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 1tjp_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWSGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL KARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.684 174.700 -0.027 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 3 T N -0.748 113.789 114.554 -0.027 0.000 2.865 3 T HA 0.723 5.073 4.350 -0.000 0.000 0.294 3 T C 0.688 175.386 174.700 -0.003 0.000 1.119 3 T CA -0.914 61.184 62.100 -0.003 0.000 1.007 3 T CB 1.023 69.893 68.868 0.002 0.000 1.225 3 T HN 0.422 nan 8.240 nan 0.000 0.515 4 L N -0.278 120.961 121.223 0.027 0.000 2.270 4 L HA 0.353 4.693 4.340 -0.000 0.000 0.210 4 L C 0.345 177.225 176.870 0.017 0.000 1.104 4 L CA 0.618 55.468 54.840 0.016 0.000 0.804 4 L CB -0.246 41.827 42.059 0.024 0.000 0.937 4 L HN 0.408 nan 8.230 nan 0.000 0.450 5 L N -1.049 120.203 121.223 0.049 0.000 2.323 5 L HA 0.358 4.698 4.340 -0.000 0.000 0.265 5 L C -0.239 176.528 176.870 -0.172 0.000 1.012 5 L CA -0.919 53.928 54.840 0.011 0.000 0.820 5 L CB 1.372 43.522 42.059 0.151 0.000 1.334 5 L HN -0.108 nan 8.230 nan 0.000 0.427 6 N N 1.849 120.411 118.700 -0.230 0.000 2.452 6 N HA 0.124 4.864 4.740 -0.000 0.000 0.266 6 N C -2.007 173.112 175.510 -0.651 0.000 1.175 6 N CA -1.344 51.499 53.050 -0.345 0.000 0.945 6 N CB 1.325 39.639 38.487 -0.288 0.000 1.063 6 N HN 0.282 nan 8.380 nan 0.000 0.472 7 P HA 0.083 nan 4.420 nan 0.000 0.241 7 P C -0.767 176.130 177.300 -0.672 0.000 1.191 7 P CA 0.765 63.294 63.100 -0.951 0.000 0.771 7 P CB 0.091 31.375 31.700 -0.694 0.000 0.929 8 Y N -1.187 118.832 120.300 -0.467 0.000 2.509 8 Y HA 0.507 5.057 4.550 -0.000 0.000 0.341 8 Y C -0.022 175.510 175.900 -0.613 0.000 1.038 8 Y CA -0.906 56.988 58.100 -0.344 0.000 1.089 8 Y CB 1.232 39.572 38.460 -0.199 0.000 1.241 8 Y HN -0.307 nan 8.280 nan 0.000 0.468 9 F N 1.876 121.849 119.950 0.039 0.000 2.434 9 F HA 0.516 5.043 4.527 -0.000 0.000 0.367 9 F C 0.834 176.488 175.800 -0.243 0.000 1.093 9 F CA -0.445 57.382 58.000 -0.289 0.000 1.085 9 F CB 0.886 39.845 39.000 -0.067 0.000 1.322 9 F HN 0.772 nan 8.300 nan 0.000 0.452 10 G N 3.059 111.660 108.800 -0.332 0.000 2.583 10 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.292 10 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.292 10 G C 1.156 176.045 174.900 -0.019 0.000 1.203 10 G CA 0.684 45.790 45.100 0.011 0.000 0.987 10 G HN 0.741 nan 8.290 nan 0.000 0.554 11 E N 0.028 120.116 120.200 -0.187 0.000 2.435 11 E HA 0.296 4.646 4.350 -0.000 0.000 0.195 11 E C 0.492 176.997 176.600 -0.157 0.000 1.029 11 E CA 0.212 56.405 56.400 -0.346 0.000 0.865 11 E CB -0.041 29.341 29.700 -0.530 0.000 0.833 11 E HN 0.371 nan 8.360 nan 0.000 0.510 12 F N 0.846 121.024 119.950 0.381 0.000 2.385 12 F HA 0.604 5.131 4.527 -0.000 0.000 0.336 12 F C 1.300 177.329 175.800 0.383 0.000 1.100 12 F CA 0.379 58.605 58.000 0.377 0.000 1.116 12 F CB 1.656 40.833 39.000 0.296 0.000 1.166 12 F HN 0.155 nan 8.300 nan 0.000 0.511 13 G N 0.460 109.498 108.800 0.397 0.000 2.456 13 G HA2 0.452 4.411 3.960 -0.000 0.000 0.204 13 G HA3 0.452 4.411 3.960 -0.000 0.000 0.204 13 G C -0.111 174.626 174.900 -0.272 0.000 1.193 13 G CA -0.088 45.053 45.100 0.069 0.000 1.220 13 G HN 1.886 nan 8.290 nan 0.000 0.565 14 G N -1.310 106.967 108.800 -0.872 0.000 2.660 14 G HA2 0.340 4.299 3.960 -0.000 0.000 0.247 14 G HA3 0.340 4.299 3.960 -0.000 0.000 0.247 14 G C -0.109 174.625 174.900 -0.276 0.000 1.328 14 G CA 0.458 45.071 45.100 -0.812 0.000 0.884 14 G HN 1.611 nan 8.290 nan 0.000 0.531 15 M N 0.266 119.664 119.600 -0.336 0.000 2.693 15 M HA 0.317 4.796 4.480 -0.000 0.000 0.224 15 M C -1.103 175.060 176.300 -0.228 0.000 1.149 15 M CA -0.089 55.106 55.300 -0.176 0.000 0.622 15 M CB 1.213 33.736 32.600 -0.129 0.000 1.443 15 M HN 0.411 nan 8.290 nan 0.000 0.431 16 Y N 1.607 121.902 120.300 -0.008 0.000 2.667 16 Y HA 0.377 4.927 4.550 -0.000 0.000 0.340 16 Y C 0.420 176.321 175.900 0.002 0.000 1.303 16 Y CA -0.719 57.389 58.100 0.014 0.000 1.769 16 Y CB -0.115 38.370 38.460 0.041 0.000 1.804 16 Y HN 0.300 nan 8.280 nan 0.000 0.451 17 V N -1.285 118.669 119.914 0.066 0.000 3.046 17 V HA 0.751 4.871 4.120 -0.000 0.000 0.316 17 V C -2.566 173.536 176.094 0.014 0.000 1.104 17 V CA -3.313 59.012 62.300 0.041 0.000 1.006 17 V CB 1.583 33.414 31.823 0.014 0.000 1.058 17 V HN 0.094 nan 8.190 nan 0.000 0.440 18 P HA 0.180 nan 4.420 nan 0.000 0.268 18 P C 0.440 177.707 177.300 -0.056 0.000 1.208 18 P CA 0.074 63.168 63.100 -0.011 0.000 0.777 18 P CB 0.567 32.261 31.700 -0.009 0.000 0.875 19 Q N 2.043 121.812 119.800 -0.052 0.000 2.152 19 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 19 Q C 1.620 177.544 176.000 -0.127 0.000 0.985 19 Q CA 1.619 57.376 55.803 -0.076 0.000 0.863 19 Q CB -0.966 27.741 28.738 -0.053 0.000 0.904 19 Q HN 0.451 nan 8.270 nan 0.000 0.422 20 I N -0.528 119.966 120.570 -0.126 0.000 2.423 20 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 20 I C 1.394 177.270 176.117 -0.401 0.000 1.151 20 I CA 1.294 62.478 61.300 -0.193 0.000 1.421 20 I CB 0.009 37.945 38.000 -0.106 0.000 1.079 20 I HN 0.289 nan 8.210 nan 0.000 0.431 21 L N -0.746 120.263 121.223 -0.355 0.000 2.567 21 L HA 0.027 4.367 4.340 -0.000 0.000 0.225 21 L C 2.088 178.715 176.870 -0.405 0.000 1.119 21 L CA -0.129 54.407 54.840 -0.507 0.000 0.871 21 L CB -0.265 41.587 42.059 -0.344 0.000 1.036 21 L HN 0.193 nan 8.230 nan 0.000 0.459 22 M N 0.032 119.468 119.600 -0.273 0.000 2.117 22 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 22 M C -0.248 175.930 176.300 -0.204 0.000 1.065 22 M CA 1.895 57.080 55.300 -0.191 0.000 1.114 22 M CB -1.970 30.549 32.600 -0.133 0.000 1.361 22 M HN 0.030 nan 8.290 nan 0.000 0.408 23 P HA -0.048 nan 4.420 nan 0.000 0.217 23 P C 1.334 178.515 177.300 -0.200 0.000 1.150 23 P CA 1.778 64.760 63.100 -0.195 0.000 0.832 23 P CB -0.166 31.423 31.700 -0.185 0.000 0.787 24 A N -0.450 122.150 122.820 -0.366 0.000 1.902 24 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 24 A C 2.172 179.708 177.584 -0.080 0.000 1.181 24 A CA 1.474 53.332 52.037 -0.298 0.000 0.623 24 A CB -1.652 16.846 19.000 -0.837 0.000 0.818 24 A HN 0.114 nan 8.150 nan 0.000 0.443 25 L N -0.723 120.438 121.223 -0.103 0.000 2.093 25 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 25 L C 2.289 179.131 176.870 -0.048 0.000 1.085 25 L CA 1.629 56.467 54.840 -0.004 0.000 0.755 25 L CB -0.695 41.362 42.059 -0.003 0.000 0.904 25 L HN 0.495 nan 8.230 nan 0.000 0.435 26 N N -0.600 118.067 118.700 -0.055 0.000 2.188 26 N HA -0.235 4.505 4.740 -0.000 0.000 0.184 26 N C 1.897 177.391 175.510 -0.028 0.000 1.018 26 N CA 0.771 53.797 53.050 -0.039 0.000 0.858 26 N CB -0.034 38.428 38.487 -0.042 0.000 0.989 26 N HN 0.363 nan 8.380 nan 0.000 0.426 27 Q N 0.909 120.699 119.800 -0.017 0.000 2.050 27 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 27 Q C 2.145 178.152 176.000 0.013 0.000 0.980 27 Q CA 1.144 56.952 55.803 0.008 0.000 0.840 27 Q CB -0.068 28.692 28.738 0.037 0.000 0.898 27 Q HN 0.303 nan 8.270 nan 0.000 0.424 28 L N 1.346 122.583 121.223 0.024 0.000 2.017 28 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 28 L C 2.281 179.110 176.870 -0.068 0.000 1.073 28 L CA 2.267 57.100 54.840 -0.011 0.000 0.745 28 L CB -0.679 41.376 42.059 -0.007 0.000 0.894 28 L HN 0.353 nan 8.230 nan 0.000 0.432 29 E N -0.565 119.574 120.200 -0.102 0.000 2.058 29 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 29 E C 2.137 178.744 176.600 0.011 0.000 0.997 29 E CA 1.650 58.003 56.400 -0.079 0.000 0.801 29 E CB -0.189 29.455 29.700 -0.093 0.000 0.746 29 E HN 0.692 nan 8.360 nan 0.000 0.450 30 E N -0.310 119.884 120.200 -0.010 0.000 2.077 30 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 30 E C 1.909 178.487 176.600 -0.036 0.000 0.989 30 E CA 1.013 57.402 56.400 -0.018 0.000 0.800 30 E CB -0.122 29.567 29.700 -0.018 0.000 0.746 30 E HN 0.341 nan 8.360 nan 0.000 0.452 31 A N 0.455 123.258 122.820 -0.028 0.000 1.930 31 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 31 A C 1.946 179.470 177.584 -0.100 0.000 1.175 31 A CA 1.148 53.150 52.037 -0.058 0.000 0.627 31 A CB -0.761 18.218 19.000 -0.035 0.000 0.815 31 A HN 0.496 nan 8.150 nan 0.000 0.443 32 F N 0.704 120.531 119.950 -0.205 0.000 2.102 32 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 32 F C 2.176 177.842 175.800 -0.222 0.000 1.105 32 F CA 1.857 59.707 58.000 -0.250 0.000 1.239 32 F CB -0.427 38.408 39.000 -0.275 0.000 0.991 32 F HN 0.016 nan 8.300 nan 0.000 0.474 33 V N -0.558 119.190 119.914 -0.277 0.000 2.343 33 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 33 V C 2.698 178.605 176.094 -0.312 0.000 1.051 33 V CA 2.022 64.123 62.300 -0.332 0.000 1.036 33 V CB -0.954 30.797 31.823 -0.119 0.000 0.654 33 V HN 0.526 nan 8.190 nan 0.000 0.451 34 S N -0.207 115.353 115.700 -0.234 0.000 2.356 34 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 34 S C 2.167 176.603 174.600 -0.273 0.000 1.032 34 S CA 1.658 59.740 58.200 -0.197 0.000 1.005 34 S CB -0.357 62.761 63.200 -0.137 0.000 0.867 34 S HN 0.613 nan 8.310 nan 0.000 0.449 35 A N 1.212 123.774 122.820 -0.430 0.000 1.940 35 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 35 A C 2.161 179.434 177.584 -0.519 0.000 1.176 35 A CA 1.496 53.115 52.037 -0.697 0.000 0.631 35 A CB -0.698 17.452 19.000 -1.417 0.000 0.814 35 A HN 0.597 nan 8.150 nan 0.000 0.446 36 Q N -0.405 119.080 119.800 -0.524 0.000 2.364 36 Q HA -0.080 4.260 4.340 -0.000 0.000 0.209 36 Q C 1.008 176.908 176.000 -0.166 0.000 0.977 36 Q CA 0.942 56.538 55.803 -0.345 0.000 0.885 36 Q CB -0.088 28.315 28.738 -0.558 0.000 0.941 36 Q HN 0.533 nan 8.270 nan 0.000 0.464 37 K N 0.468 120.770 120.400 -0.164 0.000 2.358 37 K HA 0.066 4.386 4.320 -0.000 0.000 0.197 37 K C -0.020 176.556 176.600 -0.039 0.000 1.025 37 K CA -0.000 56.236 56.287 -0.084 0.000 1.104 37 K CB 0.515 32.962 32.500 -0.088 0.000 0.855 37 K HN 0.025 nan 8.250 nan 0.000 0.531 38 D N 2.030 122.412 120.400 -0.029 0.000 2.396 38 D HA 0.131 4.770 4.640 -0.000 0.000 0.225 38 D C -1.906 174.450 176.300 0.094 0.000 1.121 38 D CA -2.363 51.656 54.000 0.031 0.000 0.853 38 D CB 1.742 42.565 40.800 0.037 0.000 1.043 38 D HN -0.157 nan 8.370 nan 0.000 0.500 39 P HA -0.111 nan 4.420 nan 0.000 0.220 39 P C 1.028 178.382 177.300 0.089 0.000 1.148 39 P CA 0.772 63.917 63.100 0.075 0.000 0.803 39 P CB 0.392 32.118 31.700 0.043 0.000 0.782 40 E N -1.318 118.937 120.200 0.091 0.000 2.107 40 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 40 E C 1.721 178.383 176.600 0.104 0.000 0.982 40 E CA 0.585 57.031 56.400 0.077 0.000 0.809 40 E CB -0.538 29.199 29.700 0.063 0.000 0.756 40 E HN 0.111 nan 8.360 nan 0.000 0.459 41 F N 1.315 121.273 119.950 0.013 0.000 2.146 41 F HA -0.165 4.361 4.527 -0.000 0.000 0.298 41 F C 2.229 178.069 175.800 0.067 0.000 1.096 41 F CA 1.283 59.293 58.000 0.018 0.000 1.275 41 F CB -0.031 38.969 39.000 -0.000 0.000 1.008 41 F HN 0.013 nan 8.300 nan 0.000 0.480 42 Q N 0.579 120.582 119.800 0.338 0.000 2.124 42 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 42 Q C 2.484 178.554 176.000 0.116 0.000 0.977 42 Q CA 1.561 57.527 55.803 0.272 0.000 0.850 42 Q CB -1.165 27.701 28.738 0.214 0.000 0.901 42 Q HN 0.544 nan 8.270 nan 0.000 0.429 43 A N 0.662 123.519 122.820 0.062 0.000 1.929 43 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 43 A C 2.101 179.672 177.584 -0.022 0.000 1.176 43 A CA 1.544 53.590 52.037 0.014 0.000 0.628 43 A CB -0.477 18.530 19.000 0.012 0.000 0.816 43 A HN 0.417 nan 8.150 nan 0.000 0.444 44 Q N -1.705 118.059 119.800 -0.060 0.000 2.079 44 Q HA -0.172 4.167 4.340 -0.000 0.000 0.200 44 Q C 1.843 177.794 176.000 -0.083 0.000 0.974 44 Q CA 1.724 57.462 55.803 -0.108 0.000 0.840 44 Q CB -0.292 28.332 28.738 -0.190 0.000 0.898 44 Q HN 0.567 nan 8.270 nan 0.000 0.430 45 F N 0.813 120.557 119.950 -0.343 0.000 2.102 45 F HA -0.059 4.467 4.527 -0.000 0.000 0.298 45 F C 2.034 177.740 175.800 -0.156 0.000 1.105 45 F CA 1.331 59.139 58.000 -0.319 0.000 1.239 45 F CB -0.988 37.790 39.000 -0.371 0.000 0.991 45 F HN 0.170 nan 8.300 nan 0.000 0.474 46 A N -0.247 122.503 122.820 -0.117 0.000 1.933 46 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 46 A C 1.969 179.484 177.584 -0.116 0.000 1.175 46 A CA 1.983 53.910 52.037 -0.184 0.000 0.628 46 A CB -1.267 17.674 19.000 -0.098 0.000 0.814 46 A HN 0.479 nan 8.150 nan 0.000 0.444 47 D N -0.286 120.074 120.400 -0.066 0.000 2.117 47 D HA -0.122 4.517 4.640 -0.000 0.000 0.197 47 D C 1.829 178.114 176.300 -0.026 0.000 0.987 47 D CA 1.271 55.245 54.000 -0.043 0.000 0.829 47 D CB -0.170 40.608 40.800 -0.037 0.000 0.961 47 D HN 0.433 nan 8.370 nan 0.000 0.460 48 L N -0.164 121.047 121.223 -0.020 0.000 2.056 48 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 48 L C 2.570 179.480 176.870 0.066 0.000 1.078 48 L CA 0.601 55.462 54.840 0.035 0.000 0.749 48 L CB -0.426 41.653 42.059 0.033 0.000 0.901 48 L HN 0.192 nan 8.230 nan 0.000 0.433 49 L N -0.104 121.089 121.223 -0.049 0.000 2.046 49 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 49 L C 2.708 179.551 176.870 -0.044 0.000 1.077 49 L CA 1.436 56.227 54.840 -0.081 0.000 0.747 49 L CB -0.443 41.451 42.059 -0.275 0.000 0.896 49 L HN 0.266 nan 8.230 nan 0.000 0.432 50 K N -0.041 120.328 120.400 -0.052 0.000 2.021 50 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 50 K C 1.693 178.283 176.600 -0.017 0.000 1.047 50 K CA 1.260 57.525 56.287 -0.037 0.000 0.943 50 K CB 0.135 32.610 32.500 -0.041 0.000 0.725 50 K HN 0.249 nan 8.250 nan 0.000 0.439 51 N N -0.723 117.979 118.700 0.004 0.000 2.373 51 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 51 N C 0.957 176.492 175.510 0.041 0.000 1.082 51 N CA 0.545 53.602 53.050 0.011 0.000 0.885 51 N CB 0.372 38.865 38.487 0.011 0.000 0.977 51 N HN 0.282 nan 8.380 nan 0.000 0.462 52 Y N 0.623 120.875 120.300 -0.081 0.000 2.594 52 Y HA 0.412 4.962 4.550 -0.000 0.000 0.283 52 Y C 2.065 177.888 175.900 -0.128 0.000 1.140 52 Y CA 0.551 58.580 58.100 -0.119 0.000 1.261 52 Y CB -0.176 38.227 38.460 -0.094 0.000 1.358 52 Y HN -0.060 nan 8.280 nan 0.000 0.513 53 A N -0.363 122.429 122.820 -0.047 0.000 2.081 53 A HA 0.375 4.695 4.320 -0.000 0.000 0.214 53 A C 1.739 179.293 177.584 -0.051 0.000 1.158 53 A CA 1.013 53.013 52.037 -0.061 0.000 0.724 53 A CB -0.990 18.059 19.000 0.082 0.000 0.826 53 A HN 1.035 nan 8.150 nan 0.000 0.463 54 G N -0.824 107.946 108.800 -0.051 0.000 2.131 54 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.201 54 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.201 54 G C 0.148 175.036 174.900 -0.020 0.000 1.000 54 G CA 0.010 45.086 45.100 -0.039 0.000 0.680 54 G HN 0.543 nan 8.290 nan 0.000 0.514 55 R N 0.729 121.216 120.500 -0.022 0.000 2.615 55 R HA 0.434 4.774 4.340 -0.000 0.000 0.270 55 R C -1.968 174.317 176.300 -0.025 0.000 1.081 55 R CA -1.109 54.978 56.100 -0.022 0.000 1.154 55 R CB 0.603 30.878 30.300 -0.042 0.000 1.063 55 R HN 0.225 nan 8.270 nan 0.000 0.519 56 P HA 0.033 nan 4.420 nan 0.000 0.277 56 P C -0.466 176.836 177.300 0.003 0.000 1.240 56 P CA -0.291 62.803 63.100 -0.009 0.000 0.798 56 P CB 0.787 32.483 31.700 -0.007 0.000 0.979 57 T N -1.349 113.213 114.554 0.014 0.000 2.913 57 T HA 0.583 4.933 4.350 -0.000 0.000 0.287 57 T C 0.515 175.233 174.700 0.029 0.000 1.008 57 T CA -0.771 61.343 62.100 0.024 0.000 1.067 57 T CB 0.669 69.558 68.868 0.035 0.000 0.996 57 T HN 0.540 nan 8.240 nan 0.000 0.513 58 A N 1.674 124.514 122.820 0.032 0.000 2.386 58 A HA 0.545 4.864 4.320 -0.000 0.000 0.246 58 A C -0.153 177.467 177.584 0.061 0.000 1.089 58 A CA -0.629 51.434 52.037 0.042 0.000 0.790 58 A CB -0.146 18.878 19.000 0.040 0.000 1.042 58 A HN 0.938 nan 8.150 nan 0.000 0.497 59 L N 0.999 122.269 121.223 0.079 0.000 2.345 59 L HA 0.483 4.823 4.340 -0.000 0.000 0.274 59 L C -0.299 176.696 176.870 0.208 0.000 0.999 59 L CA 0.293 55.207 54.840 0.124 0.000 0.849 59 L CB 1.634 43.729 42.059 0.060 0.000 1.220 59 L HN 0.627 nan 8.230 nan 0.000 0.422 60 T N 4.338 119.009 114.554 0.194 0.000 2.767 60 T HA 0.302 4.651 4.350 -0.000 0.000 0.284 60 T C -0.284 174.454 174.700 0.064 0.000 0.973 60 T CA -0.449 61.728 62.100 0.128 0.000 0.996 60 T CB 1.024 69.925 68.868 0.055 0.000 0.927 60 T HN 0.444 nan 8.240 nan 0.000 0.456 61 K N 1.853 122.198 120.400 -0.091 0.000 2.276 61 K HA 0.300 4.620 4.320 -0.000 0.000 0.283 61 K C -0.675 175.767 176.600 -0.263 0.000 1.044 61 K CA -0.575 55.407 56.287 -0.508 0.000 0.944 61 K CB 0.390 32.540 32.500 -0.583 0.000 1.012 61 K HN 0.613 nan 8.250 nan 0.000 0.472 62 C N 4.905 124.048 119.300 -0.261 0.000 2.494 62 C HA 0.194 4.654 4.460 -0.000 0.000 0.424 62 C C 1.621 176.529 174.990 -0.137 0.000 1.188 62 C CA -0.479 58.453 59.018 -0.145 0.000 1.620 62 C CB -0.431 27.246 27.740 -0.105 0.000 1.706 62 C HN 1.028 nan 8.230 nan 0.000 0.543 63 Q N 1.136 120.858 119.800 -0.130 0.000 2.181 63 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 63 Q C 1.615 177.567 176.000 -0.080 0.000 0.980 63 Q CA 2.372 58.113 55.803 -0.103 0.000 0.862 63 Q CB -0.934 27.754 28.738 -0.084 0.000 0.905 63 Q HN 0.880 nan 8.270 nan 0.000 0.429 64 N N -0.166 118.499 118.700 -0.058 0.000 2.166 64 N HA -0.014 4.726 4.740 -0.000 0.000 0.186 64 N C 1.814 177.251 175.510 -0.122 0.000 1.019 64 N CA 1.265 54.285 53.050 -0.050 0.000 0.856 64 N CB -0.145 38.357 38.487 0.025 0.000 0.993 64 N HN 0.501 nan 8.380 nan 0.000 0.426 65 I N 0.631 121.131 120.570 -0.117 0.000 2.394 65 I HA -0.181 3.988 4.170 -0.000 0.000 0.251 65 I C 1.917 177.945 176.117 -0.149 0.000 1.136 65 I CA 1.126 62.328 61.300 -0.163 0.000 1.425 65 I CB -0.407 37.536 38.000 -0.096 0.000 1.079 65 I HN 0.345 nan 8.210 nan 0.000 0.425 66 T N -1.495 112.989 114.554 -0.116 0.000 3.086 66 T HA 0.390 4.740 4.350 -0.000 0.000 0.250 66 T C 0.824 175.471 174.700 -0.088 0.000 1.074 66 T CA -0.160 61.881 62.100 -0.098 0.000 0.988 66 T CB -0.213 68.601 68.868 -0.089 0.000 0.988 66 T HN 0.186 nan 8.240 nan 0.000 0.530 67 A N 0.820 123.583 122.820 -0.094 0.000 2.567 67 A HA 0.481 4.801 4.320 -0.000 0.000 0.240 67 A C 1.732 179.276 177.584 -0.067 0.000 1.053 67 A CA 0.417 52.409 52.037 -0.075 0.000 0.755 67 A CB -1.142 17.813 19.000 -0.075 0.000 0.978 67 A HN 1.546 nan 8.150 nan 0.000 0.507 68 G N 1.461 110.230 108.800 -0.051 0.000 2.176 68 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.253 68 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.253 68 G C 0.518 175.393 174.900 -0.042 0.000 0.979 68 G CA 1.135 46.209 45.100 -0.043 0.000 0.641 68 G HN 2.405 nan 8.290 nan 0.000 0.530 69 T N -3.493 111.033 114.554 -0.046 0.000 2.888 69 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 69 T C 0.637 175.315 174.700 -0.037 0.000 1.063 69 T CA -0.591 61.484 62.100 -0.042 0.000 1.010 69 T CB 1.692 70.530 68.868 -0.050 0.000 1.214 69 T HN 0.105 nan 8.240 nan 0.000 0.533 70 R N 0.111 120.592 120.500 -0.032 0.000 2.515 70 R HA 0.240 4.580 4.340 -0.000 0.000 0.294 70 R C -0.125 176.160 176.300 -0.027 0.000 1.021 70 R CA -0.229 55.855 56.100 -0.026 0.000 1.081 70 R CB 0.179 30.466 30.300 -0.021 0.000 1.263 70 R HN 0.563 nan 8.270 nan 0.000 0.557 71 T N 1.085 115.618 114.554 -0.035 0.000 2.806 71 T HA 0.188 4.538 4.350 -0.000 0.000 0.290 71 T C 0.115 174.791 174.700 -0.040 0.000 0.966 71 T CA 0.244 62.322 62.100 -0.035 0.000 1.060 71 T CB 1.821 70.662 68.868 -0.045 0.000 0.927 71 T HN -0.079 nan 8.240 nan 0.000 0.485 72 T N 4.142 118.682 114.554 -0.024 0.000 2.770 72 T HA 0.534 4.883 4.350 -0.000 0.000 0.283 72 T C -0.809 173.872 174.700 -0.032 0.000 0.988 72 T CA -0.556 61.519 62.100 -0.041 0.000 0.957 72 T CB 0.740 69.618 68.868 0.016 0.000 0.930 72 T HN 0.305 nan 8.240 nan 0.000 0.443 73 L N 4.578 125.730 121.223 -0.118 0.000 2.333 73 L HA 0.658 4.998 4.340 -0.000 0.000 0.280 73 L C -1.781 174.981 176.870 -0.180 0.000 1.004 73 L CA -0.653 54.142 54.840 -0.074 0.000 0.820 73 L CB 0.883 42.901 42.059 -0.068 0.000 1.247 73 L HN 0.580 nan 8.230 nan 0.000 0.416 74 Y N 4.631 124.928 120.300 -0.006 0.000 2.468 74 Y HA 0.657 5.207 4.550 -0.000 0.000 0.342 74 Y C -0.618 175.287 175.900 0.008 0.000 1.021 74 Y CA -0.643 57.459 58.100 0.003 0.000 1.079 74 Y CB 2.031 40.497 38.460 0.009 0.000 1.226 74 Y HN 0.401 nan 8.280 nan 0.000 0.460 75 L N 3.468 124.790 121.223 0.166 0.000 2.305 75 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 75 L C -0.553 176.386 176.870 0.114 0.000 1.013 75 L CA -1.199 53.705 54.840 0.106 0.000 0.819 75 L CB 1.483 43.575 42.059 0.055 0.000 1.227 75 L HN 0.387 nan 8.230 nan 0.000 0.417 76 K N 3.552 124.010 120.400 0.097 0.000 2.312 76 K HA 0.180 4.500 4.320 -0.000 0.000 0.287 76 K C -0.053 176.587 176.600 0.067 0.000 1.062 76 K CA -0.131 56.207 56.287 0.085 0.000 0.934 76 K CB 0.542 33.093 32.500 0.086 0.000 1.027 76 K HN 0.287 nan 8.250 nan 0.000 0.478 77 R N 4.458 124.995 120.500 0.062 0.000 4.496 77 R HA 0.059 4.399 4.340 -0.000 0.000 0.211 77 R C -0.158 176.173 176.300 0.051 0.000 1.738 77 R CA -0.126 56.004 56.100 0.050 0.000 1.528 77 R CB 0.101 30.426 30.300 0.042 0.000 1.414 77 R HN 0.666 nan 8.270 nan 0.000 0.812 78 E N 1.002 121.239 120.200 0.062 0.000 2.418 78 E HA -0.139 4.210 4.350 -0.000 0.000 0.197 78 E C 1.031 177.673 176.600 0.070 0.000 1.026 78 E CA 0.682 57.129 56.400 0.079 0.000 0.862 78 E CB 0.215 29.985 29.700 0.117 0.000 0.799 78 E HN 0.513 nan 8.360 nan 0.000 0.518 79 D N 0.311 120.743 120.400 0.054 0.000 2.310 79 D HA -0.165 4.474 4.640 -0.000 0.000 0.212 79 D C 1.628 177.943 176.300 0.025 0.000 0.965 79 D CA 0.493 54.517 54.000 0.040 0.000 0.879 79 D CB -0.279 40.538 40.800 0.028 0.000 0.921 79 D HN 0.261 nan 8.370 nan 0.000 0.510 80 L N -0.192 121.047 121.223 0.026 0.000 2.592 80 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 80 L C 0.800 177.682 176.870 0.020 0.000 1.127 80 L CA -0.521 54.330 54.840 0.018 0.000 0.884 80 L CB -0.019 42.050 42.059 0.016 0.000 1.065 80 L HN 0.003 nan 8.230 nan 0.000 0.457 81 L N -0.063 121.176 121.223 0.028 0.000 2.452 81 L HA 0.126 4.465 4.340 -0.000 0.000 0.267 81 L C 0.560 177.446 176.870 0.027 0.000 1.188 81 L CA -0.070 54.790 54.840 0.032 0.000 0.821 81 L CB 0.333 42.418 42.059 0.044 0.000 1.102 81 L HN 0.052 nan 8.230 nan 0.000 0.470 82 H N 3.073 122.091 119.070 -0.086 0.000 3.034 82 H HA 0.357 4.912 4.556 -0.000 0.000 0.324 82 H C 1.064 176.343 175.328 -0.083 0.000 1.015 82 H CA 0.856 56.823 56.048 -0.136 0.000 1.429 82 H CB 0.376 29.966 29.762 -0.287 0.000 1.429 82 H HN 0.775 nan 8.280 nan 0.000 0.585 83 G N 2.470 110.952 108.800 -0.530 0.000 2.234 83 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.235 83 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.235 83 G C 1.243 176.045 174.900 -0.164 0.000 0.997 83 G CA 0.663 45.527 45.100 -0.394 0.000 0.623 83 G HN 1.857 nan 8.290 nan 0.000 0.514 84 G N -0.985 107.758 108.800 -0.096 0.000 2.157 84 G HA2 0.367 4.327 3.960 -0.000 0.000 0.248 84 G HA3 0.367 4.327 3.960 -0.000 0.000 0.248 84 G C 0.595 175.495 174.900 0.001 0.000 0.979 84 G CA 1.136 46.217 45.100 -0.032 0.000 0.650 84 G HN 2.562 nan 8.290 nan 0.000 0.529 85 A N -1.072 121.744 122.820 -0.007 0.000 2.599 85 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 85 A C 0.822 178.418 177.584 0.019 0.000 1.101 85 A CA 0.539 52.603 52.037 0.044 0.000 0.674 85 A CB 0.104 19.112 19.000 0.013 0.000 1.277 85 A HN 1.142 nan 8.150 nan 0.000 0.419 86 H N 0.400 119.489 119.070 0.032 0.000 2.518 86 H HA -0.030 4.526 4.556 -0.000 0.000 0.289 86 H C 0.899 176.268 175.328 0.068 0.000 1.051 86 H CA 1.612 57.688 56.048 0.047 0.000 1.280 86 H CB -0.172 29.617 29.762 0.044 0.000 1.380 86 H HN 0.693 nan 8.280 nan 0.000 0.566 87 K N 0.438 120.455 120.400 -0.639 0.000 2.211 87 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 87 K C 1.998 178.561 176.600 -0.063 0.000 1.047 87 K CA 1.572 57.642 56.287 -0.363 0.000 0.935 87 K CB -0.054 32.301 32.500 -0.243 0.000 0.728 87 K HN 0.282 nan 8.250 nan 0.000 0.452 88 T N 1.631 116.164 114.554 -0.035 0.000 2.803 88 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 88 T C 1.483 176.257 174.700 0.123 0.000 1.052 88 T CA 1.162 63.292 62.100 0.050 0.000 1.136 88 T CB -0.210 68.687 68.868 0.048 0.000 0.864 88 T HN 0.256 nan 8.240 nan 0.000 0.467 89 N N 1.811 120.590 118.700 0.131 0.000 2.043 89 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 89 N C 2.094 177.784 175.510 0.300 0.000 1.037 89 N CA 1.709 54.881 53.050 0.203 0.000 0.851 89 N CB -0.431 38.174 38.487 0.198 0.000 1.027 89 N HN 0.658 nan 8.380 nan 0.000 0.422 90 Q N 0.838 120.796 119.800 0.264 0.000 2.331 90 Q HA 0.024 4.363 4.340 -0.000 0.000 0.203 90 Q C 1.849 177.978 176.000 0.216 0.000 0.944 90 Q CA 0.836 56.829 55.803 0.317 0.000 0.892 90 Q CB -0.433 28.506 28.738 0.335 0.000 0.983 90 Q HN 0.263 nan 8.270 nan 0.000 0.482 91 V N -1.425 118.587 119.914 0.163 0.000 2.667 91 V HA -0.095 4.025 4.120 -0.000 0.000 0.252 91 V C 2.083 178.208 176.094 0.052 0.000 1.065 91 V CA 1.161 63.529 62.300 0.114 0.000 1.083 91 V CB -0.757 31.100 31.823 0.057 0.000 0.692 91 V HN 0.351 nan 8.190 nan 0.000 0.468 92 L N 1.283 122.548 121.223 0.071 0.000 2.093 92 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 92 L C 2.821 179.542 176.870 -0.249 0.000 1.085 92 L CA 1.669 56.521 54.840 0.020 0.000 0.755 92 L CB -1.105 41.070 42.059 0.193 0.000 0.904 92 L HN 0.484 nan 8.230 nan 0.000 0.435 93 G N -1.170 107.290 108.800 -0.567 0.000 2.402 93 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.216 93 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.216 93 G C 1.507 176.101 174.900 -0.510 0.000 1.162 93 G CA 0.152 44.340 45.100 -1.520 0.000 0.777 93 G HN 0.330 nan 8.290 nan 0.000 0.539 94 Q N 0.062 119.843 119.800 -0.032 0.000 2.167 94 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 94 Q C 2.996 179.029 176.000 0.056 0.000 0.970 94 Q CA 1.009 56.925 55.803 0.188 0.000 0.855 94 Q CB -0.182 28.739 28.738 0.305 0.000 0.911 94 Q HN 0.482 nan 8.270 nan 0.000 0.438 95 A N 0.884 123.707 122.820 0.005 0.000 1.930 95 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 95 A C 2.044 179.600 177.584 -0.046 0.000 1.175 95 A CA 0.922 52.955 52.037 -0.007 0.000 0.627 95 A CB -0.569 18.413 19.000 -0.030 0.000 0.815 95 A HN 0.273 nan 8.150 nan 0.000 0.443 96 L N -0.636 120.517 121.223 -0.117 0.000 2.083 96 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 96 L C 2.519 179.474 176.870 0.140 0.000 1.083 96 L CA 0.852 55.629 54.840 -0.105 0.000 0.752 96 L CB -0.468 41.315 42.059 -0.460 0.000 0.899 96 L HN 0.386 nan 8.230 nan 0.000 0.433 97 L N -0.554 120.776 121.223 0.178 0.000 2.056 97 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 97 L C 2.913 179.760 176.870 -0.038 0.000 1.078 97 L CA 1.121 56.034 54.840 0.122 0.000 0.749 97 L CB -0.733 41.361 42.059 0.059 0.000 0.901 97 L HN 0.244 nan 8.230 nan 0.000 0.433 98 A N 0.440 123.178 122.820 -0.136 0.000 1.883 98 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 98 A C 2.301 179.889 177.584 0.007 0.000 1.186 98 A CA 1.990 53.966 52.037 -0.102 0.000 0.624 98 A CB -0.404 18.596 19.000 0.000 0.000 0.822 98 A HN 0.343 nan 8.150 nan 0.000 0.444 99 K N -0.989 119.422 120.400 0.018 0.000 2.148 99 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 99 K C 2.318 178.944 176.600 0.043 0.000 1.050 99 K CA 1.269 57.573 56.287 0.028 0.000 0.942 99 K CB -0.157 32.348 32.500 0.008 0.000 0.724 99 K HN 0.477 nan 8.250 nan 0.000 0.446 100 R N 0.907 121.449 120.500 0.070 0.000 2.120 100 R HA -0.043 4.296 4.340 -0.000 0.000 0.234 100 R C 1.833 178.157 176.300 0.040 0.000 1.123 100 R CA 1.306 57.451 56.100 0.075 0.000 0.975 100 R CB 0.005 30.371 30.300 0.109 0.000 0.866 100 R HN 0.170 nan 8.270 nan 0.000 0.446 101 M N -0.881 118.739 119.600 0.033 0.000 2.595 101 M HA 0.133 4.613 4.480 -0.000 0.000 0.248 101 M C 0.914 177.244 176.300 0.050 0.000 1.119 101 M CA 0.878 56.201 55.300 0.038 0.000 1.079 101 M CB 0.891 33.520 32.600 0.048 0.000 1.472 101 M HN 0.501 nan 8.290 nan 0.000 0.501 102 G N 1.092 109.920 108.800 0.046 0.000 2.143 102 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.249 102 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.249 102 G C -0.065 174.870 174.900 0.059 0.000 0.981 102 G CA -0.167 44.960 45.100 0.045 0.000 0.665 102 G HN 0.306 nan 8.290 nan 0.000 0.528 103 K N 0.629 121.076 120.400 0.079 0.000 2.185 103 K HA 0.536 4.856 4.320 -0.000 0.000 0.271 103 K C 1.350 178.002 176.600 0.086 0.000 1.013 103 K CA 0.364 56.716 56.287 0.108 0.000 0.943 103 K CB 1.468 34.073 32.500 0.176 0.000 0.998 103 K HN 0.512 nan 8.250 nan 0.000 0.468 104 S N 0.144 115.894 115.700 0.082 0.000 2.603 104 S HA 0.156 4.626 4.470 -0.000 0.000 0.232 104 S C 0.049 174.686 174.600 0.062 0.000 1.016 104 S CA -0.380 57.855 58.200 0.058 0.000 0.976 104 S CB 0.417 63.642 63.200 0.040 0.000 0.921 104 S HN 0.582 nan 8.310 nan 0.000 0.516 105 E N 0.778 121.033 120.200 0.092 0.000 2.288 105 E HA 0.562 4.912 4.350 -0.000 0.000 0.268 105 E C -1.417 175.253 176.600 0.118 0.000 0.885 105 E CA -0.878 55.574 56.400 0.087 0.000 0.767 105 E CB 1.762 31.514 29.700 0.086 0.000 1.220 105 E HN 0.138 nan 8.360 nan 0.000 0.427 106 I N 2.904 123.522 120.570 0.080 0.000 2.465 106 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 106 I C -0.395 175.746 176.117 0.041 0.000 1.014 106 I CA -0.577 60.767 61.300 0.072 0.000 1.093 106 I CB 1.465 39.495 38.000 0.049 0.000 1.267 106 I HN 0.493 nan 8.210 nan 0.000 0.431 107 I N 4.798 125.394 120.570 0.043 0.000 2.441 107 I HA 0.720 4.889 4.170 -0.000 0.000 0.295 107 I C 0.038 176.248 176.117 0.155 0.000 0.994 107 I CA -0.392 60.958 61.300 0.085 0.000 1.144 107 I CB 2.051 40.114 38.000 0.105 0.000 1.314 107 I HN 0.675 nan 8.210 nan 0.000 0.445 108 A N 5.360 128.271 122.820 0.152 0.000 2.556 108 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 108 A C -1.102 176.638 177.584 0.261 0.000 1.091 108 A CA -0.613 51.554 52.037 0.215 0.000 0.704 108 A CB 1.809 20.828 19.000 0.033 0.000 1.300 108 A HN 0.640 nan 8.150 nan 0.000 0.406 109 E N 0.571 120.964 120.200 0.322 0.000 2.212 109 E HA 0.759 5.109 4.350 -0.000 0.000 0.270 109 E C -1.032 175.678 176.600 0.183 0.000 0.956 109 E CA -0.554 55.985 56.400 0.233 0.000 0.825 109 E CB 1.917 31.729 29.700 0.186 0.000 1.167 109 E HN 0.541 nan 8.360 nan 0.000 0.400 110 T N 0.392 115.010 114.554 0.106 0.000 2.932 110 T HA 0.580 4.930 4.350 -0.000 0.000 0.318 110 T C 0.009 174.729 174.700 0.033 0.000 1.265 110 T CA 0.037 62.180 62.100 0.073 0.000 1.036 110 T CB 1.314 70.220 68.868 0.063 0.000 1.209 110 T HN 0.519 nan 8.240 nan 0.000 0.484 111 G N 1.184 109.993 108.800 0.014 0.000 2.687 111 G HA2 0.440 4.400 3.960 -0.000 0.000 0.222 111 G HA3 0.440 4.400 3.960 -0.000 0.000 0.222 111 G C 1.520 176.431 174.900 0.018 0.000 1.445 111 G CA 0.621 45.729 45.100 0.013 0.000 0.836 111 G HN 0.918 nan 8.290 nan 0.000 0.598 112 A N -0.609 122.220 122.820 0.015 0.000 2.167 112 A HA 0.439 4.759 4.320 -0.000 0.000 0.214 112 A C 1.995 179.594 177.584 0.024 0.000 1.151 112 A CA 1.657 53.706 52.037 0.020 0.000 0.735 112 A CB -0.450 18.561 19.000 0.018 0.000 0.802 112 A HN 1.850 nan 8.150 nan 0.000 0.467 113 G N -1.482 107.331 108.800 0.022 0.000 2.238 113 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 113 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 113 G C 1.041 175.945 174.900 0.006 0.000 0.996 113 G CA 0.876 45.986 45.100 0.017 0.000 0.632 113 G HN 0.484 nan 8.290 nan 0.000 0.503 114 Q N 0.345 120.152 119.800 0.013 0.000 2.079 114 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 114 Q C 1.988 177.984 176.000 -0.006 0.000 0.974 114 Q CA 2.610 58.411 55.803 -0.004 0.000 0.840 114 Q CB -0.492 28.244 28.738 -0.002 0.000 0.898 114 Q HN 0.782 nan 8.270 nan 0.000 0.430 115 H N -1.093 117.934 119.070 -0.072 0.000 2.389 115 H HA 0.054 4.609 4.556 -0.000 0.000 0.299 115 H C 1.669 176.961 175.328 -0.060 0.000 1.081 115 H CA 1.854 57.853 56.048 -0.081 0.000 1.345 115 H CB -0.471 29.236 29.762 -0.092 0.000 1.393 115 H HN 0.351 nan 8.280 nan 0.000 0.520 116 G N -0.099 108.630 108.800 -0.119 0.000 2.446 116 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 116 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 116 G C 1.858 176.664 174.900 -0.155 0.000 1.168 116 G CA 1.203 46.212 45.100 -0.151 0.000 0.771 116 G HN 0.378 nan 8.290 nan 0.000 0.551 117 V N 1.568 121.417 119.914 -0.108 0.000 2.295 117 V HA -0.151 3.968 4.120 -0.000 0.000 0.246 117 V C 3.338 179.359 176.094 -0.121 0.000 1.049 117 V CA 2.116 64.357 62.300 -0.099 0.000 1.024 117 V CB -0.870 30.908 31.823 -0.075 0.000 0.648 117 V HN 0.486 nan 8.190 nan 0.000 0.447 118 A N -0.615 122.117 122.820 -0.146 0.000 1.933 118 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 118 A C 2.470 179.965 177.584 -0.148 0.000 1.175 118 A CA 2.183 54.143 52.037 -0.128 0.000 0.628 118 A CB -0.614 18.323 19.000 -0.105 0.000 0.814 118 A HN 0.512 nan 8.150 nan 0.000 0.444 119 S N -0.220 115.309 115.700 -0.284 0.000 2.383 119 S HA 0.028 4.497 4.470 -0.000 0.000 0.227 119 S C 2.265 176.789 174.600 -0.126 0.000 1.026 119 S CA 1.027 59.080 58.200 -0.244 0.000 0.981 119 S CB -0.359 62.621 63.200 -0.365 0.000 0.818 119 S HN 0.777 nan 8.310 nan 0.000 0.472 120 A N 1.855 124.604 122.820 -0.119 0.000 1.930 120 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 120 A C 2.163 179.724 177.584 -0.039 0.000 1.175 120 A CA 1.468 53.459 52.037 -0.076 0.000 0.627 120 A CB -0.670 18.281 19.000 -0.080 0.000 0.815 120 A HN 0.531 nan 8.150 nan 0.000 0.443 121 L N -2.076 119.137 121.223 -0.017 0.000 2.109 121 L HA 0.226 4.566 4.340 -0.000 0.000 0.207 121 L C 2.383 179.297 176.870 0.073 0.000 1.086 121 L CA 1.934 56.813 54.840 0.065 0.000 0.760 121 L CB -1.147 40.989 42.059 0.127 0.000 0.910 121 L HN 0.147 nan 8.230 nan 0.000 0.437 122 A N -0.087 122.756 122.820 0.038 0.000 1.930 122 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 122 A C 2.427 179.988 177.584 -0.039 0.000 1.175 122 A CA 1.845 53.883 52.037 0.001 0.000 0.627 122 A CB -0.897 18.107 19.000 0.006 0.000 0.815 122 A HN 0.532 nan 8.150 nan 0.000 0.443 123 S N -0.273 115.408 115.700 -0.031 0.000 2.387 123 S HA 0.058 4.528 4.470 -0.000 0.000 0.226 123 S C 2.279 176.857 174.600 -0.037 0.000 1.026 123 S CA 0.964 59.145 58.200 -0.031 0.000 0.972 123 S CB -0.335 62.847 63.200 -0.029 0.000 0.814 123 S HN 0.767 nan 8.310 nan 0.000 0.477 124 A N 1.361 124.163 122.820 -0.031 0.000 1.898 124 A HA -0.006 4.313 4.320 -0.000 0.000 0.216 124 A C 2.101 179.655 177.584 -0.050 0.000 1.181 124 A CA 1.236 53.256 52.037 -0.029 0.000 0.620 124 A CB -0.678 18.317 19.000 -0.009 0.000 0.819 124 A HN 0.423 nan 8.150 nan 0.000 0.442 125 L N -0.591 120.583 121.223 -0.081 0.000 2.093 125 L HA 0.030 4.369 4.340 -0.000 0.000 0.208 125 L C 1.727 178.506 176.870 -0.151 0.000 1.085 125 L CA 1.667 56.406 54.840 -0.168 0.000 0.755 125 L CB -0.248 41.580 42.059 -0.384 0.000 0.904 125 L HN 0.357 nan 8.230 nan 0.000 0.435 126 L N -0.554 120.596 121.223 -0.122 0.000 2.628 126 L HA 0.351 4.691 4.340 -0.000 0.000 0.229 126 L C 1.155 177.988 176.870 -0.061 0.000 1.137 126 L CA 0.355 55.135 54.840 -0.100 0.000 0.909 126 L CB -0.467 41.530 42.059 -0.102 0.000 1.137 126 L HN 0.454 nan 8.230 nan 0.000 0.470 127 G N 1.157 109.926 108.800 -0.050 0.000 2.225 127 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 127 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 127 G C -0.202 174.687 174.900 -0.017 0.000 1.060 127 G CA -0.076 45.005 45.100 -0.032 0.000 0.833 127 G HN 0.239 nan 8.290 nan 0.000 0.498 128 L N -0.638 120.576 121.223 -0.015 0.000 2.334 128 L HA 0.809 5.149 4.340 -0.000 0.000 0.276 128 L C 0.774 177.643 176.870 -0.001 0.000 1.014 128 L CA -0.639 54.203 54.840 0.002 0.000 0.815 128 L CB 1.639 43.706 42.059 0.012 0.000 1.268 128 L HN 0.223 nan 8.230 nan 0.000 0.428 129 K N 1.130 121.535 120.400 0.008 0.000 2.285 129 K HA 0.401 4.720 4.320 -0.000 0.000 0.286 129 K C -0.661 175.937 176.600 -0.002 0.000 1.072 129 K CA -0.352 55.935 56.287 0.000 0.000 0.913 129 K CB 0.875 33.380 32.500 0.007 0.000 1.067 129 K HN 0.704 nan 8.250 nan 0.000 0.479 130 C N 4.874 124.161 119.300 -0.022 0.000 2.303 130 C HA 0.799 5.259 4.460 -0.000 0.000 0.326 130 C C -0.107 174.844 174.990 -0.065 0.000 1.285 130 C CA -0.757 58.239 59.018 -0.036 0.000 1.675 130 C CB -0.225 27.487 27.740 -0.047 0.000 2.289 130 C HN 1.029 nan 8.230 nan 0.000 0.512 131 R N 5.555 126.005 120.500 -0.084 0.000 2.599 131 R HA 0.831 5.171 4.340 -0.000 0.000 0.295 131 R C -1.631 174.534 176.300 -0.225 0.000 0.963 131 R CA -0.721 55.276 56.100 -0.171 0.000 0.883 131 R CB 1.060 31.238 30.300 -0.203 0.000 1.171 131 R HN 0.661 nan 8.270 nan 0.000 0.450 132 I N 2.986 123.391 120.570 -0.276 0.000 2.436 132 I HA 0.316 4.485 4.170 -0.000 0.000 0.289 132 I C -1.005 174.937 176.117 -0.291 0.000 1.010 132 I CA -1.181 59.994 61.300 -0.208 0.000 1.098 132 I CB 1.618 39.551 38.000 -0.112 0.000 1.266 132 I HN 0.539 nan 8.210 nan 0.000 0.434 133 Y N 6.319 126.624 120.300 0.007 0.000 2.320 133 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 133 Y C 0.118 176.014 175.900 -0.006 0.000 1.055 133 Y CA -0.487 57.611 58.100 -0.004 0.000 1.143 133 Y CB 1.605 40.062 38.460 -0.005 0.000 1.193 133 Y HN 0.445 nan 8.280 nan 0.000 0.477 134 M N 2.205 121.882 119.600 0.128 0.000 2.322 134 M HA 0.544 5.024 4.480 -0.000 0.000 0.286 134 M C -0.253 176.057 176.300 0.017 0.000 1.111 134 M CA -0.608 54.726 55.300 0.057 0.000 0.941 134 M CB 1.502 34.115 32.600 0.023 0.000 1.671 134 M HN 0.801 nan 8.290 nan 0.000 0.470 135 G N 2.038 110.843 108.800 0.008 0.000 2.414 135 G HA2 0.336 4.295 3.960 -0.000 0.000 0.236 135 G HA3 0.336 4.295 3.960 -0.000 0.000 0.236 135 G C 0.778 175.641 174.900 -0.061 0.000 1.293 135 G CA 0.286 45.369 45.100 -0.028 0.000 0.869 135 G HN 1.052 nan 8.290 nan 0.000 0.556 136 A N 2.176 124.911 122.820 -0.142 0.000 1.978 136 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 136 A C 2.303 179.878 177.584 -0.015 0.000 1.170 136 A CA 1.773 53.730 52.037 -0.133 0.000 0.636 136 A CB -0.220 18.632 19.000 -0.247 0.000 0.810 136 A HN 0.710 nan 8.150 nan 0.000 0.448 137 K N -0.465 119.938 120.400 0.006 0.000 2.148 137 K HA -0.109 4.210 4.320 -0.000 0.000 0.204 137 K C 1.162 177.774 176.600 0.021 0.000 1.050 137 K CA 1.262 57.564 56.287 0.025 0.000 0.942 137 K CB -0.142 32.376 32.500 0.030 0.000 0.724 137 K HN 0.422 nan 8.250 nan 0.000 0.446 138 D N 0.491 120.899 120.400 0.014 0.000 2.162 138 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 138 D C 1.991 178.301 176.300 0.017 0.000 0.967 138 D CA 0.744 54.755 54.000 0.018 0.000 0.840 138 D CB -0.055 40.755 40.800 0.018 0.000 0.972 138 D HN -0.101 nan 8.370 nan 0.000 0.482 139 V N 1.332 121.250 119.914 0.008 0.000 2.332 139 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 139 V C 2.490 178.596 176.094 0.019 0.000 1.055 139 V CA 1.865 64.172 62.300 0.012 0.000 1.038 139 V CB -0.405 31.418 31.823 0.000 0.000 0.651 139 V HN 0.125 nan 8.190 nan 0.000 0.450 140 E N 1.328 121.540 120.200 0.020 0.000 2.110 140 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 140 E C 2.187 178.795 176.600 0.014 0.000 0.988 140 E CA 1.578 57.990 56.400 0.020 0.000 0.804 140 E CB -0.219 29.496 29.700 0.025 0.000 0.745 140 E HN 0.729 nan 8.360 nan 0.000 0.458 141 R N -0.681 119.830 120.500 0.018 0.000 2.334 141 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 141 R C 0.236 176.551 176.300 0.025 0.000 0.905 141 R CA 0.056 56.168 56.100 0.019 0.000 1.064 141 R CB 0.330 30.647 30.300 0.027 0.000 1.046 141 R HN 0.036 nan 8.270 nan 0.000 0.508 142 Q N 0.740 120.556 119.800 0.027 0.000 2.217 142 Q HA 0.277 4.617 4.340 -0.000 0.000 0.340 142 Q C 0.178 176.204 176.000 0.043 0.000 0.893 142 Q CA -0.139 55.686 55.803 0.038 0.000 1.142 142 Q CB 1.661 30.421 28.738 0.037 0.000 1.288 142 Q HN 0.151 nan 8.270 nan 0.000 0.426 143 S N 1.638 117.357 115.700 0.032 0.000 2.374 143 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 143 S C -0.746 173.900 174.600 0.077 0.000 1.037 143 S CA 1.523 59.745 58.200 0.036 0.000 1.024 143 S CB -0.795 62.402 63.200 -0.006 0.000 0.861 143 S HN 0.363 nan 8.310 nan 0.000 0.456 144 P HA -0.052 nan 4.420 nan 0.000 0.215 144 P C 0.868 178.254 177.300 0.144 0.000 1.157 144 P CA 1.129 64.308 63.100 0.130 0.000 0.868 144 P CB -0.140 31.635 31.700 0.126 0.000 0.788 145 N N -0.977 117.779 118.700 0.093 0.000 2.166 145 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 145 N C 1.533 177.078 175.510 0.059 0.000 1.019 145 N CA 0.554 53.642 53.050 0.062 0.000 0.856 145 N CB -0.362 38.148 38.487 0.039 0.000 0.993 145 N HN -0.100 nan 8.380 nan 0.000 0.426 146 V N 0.670 120.630 119.914 0.077 0.000 2.407 146 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 146 V C 1.793 177.957 176.094 0.116 0.000 1.055 146 V CA 1.400 63.744 62.300 0.072 0.000 1.049 146 V CB -0.588 31.278 31.823 0.071 0.000 0.662 146 V HN 0.300 nan 8.190 nan 0.000 0.455 147 F N 1.226 121.174 119.950 -0.004 0.000 2.146 147 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 147 F C 2.518 178.316 175.800 -0.003 0.000 1.096 147 F CA 1.506 59.505 58.000 -0.002 0.000 1.275 147 F CB -0.374 38.629 39.000 0.003 0.000 1.008 147 F HN -0.015 nan 8.300 nan 0.000 0.480 148 R N -0.330 120.147 120.500 -0.040 0.000 2.083 148 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 148 R C 2.316 178.525 176.300 -0.151 0.000 1.137 148 R CA 2.176 58.196 56.100 -0.134 0.000 0.951 148 R CB -0.567 29.711 30.300 -0.037 0.000 0.851 148 R HN 0.340 nan 8.270 nan 0.000 0.434 149 M N -0.146 119.399 119.600 -0.091 0.000 2.080 149 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 149 M C 2.302 178.535 176.300 -0.111 0.000 1.068 149 M CA 1.808 57.055 55.300 -0.089 0.000 1.109 149 M CB -0.274 32.289 32.600 -0.062 0.000 1.342 149 M HN 0.094 nan 8.290 nan 0.000 0.405 150 R N 0.189 120.615 120.500 -0.124 0.000 2.092 150 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 150 R C 2.122 178.303 176.300 -0.198 0.000 1.119 150 R CA 1.092 57.116 56.100 -0.127 0.000 0.970 150 R CB -0.477 29.786 30.300 -0.063 0.000 0.864 150 R HN 0.365 nan 8.270 nan 0.000 0.440 151 L N 0.205 121.216 121.223 -0.353 0.000 2.131 151 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 151 L C 2.140 178.905 176.870 -0.175 0.000 1.092 151 L CA 1.230 55.870 54.840 -0.334 0.000 0.759 151 L CB -0.185 41.601 42.059 -0.455 0.000 0.903 151 L HN 0.233 nan 8.230 nan 0.000 0.435 152 M N -0.888 118.628 119.600 -0.141 0.000 2.628 152 M HA 0.107 4.587 4.480 -0.000 0.000 0.232 152 M C 1.286 177.546 176.300 -0.066 0.000 1.128 152 M CA 0.738 55.989 55.300 -0.082 0.000 1.040 152 M CB 0.142 32.706 32.600 -0.062 0.000 1.608 152 M HN 0.421 nan 8.290 nan 0.000 0.507 153 G N 0.508 109.262 108.800 -0.076 0.000 2.176 153 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 153 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 153 G C 0.142 175.009 174.900 -0.055 0.000 0.979 153 G CA 0.059 45.125 45.100 -0.057 0.000 0.641 153 G HN 0.668 nan 8.290 nan 0.000 0.530 154 A N -0.078 122.703 122.820 -0.065 0.000 2.340 154 A HA 0.684 5.003 4.320 -0.000 0.000 0.268 154 A C 0.382 177.925 177.584 -0.068 0.000 1.100 154 A CA 0.421 52.418 52.037 -0.067 0.000 0.803 154 A CB 0.612 19.566 19.000 -0.078 0.000 1.043 154 A HN 0.681 nan 8.150 nan 0.000 0.488 155 E N 1.537 121.691 120.200 -0.077 0.000 2.229 155 E HA 0.458 4.807 4.350 -0.000 0.000 0.283 155 E C -1.322 175.210 176.600 -0.114 0.000 1.030 155 E CA -0.405 55.946 56.400 -0.081 0.000 0.836 155 E CB 0.836 30.485 29.700 -0.084 0.000 1.068 155 E HN 0.347 nan 8.360 nan 0.000 0.401 156 V N 6.893 126.755 119.914 -0.086 0.000 2.370 156 V HA 0.338 4.458 4.120 -0.000 0.000 0.283 156 V C 0.017 176.058 176.094 -0.088 0.000 1.023 156 V CA -0.560 61.684 62.300 -0.092 0.000 0.857 156 V CB 1.154 32.952 31.823 -0.042 0.000 0.985 156 V HN 0.642 nan 8.190 nan 0.000 0.443 157 I N 7.252 127.738 120.570 -0.139 0.000 2.382 157 I HA 0.383 4.552 4.170 -0.000 0.000 0.285 157 I C -2.516 173.614 176.117 0.021 0.000 1.007 157 I CA -2.013 59.245 61.300 -0.070 0.000 1.142 157 I CB 2.169 40.067 38.000 -0.170 0.000 1.289 157 I HN 0.406 nan 8.210 nan 0.000 0.453 158 P HA 0.134 nan 4.420 nan 0.000 0.271 158 P C -0.756 176.451 177.300 -0.155 0.000 1.216 158 P CA -0.193 62.846 63.100 -0.103 0.000 0.776 158 P CB 0.933 32.538 31.700 -0.159 0.000 0.881 159 V N 4.373 124.167 119.914 -0.200 0.000 2.378 159 V HA 0.165 4.285 4.120 -0.000 0.000 0.288 159 V C 0.910 176.851 176.094 -0.254 0.000 1.016 159 V CA -0.239 61.980 62.300 -0.135 0.000 0.840 159 V CB 0.825 32.640 31.823 -0.013 0.000 0.994 159 V HN 0.676 nan 8.190 nan 0.000 0.431 160 H N 1.361 120.458 119.070 0.044 0.000 2.575 160 H HA 0.135 4.691 4.556 -0.000 0.000 0.267 160 H C 1.306 176.648 175.328 0.022 0.000 0.966 160 H CA 0.354 56.421 56.048 0.031 0.000 1.165 160 H CB 0.688 30.467 29.762 0.029 0.000 1.433 160 H HN 0.662 nan 8.280 nan 0.000 0.544 161 S N 0.042 115.802 115.700 0.101 0.000 2.593 161 S HA 0.390 4.859 4.470 -0.000 0.000 0.269 161 S C 1.337 175.961 174.600 0.039 0.000 1.334 161 S CA 0.033 58.271 58.200 0.063 0.000 1.015 161 S CB 1.773 64.998 63.200 0.041 0.000 0.912 161 S HN 0.574 nan 8.310 nan 0.000 0.541 162 G N 1.769 110.586 108.800 0.028 0.000 2.611 162 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.301 162 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.301 162 G C 0.960 175.869 174.900 0.014 0.000 1.233 162 G CA 1.190 46.297 45.100 0.013 0.000 0.993 162 G HN 2.063 nan 8.290 nan 0.000 0.553 163 S N 0.504 116.207 115.700 0.005 0.000 2.593 163 S HA 0.475 4.945 4.470 -0.000 0.000 0.217 163 S C 1.738 176.348 174.600 0.017 0.000 0.966 163 S CA 1.387 59.591 58.200 0.007 0.000 0.914 163 S CB -0.009 63.187 63.200 -0.007 0.000 0.776 163 S HN 2.611 nan 8.310 nan 0.000 0.523 164 A N -0.249 122.583 122.820 0.019 0.000 2.783 164 A HA -0.143 4.177 4.320 -0.000 0.000 0.292 164 A C 0.646 178.234 177.584 0.006 0.000 1.495 164 A CA 1.265 53.308 52.037 0.010 0.000 0.787 164 A CB -2.536 16.481 19.000 0.029 0.000 1.017 164 A HN 0.748 nan 8.150 nan 0.000 0.516 165 T N -2.827 111.735 114.554 0.014 0.000 2.573 165 T HA 0.559 4.909 4.350 -0.000 0.000 0.259 165 T C 1.290 176.009 174.700 0.030 0.000 0.886 165 T CA 0.220 62.333 62.100 0.021 0.000 1.110 165 T CB 0.418 69.302 68.868 0.027 0.000 1.421 165 T HN 1.101 nan 8.240 nan 0.000 0.523 166 L N 1.916 123.166 121.223 0.044 0.000 2.013 166 L HA 0.001 4.340 4.340 -0.000 0.000 0.212 166 L C 2.578 179.484 176.870 0.060 0.000 1.073 166 L CA 2.821 57.692 54.840 0.051 0.000 0.753 166 L CB -0.914 41.192 42.059 0.078 0.000 0.890 166 L HN 0.821 nan 8.230 nan 0.000 0.432 167 K N -1.454 119.007 120.400 0.102 0.000 2.147 167 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 167 K C 1.530 178.193 176.600 0.107 0.000 1.049 167 K CA 1.795 58.165 56.287 0.138 0.000 0.936 167 K CB -0.703 31.875 32.500 0.131 0.000 0.722 167 K HN 0.428 nan 8.250 nan 0.000 0.446 168 D N 1.375 121.810 120.400 0.058 0.000 2.183 168 D HA -0.085 4.554 4.640 -0.000 0.000 0.203 168 D C 2.051 178.357 176.300 0.010 0.000 0.969 168 D CA 1.375 55.397 54.000 0.037 0.000 0.842 168 D CB -0.020 40.792 40.800 0.020 0.000 0.957 168 D HN 0.456 nan 8.370 nan 0.000 0.484 169 A N 0.828 123.658 122.820 0.016 0.000 1.930 169 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 169 A C 2.535 180.118 177.584 -0.002 0.000 1.175 169 A CA 0.839 52.890 52.037 0.024 0.000 0.627 169 A CB -0.843 18.198 19.000 0.069 0.000 0.815 169 A HN 0.290 nan 8.150 nan 0.000 0.443 170 C N 0.018 119.314 119.300 -0.006 0.000 2.432 170 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 170 C C 2.678 177.691 174.990 0.038 0.000 1.249 170 C CA 1.168 60.184 59.018 -0.003 0.000 1.725 170 C CB -1.408 26.169 27.740 -0.272 0.000 2.028 170 C HN 0.655 nan 8.230 nan 0.000 0.477 171 N N 0.914 119.643 118.700 0.048 0.000 2.069 171 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 171 N C 1.650 177.105 175.510 -0.091 0.000 1.031 171 N CA 1.457 54.532 53.050 0.042 0.000 0.852 171 N CB -0.634 37.900 38.487 0.078 0.000 1.018 171 N HN 0.580 nan 8.380 nan 0.000 0.423 172 E N 0.894 120.974 120.200 -0.199 0.000 2.106 172 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 172 E C 1.807 178.018 176.600 -0.649 0.000 0.984 172 E CA 1.111 57.245 56.400 -0.444 0.000 0.806 172 E CB -0.307 29.037 29.700 -0.594 0.000 0.750 172 E HN 0.334 nan 8.360 nan 0.000 0.458 173 A N 0.323 122.838 122.820 -0.508 0.000 1.902 173 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 173 A C 2.248 179.584 177.584 -0.413 0.000 1.181 173 A CA 1.404 53.193 52.037 -0.412 0.000 0.623 173 A CB -0.709 18.070 19.000 -0.368 0.000 0.818 173 A HN 0.338 nan 8.150 nan 0.000 0.443 174 L N -1.260 119.770 121.223 -0.321 0.000 2.141 174 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 174 L C 2.849 179.713 176.870 -0.010 0.000 1.094 174 L CA 1.060 55.823 54.840 -0.128 0.000 0.763 174 L CB -0.397 41.645 42.059 -0.028 0.000 0.908 174 L HN 0.367 nan 8.230 nan 0.000 0.437 175 R N -0.267 120.193 120.500 -0.066 0.000 2.081 175 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 175 R C 2.006 178.315 176.300 0.015 0.000 1.131 175 R CA 1.592 57.676 56.100 -0.027 0.000 0.960 175 R CB -0.425 29.835 30.300 -0.067 0.000 0.856 175 R HN 0.314 nan 8.270 nan 0.000 0.436 176 D N 0.119 120.510 120.400 -0.015 0.000 2.097 176 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 176 D C 1.616 178.047 176.300 0.217 0.000 0.989 176 D CA 0.964 55.023 54.000 0.100 0.000 0.827 176 D CB -0.182 40.711 40.800 0.155 0.000 0.966 176 D HN 0.175 nan 8.370 nan 0.000 0.456 177 W N 1.572 122.866 121.300 -0.011 0.000 2.350 177 W HA -0.071 4.589 4.660 0.000 0.000 0.289 177 W C 2.535 179.163 176.519 0.182 0.000 1.215 177 W CA 1.533 58.919 57.345 0.068 0.000 1.236 177 W CB -0.657 28.793 29.460 -0.016 0.000 1.130 177 W HN -0.080 nan 8.180 nan 0.000 0.541 178 S N -0.825 114.995 115.700 0.201 0.000 2.469 178 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 178 S C 1.794 176.523 174.600 0.216 0.000 0.998 178 S CA 1.244 59.513 58.200 0.115 0.000 0.957 178 S CB -0.476 62.755 63.200 0.052 0.000 0.764 178 S HN 0.419 nan 8.310 nan 0.000 0.514 179 G N 0.247 109.147 108.800 0.167 0.000 3.079 179 G HA2 0.158 4.118 3.960 -0.000 0.000 0.233 179 G HA3 0.158 4.118 3.960 -0.000 0.000 0.233 179 G C 0.856 175.737 174.900 -0.031 0.000 1.062 179 G CA 0.415 45.564 45.100 0.081 0.000 0.809 179 G HN 0.552 nan 8.290 nan 0.000 0.535 180 S N -0.240 115.481 115.700 0.035 0.000 2.666 180 S HA 0.092 4.562 4.470 -0.000 0.000 0.239 180 S C 1.768 176.368 174.600 -0.000 0.000 1.031 180 S CA 0.025 58.225 58.200 0.000 0.000 1.015 180 S CB -0.621 62.662 63.200 0.139 0.000 0.981 180 S HN 0.463 nan 8.310 nan 0.000 0.547 181 Y N 1.768 122.067 120.300 -0.002 0.000 2.365 181 Y HA 0.069 4.619 4.550 -0.001 0.000 0.287 181 Y C 1.858 177.787 175.900 0.048 0.000 1.162 181 Y CA 1.136 59.181 58.100 -0.091 0.000 1.260 181 Y CB -0.794 37.303 38.460 -0.606 0.000 0.976 181 Y HN 0.179 nan 8.280 nan 0.000 0.548 182 E N 0.559 120.509 120.200 -0.416 0.000 2.204 182 E HA -0.100 4.249 4.350 -0.000 0.000 0.194 182 E C 1.850 178.449 176.600 -0.001 0.000 0.989 182 E CA 1.808 58.104 56.400 -0.172 0.000 0.824 182 E CB -0.235 29.306 29.700 -0.265 0.000 0.756 182 E HN 0.800 nan 8.360 nan 0.000 0.477 183 T N -3.289 111.282 114.554 0.028 0.000 2.975 183 T HA 0.514 4.864 4.350 -0.000 0.000 0.257 183 T C 0.593 175.388 174.700 0.159 0.000 1.003 183 T CA 0.079 62.226 62.100 0.079 0.000 0.932 183 T CB 0.630 69.522 68.868 0.040 0.000 1.087 183 T HN 0.083 nan 8.240 nan 0.000 0.512 184 A N 1.208 124.179 122.820 0.253 0.000 2.355 184 A HA 0.731 5.051 4.320 -0.000 0.000 0.324 184 A C -1.186 176.711 177.584 0.522 0.000 1.117 184 A CA -0.736 51.493 52.037 0.320 0.000 0.785 184 A CB 1.019 20.198 19.000 0.299 0.000 1.254 184 A HN 0.549 nan 8.150 nan 0.000 0.453 185 H N 0.505 119.738 119.070 0.272 0.000 2.469 185 H HA 0.520 5.076 4.556 -0.000 0.000 0.342 185 H C -1.689 173.606 175.328 -0.055 0.000 1.115 185 H CA -0.620 55.564 56.048 0.227 0.000 1.204 185 H CB 0.935 30.797 29.762 0.166 0.000 1.492 185 H HN 0.559 nan 8.280 nan 0.000 0.499 186 Y N 6.017 125.474 120.300 -1.404 0.000 2.477 186 Y HA 0.206 4.756 4.550 -0.000 0.000 0.349 186 Y C -0.498 174.755 175.900 -1.077 0.000 0.977 186 Y CA -1.223 56.091 58.100 -1.310 0.000 1.214 186 Y CB 0.311 37.648 38.460 -1.872 0.000 1.124 186 Y HN 0.766 nan 8.280 nan 0.000 0.521 187 M N 8.981 128.169 119.600 -0.686 0.000 2.664 187 M HA 0.258 4.738 4.480 -0.000 0.000 0.332 187 M C -1.276 174.711 176.300 -0.522 0.000 1.354 187 M CA -0.345 54.725 55.300 -0.383 0.000 1.399 187 M CB -0.236 32.345 32.600 -0.033 0.000 1.224 187 M HN 0.758 nan 8.290 nan 0.000 0.479 188 L N 3.221 123.825 121.223 -1.031 0.000 2.456 188 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 188 L C 1.224 177.722 176.870 -0.619 0.000 1.189 188 L CA 0.227 54.427 54.840 -1.067 0.000 0.846 188 L CB 1.036 42.223 42.059 -1.454 0.000 1.111 188 L HN 0.814 nan 8.230 nan 0.000 0.475 189 G N 1.720 110.044 108.800 -0.792 0.000 3.042 189 G HA2 0.093 4.052 3.960 -0.000 0.000 0.212 189 G HA3 0.093 4.052 3.960 -0.000 0.000 0.212 189 G C 0.309 174.851 174.900 -0.596 0.000 1.166 189 G CA 0.497 44.838 45.100 -1.265 0.000 0.767 189 G HN 0.583 nan 8.290 nan 0.000 0.546 190 T N -1.710 112.629 114.554 -0.360 0.000 2.754 190 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 190 T C -0.700 173.948 174.700 -0.087 0.000 1.205 190 T CA 0.227 62.212 62.100 -0.191 0.000 1.009 190 T CB 1.237 69.967 68.868 -0.230 0.000 1.368 190 T HN 0.213 nan 8.240 nan 0.000 0.509 191 A N 1.186 123.995 122.820 -0.018 0.000 3.135 191 A HA 0.725 5.045 4.320 -0.000 0.000 0.253 191 A C 0.504 178.111 177.584 0.037 0.000 1.638 191 A CA 0.413 52.455 52.037 0.009 0.000 1.295 191 A CB -1.560 17.448 19.000 0.015 0.000 1.106 191 A HN 1.165 nan 8.150 nan 0.000 0.648 192 A N -0.676 122.175 122.820 0.051 0.000 2.535 192 A HA 0.965 5.285 4.320 -0.000 0.000 0.296 192 A C 0.487 178.109 177.584 0.063 0.000 1.248 192 A CA -0.051 52.062 52.037 0.127 0.000 0.686 192 A CB 0.080 19.224 19.000 0.240 0.000 1.315 192 A HN 2.330 nan 8.150 nan 0.000 0.460 193 G N -1.367 107.445 108.800 0.020 0.000 2.698 193 G HA2 0.079 4.039 3.960 -0.000 0.000 0.225 193 G HA3 0.079 4.039 3.960 -0.000 0.000 0.225 193 G C -2.998 171.810 174.900 -0.153 0.000 1.345 193 G CA -0.210 44.600 45.100 -0.483 0.000 0.871 193 G HN 1.016 nan 8.290 nan 0.000 0.540 194 P HA 0.266 nan 4.420 nan 0.000 0.274 194 P C -0.138 177.234 177.300 0.120 0.000 1.231 194 P CA -0.046 63.076 63.100 0.036 0.000 0.790 194 P CB 0.669 32.399 31.700 0.050 0.000 0.951 195 H N 4.201 123.251 119.070 -0.034 0.000 2.972 195 H HA 0.046 4.602 4.556 -0.000 0.000 0.343 195 H C -1.390 173.878 175.328 -0.099 0.000 1.054 195 H CA -0.699 55.301 56.048 -0.081 0.000 1.412 195 H CB 0.320 29.993 29.762 -0.148 0.000 1.385 195 H HN 0.264 nan 8.280 nan 0.000 0.600 196 P HA -0.048 nan 4.420 nan 0.000 0.257 196 P C 0.438 177.378 177.300 -0.600 0.000 1.281 196 P CA 0.404 62.881 63.100 -1.038 0.000 0.826 196 P CB 0.048 31.113 31.700 -1.059 0.000 1.237 197 Y N 1.686 121.810 120.300 -0.294 0.000 2.114 197 Y HA -0.130 4.419 4.550 -0.000 0.000 0.282 197 Y C -0.215 175.566 175.900 -0.198 0.000 1.165 197 Y CA 2.153 60.100 58.100 -0.256 0.000 1.148 197 Y CB -2.527 35.797 38.460 -0.226 0.000 0.972 197 Y HN 0.183 nan 8.280 nan 0.000 0.504 198 P HA -0.121 nan 4.420 nan 0.000 0.217 198 P C 1.528 178.840 177.300 0.020 0.000 1.150 198 P CA 2.192 65.328 63.100 0.059 0.000 0.832 198 P CB -0.052 31.744 31.700 0.159 0.000 0.787 199 T N -0.825 113.738 114.554 0.015 0.000 2.812 199 T HA -0.019 4.331 4.350 -0.000 0.000 0.264 199 T C 1.764 176.244 174.700 -0.367 0.000 1.042 199 T CA 0.893 62.966 62.100 -0.045 0.000 1.140 199 T CB -0.753 68.102 68.868 -0.022 0.000 0.870 199 T HN 0.043 nan 8.240 nan 0.000 0.445 200 I N 0.816 120.959 120.570 -0.712 0.000 2.226 200 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 200 I C 2.422 178.157 176.117 -0.637 0.000 1.100 200 I CA 0.934 61.544 61.300 -1.149 0.000 1.374 200 I CB -0.328 36.982 38.000 -1.150 0.000 1.057 200 I HN 0.086 nan 8.210 nan 0.000 0.413 201 V N 0.865 120.620 119.914 -0.266 0.000 2.358 201 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 201 V C 2.623 178.733 176.094 0.027 0.000 1.047 201 V CA 1.877 64.155 62.300 -0.037 0.000 1.035 201 V CB -0.804 31.023 31.823 0.007 0.000 0.658 201 V HN 0.429 nan 8.190 nan 0.000 0.452 202 R N 0.196 120.688 120.500 -0.013 0.000 2.083 202 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 202 R C 2.237 178.602 176.300 0.108 0.000 1.137 202 R CA 1.865 57.993 56.100 0.046 0.000 0.951 202 R CB -0.220 30.096 30.300 0.028 0.000 0.851 202 R HN 0.452 nan 8.270 nan 0.000 0.434 203 E N -0.132 120.108 120.200 0.067 0.000 2.204 203 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 203 E C 1.523 178.386 176.600 0.439 0.000 0.989 203 E CA 0.807 57.331 56.400 0.208 0.000 0.824 203 E CB -0.069 29.782 29.700 0.252 0.000 0.756 203 E HN 0.356 nan 8.360 nan 0.000 0.477 204 F N 0.384 120.493 119.950 0.265 0.000 2.797 204 F HA 0.104 4.631 4.527 -0.000 0.000 0.302 204 F C 1.775 177.758 175.800 0.305 0.000 1.130 204 F CA 0.368 58.588 58.000 0.367 0.000 1.387 204 F CB 0.220 39.389 39.000 0.282 0.000 1.107 204 F HN -0.055 nan 8.300 nan 0.000 0.577 205 Q N -0.254 119.771 119.800 0.375 0.000 2.189 205 Q HA 0.106 4.446 4.340 -0.000 0.000 0.223 205 Q C 1.974 178.088 176.000 0.192 0.000 0.828 205 Q CA -0.023 55.937 55.803 0.262 0.000 0.967 205 Q CB 0.328 29.196 28.738 0.217 0.000 1.139 205 Q HN 0.506 nan 8.270 nan 0.000 0.497 206 R N 0.649 121.268 120.500 0.199 0.000 2.280 206 R HA -0.009 4.331 4.340 -0.000 0.000 0.207 206 R C 1.884 178.242 176.300 0.097 0.000 1.043 206 R CA 0.748 56.932 56.100 0.139 0.000 1.006 206 R CB -0.349 30.035 30.300 0.140 0.000 0.885 206 R HN 0.066 nan 8.270 nan 0.000 0.467 207 M N 0.292 119.951 119.600 0.098 0.000 2.460 207 M HA -0.016 4.463 4.480 -0.000 0.000 0.263 207 M C 1.622 177.950 176.300 0.047 0.000 1.071 207 M CA 1.352 56.679 55.300 0.045 0.000 1.096 207 M CB -0.739 31.862 32.600 0.002 0.000 1.408 207 M HN 0.189 nan 8.290 nan 0.000 0.463 208 I N 1.532 122.148 120.570 0.077 0.000 2.142 208 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 208 I C 2.804 178.980 176.117 0.098 0.000 1.078 208 I CA 1.649 62.999 61.300 0.085 0.000 1.343 208 I CB -1.142 36.913 38.000 0.092 0.000 1.046 208 I HN 0.428 nan 8.210 nan 0.000 0.405 209 G N -0.016 108.848 108.800 0.108 0.000 2.408 209 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 209 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 209 G C 1.508 176.354 174.900 -0.090 0.000 1.150 209 G CA 0.398 45.566 45.100 0.114 0.000 0.776 209 G HN 0.397 nan 8.290 nan 0.000 0.542 210 E N 0.438 120.589 120.200 -0.082 0.000 2.051 210 E HA -0.123 4.226 4.350 -0.000 0.000 0.192 210 E C 2.420 178.983 176.600 -0.061 0.000 0.991 210 E CA 1.157 57.490 56.400 -0.110 0.000 0.799 210 E CB -0.097 29.572 29.700 -0.052 0.000 0.748 210 E HN 0.547 nan 8.360 nan 0.000 0.449 211 E N 0.025 120.217 120.200 -0.012 0.000 2.077 211 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 211 E C 2.170 178.785 176.600 0.025 0.000 0.989 211 E CA 1.461 57.863 56.400 0.004 0.000 0.800 211 E CB -0.060 29.649 29.700 0.015 0.000 0.746 211 E HN 0.166 nan 8.360 nan 0.000 0.452 212 T N 1.201 115.798 114.554 0.072 0.000 2.720 212 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 212 T C 1.808 176.606 174.700 0.164 0.000 1.037 212 T CA 1.469 63.649 62.100 0.133 0.000 1.144 212 T CB -0.122 68.902 68.868 0.260 0.000 0.864 212 T HN 0.132 nan 8.240 nan 0.000 0.444 213 K N 1.012 121.493 120.400 0.136 0.000 2.057 213 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 213 K C 2.497 179.119 176.600 0.037 0.000 1.049 213 K CA 1.265 57.617 56.287 0.107 0.000 0.931 213 K CB -0.309 32.057 32.500 -0.224 0.000 0.714 213 K HN 0.278 nan 8.250 nan 0.000 0.440 214 A N 1.006 123.823 122.820 -0.005 0.000 1.898 214 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 214 A C 2.017 179.594 177.584 -0.013 0.000 1.181 214 A CA 1.411 53.442 52.037 -0.011 0.000 0.620 214 A CB -0.462 18.529 19.000 -0.017 0.000 0.819 214 A HN 0.480 nan 8.150 nan 0.000 0.442 215 Q N -1.256 118.535 119.800 -0.016 0.000 2.079 215 Q HA -0.100 4.239 4.340 -0.000 0.000 0.200 215 Q C 1.995 177.933 176.000 -0.102 0.000 0.974 215 Q CA 1.405 57.182 55.803 -0.044 0.000 0.840 215 Q CB -0.254 28.463 28.738 -0.035 0.000 0.898 215 Q HN 0.646 nan 8.270 nan 0.000 0.430 216 I N 0.400 120.901 120.570 -0.115 0.000 2.353 216 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 216 I C 1.754 177.813 176.117 -0.098 0.000 1.119 216 I CA 1.073 62.255 61.300 -0.197 0.000 1.417 216 I CB 0.028 37.926 38.000 -0.169 0.000 1.078 216 I HN 0.154 nan 8.210 nan 0.000 0.421 217 L N -0.049 121.154 121.223 -0.032 0.000 2.046 217 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 217 L C 2.197 179.056 176.870 -0.018 0.000 1.077 217 L CA 1.845 56.678 54.840 -0.011 0.000 0.747 217 L CB -0.757 41.306 42.059 0.006 0.000 0.896 217 L HN 0.297 nan 8.230 nan 0.000 0.432 218 D N 0.222 120.607 120.400 -0.024 0.000 2.117 218 D HA -0.196 4.443 4.640 -0.000 0.000 0.197 218 D C 2.073 178.365 176.300 -0.013 0.000 0.987 218 D CA 1.511 55.502 54.000 -0.015 0.000 0.829 218 D CB 0.185 40.977 40.800 -0.014 0.000 0.961 218 D HN 0.150 nan 8.370 nan 0.000 0.460 219 K N -0.751 119.628 120.400 -0.036 0.000 2.262 219 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 219 K C 1.416 178.026 176.600 0.018 0.000 1.049 219 K CA 0.671 56.954 56.287 -0.006 0.000 0.979 219 K CB 0.410 32.892 32.500 -0.029 0.000 0.773 219 K HN 0.090 nan 8.250 nan 0.000 0.474 220 E N -0.887 119.304 120.200 -0.015 0.000 2.541 220 E HA 0.086 4.436 4.350 -0.000 0.000 0.219 220 E C 0.773 177.380 176.600 0.011 0.000 0.922 220 E CA 0.484 56.894 56.400 0.016 0.000 1.095 220 E CB 1.453 31.159 29.700 0.010 0.000 1.112 220 E HN 0.346 nan 8.360 nan 0.000 0.516 221 G N 2.994 111.794 108.800 0.001 0.000 2.153 221 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 221 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 221 G C 0.284 175.190 174.900 0.010 0.000 0.994 221 G CA 1.071 46.175 45.100 0.007 0.000 0.698 221 G HN 0.351 nan 8.290 nan 0.000 0.521 222 R N -1.915 118.590 120.500 0.008 0.000 2.728 222 R HA 0.729 5.069 4.340 -0.000 0.000 0.274 222 R C -0.485 175.827 176.300 0.019 0.000 1.030 222 R CA -1.333 54.777 56.100 0.016 0.000 0.876 222 R CB 0.718 31.026 30.300 0.013 0.000 1.259 222 R HN 0.135 nan 8.270 nan 0.000 0.468 223 L N 0.798 122.042 121.223 0.035 0.000 2.456 223 L HA 0.479 4.819 4.340 -0.000 0.000 0.257 223 L C -1.946 174.912 176.870 -0.021 0.000 1.162 223 L CA -2.217 52.652 54.840 0.048 0.000 0.808 223 L CB 0.574 42.689 42.059 0.094 0.000 1.136 223 L HN 0.441 nan 8.230 nan 0.000 0.466 224 P HA 0.049 nan 4.420 nan 0.000 0.272 224 P C -0.348 176.883 177.300 -0.115 0.000 1.230 224 P CA -0.276 62.752 63.100 -0.120 0.000 0.788 224 P CB 0.603 32.167 31.700 -0.226 0.000 0.949 225 D N -0.289 120.064 120.400 -0.079 0.000 2.194 225 D HA 0.092 4.732 4.640 -0.000 0.000 0.204 225 D C 0.535 176.771 176.300 -0.107 0.000 0.964 225 D CA 1.246 55.202 54.000 -0.073 0.000 0.846 225 D CB 0.257 41.031 40.800 -0.044 0.000 0.962 225 D HN 0.418 nan 8.370 nan 0.000 0.490 226 A N 0.008 122.753 122.820 -0.124 0.000 2.604 226 A HA 0.513 4.832 4.320 -0.000 0.000 0.295 226 A C -1.077 176.413 177.584 -0.157 0.000 1.067 226 A CA -0.741 51.208 52.037 -0.147 0.000 0.683 226 A CB 1.582 20.531 19.000 -0.085 0.000 1.281 226 A HN -0.045 nan 8.150 nan 0.000 0.407 227 V N -0.634 119.172 119.914 -0.180 0.000 2.555 227 V HA 0.919 5.039 4.120 -0.000 0.000 0.302 227 V C -0.718 175.419 176.094 0.071 0.000 1.038 227 V CA -0.690 61.562 62.300 -0.080 0.000 0.887 227 V CB 1.116 32.858 31.823 -0.135 0.000 0.991 227 V HN 0.700 nan 8.190 nan 0.000 0.434 228 I N 3.771 124.411 120.570 0.116 0.000 2.498 228 I HA 0.913 5.083 4.170 -0.000 0.000 0.290 228 I C 0.113 176.305 176.117 0.125 0.000 1.032 228 I CA -0.568 60.817 61.300 0.142 0.000 1.073 228 I CB 2.017 40.089 38.000 0.119 0.000 1.251 228 I HN 1.061 nan 8.210 nan 0.000 0.426 229 A N 3.990 126.873 122.820 0.106 0.000 2.549 229 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 229 A C -0.436 177.124 177.584 -0.040 0.000 1.061 229 A CA -0.734 51.294 52.037 -0.014 0.000 0.690 229 A CB 1.101 20.004 19.000 -0.163 0.000 1.287 229 A HN 0.952 nan 8.150 nan 0.000 0.402 230 C N 0.505 119.776 119.300 -0.048 0.000 2.657 230 C HA 0.744 5.204 4.460 -0.000 0.000 0.404 230 C C 0.127 175.043 174.990 -0.123 0.000 1.291 230 C CA -0.496 58.491 59.018 -0.053 0.000 2.218 230 C CB -0.259 27.463 27.740 -0.030 0.000 2.687 230 C HN 0.711 nan 8.230 nan 0.000 0.634 231 V N 3.883 123.726 119.914 -0.118 0.000 2.419 231 V HA 0.561 4.681 4.120 -0.000 0.000 0.287 231 V C 0.817 176.847 176.094 -0.106 0.000 1.017 231 V CA 0.654 62.860 62.300 -0.157 0.000 0.844 231 V CB 0.757 32.472 31.823 -0.181 0.000 1.011 231 V HN 1.274 nan 8.190 nan 0.000 0.429 232 G N 3.183 111.935 108.800 -0.079 0.000 2.688 232 G HA2 0.265 4.225 3.960 -0.000 0.000 0.214 232 G HA3 0.265 4.225 3.960 -0.000 0.000 0.214 232 G C 1.186 176.125 174.900 0.064 0.000 1.211 232 G CA 0.957 46.045 45.100 -0.019 0.000 0.853 232 G HN 0.819 nan 8.290 nan 0.000 0.591 233 G N -1.405 107.394 108.800 -0.003 0.000 2.748 233 G HA2 0.409 4.369 3.960 -0.000 0.000 0.204 233 G HA3 0.409 4.369 3.960 -0.000 0.000 0.204 233 G C 1.016 175.933 174.900 0.029 0.000 1.095 233 G CA 0.867 45.978 45.100 0.019 0.000 0.775 233 G HN 1.614 nan 8.290 nan 0.000 0.531 234 G N 0.112 108.899 108.800 -0.022 0.000 2.227 234 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.168 234 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.168 234 G C 1.536 176.514 174.900 0.129 0.000 1.006 234 G CA 1.003 46.125 45.100 0.037 0.000 0.684 234 G HN 1.141 nan 8.290 nan 0.000 0.489 235 S N 1.535 117.269 115.700 0.056 0.000 2.357 235 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 235 S C 2.178 176.785 174.600 0.011 0.000 1.031 235 S CA 1.705 59.954 58.200 0.081 0.000 0.982 235 S CB -0.610 62.674 63.200 0.140 0.000 0.853 235 S HN 0.910 nan 8.310 nan 0.000 0.458 236 N N 2.955 121.543 118.700 -0.186 0.000 2.244 236 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 236 N C 1.917 177.252 175.510 -0.291 0.000 1.016 236 N CA 1.346 54.130 53.050 -0.443 0.000 0.866 236 N CB -0.585 37.254 38.487 -1.079 0.000 0.980 236 N HN 0.559 nan 8.380 nan 0.000 0.430 237 A N 1.302 123.933 122.820 -0.315 0.000 1.898 237 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 237 A C 2.232 179.423 177.584 -0.655 0.000 1.181 237 A CA 0.830 52.515 52.037 -0.588 0.000 0.620 237 A CB -0.618 18.003 19.000 -0.633 0.000 0.819 237 A HN 0.283 nan 8.150 nan 0.000 0.442 238 I N 0.134 120.595 120.570 -0.182 0.000 2.493 238 I HA -0.058 4.112 4.170 -0.000 0.000 0.254 238 I C 2.271 178.385 176.117 -0.005 0.000 1.160 238 I CA 1.239 62.481 61.300 -0.097 0.000 1.445 238 I CB -0.437 37.492 38.000 -0.118 0.000 1.086 238 I HN 0.238 nan 8.210 nan 0.000 0.433 239 G N 0.066 108.863 108.800 -0.005 0.000 2.408 239 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.217 239 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.217 239 G C 1.610 176.565 174.900 0.092 0.000 1.150 239 G CA 1.039 46.178 45.100 0.066 0.000 0.776 239 G HN 0.386 nan 8.290 nan 0.000 0.542 240 M N 0.009 119.640 119.600 0.052 0.000 2.156 240 M HA 0.210 4.690 4.480 -0.000 0.000 0.264 240 M C 1.931 178.504 176.300 0.455 0.000 1.067 240 M CA 1.045 56.465 55.300 0.199 0.000 1.131 240 M CB -0.463 32.212 32.600 0.124 0.000 1.368 240 M HN 0.096 nan 8.290 nan 0.000 0.416 241 F N 0.531 120.606 119.950 0.208 0.000 2.234 241 F HA 0.109 4.636 4.527 -0.000 0.000 0.299 241 F C 2.542 178.468 175.800 0.209 0.000 1.087 241 F CA 0.654 58.791 58.000 0.229 0.000 1.340 241 F CB -2.031 37.061 39.000 0.152 0.000 1.031 241 F HN 0.282 nan 8.300 nan 0.000 0.500 242 A N 0.209 123.225 122.820 0.326 0.000 1.873 242 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 242 A C 1.961 179.613 177.584 0.114 0.000 1.193 242 A CA 2.318 54.472 52.037 0.195 0.000 0.629 242 A CB -1.210 17.873 19.000 0.138 0.000 0.826 242 A HN 0.303 nan 8.150 nan 0.000 0.447 243 D N -2.205 118.196 120.400 0.002 0.000 2.378 243 D HA -0.018 4.621 4.640 -0.000 0.000 0.222 243 D C 0.878 177.014 176.300 -0.273 0.000 0.980 243 D CA 0.675 54.568 54.000 -0.179 0.000 0.907 243 D CB -0.161 40.439 40.800 -0.333 0.000 0.899 243 D HN 0.437 nan 8.370 nan 0.000 0.527 244 F N -0.642 119.355 119.950 0.079 0.000 2.695 244 F HA 0.320 4.847 4.527 -0.000 0.000 0.303 244 F C 1.772 177.586 175.800 0.023 0.000 1.091 244 F CA -0.255 57.771 58.000 0.042 0.000 1.300 244 F CB -0.029 38.990 39.000 0.032 0.000 1.071 244 F HN -0.037 nan 8.300 nan 0.000 0.578 245 I N 0.415 121.096 120.570 0.186 0.000 2.208 245 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 245 I C 1.535 177.709 176.117 0.096 0.000 1.097 245 I CA 1.308 62.683 61.300 0.125 0.000 1.363 245 I CB -0.260 37.821 38.000 0.134 0.000 1.051 245 I HN 0.117 nan 8.210 nan 0.000 0.413 246 N N 0.331 119.085 118.700 0.090 0.000 2.461 246 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 246 N C -0.256 175.295 175.510 0.069 0.000 1.134 246 N CA 0.606 53.698 53.050 0.070 0.000 0.878 246 N CB -0.123 38.399 38.487 0.058 0.000 0.972 246 N HN 0.276 nan 8.380 nan 0.000 0.456 247 D N 0.455 120.914 120.400 0.097 0.000 2.500 247 D HA 0.036 4.676 4.640 -0.000 0.000 0.219 247 D C 1.271 177.612 176.300 0.069 0.000 1.137 247 D CA 0.052 54.113 54.000 0.102 0.000 0.946 247 D CB 0.783 41.696 40.800 0.189 0.000 1.022 247 D HN 0.220 nan 8.370 nan 0.000 0.518 248 T N -1.707 112.872 114.554 0.041 0.000 2.897 248 T HA -0.214 4.135 4.350 -0.000 0.000 0.271 248 T C 1.862 176.561 174.700 -0.002 0.000 1.084 248 T CA 1.325 63.435 62.100 0.016 0.000 1.123 248 T CB -0.053 68.823 68.868 0.014 0.000 0.865 248 T HN 0.231 nan 8.240 nan 0.000 0.496 249 S N 0.390 116.093 115.700 0.004 0.000 2.522 249 S HA 0.148 4.618 4.470 -0.000 0.000 0.227 249 S C 0.665 175.242 174.600 -0.038 0.000 0.986 249 S CA -0.321 57.871 58.200 -0.012 0.000 0.929 249 S CB -0.554 62.645 63.200 -0.002 0.000 0.769 249 S HN 0.388 nan 8.310 nan 0.000 0.529 250 V N 2.595 122.484 119.914 -0.042 0.000 2.385 250 V HA 0.592 4.711 4.120 -0.000 0.000 0.269 250 V C 1.088 177.091 176.094 -0.151 0.000 1.043 250 V CA -0.462 61.771 62.300 -0.113 0.000 0.906 250 V CB 0.450 32.191 31.823 -0.137 0.000 0.995 250 V HN 0.445 nan 8.190 nan 0.000 0.467 251 G N 5.268 113.968 108.800 -0.166 0.000 2.442 251 G HA2 0.500 4.460 3.960 -0.000 0.000 0.249 251 G HA3 0.500 4.460 3.960 -0.000 0.000 0.249 251 G C -0.609 174.112 174.900 -0.298 0.000 1.263 251 G CA -0.448 44.536 45.100 -0.194 0.000 0.846 251 G HN 0.647 nan 8.290 nan 0.000 0.555 252 L N 2.458 123.428 121.223 -0.423 0.000 2.342 252 L HA 0.473 4.812 4.340 -0.000 0.000 0.276 252 L C -0.418 176.065 176.870 -0.644 0.000 0.997 252 L CA -0.466 53.887 54.840 -0.813 0.000 0.838 252 L CB 1.607 42.872 42.059 -1.323 0.000 1.224 252 L HN 0.318 nan 8.230 nan 0.000 0.416 253 I N 2.559 122.923 120.570 -0.343 0.000 2.410 253 I HA 0.466 4.636 4.170 -0.000 0.000 0.286 253 I C 0.517 176.628 176.117 -0.009 0.000 1.009 253 I CA -0.379 60.789 61.300 -0.219 0.000 1.111 253 I CB 1.966 39.901 38.000 -0.108 0.000 1.262 253 I HN 0.618 nan 8.210 nan 0.000 0.443 254 G N 5.437 114.097 108.800 -0.234 0.000 2.356 254 G HA2 0.592 4.552 3.960 -0.000 0.000 0.322 254 G HA3 0.592 4.552 3.960 -0.000 0.000 0.322 254 G C -0.790 174.098 174.900 -0.019 0.000 1.125 254 G CA -0.348 44.732 45.100 -0.033 0.000 0.885 254 G HN 0.333 nan 8.290 nan 0.000 0.467 255 V N 2.743 122.660 119.914 0.006 0.000 2.350 255 V HA 0.296 4.416 4.120 -0.000 0.000 0.285 255 V C 0.015 176.117 176.094 0.014 0.000 1.014 255 V CA -0.754 61.547 62.300 0.001 0.000 0.831 255 V CB 1.022 32.864 31.823 0.032 0.000 1.000 255 V HN 0.803 nan 8.190 nan 0.000 0.433 256 E N 6.298 126.515 120.200 0.028 0.000 2.318 256 E HA 0.365 4.715 4.350 -0.000 0.000 0.265 256 E C -2.481 174.119 176.600 -0.001 0.000 1.069 256 E CA -1.979 54.419 56.400 -0.005 0.000 0.893 256 E CB 1.335 31.049 29.700 0.022 0.000 1.076 256 E HN 0.420 nan 8.360 nan 0.000 0.414 257 P HA 0.033 nan 4.420 nan 0.000 0.282 257 P C 0.032 177.377 177.300 0.075 0.000 1.262 257 P CA -0.020 63.045 63.100 -0.058 0.000 0.773 257 P CB 1.084 32.636 31.700 -0.246 0.000 0.879 258 G N 2.377 111.258 108.800 0.134 0.000 3.042 258 G HA2 0.268 4.227 3.960 -0.000 0.000 0.212 258 G HA3 0.268 4.227 3.960 -0.000 0.000 0.212 258 G C 0.959 175.953 174.900 0.156 0.000 1.166 258 G CA 0.499 45.665 45.100 0.109 0.000 0.767 258 G HN 0.805 nan 8.290 nan 0.000 0.546 259 G N 0.766 109.644 108.800 0.129 0.000 2.622 259 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.307 259 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.307 259 G C 0.855 175.848 174.900 0.155 0.000 1.226 259 G CA 0.528 45.701 45.100 0.121 0.000 0.997 259 G HN 0.395 nan 8.290 nan 0.000 0.551 260 H N 2.487 121.743 119.070 0.310 0.000 2.547 260 H HA 0.404 4.960 4.556 -0.000 0.000 0.266 260 H C 1.487 176.875 175.328 0.101 0.000 0.988 260 H CA 1.460 57.602 56.048 0.157 0.000 1.147 260 H CB -0.133 29.664 29.762 0.059 0.000 1.365 260 H HN 1.786 nan 8.280 nan 0.000 0.589 261 G N 0.317 109.237 108.800 0.200 0.000 2.634 261 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.568 261 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.568 261 G C 0.414 175.361 174.900 0.077 0.000 1.495 261 G CA -0.595 44.569 45.100 0.108 0.000 0.903 261 G HN -0.018 nan 8.290 nan 0.000 0.646 262 I N 1.572 122.108 120.570 -0.057 0.000 2.194 262 I HA -0.158 4.012 4.170 -0.000 0.000 0.246 262 I C 2.849 178.930 176.117 -0.060 0.000 1.093 262 I CA 2.337 63.505 61.300 -0.221 0.000 1.355 262 I CB -0.765 36.890 38.000 -0.575 0.000 1.046 262 I HN 0.860 nan 8.210 nan 0.000 0.413 263 E N 1.052 121.228 120.200 -0.041 0.000 2.338 263 E HA -0.192 4.157 4.350 -0.000 0.000 0.197 263 E C 1.714 178.336 176.600 0.036 0.000 1.007 263 E CA 1.654 58.052 56.400 -0.004 0.000 0.849 263 E CB -1.008 28.688 29.700 -0.006 0.000 0.774 263 E HN 0.607 nan 8.360 nan 0.000 0.506 264 T N -3.262 111.333 114.554 0.069 0.000 3.067 264 T HA 0.265 4.615 4.350 -0.000 0.000 0.261 264 T C 1.675 176.421 174.700 0.076 0.000 1.110 264 T CA 0.980 63.122 62.100 0.070 0.000 1.113 264 T CB -0.211 68.714 68.868 0.096 0.000 0.917 264 T HN 0.379 nan 8.240 nan 0.000 0.499 265 G N 1.414 110.295 108.800 0.134 0.000 2.212 265 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.266 265 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.266 265 G C -0.039 174.842 174.900 -0.032 0.000 0.978 265 G CA 0.214 45.366 45.100 0.086 0.000 0.632 265 G HN 0.647 nan 8.290 nan 0.000 0.537 266 E N 1.038 121.283 120.200 0.074 0.000 2.136 266 E HA 0.502 4.852 4.350 -0.000 0.000 0.246 266 E C 0.321 177.058 176.600 0.229 0.000 1.017 266 E CA -0.123 56.321 56.400 0.073 0.000 0.883 266 E CB 0.137 29.882 29.700 0.075 0.000 1.199 266 E HN 0.880 nan 8.360 nan 0.000 0.447 267 H N -1.578 117.581 119.070 0.149 0.000 2.947 267 H HA 0.665 5.221 4.556 -0.000 0.000 0.290 267 H C -0.025 175.326 175.328 0.038 0.000 1.430 267 H CA -1.297 54.808 56.048 0.094 0.000 1.189 267 H CB 1.068 30.858 29.762 0.047 0.000 1.875 267 H HN 0.161 nan 8.280 nan 0.000 0.568 268 G N -0.980 107.961 108.800 0.235 0.000 4.904 268 G HA2 0.541 4.500 3.960 -0.000 0.000 0.265 268 G HA3 0.541 4.500 3.960 -0.000 0.000 0.265 268 G C -0.613 174.396 174.900 0.182 0.000 1.227 268 G CA -0.039 45.131 45.100 0.116 0.000 0.926 268 G HN 0.855 nan 8.290 nan 0.000 0.581 269 A N 1.777 124.843 122.820 0.411 0.000 3.218 269 A HA 0.660 4.980 4.320 -0.000 0.000 0.321 269 A C -1.037 176.648 177.584 0.168 0.000 1.012 269 A CA -1.189 50.963 52.037 0.191 0.000 0.948 269 A CB 0.976 20.047 19.000 0.118 0.000 1.050 269 A HN 0.200 nan 8.150 nan 0.000 0.492 270 P HA -0.152 nan 4.420 nan 0.000 0.219 270 P C 1.555 178.833 177.300 -0.037 0.000 1.150 270 P CA 0.536 63.661 63.100 0.042 0.000 0.814 270 P CB 0.251 31.936 31.700 -0.025 0.000 0.787 271 L N 0.239 121.400 121.223 -0.104 0.000 2.012 271 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 271 L C 1.964 178.714 176.870 -0.200 0.000 1.073 271 L CA 2.192 56.910 54.840 -0.203 0.000 0.748 271 L CB -1.093 40.760 42.059 -0.344 0.000 0.891 271 L HN -0.197 nan 8.230 nan 0.000 0.431 272 K N -1.624 118.637 120.400 -0.232 0.000 2.352 272 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 272 K C 0.731 176.940 176.600 -0.652 0.000 1.038 272 K CA 0.463 56.495 56.287 -0.425 0.000 1.023 272 K CB 0.120 32.305 32.500 -0.525 0.000 0.840 272 K HN 0.508 nan 8.250 nan 0.000 0.519 273 H N -1.068 117.984 119.070 -0.030 0.000 2.885 273 H HA 0.292 4.848 4.556 -0.000 0.000 0.254 273 H C 0.727 176.098 175.328 0.071 0.000 1.185 273 H CA -0.040 56.004 56.048 -0.006 0.000 1.029 273 H CB 0.966 30.654 29.762 -0.123 0.000 1.743 273 H HN 0.081 nan 8.280 nan 0.000 0.632 274 G N 0.394 109.256 108.800 0.104 0.000 3.008 274 G HA2 0.544 4.504 3.960 -0.000 0.000 0.181 274 G HA3 0.544 4.504 3.960 -0.000 0.000 0.181 274 G C -0.641 174.290 174.900 0.053 0.000 1.309 274 G CA -0.688 44.463 45.100 0.085 0.000 1.009 274 G HN 0.155 nan 8.290 nan 0.000 0.584 275 R N -0.923 119.601 120.500 0.041 0.000 2.604 275 R HA 0.456 4.796 4.340 -0.000 0.000 0.281 275 R C -0.435 175.899 176.300 0.058 0.000 1.020 275 R CA -0.664 55.465 56.100 0.047 0.000 0.899 275 R CB 2.015 32.338 30.300 0.039 0.000 1.205 275 R HN 0.660 nan 8.270 nan 0.000 0.450 276 V N 1.405 121.373 119.914 0.091 0.000 2.673 276 V HA 0.692 4.812 4.120 -0.000 0.000 0.303 276 V C 0.339 176.480 176.094 0.079 0.000 1.046 276 V CA 0.669 63.045 62.300 0.127 0.000 1.126 276 V CB 0.593 32.533 31.823 0.195 0.000 0.934 276 V HN 0.860 nan 8.190 nan 0.000 0.487 277 G N 3.481 112.328 108.800 0.078 0.000 2.788 277 G HA2 0.725 4.685 3.960 -0.000 0.000 0.293 277 G HA3 0.725 4.685 3.960 -0.000 0.000 0.293 277 G C -1.357 173.558 174.900 0.025 0.000 1.392 277 G CA -1.117 44.008 45.100 0.042 0.000 0.810 277 G HN 0.819 nan 8.290 nan 0.000 0.508 278 I N 0.889 121.451 120.570 -0.014 0.000 2.411 278 I HA 0.500 4.670 4.170 -0.000 0.000 0.284 278 I C -1.276 174.897 176.117 0.093 0.000 1.012 278 I CA -0.593 60.643 61.300 -0.106 0.000 1.119 278 I CB 1.630 39.413 38.000 -0.362 0.000 1.261 278 I HN 0.545 nan 8.210 nan 0.000 0.448 279 Y N 6.671 126.977 120.300 0.009 0.000 2.677 279 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 279 Y C -0.186 175.865 175.900 0.252 0.000 1.196 279 Y CA -1.513 56.650 58.100 0.105 0.000 1.059 279 Y CB 1.019 39.525 38.460 0.077 0.000 1.315 279 Y HN 0.439 nan 8.280 nan 0.000 0.455 280 F N 3.418 122.743 119.950 -1.041 0.000 3.100 280 F HA -0.137 4.390 4.527 -0.000 0.000 0.283 280 F C 1.015 176.716 175.800 -0.164 0.000 0.900 280 F CA 2.267 59.866 58.000 -0.668 0.000 1.010 280 F CB -0.973 37.712 39.000 -0.525 0.000 1.029 280 F HN 1.540 nan 8.300 nan 0.000 0.637 281 G N 0.642 109.381 108.800 -0.102 0.000 2.148 281 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 281 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 281 G C 0.223 175.211 174.900 0.146 0.000 0.981 281 G CA 0.609 45.708 45.100 -0.002 0.000 0.670 281 G HN 1.427 nan 8.290 nan 0.000 0.528 282 M N -2.296 117.395 119.600 0.151 0.000 2.569 282 M HA 0.733 5.213 4.480 -0.000 0.000 0.279 282 M C -0.768 175.599 176.300 0.112 0.000 1.253 282 M CA -1.211 54.218 55.300 0.216 0.000 0.867 282 M CB 1.801 34.502 32.600 0.169 0.000 1.727 282 M HN -0.019 nan 8.290 nan 0.000 0.467 283 K N 1.573 122.073 120.400 0.165 0.000 2.253 283 K HA 0.818 5.138 4.320 -0.000 0.000 0.277 283 K C -1.498 175.294 176.600 0.320 0.000 1.053 283 K CA -0.097 56.271 56.287 0.134 0.000 0.892 283 K CB 1.050 33.666 32.500 0.193 0.000 1.102 283 K HN 0.864 nan 8.250 nan 0.000 0.469 284 A N 4.966 127.947 122.820 0.268 0.000 2.601 284 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 284 A C -2.974 174.704 177.584 0.157 0.000 1.075 284 A CA -1.389 50.805 52.037 0.261 0.000 0.671 284 A CB 1.312 20.418 19.000 0.176 0.000 1.277 284 A HN 0.514 nan 8.150 nan 0.000 0.417 285 P HA 0.408 nan 4.420 nan 0.000 0.268 285 P C -0.513 176.792 177.300 0.008 0.000 1.204 285 P CA 0.503 63.616 63.100 0.023 0.000 0.768 285 P CB 0.353 32.013 31.700 -0.067 0.000 0.842 286 M N 0.356 119.959 119.600 0.005 0.000 2.664 286 M HA 0.595 5.074 4.480 -0.000 0.000 0.279 286 M C -0.881 175.393 176.300 -0.044 0.000 1.275 286 M CA -1.211 54.066 55.300 -0.038 0.000 0.829 286 M CB 1.540 34.123 32.600 -0.030 0.000 1.727 286 M HN -0.093 nan 8.290 nan 0.000 0.459 287 M N 2.962 122.504 119.600 -0.096 0.000 2.105 287 M HA 0.380 4.860 4.480 -0.000 0.000 0.350 287 M C -0.792 175.444 176.300 -0.106 0.000 1.308 287 M CA 0.361 55.605 55.300 -0.092 0.000 1.108 287 M CB 0.066 32.583 32.600 -0.139 0.000 1.622 287 M HN 0.765 nan 8.290 nan 0.000 0.468 288 Q N 1.115 120.871 119.800 -0.073 0.000 2.435 288 Q HA 0.644 4.983 4.340 -0.000 0.000 0.282 288 Q C -0.554 175.415 176.000 -0.052 0.000 1.020 288 Q CA -1.052 54.705 55.803 -0.078 0.000 0.820 288 Q CB 1.099 29.796 28.738 -0.068 0.000 1.436 288 Q HN 0.623 nan 8.270 nan 0.000 0.395 289 T N -1.763 112.758 114.554 -0.055 0.000 2.726 289 T HA 0.459 4.809 4.350 -0.000 0.000 0.294 289 T C 1.200 175.887 174.700 -0.023 0.000 1.013 289 T CA 0.013 62.091 62.100 -0.037 0.000 0.996 289 T CB 0.782 69.626 68.868 -0.039 0.000 1.016 289 T HN 0.805 nan 8.240 nan 0.000 0.529 290 A N 0.102 122.913 122.820 -0.014 0.000 2.067 290 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 290 A C 1.864 179.443 177.584 -0.008 0.000 1.158 290 A CA 1.295 53.328 52.037 -0.006 0.000 0.661 290 A CB -0.814 18.185 19.000 -0.002 0.000 0.801 290 A HN 0.845 nan 8.150 nan 0.000 0.452 291 D N -1.486 118.906 120.400 -0.014 0.000 2.347 291 D HA 0.240 4.880 4.640 -0.000 0.000 0.213 291 D C 1.369 177.658 176.300 -0.019 0.000 0.985 291 D CA 1.227 55.218 54.000 -0.014 0.000 0.879 291 D CB 0.191 40.982 40.800 -0.017 0.000 0.919 291 D HN 0.577 nan 8.370 nan 0.000 0.526 292 G N 0.399 109.183 108.800 -0.027 0.000 2.148 292 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.203 292 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.203 292 G C 0.065 174.930 174.900 -0.059 0.000 0.993 292 G CA -0.443 44.637 45.100 -0.034 0.000 0.661 292 G HN 0.136 nan 8.290 nan 0.000 0.518 293 Q N 0.520 120.279 119.800 -0.068 0.000 2.261 293 Q HA 0.449 4.789 4.340 -0.000 0.000 0.252 293 Q C 1.005 176.922 176.000 -0.139 0.000 0.915 293 Q CA -0.553 55.192 55.803 -0.097 0.000 0.915 293 Q CB 1.340 30.033 28.738 -0.075 0.000 1.204 293 Q HN 0.357 nan 8.270 nan 0.000 0.421 294 I N 1.955 122.392 120.570 -0.222 0.000 2.710 294 I HA -0.022 4.147 4.170 -0.000 0.000 0.286 294 I C 1.118 177.122 176.117 -0.188 0.000 1.181 294 I CA 0.471 61.610 61.300 -0.269 0.000 1.430 294 I CB -0.036 37.664 38.000 -0.501 0.000 1.367 294 I HN 0.418 nan 8.210 nan 0.000 0.577 295 E N 4.939 125.043 120.200 -0.159 0.000 2.280 295 E HA 0.285 4.635 4.350 -0.000 0.000 0.261 295 E C -0.331 176.195 176.600 -0.123 0.000 1.088 295 E CA -0.593 55.733 56.400 -0.123 0.000 0.915 295 E CB 1.074 30.711 29.700 -0.105 0.000 1.141 295 E HN 0.434 nan 8.360 nan 0.000 0.433 296 E N 0.597 120.741 120.200 -0.093 0.000 2.283 296 E HA 0.205 4.555 4.350 -0.000 0.000 0.278 296 E C -0.285 176.269 176.600 -0.076 0.000 1.027 296 E CA -0.197 56.161 56.400 -0.070 0.000 0.843 296 E CB 1.655 31.333 29.700 -0.037 0.000 1.062 296 E HN 0.188 nan 8.360 nan 0.000 0.401 297 S N 2.491 118.155 115.700 -0.061 0.000 2.738 297 S HA 0.517 4.987 4.470 -0.000 0.000 0.284 297 S C -1.401 173.226 174.600 0.044 0.000 1.146 297 S CA -0.425 57.740 58.200 -0.058 0.000 0.997 297 S CB 0.641 63.795 63.200 -0.077 0.000 1.081 297 S HN 0.510 nan 8.310 nan 0.000 0.553 298 Y N 0.312 120.559 120.300 -0.089 0.000 2.465 298 Y HA 0.507 5.057 4.550 -0.000 0.000 0.323 298 Y C -0.988 174.868 175.900 -0.073 0.000 1.191 298 Y CA -0.323 57.730 58.100 -0.078 0.000 1.082 298 Y CB 0.993 39.395 38.460 -0.096 0.000 1.334 298 Y HN 0.725 nan 8.280 nan 0.000 0.449 299 S N 5.842 120.667 115.700 -1.458 0.000 2.547 299 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 299 S C 0.119 174.133 174.600 -0.976 0.000 1.150 299 S CA -0.426 57.100 58.200 -1.123 0.000 0.850 299 S CB 1.198 64.129 63.200 -0.449 0.000 1.118 299 S HN 1.005 nan 8.310 nan 0.000 0.461 300 I N 2.931 123.210 120.570 -0.485 0.000 2.423 300 I HA -0.036 4.134 4.170 -0.000 0.000 0.254 300 I C 0.812 176.877 176.117 -0.087 0.000 1.151 300 I CA 1.373 62.591 61.300 -0.137 0.000 1.421 300 I CB -0.115 37.886 38.000 0.001 0.000 1.079 300 I HN 0.686 nan 8.210 nan 0.000 0.431 301 S N 0.420 116.072 115.700 -0.080 0.000 2.410 301 S HA 0.506 4.975 4.470 -0.000 0.000 0.304 301 S C 0.984 175.532 174.600 -0.087 0.000 1.095 301 S CA -0.201 57.977 58.200 -0.036 0.000 1.089 301 S CB 1.651 64.867 63.200 0.026 0.000 0.968 301 S HN 0.307 nan 8.310 nan 0.000 0.480 302 A N 4.128 126.922 122.820 -0.044 0.000 2.019 302 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 302 A C 2.060 179.627 177.584 -0.029 0.000 1.164 302 A CA 1.429 53.445 52.037 -0.034 0.000 0.644 302 A CB -1.299 17.701 19.000 0.001 0.000 0.805 302 A HN 1.105 nan 8.150 nan 0.000 0.449 303 G N -0.894 107.893 108.800 -0.021 0.000 2.598 303 G HA2 0.093 4.053 3.960 -0.000 0.000 0.215 303 G HA3 0.093 4.053 3.960 -0.000 0.000 0.215 303 G C 1.223 176.101 174.900 -0.037 0.000 1.131 303 G CA 0.743 45.833 45.100 -0.016 0.000 0.785 303 G HN 0.462 nan 8.290 nan 0.000 0.539 304 L N 0.783 121.960 121.223 -0.076 0.000 2.664 304 L HA 0.193 4.533 4.340 -0.000 0.000 0.233 304 L C 0.196 177.027 176.870 -0.065 0.000 1.113 304 L CA -0.125 54.654 54.840 -0.101 0.000 0.896 304 L CB 0.293 42.212 42.059 -0.234 0.000 1.163 304 L HN 0.152 nan 8.230 nan 0.000 0.497 305 D N 0.570 120.935 120.400 -0.059 0.000 2.494 305 D HA 0.103 4.742 4.640 -0.000 0.000 0.217 305 D C -0.761 175.586 176.300 0.078 0.000 1.153 305 D CA -0.176 53.801 54.000 -0.039 0.000 0.954 305 D CB 0.644 41.375 40.800 -0.116 0.000 1.034 305 D HN -0.075 nan 8.370 nan 0.000 0.518 306 F N 3.113 123.016 119.950 -0.079 0.000 2.539 306 F HA 0.392 4.919 4.527 -0.000 0.000 0.318 306 F C -2.239 173.535 175.800 -0.044 0.000 1.135 306 F CA -2.957 55.002 58.000 -0.068 0.000 0.915 306 F CB 2.423 41.374 39.000 -0.081 0.000 1.176 306 F HN -0.098 nan 8.300 nan 0.000 0.440 307 P HA -0.000 nan 4.420 nan 0.000 0.236 307 P C 0.083 177.040 177.300 -0.572 0.000 1.172 307 P CA 0.970 63.758 63.100 -0.519 0.000 0.759 307 P CB 0.265 31.745 31.700 -0.367 0.000 0.843 308 S N -1.858 113.269 115.700 -0.955 0.000 3.081 308 S HA 0.715 5.184 4.470 -0.000 0.000 0.316 308 S C -1.214 173.401 174.600 0.025 0.000 1.089 308 S CA -0.702 57.308 58.200 -0.316 0.000 0.897 308 S CB 1.123 64.234 63.200 -0.149 0.000 1.358 308 S HN -0.161 nan 8.310 nan 0.000 0.678 309 V N 0.115 120.116 119.914 0.145 0.000 3.167 309 V HA 0.677 4.797 4.120 -0.000 0.000 0.293 309 V C 0.067 176.247 176.094 0.143 0.000 1.379 309 V CA -0.006 62.376 62.300 0.136 0.000 1.019 309 V CB 1.332 33.136 31.823 -0.032 0.000 1.115 309 V HN 1.175 nan 8.190 nan 0.000 0.442 310 G N 4.553 113.449 108.800 0.159 0.000 2.414 310 G HA2 0.353 4.313 3.960 -0.000 0.000 0.236 310 G HA3 0.353 4.313 3.960 -0.000 0.000 0.236 310 G C -1.317 173.598 174.900 0.024 0.000 1.293 310 G CA -0.104 45.069 45.100 0.123 0.000 0.869 310 G HN 0.688 nan 8.290 nan 0.000 0.556 311 P HA -0.151 nan 4.420 nan 0.000 0.221 311 P C 1.374 178.591 177.300 -0.137 0.000 1.150 311 P CA 1.003 64.130 63.100 0.045 0.000 0.800 311 P CB 0.275 32.157 31.700 0.304 0.000 0.787 312 Q N -1.046 118.413 119.800 -0.567 0.000 2.224 312 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 312 Q C 2.206 178.030 176.000 -0.293 0.000 0.970 312 Q CA 1.088 56.422 55.803 -0.781 0.000 0.865 312 Q CB -0.250 27.753 28.738 -1.225 0.000 0.922 312 Q HN 0.365 nan 8.270 nan 0.000 0.445 313 H N -0.758 118.225 119.070 -0.146 0.000 2.363 313 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 313 H C 1.949 177.097 175.328 -0.301 0.000 1.074 313 H CA 1.296 57.282 56.048 -0.104 0.000 1.354 313 H CB -0.102 29.547 29.762 -0.188 0.000 1.397 313 H HN 0.410 nan 8.280 nan 0.000 0.516 314 A N 0.842 123.467 122.820 -0.325 0.000 1.933 314 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 314 A C 2.279 179.602 177.584 -0.434 0.000 1.175 314 A CA 1.549 53.173 52.037 -0.688 0.000 0.628 314 A CB -0.897 17.282 19.000 -1.369 0.000 0.814 314 A HN 0.463 nan 8.150 nan 0.000 0.444 315 Y N 0.350 120.558 120.300 -0.154 0.000 2.163 315 Y HA -0.083 4.467 4.550 -0.000 0.000 0.288 315 Y C 1.932 177.935 175.900 0.172 0.000 1.136 315 Y CA 1.636 59.885 58.100 0.249 0.000 1.147 315 Y CB -0.424 38.267 38.460 0.386 0.000 0.987 315 Y HN 0.193 nan 8.280 nan 0.000 0.509 316 L N 0.616 121.845 121.223 0.009 0.000 2.079 316 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 316 L C 2.555 179.446 176.870 0.035 0.000 1.081 316 L CA 1.814 56.640 54.840 -0.024 0.000 0.752 316 L CB -0.745 41.414 42.059 0.168 0.000 0.896 316 L HN 0.437 nan 8.230 nan 0.000 0.433 317 N N -0.573 118.205 118.700 0.130 0.000 2.084 317 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 317 N C 2.103 177.634 175.510 0.035 0.000 1.030 317 N CA 1.567 54.704 53.050 0.145 0.000 0.849 317 N CB 0.088 38.587 38.487 0.021 0.000 1.012 317 N HN 0.195 nan 8.380 nan 0.000 0.423 318 S N 1.132 116.843 115.700 0.019 0.000 2.383 318 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 318 S C 1.984 176.577 174.600 -0.011 0.000 1.030 318 S CA 1.189 59.428 58.200 0.065 0.000 1.002 318 S CB -0.491 62.859 63.200 0.250 0.000 0.829 318 S HN 0.516 nan 8.310 nan 0.000 0.467 319 I N -2.472 118.018 120.570 -0.133 0.000 3.684 319 I HA 0.431 4.601 4.170 -0.000 0.000 0.304 319 I C 1.380 177.452 176.117 -0.074 0.000 1.278 319 I CA 0.472 61.693 61.300 -0.131 0.000 1.272 319 I CB -0.638 37.205 38.000 -0.262 0.000 1.029 319 I HN 0.394 nan 8.210 nan 0.000 0.458 320 G N 2.524 111.295 108.800 -0.049 0.000 2.148 320 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.254 320 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.254 320 G C 0.972 175.844 174.900 -0.047 0.000 0.981 320 G CA 0.637 45.719 45.100 -0.030 0.000 0.670 320 G HN 0.535 nan 8.290 nan 0.000 0.528 321 R N 0.631 121.094 120.500 -0.063 0.000 2.119 321 R HA 0.561 4.901 4.340 -0.000 0.000 0.222 321 R C 1.349 177.579 176.300 -0.116 0.000 1.088 321 R CA 2.149 58.206 56.100 -0.072 0.000 0.984 321 R CB -0.195 30.071 30.300 -0.057 0.000 0.884 321 R HN 1.140 nan 8.270 nan 0.000 0.447 322 A N -0.018 122.746 122.820 -0.093 0.000 2.380 322 A HA 0.569 4.889 4.320 -0.000 0.000 0.315 322 A C -1.513 175.954 177.584 -0.195 0.000 1.101 322 A CA -0.886 51.011 52.037 -0.233 0.000 0.771 322 A CB 1.172 20.047 19.000 -0.208 0.000 1.287 322 A HN 0.277 nan 8.150 nan 0.000 0.436 323 D N 0.369 120.544 120.400 -0.375 0.000 2.256 323 D HA 0.532 5.172 4.640 -0.000 0.000 0.246 323 D C -1.500 174.490 176.300 -0.516 0.000 1.042 323 D CA 0.451 54.294 54.000 -0.260 0.000 0.841 323 D CB 1.468 42.167 40.800 -0.168 0.000 1.223 323 D HN 0.412 nan 8.370 nan 0.000 0.470 324 Y N 0.002 120.265 120.300 -0.062 0.000 2.409 324 Y HA 0.453 5.003 4.550 -0.000 0.000 0.343 324 Y C 0.513 176.349 175.900 -0.106 0.000 0.973 324 Y CA -0.888 57.167 58.100 -0.076 0.000 1.064 324 Y CB 1.886 40.308 38.460 -0.065 0.000 1.207 324 Y HN 0.144 nan 8.280 nan 0.000 0.452 325 V N -1.094 118.800 119.914 -0.033 0.000 3.156 325 V HA 0.963 5.083 4.120 -0.000 0.000 0.310 325 V C -0.599 175.489 176.094 -0.011 0.000 1.234 325 V CA -1.039 61.218 62.300 -0.071 0.000 1.065 325 V CB 1.700 33.350 31.823 -0.288 0.000 1.088 325 V HN 0.762 nan 8.190 nan 0.000 0.451 326 S N 0.527 116.247 115.700 0.033 0.000 2.599 326 S HA 0.888 5.358 4.470 -0.000 0.000 0.287 326 S C -1.194 173.468 174.600 0.104 0.000 1.105 326 S CA -0.749 57.495 58.200 0.074 0.000 0.899 326 S CB 2.043 65.293 63.200 0.083 0.000 1.100 326 S HN 0.897 nan 8.310 nan 0.000 0.482 327 I N 2.330 122.994 120.570 0.156 0.000 2.569 327 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 327 I C 0.582 176.790 176.117 0.152 0.000 1.088 327 I CA -0.178 61.212 61.300 0.149 0.000 1.047 327 I CB 2.205 40.301 38.000 0.159 0.000 1.237 327 I HN 1.081 nan 8.210 nan 0.000 0.421 328 T N 0.571 115.172 114.554 0.078 0.000 2.816 328 T HA 0.198 4.547 4.350 -0.000 0.000 0.282 328 T C 0.885 175.600 174.700 0.024 0.000 0.993 328 T CA -0.409 61.739 62.100 0.081 0.000 0.994 328 T CB 1.202 70.118 68.868 0.079 0.000 1.025 328 T HN 0.447 nan 8.240 nan 0.000 0.529 329 D N 0.571 121.013 120.400 0.069 0.000 2.116 329 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 329 D C 1.690 177.987 176.300 -0.006 0.000 0.998 329 D CA 1.426 55.446 54.000 0.033 0.000 0.836 329 D CB -0.330 40.536 40.800 0.109 0.000 0.951 329 D HN 0.614 nan 8.370 nan 0.000 0.449 330 D N 0.324 120.745 120.400 0.035 0.000 2.144 330 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 330 D C 1.956 178.253 176.300 -0.005 0.000 0.978 330 D CA 0.636 54.649 54.000 0.022 0.000 0.833 330 D CB -0.168 40.658 40.800 0.042 0.000 0.961 330 D HN 0.395 nan 8.370 nan 0.000 0.470 331 E N 0.514 120.703 120.200 -0.018 0.000 2.072 331 E HA -0.083 4.266 4.350 -0.000 0.000 0.191 331 E C 2.089 178.645 176.600 -0.074 0.000 0.985 331 E CA 0.907 57.291 56.400 -0.028 0.000 0.801 331 E CB -0.004 29.689 29.700 -0.012 0.000 0.750 331 E HN 0.177 nan 8.360 nan 0.000 0.452 332 A N 1.133 123.838 122.820 -0.193 0.000 1.902 332 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 332 A C 2.178 179.718 177.584 -0.074 0.000 1.181 332 A CA 1.004 52.874 52.037 -0.277 0.000 0.623 332 A CB -0.610 17.950 19.000 -0.734 0.000 0.818 332 A HN 0.129 nan 8.150 nan 0.000 0.443 333 L N -0.610 120.579 121.223 -0.056 0.000 2.083 333 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 333 L C 2.748 179.666 176.870 0.079 0.000 1.083 333 L CA 1.629 56.466 54.840 -0.005 0.000 0.752 333 L CB -0.421 41.618 42.059 -0.033 0.000 0.899 333 L HN 0.496 nan 8.230 nan 0.000 0.433 334 E N 0.649 120.877 120.200 0.047 0.000 2.106 334 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 334 E C 2.121 178.771 176.600 0.083 0.000 0.984 334 E CA 1.352 57.790 56.400 0.063 0.000 0.806 334 E CB 0.135 29.857 29.700 0.035 0.000 0.750 334 E HN 0.441 nan 8.360 nan 0.000 0.458 335 A N 0.547 123.409 122.820 0.070 0.000 1.930 335 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 335 A C 2.051 179.699 177.584 0.106 0.000 1.175 335 A CA 1.127 53.204 52.037 0.067 0.000 0.627 335 A CB -0.884 18.140 19.000 0.041 0.000 0.815 335 A HN 0.415 nan 8.150 nan 0.000 0.443 336 F N 0.920 120.865 119.950 -0.009 0.000 2.095 336 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 336 F C 2.123 177.925 175.800 0.004 0.000 1.104 336 F CA 2.267 60.267 58.000 0.000 0.000 1.232 336 F CB -0.219 38.780 39.000 -0.002 0.000 0.987 336 F HN 0.122 nan 8.300 nan 0.000 0.475 337 K N -0.558 120.030 120.400 0.314 0.000 2.057 337 K HA -0.136 4.183 4.320 -0.000 0.000 0.207 337 K C 2.003 178.628 176.600 0.042 0.000 1.049 337 K CA 1.946 58.336 56.287 0.172 0.000 0.931 337 K CB -0.593 32.002 32.500 0.158 0.000 0.714 337 K HN 0.252 nan 8.250 nan 0.000 0.440 338 T N 1.668 116.266 114.554 0.073 0.000 2.746 338 T HA -0.121 4.228 4.350 -0.000 0.000 0.267 338 T C 1.709 176.463 174.700 0.089 0.000 1.039 338 T CA 0.974 63.151 62.100 0.129 0.000 1.142 338 T CB -0.142 68.797 68.868 0.119 0.000 0.866 338 T HN 0.061 nan 8.240 nan 0.000 0.444 339 L N 0.564 121.780 121.223 -0.012 0.000 2.109 339 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 339 L C 2.492 179.292 176.870 -0.115 0.000 1.086 339 L CA 1.387 56.194 54.840 -0.055 0.000 0.760 339 L CB -0.686 41.312 42.059 -0.101 0.000 0.910 339 L HN 0.311 nan 8.230 nan 0.000 0.437 340 C N -0.772 118.405 119.300 -0.205 0.000 2.432 340 C HA -0.140 4.319 4.460 -0.000 0.000 0.277 340 C C 2.897 177.796 174.990 -0.150 0.000 1.249 340 C CA 1.077 59.969 59.018 -0.211 0.000 1.725 340 C CB -0.948 26.645 27.740 -0.245 0.000 2.028 340 C HN 0.572 nan 8.230 nan 0.000 0.477 341 R N 0.094 120.492 120.500 -0.170 0.000 2.090 341 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 341 R C 2.027 178.105 176.300 -0.369 0.000 1.110 341 R CA 1.619 57.550 56.100 -0.283 0.000 0.973 341 R CB -0.653 29.418 30.300 -0.381 0.000 0.869 341 R HN 0.635 nan 8.270 nan 0.000 0.440 342 H N -0.769 118.271 119.070 -0.050 0.000 2.595 342 H HA 0.233 4.789 4.556 -0.000 0.000 0.265 342 H C 0.525 175.822 175.328 -0.051 0.000 0.953 342 H CA 0.593 56.614 56.048 -0.046 0.000 1.197 342 H CB 0.871 30.607 29.762 -0.043 0.000 1.438 342 H HN 0.233 nan 8.280 nan 0.000 0.531 343 E N -0.434 119.782 120.200 0.026 0.000 2.641 343 E HA 0.146 4.496 4.350 -0.000 0.000 0.224 343 E C 1.088 177.666 176.600 -0.036 0.000 0.951 343 E CA 0.393 56.789 56.400 -0.006 0.000 1.102 343 E CB 1.268 30.959 29.700 -0.014 0.000 1.091 343 E HN 0.440 nan 8.360 nan 0.000 0.507 344 G N 2.314 111.079 108.800 -0.059 0.000 2.198 344 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 344 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 344 G C 0.189 175.045 174.900 -0.074 0.000 1.025 344 G CA 0.524 45.584 45.100 -0.067 0.000 0.769 344 G HN 0.248 nan 8.290 nan 0.000 0.507 345 I N 0.362 120.875 120.570 -0.094 0.000 2.436 345 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 345 I C 0.408 176.417 176.117 -0.180 0.000 1.010 345 I CA -1.094 60.145 61.300 -0.101 0.000 1.098 345 I CB 1.761 39.719 38.000 -0.071 0.000 1.266 345 I HN -0.061 nan 8.210 nan 0.000 0.434 346 I N 8.424 128.884 120.570 -0.184 0.000 2.291 346 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 346 I C -2.169 173.818 176.117 -0.216 0.000 1.050 346 I CA -1.690 59.423 61.300 -0.312 0.000 1.245 346 I CB 0.701 38.587 38.000 -0.191 0.000 1.405 346 I HN 0.242 nan 8.210 nan 0.000 0.478 347 P HA 0.273 nan 4.420 nan 0.000 0.284 347 P C -0.462 176.914 177.300 0.126 0.000 1.258 347 P CA -0.427 62.644 63.100 -0.048 0.000 0.824 347 P CB 1.368 33.044 31.700 -0.039 0.000 1.038 348 A N 2.554 125.458 122.820 0.140 0.000 2.483 348 A HA 0.083 4.403 4.320 -0.000 0.000 0.238 348 A C 1.683 179.413 177.584 0.244 0.000 1.070 348 A CA -0.206 51.943 52.037 0.187 0.000 0.770 348 A CB -0.680 18.398 19.000 0.129 0.000 1.008 348 A HN 0.650 nan 8.150 nan 0.000 0.497 349 L N 0.565 121.925 121.223 0.229 0.000 2.191 349 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 349 L C 2.296 179.325 176.870 0.265 0.000 1.103 349 L CA 1.492 56.458 54.840 0.210 0.000 0.769 349 L CB -0.416 41.698 42.059 0.092 0.000 0.908 349 L HN 0.855 nan 8.230 nan 0.000 0.438 350 E N -0.118 120.190 120.200 0.181 0.000 2.017 350 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 350 E C 2.282 178.992 176.600 0.183 0.000 0.997 350 E CA 1.690 58.169 56.400 0.131 0.000 0.804 350 E CB -0.255 29.479 29.700 0.056 0.000 0.757 350 E HN 0.281 nan 8.360 nan 0.000 0.448 351 S N 0.438 116.224 115.700 0.142 0.000 2.419 351 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 351 S C 2.013 176.697 174.600 0.140 0.000 1.016 351 S CA 1.018 59.286 58.200 0.115 0.000 0.974 351 S CB -0.264 62.989 63.200 0.088 0.000 0.786 351 S HN 0.113 nan 8.310 nan 0.000 0.492 352 S N 0.873 116.679 115.700 0.176 0.000 2.442 352 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 352 S C 1.503 176.151 174.600 0.081 0.000 1.007 352 S CA 1.058 59.339 58.200 0.135 0.000 0.965 352 S CB -0.311 62.993 63.200 0.173 0.000 0.773 352 S HN 0.606 nan 8.310 nan 0.000 0.504 353 H N 1.338 120.447 119.070 0.065 0.000 2.357 353 H HA 0.165 4.721 4.556 -0.000 0.000 0.301 353 H C 2.340 177.711 175.328 0.072 0.000 1.082 353 H CA 1.306 57.389 56.048 0.058 0.000 1.342 353 H CB -0.436 29.346 29.762 0.033 0.000 1.389 353 H HN 0.401 nan 8.280 nan 0.000 0.511 354 A N 0.617 123.545 122.820 0.181 0.000 1.877 354 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 354 A C 2.265 179.922 177.584 0.122 0.000 1.186 354 A CA 1.453 53.571 52.037 0.135 0.000 0.620 354 A CB -0.809 18.243 19.000 0.087 0.000 0.822 354 A HN 0.339 nan 8.150 nan 0.000 0.443 355 L N -0.034 121.243 121.223 0.090 0.000 2.012 355 L HA -0.125 4.214 4.340 -0.000 0.000 0.210 355 L C 2.683 179.582 176.870 0.048 0.000 1.073 355 L CA 2.309 57.184 54.840 0.059 0.000 0.748 355 L CB -0.848 41.237 42.059 0.044 0.000 0.891 355 L HN 0.360 nan 8.230 nan 0.000 0.431 356 A N -1.456 121.396 122.820 0.053 0.000 1.908 356 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 356 A C 2.295 179.907 177.584 0.046 0.000 1.181 356 A CA 1.995 54.052 52.037 0.033 0.000 0.627 356 A CB -1.076 17.928 19.000 0.007 0.000 0.818 356 A HN 0.738 nan 8.150 nan 0.000 0.445 357 H N -0.261 118.821 119.070 0.020 0.000 2.357 357 H HA 0.119 4.675 4.556 -0.000 0.000 0.301 357 H C 2.183 177.515 175.328 0.007 0.000 1.082 357 H CA 1.656 57.715 56.048 0.018 0.000 1.342 357 H CB -0.262 29.517 29.762 0.029 0.000 1.389 357 H HN 0.388 nan 8.280 nan 0.000 0.511 358 A N 0.628 123.428 122.820 -0.032 0.000 1.908 358 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 358 A C 2.495 180.013 177.584 -0.110 0.000 1.181 358 A CA 1.559 53.550 52.037 -0.076 0.000 0.627 358 A CB -0.896 18.103 19.000 -0.001 0.000 0.818 358 A HN 0.482 nan 8.150 nan 0.000 0.445 359 L N -0.786 120.391 121.223 -0.077 0.000 2.083 359 L HA -0.204 4.135 4.340 -0.000 0.000 0.209 359 L C 2.644 179.453 176.870 -0.101 0.000 1.083 359 L CA 1.933 56.729 54.840 -0.073 0.000 0.752 359 L CB -0.435 41.598 42.059 -0.043 0.000 0.899 359 L HN 0.482 nan 8.230 nan 0.000 0.433 360 K N 0.371 120.687 120.400 -0.141 0.000 2.057 360 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 360 K C 2.202 178.691 176.600 -0.185 0.000 1.049 360 K CA 1.369 57.563 56.287 -0.155 0.000 0.931 360 K CB -0.036 32.354 32.500 -0.182 0.000 0.714 360 K HN 0.171 nan 8.250 nan 0.000 0.440 361 M N 0.406 119.843 119.600 -0.272 0.000 2.108 361 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 361 M C 2.450 178.682 176.300 -0.114 0.000 1.066 361 M CA 1.839 57.020 55.300 -0.198 0.000 1.107 361 M CB -0.269 32.211 32.600 -0.200 0.000 1.356 361 M HN 0.337 nan 8.290 nan 0.000 0.406 362 M N 0.135 119.674 119.600 -0.102 0.000 2.077 362 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 362 M C 2.129 178.390 176.300 -0.066 0.000 1.070 362 M CA 1.875 57.131 55.300 -0.074 0.000 1.125 362 M CB -0.115 32.442 32.600 -0.072 0.000 1.339 362 M HN 0.073 nan 8.290 nan 0.000 0.409 363 R N -0.001 120.457 120.500 -0.069 0.000 2.115 363 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 363 R C 1.994 178.266 176.300 -0.046 0.000 1.111 363 R CA 1.635 57.702 56.100 -0.055 0.000 0.976 363 R CB -0.265 30.004 30.300 -0.051 0.000 0.870 363 R HN 0.569 nan 8.270 nan 0.000 0.445 364 E N 0.398 120.566 120.200 -0.052 0.000 2.152 364 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 364 E C 0.208 176.787 176.600 -0.034 0.000 0.983 364 E CA 0.820 57.196 56.400 -0.040 0.000 0.818 364 E CB 0.275 29.950 29.700 -0.043 0.000 0.758 364 E HN 0.347 nan 8.360 nan 0.000 0.467 365 Q N -0.021 119.756 119.800 -0.039 0.000 3.300 365 Q HA 0.127 4.467 4.340 -0.000 0.000 0.271 365 Q C -2.181 173.799 176.000 -0.034 0.000 0.926 365 Q CA -1.192 54.592 55.803 -0.032 0.000 0.788 365 Q CB 1.490 30.210 28.738 -0.030 0.000 1.385 365 Q HN 0.076 nan 8.270 nan 0.000 0.424 366 P HA -0.110 nan 4.420 nan 0.000 0.226 366 P C 0.282 177.564 177.300 -0.030 0.000 1.153 366 P CA 0.993 64.072 63.100 -0.035 0.000 0.777 366 P CB 0.564 32.244 31.700 -0.035 0.000 0.794 367 E N -0.451 119.734 120.200 -0.025 0.000 2.463 367 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 367 E C 0.620 177.208 176.600 -0.019 0.000 1.041 367 E CA -0.027 56.360 56.400 -0.021 0.000 0.879 367 E CB -0.163 29.527 29.700 -0.017 0.000 0.997 367 E HN 0.208 nan 8.360 nan 0.000 0.478 368 K N 1.669 122.056 120.400 -0.022 0.000 2.297 368 K HA 0.068 4.388 4.320 -0.000 0.000 0.286 368 K C -0.340 176.248 176.600 -0.020 0.000 1.053 368 K CA -0.187 56.088 56.287 -0.020 0.000 0.940 368 K CB 0.536 33.022 32.500 -0.024 0.000 1.019 368 K HN -0.044 nan 8.250 nan 0.000 0.475 369 E N 4.628 124.819 120.200 -0.015 0.000 2.217 369 E HA -0.026 4.324 4.350 -0.000 0.000 0.279 369 E C -1.121 175.472 176.600 -0.012 0.000 1.068 369 E CA -0.054 56.338 56.400 -0.012 0.000 0.882 369 E CB 0.534 30.230 29.700 -0.008 0.000 1.039 369 E HN 0.585 nan 8.360 nan 0.000 0.418 370 Q N 3.579 123.372 119.800 -0.012 0.000 2.320 370 Q HA 0.370 4.710 4.340 -0.000 0.000 0.272 370 Q C -1.689 174.311 176.000 0.001 0.000 1.023 370 Q CA -1.042 54.754 55.803 -0.011 0.000 0.855 370 Q CB 1.214 29.939 28.738 -0.021 0.000 1.367 370 Q HN 0.414 nan 8.270 nan 0.000 0.406 371 L N 3.622 124.850 121.223 0.008 0.000 2.276 371 L HA 0.542 4.882 4.340 -0.000 0.000 0.286 371 L C -1.798 175.088 176.870 0.026 0.000 1.024 371 L CA -0.374 54.490 54.840 0.041 0.000 0.826 371 L CB 1.011 43.097 42.059 0.044 0.000 1.211 371 L HN 0.729 nan 8.230 nan 0.000 0.422 372 L N 5.526 126.779 121.223 0.051 0.000 2.342 372 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 372 L C -0.852 176.065 176.870 0.078 0.000 1.008 372 L CA -1.079 53.779 54.840 0.030 0.000 0.818 372 L CB 2.188 44.256 42.059 0.014 0.000 1.296 372 L HN 0.228 nan 8.230 nan 0.000 0.427 373 V N 2.917 122.854 119.914 0.037 0.000 2.487 373 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 373 V C -0.192 175.938 176.094 0.061 0.000 1.028 373 V CA -0.641 61.703 62.300 0.074 0.000 0.860 373 V CB 2.438 34.280 31.823 0.032 0.000 0.991 373 V HN 0.419 nan 8.190 nan 0.000 0.427 374 V N 4.358 124.317 119.914 0.076 0.000 2.427 374 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 374 V C 0.424 176.557 176.094 0.065 0.000 1.034 374 V CA -0.610 61.731 62.300 0.067 0.000 0.893 374 V CB 1.655 33.513 31.823 0.058 0.000 0.982 374 V HN 0.923 nan 8.190 nan 0.000 0.452 375 N N 3.832 122.564 118.700 0.053 0.000 2.405 375 N HA 0.170 4.909 4.740 -0.000 0.000 0.260 375 N C -0.653 174.871 175.510 0.023 0.000 1.152 375 N CA -0.642 52.428 53.050 0.033 0.000 0.948 375 N CB 0.599 39.081 38.487 -0.010 0.000 1.111 375 N HN 0.498 nan 8.380 nan 0.000 0.485 376 L N 4.778 126.023 121.223 0.037 0.000 2.356 376 L HA 0.111 4.451 4.340 -0.000 0.000 0.282 376 L C 1.533 178.428 176.870 0.043 0.000 1.132 376 L CA 0.100 54.964 54.840 0.039 0.000 0.923 376 L CB 0.361 42.443 42.059 0.039 0.000 1.278 376 L HN 0.571 nan 8.230 nan 0.000 0.436 377 S N 1.529 117.247 115.700 0.030 0.000 2.419 377 S HA 0.183 4.653 4.470 -0.000 0.000 0.233 377 S C 0.874 175.568 174.600 0.156 0.000 1.016 377 S CA 0.429 58.660 58.200 0.051 0.000 0.974 377 S CB -0.265 62.897 63.200 -0.063 0.000 0.786 377 S HN 0.687 nan 8.310 nan 0.000 0.492 378 G N 0.656 109.521 108.800 0.108 0.000 2.608 378 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 378 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 378 G C -1.383 173.559 174.900 0.069 0.000 1.425 378 G CA -1.318 43.840 45.100 0.097 0.000 0.787 378 G HN 0.495 nan 8.290 nan 0.000 0.484 379 R N -1.244 119.288 120.500 0.052 0.000 2.532 379 R HA 0.674 5.014 4.340 -0.000 0.000 0.272 379 R C 0.673 177.015 176.300 0.069 0.000 1.032 379 R CA -0.111 56.013 56.100 0.040 0.000 1.089 379 R CB 1.511 31.822 30.300 0.018 0.000 1.098 379 R HN 0.684 nan 8.270 nan 0.000 0.526 380 G N 0.163 109.012 108.800 0.083 0.000 3.502 380 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.267 380 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.267 380 G C 0.196 175.189 174.900 0.154 0.000 1.090 380 G CA -0.322 44.887 45.100 0.182 0.000 0.795 380 G HN 0.714 nan 8.290 nan 0.000 0.535 381 D N 2.004 122.444 120.400 0.066 0.000 2.149 381 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 381 D C 2.397 178.698 176.300 0.001 0.000 0.990 381 D CA 1.198 55.209 54.000 0.018 0.000 0.839 381 D CB 0.094 40.892 40.800 -0.004 0.000 0.948 381 D HN 0.610 nan 8.370 nan 0.000 0.460 382 K N 0.591 121.015 120.400 0.039 0.000 2.360 382 K HA -0.113 4.207 4.320 -0.000 0.000 0.201 382 K C 0.691 177.329 176.600 0.064 0.000 1.046 382 K CA 1.145 57.465 56.287 0.055 0.000 0.945 382 K CB 0.169 32.709 32.500 0.065 0.000 0.750 382 K HN -0.022 nan 8.250 nan 0.000 0.464 383 D N 0.650 121.087 120.400 0.062 0.000 2.369 383 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 383 D C 1.615 177.895 176.300 -0.035 0.000 1.077 383 D CA -0.055 53.960 54.000 0.025 0.000 0.842 383 D CB 0.323 41.129 40.800 0.010 0.000 0.947 383 D HN 0.125 nan 8.370 nan 0.000 0.509 384 I N 0.614 121.156 120.570 -0.048 0.000 2.208 384 I HA -0.241 3.928 4.170 -0.000 0.000 0.245 384 I C 2.004 178.064 176.117 -0.095 0.000 1.097 384 I CA 1.107 62.349 61.300 -0.098 0.000 1.363 384 I CB -0.783 37.083 38.000 -0.224 0.000 1.051 384 I HN -0.060 nan 8.210 nan 0.000 0.413 385 F N 1.346 121.311 119.950 0.026 0.000 2.102 385 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 385 F C 2.762 178.583 175.800 0.034 0.000 1.105 385 F CA 1.448 59.455 58.000 0.012 0.000 1.239 385 F CB -1.652 37.341 39.000 -0.011 0.000 0.991 385 F HN 0.022 nan 8.300 nan 0.000 0.474 386 T N -0.064 114.602 114.554 0.185 0.000 2.684 386 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 386 T C 2.295 177.010 174.700 0.025 0.000 1.036 386 T CA 1.655 63.806 62.100 0.085 0.000 1.148 386 T CB -0.645 68.239 68.868 0.028 0.000 0.863 386 T HN 0.028 nan 8.240 nan 0.000 0.436 387 V N 1.256 121.127 119.914 -0.071 0.000 2.343 387 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 387 V C 2.401 178.494 176.094 -0.002 0.000 1.051 387 V CA 1.752 63.964 62.300 -0.146 0.000 1.036 387 V CB -0.741 30.843 31.823 -0.400 0.000 0.654 387 V HN 0.615 nan 8.190 nan 0.000 0.451 388 H N 0.550 119.613 119.070 -0.012 0.000 2.319 388 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 388 H C 2.125 177.478 175.328 0.042 0.000 1.092 388 H CA 2.274 58.342 56.048 0.033 0.000 1.302 388 H CB -0.199 29.609 29.762 0.077 0.000 1.373 388 H HN 0.398 nan 8.280 nan 0.000 0.497 389 D N 0.391 120.958 120.400 0.277 0.000 2.123 389 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 389 D C 2.594 178.935 176.300 0.068 0.000 0.992 389 D CA 1.066 55.178 54.000 0.187 0.000 0.833 389 D CB -0.310 40.579 40.800 0.149 0.000 0.954 389 D HN 0.442 nan 8.370 nan 0.000 0.455 390 I N 0.296 120.889 120.570 0.039 0.000 2.163 390 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 390 I C 2.337 178.445 176.117 -0.016 0.000 1.081 390 I CA 0.686 61.993 61.300 0.013 0.000 1.353 390 I CB -0.126 37.876 38.000 0.003 0.000 1.054 390 I HN -0.022 nan 8.210 nan 0.000 0.407 391 L N 0.457 121.653 121.223 -0.046 0.000 2.127 391 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 391 L C 2.567 179.385 176.870 -0.086 0.000 1.089 391 L CA 1.382 56.183 54.840 -0.066 0.000 0.757 391 L CB -0.651 41.356 42.059 -0.086 0.000 0.899 391 L HN 0.267 nan 8.230 nan 0.000 0.434 392 K N 0.556 120.885 120.400 -0.118 0.000 2.031 392 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 392 K C 2.213 178.792 176.600 -0.035 0.000 1.049 392 K CA 1.162 57.389 56.287 -0.101 0.000 0.939 392 K CB -0.089 32.352 32.500 -0.098 0.000 0.717 392 K HN 0.230 nan 8.250 nan 0.000 0.438 393 A N 1.383 124.196 122.820 -0.012 0.000 2.032 393 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 393 A C 1.967 179.547 177.584 -0.007 0.000 1.165 393 A CA 1.532 53.569 52.037 0.000 0.000 0.645 393 A CB -0.372 18.635 19.000 0.011 0.000 0.807 393 A HN 0.345 nan 8.150 nan 0.000 0.453 394 R N -1.817 118.675 120.500 -0.013 0.000 2.189 394 R HA 0.362 4.702 4.340 -0.000 0.000 0.203 394 R C 1.007 177.298 176.300 -0.015 0.000 1.012 394 R CA 0.539 56.632 56.100 -0.012 0.000 1.015 394 R CB 0.063 30.357 30.300 -0.010 0.000 0.938 394 R HN 0.647 nan 8.270 nan 0.000 0.472 395 G N 0.000 108.785 108.800 -0.024 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 395 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925