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 1mdl_1_A DATA FIRST_RESID 3 DATA SEQUENCE EVLITGLRTR AVNVPLAYPV HTAVGTVGTA PLVLIDLATS AGVVGHSYLF DATA SEQUENCE AYTPVALKSL KQLLDDMAAM IVNEPLAPVS LEAMLAKRFC LAGYTGLIRM DATA SEQUENCE AAAGIDMAAW DALGKVHETP LVKLLGANAR PVQAYDSHSL DGVKLATERA DATA SEQUENCE VTAAELGFRA VKTRIGYPAL DQDLAVVRSI RQAVGDDFGI MVDYNQSLDV DATA SEQUENCE PAAIKRSQAL QQEGVTWIEE PTLQHDYEGH QRIQSKLNVP VQMGENWLGP DATA SEQUENCE EEMFKALSIG ACRLAMPDAM KIGGVTGWIR ASALAQQFGI PMSSHLFQEI DATA SEQUENCE SAHLLAATPT AHWLERLDLA GSVIEPTLTF EGGNAVIPDL PGVGIIWREK DATA SEQUENCE EIGKYLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.584 176.600 -0.027 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 4 V N 3.855 123.747 119.914 -0.036 0.000 2.407 4 V HA 0.445 4.566 4.120 0.003 0.000 0.278 4 V C 0.070 176.138 176.094 -0.043 0.000 1.037 4 V CA -0.220 62.052 62.300 -0.048 0.000 0.900 4 V CB 1.133 32.913 31.823 -0.072 0.000 0.983 4 V HN 0.213 nan 8.190 nan 0.000 0.459 5 L N 5.194 126.396 121.223 -0.035 0.000 2.319 5 L HA 0.617 4.959 4.340 0.003 0.000 0.267 5 L C -0.369 176.486 176.870 -0.024 0.000 1.011 5 L CA -0.828 53.996 54.840 -0.027 0.000 0.818 5 L CB 2.376 44.425 42.059 -0.018 0.000 1.316 5 L HN 0.437 nan 8.230 nan 0.000 0.432 6 I N 0.880 121.440 120.570 -0.017 0.000 2.395 6 I HA 0.098 4.270 4.170 0.003 0.000 0.289 6 I C 0.930 177.049 176.117 0.003 0.000 1.023 6 I CA 0.173 61.469 61.300 -0.007 0.000 1.350 6 I CB 1.631 39.631 38.000 -0.001 0.000 1.409 6 I HN 0.754 nan 8.210 nan 0.000 0.507 7 T N 0.639 115.199 114.554 0.010 0.000 3.003 7 T HA 0.454 4.806 4.350 0.003 0.000 0.261 7 T C 0.372 175.085 174.700 0.023 0.000 1.003 7 T CA -0.147 61.961 62.100 0.013 0.000 0.917 7 T CB 0.613 69.488 68.868 0.010 0.000 1.084 7 T HN 0.783 nan 8.240 nan 0.000 0.522 8 G N 0.735 109.554 108.800 0.032 0.000 2.489 8 G HA2 0.514 4.476 3.960 0.003 0.000 0.291 8 G HA3 0.514 4.476 3.960 0.003 0.000 0.291 8 G C -2.655 172.279 174.900 0.056 0.000 1.487 8 G CA -0.867 44.259 45.100 0.042 0.000 0.795 8 G HN 0.425 nan 8.290 nan 0.000 0.513 9 L N 0.578 121.838 121.223 0.062 0.000 2.441 9 L HA 0.843 5.185 4.340 0.003 0.000 0.270 9 L C -0.191 176.724 176.870 0.074 0.000 0.973 9 L CA -0.681 54.205 54.840 0.076 0.000 0.842 9 L CB 1.722 43.825 42.059 0.074 0.000 1.239 9 L HN 0.777 nan 8.230 nan 0.000 0.406 10 R N 2.730 123.282 120.500 0.086 0.000 2.637 10 R HA 0.890 5.231 4.340 0.003 0.000 0.291 10 R C -1.301 175.038 176.300 0.066 0.000 0.963 10 R CA -0.074 56.066 56.100 0.066 0.000 0.901 10 R CB 1.813 32.152 30.300 0.064 0.000 1.160 10 R HN 0.717 nan 8.270 nan 0.000 0.457 11 T N 0.847 115.426 114.554 0.041 0.000 2.876 11 T HA 0.563 4.915 4.350 0.003 0.000 0.289 11 T C -0.498 174.198 174.700 -0.006 0.000 1.014 11 T CA -1.027 61.092 62.100 0.033 0.000 0.986 11 T CB 1.711 70.609 68.868 0.050 0.000 1.021 11 T HN 0.622 nan 8.240 nan 0.000 0.458 12 R N 0.977 121.453 120.500 -0.040 0.000 2.532 12 R HA 0.692 5.034 4.340 0.003 0.000 0.297 12 R C -0.858 175.411 176.300 -0.051 0.000 0.984 12 R CA -0.808 55.253 56.100 -0.066 0.000 0.884 12 R CB 2.251 32.462 30.300 -0.147 0.000 1.182 12 R HN 0.924 nan 8.270 nan 0.000 0.442 13 A N 3.387 126.194 122.820 -0.022 0.000 2.276 13 A HA 0.579 4.900 4.320 0.003 0.000 0.300 13 A C 0.027 177.609 177.584 -0.005 0.000 1.235 13 A CA -0.492 51.544 52.037 -0.002 0.000 0.867 13 A CB 0.480 19.487 19.000 0.012 0.000 1.137 13 A HN 0.481 nan 8.150 nan 0.000 0.527 14 V N 0.502 120.415 119.914 -0.002 0.000 3.126 14 V HA 0.627 4.749 4.120 0.003 0.000 0.314 14 V C -0.281 175.823 176.094 0.017 0.000 1.138 14 V CA -1.224 61.086 62.300 0.017 0.000 1.034 14 V CB 2.192 34.016 31.823 0.002 0.000 1.075 14 V HN 0.750 nan 8.190 nan 0.000 0.442 15 N N 1.476 120.195 118.700 0.032 0.000 2.626 15 N HA 0.483 5.225 4.740 0.003 0.000 0.249 15 N C -0.717 174.721 175.510 -0.121 0.000 1.021 15 N CA -0.054 52.990 53.050 -0.009 0.000 0.886 15 N CB 1.916 40.416 38.487 0.022 0.000 1.149 15 N HN 0.867 nan 8.380 nan 0.000 0.517 16 V N 1.287 121.061 119.914 -0.233 0.000 2.644 16 V HA 0.669 4.791 4.120 0.003 0.000 0.295 16 V C -2.416 173.463 176.094 -0.358 0.000 1.053 16 V CA -2.186 59.818 62.300 -0.493 0.000 0.987 16 V CB 1.239 32.786 31.823 -0.460 0.000 1.006 16 V HN 0.313 nan 8.190 nan 0.000 0.472 17 P HA 0.396 nan 4.420 nan 0.000 0.275 17 P C -0.762 176.424 177.300 -0.189 0.000 1.228 17 P CA -0.139 62.816 63.100 -0.242 0.000 0.786 17 P CB 0.540 32.115 31.700 -0.208 0.000 0.927 18 L N 1.621 122.771 121.223 -0.121 0.000 2.317 18 L HA 0.448 4.790 4.340 0.003 0.000 0.281 18 L C 1.590 178.414 176.870 -0.076 0.000 1.024 18 L CA -0.736 54.046 54.840 -0.097 0.000 0.810 18 L CB 1.460 43.484 42.059 -0.058 0.000 1.240 18 L HN 0.367 nan 8.230 nan 0.000 0.427 19 A N 2.851 125.615 122.820 -0.094 0.000 1.940 19 A HA -0.153 4.169 4.320 0.003 0.000 0.219 19 A C 0.449 177.962 177.584 -0.118 0.000 1.176 19 A CA 1.562 53.516 52.037 -0.138 0.000 0.631 19 A CB -0.226 18.652 19.000 -0.203 0.000 0.814 19 A HN 0.557 nan 8.150 nan 0.000 0.446 20 Y N 0.147 120.413 120.300 -0.056 0.000 2.712 20 Y HA 0.378 4.929 4.550 0.003 0.000 0.328 20 Y C -2.436 173.445 175.900 -0.032 0.000 0.995 20 Y CA -3.583 54.495 58.100 -0.037 0.000 1.283 20 Y CB 0.501 38.940 38.460 -0.034 0.000 1.092 20 Y HN 0.107 nan 8.280 nan 0.000 0.519 21 P HA -0.091 nan 4.420 nan 0.000 0.263 21 P C -0.295 177.000 177.300 -0.008 0.000 1.175 21 P CA 0.286 63.382 63.100 -0.006 0.000 0.761 21 P CB 0.887 32.545 31.700 -0.070 0.000 0.794 22 V N 4.981 124.867 119.914 -0.048 0.000 2.383 22 V HA 0.247 4.369 4.120 0.003 0.000 0.275 22 V C -0.327 175.728 176.094 -0.064 0.000 1.036 22 V CA -0.482 61.825 62.300 0.012 0.000 0.889 22 V CB -0.157 31.688 31.823 0.037 0.000 0.985 22 V HN 0.438 nan 8.190 nan 0.000 0.459 23 H N 4.250 123.326 119.070 0.010 0.000 2.562 23 H HA 0.685 5.243 4.556 0.003 0.000 0.352 23 H C 0.749 176.082 175.328 0.007 0.000 1.125 23 H CA 0.608 56.663 56.048 0.012 0.000 1.379 23 H CB 1.383 31.153 29.762 0.014 0.000 1.464 23 H HN 0.998 nan 8.280 nan 0.000 0.563 24 T N -1.875 112.742 114.554 0.106 0.000 2.778 24 T HA 0.592 4.944 4.350 0.003 0.000 0.293 24 T C 1.151 175.877 174.700 0.043 0.000 1.144 24 T CA -0.408 61.724 62.100 0.053 0.000 1.010 24 T CB 1.139 70.031 68.868 0.039 0.000 1.325 24 T HN 0.493 nan 8.240 nan 0.000 0.515 25 A N 0.449 123.277 122.820 0.015 0.000 1.902 25 A HA 0.085 4.407 4.320 0.003 0.000 0.217 25 A C 2.265 179.868 177.584 0.031 0.000 1.181 25 A CA 2.035 54.081 52.037 0.015 0.000 0.623 25 A CB -1.371 17.628 19.000 -0.002 0.000 0.818 25 A HN 0.770 nan 8.150 nan 0.000 0.443 26 V N -1.040 118.890 119.914 0.027 0.000 2.223 26 V HA 0.212 4.333 4.120 0.003 0.000 0.244 26 V C 1.555 177.665 176.094 0.027 0.000 1.045 26 V CA 1.645 63.960 62.300 0.025 0.000 1.000 26 V CB -1.311 30.524 31.823 0.021 0.000 0.635 26 V HN 0.916 nan 8.190 nan 0.000 0.445 27 G N -1.931 106.883 108.800 0.024 0.000 2.341 27 G HA2 0.368 4.330 3.960 0.003 0.000 0.299 27 G HA3 0.368 4.330 3.960 0.003 0.000 0.299 27 G C -1.082 173.805 174.900 -0.023 0.000 1.274 27 G CA -0.119 44.991 45.100 0.016 0.000 0.853 27 G HN 0.000 nan 8.290 nan 0.000 0.493 28 T N 0.430 114.938 114.554 -0.077 0.000 2.817 28 T HA 0.482 4.834 4.350 0.003 0.000 0.293 28 T C 0.015 174.637 174.700 -0.129 0.000 0.964 28 T CA 0.058 62.032 62.100 -0.210 0.000 1.085 28 T CB 1.225 69.894 68.868 -0.331 0.000 0.921 28 T HN 1.417 nan 8.240 nan 0.000 0.502 29 V N 2.996 122.838 119.914 -0.120 0.000 2.357 29 V HA 0.781 4.903 4.120 0.003 0.000 0.284 29 V C 0.666 176.723 176.094 -0.062 0.000 1.018 29 V CA -0.256 62.010 62.300 -0.056 0.000 0.841 29 V CB 1.070 32.889 31.823 -0.007 0.000 0.991 29 V HN 0.949 nan 8.190 nan 0.000 0.437 30 G N 4.215 112.984 108.800 -0.052 0.000 3.233 30 G HA2 0.394 4.356 3.960 0.003 0.000 0.234 30 G HA3 0.394 4.356 3.960 0.003 0.000 0.234 30 G C 0.442 175.313 174.900 -0.049 0.000 1.137 30 G CA 0.569 45.638 45.100 -0.052 0.000 0.763 30 G HN 1.120 nan 8.290 nan 0.000 0.549 31 T N -3.104 111.429 114.554 -0.034 0.000 2.896 31 T HA 0.739 5.091 4.350 0.003 0.000 0.297 31 T C -0.901 173.798 174.700 -0.002 0.000 1.108 31 T CA -0.494 61.578 62.100 -0.047 0.000 1.004 31 T CB 2.380 71.219 68.868 -0.047 0.000 1.159 31 T HN 0.493 nan 8.240 nan 0.000 0.499 32 A N 2.353 125.167 122.820 -0.010 0.000 2.331 32 A HA 0.820 5.142 4.320 0.003 0.000 0.320 32 A C -2.933 174.703 177.584 0.087 0.000 1.138 32 A CA -2.105 49.994 52.037 0.104 0.000 0.790 32 A CB 1.020 20.047 19.000 0.044 0.000 1.206 32 A HN 0.650 nan 8.150 nan 0.000 0.470 33 P HA 0.460 nan 4.420 nan 0.000 0.288 33 P C -0.964 176.412 177.300 0.127 0.000 1.363 33 P CA 0.169 63.312 63.100 0.073 0.000 0.837 33 P CB 0.447 32.156 31.700 0.016 0.000 0.981 34 L N 3.115 124.398 121.223 0.099 0.000 2.333 34 L HA 0.630 4.971 4.340 0.003 0.000 0.269 34 L C -0.102 176.833 176.870 0.107 0.000 1.010 34 L CA -1.388 53.540 54.840 0.147 0.000 0.818 34 L CB 2.320 44.427 42.059 0.081 0.000 1.306 34 L HN -0.016 nan 8.230 nan 0.000 0.430 35 V N 3.104 123.115 119.914 0.162 0.000 2.384 35 V HA 0.400 4.521 4.120 0.003 0.000 0.287 35 V C 0.019 176.206 176.094 0.154 0.000 1.020 35 V CA -0.499 61.872 62.300 0.117 0.000 0.850 35 V CB 1.629 33.522 31.823 0.118 0.000 0.987 35 V HN 0.460 nan 8.190 nan 0.000 0.436 36 L N 5.958 127.203 121.223 0.036 0.000 2.312 36 L HA 0.635 4.977 4.340 0.003 0.000 0.281 36 L C -0.455 176.483 176.870 0.114 0.000 1.070 36 L CA -0.280 54.570 54.840 0.016 0.000 0.805 36 L CB 1.151 42.887 42.059 -0.538 0.000 1.174 36 L HN 0.438 nan 8.230 nan 0.000 0.434 37 I N 1.774 122.533 120.570 0.316 0.000 2.569 37 I HA 0.346 4.517 4.170 0.003 0.000 0.296 37 I C -0.956 175.389 176.117 0.381 0.000 1.028 37 I CA -0.501 60.959 61.300 0.267 0.000 1.082 37 I CB 2.468 40.614 38.000 0.242 0.000 1.264 37 I HN 0.539 nan 8.210 nan 0.000 0.429 38 D N 5.990 126.565 120.400 0.291 0.000 2.492 38 D HA 0.384 5.025 4.640 0.003 0.000 0.248 38 D C -1.086 175.350 176.300 0.226 0.000 1.101 38 D CA -0.296 53.917 54.000 0.355 0.000 0.840 38 D CB 2.818 43.816 40.800 0.330 0.000 1.209 38 D HN 0.157 nan 8.370 nan 0.000 0.524 39 L N 2.400 123.740 121.223 0.195 0.000 2.277 39 L HA 0.586 4.928 4.340 0.003 0.000 0.284 39 L C -0.434 176.482 176.870 0.077 0.000 1.028 39 L CA -0.392 54.517 54.840 0.114 0.000 0.835 39 L CB 1.030 43.142 42.059 0.088 0.000 1.215 39 L HN 0.387 nan 8.230 nan 0.000 0.425 40 A N 3.198 126.058 122.820 0.067 0.000 2.302 40 A HA 0.779 5.100 4.320 0.003 0.000 0.285 40 A C 0.085 177.679 177.584 0.017 0.000 1.105 40 A CA 0.206 52.269 52.037 0.044 0.000 0.816 40 A CB 0.575 19.605 19.000 0.049 0.000 1.067 40 A HN 0.752 nan 8.150 nan 0.000 0.489 41 T N -2.241 112.313 114.554 -0.000 0.000 2.901 41 T HA 0.481 4.833 4.350 0.003 0.000 0.293 41 T C 0.855 175.545 174.700 -0.017 0.000 1.084 41 T CA 0.131 62.221 62.100 -0.016 0.000 1.008 41 T CB 1.152 69.997 68.868 -0.038 0.000 1.170 41 T HN 1.199 nan 8.240 nan 0.000 0.509 42 S N 0.249 115.936 115.700 -0.022 0.000 2.507 42 S HA 0.086 4.558 4.470 0.003 0.000 0.235 42 S C 1.879 176.464 174.600 -0.026 0.000 0.988 42 S CA 0.348 58.536 58.200 -0.019 0.000 0.944 42 S CB -0.714 62.475 63.200 -0.019 0.000 0.762 42 S HN 1.116 nan 8.310 nan 0.000 0.526 43 A N 0.680 123.477 122.820 -0.039 0.000 2.278 43 A HA 0.593 4.915 4.320 0.003 0.000 0.212 43 A C 1.726 179.286 177.584 -0.039 0.000 1.213 43 A CA 0.347 52.356 52.037 -0.046 0.000 0.840 43 A CB -1.160 17.797 19.000 -0.072 0.000 0.866 43 A HN 1.407 nan 8.150 nan 0.000 0.489 44 G N -1.305 107.479 108.800 -0.027 0.000 2.179 44 G HA2 -0.173 3.789 3.960 0.003 0.000 0.260 44 G HA3 -0.173 3.789 3.960 0.003 0.000 0.260 44 G C 0.439 175.323 174.900 -0.026 0.000 0.977 44 G CA 0.718 45.806 45.100 -0.019 0.000 0.641 44 G HN 1.813 nan 8.290 nan 0.000 0.533 45 V N -2.090 117.798 119.914 -0.042 0.000 2.769 45 V HA 0.923 5.044 4.120 0.003 0.000 0.312 45 V C 0.225 176.286 176.094 -0.055 0.000 1.058 45 V CA -1.152 61.113 62.300 -0.060 0.000 0.952 45 V CB 2.302 34.073 31.823 -0.087 0.000 1.019 45 V HN 0.605 nan 8.190 nan 0.000 0.445 46 V N 2.853 122.715 119.914 -0.085 0.000 2.448 46 V HA 0.776 4.898 4.120 0.003 0.000 0.295 46 V C 0.856 176.816 176.094 -0.223 0.000 1.025 46 V CA 0.203 62.463 62.300 -0.066 0.000 0.859 46 V CB 1.365 33.223 31.823 0.057 0.000 0.988 46 V HN 1.303 nan 8.190 nan 0.000 0.431 47 G N 2.768 111.506 108.800 -0.103 0.000 2.400 47 G HA2 0.618 4.580 3.960 0.003 0.000 0.301 47 G HA3 0.618 4.580 3.960 0.003 0.000 0.301 47 G C -0.850 174.064 174.900 0.024 0.000 1.154 47 G CA -0.237 44.788 45.100 -0.125 0.000 0.852 47 G HN 0.664 nan 8.290 nan 0.000 0.511 48 H N -0.525 118.545 119.070 -0.000 0.000 2.747 48 H HA 0.771 5.329 4.556 0.003 0.000 0.371 48 H C 0.120 175.493 175.328 0.075 0.000 1.161 48 H CA -0.632 55.442 56.048 0.044 0.000 1.167 48 H CB 2.093 31.681 29.762 -0.291 0.000 1.732 48 H HN 0.774 nan 8.280 nan 0.000 0.544 49 S N 0.763 116.695 115.700 0.386 0.000 2.643 49 S HA 0.654 5.126 4.470 0.003 0.000 0.270 49 S C -1.703 173.227 174.600 0.550 0.000 1.166 49 S CA -0.953 57.448 58.200 0.335 0.000 0.815 49 S CB 1.917 65.225 63.200 0.179 0.000 1.139 49 S HN 0.652 nan 8.310 nan 0.000 0.472 50 Y N -0.861 119.659 120.300 0.365 0.000 2.581 50 Y HA 0.873 5.425 4.550 0.003 0.000 0.345 50 Y C -1.636 174.496 175.900 0.387 0.000 1.036 50 Y CA -1.493 56.821 58.100 0.358 0.000 1.042 50 Y CB 1.059 39.723 38.460 0.340 0.000 1.289 50 Y HN 0.751 nan 8.280 nan 0.000 0.471 51 L N 2.881 124.398 121.223 0.489 0.000 2.354 51 L HA 0.486 4.828 4.340 0.003 0.000 0.269 51 L C -1.350 175.822 176.870 0.503 0.000 1.005 51 L CA -0.910 54.196 54.840 0.444 0.000 0.819 51 L CB 2.258 44.481 42.059 0.273 0.000 1.311 51 L HN 0.701 nan 8.230 nan 0.000 0.423 52 F N 1.501 121.617 119.950 0.276 0.000 2.420 52 F HA 0.559 5.088 4.527 0.002 0.000 0.342 52 F C 0.520 176.332 175.800 0.021 0.000 1.113 52 F CA -0.969 57.053 58.000 0.036 0.000 1.059 52 F CB 1.814 40.690 39.000 -0.207 0.000 1.128 52 F HN 0.473 nan 8.300 nan 0.000 0.475 53 A N 4.739 127.412 122.820 -0.244 0.000 2.308 53 A HA 0.218 4.540 4.320 0.003 0.000 0.217 53 A C 0.716 178.094 177.584 -0.344 0.000 1.216 53 A CA 0.513 52.444 52.037 -0.176 0.000 0.864 53 A CB -0.884 18.091 19.000 -0.043 0.000 0.902 53 A HN 1.000 nan 8.150 nan 0.000 0.499 54 Y N -1.465 118.042 120.300 -1.322 0.000 2.740 54 Y HA -0.291 4.261 4.550 0.003 0.000 0.482 54 Y C 1.069 176.726 175.900 -0.406 0.000 1.156 54 Y CA 1.838 59.358 58.100 -0.967 0.000 2.839 54 Y CB -1.517 36.665 38.460 -0.463 0.000 0.979 54 Y HN 0.465 nan 8.280 nan 0.000 0.561 55 T N 1.107 115.615 114.554 -0.077 0.000 2.893 55 T HA 0.480 4.832 4.350 0.003 0.000 0.293 55 T C -2.248 172.437 174.700 -0.024 0.000 1.027 55 T CA -1.628 60.455 62.100 -0.028 0.000 0.988 55 T CB 2.161 71.030 68.868 0.002 0.000 1.043 55 T HN -0.123 nan 8.240 nan 0.000 0.461 56 P HA -0.046 nan 4.420 nan 0.000 0.221 56 P C 1.607 178.908 177.300 0.003 0.000 1.145 56 P CA 0.561 63.661 63.100 0.001 0.000 0.795 56 P CB -0.026 31.678 31.700 0.007 0.000 0.775 57 V N 0.240 120.155 119.914 0.002 0.000 2.490 57 V HA -0.197 3.925 4.120 0.003 0.000 0.250 57 V C 2.333 178.429 176.094 0.004 0.000 1.061 57 V CA 2.258 64.560 62.300 0.003 0.000 1.064 57 V CB -1.427 30.397 31.823 0.001 0.000 0.670 57 V HN 0.158 nan 8.190 nan 0.000 0.461 58 A N -1.236 121.585 122.820 0.003 0.000 2.308 58 A HA 0.199 4.521 4.320 0.003 0.000 0.217 58 A C 1.826 179.419 177.584 0.016 0.000 1.216 58 A CA 0.281 52.323 52.037 0.009 0.000 0.864 58 A CB -0.103 18.903 19.000 0.010 0.000 0.902 58 A HN 0.425 nan 8.150 nan 0.000 0.499 59 L N 0.190 121.421 121.223 0.013 0.000 2.005 59 L HA -0.091 4.251 4.340 0.003 0.000 0.207 59 L C 2.165 179.050 176.870 0.025 0.000 1.072 59 L CA 2.178 57.031 54.840 0.021 0.000 0.744 59 L CB -0.397 41.672 42.059 0.017 0.000 0.895 59 L HN 0.287 nan 8.230 nan 0.000 0.433 60 K N -0.842 119.570 120.400 0.020 0.000 2.063 60 K HA -0.177 4.144 4.320 0.003 0.000 0.208 60 K C 2.340 178.954 176.600 0.023 0.000 1.048 60 K CA 1.538 57.837 56.287 0.021 0.000 0.928 60 K CB -0.469 32.041 32.500 0.017 0.000 0.713 60 K HN 0.449 nan 8.250 nan 0.000 0.442 61 S N 1.300 117.013 115.700 0.021 0.000 2.370 61 S HA -0.157 4.315 4.470 0.003 0.000 0.226 61 S C 1.973 176.589 174.600 0.027 0.000 1.033 61 S CA 0.977 59.190 58.200 0.022 0.000 1.011 61 S CB -0.198 63.012 63.200 0.018 0.000 0.852 61 S HN 0.229 nan 8.310 nan 0.000 0.457 62 L N 2.095 123.337 121.223 0.030 0.000 1.994 62 L HA -0.003 4.339 4.340 0.003 0.000 0.208 62 L C 2.410 179.306 176.870 0.043 0.000 1.071 62 L CA 2.469 57.332 54.840 0.038 0.000 0.745 62 L CB -0.966 41.125 42.059 0.053 0.000 0.892 62 L HN 0.381 nan 8.230 nan 0.000 0.431 63 K N -1.095 119.331 120.400 0.044 0.000 2.063 63 K HA -0.292 4.030 4.320 0.003 0.000 0.208 63 K C 2.239 178.864 176.600 0.041 0.000 1.048 63 K CA 1.801 58.114 56.287 0.044 0.000 0.928 63 K CB -0.224 32.297 32.500 0.035 0.000 0.713 63 K HN 0.372 nan 8.250 nan 0.000 0.442 64 Q N 0.779 120.601 119.800 0.036 0.000 2.124 64 Q HA -0.159 4.183 4.340 0.003 0.000 0.202 64 Q C 1.912 177.939 176.000 0.045 0.000 0.977 64 Q CA 1.480 57.306 55.803 0.037 0.000 0.850 64 Q CB -0.322 28.436 28.738 0.032 0.000 0.901 64 Q HN 0.407 nan 8.270 nan 0.000 0.429 65 L N -0.478 120.770 121.223 0.042 0.000 2.017 65 L HA -0.092 4.250 4.340 0.003 0.000 0.208 65 L C 2.016 178.921 176.870 0.057 0.000 1.073 65 L CA 1.651 56.518 54.840 0.045 0.000 0.745 65 L CB -0.649 41.422 42.059 0.021 0.000 0.894 65 L HN 0.386 nan 8.230 nan 0.000 0.432 66 L N -0.563 120.692 121.223 0.053 0.000 1.989 66 L HA -0.258 4.084 4.340 0.003 0.000 0.211 66 L C 2.300 179.213 176.870 0.071 0.000 1.071 66 L CA 1.640 56.520 54.840 0.066 0.000 0.749 66 L CB -0.752 41.348 42.059 0.068 0.000 0.890 66 L HN 0.308 nan 8.230 nan 0.000 0.431 67 D N -0.175 120.262 120.400 0.060 0.000 2.149 67 D HA -0.195 4.447 4.640 0.003 0.000 0.198 67 D C 1.744 178.080 176.300 0.061 0.000 0.990 67 D CA 1.223 55.257 54.000 0.056 0.000 0.839 67 D CB -0.263 40.564 40.800 0.045 0.000 0.948 67 D HN 0.326 nan 8.370 nan 0.000 0.460 68 D N -0.422 120.018 120.400 0.067 0.000 2.269 68 D HA -0.031 4.611 4.640 0.003 0.000 0.208 68 D C 1.846 178.205 176.300 0.099 0.000 0.963 68 D CA 0.481 54.526 54.000 0.076 0.000 0.864 68 D CB -0.052 40.795 40.800 0.077 0.000 0.936 68 D HN 0.338 nan 8.370 nan 0.000 0.505 69 M N -0.104 119.566 119.600 0.116 0.000 2.502 69 M HA 0.194 4.676 4.480 0.003 0.000 0.243 69 M C 2.086 178.453 176.300 0.112 0.000 1.130 69 M CA 0.038 55.428 55.300 0.152 0.000 1.055 69 M CB 0.330 33.052 32.600 0.203 0.000 1.457 69 M HN -0.128 nan 8.290 nan 0.000 0.488 70 A N 1.274 124.146 122.820 0.086 0.000 1.986 70 A HA -0.139 4.183 4.320 0.003 0.000 0.220 70 A C 2.435 180.054 177.584 0.059 0.000 1.171 70 A CA 2.089 54.168 52.037 0.071 0.000 0.640 70 A CB -0.780 18.256 19.000 0.060 0.000 0.811 70 A HN 0.516 nan 8.150 nan 0.000 0.451 71 A N 0.151 123.004 122.820 0.055 0.000 1.972 71 A HA -0.122 4.200 4.320 0.003 0.000 0.219 71 A C 2.184 179.789 177.584 0.036 0.000 1.169 71 A CA 1.779 53.840 52.037 0.040 0.000 0.635 71 A CB -0.672 18.350 19.000 0.036 0.000 0.810 71 A HN 0.712 nan 8.150 nan 0.000 0.446 72 M N -0.513 119.116 119.600 0.049 0.000 2.419 72 M HA 0.154 4.636 4.480 0.003 0.000 0.264 72 M C 1.864 178.187 176.300 0.038 0.000 1.082 72 M CA 1.360 56.682 55.300 0.036 0.000 1.119 72 M CB -0.571 32.050 32.600 0.036 0.000 1.398 72 M HN 0.559 nan 8.290 nan 0.000 0.453 73 I N -1.875 118.725 120.570 0.050 0.000 3.854 73 I HA 0.226 4.398 4.170 0.003 0.000 0.312 73 I C 0.289 176.423 176.117 0.028 0.000 1.273 73 I CA -0.311 61.014 61.300 0.041 0.000 1.298 73 I CB 0.271 38.305 38.000 0.057 0.000 1.071 73 I HN -0.138 nan 8.210 nan 0.000 0.428 74 V N 4.175 124.107 119.914 0.029 0.000 2.585 74 V HA 0.043 4.164 4.120 0.003 0.000 0.296 74 V C 0.603 176.704 176.094 0.012 0.000 1.035 74 V CA 0.917 63.230 62.300 0.021 0.000 1.084 74 V CB -0.018 31.820 31.823 0.025 0.000 0.953 74 V HN 0.776 nan 8.190 nan 0.000 0.483 75 N N 1.288 119.992 118.700 0.006 0.000 2.984 75 N HA -0.140 4.602 4.740 0.003 0.000 0.227 75 N C 0.064 175.571 175.510 -0.005 0.000 0.903 75 N CA 1.210 54.260 53.050 0.000 0.000 0.995 75 N CB -0.527 37.960 38.487 0.001 0.000 1.065 75 N HN 0.776 nan 8.380 nan 0.000 0.585 76 E N 0.244 120.441 120.200 -0.005 0.000 2.283 76 E HA 0.397 4.748 4.350 0.003 0.000 0.267 76 E C -2.262 174.326 176.600 -0.020 0.000 1.045 76 E CA -1.595 54.799 56.400 -0.011 0.000 0.884 76 E CB 0.414 30.110 29.700 -0.006 0.000 1.106 76 E HN 0.074 nan 8.360 nan 0.000 0.408 77 P HA 0.068 nan 4.420 nan 0.000 0.274 77 P C -0.126 177.141 177.300 -0.054 0.000 1.231 77 P CA -0.472 62.605 63.100 -0.037 0.000 0.790 77 P CB 0.408 32.086 31.700 -0.037 0.000 0.951 78 L N 2.183 123.364 121.223 -0.069 0.000 2.382 78 L HA 0.420 4.762 4.340 0.003 0.000 0.259 78 L C -0.330 176.452 176.870 -0.147 0.000 1.291 78 L CA 0.175 54.954 54.840 -0.101 0.000 1.176 78 L CB -1.578 40.420 42.059 -0.101 0.000 1.373 78 L HN 0.341 nan 8.230 nan 0.000 0.426 79 A N 5.544 128.273 122.820 -0.152 0.000 2.815 79 A HA 0.583 4.905 4.320 0.003 0.000 0.318 79 A C -1.894 175.568 177.584 -0.203 0.000 1.186 79 A CA -0.895 51.028 52.037 -0.191 0.000 0.754 79 A CB 0.465 19.400 19.000 -0.109 0.000 1.151 79 A HN 0.487 nan 8.150 nan 0.000 0.452 80 P HA -0.197 nan 4.420 nan 0.000 0.216 80 P C 1.651 178.908 177.300 -0.071 0.000 1.154 80 P CA 1.511 64.437 63.100 -0.290 0.000 0.865 80 P CB 0.134 31.370 31.700 -0.774 0.000 0.789 81 V N -0.191 119.696 119.914 -0.046 0.000 2.343 81 V HA -0.198 3.923 4.120 0.003 0.000 0.247 81 V C 2.534 178.652 176.094 0.040 0.000 1.051 81 V CA 2.381 64.725 62.300 0.074 0.000 1.036 81 V CB -1.408 30.480 31.823 0.109 0.000 0.654 81 V HN 0.166 nan 8.190 nan 0.000 0.451 82 S N -0.271 115.427 115.700 -0.003 0.000 2.387 82 S HA -0.096 4.375 4.470 0.003 0.000 0.226 82 S C 1.848 176.450 174.600 0.003 0.000 1.026 82 S CA 1.078 59.277 58.200 -0.002 0.000 0.972 82 S CB -0.301 62.887 63.200 -0.020 0.000 0.814 82 S HN 0.375 nan 8.310 nan 0.000 0.477 83 L N 2.276 123.497 121.223 -0.003 0.000 2.042 83 L HA -0.084 4.258 4.340 0.003 0.000 0.210 83 L C 2.520 179.424 176.870 0.056 0.000 1.076 83 L CA 1.704 56.555 54.840 0.018 0.000 0.749 83 L CB -0.566 41.499 42.059 0.009 0.000 0.893 83 L HN 0.183 nan 8.230 nan 0.000 0.432 84 E N -0.131 120.120 120.200 0.085 0.000 2.110 84 E HA -0.212 4.140 4.350 0.003 0.000 0.193 84 E C 2.039 178.696 176.600 0.095 0.000 0.988 84 E CA 1.379 57.865 56.400 0.143 0.000 0.804 84 E CB -0.080 29.729 29.700 0.180 0.000 0.745 84 E HN 0.516 nan 8.360 nan 0.000 0.458 85 A N 1.280 124.132 122.820 0.053 0.000 1.969 85 A HA -0.100 4.222 4.320 0.003 0.000 0.218 85 A C 2.274 179.836 177.584 -0.037 0.000 1.169 85 A CA 1.574 53.616 52.037 0.008 0.000 0.635 85 A CB -0.550 18.455 19.000 0.008 0.000 0.810 85 A HN 0.374 nan 8.150 nan 0.000 0.445 86 M N -0.403 119.186 119.600 -0.017 0.000 2.200 86 M HA -0.020 4.461 4.480 0.003 0.000 0.265 86 M C 1.760 178.026 176.300 -0.056 0.000 1.066 86 M CA 1.505 56.782 55.300 -0.037 0.000 1.127 86 M CB -0.487 32.102 32.600 -0.018 0.000 1.379 86 M HN 0.431 nan 8.290 nan 0.000 0.420 87 L N 0.141 121.362 121.223 -0.004 0.000 2.072 87 L HA -0.078 4.263 4.340 0.003 0.000 0.205 87 L C 2.752 179.495 176.870 -0.211 0.000 1.079 87 L CA 0.991 55.872 54.840 0.069 0.000 0.752 87 L CB -1.029 41.193 42.059 0.271 0.000 0.906 87 L HN 0.320 nan 8.230 nan 0.000 0.436 88 A N 0.297 122.783 122.820 -0.556 0.000 1.978 88 A HA -0.266 4.056 4.320 0.003 0.000 0.220 88 A C 2.355 179.652 177.584 -0.479 0.000 1.170 88 A CA 2.073 53.431 52.037 -1.130 0.000 0.636 88 A CB -0.392 18.224 19.000 -0.640 0.000 0.810 88 A HN 0.335 nan 8.150 nan 0.000 0.448 89 K N -0.975 119.266 120.400 -0.264 0.000 2.167 89 K HA -0.035 4.287 4.320 0.003 0.000 0.203 89 K C 2.115 178.602 176.600 -0.189 0.000 1.052 89 K CA 0.593 56.777 56.287 -0.172 0.000 0.956 89 K CB -0.030 32.398 32.500 -0.119 0.000 0.735 89 K HN 0.221 nan 8.250 nan 0.000 0.451 90 R N -0.283 120.064 120.500 -0.255 0.000 2.115 90 R HA -0.057 4.285 4.340 0.003 0.000 0.230 90 R C 1.198 177.163 176.300 -0.560 0.000 1.111 90 R CA 1.039 56.882 56.100 -0.428 0.000 0.976 90 R CB -0.246 29.670 30.300 -0.640 0.000 0.870 90 R HN 0.220 nan 8.270 nan 0.000 0.445 91 F N 0.191 120.089 119.950 -0.087 0.000 2.645 91 F HA 0.041 4.570 4.527 0.002 0.000 0.300 91 F C 1.985 177.781 175.800 -0.007 0.000 1.115 91 F CA -0.492 57.502 58.000 -0.009 0.000 1.355 91 F CB -0.651 38.410 39.000 0.101 0.000 1.026 91 F HN 0.076 nan 8.300 nan 0.000 0.536 92 C N -1.093 118.219 119.300 0.020 0.000 2.419 92 C HA -0.091 4.370 4.460 0.003 0.000 0.281 92 C C 2.212 177.243 174.990 0.069 0.000 1.336 92 C CA 0.508 59.550 59.018 0.041 0.000 1.770 92 C CB -1.512 26.223 27.740 -0.008 0.000 1.929 92 C HN 0.529 nan 8.230 nan 0.000 0.509 93 L N 1.287 122.542 121.223 0.054 0.000 2.253 93 L HA 0.224 4.566 4.340 0.003 0.000 0.205 93 L C 3.123 180.048 176.870 0.091 0.000 1.078 93 L CA 1.070 55.943 54.840 0.056 0.000 0.805 93 L CB -0.941 41.134 42.059 0.026 0.000 0.963 93 L HN 0.262 nan 8.230 nan 0.000 0.459 94 A N 0.494 123.397 122.820 0.138 0.000 1.930 94 A HA 0.258 4.580 4.320 0.003 0.000 0.217 94 A C 1.325 179.002 177.584 0.156 0.000 1.175 94 A CA 1.306 53.441 52.037 0.164 0.000 0.627 94 A CB -0.558 18.598 19.000 0.260 0.000 0.815 94 A HN 0.519 nan 8.150 nan 0.000 0.443 95 G N -2.453 106.465 108.800 0.197 0.000 2.781 95 G HA2 0.052 4.013 3.960 0.003 0.000 0.468 95 G HA3 0.052 4.013 3.960 0.003 0.000 0.468 95 G C -0.629 174.406 174.900 0.225 0.000 1.186 95 G CA -0.287 44.913 45.100 0.167 0.000 1.220 95 G HN 0.582 nan 8.290 nan 0.000 0.564 96 Y N 2.952 123.310 120.300 0.098 0.000 2.623 96 Y HA 0.589 5.140 4.550 0.002 0.000 0.341 96 Y C 0.791 176.711 175.900 0.034 0.000 1.292 96 Y CA 0.635 58.780 58.100 0.076 0.000 1.840 96 Y CB 0.103 38.631 38.460 0.114 0.000 1.865 96 Y HN 0.811 nan 8.280 nan 0.000 0.440 97 T N 0.611 115.138 114.554 -0.046 0.000 2.653 97 T HA 0.557 4.908 4.350 0.003 0.000 0.306 97 T C 0.346 174.999 174.700 -0.078 0.000 1.426 97 T CA 0.150 62.196 62.100 -0.090 0.000 1.008 97 T CB 0.343 69.207 68.868 -0.006 0.000 1.692 97 T HN 0.886 nan 8.240 nan 0.000 0.483 98 G N 0.807 109.575 108.800 -0.054 0.000 2.594 98 G HA2 -0.247 3.715 3.960 0.003 0.000 0.297 98 G HA3 -0.247 3.715 3.960 0.003 0.000 0.297 98 G C 1.113 175.980 174.900 -0.054 0.000 1.273 98 G CA 0.601 45.674 45.100 -0.045 0.000 0.974 98 G HN 1.092 nan 8.290 nan 0.000 0.552 99 L N 0.018 121.216 121.223 -0.042 0.000 2.021 99 L HA -0.179 4.162 4.340 0.003 0.000 0.215 99 L C 3.103 179.923 176.870 -0.083 0.000 1.074 99 L CA 2.141 56.960 54.840 -0.036 0.000 0.760 99 L CB -0.752 41.294 42.059 -0.022 0.000 0.889 99 L HN 0.547 nan 8.230 nan 0.000 0.433 100 I N -0.566 119.920 120.570 -0.139 0.000 2.208 100 I HA -0.304 3.868 4.170 0.003 0.000 0.245 100 I C 2.844 178.807 176.117 -0.256 0.000 1.097 100 I CA 1.131 62.267 61.300 -0.273 0.000 1.363 100 I CB -0.334 37.441 38.000 -0.375 0.000 1.051 100 I HN 0.241 nan 8.210 nan 0.000 0.413 101 R N 1.069 121.419 120.500 -0.250 0.000 2.092 101 R HA -0.087 4.255 4.340 0.003 0.000 0.231 101 R C 2.181 178.376 176.300 -0.176 0.000 1.119 101 R CA 1.643 57.531 56.100 -0.353 0.000 0.970 101 R CB -0.444 29.647 30.300 -0.349 0.000 0.864 101 R HN 0.269 nan 8.270 nan 0.000 0.440 102 M N -0.750 118.796 119.600 -0.090 0.000 2.117 102 M HA -0.125 4.357 4.480 0.003 0.000 0.262 102 M C 2.187 178.487 176.300 -0.000 0.000 1.065 102 M CA 1.943 57.237 55.300 -0.010 0.000 1.114 102 M CB -0.321 32.308 32.600 0.048 0.000 1.361 102 M HN 0.276 nan 8.290 nan 0.000 0.408 103 A N 0.395 123.202 122.820 -0.022 0.000 1.858 103 A HA -0.093 4.228 4.320 0.003 0.000 0.216 103 A C 2.356 179.952 177.584 0.020 0.000 1.190 103 A CA 1.992 54.031 52.037 0.003 0.000 0.617 103 A CB -1.087 17.897 19.000 -0.027 0.000 0.827 103 A HN 0.503 nan 8.150 nan 0.000 0.443 104 A N -0.319 122.502 122.820 0.001 0.000 1.978 104 A HA 0.132 4.454 4.320 0.003 0.000 0.220 104 A C 2.410 180.039 177.584 0.076 0.000 1.170 104 A CA 2.088 54.172 52.037 0.077 0.000 0.636 104 A CB -0.852 18.242 19.000 0.157 0.000 0.810 104 A HN 1.093 nan 8.150 nan 0.000 0.448 105 A N -0.645 122.192 122.820 0.027 0.000 2.014 105 A HA 0.225 4.546 4.320 0.003 0.000 0.218 105 A C 2.311 179.907 177.584 0.020 0.000 1.163 105 A CA 1.614 53.661 52.037 0.018 0.000 0.652 105 A CB -1.103 17.876 19.000 -0.034 0.000 0.808 105 A HN 0.646 nan 8.150 nan 0.000 0.449 106 G N 0.372 109.194 108.800 0.036 0.000 2.404 106 G HA2 -0.177 3.784 3.960 0.003 0.000 0.215 106 G HA3 -0.177 3.784 3.960 0.003 0.000 0.215 106 G C 1.504 176.458 174.900 0.089 0.000 1.174 106 G CA 1.108 46.246 45.100 0.063 0.000 0.780 106 G HN 0.459 nan 8.290 nan 0.000 0.537 107 I N 0.927 121.553 120.570 0.094 0.000 2.208 107 I HA -0.185 3.987 4.170 0.003 0.000 0.245 107 I C 2.424 178.602 176.117 0.102 0.000 1.097 107 I CA 1.628 62.987 61.300 0.098 0.000 1.363 107 I CB -0.273 37.786 38.000 0.098 0.000 1.051 107 I HN 0.174 nan 8.210 nan 0.000 0.413 108 D N 0.953 121.425 120.400 0.120 0.000 2.092 108 D HA -0.221 4.421 4.640 0.003 0.000 0.193 108 D C 2.348 178.789 176.300 0.236 0.000 0.994 108 D CA 1.697 55.807 54.000 0.182 0.000 0.828 108 D CB -0.007 40.925 40.800 0.221 0.000 0.963 108 D HN 0.170 nan 8.370 nan 0.000 0.450 109 M N -0.096 119.595 119.600 0.152 0.000 2.159 109 M HA -0.113 4.369 4.480 0.003 0.000 0.263 109 M C 2.327 178.703 176.300 0.128 0.000 1.063 109 M CA 1.422 56.794 55.300 0.120 0.000 1.110 109 M CB -0.253 32.348 32.600 0.002 0.000 1.374 109 M HN 0.140 nan 8.290 nan 0.000 0.411 110 A N 0.309 123.199 122.820 0.117 0.000 1.930 110 A HA 0.041 4.363 4.320 0.003 0.000 0.217 110 A C 2.371 179.999 177.584 0.073 0.000 1.175 110 A CA 1.647 53.750 52.037 0.109 0.000 0.627 110 A CB -0.756 18.325 19.000 0.135 0.000 0.815 110 A HN 0.478 nan 8.150 nan 0.000 0.443 111 A N -1.304 121.552 122.820 0.060 0.000 1.933 111 A HA -0.141 4.180 4.320 0.003 0.000 0.218 111 A C 1.952 179.502 177.584 -0.057 0.000 1.175 111 A CA 1.336 53.356 52.037 -0.028 0.000 0.628 111 A CB -0.848 18.096 19.000 -0.093 0.000 0.814 111 A HN 0.732 nan 8.150 nan 0.000 0.444 112 W N 0.016 121.304 121.300 -0.020 0.000 2.388 112 W HA -0.070 4.592 4.660 0.003 0.000 0.294 112 W C 1.997 178.477 176.519 -0.065 0.000 1.212 112 W CA 1.278 58.602 57.345 -0.035 0.000 1.271 112 W CB -0.304 29.128 29.460 -0.046 0.000 1.126 112 W HN 0.584 nan 8.180 nan 0.000 0.535 113 D N -0.014 120.462 120.400 0.127 0.000 2.104 113 D HA -0.229 4.413 4.640 0.003 0.000 0.194 113 D C 2.180 178.457 176.300 -0.038 0.000 0.994 113 D CA 2.259 56.261 54.000 0.003 0.000 0.830 113 D CB -0.382 40.394 40.800 -0.039 0.000 0.959 113 D HN -0.008 nan 8.370 nan 0.000 0.452 114 A N -0.251 122.538 122.820 -0.050 0.000 1.933 114 A HA -0.091 4.230 4.320 0.003 0.000 0.218 114 A C 2.159 179.696 177.584 -0.078 0.000 1.175 114 A CA 1.235 53.222 52.037 -0.083 0.000 0.628 114 A CB -0.852 18.102 19.000 -0.077 0.000 0.814 114 A HN 0.398 nan 8.150 nan 0.000 0.444 115 L N -0.043 121.150 121.223 -0.050 0.000 2.056 115 L HA -0.004 4.338 4.340 0.003 0.000 0.207 115 L C 2.471 179.374 176.870 0.055 0.000 1.078 115 L CA 2.127 56.948 54.840 -0.031 0.000 0.749 115 L CB -1.025 40.983 42.059 -0.084 0.000 0.901 115 L HN 0.321 nan 8.230 nan 0.000 0.433 116 G N -1.104 107.747 108.800 0.085 0.000 2.422 116 G HA2 -0.265 3.697 3.960 0.003 0.000 0.218 116 G HA3 -0.265 3.697 3.960 0.003 0.000 0.218 116 G C 1.718 176.634 174.900 0.026 0.000 1.146 116 G CA 0.805 45.959 45.100 0.090 0.000 0.769 116 G HN 0.373 nan 8.290 nan 0.000 0.547 117 K N -0.192 120.186 120.400 -0.037 0.000 2.103 117 K HA 0.074 4.395 4.320 0.003 0.000 0.204 117 K C 2.529 179.070 176.600 -0.097 0.000 1.052 117 K CA 0.590 56.836 56.287 -0.068 0.000 0.945 117 K CB -0.183 32.256 32.500 -0.102 0.000 0.722 117 K HN 0.167 nan 8.250 nan 0.000 0.443 118 V N 1.123 120.936 119.914 -0.168 0.000 2.332 118 V HA -0.229 3.893 4.120 0.003 0.000 0.248 118 V C 1.565 177.463 176.094 -0.326 0.000 1.055 118 V CA 1.626 63.752 62.300 -0.289 0.000 1.038 118 V CB -0.449 31.108 31.823 -0.443 0.000 0.651 118 V HN 0.386 nan 8.190 nan 0.000 0.450 119 H N -0.310 118.754 119.070 -0.010 0.000 2.524 119 H HA 0.212 4.770 4.556 0.003 0.000 0.280 119 H C 0.707 176.036 175.328 0.001 0.000 1.018 119 H CA -0.047 56.000 56.048 -0.000 0.000 1.165 119 H CB -0.311 29.458 29.762 0.011 0.000 1.411 119 H HN 0.592 nan 8.280 nan 0.000 0.569 120 E N 1.000 121.230 120.200 0.051 0.000 2.238 120 E HA -0.194 4.158 4.350 0.003 0.000 0.219 120 E C -0.144 176.488 176.600 0.054 0.000 1.275 120 E CA 0.707 57.128 56.400 0.035 0.000 0.714 120 E CB -1.140 28.575 29.700 0.026 0.000 1.154 120 E HN 0.240 nan 8.360 nan 0.000 0.363 121 T N -0.464 114.134 114.554 0.073 0.000 2.909 121 T HA 0.458 4.810 4.350 0.003 0.000 0.299 121 T C -2.764 171.977 174.700 0.069 0.000 1.073 121 T CA -2.237 59.905 62.100 0.070 0.000 0.999 121 T CB 1.752 70.671 68.868 0.084 0.000 1.098 121 T HN -0.214 nan 8.240 nan 0.000 0.477 122 P HA 0.112 nan 4.420 nan 0.000 0.269 122 P C 0.887 178.258 177.300 0.118 0.000 1.209 122 P CA -0.471 62.704 63.100 0.125 0.000 0.776 122 P CB 0.448 32.249 31.700 0.168 0.000 0.876 123 L N 5.230 126.479 121.223 0.043 0.000 2.012 123 L HA -0.169 4.173 4.340 0.003 0.000 0.210 123 L C 2.212 179.141 176.870 0.098 0.000 1.073 123 L CA 1.851 56.681 54.840 -0.017 0.000 0.748 123 L CB -1.374 40.464 42.059 -0.368 0.000 0.891 123 L HN 0.214 nan 8.230 nan 0.000 0.431 124 V N -0.168 119.944 119.914 0.329 0.000 2.324 124 V HA -0.369 3.753 4.120 0.003 0.000 0.250 124 V C 2.599 178.727 176.094 0.057 0.000 1.060 124 V CA 2.465 64.850 62.300 0.142 0.000 1.042 124 V CB -0.424 31.431 31.823 0.053 0.000 0.650 124 V HN 0.645 nan 8.190 nan 0.000 0.450 125 K N -0.749 119.691 120.400 0.067 0.000 2.228 125 K HA -0.043 4.279 4.320 0.003 0.000 0.202 125 K C 1.937 178.562 176.600 0.042 0.000 1.051 125 K CA 1.239 57.550 56.287 0.040 0.000 0.960 125 K CB -0.216 32.305 32.500 0.035 0.000 0.743 125 K HN 0.421 nan 8.250 nan 0.000 0.458 126 L N 1.030 122.291 121.223 0.065 0.000 2.201 126 L HA -0.080 4.261 4.340 0.003 0.000 0.212 126 L C 1.553 178.469 176.870 0.076 0.000 1.105 126 L CA 1.283 56.174 54.840 0.085 0.000 0.775 126 L CB -0.126 42.030 42.059 0.162 0.000 0.913 126 L HN 0.043 nan 8.230 nan 0.000 0.440 127 L N 0.013 121.251 121.223 0.024 0.000 2.552 127 L HA 0.282 4.624 4.340 0.003 0.000 0.227 127 L C 1.694 178.564 176.870 0.001 0.000 1.146 127 L CA 1.038 55.864 54.840 -0.025 0.000 0.858 127 L CB -1.184 40.817 42.059 -0.097 0.000 0.969 127 L HN 0.488 nan 8.230 nan 0.000 0.451 128 G N -1.630 107.178 108.800 0.012 0.000 2.144 128 G HA2 -0.067 3.895 3.960 0.003 0.000 0.218 128 G HA3 -0.067 3.895 3.960 0.003 0.000 0.218 128 G C 0.346 175.249 174.900 0.006 0.000 0.988 128 G CA 0.170 45.276 45.100 0.011 0.000 0.659 128 G HN 0.673 nan 8.290 nan 0.000 0.522 129 A N -0.605 122.217 122.820 0.004 0.000 2.387 129 A HA 0.847 5.168 4.320 0.003 0.000 0.303 129 A C -0.054 177.526 177.584 -0.006 0.000 1.145 129 A CA -0.694 51.343 52.037 -0.000 0.000 0.801 129 A CB 0.948 19.947 19.000 -0.001 0.000 1.342 129 A HN 0.202 nan 8.150 nan 0.000 0.440 130 N N 0.200 118.892 118.700 -0.013 0.000 2.508 130 N HA 0.517 5.258 4.740 0.003 0.000 0.285 130 N C -0.029 175.457 175.510 -0.039 0.000 1.144 130 N CA 0.102 53.139 53.050 -0.022 0.000 0.978 130 N CB 1.558 40.033 38.487 -0.021 0.000 1.180 130 N HN 0.816 nan 8.380 nan 0.000 0.484 131 A N 1.551 124.338 122.820 -0.055 0.000 2.440 131 A HA 0.414 4.735 4.320 0.003 0.000 0.251 131 A C 0.294 177.832 177.584 -0.078 0.000 1.089 131 A CA -0.168 51.814 52.037 -0.090 0.000 0.779 131 A CB 0.094 19.029 19.000 -0.109 0.000 1.022 131 A HN 0.782 nan 8.150 nan 0.000 0.492 132 R N 1.818 122.267 120.500 -0.085 0.000 2.698 132 R HA 0.662 5.003 4.340 0.003 0.000 0.275 132 R C -3.285 172.966 176.300 -0.082 0.000 1.001 132 R CA -1.873 54.185 56.100 -0.069 0.000 0.896 132 R CB 0.759 31.030 30.300 -0.048 0.000 1.218 132 R HN 0.380 nan 8.270 nan 0.000 0.462 133 P HA 0.083 nan 4.420 nan 0.000 0.269 133 P C -0.768 176.494 177.300 -0.063 0.000 1.209 133 P CA -0.507 62.544 63.100 -0.081 0.000 0.776 133 P CB 0.701 32.359 31.700 -0.069 0.000 0.876 134 V N 2.995 122.879 119.914 -0.051 0.000 2.409 134 V HA 0.204 4.326 4.120 0.003 0.000 0.291 134 V C 0.509 176.608 176.094 0.009 0.000 1.020 134 V CA -0.851 61.437 62.300 -0.021 0.000 0.848 134 V CB 0.976 32.806 31.823 0.012 0.000 0.990 134 V HN 0.621 nan 8.190 nan 0.000 0.430 135 Q N 3.564 123.318 119.800 -0.076 0.000 2.304 135 Q HA 0.451 4.793 4.340 0.003 0.000 0.301 135 Q C -0.149 175.973 176.000 0.204 0.000 1.063 135 Q CA 0.232 55.990 55.803 -0.075 0.000 0.947 135 Q CB 0.605 29.027 28.738 -0.527 0.000 1.201 135 Q HN 0.879 nan 8.270 nan 0.000 0.389 136 A N 2.883 125.991 122.820 0.479 0.000 2.454 136 A HA 0.701 5.023 4.320 0.003 0.000 0.302 136 A C -1.585 176.387 177.584 0.646 0.000 1.079 136 A CA -0.911 51.479 52.037 0.589 0.000 0.731 136 A CB 1.180 20.559 19.000 0.631 0.000 1.299 136 A HN 0.772 nan 8.150 nan 0.000 0.413 137 Y N -0.645 119.778 120.300 0.204 0.000 2.524 137 Y HA 0.727 5.278 4.550 0.003 0.000 0.344 137 Y C -0.682 174.953 175.900 -0.443 0.000 1.012 137 Y CA -1.451 56.532 58.100 -0.195 0.000 1.068 137 Y CB 1.240 39.357 38.460 -0.572 0.000 1.249 137 Y HN 0.503 nan 8.280 nan 0.000 0.468 138 D N 1.502 121.525 120.400 -0.628 0.000 2.295 138 D HA 0.203 4.845 4.640 0.003 0.000 0.248 138 D C -0.894 174.990 176.300 -0.694 0.000 1.154 138 D CA 0.140 53.640 54.000 -0.834 0.000 0.857 138 D CB 1.427 41.650 40.800 -0.961 0.000 1.117 138 D HN 0.591 nan 8.370 nan 0.000 0.468 139 S N 3.246 118.637 115.700 -0.515 0.000 2.430 139 S HA 0.279 4.751 4.470 0.003 0.000 0.289 139 S C -0.358 174.081 174.600 -0.267 0.000 1.143 139 S CA -0.406 57.603 58.200 -0.317 0.000 1.067 139 S CB 0.035 63.136 63.200 -0.165 0.000 0.964 139 S HN 0.473 nan 8.310 nan 0.000 0.485 140 H N 1.584 120.529 119.070 -0.210 0.000 2.889 140 H HA 0.650 5.208 4.556 0.003 0.000 0.279 140 H C 0.726 175.970 175.328 -0.141 0.000 1.553 140 H CA -1.031 54.853 56.048 -0.274 0.000 1.593 140 H CB 1.166 30.739 29.762 -0.316 0.000 1.718 140 H HN 0.658 nan 8.280 nan 0.000 0.901 141 S N -0.130 115.597 115.700 0.044 0.000 2.921 141 S HA 0.272 4.744 4.470 0.003 0.000 0.315 141 S C -0.564 174.049 174.600 0.022 0.000 1.087 141 S CA -0.916 57.309 58.200 0.042 0.000 0.877 141 S CB 0.492 63.748 63.200 0.095 0.000 1.340 141 S HN 0.362 nan 8.310 nan 0.000 0.622 142 L N 2.076 123.314 121.223 0.025 0.000 2.384 142 L HA 0.371 4.713 4.340 0.003 0.000 0.258 142 L C -0.353 176.553 176.870 0.059 0.000 1.266 142 L CA 0.179 55.010 54.840 -0.016 0.000 1.162 142 L CB -0.790 41.208 42.059 -0.101 0.000 1.375 142 L HN 0.532 nan 8.230 nan 0.000 0.420 143 D N 2.401 122.817 120.400 0.028 0.000 2.360 143 D HA 0.256 4.897 4.640 0.003 0.000 0.210 143 D C 1.091 177.345 176.300 -0.078 0.000 1.047 143 D CA 0.906 54.831 54.000 -0.125 0.000 0.854 143 D CB 0.340 41.031 40.800 -0.181 0.000 0.936 143 D HN 0.565 nan 8.370 nan 0.000 0.514 144 G N 0.268 109.114 108.800 0.076 0.000 2.733 144 G HA2 -0.250 3.712 3.960 0.003 0.000 0.686 144 G HA3 -0.250 3.712 3.960 0.003 0.000 0.686 144 G C 0.908 175.753 174.900 -0.091 0.000 1.373 144 G CA -0.433 44.644 45.100 -0.039 0.000 0.838 144 G HN 0.034 nan 8.290 nan 0.000 0.588 145 V N 1.468 121.299 119.914 -0.139 0.000 2.255 145 V HA -0.213 3.908 4.120 0.003 0.000 0.247 145 V C 2.992 179.029 176.094 -0.094 0.000 1.051 145 V CA 3.084 65.314 62.300 -0.117 0.000 1.018 145 V CB -0.662 31.087 31.823 -0.123 0.000 0.641 145 V HN 0.901 nan 8.190 nan 0.000 0.445 146 K N -0.452 119.893 120.400 -0.090 0.000 2.002 146 K HA -0.209 4.112 4.320 0.003 0.000 0.209 146 K C 2.148 178.694 176.600 -0.089 0.000 1.048 146 K CA 1.865 58.104 56.287 -0.080 0.000 0.930 146 K CB -0.276 32.183 32.500 -0.069 0.000 0.714 146 K HN 0.314 nan 8.250 nan 0.000 0.438 147 L N 0.769 121.926 121.223 -0.111 0.000 2.156 147 L HA 0.015 4.357 4.340 0.003 0.000 0.208 147 L C 2.100 178.881 176.870 -0.148 0.000 1.095 147 L CA 1.786 56.543 54.840 -0.138 0.000 0.770 147 L CB -0.497 41.438 42.059 -0.206 0.000 0.914 147 L HN 0.245 nan 8.230 nan 0.000 0.439 148 A N -1.555 121.193 122.820 -0.120 0.000 1.930 148 A HA -0.168 4.154 4.320 0.003 0.000 0.217 148 A C 2.232 179.769 177.584 -0.079 0.000 1.175 148 A CA 2.153 54.134 52.037 -0.092 0.000 0.627 148 A CB -1.058 17.917 19.000 -0.042 0.000 0.815 148 A HN 0.485 nan 8.150 nan 0.000 0.443 149 T N -0.030 114.476 114.554 -0.080 0.000 2.777 149 T HA -0.112 4.240 4.350 0.003 0.000 0.266 149 T C 1.749 176.402 174.700 -0.078 0.000 1.040 149 T CA 1.522 63.575 62.100 -0.078 0.000 1.141 149 T CB -0.256 68.567 68.868 -0.076 0.000 0.868 149 T HN 0.644 nan 8.240 nan 0.000 0.444 150 E N 1.048 121.200 120.200 -0.080 0.000 2.058 150 E HA -0.143 4.208 4.350 0.003 0.000 0.194 150 E C 2.543 179.101 176.600 -0.070 0.000 0.997 150 E CA 1.007 57.366 56.400 -0.068 0.000 0.801 150 E CB -0.131 29.532 29.700 -0.062 0.000 0.746 150 E HN 0.385 nan 8.360 nan 0.000 0.450 151 R N 0.166 120.583 120.500 -0.138 0.000 2.115 151 R HA -0.052 4.290 4.340 0.003 0.000 0.230 151 R C 2.281 178.538 176.300 -0.071 0.000 1.111 151 R CA 0.923 56.871 56.100 -0.254 0.000 0.976 151 R CB -0.163 29.709 30.300 -0.714 0.000 0.870 151 R HN 0.111 nan 8.270 nan 0.000 0.445 152 A N 0.587 123.410 122.820 0.005 0.000 1.897 152 A HA -0.062 4.260 4.320 0.003 0.000 0.215 152 A C 2.299 179.877 177.584 -0.010 0.000 1.181 152 A CA 0.936 53.013 52.037 0.068 0.000 0.620 152 A CB -0.363 18.611 19.000 -0.043 0.000 0.821 152 A HN 0.087 nan 8.150 nan 0.000 0.443 153 V N 0.036 119.919 119.914 -0.052 0.000 2.343 153 V HA -0.236 3.885 4.120 0.003 0.000 0.247 153 V C 2.756 178.863 176.094 0.021 0.000 1.051 153 V CA 2.506 64.773 62.300 -0.055 0.000 1.036 153 V CB -1.193 30.595 31.823 -0.058 0.000 0.654 153 V HN 0.615 nan 8.190 nan 0.000 0.451 154 T N 0.352 114.940 114.554 0.057 0.000 2.746 154 T HA -0.177 4.175 4.350 0.003 0.000 0.267 154 T C 2.070 176.888 174.700 0.196 0.000 1.039 154 T CA 1.603 63.768 62.100 0.108 0.000 1.142 154 T CB -0.449 68.489 68.868 0.117 0.000 0.866 154 T HN 0.581 nan 8.240 nan 0.000 0.444 155 A N 1.590 124.567 122.820 0.261 0.000 1.883 155 A HA 0.092 4.414 4.320 0.003 0.000 0.217 155 A C 2.673 180.537 177.584 0.467 0.000 1.186 155 A CA 1.961 54.245 52.037 0.412 0.000 0.624 155 A CB -1.198 18.023 19.000 0.369 0.000 0.822 155 A HN 0.517 nan 8.150 nan 0.000 0.444 156 A N -0.489 122.537 122.820 0.344 0.000 1.933 156 A HA -0.180 4.142 4.320 0.003 0.000 0.218 156 A C 1.915 179.621 177.584 0.204 0.000 1.175 156 A CA 1.772 54.005 52.037 0.328 0.000 0.628 156 A CB -0.541 18.497 19.000 0.063 0.000 0.814 156 A HN 0.642 nan 8.150 nan 0.000 0.444 157 E N -0.191 120.094 120.200 0.142 0.000 2.085 157 E HA -0.142 4.210 4.350 0.003 0.000 0.194 157 E C 1.541 178.200 176.600 0.099 0.000 0.994 157 E CA 1.202 57.660 56.400 0.096 0.000 0.801 157 E CB -0.276 29.467 29.700 0.072 0.000 0.743 157 E HN 0.653 nan 8.360 nan 0.000 0.453 158 L N -0.642 120.670 121.223 0.149 0.000 2.622 158 L HA 0.064 4.405 4.340 0.003 0.000 0.233 158 L C 1.510 178.357 176.870 -0.039 0.000 1.156 158 L CA 0.513 55.412 54.840 0.098 0.000 0.866 158 L CB -0.221 41.958 42.059 0.199 0.000 0.980 158 L HN 0.372 nan 8.230 nan 0.000 0.448 159 G N -0.995 107.816 108.800 0.017 0.000 2.194 159 G HA2 -0.278 3.684 3.960 0.003 0.000 0.236 159 G HA3 -0.278 3.684 3.960 0.003 0.000 0.236 159 G C 0.201 175.046 174.900 -0.092 0.000 0.987 159 G CA -0.534 44.526 45.100 -0.066 0.000 0.635 159 G HN 0.151 nan 8.290 nan 0.000 0.520 160 F N 1.001 121.033 119.950 0.136 0.000 2.496 160 F HA 0.494 5.023 4.527 0.003 0.000 0.344 160 F C 1.926 177.773 175.800 0.078 0.000 1.155 160 F CA 0.075 58.140 58.000 0.108 0.000 1.302 160 F CB 0.593 39.650 39.000 0.095 0.000 1.159 160 F HN -0.081 nan 8.300 nan 0.000 0.595 161 R N 1.459 122.023 120.500 0.108 0.000 2.577 161 R HA 0.588 4.930 4.340 0.003 0.000 0.344 161 R C -0.744 174.994 176.300 -0.936 0.000 1.037 161 R CA -0.087 55.833 56.100 -0.300 0.000 1.102 161 R CB 0.383 30.651 30.300 -0.055 0.000 1.313 161 R HN 0.535 nan 8.270 nan 0.000 0.561 162 A N 0.611 122.959 122.820 -0.788 0.000 2.577 162 A HA 0.509 4.831 4.320 0.003 0.000 0.297 162 A C -0.856 176.483 177.584 -0.409 0.000 1.060 162 A CA -0.702 50.826 52.037 -0.848 0.000 0.697 162 A CB 1.474 19.989 19.000 -0.809 0.000 1.281 162 A HN 0.017 nan 8.150 nan 0.000 0.402 163 V N -1.007 118.737 119.914 -0.282 0.000 2.914 163 V HA 0.883 5.005 4.120 0.003 0.000 0.314 163 V C -0.500 175.354 176.094 -0.400 0.000 1.084 163 V CA -0.933 61.208 62.300 -0.264 0.000 0.963 163 V CB 1.778 33.535 31.823 -0.109 0.000 1.025 163 V HN 1.061 nan 8.190 nan 0.000 0.432 164 K N 1.673 121.848 120.400 -0.375 0.000 2.307 164 K HA 0.646 4.967 4.320 0.003 0.000 0.263 164 K C -0.598 175.865 176.600 -0.229 0.000 0.973 164 K CA -0.181 55.894 56.287 -0.352 0.000 0.846 164 K CB 1.732 34.089 32.500 -0.238 0.000 1.100 164 K HN 1.066 nan 8.250 nan 0.000 0.438 165 T N 2.838 117.281 114.554 -0.184 0.000 2.918 165 T HA 0.459 4.811 4.350 0.003 0.000 0.286 165 T C -0.721 173.918 174.700 -0.102 0.000 1.026 165 T CA -0.806 61.236 62.100 -0.098 0.000 1.031 165 T CB 0.670 69.502 68.868 -0.059 0.000 1.046 165 T HN 0.603 nan 8.240 nan 0.000 0.479 166 R N 3.567 124.022 120.500 -0.074 0.000 2.368 166 R HA 0.653 4.995 4.340 0.003 0.000 0.302 166 R C 0.203 176.394 176.300 -0.181 0.000 1.002 166 R CA -0.638 55.391 56.100 -0.117 0.000 0.929 166 R CB 1.019 31.267 30.300 -0.085 0.000 1.073 166 R HN 0.682 nan 8.270 nan 0.000 0.464 167 I N -2.946 117.446 120.570 -0.297 0.000 3.516 167 I HA 0.802 4.973 4.170 0.003 0.000 0.297 167 I C 0.380 176.316 176.117 -0.303 0.000 1.139 167 I CA -1.126 59.972 61.300 -0.337 0.000 1.020 167 I CB 2.064 39.884 38.000 -0.299 0.000 1.341 167 I HN 0.689 nan 8.210 nan 0.000 0.490 168 G N 0.445 109.213 108.800 -0.053 0.000 2.186 168 G HA2 -0.117 3.844 3.960 0.003 0.000 0.130 168 G HA3 -0.117 3.844 3.960 0.003 0.000 0.130 168 G C -0.581 174.300 174.900 -0.032 0.000 1.031 168 G CA -0.606 44.597 45.100 0.172 0.000 0.697 168 G HN 0.628 nan 8.290 nan 0.000 0.494 169 Y N -0.139 120.223 120.300 0.103 0.000 2.279 169 Y HA 0.328 4.880 4.550 0.003 0.000 0.350 169 Y C -0.189 175.745 175.900 0.057 0.000 1.288 169 Y CA -0.794 57.342 58.100 0.060 0.000 1.547 169 Y CB 0.176 38.657 38.460 0.036 0.000 1.381 169 Y HN 0.019 nan 8.280 nan 0.000 0.630 170 P HA -0.048 nan 4.420 nan 0.000 0.218 170 P C -0.581 176.779 177.300 0.100 0.000 1.149 170 P CA 1.502 64.672 63.100 0.117 0.000 0.817 170 P CB 0.162 31.915 31.700 0.088 0.000 0.785 171 A N -0.911 121.979 122.820 0.117 0.000 2.350 171 A HA 0.387 4.709 4.320 0.003 0.000 0.324 171 A C 0.825 178.473 177.584 0.108 0.000 1.118 171 A CA -0.563 51.525 52.037 0.084 0.000 0.783 171 A CB 0.673 19.702 19.000 0.049 0.000 1.236 171 A HN 0.027 nan 8.150 nan 0.000 0.457 172 L N 1.632 122.906 121.223 0.086 0.000 2.081 172 L HA -0.169 4.173 4.340 0.003 0.000 0.212 172 L C 1.359 178.273 176.870 0.074 0.000 1.080 172 L CA 2.713 57.611 54.840 0.097 0.000 0.754 172 L CB -0.593 41.505 42.059 0.064 0.000 0.893 172 L HN 0.855 nan 8.230 nan 0.000 0.433 173 D N -1.250 119.175 120.400 0.041 0.000 2.218 173 D HA -0.198 4.444 4.640 0.003 0.000 0.204 173 D C 2.159 178.450 176.300 -0.016 0.000 0.976 173 D CA 1.105 55.112 54.000 0.012 0.000 0.853 173 D CB 0.079 40.879 40.800 -0.000 0.000 0.939 173 D HN 0.552 nan 8.370 nan 0.000 0.481 174 Q N -0.113 119.675 119.800 -0.020 0.000 2.096 174 Q HA -0.093 4.249 4.340 0.003 0.000 0.197 174 Q C 1.444 177.369 176.000 -0.125 0.000 0.964 174 Q CA 0.897 56.612 55.803 -0.148 0.000 0.838 174 Q CB 0.213 28.825 28.738 -0.210 0.000 0.906 174 Q HN 0.216 nan 8.270 nan 0.000 0.444 175 D N 0.720 121.192 120.400 0.120 0.000 2.116 175 D HA -0.175 4.467 4.640 0.003 0.000 0.193 175 D C 1.782 178.116 176.300 0.056 0.000 0.998 175 D CA 1.142 55.259 54.000 0.195 0.000 0.836 175 D CB -0.139 40.793 40.800 0.220 0.000 0.951 175 D HN 0.218 nan 8.370 nan 0.000 0.449 176 L N 0.333 121.575 121.223 0.032 0.000 2.217 176 L HA -0.054 4.287 4.340 0.003 0.000 0.211 176 L C 2.474 179.327 176.870 -0.027 0.000 1.107 176 L CA 0.744 55.588 54.840 0.006 0.000 0.783 176 L CB -0.361 41.705 42.059 0.010 0.000 0.919 176 L HN -0.028 nan 8.230 nan 0.000 0.442 177 A N -0.028 122.757 122.820 -0.058 0.000 1.902 177 A HA -0.139 4.182 4.320 0.003 0.000 0.217 177 A C 2.336 179.869 177.584 -0.084 0.000 1.181 177 A CA 1.725 53.715 52.037 -0.079 0.000 0.623 177 A CB -0.726 18.205 19.000 -0.116 0.000 0.818 177 A HN 0.181 nan 8.150 nan 0.000 0.443 178 V N -0.585 119.269 119.914 -0.098 0.000 2.295 178 V HA -0.219 3.903 4.120 0.003 0.000 0.246 178 V C 2.545 178.609 176.094 -0.050 0.000 1.049 178 V CA 1.923 64.176 62.300 -0.078 0.000 1.024 178 V CB -0.845 30.953 31.823 -0.042 0.000 0.648 178 V HN 0.352 nan 8.190 nan 0.000 0.447 179 V N 0.096 119.988 119.914 -0.036 0.000 2.343 179 V HA -0.273 3.849 4.120 0.003 0.000 0.247 179 V C 2.641 178.711 176.094 -0.039 0.000 1.051 179 V CA 2.199 64.477 62.300 -0.037 0.000 1.036 179 V CB -0.734 31.070 31.823 -0.032 0.000 0.654 179 V HN 0.514 nan 8.190 nan 0.000 0.451 180 R N -0.328 120.150 120.500 -0.037 0.000 2.075 180 R HA -0.121 4.221 4.340 0.003 0.000 0.232 180 R C 2.602 178.875 176.300 -0.046 0.000 1.126 180 R CA 1.517 57.596 56.100 -0.036 0.000 0.963 180 R CB -0.622 29.659 30.300 -0.032 0.000 0.858 180 R HN 0.477 nan 8.270 nan 0.000 0.435 181 S N 0.819 116.487 115.700 -0.054 0.000 2.399 181 S HA -0.075 4.396 4.470 0.003 0.000 0.231 181 S C 1.926 176.484 174.600 -0.069 0.000 1.022 181 S CA 0.877 59.041 58.200 -0.061 0.000 0.983 181 S CB -0.091 63.069 63.200 -0.067 0.000 0.803 181 S HN 0.208 nan 8.310 nan 0.000 0.480 182 I N 0.830 121.359 120.570 -0.069 0.000 2.202 182 I HA -0.121 4.051 4.170 0.003 0.000 0.242 182 I C 2.758 178.814 176.117 -0.102 0.000 1.091 182 I CA 1.402 62.650 61.300 -0.086 0.000 1.368 182 I CB -0.352 37.608 38.000 -0.067 0.000 1.058 182 I HN 0.272 nan 8.210 nan 0.000 0.410 183 R N 1.149 121.608 120.500 -0.068 0.000 2.103 183 R HA -0.251 4.091 4.340 0.003 0.000 0.242 183 R C 2.226 178.487 176.300 -0.066 0.000 1.142 183 R CA 1.834 57.900 56.100 -0.055 0.000 0.960 183 R CB -0.248 30.035 30.300 -0.028 0.000 0.858 183 R HN 0.414 nan 8.270 nan 0.000 0.439 184 Q N -1.080 118.683 119.800 -0.062 0.000 2.119 184 Q HA -0.039 4.303 4.340 0.003 0.000 0.201 184 Q C 2.002 177.959 176.000 -0.072 0.000 0.972 184 Q CA 1.570 57.339 55.803 -0.055 0.000 0.847 184 Q CB -0.030 28.680 28.738 -0.047 0.000 0.903 184 Q HN 0.482 nan 8.270 nan 0.000 0.433 185 A N 0.436 123.198 122.820 -0.097 0.000 2.072 185 A HA -0.004 4.317 4.320 0.003 0.000 0.216 185 A C 2.002 179.485 177.584 -0.170 0.000 1.156 185 A CA 0.964 52.932 52.037 -0.115 0.000 0.701 185 A CB -0.010 18.922 19.000 -0.114 0.000 0.816 185 A HN 0.290 nan 8.150 nan 0.000 0.458 186 V N -4.130 115.644 119.914 -0.232 0.000 3.578 186 V HA 0.563 4.685 4.120 0.003 0.000 0.290 186 V C 0.924 176.906 176.094 -0.187 0.000 1.376 186 V CA 0.302 62.382 62.300 -0.367 0.000 1.083 186 V CB -1.053 30.215 31.823 -0.924 0.000 0.911 186 V HN 1.580 nan 8.190 nan 0.000 0.433 187 G N 1.026 109.774 108.800 -0.087 0.000 2.746 187 G HA2 -0.181 3.781 3.960 0.003 0.000 0.685 187 G HA3 -0.181 3.781 3.960 0.003 0.000 0.685 187 G C -0.237 174.686 174.900 0.038 0.000 1.350 187 G CA 0.064 45.158 45.100 -0.011 0.000 0.837 187 G HN 0.318 nan 8.290 nan 0.000 0.564 188 D N -0.469 119.962 120.400 0.051 0.000 2.323 188 D HA -0.012 4.629 4.640 0.003 0.000 0.209 188 D C 1.628 177.983 176.300 0.091 0.000 0.973 188 D CA 0.767 54.804 54.000 0.061 0.000 0.874 188 D CB 0.152 40.976 40.800 0.040 0.000 0.930 188 D HN 0.430 nan 8.370 nan 0.000 0.521 189 D N 0.606 121.075 120.400 0.115 0.000 2.077 189 D HA -0.141 4.501 4.640 0.003 0.000 0.193 189 D C 0.475 176.870 176.300 0.158 0.000 0.989 189 D CA 0.120 54.194 54.000 0.123 0.000 0.831 189 D CB -0.283 40.587 40.800 0.115 0.000 0.979 189 D HN -0.012 nan 8.370 nan 0.000 0.449 190 F N 0.748 120.710 119.950 0.020 0.000 2.377 190 F HA -0.018 4.511 4.527 0.003 0.000 0.407 190 F C 1.206 176.983 175.800 -0.038 0.000 0.934 190 F CA 0.911 58.915 58.000 0.006 0.000 1.162 190 F CB 0.443 39.439 39.000 -0.006 0.000 0.882 190 F HN -0.084 nan 8.300 nan 0.000 0.553 191 G N 6.343 114.938 108.800 -0.341 0.000 2.444 191 G HA2 0.499 4.461 3.960 0.003 0.000 0.268 191 G HA3 0.499 4.461 3.960 0.003 0.000 0.268 191 G C -0.977 173.773 174.900 -0.249 0.000 1.203 191 G CA -0.671 44.245 45.100 -0.307 0.000 0.835 191 G HN 0.691 nan 8.290 nan 0.000 0.543 192 I N 1.839 122.249 120.570 -0.265 0.000 2.503 192 I HA 0.201 4.373 4.170 0.003 0.000 0.282 192 I C -0.491 175.361 176.117 -0.442 0.000 1.059 192 I CA -0.417 60.734 61.300 -0.247 0.000 1.081 192 I CB 1.854 39.794 38.000 -0.099 0.000 1.210 192 I HN 0.284 nan 8.210 nan 0.000 0.450 193 M N 6.647 125.840 119.600 -0.679 0.000 2.342 193 M HA 0.584 5.066 4.480 0.003 0.000 0.332 193 M C -0.413 175.584 176.300 -0.505 0.000 1.166 193 M CA -0.601 54.154 55.300 -0.908 0.000 1.086 193 M CB 1.813 33.430 32.600 -1.638 0.000 1.541 193 M HN 0.357 nan 8.290 nan 0.000 0.462 194 V N -1.606 118.120 119.914 -0.312 0.000 2.841 194 V HA 0.750 4.872 4.120 0.003 0.000 0.310 194 V C -1.656 174.376 176.094 -0.104 0.000 1.090 194 V CA -0.706 61.468 62.300 -0.209 0.000 0.930 194 V CB 2.109 33.794 31.823 -0.231 0.000 1.014 194 V HN 0.761 nan 8.190 nan 0.000 0.425 195 D N 1.788 122.104 120.400 -0.139 0.000 2.502 195 D HA 0.454 5.096 4.640 0.003 0.000 0.249 195 D C -0.511 175.710 176.300 -0.132 0.000 1.092 195 D CA -0.317 53.659 54.000 -0.041 0.000 0.839 195 D CB 1.971 42.793 40.800 0.038 0.000 1.264 195 D HN 0.619 nan 8.370 nan 0.000 0.511 196 Y N 1.992 122.308 120.300 0.026 0.000 2.482 196 Y HA 0.164 4.716 4.550 0.003 0.000 0.270 196 Y C 0.933 176.826 175.900 -0.011 0.000 1.152 196 Y CA -0.162 57.935 58.100 -0.004 0.000 1.292 196 Y CB 0.027 38.483 38.460 -0.007 0.000 1.070 196 Y HN 0.458 nan 8.280 nan 0.000 0.528 197 N N 1.816 120.596 118.700 0.133 0.000 2.705 197 N HA -0.300 4.442 4.740 0.003 0.000 0.255 197 N C -0.208 175.348 175.510 0.077 0.000 1.008 197 N CA 1.324 54.426 53.050 0.086 0.000 0.742 197 N CB -1.239 37.286 38.487 0.063 0.000 0.906 197 N HN 0.616 nan 8.380 nan 0.000 0.541 198 Q N -3.420 116.429 119.800 0.081 0.000 2.439 198 Q HA -0.279 4.062 4.340 0.003 0.000 0.247 198 Q C 0.884 176.885 176.000 0.002 0.000 0.899 198 Q CA 1.384 57.206 55.803 0.031 0.000 1.201 198 Q CB -1.919 26.826 28.738 0.012 0.000 1.608 198 Q HN 0.777 nan 8.270 nan 0.000 0.563 199 S N -1.098 114.618 115.700 0.026 0.000 2.593 199 S HA 0.332 4.804 4.470 0.003 0.000 0.217 199 S C 0.551 175.111 174.600 -0.068 0.000 0.966 199 S CA -0.226 57.971 58.200 -0.004 0.000 0.914 199 S CB 0.249 63.470 63.200 0.035 0.000 0.776 199 S HN 0.328 nan 8.310 nan 0.000 0.523 200 L N 1.681 122.819 121.223 -0.141 0.000 2.323 200 L HA 0.607 4.948 4.340 0.003 0.000 0.265 200 L C -0.618 176.155 176.870 -0.162 0.000 1.012 200 L CA -1.285 53.442 54.840 -0.187 0.000 0.820 200 L CB 1.400 43.257 42.059 -0.337 0.000 1.334 200 L HN 0.120 nan 8.230 nan 0.000 0.427 201 D N -0.309 120.010 120.400 -0.136 0.000 2.387 201 D HA 0.224 4.866 4.640 0.003 0.000 0.251 201 D C 0.815 177.033 176.300 -0.137 0.000 1.141 201 D CA -0.705 53.224 54.000 -0.118 0.000 0.987 201 D CB 1.098 41.849 40.800 -0.081 0.000 1.116 201 D HN 0.131 nan 8.370 nan 0.000 0.491 202 V N 0.824 120.664 119.914 -0.123 0.000 2.287 202 V HA -0.139 3.983 4.120 0.003 0.000 0.248 202 V C -0.873 175.160 176.094 -0.103 0.000 1.053 202 V CA 1.875 64.101 62.300 -0.124 0.000 1.027 202 V CB -1.494 30.269 31.823 -0.100 0.000 0.646 202 V HN 0.667 nan 8.190 nan 0.000 0.447 203 P HA -0.104 nan 4.420 nan 0.000 0.216 203 P C 1.638 178.892 177.300 -0.077 0.000 1.153 203 P CA 2.046 65.107 63.100 -0.066 0.000 0.848 203 P CB -0.154 31.516 31.700 -0.049 0.000 0.787 204 A N 0.131 122.895 122.820 -0.094 0.000 1.969 204 A HA -0.033 4.289 4.320 0.003 0.000 0.218 204 A C 2.360 179.849 177.584 -0.159 0.000 1.169 204 A CA 1.927 53.898 52.037 -0.111 0.000 0.635 204 A CB -1.440 17.489 19.000 -0.117 0.000 0.810 204 A HN 0.206 nan 8.150 nan 0.000 0.445 205 A N 0.103 122.812 122.820 -0.185 0.000 1.873 205 A HA -0.041 4.280 4.320 0.003 0.000 0.215 205 A C 2.094 179.600 177.584 -0.131 0.000 1.186 205 A CA 1.398 53.300 52.037 -0.226 0.000 0.616 205 A CB -0.577 18.284 19.000 -0.232 0.000 0.823 205 A HN 0.468 nan 8.150 nan 0.000 0.442 206 I N -0.273 120.242 120.570 -0.091 0.000 2.163 206 I HA -0.309 3.863 4.170 0.003 0.000 0.243 206 I C 2.593 178.690 176.117 -0.034 0.000 1.085 206 I CA 2.030 63.301 61.300 -0.048 0.000 1.347 206 I CB -0.241 37.734 38.000 -0.041 0.000 1.044 206 I HN 0.422 nan 8.210 nan 0.000 0.408 207 K N 1.065 121.440 120.400 -0.042 0.000 2.002 207 K HA -0.187 4.135 4.320 0.003 0.000 0.209 207 K C 2.380 178.975 176.600 -0.009 0.000 1.048 207 K CA 1.408 57.680 56.287 -0.024 0.000 0.930 207 K CB -0.064 32.420 32.500 -0.027 0.000 0.714 207 K HN 0.181 nan 8.250 nan 0.000 0.438 208 R N 0.211 120.696 120.500 -0.025 0.000 2.075 208 R HA -0.046 4.296 4.340 0.003 0.000 0.232 208 R C 2.504 178.851 176.300 0.078 0.000 1.126 208 R CA 1.573 57.689 56.100 0.026 0.000 0.963 208 R CB -0.250 30.030 30.300 -0.033 0.000 0.858 208 R HN 0.208 nan 8.270 nan 0.000 0.435 209 S N 1.180 116.911 115.700 0.051 0.000 2.368 209 S HA -0.178 4.294 4.470 0.003 0.000 0.225 209 S C 1.878 176.519 174.600 0.069 0.000 1.030 209 S CA 1.204 59.461 58.200 0.095 0.000 0.999 209 S CB -0.122 63.120 63.200 0.069 0.000 0.844 209 S HN 0.377 nan 8.310 nan 0.000 0.459 210 Q N 0.533 120.358 119.800 0.041 0.000 2.119 210 Q HA 0.004 4.346 4.340 0.003 0.000 0.201 210 Q C 2.472 178.495 176.000 0.038 0.000 0.972 210 Q CA 1.251 57.075 55.803 0.035 0.000 0.847 210 Q CB -0.321 28.430 28.738 0.021 0.000 0.903 210 Q HN 0.606 nan 8.270 nan 0.000 0.433 211 A N 0.537 123.382 122.820 0.041 0.000 1.930 211 A HA -0.139 4.183 4.320 0.003 0.000 0.217 211 A C 1.994 179.606 177.584 0.046 0.000 1.175 211 A CA 0.996 53.057 52.037 0.040 0.000 0.627 211 A CB -0.510 18.515 19.000 0.042 0.000 0.815 211 A HN 0.281 nan 8.150 nan 0.000 0.443 212 L N -0.530 120.733 121.223 0.066 0.000 2.093 212 L HA -0.225 4.117 4.340 0.003 0.000 0.208 212 L C 2.838 179.735 176.870 0.045 0.000 1.085 212 L CA 1.673 56.550 54.840 0.060 0.000 0.755 212 L CB -0.455 41.656 42.059 0.087 0.000 0.904 212 L HN 0.661 nan 8.230 nan 0.000 0.435 213 Q N -0.180 119.650 119.800 0.051 0.000 2.096 213 Q HA -0.288 4.054 4.340 0.003 0.000 0.204 213 Q C 2.139 178.159 176.000 0.034 0.000 0.982 213 Q CA 1.573 57.404 55.803 0.045 0.000 0.850 213 Q CB -0.004 28.762 28.738 0.048 0.000 0.901 213 Q HN 0.363 nan 8.270 nan 0.000 0.422 214 Q N 0.293 120.111 119.800 0.031 0.000 2.226 214 Q HA -0.114 4.228 4.340 0.003 0.000 0.204 214 Q C 1.731 177.743 176.000 0.019 0.000 0.975 214 Q CA 1.182 56.999 55.803 0.024 0.000 0.866 214 Q CB 0.002 28.752 28.738 0.021 0.000 0.915 214 Q HN 0.404 nan 8.270 nan 0.000 0.440 215 E N -0.919 119.293 120.200 0.019 0.000 2.072 215 E HA 0.053 4.405 4.350 0.003 0.000 0.190 215 E C 0.614 177.220 176.600 0.009 0.000 0.982 215 E CA 1.165 57.572 56.400 0.011 0.000 0.803 215 E CB -0.026 29.679 29.700 0.007 0.000 0.755 215 E HN 0.330 nan 8.360 nan 0.000 0.453 216 G N 0.560 109.366 108.800 0.011 0.000 2.330 216 G HA2 -0.129 3.833 3.960 0.003 0.000 0.125 216 G HA3 -0.129 3.833 3.960 0.003 0.000 0.125 216 G C 0.142 175.038 174.900 -0.007 0.000 1.060 216 G CA 0.076 45.182 45.100 0.009 0.000 0.743 216 G HN 0.242 nan 8.290 nan 0.000 0.480 217 V N -2.201 117.706 119.914 -0.012 0.000 2.904 217 V HA 0.802 4.924 4.120 0.003 0.000 0.305 217 V C 1.462 177.525 176.094 -0.052 0.000 1.067 217 V CA 0.721 62.989 62.300 -0.054 0.000 1.044 217 V CB 1.097 32.888 31.823 -0.053 0.000 1.050 217 V HN 0.208 nan 8.190 nan 0.000 0.475 218 T N 1.623 116.085 114.554 -0.153 0.000 2.770 218 T HA 0.080 4.431 4.350 0.003 0.000 0.263 218 T C 0.218 174.938 174.700 0.033 0.000 1.039 218 T CA 2.241 64.253 62.100 -0.147 0.000 1.142 218 T CB -0.255 68.359 68.868 -0.424 0.000 0.868 218 T HN 1.026 nan 8.240 nan 0.000 0.435 219 W N -0.520 120.714 121.300 -0.110 0.000 3.074 219 W HA 0.707 5.370 4.660 0.005 0.000 0.332 219 W C -2.414 174.068 176.519 -0.061 0.000 1.253 219 W CA -2.108 55.197 57.345 -0.067 0.000 1.180 219 W CB 0.336 29.757 29.460 -0.066 0.000 1.445 219 W HN -0.194 nan 8.180 nan 0.000 0.573 220 I N 2.370 123.161 120.570 0.369 0.000 2.382 220 I HA 0.235 4.406 4.170 0.003 0.000 0.285 220 I C -0.341 175.914 176.117 0.230 0.000 1.007 220 I CA -0.782 60.681 61.300 0.272 0.000 1.142 220 I CB 1.633 39.761 38.000 0.214 0.000 1.289 220 I HN 0.583 nan 8.210 nan 0.000 0.453 221 E N 6.494 126.841 120.200 0.245 0.000 2.179 221 E HA 0.231 4.583 4.350 0.003 0.000 0.275 221 E C -0.500 176.180 176.600 0.134 0.000 0.945 221 E CA -0.438 56.026 56.400 0.106 0.000 0.792 221 E CB 0.966 30.768 29.700 0.170 0.000 1.125 221 E HN 0.497 nan 8.360 nan 0.000 0.397 222 E N 2.979 123.237 120.200 0.096 0.000 2.160 222 E HA -0.180 4.172 4.350 0.003 0.000 0.180 222 E C -1.843 174.888 176.600 0.219 0.000 1.452 222 E CA 0.032 56.548 56.400 0.193 0.000 0.683 222 E CB -0.395 29.347 29.700 0.069 0.000 1.072 222 E HN 0.502 nan 8.360 nan 0.000 0.332 223 P HA -0.122 nan 4.420 nan 0.000 0.223 223 P C 0.672 177.878 177.300 -0.157 0.000 1.151 223 P CA 1.225 64.327 63.100 0.004 0.000 0.787 223 P CB 0.499 32.155 31.700 -0.073 0.000 0.788 224 T N -1.812 112.595 114.554 -0.245 0.000 2.696 224 T HA 0.451 4.802 4.350 0.003 0.000 0.291 224 T C -0.897 173.745 174.700 -0.097 0.000 1.095 224 T CA -0.933 61.020 62.100 -0.244 0.000 1.026 224 T CB 0.249 68.907 68.868 -0.349 0.000 1.390 224 T HN -0.221 nan 8.240 nan 0.000 0.513 225 L N 2.948 124.089 121.223 -0.137 0.000 2.615 225 L HA 0.021 4.362 4.340 0.003 0.000 0.284 225 L C 2.138 178.935 176.870 -0.122 0.000 1.237 225 L CA 0.090 54.821 54.840 -0.182 0.000 0.905 225 L CB 0.321 42.142 42.059 -0.397 0.000 1.149 225 L HN 0.835 nan 8.230 nan 0.000 0.499 226 Q N 2.765 122.519 119.800 -0.078 0.000 2.135 226 Q HA -0.243 4.098 4.340 0.003 0.000 0.204 226 Q C 1.767 177.774 176.000 0.012 0.000 0.981 226 Q CA 2.202 58.004 55.803 -0.001 0.000 0.856 226 Q CB -0.398 28.322 28.738 -0.031 0.000 0.902 226 Q HN 0.804 nan 8.270 nan 0.000 0.425 227 H N -1.152 117.947 119.070 0.047 0.000 2.555 227 H HA 0.056 4.612 4.556 0.001 0.000 0.269 227 H C -0.332 174.801 175.328 -0.326 0.000 0.988 227 H CA 0.774 56.741 56.048 -0.135 0.000 1.178 227 H CB 0.029 29.702 29.762 -0.150 0.000 1.373 227 H HN 0.328 nan 8.280 nan 0.000 0.588 228 D N 0.748 120.931 120.400 -0.362 0.000 2.494 228 D HA -0.009 4.632 4.640 0.003 0.000 0.217 228 D C 0.374 176.764 176.300 0.148 0.000 1.153 228 D CA -0.644 53.279 54.000 -0.130 0.000 0.954 228 D CB -0.060 40.656 40.800 -0.140 0.000 1.034 228 D HN 0.050 nan 8.370 nan 0.000 0.518 229 Y N 1.468 121.838 120.300 0.117 0.000 2.145 229 Y HA -0.083 4.466 4.550 -0.002 0.000 0.286 229 Y C 2.247 178.203 175.900 0.093 0.000 1.145 229 Y CA 0.598 58.757 58.100 0.100 0.000 1.148 229 Y CB -0.545 37.936 38.460 0.036 0.000 0.981 229 Y HN 0.413 nan 8.280 nan 0.000 0.507 230 E N 0.099 120.417 120.200 0.196 0.000 2.118 230 E HA -0.154 4.198 4.350 0.003 0.000 0.195 230 E C 2.495 179.142 176.600 0.078 0.000 0.992 230 E CA 1.186 57.649 56.400 0.106 0.000 0.804 230 E CB -0.513 29.220 29.700 0.055 0.000 0.741 230 E HN 0.540 nan 8.360 nan 0.000 0.458 231 G N 0.039 108.877 108.800 0.063 0.000 2.408 231 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 231 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 231 G C 1.470 176.355 174.900 -0.024 0.000 1.150 231 G CA 0.621 45.715 45.100 -0.011 0.000 0.776 231 G HN 0.362 nan 8.290 nan 0.000 0.542 232 H N -0.244 118.839 119.070 0.021 0.000 2.387 232 H HA -0.078 4.479 4.556 0.001 0.000 0.299 232 H C 2.606 177.945 175.328 0.018 0.000 1.090 232 H CA 1.454 57.515 56.048 0.022 0.000 1.332 232 H CB 0.020 29.808 29.762 0.043 0.000 1.386 232 H HN 0.345 nan 8.280 nan 0.000 0.516 233 Q N 1.783 121.675 119.800 0.153 0.000 2.124 233 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 233 Q C 2.150 178.177 176.000 0.044 0.000 0.977 233 Q CA 1.096 56.947 55.803 0.080 0.000 0.850 233 Q CB -0.011 28.765 28.738 0.065 0.000 0.901 233 Q HN 0.519 nan 8.270 nan 0.000 0.429 234 R N -0.314 120.203 120.500 0.028 0.000 2.075 234 R HA -0.040 4.301 4.340 0.003 0.000 0.232 234 R C 2.498 178.795 176.300 -0.005 0.000 1.126 234 R CA 1.277 57.380 56.100 0.005 0.000 0.963 234 R CB -0.314 29.980 30.300 -0.009 0.000 0.858 234 R HN 0.289 nan 8.270 nan 0.000 0.435 235 I N 0.863 121.423 120.570 -0.018 0.000 2.202 235 I HA -0.266 3.906 4.170 0.003 0.000 0.242 235 I C 2.691 178.814 176.117 0.009 0.000 1.091 235 I CA 1.162 62.447 61.300 -0.025 0.000 1.368 235 I CB -0.233 37.729 38.000 -0.065 0.000 1.058 235 I HN 0.102 nan 8.210 nan 0.000 0.410 236 Q N 1.349 121.168 119.800 0.032 0.000 2.135 236 Q HA -0.215 4.126 4.340 0.003 0.000 0.204 236 Q C 2.216 178.234 176.000 0.030 0.000 0.981 236 Q CA 2.440 58.268 55.803 0.041 0.000 0.856 236 Q CB -0.347 28.421 28.738 0.049 0.000 0.902 236 Q HN 0.594 nan 8.270 nan 0.000 0.425 237 S N -0.665 115.049 115.700 0.023 0.000 2.442 237 S HA -0.088 4.384 4.470 0.003 0.000 0.236 237 S C 1.104 175.713 174.600 0.016 0.000 1.007 237 S CA 0.936 59.147 58.200 0.018 0.000 0.965 237 S CB -0.101 63.107 63.200 0.014 0.000 0.773 237 S HN 0.254 nan 8.310 nan 0.000 0.504 238 K N 0.845 121.253 120.400 0.014 0.000 2.440 238 K HA 0.462 4.783 4.320 0.003 0.000 0.206 238 K C -0.242 176.369 176.600 0.019 0.000 1.025 238 K CA -0.009 56.285 56.287 0.013 0.000 1.135 238 K CB 0.170 32.674 32.500 0.005 0.000 0.856 238 K HN 0.422 nan 8.250 nan 0.000 0.502 239 L N 0.338 121.577 121.223 0.027 0.000 2.341 239 L HA 0.356 4.697 4.340 0.003 0.000 0.267 239 L C 0.850 177.743 176.870 0.038 0.000 1.009 239 L CA -0.694 54.168 54.840 0.036 0.000 0.819 239 L CB 1.704 43.790 42.059 0.046 0.000 1.323 239 L HN -0.130 nan 8.230 nan 0.000 0.425 240 N N 0.133 118.858 118.700 0.042 0.000 2.436 240 N HA 0.003 4.745 4.740 0.003 0.000 0.178 240 N C 0.336 175.881 175.510 0.057 0.000 1.026 240 N CA 0.403 53.479 53.050 0.044 0.000 0.880 240 N CB 0.462 38.973 38.487 0.040 0.000 1.061 240 N HN 0.279 nan 8.380 nan 0.000 0.434 241 V N 4.617 124.570 119.914 0.065 0.000 2.763 241 V HA 0.103 4.224 4.120 0.003 0.000 0.306 241 V C -2.125 174.028 176.094 0.097 0.000 1.059 241 V CA -1.185 61.167 62.300 0.086 0.000 1.138 241 V CB 0.818 32.694 31.823 0.087 0.000 0.940 241 V HN 0.128 nan 8.190 nan 0.000 0.489 242 P HA 0.216 nan 4.420 nan 0.000 0.278 242 P C -0.771 176.592 177.300 0.104 0.000 1.238 242 P CA -0.144 63.021 63.100 0.108 0.000 0.794 242 P CB 1.075 32.847 31.700 0.120 0.000 0.955 243 V N 3.105 123.054 119.914 0.058 0.000 2.498 243 V HA 0.194 4.315 4.120 0.003 0.000 0.279 243 V C 0.561 176.607 176.094 -0.081 0.000 1.048 243 V CA 0.211 62.534 62.300 0.038 0.000 0.967 243 V CB 0.601 32.474 31.823 0.082 0.000 0.988 243 V HN 0.582 nan 8.190 nan 0.000 0.473 244 Q N 5.777 125.456 119.800 -0.202 0.000 2.306 244 Q HA 0.876 5.218 4.340 0.003 0.000 0.265 244 Q C -0.706 175.068 176.000 -0.377 0.000 1.022 244 Q CA -0.563 54.965 55.803 -0.459 0.000 0.853 244 Q CB 1.919 29.970 28.738 -1.145 0.000 1.327 244 Q HN 0.829 nan 8.270 nan 0.000 0.449 245 M N 0.338 119.668 119.600 -0.450 0.000 3.644 245 M HA 0.776 5.258 4.480 0.003 0.000 0.311 245 M C -0.290 175.489 176.300 -0.869 0.000 1.411 245 M CA -0.039 54.929 55.300 -0.554 0.000 0.878 245 M CB 0.920 33.182 32.600 -0.564 0.000 1.848 245 M HN 0.813 nan 8.290 nan 0.000 0.502 246 G N 0.082 108.065 108.800 -1.361 0.000 2.421 246 G HA2 -0.204 3.757 3.960 0.003 0.000 0.188 246 G HA3 -0.204 3.757 3.960 0.003 0.000 0.188 246 G C 0.500 174.747 174.900 -1.089 0.000 1.001 246 G CA 0.481 44.235 45.100 -2.244 0.000 0.693 246 G HN 1.113 nan 8.290 nan 0.000 0.479 247 E N 0.382 120.158 120.200 -0.706 0.000 2.401 247 E HA -0.025 4.326 4.350 0.003 0.000 0.199 247 E C 1.168 177.566 176.600 -0.337 0.000 1.023 247 E CA 1.082 57.155 56.400 -0.545 0.000 0.859 247 E CB -0.148 28.921 29.700 -1.051 0.000 0.780 247 E HN 0.412 nan 8.360 nan 0.000 0.523 248 N N -0.158 118.308 118.700 -0.390 0.000 2.177 248 N HA 0.038 4.779 4.740 0.003 0.000 0.218 248 N C -0.869 174.643 175.510 0.003 0.000 1.182 248 N CA -0.150 52.804 53.050 -0.161 0.000 0.882 248 N CB 0.279 38.679 38.487 -0.145 0.000 1.052 248 N HN 0.169 nan 8.380 nan 0.000 0.519 249 W N 1.535 122.821 121.300 -0.023 0.000 2.303 249 W HA 0.231 4.894 4.660 0.004 0.000 0.318 249 W C 0.409 176.925 176.519 -0.004 0.000 1.362 249 W CA -0.425 56.910 57.345 -0.016 0.000 1.234 249 W CB 0.055 29.473 29.460 -0.071 0.000 1.248 249 W HN -0.096 nan 8.180 nan 0.000 0.546 250 L N 4.497 125.862 121.223 0.237 0.000 2.315 250 L HA 0.487 4.829 4.340 0.003 0.000 0.278 250 L C 0.824 177.731 176.870 0.062 0.000 1.088 250 L CA 0.108 55.013 54.840 0.107 0.000 0.899 250 L CB -0.224 41.867 42.059 0.053 0.000 1.277 250 L HN 0.637 nan 8.230 nan 0.000 0.431 251 G N 3.548 112.380 108.800 0.054 0.000 2.675 251 G HA2 -0.136 3.825 3.960 0.003 0.000 0.686 251 G HA3 -0.136 3.825 3.960 0.003 0.000 0.686 251 G C -2.579 172.323 174.900 0.002 0.000 1.215 251 G CA -0.870 44.239 45.100 0.014 0.000 0.777 251 G HN 0.342 nan 8.290 nan 0.000 0.638 252 P HA 0.021 nan 4.420 nan 0.000 0.229 252 P C 1.593 178.830 177.300 -0.106 0.000 1.160 252 P CA 1.464 64.510 63.100 -0.089 0.000 0.777 252 P CB 0.134 31.790 31.700 -0.073 0.000 0.814 253 E N 0.797 120.969 120.200 -0.046 0.000 2.274 253 E HA -0.161 4.190 4.350 0.003 0.000 0.194 253 E C 1.388 177.978 176.600 -0.017 0.000 0.996 253 E CA 0.971 57.368 56.400 -0.005 0.000 0.840 253 E CB -0.601 29.116 29.700 0.028 0.000 0.772 253 E HN 0.338 nan 8.360 nan 0.000 0.491 254 E N 0.613 120.766 120.200 -0.078 0.000 2.112 254 E HA -0.055 4.297 4.350 0.003 0.000 0.190 254 E C 2.145 178.341 176.600 -0.674 0.000 0.979 254 E CA 0.844 57.162 56.400 -0.137 0.000 0.814 254 E CB -0.141 29.601 29.700 0.069 0.000 0.762 254 E HN 0.265 nan 8.360 nan 0.000 0.460 255 M N 0.413 119.475 119.600 -0.896 0.000 2.159 255 M HA -0.162 4.320 4.480 0.003 0.000 0.263 255 M C 2.031 177.736 176.300 -0.992 0.000 1.063 255 M CA 1.295 55.580 55.300 -1.690 0.000 1.110 255 M CB -0.097 31.827 32.600 -1.127 0.000 1.374 255 M HN 0.072 nan 8.290 nan 0.000 0.411 256 F N 1.402 120.961 119.950 -0.652 0.000 2.095 256 F HA -0.196 4.337 4.527 0.011 0.000 0.298 256 F C 2.028 177.567 175.800 -0.435 0.000 1.104 256 F CA 1.878 59.611 58.000 -0.445 0.000 1.232 256 F CB -0.401 38.472 39.000 -0.211 0.000 0.987 256 F HN 0.095 nan 8.300 nan 0.000 0.475 257 K N -0.119 120.069 120.400 -0.353 0.000 2.063 257 K HA -0.173 4.149 4.320 0.003 0.000 0.208 257 K C 2.270 178.565 176.600 -0.508 0.000 1.048 257 K CA 1.370 57.455 56.287 -0.336 0.000 0.928 257 K CB -0.530 31.957 32.500 -0.021 0.000 0.713 257 K HN 0.363 nan 8.250 nan 0.000 0.442 258 A N 1.076 123.344 122.820 -0.921 0.000 1.929 258 A HA -0.051 4.270 4.320 0.003 0.000 0.216 258 A C 2.054 179.247 177.584 -0.650 0.000 1.176 258 A CA 0.917 52.380 52.037 -0.957 0.000 0.628 258 A CB -0.430 17.937 19.000 -1.055 0.000 0.816 258 A HN 0.135 nan 8.150 nan 0.000 0.444 259 L N -0.602 120.114 121.223 -0.845 0.000 2.141 259 L HA -0.114 4.227 4.340 0.003 0.000 0.209 259 L C 2.674 179.022 176.870 -0.870 0.000 1.094 259 L CA 1.229 55.496 54.840 -0.954 0.000 0.763 259 L CB -0.500 40.592 42.059 -1.610 0.000 0.908 259 L HN 0.293 nan 8.230 nan 0.000 0.437 260 S N 0.591 115.819 115.700 -0.786 0.000 2.419 260 S HA -0.131 4.340 4.470 0.003 0.000 0.233 260 S C 1.696 176.167 174.600 -0.215 0.000 1.016 260 S CA 1.447 59.383 58.200 -0.441 0.000 0.974 260 S CB -0.198 62.659 63.200 -0.571 0.000 0.786 260 S HN 0.530 nan 8.310 nan 0.000 0.492 261 I N -2.007 118.429 120.570 -0.224 0.000 3.883 261 I HA 0.478 4.650 4.170 0.003 0.000 0.326 261 I C 1.042 177.115 176.117 -0.073 0.000 1.283 261 I CA 0.430 61.669 61.300 -0.101 0.000 1.161 261 I CB -0.305 37.674 38.000 -0.035 0.000 1.012 261 I HN 0.132 nan 8.210 nan 0.000 0.421 262 G N 1.190 109.920 108.800 -0.117 0.000 2.182 262 G HA2 -0.228 3.734 3.960 0.003 0.000 0.248 262 G HA3 -0.228 3.734 3.960 0.003 0.000 0.248 262 G C 0.996 175.874 174.900 -0.037 0.000 1.042 262 G CA 0.314 45.377 45.100 -0.062 0.000 0.775 262 G HN 0.878 nan 8.290 nan 0.000 0.501 263 A N -1.405 121.376 122.820 -0.064 0.000 2.067 263 A HA 0.418 4.740 4.320 0.003 0.000 0.219 263 A C 1.689 179.286 177.584 0.022 0.000 1.158 263 A CA 2.112 54.157 52.037 0.014 0.000 0.661 263 A CB -0.424 18.592 19.000 0.025 0.000 0.801 263 A HN 2.173 nan 8.150 nan 0.000 0.452 264 C N -5.174 114.113 119.300 -0.022 0.000 3.321 264 C HA 0.706 5.168 4.460 0.003 0.000 0.329 264 C C 0.782 175.760 174.990 -0.019 0.000 1.394 264 C CA -0.947 58.063 59.018 -0.012 0.000 1.291 264 C CB 1.268 28.981 27.740 -0.045 0.000 1.606 264 C HN 0.328 nan 8.230 nan 0.000 0.463 265 R N -0.176 120.317 120.500 -0.012 0.000 2.334 265 R HA 0.449 4.791 4.340 0.003 0.000 0.212 265 R C -0.455 175.837 176.300 -0.013 0.000 0.897 265 R CA 0.312 56.410 56.100 -0.003 0.000 1.056 265 R CB 0.187 30.500 30.300 0.021 0.000 1.046 265 R HN 0.644 nan 8.270 nan 0.000 0.513 266 L N -0.402 120.790 121.223 -0.051 0.000 2.393 266 L HA 0.666 5.008 4.340 0.003 0.000 0.260 266 L C -0.922 175.879 176.870 -0.114 0.000 1.002 266 L CA -1.067 53.728 54.840 -0.075 0.000 0.818 266 L CB 2.175 44.140 42.059 -0.156 0.000 1.369 266 L HN -0.135 nan 8.230 nan 0.000 0.412 267 A N 3.070 125.849 122.820 -0.068 0.000 2.454 267 A HA 0.954 5.275 4.320 0.003 0.000 0.302 267 A C -0.624 176.894 177.584 -0.111 0.000 1.079 267 A CA -0.566 51.443 52.037 -0.048 0.000 0.731 267 A CB 2.011 21.094 19.000 0.138 0.000 1.299 267 A HN 0.784 nan 8.150 nan 0.000 0.413 268 M N 0.273 119.755 119.600 -0.196 0.000 2.769 268 M HA 0.346 4.828 4.480 0.003 0.000 0.309 268 M C -3.059 173.201 176.300 -0.066 0.000 1.427 268 M CA -1.455 53.800 55.300 -0.075 0.000 0.657 268 M CB 0.826 33.398 32.600 -0.047 0.000 1.947 268 M HN 0.194 nan 8.290 nan 0.000 0.396 269 P HA 0.017 nan 4.420 nan 0.000 0.269 269 P C -0.880 176.576 177.300 0.260 0.000 1.217 269 P CA 0.384 63.505 63.100 0.035 0.000 0.783 269 P CB 0.612 32.236 31.700 -0.127 0.000 0.898 270 D N 1.211 121.789 120.400 0.298 0.000 2.303 270 D HA 0.238 4.879 4.640 0.003 0.000 0.236 270 D C 0.973 177.464 176.300 0.320 0.000 1.068 270 D CA -0.485 53.787 54.000 0.453 0.000 0.830 270 D CB 1.544 42.658 40.800 0.524 0.000 1.109 270 D HN 0.260 nan 8.370 nan 0.000 0.496 271 A N 4.692 127.667 122.820 0.259 0.000 1.958 271 A HA -0.235 4.087 4.320 0.003 0.000 0.221 271 A C 2.062 179.513 177.584 -0.222 0.000 1.178 271 A CA 1.622 53.678 52.037 0.032 0.000 0.642 271 A CB -0.452 18.411 19.000 -0.229 0.000 0.816 271 A HN 0.781 nan 8.150 nan 0.000 0.453 272 M N -0.944 118.345 119.600 -0.518 0.000 2.123 272 M HA -0.084 4.398 4.480 0.003 0.000 0.263 272 M C 1.868 178.135 176.300 -0.055 0.000 1.069 272 M CA 1.916 56.989 55.300 -0.379 0.000 1.133 272 M CB -0.154 32.216 32.600 -0.384 0.000 1.356 272 M HN 0.290 nan 8.290 nan 0.000 0.415 273 K N 0.001 120.449 120.400 0.081 0.000 2.217 273 K HA -0.067 4.254 4.320 0.003 0.000 0.202 273 K C 1.675 178.325 176.600 0.082 0.000 1.051 273 K CA 0.852 57.201 56.287 0.104 0.000 0.952 273 K CB -0.144 32.452 32.500 0.160 0.000 0.736 273 K HN 0.319 nan 8.250 nan 0.000 0.453 274 I N 0.225 120.862 120.570 0.111 0.000 3.291 274 I HA -0.049 4.123 4.170 0.003 0.000 0.279 274 I C 0.813 176.975 176.117 0.075 0.000 1.294 274 I CA 0.881 62.250 61.300 0.115 0.000 1.428 274 I CB 0.183 38.272 38.000 0.148 0.000 1.070 274 I HN 0.370 nan 8.210 nan 0.000 0.478 275 G N -0.624 108.203 108.800 0.045 0.000 2.143 275 G HA2 0.089 4.051 3.960 0.003 0.000 0.175 275 G HA3 0.089 4.051 3.960 0.003 0.000 0.175 275 G C 0.856 175.799 174.900 0.072 0.000 1.004 275 G CA -0.195 44.928 45.100 0.038 0.000 0.671 275 G HN 1.141 nan 8.290 nan 0.000 0.512 276 G N -1.568 107.258 108.800 0.043 0.000 2.553 276 G HA2 -0.047 3.915 3.960 0.003 0.000 0.242 276 G HA3 -0.047 3.915 3.960 0.003 0.000 0.242 276 G C 1.042 175.969 174.900 0.045 0.000 1.277 276 G CA 0.716 45.831 45.100 0.024 0.000 0.910 276 G HN 1.239 nan 8.290 nan 0.000 0.576 277 V N 0.731 120.623 119.914 -0.037 0.000 2.358 277 V HA -0.118 4.004 4.120 0.003 0.000 0.246 277 V C 3.186 179.216 176.094 -0.107 0.000 1.047 277 V CA 3.242 65.385 62.300 -0.261 0.000 1.035 277 V CB -1.038 30.275 31.823 -0.849 0.000 0.658 277 V HN 0.925 nan 8.190 nan 0.000 0.452 278 T N 0.339 114.964 114.554 0.118 0.000 2.720 278 T HA -0.137 4.214 4.350 0.003 0.000 0.268 278 T C 1.878 176.672 174.700 0.155 0.000 1.037 278 T CA 1.621 63.857 62.100 0.228 0.000 1.144 278 T CB -0.635 68.445 68.868 0.354 0.000 0.864 278 T HN 0.616 nan 8.240 nan 0.000 0.444 279 G N 0.087 108.977 108.800 0.150 0.000 2.408 279 G HA2 -0.190 3.771 3.960 0.003 0.000 0.217 279 G HA3 -0.190 3.771 3.960 0.003 0.000 0.217 279 G C 1.431 176.410 174.900 0.132 0.000 1.150 279 G CA 0.315 45.488 45.100 0.120 0.000 0.776 279 G HN 0.515 nan 8.290 nan 0.000 0.542 280 W N 1.173 122.457 121.300 -0.025 0.000 2.358 280 W HA -0.035 4.629 4.660 0.006 0.000 0.303 280 W C 2.206 178.707 176.519 -0.031 0.000 1.208 280 W CA 0.897 58.228 57.345 -0.024 0.000 1.274 280 W CB -0.249 29.176 29.460 -0.060 0.000 1.138 280 W HN 0.214 nan 8.180 nan 0.000 0.515 281 I N 0.606 121.315 120.570 0.232 0.000 2.264 281 I HA -0.352 3.820 4.170 0.003 0.000 0.248 281 I C 2.644 178.790 176.117 0.047 0.000 1.111 281 I CA 1.438 62.818 61.300 0.134 0.000 1.382 281 I CB -0.448 37.585 38.000 0.055 0.000 1.060 281 I HN -0.097 nan 8.210 nan 0.000 0.418 282 R N 0.472 120.991 120.500 0.032 0.000 2.073 282 R HA -0.113 4.228 4.340 0.003 0.000 0.234 282 R C 2.428 178.694 176.300 -0.057 0.000 1.134 282 R CA 1.507 57.602 56.100 -0.007 0.000 0.952 282 R CB -0.472 29.830 30.300 0.003 0.000 0.850 282 R HN 0.346 nan 8.270 nan 0.000 0.433 283 A N 0.270 123.024 122.820 -0.109 0.000 2.015 283 A HA -0.165 4.157 4.320 0.003 0.000 0.219 283 A C 2.127 179.591 177.584 -0.201 0.000 1.163 283 A CA 1.755 53.682 52.037 -0.184 0.000 0.646 283 A CB -0.478 18.347 19.000 -0.292 0.000 0.806 283 A HN 0.351 nan 8.150 nan 0.000 0.448 284 S N -0.166 115.406 115.700 -0.212 0.000 2.387 284 S HA 0.042 4.514 4.470 0.003 0.000 0.226 284 S C 2.141 176.721 174.600 -0.034 0.000 1.026 284 S CA 1.377 59.500 58.200 -0.130 0.000 0.972 284 S CB -0.440 62.734 63.200 -0.043 0.000 0.814 284 S HN 0.796 nan 8.310 nan 0.000 0.477 285 A N 1.722 124.530 122.820 -0.019 0.000 1.933 285 A HA 0.097 4.418 4.320 0.003 0.000 0.218 285 A C 2.249 179.846 177.584 0.021 0.000 1.175 285 A CA 1.426 53.463 52.037 0.000 0.000 0.628 285 A CB -0.782 18.215 19.000 -0.005 0.000 0.814 285 A HN 0.591 nan 8.150 nan 0.000 0.444 286 L N -0.861 120.385 121.223 0.038 0.000 2.027 286 L HA -0.180 4.162 4.340 0.003 0.000 0.206 286 L C 3.123 180.126 176.870 0.223 0.000 1.074 286 L CA 1.131 56.071 54.840 0.166 0.000 0.745 286 L CB -0.735 41.412 42.059 0.145 0.000 0.898 286 L HN 0.423 nan 8.230 nan 0.000 0.433 287 A N -0.398 122.469 122.820 0.079 0.000 1.940 287 A HA -0.303 4.019 4.320 0.003 0.000 0.219 287 A C 2.277 179.913 177.584 0.088 0.000 1.176 287 A CA 2.048 54.127 52.037 0.071 0.000 0.631 287 A CB -0.611 18.385 19.000 -0.008 0.000 0.814 287 A HN 0.521 nan 8.150 nan 0.000 0.446 288 Q N -1.246 118.586 119.800 0.053 0.000 2.046 288 Q HA -0.215 4.127 4.340 0.003 0.000 0.200 288 Q C 2.172 178.187 176.000 0.024 0.000 0.975 288 Q CA 1.560 57.383 55.803 0.033 0.000 0.836 288 Q CB -0.118 28.630 28.738 0.016 0.000 0.896 288 Q HN 0.628 nan 8.270 nan 0.000 0.428 289 Q N -0.489 119.317 119.800 0.010 0.000 2.123 289 Q HA -0.097 4.245 4.340 0.003 0.000 0.199 289 Q C 1.654 177.573 176.000 -0.135 0.000 0.966 289 Q CA 1.078 56.828 55.803 -0.090 0.000 0.845 289 Q CB -0.126 28.506 28.738 -0.177 0.000 0.907 289 Q HN 0.413 nan 8.270 nan 0.000 0.439 290 F N 0.165 120.103 119.950 -0.020 0.000 2.802 290 F HA 0.128 4.652 4.527 -0.005 0.000 0.300 290 F C 1.348 177.129 175.800 -0.031 0.000 1.168 290 F CA 0.752 58.733 58.000 -0.032 0.000 1.433 290 F CB 0.030 38.998 39.000 -0.053 0.000 1.115 290 F HN 0.208 nan 8.300 nan 0.000 0.582 291 G N 1.163 110.030 108.800 0.113 0.000 2.212 291 G HA2 -0.244 3.718 3.960 0.003 0.000 0.255 291 G HA3 -0.244 3.718 3.960 0.003 0.000 0.255 291 G C -0.119 174.814 174.900 0.056 0.000 1.062 291 G CA -0.293 44.845 45.100 0.062 0.000 0.815 291 G HN 0.166 nan 8.290 nan 0.000 0.497 292 I N 0.276 120.883 120.570 0.062 0.000 2.389 292 I HA 0.323 4.495 4.170 0.003 0.000 0.288 292 I C -2.211 173.911 176.117 0.009 0.000 0.999 292 I CA -2.741 58.576 61.300 0.028 0.000 1.129 292 I CB 1.637 39.656 38.000 0.031 0.000 1.288 292 I HN -0.177 nan 8.210 nan 0.000 0.444 293 P HA 0.249 nan 4.420 nan 0.000 0.271 293 P C -0.569 176.781 177.300 0.083 0.000 1.216 293 P CA -0.119 62.957 63.100 -0.040 0.000 0.771 293 P CB 0.696 32.202 31.700 -0.324 0.000 0.864 294 M N 2.736 122.424 119.600 0.147 0.000 2.190 294 M HA 0.391 4.873 4.480 0.003 0.000 0.312 294 M C -0.764 175.705 176.300 0.282 0.000 0.990 294 M CA 0.080 55.467 55.300 0.145 0.000 0.927 294 M CB 1.133 33.758 32.600 0.042 0.000 1.571 294 M HN 0.219 nan 8.290 nan 0.000 0.427 295 S N 1.179 117.056 115.700 0.295 0.000 2.766 295 S HA 0.781 5.252 4.470 0.003 0.000 0.307 295 S C -0.744 174.110 174.600 0.423 0.000 1.121 295 S CA -0.878 57.568 58.200 0.410 0.000 0.980 295 S CB 1.869 65.336 63.200 0.445 0.000 1.159 295 S HN 0.788 nan 8.310 nan 0.000 0.546 296 S N 0.181 116.173 115.700 0.486 0.000 2.704 296 S HA 0.548 5.020 4.470 0.003 0.000 0.305 296 S C -1.065 173.794 174.600 0.431 0.000 1.107 296 S CA -0.745 57.775 58.200 0.534 0.000 0.993 296 S CB 1.156 64.616 63.200 0.434 0.000 1.110 296 S HN 0.811 nan 8.310 nan 0.000 0.534 297 H N 1.515 120.774 119.070 0.315 0.000 2.800 297 H HA 0.509 5.067 4.556 0.004 0.000 0.322 297 H C -0.133 175.351 175.328 0.261 0.000 0.979 297 H CA -0.438 55.754 56.048 0.240 0.000 1.277 297 H CB 0.167 30.056 29.762 0.210 0.000 1.484 297 H HN 0.830 nan 8.280 nan 0.000 0.512 298 L N 2.689 123.744 121.223 -0.280 0.000 5.699 298 L HA -0.372 3.970 4.340 0.003 0.000 0.276 298 L C 0.020 176.868 176.870 -0.038 0.000 1.125 298 L CA 1.070 55.704 54.840 -0.344 0.000 1.287 298 L CB -0.882 40.782 42.059 -0.657 0.000 2.083 298 L HN 0.886 nan 8.230 nan 0.000 0.864 299 F N -0.737 119.158 119.950 -0.092 0.000 3.004 299 F HA -0.256 4.272 4.527 0.003 0.000 0.264 299 F C 1.816 177.602 175.800 -0.023 0.000 0.979 299 F CA 1.287 59.241 58.000 -0.077 0.000 0.896 299 F CB -1.646 37.251 39.000 -0.173 0.000 0.813 299 F HN 0.597 nan 8.300 nan 0.000 0.804 300 Q N -0.470 119.391 119.800 0.101 0.000 2.234 300 Q HA -0.237 4.105 4.340 0.003 0.000 0.206 300 Q C 1.462 177.527 176.000 0.109 0.000 0.980 300 Q CA 2.086 57.958 55.803 0.115 0.000 0.869 300 Q CB -0.175 28.658 28.738 0.158 0.000 0.912 300 Q HN 0.645 nan 8.270 nan 0.000 0.436 301 E N 1.369 121.651 120.200 0.136 0.000 2.015 301 E HA -0.062 4.290 4.350 0.003 0.000 0.191 301 E C 1.850 178.519 176.600 0.115 0.000 0.991 301 E CA 1.327 57.799 56.400 0.120 0.000 0.802 301 E CB -0.150 29.645 29.700 0.159 0.000 0.759 301 E HN 0.403 nan 8.360 nan 0.000 0.447 302 I N 0.127 120.735 120.570 0.064 0.000 2.761 302 I HA -0.173 3.999 4.170 0.003 0.000 0.261 302 I C 1.427 177.477 176.117 -0.111 0.000 1.198 302 I CA 0.641 61.921 61.300 -0.033 0.000 1.482 302 I CB 0.166 38.096 38.000 -0.117 0.000 1.100 302 I HN 0.015 nan 8.210 nan 0.000 0.445 303 S N 0.893 116.529 115.700 -0.107 0.000 2.402 303 S HA -0.061 4.411 4.470 0.003 0.000 0.229 303 S C 2.173 176.682 174.600 -0.151 0.000 1.021 303 S CA 1.024 59.086 58.200 -0.231 0.000 0.974 303 S CB -0.230 62.928 63.200 -0.070 0.000 0.800 303 S HN 0.629 nan 8.310 nan 0.000 0.484 304 A N 1.615 124.399 122.820 -0.060 0.000 1.940 304 A HA -0.193 4.129 4.320 0.003 0.000 0.219 304 A C 1.870 179.368 177.584 -0.142 0.000 1.176 304 A CA 1.438 53.420 52.037 -0.093 0.000 0.631 304 A CB -0.807 18.110 19.000 -0.138 0.000 0.814 304 A HN 0.578 nan 8.150 nan 0.000 0.446 305 H N -0.779 118.193 119.070 -0.162 0.000 2.363 305 H HA 0.050 4.607 4.556 0.003 0.000 0.301 305 H C 2.099 177.295 175.328 -0.220 0.000 1.074 305 H CA 1.463 57.412 56.048 -0.165 0.000 1.354 305 H CB -0.084 29.574 29.762 -0.173 0.000 1.397 305 H HN 0.401 nan 8.280 nan 0.000 0.516 306 L N 0.485 121.564 121.223 -0.240 0.000 2.056 306 L HA -0.169 4.173 4.340 0.003 0.000 0.207 306 L C 2.536 179.287 176.870 -0.198 0.000 1.078 306 L CA 0.758 55.298 54.840 -0.499 0.000 0.749 306 L CB -0.355 40.892 42.059 -1.352 0.000 0.901 306 L HN 0.160 nan 8.230 nan 0.000 0.433 307 L N -0.393 120.771 121.223 -0.097 0.000 2.131 307 L HA -0.155 4.186 4.340 0.003 0.000 0.210 307 L C 2.782 179.705 176.870 0.087 0.000 1.092 307 L CA 0.912 55.836 54.840 0.140 0.000 0.759 307 L CB -0.713 41.449 42.059 0.173 0.000 0.903 307 L HN 0.222 nan 8.230 nan 0.000 0.435 308 A N -0.002 122.822 122.820 0.006 0.000 2.070 308 A HA -0.030 4.292 4.320 0.003 0.000 0.220 308 A C 2.176 179.771 177.584 0.018 0.000 1.159 308 A CA 1.568 53.602 52.037 -0.005 0.000 0.656 308 A CB -0.432 18.535 19.000 -0.055 0.000 0.800 308 A HN 0.381 nan 8.150 nan 0.000 0.453 309 A N -1.186 121.654 122.820 0.034 0.000 2.423 309 A HA 0.409 4.731 4.320 0.003 0.000 0.246 309 A C 0.597 178.241 177.584 0.101 0.000 1.278 309 A CA 0.200 52.264 52.037 0.045 0.000 0.903 309 A CB -0.157 18.851 19.000 0.013 0.000 0.997 309 A HN 0.175 nan 8.150 nan 0.000 0.510 310 T N 2.030 116.673 114.554 0.147 0.000 2.770 310 T HA 0.354 4.706 4.350 0.003 0.000 0.297 310 T C -1.807 172.963 174.700 0.118 0.000 0.997 310 T CA -1.019 61.197 62.100 0.194 0.000 0.949 310 T CB 1.529 70.602 68.868 0.341 0.000 0.941 310 T HN 0.070 nan 8.240 nan 0.000 0.457 311 P HA -0.118 nan 4.420 nan 0.000 0.216 311 P C 1.301 178.632 177.300 0.053 0.000 1.157 311 P CA 1.240 64.372 63.100 0.054 0.000 0.880 311 P CB -0.097 31.625 31.700 0.037 0.000 0.791 312 T N -3.730 110.860 114.554 0.060 0.000 3.287 312 T HA 0.589 4.941 4.350 0.003 0.000 0.253 312 T C 0.612 175.369 174.700 0.095 0.000 0.975 312 T CA -0.549 61.583 62.100 0.053 0.000 0.912 312 T CB -0.941 67.947 68.868 0.033 0.000 1.071 312 T HN 0.112 nan 8.240 nan 0.000 0.578 313 A N 0.848 123.742 122.820 0.123 0.000 2.555 313 A HA 0.281 4.602 4.320 0.003 0.000 0.233 313 A C 0.764 178.481 177.584 0.222 0.000 1.060 313 A CA 0.199 52.348 52.037 0.186 0.000 0.759 313 A CB 0.023 19.116 19.000 0.156 0.000 0.995 313 A HN 0.825 nan 8.150 nan 0.000 0.506 314 H N 0.121 119.274 119.070 0.138 0.000 3.539 314 H HA 0.292 4.850 4.556 0.003 0.000 0.134 314 H C -0.679 174.658 175.328 0.015 0.000 1.139 314 H CA -0.414 55.692 56.048 0.097 0.000 1.031 314 H CB 0.529 30.447 29.762 0.260 0.000 1.174 314 H HN 0.674 nan 8.280 nan 0.000 0.297 315 W N 1.493 122.894 121.300 0.170 0.000 2.799 315 W HA 0.493 5.154 4.660 0.002 0.000 0.349 315 W C -1.151 175.532 176.519 0.273 0.000 1.100 315 W CA -0.701 56.760 57.345 0.193 0.000 1.174 315 W CB 1.610 31.240 29.460 0.282 0.000 1.427 315 W HN 0.138 nan 8.180 nan 0.000 0.547 316 L N 1.936 123.462 121.223 0.506 0.000 2.307 316 L HA 0.445 4.787 4.340 0.003 0.000 0.284 316 L C -0.082 176.839 176.870 0.085 0.000 1.023 316 L CA -0.553 54.470 54.840 0.304 0.000 0.810 316 L CB 1.236 43.438 42.059 0.238 0.000 1.231 316 L HN 0.471 nan 8.230 nan 0.000 0.423 317 E N 5.579 125.723 120.200 -0.093 0.000 2.130 317 E HA 0.159 4.511 4.350 0.003 0.000 0.284 317 E C -0.662 175.699 176.600 -0.399 0.000 1.018 317 E CA -0.648 55.364 56.400 -0.648 0.000 0.817 317 E CB 0.766 30.293 29.700 -0.287 0.000 1.078 317 E HN 0.495 nan 8.360 nan 0.000 0.396 318 R N 5.701 125.887 120.500 -0.525 0.000 2.210 318 R HA 0.296 4.638 4.340 0.003 0.000 0.338 318 R C -1.140 174.961 176.300 -0.332 0.000 1.062 318 R CA -0.221 55.669 56.100 -0.350 0.000 0.902 318 R CB 0.192 30.149 30.300 -0.570 0.000 1.050 318 R HN 0.603 nan 8.270 nan 0.000 0.461 319 L N 4.596 125.690 121.223 -0.215 0.000 2.620 319 L HA 0.202 4.544 4.340 0.003 0.000 0.261 319 L C -1.306 175.462 176.870 -0.170 0.000 0.978 319 L CA -0.554 54.172 54.840 -0.190 0.000 0.897 319 L CB 1.743 43.664 42.059 -0.229 0.000 1.207 319 L HN 0.544 nan 8.230 nan 0.000 0.425 320 D N 4.609 124.938 120.400 -0.118 0.000 2.483 320 D HA 0.184 4.826 4.640 0.003 0.000 0.220 320 D C 1.051 177.246 176.300 -0.175 0.000 1.173 320 D CA 0.028 53.963 54.000 -0.109 0.000 0.964 320 D CB 0.836 41.598 40.800 -0.063 0.000 1.046 320 D HN 0.519 nan 8.370 nan 0.000 0.517 321 L N 1.861 122.927 121.223 -0.262 0.000 2.044 321 L HA -0.033 4.309 4.340 0.003 0.000 0.205 321 L C 2.019 178.696 176.870 -0.323 0.000 1.075 321 L CA 0.933 55.570 54.840 -0.338 0.000 0.747 321 L CB -0.175 41.589 42.059 -0.491 0.000 0.903 321 L HN 0.336 nan 8.230 nan 0.000 0.435 322 A N -0.161 122.427 122.820 -0.387 0.000 2.379 322 A HA 0.235 4.557 4.320 0.003 0.000 0.236 322 A C 2.063 179.516 177.584 -0.219 0.000 1.272 322 A CA 0.527 52.310 52.037 -0.424 0.000 0.886 322 A CB -0.606 17.913 19.000 -0.802 0.000 0.962 322 A HN 0.390 nan 8.150 nan 0.000 0.504 323 G N -0.164 108.543 108.800 -0.154 0.000 2.485 323 G HA2 -0.208 3.754 3.960 0.003 0.000 0.221 323 G HA3 -0.208 3.754 3.960 0.003 0.000 0.221 323 G C 1.575 176.439 174.900 -0.060 0.000 1.115 323 G CA 1.386 46.439 45.100 -0.078 0.000 0.751 323 G HN 0.481 nan 8.290 nan 0.000 0.567 324 S N -0.820 114.818 115.700 -0.103 0.000 2.461 324 S HA 0.005 4.477 4.470 0.003 0.000 0.228 324 S C 2.003 176.606 174.600 0.005 0.000 1.005 324 S CA 1.076 59.232 58.200 -0.073 0.000 0.942 324 S CB 0.195 63.266 63.200 -0.216 0.000 0.776 324 S HN 0.570 nan 8.310 nan 0.000 0.514 325 V N -0.329 119.581 119.914 -0.007 0.000 3.253 325 V HA 0.552 4.674 4.120 0.003 0.000 0.320 325 V C -0.047 176.147 176.094 0.166 0.000 1.442 325 V CA -0.651 61.692 62.300 0.072 0.000 1.097 325 V CB -0.726 31.108 31.823 0.018 0.000 1.008 325 V HN 0.410 nan 8.190 nan 0.000 0.463 326 I N -2.902 117.735 120.570 0.113 0.000 2.828 326 I HA 0.716 4.887 4.170 0.003 0.000 0.302 326 I C -0.352 175.808 176.117 0.071 0.000 1.101 326 I CA -0.808 60.571 61.300 0.132 0.000 1.031 326 I CB 2.281 40.336 38.000 0.091 0.000 1.231 326 I HN -0.128 nan 8.210 nan 0.000 0.427 327 E N 4.248 124.483 120.200 0.058 0.000 2.390 327 E HA 0.219 4.571 4.350 0.003 0.000 0.261 327 E C -2.196 174.424 176.600 0.033 0.000 1.076 327 E CA -1.508 54.917 56.400 0.041 0.000 0.905 327 E CB 0.272 29.992 29.700 0.033 0.000 0.984 327 E HN 0.454 nan 8.360 nan 0.000 0.427 328 P HA 0.051 nan 4.420 nan 0.000 0.220 328 P C 0.660 177.975 177.300 0.024 0.000 1.806 328 P CA 0.121 63.244 63.100 0.038 0.000 0.976 328 P CB -0.608 31.118 31.700 0.043 0.000 1.952 329 T N -2.172 112.390 114.554 0.014 0.000 3.023 329 T HA -0.016 4.336 4.350 0.003 0.000 0.266 329 T C 0.754 175.436 174.700 -0.030 0.000 1.093 329 T CA 0.151 62.249 62.100 -0.003 0.000 1.129 329 T CB -0.328 68.540 68.868 -0.001 0.000 0.899 329 T HN 0.066 nan 8.240 nan 0.000 0.491 330 L N 3.571 124.773 121.223 -0.035 0.000 2.331 330 L HA 0.495 4.837 4.340 0.003 0.000 0.278 330 L C 0.095 176.869 176.870 -0.160 0.000 1.106 330 L CA 0.173 54.937 54.840 -0.127 0.000 0.824 330 L CB 0.937 42.926 42.059 -0.117 0.000 1.142 330 L HN 0.421 nan 8.230 nan 0.000 0.443 331 T N 1.003 115.403 114.554 -0.257 0.000 2.916 331 T HA 0.637 4.989 4.350 0.003 0.000 0.292 331 T C -0.583 173.892 174.700 -0.376 0.000 1.055 331 T CA -0.574 61.430 62.100 -0.160 0.000 1.009 331 T CB 1.083 69.908 68.868 -0.071 0.000 1.118 331 T HN 0.221 nan 8.240 nan 0.000 0.497 332 F N 0.918 120.858 119.950 -0.017 0.000 2.449 332 F HA 0.639 5.168 4.527 0.002 0.000 0.342 332 F C 0.217 175.947 175.800 -0.118 0.000 1.127 332 F CA -0.708 57.256 58.000 -0.060 0.000 0.975 332 F CB 1.969 40.936 39.000 -0.054 0.000 1.146 332 F HN 0.651 nan 8.300 nan 0.000 0.444 333 E N 1.662 121.866 120.200 0.007 0.000 2.216 333 E HA 0.543 4.895 4.350 0.003 0.000 0.260 333 E C 0.401 176.968 176.600 -0.055 0.000 0.880 333 E CA -0.364 56.017 56.400 -0.031 0.000 0.765 333 E CB 1.432 31.108 29.700 -0.039 0.000 1.174 333 E HN 0.763 nan 8.360 nan 0.000 0.417 334 G N 3.129 111.877 108.800 -0.085 0.000 2.160 334 G HA2 -0.131 3.831 3.960 0.003 0.000 0.251 334 G HA3 -0.131 3.831 3.960 0.003 0.000 0.251 334 G C 0.962 175.811 174.900 -0.085 0.000 1.008 334 G CA 0.623 45.680 45.100 -0.072 0.000 0.724 334 G HN 1.762 nan 8.290 nan 0.000 0.514 335 G N -1.779 106.908 108.800 -0.189 0.000 2.143 335 G HA2 -0.262 3.700 3.960 0.003 0.000 0.249 335 G HA3 -0.262 3.700 3.960 0.003 0.000 0.249 335 G C -0.042 174.904 174.900 0.077 0.000 0.981 335 G CA 0.642 45.623 45.100 -0.199 0.000 0.665 335 G HN 1.291 nan 8.290 nan 0.000 0.528 336 N N 0.250 118.994 118.700 0.073 0.000 2.321 336 N HA 0.671 5.413 4.740 0.003 0.000 0.299 336 N C 0.148 175.685 175.510 0.046 0.000 1.048 336 N CA -0.114 52.987 53.050 0.086 0.000 0.836 336 N CB 1.665 40.148 38.487 -0.006 0.000 1.269 336 N HN 0.526 nan 8.380 nan 0.000 0.486 337 A N 1.523 124.341 122.820 -0.003 0.000 2.388 337 A HA 0.431 4.752 4.320 0.003 0.000 0.257 337 A C -0.302 177.095 177.584 -0.311 0.000 1.095 337 A CA -0.277 51.505 52.037 -0.424 0.000 0.791 337 A CB 0.326 19.149 19.000 -0.294 0.000 1.029 337 A HN 0.462 nan 8.150 nan 0.000 0.489 338 V N 4.660 124.359 119.914 -0.359 0.000 2.350 338 V HA 0.224 4.346 4.120 0.003 0.000 0.285 338 V C 0.159 176.110 176.094 -0.239 0.000 1.014 338 V CA -0.304 61.856 62.300 -0.233 0.000 0.831 338 V CB 1.038 32.757 31.823 -0.174 0.000 1.000 338 V HN 0.772 nan 8.190 nan 0.000 0.433 339 I N 8.125 128.549 120.570 -0.244 0.000 2.775 339 I HA 0.123 4.294 4.170 0.003 0.000 0.290 339 I C -1.553 174.457 176.117 -0.179 0.000 1.203 339 I CA -0.794 60.333 61.300 -0.289 0.000 1.433 339 I CB 0.760 38.501 38.000 -0.431 0.000 1.354 339 I HN 0.457 nan 8.210 nan 0.000 0.579 340 P HA 0.143 nan 4.420 nan 0.000 0.282 340 P C -1.115 176.166 177.300 -0.031 0.000 1.259 340 P CA -0.435 62.630 63.100 -0.059 0.000 0.826 340 P CB 0.948 32.634 31.700 -0.023 0.000 1.064 341 D N 1.392 121.778 120.400 -0.023 0.000 2.522 341 D HA 0.396 5.038 4.640 0.003 0.000 0.218 341 D C -0.828 175.476 176.300 0.007 0.000 1.149 341 D CA 0.030 54.026 54.000 -0.007 0.000 0.981 341 D CB -0.854 39.938 40.800 -0.014 0.000 1.041 341 D HN 0.201 nan 8.370 nan 0.000 0.518 342 L N 3.058 124.296 121.223 0.025 0.000 2.434 342 L HA 0.534 4.876 4.340 0.003 0.000 0.260 342 L C -2.222 174.664 176.870 0.028 0.000 0.983 342 L CA -2.256 52.595 54.840 0.018 0.000 0.820 342 L CB 2.582 44.648 42.059 0.012 0.000 1.361 342 L HN 0.119 nan 8.230 nan 0.000 0.410 343 P HA 0.203 nan 4.420 nan 0.000 0.270 343 P C 0.407 177.691 177.300 -0.026 0.000 1.223 343 P CA 0.564 63.666 63.100 0.004 0.000 0.785 343 P CB 0.717 32.410 31.700 -0.012 0.000 0.923 344 G N 0.543 109.322 108.800 -0.034 0.000 2.528 344 G HA2 -0.273 3.689 3.960 0.003 0.000 0.262 344 G HA3 -0.273 3.689 3.960 0.003 0.000 0.262 344 G C 0.756 175.530 174.900 -0.209 0.000 1.200 344 G CA 0.089 45.133 45.100 -0.094 0.000 0.951 344 G HN 0.369 nan 8.290 nan 0.000 0.566 345 V N 1.382 121.155 119.914 -0.235 0.000 3.174 345 V HA 0.455 4.577 4.120 0.003 0.000 0.254 345 V C 2.263 178.309 176.094 -0.081 0.000 1.120 345 V CA 1.948 64.031 62.300 -0.362 0.000 1.114 345 V CB -0.033 31.651 31.823 -0.232 0.000 0.756 345 V HN 2.761 nan 8.190 nan 0.000 0.467 346 G N 0.942 109.711 108.800 -0.052 0.000 2.130 346 G HA2 -0.207 3.754 3.960 0.003 0.000 0.216 346 G HA3 -0.207 3.754 3.960 0.003 0.000 0.216 346 G C -0.030 174.854 174.900 -0.028 0.000 0.999 346 G CA -0.106 44.990 45.100 -0.006 0.000 0.686 346 G HN 0.451 nan 8.290 nan 0.000 0.515 347 I N 0.964 121.492 120.570 -0.069 0.000 2.352 347 I HA 0.481 4.652 4.170 0.003 0.000 0.290 347 I C 0.479 176.476 176.117 -0.200 0.000 1.036 347 I CA -0.337 60.880 61.300 -0.139 0.000 1.336 347 I CB 0.908 38.789 38.000 -0.198 0.000 1.407 347 I HN 0.014 nan 8.210 nan 0.000 0.497 348 I N 5.724 126.174 120.570 -0.199 0.000 2.468 348 I HA 0.252 4.423 4.170 0.003 0.000 0.285 348 I C -0.561 175.511 176.117 -0.075 0.000 1.039 348 I CA -0.494 60.716 61.300 -0.151 0.000 1.074 348 I CB 1.238 39.225 38.000 -0.021 0.000 1.228 348 I HN 0.526 nan 8.210 nan 0.000 0.436 349 W N 4.974 126.254 121.300 -0.034 0.000 2.137 349 W HA 0.292 4.953 4.660 0.003 0.000 0.344 349 W C 0.578 177.084 176.519 -0.021 0.000 1.286 349 W CA -0.770 56.536 57.345 -0.066 0.000 1.240 349 W CB 0.462 29.841 29.460 -0.135 0.000 1.141 349 W HN 0.266 nan 8.180 nan 0.000 0.579 350 R N 2.217 122.876 120.500 0.264 0.000 2.937 350 R HA 0.036 4.377 4.340 0.003 0.000 0.264 350 R C 1.148 177.507 176.300 0.099 0.000 1.334 350 R CA -0.313 55.872 56.100 0.142 0.000 1.516 350 R CB 0.364 30.730 30.300 0.110 0.000 1.187 350 R HN 0.493 nan 8.270 nan 0.000 0.609 351 E N 2.342 122.599 120.200 0.096 0.000 2.136 351 E HA -0.328 4.024 4.350 0.003 0.000 0.202 351 E C 1.181 177.779 176.600 -0.004 0.000 1.019 351 E CA 1.846 58.264 56.400 0.030 0.000 0.819 351 E CB 0.123 29.848 29.700 0.042 0.000 0.739 351 E HN 0.528 nan 8.360 nan 0.000 0.458 352 K N 0.828 121.233 120.400 0.008 0.000 2.034 352 K HA -0.193 4.129 4.320 0.003 0.000 0.214 352 K C 1.952 178.529 176.600 -0.039 0.000 1.051 352 K CA 1.487 57.766 56.287 -0.014 0.000 0.931 352 K CB -0.306 32.195 32.500 0.002 0.000 0.715 352 K HN 0.050 nan 8.250 nan 0.000 0.446 353 E N 1.108 121.305 120.200 -0.004 0.000 2.107 353 E HA -0.064 4.288 4.350 0.003 0.000 0.191 353 E C 2.254 178.842 176.600 -0.020 0.000 0.982 353 E CA 0.771 57.167 56.400 -0.006 0.000 0.809 353 E CB -0.307 29.474 29.700 0.135 0.000 0.756 353 E HN 0.401 nan 8.360 nan 0.000 0.459 354 I N 1.432 122.006 120.570 0.006 0.000 2.248 354 I HA -0.240 3.932 4.170 0.003 0.000 0.248 354 I C 2.477 178.550 176.117 -0.072 0.000 1.107 354 I CA 1.393 62.684 61.300 -0.016 0.000 1.373 354 I CB -0.590 37.327 38.000 -0.138 0.000 1.055 354 I HN 0.135 nan 8.210 nan 0.000 0.418 355 G N 0.812 109.545 108.800 -0.112 0.000 2.469 355 G HA2 -0.256 3.706 3.960 0.003 0.000 0.220 355 G HA3 -0.256 3.706 3.960 0.003 0.000 0.220 355 G C 1.705 176.490 174.900 -0.193 0.000 1.136 355 G CA 0.683 45.707 45.100 -0.126 0.000 0.759 355 G HN 0.379 nan 8.290 nan 0.000 0.562 356 K N -0.805 119.382 120.400 -0.355 0.000 2.155 356 K HA -0.012 4.309 4.320 0.003 0.000 0.203 356 K C 1.633 177.884 176.600 -0.582 0.000 1.052 356 K CA 0.909 56.852 56.287 -0.574 0.000 0.948 356 K CB -0.081 31.831 32.500 -0.980 0.000 0.728 356 K HN 0.471 nan 8.250 nan 0.000 0.448 357 Y N 0.383 120.652 120.300 -0.052 0.000 2.458 357 Y HA 0.163 4.715 4.550 0.003 0.000 0.256 357 Y C 0.377 176.246 175.900 -0.052 0.000 1.159 357 Y CA -1.079 56.991 58.100 -0.050 0.000 1.261 357 Y CB -0.030 38.395 38.460 -0.059 0.000 1.119 357 Y HN -0.084 nan 8.280 nan 0.000 0.524 358 L N 0.375 121.618 121.223 0.034 0.000 2.543 358 L HA -0.019 4.322 4.340 0.003 0.000 0.285 358 L C 0.378 177.256 176.870 0.013 0.000 1.236 358 L CA 0.198 55.040 54.840 0.004 0.000 0.871 358 L CB 0.134 42.172 42.059 -0.036 0.000 1.121 358 L HN -0.070 nan 8.230 nan 0.000 0.501 359 V N 0.000 119.921 119.914 0.011 0.000 2.409 359 V HA 0.000 4.122 4.120 0.003 0.000 0.244 359 V CA 0.000 62.307 62.300 0.012 0.000 1.235 359 V CB 0.000 31.833 31.823 0.017 0.000 1.184 359 V HN 0.000 nan 8.190 nan 0.000 0.556