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 2w55_1_G DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLEWLRAE GLTGTKEGCN EGDCGACTVM DATA SEQUENCE IRDAAGSRAV NACLMMLPQI AGKALRTIEG IAAPDGRLHP VQQAMIDHHG DATA SEQUENCE SQCGFCTPGF IVSMAAAHDR DRKDYDDLLA GNLCRCTGYA PILRAAEAAA DATA SEQUENCE GEPPADWLQA DAAFTLXXXX XXXXXXXXPA FLPETSDALA DWYLAHPEAT DATA SEQUENCE LIAGGTDVSL WVTKALRDLP EVAFLSHCKD LAQIRETPDG YGIGAGVTIA DATA SEQUENCE ALRAFAEGPH PALAGLLRRF ASEQVRQVAT IGGNIANGSP IGDGPPALIA DATA SEQUENCE MGASLTLRRG QERRRMPLED FFLEYRKQDR RPGEFVESVT LPKSAPGLRC DATA SEQUENCE YKLSKRFDQD ISAVCGCLNL TLKGSKIETA RIAFGGMAGV PKRAAAFEAA DATA SEQUENCE LIGQDFREDT IAAALPLLAQ DFTPLSDMRA SAAYRMNAAQ AMALRYVREL DATA SEQUENCE SGEAVAVLEV MP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 5.154 125.341 120.200 -0.022 0.000 2.199 2 E HA 0.706 5.056 4.350 -0.000 0.000 0.265 2 E C -1.630 174.943 176.600 -0.044 0.000 0.882 2 E CA -0.690 55.695 56.400 -0.026 0.000 0.759 2 E CB 1.659 31.347 29.700 -0.019 0.000 1.148 2 E HN 0.658 nan 8.360 nan 0.000 0.412 3 I N 0.564 121.108 120.570 -0.043 0.000 3.023 3 I HA 0.935 5.105 4.170 -0.000 0.000 0.312 3 I C -1.017 175.084 176.117 -0.028 0.000 1.056 3 I CA -0.841 60.440 61.300 -0.031 0.000 1.033 3 I CB 2.191 40.172 38.000 -0.032 0.000 1.233 3 I HN 0.487 nan 8.210 nan 0.000 0.462 4 A N 2.979 125.812 122.820 0.021 0.000 2.486 4 A HA 0.900 5.220 4.320 -0.000 0.000 0.300 4 A C -1.125 176.532 177.584 0.123 0.000 1.048 4 A CA -0.474 51.531 52.037 -0.053 0.000 0.696 4 A CB 1.206 20.202 19.000 -0.007 0.000 1.278 4 A HN 0.991 nan 8.150 nan 0.000 0.405 5 F N -0.623 119.337 119.950 0.016 0.000 2.741 5 F HA 0.720 5.246 4.527 -0.000 0.000 0.313 5 F C -1.528 174.132 175.800 -0.233 0.000 1.153 5 F CA -1.283 56.650 58.000 -0.113 0.000 0.931 5 F CB 1.185 40.066 39.000 -0.199 0.000 1.335 5 F HN 0.400 nan 8.300 nan 0.000 0.460 6 L N 2.880 123.905 121.223 -0.331 0.000 2.270 6 L HA 0.525 4.865 4.340 -0.000 0.000 0.286 6 L C -0.926 175.935 176.870 -0.015 0.000 1.059 6 L CA -0.558 54.070 54.840 -0.354 0.000 0.839 6 L CB 0.592 42.174 42.059 -0.795 0.000 1.221 6 L HN 0.681 nan 8.230 nan 0.000 0.431 7 L N 5.658 126.942 121.223 0.103 0.000 2.282 7 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 7 L C 0.754 177.686 176.870 0.102 0.000 1.075 7 L CA 0.417 55.368 54.840 0.185 0.000 0.839 7 L CB -0.249 41.989 42.059 0.299 0.000 1.219 7 L HN 0.721 nan 8.230 nan 0.000 0.434 8 N N 3.916 122.664 118.700 0.080 0.000 2.765 8 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 8 N C 0.888 176.443 175.510 0.075 0.000 1.063 8 N CA 1.442 54.540 53.050 0.080 0.000 0.862 8 N CB -1.083 37.457 38.487 0.088 0.000 1.145 8 N HN 1.078 nan 8.380 nan 0.000 0.581 9 G N -0.925 107.907 108.800 0.053 0.000 2.617 9 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.197 9 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.197 9 G C -0.364 174.570 174.900 0.057 0.000 1.017 9 G CA 0.028 45.164 45.100 0.060 0.000 0.713 9 G HN 0.412 nan 8.290 nan 0.000 0.481 10 E N 2.701 122.931 120.200 0.051 0.000 2.257 10 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 10 E C 0.347 176.966 176.600 0.031 0.000 1.049 10 E CA 0.416 56.843 56.400 0.044 0.000 0.876 10 E CB 0.654 30.380 29.700 0.043 0.000 1.035 10 E HN 0.357 nan 8.360 nan 0.000 0.419 11 T N 1.841 116.431 114.554 0.060 0.000 2.840 11 T HA 0.209 4.558 4.350 -0.000 0.000 0.276 11 T C 0.047 174.733 174.700 -0.024 0.000 0.912 11 T CA -0.736 61.416 62.100 0.086 0.000 1.116 11 T CB 0.167 69.129 68.868 0.157 0.000 0.895 11 T HN 0.223 nan 8.240 nan 0.000 0.570 12 R N 2.742 123.142 120.500 -0.166 0.000 2.387 12 R HA 0.448 4.788 4.340 -0.000 0.000 0.314 12 R C -0.319 175.713 176.300 -0.447 0.000 0.958 12 R CA -0.734 55.202 56.100 -0.273 0.000 0.846 12 R CB 0.864 30.999 30.300 -0.275 0.000 1.147 12 R HN 0.569 nan 8.270 nan 0.000 0.447 13 R N 2.845 123.199 120.500 -0.244 0.000 2.428 13 R HA 0.546 4.886 4.340 -0.000 0.000 0.294 13 R C -0.866 175.342 176.300 -0.154 0.000 1.000 13 R CA -0.890 55.086 56.100 -0.208 0.000 0.960 13 R CB 1.819 32.062 30.300 -0.095 0.000 1.076 13 R HN 0.329 nan 8.270 nan 0.000 0.475 14 V N 2.714 122.552 119.914 -0.128 0.000 2.709 14 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 14 V C -0.278 175.826 176.094 0.016 0.000 1.062 14 V CA -0.981 61.316 62.300 -0.004 0.000 0.901 14 V CB 2.131 33.950 31.823 -0.006 0.000 1.003 14 V HN 0.674 nan 8.190 nan 0.000 0.425 15 R N 4.523 125.058 120.500 0.059 0.000 2.196 15 R HA 0.455 4.795 4.340 -0.000 0.000 0.340 15 R C -0.752 175.582 176.300 0.056 0.000 1.043 15 R CA -0.553 55.575 56.100 0.046 0.000 0.883 15 R CB 0.444 30.774 30.300 0.049 0.000 1.078 15 R HN 0.576 nan 8.270 nan 0.000 0.462 16 I N 4.978 125.563 120.570 0.025 0.000 2.396 16 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 16 I C 0.568 176.711 176.117 0.044 0.000 1.056 16 I CA 0.468 61.782 61.300 0.024 0.000 1.365 16 I CB 1.263 39.251 38.000 -0.021 0.000 1.407 16 I HN 0.875 nan 8.210 nan 0.000 0.509 17 E N 2.278 122.516 120.200 0.063 0.000 2.535 17 E HA 0.028 4.378 4.350 -0.000 0.000 0.216 17 E C -0.394 176.251 176.600 0.076 0.000 0.845 17 E CA -0.047 56.393 56.400 0.067 0.000 1.306 17 E CB 0.854 30.594 29.700 0.067 0.000 1.291 17 E HN 0.524 nan 8.360 nan 0.000 0.635 18 D N 1.472 121.922 120.400 0.084 0.000 2.453 18 D HA 0.119 4.759 4.640 -0.000 0.000 0.238 18 D C -1.852 174.504 176.300 0.093 0.000 1.088 18 D CA -2.331 51.724 54.000 0.091 0.000 0.854 18 D CB 1.538 42.396 40.800 0.096 0.000 1.076 18 D HN -0.144 nan 8.370 nan 0.000 0.533 19 P HA 0.023 nan 4.420 nan 0.000 0.240 19 P C 0.902 178.316 177.300 0.190 0.000 1.190 19 P CA 0.354 63.544 63.100 0.150 0.000 0.781 19 P CB 0.478 32.307 31.700 0.214 0.000 0.931 20 T N -1.052 113.587 114.554 0.142 0.000 3.145 20 T HA 0.067 4.416 4.350 -0.000 0.000 0.255 20 T C 0.627 175.387 174.700 0.100 0.000 1.039 20 T CA -0.241 61.936 62.100 0.127 0.000 0.928 20 T CB -0.478 68.452 68.868 0.103 0.000 1.029 20 T HN 0.068 nan 8.240 nan 0.000 0.554 21 Q N 2.239 122.096 119.800 0.095 0.000 2.313 21 Q HA 0.253 4.593 4.340 -0.000 0.000 0.266 21 Q C 0.270 176.315 176.000 0.075 0.000 0.989 21 Q CA -0.323 55.538 55.803 0.096 0.000 0.890 21 Q CB 0.674 29.490 28.738 0.130 0.000 1.200 21 Q HN 0.518 nan 8.270 nan 0.000 0.396 22 S N 3.175 118.922 115.700 0.077 0.000 2.593 22 S HA 0.008 4.478 4.470 -0.000 0.000 0.269 22 S C 0.808 175.449 174.600 0.067 0.000 1.334 22 S CA -0.683 57.549 58.200 0.054 0.000 1.015 22 S CB 0.829 64.060 63.200 0.052 0.000 0.912 22 S HN 0.761 nan 8.310 nan 0.000 0.541 23 L N 2.381 123.615 121.223 0.019 0.000 2.240 23 L HA 0.213 4.553 4.340 -0.000 0.000 0.211 23 L C 2.074 179.001 176.870 0.095 0.000 1.106 23 L CA 1.185 56.037 54.840 0.021 0.000 0.793 23 L CB -0.982 41.024 42.059 -0.088 0.000 0.927 23 L HN 0.930 nan 8.230 nan 0.000 0.446 24 L N -0.962 120.298 121.223 0.062 0.000 1.994 24 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 24 L C 2.544 179.467 176.870 0.089 0.000 1.071 24 L CA 1.326 56.203 54.840 0.062 0.000 0.745 24 L CB -0.290 41.792 42.059 0.039 0.000 0.892 24 L HN 0.285 nan 8.230 nan 0.000 0.431 25 E N -0.579 119.681 120.200 0.099 0.000 2.065 25 E HA -0.334 4.016 4.350 -0.000 0.000 0.201 25 E C 1.699 178.376 176.600 0.128 0.000 1.016 25 E CA 2.154 58.616 56.400 0.103 0.000 0.818 25 E CB -0.704 29.064 29.700 0.113 0.000 0.749 25 E HN 0.671 nan 8.360 nan 0.000 0.453 26 W N 1.431 122.735 121.300 0.006 0.000 2.358 26 W HA -0.116 4.544 4.660 -0.000 0.000 0.303 26 W C 2.187 178.721 176.519 0.024 0.000 1.208 26 W CA 1.250 58.606 57.345 0.018 0.000 1.274 26 W CB -0.300 29.169 29.460 0.016 0.000 1.138 26 W HN -0.019 nan 8.180 nan 0.000 0.515 27 L N 0.137 121.497 121.223 0.229 0.000 2.056 27 L HA -0.166 4.173 4.340 -0.000 0.000 0.207 27 L C 2.703 179.522 176.870 -0.085 0.000 1.078 27 L CA 1.522 56.411 54.840 0.081 0.000 0.749 27 L CB -0.854 41.307 42.059 0.170 0.000 0.901 27 L HN -0.101 nan 8.230 nan 0.000 0.433 28 R N -0.056 120.419 120.500 -0.042 0.000 2.066 28 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 28 R C 2.441 178.676 176.300 -0.108 0.000 1.131 28 R CA 1.263 57.330 56.100 -0.055 0.000 0.955 28 R CB -0.583 29.709 30.300 -0.013 0.000 0.851 28 R HN 0.327 nan 8.270 nan 0.000 0.432 29 A N 1.307 124.045 122.820 -0.138 0.000 1.986 29 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 29 A C 1.907 179.330 177.584 -0.268 0.000 1.171 29 A CA 1.439 53.371 52.037 -0.175 0.000 0.640 29 A CB -0.243 18.658 19.000 -0.165 0.000 0.811 29 A HN 0.217 nan 8.150 nan 0.000 0.451 30 E N -2.168 117.778 120.200 -0.423 0.000 2.170 30 E HA 0.109 4.458 4.350 -0.000 0.000 0.191 30 E C 1.509 177.964 176.600 -0.242 0.000 0.981 30 E CA 1.067 57.195 56.400 -0.453 0.000 0.830 30 E CB 0.145 29.361 29.700 -0.807 0.000 0.775 30 E HN 0.726 nan 8.360 nan 0.000 0.470 31 G N -0.226 108.468 108.800 -0.178 0.000 2.935 31 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.213 31 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.213 31 G C 0.011 174.874 174.900 -0.062 0.000 0.984 31 G CA -0.414 44.627 45.100 -0.098 0.000 0.790 31 G HN 0.047 nan 8.290 nan 0.000 0.538 32 L N 3.049 124.235 121.223 -0.061 0.000 2.451 32 L HA 0.313 4.652 4.340 -0.000 0.000 0.272 32 L C 1.760 178.619 176.870 -0.018 0.000 1.258 32 L CA 1.060 55.887 54.840 -0.020 0.000 1.132 32 L CB -0.848 41.219 42.059 0.013 0.000 1.361 32 L HN 0.180 nan 8.230 nan 0.000 0.438 33 T N 1.333 115.876 114.554 -0.018 0.000 3.035 33 T HA -0.042 4.307 4.350 -0.000 0.000 0.268 33 T C 1.825 176.511 174.700 -0.022 0.000 1.109 33 T CA 1.233 63.325 62.100 -0.013 0.000 1.119 33 T CB 0.207 69.073 68.868 -0.003 0.000 0.900 33 T HN 0.773 nan 8.240 nan 0.000 0.503 34 G N 0.871 109.656 108.800 -0.025 0.000 2.422 34 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 34 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 34 G C 0.790 175.643 174.900 -0.079 0.000 1.146 34 G CA 0.676 45.751 45.100 -0.042 0.000 0.769 34 G HN 0.478 nan 8.290 nan 0.000 0.547 35 T N 2.630 117.150 114.554 -0.057 0.000 2.799 35 T HA 0.371 4.721 4.350 -0.000 0.000 0.296 35 T C -0.036 174.602 174.700 -0.102 0.000 0.947 35 T CA -0.068 61.988 62.100 -0.073 0.000 1.141 35 T CB 1.210 70.061 68.868 -0.027 0.000 0.891 35 T HN 0.008 nan 8.240 nan 0.000 0.533 36 K N 2.932 123.215 120.400 -0.195 0.000 2.118 36 K HA 0.388 4.708 4.320 -0.000 0.000 0.254 36 K C 0.137 176.688 176.600 -0.082 0.000 0.961 36 K CA -0.695 55.432 56.287 -0.267 0.000 0.876 36 K CB 1.696 33.645 32.500 -0.919 0.000 1.077 36 K HN 0.593 nan 8.250 nan 0.000 0.440 37 E N 0.170 120.424 120.200 0.091 0.000 2.200 37 E HA 0.262 4.612 4.350 -0.000 0.000 0.283 37 E C 0.375 177.131 176.600 0.261 0.000 1.015 37 E CA -0.231 56.256 56.400 0.145 0.000 0.819 37 E CB 1.076 30.854 29.700 0.129 0.000 1.081 37 E HN 0.828 nan 8.360 nan 0.000 0.397 38 G N 1.492 110.398 108.800 0.177 0.000 2.739 38 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.200 38 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.200 38 G C 0.899 175.867 174.900 0.114 0.000 1.069 38 G CA 0.727 45.943 45.100 0.193 0.000 0.768 38 G HN 0.700 nan 8.290 nan 0.000 0.565 39 C N -3.279 116.071 119.300 0.083 0.000 5.278 39 C HA 0.353 4.813 4.460 -0.000 0.000 0.454 39 C C 0.679 175.702 174.990 0.055 0.000 1.082 39 C CA 0.380 59.435 59.018 0.062 0.000 2.434 39 C CB -0.667 27.105 27.740 0.053 0.000 2.963 39 C HN 0.349 nan 8.230 nan 0.000 0.426 40 N N 1.772 120.503 118.700 0.052 0.000 2.780 40 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 40 N C 0.018 175.555 175.510 0.045 0.000 1.076 40 N CA 1.051 54.129 53.050 0.047 0.000 0.688 40 N CB -0.926 37.592 38.487 0.052 0.000 0.957 40 N HN 0.865 nan 8.380 nan 0.000 0.551 41 E N -1.448 118.775 120.200 0.038 0.000 2.673 41 E HA 0.162 4.512 4.350 -0.000 0.000 0.215 41 E C 1.159 177.773 176.600 0.024 0.000 0.935 41 E CA 0.459 56.880 56.400 0.036 0.000 1.341 41 E CB 0.945 30.669 29.700 0.040 0.000 1.277 41 E HN 0.432 nan 8.360 nan 0.000 0.667 42 G N 1.682 110.493 108.800 0.018 0.000 2.175 42 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 42 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 42 G C 0.621 175.523 174.900 0.004 0.000 0.982 42 G CA 0.567 45.671 45.100 0.007 0.000 0.641 42 G HN 0.219 nan 8.290 nan 0.000 0.527 43 D N -0.167 120.241 120.400 0.013 0.000 2.183 43 D HA -0.015 4.625 4.640 -0.000 0.000 0.203 43 D C 2.440 178.747 176.300 0.012 0.000 0.969 43 D CA 1.635 55.643 54.000 0.013 0.000 0.842 43 D CB -0.209 40.605 40.800 0.023 0.000 0.957 43 D HN 0.858 nan 8.370 nan 0.000 0.484 44 C N -1.122 118.186 119.300 0.014 0.000 3.125 44 C HA 0.646 5.105 4.460 -0.000 0.000 0.284 44 C C 1.825 176.796 174.990 -0.031 0.000 1.386 44 C CA 0.018 59.046 59.018 0.016 0.000 1.763 44 C CB -0.401 27.373 27.740 0.057 0.000 2.377 44 C HN 0.287 nan 8.230 nan 0.000 0.620 45 G N 1.477 110.244 108.800 -0.056 0.000 2.393 45 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.304 45 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.304 45 G C 1.312 176.135 174.900 -0.129 0.000 0.977 45 G CA 0.798 45.836 45.100 -0.104 0.000 0.803 45 G HN 1.514 nan 8.290 nan 0.000 0.511 46 A N -0.874 121.898 122.820 -0.080 0.000 2.178 46 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 46 A C 2.283 179.793 177.584 -0.122 0.000 1.157 46 A CA 2.026 54.005 52.037 -0.097 0.000 0.689 46 A CB -0.579 18.404 19.000 -0.030 0.000 0.787 46 A HN 1.772 nan 8.150 nan 0.000 0.465 47 C N -2.357 116.891 119.300 -0.085 0.000 2.976 47 C HA 0.402 4.862 4.460 -0.000 0.000 0.274 47 C C 0.558 175.511 174.990 -0.063 0.000 1.487 47 C CA -0.389 58.587 59.018 -0.070 0.000 1.789 47 C CB -1.775 25.941 27.740 -0.039 0.000 2.771 47 C HN 0.267 nan 8.230 nan 0.000 0.551 48 T N 3.297 117.803 114.554 -0.080 0.000 2.792 48 T HA 0.340 4.690 4.350 -0.000 0.000 0.286 48 T C 0.763 175.431 174.700 -0.052 0.000 0.970 48 T CA 0.854 62.911 62.100 -0.071 0.000 1.187 48 T CB 0.173 68.985 68.868 -0.094 0.000 0.915 48 T HN 0.792 nan 8.240 nan 0.000 0.529 49 V N 1.724 121.611 119.914 -0.046 0.000 3.438 49 V HA 0.744 4.864 4.120 -0.000 0.000 0.298 49 V C -0.101 175.972 176.094 -0.035 0.000 1.148 49 V CA -1.404 60.874 62.300 -0.037 0.000 0.994 49 V CB 1.757 33.554 31.823 -0.043 0.000 1.236 49 V HN 0.818 nan 8.190 nan 0.000 0.455 50 M N 2.263 121.843 119.600 -0.032 0.000 2.090 50 M HA 0.609 5.088 4.480 -0.000 0.000 0.277 50 M C -1.130 175.140 176.300 -0.050 0.000 0.935 50 M CA -0.595 54.686 55.300 -0.031 0.000 0.966 50 M CB 1.192 33.786 32.600 -0.008 0.000 1.635 50 M HN 0.826 nan 8.290 nan 0.000 0.446 51 I N 0.901 121.431 120.570 -0.067 0.000 2.664 51 I HA 0.711 4.880 4.170 -0.000 0.000 0.308 51 I C -0.617 175.458 176.117 -0.071 0.000 0.984 51 I CA -0.790 60.457 61.300 -0.088 0.000 1.213 51 I CB 1.551 39.484 38.000 -0.112 0.000 1.379 51 I HN 0.798 nan 8.210 nan 0.000 0.501 52 R N 1.923 122.377 120.500 -0.077 0.000 2.698 52 R HA 0.485 4.825 4.340 -0.000 0.000 0.275 52 R C -1.871 174.401 176.300 -0.046 0.000 1.001 52 R CA -0.346 55.721 56.100 -0.054 0.000 0.896 52 R CB 1.934 32.209 30.300 -0.041 0.000 1.218 52 R HN 1.042 nan 8.270 nan 0.000 0.462 53 D N 1.626 122.011 120.400 -0.026 0.000 3.309 53 D HA 0.155 4.795 4.640 -0.000 0.000 0.335 53 D C 0.409 176.708 176.300 -0.002 0.000 1.393 53 D CA -0.107 53.888 54.000 -0.010 0.000 0.963 53 D CB -0.138 40.635 40.800 -0.045 0.000 1.431 53 D HN 0.403 nan 8.370 nan 0.000 0.583 54 A N 0.201 123.015 122.820 -0.009 0.000 1.940 54 A HA 0.131 4.451 4.320 -0.000 0.000 0.219 54 A C 2.136 179.707 177.584 -0.022 0.000 1.176 54 A CA 3.321 55.351 52.037 -0.012 0.000 0.631 54 A CB -1.287 17.701 19.000 -0.020 0.000 0.814 54 A HN 0.710 nan 8.150 nan 0.000 0.446 55 A N -1.534 121.265 122.820 -0.035 0.000 1.832 55 A HA 0.419 4.739 4.320 -0.000 0.000 0.214 55 A C 1.613 179.179 177.584 -0.031 0.000 1.200 55 A CA 2.167 54.181 52.037 -0.038 0.000 0.610 55 A CB -0.894 18.075 19.000 -0.051 0.000 0.842 55 A HN 1.984 nan 8.150 nan 0.000 0.444 56 G N -2.108 106.673 108.800 -0.031 0.000 2.302 56 G HA2 0.380 4.340 3.960 -0.000 0.000 0.264 56 G HA3 0.380 4.340 3.960 -0.000 0.000 0.264 56 G C -0.219 174.662 174.900 -0.031 0.000 1.335 56 G CA 0.107 45.191 45.100 -0.027 0.000 0.982 56 G HN 1.388 nan 8.290 nan 0.000 0.473 57 S N -0.006 115.678 115.700 -0.027 0.000 2.448 57 S HA 0.719 5.188 4.470 -0.000 0.000 0.279 57 S C 0.121 174.706 174.600 -0.025 0.000 1.195 57 S CA -0.184 58.001 58.200 -0.025 0.000 1.051 57 S CB 0.756 63.947 63.200 -0.015 0.000 0.948 57 S HN 0.742 nan 8.310 nan 0.000 0.493 58 R N 1.730 122.211 120.500 -0.033 0.000 2.686 58 R HA 0.686 5.026 4.340 -0.000 0.000 0.283 58 R C -0.885 175.395 176.300 -0.033 0.000 0.978 58 R CA -0.804 55.276 56.100 -0.033 0.000 0.897 58 R CB 2.236 32.509 30.300 -0.045 0.000 1.192 58 R HN 0.765 nan 8.270 nan 0.000 0.457 59 A N 2.375 125.179 122.820 -0.026 0.000 2.289 59 A HA 0.622 4.941 4.320 -0.000 0.000 0.298 59 A C -0.088 177.475 177.584 -0.035 0.000 1.208 59 A CA -0.507 51.513 52.037 -0.028 0.000 0.845 59 A CB 0.610 19.599 19.000 -0.017 0.000 1.125 59 A HN 0.510 nan 8.150 nan 0.000 0.517 60 V N 0.584 120.472 119.914 -0.044 0.000 3.049 60 V HA 0.516 4.636 4.120 -0.000 0.000 0.309 60 V C -0.674 175.392 176.094 -0.048 0.000 1.148 60 V CA -1.422 60.850 62.300 -0.046 0.000 0.990 60 V CB 1.984 33.772 31.823 -0.058 0.000 1.039 60 V HN 0.804 nan 8.190 nan 0.000 0.430 61 N N 1.896 120.571 118.700 -0.041 0.000 2.430 61 N HA 0.381 5.121 4.740 -0.000 0.000 0.265 61 N C 0.916 176.404 175.510 -0.037 0.000 1.100 61 N CA 0.215 53.242 53.050 -0.038 0.000 0.961 61 N CB 2.129 40.600 38.487 -0.027 0.000 1.075 61 N HN 1.024 nan 8.380 nan 0.000 0.478 62 A N 1.377 124.176 122.820 -0.034 0.000 2.168 62 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 62 A C 2.106 179.682 177.584 -0.013 0.000 1.152 62 A CA 0.456 52.474 52.037 -0.032 0.000 0.716 62 A CB -0.508 18.479 19.000 -0.022 0.000 0.794 62 A HN 0.905 nan 8.150 nan 0.000 0.465 63 C N -2.481 116.817 119.300 -0.004 0.000 2.563 63 C HA 0.396 4.856 4.460 -0.000 0.000 0.268 63 C C 1.976 176.970 174.990 0.007 0.000 1.365 63 C CA 0.205 59.230 59.018 0.011 0.000 1.754 63 C CB -1.422 26.331 27.740 0.021 0.000 1.932 63 C HN 0.416 nan 8.230 nan 0.000 0.536 64 L N -0.076 121.143 121.223 -0.007 0.000 2.477 64 L HA 0.291 4.631 4.340 -0.000 0.000 0.220 64 L C 1.249 178.107 176.870 -0.019 0.000 1.106 64 L CA 0.242 55.074 54.840 -0.013 0.000 0.851 64 L CB -0.187 41.862 42.059 -0.017 0.000 0.994 64 L HN 0.323 nan 8.230 nan 0.000 0.462 65 M N 1.371 120.953 119.600 -0.029 0.000 2.144 65 M HA 0.339 4.819 4.480 -0.000 0.000 0.356 65 M C -0.332 175.938 176.300 -0.049 0.000 1.217 65 M CA -0.096 55.173 55.300 -0.051 0.000 1.087 65 M CB 0.905 33.452 32.600 -0.087 0.000 1.609 65 M HN -0.084 nan 8.290 nan 0.000 0.467 66 M N 4.844 124.421 119.600 -0.038 0.000 2.274 66 M HA 0.198 4.677 4.480 -0.000 0.000 0.344 66 M C 0.728 176.905 176.300 -0.205 0.000 1.161 66 M CA -0.204 55.068 55.300 -0.046 0.000 1.126 66 M CB 0.780 33.452 32.600 0.121 0.000 1.522 66 M HN 0.848 nan 8.290 nan 0.000 0.461 67 L N 2.292 123.376 121.223 -0.230 0.000 2.042 67 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 67 L C -0.581 176.046 176.870 -0.404 0.000 1.076 67 L CA 1.686 56.315 54.840 -0.352 0.000 0.749 67 L CB -1.370 40.492 42.059 -0.328 0.000 0.893 67 L HN 0.574 nan 8.230 nan 0.000 0.432 68 P HA -0.112 nan 4.420 nan 0.000 0.251 68 P C 0.914 177.817 177.300 -0.663 0.000 1.251 68 P CA 0.917 63.612 63.100 -0.676 0.000 0.763 68 P CB 0.063 31.140 31.700 -1.038 0.000 1.067 69 Q N -0.682 118.836 119.800 -0.471 0.000 2.373 69 Q HA 0.112 4.451 4.340 -0.000 0.000 0.210 69 Q C 1.703 177.606 176.000 -0.160 0.000 0.913 69 Q CA 0.575 56.236 55.803 -0.237 0.000 0.911 69 Q CB 0.020 28.638 28.738 -0.199 0.000 1.040 69 Q HN 0.400 nan 8.270 nan 0.000 0.521 70 I N -2.344 118.073 120.570 -0.255 0.000 3.812 70 I HA 0.339 4.509 4.170 -0.000 0.000 0.320 70 I C 0.515 176.551 176.117 -0.135 0.000 1.276 70 I CA -0.531 60.605 61.300 -0.272 0.000 1.164 70 I CB 0.038 37.728 38.000 -0.516 0.000 1.009 70 I HN -0.231 nan 8.210 nan 0.000 0.431 71 A N 2.017 124.808 122.820 -0.049 0.000 2.537 71 A HA 0.396 4.716 4.320 -0.000 0.000 0.260 71 A C 1.541 179.204 177.584 0.132 0.000 1.082 71 A CA 0.646 52.707 52.037 0.040 0.000 0.765 71 A CB -0.985 17.957 19.000 -0.096 0.000 1.019 71 A HN 1.173 nan 8.150 nan 0.000 0.507 72 G N 2.092 111.005 108.800 0.189 0.000 2.147 72 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 72 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 72 G C 0.255 175.302 174.900 0.245 0.000 1.005 72 G CA 0.700 45.957 45.100 0.262 0.000 0.713 72 G HN 0.763 nan 8.290 nan 0.000 0.515 73 K N -0.538 119.929 120.400 0.111 0.000 2.416 73 K HA 0.864 5.184 4.320 -0.000 0.000 0.244 73 K C 0.038 176.517 176.600 -0.201 0.000 1.044 73 K CA -0.186 56.088 56.287 -0.021 0.000 0.972 73 K CB 1.458 33.901 32.500 -0.095 0.000 1.286 73 K HN 0.846 nan 8.250 nan 0.000 0.500 74 A N 1.464 124.158 122.820 -0.210 0.000 2.466 74 A HA 0.387 4.707 4.320 -0.000 0.000 0.291 74 A C -0.974 176.514 177.584 -0.160 0.000 1.234 74 A CA -0.590 51.274 52.037 -0.288 0.000 0.752 74 A CB 0.263 19.105 19.000 -0.264 0.000 1.153 74 A HN 0.468 nan 8.150 nan 0.000 0.458 75 L N 1.623 122.766 121.223 -0.132 0.000 2.421 75 L HA 0.875 5.215 4.340 -0.000 0.000 0.263 75 L C 0.039 176.891 176.870 -0.031 0.000 1.122 75 L CA -0.076 54.708 54.840 -0.094 0.000 0.804 75 L CB 1.087 43.066 42.059 -0.132 0.000 1.150 75 L HN 0.660 nan 8.230 nan 0.000 0.457 76 R N 0.992 121.484 120.500 -0.014 0.000 2.518 76 R HA 0.489 4.829 4.340 -0.000 0.000 0.287 76 R C -0.953 175.363 176.300 0.027 0.000 1.135 76 R CA 0.051 56.167 56.100 0.027 0.000 0.967 76 R CB 1.258 31.580 30.300 0.036 0.000 1.212 76 R HN 0.923 nan 8.270 nan 0.000 0.422 77 T N 0.453 115.034 114.554 0.045 0.000 2.884 77 T HA 0.260 4.610 4.350 -0.000 0.000 0.277 77 T C 1.255 175.980 174.700 0.041 0.000 0.976 77 T CA -0.672 61.449 62.100 0.035 0.000 0.956 77 T CB 0.729 69.623 68.868 0.043 0.000 1.113 77 T HN 0.422 nan 8.240 nan 0.000 0.554 78 I N 1.613 122.197 120.570 0.024 0.000 2.194 78 I HA -0.198 3.972 4.170 -0.000 0.000 0.246 78 I C 2.465 178.608 176.117 0.043 0.000 1.093 78 I CA 1.796 63.112 61.300 0.027 0.000 1.355 78 I CB -0.756 37.245 38.000 0.002 0.000 1.046 78 I HN 0.812 nan 8.210 nan 0.000 0.413 79 E N -0.046 120.176 120.200 0.036 0.000 2.267 79 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 79 E C 1.847 178.482 176.600 0.058 0.000 0.998 79 E CA 1.273 57.696 56.400 0.038 0.000 0.830 79 E CB -0.901 28.817 29.700 0.029 0.000 0.751 79 E HN 0.627 nan 8.360 nan 0.000 0.491 80 G N 0.566 109.415 108.800 0.081 0.000 3.393 80 G HA2 0.184 4.144 3.960 -0.000 0.000 0.255 80 G HA3 0.184 4.144 3.960 -0.000 0.000 0.255 80 G C 1.252 176.268 174.900 0.192 0.000 1.097 80 G CA -0.362 44.808 45.100 0.116 0.000 0.780 80 G HN 0.031 nan 8.290 nan 0.000 0.540 81 I N 1.646 122.331 120.570 0.191 0.000 2.333 81 I HA 0.103 4.273 4.170 -0.000 0.000 0.246 81 I C 2.054 178.466 176.117 0.492 0.000 1.106 81 I CA 0.226 61.703 61.300 0.295 0.000 1.411 81 I CB -1.083 37.028 38.000 0.183 0.000 1.082 81 I HN 0.157 nan 8.210 nan 0.000 0.420 82 A N 1.195 124.184 122.820 0.282 0.000 2.406 82 A HA 0.493 4.813 4.320 -0.000 0.000 0.243 82 A C 0.666 178.161 177.584 -0.149 0.000 1.082 82 A CA 0.147 52.276 52.037 0.154 0.000 0.786 82 A CB -0.024 18.989 19.000 0.023 0.000 1.029 82 A HN 0.339 nan 8.150 nan 0.000 0.495 83 A N 2.414 124.759 122.820 -0.792 0.000 2.483 83 A HA 0.452 4.772 4.320 -0.000 0.000 0.238 83 A C -1.186 176.004 177.584 -0.658 0.000 1.070 83 A CA -0.663 50.439 52.037 -1.558 0.000 0.770 83 A CB -0.500 17.459 19.000 -1.736 0.000 1.008 83 A HN 0.618 nan 8.150 nan 0.000 0.497 84 P HA -0.211 nan 4.420 nan 0.000 0.216 84 P C 0.864 178.046 177.300 -0.196 0.000 1.153 84 P CA 1.761 64.729 63.100 -0.221 0.000 0.858 84 P CB -0.025 31.596 31.700 -0.132 0.000 0.789 85 D N -2.077 118.180 120.400 -0.240 0.000 2.310 85 D HA -0.064 4.576 4.640 -0.000 0.000 0.212 85 D C 1.448 177.651 176.300 -0.163 0.000 0.965 85 D CA 1.409 55.305 54.000 -0.174 0.000 0.879 85 D CB -0.556 40.144 40.800 -0.166 0.000 0.921 85 D HN 0.316 nan 8.370 nan 0.000 0.510 86 G N 1.079 109.754 108.800 -0.209 0.000 2.211 86 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.201 86 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.201 86 G C 0.300 175.104 174.900 -0.159 0.000 0.997 86 G CA -0.002 45.006 45.100 -0.154 0.000 0.652 86 G HN 0.537 nan 8.290 nan 0.000 0.500 87 R N 0.776 121.138 120.500 -0.229 0.000 2.590 87 R HA 0.527 4.866 4.340 -0.000 0.000 0.274 87 R C 0.592 176.792 176.300 -0.166 0.000 1.061 87 R CA -0.401 55.585 56.100 -0.190 0.000 1.081 87 R CB 0.125 30.291 30.300 -0.223 0.000 0.984 87 R HN 0.251 nan 8.270 nan 0.000 0.448 88 L N 3.425 124.626 121.223 -0.038 0.000 2.417 88 L HA 0.133 4.472 4.340 -0.000 0.000 0.268 88 L C 0.876 177.870 176.870 0.206 0.000 1.158 88 L CA -0.482 54.397 54.840 0.064 0.000 0.819 88 L CB 0.515 42.610 42.059 0.060 0.000 1.112 88 L HN 0.600 nan 8.230 nan 0.000 0.458 89 H N 4.206 123.411 119.070 0.224 0.000 2.928 89 H HA 0.037 4.593 4.556 -0.000 0.000 0.338 89 H C -1.816 173.553 175.328 0.067 0.000 1.047 89 H CA -1.735 54.473 56.048 0.265 0.000 1.435 89 H CB 1.425 31.291 29.762 0.174 0.000 1.428 89 H HN 0.310 nan 8.280 nan 0.000 0.590 90 P HA -0.222 nan 4.420 nan 0.000 0.218 90 P C 1.734 179.095 177.300 0.102 0.000 1.150 90 P CA 1.047 64.247 63.100 0.167 0.000 0.841 90 P CB 0.281 32.013 31.700 0.053 0.000 0.784 91 V N -0.594 119.341 119.914 0.036 0.000 2.261 91 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 91 V C 2.520 178.572 176.094 -0.070 0.000 1.047 91 V CA 1.988 64.175 62.300 -0.188 0.000 1.015 91 V CB -1.210 30.268 31.823 -0.574 0.000 0.642 91 V HN 0.177 nan 8.190 nan 0.000 0.446 92 Q N -1.043 118.747 119.800 -0.017 0.000 2.084 92 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 92 Q C 2.464 178.472 176.000 0.014 0.000 0.978 92 Q CA 1.573 57.385 55.803 0.015 0.000 0.844 92 Q CB -0.222 28.551 28.738 0.059 0.000 0.898 92 Q HN 0.555 nan 8.270 nan 0.000 0.426 93 Q N 0.059 119.878 119.800 0.032 0.000 1.993 93 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 93 Q C 2.228 178.222 176.000 -0.010 0.000 0.984 93 Q CA 1.625 57.434 55.803 0.010 0.000 0.837 93 Q CB -0.503 28.252 28.738 0.027 0.000 0.902 93 Q HN 0.413 nan 8.270 nan 0.000 0.423 94 A N 0.818 123.652 122.820 0.024 0.000 1.948 94 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 94 A C 2.081 179.704 177.584 0.064 0.000 1.177 94 A CA 1.758 53.841 52.037 0.077 0.000 0.636 94 A CB -0.443 18.609 19.000 0.087 0.000 0.815 94 A HN 0.297 nan 8.150 nan 0.000 0.449 95 M N -0.942 118.660 119.600 0.002 0.000 2.200 95 M HA 0.006 4.485 4.480 -0.000 0.000 0.265 95 M C 2.164 178.433 176.300 -0.051 0.000 1.066 95 M CA 1.169 56.456 55.300 -0.021 0.000 1.127 95 M CB -0.952 31.630 32.600 -0.031 0.000 1.379 95 M HN 0.440 nan 8.290 nan 0.000 0.420 96 I N 0.450 120.981 120.570 -0.065 0.000 2.252 96 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 96 I C 1.883 177.858 176.117 -0.236 0.000 1.102 96 I CA 1.134 62.375 61.300 -0.098 0.000 1.385 96 I CB -0.534 37.428 38.000 -0.065 0.000 1.064 96 I HN 0.245 nan 8.210 nan 0.000 0.414 97 D N -0.186 120.054 120.400 -0.267 0.000 2.144 97 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 97 D C 1.506 177.372 176.300 -0.724 0.000 0.978 97 D CA 1.364 55.081 54.000 -0.471 0.000 0.833 97 D CB -0.361 40.165 40.800 -0.456 0.000 0.961 97 D HN 0.454 nan 8.370 nan 0.000 0.470 98 H N 0.612 119.514 119.070 -0.280 0.000 2.524 98 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 98 H C -0.073 175.166 175.328 -0.148 0.000 1.074 98 H CA -0.208 55.711 56.048 -0.215 0.000 1.115 98 H CB -0.359 29.335 29.762 -0.112 0.000 1.522 98 H HN 0.278 nan 8.280 nan 0.000 0.543 99 H N 0.113 119.186 119.070 0.006 0.000 2.315 99 H HA -0.137 4.419 4.556 -0.000 0.000 0.324 99 H C 1.295 176.607 175.328 -0.027 0.000 0.996 99 H CA 0.828 56.867 56.048 -0.015 0.000 1.090 99 H CB -1.646 28.106 29.762 -0.018 0.000 1.580 99 H HN 0.590 nan 8.280 nan 0.000 0.374 100 G N 0.012 108.824 108.800 0.020 0.000 3.383 100 G HA2 0.226 4.186 3.960 -0.000 0.000 0.251 100 G HA3 0.226 4.186 3.960 -0.000 0.000 0.251 100 G C 0.287 175.139 174.900 -0.080 0.000 1.203 100 G CA 0.425 45.489 45.100 -0.059 0.000 0.852 100 G HN 0.367 nan 8.290 nan 0.000 0.531 101 S N -1.190 114.500 115.700 -0.017 0.000 2.547 101 S HA 0.536 5.006 4.470 -0.000 0.000 0.281 101 S C 0.232 174.836 174.600 0.006 0.000 1.118 101 S CA -0.604 57.591 58.200 -0.008 0.000 0.947 101 S CB 2.042 65.251 63.200 0.014 0.000 1.053 101 S HN 0.335 nan 8.310 nan 0.000 0.482 102 Q N 1.095 120.895 119.800 -0.001 0.000 2.380 102 Q HA 0.113 4.453 4.340 -0.000 0.000 0.181 102 Q C 1.940 177.951 176.000 0.020 0.000 0.657 102 Q CA 0.656 56.460 55.803 0.001 0.000 0.819 102 Q CB -0.211 28.515 28.738 -0.020 0.000 1.184 102 Q HN 0.903 nan 8.270 nan 0.000 0.535 103 C N -0.623 118.697 119.300 0.034 0.000 2.563 103 C HA 0.518 4.977 4.460 -0.000 0.000 0.268 103 C C 1.717 176.767 174.990 0.100 0.000 1.365 103 C CA 0.669 59.722 59.018 0.059 0.000 1.754 103 C CB -0.442 27.335 27.740 0.061 0.000 1.932 103 C HN 0.840 nan 8.230 nan 0.000 0.536 104 G N 0.308 109.169 108.800 0.102 0.000 2.383 104 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.229 104 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.229 104 G C 0.610 175.599 174.900 0.148 0.000 1.089 104 G CA 0.574 45.739 45.100 0.108 0.000 0.640 104 G HN 0.585 nan 8.290 nan 0.000 0.510 105 F N 2.148 122.126 119.950 0.047 0.000 2.449 105 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 105 F C 2.658 178.503 175.800 0.075 0.000 1.092 105 F CA 2.402 60.433 58.000 0.051 0.000 1.446 105 F CB -0.045 38.978 39.000 0.039 0.000 1.084 105 F HN 0.672 nan 8.300 nan 0.000 0.567 106 C N -2.970 116.444 119.300 0.190 0.000 2.912 106 C HA 0.209 4.669 4.460 -0.000 0.000 0.274 106 C C 2.366 177.506 174.990 0.250 0.000 1.248 106 C CA 0.476 59.613 59.018 0.198 0.000 1.694 106 C CB -1.194 26.761 27.740 0.360 0.000 2.024 106 C HN 0.285 nan 8.230 nan 0.000 0.605 107 T N 3.039 117.702 114.554 0.181 0.000 2.788 107 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 107 T C -0.495 174.274 174.700 0.114 0.000 1.044 107 T CA 2.221 64.426 62.100 0.174 0.000 1.139 107 T CB -1.119 67.798 68.868 0.083 0.000 0.867 107 T HN 0.467 nan 8.240 nan 0.000 0.454 108 P HA -0.030 nan 4.420 nan 0.000 0.215 108 P C 1.831 179.123 177.300 -0.014 0.000 1.157 108 P CA 1.113 64.203 63.100 -0.017 0.000 0.863 108 P CB -0.509 31.139 31.700 -0.086 0.000 0.787 109 G N -1.480 107.288 108.800 -0.053 0.000 2.442 109 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 109 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 109 G C 1.290 176.109 174.900 -0.134 0.000 1.141 109 G CA 0.533 45.560 45.100 -0.123 0.000 0.763 109 G HN 0.197 nan 8.290 nan 0.000 0.554 110 F N 0.345 120.294 119.950 -0.000 0.000 2.187 110 F HA 0.116 4.643 4.527 -0.000 0.000 0.295 110 F C 2.639 178.429 175.800 -0.016 0.000 1.091 110 F CA 0.280 58.286 58.000 0.011 0.000 1.308 110 F CB 0.010 39.024 39.000 0.024 0.000 1.030 110 F HN -0.011 nan 8.300 nan 0.000 0.487 111 I N -0.034 120.627 120.570 0.152 0.000 2.163 111 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 111 I C 2.105 178.218 176.117 -0.007 0.000 1.085 111 I CA 1.432 62.754 61.300 0.036 0.000 1.347 111 I CB -1.228 36.782 38.000 0.017 0.000 1.044 111 I HN -0.047 nan 8.210 nan 0.000 0.408 112 V N -0.566 119.351 119.914 0.004 0.000 3.510 112 V HA -0.045 4.075 4.120 -0.000 0.000 0.270 112 V C 2.337 178.427 176.094 -0.006 0.000 1.201 112 V CA 0.947 63.243 62.300 -0.006 0.000 1.166 112 V CB -0.266 31.552 31.823 -0.009 0.000 0.825 112 V HN 0.307 nan 8.190 nan 0.000 0.484 113 S N -0.093 115.611 115.700 0.007 0.000 2.412 113 S HA 0.085 4.555 4.470 -0.000 0.000 0.223 113 S C 1.914 176.551 174.600 0.062 0.000 1.048 113 S CA 0.757 58.969 58.200 0.020 0.000 0.954 113 S CB -0.062 63.138 63.200 0.000 0.000 0.840 113 S HN 0.488 nan 8.310 nan 0.000 0.503 114 M N 1.093 120.740 119.600 0.078 0.000 2.229 114 M HA 0.016 4.495 4.480 -0.000 0.000 0.264 114 M C 2.285 178.609 176.300 0.041 0.000 1.063 114 M CA 1.227 56.579 55.300 0.086 0.000 1.114 114 M CB -0.382 32.244 32.600 0.044 0.000 1.387 114 M HN 0.410 nan 8.290 nan 0.000 0.420 115 A N 0.660 123.445 122.820 -0.057 0.000 1.877 115 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 115 A C 2.402 180.036 177.584 0.084 0.000 1.186 115 A CA 1.932 53.917 52.037 -0.085 0.000 0.620 115 A CB -1.010 17.918 19.000 -0.120 0.000 0.822 115 A HN 0.469 nan 8.150 nan 0.000 0.443 116 A N -0.214 122.637 122.820 0.052 0.000 1.940 116 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 116 A C 2.476 180.099 177.584 0.064 0.000 1.176 116 A CA 2.203 54.269 52.037 0.048 0.000 0.631 116 A CB -0.952 18.059 19.000 0.019 0.000 0.814 116 A HN 1.073 nan 8.150 nan 0.000 0.446 117 A N -1.596 121.277 122.820 0.088 0.000 1.930 117 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 117 A C 2.132 179.793 177.584 0.128 0.000 1.175 117 A CA 1.601 53.699 52.037 0.101 0.000 0.627 117 A CB -0.872 18.221 19.000 0.154 0.000 0.815 117 A HN 0.736 nan 8.150 nan 0.000 0.443 118 H N -0.184 118.934 119.070 0.080 0.000 2.357 118 H HA -0.147 4.409 4.556 -0.000 0.000 0.301 118 H C 1.883 177.247 175.328 0.059 0.000 1.082 118 H CA 1.917 58.024 56.048 0.097 0.000 1.342 118 H CB -0.139 29.706 29.762 0.138 0.000 1.389 118 H HN 0.506 nan 8.280 nan 0.000 0.511 119 D N 0.886 121.380 120.400 0.157 0.000 2.095 119 D HA -0.165 4.475 4.640 -0.000 0.000 0.192 119 D C 2.058 178.344 176.300 -0.023 0.000 0.990 119 D CA 1.130 55.161 54.000 0.052 0.000 0.836 119 D CB -0.320 40.506 40.800 0.044 0.000 0.979 119 D HN 0.250 nan 8.370 nan 0.000 0.447 120 R N 0.143 120.635 120.500 -0.013 0.000 2.377 120 R HA -0.085 4.255 4.340 -0.000 0.000 0.207 120 R C -0.147 176.123 176.300 -0.051 0.000 1.075 120 R CA 0.591 56.672 56.100 -0.032 0.000 1.035 120 R CB -0.351 29.935 30.300 -0.025 0.000 0.857 120 R HN 0.256 nan 8.270 nan 0.000 0.475 121 D N 0.596 120.954 120.400 -0.071 0.000 3.278 121 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 121 D C -1.022 175.234 176.300 -0.074 0.000 1.149 121 D CA 0.949 54.892 54.000 -0.094 0.000 0.957 121 D CB -0.348 40.390 40.800 -0.103 0.000 0.913 121 D HN 0.109 nan 8.370 nan 0.000 0.409 122 R N 1.464 121.927 120.500 -0.062 0.000 2.621 122 R HA 0.511 4.851 4.340 -0.000 0.000 0.292 122 R C 0.780 176.941 176.300 -0.232 0.000 0.969 122 R CA -0.663 55.370 56.100 -0.111 0.000 0.887 122 R CB 1.141 31.394 30.300 -0.079 0.000 1.180 122 R HN 0.098 nan 8.270 nan 0.000 0.450 123 K N 1.164 121.330 120.400 -0.391 0.000 2.438 123 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 123 K C -0.551 175.453 176.600 -0.995 0.000 1.081 123 K CA 0.029 55.832 56.287 -0.807 0.000 1.053 123 K CB 0.860 33.151 32.500 -0.348 0.000 0.908 123 K HN 0.595 nan 8.250 nan 0.000 0.556 124 D N 0.817 120.884 120.400 -0.555 0.000 2.713 124 D HA -0.034 4.606 4.640 -0.000 0.000 0.229 124 D C 0.473 176.623 176.300 -0.251 0.000 1.136 124 D CA -0.298 53.503 54.000 -0.333 0.000 1.010 124 D CB -0.392 40.309 40.800 -0.165 0.000 1.084 124 D HN 0.164 nan 8.370 nan 0.000 0.495 125 Y N 0.587 120.897 120.300 0.017 0.000 2.207 125 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 125 Y C 2.094 178.012 175.900 0.029 0.000 1.156 125 Y CA 0.915 59.035 58.100 0.034 0.000 1.182 125 Y CB -0.287 38.198 38.460 0.042 0.000 0.979 125 Y HN 0.169 nan 8.280 nan 0.000 0.521 126 D N 0.486 120.968 120.400 0.136 0.000 2.157 126 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 126 D C 1.299 177.621 176.300 0.037 0.000 1.004 126 D CA 2.009 56.047 54.000 0.065 0.000 0.854 126 D CB -0.194 40.624 40.800 0.030 0.000 0.936 126 D HN 0.485 nan 8.370 nan 0.000 0.446 127 D N -0.285 120.127 120.400 0.020 0.000 2.216 127 D HA -0.037 4.602 4.640 -0.000 0.000 0.208 127 D C 2.262 178.577 176.300 0.026 0.000 0.960 127 D CA -0.034 53.975 54.000 0.015 0.000 0.861 127 D CB -0.220 40.579 40.800 -0.002 0.000 0.985 127 D HN 0.068 nan 8.370 nan 0.000 0.493 128 L N 0.865 122.108 121.223 0.033 0.000 1.955 128 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 128 L C 2.282 179.193 176.870 0.069 0.000 1.072 128 L CA 1.491 56.361 54.840 0.051 0.000 0.755 128 L CB -1.033 41.072 42.059 0.077 0.000 0.888 128 L HN 0.056 nan 8.230 nan 0.000 0.432 129 L N -1.077 120.220 121.223 0.124 0.000 2.610 129 L HA 0.006 4.346 4.340 -0.000 0.000 0.232 129 L C 2.395 179.303 176.870 0.062 0.000 1.149 129 L CA 0.368 55.293 54.840 0.142 0.000 0.872 129 L CB -0.761 41.496 42.059 0.330 0.000 0.992 129 L HN 0.231 nan 8.230 nan 0.000 0.447 130 A N 0.972 123.809 122.820 0.029 0.000 1.948 130 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 130 A C 2.381 179.953 177.584 -0.019 0.000 1.177 130 A CA 1.917 53.951 52.037 -0.004 0.000 0.636 130 A CB -0.962 18.043 19.000 0.008 0.000 0.815 130 A HN 0.445 nan 8.150 nan 0.000 0.449 131 G N 1.002 109.780 108.800 -0.036 0.000 2.524 131 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.215 131 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.215 131 G C 0.621 175.459 174.900 -0.103 0.000 1.239 131 G CA 0.570 45.637 45.100 -0.055 0.000 0.798 131 G HN 0.802 nan 8.290 nan 0.000 0.557 132 N N 1.400 119.961 118.700 -0.232 0.000 2.423 132 N HA 0.350 5.089 4.740 -0.000 0.000 0.275 132 N C -0.390 174.925 175.510 -0.326 0.000 1.283 132 N CA -0.133 52.669 53.050 -0.413 0.000 0.932 132 N CB 0.522 38.526 38.487 -0.806 0.000 1.185 132 N HN 0.373 nan 8.380 nan 0.000 0.483 133 L N -0.336 120.881 121.223 -0.009 0.000 2.344 133 L HA 0.751 5.091 4.340 -0.000 0.000 0.272 133 L C -0.226 176.899 176.870 0.426 0.000 1.035 133 L CA -1.231 53.789 54.840 0.300 0.000 0.807 133 L CB 0.964 43.160 42.059 0.228 0.000 1.237 133 L HN 0.589 nan 8.230 nan 0.000 0.442 134 C N 1.453 121.088 119.300 0.558 0.000 2.498 134 C HA 0.618 5.078 4.460 -0.000 0.000 0.316 134 C C 1.458 176.454 174.990 0.009 0.000 1.209 134 C CA -0.480 58.663 59.018 0.208 0.000 1.518 134 C CB 1.688 29.425 27.740 -0.006 0.000 2.147 134 C HN 1.014 nan 8.230 nan 0.000 0.483 135 R N 2.164 122.680 120.500 0.026 0.000 2.127 135 R HA 0.140 4.480 4.340 -0.000 0.000 0.217 135 R C 1.102 177.367 176.300 -0.058 0.000 1.074 135 R CA 1.676 57.779 56.100 0.005 0.000 0.991 135 R CB -0.140 30.178 30.300 0.030 0.000 0.895 135 R HN 0.907 nan 8.270 nan 0.000 0.450 136 C N -2.155 117.089 119.300 -0.093 0.000 3.074 136 C HA 0.558 5.018 4.460 -0.000 0.000 0.224 136 C C 0.737 175.654 174.990 -0.121 0.000 1.988 136 C CA -0.103 58.864 59.018 -0.085 0.000 1.470 136 C CB -0.177 27.540 27.740 -0.039 0.000 2.762 136 C HN 0.428 nan 8.230 nan 0.000 0.502 137 T N -2.695 111.735 114.554 -0.207 0.000 3.123 137 T HA 0.410 4.760 4.350 -0.000 0.000 0.259 137 T C 1.566 176.154 174.700 -0.186 0.000 0.871 137 T CA 1.413 63.400 62.100 -0.189 0.000 0.857 137 T CB -0.239 68.509 68.868 -0.200 0.000 1.267 137 T HN 1.925 nan 8.240 nan 0.000 0.556 138 G N 0.380 109.014 108.800 -0.276 0.000 2.195 138 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 138 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 138 G C 0.680 175.587 174.900 0.011 0.000 0.984 138 G CA 0.375 45.407 45.100 -0.114 0.000 0.633 138 G HN 0.872 nan 8.290 nan 0.000 0.525 139 Y N -2.428 117.851 120.300 -0.036 0.000 3.296 139 Y HA -0.350 4.200 4.550 -0.000 0.000 0.436 139 Y C 2.695 178.553 175.900 -0.069 0.000 1.303 139 Y CA 2.204 60.266 58.100 -0.063 0.000 2.243 139 Y CB -1.899 36.566 38.460 0.008 0.000 0.885 139 Y HN 1.234 nan 8.280 nan 0.000 0.475 140 A N 0.129 123.006 122.820 0.095 0.000 1.948 140 A HA -0.161 4.158 4.320 -0.000 0.000 0.220 140 A C -0.409 177.168 177.584 -0.010 0.000 1.177 140 A CA 2.320 54.381 52.037 0.041 0.000 0.636 140 A CB -1.487 17.536 19.000 0.038 0.000 0.815 140 A HN 0.492 nan 8.150 nan 0.000 0.449 141 P HA -0.002 nan 4.420 nan 0.000 0.220 141 P C 1.099 178.354 177.300 -0.076 0.000 1.152 141 P CA 0.608 63.692 63.100 -0.027 0.000 0.812 141 P CB -0.086 31.610 31.700 -0.006 0.000 0.792 142 I N -0.918 119.576 120.570 -0.127 0.000 2.439 142 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 142 I C 2.342 178.358 176.117 -0.168 0.000 1.139 142 I CA 1.051 62.238 61.300 -0.189 0.000 1.438 142 I CB -0.735 37.049 38.000 -0.361 0.000 1.085 142 I HN -0.072 nan 8.210 nan 0.000 0.427 143 L N 0.854 122.005 121.223 -0.121 0.000 2.044 143 L HA -0.139 4.200 4.340 -0.000 0.000 0.205 143 L C 2.680 179.418 176.870 -0.219 0.000 1.075 143 L CA 1.737 56.483 54.840 -0.156 0.000 0.747 143 L CB -0.573 41.461 42.059 -0.042 0.000 0.903 143 L HN 0.228 nan 8.230 nan 0.000 0.435 144 R N -0.192 120.192 120.500 -0.193 0.000 2.119 144 R HA -0.215 4.125 4.340 -0.000 0.000 0.246 144 R C 2.262 178.268 176.300 -0.490 0.000 1.146 144 R CA 1.711 57.621 56.100 -0.318 0.000 0.962 144 R CB -0.450 29.677 30.300 -0.288 0.000 0.863 144 R HN 0.519 nan 8.270 nan 0.000 0.442 145 A N 1.075 123.702 122.820 -0.322 0.000 1.855 145 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 145 A C 2.390 179.861 177.584 -0.188 0.000 1.191 145 A CA 1.596 53.529 52.037 -0.173 0.000 0.613 145 A CB -0.802 18.170 19.000 -0.046 0.000 0.829 145 A HN 0.404 nan 8.150 nan 0.000 0.442 146 A N -0.263 122.386 122.820 -0.286 0.000 1.978 146 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 146 A C 1.885 179.236 177.584 -0.388 0.000 1.170 146 A CA 1.845 53.635 52.037 -0.413 0.000 0.636 146 A CB -0.531 17.987 19.000 -0.804 0.000 0.810 146 A HN 0.686 nan 8.150 nan 0.000 0.448 147 E N -0.362 119.638 120.200 -0.334 0.000 2.028 147 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 147 E C 2.364 178.938 176.600 -0.044 0.000 0.984 147 E CA 0.900 57.224 56.400 -0.125 0.000 0.800 147 E CB -0.300 29.338 29.700 -0.105 0.000 0.758 147 E HN 0.598 nan 8.360 nan 0.000 0.448 148 A N 1.376 124.144 122.820 -0.086 0.000 1.972 148 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 148 A C 2.332 179.957 177.584 0.068 0.000 1.169 148 A CA 1.633 53.674 52.037 0.006 0.000 0.635 148 A CB -0.538 18.496 19.000 0.056 0.000 0.810 148 A HN 0.284 nan 8.150 nan 0.000 0.446 149 A N -0.406 122.453 122.820 0.065 0.000 2.014 149 A HA 0.310 4.630 4.320 -0.000 0.000 0.218 149 A C 2.332 180.064 177.584 0.247 0.000 1.163 149 A CA 1.485 53.599 52.037 0.128 0.000 0.652 149 A CB -0.710 18.337 19.000 0.078 0.000 0.808 149 A HN 0.995 nan 8.150 nan 0.000 0.449 150 A N -0.438 122.503 122.820 0.200 0.000 2.121 150 A HA 0.222 4.541 4.320 -0.000 0.000 0.218 150 A C 1.964 179.614 177.584 0.111 0.000 1.154 150 A CA 1.270 53.417 52.037 0.184 0.000 0.679 150 A CB -0.845 18.267 19.000 0.187 0.000 0.795 150 A HN 0.721 nan 8.150 nan 0.000 0.458 151 G N -0.663 108.202 108.800 0.108 0.000 3.210 151 G HA2 0.259 4.219 3.960 -0.000 0.000 0.220 151 G HA3 0.259 4.219 3.960 -0.000 0.000 0.220 151 G C 0.133 175.091 174.900 0.096 0.000 1.200 151 G CA -0.161 44.986 45.100 0.080 0.000 0.834 151 G HN 0.370 nan 8.290 nan 0.000 0.524 152 E N 1.002 121.296 120.200 0.156 0.000 2.199 152 E HA 0.287 4.636 4.350 -0.000 0.000 0.269 152 E C -2.471 174.235 176.600 0.177 0.000 0.899 152 E CA -1.979 54.525 56.400 0.174 0.000 0.772 152 E CB 2.331 32.158 29.700 0.211 0.000 1.155 152 E HN -0.025 nan 8.360 nan 0.000 0.408 153 P HA 0.057 nan 4.420 nan 0.000 0.264 153 P C -2.472 174.889 177.300 0.101 0.000 1.179 153 P CA -0.848 62.288 63.100 0.060 0.000 0.763 153 P CB -0.609 31.116 31.700 0.042 0.000 0.806 154 P HA 0.064 nan 4.420 nan 0.000 0.269 154 P C -0.335 176.868 177.300 -0.161 0.000 1.209 154 P CA 0.105 63.213 63.100 0.013 0.000 0.776 154 P CB 0.269 31.921 31.700 -0.081 0.000 0.876 155 A N 2.816 125.403 122.820 -0.388 0.000 2.476 155 A HA 0.060 4.380 4.320 -0.000 0.000 0.275 155 A C 1.249 178.363 177.584 -0.783 0.000 1.133 155 A CA -0.105 51.299 52.037 -1.054 0.000 0.797 155 A CB -0.369 17.669 19.000 -1.603 0.000 1.081 155 A HN 0.672 nan 8.150 nan 0.000 0.510 156 D N 2.151 122.211 120.400 -0.565 0.000 2.323 156 D HA -0.147 4.493 4.640 -0.000 0.000 0.209 156 D C 1.256 177.522 176.300 -0.056 0.000 0.973 156 D CA 1.057 54.947 54.000 -0.184 0.000 0.874 156 D CB -0.293 40.505 40.800 -0.004 0.000 0.930 156 D HN 0.868 nan 8.370 nan 0.000 0.521 157 W N 1.306 122.594 121.300 -0.020 0.000 2.476 157 W HA 0.221 4.881 4.660 -0.000 0.000 0.281 157 W C 1.889 178.411 176.519 0.006 0.000 1.230 157 W CA -0.077 57.264 57.345 -0.006 0.000 1.287 157 W CB -0.759 28.695 29.460 -0.011 0.000 1.108 157 W HN -0.201 nan 8.180 nan 0.000 0.567 158 L N 0.832 121.818 121.223 -0.396 0.000 2.093 158 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 158 L C 2.868 179.674 176.870 -0.106 0.000 1.085 158 L CA 1.521 56.240 54.840 -0.202 0.000 0.755 158 L CB -0.936 40.947 42.059 -0.293 0.000 0.904 158 L HN 0.080 nan 8.230 nan 0.000 0.435 159 Q N 0.379 120.095 119.800 -0.139 0.000 2.084 159 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 159 Q C 2.172 178.165 176.000 -0.012 0.000 0.978 159 Q CA 1.887 57.647 55.803 -0.071 0.000 0.844 159 Q CB -0.247 28.443 28.738 -0.080 0.000 0.898 159 Q HN 0.460 nan 8.270 nan 0.000 0.426 160 A N 0.103 122.933 122.820 0.018 0.000 2.216 160 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 160 A C 1.166 178.791 177.584 0.069 0.000 1.160 160 A CA 1.247 53.314 52.037 0.051 0.000 0.725 160 A CB -0.330 18.715 19.000 0.074 0.000 0.784 160 A HN 0.317 nan 8.150 nan 0.000 0.472 161 D N 0.352 120.785 120.400 0.055 0.000 2.310 161 D HA 0.000 4.640 4.640 -0.000 0.000 0.212 161 D C 2.091 178.439 176.300 0.080 0.000 0.965 161 D CA 1.078 55.112 54.000 0.056 0.000 0.879 161 D CB -0.222 40.582 40.800 0.007 0.000 0.921 161 D HN 0.455 nan 8.370 nan 0.000 0.510 162 A N 1.181 124.036 122.820 0.059 0.000 1.908 162 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 162 A C 1.827 179.470 177.584 0.098 0.000 1.181 162 A CA 1.478 53.552 52.037 0.061 0.000 0.627 162 A CB -0.536 18.482 19.000 0.030 0.000 0.818 162 A HN 0.206 nan 8.150 nan 0.000 0.445 163 A N -0.978 121.900 122.820 0.097 0.000 3.051 163 A HA 0.476 4.796 4.320 -0.000 0.000 0.257 163 A C -0.284 177.390 177.584 0.149 0.000 1.785 163 A CA -0.084 52.007 52.037 0.090 0.000 1.420 163 A CB -1.171 17.864 19.000 0.059 0.000 1.063 163 A HN 0.456 nan 8.150 nan 0.000 0.630 164 F N 0.305 120.257 119.950 0.005 0.000 2.507 164 F HA 0.455 4.982 4.527 -0.000 0.000 0.325 164 F C 1.270 177.071 175.800 0.002 0.000 1.116 164 F CA 0.421 58.425 58.000 0.007 0.000 0.930 164 F CB 1.856 40.865 39.000 0.015 0.000 1.146 164 F HN 0.347 nan 8.300 nan 0.000 0.447 165 T N 3.330 117.472 114.554 -0.687 0.000 8.413 165 T HA -0.253 4.097 4.350 -0.000 0.000 0.334 165 T C 0.448 175.045 174.700 -0.172 0.000 1.928 165 T CA 1.588 63.427 62.100 -0.434 0.000 2.815 165 T CB -1.453 67.253 68.868 -0.269 0.000 2.611 165 T HN 0.499 nan 8.240 nan 0.000 1.239 180 A N 0.531 123.413 122.820 0.103 0.000 2.330 180 A HA 0.446 4.765 4.320 -0.000 0.000 0.303 180 A C -1.078 176.534 177.584 0.047 0.000 1.150 180 A CA -0.618 51.488 52.037 0.114 0.000 0.921 180 A CB -0.633 18.489 19.000 0.203 0.000 1.462 180 A HN 0.074 nan 8.150 nan 0.000 0.388 181 F N 2.426 122.187 119.950 -0.315 0.000 2.623 181 F HA 0.393 4.920 4.527 -0.000 0.000 0.386 181 F C -0.551 175.010 175.800 -0.398 0.000 1.068 181 F CA 0.386 58.040 58.000 -0.575 0.000 1.265 181 F CB 0.274 38.370 39.000 -1.505 0.000 1.026 181 F HN 0.400 nan 8.300 nan 0.000 0.568 182 L N 8.732 129.362 121.223 -0.989 0.000 2.349 182 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 182 L C -2.304 173.776 176.870 -1.316 0.000 0.996 182 L CA -1.587 52.697 54.840 -0.927 0.000 0.825 182 L CB 1.613 43.333 42.059 -0.566 0.000 1.243 182 L HN 0.469 nan 8.230 nan 0.000 0.412 183 P HA 0.371 nan 4.420 nan 0.000 0.290 183 P C -0.488 176.650 177.300 -0.269 0.000 1.275 183 P CA -0.519 62.188 63.100 -0.656 0.000 0.841 183 P CB 2.154 33.609 31.700 -0.409 0.000 1.042 184 E N -0.062 120.058 120.200 -0.132 0.000 2.290 184 E HA 0.055 4.405 4.350 -0.000 0.000 0.199 184 E C 0.273 176.858 176.600 -0.025 0.000 0.912 184 E CA 0.592 56.957 56.400 -0.058 0.000 0.924 184 E CB 0.236 29.914 29.700 -0.037 0.000 0.901 184 E HN 0.573 nan 8.360 nan 0.000 0.487 185 T N -1.940 112.615 114.554 0.002 0.000 2.855 185 T HA 0.333 4.683 4.350 -0.000 0.000 0.281 185 T C 0.817 175.547 174.700 0.050 0.000 1.007 185 T CA -0.743 61.374 62.100 0.028 0.000 1.009 185 T CB 1.912 70.807 68.868 0.045 0.000 0.983 185 T HN -0.255 nan 8.240 nan 0.000 0.455 186 S N 1.545 117.280 115.700 0.057 0.000 2.400 186 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 186 S C 1.536 176.230 174.600 0.156 0.000 1.025 186 S CA 1.290 59.546 58.200 0.094 0.000 0.993 186 S CB -0.444 62.826 63.200 0.116 0.000 0.808 186 S HN 0.798 nan 8.310 nan 0.000 0.478 187 D N 2.064 122.546 120.400 0.137 0.000 2.088 187 D HA -0.068 4.572 4.640 -0.000 0.000 0.191 187 D C 2.133 178.539 176.300 0.176 0.000 0.992 187 D CA 1.504 55.594 54.000 0.150 0.000 0.831 187 D CB -0.665 40.200 40.800 0.109 0.000 0.973 187 D HN 0.389 nan 8.370 nan 0.000 0.447 188 A N 0.093 123.014 122.820 0.169 0.000 2.186 188 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 188 A C 2.065 179.844 177.584 0.326 0.000 1.159 188 A CA 0.852 53.021 52.037 0.220 0.000 0.680 188 A CB -0.473 18.661 19.000 0.223 0.000 0.787 188 A HN 0.250 nan 8.150 nan 0.000 0.467 189 L N -1.047 120.344 121.223 0.279 0.000 2.102 189 L HA 0.226 4.566 4.340 -0.000 0.000 0.202 189 L C 2.583 179.613 176.870 0.267 0.000 1.076 189 L CA 1.864 56.873 54.840 0.282 0.000 0.761 189 L CB -0.726 41.335 42.059 0.002 0.000 0.921 189 L HN 0.235 nan 8.230 nan 0.000 0.444 190 A N -0.425 122.580 122.820 0.309 0.000 1.933 190 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 190 A C 1.893 179.686 177.584 0.349 0.000 1.175 190 A CA 1.924 54.271 52.037 0.517 0.000 0.628 190 A CB -0.934 18.368 19.000 0.502 0.000 0.814 190 A HN 0.536 nan 8.150 nan 0.000 0.444 191 D N -1.399 119.156 120.400 0.257 0.000 2.103 191 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 191 D C 1.531 177.945 176.300 0.190 0.000 0.997 191 D CA 1.549 55.659 54.000 0.183 0.000 0.833 191 D CB -0.452 40.440 40.800 0.152 0.000 0.961 191 D HN 0.747 nan 8.370 nan 0.000 0.447 192 W N -0.334 120.964 121.300 -0.002 0.000 2.418 192 W HA -0.170 4.490 4.660 -0.000 0.000 0.292 192 W C 2.108 178.719 176.519 0.152 0.000 1.213 192 W CA 0.739 58.028 57.345 -0.094 0.000 1.283 192 W CB -0.364 28.724 29.460 -0.619 0.000 1.119 192 W HN -0.023 nan 8.180 nan 0.000 0.542 193 Y N -0.057 120.414 120.300 0.285 0.000 2.373 193 Y HA -0.081 4.469 4.550 -0.000 0.000 0.293 193 Y C 2.066 178.036 175.900 0.116 0.000 1.129 193 Y CA 1.228 59.455 58.100 0.212 0.000 1.226 193 Y CB -0.770 37.859 38.460 0.282 0.000 1.000 193 Y HN -0.049 nan 8.280 nan 0.000 0.549 194 L N -0.286 120.990 121.223 0.088 0.000 2.376 194 L HA 0.062 4.401 4.340 -0.000 0.000 0.219 194 L C 2.103 178.898 176.870 -0.125 0.000 1.133 194 L CA 1.646 56.463 54.840 -0.037 0.000 0.816 194 L CB -0.700 41.384 42.059 0.042 0.000 0.933 194 L HN 0.181 nan 8.230 nan 0.000 0.449 195 A N -2.411 120.321 122.820 -0.146 0.000 1.956 195 A HA 0.072 4.392 4.320 -0.000 0.000 0.212 195 A C 0.712 178.011 177.584 -0.474 0.000 1.188 195 A CA 0.231 52.100 52.037 -0.281 0.000 0.675 195 A CB -0.287 18.548 19.000 -0.275 0.000 0.845 195 A HN 0.486 nan 8.150 nan 0.000 0.455 196 H N -0.061 118.706 119.070 -0.506 0.000 2.690 196 H HA 0.218 4.774 4.556 -0.000 0.000 0.280 196 H C -2.029 173.079 175.328 -0.366 0.000 1.138 196 H CA -1.701 54.038 56.048 -0.515 0.000 1.241 196 H CB 1.191 30.375 29.762 -0.964 0.000 1.394 196 H HN 0.284 nan 8.280 nan 0.000 0.489 197 P HA -0.105 nan 4.420 nan 0.000 0.213 197 P C 0.877 178.139 177.300 -0.063 0.000 1.169 197 P CA 0.800 63.760 63.100 -0.233 0.000 0.885 197 P CB 0.459 32.057 31.700 -0.169 0.000 0.779 198 E N -0.010 120.188 120.200 -0.004 0.000 2.515 198 E HA 0.355 4.705 4.350 -0.000 0.000 0.315 198 E C -0.768 175.917 176.600 0.142 0.000 1.523 198 E CA -0.405 56.039 56.400 0.073 0.000 1.704 198 E CB -1.266 28.458 29.700 0.040 0.000 1.395 198 E HN 0.066 nan 8.360 nan 0.000 0.490 199 A N 1.430 124.398 122.820 0.247 0.000 2.287 199 A HA 0.375 4.695 4.320 -0.000 0.000 0.317 199 A C -0.008 177.763 177.584 0.313 0.000 1.220 199 A CA -0.771 51.455 52.037 0.314 0.000 0.835 199 A CB 0.822 20.054 19.000 0.387 0.000 1.180 199 A HN 0.279 nan 8.150 nan 0.000 0.500 200 T N 4.229 118.909 114.554 0.211 0.000 2.754 200 T HA 0.281 4.631 4.350 -0.000 0.000 0.282 200 T C 0.236 174.936 174.700 -0.000 0.000 0.923 200 T CA 0.373 62.548 62.100 0.125 0.000 1.164 200 T CB -0.624 68.311 68.868 0.111 0.000 0.873 200 T HN 0.427 nan 8.240 nan 0.000 0.537 201 L N 4.264 125.455 121.223 -0.054 0.000 2.331 201 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 201 L C -0.088 176.634 176.870 -0.248 0.000 1.106 201 L CA -0.610 54.114 54.840 -0.193 0.000 0.824 201 L CB 0.532 42.432 42.059 -0.264 0.000 1.142 201 L HN 0.529 nan 8.230 nan 0.000 0.443 202 I N 2.715 123.079 120.570 -0.343 0.000 2.420 202 I HA 0.345 4.515 4.170 -0.000 0.000 0.282 202 I C 0.600 176.595 176.117 -0.204 0.000 1.019 202 I CA 0.167 61.270 61.300 -0.327 0.000 1.130 202 I CB 1.613 39.318 38.000 -0.492 0.000 1.262 202 I HN 0.731 nan 8.210 nan 0.000 0.454 203 A N 4.704 127.438 122.820 -0.143 0.000 3.519 203 A HA 0.444 4.764 4.320 -0.000 0.000 0.188 203 A C 2.005 179.557 177.584 -0.054 0.000 1.894 203 A CA 0.863 52.846 52.037 -0.090 0.000 0.929 203 A CB -1.322 17.628 19.000 -0.083 0.000 1.222 203 A HN 0.679 nan 8.150 nan 0.000 0.426 204 G N -1.554 107.212 108.800 -0.055 0.000 2.448 204 G HA2 0.268 4.228 3.960 -0.000 0.000 0.219 204 G HA3 0.268 4.228 3.960 -0.000 0.000 0.219 204 G C 1.304 176.179 174.900 -0.042 0.000 1.127 204 G CA 1.124 46.198 45.100 -0.042 0.000 0.766 204 G HN 2.100 nan 8.290 nan 0.000 0.552 205 G N -0.712 108.043 108.800 -0.075 0.000 2.176 205 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 205 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 205 G C 0.989 175.828 174.900 -0.102 0.000 1.024 205 G CA 1.448 46.486 45.100 -0.103 0.000 0.755 205 G HN 1.305 nan 8.290 nan 0.000 0.507 206 T N -3.978 110.527 114.554 -0.081 0.000 3.086 206 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 206 T C 1.137 175.798 174.700 -0.066 0.000 1.074 206 T CA 1.049 63.119 62.100 -0.050 0.000 0.988 206 T CB 0.543 69.410 68.868 -0.001 0.000 0.988 206 T HN 0.167 nan 8.240 nan 0.000 0.530 207 D N 0.800 121.110 120.400 -0.150 0.000 2.626 207 D HA 0.151 4.791 4.640 -0.000 0.000 0.274 207 D C 2.097 178.046 176.300 -0.586 0.000 1.045 207 D CA 0.477 54.361 54.000 -0.194 0.000 0.925 207 D CB 0.609 41.334 40.800 -0.124 0.000 1.260 207 D HN 0.276 nan 8.370 nan 0.000 0.490 208 V N 1.891 121.341 119.914 -0.772 0.000 2.667 208 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 208 V C 2.434 178.191 176.094 -0.562 0.000 1.065 208 V CA 1.715 63.301 62.300 -1.189 0.000 1.083 208 V CB -0.664 30.671 31.823 -0.814 0.000 0.692 208 V HN 0.160 nan 8.190 nan 0.000 0.468 209 S N 0.080 115.612 115.700 -0.280 0.000 2.489 209 S HA 0.073 4.543 4.470 -0.000 0.000 0.228 209 S C 1.744 176.342 174.600 -0.003 0.000 0.995 209 S CA 0.730 58.877 58.200 -0.088 0.000 0.934 209 S CB -0.434 62.737 63.200 -0.048 0.000 0.771 209 S HN 0.532 nan 8.310 nan 0.000 0.522 210 L N -0.629 120.593 121.223 -0.002 0.000 2.554 210 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 210 L C 1.711 178.777 176.870 0.327 0.000 1.137 210 L CA 0.291 55.214 54.840 0.139 0.000 0.863 210 L CB -0.394 41.753 42.059 0.146 0.000 0.985 210 L HN 0.413 nan 8.230 nan 0.000 0.451 211 W N -0.573 120.745 121.300 0.030 0.000 2.658 211 W HA 0.022 4.682 4.660 -0.000 0.000 0.263 211 W C 2.196 178.734 176.519 0.031 0.000 1.274 211 W CA 0.665 58.028 57.345 0.029 0.000 1.343 211 W CB -1.032 28.444 29.460 0.027 0.000 1.106 211 W HN 0.054 nan 8.180 nan 0.000 0.615 212 V N -1.790 118.264 119.914 0.234 0.000 2.490 212 V HA -0.038 4.082 4.120 -0.000 0.000 0.238 212 V C 2.148 178.310 176.094 0.114 0.000 1.056 212 V CA 2.026 64.417 62.300 0.151 0.000 1.075 212 V CB -1.120 30.772 31.823 0.115 0.000 0.746 212 V HN 0.065 nan 8.190 nan 0.000 0.479 213 T N -1.262 113.350 114.554 0.097 0.000 2.777 213 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 213 T C 1.871 176.619 174.700 0.080 0.000 1.040 213 T CA 2.044 64.191 62.100 0.079 0.000 1.141 213 T CB -0.286 68.621 68.868 0.065 0.000 0.868 213 T HN 0.427 nan 8.240 nan 0.000 0.444 214 K N 1.736 122.192 120.400 0.094 0.000 2.161 214 K HA 0.521 4.841 4.320 -0.000 0.000 0.205 214 K C 2.316 178.968 176.600 0.087 0.000 1.035 214 K CA 0.953 57.292 56.287 0.086 0.000 0.970 214 K CB -0.894 31.660 32.500 0.090 0.000 0.866 214 K HN 0.320 nan 8.250 nan 0.000 0.461 215 A N 0.786 123.674 122.820 0.113 0.000 2.235 215 A HA 0.197 4.517 4.320 -0.000 0.000 0.208 215 A C -0.066 177.564 177.584 0.078 0.000 1.172 215 A CA 0.221 52.310 52.037 0.087 0.000 0.786 215 A CB -0.791 18.261 19.000 0.086 0.000 0.804 215 A HN 0.406 nan 8.150 nan 0.000 0.479 216 L N -0.645 120.634 121.223 0.093 0.000 3.844 216 L HA -0.237 4.103 4.340 -0.000 0.000 0.580 216 L C -0.189 176.728 176.870 0.078 0.000 1.156 216 L CA 0.390 55.278 54.840 0.081 0.000 0.848 216 L CB -1.535 40.560 42.059 0.059 0.000 1.283 216 L HN 0.482 nan 8.230 nan 0.000 0.803 217 R N 0.308 120.873 120.500 0.108 0.000 2.561 217 R HA 0.469 4.809 4.340 -0.000 0.000 0.297 217 R C -0.669 175.702 176.300 0.118 0.000 0.969 217 R CA -1.187 54.974 56.100 0.102 0.000 0.879 217 R CB 1.743 32.105 30.300 0.104 0.000 1.178 217 R HN 0.061 nan 8.270 nan 0.000 0.445 218 D N 3.118 123.574 120.400 0.092 0.000 2.348 218 D HA 0.163 4.803 4.640 -0.000 0.000 0.253 218 D C -0.392 175.973 176.300 0.110 0.000 1.161 218 D CA 0.209 54.265 54.000 0.093 0.000 0.876 218 D CB 0.833 41.676 40.800 0.073 0.000 1.160 218 D HN 0.263 nan 8.370 nan 0.000 0.459 219 L N 4.268 125.562 121.223 0.117 0.000 2.384 219 L HA 0.400 4.740 4.340 -0.000 0.000 0.261 219 L C -2.262 174.672 176.870 0.107 0.000 1.024 219 L CA -1.772 53.144 54.840 0.127 0.000 0.899 219 L CB 0.925 43.068 42.059 0.141 0.000 1.243 219 L HN 0.079 nan 8.230 nan 0.000 0.449 220 P HA 0.231 nan 4.420 nan 0.000 0.279 220 P C -0.536 176.847 177.300 0.137 0.000 1.252 220 P CA -0.465 62.702 63.100 0.112 0.000 0.811 220 P CB 0.666 32.426 31.700 0.100 0.000 1.035 221 E N -0.896 119.404 120.200 0.167 0.000 3.783 221 E HA -0.063 4.286 4.350 -0.000 0.000 0.154 221 E C -0.893 175.863 176.600 0.261 0.000 1.748 221 E CA -0.014 56.536 56.400 0.250 0.000 0.854 221 E CB -0.883 28.957 29.700 0.235 0.000 1.075 221 E HN 0.291 nan 8.360 nan 0.000 0.360 222 V N -0.136 119.890 119.914 0.187 0.000 2.823 222 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 222 V C -0.181 175.791 176.094 -0.204 0.000 1.072 222 V CA -0.255 62.023 62.300 -0.036 0.000 0.937 222 V CB 2.231 33.940 31.823 -0.191 0.000 1.013 222 V HN 0.646 nan 8.190 nan 0.000 0.430 223 A N 3.247 125.837 122.820 -0.384 0.000 2.375 223 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 223 A C -1.194 176.066 177.584 -0.540 0.000 1.066 223 A CA -0.382 51.358 52.037 -0.496 0.000 0.722 223 A CB 0.982 19.695 19.000 -0.477 0.000 1.206 223 A HN 0.792 nan 8.150 nan 0.000 0.435 224 F N 3.408 123.167 119.950 -0.317 0.000 2.405 224 F HA 0.249 4.776 4.527 -0.000 0.000 0.358 224 F C 1.220 176.877 175.800 -0.238 0.000 1.151 224 F CA -0.262 57.602 58.000 -0.227 0.000 1.161 224 F CB 0.782 39.686 39.000 -0.161 0.000 1.245 224 F HN 0.562 nan 8.300 nan 0.000 0.545 225 L N 1.266 122.422 121.223 -0.111 0.000 2.465 225 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 225 L C 2.059 178.877 176.870 -0.087 0.000 1.145 225 L CA 0.598 55.351 54.840 -0.145 0.000 0.834 225 L CB -0.656 41.292 42.059 -0.185 0.000 0.944 225 L HN 0.630 nan 8.230 nan 0.000 0.451 226 S N -2.127 113.553 115.700 -0.034 0.000 2.660 226 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 226 S C 1.246 175.708 174.600 -0.230 0.000 0.966 226 S CA 0.303 58.440 58.200 -0.105 0.000 0.940 226 S CB -0.557 62.586 63.200 -0.095 0.000 0.773 226 S HN 0.498 nan 8.310 nan 0.000 0.535 227 H N -0.883 118.111 119.070 -0.128 0.000 2.784 227 H HA 0.320 4.876 4.556 -0.000 0.000 0.273 227 H C -0.485 174.762 175.328 -0.135 0.000 1.112 227 H CA -0.501 55.463 56.048 -0.141 0.000 1.162 227 H CB 0.334 29.989 29.762 -0.177 0.000 1.586 227 H HN 0.386 nan 8.280 nan 0.000 0.548 228 C N 2.578 121.843 119.300 -0.059 0.000 2.256 228 C HA 0.148 4.608 4.460 -0.000 0.000 0.333 228 C C 1.846 176.801 174.990 -0.060 0.000 1.183 228 C CA -0.471 58.510 59.018 -0.062 0.000 1.692 228 C CB -0.058 27.636 27.740 -0.076 0.000 2.274 228 C HN 0.461 nan 8.230 nan 0.000 0.509 229 K N 1.931 122.303 120.400 -0.047 0.000 2.103 229 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 229 K C 1.488 178.065 176.600 -0.038 0.000 1.052 229 K CA 1.521 57.779 56.287 -0.048 0.000 0.945 229 K CB 0.012 32.489 32.500 -0.038 0.000 0.722 229 K HN 0.801 nan 8.250 nan 0.000 0.443 230 D N 0.994 121.380 120.400 -0.023 0.000 2.269 230 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 230 D C 1.845 178.139 176.300 -0.010 0.000 0.963 230 D CA 0.602 54.595 54.000 -0.012 0.000 0.864 230 D CB -0.401 40.403 40.800 0.006 0.000 0.936 230 D HN 0.121 nan 8.370 nan 0.000 0.505 231 L N -0.108 121.105 121.223 -0.016 0.000 2.179 231 L HA 0.164 4.503 4.340 -0.000 0.000 0.208 231 L C 1.190 178.037 176.870 -0.038 0.000 1.096 231 L CA 0.642 55.474 54.840 -0.012 0.000 0.779 231 L CB -0.069 41.977 42.059 -0.022 0.000 0.922 231 L HN 0.025 nan 8.230 nan 0.000 0.443 232 A N 0.370 123.156 122.820 -0.057 0.000 3.078 232 A HA 0.320 4.640 4.320 -0.000 0.000 0.279 232 A C -0.540 176.994 177.584 -0.082 0.000 1.594 232 A CA -0.245 51.746 52.037 -0.076 0.000 1.301 232 A CB -0.227 18.721 19.000 -0.086 0.000 1.162 232 A HN 0.233 nan 8.150 nan 0.000 0.585 233 Q N 1.467 121.215 119.800 -0.087 0.000 2.292 233 Q HA 0.316 4.656 4.340 -0.000 0.000 0.270 233 Q C -0.882 175.034 176.000 -0.140 0.000 1.024 233 Q CA -0.509 55.239 55.803 -0.092 0.000 0.768 233 Q CB 2.067 30.770 28.738 -0.057 0.000 1.250 233 Q HN 0.522 nan 8.270 nan 0.000 0.447 234 I N 2.804 123.266 120.570 -0.181 0.000 2.379 234 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 234 I C 0.398 176.433 176.117 -0.137 0.000 1.063 234 I CA 0.164 61.292 61.300 -0.286 0.000 1.351 234 I CB 0.358 38.121 38.000 -0.394 0.000 1.410 234 I HN 0.362 nan 8.210 nan 0.000 0.505 235 R N 4.969 125.418 120.500 -0.086 0.000 2.621 235 R HA 0.333 4.673 4.340 -0.000 0.000 0.292 235 R C -0.539 175.839 176.300 0.129 0.000 0.969 235 R CA -0.648 55.463 56.100 0.018 0.000 0.887 235 R CB 1.854 32.154 30.300 0.000 0.000 1.180 235 R HN 0.616 nan 8.270 nan 0.000 0.450 236 E N 2.122 122.422 120.200 0.166 0.000 2.200 236 E HA 0.168 4.518 4.350 -0.000 0.000 0.283 236 E C -1.248 175.375 176.600 0.038 0.000 1.015 236 E CA -0.306 56.195 56.400 0.168 0.000 0.819 236 E CB 1.484 31.294 29.700 0.184 0.000 1.081 236 E HN 0.488 nan 8.360 nan 0.000 0.397 237 T N 3.909 118.451 114.554 -0.020 0.000 2.856 237 T HA 0.336 4.685 4.350 -0.000 0.000 0.283 237 T C -1.989 172.669 174.700 -0.070 0.000 1.008 237 T CA -2.369 59.712 62.100 -0.032 0.000 0.997 237 T CB 1.330 70.189 68.868 -0.016 0.000 0.992 237 T HN 0.281 nan 8.240 nan 0.000 0.454 238 P HA -0.178 nan 4.420 nan 0.000 0.219 238 P C 0.993 178.254 177.300 -0.065 0.000 1.149 238 P CA 1.367 64.436 63.100 -0.053 0.000 0.835 238 P CB 0.115 31.796 31.700 -0.033 0.000 0.778 239 D N -1.711 118.652 120.400 -0.060 0.000 2.129 239 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 239 D C 1.544 177.785 176.300 -0.098 0.000 0.988 239 D CA 1.366 55.331 54.000 -0.059 0.000 0.904 239 D CB -0.726 40.055 40.800 -0.032 0.000 1.018 239 D HN 0.160 nan 8.370 nan 0.000 0.444 240 G N -1.158 107.582 108.800 -0.100 0.000 3.364 240 G HA2 0.455 4.415 3.960 -0.000 0.000 0.191 240 G HA3 0.455 4.415 3.960 -0.000 0.000 0.191 240 G C -1.167 173.577 174.900 -0.260 0.000 1.352 240 G CA -0.547 44.460 45.100 -0.156 0.000 0.758 240 G HN 0.289 nan 8.290 nan 0.000 0.730 241 Y N 0.116 120.482 120.300 0.110 0.000 2.361 241 Y HA 0.548 5.097 4.550 -0.000 0.000 0.337 241 Y C 0.455 176.369 175.900 0.023 0.000 0.965 241 Y CA -0.672 57.497 58.100 0.114 0.000 1.091 241 Y CB 2.548 41.182 38.460 0.289 0.000 1.182 241 Y HN 0.553 nan 8.280 nan 0.000 0.450 242 G N 4.255 113.142 108.800 0.146 0.000 2.377 242 G HA2 0.565 4.524 3.960 -0.000 0.000 0.316 242 G HA3 0.565 4.524 3.960 -0.000 0.000 0.316 242 G C -1.144 173.725 174.900 -0.053 0.000 1.115 242 G CA -0.337 44.781 45.100 0.031 0.000 0.952 242 G HN 0.445 nan 8.290 nan 0.000 0.441 243 I N 2.356 122.877 120.570 -0.082 0.000 2.339 243 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 243 I C 1.043 177.101 176.117 -0.098 0.000 0.994 243 I CA -0.294 60.917 61.300 -0.149 0.000 1.191 243 I CB 1.830 39.723 38.000 -0.179 0.000 1.343 243 I HN 0.465 nan 8.210 nan 0.000 0.458 244 G N 3.846 112.589 108.800 -0.096 0.000 2.527 244 G HA2 0.397 4.357 3.960 -0.000 0.000 0.248 244 G HA3 0.397 4.357 3.960 -0.000 0.000 0.248 244 G C 0.894 175.758 174.900 -0.060 0.000 1.231 244 G CA -0.067 44.996 45.100 -0.061 0.000 0.838 244 G HN 0.846 nan 8.290 nan 0.000 0.570 245 A N 0.902 123.704 122.820 -0.030 0.000 2.225 245 A HA 0.128 4.447 4.320 -0.000 0.000 0.215 245 A C 2.251 179.810 177.584 -0.041 0.000 1.164 245 A CA 1.790 53.811 52.037 -0.027 0.000 0.710 245 A CB -0.197 18.811 19.000 0.013 0.000 0.780 245 A HN 0.960 nan 8.150 nan 0.000 0.473 246 G N -1.098 107.669 108.800 -0.053 0.000 2.796 246 G HA2 0.303 4.262 3.960 -0.000 0.000 0.210 246 G HA3 0.303 4.262 3.960 -0.000 0.000 0.210 246 G C 0.459 175.307 174.900 -0.086 0.000 1.146 246 G CA 0.251 45.310 45.100 -0.070 0.000 0.779 246 G HN 0.223 nan 8.290 nan 0.000 0.535 247 V N 2.868 122.724 119.914 -0.096 0.000 2.557 247 V HA 0.186 4.306 4.120 -0.000 0.000 0.301 247 V C 1.169 177.195 176.094 -0.114 0.000 1.026 247 V CA 0.239 62.470 62.300 -0.115 0.000 1.137 247 V CB 0.216 31.950 31.823 -0.148 0.000 0.917 247 V HN 0.425 nan 8.190 nan 0.000 0.484 248 T N 3.585 118.073 114.554 -0.109 0.000 2.913 248 T HA 0.306 4.656 4.350 -0.000 0.000 0.297 248 T C 1.300 175.917 174.700 -0.138 0.000 1.029 248 T CA -0.780 61.254 62.100 -0.110 0.000 1.104 248 T CB 0.867 69.682 68.868 -0.089 0.000 0.964 248 T HN 0.279 nan 8.240 nan 0.000 0.532 249 I N 1.850 122.307 120.570 -0.189 0.000 2.194 249 I HA -0.201 3.969 4.170 -0.000 0.000 0.246 249 I C 2.938 178.950 176.117 -0.174 0.000 1.093 249 I CA 1.895 63.022 61.300 -0.288 0.000 1.355 249 I CB -2.199 35.465 38.000 -0.560 0.000 1.046 249 I HN 0.910 nan 8.210 nan 0.000 0.413 250 A N 0.836 123.591 122.820 -0.108 0.000 1.940 250 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 250 A C 2.581 180.133 177.584 -0.053 0.000 1.176 250 A CA 2.246 54.246 52.037 -0.061 0.000 0.631 250 A CB -0.766 18.209 19.000 -0.041 0.000 0.814 250 A HN 0.449 nan 8.150 nan 0.000 0.446 251 A N -0.690 122.092 122.820 -0.063 0.000 1.873 251 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 251 A C 2.100 179.670 177.584 -0.023 0.000 1.186 251 A CA 1.622 53.631 52.037 -0.048 0.000 0.616 251 A CB -0.606 18.350 19.000 -0.073 0.000 0.823 251 A HN 0.713 nan 8.150 nan 0.000 0.442 252 L N -0.229 120.958 121.223 -0.060 0.000 2.201 252 L HA -0.063 4.276 4.340 -0.000 0.000 0.212 252 L C 2.359 179.252 176.870 0.039 0.000 1.105 252 L CA 1.978 56.804 54.840 -0.025 0.000 0.775 252 L CB -0.515 41.485 42.059 -0.098 0.000 0.913 252 L HN 0.448 nan 8.230 nan 0.000 0.440 253 R N -0.649 119.842 120.500 -0.016 0.000 2.062 253 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 253 R C 2.103 178.407 176.300 0.007 0.000 1.128 253 R CA 1.196 57.290 56.100 -0.009 0.000 0.960 253 R CB -0.305 29.978 30.300 -0.029 0.000 0.855 253 R HN 0.451 nan 8.270 nan 0.000 0.432 254 A N 0.235 123.062 122.820 0.011 0.000 2.015 254 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 254 A C 1.856 179.453 177.584 0.021 0.000 1.163 254 A CA 0.977 53.016 52.037 0.004 0.000 0.646 254 A CB -0.583 18.417 19.000 -0.000 0.000 0.806 254 A HN 0.546 nan 8.150 nan 0.000 0.448 255 F N 0.695 120.587 119.950 -0.097 0.000 2.187 255 F HA 0.159 4.686 4.527 -0.000 0.000 0.295 255 F C 2.360 178.084 175.800 -0.127 0.000 1.091 255 F CA 1.008 58.931 58.000 -0.129 0.000 1.308 255 F CB -0.334 38.571 39.000 -0.158 0.000 1.030 255 F HN 0.208 nan 8.300 nan 0.000 0.487 256 A N 0.260 123.022 122.820 -0.096 0.000 1.972 256 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 256 A C 1.970 179.449 177.584 -0.175 0.000 1.169 256 A CA 1.713 53.666 52.037 -0.140 0.000 0.635 256 A CB -1.043 17.975 19.000 0.031 0.000 0.810 256 A HN 0.519 nan 8.150 nan 0.000 0.446 257 E N -0.481 119.638 120.200 -0.136 0.000 2.217 257 E HA -0.241 4.109 4.350 -0.000 0.000 0.219 257 E C 1.822 178.334 176.600 -0.147 0.000 1.070 257 E CA 2.230 58.561 56.400 -0.116 0.000 0.889 257 E CB -0.617 29.024 29.700 -0.099 0.000 0.768 257 E HN 0.558 nan 8.360 nan 0.000 0.465 258 G N -0.336 108.327 108.800 -0.229 0.000 2.624 258 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 258 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 258 G C -0.849 173.913 174.900 -0.231 0.000 1.274 258 G CA 0.766 45.734 45.100 -0.218 0.000 0.856 258 G HN 0.313 nan 8.290 nan 0.000 0.555 259 P HA -0.097 nan 4.420 nan 0.000 0.215 259 P C -0.176 176.872 177.300 -0.420 0.000 1.157 259 P CA 1.277 64.197 63.100 -0.300 0.000 0.874 259 P CB -0.107 31.423 31.700 -0.283 0.000 0.790 260 H N -1.461 117.525 119.070 -0.141 0.000 2.541 260 H HA 0.283 4.838 4.556 -0.000 0.000 0.246 260 H C -2.021 173.264 175.328 -0.072 0.000 1.341 260 H CA -1.625 54.382 56.048 -0.069 0.000 1.469 260 H CB 0.875 30.620 29.762 -0.027 0.000 1.472 260 H HN 0.072 nan 8.280 nan 0.000 0.503 261 P HA -0.063 nan 4.420 nan 0.000 0.234 261 P C 1.171 178.481 177.300 0.017 0.000 1.167 261 P CA 0.667 63.762 63.100 -0.008 0.000 0.763 261 P CB 0.460 32.142 31.700 -0.030 0.000 0.835 262 A N -0.149 122.699 122.820 0.047 0.000 1.874 262 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 262 A C 2.024 179.621 177.584 0.022 0.000 1.189 262 A CA 1.114 53.172 52.037 0.035 0.000 0.615 262 A CB -1.494 17.540 19.000 0.056 0.000 0.830 262 A HN 0.201 nan 8.150 nan 0.000 0.443 263 L N -0.200 121.048 121.223 0.043 0.000 2.093 263 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 263 L C 2.594 179.473 176.870 0.015 0.000 1.085 263 L CA 2.048 56.895 54.840 0.011 0.000 0.755 263 L CB -0.542 41.509 42.059 -0.014 0.000 0.904 263 L HN 0.324 nan 8.230 nan 0.000 0.435 264 A N -0.345 122.487 122.820 0.020 0.000 1.940 264 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 264 A C 2.318 179.909 177.584 0.012 0.000 1.176 264 A CA 1.552 53.593 52.037 0.007 0.000 0.631 264 A CB -1.593 17.401 19.000 -0.009 0.000 0.814 264 A HN 0.538 nan 8.150 nan 0.000 0.446 265 G N -0.598 108.210 108.800 0.014 0.000 2.422 265 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.218 265 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.218 265 G C 1.482 176.405 174.900 0.038 0.000 1.140 265 G CA 1.110 46.221 45.100 0.019 0.000 0.775 265 G HN 0.454 nan 8.290 nan 0.000 0.545 266 L N 0.293 121.541 121.223 0.042 0.000 2.023 266 L HA 0.227 4.567 4.340 -0.000 0.000 0.205 266 L C 2.545 179.484 176.870 0.116 0.000 1.073 266 L CA 1.164 56.048 54.840 0.072 0.000 0.745 266 L CB -0.257 41.836 42.059 0.057 0.000 0.900 266 L HN 0.131 nan 8.230 nan 0.000 0.435 267 L N -0.297 120.980 121.223 0.091 0.000 2.549 267 L HA -0.107 4.233 4.340 -0.000 0.000 0.229 267 L C 2.583 179.515 176.870 0.103 0.000 1.158 267 L CA 0.324 55.225 54.840 0.101 0.000 0.842 267 L CB -0.714 41.329 42.059 -0.026 0.000 0.952 267 L HN 0.343 nan 8.230 nan 0.000 0.452 268 R N 1.483 122.028 120.500 0.074 0.000 2.081 268 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 268 R C 1.257 177.611 176.300 0.091 0.000 1.131 268 R CA 1.327 57.463 56.100 0.060 0.000 0.960 268 R CB 0.034 30.353 30.300 0.031 0.000 0.856 268 R HN 0.325 nan 8.270 nan 0.000 0.436 269 R N -0.453 120.115 120.500 0.113 0.000 2.978 269 R HA 0.115 4.455 4.340 -0.000 0.000 0.298 269 R C -0.721 175.666 176.300 0.145 0.000 1.296 269 R CA -0.319 55.852 56.100 0.118 0.000 1.181 269 R CB -0.056 30.312 30.300 0.114 0.000 1.348 269 R HN -0.000 nan 8.270 nan 0.000 0.585 270 F N 1.050 121.016 119.950 0.027 0.000 2.404 270 F HA 0.394 4.921 4.527 -0.000 0.000 0.354 270 F C 0.938 176.749 175.800 0.019 0.000 1.122 270 F CA -0.135 57.879 58.000 0.024 0.000 1.080 270 F CB 0.669 39.679 39.000 0.017 0.000 1.131 270 F HN 0.333 nan 8.300 nan 0.000 0.471 271 A N 3.223 125.954 122.820 -0.149 0.000 5.568 271 A HA -0.253 4.067 4.320 -0.000 0.000 0.322 271 A C 0.363 177.974 177.584 0.046 0.000 1.802 271 A CA 1.457 53.470 52.037 -0.041 0.000 0.727 271 A CB -2.104 16.931 19.000 0.058 0.000 1.362 271 A HN 1.561 nan 8.150 nan 0.000 0.396 272 S N -1.798 113.939 115.700 0.061 0.000 2.715 272 S HA 0.628 5.098 4.470 -0.000 0.000 0.307 272 S C 0.438 175.071 174.600 0.056 0.000 1.119 272 S CA 0.621 58.850 58.200 0.048 0.000 0.937 272 S CB 1.789 64.999 63.200 0.016 0.000 1.150 272 S HN 1.091 nan 8.310 nan 0.000 0.521 273 E N 0.458 120.678 120.200 0.034 0.000 2.118 273 E HA -0.166 4.183 4.350 -0.000 0.000 0.195 273 E C 1.831 178.437 176.600 0.011 0.000 0.992 273 E CA 1.734 58.148 56.400 0.022 0.000 0.804 273 E CB -0.415 29.292 29.700 0.012 0.000 0.741 273 E HN 0.680 nan 8.360 nan 0.000 0.458 274 Q N -0.961 118.840 119.800 0.002 0.000 2.170 274 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 274 Q C 2.087 178.087 176.000 -0.000 0.000 0.976 274 Q CA 1.425 57.222 55.803 -0.011 0.000 0.858 274 Q CB 0.063 28.785 28.738 -0.027 0.000 0.907 274 Q HN 0.204 nan 8.270 nan 0.000 0.433 275 V N -0.268 119.661 119.914 0.024 0.000 2.599 275 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 275 V C 1.898 178.029 176.094 0.061 0.000 1.046 275 V CA 1.070 63.396 62.300 0.044 0.000 1.065 275 V CB -0.268 31.595 31.823 0.066 0.000 0.703 275 V HN 0.218 nan 8.190 nan 0.000 0.464 276 R N 0.071 120.617 120.500 0.076 0.000 2.241 276 R HA -0.128 4.212 4.340 -0.000 0.000 0.224 276 R C 2.171 178.465 176.300 -0.010 0.000 1.101 276 R CA 0.833 56.962 56.100 0.049 0.000 0.995 276 R CB -0.075 30.258 30.300 0.055 0.000 0.870 276 R HN 0.507 nan 8.270 nan 0.000 0.463 277 Q N -0.451 119.341 119.800 -0.013 0.000 2.389 277 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 277 Q C 1.963 177.934 176.000 -0.048 0.000 0.944 277 Q CA 1.131 56.913 55.803 -0.035 0.000 0.908 277 Q CB 0.627 29.343 28.738 -0.036 0.000 1.002 277 Q HN 0.386 nan 8.270 nan 0.000 0.493 278 V N -4.102 115.790 119.914 -0.037 0.000 3.371 278 V HA 0.465 4.585 4.120 -0.000 0.000 0.246 278 V C 0.968 177.041 176.094 -0.036 0.000 1.303 278 V CA 0.168 62.440 62.300 -0.046 0.000 1.156 278 V CB -0.352 31.443 31.823 -0.046 0.000 0.929 278 V HN -0.004 nan 8.190 nan 0.000 0.459 279 A N 2.752 125.567 122.820 -0.007 0.000 2.524 279 A HA 0.545 4.865 4.320 -0.000 0.000 0.250 279 A C 0.684 178.246 177.584 -0.036 0.000 1.078 279 A CA 0.867 52.914 52.037 0.018 0.000 0.761 279 A CB -0.464 18.608 19.000 0.119 0.000 1.012 279 A HN 0.884 nan 8.150 nan 0.000 0.500 280 T N 0.065 114.598 114.554 -0.035 0.000 2.948 280 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 280 T C 0.986 175.646 174.700 -0.067 0.000 1.019 280 T CA -0.206 61.854 62.100 -0.068 0.000 1.013 280 T CB 0.860 69.692 68.868 -0.059 0.000 1.117 280 T HN 0.495 nan 8.240 nan 0.000 0.533 281 I N 0.995 121.514 120.570 -0.085 0.000 2.333 281 I HA 0.234 4.404 4.170 -0.000 0.000 0.246 281 I C 2.340 178.453 176.117 -0.006 0.000 1.106 281 I CA 1.579 62.838 61.300 -0.067 0.000 1.411 281 I CB -0.851 37.095 38.000 -0.091 0.000 1.082 281 I HN 0.888 nan 8.210 nan 0.000 0.420 282 G N -0.481 108.310 108.800 -0.016 0.000 2.572 282 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.216 282 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.216 282 G C 1.585 176.505 174.900 0.033 0.000 1.133 282 G CA 0.491 45.592 45.100 0.001 0.000 0.791 282 G HN 0.552 nan 8.290 nan 0.000 0.538 283 G N 0.569 109.384 108.800 0.025 0.000 2.396 283 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 283 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 283 G C 1.585 176.543 174.900 0.097 0.000 1.166 283 G CA 0.861 45.984 45.100 0.038 0.000 0.793 283 G HN 0.453 nan 8.290 nan 0.000 0.533 284 N N 0.649 119.421 118.700 0.121 0.000 2.043 284 N HA -0.101 4.638 4.740 -0.000 0.000 0.193 284 N C 2.329 177.987 175.510 0.247 0.000 1.037 284 N CA 1.258 54.427 53.050 0.199 0.000 0.851 284 N CB -0.167 38.458 38.487 0.231 0.000 1.027 284 N HN 0.327 nan 8.380 nan 0.000 0.422 285 I N 1.103 121.818 120.570 0.241 0.000 2.286 285 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 285 I C 2.462 178.825 176.117 0.410 0.000 1.115 285 I CA 1.101 62.621 61.300 0.366 0.000 1.392 285 I CB -0.243 37.886 38.000 0.215 0.000 1.065 285 I HN 0.187 nan 8.210 nan 0.000 0.418 286 A N 0.451 123.431 122.820 0.266 0.000 1.970 286 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 286 A C 2.035 179.763 177.584 0.240 0.000 1.170 286 A CA 1.604 53.803 52.037 0.271 0.000 0.645 286 A CB -0.650 18.453 19.000 0.172 0.000 0.816 286 A HN 0.423 nan 8.150 nan 0.000 0.447 287 N N 0.180 119.010 118.700 0.216 0.000 2.104 287 N HA -0.035 4.705 4.740 -0.000 0.000 0.190 287 N C 1.127 176.774 175.510 0.228 0.000 1.024 287 N CA 1.778 54.953 53.050 0.210 0.000 0.853 287 N CB -0.419 38.179 38.487 0.186 0.000 1.008 287 N HN 0.728 nan 8.380 nan 0.000 0.424 288 G N -0.271 108.722 108.800 0.321 0.000 2.298 288 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 288 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 288 G C -0.183 174.898 174.900 0.301 0.000 1.075 288 G CA 0.676 46.045 45.100 0.448 0.000 0.960 288 G HN 0.603 nan 8.290 nan 0.000 0.502 289 S N 0.213 116.050 115.700 0.228 0.000 2.584 289 S HA 0.636 5.106 4.470 -0.000 0.000 0.273 289 S C 0.181 174.845 174.600 0.108 0.000 1.311 289 S CA -0.755 57.544 58.200 0.164 0.000 1.034 289 S CB 1.292 64.575 63.200 0.139 0.000 0.939 289 S HN 0.190 nan 8.310 nan 0.000 0.513 290 P HA 0.021 nan 4.420 nan 0.000 0.220 290 P C 0.948 178.256 177.300 0.015 0.000 1.152 290 P CA 0.941 64.084 63.100 0.072 0.000 0.812 290 P CB -0.272 31.501 31.700 0.122 0.000 0.792 291 I N -2.987 117.605 120.570 0.036 0.000 3.812 291 I HA 0.379 4.549 4.170 -0.000 0.000 0.319 291 I C 0.697 176.816 176.117 0.002 0.000 1.353 291 I CA -0.630 60.673 61.300 0.006 0.000 1.170 291 I CB -0.567 37.436 38.000 0.005 0.000 1.057 291 I HN -0.268 nan 8.210 nan 0.000 0.411 292 G N 1.134 109.948 108.800 0.022 0.000 2.364 292 G HA2 0.116 4.075 3.960 -0.000 0.000 0.267 292 G HA3 0.116 4.075 3.960 -0.000 0.000 0.267 292 G C 0.203 175.132 174.900 0.048 0.000 1.233 292 G CA -0.282 44.847 45.100 0.048 0.000 0.885 292 G HN 0.237 nan 8.290 nan 0.000 0.490 293 D N 2.318 122.761 120.400 0.072 0.000 2.249 293 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 293 D C 2.437 178.872 176.300 0.225 0.000 0.962 293 D CA 1.003 55.070 54.000 0.112 0.000 0.860 293 D CB 0.216 41.040 40.800 0.039 0.000 0.955 293 D HN 0.529 nan 8.370 nan 0.000 0.505 294 G N 2.476 111.495 108.800 0.365 0.000 2.545 294 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 294 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 294 G C -0.747 174.218 174.900 0.109 0.000 1.218 294 G CA 0.706 45.936 45.100 0.218 0.000 0.787 294 G HN 0.262 nan 8.290 nan 0.000 0.571 295 P HA -0.068 nan 4.420 nan 0.000 0.214 295 P C -1.257 176.045 177.300 0.002 0.000 1.163 295 P CA 2.083 65.216 63.100 0.055 0.000 0.889 295 P CB -0.925 30.740 31.700 -0.058 0.000 0.790 296 P HA -0.218 nan 4.420 nan 0.000 0.217 296 P C 1.395 178.664 177.300 -0.052 0.000 1.148 296 P CA 2.250 65.321 63.100 -0.049 0.000 0.834 296 P CB -0.638 31.030 31.700 -0.053 0.000 0.783 297 A N -0.633 122.167 122.820 -0.032 0.000 1.855 297 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 297 A C 2.113 179.669 177.584 -0.046 0.000 1.191 297 A CA 1.293 53.301 52.037 -0.047 0.000 0.613 297 A CB -1.530 17.452 19.000 -0.031 0.000 0.829 297 A HN 0.034 nan 8.150 nan 0.000 0.442 298 L N -0.179 121.031 121.223 -0.022 0.000 2.042 298 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 298 L C 2.513 179.386 176.870 0.005 0.000 1.076 298 L CA 1.735 56.566 54.840 -0.015 0.000 0.749 298 L CB -1.346 40.724 42.059 0.020 0.000 0.893 298 L HN 0.414 nan 8.230 nan 0.000 0.432 299 I N -0.140 120.444 120.570 0.024 0.000 2.226 299 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 299 I C 2.671 178.792 176.117 0.006 0.000 1.100 299 I CA 1.186 62.509 61.300 0.037 0.000 1.374 299 I CB -0.417 37.612 38.000 0.048 0.000 1.057 299 I HN 0.158 nan 8.210 nan 0.000 0.413 300 A N 1.278 124.081 122.820 -0.029 0.000 2.015 300 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 300 A C 1.940 179.502 177.584 -0.036 0.000 1.163 300 A CA 1.442 53.447 52.037 -0.054 0.000 0.646 300 A CB -0.614 18.322 19.000 -0.105 0.000 0.806 300 A HN 0.600 nan 8.150 nan 0.000 0.448 301 M N -1.982 117.600 119.600 -0.030 0.000 3.123 301 M HA 0.535 5.015 4.480 -0.000 0.000 0.283 301 M C 0.666 176.966 176.300 0.001 0.000 1.191 301 M CA 0.024 55.316 55.300 -0.012 0.000 1.012 301 M CB -0.433 32.143 32.600 -0.039 0.000 1.247 301 M HN 0.292 nan 8.290 nan 0.000 0.542 302 G N 1.491 110.297 108.800 0.010 0.000 2.293 302 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.271 302 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.271 302 G C 0.065 174.978 174.900 0.023 0.000 0.857 302 G CA 0.475 45.588 45.100 0.021 0.000 1.221 302 G HN 1.044 nan 8.290 nan 0.000 0.445 303 A N 0.925 123.758 122.820 0.022 0.000 2.292 303 A HA 0.845 5.164 4.320 -0.000 0.000 0.319 303 A C 0.646 178.245 177.584 0.025 0.000 1.206 303 A CA 0.341 52.389 52.037 0.019 0.000 0.835 303 A CB 1.009 20.012 19.000 0.005 0.000 1.164 303 A HN 1.779 nan 8.150 nan 0.000 0.505 304 S N 2.063 117.771 115.700 0.013 0.000 2.586 304 S HA 0.612 5.082 4.470 -0.000 0.000 0.274 304 S C -0.238 174.349 174.600 -0.023 0.000 1.281 304 S CA -0.549 57.653 58.200 0.002 0.000 1.035 304 S CB 0.972 64.170 63.200 -0.003 0.000 0.962 304 S HN 0.975 nan 8.310 nan 0.000 0.512 305 L N 1.618 122.812 121.223 -0.050 0.000 2.358 305 L HA 0.730 5.069 4.340 -0.000 0.000 0.268 305 L C -0.356 176.439 176.870 -0.125 0.000 1.032 305 L CA 0.173 54.941 54.840 -0.121 0.000 0.805 305 L CB 2.002 43.924 42.059 -0.229 0.000 1.253 305 L HN 0.898 nan 8.230 nan 0.000 0.452 306 T N 4.088 118.551 114.554 -0.153 0.000 2.879 306 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 306 T C -0.610 173.976 174.700 -0.190 0.000 0.993 306 T CA -0.365 61.651 62.100 -0.140 0.000 0.975 306 T CB 0.944 69.755 68.868 -0.095 0.000 0.981 306 T HN 0.433 nan 8.240 nan 0.000 0.439 307 L N 2.554 123.658 121.223 -0.199 0.000 2.332 307 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 307 L C 0.383 177.060 176.870 -0.322 0.000 1.016 307 L CA -1.091 53.600 54.840 -0.249 0.000 0.809 307 L CB 1.443 43.395 42.059 -0.177 0.000 1.280 307 L HN 0.322 nan 8.230 nan 0.000 0.447 308 R N 0.914 121.083 120.500 -0.551 0.000 2.510 308 R HA 0.299 4.639 4.340 -0.000 0.000 0.294 308 R C -0.749 175.248 176.300 -0.505 0.000 1.056 308 R CA -0.634 55.077 56.100 -0.649 0.000 0.918 308 R CB 1.948 31.644 30.300 -1.008 0.000 1.187 308 R HN 0.485 nan 8.270 nan 0.000 0.437 309 R N 2.496 122.876 120.500 -0.200 0.000 3.472 309 R HA 0.238 4.578 4.340 -0.000 0.000 0.322 309 R C 0.224 176.523 176.300 -0.003 0.000 1.330 309 R CA 0.656 56.719 56.100 -0.061 0.000 1.387 309 R CB 0.323 30.593 30.300 -0.050 0.000 1.446 309 R HN 0.997 nan 8.270 nan 0.000 0.628 310 G N 1.326 110.164 108.800 0.063 0.000 2.848 310 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.246 310 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.246 310 G C 0.232 175.171 174.900 0.066 0.000 1.374 310 G CA 0.065 45.226 45.100 0.102 0.000 0.982 310 G HN 0.435 nan 8.290 nan 0.000 0.563 311 Q N 1.613 121.436 119.800 0.038 0.000 2.320 311 Q HA 0.299 4.639 4.340 -0.000 0.000 0.201 311 Q C 0.239 176.234 176.000 -0.008 0.000 0.910 311 Q CA 0.491 56.307 55.803 0.022 0.000 0.946 311 Q CB 0.124 28.877 28.738 0.025 0.000 1.062 311 Q HN 0.523 nan 8.270 nan 0.000 0.503 312 E N 0.770 120.955 120.200 -0.026 0.000 2.259 312 E HA 0.258 4.608 4.350 -0.000 0.000 0.281 312 E C -0.555 175.998 176.600 -0.078 0.000 1.027 312 E CA -0.115 56.259 56.400 -0.044 0.000 0.838 312 E CB 1.065 30.739 29.700 -0.043 0.000 1.066 312 E HN 0.150 nan 8.360 nan 0.000 0.401 313 R N 2.313 122.773 120.500 -0.067 0.000 2.534 313 R HA 0.435 4.775 4.340 -0.000 0.000 0.301 313 R C -0.121 176.136 176.300 -0.070 0.000 0.961 313 R CA -0.663 55.386 56.100 -0.085 0.000 0.871 313 R CB 1.954 32.214 30.300 -0.067 0.000 1.170 313 R HN 0.224 nan 8.270 nan 0.000 0.446 314 R N 2.292 122.741 120.500 -0.085 0.000 2.388 314 R HA 0.316 4.655 4.340 -0.000 0.000 0.314 314 R C -0.455 175.804 176.300 -0.068 0.000 0.959 314 R CA -0.639 55.423 56.100 -0.063 0.000 0.851 314 R CB 2.058 32.326 30.300 -0.054 0.000 1.168 314 R HN 0.249 nan 8.270 nan 0.000 0.472 315 R N 4.382 124.853 120.500 -0.048 0.000 2.346 315 R HA 0.499 4.839 4.340 -0.000 0.000 0.311 315 R C -0.532 175.753 176.300 -0.025 0.000 0.983 315 R CA -0.293 55.780 56.100 -0.045 0.000 0.880 315 R CB 1.150 31.429 30.300 -0.034 0.000 1.100 315 R HN 0.636 nan 8.270 nan 0.000 0.453 316 M N 2.809 122.394 119.600 -0.024 0.000 2.578 316 M HA 0.568 5.048 4.480 -0.000 0.000 0.276 316 M C -2.824 173.487 176.300 0.019 0.000 1.245 316 M CA -2.228 53.075 55.300 0.006 0.000 0.871 316 M CB 2.869 35.484 32.600 0.024 0.000 1.722 316 M HN 0.252 nan 8.290 nan 0.000 0.473 317 P HA 0.080 nan 4.420 nan 0.000 0.271 317 P C 0.522 177.889 177.300 0.112 0.000 1.220 317 P CA -0.219 62.920 63.100 0.066 0.000 0.768 317 P CB 0.892 32.633 31.700 0.068 0.000 0.848 318 L N 4.354 125.654 121.223 0.129 0.000 2.051 318 L HA -0.258 4.081 4.340 -0.000 0.000 0.214 318 L C 2.427 179.540 176.870 0.404 0.000 1.076 318 L CA 2.072 57.050 54.840 0.230 0.000 0.758 318 L CB -0.971 41.229 42.059 0.236 0.000 0.890 318 L HN 0.451 nan 8.230 nan 0.000 0.433 319 E N -1.093 119.297 120.200 0.317 0.000 2.118 319 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 319 E C 1.532 178.331 176.600 0.331 0.000 0.992 319 E CA 1.815 58.417 56.400 0.337 0.000 0.804 319 E CB -0.863 28.952 29.700 0.192 0.000 0.741 319 E HN 0.541 nan 8.360 nan 0.000 0.458 320 D N 0.438 120.977 120.400 0.232 0.000 2.219 320 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 320 D C 1.534 177.937 176.300 0.171 0.000 0.970 320 D CA 0.616 54.718 54.000 0.171 0.000 0.851 320 D CB -0.599 40.273 40.800 0.120 0.000 0.943 320 D HN 0.224 nan 8.370 nan 0.000 0.488 321 F N 0.621 120.574 119.950 0.004 0.000 2.269 321 F HA -0.022 4.505 4.527 -0.000 0.000 0.301 321 F C 0.285 175.896 175.800 -0.315 0.000 1.082 321 F CA 0.529 58.400 58.000 -0.214 0.000 1.360 321 F CB -0.259 38.504 39.000 -0.395 0.000 1.041 321 F HN -0.238 nan 8.300 nan 0.000 0.512 322 F N 1.788 121.688 119.950 -0.083 0.000 2.384 322 F HA 0.250 4.776 4.527 -0.000 0.000 0.359 322 F C 0.902 176.659 175.800 -0.072 0.000 1.143 322 F CA -0.545 57.360 58.000 -0.159 0.000 1.216 322 F CB 0.017 39.007 39.000 -0.018 0.000 1.512 322 F HN -0.158 nan 8.300 nan 0.000 0.573 323 L N -0.425 120.787 121.223 -0.019 0.000 1.982 323 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 323 L C 1.038 177.942 176.870 0.057 0.000 1.078 323 L CA 1.103 55.953 54.840 0.015 0.000 0.749 323 L CB -0.227 41.812 42.059 -0.033 0.000 0.894 323 L HN 0.357 nan 8.230 nan 0.000 0.436 324 E N -1.854 118.372 120.200 0.043 0.000 2.412 324 E HA 0.243 4.593 4.350 -0.000 0.000 0.255 324 E C -1.285 175.390 176.600 0.125 0.000 0.933 324 E CA -0.909 55.541 56.400 0.083 0.000 0.823 324 E CB 0.966 30.700 29.700 0.056 0.000 1.352 324 E HN 0.019 nan 8.360 nan 0.000 0.406 325 Y N 1.894 122.217 120.300 0.038 0.000 2.465 325 Y HA 0.162 4.712 4.550 -0.000 0.000 0.331 325 Y C 0.381 176.298 175.900 0.028 0.000 1.102 325 Y CA 0.721 58.845 58.100 0.040 0.000 1.358 325 Y CB 0.241 38.720 38.460 0.032 0.000 1.213 325 Y HN 0.637 nan 8.280 nan 0.000 0.525 326 R N 2.314 122.445 120.500 -0.616 0.000 3.875 326 R HA -0.253 4.087 4.340 -0.000 0.000 0.321 326 R C -0.748 175.429 176.300 -0.205 0.000 1.196 326 R CA 1.320 57.136 56.100 -0.474 0.000 0.868 326 R CB -1.193 28.769 30.300 -0.564 0.000 1.333 326 R HN 0.637 nan 8.270 nan 0.000 0.522 327 K N 0.714 121.030 120.400 -0.140 0.000 2.637 327 K HA 0.262 4.582 4.320 -0.000 0.000 0.248 327 K C -0.972 175.537 176.600 -0.152 0.000 0.971 327 K CA -0.515 55.707 56.287 -0.108 0.000 0.858 327 K CB 1.458 33.922 32.500 -0.059 0.000 1.170 327 K HN -0.106 nan 8.250 nan 0.000 0.443 328 Q N 0.484 120.144 119.800 -0.234 0.000 2.486 328 Q HA 0.241 4.581 4.340 -0.000 0.000 0.274 328 Q C -0.476 175.325 176.000 -0.332 0.000 1.076 328 Q CA -0.613 54.903 55.803 -0.479 0.000 0.872 328 Q CB 1.017 29.208 28.738 -0.912 0.000 1.383 328 Q HN 0.404 nan 8.270 nan 0.000 0.478 329 D N 0.509 120.666 120.400 -0.404 0.000 2.504 329 D HA 0.022 4.662 4.640 -0.000 0.000 0.243 329 D C -0.531 175.855 176.300 0.143 0.000 1.203 329 D CA 0.070 54.051 54.000 -0.032 0.000 0.847 329 D CB 0.119 40.983 40.800 0.106 0.000 0.973 329 D HN 0.198 nan 8.370 nan 0.000 0.490 330 R N 0.463 121.025 120.500 0.102 0.000 2.441 330 R HA 0.333 4.673 4.340 -0.000 0.000 0.284 330 R C 0.018 176.368 176.300 0.082 0.000 1.070 330 R CA -0.393 55.806 56.100 0.164 0.000 1.047 330 R CB 0.908 31.307 30.300 0.165 0.000 1.016 330 R HN -0.041 nan 8.270 nan 0.000 0.477 331 R N 3.666 124.211 120.500 0.075 0.000 2.711 331 R HA 0.401 4.741 4.340 -0.000 0.000 0.284 331 R C -2.440 173.867 176.300 0.011 0.000 0.968 331 R CA -2.199 53.919 56.100 0.028 0.000 0.924 331 R CB 1.702 32.008 30.300 0.009 0.000 1.162 331 R HN 0.415 nan 8.270 nan 0.000 0.465 332 P HA 0.050 nan 4.420 nan 0.000 0.260 332 P C 0.052 177.263 177.300 -0.150 0.000 1.207 332 P CA 1.122 64.174 63.100 -0.081 0.000 0.780 332 P CB 0.682 32.338 31.700 -0.073 0.000 0.789 333 G N 2.285 110.902 108.800 -0.306 0.000 2.213 333 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 333 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 333 G C 0.136 174.975 174.900 -0.101 0.000 0.992 333 G CA -0.397 44.478 45.100 -0.375 0.000 0.632 333 G HN 0.542 nan 8.290 nan 0.000 0.511 334 E N 0.178 120.400 120.200 0.037 0.000 2.266 334 E HA 0.641 4.991 4.350 -0.000 0.000 0.277 334 E C -0.101 176.752 176.600 0.423 0.000 1.018 334 E CA -0.884 55.595 56.400 0.131 0.000 0.840 334 E CB 0.489 30.218 29.700 0.049 0.000 1.082 334 E HN 0.523 nan 8.360 nan 0.000 0.395 335 F N 0.370 120.479 119.950 0.266 0.000 2.643 335 F HA 0.512 5.039 4.527 -0.000 0.000 0.314 335 F C -1.212 174.617 175.800 0.048 0.000 1.096 335 F CA -1.412 56.701 58.000 0.188 0.000 0.953 335 F CB 0.445 39.519 39.000 0.124 0.000 1.345 335 F HN 0.044 nan 8.300 nan 0.000 0.468 336 V N 2.364 122.410 119.914 0.221 0.000 2.446 336 V HA 0.073 4.193 4.120 -0.000 0.000 0.276 336 V C 0.838 177.047 176.094 0.191 0.000 1.030 336 V CA 0.302 62.626 62.300 0.039 0.000 1.033 336 V CB 0.663 32.464 31.823 -0.037 0.000 0.993 336 V HN 1.034 nan 8.190 nan 0.000 0.477 337 E N 3.496 123.712 120.200 0.028 0.000 2.132 337 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 337 E C 0.684 177.306 176.600 0.036 0.000 0.951 337 E CA 0.969 57.435 56.400 0.111 0.000 0.843 337 E CB 0.777 30.466 29.700 -0.019 0.000 0.807 337 E HN 0.830 nan 8.360 nan 0.000 0.467 338 S N -0.726 114.953 115.700 -0.035 0.000 2.636 338 S HA 0.483 4.953 4.470 -0.000 0.000 0.266 338 S C -0.686 173.871 174.600 -0.071 0.000 1.147 338 S CA -0.474 57.698 58.200 -0.046 0.000 0.815 338 S CB 1.538 64.718 63.200 -0.034 0.000 1.119 338 S HN 0.186 nan 8.310 nan 0.000 0.470 339 V N -1.689 118.189 119.914 -0.060 0.000 3.074 339 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 339 V C -0.856 175.221 176.094 -0.027 0.000 1.117 339 V CA -0.625 61.645 62.300 -0.050 0.000 1.014 339 V CB 1.485 33.282 31.823 -0.044 0.000 1.057 339 V HN 1.128 nan 8.190 nan 0.000 0.438 340 T N 3.892 118.440 114.554 -0.010 0.000 2.879 340 T HA 0.743 5.092 4.350 -0.000 0.000 0.290 340 T C -0.629 174.091 174.700 0.034 0.000 0.993 340 T CA -0.407 61.704 62.100 0.018 0.000 0.975 340 T CB 1.183 70.058 68.868 0.011 0.000 0.981 340 T HN 1.046 nan 8.240 nan 0.000 0.439 341 L N 1.360 122.629 121.223 0.076 0.000 2.354 341 L HA 0.852 5.192 4.340 -0.000 0.000 0.269 341 L C -2.734 174.222 176.870 0.144 0.000 1.005 341 L CA -2.788 52.101 54.840 0.081 0.000 0.819 341 L CB 1.063 43.144 42.059 0.037 0.000 1.311 341 L HN 0.251 nan 8.230 nan 0.000 0.423 342 P HA 0.091 nan 4.420 nan 0.000 0.271 342 P C -0.279 177.164 177.300 0.239 0.000 1.233 342 P CA -0.313 62.865 63.100 0.130 0.000 0.789 342 P CB 1.038 32.804 31.700 0.111 0.000 0.951 343 K N -0.161 120.289 120.400 0.083 0.000 1.985 343 K HA -0.021 4.298 4.320 -0.000 0.000 0.210 343 K C 1.015 177.655 176.600 0.068 0.000 1.047 343 K CA 1.467 57.782 56.287 0.046 0.000 0.932 343 K CB -0.332 32.083 32.500 -0.142 0.000 0.716 343 K HN 0.356 nan 8.250 nan 0.000 0.439 344 S N -0.890 114.800 115.700 -0.017 0.000 2.561 344 S HA 0.532 5.002 4.470 -0.000 0.000 0.303 344 S C -1.547 173.038 174.600 -0.025 0.000 1.110 344 S CA -0.755 57.350 58.200 -0.159 0.000 1.034 344 S CB 1.720 64.849 63.200 -0.119 0.000 1.010 344 S HN 0.251 nan 8.310 nan 0.000 0.482 345 A N 6.396 129.204 122.820 -0.019 0.000 2.842 345 A HA 0.563 4.883 4.320 -0.000 0.000 0.339 345 A C -1.740 175.882 177.584 0.064 0.000 1.177 345 A CA -1.225 50.889 52.037 0.127 0.000 0.797 345 A CB 0.440 19.621 19.000 0.302 0.000 1.094 345 A HN 0.667 nan 8.150 nan 0.000 0.474 346 P HA -0.071 nan 4.420 nan 0.000 0.221 346 P C 1.392 178.715 177.300 0.039 0.000 1.150 346 P CA 1.656 64.760 63.100 0.007 0.000 0.800 346 P CB 0.187 31.880 31.700 -0.013 0.000 0.787 347 G N -0.202 108.633 108.800 0.057 0.000 2.813 347 G HA2 0.024 3.984 3.960 -0.000 0.000 0.209 347 G HA3 0.024 3.984 3.960 -0.000 0.000 0.209 347 G C 0.501 175.514 174.900 0.188 0.000 1.150 347 G CA -0.155 45.011 45.100 0.109 0.000 0.785 347 G HN 0.244 nan 8.290 nan 0.000 0.535 348 L N 0.631 121.924 121.223 0.116 0.000 2.416 348 L HA 0.684 5.024 4.340 -0.000 0.000 0.272 348 L C 0.009 176.923 176.870 0.074 0.000 1.161 348 L CA -0.409 54.476 54.840 0.074 0.000 0.845 348 L CB 0.802 42.899 42.059 0.062 0.000 1.119 348 L HN 0.010 nan 8.230 nan 0.000 0.464 349 R N 2.871 123.367 120.500 -0.006 0.000 2.771 349 R HA 0.680 5.020 4.340 -0.000 0.000 0.274 349 R C -1.690 174.371 176.300 -0.398 0.000 0.987 349 R CA -0.314 55.691 56.100 -0.158 0.000 0.908 349 R CB 1.790 32.060 30.300 -0.049 0.000 1.213 349 R HN 0.755 nan 8.270 nan 0.000 0.468 350 C N 2.939 121.949 119.300 -0.484 0.000 2.381 350 C HA 0.488 4.948 4.460 -0.000 0.000 0.328 350 C C -1.356 173.426 174.990 -0.347 0.000 1.190 350 C CA -0.811 57.989 59.018 -0.364 0.000 1.369 350 C CB 0.250 27.909 27.740 -0.135 0.000 2.029 350 C HN 0.758 nan 8.230 nan 0.000 0.448 351 Y N 2.152 122.464 120.300 0.019 0.000 2.388 351 Y HA 0.410 4.960 4.550 -0.000 0.000 0.328 351 Y C 0.296 176.220 175.900 0.041 0.000 0.963 351 Y CA -0.595 57.530 58.100 0.042 0.000 1.240 351 Y CB 0.921 39.411 38.460 0.050 0.000 1.118 351 Y HN 0.535 nan 8.280 nan 0.000 0.484 352 K N 4.297 124.819 120.400 0.204 0.000 2.234 352 K HA 0.525 4.845 4.320 -0.000 0.000 0.277 352 K C -1.662 175.031 176.600 0.155 0.000 1.038 352 K CA -0.794 55.579 56.287 0.144 0.000 0.888 352 K CB 0.877 33.446 32.500 0.116 0.000 1.091 352 K HN 0.622 nan 8.250 nan 0.000 0.467 353 L N 3.798 125.084 121.223 0.105 0.000 2.356 353 L HA 0.537 4.876 4.340 -0.000 0.000 0.277 353 L C -1.368 175.531 176.870 0.049 0.000 0.996 353 L CA 0.227 55.117 54.840 0.082 0.000 0.822 353 L CB 1.702 43.784 42.059 0.039 0.000 1.256 353 L HN 0.820 nan 8.230 nan 0.000 0.413 354 S N 2.688 118.409 115.700 0.036 0.000 2.656 354 S HA 0.493 4.963 4.470 -0.000 0.000 0.273 354 S C 0.440 175.006 174.600 -0.057 0.000 1.168 354 S CA -0.985 57.217 58.200 0.004 0.000 0.817 354 S CB 1.447 64.644 63.200 -0.005 0.000 1.146 354 S HN 0.577 nan 8.310 nan 0.000 0.475 355 K N 0.110 120.475 120.400 -0.058 0.000 2.009 355 K HA -0.034 4.286 4.320 -0.000 0.000 0.210 355 K C 1.004 177.480 176.600 -0.208 0.000 1.049 355 K CA 1.276 57.501 56.287 -0.104 0.000 0.929 355 K CB -0.051 32.408 32.500 -0.068 0.000 0.714 355 K HN 0.454 nan 8.250 nan 0.000 0.440 356 R N -0.792 119.596 120.500 -0.187 0.000 2.828 356 R HA 0.210 4.550 4.340 -0.000 0.000 0.264 356 R C 0.684 176.844 176.300 -0.233 0.000 1.022 356 R CA -0.453 55.501 56.100 -0.243 0.000 1.021 356 R CB 0.784 31.031 30.300 -0.090 0.000 1.163 356 R HN -0.102 nan 8.270 nan 0.000 0.494 357 F N 0.051 120.012 119.950 0.019 0.000 2.059 357 F HA -0.015 4.512 4.527 -0.000 0.000 0.289 357 F C 0.697 176.504 175.800 0.012 0.000 1.128 357 F CA 0.514 58.526 58.000 0.021 0.000 1.181 357 F CB -0.009 39.004 39.000 0.021 0.000 1.012 357 F HN 0.413 nan 8.300 nan 0.000 0.473 358 D N 0.567 121.091 120.400 0.207 0.000 2.339 358 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 358 D C -0.099 176.234 176.300 0.054 0.000 1.115 358 D CA -0.200 53.865 54.000 0.109 0.000 0.917 358 D CB 0.363 41.210 40.800 0.078 0.000 1.192 358 D HN 0.076 nan 8.370 nan 0.000 0.428 359 Q N 0.642 120.461 119.800 0.033 0.000 2.394 359 Q HA -0.262 4.078 4.340 -0.000 0.000 0.369 359 Q C -1.276 174.719 176.000 -0.008 0.000 1.312 359 Q CA 0.829 56.634 55.803 0.002 0.000 1.155 359 Q CB -0.507 28.234 28.738 0.004 0.000 1.311 359 Q HN 0.415 nan 8.270 nan 0.000 0.315 360 D N 0.926 121.313 120.400 -0.022 0.000 2.602 360 D HA 0.465 5.105 4.640 -0.000 0.000 0.236 360 D C -1.261 175.010 176.300 -0.049 0.000 1.209 360 D CA -0.693 53.291 54.000 -0.026 0.000 0.831 360 D CB 1.130 41.921 40.800 -0.015 0.000 1.478 360 D HN 0.223 nan 8.370 nan 0.000 0.438 361 I N 1.624 122.169 120.570 -0.042 0.000 2.315 361 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 361 I C 0.515 176.613 176.117 -0.030 0.000 1.006 361 I CA -0.459 60.811 61.300 -0.050 0.000 1.265 361 I CB 1.226 39.204 38.000 -0.037 0.000 1.387 361 I HN 0.265 nan 8.210 nan 0.000 0.475 362 S N 4.584 120.265 115.700 -0.031 0.000 2.498 362 S HA 0.373 4.843 4.470 -0.000 0.000 0.281 362 S C 1.103 175.693 174.600 -0.017 0.000 1.265 362 S CA -0.215 57.979 58.200 -0.010 0.000 1.071 362 S CB 1.260 64.462 63.200 0.002 0.000 0.894 362 S HN 0.753 nan 8.310 nan 0.000 0.491 363 A N 4.133 126.944 122.820 -0.014 0.000 1.935 363 A HA 0.366 4.685 4.320 -0.000 0.000 0.214 363 A C 0.726 178.269 177.584 -0.069 0.000 1.178 363 A CA 0.574 52.592 52.037 -0.032 0.000 0.640 363 A CB -0.241 18.756 19.000 -0.004 0.000 0.825 363 A HN 0.865 nan 8.150 nan 0.000 0.447 364 V N -1.652 118.223 119.914 -0.065 0.000 2.604 364 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 364 V C -0.766 175.344 176.094 0.028 0.000 1.043 364 V CA -0.873 61.388 62.300 -0.065 0.000 0.888 364 V CB 1.001 32.736 31.823 -0.148 0.000 0.995 364 V HN 0.298 nan 8.190 nan 0.000 0.429 365 C N 3.605 122.966 119.300 0.103 0.000 2.789 365 C HA 0.781 5.241 4.460 -0.000 0.000 0.367 365 C C 0.313 175.368 174.990 0.109 0.000 1.062 365 C CA -0.044 59.035 59.018 0.102 0.000 1.297 365 C CB -0.041 27.726 27.740 0.045 0.000 1.794 365 C HN 1.238 nan 8.230 nan 0.000 0.474 366 G N 3.909 112.732 108.800 0.039 0.000 2.470 366 G HA2 0.632 4.592 3.960 -0.000 0.000 0.320 366 G HA3 0.632 4.592 3.960 -0.000 0.000 0.320 366 G C -0.747 173.972 174.900 -0.302 0.000 1.245 366 G CA -0.259 44.628 45.100 -0.355 0.000 0.935 366 G HN 0.909 nan 8.290 nan 0.000 0.476 367 C N 2.806 121.847 119.300 -0.432 0.000 2.322 367 C HA 0.627 5.087 4.460 -0.000 0.000 0.324 367 C C -0.189 174.577 174.990 -0.373 0.000 1.249 367 C CA -0.792 58.023 59.018 -0.339 0.000 1.453 367 C CB -0.383 27.221 27.740 -0.226 0.000 2.145 367 C HN 0.588 nan 8.230 nan 0.000 0.466 368 L N 3.747 124.713 121.223 -0.428 0.000 2.329 368 L HA 0.611 4.951 4.340 -0.000 0.000 0.279 368 L C -0.127 176.431 176.870 -0.519 0.000 1.014 368 L CA 0.058 54.535 54.840 -0.604 0.000 0.814 368 L CB 1.001 42.410 42.059 -1.084 0.000 1.257 368 L HN 0.619 nan 8.230 nan 0.000 0.424 369 N N 3.323 121.824 118.700 -0.333 0.000 2.621 369 N HA 0.484 5.224 4.740 -0.000 0.000 0.271 369 N C -1.730 173.749 175.510 -0.053 0.000 1.181 369 N CA -0.245 52.749 53.050 -0.093 0.000 0.805 369 N CB 0.785 39.243 38.487 -0.049 0.000 1.351 369 N HN 0.478 nan 8.380 nan 0.000 0.539 370 L N 1.262 122.506 121.223 0.035 0.000 2.334 370 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 370 L C 0.130 176.958 176.870 -0.070 0.000 1.018 370 L CA -0.829 53.987 54.840 -0.039 0.000 0.811 370 L CB 1.987 43.988 42.059 -0.097 0.000 1.271 370 L HN 0.350 nan 8.230 nan 0.000 0.443 371 T N 2.556 117.055 114.554 -0.093 0.000 2.794 371 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 371 T C -0.103 174.525 174.700 -0.119 0.000 0.987 371 T CA -0.499 61.551 62.100 -0.084 0.000 0.993 371 T CB 1.464 70.303 68.868 -0.049 0.000 0.939 371 T HN 0.253 nan 8.240 nan 0.000 0.449 372 L N 2.409 123.566 121.223 -0.110 0.000 2.375 372 L HA 0.671 5.011 4.340 -0.000 0.000 0.268 372 L C 0.302 177.144 176.870 -0.046 0.000 1.058 372 L CA -0.929 53.855 54.840 -0.095 0.000 0.803 372 L CB 1.166 43.173 42.059 -0.087 0.000 1.212 372 L HN 0.468 nan 8.230 nan 0.000 0.451 373 K N 0.724 121.108 120.400 -0.027 0.000 3.157 373 K HA 0.453 4.773 4.320 -0.000 0.000 0.173 373 K C -0.044 176.556 176.600 0.001 0.000 1.127 373 K CA 0.588 56.868 56.287 -0.012 0.000 0.849 373 K CB 0.558 33.051 32.500 -0.011 0.000 1.038 373 K HN 0.784 nan 8.250 nan 0.000 0.603 374 G N 0.480 109.283 108.800 0.006 0.000 4.794 374 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.275 374 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.275 374 G C 0.509 175.430 174.900 0.036 0.000 1.648 374 G CA 0.585 45.695 45.100 0.018 0.000 1.154 374 G HN 0.946 nan 8.290 nan 0.000 0.680 375 S N -0.481 115.246 115.700 0.046 0.000 2.733 375 S HA 0.397 4.867 4.470 -0.000 0.000 0.270 375 S C 0.249 174.904 174.600 0.091 0.000 1.062 375 S CA 0.344 58.595 58.200 0.085 0.000 1.256 375 S CB 0.683 63.932 63.200 0.081 0.000 1.187 375 S HN 0.572 nan 8.310 nan 0.000 0.666 376 K N 2.237 122.666 120.400 0.049 0.000 2.297 376 K HA 0.437 4.757 4.320 -0.000 0.000 0.286 376 K C -0.266 176.342 176.600 0.013 0.000 1.053 376 K CA -0.339 55.971 56.287 0.038 0.000 0.940 376 K CB 1.106 33.618 32.500 0.021 0.000 1.019 376 K HN 0.391 nan 8.250 nan 0.000 0.475 377 I N 2.400 122.981 120.570 0.018 0.000 2.618 377 I HA -0.095 4.075 4.170 -0.000 0.000 0.284 377 I C 1.628 177.724 176.117 -0.034 0.000 1.146 377 I CA 0.472 61.756 61.300 -0.027 0.000 1.425 377 I CB 0.528 38.529 38.000 0.002 0.000 1.383 377 I HN 0.714 nan 8.210 nan 0.000 0.562 378 E N 2.866 123.035 120.200 -0.052 0.000 2.280 378 E HA 0.121 4.471 4.350 -0.000 0.000 0.197 378 E C -0.229 176.349 176.600 -0.037 0.000 0.913 378 E CA 0.382 56.760 56.400 -0.038 0.000 0.995 378 E CB 0.754 30.432 29.700 -0.037 0.000 0.991 378 E HN 0.626 nan 8.360 nan 0.000 0.484 379 T N 1.003 115.530 114.554 -0.044 0.000 2.930 379 T HA 0.559 4.909 4.350 -0.000 0.000 0.313 379 T C -1.012 173.663 174.700 -0.041 0.000 1.019 379 T CA -0.456 61.623 62.100 -0.035 0.000 1.004 379 T CB 1.421 70.274 68.868 -0.025 0.000 0.987 379 T HN 0.215 nan 8.240 nan 0.000 0.456 380 A N 3.925 126.722 122.820 -0.040 0.000 2.310 380 A HA 0.596 4.916 4.320 -0.000 0.000 0.300 380 A C 0.428 177.996 177.584 -0.027 0.000 1.269 380 A CA -0.510 51.502 52.037 -0.042 0.000 0.909 380 A CB 0.245 19.212 19.000 -0.055 0.000 1.144 380 A HN 0.597 nan 8.150 nan 0.000 0.540 381 R N 3.346 123.821 120.500 -0.042 0.000 2.477 381 R HA 0.342 4.682 4.340 -0.000 0.000 0.285 381 R C -1.451 174.804 176.300 -0.075 0.000 1.415 381 R CA -0.057 56.021 56.100 -0.037 0.000 1.446 381 R CB 0.529 30.809 30.300 -0.034 0.000 1.110 381 R HN 0.743 nan 8.270 nan 0.000 0.590 382 I N 1.582 122.130 120.570 -0.036 0.000 2.359 382 I HA 0.428 4.598 4.170 -0.000 0.000 0.284 382 I C 0.120 176.194 176.117 -0.071 0.000 1.018 382 I CA -0.611 60.639 61.300 -0.085 0.000 1.173 382 I CB 1.915 39.952 38.000 0.061 0.000 1.326 382 I HN 0.243 nan 8.210 nan 0.000 0.462 383 A N 6.410 129.110 122.820 -0.199 0.000 2.342 383 A HA 0.860 5.180 4.320 -0.000 0.000 0.323 383 A C -1.180 176.228 177.584 -0.293 0.000 1.125 383 A CA -0.359 51.610 52.037 -0.113 0.000 0.785 383 A CB 0.752 19.717 19.000 -0.059 0.000 1.221 383 A HN 0.543 nan 8.150 nan 0.000 0.463 384 F N 1.000 120.959 119.950 0.015 0.000 2.495 384 F HA 0.583 5.109 4.527 -0.000 0.000 0.327 384 F C 0.978 176.687 175.800 -0.151 0.000 1.103 384 F CA -0.248 57.684 58.000 -0.112 0.000 0.949 384 F CB 2.541 41.358 39.000 -0.305 0.000 1.142 384 F HN 0.725 nan 8.300 nan 0.000 0.457 385 G N 0.494 109.334 108.800 0.068 0.000 2.389 385 G HA2 0.443 4.403 3.960 -0.000 0.000 0.317 385 G HA3 0.443 4.403 3.960 -0.000 0.000 0.317 385 G C 0.704 175.572 174.900 -0.053 0.000 1.137 385 G CA -0.174 44.920 45.100 -0.010 0.000 0.870 385 G HN 1.204 nan 8.290 nan 0.000 0.496 386 G N 0.845 109.598 108.800 -0.078 0.000 2.180 386 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 386 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 386 G C 1.216 176.003 174.900 -0.189 0.000 0.989 386 G CA 1.016 46.055 45.100 -0.101 0.000 0.692 386 G HN 0.459 nan 8.290 nan 0.000 0.526 387 M N -0.428 118.979 119.600 -0.322 0.000 2.325 387 M HA 0.444 4.924 4.480 -0.000 0.000 0.265 387 M C 1.531 177.609 176.300 -0.370 0.000 1.094 387 M CA 1.589 56.536 55.300 -0.588 0.000 1.161 387 M CB -0.554 31.225 32.600 -1.369 0.000 1.358 387 M HN 0.703 nan 8.290 nan 0.000 0.446 388 A N -1.270 121.449 122.820 -0.169 0.000 2.435 388 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 388 A C 0.781 178.371 177.584 0.009 0.000 1.147 388 A CA -0.242 51.830 52.037 0.058 0.000 0.775 388 A CB 0.288 19.476 19.000 0.314 0.000 1.340 388 A HN 0.369 nan 8.150 nan 0.000 0.427 389 G N -0.702 108.096 108.800 -0.003 0.000 3.302 389 G HA2 0.418 4.378 3.960 -0.000 0.000 0.220 389 G HA3 0.418 4.378 3.960 -0.000 0.000 0.220 389 G C -0.147 174.856 174.900 0.172 0.000 1.297 389 G CA 0.958 46.033 45.100 -0.042 0.000 1.213 389 G HN 1.360 nan 8.290 nan 0.000 0.508 390 V N -0.344 119.648 119.914 0.130 0.000 3.106 390 V HA 0.398 4.518 4.120 -0.000 0.000 0.280 390 V C -2.581 173.533 176.094 0.033 0.000 1.525 390 V CA -1.699 60.675 62.300 0.122 0.000 0.999 390 V CB 3.211 35.134 31.823 0.167 0.000 1.186 390 V HN 0.065 nan 8.190 nan 0.000 0.448 391 P HA 0.364 nan 4.420 nan 0.000 0.280 391 P C -1.524 175.765 177.300 -0.019 0.000 1.300 391 P CA -0.089 62.932 63.100 -0.132 0.000 0.785 391 P CB 0.368 31.850 31.700 -0.363 0.000 0.874 392 K N 2.857 123.346 120.400 0.148 0.000 2.480 392 K HA 0.608 4.928 4.320 -0.000 0.000 0.258 392 K C -0.522 176.256 176.600 0.297 0.000 0.990 392 K CA -1.288 55.125 56.287 0.210 0.000 0.857 392 K CB 1.957 34.587 32.500 0.216 0.000 1.384 392 K HN 0.224 nan 8.250 nan 0.000 0.446 393 R N 0.466 121.092 120.500 0.210 0.000 2.297 393 R HA 0.418 4.758 4.340 -0.000 0.000 0.308 393 R C -0.208 176.211 176.300 0.197 0.000 1.029 393 R CA -0.606 55.614 56.100 0.200 0.000 0.929 393 R CB 1.059 31.428 30.300 0.115 0.000 1.046 393 R HN 0.679 nan 8.270 nan 0.000 0.461 394 A N 3.059 126.051 122.820 0.288 0.000 3.051 394 A HA 0.241 4.561 4.320 -0.000 0.000 0.275 394 A C 1.589 179.244 177.584 0.118 0.000 1.900 394 A CA 0.325 52.489 52.037 0.211 0.000 1.496 394 A CB -0.716 18.572 19.000 0.480 0.000 1.013 394 A HN 0.992 nan 8.150 nan 0.000 0.611 395 A N 2.006 124.835 122.820 0.015 0.000 1.881 395 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 395 A C 2.484 180.084 177.584 0.027 0.000 1.215 395 A CA 2.678 54.724 52.037 0.015 0.000 0.648 395 A CB -0.988 18.002 19.000 -0.018 0.000 0.832 395 A HN 1.435 nan 8.150 nan 0.000 0.455 396 A N -1.707 121.126 122.820 0.021 0.000 1.841 396 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 396 A C 2.098 179.738 177.584 0.093 0.000 1.195 396 A CA 1.612 53.673 52.037 0.041 0.000 0.611 396 A CB -0.884 18.131 19.000 0.026 0.000 0.835 396 A HN 0.824 nan 8.150 nan 0.000 0.443 397 F N 0.907 120.862 119.950 0.009 0.000 2.154 397 F HA -0.209 4.318 4.527 -0.000 0.000 0.301 397 F C 2.134 177.969 175.800 0.058 0.000 1.087 397 F CA 2.302 60.331 58.000 0.049 0.000 1.274 397 F CB -0.266 38.788 39.000 0.090 0.000 1.009 397 F HN 0.440 nan 8.300 nan 0.000 0.485 398 E N -0.065 120.161 120.200 0.043 0.000 2.031 398 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 398 E C 2.300 178.834 176.600 -0.110 0.000 0.994 398 E CA 1.111 57.481 56.400 -0.050 0.000 0.800 398 E CB -0.398 29.336 29.700 0.057 0.000 0.752 398 E HN 0.455 nan 8.360 nan 0.000 0.447 399 A N 0.711 123.497 122.820 -0.056 0.000 2.067 399 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 399 A C 2.237 179.775 177.584 -0.076 0.000 1.158 399 A CA 1.369 53.376 52.037 -0.051 0.000 0.661 399 A CB -0.439 18.548 19.000 -0.022 0.000 0.801 399 A HN 0.360 nan 8.150 nan 0.000 0.452 400 A N -0.759 121.995 122.820 -0.110 0.000 2.019 400 A HA 0.041 4.360 4.320 -0.000 0.000 0.219 400 A C 1.909 179.400 177.584 -0.154 0.000 1.164 400 A CA 1.526 53.493 52.037 -0.116 0.000 0.644 400 A CB -0.337 18.598 19.000 -0.109 0.000 0.805 400 A HN 0.391 nan 8.150 nan 0.000 0.449 401 L N -0.135 120.946 121.223 -0.237 0.000 2.162 401 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 401 L C 1.210 178.030 176.870 -0.083 0.000 1.086 401 L CA 0.564 55.292 54.840 -0.188 0.000 0.778 401 L CB -0.722 41.175 42.059 -0.269 0.000 0.928 401 L HN 0.581 nan 8.230 nan 0.000 0.446 402 I N -1.187 119.337 120.570 -0.077 0.000 2.752 402 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 402 I C 1.188 177.290 176.117 -0.026 0.000 1.197 402 I CA 0.420 61.694 61.300 -0.044 0.000 1.432 402 I CB -0.318 37.659 38.000 -0.039 0.000 1.359 402 I HN 0.361 nan 8.210 nan 0.000 0.571 403 G N 3.276 112.068 108.800 -0.014 0.000 2.182 403 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.248 403 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.248 403 G C -0.108 174.795 174.900 0.006 0.000 1.042 403 G CA 0.001 45.098 45.100 -0.004 0.000 0.775 403 G HN 0.857 nan 8.290 nan 0.000 0.501 404 Q N -0.862 118.947 119.800 0.015 0.000 2.544 404 Q HA 0.395 4.735 4.340 -0.000 0.000 0.291 404 Q C -1.036 175.004 176.000 0.066 0.000 1.068 404 Q CA -1.076 54.746 55.803 0.032 0.000 0.785 404 Q CB 1.371 30.123 28.738 0.024 0.000 1.481 404 Q HN 0.206 nan 8.270 nan 0.000 0.430 405 D N 0.887 121.332 120.400 0.074 0.000 2.423 405 D HA 0.032 4.672 4.640 -0.000 0.000 0.238 405 D C -0.664 175.749 176.300 0.189 0.000 1.142 405 D CA 0.410 54.474 54.000 0.107 0.000 0.884 405 D CB 0.319 41.160 40.800 0.069 0.000 1.199 405 D HN 0.252 nan 8.370 nan 0.000 0.438 406 F N 3.363 123.328 119.950 0.024 0.000 2.640 406 F HA 0.220 4.747 4.527 -0.000 0.000 0.331 406 F C 0.050 175.871 175.800 0.035 0.000 1.200 406 F CA -0.561 57.462 58.000 0.038 0.000 1.278 406 F CB -0.428 38.595 39.000 0.038 0.000 1.571 406 F HN 0.078 nan 8.300 nan 0.000 0.576 407 R N 1.065 121.512 120.500 -0.088 0.000 2.854 407 R HA 0.300 4.640 4.340 -0.000 0.000 0.271 407 R C 0.999 177.220 176.300 -0.132 0.000 0.996 407 R CA -0.877 55.136 56.100 -0.144 0.000 0.961 407 R CB 1.299 31.570 30.300 -0.048 0.000 1.182 407 R HN 0.283 nan 8.270 nan 0.000 0.479 408 E N 1.320 121.445 120.200 -0.125 0.000 2.118 408 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 408 E C 0.902 177.498 176.600 -0.007 0.000 0.992 408 E CA 1.917 58.277 56.400 -0.067 0.000 0.804 408 E CB 0.172 29.838 29.700 -0.057 0.000 0.741 408 E HN 0.591 nan 8.360 nan 0.000 0.458 409 D N -0.199 120.198 120.400 -0.005 0.000 2.097 409 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 409 D C 2.027 178.348 176.300 0.035 0.000 0.984 409 D CA 1.895 55.904 54.000 0.016 0.000 0.826 409 D CB -0.767 40.039 40.800 0.010 0.000 0.973 409 D HN 0.205 nan 8.370 nan 0.000 0.460 410 T N -0.320 114.255 114.554 0.034 0.000 2.857 410 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 410 T C 2.240 176.986 174.700 0.076 0.000 1.048 410 T CA 0.298 62.427 62.100 0.048 0.000 1.139 410 T CB -0.276 68.618 68.868 0.044 0.000 0.874 410 T HN 0.027 nan 8.240 nan 0.000 0.455 411 I N 2.385 123.011 120.570 0.092 0.000 2.252 411 I HA -0.034 4.136 4.170 -0.000 0.000 0.245 411 I C 3.135 179.379 176.117 0.210 0.000 1.102 411 I CA 1.300 62.703 61.300 0.172 0.000 1.385 411 I CB -1.609 36.497 38.000 0.177 0.000 1.064 411 I HN 0.367 nan 8.210 nan 0.000 0.414 412 A N 0.850 123.747 122.820 0.128 0.000 1.972 412 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 412 A C 2.490 180.142 177.584 0.113 0.000 1.169 412 A CA 1.724 53.827 52.037 0.109 0.000 0.635 412 A CB -0.560 18.478 19.000 0.062 0.000 0.810 412 A HN 0.423 nan 8.150 nan 0.000 0.446 413 A N -0.882 122.001 122.820 0.106 0.000 2.066 413 A HA 0.375 4.695 4.320 -0.000 0.000 0.218 413 A C 2.076 179.733 177.584 0.122 0.000 1.157 413 A CA 1.504 53.595 52.037 0.091 0.000 0.670 413 A CB -0.422 18.616 19.000 0.064 0.000 0.804 413 A HN 1.025 nan 8.150 nan 0.000 0.453 414 A N -0.937 121.999 122.820 0.194 0.000 2.348 414 A HA 0.451 4.771 4.320 -0.000 0.000 0.224 414 A C 1.670 179.534 177.584 0.467 0.000 1.227 414 A CA -0.068 52.127 52.037 0.265 0.000 0.885 414 A CB -0.308 18.776 19.000 0.140 0.000 0.933 414 A HN 0.374 nan 8.150 nan 0.000 0.506 415 L N 0.431 121.858 121.223 0.339 0.000 2.127 415 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 415 L C -0.414 176.473 176.870 0.028 0.000 1.089 415 L CA 1.336 56.245 54.840 0.116 0.000 0.757 415 L CB -1.138 40.952 42.059 0.051 0.000 0.899 415 L HN 0.291 nan 8.230 nan 0.000 0.434 416 P HA -0.153 nan 4.420 nan 0.000 0.223 416 P C 1.811 179.141 177.300 0.050 0.000 1.151 416 P CA 1.128 64.251 63.100 0.039 0.000 0.787 416 P CB 0.117 31.843 31.700 0.044 0.000 0.788 417 L N -1.029 120.265 121.223 0.118 0.000 2.265 417 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 417 L C 2.582 179.500 176.870 0.081 0.000 1.117 417 L CA 0.859 55.773 54.840 0.123 0.000 0.782 417 L CB -0.805 41.374 42.059 0.200 0.000 0.914 417 L HN -0.102 nan 8.230 nan 0.000 0.441 418 L N -0.809 120.433 121.223 0.032 0.000 2.141 418 L HA -0.159 4.180 4.340 -0.000 0.000 0.209 418 L C 2.620 179.475 176.870 -0.026 0.000 1.094 418 L CA 1.026 55.841 54.840 -0.041 0.000 0.763 418 L CB -0.577 41.374 42.059 -0.179 0.000 0.908 418 L HN 0.231 nan 8.230 nan 0.000 0.437 419 A N -0.967 121.839 122.820 -0.023 0.000 2.168 419 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 419 A C 2.078 179.649 177.584 -0.021 0.000 1.152 419 A CA 1.017 53.045 52.037 -0.014 0.000 0.716 419 A CB -0.208 18.783 19.000 -0.014 0.000 0.794 419 A HN 0.523 nan 8.150 nan 0.000 0.465 420 Q N -1.100 118.678 119.800 -0.037 0.000 2.378 420 Q HA -0.004 4.336 4.340 -0.000 0.000 0.216 420 Q C 0.705 176.631 176.000 -0.124 0.000 0.892 420 Q CA 0.305 56.076 55.803 -0.052 0.000 0.931 420 Q CB 0.255 28.977 28.738 -0.027 0.000 1.086 420 Q HN 0.486 nan 8.270 nan 0.000 0.528 421 D N 0.099 120.368 120.400 -0.217 0.000 2.123 421 D HA -0.009 4.631 4.640 -0.000 0.000 0.200 421 D C 0.077 175.909 176.300 -0.780 0.000 0.976 421 D CA 1.172 54.848 54.000 -0.541 0.000 0.831 421 D CB 0.337 40.700 40.800 -0.728 0.000 0.974 421 D HN 0.026 nan 8.370 nan 0.000 0.469 422 F N -1.057 118.854 119.950 -0.065 0.000 2.664 422 F HA 0.411 4.938 4.527 -0.000 0.000 0.329 422 F C -0.068 175.683 175.800 -0.081 0.000 1.090 422 F CA -1.052 56.899 58.000 -0.082 0.000 0.978 422 F CB 1.789 40.706 39.000 -0.137 0.000 1.378 422 F HN -0.435 nan 8.300 nan 0.000 0.495 423 T N -0.472 114.161 114.554 0.131 0.000 3.298 423 T HA 0.417 4.767 4.350 -0.000 0.000 0.318 423 T C -2.743 171.964 174.700 0.012 0.000 1.165 423 T CA -1.408 60.718 62.100 0.043 0.000 1.557 423 T CB 0.078 68.956 68.868 0.017 0.000 0.898 423 T HN 0.126 nan 8.240 nan 0.000 0.585 424 P HA 0.354 nan 4.420 nan 0.000 0.271 424 P C -0.526 176.740 177.300 -0.056 0.000 1.238 424 P CA -0.709 62.350 63.100 -0.068 0.000 0.794 424 P CB 0.554 32.179 31.700 -0.125 0.000 0.959 425 L N 0.339 121.521 121.223 -0.069 0.000 2.307 425 L HA 0.259 4.599 4.340 -0.000 0.000 0.282 425 L C 0.263 177.107 176.870 -0.043 0.000 1.051 425 L CA 0.306 55.111 54.840 -0.057 0.000 0.804 425 L CB 1.111 43.126 42.059 -0.073 0.000 1.197 425 L HN 0.254 nan 8.230 nan 0.000 0.431 426 S N 2.604 118.286 115.700 -0.030 0.000 2.452 426 S HA 0.510 4.980 4.470 -0.000 0.000 0.284 426 S C -0.579 174.010 174.600 -0.018 0.000 1.171 426 S CA -0.804 57.387 58.200 -0.016 0.000 1.064 426 S CB 0.448 63.642 63.200 -0.011 0.000 0.967 426 S HN 0.675 nan 8.310 nan 0.000 0.484 427 D N 2.247 122.639 120.400 -0.013 0.000 2.867 427 D HA 0.175 4.815 4.640 -0.000 0.000 0.308 427 D C 1.184 177.480 176.300 -0.006 0.000 1.202 427 D CA -0.779 53.214 54.000 -0.013 0.000 1.035 427 D CB -0.212 40.577 40.800 -0.017 0.000 1.427 427 D HN 0.357 nan 8.370 nan 0.000 0.570 428 M N -0.561 119.035 119.600 -0.007 0.000 2.460 428 M HA 0.071 4.550 4.480 -0.000 0.000 0.263 428 M C 1.067 177.365 176.300 -0.004 0.000 1.071 428 M CA 1.221 56.517 55.300 -0.006 0.000 1.096 428 M CB -1.063 31.534 32.600 -0.005 0.000 1.408 428 M HN 0.326 nan 8.290 nan 0.000 0.463 429 R N 0.971 121.472 120.500 0.002 0.000 2.112 429 R HA 0.492 4.831 4.340 -0.000 0.000 0.216 429 R C 0.349 176.672 176.300 0.039 0.000 1.080 429 R CA 1.003 57.109 56.100 0.011 0.000 0.996 429 R CB 0.189 30.493 30.300 0.006 0.000 0.902 429 R HN 0.514 nan 8.270 nan 0.000 0.449 430 A N 0.502 123.351 122.820 0.047 0.000 2.583 430 A HA 0.294 4.614 4.320 -0.000 0.000 0.298 430 A C -0.605 177.025 177.584 0.076 0.000 1.055 430 A CA -0.759 51.346 52.037 0.112 0.000 0.714 430 A CB 0.976 20.114 19.000 0.229 0.000 1.277 430 A HN 0.162 nan 8.150 nan 0.000 0.406 431 S N 1.257 117.011 115.700 0.091 0.000 2.585 431 S HA 0.518 4.988 4.470 -0.000 0.000 0.273 431 S C 1.413 176.049 174.600 0.059 0.000 1.339 431 S CA 0.198 58.431 58.200 0.055 0.000 1.028 431 S CB 1.335 64.561 63.200 0.043 0.000 0.906 431 S HN 2.174 nan 8.310 nan 0.000 0.528 432 A N 3.314 126.142 122.820 0.014 0.000 1.865 432 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 432 A C 2.515 180.095 177.584 -0.007 0.000 1.191 432 A CA 2.154 54.182 52.037 -0.015 0.000 0.623 432 A CB -1.855 17.131 19.000 -0.022 0.000 0.826 432 A HN 1.571 nan 8.150 nan 0.000 0.444 433 A N -1.373 121.457 122.820 0.018 0.000 1.929 433 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 433 A C 2.213 179.831 177.584 0.056 0.000 1.211 433 A CA 2.295 54.349 52.037 0.028 0.000 0.657 433 A CB -0.988 18.035 19.000 0.038 0.000 0.827 433 A HN 0.933 nan 8.150 nan 0.000 0.462 434 Y N -0.225 120.045 120.300 -0.050 0.000 2.243 434 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 434 Y C 2.500 178.360 175.900 -0.066 0.000 1.124 434 Y CA 1.681 59.750 58.100 -0.051 0.000 1.159 434 Y CB -0.441 37.993 38.460 -0.044 0.000 1.008 434 Y HN 0.295 nan 8.280 nan 0.000 0.527 435 R N -0.394 119.987 120.500 -0.198 0.000 2.073 435 R HA -0.223 4.117 4.340 -0.000 0.000 0.234 435 R C 2.267 178.383 176.300 -0.307 0.000 1.134 435 R CA 1.979 57.898 56.100 -0.301 0.000 0.952 435 R CB -0.366 29.828 30.300 -0.176 0.000 0.850 435 R HN 0.448 nan 8.270 nan 0.000 0.433 436 M N 1.002 120.474 119.600 -0.214 0.000 2.067 436 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 436 M C 1.773 177.955 176.300 -0.197 0.000 1.069 436 M CA 1.855 57.033 55.300 -0.203 0.000 1.117 436 M CB -0.809 31.722 32.600 -0.114 0.000 1.334 436 M HN 0.161 nan 8.290 nan 0.000 0.407 437 N N -0.342 118.273 118.700 -0.142 0.000 2.061 437 N HA -0.169 4.570 4.740 -0.000 0.000 0.193 437 N C 1.451 176.875 175.510 -0.144 0.000 1.030 437 N CA 1.835 54.825 53.050 -0.101 0.000 0.856 437 N CB -0.142 38.335 38.487 -0.016 0.000 1.023 437 N HN 0.524 nan 8.380 nan 0.000 0.424 438 A N 0.154 122.818 122.820 -0.259 0.000 2.167 438 A HA 0.234 4.554 4.320 -0.000 0.000 0.214 438 A C 2.127 179.615 177.584 -0.159 0.000 1.151 438 A CA 1.055 52.942 52.037 -0.251 0.000 0.735 438 A CB -0.279 18.431 19.000 -0.483 0.000 0.802 438 A HN 0.466 nan 8.150 nan 0.000 0.467 439 A N -0.022 122.669 122.820 -0.216 0.000 1.929 439 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 439 A C 2.059 179.600 177.584 -0.072 0.000 1.176 439 A CA 1.344 53.249 52.037 -0.220 0.000 0.628 439 A CB -0.379 18.201 19.000 -0.701 0.000 0.816 439 A HN 0.650 nan 8.150 nan 0.000 0.444 440 Q N -0.403 119.317 119.800 -0.134 0.000 2.187 440 Q HA 0.115 4.455 4.340 -0.000 0.000 0.199 440 Q C 2.166 178.151 176.000 -0.025 0.000 0.957 440 Q CA 0.965 56.703 55.803 -0.108 0.000 0.857 440 Q CB -0.346 28.328 28.738 -0.107 0.000 0.929 440 Q HN 0.595 nan 8.270 nan 0.000 0.453 441 A N 0.958 123.761 122.820 -0.027 0.000 2.015 441 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 441 A C 2.009 179.587 177.584 -0.010 0.000 1.163 441 A CA 0.967 52.994 52.037 -0.016 0.000 0.646 441 A CB -0.365 18.615 19.000 -0.034 0.000 0.806 441 A HN 0.276 nan 8.150 nan 0.000 0.448 442 M N -0.908 118.712 119.600 0.033 0.000 2.349 442 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 442 M C 2.411 178.824 176.300 0.190 0.000 1.076 442 M CA 1.053 56.388 55.300 0.058 0.000 1.126 442 M CB -0.174 32.559 32.600 0.223 0.000 1.392 442 M HN 0.474 nan 8.290 nan 0.000 0.440 443 A N 0.514 123.453 122.820 0.198 0.000 1.897 443 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 443 A C 2.024 179.772 177.584 0.275 0.000 1.181 443 A CA 1.137 53.347 52.037 0.288 0.000 0.620 443 A CB -0.767 18.404 19.000 0.285 0.000 0.821 443 A HN 0.423 nan 8.150 nan 0.000 0.443 444 L N -0.641 120.675 121.223 0.154 0.000 2.083 444 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 444 L C 2.730 179.641 176.870 0.068 0.000 1.083 444 L CA 1.744 56.640 54.840 0.094 0.000 0.752 444 L CB -0.454 41.633 42.059 0.047 0.000 0.899 444 L HN 0.512 nan 8.230 nan 0.000 0.433 445 R N -0.619 119.908 120.500 0.045 0.000 2.092 445 R HA -0.245 4.095 4.340 -0.000 0.000 0.231 445 R C 2.456 178.834 176.300 0.130 0.000 1.119 445 R CA 1.580 57.668 56.100 -0.021 0.000 0.970 445 R CB -0.497 29.637 30.300 -0.275 0.000 0.864 445 R HN 0.274 nan 8.270 nan 0.000 0.440 446 Y N 0.936 121.341 120.300 0.175 0.000 2.224 446 Y HA -0.154 4.396 4.550 -0.000 0.000 0.289 446 Y C 1.934 177.978 175.900 0.240 0.000 1.146 446 Y CA 1.652 59.943 58.100 0.318 0.000 1.182 446 Y CB 0.006 38.697 38.460 0.385 0.000 0.983 446 Y HN -0.091 nan 8.280 nan 0.000 0.524 447 V N 0.289 120.282 119.914 0.131 0.000 2.515 447 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 447 V C 2.243 178.226 176.094 -0.185 0.000 1.058 447 V CA 2.058 64.218 62.300 -0.233 0.000 1.064 447 V CB -0.600 31.044 31.823 -0.299 0.000 0.675 447 V HN 0.291 nan 8.190 nan 0.000 0.461 448 R N -0.129 120.331 120.500 -0.067 0.000 2.075 448 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 448 R C 2.422 178.703 176.300 -0.032 0.000 1.114 448 R CA 1.247 57.316 56.100 -0.051 0.000 0.972 448 R CB -0.235 30.049 30.300 -0.027 0.000 0.869 448 R HN 0.556 nan 8.270 nan 0.000 0.437 449 E N 1.019 121.218 120.200 -0.002 0.000 2.051 449 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 449 E C 1.952 178.541 176.600 -0.020 0.000 0.991 449 E CA 0.942 57.353 56.400 0.019 0.000 0.799 449 E CB 0.057 29.821 29.700 0.106 0.000 0.748 449 E HN 0.254 nan 8.360 nan 0.000 0.449 450 L N 0.519 121.698 121.223 -0.072 0.000 2.362 450 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 450 L C 2.615 179.481 176.870 -0.005 0.000 1.134 450 L CA 0.553 55.364 54.840 -0.048 0.000 0.807 450 L CB -0.274 41.764 42.059 -0.035 0.000 0.927 450 L HN 0.141 nan 8.230 nan 0.000 0.447 451 S N -0.418 115.257 115.700 -0.041 0.000 2.387 451 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 451 S C 1.520 176.110 174.600 -0.018 0.000 1.026 451 S CA 1.400 59.578 58.200 -0.038 0.000 0.972 451 S CB 0.095 63.255 63.200 -0.067 0.000 0.814 451 S HN 0.609 nan 8.310 nan 0.000 0.477 452 G N 0.250 109.041 108.800 -0.016 0.000 2.227 452 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.168 452 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.168 452 G C -0.334 174.563 174.900 -0.006 0.000 1.006 452 G CA -0.139 44.957 45.100 -0.007 0.000 0.684 452 G HN 0.537 nan 8.290 nan 0.000 0.489 453 E N 0.453 120.647 120.200 -0.010 0.000 2.404 453 E HA 0.477 4.827 4.350 -0.000 0.000 0.261 453 E C 0.817 177.416 176.600 -0.001 0.000 1.074 453 E CA 0.220 56.615 56.400 -0.008 0.000 0.917 453 E CB 0.914 30.605 29.700 -0.014 0.000 0.965 453 E HN 0.577 nan 8.360 nan 0.000 0.433 454 A N 2.737 125.556 122.820 -0.001 0.000 2.475 454 A HA 0.184 4.503 4.320 -0.000 0.000 0.293 454 A C 0.555 178.139 177.584 0.001 0.000 1.252 454 A CA -0.265 51.773 52.037 0.002 0.000 0.920 454 A CB -0.116 18.885 19.000 0.001 0.000 1.125 454 A HN 0.431 nan 8.150 nan 0.000 0.528 455 V N 2.072 121.988 119.914 0.003 0.000 3.473 455 V HA 0.198 4.318 4.120 -0.000 0.000 0.253 455 V C 1.331 177.423 176.094 -0.002 0.000 1.340 455 V CA 0.694 62.991 62.300 -0.007 0.000 1.103 455 V CB -0.523 31.289 31.823 -0.017 0.000 0.881 455 V HN 0.896 nan 8.190 nan 0.000 0.451 456 A N 0.872 123.699 122.820 0.012 0.000 2.396 456 A HA 0.444 4.763 4.320 -0.000 0.000 0.279 456 A C 1.214 178.796 177.584 -0.005 0.000 1.165 456 A CA 0.587 52.632 52.037 0.013 0.000 0.824 456 A CB 0.967 19.981 19.000 0.023 0.000 1.100 456 A HN 0.244 nan 8.150 nan 0.000 0.516 457 V N 4.192 124.105 119.914 -0.003 0.000 2.453 457 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 457 V C 1.816 177.868 176.094 -0.069 0.000 1.048 457 V CA 1.987 64.290 62.300 0.006 0.000 1.049 457 V CB -0.540 31.341 31.823 0.097 0.000 0.672 457 V HN 0.840 nan 8.190 nan 0.000 0.457 458 L N -0.032 121.078 121.223 -0.188 0.000 2.291 458 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 458 L C 2.358 179.143 176.870 -0.141 0.000 1.120 458 L CA 1.417 56.089 54.840 -0.280 0.000 0.799 458 L CB -0.256 41.544 42.059 -0.431 0.000 0.925 458 L HN 0.421 nan 8.230 nan 0.000 0.446 459 E N -0.924 119.226 120.200 -0.084 0.000 2.479 459 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 459 E C 0.179 176.761 176.600 -0.030 0.000 1.049 459 E CA -0.268 56.102 56.400 -0.049 0.000 0.870 459 E CB 0.450 30.133 29.700 -0.029 0.000 0.944 459 E HN 0.178 nan 8.360 nan 0.000 0.492 460 V N 1.967 121.865 119.914 -0.028 0.000 2.924 460 V HA 0.029 4.149 4.120 -0.000 0.000 0.305 460 V C 0.435 176.523 176.094 -0.010 0.000 1.073 460 V CA 0.038 62.331 62.300 -0.012 0.000 1.098 460 V CB 0.876 32.698 31.823 -0.002 0.000 1.000 460 V HN 0.226 nan 8.190 nan 0.000 0.484 461 M N 4.771 124.368 119.600 -0.004 0.000 2.300 461 M HA 0.469 4.949 4.480 -0.000 0.000 0.348 461 M C -1.593 174.709 176.300 0.004 0.000 1.151 461 M CA -1.987 53.312 55.300 -0.001 0.000 1.046 461 M CB 0.622 33.221 32.600 -0.001 0.000 1.647 461 M HN 0.634 nan 8.290 nan 0.000 0.451 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.106 63.100 0.011 0.000 0.800 462 P CB 0.000 31.708 31.700 0.014 0.000 0.726