 -0.041 0.000 2.035 83 E HA -0.186 4.164 4.350 -0.000 0.000 0.204 83 E C 2.537 179.085 176.600 -0.087 0.000 1.025 83 E CA 1.906 58.284 56.400 -0.037 0.000 0.835 83 E CB -1.871 27.807 29.700 -0.037 0.000 0.764 83 E HN 0.357 nan 8.360 nan 0.000 0.457 84 G N 0.353 109.083 108.800 -0.117 0.000 2.586 84 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 84 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 84 G C 1.719 176.249 174.900 -0.617 0.000 1.216 84 G CA 2.032 46.996 45.100 -0.227 0.000 0.786 84 G HN 0.338 nan 8.290 nan 0.000 0.583 85 T N 1.290 115.565 114.554 -0.466 0.000 2.751 85 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 85 T C 2.370 176.885 174.700 -0.309 0.000 1.045 85 T CA 1.255 63.109 62.100 -0.409 0.000 1.142 85 T CB -0.234 68.650 68.868 0.027 0.000 0.851 85 T HN 0.161 nan 8.240 nan 0.000 0.474 86 L N 0.787 121.909 121.223 -0.169 0.000 2.017 86 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 86 L C 2.613 179.412 176.870 -0.118 0.000 1.073 86 L CA 1.098 55.868 54.840 -0.117 0.000 0.745 86 L CB -0.552 41.477 42.059 -0.049 0.000 0.894 86 L HN 0.253 nan 8.230 nan 0.000 0.432 87 N N -0.577 118.051 118.700 -0.121 0.000 2.000 87 N HA -0.241 4.499 4.740 -0.000 0.000 0.198 87 N C 1.709 177.258 175.510 0.065 0.000 1.057 87 N CA 1.775 54.822 53.050 -0.006 0.000 0.858 87 N CB -0.982 37.549 38.487 0.074 0.000 1.057 87 N HN 0.340 nan 8.380 nan 0.000 0.423 88 H N 1.051 120.040 119.070 -0.134 0.000 2.330 88 H HA -0.166 4.389 4.556 -0.000 0.000 0.290 88 H C 2.197 177.395 175.328 -0.217 0.000 1.111 88 H CA 1.188 57.076 56.048 -0.267 0.000 1.226 88 H CB -1.084 28.331 29.762 -0.580 0.000 1.355 88 H HN 0.187 nan 8.280 nan 0.000 0.485 89 L N 0.678 121.852 121.223 -0.081 0.000 2.051 89 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 89 L C 2.456 179.304 176.870 -0.037 0.000 1.076 89 L CA 2.171 56.952 54.840 -0.098 0.000 0.758 89 L CB -0.964 41.014 42.059 -0.136 0.000 0.890 89 L HN 0.294 nan 8.230 nan 0.000 0.433 90 A N -0.981 121.841 122.820 0.003 0.000 1.877 90 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 90 A C 2.186 179.817 177.584 0.079 0.000 1.186 90 A CA 1.692 53.750 52.037 0.034 0.000 0.620 90 A CB -1.158 17.866 19.000 0.040 0.000 0.822 90 A HN 0.534 nan 8.150 nan 0.000 0.443 91 F N 1.076 120.962 119.950 -0.106 0.000 2.000 91 F HA -0.286 4.241 4.527 -0.000 0.000 0.296 91 F C 2.537 178.275 175.800 -0.104 0.000 1.159 91 F CA 1.588 59.477 58.000 -0.185 0.000 1.183 91 F CB -1.185 37.703 39.000 -0.187 0.000 0.959 91 F HN 0.325 nan 8.300 nan 0.000 0.490 92 C N 0.880 120.084 119.300 -0.159 0.000 2.401 92 C HA -0.178 4.282 4.460 -0.000 0.000 0.286 92 C C 2.854 177.804 174.990 -0.066 0.000 1.332 92 C CA 1.387 60.305 59.018 -0.167 0.000 1.795 92 C CB -1.797 25.911 27.740 -0.052 0.000 1.922 92 C HN 0.557 nan 8.230 nan 0.000 0.520 93 R N 0.739 121.223 120.500 -0.027 0.000 2.057 93 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 93 R C 2.648 178.972 176.300 0.041 0.000 1.136 93 R CA 1.636 57.741 56.100 0.007 0.000 0.968 93 R CB -0.637 29.666 30.300 0.004 0.000 0.863 93 R HN 0.459 nan 8.270 nan 0.000 0.433 94 Q N 0.273 120.133 119.800 0.100 0.000 2.234 94 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 94 Q C 0.907 177.028 176.000 0.202 0.000 0.980 94 Q CA 2.053 57.965 55.803 0.182 0.000 0.869 94 Q CB -0.730 28.182 28.738 0.291 0.000 0.912 94 Q HN 0.616 nan 8.270 nan 0.000 0.436 95 H N -1.169 117.808 119.070 -0.156 0.000 2.524 95 H HA 0.470 5.025 4.556 -0.000 0.000 0.299 95 H C 1.417 176.642 175.328 -0.173 0.000 1.074 95 H CA -0.639 55.279 56.048 -0.217 0.000 1.115 95 H CB 0.019 29.511 29.762 -0.450 0.000 1.522 95 H HN 0.590 nan 8.280 nan 0.000 0.543 96 G N 1.264 110.054 108.800 -0.017 0.000 2.402 96 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.300 96 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.300 96 G C 0.126 175.029 174.900 0.005 0.000 0.987 96 G CA 0.323 45.415 45.100 -0.013 0.000 0.881 96 G HN 0.153 nan 8.290 nan 0.000 0.512 97 K N 0.390 120.801 120.400 0.018 0.000 2.143 97 K HA 0.541 4.861 4.320 -0.000 0.000 0.272 97 K C 1.094 177.780 176.600 0.143 0.000 1.001 97 K CA 0.074 56.419 56.287 0.096 0.000 0.915 97 K CB 1.237 33.850 32.500 0.188 0.000 1.047 97 K HN 0.245 nan 8.250 nan 0.000 0.458 98 G N 1.339 110.245 108.800 0.176 0.000 2.634 98 G HA2 0.405 4.365 3.960 -0.000 0.000 0.255 98 G HA3 0.405 4.365 3.960 -0.000 0.000 0.255 98 G C -0.413 174.628 174.900 0.236 0.000 1.205 98 G CA -0.335 44.878 45.100 0.188 0.000 0.884 98 G HN 0.475 nan 8.290 nan 0.000 0.549 99 M N -0.467 119.275 119.600 0.236 0.000 2.520 99 M HA 0.399 4.879 4.480 -0.000 0.000 0.280 99 M C -1.580 174.891 176.300 0.284 0.000 1.232 99 M CA -0.654 54.805 55.300 0.265 0.000 0.892 99 M CB 2.844 35.562 32.600 0.197 0.000 1.728 99 M HN 0.259 nan 8.290 nan 0.000 0.475 100 V N 4.529 124.627 119.914 0.307 0.000 2.445 100 V HA 0.464 4.584 4.120 -0.000 0.000 0.283 100 V C -0.746 175.576 176.094 0.381 0.000 1.014 100 V CA -0.455 62.050 62.300 0.342 0.000 0.852 100 V CB 1.492 33.469 31.823 0.256 0.000 1.021 100 V HN 0.643 nan 8.190 nan 0.000 0.435 101 I N 3.245 124.052 120.570 0.396 0.000 2.336 101 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 101 I C 1.146 177.506 176.117 0.405 0.000 0.991 101 I CA -0.160 61.319 61.300 0.300 0.000 1.227 101 I CB 1.692 39.701 38.000 0.014 0.000 1.366 101 I HN 0.645 nan 8.210 nan 0.000 0.466 102 G N 3.554 112.179 108.800 -0.291 0.000 3.528 102 G HA2 0.085 4.045 3.960 -0.000 0.000 0.266 102 G HA3 0.085 4.045 3.960 -0.000 0.000 0.266 102 G C 0.417 174.860 174.900 -0.762 0.000 1.004 102 G CA 0.023 44.671 45.100 -0.754 0.000 0.853 102 G HN 0.517 nan 8.290 nan 0.000 0.501 103 T N 1.950 116.282 114.554 -0.369 0.000 2.926 103 T HA 0.453 4.802 4.350 -0.000 0.000 0.307 103 T C 0.659 175.269 174.700 -0.150 0.000 1.059 103 T CA 0.607 62.566 62.100 -0.234 0.000 1.122 103 T CB 1.229 70.015 68.868 -0.137 0.000 0.972 103 T HN 0.361 nan 8.240 nan 0.000 0.545 104 T N -1.510 112.866 114.554 -0.295 0.000 2.926 104 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 104 T C 0.785 175.229 174.700 -0.428 0.000 1.054 104 T CA -0.219 61.716 62.100 -0.276 0.000 1.015 104 T CB 1.726 70.472 68.868 -0.204 0.000 1.167 104 T HN 1.043 nan 8.240 nan 0.000 0.526 105 G N 0.204 108.822 108.800 -0.304 0.000 2.130 105 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 105 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 105 G C -0.280 174.469 174.900 -0.253 0.000 0.999 105 G CA -0.634 44.302 45.100 -0.273 0.000 0.686 105 G HN 0.678 nan 8.290 nan 0.000 0.515 106 F N 2.276 122.227 119.950 0.001 0.000 2.495 106 F HA 0.413 4.940 4.527 -0.000 0.000 0.365 106 F C 1.166 176.961 175.800 -0.009 0.000 1.090 106 F CA -0.355 57.651 58.000 0.010 0.000 1.235 106 F CB 0.565 39.614 39.000 0.082 0.000 1.119 106 F HN 0.358 nan 8.300 nan 0.000 0.562 107 D N 1.580 122.089 120.400 0.182 0.000 2.362 107 D HA 0.049 4.689 4.640 -0.000 0.000 0.242 107 D C 1.113 177.473 176.300 0.099 0.000 1.132 107 D CA -0.466 53.587 54.000 0.088 0.000 0.907 107 D CB 0.550 41.380 40.800 0.050 0.000 1.195 107 D HN 0.554 nan 8.370 nan 0.000 0.429 108 E N 1.527 121.762 120.200 0.060 0.000 2.253 108 E HA -0.364 3.986 4.350 -0.000 0.000 0.202 108 E C 1.585 178.204 176.600 0.033 0.000 1.014 108 E CA 1.834 58.263 56.400 0.048 0.000 0.823 108 E CB -0.887 28.833 29.700 0.033 0.000 0.736 108 E HN 0.571 nan 8.360 nan 0.000 0.478 109 A N 1.510 124.347 122.820 0.028 0.000 1.855 109 A HA 0.143 4.463 4.320 -0.000 0.000 0.213 109 A C 2.635 180.212 177.584 -0.013 0.000 1.195 109 A CA 1.645 53.686 52.037 0.008 0.000 0.610 109 A CB -1.276 17.729 19.000 0.008 0.000 0.837 109 A HN 0.416 nan 8.150 nan 0.000 0.444 110 G N 0.193 108.998 108.800 0.007 0.000 2.469 110 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 110 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 110 G C 1.602 176.383 174.900 -0.198 0.000 1.150 110 G CA 1.318 46.379 45.100 -0.065 0.000 0.763 110 G HN 0.595 nan 8.290 nan 0.000 0.561 111 K N -0.271 120.074 120.400 -0.092 0.000 2.160 111 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 111 K C 2.496 179.056 176.600 -0.067 0.000 1.047 111 K CA 1.374 57.623 56.287 -0.063 0.000 0.930 111 K CB -0.083 32.459 32.500 0.070 0.000 0.720 111 K HN 0.240 nan 8.250 nan 0.000 0.450 112 Q N 0.793 120.559 119.800 -0.057 0.000 2.083 112 Q HA 0.022 4.361 4.340 -0.000 0.000 0.198 112 Q C 1.964 177.918 176.000 -0.076 0.000 0.969 112 Q CA 1.726 57.500 55.803 -0.049 0.000 0.838 112 Q CB -0.340 28.380 28.738 -0.030 0.000 0.900 112 Q HN 0.275 nan 8.270 nan 0.000 0.436 113 A N 0.247 123.004 122.820 -0.104 0.000 1.865 113 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 113 A C 2.055 179.550 177.584 -0.147 0.000 1.191 113 A CA 1.775 53.743 52.037 -0.116 0.000 0.623 113 A CB -0.852 18.070 19.000 -0.129 0.000 0.826 113 A HN 0.403 nan 8.150 nan 0.000 0.444 114 I N -0.583 119.848 120.570 -0.232 0.000 2.151 114 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 114 I C 2.521 178.562 176.117 -0.127 0.000 1.080 114 I CA 1.945 63.094 61.300 -0.251 0.000 1.339 114 I CB -0.453 37.303 38.000 -0.407 0.000 1.039 114 I HN 0.347 nan 8.210 nan 0.000 0.409 115 R N 0.542 120.988 120.500 -0.090 0.000 2.091 115 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 115 R C 1.908 178.175 176.300 -0.054 0.000 1.136 115 R CA 1.919 57.988 56.100 -0.051 0.000 0.959 115 R CB -0.236 30.042 30.300 -0.036 0.000 0.856 115 R HN 0.338 nan 8.270 nan 0.000 0.437 116 D N -0.044 120.321 120.400 -0.059 0.000 2.075 116 D HA -0.118 4.521 4.640 -0.000 0.000 0.196 116 D C 1.806 178.079 176.300 -0.044 0.000 0.985 116 D CA 1.734 55.706 54.000 -0.047 0.000 0.834 116 D CB -0.660 40.113 40.800 -0.045 0.000 0.987 116 D HN 0.338 nan 8.370 nan 0.000 0.452 117 A N 1.173 123.961 122.820 -0.053 0.000 2.009 117 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 117 A C 2.235 179.802 177.584 -0.028 0.000 1.175 117 A CA 2.645 54.657 52.037 -0.042 0.000 0.651 117 A CB -0.904 18.060 19.000 -0.060 0.000 0.815 117 A HN 0.272 nan 8.150 nan 0.000 0.459 118 A N -0.567 122.231 122.820 -0.036 0.000 2.186 118 A HA 0.175 4.495 4.320 -0.000 0.000 0.219 118 A C 2.323 179.892 177.584 -0.026 0.000 1.159 118 A CA 1.773 53.794 52.037 -0.028 0.000 0.680 118 A CB -0.848 18.117 19.000 -0.058 0.000 0.787 118 A HN 1.195 nan 8.150 nan 0.000 0.467 119 A N 0.711 123.517 122.820 -0.025 0.000 1.940 119 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 119 A C 1.568 179.148 177.584 -0.006 0.000 1.176 119 A CA 2.116 54.141 52.037 -0.019 0.000 0.631 119 A CB -0.418 18.571 19.000 -0.018 0.000 0.814 119 A HN 0.701 nan 8.150 nan 0.000 0.446 120 D N -1.791 118.610 120.400 0.001 0.000 2.457 120 D HA 0.245 4.885 4.640 -0.000 0.000 0.254 120 D C 0.630 176.944 176.300 0.024 0.000 1.097 120 D CA 0.179 54.184 54.000 0.009 0.000 0.870 120 D CB -0.235 40.567 40.800 0.003 0.000 1.253 120 D HN 0.594 nan 8.370 nan 0.000 0.500 121 I N -1.375 119.214 120.570 0.032 0.000 2.822 121 I HA 0.792 4.962 4.170 -0.000 0.000 0.312 121 I C -0.641 175.534 176.117 0.096 0.000 1.011 121 I CA -1.825 59.510 61.300 0.059 0.000 1.105 121 I CB 1.890 39.922 38.000 0.053 0.000 1.291 121 I HN -0.098 nan 8.210 nan 0.000 0.474 122 A N 5.182 128.093 122.820 0.152 0.000 2.276 122 A HA 0.829 5.149 4.320 -0.000 0.000 0.316 122 A C -0.507 177.248 177.584 0.285 0.000 1.229 122 A CA -0.553 51.644 52.037 0.266 0.000 0.851 122 A CB 0.263 19.464 19.000 0.335 0.000 1.165 122 A HN 0.674 nan 8.150 nan 0.000 0.513 123 I N 1.867 122.626 120.570 0.315 0.000 2.646 123 I HA 0.455 4.625 4.170 -0.000 0.000 0.299 123 I C -0.815 175.576 176.117 0.456 0.000 1.036 123 I CA -1.048 60.431 61.300 0.298 0.000 1.074 123 I CB 2.311 40.407 38.000 0.159 0.000 1.258 123 I HN 0.256 nan 8.210 nan 0.000 0.430 124 V N 5.575 125.753 119.914 0.440 0.000 2.325 124 V HA 0.315 4.435 4.120 -0.000 0.000 0.280 124 V C -1.038 175.362 176.094 0.510 0.000 1.016 124 V CA -0.429 62.161 62.300 0.485 0.000 0.818 124 V CB 1.337 33.435 31.823 0.457 0.000 1.019 124 V HN 0.392 nan 8.190 nan 0.000 0.434 125 F N 5.419 125.484 119.950 0.191 0.000 2.402 125 F HA 0.859 5.386 4.527 -0.000 0.000 0.355 125 F C 0.123 175.920 175.800 -0.005 0.000 1.123 125 F CA -1.367 56.702 58.000 0.115 0.000 1.021 125 F CB 1.186 40.211 39.000 0.041 0.000 1.160 125 F HN 0.505 nan 8.300 nan 0.000 0.451 126 A N 3.769 126.567 122.820 -0.037 0.000 2.515 126 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 126 A C -0.203 177.116 177.584 -0.442 0.000 1.094 126 A CA -0.108 51.637 52.037 -0.486 0.000 0.718 126 A CB 1.247 19.726 19.000 -0.869 0.000 1.307 126 A HN 1.012 nan 8.150 nan 0.000 0.408 127 A N 0.370 122.929 122.820 -0.435 0.000 2.195 127 A HA 0.400 4.720 4.320 -0.000 0.000 0.210 127 A C 0.555 177.983 177.584 -0.259 0.000 1.165 127 A CA 1.072 52.925 52.037 -0.306 0.000 0.806 127 A CB -0.350 18.479 19.000 -0.284 0.000 0.847 127 A HN 0.864 nan 8.150 nan 0.000 0.482 128 N N -2.304 116.207 118.700 -0.315 0.000 2.371 128 N HA 0.478 5.217 4.740 -0.000 0.000 0.280 128 N C -1.111 174.278 175.510 -0.202 0.000 1.084 128 N CA -0.487 52.443 53.050 -0.199 0.000 0.892 128 N CB 0.909 39.288 38.487 -0.180 0.000 1.653 128 N HN -0.050 nan 8.380 nan 0.000 0.480 129 F N 1.217 121.284 119.950 0.195 0.000 2.750 129 F HA 0.296 4.823 4.527 -0.000 0.000 0.297 129 F C 0.778 176.758 175.800 0.300 0.000 1.138 129 F CA -0.333 57.829 58.000 0.270 0.000 1.346 129 F CB 0.224 39.440 39.000 0.360 0.000 0.965 129 F HN 0.353 nan 8.300 nan 0.000 0.514 130 S N -1.714 114.208 115.700 0.370 0.000 2.681 130 S HA 0.495 4.965 4.470 -0.000 0.000 0.299 130 S C 0.878 175.539 174.600 0.103 0.000 1.113 130 S CA -0.675 57.664 58.200 0.232 0.000 1.013 130 S CB 1.833 65.164 63.200 0.218 0.000 1.076 130 S HN -0.084 nan 8.310 nan 0.000 0.534 131 V N 2.187 122.154 119.914 0.090 0.000 2.239 131 V HA 0.049 4.169 4.120 -0.000 0.000 0.242 131 V C 2.821 178.949 176.094 0.056 0.000 1.038 131 V CA 2.321 64.654 62.300 0.056 0.000 1.002 131 V CB -1.806 30.049 31.823 0.055 0.000 0.641 131 V HN 1.084 nan 8.190 nan 0.000 0.449 132 G N 0.363 109.239 108.800 0.126 0.000 2.681 132 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 132 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 132 G C 1.690 176.633 174.900 0.071 0.000 1.210 132 G CA 1.794 47.017 45.100 0.205 0.000 0.783 132 G HN 0.344 nan 8.290 nan 0.000 0.609 133 V N 1.513 121.305 119.914 -0.202 0.000 2.324 133 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 133 V C 2.669 178.687 176.094 -0.126 0.000 1.060 133 V CA 2.121 64.255 62.300 -0.277 0.000 1.042 133 V CB -0.543 31.036 31.823 -0.407 0.000 0.650 133 V HN 0.440 nan 8.190 nan 0.000 0.450 134 N N 0.080 118.726 118.700 -0.091 0.000 2.084 134 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 134 N C 1.855 177.341 175.510 -0.041 0.000 1.030 134 N CA 1.690 54.693 53.050 -0.078 0.000 0.849 134 N CB -0.249 38.186 38.487 -0.087 0.000 1.012 134 N HN 0.391 nan 8.380 nan 0.000 0.423 135 V N 2.452 122.360 119.914 -0.010 0.000 2.255 135 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 135 V C 2.566 178.669 176.094 0.016 0.000 1.051 135 V CA 1.699 64.005 62.300 0.010 0.000 1.018 135 V CB -0.583 31.260 31.823 0.033 0.000 0.641 135 V HN 0.325 nan 8.190 nan 0.000 0.445 136 M N -0.559 119.056 119.600 0.024 0.000 2.088 136 M HA -0.254 4.226 4.480 -0.000 0.000 0.256 136 M C 2.156 178.465 176.300 0.015 0.000 1.071 136 M CA 2.148 57.467 55.300 0.033 0.000 1.097 136 M CB -0.361 32.261 32.600 0.037 0.000 1.315 136 M HN 0.301 nan 8.290 nan 0.000 0.406 137 L N 0.656 121.868 121.223 -0.018 0.000 2.103 137 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 137 L C 2.298 179.168 176.870 0.000 0.000 1.080 137 L CA 1.961 56.786 54.840 -0.025 0.000 0.764 137 L CB -1.020 41.005 42.059 -0.057 0.000 0.890 137 L HN 0.340 nan 8.230 nan 0.000 0.435 138 K N -0.886 119.516 120.400 0.004 0.000 2.005 138 K HA -0.014 4.305 4.320 -0.000 0.000 0.206 138 K C 2.052 178.667 176.600 0.026 0.000 1.044 138 K CA 1.074 57.369 56.287 0.013 0.000 0.942 138 K CB -0.423 32.083 32.500 0.009 0.000 0.727 138 K HN 0.225 nan 8.250 nan 0.000 0.439 139 L N 0.623 121.866 121.223 0.032 0.000 2.089 139 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 139 L C 2.111 179.021 176.870 0.066 0.000 1.079 139 L CA 0.801 55.667 54.840 0.043 0.000 0.758 139 L CB -0.614 41.476 42.059 0.052 0.000 0.891 139 L HN 0.164 nan 8.230 nan 0.000 0.433 140 L N -0.145 121.129 121.223 0.085 0.000 2.012 140 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 140 L C 2.527 179.467 176.870 0.115 0.000 1.073 140 L CA 1.766 56.693 54.840 0.144 0.000 0.748 140 L CB -0.732 41.388 42.059 0.102 0.000 0.891 140 L HN 0.244 nan 8.230 nan 0.000 0.431 141 E N -0.798 119.440 120.200 0.062 0.000 2.049 141 E HA -0.259 4.090 4.350 -0.000 0.000 0.198 141 E C 2.147 178.752 176.600 0.009 0.000 1.007 141 E CA 1.288 57.712 56.400 0.039 0.000 0.809 141 E CB -0.123 29.595 29.700 0.030 0.000 0.749 141 E HN 0.328 nan 8.360 nan 0.000 0.450 142 K N 0.600 121.001 120.400 0.003 0.000 2.001 142 K HA -0.204 4.115 4.320 -0.000 0.000 0.214 142 K C 2.196 178.744 176.600 -0.087 0.000 1.050 142 K CA 1.463 57.733 56.287 -0.027 0.000 0.934 142 K CB -0.835 31.657 32.500 -0.013 0.000 0.718 142 K HN 0.158 nan 8.250 nan 0.000 0.443 143 A N 1.601 124.356 122.820 -0.108 0.000 1.851 143 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 143 A C 2.508 179.767 177.584 -0.542 0.000 1.195 143 A CA 2.826 54.660 52.037 -0.338 0.000 0.622 143 A CB -1.047 17.760 19.000 -0.322 0.000 0.831 143 A HN 0.363 nan 8.150 nan 0.000 0.444 144 A N -0.312 122.289 122.820 -0.366 0.000 1.958 144 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 144 A C 2.041 179.511 177.584 -0.190 0.000 1.178 144 A CA 2.786 54.684 52.037 -0.231 0.000 0.642 144 A CB -0.541 18.503 19.000 0.074 0.000 0.816 144 A HN 0.556 nan 8.150 nan 0.000 0.453 145 K N -0.393 119.928 120.400 -0.131 0.000 1.987 145 K HA -0.132 4.188 4.320 -0.000 0.000 0.216 145 K C 1.747 178.284 176.600 -0.105 0.000 1.051 145 K CA 2.272 58.508 56.287 -0.084 0.000 0.942 145 K CB -0.760 31.706 32.500 -0.056 0.000 0.722 145 K HN 0.188 nan 8.250 nan 0.000 0.444 146 V N 0.276 120.104 119.914 -0.144 0.000 2.283 146 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 146 V C 2.148 178.139 176.094 -0.173 0.000 1.039 146 V CA 2.148 64.379 62.300 -0.115 0.000 1.016 146 V CB -0.333 31.426 31.823 -0.107 0.000 0.650 146 V HN 0.385 nan 8.190 nan 0.000 0.449 147 M N -0.268 119.093 119.600 -0.399 0.000 2.371 147 M HA 0.226 4.706 4.480 -0.000 0.000 0.246 147 M C 1.957 177.854 176.300 -0.672 0.000 1.103 147 M CA 0.628 55.516 55.300 -0.687 0.000 1.010 147 M CB 0.035 32.203 32.600 -0.719 0.000 1.457 147 M HN 0.396 nan 8.290 nan 0.000 0.486 148 G N 1.279 109.826 108.800 -0.421 0.000 2.480 148 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 148 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 148 G C 1.102 175.913 174.900 -0.148 0.000 1.200 148 G CA 1.117 46.090 45.100 -0.212 0.000 0.782 148 G HN 0.326 nan 8.290 nan 0.000 0.554 149 D N 0.157 120.501 120.400 -0.093 0.000 2.126 149 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 149 D C 2.208 178.556 176.300 0.080 0.000 1.001 149 D CA 1.875 55.887 54.000 0.021 0.000 0.841 149 D CB -0.304 40.553 40.800 0.095 0.000 0.949 149 D HN 0.668 nan 8.370 nan 0.000 0.446 150 Y N 0.224 120.517 120.300 -0.012 0.000 2.497 150 Y HA 0.227 4.777 4.550 -0.000 0.000 0.265 150 Y C 1.201 177.105 175.900 0.007 0.000 1.111 150 Y CA -0.091 58.005 58.100 -0.006 0.000 1.288 150 Y CB -0.626 37.827 38.460 -0.012 0.000 1.082 150 Y HN -0.222 nan 8.280 nan 0.000 0.536 151 T N -0.927 113.509 114.554 -0.197 0.000 2.847 151 T HA 0.240 4.590 4.350 -0.000 0.000 0.279 151 T C -0.465 174.233 174.700 -0.003 0.000 0.984 151 T CA -0.821 61.231 62.100 -0.080 0.000 0.988 151 T CB 1.508 70.289 68.868 -0.146 0.000 1.040 151 T HN 0.105 nan 8.240 nan 0.000 0.528 152 D N 0.726 121.132 120.400 0.011 0.000 2.210 152 D HA 0.442 5.082 4.640 -0.000 0.000 0.249 152 D C -0.334 175.940 176.300 -0.043 0.000 1.078 152 D CA -0.163 53.825 54.000 -0.020 0.000 0.875 152 D CB 1.442 42.225 40.800 -0.029 0.000 1.175 152 D HN 0.490 nan 8.370 nan 0.000 0.440 153 I N 2.326 122.837 120.570 -0.097 0.000 2.406 153 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 153 I C 0.161 176.112 176.117 -0.276 0.000 0.999 153 I CA -0.525 60.652 61.300 -0.206 0.000 1.124 153 I CB 1.486 39.374 38.000 -0.187 0.000 1.289 153 I HN 0.017 nan 8.210 nan 0.000 0.441 154 E N 7.010 127.020 120.200 -0.316 0.000 2.317 154 E HA 0.604 4.953 4.350 -0.000 0.000 0.270 154 E C -1.070 175.331 176.600 -0.331 0.000 0.885 154 E CA -0.676 55.534 56.400 -0.317 0.000 0.760 154 E CB 3.435 33.010 29.700 -0.207 0.000 1.227 154 E HN 0.422 nan 8.360 nan 0.000 0.434 155 I N 2.997 123.354 120.570 -0.354 0.000 2.447 155 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 155 I C -0.525 175.584 176.117 -0.013 0.000 1.023 155 I CA -0.642 60.545 61.300 -0.189 0.000 1.083 155 I CB 1.394 39.284 38.000 -0.184 0.000 1.245 155 I HN 0.288 nan 8.210 nan 0.000 0.434 156 I N 6.103 126.684 120.570 0.018 0.000 2.433 156 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 156 I C -0.622 175.518 176.117 0.038 0.000 1.001 156 I CA -0.499 60.823 61.300 0.038 0.000 1.119 156 I CB 1.873 39.865 38.000 -0.012 0.000 1.289 156 I HN 0.562 nan 8.210 nan 0.000 0.438 157 E N 5.278 125.488 120.200 0.016 0.000 2.340 157 E HA 0.904 5.254 4.350 -0.000 0.000 0.273 157 E C -1.502 174.983 176.600 -0.191 0.000 0.891 157 E CA -1.002 55.302 56.400 -0.159 0.000 0.757 157 E CB 2.217 31.876 29.700 -0.069 0.000 1.231 157 E HN 0.647 nan 8.360 nan 0.000 0.439 158 A N 2.157 124.744 122.820 -0.388 0.000 2.422 158 A HA 0.766 5.086 4.320 -0.000 0.000 0.302 158 A C -1.524 175.755 177.584 -0.509 0.000 1.041 158 A CA -0.643 51.222 52.037 -0.288 0.000 0.708 158 A CB 0.935 19.820 19.000 -0.192 0.000 1.257 158 A HN 0.739 nan 8.150 nan 0.000 0.414 159 H N -0.122 118.843 119.070 -0.175 0.000 3.012 159 H HA 0.503 5.059 4.556 -0.000 0.000 0.367 159 H C -0.225 174.937 175.328 -0.277 0.000 1.211 159 H CA -0.415 55.490 56.048 -0.239 0.000 1.139 159 H CB 1.125 30.672 29.762 -0.359 0.000 1.838 159 H HN 1.012 nan 8.280 nan 0.000 0.550 160 H N -0.387 118.768 119.070 0.142 0.000 3.095 160 H HA -0.100 4.456 4.556 -0.000 0.000 0.351 160 H C 1.437 176.753 175.328 -0.020 0.000 1.123 160 H CA 0.433 56.512 56.048 0.050 0.000 1.368 160 H CB 0.784 30.601 29.762 0.092 0.000 1.293 160 H HN 0.804 nan 8.280 nan 0.000 0.606 161 R N 0.534 121.027 120.500 -0.011 0.000 2.159 161 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 161 R C 0.785 177.011 176.300 -0.124 0.000 1.131 161 R CA 2.121 58.136 56.100 -0.142 0.000 0.982 161 R CB -0.672 29.479 30.300 -0.247 0.000 0.868 161 R HN 0.848 nan 8.270 nan 0.000 0.453 162 H N 0.119 119.378 119.070 0.315 0.000 2.535 162 H HA 0.139 4.695 4.556 -0.000 0.000 0.273 162 H C 0.293 175.724 175.328 0.173 0.000 0.983 162 H CA 0.169 56.355 56.048 0.231 0.000 1.238 162 H CB 0.147 30.022 29.762 0.187 0.000 1.412 162 H HN 0.132 nan 8.280 nan 0.000 0.562 163 K N 1.639 122.132 120.400 0.156 0.000 2.527 163 K HA -0.010 4.310 4.320 -0.000 0.000 0.278 163 K C 0.949 177.533 176.600 -0.027 0.000 0.981 163 K CA 0.278 56.556 56.287 -0.015 0.000 1.009 163 K CB 0.696 33.011 32.500 -0.310 0.000 0.895 163 K HN 0.186 nan 8.250 nan 0.000 0.493 164 V N -0.540 119.348 119.914 -0.042 0.000 3.477 164 V HA 0.171 4.290 4.120 -0.000 0.000 0.297 164 V C -0.443 175.597 176.094 -0.090 0.000 1.433 164 V CA -0.135 62.135 62.300 -0.051 0.000 1.052 164 V CB 0.016 31.821 31.823 -0.029 0.000 0.895 164 V HN 0.777 nan 8.190 nan 0.000 0.438 165 D N 1.463 121.786 120.400 -0.127 0.000 2.256 165 D HA 0.714 5.354 4.640 -0.000 0.000 0.246 165 D C -0.367 175.837 176.300 -0.160 0.000 1.042 165 D CA -0.147 53.763 54.000 -0.150 0.000 0.841 165 D CB 2.268 42.962 40.800 -0.176 0.000 1.223 165 D HN 0.397 nan 8.370 nan 0.000 0.470 166 A N 2.739 125.460 122.820 -0.164 0.000 2.356 166 A HA 0.701 5.020 4.320 -0.000 0.000 0.310 166 A C -2.627 174.800 177.584 -0.262 0.000 1.075 166 A CA -1.103 50.835 52.037 -0.164 0.000 0.746 166 A CB 1.018 19.950 19.000 -0.114 0.000 1.221 166 A HN 0.493 nan 8.150 nan 0.000 0.443 167 P HA 0.462 nan 4.420 nan 0.000 0.282 167 P C 0.172 177.381 177.300 -0.151 0.000 1.287 167 P CA -0.521 62.469 63.100 -0.183 0.000 0.792 167 P CB 0.513 32.062 31.700 -0.251 0.000 1.163 168 S N -1.161 114.522 115.700 -0.029 0.000 2.563 168 S HA 0.121 4.591 4.470 -0.000 0.000 0.284 168 S C 1.545 176.107 174.600 -0.063 0.000 1.331 168 S CA 0.063 58.250 58.200 -0.021 0.000 1.047 168 S CB 0.081 63.484 63.200 0.339 0.000 0.859 168 S HN 0.653 nan 8.310 nan 0.000 0.514 169 G N 1.809 110.535 108.800 -0.123 0.000 2.470 169 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 169 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 169 G C 1.178 175.997 174.900 -0.135 0.000 1.121 169 G CA 1.018 46.034 45.100 -0.140 0.000 0.766 169 G HN 0.770 nan 8.290 nan 0.000 0.553 170 T N 1.433 115.917 114.554 -0.117 0.000 2.812 170 T HA 0.093 4.443 4.350 -0.000 0.000 0.264 170 T C 2.857 177.462 174.700 -0.158 0.000 1.042 170 T CA 1.247 63.217 62.100 -0.216 0.000 1.140 170 T CB -0.308 68.305 68.868 -0.425 0.000 0.870 170 T HN 0.362 nan 8.240 nan 0.000 0.445 171 A N 1.531 124.352 122.820 0.002 0.000 1.865 171 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 171 A C 2.275 179.928 177.584 0.115 0.000 1.191 171 A CA 1.466 53.596 52.037 0.154 0.000 0.623 171 A CB -1.022 18.122 19.000 0.241 0.000 0.826 171 A HN 0.455 nan 8.150 nan 0.000 0.444 172 L N -0.623 120.572 121.223 -0.046 0.000 2.042 172 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 172 L C 3.069 179.930 176.870 -0.015 0.000 1.076 172 L CA 1.309 56.113 54.840 -0.060 0.000 0.749 172 L CB -0.555 41.420 42.059 -0.140 0.000 0.893 172 L HN 0.428 nan 8.230 nan 0.000 0.432 173 A N -0.456 122.324 122.820 -0.068 0.000 1.940 173 A HA -0.244 4.075 4.320 -0.000 0.000 0.219 173 A C 2.304 179.859 177.584 -0.048 0.000 1.176 173 A CA 2.006 53.992 52.037 -0.085 0.000 0.631 173 A CB -0.510 18.404 19.000 -0.144 0.000 0.814 173 A HN 0.372 nan 8.150 nan 0.000 0.446 174 M N -0.624 118.962 119.600 -0.024 0.000 2.132 174 M HA -0.050 4.429 4.480 -0.000 0.000 0.263 174 M C 2.342 178.655 176.300 0.021 0.000 1.065 174 M CA 1.392 56.688 55.300 -0.007 0.000 1.122 174 M CB -0.653 31.950 32.600 0.005 0.000 1.365 174 M HN 0.480 nan 8.290 nan 0.000 0.411 175 G N 0.006 108.874 108.800 0.114 0.000 2.491 175 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.218 175 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.218 175 G C 1.363 176.256 174.900 -0.013 0.000 1.180 175 G CA 1.271 46.453 45.100 0.137 0.000 0.774 175 G HN 0.474 nan 8.290 nan 0.000 0.562 176 E N 0.236 120.403 120.200 -0.056 0.000 2.058 176 E HA -0.094 4.255 4.350 -0.000 0.000 0.194 176 E C 2.962 179.429 176.600 -0.221 0.000 0.997 176 E CA 0.927 57.193 56.400 -0.224 0.000 0.801 176 E CB -0.253 29.378 29.700 -0.115 0.000 0.746 176 E HN 0.382 nan 8.360 nan 0.000 0.450 177 A N 0.912 123.691 122.820 -0.068 0.000 1.884 177 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 177 A C 2.157 179.738 177.584 -0.005 0.000 1.197 177 A CA 1.657 53.689 52.037 -0.010 0.000 0.637 177 A CB -0.775 18.225 19.000 0.000 0.000 0.827 177 A HN 0.232 nan 8.150 nan 0.000 0.450 178 I N -0.636 119.927 120.570 -0.013 0.000 2.113 178 I HA -0.271 3.898 4.170 -0.000 0.000 0.238 178 I C 3.050 179.156 176.117 -0.018 0.000 1.070 178 I CA 1.064 62.378 61.300 0.022 0.000 1.332 178 I CB -0.531 37.485 38.000 0.026 0.000 1.044 178 I HN 0.381 nan 8.210 nan 0.000 0.402 179 A N 0.540 123.301 122.820 -0.098 0.000 1.896 179 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 179 A C 2.150 179.691 177.584 -0.071 0.000 1.206 179 A CA 2.288 54.245 52.037 -0.133 0.000 0.647 179 A CB -1.211 17.637 19.000 -0.252 0.000 0.828 179 A HN 0.507 nan 8.150 nan 0.000 0.455 180 H N -0.755 118.328 119.070 0.022 0.000 2.491 180 H HA 0.157 4.713 4.556 -0.000 0.000 0.290 180 H C 2.285 177.621 175.328 0.012 0.000 1.050 180 H CA 0.925 56.982 56.048 0.014 0.000 1.309 180 H CB -0.600 29.168 29.762 0.010 0.000 1.392 180 H HN 0.555 nan 8.280 nan 0.000 0.554 181 A N 0.580 123.464 122.820 0.106 0.000 2.167 181 A HA 0.060 4.379 4.320 -0.000 0.000 0.214 181 A C 1.741 179.352 177.584 0.045 0.000 1.151 181 A CA 0.443 52.519 52.037 0.065 0.000 0.735 181 A CB -0.224 18.802 19.000 0.044 0.000 0.802 181 A HN 0.288 nan 8.150 nan 0.000 0.467 182 L N -0.730 120.522 121.223 0.048 0.000 3.141 182 L HA 0.187 4.527 4.340 -0.000 0.000 0.267 182 L C -0.464 176.434 176.870 0.047 0.000 1.281 182 L CA -0.214 54.647 54.840 0.034 0.000 1.037 182 L CB -0.310 41.762 42.059 0.021 0.000 1.407 182 L HN 0.237 nan 8.230 nan 0.000 0.566 183 D N 1.150 121.590 120.400 0.067 0.000 2.845 183 D HA -0.218 4.422 4.640 -0.000 0.000 0.229 183 D C 0.280 176.626 176.300 0.076 0.000 1.170 183 D CA 1.311 55.353 54.000 0.069 0.000 0.717 183 D CB -0.321 40.504 40.800 0.041 0.000 1.073 183 D HN 0.532 nan 8.370 nan 0.000 0.424 184 K N -0.397 120.057 120.400 0.089 0.000 2.350 184 K HA 0.642 4.962 4.320 -0.000 0.000 0.241 184 K C -0.895 175.768 176.600 0.104 0.000 0.994 184 K CA -0.978 55.353 56.287 0.073 0.000 0.839 184 K CB 2.020 34.540 32.500 0.034 0.000 1.244 184 K HN -0.085 nan 8.250 nan 0.000 0.443 185 D N 1.003 121.455 120.400 0.085 0.000 2.256 185 D HA 0.146 4.786 4.640 -0.000 0.000 0.240 185 D C 0.942 177.261 176.300 0.033 0.000 1.062 185 D CA -0.622 53.438 54.000 0.099 0.000 0.832 185 D CB 1.319 42.194 40.800 0.126 0.000 1.135 185 D HN 0.623 nan 8.370 nan 0.000 0.484 186 L N 3.620 124.834 121.223 -0.014 0.000 2.103 186 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 186 L C 2.489 179.391 176.870 0.053 0.000 1.080 186 L CA 2.355 57.202 54.840 0.012 0.000 0.764 186 L CB -0.350 41.722 42.059 0.022 0.000 0.890 186 L HN 0.598 nan 8.230 nan 0.000 0.435 187 K N -0.546 119.894 120.400 0.067 0.000 2.152 187 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 187 K C 1.558 178.187 176.600 0.048 0.000 1.048 187 K CA 1.960 58.292 56.287 0.075 0.000 0.933 187 K CB -1.011 31.532 32.500 0.072 0.000 0.721 187 K HN 0.585 nan 8.250 nan 0.000 0.447 188 D N -0.194 120.226 120.400 0.034 0.000 2.097 188 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 188 D C 1.776 178.074 176.300 -0.004 0.000 0.984 188 D CA 1.754 55.765 54.000 0.018 0.000 0.826 188 D CB -0.508 40.304 40.800 0.020 0.000 0.973 188 D HN 0.727 nan 8.370 nan 0.000 0.460 189 C N 0.213 119.504 119.300 -0.016 0.000 2.548 189 C HA 0.830 5.290 4.460 -0.000 0.000 0.297 189 C C 0.638 175.576 174.990 -0.087 0.000 1.422 189 C CA -1.399 57.591 59.018 -0.047 0.000 1.785 189 C CB -0.978 26.735 27.740 -0.044 0.000 2.593 189 C HN 0.122 nan 8.230 nan 0.000 0.545 190 A N 0.797 123.553 122.820 -0.106 0.000 2.306 190 A HA 0.792 5.112 4.320 -0.000 0.000 0.314 190 A C -0.520 176.818 177.584 -0.409 0.000 1.164 190 A CA -0.250 51.651 52.037 -0.226 0.000 0.822 190 A CB 0.768 19.631 19.000 -0.229 0.000 1.130 190 A HN 0.729 nan 8.150 nan 0.000 0.496 191 V N 2.606 122.269 119.914 -0.419 0.000 2.482 191 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 191 V C -0.519 175.427 176.094 -0.247 0.000 1.026 191 V CA -0.211 61.898 62.300 -0.318 0.000 0.856 191 V CB 0.882 32.612 31.823 -0.156 0.000 1.001 191 V HN 0.935 nan 8.190 nan 0.000 0.424 192 Y N 1.688 122.084 120.300 0.160 0.000 2.479 192 Y HA 0.215 4.764 4.550 -0.000 0.000 0.283 192 Y C 1.474 177.429 175.900 0.092 0.000 1.109 192 Y CA 0.297 58.490 58.100 0.155 0.000 1.239 192 Y CB 0.412 38.907 38.460 0.059 0.000 1.108 192 Y HN 0.663 nan 8.280 nan 0.000 0.548 193 S N 0.373 116.175 115.700 0.170 0.000 2.526 193 S HA 0.742 5.212 4.470 -0.000 0.000 0.293 193 S C -0.743 173.887 174.600 0.050 0.000 1.092 193 S CA -0.946 57.316 58.200 0.103 0.000 0.980 193 S CB 2.372 65.627 63.200 0.092 0.000 1.048 193 S HN 0.207 nan 8.310 nan 0.000 0.483 194 R N 1.386 121.906 120.500 0.034 0.000 2.472 194 R HA 0.451 4.791 4.340 -0.000 0.000 0.294 194 R C -1.228 175.078 176.300 0.009 0.000 1.243 194 R CA -0.224 55.880 56.100 0.008 0.000 1.023 194 R CB 1.397 31.693 30.300 -0.007 0.000 1.157 194 R HN 0.863 nan 8.270 nan 0.000 0.530 195 E N 2.276 122.483 120.200 0.011 0.000 2.290 195 E HA 0.489 4.838 4.350 -0.000 0.000 0.274 195 E C -0.233 176.378 176.600 0.018 0.000 0.889 195 E CA -0.422 55.987 56.400 0.014 0.000 0.760 195 E CB 1.624 31.337 29.700 0.022 0.000 1.206 195 E HN 0.637 nan 8.360 nan 0.000 0.419 196 G N 2.802 111.614 108.800 0.020 0.000 2.804 196 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.230 196 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.230 196 G C -0.411 174.515 174.900 0.044 0.000 1.386 196 G CA 0.140 45.265 45.100 0.042 0.000 0.875 196 G HN 0.954 nan 8.290 nan 0.000 0.557 197 H N 0.450 119.522 119.070 0.003 0.000 3.038 197 H HA 0.481 5.037 4.556 -0.000 0.000 0.338 197 H C 0.989 176.319 175.328 0.002 0.000 1.041 197 H CA 1.713 57.763 56.048 0.002 0.000 1.394 197 H CB 0.410 30.173 29.762 0.002 0.000 1.357 197 H HN 1.165 nan 8.280 nan 0.000 0.600 198 T N 1.549 115.823 114.554 -0.465 0.000 2.775 198 T HA 0.428 4.777 4.350 -0.000 0.000 0.320 198 T C 0.358 174.871 174.700 -0.312 0.000 1.597 198 T CA -0.620 61.365 62.100 -0.191 0.000 1.022 198 T CB 0.768 69.579 68.868 -0.096 0.000 1.485 198 T HN 0.797 nan 8.240 nan 0.000 0.494 199 G N -0.188 108.544 108.800 -0.114 0.000 2.504 199 G HA2 0.515 4.475 3.960 -0.000 0.000 0.257 199 G HA3 0.515 4.475 3.960 -0.000 0.000 0.257 199 G C -0.338 174.513 174.900 -0.082 0.000 1.451 199 G CA -0.670 44.381 45.100 -0.082 0.000 1.059 199 G HN 0.815 nan 8.290 nan 0.000 0.550 200 E N 0.257 120.431 120.200 -0.043 0.000 2.392 200 E HA 0.017 4.367 4.350 -0.000 0.000 0.264 200 E C 0.534 177.111 176.600 -0.038 0.000 1.024 200 E CA -0.160 56.218 56.400 -0.037 0.000 0.903 200 E CB 0.941 30.630 29.700 -0.018 0.000 0.963 200 E HN 0.398 nan 8.360 nan 0.000 0.432 201 R N 2.450 122.926 120.500 -0.041 0.000 2.483 201 R HA -0.003 4.337 4.340 -0.000 0.000 0.329 201 R C -0.458 175.821 176.300 -0.035 0.000 0.961 201 R CA -0.292 55.782 56.100 -0.044 0.000 1.041 201 R CB -0.077 30.195 30.300 -0.046 0.000 0.930 201 R HN 0.188 nan 8.270 nan 0.000 0.413 202 V N 7.934 127.827 119.914 -0.035 0.000 2.557 202 V HA 0.022 4.142 4.120 -0.000 0.000 0.301 202 V C -1.718 174.358 176.094 -0.029 0.000 1.026 202 V CA -0.949 61.335 62.300 -0.027 0.000 1.137 202 V CB 0.286 32.092 31.823 -0.028 0.000 0.917 202 V HN 0.815 nan 8.190 nan 0.000 0.484 203 P HA 0.212 nan 4.420 nan 0.000 0.268 203 P C 1.009 178.298 177.300 -0.019 0.000 1.208 203 P CA 1.226 64.318 63.100 -0.013 0.000 0.777 203 P CB 0.487 32.187 31.700 -0.000 0.000 0.875 204 G N 0.595 109.383 108.800 -0.019 0.000 2.166 204 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 204 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 204 G C 0.262 175.133 174.900 -0.048 0.000 0.986 204 G CA 0.536 45.622 45.100 -0.025 0.000 0.683 204 G HN 0.846 nan 8.290 nan 0.000 0.527 205 T N -1.548 112.965 114.554 -0.068 0.000 2.875 205 T HA 0.696 5.045 4.350 -0.000 0.000 0.284 205 T C -0.073 174.535 174.700 -0.154 0.000 0.995 205 T CA -0.921 61.119 62.100 -0.101 0.000 1.060 205 T CB 2.136 70.944 68.868 -0.099 0.000 0.967 205 T HN 0.294 nan 8.240 nan 0.000 0.476 206 I N 3.244 123.690 120.570 -0.207 0.000 2.306 206 I HA 0.498 4.667 4.170 -0.000 0.000 0.288 206 I C 0.991 176.791 176.117 -0.528 0.000 1.036 206 I CA -0.082 61.008 61.300 -0.351 0.000 1.221 206 I CB 0.786 38.587 38.000 -0.331 0.000 1.385 206 I HN 0.975 nan 8.210 nan 0.000 0.472 207 G N 5.130 113.628 108.800 -0.503 0.000 2.437 207 G HA2 0.666 4.625 3.960 -0.000 0.000 0.319 207 G HA3 0.666 4.625 3.960 -0.000 0.000 0.319 207 G C -1.128 173.372 174.900 -0.666 0.000 1.158 207 G CA -0.255 44.581 45.100 -0.440 0.000 0.899 207 G HN 0.246 nan 8.290 nan 0.000 0.502 208 F N -0.074 119.855 119.950 -0.035 0.000 2.540 208 F HA 0.656 5.183 4.527 -0.000 0.000 0.317 208 F C 0.398 176.219 175.800 0.034 0.000 1.104 208 F CA -0.749 57.270 58.000 0.033 0.000 0.913 208 F CB 2.673 41.764 39.000 0.153 0.000 1.170 208 F HN 0.635 nan 8.300 nan 0.000 0.450 209 A N 1.557 124.494 122.820 0.194 0.000 2.343 209 A HA 0.800 5.120 4.320 -0.000 0.000 0.316 209 A C -0.843 176.806 177.584 0.109 0.000 1.104 209 A CA -0.585 51.518 52.037 0.111 0.000 0.768 209 A CB 0.997 20.023 19.000 0.042 0.000 1.213 209 A HN 0.648 nan 8.150 nan 0.000 0.456 210 T N 2.109 116.709 114.554 0.078 0.000 2.786 210 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 210 T C -0.535 174.171 174.700 0.011 0.000 0.992 210 T CA -0.260 61.868 62.100 0.047 0.000 0.954 210 T CB 1.090 69.981 68.868 0.038 0.000 0.934 210 T HN 0.437 nan 8.240 nan 0.000 0.440 211 V N 4.798 124.705 119.914 -0.012 0.000 2.483 211 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 211 V C -0.178 175.895 176.094 -0.036 0.000 1.035 211 V CA -0.896 61.387 62.300 -0.028 0.000 0.896 211 V CB 1.642 33.440 31.823 -0.043 0.000 0.986 211 V HN 0.647 nan 8.190 nan 0.000 0.447 212 R N 3.335 123.813 120.500 -0.036 0.000 2.473 212 R HA 0.842 5.182 4.340 -0.000 0.000 0.303 212 R C -0.839 175.435 176.300 -0.044 0.000 1.002 212 R CA -0.337 55.735 56.100 -0.046 0.000 0.884 212 R CB 1.703 31.974 30.300 -0.048 0.000 1.173 212 R HN 0.875 nan 8.270 nan 0.000 0.464 213 A N 1.006 123.801 122.820 -0.041 0.000 2.594 213 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 213 A C 0.273 177.852 177.584 -0.008 0.000 1.056 213 A CA -0.061 51.957 52.037 -0.031 0.000 0.693 213 A CB 1.159 20.143 19.000 -0.026 0.000 1.278 213 A HN 0.810 nan 8.150 nan 0.000 0.408 214 G N 1.595 110.386 108.800 -0.015 0.000 2.582 214 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.300 214 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.300 214 G C 0.231 175.172 174.900 0.068 0.000 1.300 214 G CA 1.341 46.447 45.100 0.010 0.000 0.959 214 G HN 2.110 nan 8.290 nan 0.000 0.548 215 D N 0.164 120.615 120.400 0.085 0.000 2.561 215 D HA 0.259 4.899 4.640 -0.000 0.000 0.232 215 D C 0.928 177.328 176.300 0.168 0.000 1.198 215 D CA -0.450 53.629 54.000 0.131 0.000 0.826 215 D CB -0.582 40.266 40.800 0.080 0.000 0.992 215 D HN 0.627 nan 8.370 nan 0.000 0.490 216 I N 1.064 121.734 120.570 0.168 0.000 2.581 216 I HA -0.110 4.060 4.170 -0.000 0.000 0.285 216 I C 1.603 177.862 176.117 0.237 0.000 1.129 216 I CA -0.382 60.993 61.300 0.125 0.000 1.397 216 I CB 1.336 39.349 38.000 0.022 0.000 1.399 216 I HN -0.141 nan 8.210 nan 0.000 0.537 217 V N 5.943 125.985 119.914 0.214 0.000 2.237 217 V HA -0.025 4.094 4.120 -0.000 0.000 0.245 217 V C 1.094 177.404 176.094 0.360 0.000 1.046 217 V CA 1.555 64.054 62.300 0.331 0.000 1.007 217 V CB -0.756 31.221 31.823 0.257 0.000 0.638 217 V HN 1.003 nan 8.190 nan 0.000 0.445 218 G N -0.157 108.738 108.800 0.158 0.000 2.139 218 G HA2 0.467 4.426 3.960 -0.000 0.000 0.315 218 G HA3 0.467 4.426 3.960 -0.000 0.000 0.315 218 G C -1.321 173.549 174.900 -0.051 0.000 1.599 218 G CA -0.627 44.450 45.100 -0.039 0.000 0.960 218 G HN 0.230 nan 8.290 nan 0.000 0.615 219 E N 1.135 121.130 120.200 -0.342 0.000 2.224 219 E HA 0.538 4.888 4.350 -0.000 0.000 0.265 219 E C -1.272 175.125 176.600 -0.337 0.000 0.878 219 E CA -0.819 55.479 56.400 -0.171 0.000 0.759 219 E CB 2.240 31.861 29.700 -0.131 0.000 1.164 219 E HN 0.627 nan 8.360 nan 0.000 0.414 220 H N 0.300 119.393 119.070 0.039 0.000 2.679 220 H HA 0.462 5.018 4.556 -0.000 0.000 0.360 220 H C -0.989 174.359 175.328 0.034 0.000 1.105 220 H CA -0.486 55.586 56.048 0.039 0.000 1.196 220 H CB 2.155 31.958 29.762 0.069 0.000 1.636 220 H HN 0.243 nan 8.280 nan 0.000 0.531 221 T N 1.900 116.525 114.554 0.117 0.000 2.881 221 T HA 0.673 5.023 4.350 -0.000 0.000 0.290 221 T C -0.702 173.986 174.700 -0.021 0.000 1.000 221 T CA -0.746 61.378 62.100 0.039 0.000 0.978 221 T CB 1.361 70.228 68.868 -0.003 0.000 0.997 221 T HN 0.694 nan 8.240 nan 0.000 0.443 222 A N 3.808 126.585 122.820 -0.072 0.000 2.288 222 A HA 0.836 5.156 4.320 -0.000 0.000 0.320 222 A C -0.404 177.003 177.584 -0.294 0.000 1.217 222 A CA -0.718 51.188 52.037 -0.218 0.000 0.840 222 A CB 0.641 19.516 19.000 -0.208 0.000 1.179 222 A HN 0.883 nan 8.150 nan 0.000 0.504 223 M N 3.084 122.437 119.600 -0.411 0.000 2.259 223 M HA 0.686 5.165 4.480 -0.000 0.000 0.304 223 M C -2.156 173.877 176.300 -0.446 0.000 1.019 223 M CA -0.417 54.689 55.300 -0.324 0.000 0.922 223 M CB 0.956 33.451 32.600 -0.175 0.000 1.600 223 M HN 0.528 nan 8.290 nan 0.000 0.433 224 F N 4.173 124.079 119.950 -0.073 0.000 2.325 224 F HA 0.638 5.165 4.527 -0.000 0.000 0.369 224 F C 0.164 175.916 175.800 -0.080 0.000 1.095 224 F CA -0.650 57.291 58.000 -0.098 0.000 1.082 224 F CB 1.351 40.285 39.000 -0.111 0.000 1.289 224 F HN 0.646 nan 8.300 nan 0.000 0.462 225 A N 2.656 125.521 122.820 0.076 0.000 2.276 225 A HA 0.644 4.963 4.320 -0.000 0.000 0.316 225 A C -0.819 176.795 177.584 0.050 0.000 1.229 225 A CA -0.370 51.693 52.037 0.043 0.000 0.851 225 A CB 0.849 19.852 19.000 0.005 0.000 1.165 225 A HN 0.579 nan 8.150 nan 0.000 0.513 226 D N 0.823 121.263 120.400 0.068 0.000 2.585 226 D HA 0.495 5.135 4.640 -0.000 0.000 0.254 226 D C -0.257 176.088 176.300 0.074 0.000 1.067 226 D CA -0.479 53.585 54.000 0.107 0.000 1.090 226 D CB 1.183 42.087 40.800 0.174 0.000 1.408 226 D HN 0.457 nan 8.370 nan 0.000 0.554 227 I N -0.290 120.323 120.570 0.073 0.000 2.352 227 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 227 I C 0.878 177.019 176.117 0.040 0.000 1.036 227 I CA 0.020 61.346 61.300 0.043 0.000 1.336 227 I CB -0.016 38.003 38.000 0.030 0.000 1.407 227 I HN 0.696 nan 8.210 nan 0.000 0.497 228 G N 5.057 113.876 108.800 0.031 0.000 2.259 228 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.217 228 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.217 228 G C -0.095 174.823 174.900 0.031 0.000 1.001 228 G CA 0.240 45.356 45.100 0.027 0.000 0.627 228 G HN 1.107 nan 8.290 nan 0.000 0.501 229 E N -0.877 119.347 120.200 0.041 0.000 2.401 229 E HA 0.684 5.034 4.350 -0.000 0.000 0.280 229 E C -0.790 175.839 176.600 0.048 0.000 1.039 229 E CA -1.093 55.332 56.400 0.042 0.000 0.814 229 E CB 1.193 30.921 29.700 0.046 0.000 1.275 229 E HN 0.855 nan 8.360 nan 0.000 0.448 230 R N 1.374 121.900 120.500 0.044 0.000 2.604 230 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 230 R C -1.580 174.756 176.300 0.060 0.000 1.052 230 R CA -1.011 55.121 56.100 0.053 0.000 0.902 230 R CB 1.514 31.835 30.300 0.034 0.000 1.233 230 R HN 0.519 nan 8.270 nan 0.000 0.455 231 L N 2.216 123.499 121.223 0.100 0.000 2.307 231 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 231 L C -0.738 176.199 176.870 0.111 0.000 1.023 231 L CA -0.660 54.250 54.840 0.116 0.000 0.810 231 L CB 1.951 44.107 42.059 0.160 0.000 1.231 231 L HN 0.822 nan 8.230 nan 0.000 0.423 232 E N 5.352 125.590 120.200 0.064 0.000 2.224 232 E HA 0.479 4.829 4.350 -0.000 0.000 0.265 232 E C -1.192 175.431 176.600 0.038 0.000 0.878 232 E CA -0.520 55.894 56.400 0.023 0.000 0.759 232 E CB 2.938 32.639 29.700 0.003 0.000 1.164 232 E HN 0.454 nan 8.360 nan 0.000 0.414 233 I N 2.233 122.820 120.570 0.029 0.000 2.378 233 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 233 I C -0.384 175.760 176.117 0.044 0.000 0.992 233 I CA -0.410 60.920 61.300 0.049 0.000 1.154 233 I CB 1.956 40.000 38.000 0.073 0.000 1.315 233 I HN 0.365 nan 8.210 nan 0.000 0.448 234 T N 3.989 118.577 114.554 0.056 0.000 2.916 234 T HA 0.338 4.687 4.350 -0.000 0.000 0.298 234 T C -1.035 173.727 174.700 0.105 0.000 1.031 234 T CA -0.545 61.599 62.100 0.073 0.000 0.993 234 T CB 1.602 70.490 68.868 0.034 0.000 1.045 234 T HN 0.451 nan 8.240 nan 0.000 0.454 235 H N 2.445 121.557 119.070 0.070 0.000 2.495 235 H HA 0.543 5.099 4.556 -0.000 0.000 0.348 235 H C -1.138 174.245 175.328 0.091 0.000 1.113 235 H CA -0.615 55.482 56.048 0.081 0.000 1.195 235 H CB 1.271 31.093 29.762 0.100 0.000 1.521 235 H HN 0.506 nan 8.280 nan 0.000 0.509 236 K N 3.156 123.251 120.400 -0.508 0.000 2.507 236 K HA 0.552 4.871 4.320 -0.000 0.000 0.252 236 K C -1.170 175.276 176.600 -0.256 0.000 0.943 236 K CA -0.888 55.274 56.287 -0.209 0.000 0.808 236 K CB 2.338 34.759 32.500 -0.132 0.000 1.142 236 K HN 0.577 nan 8.250 nan 0.000 0.426 237 A N 1.491 124.365 122.820 0.091 0.000 2.260 237 A HA 0.291 4.611 4.320 -0.000 0.000 0.308 237 A C 0.849 178.468 177.584 0.059 0.000 1.254 237 A CA -0.496 51.629 52.037 0.147 0.000 0.874 237 A CB 0.453 19.667 19.000 0.356 0.000 1.153 237 A HN 0.808 nan 8.150 nan 0.000 0.527 238 S N 1.183 116.879 115.700 -0.006 0.000 2.486 238 S HA 0.201 4.671 4.470 -0.000 0.000 0.220 238 S C 0.714 175.312 174.600 -0.003 0.000 1.011 238 S CA 0.578 58.776 58.200 -0.004 0.000 0.921 238 S CB -0.254 62.931 63.200 -0.024 0.000 0.785 238 S HN 1.705 nan 8.310 nan 0.000 0.517 239 S N -0.134 115.539 115.700 -0.045 0.000 2.546 239 S HA 0.547 5.017 4.470 -0.000 0.000 0.272 239 S C -0.077 174.439 174.600 -0.140 0.000 1.140 239 S CA -0.927 57.241 58.200 -0.053 0.000 0.920 239 S CB 1.803 64.973 63.200 -0.051 0.000 1.083 239 S HN 0.140 nan 8.310 nan 0.000 0.476 240 R N 0.570 121.045 120.500 -0.041 0.000 2.241 240 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 240 R C 1.884 178.121 176.300 -0.105 0.000 1.101 240 R CA 1.333 57.428 56.100 -0.010 0.000 0.995 240 R CB -0.360 30.038 30.300 0.163 0.000 0.870 240 R HN 0.747 nan 8.270 nan 0.000 0.463 241 M N 0.105 119.640 119.600 -0.108 0.000 2.202 241 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 241 M C 1.501 177.724 176.300 -0.127 0.000 1.063 241 M CA 1.865 57.110 55.300 -0.091 0.000 1.097 241 M CB -0.361 32.198 32.600 -0.069 0.000 1.382 241 M HN 0.018 nan 8.290 nan 0.000 0.413 242 T N -0.007 114.397 114.554 -0.250 0.000 2.788 242 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 242 T C 1.417 176.048 174.700 -0.115 0.000 1.044 242 T CA 1.590 63.554 62.100 -0.225 0.000 1.139 242 T CB -0.553 68.136 68.868 -0.299 0.000 0.867 242 T HN 0.328 nan 8.240 nan 0.000 0.454 243 F N 1.806 121.832 119.950 0.126 0.000 2.259 243 F HA 0.296 4.823 4.527 -0.000 0.000 0.298 243 F C 2.624 178.439 175.800 0.025 0.000 1.088 243 F CA -0.181 57.931 58.000 0.187 0.000 1.358 243 F CB -1.366 37.791 39.000 0.263 0.000 1.040 243 F HN 0.141 nan 8.300 nan 0.000 0.505 244 A N 1.129 123.992 122.820 0.071 0.000 1.841 244 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 244 A C 2.162 179.704 177.584 -0.071 0.000 1.199 244 A CA 2.025 54.007 52.037 -0.092 0.000 0.621 244 A CB -1.025 17.921 19.000 -0.090 0.000 0.835 244 A HN 0.339 nan 8.150 nan 0.000 0.445 245 N N 0.342 119.027 118.700 -0.024 0.000 2.258 245 N HA -0.127 4.613 4.740 -0.000 0.000 0.187 245 N C 1.700 177.233 175.510 0.038 0.000 1.012 245 N CA 1.425 54.473 53.050 -0.003 0.000 0.870 245 N CB -0.847 37.642 38.487 0.003 0.000 0.977 245 N HN 0.532 nan 8.380 nan 0.000 0.434 246 G N 0.580 109.439 108.800 0.099 0.000 2.414 246 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 246 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 246 G C 1.663 176.670 174.900 0.178 0.000 1.188 246 G CA 1.116 46.347 45.100 0.219 0.000 0.783 246 G HN 0.445 nan 8.290 nan 0.000 0.537 247 A N -0.058 122.700 122.820 -0.103 0.000 1.930 247 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 247 A C 2.601 180.105 177.584 -0.134 0.000 1.175 247 A CA 1.706 53.502 52.037 -0.401 0.000 0.627 247 A CB -0.601 17.956 19.000 -0.739 0.000 0.815 247 A HN 0.243 nan 8.150 nan 0.000 0.443 248 V N -0.245 119.611 119.914 -0.096 0.000 2.237 248 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 248 V C 2.601 178.715 176.094 0.033 0.000 1.046 248 V CA 2.407 64.683 62.300 -0.039 0.000 1.007 248 V CB -0.729 31.070 31.823 -0.041 0.000 0.638 248 V HN 0.601 nan 8.190 nan 0.000 0.445 249 R N -0.091 120.440 120.500 0.053 0.000 2.154 249 R HA -0.187 4.153 4.340 -0.000 0.000 0.248 249 R C 2.483 178.871 176.300 0.147 0.000 1.155 249 R CA 1.933 58.088 56.100 0.092 0.000 0.979 249 R CB -0.347 29.999 30.300 0.077 0.000 0.869 249 R HN 0.571 nan 8.270 nan 0.000 0.452 250 S N -0.081 115.709 115.700 0.150 0.000 2.345 250 S HA -0.139 4.331 4.470 -0.000 0.000 0.220 250 S C 2.025 176.784 174.600 0.265 0.000 1.031 250 S CA 1.096 59.427 58.200 0.218 0.000 0.996 250 S CB -0.382 62.992 63.200 0.289 0.000 0.882 250 S HN 0.545 nan 8.310 nan 0.000 0.445 251 A N 1.502 124.428 122.820 0.178 0.000 1.892 251 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 251 A C 2.057 179.739 177.584 0.163 0.000 1.188 251 A CA 1.479 53.611 52.037 0.159 0.000 0.631 251 A CB -0.846 18.207 19.000 0.089 0.000 0.822 251 A HN 0.370 nan 8.150 nan 0.000 0.447 252 L N -2.671 118.641 121.223 0.150 0.000 2.191 252 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 252 L C 2.094 179.063 176.870 0.165 0.000 1.103 252 L CA 1.493 56.412 54.840 0.132 0.000 0.769 252 L CB -0.772 41.356 42.059 0.115 0.000 0.908 252 L HN 0.740 nan 8.230 nan 0.000 0.438 253 W N -0.568 120.738 121.300 0.009 0.000 2.444 253 W HA -0.086 4.573 4.660 -0.000 0.000 0.308 253 W C 2.363 178.853 176.519 -0.048 0.000 1.183 253 W CA 0.970 58.301 57.345 -0.023 0.000 1.340 253 W CB -0.192 29.251 29.460 -0.027 0.000 1.138 253 W HN -0.054 nan 8.180 nan 0.000 0.510 254 L N 1.399 122.780 121.223 0.262 0.000 2.064 254 L HA -0.263 4.076 4.340 -0.000 0.000 0.216 254 L C 1.504 178.355 176.870 -0.032 0.000 1.077 254 L CA 1.675 56.584 54.840 0.115 0.000 0.766 254 L CB -1.568 40.627 42.059 0.226 0.000 0.890 254 L HN 0.066 nan 8.230 nan 0.000 0.435 255 S N -0.145 115.558 115.700 0.006 0.000 2.931 255 S HA 0.145 4.614 4.470 -0.000 0.000 0.342 255 S C 1.052 175.604 174.600 -0.081 0.000 1.220 255 S CA 0.266 58.457 58.200 -0.014 0.000 1.045 255 S CB 0.535 63.737 63.200 0.004 0.000 0.758 255 S HN 0.700 nan 8.310 nan 0.000 0.508 256 G N 3.316 112.086 108.800 -0.050 0.000 2.659 256 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.212 256 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.212 256 G C -0.090 174.771 174.900 -0.064 0.000 1.226 256 G CA -0.112 44.946 45.100 -0.069 0.000 0.739 256 G HN 0.898 nan 8.290 nan 0.000 0.528 257 K N 2.054 122.392 120.400 -0.103 0.000 2.441 257 K HA 0.197 4.517 4.320 -0.000 0.000 0.273 257 K C 1.301 177.919 176.600 0.029 0.000 1.090 257 K CA 0.875 57.135 56.287 -0.045 0.000 1.158 257 K CB 0.795 33.273 32.500 -0.036 0.000 0.847 257 K HN 0.560 nan 8.250 nan 0.000 0.483 258 E N 1.701 121.920 120.200 0.032 0.000 2.106 258 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 258 E C -0.350 176.286 176.600 0.059 0.000 0.984 258 E CA 0.960 57.381 56.400 0.034 0.000 0.806 258 E CB 0.337 30.049 29.700 0.020 0.000 0.750 258 E HN 0.625 nan 8.360 nan 0.000 0.458 259 S N -1.866 113.888 115.700 0.089 0.000 2.552 259 S HA 0.670 5.139 4.470 -0.000 0.000 0.272 259 S C -0.396 174.285 174.600 0.135 0.000 1.150 259 S CA -0.374 57.883 58.200 0.095 0.000 0.849 259 S CB 1.848 65.074 63.200 0.043 0.000 1.113 259 S HN 0.319 nan 8.310 nan 0.000 0.458 260 G N 0.432 109.287 108.800 0.092 0.000 2.361 260 G HA2 0.450 4.410 3.960 -0.000 0.000 0.299 260 G HA3 0.450 4.410 3.960 -0.000 0.000 0.299 260 G C -2.412 172.242 174.900 -0.409 0.000 1.544 260 G CA -0.859 44.142 45.100 -0.165 0.000 0.860 260 G HN 1.030 nan 8.290 nan 0.000 0.610 261 L N 0.903 121.618 121.223 -0.847 0.000 2.349 261 L HA 0.850 5.190 4.340 -0.000 0.000 0.278 261 L C -1.099 175.294 176.870 -0.795 0.000 0.996 261 L CA -0.818 53.712 54.840 -0.516 0.000 0.825 261 L CB 1.049 42.965 42.059 -0.238 0.000 1.243 261 L HN 0.543 nan 8.230 nan 0.000 0.412 262 F N 0.999 121.045 119.950 0.161 0.000 2.745 262 F HA 0.574 5.101 4.527 -0.000 0.000 0.316 262 F C -0.738 175.105 175.800 0.071 0.000 1.155 262 F CA -1.307 56.770 58.000 0.128 0.000 0.937 262 F CB 1.152 40.272 39.000 0.199 0.000 1.361 262 F HN 0.370 nan 8.300 nan 0.000 0.472 263 D N -1.190 119.328 120.400 0.196 0.000 2.592 263 D HA 0.370 5.010 4.640 -0.000 0.000 0.263 263 D C 0.650 176.875 176.300 -0.126 0.000 1.132 263 D CA -0.784 53.210 54.000 -0.010 0.000 0.996 263 D CB 0.780 41.520 40.800 -0.100 0.000 1.442 263 D HN 0.300 nan 8.370 nan 0.000 0.486 264 M N -0.143 119.314 119.600 -0.238 0.000 2.255 264 M HA -0.145 4.334 4.480 -0.000 0.000 0.259 264 M C 1.675 177.847 176.300 -0.214 0.000 1.071 264 M CA 1.541 56.687 55.300 -0.257 0.000 1.074 264 M CB -0.786 31.628 32.600 -0.309 0.000 1.384 264 M HN 0.513 nan 8.290 nan 0.000 0.415 265 R N -0.247 120.157 120.500 -0.159 0.000 2.092 265 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 265 R C 1.745 177.982 176.300 -0.105 0.000 1.119 265 R CA 1.098 57.135 56.100 -0.106 0.000 0.970 265 R CB -0.144 30.117 30.300 -0.065 0.000 0.864 265 R HN 0.437 nan 8.270 nan 0.000 0.440 266 D N 0.077 120.408 120.400 -0.115 0.000 2.103 266 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 266 D C 2.030 178.077 176.300 -0.421 0.000 0.978 266 D CA 1.057 55.004 54.000 -0.088 0.000 0.829 266 D CB -0.101 40.768 40.800 0.114 0.000 0.981 266 D HN -0.035 nan 8.370 nan 0.000 0.464 267 V N 2.150 121.574 119.914 -0.816 0.000 2.215 267 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 267 V C 2.531 178.257 176.094 -0.614 0.000 1.047 267 V CA 1.212 62.726 62.300 -1.310 0.000 0.999 267 V CB -0.677 30.613 31.823 -0.888 0.000 0.635 267 V HN 0.228 nan 8.190 nan 0.000 0.450 268 L N 0.349 121.375 121.223 -0.328 0.000 2.450 268 L HA -0.123 4.216 4.340 -0.000 0.000 0.225 268 L C 0.999 177.823 176.870 -0.077 0.000 1.145 268 L CA 1.924 56.675 54.840 -0.148 0.000 0.801 268 L CB -2.077 39.925 42.059 -0.094 0.000 0.924 268 L HN 0.866 nan 8.230 nan 0.000 0.447 269 D N -0.911 119.442 120.400 -0.078 0.000 3.133 269 D HA -0.241 4.398 4.640 -0.000 0.000 0.239 269 D C 0.609 176.913 176.300 0.006 0.000 1.136 269 D CA 0.364 54.369 54.000 0.008 0.000 0.898 269 D CB -0.914 39.920 40.800 0.057 0.000 0.959 269 D HN 0.282 nan 8.370 nan 0.000 0.415 270 L N 1.331 122.552 121.223 -0.004 0.000 2.948 270 L HA 0.222 4.562 4.340 -0.000 0.000 0.259 270 L C 1.970 178.846 176.870 0.010 0.000 1.136 270 L CA -0.535 54.306 54.840 0.000 0.000 0.959 270 L CB -0.109 41.941 42.059 -0.015 0.000 1.370 270 L HN 0.206 nan 8.230 nan 0.000 0.552 271 N N 1.495 120.205 118.700 0.017 0.000 2.484 271 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 271 N C 0.162 175.688 175.510 0.027 0.000 1.033 271 N CA 1.238 54.302 53.050 0.025 0.000 0.906 271 N CB -0.086 38.425 38.487 0.040 0.000 0.947 271 N HN 0.340 nan 8.380 nan 0.000 0.448 272 N N 0.015 118.731 118.700 0.027 0.000 2.541 272 N HA 0.227 4.967 4.740 -0.000 0.000 0.297 272 N C -0.511 175.012 175.510 0.021 0.000 1.503 272 N CA -0.118 52.947 53.050 0.025 0.000 0.919 272 N CB 0.989 39.495 38.487 0.030 0.000 1.305 272 N HN 0.115 nan 8.380 nan 0.000 0.501 273 L N 0.000 121.233 121.223 0.017 0.000 2.949 273 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 273 L CA 0.000 54.849 54.840 0.015 0.000 0.813 273 L CB 0.000 42.067 42.059 0.014 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502