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 1kfj_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 0.000 174.680 174.700 -0.033 0.000 1.109 2 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 3 T N -0.663 113.870 114.554 -0.036 0.000 2.843 3 T HA 0.677 5.027 4.350 -0.000 0.000 0.302 3 T C 0.580 175.272 174.700 -0.013 0.000 1.232 3 T CA -0.888 61.204 62.100 -0.013 0.000 1.009 3 T CB 0.909 69.760 68.868 -0.028 0.000 1.254 3 T HN 0.410 nan 8.240 nan 0.000 0.504 4 L N -0.243 120.992 121.223 0.020 0.000 2.209 4 L HA 0.342 4.681 4.340 -0.000 0.000 0.207 4 L C 0.438 177.312 176.870 0.007 0.000 1.094 4 L CA 0.655 55.501 54.840 0.010 0.000 0.790 4 L CB -0.244 41.829 42.059 0.024 0.000 0.932 4 L HN 0.413 nan 8.230 nan 0.000 0.447 5 L N -0.978 120.267 121.223 0.038 0.000 2.303 5 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 5 L C -0.134 176.622 176.870 -0.190 0.000 1.011 5 L CA -0.908 53.929 54.840 -0.005 0.000 0.818 5 L CB 1.328 43.468 42.059 0.136 0.000 1.326 5 L HN -0.071 nan 8.230 nan 0.000 0.435 6 N N 1.546 120.104 118.700 -0.237 0.000 2.475 6 N HA 0.133 4.873 4.740 -0.000 0.000 0.267 6 N C -2.076 173.055 175.510 -0.633 0.000 1.169 6 N CA -1.288 51.557 53.050 -0.342 0.000 0.947 6 N CB 1.426 39.739 38.487 -0.290 0.000 1.061 6 N HN 0.271 nan 8.380 nan 0.000 0.466 7 P HA 0.124 nan 4.420 nan 0.000 0.255 7 P C -0.826 176.056 177.300 -0.697 0.000 1.248 7 P CA 0.590 63.120 63.100 -0.950 0.000 0.807 7 P CB 0.079 31.340 31.700 -0.732 0.000 1.150 8 Y N -0.921 119.112 120.300 -0.444 0.000 2.446 8 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 8 Y C 0.056 175.615 175.900 -0.569 0.000 1.055 8 Y CA -0.864 57.048 58.100 -0.313 0.000 1.101 8 Y CB 1.123 39.471 38.460 -0.188 0.000 1.221 8 Y HN -0.282 nan 8.280 nan 0.000 0.460 9 F N 2.000 121.967 119.950 0.029 0.000 2.359 9 F HA 0.504 5.031 4.527 -0.000 0.000 0.369 9 F C 0.916 176.573 175.800 -0.239 0.000 1.084 9 F CA -0.393 57.430 58.000 -0.294 0.000 1.096 9 F CB 0.804 39.740 39.000 -0.107 0.000 1.335 9 F HN 0.793 nan 8.300 nan 0.000 0.457 10 G N 3.017 111.617 108.800 -0.333 0.000 2.622 10 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.307 10 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.307 10 G C 1.158 176.065 174.900 0.012 0.000 1.226 10 G CA 0.642 45.761 45.100 0.031 0.000 0.997 10 G HN 0.730 nan 8.290 nan 0.000 0.551 11 E N 0.176 120.272 120.200 -0.174 0.000 2.502 11 E HA 0.278 4.628 4.350 -0.000 0.000 0.194 11 E C 0.197 176.724 176.600 -0.123 0.000 1.062 11 E CA 0.146 56.359 56.400 -0.311 0.000 0.867 11 E CB 0.018 29.389 29.700 -0.549 0.000 0.888 11 E HN 0.335 nan 8.360 nan 0.000 0.510 12 F N 0.630 120.822 119.950 0.403 0.000 2.432 12 F HA 0.598 5.125 4.527 -0.000 0.000 0.329 12 F C 1.273 177.297 175.800 0.374 0.000 1.076 12 F CA 0.391 58.615 58.000 0.374 0.000 1.018 12 F CB 1.885 41.065 39.000 0.300 0.000 1.201 12 F HN 0.114 nan 8.300 nan 0.000 0.489 13 G N 0.332 109.380 108.800 0.413 0.000 2.456 13 G HA2 0.445 4.405 3.960 -0.000 0.000 0.204 13 G HA3 0.445 4.405 3.960 -0.000 0.000 0.204 13 G C -0.063 174.724 174.900 -0.189 0.000 1.193 13 G CA -0.095 45.071 45.100 0.109 0.000 1.220 13 G HN 1.934 nan 8.290 nan 0.000 0.565 14 G N -1.294 107.027 108.800 -0.799 0.000 2.660 14 G HA2 0.334 4.294 3.960 -0.000 0.000 0.247 14 G HA3 0.334 4.294 3.960 -0.000 0.000 0.247 14 G C -0.076 174.649 174.900 -0.291 0.000 1.328 14 G CA 0.464 45.078 45.100 -0.810 0.000 0.884 14 G HN 1.623 nan 8.290 nan 0.000 0.531 15 M N 0.203 119.583 119.600 -0.366 0.000 2.693 15 M HA 0.316 4.796 4.480 -0.000 0.000 0.224 15 M C -1.025 175.136 176.300 -0.232 0.000 1.149 15 M CA -0.099 55.086 55.300 -0.191 0.000 0.622 15 M CB 1.175 33.692 32.600 -0.138 0.000 1.443 15 M HN 0.408 nan 8.290 nan 0.000 0.431 16 Y N 1.724 122.022 120.300 -0.003 0.000 2.667 16 Y HA 0.354 4.904 4.550 -0.000 0.000 0.340 16 Y C 0.437 176.347 175.900 0.016 0.000 1.303 16 Y CA -0.647 57.468 58.100 0.025 0.000 1.769 16 Y CB -0.122 38.368 38.460 0.051 0.000 1.804 16 Y HN 0.310 nan 8.280 nan 0.000 0.451 17 V N -1.258 118.705 119.914 0.081 0.000 3.074 17 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 17 V C -2.588 173.528 176.094 0.037 0.000 1.117 17 V CA -3.333 59.005 62.300 0.063 0.000 1.014 17 V CB 1.578 33.421 31.823 0.032 0.000 1.057 17 V HN 0.088 nan 8.190 nan 0.000 0.438 18 P HA 0.166 nan 4.420 nan 0.000 0.267 18 P C 0.437 177.723 177.300 -0.023 0.000 1.200 18 P CA 0.088 63.197 63.100 0.014 0.000 0.772 18 P CB 0.552 32.260 31.700 0.013 0.000 0.855 19 Q N 2.296 122.083 119.800 -0.022 0.000 2.152 19 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 19 Q C 1.628 177.583 176.000 -0.075 0.000 0.985 19 Q CA 1.578 57.355 55.803 -0.043 0.000 0.863 19 Q CB -0.865 27.857 28.738 -0.027 0.000 0.904 19 Q HN 0.575 nan 8.270 nan 0.000 0.422 20 I N -0.790 119.740 120.570 -0.066 0.000 2.567 20 I HA -0.189 3.981 4.170 -0.000 0.000 0.257 20 I C 1.174 177.162 176.117 -0.216 0.000 1.184 20 I CA 0.833 62.081 61.300 -0.087 0.000 1.451 20 I CB 0.184 38.163 38.000 -0.036 0.000 1.089 20 I HN 0.256 nan 8.210 nan 0.000 0.441 21 L N -0.037 121.047 121.223 -0.233 0.000 2.592 21 L HA 0.013 4.353 4.340 -0.000 0.000 0.227 21 L C 2.173 178.813 176.870 -0.383 0.000 1.127 21 L CA -0.254 54.341 54.840 -0.408 0.000 0.884 21 L CB -0.118 41.800 42.059 -0.236 0.000 1.065 21 L HN 0.234 nan 8.230 nan 0.000 0.457 22 M N 0.210 119.663 119.600 -0.245 0.000 2.073 22 M HA -0.182 4.298 4.480 -0.000 0.000 0.258 22 M C -0.196 175.967 176.300 -0.228 0.000 1.070 22 M CA 2.289 57.476 55.300 -0.188 0.000 1.103 22 M CB -2.167 30.361 32.600 -0.120 0.000 1.321 22 M HN 0.052 nan 8.290 nan 0.000 0.405 23 P HA -0.058 nan 4.420 nan 0.000 0.217 23 P C 1.343 178.449 177.300 -0.324 0.000 1.150 23 P CA 1.909 64.865 63.100 -0.240 0.000 0.832 23 P CB -0.213 31.361 31.700 -0.210 0.000 0.787 24 A N -0.465 121.950 122.820 -0.675 0.000 1.883 24 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 24 A C 2.170 179.628 177.584 -0.211 0.000 1.186 24 A CA 1.568 53.214 52.037 -0.653 0.000 0.624 24 A CB -1.670 16.458 19.000 -1.453 0.000 0.822 24 A HN 0.119 nan 8.150 nan 0.000 0.444 25 L N -0.806 120.306 121.223 -0.186 0.000 2.093 25 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 25 L C 2.302 179.135 176.870 -0.063 0.000 1.085 25 L CA 1.674 56.493 54.840 -0.034 0.000 0.755 25 L CB -0.705 41.340 42.059 -0.024 0.000 0.904 25 L HN 0.485 nan 8.230 nan 0.000 0.435 26 N N -0.518 118.137 118.700 -0.075 0.000 2.188 26 N HA -0.241 4.498 4.740 -0.000 0.000 0.184 26 N C 1.885 177.379 175.510 -0.027 0.000 1.018 26 N CA 0.800 53.823 53.050 -0.045 0.000 0.858 26 N CB -0.058 38.401 38.487 -0.047 0.000 0.989 26 N HN 0.366 nan 8.380 nan 0.000 0.426 27 Q N 0.847 120.635 119.800 -0.020 0.000 2.096 27 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 27 Q C 2.072 178.090 176.000 0.030 0.000 0.982 27 Q CA 1.220 57.035 55.803 0.020 0.000 0.850 27 Q CB -0.053 28.718 28.738 0.056 0.000 0.901 27 Q HN 0.319 nan 8.270 nan 0.000 0.422 28 L N 1.014 122.259 121.223 0.035 0.000 2.072 28 L HA -0.108 4.231 4.340 -0.000 0.000 0.205 28 L C 2.222 179.062 176.870 -0.050 0.000 1.079 28 L CA 2.109 56.958 54.840 0.016 0.000 0.752 28 L CB -0.562 41.508 42.059 0.019 0.000 0.906 28 L HN 0.332 nan 8.230 nan 0.000 0.436 29 E N -0.630 119.519 120.200 -0.085 0.000 2.072 29 E HA -0.279 4.071 4.350 -0.000 0.000 0.191 29 E C 2.070 178.683 176.600 0.021 0.000 0.985 29 E CA 1.266 57.626 56.400 -0.066 0.000 0.801 29 E CB -0.066 29.591 29.700 -0.073 0.000 0.750 29 E HN 0.661 nan 8.360 nan 0.000 0.452 30 E N -0.113 120.087 120.200 -0.001 0.000 2.077 30 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 30 E C 1.931 178.515 176.600 -0.027 0.000 0.989 30 E CA 1.013 57.407 56.400 -0.010 0.000 0.800 30 E CB -0.111 29.582 29.700 -0.011 0.000 0.746 30 E HN 0.337 nan 8.360 nan 0.000 0.452 31 A N 0.711 123.521 122.820 -0.017 0.000 1.883 31 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 31 A C 2.022 179.547 177.584 -0.097 0.000 1.186 31 A CA 1.547 53.556 52.037 -0.046 0.000 0.624 31 A CB -0.995 17.992 19.000 -0.023 0.000 0.822 31 A HN 0.515 nan 8.150 nan 0.000 0.444 32 F N 0.805 120.638 119.950 -0.195 0.000 2.095 32 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 32 F C 2.194 177.867 175.800 -0.212 0.000 1.104 32 F CA 2.144 60.000 58.000 -0.241 0.000 1.232 32 F CB -0.405 38.430 39.000 -0.275 0.000 0.987 32 F HN 0.024 nan 8.300 nan 0.000 0.475 33 V N -0.555 119.204 119.914 -0.259 0.000 2.407 33 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 33 V C 2.666 178.574 176.094 -0.309 0.000 1.055 33 V CA 1.960 64.065 62.300 -0.325 0.000 1.049 33 V CB -0.914 30.844 31.823 -0.108 0.000 0.662 33 V HN 0.543 nan 8.190 nan 0.000 0.455 34 S N -0.101 115.459 115.700 -0.232 0.000 2.356 34 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 34 S C 2.174 176.611 174.600 -0.272 0.000 1.032 34 S CA 1.605 59.685 58.200 -0.200 0.000 1.005 34 S CB -0.326 62.795 63.200 -0.132 0.000 0.867 34 S HN 0.608 nan 8.310 nan 0.000 0.449 35 A N 1.287 123.844 122.820 -0.438 0.000 1.908 35 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 35 A C 2.191 179.463 177.584 -0.521 0.000 1.181 35 A CA 1.570 53.180 52.037 -0.712 0.000 0.627 35 A CB -0.744 17.441 19.000 -1.360 0.000 0.818 35 A HN 0.603 nan 8.150 nan 0.000 0.445 36 Q N -0.287 119.188 119.800 -0.542 0.000 2.291 36 Q HA -0.083 4.257 4.340 -0.000 0.000 0.205 36 Q C 0.996 176.896 176.000 -0.166 0.000 0.970 36 Q CA 1.245 56.838 55.803 -0.350 0.000 0.876 36 Q CB -0.144 28.277 28.738 -0.527 0.000 0.935 36 Q HN 0.708 nan 8.270 nan 0.000 0.455 37 K N 0.769 121.069 120.400 -0.166 0.000 2.397 37 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 37 K C -0.222 176.359 176.600 -0.032 0.000 1.022 37 K CA -0.117 56.124 56.287 -0.077 0.000 1.141 37 K CB 0.519 32.972 32.500 -0.078 0.000 0.857 37 K HN -0.060 nan 8.250 nan 0.000 0.514 38 D N 1.594 121.989 120.400 -0.010 0.000 2.412 38 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 38 D C -1.523 174.842 176.300 0.108 0.000 1.093 38 D CA -2.572 51.456 54.000 0.046 0.000 0.850 38 D CB 1.448 42.272 40.800 0.040 0.000 1.046 38 D HN -0.101 nan 8.370 nan 0.000 0.507 39 P HA -0.171 nan 4.420 nan 0.000 0.221 39 P C 0.588 177.941 177.300 0.088 0.000 1.145 39 P CA 0.991 64.137 63.100 0.076 0.000 0.795 39 P CB 0.624 32.350 31.700 0.043 0.000 0.775 40 E N -0.838 119.417 120.200 0.091 0.000 2.107 40 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 40 E C 1.883 178.539 176.600 0.093 0.000 0.982 40 E CA 0.683 57.127 56.400 0.073 0.000 0.809 40 E CB -0.733 29.004 29.700 0.062 0.000 0.756 40 E HN 0.219 nan 8.360 nan 0.000 0.459 41 F N 1.899 121.857 119.950 0.014 0.000 2.113 41 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 41 F C 2.134 177.974 175.800 0.067 0.000 1.103 41 F CA 1.305 59.316 58.000 0.018 0.000 1.248 41 F CB 0.035 39.038 39.000 0.004 0.000 0.999 41 F HN -0.111 nan 8.300 nan 0.000 0.475 42 Q N 0.737 120.716 119.800 0.298 0.000 2.135 42 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 42 Q C 2.487 178.527 176.000 0.066 0.000 0.981 42 Q CA 1.622 57.566 55.803 0.234 0.000 0.856 42 Q CB -1.194 27.677 28.738 0.220 0.000 0.902 42 Q HN 0.576 nan 8.270 nan 0.000 0.425 43 A N 0.662 123.500 122.820 0.030 0.000 1.929 43 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 43 A C 2.109 179.665 177.584 -0.046 0.000 1.176 43 A CA 1.562 53.593 52.037 -0.008 0.000 0.628 43 A CB -0.483 18.517 19.000 0.001 0.000 0.816 43 A HN 0.406 nan 8.150 nan 0.000 0.444 44 Q N -1.760 117.986 119.800 -0.090 0.000 2.079 44 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 44 Q C 1.840 177.776 176.000 -0.107 0.000 0.974 44 Q CA 1.606 57.333 55.803 -0.126 0.000 0.840 44 Q CB -0.284 28.329 28.738 -0.207 0.000 0.898 44 Q HN 0.556 nan 8.270 nan 0.000 0.430 45 F N 0.790 120.498 119.950 -0.404 0.000 2.134 45 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 45 F C 2.023 177.711 175.800 -0.187 0.000 1.097 45 F CA 1.335 59.117 58.000 -0.364 0.000 1.264 45 F CB -0.989 37.727 39.000 -0.474 0.000 1.001 45 F HN 0.181 nan 8.300 nan 0.000 0.479 46 A N -0.325 122.418 122.820 -0.127 0.000 1.933 46 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 46 A C 1.967 179.486 177.584 -0.109 0.000 1.175 46 A CA 1.893 53.819 52.037 -0.186 0.000 0.628 46 A CB -1.185 17.749 19.000 -0.111 0.000 0.814 46 A HN 0.455 nan 8.150 nan 0.000 0.444 47 D N -0.310 120.052 120.400 -0.063 0.000 2.117 47 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 47 D C 1.793 178.085 176.300 -0.014 0.000 0.987 47 D CA 1.214 55.191 54.000 -0.038 0.000 0.829 47 D CB -0.168 40.609 40.800 -0.037 0.000 0.961 47 D HN 0.424 nan 8.370 nan 0.000 0.460 48 L N -0.183 121.039 121.223 -0.002 0.000 2.109 48 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 48 L C 2.530 179.459 176.870 0.098 0.000 1.086 48 L CA 0.491 55.364 54.840 0.055 0.000 0.760 48 L CB -0.332 41.761 42.059 0.056 0.000 0.910 48 L HN 0.171 nan 8.230 nan 0.000 0.437 49 L N -0.103 121.122 121.223 0.004 0.000 2.079 49 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 49 L C 2.666 179.526 176.870 -0.016 0.000 1.081 49 L CA 1.454 56.275 54.840 -0.031 0.000 0.752 49 L CB -0.425 41.504 42.059 -0.217 0.000 0.896 49 L HN 0.275 nan 8.230 nan 0.000 0.433 50 K N -0.086 120.296 120.400 -0.031 0.000 2.029 50 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 50 K C 1.782 178.379 176.600 -0.004 0.000 1.042 50 K CA 1.161 57.432 56.287 -0.026 0.000 0.949 50 K CB 0.138 32.618 32.500 -0.034 0.000 0.740 50 K HN 0.228 nan 8.250 nan 0.000 0.442 51 N N -0.728 117.982 118.700 0.017 0.000 2.424 51 N HA -0.078 4.662 4.740 -0.000 0.000 0.178 51 N C 1.130 176.678 175.510 0.062 0.000 1.060 51 N CA 0.668 53.733 53.050 0.025 0.000 0.901 51 N CB 0.271 38.770 38.487 0.020 0.000 0.979 51 N HN 0.273 nan 8.380 nan 0.000 0.451 52 Y N 0.720 120.985 120.300 -0.059 0.000 2.472 52 Y HA 0.401 4.951 4.550 -0.000 0.000 0.288 52 Y C 2.104 177.958 175.900 -0.077 0.000 1.154 52 Y CA 0.620 58.669 58.100 -0.086 0.000 1.238 52 Y CB -0.235 38.194 38.460 -0.053 0.000 1.287 52 Y HN -0.059 nan 8.280 nan 0.000 0.524 53 A N -0.327 122.500 122.820 0.011 0.000 2.072 53 A HA 0.353 4.672 4.320 -0.000 0.000 0.216 53 A C 1.726 179.295 177.584 -0.025 0.000 1.156 53 A CA 1.001 53.024 52.037 -0.022 0.000 0.701 53 A CB -1.067 17.997 19.000 0.106 0.000 0.816 53 A HN 1.042 nan 8.150 nan 0.000 0.458 54 G N -0.597 108.184 108.800 -0.033 0.000 2.140 54 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.211 54 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.211 54 G C 0.094 174.987 174.900 -0.012 0.000 1.013 54 G CA -0.003 45.080 45.100 -0.028 0.000 0.705 54 G HN 0.579 nan 8.290 nan 0.000 0.508 55 R N 0.753 121.246 120.500 -0.013 0.000 2.594 55 R HA 0.398 4.738 4.340 -0.000 0.000 0.272 55 R C -1.930 174.357 176.300 -0.022 0.000 1.074 55 R CA -0.966 55.123 56.100 -0.018 0.000 1.105 55 R CB 0.566 30.842 30.300 -0.040 0.000 1.008 55 R HN 0.247 nan 8.270 nan 0.000 0.472 56 P HA 0.050 nan 4.420 nan 0.000 0.277 56 P C -0.439 176.864 177.300 0.005 0.000 1.240 56 P CA -0.379 62.717 63.100 -0.008 0.000 0.798 56 P CB 0.882 32.578 31.700 -0.006 0.000 0.979 57 T N -1.571 112.993 114.554 0.017 0.000 2.882 57 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 57 T C 0.530 175.248 174.700 0.031 0.000 1.014 57 T CA -0.774 61.341 62.100 0.025 0.000 1.049 57 T CB 0.481 69.371 68.868 0.036 0.000 1.001 57 T HN 0.537 nan 8.240 nan 0.000 0.525 58 A N 1.481 124.321 122.820 0.034 0.000 2.466 58 A HA 0.487 4.807 4.320 -0.000 0.000 0.238 58 A C -0.090 177.532 177.584 0.064 0.000 1.074 58 A CA -0.573 51.490 52.037 0.045 0.000 0.774 58 A CB -0.274 18.750 19.000 0.040 0.000 1.015 58 A HN 0.902 nan 8.150 nan 0.000 0.498 59 L N 2.106 123.380 121.223 0.085 0.000 2.294 59 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 59 L C -0.134 176.865 176.870 0.215 0.000 1.015 59 L CA 0.396 55.317 54.840 0.135 0.000 0.831 59 L CB 1.438 43.555 42.059 0.096 0.000 1.217 59 L HN 0.632 nan 8.230 nan 0.000 0.420 60 T N 4.562 119.227 114.554 0.184 0.000 2.771 60 T HA 0.309 4.659 4.350 -0.000 0.000 0.281 60 T C -0.408 174.300 174.700 0.012 0.000 0.982 60 T CA -0.494 61.667 62.100 0.102 0.000 0.978 60 T CB 1.060 69.950 68.868 0.037 0.000 0.930 60 T HN 0.472 nan 8.240 nan 0.000 0.447 61 K N 2.079 122.395 120.400 -0.140 0.000 2.258 61 K HA 0.319 4.638 4.320 -0.000 0.000 0.284 61 K C -0.725 175.690 176.600 -0.309 0.000 1.051 61 K CA -0.558 55.373 56.287 -0.594 0.000 0.923 61 K CB 0.340 32.461 32.500 -0.631 0.000 1.046 61 K HN 0.590 nan 8.250 nan 0.000 0.474 62 C N 5.402 124.541 119.300 -0.269 0.000 2.225 62 C HA 0.171 4.631 4.460 -0.000 0.000 0.437 62 C C 1.369 176.277 174.990 -0.137 0.000 1.039 62 C CA -0.524 58.405 59.018 -0.148 0.000 1.406 62 C CB -0.930 26.750 27.740 -0.100 0.000 1.548 62 C HN 0.963 nan 8.230 nan 0.000 0.515 63 Q N 0.944 120.669 119.800 -0.126 0.000 2.167 63 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 63 Q C 1.771 177.730 176.000 -0.069 0.000 0.970 63 Q CA 1.264 57.009 55.803 -0.097 0.000 0.855 63 Q CB 0.132 28.823 28.738 -0.080 0.000 0.911 63 Q HN 0.687 nan 8.270 nan 0.000 0.438 64 N N 0.589 119.261 118.700 -0.047 0.000 2.188 64 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 64 N C 1.606 177.068 175.510 -0.080 0.000 1.018 64 N CA 0.879 53.908 53.050 -0.035 0.000 0.858 64 N CB -0.029 38.475 38.487 0.028 0.000 0.989 64 N HN 0.249 nan 8.380 nan 0.000 0.426 65 I N 1.012 121.536 120.570 -0.076 0.000 2.493 65 I HA -0.175 3.994 4.170 -0.000 0.000 0.254 65 I C 1.355 177.403 176.117 -0.116 0.000 1.160 65 I CA 1.141 62.370 61.300 -0.118 0.000 1.445 65 I CB -0.125 37.837 38.000 -0.063 0.000 1.086 65 I HN 0.230 nan 8.210 nan 0.000 0.433 66 T N -1.751 112.748 114.554 -0.093 0.000 3.086 66 T HA 0.379 4.729 4.350 -0.000 0.000 0.250 66 T C 0.793 175.449 174.700 -0.074 0.000 1.074 66 T CA -0.149 61.903 62.100 -0.080 0.000 0.988 66 T CB -0.182 68.643 68.868 -0.072 0.000 0.988 66 T HN 0.179 nan 8.240 nan 0.000 0.530 67 A N 0.927 123.699 122.820 -0.081 0.000 2.567 67 A HA 0.487 4.807 4.320 -0.000 0.000 0.240 67 A C 1.695 179.242 177.584 -0.060 0.000 1.053 67 A CA 0.366 52.364 52.037 -0.066 0.000 0.755 67 A CB -1.139 17.822 19.000 -0.066 0.000 0.978 67 A HN 1.560 nan 8.150 nan 0.000 0.507 68 G N 1.595 110.367 108.800 -0.046 0.000 2.147 68 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.244 68 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.244 68 G C 0.434 175.310 174.900 -0.039 0.000 1.005 68 G CA 1.257 46.333 45.100 -0.039 0.000 0.713 68 G HN 2.446 nan 8.290 nan 0.000 0.515 69 T N -4.153 110.376 114.554 -0.041 0.000 2.831 69 T HA 0.736 5.085 4.350 -0.000 0.000 0.287 69 T C 0.581 175.262 174.700 -0.032 0.000 1.070 69 T CA -0.697 61.381 62.100 -0.037 0.000 1.010 69 T CB 1.659 70.500 68.868 -0.044 0.000 1.264 69 T HN 0.100 nan 8.240 nan 0.000 0.532 70 R N -0.104 120.379 120.500 -0.028 0.000 2.552 70 R HA 0.272 4.612 4.340 -0.000 0.000 0.314 70 R C -0.191 176.097 176.300 -0.020 0.000 1.041 70 R CA -0.260 55.827 56.100 -0.021 0.000 1.076 70 R CB 0.429 30.719 30.300 -0.017 0.000 1.290 70 R HN 0.557 nan 8.270 nan 0.000 0.563 71 T N 0.988 115.526 114.554 -0.027 0.000 2.806 71 T HA 0.213 4.562 4.350 -0.000 0.000 0.290 71 T C 0.044 174.729 174.700 -0.025 0.000 0.966 71 T CA 0.296 62.381 62.100 -0.025 0.000 1.060 71 T CB 1.799 70.646 68.868 -0.036 0.000 0.927 71 T HN -0.086 nan 8.240 nan 0.000 0.485 72 T N 4.000 118.551 114.554 -0.005 0.000 2.797 72 T HA 0.569 4.918 4.350 -0.000 0.000 0.279 72 T C -0.946 173.759 174.700 0.009 0.000 0.991 72 T CA -0.558 61.532 62.100 -0.015 0.000 0.979 72 T CB 0.936 69.834 68.868 0.049 0.000 0.943 72 T HN 0.315 nan 8.240 nan 0.000 0.444 73 L N 4.396 125.576 121.223 -0.070 0.000 2.349 73 L HA 0.638 4.978 4.340 -0.000 0.000 0.278 73 L C -1.767 175.036 176.870 -0.112 0.000 0.996 73 L CA -0.622 54.203 54.840 -0.025 0.000 0.825 73 L CB 0.813 42.844 42.059 -0.047 0.000 1.243 73 L HN 0.575 nan 8.230 nan 0.000 0.412 74 Y N 4.573 124.870 120.300 -0.004 0.000 2.457 74 Y HA 0.672 5.222 4.550 -0.000 0.000 0.333 74 Y C -0.487 175.418 175.900 0.008 0.000 1.119 74 Y CA -0.518 57.584 58.100 0.005 0.000 1.143 74 Y CB 1.926 40.392 38.460 0.010 0.000 1.230 74 Y HN 0.418 nan 8.280 nan 0.000 0.469 75 L N 3.089 124.404 121.223 0.154 0.000 2.333 75 L HA 0.433 4.773 4.340 -0.000 0.000 0.280 75 L C -0.647 176.290 176.870 0.111 0.000 1.004 75 L CA -1.250 53.651 54.840 0.103 0.000 0.820 75 L CB 1.670 43.758 42.059 0.050 0.000 1.247 75 L HN 0.398 nan 8.230 nan 0.000 0.416 76 K N 3.632 124.090 120.400 0.097 0.000 2.349 76 K HA 0.154 4.474 4.320 -0.000 0.000 0.289 76 K C -0.163 176.477 176.600 0.066 0.000 1.064 76 K CA -0.041 56.297 56.287 0.085 0.000 0.947 76 K CB 0.447 32.999 32.500 0.086 0.000 1.007 76 K HN 0.279 nan 8.250 nan 0.000 0.478 77 R N 4.500 125.037 120.500 0.061 0.000 4.071 77 R HA 0.068 4.407 4.340 -0.000 0.000 0.220 77 R C -0.132 176.199 176.300 0.051 0.000 1.614 77 R CA -0.179 55.951 56.100 0.049 0.000 1.505 77 R CB 0.291 30.616 30.300 0.041 0.000 1.384 77 R HN 0.673 nan 8.270 nan 0.000 0.758 78 E N 1.000 121.236 120.200 0.060 0.000 2.347 78 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 78 E C 1.087 177.731 176.600 0.073 0.000 1.008 78 E CA 0.704 57.151 56.400 0.079 0.000 0.852 78 E CB 0.224 29.990 29.700 0.111 0.000 0.783 78 E HN 0.515 nan 8.360 nan 0.000 0.505 79 D N 0.308 120.743 120.400 0.058 0.000 2.309 79 D HA -0.174 4.466 4.640 -0.000 0.000 0.212 79 D C 1.608 177.925 176.300 0.028 0.000 0.968 79 D CA 0.510 54.536 54.000 0.043 0.000 0.882 79 D CB -0.262 40.557 40.800 0.031 0.000 0.918 79 D HN 0.257 nan 8.370 nan 0.000 0.503 80 L N -0.197 121.043 121.223 0.028 0.000 2.592 80 L HA 0.173 4.513 4.340 -0.000 0.000 0.227 80 L C 0.841 177.725 176.870 0.023 0.000 1.127 80 L CA -0.507 54.345 54.840 0.020 0.000 0.884 80 L CB -0.012 42.058 42.059 0.018 0.000 1.065 80 L HN 0.009 nan 8.230 nan 0.000 0.457 81 L N -0.197 121.044 121.223 0.030 0.000 2.452 81 L HA 0.113 4.453 4.340 -0.000 0.000 0.267 81 L C 0.599 177.486 176.870 0.028 0.000 1.188 81 L CA -0.070 54.790 54.840 0.034 0.000 0.821 81 L CB 0.295 42.381 42.059 0.044 0.000 1.102 81 L HN 0.036 nan 8.230 nan 0.000 0.470 82 H N 2.831 121.849 119.070 -0.087 0.000 3.125 82 H HA 0.311 4.867 4.556 -0.000 0.000 0.310 82 H C 1.074 176.351 175.328 -0.086 0.000 0.980 82 H CA 0.791 56.756 56.048 -0.139 0.000 1.422 82 H CB 0.256 29.841 29.762 -0.296 0.000 1.432 82 H HN 0.751 nan 8.280 nan 0.000 0.577 83 G N 2.629 111.134 108.800 -0.491 0.000 2.241 83 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 83 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 83 G C 1.258 176.069 174.900 -0.149 0.000 0.998 83 G CA 0.702 45.584 45.100 -0.363 0.000 0.621 83 G HN 1.838 nan 8.290 nan 0.000 0.519 84 G N -0.961 107.793 108.800 -0.077 0.000 2.143 84 G HA2 0.360 4.320 3.960 -0.000 0.000 0.249 84 G HA3 0.360 4.320 3.960 -0.000 0.000 0.249 84 G C 0.610 175.513 174.900 0.005 0.000 0.981 84 G CA 1.148 46.235 45.100 -0.022 0.000 0.665 84 G HN 2.578 nan 8.290 nan 0.000 0.528 85 A N -1.287 121.531 122.820 -0.003 0.000 2.581 85 A HA 0.738 5.058 4.320 -0.000 0.000 0.290 85 A C 0.756 178.361 177.584 0.036 0.000 1.119 85 A CA 0.503 52.569 52.037 0.049 0.000 0.670 85 A CB 0.046 19.052 19.000 0.010 0.000 1.280 85 A HN 1.110 nan 8.150 nan 0.000 0.425 86 H N 0.271 119.360 119.070 0.031 0.000 2.546 86 H HA 0.028 4.583 4.556 -0.000 0.000 0.277 86 H C 0.649 176.017 175.328 0.066 0.000 1.004 86 H CA 1.234 57.310 56.048 0.046 0.000 1.231 86 H CB -0.053 29.733 29.762 0.040 0.000 1.382 86 H HN 0.524 nan 8.280 nan 0.000 0.580 87 K N 0.873 120.934 120.400 -0.564 0.000 2.211 87 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 87 K C 1.912 178.481 176.600 -0.052 0.000 1.047 87 K CA 1.171 57.258 56.287 -0.333 0.000 0.935 87 K CB -0.516 31.870 32.500 -0.190 0.000 0.728 87 K HN 0.343 nan 8.250 nan 0.000 0.452 88 T N 2.061 116.595 114.554 -0.032 0.000 2.803 88 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 88 T C 1.557 176.328 174.700 0.119 0.000 1.052 88 T CA 1.090 63.212 62.100 0.037 0.000 1.136 88 T CB -0.135 68.746 68.868 0.022 0.000 0.864 88 T HN 0.248 nan 8.240 nan 0.000 0.467 89 N N 1.836 120.618 118.700 0.136 0.000 2.069 89 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 89 N C 2.086 177.780 175.510 0.308 0.000 1.031 89 N CA 1.690 54.871 53.050 0.218 0.000 0.852 89 N CB -0.426 38.188 38.487 0.210 0.000 1.018 89 N HN 0.669 nan 8.380 nan 0.000 0.423 90 Q N 0.926 120.887 119.800 0.269 0.000 2.269 90 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 90 Q C 1.973 178.094 176.000 0.201 0.000 0.946 90 Q CA 0.885 56.881 55.803 0.321 0.000 0.877 90 Q CB -0.509 28.447 28.738 0.363 0.000 0.963 90 Q HN 0.250 nan 8.270 nan 0.000 0.472 91 V N -0.911 119.097 119.914 0.157 0.000 2.392 91 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 91 V C 2.085 178.193 176.094 0.024 0.000 1.059 91 V CA 1.547 63.907 62.300 0.100 0.000 1.051 91 V CB -0.787 31.066 31.823 0.050 0.000 0.658 91 V HN 0.387 nan 8.190 nan 0.000 0.455 92 L N 1.140 122.384 121.223 0.035 0.000 2.056 92 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 92 L C 2.872 179.522 176.870 -0.365 0.000 1.078 92 L CA 1.754 56.574 54.840 -0.034 0.000 0.749 92 L CB -1.194 40.965 42.059 0.167 0.000 0.901 92 L HN 0.495 nan 8.230 nan 0.000 0.433 93 G N -1.221 107.137 108.800 -0.737 0.000 2.394 93 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 93 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 93 G C 1.504 175.999 174.900 -0.675 0.000 1.176 93 G CA 0.143 44.140 45.100 -1.838 0.000 0.786 93 G HN 0.334 nan 8.290 nan 0.000 0.533 94 Q N 0.021 119.761 119.800 -0.100 0.000 2.224 94 Q HA 0.072 4.412 4.340 -0.000 0.000 0.203 94 Q C 2.921 178.920 176.000 -0.001 0.000 0.970 94 Q CA 0.871 56.761 55.803 0.146 0.000 0.865 94 Q CB -0.118 28.794 28.738 0.290 0.000 0.922 94 Q HN 0.492 nan 8.270 nan 0.000 0.445 95 A N 0.657 123.456 122.820 -0.036 0.000 1.929 95 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 95 A C 1.992 179.537 177.584 -0.065 0.000 1.176 95 A CA 0.772 52.790 52.037 -0.032 0.000 0.628 95 A CB -0.448 18.528 19.000 -0.041 0.000 0.816 95 A HN 0.267 nan 8.150 nan 0.000 0.444 96 L N -0.662 120.481 121.223 -0.135 0.000 2.141 96 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 96 L C 2.468 179.406 176.870 0.114 0.000 1.094 96 L CA 0.742 55.521 54.840 -0.102 0.000 0.763 96 L CB -0.370 41.466 42.059 -0.372 0.000 0.908 96 L HN 0.370 nan 8.230 nan 0.000 0.437 97 L N -0.712 120.595 121.223 0.139 0.000 2.093 97 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 97 L C 2.827 179.674 176.870 -0.039 0.000 1.085 97 L CA 0.930 55.831 54.840 0.102 0.000 0.755 97 L CB -0.523 41.550 42.059 0.024 0.000 0.904 97 L HN 0.246 nan 8.230 nan 0.000 0.435 98 A N 0.334 123.083 122.820 -0.119 0.000 1.877 98 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 98 A C 2.263 179.860 177.584 0.022 0.000 1.186 98 A CA 1.724 53.717 52.037 -0.072 0.000 0.620 98 A CB -0.355 18.639 19.000 -0.009 0.000 0.822 98 A HN 0.308 nan 8.150 nan 0.000 0.443 99 K N -0.795 119.620 120.400 0.024 0.000 2.074 99 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 99 K C 2.331 178.959 176.600 0.046 0.000 1.048 99 K CA 1.721 58.027 56.287 0.032 0.000 0.926 99 K CB -0.230 32.278 32.500 0.013 0.000 0.713 99 K HN 0.496 nan 8.250 nan 0.000 0.444 100 R N 0.875 121.416 120.500 0.068 0.000 2.120 100 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 100 R C 1.648 177.974 176.300 0.044 0.000 1.123 100 R CA 1.335 57.478 56.100 0.073 0.000 0.975 100 R CB 0.014 30.375 30.300 0.102 0.000 0.866 100 R HN 0.165 nan 8.270 nan 0.000 0.446 101 M N -0.423 119.202 119.600 0.043 0.000 2.505 101 M HA 0.191 4.670 4.480 -0.000 0.000 0.230 101 M C 0.654 176.990 176.300 0.060 0.000 1.153 101 M CA 0.556 55.887 55.300 0.051 0.000 0.997 101 M CB 1.212 33.855 32.600 0.071 0.000 1.606 101 M HN 0.438 nan 8.290 nan 0.000 0.481 102 G N 1.581 110.412 108.800 0.051 0.000 2.225 102 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.267 102 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.267 102 G C -0.035 174.902 174.900 0.062 0.000 1.024 102 G CA 0.162 45.291 45.100 0.048 0.000 0.784 102 G HN 0.395 nan 8.290 nan 0.000 0.507 103 K N 0.016 120.466 120.400 0.082 0.000 2.087 103 K HA 0.598 4.918 4.320 -0.000 0.000 0.255 103 K C 1.216 177.868 176.600 0.088 0.000 0.988 103 K CA 0.126 56.478 56.287 0.108 0.000 0.915 103 K CB 1.545 34.150 32.500 0.175 0.000 1.043 103 K HN 0.507 nan 8.250 nan 0.000 0.457 104 S N -0.603 115.148 115.700 0.086 0.000 2.733 104 S HA 0.144 4.614 4.470 -0.000 0.000 0.247 104 S C -0.047 174.594 174.600 0.069 0.000 1.043 104 S CA -0.448 57.789 58.200 0.063 0.000 1.066 104 S CB 0.417 63.643 63.200 0.043 0.000 1.045 104 S HN 0.572 nan 8.310 nan 0.000 0.586 105 E N 0.797 121.056 120.200 0.098 0.000 2.277 105 E HA 0.597 4.947 4.350 -0.000 0.000 0.266 105 E C -1.327 175.356 176.600 0.138 0.000 0.901 105 E CA -0.979 55.481 56.400 0.100 0.000 0.782 105 E CB 1.668 31.432 29.700 0.108 0.000 1.228 105 E HN 0.152 nan 8.360 nan 0.000 0.424 106 I N 2.233 122.870 120.570 0.111 0.000 2.647 106 I HA 0.411 4.580 4.170 -0.000 0.000 0.295 106 I C -0.589 175.584 176.117 0.093 0.000 1.078 106 I CA -0.658 60.713 61.300 0.119 0.000 1.048 106 I CB 1.705 39.758 38.000 0.089 0.000 1.239 106 I HN 0.494 nan 8.210 nan 0.000 0.421 107 I N 4.557 125.191 120.570 0.105 0.000 2.406 107 I HA 0.688 4.858 4.170 -0.000 0.000 0.290 107 I C 0.050 176.299 176.117 0.220 0.000 0.999 107 I CA -0.157 61.233 61.300 0.149 0.000 1.124 107 I CB 1.868 39.958 38.000 0.149 0.000 1.289 107 I HN 0.688 nan 8.210 nan 0.000 0.441 108 A N 5.644 128.590 122.820 0.210 0.000 2.527 108 A HA 0.851 5.171 4.320 -0.000 0.000 0.293 108 A C -1.118 176.656 177.584 0.316 0.000 1.117 108 A CA -0.582 51.612 52.037 0.261 0.000 0.723 108 A CB 1.749 20.796 19.000 0.078 0.000 1.313 108 A HN 0.594 nan 8.150 nan 0.000 0.411 109 E N 0.620 121.036 120.200 0.359 0.000 2.227 109 E HA 0.741 5.091 4.350 -0.000 0.000 0.268 109 E C -1.106 175.632 176.600 0.229 0.000 0.907 109 E CA -0.479 56.086 56.400 0.275 0.000 0.786 109 E CB 1.905 31.752 29.700 0.245 0.000 1.191 109 E HN 0.570 nan 8.360 nan 0.000 0.411 110 T N 0.643 115.288 114.554 0.151 0.000 2.853 110 T HA 0.637 4.987 4.350 -0.000 0.000 0.311 110 T C -0.089 174.655 174.700 0.074 0.000 1.307 110 T CA 0.081 62.255 62.100 0.124 0.000 1.019 110 T CB 1.345 70.277 68.868 0.107 0.000 1.264 110 T HN 0.515 nan 8.240 nan 0.000 0.497 111 G N 0.721 109.556 108.800 0.059 0.000 2.621 111 G HA2 0.467 4.427 3.960 -0.000 0.000 0.209 111 G HA3 0.467 4.427 3.960 -0.000 0.000 0.209 111 G C 1.521 176.441 174.900 0.034 0.000 1.379 111 G CA 0.672 45.796 45.100 0.041 0.000 0.766 111 G HN 0.930 nan 8.290 nan 0.000 0.599 112 A N -0.458 122.381 122.820 0.032 0.000 2.066 112 A HA 0.424 4.744 4.320 -0.000 0.000 0.218 112 A C 2.018 179.622 177.584 0.033 0.000 1.157 112 A CA 1.814 53.869 52.037 0.029 0.000 0.670 112 A CB -0.495 18.521 19.000 0.026 0.000 0.804 112 A HN 1.892 nan 8.150 nan 0.000 0.453 113 G N -1.730 107.092 108.800 0.037 0.000 2.201 113 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.212 113 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.212 113 G C 0.924 175.831 174.900 0.013 0.000 0.994 113 G CA 0.877 45.993 45.100 0.027 0.000 0.644 113 G HN 0.506 nan 8.290 nan 0.000 0.508 114 Q N 0.119 119.932 119.800 0.022 0.000 2.083 114 Q HA 0.035 4.375 4.340 -0.000 0.000 0.198 114 Q C 1.997 177.992 176.000 -0.007 0.000 0.969 114 Q CA 2.375 58.177 55.803 -0.001 0.000 0.838 114 Q CB -0.371 28.367 28.738 0.001 0.000 0.900 114 Q HN 0.777 nan 8.270 nan 0.000 0.436 115 H N -1.087 117.943 119.070 -0.067 0.000 2.428 115 H HA 0.099 4.654 4.556 -0.000 0.000 0.296 115 H C 1.665 176.965 175.328 -0.048 0.000 1.062 115 H CA 1.724 57.727 56.048 -0.076 0.000 1.350 115 H CB -0.406 29.310 29.762 -0.077 0.000 1.403 115 H HN 0.349 nan 8.280 nan 0.000 0.533 116 G N -0.005 108.731 108.800 -0.107 0.000 2.440 116 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.218 116 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.218 116 G C 1.773 176.579 174.900 -0.157 0.000 1.154 116 G CA 1.175 46.194 45.100 -0.136 0.000 0.767 116 G HN 0.384 nan 8.290 nan 0.000 0.552 117 V N 1.282 121.125 119.914 -0.117 0.000 2.379 117 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 117 V C 3.294 179.310 176.094 -0.129 0.000 1.044 117 V CA 1.807 64.045 62.300 -0.104 0.000 1.036 117 V CB -0.618 31.155 31.823 -0.084 0.000 0.664 117 V HN 0.475 nan 8.190 nan 0.000 0.453 118 A N -0.412 122.315 122.820 -0.156 0.000 1.883 118 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 118 A C 2.483 179.975 177.584 -0.153 0.000 1.186 118 A CA 2.470 54.422 52.037 -0.142 0.000 0.624 118 A CB -0.719 18.204 19.000 -0.128 0.000 0.822 118 A HN 0.499 nan 8.150 nan 0.000 0.444 119 S N -0.622 114.918 115.700 -0.267 0.000 2.406 119 S HA 0.101 4.570 4.470 -0.000 0.000 0.228 119 S C 2.200 176.734 174.600 -0.111 0.000 1.020 119 S CA 0.940 59.010 58.200 -0.215 0.000 0.965 119 S CB -0.281 62.713 63.200 -0.344 0.000 0.798 119 S HN 0.773 nan 8.310 nan 0.000 0.488 120 A N 1.735 124.490 122.820 -0.108 0.000 1.970 120 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 120 A C 2.105 179.667 177.584 -0.036 0.000 1.170 120 A CA 1.158 53.154 52.037 -0.068 0.000 0.645 120 A CB -0.585 18.371 19.000 -0.073 0.000 0.816 120 A HN 0.511 nan 8.150 nan 0.000 0.447 121 L N -1.636 119.573 121.223 -0.023 0.000 2.056 121 L HA 0.141 4.480 4.340 -0.000 0.000 0.207 121 L C 2.339 179.255 176.870 0.077 0.000 1.078 121 L CA 2.147 57.020 54.840 0.055 0.000 0.749 121 L CB -1.330 40.781 42.059 0.087 0.000 0.901 121 L HN 0.148 nan 8.230 nan 0.000 0.433 122 A N -0.463 122.381 122.820 0.040 0.000 1.969 122 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 122 A C 2.430 179.995 177.584 -0.031 0.000 1.169 122 A CA 1.833 53.874 52.037 0.007 0.000 0.635 122 A CB -0.871 18.131 19.000 0.002 0.000 0.810 122 A HN 0.546 nan 8.150 nan 0.000 0.445 123 S N -0.629 115.058 115.700 -0.022 0.000 2.414 123 S HA 0.148 4.618 4.470 -0.000 0.000 0.227 123 S C 2.275 176.859 174.600 -0.027 0.000 1.022 123 S CA 0.776 58.963 58.200 -0.022 0.000 0.958 123 S CB -0.261 62.929 63.200 -0.017 0.000 0.797 123 S HN 0.752 nan 8.310 nan 0.000 0.493 124 A N 1.488 124.295 122.820 -0.020 0.000 1.877 124 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 124 A C 2.096 179.657 177.584 -0.038 0.000 1.186 124 A CA 1.417 53.443 52.037 -0.018 0.000 0.620 124 A CB -0.735 18.267 19.000 0.003 0.000 0.822 124 A HN 0.439 nan 8.150 nan 0.000 0.443 125 L N -0.640 120.545 121.223 -0.064 0.000 2.056 125 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 125 L C 1.822 178.606 176.870 -0.144 0.000 1.078 125 L CA 1.664 56.413 54.840 -0.152 0.000 0.749 125 L CB -0.262 41.575 42.059 -0.369 0.000 0.901 125 L HN 0.360 nan 8.230 nan 0.000 0.433 126 L N -0.388 120.764 121.223 -0.118 0.000 2.611 126 L HA 0.312 4.652 4.340 -0.000 0.000 0.229 126 L C 1.108 177.945 176.870 -0.056 0.000 1.137 126 L CA 0.372 55.155 54.840 -0.096 0.000 0.901 126 L CB -0.575 41.426 42.059 -0.096 0.000 1.098 126 L HN 0.502 nan 8.230 nan 0.000 0.456 127 G N 1.162 109.936 108.800 -0.044 0.000 2.256 127 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.272 127 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.272 127 G C -0.218 174.675 174.900 -0.011 0.000 1.076 127 G CA -0.026 45.059 45.100 -0.025 0.000 0.882 127 G HN 0.242 nan 8.290 nan 0.000 0.497 128 L N -0.960 120.259 121.223 -0.007 0.000 2.330 128 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 128 L C 0.590 177.466 176.870 0.010 0.000 1.013 128 L CA -1.126 53.721 54.840 0.011 0.000 0.816 128 L CB 1.671 43.743 42.059 0.021 0.000 1.287 128 L HN -0.016 nan 8.230 nan 0.000 0.435 129 K N 1.186 121.598 120.400 0.021 0.000 2.234 129 K HA 0.380 4.700 4.320 -0.000 0.000 0.277 129 K C -1.152 175.456 176.600 0.014 0.000 1.038 129 K CA -0.381 55.913 56.287 0.013 0.000 0.888 129 K CB 1.572 34.083 32.500 0.019 0.000 1.091 129 K HN 0.485 nan 8.250 nan 0.000 0.467 130 C N 4.733 124.030 119.300 -0.004 0.000 2.345 130 C HA 0.527 4.987 4.460 -0.000 0.000 0.323 130 C C -0.628 174.338 174.990 -0.039 0.000 1.276 130 C CA -0.694 58.318 59.018 -0.010 0.000 1.543 130 C CB 0.068 27.793 27.740 -0.026 0.000 2.211 130 C HN 0.985 nan 8.230 nan 0.000 0.493 131 R N 5.369 125.840 120.500 -0.050 0.000 2.599 131 R HA 0.835 5.174 4.340 -0.000 0.000 0.295 131 R C -1.662 174.529 176.300 -0.181 0.000 0.963 131 R CA -0.751 55.266 56.100 -0.139 0.000 0.883 131 R CB 1.154 31.350 30.300 -0.172 0.000 1.171 131 R HN 0.664 nan 8.270 nan 0.000 0.450 132 I N 3.090 123.507 120.570 -0.256 0.000 2.436 132 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 132 I C -0.992 174.961 176.117 -0.273 0.000 1.010 132 I CA -1.096 60.096 61.300 -0.180 0.000 1.098 132 I CB 1.508 39.451 38.000 -0.095 0.000 1.266 132 I HN 0.558 nan 8.210 nan 0.000 0.434 133 Y N 6.249 126.563 120.300 0.023 0.000 2.361 133 Y HA 0.668 5.217 4.550 -0.000 0.000 0.332 133 Y C 0.094 175.998 175.900 0.006 0.000 1.101 133 Y CA -0.562 57.543 58.100 0.008 0.000 1.137 133 Y CB 1.816 40.277 38.460 0.002 0.000 1.207 133 Y HN 0.448 nan 8.280 nan 0.000 0.463 134 M N 1.648 121.322 119.600 0.124 0.000 2.322 134 M HA 0.506 4.986 4.480 -0.000 0.000 0.285 134 M C -0.377 175.932 176.300 0.015 0.000 1.119 134 M CA -0.586 54.751 55.300 0.062 0.000 0.953 134 M CB 1.513 34.130 32.600 0.028 0.000 1.701 134 M HN 0.790 nan 8.290 nan 0.000 0.479 135 G N 2.577 111.380 108.800 0.004 0.000 2.138 135 G HA2 0.224 4.183 3.960 -0.000 0.000 0.244 135 G HA3 0.224 4.183 3.960 -0.000 0.000 0.244 135 G C 0.877 175.733 174.900 -0.073 0.000 1.166 135 G CA 0.440 45.517 45.100 -0.037 0.000 0.902 135 G HN 1.138 nan 8.290 nan 0.000 0.460 136 A N 2.949 125.669 122.820 -0.167 0.000 1.958 136 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 136 A C 2.359 179.919 177.584 -0.040 0.000 1.178 136 A CA 2.043 53.980 52.037 -0.167 0.000 0.642 136 A CB -0.267 18.579 19.000 -0.257 0.000 0.816 136 A HN 0.719 nan 8.150 nan 0.000 0.453 137 K N -0.941 119.449 120.400 -0.017 0.000 2.148 137 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 137 K C 1.160 177.766 176.600 0.010 0.000 1.050 137 K CA 1.229 57.522 56.287 0.010 0.000 0.942 137 K CB -0.119 32.391 32.500 0.016 0.000 0.724 137 K HN 0.447 nan 8.250 nan 0.000 0.446 138 D N 0.279 120.680 120.400 0.002 0.000 2.213 138 D HA -0.059 4.580 4.640 -0.000 0.000 0.205 138 D C 1.966 178.275 176.300 0.014 0.000 0.961 138 D CA 0.590 54.597 54.000 0.012 0.000 0.853 138 D CB 0.093 40.901 40.800 0.013 0.000 0.967 138 D HN -0.121 nan 8.370 nan 0.000 0.496 139 V N 1.433 121.349 119.914 0.003 0.000 2.282 139 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 139 V C 2.502 178.607 176.094 0.020 0.000 1.057 139 V CA 1.908 64.214 62.300 0.010 0.000 1.032 139 V CB -0.434 31.386 31.823 -0.004 0.000 0.645 139 V HN 0.126 nan 8.190 nan 0.000 0.447 140 E N 1.228 121.439 120.200 0.018 0.000 2.085 140 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 140 E C 2.111 178.725 176.600 0.023 0.000 0.994 140 E CA 1.676 58.089 56.400 0.022 0.000 0.801 140 E CB -0.195 29.520 29.700 0.025 0.000 0.743 140 E HN 0.754 nan 8.360 nan 0.000 0.453 141 R N -0.690 119.825 120.500 0.026 0.000 2.427 141 R HA 0.201 4.541 4.340 -0.000 0.000 0.262 141 R C 0.250 176.575 176.300 0.042 0.000 0.943 141 R CA -0.028 56.091 56.100 0.032 0.000 1.081 141 R CB 0.371 30.693 30.300 0.035 0.000 1.166 141 R HN 0.014 nan 8.270 nan 0.000 0.534 142 Q N 0.881 120.706 119.800 0.041 0.000 2.217 142 Q HA 0.198 4.538 4.340 -0.000 0.000 0.340 142 Q C 0.355 176.390 176.000 0.058 0.000 0.893 142 Q CA -0.064 55.770 55.803 0.052 0.000 1.142 142 Q CB 1.657 30.422 28.738 0.044 0.000 1.288 142 Q HN 0.291 nan 8.270 nan 0.000 0.426 143 S N 0.653 116.385 115.700 0.052 0.000 2.392 143 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 143 S C -0.882 173.778 174.600 0.101 0.000 1.041 143 S CA 1.246 59.482 58.200 0.060 0.000 1.026 143 S CB -1.172 62.042 63.200 0.023 0.000 0.845 143 S HN 0.321 nan 8.310 nan 0.000 0.465 144 P HA 0.008 nan 4.420 nan 0.000 0.214 144 P C 1.162 178.550 177.300 0.147 0.000 1.162 144 P CA 0.931 64.122 63.100 0.152 0.000 0.879 144 P CB -0.141 31.643 31.700 0.140 0.000 0.786 145 N N -0.572 118.186 118.700 0.096 0.000 2.061 145 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 145 N C 1.767 177.315 175.510 0.063 0.000 1.030 145 N CA 1.076 54.163 53.050 0.063 0.000 0.856 145 N CB -1.343 37.168 38.487 0.040 0.000 1.023 145 N HN -0.044 nan 8.380 nan 0.000 0.424 146 V N 0.744 120.707 119.914 0.081 0.000 2.343 146 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 146 V C 2.003 178.172 176.094 0.125 0.000 1.051 146 V CA 1.370 63.717 62.300 0.078 0.000 1.036 146 V CB -0.631 31.238 31.823 0.077 0.000 0.654 146 V HN 0.193 nan 8.190 nan 0.000 0.451 147 F N 1.204 121.156 119.950 0.004 0.000 2.234 147 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 147 F C 2.452 178.253 175.800 0.002 0.000 1.087 147 F CA 1.397 59.399 58.000 0.004 0.000 1.340 147 F CB -0.338 38.667 39.000 0.010 0.000 1.031 147 F HN 0.008 nan 8.300 nan 0.000 0.500 148 R N -0.311 120.139 120.500 -0.083 0.000 2.073 148 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 148 R C 2.316 178.520 176.300 -0.161 0.000 1.134 148 R CA 2.033 58.030 56.100 -0.172 0.000 0.952 148 R CB -0.537 29.726 30.300 -0.062 0.000 0.850 148 R HN 0.330 nan 8.270 nan 0.000 0.433 149 M N 0.065 119.612 119.600 -0.089 0.000 2.082 149 M HA -0.232 4.247 4.480 -0.000 0.000 0.258 149 M C 2.284 178.520 176.300 -0.108 0.000 1.069 149 M CA 1.869 57.118 55.300 -0.085 0.000 1.102 149 M CB -0.316 32.251 32.600 -0.055 0.000 1.336 149 M HN 0.095 nan 8.290 nan 0.000 0.404 150 R N 0.086 120.516 120.500 -0.116 0.000 2.115 150 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 150 R C 2.078 178.265 176.300 -0.189 0.000 1.100 150 R CA 0.942 56.973 56.100 -0.114 0.000 0.980 150 R CB -0.392 29.882 30.300 -0.044 0.000 0.875 150 R HN 0.352 nan 8.270 nan 0.000 0.445 151 L N 0.248 121.257 121.223 -0.358 0.000 2.187 151 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 151 L C 2.053 178.820 176.870 -0.172 0.000 1.100 151 L CA 1.182 55.824 54.840 -0.330 0.000 0.765 151 L CB -0.151 41.632 42.059 -0.461 0.000 0.904 151 L HN 0.239 nan 8.230 nan 0.000 0.437 152 M N -1.083 118.432 119.600 -0.143 0.000 2.628 152 M HA 0.122 4.602 4.480 -0.000 0.000 0.232 152 M C 1.327 177.590 176.300 -0.062 0.000 1.128 152 M CA 0.784 56.036 55.300 -0.080 0.000 1.040 152 M CB 0.163 32.727 32.600 -0.061 0.000 1.608 152 M HN 0.409 nan 8.290 nan 0.000 0.507 153 G N 0.569 109.328 108.800 -0.068 0.000 2.175 153 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 153 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 153 G C 0.111 174.984 174.900 -0.044 0.000 0.982 153 G CA 0.021 45.093 45.100 -0.047 0.000 0.641 153 G HN 0.657 nan 8.290 nan 0.000 0.527 154 A N 0.003 122.791 122.820 -0.054 0.000 2.316 154 A HA 0.692 5.012 4.320 -0.000 0.000 0.284 154 A C 0.349 177.899 177.584 -0.057 0.000 1.115 154 A CA 0.185 52.189 52.037 -0.055 0.000 0.812 154 A CB 0.701 19.662 19.000 -0.065 0.000 1.064 154 A HN 0.516 nan 8.150 nan 0.000 0.489 155 E N 1.872 122.032 120.200 -0.066 0.000 2.194 155 E HA 0.421 4.771 4.350 -0.000 0.000 0.284 155 E C -1.283 175.250 176.600 -0.111 0.000 1.035 155 E CA -0.319 56.035 56.400 -0.075 0.000 0.836 155 E CB 0.806 30.462 29.700 -0.073 0.000 1.070 155 E HN 0.360 nan 8.360 nan 0.000 0.401 156 V N 7.044 126.907 119.914 -0.086 0.000 2.370 156 V HA 0.297 4.417 4.120 -0.000 0.000 0.279 156 V C 0.138 176.169 176.094 -0.105 0.000 1.029 156 V CA -0.440 61.803 62.300 -0.096 0.000 0.870 156 V CB 1.059 32.858 31.823 -0.041 0.000 0.984 156 V HN 0.622 nan 8.190 nan 0.000 0.451 157 I N 8.062 128.523 120.570 -0.181 0.000 2.354 157 I HA 0.380 4.549 4.170 -0.000 0.000 0.286 157 I C -2.413 173.699 176.117 -0.008 0.000 1.007 157 I CA -1.961 59.268 61.300 -0.119 0.000 1.167 157 I CB 2.141 39.960 38.000 -0.301 0.000 1.320 157 I HN 0.424 nan 8.210 nan 0.000 0.458 158 P HA 0.203 nan 4.420 nan 0.000 0.275 158 P C -0.881 176.339 177.300 -0.132 0.000 1.228 158 P CA -0.289 62.751 63.100 -0.101 0.000 0.786 158 P CB 1.077 32.657 31.700 -0.199 0.000 0.927 159 V N 3.677 123.475 119.914 -0.192 0.000 2.407 159 V HA 0.205 4.325 4.120 -0.000 0.000 0.291 159 V C 0.798 176.757 176.094 -0.225 0.000 1.018 159 V CA -0.280 61.959 62.300 -0.101 0.000 0.842 159 V CB 0.967 32.798 31.823 0.013 0.000 0.996 159 V HN 0.668 nan 8.190 nan 0.000 0.426 160 H N 0.932 120.028 119.070 0.043 0.000 2.648 160 H HA 0.158 4.714 4.556 -0.000 0.000 0.265 160 H C 1.116 176.455 175.328 0.018 0.000 0.961 160 H CA 0.193 56.258 56.048 0.029 0.000 1.185 160 H CB 0.756 30.534 29.762 0.028 0.000 1.449 160 H HN 0.628 nan 8.280 nan 0.000 0.523 161 S N 0.290 116.058 115.700 0.112 0.000 2.584 161 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 161 S C 1.395 176.014 174.600 0.032 0.000 1.346 161 S CA 0.001 58.238 58.200 0.061 0.000 1.018 161 S CB 1.350 64.574 63.200 0.039 0.000 0.899 161 S HN 0.628 nan 8.310 nan 0.000 0.542 162 G N 1.879 110.689 108.800 0.017 0.000 2.634 162 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.309 162 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.309 162 G C 1.026 175.925 174.900 -0.002 0.000 1.265 162 G CA 0.994 46.092 45.100 -0.003 0.000 0.998 162 G HN 1.811 nan 8.290 nan 0.000 0.551 163 S N 0.418 116.107 115.700 -0.017 0.000 2.607 163 S HA 0.403 4.873 4.470 -0.000 0.000 0.224 163 S C 1.851 176.449 174.600 -0.003 0.000 0.969 163 S CA 1.485 59.676 58.200 -0.014 0.000 0.927 163 S CB -0.181 63.000 63.200 -0.031 0.000 0.772 163 S HN 2.628 nan 8.310 nan 0.000 0.533 164 A N 0.401 123.220 122.820 -0.001 0.000 2.872 164 A HA -0.146 4.174 4.320 -0.000 0.000 0.273 164 A C 0.824 178.399 177.584 -0.016 0.000 1.442 164 A CA 1.159 53.190 52.037 -0.010 0.000 0.801 164 A CB -2.691 16.315 19.000 0.010 0.000 1.031 164 A HN 1.239 nan 8.150 nan 0.000 0.582 165 T N -4.999 109.546 114.554 -0.015 0.000 2.633 165 T HA 0.642 4.991 4.350 -0.000 0.000 0.262 165 T C 1.059 175.752 174.700 -0.010 0.000 0.920 165 T CA -0.053 62.040 62.100 -0.011 0.000 1.062 165 T CB 0.113 68.973 68.868 -0.013 0.000 1.390 165 T HN 1.137 nan 8.240 nan 0.000 0.549 166 L N 1.492 122.712 121.223 -0.005 0.000 2.081 166 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 166 L C 2.562 179.418 176.870 -0.024 0.000 1.080 166 L CA 2.294 57.137 54.840 0.005 0.000 0.754 166 L CB -1.097 40.983 42.059 0.035 0.000 0.893 166 L HN 0.861 nan 8.230 nan 0.000 0.433 167 K N -1.742 118.630 120.400 -0.046 0.000 2.155 167 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 167 K C 1.489 178.081 176.600 -0.013 0.000 1.052 167 K CA 1.471 57.730 56.287 -0.047 0.000 0.948 167 K CB -0.600 31.870 32.500 -0.049 0.000 0.728 167 K HN 0.371 nan 8.250 nan 0.000 0.448 168 D N 1.821 122.210 120.400 -0.018 0.000 2.123 168 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 168 D C 2.135 178.420 176.300 -0.025 0.000 0.976 168 D CA 1.368 55.362 54.000 -0.011 0.000 0.831 168 D CB -0.105 40.687 40.800 -0.013 0.000 0.974 168 D HN 0.391 nan 8.370 nan 0.000 0.469 169 A N 1.201 124.014 122.820 -0.012 0.000 1.908 169 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 169 A C 2.600 180.165 177.584 -0.032 0.000 1.181 169 A CA 1.318 53.361 52.037 0.010 0.000 0.627 169 A CB -1.091 17.951 19.000 0.071 0.000 0.818 169 A HN 0.323 nan 8.150 nan 0.000 0.445 170 C N -0.158 119.110 119.300 -0.053 0.000 2.393 170 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 170 C C 2.724 177.691 174.990 -0.038 0.000 1.215 170 C CA 1.357 60.313 59.018 -0.104 0.000 1.743 170 C CB -1.520 25.916 27.740 -0.507 0.000 2.044 170 C HN 0.685 nan 8.230 nan 0.000 0.464 171 N N 0.723 119.411 118.700 -0.021 0.000 2.120 171 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 171 N C 1.643 177.092 175.510 -0.101 0.000 1.024 171 N CA 1.354 54.413 53.050 0.015 0.000 0.852 171 N CB -0.700 37.818 38.487 0.053 0.000 1.003 171 N HN 0.545 nan 8.380 nan 0.000 0.424 172 E N 1.043 121.126 120.200 -0.195 0.000 2.110 172 E HA -0.013 4.336 4.350 -0.000 0.000 0.193 172 E C 1.747 177.971 176.600 -0.628 0.000 0.988 172 E CA 1.178 57.337 56.400 -0.401 0.000 0.804 172 E CB -0.359 29.012 29.700 -0.547 0.000 0.745 172 E HN 0.342 nan 8.360 nan 0.000 0.458 173 A N 0.166 122.646 122.820 -0.567 0.000 1.898 173 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 173 A C 2.316 179.580 177.584 -0.533 0.000 1.181 173 A CA 1.280 52.968 52.037 -0.581 0.000 0.620 173 A CB -0.670 18.038 19.000 -0.487 0.000 0.819 173 A HN 0.321 nan 8.150 nan 0.000 0.442 174 L N -1.146 119.858 121.223 -0.365 0.000 2.056 174 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 174 L C 2.861 179.713 176.870 -0.030 0.000 1.078 174 L CA 1.341 56.105 54.840 -0.126 0.000 0.749 174 L CB -0.457 41.625 42.059 0.039 0.000 0.901 174 L HN 0.356 nan 8.230 nan 0.000 0.433 175 R N -0.195 120.256 120.500 -0.082 0.000 2.103 175 R HA -0.226 4.113 4.340 -0.000 0.000 0.242 175 R C 2.081 178.380 176.300 -0.001 0.000 1.142 175 R CA 1.872 57.949 56.100 -0.039 0.000 0.960 175 R CB -0.455 29.802 30.300 -0.073 0.000 0.858 175 R HN 0.371 nan 8.270 nan 0.000 0.439 176 D N -0.176 120.198 120.400 -0.043 0.000 2.097 176 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 176 D C 1.640 178.057 176.300 0.195 0.000 0.984 176 D CA 0.912 54.950 54.000 0.064 0.000 0.826 176 D CB -0.192 40.649 40.800 0.069 0.000 0.973 176 D HN 0.202 nan 8.370 nan 0.000 0.460 177 W N 1.691 122.960 121.300 -0.051 0.000 2.350 177 W HA -0.098 4.562 4.660 0.000 0.000 0.289 177 W C 2.558 179.167 176.519 0.149 0.000 1.215 177 W CA 1.619 58.993 57.345 0.048 0.000 1.236 177 W CB -0.629 28.818 29.460 -0.022 0.000 1.130 177 W HN -0.082 nan 8.180 nan 0.000 0.541 178 S N -0.595 115.200 115.700 0.159 0.000 2.399 178 S HA -0.118 4.351 4.470 -0.000 0.000 0.231 178 S C 1.931 176.619 174.600 0.147 0.000 1.022 178 S CA 1.469 59.697 58.200 0.046 0.000 0.983 178 S CB -0.846 62.372 63.200 0.030 0.000 0.803 178 S HN 0.431 nan 8.310 nan 0.000 0.480 179 G N 0.397 109.270 108.800 0.122 0.000 2.838 179 G HA2 0.070 4.030 3.960 -0.000 0.000 0.210 179 G HA3 0.070 4.030 3.960 -0.000 0.000 0.210 179 G C 1.095 176.018 174.900 0.037 0.000 1.153 179 G CA 0.604 45.752 45.100 0.080 0.000 0.778 179 G HN 0.609 nan 8.290 nan 0.000 0.539 180 S N -0.311 115.448 115.700 0.098 0.000 2.701 180 S HA 0.081 4.551 4.470 -0.000 0.000 0.242 180 S C 1.743 176.380 174.600 0.062 0.000 1.025 180 S CA -0.009 58.225 58.200 0.058 0.000 1.016 180 S CB -0.583 62.706 63.200 0.148 0.000 0.977 180 S HN 0.520 nan 8.310 nan 0.000 0.546 181 Y N 1.681 121.962 120.300 -0.033 0.000 2.538 181 Y HA 0.004 4.554 4.550 -0.000 0.000 0.287 181 Y C 1.804 177.737 175.900 0.056 0.000 1.157 181 Y CA 1.205 59.264 58.100 -0.068 0.000 1.338 181 Y CB -0.580 37.458 38.460 -0.704 0.000 0.970 181 Y HN 0.459 nan 8.280 nan 0.000 0.564 182 E N 0.976 120.919 120.200 -0.428 0.000 2.152 182 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 182 E C 1.192 177.775 176.600 -0.028 0.000 0.983 182 E CA 1.704 57.941 56.400 -0.271 0.000 0.818 182 E CB 0.022 29.493 29.700 -0.381 0.000 0.758 182 E HN 0.666 nan 8.360 nan 0.000 0.467 183 T N -2.890 111.680 114.554 0.026 0.000 3.058 183 T HA 0.570 4.919 4.350 -0.000 0.000 0.278 183 T C -0.016 174.779 174.700 0.158 0.000 0.974 183 T CA -0.103 62.044 62.100 0.078 0.000 0.893 183 T CB 1.134 70.028 68.868 0.043 0.000 1.138 183 T HN 0.168 nan 8.240 nan 0.000 0.529 184 A N 1.201 124.173 122.820 0.254 0.000 2.386 184 A HA 0.738 5.058 4.320 -0.000 0.000 0.311 184 A C -1.285 176.619 177.584 0.533 0.000 1.068 184 A CA -0.746 51.490 52.037 0.332 0.000 0.743 184 A CB 1.172 20.361 19.000 0.315 0.000 1.258 184 A HN 0.533 nan 8.150 nan 0.000 0.429 185 H N 0.729 119.979 119.070 0.299 0.000 2.492 185 H HA 0.548 5.104 4.556 -0.000 0.000 0.345 185 H C -1.667 173.660 175.328 -0.001 0.000 1.136 185 H CA -0.574 55.624 56.048 0.249 0.000 1.202 185 H CB 1.013 30.884 29.762 0.181 0.000 1.524 185 H HN 0.582 nan 8.280 nan 0.000 0.506 186 Y N 5.980 125.459 120.300 -1.368 0.000 2.425 186 Y HA 0.234 4.784 4.550 -0.000 0.000 0.347 186 Y C -0.742 174.543 175.900 -1.026 0.000 0.976 186 Y CA -1.298 56.066 58.100 -1.227 0.000 1.190 186 Y CB 0.348 37.743 38.460 -1.776 0.000 1.136 186 Y HN 0.745 nan 8.280 nan 0.000 0.517 187 M N 9.047 128.332 119.600 -0.525 0.000 2.365 187 M HA 0.303 4.783 4.480 -0.000 0.000 0.350 187 M C -1.532 174.490 176.300 -0.462 0.000 1.274 187 M CA -0.429 54.692 55.300 -0.299 0.000 1.252 187 M CB -0.038 32.596 32.600 0.057 0.000 1.297 187 M HN 0.758 nan 8.290 nan 0.000 0.438 188 L N 3.289 123.946 121.223 -0.944 0.000 2.417 188 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 188 L C 1.131 177.636 176.870 -0.608 0.000 1.158 188 L CA 0.159 54.396 54.840 -1.005 0.000 0.819 188 L CB 1.206 42.387 42.059 -1.462 0.000 1.112 188 L HN 0.845 nan 8.230 nan 0.000 0.458 189 G N 1.273 109.612 108.800 -0.768 0.000 3.126 189 G HA2 0.113 4.072 3.960 -0.000 0.000 0.224 189 G HA3 0.113 4.072 3.960 -0.000 0.000 0.224 189 G C 0.242 174.777 174.900 -0.608 0.000 1.142 189 G CA 0.331 44.672 45.100 -1.265 0.000 0.759 189 G HN 0.560 nan 8.290 nan 0.000 0.550 190 T N -1.382 112.905 114.554 -0.446 0.000 2.778 190 T HA 0.540 4.890 4.350 -0.000 0.000 0.293 190 T C -0.593 173.963 174.700 -0.240 0.000 1.144 190 T CA 0.221 62.129 62.100 -0.319 0.000 1.010 190 T CB 1.359 69.971 68.868 -0.427 0.000 1.325 190 T HN 0.210 nan 8.240 nan 0.000 0.515 191 A N 1.241 123.965 122.820 -0.159 0.000 3.074 191 A HA 0.707 5.027 4.320 -0.000 0.000 0.251 191 A C 0.510 178.034 177.584 -0.101 0.000 1.695 191 A CA 0.358 52.332 52.037 -0.106 0.000 1.343 191 A CB -1.555 17.405 19.000 -0.066 0.000 1.078 191 A HN 1.123 nan 8.150 nan 0.000 0.644 192 A N -0.658 122.080 122.820 -0.136 0.000 2.535 192 A HA 0.974 5.294 4.320 -0.000 0.000 0.296 192 A C 0.482 177.994 177.584 -0.119 0.000 1.248 192 A CA -0.087 51.917 52.037 -0.055 0.000 0.686 192 A CB 0.175 19.144 19.000 -0.050 0.000 1.315 192 A HN 2.326 nan 8.150 nan 0.000 0.460 193 G N -1.399 107.309 108.800 -0.154 0.000 2.728 193 G HA2 0.077 4.037 3.960 -0.000 0.000 0.294 193 G HA3 0.077 4.037 3.960 -0.000 0.000 0.294 193 G C -3.078 171.683 174.900 -0.231 0.000 1.342 193 G CA -0.238 44.479 45.100 -0.639 0.000 0.866 193 G HN 0.982 nan 8.290 nan 0.000 0.534 194 P HA 0.275 nan 4.420 nan 0.000 0.275 194 P C -0.158 177.177 177.300 0.059 0.000 1.228 194 P CA -0.082 63.011 63.100 -0.011 0.000 0.786 194 P CB 0.776 32.484 31.700 0.015 0.000 0.927 195 H N 4.736 123.761 119.070 -0.075 0.000 2.972 195 H HA 0.031 4.587 4.556 -0.000 0.000 0.343 195 H C -1.391 173.857 175.328 -0.134 0.000 1.054 195 H CA -0.562 55.416 56.048 -0.118 0.000 1.412 195 H CB 0.344 29.996 29.762 -0.183 0.000 1.385 195 H HN 0.267 nan 8.280 nan 0.000 0.600 196 P HA -0.041 nan 4.420 nan 0.000 0.261 196 P C 0.335 177.252 177.300 -0.638 0.000 1.352 196 P CA 0.354 62.779 63.100 -1.124 0.000 0.891 196 P CB 0.064 31.106 31.700 -1.098 0.000 1.383 197 Y N 1.418 121.508 120.300 -0.350 0.000 2.224 197 Y HA -0.080 4.470 4.550 -0.000 0.000 0.289 197 Y C -0.247 175.496 175.900 -0.261 0.000 1.146 197 Y CA 1.764 59.670 58.100 -0.324 0.000 1.182 197 Y CB -2.277 35.999 38.460 -0.307 0.000 0.983 197 Y HN 0.183 nan 8.280 nan 0.000 0.524 198 P HA -0.117 nan 4.420 nan 0.000 0.217 198 P C 1.554 178.846 177.300 -0.015 0.000 1.150 198 P CA 2.232 65.338 63.100 0.010 0.000 0.832 198 P CB 0.012 31.804 31.700 0.152 0.000 0.787 199 T N -0.782 113.755 114.554 -0.028 0.000 2.770 199 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 199 T C 1.748 176.199 174.700 -0.416 0.000 1.039 199 T CA 0.988 63.028 62.100 -0.099 0.000 1.142 199 T CB -0.825 67.997 68.868 -0.077 0.000 0.868 199 T HN 0.042 nan 8.240 nan 0.000 0.435 200 I N 0.881 120.986 120.570 -0.774 0.000 2.179 200 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 200 I C 2.455 178.180 176.117 -0.653 0.000 1.088 200 I CA 1.012 61.604 61.300 -1.181 0.000 1.357 200 I CB -0.441 36.854 38.000 -1.174 0.000 1.051 200 I HN 0.080 nan 8.210 nan 0.000 0.409 201 V N 0.845 120.582 119.914 -0.296 0.000 2.407 201 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 201 V C 2.623 178.717 176.094 0.001 0.000 1.055 201 V CA 1.818 64.078 62.300 -0.068 0.000 1.049 201 V CB -0.815 30.982 31.823 -0.044 0.000 0.662 201 V HN 0.420 nan 8.190 nan 0.000 0.455 202 R N 0.158 120.628 120.500 -0.049 0.000 2.070 202 R HA -0.169 4.171 4.340 -0.000 0.000 0.233 202 R C 2.284 178.639 176.300 0.092 0.000 1.137 202 R CA 1.712 57.825 56.100 0.022 0.000 0.945 202 R CB -0.202 30.103 30.300 0.009 0.000 0.845 202 R HN 0.445 nan 8.270 nan 0.000 0.430 203 E N 0.015 120.237 120.200 0.037 0.000 2.204 203 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 203 E C 1.542 178.399 176.600 0.429 0.000 0.990 203 E CA 0.861 57.371 56.400 0.184 0.000 0.821 203 E CB -0.086 29.754 29.700 0.234 0.000 0.750 203 E HN 0.358 nan 8.360 nan 0.000 0.477 204 F N 0.403 120.518 119.950 0.275 0.000 2.797 204 F HA 0.094 4.620 4.527 -0.000 0.000 0.302 204 F C 1.867 177.846 175.800 0.298 0.000 1.130 204 F CA 0.310 58.540 58.000 0.383 0.000 1.387 204 F CB 0.127 39.322 39.000 0.325 0.000 1.107 204 F HN -0.071 nan 8.300 nan 0.000 0.577 205 Q N -0.241 119.774 119.800 0.358 0.000 2.217 205 Q HA 0.096 4.436 4.340 -0.000 0.000 0.217 205 Q C 1.989 178.094 176.000 0.175 0.000 0.844 205 Q CA 0.035 55.986 55.803 0.247 0.000 0.957 205 Q CB 0.291 29.146 28.738 0.194 0.000 1.127 205 Q HN 0.505 nan 8.270 nan 0.000 0.503 206 R N 0.651 121.262 120.500 0.185 0.000 2.280 206 R HA -0.012 4.328 4.340 -0.000 0.000 0.207 206 R C 1.980 178.332 176.300 0.087 0.000 1.043 206 R CA 0.862 57.038 56.100 0.128 0.000 1.006 206 R CB -0.484 29.891 30.300 0.125 0.000 0.885 206 R HN 0.073 nan 8.270 nan 0.000 0.467 207 M N 0.338 119.989 119.600 0.084 0.000 2.446 207 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 207 M C 1.595 177.918 176.300 0.038 0.000 1.066 207 M CA 1.518 56.836 55.300 0.030 0.000 1.087 207 M CB -0.688 31.901 32.600 -0.018 0.000 1.406 207 M HN 0.228 nan 8.290 nan 0.000 0.459 208 I N 1.600 122.212 120.570 0.070 0.000 2.127 208 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 208 I C 2.822 178.995 176.117 0.093 0.000 1.075 208 I CA 1.736 63.083 61.300 0.079 0.000 1.334 208 I CB -1.163 36.889 38.000 0.086 0.000 1.040 208 I HN 0.446 nan 8.210 nan 0.000 0.405 209 G N -0.136 108.725 108.800 0.102 0.000 2.421 209 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 209 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 209 G C 1.511 176.362 174.900 -0.082 0.000 1.143 209 G CA 0.358 45.530 45.100 0.120 0.000 0.784 209 G HN 0.401 nan 8.290 nan 0.000 0.541 210 E N 0.430 120.585 120.200 -0.075 0.000 2.051 210 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 210 E C 2.400 178.962 176.600 -0.063 0.000 0.991 210 E CA 1.060 57.395 56.400 -0.109 0.000 0.799 210 E CB -0.073 29.593 29.700 -0.056 0.000 0.748 210 E HN 0.536 nan 8.360 nan 0.000 0.449 211 E N 0.102 120.292 120.200 -0.016 0.000 2.051 211 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 211 E C 2.185 178.800 176.600 0.025 0.000 0.991 211 E CA 1.457 57.858 56.400 0.002 0.000 0.799 211 E CB -0.064 29.643 29.700 0.013 0.000 0.748 211 E HN 0.143 nan 8.360 nan 0.000 0.449 212 T N 1.206 115.805 114.554 0.074 0.000 2.720 212 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 212 T C 1.800 176.594 174.700 0.155 0.000 1.037 212 T CA 1.560 63.740 62.100 0.134 0.000 1.144 212 T CB -0.148 68.879 68.868 0.265 0.000 0.864 212 T HN 0.133 nan 8.240 nan 0.000 0.444 213 K N 0.958 121.433 120.400 0.125 0.000 2.032 213 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 213 K C 2.531 179.149 176.600 0.031 0.000 1.048 213 K CA 1.380 57.721 56.287 0.089 0.000 0.927 213 K CB -0.375 31.984 32.500 -0.235 0.000 0.712 213 K HN 0.273 nan 8.250 nan 0.000 0.441 214 A N 1.041 123.855 122.820 -0.010 0.000 1.883 214 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 214 A C 2.051 179.628 177.584 -0.011 0.000 1.186 214 A CA 1.806 53.834 52.037 -0.014 0.000 0.624 214 A CB -0.611 18.378 19.000 -0.018 0.000 0.822 214 A HN 0.528 nan 8.150 nan 0.000 0.444 215 Q N -1.586 118.207 119.800 -0.011 0.000 2.187 215 Q HA -0.001 4.339 4.340 -0.000 0.000 0.199 215 Q C 1.933 177.882 176.000 -0.086 0.000 0.957 215 Q CA 1.101 56.886 55.803 -0.030 0.000 0.857 215 Q CB -0.140 28.586 28.738 -0.020 0.000 0.929 215 Q HN 0.670 nan 8.270 nan 0.000 0.453 216 I N 0.137 120.649 120.570 -0.098 0.000 2.617 216 I HA -0.166 4.004 4.170 -0.000 0.000 0.256 216 I C 1.613 177.671 176.117 -0.099 0.000 1.167 216 I CA 0.976 62.161 61.300 -0.192 0.000 1.469 216 I CB 0.149 38.053 38.000 -0.161 0.000 1.098 216 I HN 0.143 nan 8.210 nan 0.000 0.436 217 L N -0.029 121.172 121.223 -0.036 0.000 2.109 217 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 217 L C 2.123 178.981 176.870 -0.021 0.000 1.086 217 L CA 1.676 56.506 54.840 -0.016 0.000 0.760 217 L CB -0.622 41.437 42.059 0.000 0.000 0.910 217 L HN 0.285 nan 8.230 nan 0.000 0.437 218 D N 0.177 120.563 120.400 -0.024 0.000 2.117 218 D HA -0.200 4.439 4.640 -0.000 0.000 0.197 218 D C 2.045 178.338 176.300 -0.012 0.000 0.987 218 D CA 1.503 55.495 54.000 -0.013 0.000 0.829 218 D CB 0.218 41.013 40.800 -0.010 0.000 0.961 218 D HN 0.119 nan 8.370 nan 0.000 0.460 219 K N -0.899 119.481 120.400 -0.034 0.000 2.323 219 K HA 0.124 4.443 4.320 -0.000 0.000 0.197 219 K C 1.251 177.858 176.600 0.013 0.000 1.043 219 K CA 0.484 56.770 56.287 -0.000 0.000 0.997 219 K CB 0.558 33.057 32.500 -0.001 0.000 0.807 219 K HN 0.052 nan 8.250 nan 0.000 0.497 220 E N -0.730 119.454 120.200 -0.027 0.000 2.572 220 E HA 0.089 4.439 4.350 -0.000 0.000 0.220 220 E C 0.647 177.247 176.600 0.001 0.000 0.945 220 E CA 0.382 56.783 56.400 0.002 0.000 1.070 220 E CB 1.469 31.157 29.700 -0.019 0.000 1.090 220 E HN 0.337 nan 8.360 nan 0.000 0.506 221 G N 3.122 111.917 108.800 -0.007 0.000 2.179 221 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 221 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 221 G C 0.302 175.203 174.900 0.003 0.000 1.010 221 G CA 1.248 46.349 45.100 0.000 0.000 0.736 221 G HN 0.361 nan 8.290 nan 0.000 0.513 222 R N -2.193 118.306 120.500 -0.001 0.000 2.741 222 R HA 0.734 5.074 4.340 -0.000 0.000 0.274 222 R C -0.661 175.645 176.300 0.010 0.000 1.029 222 R CA -1.320 54.785 56.100 0.008 0.000 0.880 222 R CB 0.688 30.992 30.300 0.006 0.000 1.264 222 R HN 0.138 nan 8.270 nan 0.000 0.465 223 L N 0.526 121.764 121.223 0.026 0.000 2.439 223 L HA 0.525 4.865 4.340 -0.000 0.000 0.259 223 L C -2.003 174.850 176.870 -0.029 0.000 1.129 223 L CA -2.322 52.542 54.840 0.040 0.000 0.803 223 L CB 0.971 43.078 42.059 0.079 0.000 1.161 223 L HN 0.430 nan 8.230 nan 0.000 0.462 224 P HA 0.037 nan 4.420 nan 0.000 0.272 224 P C -0.331 176.898 177.300 -0.118 0.000 1.230 224 P CA -0.227 62.798 63.100 -0.126 0.000 0.788 224 P CB 0.569 32.120 31.700 -0.248 0.000 0.949 225 D N 0.039 120.389 120.400 -0.082 0.000 2.183 225 D HA 0.059 4.698 4.640 -0.000 0.000 0.203 225 D C 0.529 176.762 176.300 -0.112 0.000 0.969 225 D CA 1.299 55.252 54.000 -0.078 0.000 0.842 225 D CB 0.242 41.013 40.800 -0.048 0.000 0.957 225 D HN 0.401 nan 8.370 nan 0.000 0.484 226 A N 0.020 122.763 122.820 -0.129 0.000 2.589 226 A HA 0.507 4.826 4.320 -0.000 0.000 0.296 226 A C -0.981 176.506 177.584 -0.161 0.000 1.062 226 A CA -0.762 51.183 52.037 -0.154 0.000 0.686 226 A CB 1.534 20.481 19.000 -0.089 0.000 1.282 226 A HN -0.054 nan 8.150 nan 0.000 0.404 227 V N -0.641 119.157 119.914 -0.192 0.000 2.628 227 V HA 0.909 5.029 4.120 -0.000 0.000 0.306 227 V C -0.542 175.586 176.094 0.056 0.000 1.045 227 V CA -0.718 61.522 62.300 -0.100 0.000 0.905 227 V CB 1.270 33.006 31.823 -0.146 0.000 0.997 227 V HN 0.717 nan 8.190 nan 0.000 0.436 228 I N 3.232 123.867 120.570 0.108 0.000 2.499 228 I HA 0.882 5.052 4.170 -0.000 0.000 0.288 228 I C 0.011 176.201 176.117 0.121 0.000 1.048 228 I CA -0.625 60.756 61.300 0.135 0.000 1.062 228 I CB 1.986 40.054 38.000 0.112 0.000 1.238 228 I HN 1.040 nan 8.210 nan 0.000 0.426 229 A N 4.140 127.022 122.820 0.103 0.000 2.572 229 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 229 A C -0.456 177.099 177.584 -0.048 0.000 1.072 229 A CA -0.698 51.330 52.037 -0.015 0.000 0.691 229 A CB 1.235 20.142 19.000 -0.155 0.000 1.291 229 A HN 0.940 nan 8.150 nan 0.000 0.404 230 C N 0.407 119.671 119.300 -0.059 0.000 2.656 230 C HA 0.743 5.202 4.460 -0.000 0.000 0.391 230 C C 0.099 175.007 174.990 -0.137 0.000 1.300 230 C CA -0.468 58.510 59.018 -0.066 0.000 2.302 230 C CB -0.299 27.419 27.740 -0.037 0.000 2.655 230 C HN 0.721 nan 8.230 nan 0.000 0.656 231 V N 3.880 123.717 119.914 -0.129 0.000 2.419 231 V HA 0.596 4.716 4.120 -0.000 0.000 0.287 231 V C 0.771 176.794 176.094 -0.118 0.000 1.017 231 V CA 0.660 62.855 62.300 -0.175 0.000 0.844 231 V CB 0.795 32.499 31.823 -0.198 0.000 1.011 231 V HN 1.284 nan 8.190 nan 0.000 0.429 232 G N 3.251 111.995 108.800 -0.093 0.000 2.764 232 G HA2 0.266 4.226 3.960 -0.000 0.000 0.218 232 G HA3 0.266 4.226 3.960 -0.000 0.000 0.218 232 G C 1.237 176.172 174.900 0.059 0.000 1.304 232 G CA 0.865 45.952 45.100 -0.022 0.000 0.847 232 G HN 0.813 nan 8.290 nan 0.000 0.610 233 G N -0.981 107.796 108.800 -0.037 0.000 2.719 233 G HA2 0.394 4.354 3.960 -0.000 0.000 0.211 233 G HA3 0.394 4.354 3.960 -0.000 0.000 0.211 233 G C 1.074 175.924 174.900 -0.084 0.000 1.140 233 G CA 0.904 45.920 45.100 -0.140 0.000 0.790 233 G HN 1.688 nan 8.290 nan 0.000 0.529 234 G N -0.115 108.627 108.800 -0.096 0.000 2.227 234 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.168 234 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.168 234 G C 1.471 176.406 174.900 0.058 0.000 1.006 234 G CA 0.971 46.044 45.100 -0.045 0.000 0.684 234 G HN 1.093 nan 8.290 nan 0.000 0.489 235 S N 1.390 117.082 115.700 -0.013 0.000 2.357 235 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 235 S C 2.199 176.785 174.600 -0.023 0.000 1.031 235 S CA 1.660 59.874 58.200 0.023 0.000 0.982 235 S CB -0.592 62.650 63.200 0.069 0.000 0.853 235 S HN 0.901 nan 8.310 nan 0.000 0.458 236 N N 3.010 121.592 118.700 -0.196 0.000 2.166 236 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 236 N C 1.930 177.261 175.510 -0.299 0.000 1.019 236 N CA 1.434 54.210 53.050 -0.456 0.000 0.856 236 N CB -0.612 37.237 38.487 -1.063 0.000 0.993 236 N HN 0.560 nan 8.380 nan 0.000 0.426 237 A N 1.156 123.777 122.820 -0.332 0.000 1.897 237 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 237 A C 2.225 179.420 177.584 -0.648 0.000 1.181 237 A CA 0.697 52.387 52.037 -0.579 0.000 0.620 237 A CB -0.582 18.006 19.000 -0.687 0.000 0.821 237 A HN 0.278 nan 8.150 nan 0.000 0.443 238 I N 0.227 120.675 120.570 -0.202 0.000 2.394 238 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 238 I C 2.265 178.369 176.117 -0.021 0.000 1.136 238 I CA 1.246 62.479 61.300 -0.112 0.000 1.425 238 I CB -0.448 37.475 38.000 -0.127 0.000 1.079 238 I HN 0.239 nan 8.210 nan 0.000 0.425 239 G N -0.060 108.727 108.800 -0.022 0.000 2.408 239 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 239 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 239 G C 1.604 176.556 174.900 0.086 0.000 1.150 239 G CA 0.974 46.108 45.100 0.055 0.000 0.776 239 G HN 0.389 nan 8.290 nan 0.000 0.542 240 M N -0.240 119.393 119.600 0.053 0.000 2.200 240 M HA 0.281 4.761 4.480 -0.000 0.000 0.265 240 M C 1.571 178.150 176.300 0.465 0.000 1.066 240 M CA 1.043 56.468 55.300 0.208 0.000 1.127 240 M CB -0.269 32.419 32.600 0.145 0.000 1.379 240 M HN 0.081 nan 8.290 nan 0.000 0.420 241 F N 0.073 120.139 119.950 0.193 0.000 2.615 241 F HA 0.366 4.893 4.527 -0.000 0.000 0.297 241 F C 2.354 178.276 175.800 0.204 0.000 1.124 241 F CA 0.202 58.342 58.000 0.233 0.000 1.451 241 F CB -1.846 37.247 39.000 0.155 0.000 1.103 241 F HN 0.256 nan 8.300 nan 0.000 0.569 242 A N 0.124 123.135 122.820 0.319 0.000 1.858 242 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 242 A C 1.937 179.590 177.584 0.114 0.000 1.190 242 A CA 2.109 54.263 52.037 0.194 0.000 0.617 242 A CB -0.984 18.095 19.000 0.131 0.000 0.827 242 A HN 0.241 nan 8.150 nan 0.000 0.443 243 D N -1.918 118.486 120.400 0.007 0.000 2.378 243 D HA -0.023 4.617 4.640 -0.000 0.000 0.222 243 D C 0.878 176.996 176.300 -0.302 0.000 0.980 243 D CA 0.658 54.551 54.000 -0.177 0.000 0.907 243 D CB -0.188 40.408 40.800 -0.339 0.000 0.899 243 D HN 0.432 nan 8.370 nan 0.000 0.527 244 F N -0.573 119.423 119.950 0.076 0.000 2.749 244 F HA 0.297 4.824 4.527 -0.000 0.000 0.300 244 F C 1.827 177.639 175.800 0.019 0.000 1.103 244 F CA -0.170 57.853 58.000 0.038 0.000 1.342 244 F CB -0.100 38.914 39.000 0.023 0.000 1.098 244 F HN -0.019 nan 8.300 nan 0.000 0.586 245 I N 0.421 121.097 120.570 0.177 0.000 2.286 245 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 245 I C 1.260 177.433 176.117 0.094 0.000 1.115 245 I CA 1.663 63.036 61.300 0.121 0.000 1.392 245 I CB -0.393 37.688 38.000 0.136 0.000 1.065 245 I HN 0.181 nan 8.210 nan 0.000 0.418 246 N N 0.111 118.863 118.700 0.087 0.000 2.461 246 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 246 N C -0.423 175.127 175.510 0.066 0.000 1.134 246 N CA 0.086 53.176 53.050 0.068 0.000 0.878 246 N CB 0.173 38.693 38.487 0.055 0.000 0.972 246 N HN 0.226 nan 8.380 nan 0.000 0.456 247 D N 0.810 121.268 120.400 0.095 0.000 2.500 247 D HA 0.010 4.650 4.640 -0.000 0.000 0.219 247 D C 1.231 177.570 176.300 0.066 0.000 1.137 247 D CA 0.138 54.198 54.000 0.100 0.000 0.946 247 D CB 1.018 41.928 40.800 0.182 0.000 1.022 247 D HN 0.277 nan 8.370 nan 0.000 0.518 248 T N -1.700 112.876 114.554 0.037 0.000 2.849 248 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 248 T C 1.852 176.549 174.700 -0.005 0.000 1.066 248 T CA 1.213 63.320 62.100 0.012 0.000 1.130 248 T CB -0.103 68.772 68.868 0.010 0.000 0.864 248 T HN 0.250 nan 8.240 nan 0.000 0.481 249 S N 0.238 115.938 115.700 0.000 0.000 2.561 249 S HA 0.191 4.660 4.470 -0.000 0.000 0.225 249 S C 0.581 175.155 174.600 -0.043 0.000 0.977 249 S CA -0.444 57.746 58.200 -0.017 0.000 0.926 249 S CB -0.454 62.742 63.200 -0.006 0.000 0.769 249 S HN 0.373 nan 8.310 nan 0.000 0.533 250 V N 2.267 122.151 119.914 -0.050 0.000 2.370 250 V HA 0.640 4.760 4.120 -0.000 0.000 0.279 250 V C 0.966 176.964 176.094 -0.160 0.000 1.029 250 V CA -0.549 61.678 62.300 -0.120 0.000 0.870 250 V CB 0.840 32.576 31.823 -0.145 0.000 0.984 250 V HN 0.443 nan 8.190 nan 0.000 0.451 251 G N 5.183 113.878 108.800 -0.175 0.000 2.442 251 G HA2 0.527 4.487 3.960 -0.000 0.000 0.249 251 G HA3 0.527 4.487 3.960 -0.000 0.000 0.249 251 G C -0.710 174.002 174.900 -0.314 0.000 1.263 251 G CA -0.390 44.590 45.100 -0.201 0.000 0.846 251 G HN 0.613 nan 8.290 nan 0.000 0.555 252 L N 2.051 123.014 121.223 -0.433 0.000 2.356 252 L HA 0.534 4.874 4.340 -0.000 0.000 0.277 252 L C -0.395 176.096 176.870 -0.632 0.000 0.996 252 L CA -0.564 53.783 54.840 -0.823 0.000 0.822 252 L CB 1.897 43.111 42.059 -1.408 0.000 1.256 252 L HN 0.313 nan 8.230 nan 0.000 0.413 253 I N 2.197 122.566 120.570 -0.336 0.000 2.478 253 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 253 I C 0.295 176.404 176.117 -0.013 0.000 1.042 253 I CA -0.438 60.718 61.300 -0.241 0.000 1.067 253 I CB 2.166 40.091 38.000 -0.126 0.000 1.233 253 I HN 0.635 nan 8.210 nan 0.000 0.431 254 G N 5.150 113.816 108.800 -0.223 0.000 2.371 254 G HA2 0.636 4.595 3.960 -0.000 0.000 0.326 254 G HA3 0.636 4.595 3.960 -0.000 0.000 0.326 254 G C -0.968 173.929 174.900 -0.005 0.000 1.127 254 G CA -0.391 44.710 45.100 0.000 0.000 0.885 254 G HN 0.321 nan 8.290 nan 0.000 0.477 255 V N 2.162 122.082 119.914 0.009 0.000 2.444 255 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 255 V C -0.100 176.003 176.094 0.015 0.000 1.022 255 V CA -0.735 61.565 62.300 0.000 0.000 0.850 255 V CB 1.389 33.226 31.823 0.025 0.000 0.992 255 V HN 0.809 nan 8.190 nan 0.000 0.426 256 E N 5.939 126.157 120.200 0.031 0.000 2.250 256 E HA 0.443 4.792 4.350 -0.000 0.000 0.269 256 E C -2.552 174.048 176.600 0.000 0.000 1.018 256 E CA -2.019 54.378 56.400 -0.004 0.000 0.873 256 E CB 1.954 31.674 29.700 0.033 0.000 1.134 256 E HN 0.420 nan 8.360 nan 0.000 0.403 257 P HA 0.076 nan 4.420 nan 0.000 0.281 257 P C -0.048 177.300 177.300 0.081 0.000 1.252 257 P CA -0.090 62.983 63.100 -0.045 0.000 0.778 257 P CB 1.173 32.735 31.700 -0.230 0.000 0.895 258 G N 1.799 110.683 108.800 0.140 0.000 3.088 258 G HA2 0.339 4.299 3.960 -0.000 0.000 0.217 258 G HA3 0.339 4.299 3.960 -0.000 0.000 0.217 258 G C 0.884 175.882 174.900 0.163 0.000 1.159 258 G CA 0.451 45.612 45.100 0.102 0.000 0.760 258 G HN 0.822 nan 8.290 nan 0.000 0.550 259 G N 0.722 109.616 108.800 0.158 0.000 2.591 259 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.298 259 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.298 259 G C 0.829 175.823 174.900 0.156 0.000 1.195 259 G CA 0.438 45.650 45.100 0.185 0.000 0.989 259 G HN 0.352 nan 8.290 nan 0.000 0.551 260 H N 2.548 121.791 119.070 0.288 0.000 2.556 260 H HA 0.386 4.942 4.556 -0.000 0.000 0.268 260 H C 1.537 176.917 175.328 0.088 0.000 0.996 260 H CA 1.682 57.803 56.048 0.122 0.000 1.157 260 H CB -0.203 29.558 29.762 -0.000 0.000 1.355 260 H HN 1.841 nan 8.280 nan 0.000 0.597 261 G N 0.138 109.048 108.800 0.184 0.000 2.634 261 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.568 261 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.568 261 G C 0.422 175.363 174.900 0.067 0.000 1.495 261 G CA -0.542 44.616 45.100 0.098 0.000 0.903 261 G HN -0.010 nan 8.290 nan 0.000 0.646 262 I N 1.736 122.266 120.570 -0.068 0.000 2.208 262 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 262 I C 2.947 179.035 176.117 -0.047 0.000 1.097 262 I CA 2.325 63.491 61.300 -0.223 0.000 1.363 262 I CB -0.839 36.819 38.000 -0.569 0.000 1.051 262 I HN 0.880 nan 8.210 nan 0.000 0.413 263 E N 1.304 121.480 120.200 -0.040 0.000 2.233 263 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 263 E C 1.769 178.392 176.600 0.039 0.000 1.004 263 E CA 2.177 58.579 56.400 0.003 0.000 0.819 263 E CB -1.206 28.494 29.700 0.000 0.000 0.738 263 E HN 0.621 nan 8.360 nan 0.000 0.478 264 T N -3.405 111.190 114.554 0.067 0.000 3.023 264 T HA 0.256 4.606 4.350 -0.000 0.000 0.266 264 T C 1.711 176.454 174.700 0.071 0.000 1.093 264 T CA 1.402 63.542 62.100 0.066 0.000 1.129 264 T CB -0.217 68.704 68.868 0.087 0.000 0.899 264 T HN 0.461 nan 8.240 nan 0.000 0.491 265 G N 1.326 110.207 108.800 0.135 0.000 2.225 265 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 265 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 265 G C -0.066 174.823 174.900 -0.018 0.000 0.988 265 G CA 0.140 45.291 45.100 0.086 0.000 0.625 265 G HN 0.653 nan 8.290 nan 0.000 0.527 266 E N 1.181 121.432 120.200 0.085 0.000 1.998 266 E HA 0.522 4.872 4.350 -0.000 0.000 0.257 266 E C 0.310 177.045 176.600 0.225 0.000 1.038 266 E CA -0.142 56.295 56.400 0.063 0.000 0.869 266 E CB 0.187 29.909 29.700 0.038 0.000 1.135 266 E HN 0.875 nan 8.360 nan 0.000 0.430 267 H N -1.189 117.969 119.070 0.145 0.000 3.015 267 H HA 0.686 5.242 4.556 -0.000 0.000 0.282 267 H C 0.007 175.369 175.328 0.057 0.000 1.508 267 H CA -1.315 54.800 56.048 0.110 0.000 1.209 267 H CB 1.049 30.841 29.762 0.051 0.000 1.869 267 H HN 0.191 nan 8.280 nan 0.000 0.591 268 G N -1.077 107.887 108.800 0.273 0.000 4.849 268 G HA2 0.542 4.501 3.960 -0.000 0.000 0.247 268 G HA3 0.542 4.501 3.960 -0.000 0.000 0.247 268 G C -0.679 174.333 174.900 0.186 0.000 1.128 268 G CA -0.004 45.175 45.100 0.132 0.000 0.864 268 G HN 0.848 nan 8.290 nan 0.000 0.567 269 A N 1.716 124.778 122.820 0.403 0.000 3.165 269 A HA 0.688 5.008 4.320 -0.000 0.000 0.331 269 A C -1.209 176.497 177.584 0.203 0.000 1.034 269 A CA -1.212 50.948 52.037 0.204 0.000 0.906 269 A CB 1.141 20.213 19.000 0.120 0.000 1.054 269 A HN 0.168 nan 8.150 nan 0.000 0.484 270 P HA -0.135 nan 4.420 nan 0.000 0.220 270 P C 1.628 178.927 177.300 -0.002 0.000 1.152 270 P CA 0.419 63.568 63.100 0.082 0.000 0.812 270 P CB 0.274 31.991 31.700 0.028 0.000 0.792 271 L N -0.607 120.573 121.223 -0.072 0.000 2.042 271 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 271 L C 2.112 178.877 176.870 -0.175 0.000 1.076 271 L CA 1.821 56.556 54.840 -0.176 0.000 0.749 271 L CB -0.208 41.653 42.059 -0.330 0.000 0.893 271 L HN -0.128 nan 8.230 nan 0.000 0.432 272 K N -1.876 118.405 120.400 -0.197 0.000 2.354 272 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 272 K C 0.852 177.079 176.600 -0.622 0.000 1.045 272 K CA 0.538 56.586 56.287 -0.398 0.000 1.026 272 K CB 0.330 32.536 32.500 -0.489 0.000 0.866 272 K HN 0.448 nan 8.250 nan 0.000 0.530 273 H N -1.311 117.756 119.070 -0.004 0.000 3.230 273 H HA 0.283 4.839 4.556 -0.000 0.000 0.259 273 H C 0.789 176.178 175.328 0.101 0.000 1.195 273 H CA 0.057 56.119 56.048 0.024 0.000 1.112 273 H CB 1.113 30.825 29.762 -0.085 0.000 1.638 273 H HN 0.077 nan 8.280 nan 0.000 0.624 274 G N 0.420 109.304 108.800 0.139 0.000 2.890 274 G HA2 0.530 4.490 3.960 -0.000 0.000 0.189 274 G HA3 0.530 4.490 3.960 -0.000 0.000 0.189 274 G C -0.586 174.355 174.900 0.068 0.000 1.342 274 G CA -0.613 44.552 45.100 0.108 0.000 1.026 274 G HN 0.121 nan 8.290 nan 0.000 0.579 275 R N -1.228 119.305 120.500 0.055 0.000 2.604 275 R HA 0.471 4.811 4.340 -0.000 0.000 0.281 275 R C -0.991 175.351 176.300 0.069 0.000 1.020 275 R CA -0.593 55.542 56.100 0.058 0.000 0.899 275 R CB 2.209 32.537 30.300 0.047 0.000 1.205 275 R HN 0.351 nan 8.270 nan 0.000 0.450 276 V N 3.195 123.170 119.914 0.101 0.000 2.694 276 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 276 V C 0.958 177.103 176.094 0.086 0.000 1.054 276 V CA 1.025 63.405 62.300 0.134 0.000 1.161 276 V CB 0.838 32.778 31.823 0.195 0.000 0.916 276 V HN 0.967 nan 8.190 nan 0.000 0.490 277 G N 4.001 112.851 108.800 0.084 0.000 2.827 277 G HA2 0.728 4.688 3.960 -0.000 0.000 0.296 277 G HA3 0.728 4.688 3.960 -0.000 0.000 0.296 277 G C -1.427 173.489 174.900 0.028 0.000 1.362 277 G CA -0.814 44.312 45.100 0.045 0.000 0.809 277 G HN 0.544 nan 8.290 nan 0.000 0.522 278 I N 0.932 121.499 120.570 -0.005 0.000 2.439 278 I HA 0.489 4.659 4.170 -0.000 0.000 0.283 278 I C -1.316 174.865 176.117 0.107 0.000 1.023 278 I CA -0.581 60.662 61.300 -0.094 0.000 1.100 278 I CB 1.657 39.463 38.000 -0.324 0.000 1.238 278 I HN 0.563 nan 8.210 nan 0.000 0.445 279 Y N 6.948 127.262 120.300 0.024 0.000 2.677 279 Y HA 0.329 4.879 4.550 -0.000 0.000 0.334 279 Y C -0.183 175.870 175.900 0.256 0.000 1.196 279 Y CA -1.428 56.735 58.100 0.105 0.000 1.059 279 Y CB 1.035 39.530 38.460 0.058 0.000 1.315 279 Y HN 0.434 nan 8.280 nan 0.000 0.455 280 F N 3.315 122.617 119.950 -1.080 0.000 3.093 280 F HA -0.130 4.397 4.527 -0.000 0.000 0.287 280 F C 0.966 176.664 175.800 -0.171 0.000 0.882 280 F CA 2.276 59.859 58.000 -0.696 0.000 1.063 280 F CB -1.040 37.615 39.000 -0.575 0.000 1.097 280 F HN 1.596 nan 8.300 nan 0.000 0.604 281 G N 0.478 109.240 108.800 -0.064 0.000 2.157 281 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 281 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 281 G C 0.239 175.227 174.900 0.147 0.000 0.979 281 G CA 0.566 45.674 45.100 0.013 0.000 0.650 281 G HN 1.449 nan 8.290 nan 0.000 0.529 282 M N -1.940 117.754 119.600 0.157 0.000 2.575 282 M HA 0.762 5.242 4.480 -0.000 0.000 0.284 282 M C -0.784 175.592 176.300 0.127 0.000 1.253 282 M CA -1.183 54.252 55.300 0.225 0.000 0.861 282 M CB 1.897 34.590 32.600 0.155 0.000 1.733 282 M HN -0.027 nan 8.290 nan 0.000 0.462 283 K N 1.744 122.249 120.400 0.174 0.000 2.248 283 K HA 0.809 5.129 4.320 -0.000 0.000 0.281 283 K C -1.467 175.327 176.600 0.323 0.000 1.054 283 K CA -0.090 56.279 56.287 0.136 0.000 0.903 283 K CB 1.079 33.690 32.500 0.185 0.000 1.077 283 K HN 0.872 nan 8.250 nan 0.000 0.474 284 A N 4.982 127.967 122.820 0.275 0.000 2.566 284 A HA 0.475 4.795 4.320 -0.000 0.000 0.290 284 A C -2.967 174.716 177.584 0.164 0.000 1.071 284 A CA -1.333 50.866 52.037 0.270 0.000 0.658 284 A CB 1.172 20.279 19.000 0.178 0.000 1.285 284 A HN 0.511 nan 8.150 nan 0.000 0.427 285 P HA 0.368 nan 4.420 nan 0.000 0.265 285 P C -0.569 176.753 177.300 0.036 0.000 1.193 285 P CA 0.722 63.846 63.100 0.041 0.000 0.765 285 P CB 0.300 31.974 31.700 -0.043 0.000 0.823 286 M N 1.976 121.595 119.600 0.032 0.000 2.618 286 M HA 0.412 4.892 4.480 -0.000 0.000 0.281 286 M C -0.577 175.715 176.300 -0.014 0.000 1.267 286 M CA -1.004 54.296 55.300 -0.001 0.000 0.845 286 M CB 1.969 34.578 32.600 0.014 0.000 1.732 286 M HN 0.111 nan 8.290 nan 0.000 0.461 287 M N 3.118 122.684 119.600 -0.056 0.000 2.143 287 M HA 0.260 4.740 4.480 -0.000 0.000 0.348 287 M C -0.608 175.645 176.300 -0.079 0.000 1.375 287 M CA 0.355 55.617 55.300 -0.063 0.000 1.124 287 M CB -0.190 32.347 32.600 -0.105 0.000 1.669 287 M HN 0.568 nan 8.290 nan 0.000 0.469 288 Q N 1.320 121.088 119.800 -0.054 0.000 2.482 288 Q HA 0.630 4.970 4.340 -0.000 0.000 0.286 288 Q C -0.513 175.460 176.000 -0.044 0.000 1.007 288 Q CA -1.062 54.702 55.803 -0.064 0.000 0.801 288 Q CB 1.089 29.792 28.738 -0.057 0.000 1.455 288 Q HN 0.630 nan 8.270 nan 0.000 0.398 289 T N -1.821 112.702 114.554 -0.051 0.000 2.726 289 T HA 0.402 4.751 4.350 -0.000 0.000 0.294 289 T C 1.280 175.968 174.700 -0.020 0.000 1.013 289 T CA 0.057 62.136 62.100 -0.034 0.000 0.996 289 T CB 0.751 69.597 68.868 -0.038 0.000 1.016 289 T HN 0.795 nan 8.240 nan 0.000 0.529 290 A N 0.171 122.984 122.820 -0.011 0.000 2.024 290 A HA -0.048 4.271 4.320 -0.000 0.000 0.220 290 A C 1.895 179.475 177.584 -0.006 0.000 1.164 290 A CA 1.591 53.626 52.037 -0.004 0.000 0.643 290 A CB -0.849 18.151 19.000 0.000 0.000 0.806 290 A HN 0.855 nan 8.150 nan 0.000 0.451 291 D N -1.803 118.590 120.400 -0.013 0.000 2.339 291 D HA 0.303 4.943 4.640 -0.000 0.000 0.217 291 D C 1.202 177.492 176.300 -0.017 0.000 1.050 291 D CA 1.036 55.028 54.000 -0.012 0.000 0.856 291 D CB 0.156 40.946 40.800 -0.018 0.000 0.922 291 D HN 0.542 nan 8.370 nan 0.000 0.518 292 G N 0.810 109.596 108.800 -0.023 0.000 2.131 292 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 292 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 292 G C 0.113 174.980 174.900 -0.055 0.000 0.990 292 G CA -0.367 44.714 45.100 -0.031 0.000 0.671 292 G HN 0.212 nan 8.290 nan 0.000 0.521 293 Q N 0.255 120.016 119.800 -0.066 0.000 2.293 293 Q HA 0.466 4.806 4.340 -0.000 0.000 0.251 293 Q C 0.790 176.709 176.000 -0.135 0.000 0.930 293 Q CA -0.350 55.395 55.803 -0.097 0.000 0.893 293 Q CB 1.454 30.144 28.738 -0.081 0.000 1.215 293 Q HN 0.364 nan 8.270 nan 0.000 0.425 294 I N 1.849 122.289 120.570 -0.217 0.000 2.474 294 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 294 I C 0.826 176.815 176.117 -0.213 0.000 1.048 294 I CA 0.133 61.269 61.300 -0.273 0.000 1.383 294 I CB 0.217 37.892 38.000 -0.541 0.000 1.412 294 I HN 0.530 nan 8.210 nan 0.000 0.531 295 E N 4.179 124.276 120.200 -0.171 0.000 2.316 295 E HA 0.499 4.848 4.350 -0.000 0.000 0.258 295 E C -0.837 175.685 176.600 -0.131 0.000 0.952 295 E CA -0.898 55.423 56.400 -0.131 0.000 0.818 295 E CB 1.570 31.207 29.700 -0.105 0.000 1.260 295 E HN 0.462 nan 8.360 nan 0.000 0.416 296 E N 0.383 120.525 120.200 -0.097 0.000 2.318 296 E HA 0.285 4.635 4.350 -0.000 0.000 0.265 296 E C -0.851 175.703 176.600 -0.076 0.000 1.069 296 E CA -0.294 56.057 56.400 -0.082 0.000 0.893 296 E CB 1.436 31.112 29.700 -0.039 0.000 1.076 296 E HN 0.136 nan 8.360 nan 0.000 0.414 297 S N 1.040 116.695 115.700 -0.075 0.000 2.554 297 S HA 0.209 4.679 4.470 -0.000 0.000 0.278 297 S C -1.246 173.335 174.600 -0.031 0.000 1.242 297 S CA -0.479 57.683 58.200 -0.063 0.000 1.051 297 S CB 0.345 63.504 63.200 -0.069 0.000 0.986 297 S HN 0.372 nan 8.310 nan 0.000 0.502 298 Y N 2.439 122.690 120.300 -0.082 0.000 2.342 298 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 298 Y C -0.048 175.811 175.900 -0.070 0.000 1.067 298 Y CA -0.224 57.831 58.100 -0.076 0.000 1.128 298 Y CB 1.155 39.562 38.460 -0.089 0.000 1.200 298 Y HN 0.572 nan 8.280 nan 0.000 0.464 299 S N 5.600 120.413 115.700 -1.479 0.000 2.547 299 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 299 S C 0.256 174.239 174.600 -1.030 0.000 1.150 299 S CA -0.730 56.815 58.200 -1.091 0.000 0.850 299 S CB 0.951 63.886 63.200 -0.443 0.000 1.118 299 S HN 0.961 nan 8.310 nan 0.000 0.461 300 I N 2.814 123.094 120.570 -0.483 0.000 2.454 300 I HA -0.014 4.156 4.170 -0.000 0.000 0.254 300 I C 0.810 176.866 176.117 -0.101 0.000 1.156 300 I CA 1.187 62.398 61.300 -0.148 0.000 1.433 300 I CB -0.120 37.876 38.000 -0.006 0.000 1.082 300 I HN 0.689 nan 8.210 nan 0.000 0.432 301 S N 0.273 115.923 115.700 -0.083 0.000 2.499 301 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 301 S C 0.896 175.438 174.600 -0.096 0.000 1.219 301 S CA -0.206 57.968 58.200 -0.044 0.000 1.062 301 S CB 1.779 64.999 63.200 0.033 0.000 0.978 301 S HN 0.280 nan 8.310 nan 0.000 0.489 302 A N 3.446 126.235 122.820 -0.051 0.000 2.066 302 A HA 0.265 4.585 4.320 -0.000 0.000 0.218 302 A C 1.931 179.495 177.584 -0.033 0.000 1.157 302 A CA 0.970 52.981 52.037 -0.043 0.000 0.670 302 A CB -1.069 17.929 19.000 -0.004 0.000 0.804 302 A HN 1.089 nan 8.150 nan 0.000 0.453 303 G N -1.041 107.746 108.800 -0.022 0.000 2.880 303 G HA2 0.229 4.189 3.960 -0.000 0.000 0.209 303 G HA3 0.229 4.189 3.960 -0.000 0.000 0.209 303 G C 0.852 175.737 174.900 -0.025 0.000 1.157 303 G CA 0.037 45.133 45.100 -0.007 0.000 0.779 303 G HN 0.397 nan 8.290 nan 0.000 0.539 304 L N 1.839 123.016 121.223 -0.077 0.000 2.928 304 L HA 0.180 4.520 4.340 -0.000 0.000 0.236 304 L C 0.871 177.701 176.870 -0.066 0.000 1.290 304 L CA -0.138 54.643 54.840 -0.098 0.000 1.099 304 L CB 0.294 42.219 42.059 -0.224 0.000 1.437 304 L HN 0.202 nan 8.230 nan 0.000 0.493 305 D N -0.946 119.441 120.400 -0.023 0.000 2.339 305 D HA -0.111 4.529 4.640 -0.000 0.000 0.217 305 D C 0.659 176.981 176.300 0.037 0.000 1.050 305 D CA -0.391 53.596 54.000 -0.021 0.000 0.856 305 D CB -0.011 40.778 40.800 -0.020 0.000 0.922 305 D HN 0.075 nan 8.370 nan 0.000 0.518 306 F N 3.521 123.429 119.950 -0.070 0.000 2.571 306 F HA 0.165 4.692 4.527 -0.000 0.000 0.384 306 F C -1.548 174.230 175.800 -0.038 0.000 1.058 306 F CA -2.263 55.700 58.000 -0.061 0.000 1.200 306 F CB 0.944 39.909 39.000 -0.058 0.000 1.077 306 F HN -0.186 nan 8.300 nan 0.000 0.558 307 P HA 0.026 nan 4.420 nan 0.000 0.256 307 P C -0.158 176.918 177.300 -0.373 0.000 1.335 307 P CA 0.478 63.359 63.100 -0.366 0.000 0.808 307 P CB 0.428 31.953 31.700 -0.293 0.000 1.305 308 S N -1.560 113.797 115.700 -0.572 0.000 3.144 308 S HA 0.676 5.145 4.470 -0.000 0.000 0.325 308 S C -1.415 173.279 174.600 0.156 0.000 1.161 308 S CA -0.578 57.521 58.200 -0.168 0.000 0.920 308 S CB 1.308 64.426 63.200 -0.137 0.000 1.340 308 S HN -0.124 nan 8.310 nan 0.000 0.681 309 V N 0.362 120.428 119.914 0.254 0.000 3.120 309 V HA 0.720 4.840 4.120 -0.000 0.000 0.303 309 V C 0.181 176.387 176.094 0.187 0.000 1.238 309 V CA 0.057 62.483 62.300 0.211 0.000 1.008 309 V CB 1.386 33.210 31.823 0.002 0.000 1.064 309 V HN 1.185 nan 8.190 nan 0.000 0.434 310 G N 4.608 113.494 108.800 0.144 0.000 2.491 310 G HA2 0.344 4.304 3.960 -0.000 0.000 0.238 310 G HA3 0.344 4.304 3.960 -0.000 0.000 0.238 310 G C -1.325 173.566 174.900 -0.014 0.000 1.277 310 G CA -0.161 44.984 45.100 0.076 0.000 0.851 310 G HN 0.675 nan 8.290 nan 0.000 0.573 311 P HA -0.164 nan 4.420 nan 0.000 0.220 311 P C 1.370 178.560 177.300 -0.183 0.000 1.148 311 P CA 1.087 64.193 63.100 0.010 0.000 0.803 311 P CB 0.280 32.148 31.700 0.279 0.000 0.782 312 Q N -1.056 118.384 119.800 -0.600 0.000 2.172 312 Q HA -0.166 4.173 4.340 -0.000 0.000 0.200 312 Q C 2.297 178.096 176.000 -0.335 0.000 0.964 312 Q CA 1.043 56.328 55.803 -0.862 0.000 0.855 312 Q CB -0.285 27.681 28.738 -1.287 0.000 0.918 312 Q HN 0.341 nan 8.270 nan 0.000 0.444 313 H N -0.417 118.556 119.070 -0.162 0.000 2.321 313 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 313 H C 1.986 177.143 175.328 -0.286 0.000 1.087 313 H CA 1.443 57.422 56.048 -0.114 0.000 1.319 313 H CB -0.226 29.409 29.762 -0.212 0.000 1.379 313 H HN 0.437 nan 8.280 nan 0.000 0.501 314 A N 0.845 123.467 122.820 -0.330 0.000 1.940 314 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 314 A C 2.324 179.648 177.584 -0.433 0.000 1.176 314 A CA 1.756 53.375 52.037 -0.697 0.000 0.631 314 A CB -0.963 17.186 19.000 -1.419 0.000 0.814 314 A HN 0.508 nan 8.150 nan 0.000 0.446 315 Y N 0.114 120.308 120.300 -0.177 0.000 2.184 315 Y HA -0.002 4.548 4.550 -0.000 0.000 0.290 315 Y C 1.866 177.869 175.900 0.171 0.000 1.129 315 Y CA 1.546 59.797 58.100 0.251 0.000 1.144 315 Y CB -0.294 38.402 38.460 0.392 0.000 0.995 315 Y HN 0.174 nan 8.280 nan 0.000 0.513 316 L N 0.497 121.707 121.223 -0.023 0.000 2.201 316 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 316 L C 2.130 179.022 176.870 0.037 0.000 1.105 316 L CA 1.508 56.315 54.840 -0.054 0.000 0.775 316 L CB -0.569 41.592 42.059 0.171 0.000 0.913 316 L HN 0.312 nan 8.230 nan 0.000 0.440 317 N N -0.127 118.647 118.700 0.123 0.000 2.171 317 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 317 N C 2.067 177.597 175.510 0.034 0.000 1.021 317 N CA 1.541 54.682 53.050 0.151 0.000 0.854 317 N CB -0.016 38.489 38.487 0.029 0.000 0.994 317 N HN 0.274 nan 8.380 nan 0.000 0.426 318 S N 0.459 116.167 115.700 0.012 0.000 2.382 318 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 318 S C 1.832 176.418 174.600 -0.024 0.000 1.027 318 S CA 1.239 59.476 58.200 0.062 0.000 0.991 318 S CB -0.884 62.460 63.200 0.241 0.000 0.823 318 S HN 0.569 nan 8.310 nan 0.000 0.469 319 I N -2.628 117.850 120.570 -0.153 0.000 3.861 319 I HA 0.572 4.742 4.170 -0.000 0.000 0.329 319 I C 1.271 177.338 176.117 -0.084 0.000 1.321 319 I CA 0.056 61.272 61.300 -0.141 0.000 1.126 319 I CB -0.563 37.261 38.000 -0.293 0.000 1.018 319 I HN 0.373 nan 8.210 nan 0.000 0.407 320 G N 2.716 111.482 108.800 -0.055 0.000 2.160 320 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.251 320 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.251 320 G C 0.920 175.789 174.900 -0.051 0.000 1.008 320 G CA 0.706 45.786 45.100 -0.033 0.000 0.724 320 G HN 0.550 nan 8.290 nan 0.000 0.514 321 R N 0.324 120.784 120.500 -0.067 0.000 2.140 321 R HA 0.606 4.946 4.340 -0.000 0.000 0.213 321 R C 1.373 177.599 176.300 -0.124 0.000 1.059 321 R CA 1.940 57.993 56.100 -0.078 0.000 1.000 321 R CB -0.162 30.100 30.300 -0.064 0.000 0.910 321 R HN 1.078 nan 8.270 nan 0.000 0.455 322 A N -0.059 122.703 122.820 -0.097 0.000 2.356 322 A HA 0.592 4.912 4.320 -0.000 0.000 0.323 322 A C -1.405 176.050 177.584 -0.216 0.000 1.119 322 A CA -0.841 51.047 52.037 -0.248 0.000 0.790 322 A CB 1.065 19.907 19.000 -0.263 0.000 1.273 322 A HN 0.291 nan 8.150 nan 0.000 0.452 323 D N -0.051 120.107 120.400 -0.402 0.000 2.350 323 D HA 0.538 5.178 4.640 -0.000 0.000 0.245 323 D C -1.582 174.407 176.300 -0.517 0.000 1.036 323 D CA 0.389 54.230 54.000 -0.265 0.000 0.848 323 D CB 1.604 42.305 40.800 -0.164 0.000 1.307 323 D HN 0.425 nan 8.370 nan 0.000 0.469 324 Y N -0.075 120.195 120.300 -0.051 0.000 2.462 324 Y HA 0.433 4.982 4.550 -0.000 0.000 0.346 324 Y C 0.422 176.268 175.900 -0.090 0.000 0.976 324 Y CA -0.813 57.252 58.100 -0.058 0.000 1.044 324 Y CB 1.978 40.409 38.460 -0.048 0.000 1.230 324 Y HN 0.150 nan 8.280 nan 0.000 0.455 325 V N -1.099 118.809 119.914 -0.011 0.000 3.156 325 V HA 0.954 5.073 4.120 -0.000 0.000 0.310 325 V C -0.605 175.490 176.094 0.003 0.000 1.234 325 V CA -1.020 61.248 62.300 -0.054 0.000 1.065 325 V CB 1.634 33.289 31.823 -0.279 0.000 1.088 325 V HN 0.754 nan 8.190 nan 0.000 0.451 326 S N 0.454 116.178 115.700 0.040 0.000 2.599 326 S HA 0.883 5.353 4.470 -0.000 0.000 0.287 326 S C -1.191 173.469 174.600 0.100 0.000 1.105 326 S CA -0.744 57.499 58.200 0.073 0.000 0.899 326 S CB 2.030 65.275 63.200 0.075 0.000 1.100 326 S HN 0.882 nan 8.310 nan 0.000 0.482 327 I N 2.396 123.057 120.570 0.153 0.000 2.569 327 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 327 I C 0.625 176.829 176.117 0.146 0.000 1.088 327 I CA -0.159 61.230 61.300 0.149 0.000 1.047 327 I CB 2.163 40.261 38.000 0.163 0.000 1.237 327 I HN 1.086 nan 8.210 nan 0.000 0.421 328 T N 0.686 115.285 114.554 0.075 0.000 2.788 328 T HA 0.211 4.561 4.350 -0.000 0.000 0.280 328 T C 0.927 175.637 174.700 0.016 0.000 0.984 328 T CA -0.434 61.714 62.100 0.080 0.000 0.972 328 T CB 1.140 70.053 68.868 0.075 0.000 1.039 328 T HN 0.453 nan 8.240 nan 0.000 0.530 329 D N 0.628 121.068 120.400 0.067 0.000 2.126 329 D HA -0.132 4.507 4.640 -0.000 0.000 0.190 329 D C 1.655 177.949 176.300 -0.010 0.000 1.001 329 D CA 1.595 55.612 54.000 0.028 0.000 0.841 329 D CB -0.412 40.452 40.800 0.107 0.000 0.949 329 D HN 0.625 nan 8.370 nan 0.000 0.446 330 D N 0.106 120.524 120.400 0.032 0.000 2.178 330 D HA -0.076 4.563 4.640 -0.000 0.000 0.202 330 D C 1.947 178.245 176.300 -0.003 0.000 0.974 330 D CA 0.569 54.582 54.000 0.021 0.000 0.841 330 D CB -0.132 40.693 40.800 0.042 0.000 0.953 330 D HN 0.389 nan 8.370 nan 0.000 0.478 331 E N 0.334 120.523 120.200 -0.018 0.000 2.072 331 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 331 E C 2.083 178.642 176.600 -0.068 0.000 0.982 331 E CA 0.849 57.234 56.400 -0.025 0.000 0.803 331 E CB 0.020 29.716 29.700 -0.007 0.000 0.755 331 E HN 0.173 nan 8.360 nan 0.000 0.453 332 A N 1.160 123.868 122.820 -0.188 0.000 1.902 332 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 332 A C 2.178 179.722 177.584 -0.067 0.000 1.181 332 A CA 1.032 52.908 52.037 -0.269 0.000 0.623 332 A CB -0.663 17.886 19.000 -0.753 0.000 0.818 332 A HN 0.136 nan 8.150 nan 0.000 0.443 333 L N -0.606 120.585 121.223 -0.054 0.000 2.042 333 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 333 L C 2.765 179.690 176.870 0.092 0.000 1.076 333 L CA 1.690 56.532 54.840 0.004 0.000 0.749 333 L CB -0.461 41.587 42.059 -0.019 0.000 0.893 333 L HN 0.521 nan 8.230 nan 0.000 0.432 334 E N 0.590 120.824 120.200 0.057 0.000 2.077 334 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 334 E C 2.129 178.782 176.600 0.087 0.000 0.989 334 E CA 1.493 57.935 56.400 0.070 0.000 0.800 334 E CB 0.101 29.825 29.700 0.040 0.000 0.746 334 E HN 0.459 nan 8.360 nan 0.000 0.452 335 A N 0.626 123.489 122.820 0.072 0.000 1.898 335 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 335 A C 2.071 179.719 177.584 0.106 0.000 1.181 335 A CA 1.210 53.289 52.037 0.069 0.000 0.620 335 A CB -0.945 18.082 19.000 0.045 0.000 0.819 335 A HN 0.426 nan 8.150 nan 0.000 0.442 336 F N 0.996 120.943 119.950 -0.004 0.000 2.065 336 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 336 F C 2.177 177.981 175.800 0.007 0.000 1.112 336 F CA 2.385 60.387 58.000 0.003 0.000 1.212 336 F CB -0.215 38.785 39.000 -0.000 0.000 0.975 336 F HN 0.132 nan 8.300 nan 0.000 0.476 337 K N -0.640 119.928 120.400 0.280 0.000 2.097 337 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 337 K C 1.987 178.601 176.600 0.023 0.000 1.049 337 K CA 1.937 58.310 56.287 0.143 0.000 0.933 337 K CB -0.597 31.996 32.500 0.155 0.000 0.717 337 K HN 0.287 nan 8.250 nan 0.000 0.442 338 T N 1.737 116.332 114.554 0.069 0.000 2.746 338 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 338 T C 1.709 176.470 174.700 0.101 0.000 1.039 338 T CA 0.923 63.109 62.100 0.143 0.000 1.142 338 T CB -0.152 68.796 68.868 0.133 0.000 0.866 338 T HN 0.046 nan 8.240 nan 0.000 0.444 339 L N 0.635 121.848 121.223 -0.016 0.000 2.093 339 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 339 L C 2.533 179.324 176.870 -0.131 0.000 1.085 339 L CA 1.356 56.160 54.840 -0.061 0.000 0.755 339 L CB -0.813 41.178 42.059 -0.112 0.000 0.904 339 L HN 0.324 nan 8.230 nan 0.000 0.435 340 C N -0.843 118.325 119.300 -0.221 0.000 2.432 340 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 340 C C 2.917 177.795 174.990 -0.187 0.000 1.249 340 C CA 1.128 60.006 59.018 -0.234 0.000 1.725 340 C CB -0.848 26.724 27.740 -0.279 0.000 2.028 340 C HN 0.572 nan 8.230 nan 0.000 0.477 341 R N -0.092 120.267 120.500 -0.235 0.000 2.161 341 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 341 R C 1.550 177.552 176.300 -0.497 0.000 1.055 341 R CA 1.568 57.449 56.100 -0.365 0.000 0.996 341 R CB -0.553 29.431 30.300 -0.526 0.000 0.901 341 R HN 0.698 nan 8.270 nan 0.000 0.456 342 H N -1.065 117.975 119.070 -0.051 0.000 2.654 342 H HA 0.287 4.843 4.556 -0.000 0.000 0.264 342 H C 0.670 175.967 175.328 -0.053 0.000 0.954 342 H CA 0.626 56.646 56.048 -0.046 0.000 1.199 342 H CB 0.766 30.502 29.762 -0.043 0.000 1.446 342 H HN 0.117 nan 8.280 nan 0.000 0.516 343 E N -0.586 119.616 120.200 0.002 0.000 2.606 343 E HA 0.171 4.521 4.350 -0.000 0.000 0.224 343 E C 1.021 177.593 176.600 -0.047 0.000 0.930 343 E CA 0.569 56.958 56.400 -0.018 0.000 1.125 343 E CB 1.251 30.939 29.700 -0.021 0.000 1.123 343 E HN 0.429 nan 8.360 nan 0.000 0.522 344 G N 2.289 111.046 108.800 -0.073 0.000 2.221 344 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 344 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 344 G C 0.166 175.017 174.900 -0.082 0.000 1.041 344 G CA 0.548 45.602 45.100 -0.078 0.000 0.807 344 G HN 0.232 nan 8.290 nan 0.000 0.502 345 I N 0.242 120.751 120.570 -0.102 0.000 2.498 345 I HA 0.455 4.624 4.170 -0.000 0.000 0.290 345 I C 0.337 176.347 176.117 -0.178 0.000 1.032 345 I CA -1.152 60.086 61.300 -0.104 0.000 1.073 345 I CB 1.838 39.794 38.000 -0.074 0.000 1.251 345 I HN -0.044 nan 8.210 nan 0.000 0.426 346 I N 8.138 128.600 120.570 -0.180 0.000 2.297 346 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 346 I C -2.250 173.741 176.117 -0.210 0.000 1.033 346 I CA -1.725 59.386 61.300 -0.316 0.000 1.253 346 I CB 0.906 38.774 38.000 -0.220 0.000 1.396 346 I HN 0.236 nan 8.210 nan 0.000 0.476 347 P HA 0.299 nan 4.420 nan 0.000 0.284 347 P C -0.478 176.919 177.300 0.162 0.000 1.258 347 P CA -0.464 62.623 63.100 -0.022 0.000 0.824 347 P CB 1.343 33.034 31.700 -0.016 0.000 1.038 348 A N 2.325 125.238 122.820 0.156 0.000 2.507 348 A HA 0.042 4.362 4.320 -0.000 0.000 0.235 348 A C 1.569 179.304 177.584 0.252 0.000 1.070 348 A CA -0.059 52.093 52.037 0.191 0.000 0.768 348 A CB -0.715 18.363 19.000 0.131 0.000 1.011 348 A HN 0.665 nan 8.150 nan 0.000 0.502 349 L N 0.399 121.749 121.223 0.213 0.000 2.376 349 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 349 L C 2.131 179.158 176.870 0.261 0.000 1.133 349 L CA 0.994 55.955 54.840 0.201 0.000 0.816 349 L CB -0.334 41.766 42.059 0.068 0.000 0.933 349 L HN 0.855 nan 8.230 nan 0.000 0.449 350 E N -0.150 120.154 120.200 0.173 0.000 2.017 350 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 350 E C 2.268 178.973 176.600 0.174 0.000 0.997 350 E CA 1.648 58.116 56.400 0.114 0.000 0.804 350 E CB -0.244 29.485 29.700 0.047 0.000 0.757 350 E HN 0.250 nan 8.360 nan 0.000 0.448 351 S N 0.477 116.261 115.700 0.140 0.000 2.419 351 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 351 S C 1.997 176.685 174.600 0.147 0.000 1.016 351 S CA 0.963 59.232 58.200 0.115 0.000 0.974 351 S CB -0.254 62.998 63.200 0.087 0.000 0.786 351 S HN 0.098 nan 8.310 nan 0.000 0.492 352 S N 0.957 116.769 115.700 0.186 0.000 2.442 352 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 352 S C 1.480 176.139 174.600 0.098 0.000 1.007 352 S CA 1.039 59.328 58.200 0.149 0.000 0.965 352 S CB -0.313 63.004 63.200 0.194 0.000 0.773 352 S HN 0.608 nan 8.310 nan 0.000 0.504 353 H N 1.365 120.475 119.070 0.067 0.000 2.357 353 H HA 0.171 4.726 4.556 -0.000 0.000 0.301 353 H C 2.336 177.708 175.328 0.073 0.000 1.082 353 H CA 1.278 57.362 56.048 0.060 0.000 1.342 353 H CB -0.464 29.319 29.762 0.034 0.000 1.389 353 H HN 0.403 nan 8.280 nan 0.000 0.511 354 A N 0.595 123.526 122.820 0.184 0.000 1.873 354 A HA -0.119 4.200 4.320 -0.000 0.000 0.215 354 A C 2.249 179.909 177.584 0.127 0.000 1.186 354 A CA 1.394 53.512 52.037 0.135 0.000 0.616 354 A CB -0.780 18.271 19.000 0.084 0.000 0.823 354 A HN 0.329 nan 8.150 nan 0.000 0.442 355 L N -0.121 121.159 121.223 0.096 0.000 2.042 355 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 355 L C 2.660 179.563 176.870 0.056 0.000 1.076 355 L CA 2.160 57.039 54.840 0.066 0.000 0.749 355 L CB -0.759 41.331 42.059 0.051 0.000 0.893 355 L HN 0.355 nan 8.230 nan 0.000 0.432 356 A N -1.696 121.163 122.820 0.064 0.000 1.933 356 A HA -0.286 4.033 4.320 -0.000 0.000 0.218 356 A C 2.249 179.867 177.584 0.057 0.000 1.175 356 A CA 1.709 53.771 52.037 0.041 0.000 0.628 356 A CB -0.950 18.060 19.000 0.016 0.000 0.814 356 A HN 0.700 nan 8.150 nan 0.000 0.444 357 H N -0.126 118.959 119.070 0.024 0.000 2.357 357 H HA 0.108 4.664 4.556 -0.000 0.000 0.301 357 H C 2.169 177.503 175.328 0.010 0.000 1.082 357 H CA 1.645 57.706 56.048 0.021 0.000 1.342 357 H CB -0.199 29.582 29.762 0.033 0.000 1.389 357 H HN 0.384 nan 8.280 nan 0.000 0.511 358 A N 0.568 123.380 122.820 -0.013 0.000 1.902 358 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 358 A C 2.473 179.995 177.584 -0.102 0.000 1.181 358 A CA 1.524 53.525 52.037 -0.060 0.000 0.623 358 A CB -0.887 18.118 19.000 0.008 0.000 0.818 358 A HN 0.477 nan 8.150 nan 0.000 0.443 359 L N -0.796 120.386 121.223 -0.069 0.000 2.083 359 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 359 L C 2.629 179.440 176.870 -0.098 0.000 1.083 359 L CA 1.872 56.672 54.840 -0.068 0.000 0.752 359 L CB -0.398 41.638 42.059 -0.038 0.000 0.899 359 L HN 0.450 nan 8.230 nan 0.000 0.433 360 K N 0.309 120.625 120.400 -0.140 0.000 2.097 360 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 360 K C 2.202 178.687 176.600 -0.192 0.000 1.050 360 K CA 1.177 57.371 56.287 -0.156 0.000 0.938 360 K CB -0.006 32.386 32.500 -0.180 0.000 0.718 360 K HN 0.182 nan 8.250 nan 0.000 0.442 361 M N 0.365 119.794 119.600 -0.285 0.000 2.149 361 M HA -0.216 4.263 4.480 -0.000 0.000 0.261 361 M C 2.401 178.632 176.300 -0.114 0.000 1.064 361 M CA 1.752 56.931 55.300 -0.202 0.000 1.102 361 M CB -0.245 32.235 32.600 -0.201 0.000 1.369 361 M HN 0.305 nan 8.290 nan 0.000 0.408 362 M N 0.029 119.569 119.600 -0.101 0.000 2.123 362 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 362 M C 2.100 178.362 176.300 -0.064 0.000 1.069 362 M CA 1.790 57.047 55.300 -0.071 0.000 1.133 362 M CB -0.046 32.514 32.600 -0.067 0.000 1.356 362 M HN 0.062 nan 8.290 nan 0.000 0.415 363 R N -0.080 120.380 120.500 -0.067 0.000 2.148 363 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 363 R C 1.932 178.205 176.300 -0.046 0.000 1.088 363 R CA 1.267 57.335 56.100 -0.054 0.000 0.985 363 R CB -0.170 30.099 30.300 -0.051 0.000 0.880 363 R HN 0.548 nan 8.270 nan 0.000 0.451 364 E N 0.473 120.641 120.200 -0.053 0.000 2.208 364 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 364 E C 0.093 176.672 176.600 -0.035 0.000 0.988 364 E CA 0.816 57.191 56.400 -0.041 0.000 0.828 364 E CB 0.343 30.014 29.700 -0.047 0.000 0.763 364 E HN 0.328 nan 8.360 nan 0.000 0.478 365 Q N -0.289 119.487 119.800 -0.039 0.000 3.484 365 Q HA 0.132 4.471 4.340 -0.000 0.000 0.255 365 Q C -2.255 173.725 176.000 -0.033 0.000 0.909 365 Q CA -1.165 54.619 55.803 -0.032 0.000 0.774 365 Q CB 1.475 30.195 28.738 -0.030 0.000 1.431 365 Q HN 0.062 nan 8.270 nan 0.000 0.423 366 P HA -0.071 nan 4.420 nan 0.000 0.233 366 P C 0.357 177.640 177.300 -0.028 0.000 1.167 366 P CA 0.868 63.948 63.100 -0.033 0.000 0.770 366 P CB 0.562 32.242 31.700 -0.033 0.000 0.837 367 E N -0.421 119.765 120.200 -0.023 0.000 2.501 367 E HA 0.117 4.467 4.350 -0.000 0.000 0.200 367 E C 0.453 177.042 176.600 -0.018 0.000 1.016 367 E CA -0.154 56.235 56.400 -0.019 0.000 0.921 367 E CB -0.198 29.492 29.700 -0.016 0.000 1.034 367 E HN 0.257 nan 8.360 nan 0.000 0.468 368 K N 1.488 121.876 120.400 -0.021 0.000 2.276 368 K HA 0.101 4.421 4.320 -0.000 0.000 0.283 368 K C -0.176 176.413 176.600 -0.018 0.000 1.044 368 K CA -0.244 56.032 56.287 -0.019 0.000 0.944 368 K CB 0.647 33.133 32.500 -0.022 0.000 1.012 368 K HN -0.085 nan 8.250 nan 0.000 0.472 369 E N 4.285 124.476 120.200 -0.014 0.000 2.223 369 E HA 0.006 4.356 4.350 -0.000 0.000 0.282 369 E C -1.219 175.374 176.600 -0.011 0.000 1.046 369 E CA -0.240 56.154 56.400 -0.011 0.000 0.857 369 E CB 0.646 30.342 29.700 -0.007 0.000 1.055 369 E HN 0.595 nan 8.360 nan 0.000 0.409 370 Q N 3.687 123.481 119.800 -0.009 0.000 2.353 370 Q HA 0.392 4.732 4.340 -0.000 0.000 0.275 370 Q C -1.819 174.184 176.000 0.004 0.000 1.029 370 Q CA -1.086 54.711 55.803 -0.009 0.000 0.848 370 Q CB 1.267 29.994 28.738 -0.019 0.000 1.390 370 Q HN 0.473 nan 8.270 nan 0.000 0.401 371 L N 3.407 124.636 121.223 0.009 0.000 2.294 371 L HA 0.582 4.922 4.340 -0.000 0.000 0.283 371 L C -1.937 174.947 176.870 0.023 0.000 1.015 371 L CA -0.364 54.500 54.840 0.040 0.000 0.831 371 L CB 1.206 43.287 42.059 0.036 0.000 1.217 371 L HN 0.751 nan 8.230 nan 0.000 0.420 372 L N 5.491 126.744 121.223 0.051 0.000 2.354 372 L HA 0.738 5.078 4.340 -0.000 0.000 0.269 372 L C -0.920 175.996 176.870 0.078 0.000 1.005 372 L CA -1.075 53.780 54.840 0.026 0.000 0.819 372 L CB 2.281 44.350 42.059 0.017 0.000 1.311 372 L HN 0.258 nan 8.230 nan 0.000 0.423 373 V N 2.821 122.756 119.914 0.036 0.000 2.531 373 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 373 V C -0.266 175.864 176.094 0.060 0.000 1.034 373 V CA -0.614 61.731 62.300 0.075 0.000 0.865 373 V CB 2.556 34.392 31.823 0.022 0.000 0.995 373 V HN 0.417 nan 8.190 nan 0.000 0.424 374 V N 4.491 124.450 119.914 0.075 0.000 2.483 374 V HA 0.350 4.469 4.120 -0.000 0.000 0.295 374 V C 0.332 176.464 176.094 0.064 0.000 1.035 374 V CA -0.657 61.683 62.300 0.067 0.000 0.896 374 V CB 1.767 33.626 31.823 0.060 0.000 0.986 374 V HN 0.915 nan 8.190 nan 0.000 0.447 375 N N 3.558 122.288 118.700 0.051 0.000 2.411 375 N HA 0.226 4.966 4.740 -0.000 0.000 0.259 375 N C -0.743 174.780 175.510 0.022 0.000 1.103 375 N CA -0.646 52.423 53.050 0.032 0.000 0.954 375 N CB 0.763 39.246 38.487 -0.006 0.000 1.085 375 N HN 0.518 nan 8.380 nan 0.000 0.485 376 L N 4.768 126.011 121.223 0.035 0.000 2.328 376 L HA 0.133 4.473 4.340 -0.000 0.000 0.280 376 L C 1.482 178.376 176.870 0.041 0.000 1.111 376 L CA 0.059 54.921 54.840 0.038 0.000 0.909 376 L CB 0.447 42.529 42.059 0.038 0.000 1.277 376 L HN 0.596 nan 8.230 nan 0.000 0.433 377 S N 1.736 117.452 115.700 0.027 0.000 2.447 377 S HA 0.245 4.714 4.470 -0.000 0.000 0.233 377 S C 0.828 175.523 174.600 0.158 0.000 1.006 377 S CA 0.360 58.586 58.200 0.044 0.000 0.957 377 S CB -0.200 62.945 63.200 -0.092 0.000 0.773 377 S HN 0.694 nan 8.310 nan 0.000 0.507 378 G N 0.623 109.489 108.800 0.111 0.000 2.623 378 G HA2 0.576 4.536 3.960 -0.000 0.000 0.290 378 G HA3 0.576 4.536 3.960 -0.000 0.000 0.290 378 G C -1.365 173.578 174.900 0.073 0.000 1.437 378 G CA -1.375 43.786 45.100 0.102 0.000 0.798 378 G HN 0.438 nan 8.290 nan 0.000 0.488 379 R N -0.995 119.537 120.500 0.054 0.000 2.549 379 R HA 0.684 5.024 4.340 -0.000 0.000 0.267 379 R C 0.599 176.942 176.300 0.072 0.000 1.045 379 R CA -0.275 55.852 56.100 0.043 0.000 1.115 379 R CB 1.460 31.772 30.300 0.019 0.000 1.121 379 R HN 0.673 nan 8.270 nan 0.000 0.543 380 G N -0.045 108.809 108.800 0.090 0.000 3.690 380 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.283 380 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.283 380 G C 0.207 175.200 174.900 0.155 0.000 1.057 380 G CA -0.318 44.897 45.100 0.190 0.000 0.821 380 G HN 0.642 nan 8.290 nan 0.000 0.526 381 D N 2.195 122.631 120.400 0.060 0.000 2.116 381 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 381 D C 2.435 178.714 176.300 -0.034 0.000 0.998 381 D CA 1.403 55.404 54.000 0.001 0.000 0.836 381 D CB 0.044 40.833 40.800 -0.019 0.000 0.951 381 D HN 0.612 nan 8.370 nan 0.000 0.449 382 K N 0.588 120.990 120.400 0.003 0.000 2.360 382 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 382 K C 0.733 177.338 176.600 0.008 0.000 1.046 382 K CA 1.336 57.629 56.287 0.010 0.000 0.940 382 K CB 0.092 32.614 32.500 0.037 0.000 0.748 382 K HN 0.024 nan 8.250 nan 0.000 0.465 383 D N 0.280 120.690 120.400 0.015 0.000 2.369 383 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 383 D C 1.469 177.719 176.300 -0.084 0.000 1.077 383 D CA 0.017 54.002 54.000 -0.024 0.000 0.842 383 D CB 0.184 40.956 40.800 -0.048 0.000 0.947 383 D HN 0.156 nan 8.370 nan 0.000 0.509 384 I N 0.521 121.029 120.570 -0.104 0.000 2.286 384 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 384 I C 1.819 177.888 176.117 -0.079 0.000 1.115 384 I CA 1.003 62.229 61.300 -0.123 0.000 1.392 384 I CB -0.102 37.731 38.000 -0.277 0.000 1.065 384 I HN -0.095 nan 8.210 nan 0.000 0.418 385 F N 0.121 120.096 119.950 0.042 0.000 2.234 385 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 385 F C 2.631 178.465 175.800 0.058 0.000 1.087 385 F CA 1.299 59.331 58.000 0.053 0.000 1.340 385 F CB -1.608 37.408 39.000 0.027 0.000 1.031 385 F HN 0.007 nan 8.300 nan 0.000 0.500 386 T N -0.421 114.252 114.554 0.197 0.000 2.777 386 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 386 T C 2.326 177.039 174.700 0.022 0.000 1.040 386 T CA 1.267 63.420 62.100 0.089 0.000 1.141 386 T CB -0.419 68.458 68.868 0.015 0.000 0.868 386 T HN 0.010 nan 8.240 nan 0.000 0.444 387 V N 1.185 121.060 119.914 -0.065 0.000 2.427 387 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 387 V C 2.345 178.443 176.094 0.007 0.000 1.051 387 V CA 1.482 63.707 62.300 -0.126 0.000 1.048 387 V CB -0.705 30.908 31.823 -0.350 0.000 0.666 387 V HN 0.611 nan 8.190 nan 0.000 0.456 388 H N 0.862 119.949 119.070 0.029 0.000 2.290 388 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 388 H C 2.080 177.446 175.328 0.064 0.000 1.087 388 H CA 2.269 58.362 56.048 0.076 0.000 1.291 388 H CB -0.092 29.759 29.762 0.149 0.000 1.369 388 H HN 0.403 nan 8.280 nan 0.000 0.492 389 D N 0.274 120.748 120.400 0.123 0.000 2.178 389 D HA -0.103 4.536 4.640 -0.000 0.000 0.201 389 D C 2.432 178.719 176.300 -0.022 0.000 0.980 389 D CA 0.862 54.888 54.000 0.043 0.000 0.842 389 D CB -0.208 40.649 40.800 0.095 0.000 0.948 389 D HN 0.479 nan 8.370 nan 0.000 0.472 390 I N 0.132 120.692 120.570 -0.018 0.000 2.406 390 I HA -0.128 4.042 4.170 -0.000 0.000 0.249 390 I C 2.309 178.398 176.117 -0.047 0.000 1.122 390 I CA 0.404 61.693 61.300 -0.018 0.000 1.431 390 I CB 0.045 38.040 38.000 -0.009 0.000 1.087 390 I HN -0.071 nan 8.210 nan 0.000 0.424 391 L N 0.696 121.872 121.223 -0.077 0.000 2.275 391 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 391 L C 2.499 179.298 176.870 -0.118 0.000 1.119 391 L CA 1.191 55.981 54.840 -0.083 0.000 0.790 391 L CB -0.342 41.661 42.059 -0.094 0.000 0.919 391 L HN 0.249 nan 8.230 nan 0.000 0.443 392 K N 0.311 120.609 120.400 -0.172 0.000 2.186 392 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 392 K C 1.979 178.536 176.600 -0.071 0.000 1.052 392 K CA 0.912 57.105 56.287 -0.156 0.000 0.965 392 K CB 0.060 32.435 32.500 -0.209 0.000 0.746 392 K HN 0.212 nan 8.250 nan 0.000 0.457 393 A N 1.178 123.969 122.820 -0.048 0.000 2.172 393 A HA -0.053 4.266 4.320 -0.000 0.000 0.216 393 A C 1.479 179.050 177.584 -0.021 0.000 1.154 393 A CA 0.787 52.809 52.037 -0.025 0.000 0.701 393 A CB -0.173 18.820 19.000 -0.012 0.000 0.789 393 A HN 0.321 nan 8.150 nan 0.000 0.465 394 R N -1.504 118.980 120.500 -0.026 0.000 2.476 394 R HA 0.381 4.721 4.340 -0.000 0.000 0.276 394 R C 0.871 177.159 176.300 -0.020 0.000 0.941 394 R CA 0.338 56.427 56.100 -0.018 0.000 1.088 394 R CB 0.349 30.642 30.300 -0.012 0.000 1.216 394 R HN 0.541 nan 8.270 nan 0.000 0.533 395 G N 0.000 108.783 108.800 -0.028 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 45.085 45.100 -0.025 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925