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 2j7a_1_N DATA FIRST_RESID 25 DATA SEQUENCE AGCSDVSTEL KTPVYKTKLT AEEIRNSAFK PEFPKQYASY ERNDETTVMT DATA SEQUENCE EYKGSVPFNK NDNVNPLPEG YRHAQPYLKN LWLGYPFMYE YREARGHTYA DATA SEQUENCE IQDFLHIDRI NRYAEKGGLP ATCWNCKTPK MMEWVKESGD GFWAKDVNEF DATA SEQUENCE RDKIDMKDHT IGCATCHDPQ TMELRITSVP LTDYLVSQGK DPKKLPRNEM DATA SEQUENCE RALVCGQCHV EYYFNGPTMG VNKKPVFPWA EGFDPADMYR YYDKHGDLQV DATA SEQUENCE KGFEGKFADW THPASKTPMI KAQHPEYETW INGTHGAAGV TCADCHMSYT DATA SEQUENCE RSDDKKKISS HWWTSPMKDP EMRACRQCHS DKTPDYLKSR VLFTQKRTFD DATA SEQUENCE LLLAAQEVSV KAHEAVRLAN EYQGAKAAGY DDLMIQAREM VRKGQFFWDY DATA SEQUENCE VSAENSVGFH NPAKALDTLA QSQQFSQKAI DLAMEATQYG IGKDLSGDIK DATA SEQUENCE TIVPPILKMN RKLQQDPEFM KTHKWFQYLP VLPKADQVWD GQKRLVSA 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.584 177.584 0.001 0.000 1.274 25 A CA 0.000 52.038 52.037 0.001 0.000 0.836 25 A CB 0.000 19.001 19.000 0.001 0.000 0.831 26 G N -1.967 106.834 108.800 0.001 0.000 2.742 26 G HA2 0.491 4.449 3.960 -0.004 0.000 0.296 26 G HA3 0.491 4.449 3.960 -0.004 0.000 0.296 26 G C -0.219 174.681 174.900 0.000 0.000 1.436 26 G CA 0.436 45.536 45.100 0.000 0.000 0.928 26 G HN 0.487 nan 8.290 nan 0.000 0.520 27 C N -0.057 119.243 119.300 0.000 0.000 2.726 27 C HA 0.540 4.998 4.460 -0.004 0.000 0.380 27 C C 1.659 176.649 174.990 0.000 0.000 1.691 27 C CA 1.072 60.090 59.018 0.000 0.000 2.388 27 C CB -0.162 27.578 27.740 0.000 0.000 2.227 27 C HN 0.950 nan 8.230 nan 0.000 0.647 28 S N 1.391 117.091 115.700 -0.000 0.000 2.601 28 S HA 0.370 4.837 4.470 -0.004 0.000 0.271 28 S C -0.763 173.837 174.600 0.000 0.000 1.305 28 S CA 0.019 58.219 58.200 -0.000 0.000 1.022 28 S CB 0.799 63.999 63.200 -0.000 0.000 0.940 28 S HN 0.461 nan 8.310 nan 0.000 0.525 29 D N 0.877 121.278 120.400 0.000 0.000 2.357 29 D HA 0.263 4.900 4.640 -0.004 0.000 0.242 29 D C 0.374 176.674 176.300 0.000 0.000 1.153 29 D CA -0.414 53.586 54.000 0.001 0.000 0.918 29 D CB 0.960 41.761 40.800 0.001 0.000 1.181 29 D HN 0.579 nan 8.370 nan 0.000 0.435 30 V N 0.507 120.421 119.914 0.000 0.000 2.999 30 V HA 0.227 4.344 4.120 -0.004 0.000 0.307 30 V C 0.527 176.622 176.094 0.001 0.000 1.084 30 V CA -0.617 61.683 62.300 -0.000 0.000 1.155 30 V CB 0.898 32.720 31.823 -0.000 0.000 0.975 30 V HN 0.464 nan 8.190 nan 0.000 0.490 31 S N 1.509 117.210 115.700 0.001 0.000 2.480 31 S HA 0.427 4.894 4.470 -0.004 0.000 0.286 31 S C 0.890 175.492 174.600 0.005 0.000 1.180 31 S CA 0.009 58.211 58.200 0.003 0.000 1.075 31 S CB 1.100 64.301 63.200 0.002 0.000 0.996 31 S HN 1.241 nan 8.310 nan 0.000 0.487 32 T N 1.746 116.304 114.554 0.007 0.000 3.235 32 T HA 0.275 4.623 4.350 -0.004 0.000 0.251 32 T C 0.755 175.463 174.700 0.014 0.000 1.060 32 T CA -0.298 61.808 62.100 0.010 0.000 0.949 32 T CB -0.031 68.843 68.868 0.010 0.000 1.020 32 T HN 0.604 nan 8.240 nan 0.000 0.564 33 E N 1.458 121.666 120.200 0.013 0.000 2.216 33 E HA 0.146 4.493 4.350 -0.004 0.000 0.192 33 E C 1.105 177.717 176.600 0.021 0.000 0.988 33 E CA 0.056 56.465 56.400 0.017 0.000 0.834 33 E CB -0.242 29.467 29.700 0.014 0.000 0.772 33 E HN 0.576 nan 8.360 nan 0.000 0.479 34 L N 1.533 122.766 121.223 0.018 0.000 3.677 34 L HA -0.220 4.118 4.340 -0.004 0.000 0.464 34 L C 0.407 177.293 176.870 0.027 0.000 1.278 34 L CA 0.242 55.094 54.840 0.021 0.000 0.806 34 L CB -1.273 40.804 42.059 0.030 0.000 1.610 34 L HN 0.022 nan 8.230 nan 0.000 0.867 35 K N 1.729 122.140 120.400 0.018 0.000 2.378 35 K HA 0.182 4.500 4.320 -0.004 0.000 0.288 35 K C 0.858 177.469 176.600 0.018 0.000 1.057 35 K CA 0.326 56.623 56.287 0.017 0.000 0.971 35 K CB 0.542 33.046 32.500 0.006 0.000 0.975 35 K HN 0.325 nan 8.250 nan 0.000 0.475 36 T N 2.850 117.426 114.554 0.037 0.000 2.930 36 T HA 0.218 4.565 4.350 -0.004 0.000 0.306 36 T C -2.185 172.513 174.700 -0.003 0.000 1.045 36 T CA -1.523 60.607 62.100 0.051 0.000 1.134 36 T CB 0.541 69.471 68.868 0.103 0.000 0.961 36 T HN 0.383 nan 8.240 nan 0.000 0.545 37 P HA 0.216 nan 4.420 nan 0.000 0.265 37 P C -0.694 176.367 177.300 -0.398 0.000 1.187 37 P CA -0.389 62.579 63.100 -0.220 0.000 0.766 37 P CB 0.315 31.873 31.700 -0.238 0.000 0.820 38 V N 3.922 123.579 119.914 -0.429 0.000 2.612 38 V HA 0.392 4.510 4.120 -0.004 0.000 0.301 38 V C -0.421 175.378 176.094 -0.492 0.000 1.046 38 V CA -0.234 61.876 62.300 -0.317 0.000 0.946 38 V CB 0.776 32.533 31.823 -0.111 0.000 1.003 38 V HN 0.422 nan 8.190 nan 0.000 0.459 39 Y N 2.373 122.737 120.300 0.107 0.000 2.512 39 Y HA 0.737 5.285 4.550 -0.004 0.000 0.348 39 Y C -0.138 175.828 175.900 0.110 0.000 0.990 39 Y CA -1.131 57.052 58.100 0.139 0.000 1.033 39 Y CB 2.130 40.733 38.460 0.238 0.000 1.259 39 Y HN 0.459 nan 8.280 nan 0.000 0.461 40 K N 1.774 122.328 120.400 0.257 0.000 2.668 40 K HA 0.397 4.714 4.320 -0.004 0.000 0.246 40 K C -0.830 175.846 176.600 0.127 0.000 0.976 40 K CA -0.410 55.969 56.287 0.155 0.000 0.902 40 K CB 0.879 33.431 32.500 0.086 0.000 1.172 40 K HN 0.750 nan 8.250 nan 0.000 0.452 41 T N -0.057 114.568 114.554 0.119 0.000 2.897 41 T HA 0.407 4.754 4.350 -0.004 0.000 0.278 41 T C 0.570 175.267 174.700 -0.004 0.000 0.981 41 T CA -0.645 61.488 62.100 0.054 0.000 0.973 41 T CB 0.995 69.919 68.868 0.093 0.000 1.092 41 T HN 0.523 nan 8.240 nan 0.000 0.543 42 K N 0.241 120.609 120.400 -0.053 0.000 2.444 42 K HA 0.248 4.565 4.320 -0.004 0.000 0.193 42 K C 0.190 176.742 176.600 -0.080 0.000 1.024 42 K CA 0.032 56.281 56.287 -0.064 0.000 1.077 42 K CB -0.318 32.133 32.500 -0.082 0.000 0.833 42 K HN 0.481 nan 8.250 nan 0.000 0.517 43 L N 1.368 122.534 121.223 -0.095 0.000 2.379 43 L HA 0.176 4.513 4.340 -0.004 0.000 0.269 43 L C 1.020 177.842 176.870 -0.080 0.000 1.084 43 L CA -0.766 53.995 54.840 -0.133 0.000 0.802 43 L CB 0.814 42.725 42.059 -0.248 0.000 1.175 43 L HN 0.036 nan 8.230 nan 0.000 0.448 44 T N -1.516 112.990 114.554 -0.079 0.000 2.828 44 T HA 0.308 4.656 4.350 -0.004 0.000 0.290 44 T C 1.202 175.881 174.700 -0.035 0.000 1.019 44 T CA -0.097 61.974 62.100 -0.048 0.000 1.031 44 T CB 1.435 70.276 68.868 -0.046 0.000 1.001 44 T HN 0.666 nan 8.240 nan 0.000 0.531 45 A N 0.661 123.469 122.820 -0.020 0.000 1.940 45 A HA -0.071 4.246 4.320 -0.004 0.000 0.219 45 A C 1.946 179.525 177.584 -0.010 0.000 1.176 45 A CA 1.591 53.623 52.037 -0.008 0.000 0.631 45 A CB -0.781 18.214 19.000 -0.008 0.000 0.814 45 A HN 0.953 nan 8.150 nan 0.000 0.446 46 E N -0.597 119.589 120.200 -0.024 0.000 2.501 46 E HA 0.125 4.472 4.350 -0.004 0.000 0.200 46 E C -0.157 176.426 176.600 -0.030 0.000 1.016 46 E CA -0.346 56.035 56.400 -0.033 0.000 0.921 46 E CB 0.272 29.944 29.700 -0.047 0.000 1.034 46 E HN 0.576 nan 8.360 nan 0.000 0.468 47 E N 1.274 121.461 120.200 -0.023 0.000 2.465 47 E HA -0.055 4.293 4.350 -0.004 0.000 0.260 47 E C 0.473 177.118 176.600 0.074 0.000 0.980 47 E CA 0.359 56.748 56.400 -0.019 0.000 0.927 47 E CB 0.411 30.040 29.700 -0.119 0.000 0.934 47 E HN 0.362 nan 8.360 nan 0.000 0.459 48 I N 0.431 121.056 120.570 0.093 0.000 4.442 48 I HA 0.337 4.504 4.170 -0.004 0.000 0.331 48 I C 0.176 176.447 176.117 0.258 0.000 1.364 48 I CA -0.625 60.761 61.300 0.143 0.000 1.207 48 I CB 0.415 38.393 38.000 -0.037 0.000 1.298 48 I HN 0.096 nan 8.210 nan 0.000 0.463 49 R N 2.586 123.241 120.500 0.257 0.000 2.401 49 R HA 0.234 4.571 4.340 -0.004 0.000 0.299 49 R C 0.648 177.152 176.300 0.340 0.000 1.064 49 R CA -0.229 56.018 56.100 0.246 0.000 1.000 49 R CB 0.335 30.711 30.300 0.126 0.000 0.973 49 R HN 0.244 nan 8.270 nan 0.000 0.438 50 N N 1.052 119.921 118.700 0.281 0.000 2.149 50 N HA -0.182 4.556 4.740 -0.004 0.000 0.188 50 N C 1.584 177.369 175.510 0.459 0.000 1.019 50 N CA 1.980 55.234 53.050 0.339 0.000 0.857 50 N CB -0.134 38.498 38.487 0.241 0.000 0.997 50 N HN 0.576 nan 8.380 nan 0.000 0.426 51 S N 0.579 116.428 115.700 0.249 0.000 2.402 51 S HA 0.031 4.498 4.470 -0.004 0.000 0.229 51 S C 2.116 176.701 174.600 -0.025 0.000 1.021 51 S CA 0.891 59.119 58.200 0.046 0.000 0.974 51 S CB -0.375 62.836 63.200 0.018 0.000 0.800 51 S HN 0.338 nan 8.310 nan 0.000 0.484 52 A N 0.830 123.669 122.820 0.032 0.000 2.032 52 A HA 0.042 4.359 4.320 -0.004 0.000 0.221 52 A C 1.672 179.144 177.584 -0.188 0.000 1.165 52 A CA 1.340 53.308 52.037 -0.114 0.000 0.645 52 A CB -0.933 17.946 19.000 -0.201 0.000 0.807 52 A HN 0.606 nan 8.150 nan 0.000 0.453 53 F N -0.865 119.073 119.950 -0.021 0.000 2.754 53 F HA 0.174 4.698 4.527 -0.004 0.000 0.297 53 F C 1.960 177.737 175.800 -0.038 0.000 1.122 53 F CA 0.798 58.834 58.000 0.060 0.000 1.400 53 F CB 0.054 39.139 39.000 0.142 0.000 1.117 53 F HN 0.147 nan 8.300 nan 0.000 0.587 54 K N 1.437 121.727 120.400 -0.184 0.000 2.026 54 K HA -0.126 4.191 4.320 -0.004 0.000 0.208 54 K C -0.671 175.801 176.600 -0.215 0.000 1.048 54 K CA 1.427 57.423 56.287 -0.485 0.000 0.929 54 K CB -1.166 30.753 32.500 -0.968 0.000 0.713 54 K HN 0.068 nan 8.250 nan 0.000 0.439 55 P HA -0.195 nan 4.420 nan 0.000 0.215 55 P C 0.479 177.655 177.300 -0.206 0.000 1.157 55 P CA 1.673 64.673 63.100 -0.166 0.000 0.874 55 P CB -0.053 31.554 31.700 -0.155 0.000 0.790 56 E N -1.719 118.302 120.200 -0.298 0.000 2.299 56 E HA 0.019 4.367 4.350 -0.004 0.000 0.193 56 E C 0.270 176.341 176.600 -0.882 0.000 0.998 56 E CA 0.500 56.530 56.400 -0.617 0.000 0.851 56 E CB -0.064 29.137 29.700 -0.832 0.000 0.795 56 E HN 0.347 nan 8.360 nan 0.000 0.492 57 F N 0.736 120.662 119.950 -0.040 0.000 2.542 57 F HA 0.236 4.761 4.527 -0.004 0.000 0.323 57 F C -1.816 173.987 175.800 0.004 0.000 1.411 57 F CA -1.859 56.115 58.000 -0.043 0.000 1.124 57 F CB 1.239 40.185 39.000 -0.091 0.000 1.331 57 F HN -0.088 nan 8.300 nan 0.000 0.560 58 P HA -0.173 nan 4.420 nan 0.000 0.218 58 P C 1.146 178.519 177.300 0.121 0.000 1.149 58 P CA 1.496 64.647 63.100 0.085 0.000 0.817 58 P CB 0.387 32.097 31.700 0.017 0.000 0.785 59 K N -0.176 120.284 120.400 0.100 0.000 2.031 59 K HA -0.119 4.199 4.320 -0.004 0.000 0.205 59 K C 2.421 179.053 176.600 0.054 0.000 1.049 59 K CA 1.371 57.705 56.287 0.078 0.000 0.939 59 K CB -0.307 32.242 32.500 0.081 0.000 0.717 59 K HN 0.069 nan 8.250 nan 0.000 0.438 60 Q N -0.237 119.574 119.800 0.019 0.000 2.167 60 Q HA -0.142 4.196 4.340 -0.004 0.000 0.202 60 Q C 1.779 177.707 176.000 -0.120 0.000 0.970 60 Q CA 1.343 57.042 55.803 -0.174 0.000 0.855 60 Q CB -0.274 28.196 28.738 -0.445 0.000 0.911 60 Q HN 0.324 nan 8.270 nan 0.000 0.438 61 Y N 0.383 120.646 120.300 -0.061 0.000 2.145 61 Y HA -0.222 4.326 4.550 -0.004 0.000 0.286 61 Y C 2.200 178.143 175.900 0.071 0.000 1.145 61 Y CA 1.432 59.549 58.100 0.028 0.000 1.148 61 Y CB -0.346 38.147 38.460 0.055 0.000 0.981 61 Y HN 0.138 nan 8.280 nan 0.000 0.507 62 A N -1.595 121.332 122.820 0.179 0.000 1.972 62 A HA -0.194 4.123 4.320 -0.004 0.000 0.219 62 A C 2.435 179.987 177.584 -0.054 0.000 1.169 62 A CA 1.862 53.939 52.037 0.068 0.000 0.635 62 A CB -1.132 17.898 19.000 0.051 0.000 0.810 62 A HN 0.447 nan 8.150 nan 0.000 0.446 63 S N -2.047 113.623 115.700 -0.049 0.000 2.368 63 S HA -0.154 4.313 4.470 -0.004 0.000 0.224 63 S C 1.847 176.357 174.600 -0.151 0.000 1.029 63 S CA 1.389 59.536 58.200 -0.089 0.000 0.988 63 S CB -0.498 62.698 63.200 -0.006 0.000 0.838 63 S HN 0.704 nan 8.310 nan 0.000 0.462 64 Y N 2.152 122.286 120.300 -0.277 0.000 2.207 64 Y HA -0.092 4.455 4.550 -0.004 0.000 0.287 64 Y C 1.999 177.724 175.900 -0.292 0.000 1.156 64 Y CA 2.082 59.986 58.100 -0.326 0.000 1.182 64 Y CB -0.444 37.778 38.460 -0.398 0.000 0.979 64 Y HN 0.349 nan 8.280 nan 0.000 0.521 65 E N -0.182 119.793 120.200 -0.375 0.000 2.268 65 E HA -0.174 4.173 4.350 -0.004 0.000 0.195 65 E C 2.015 178.379 176.600 -0.393 0.000 0.995 65 E CA 0.601 56.767 56.400 -0.390 0.000 0.836 65 E CB -0.095 29.499 29.700 -0.176 0.000 0.763 65 E HN 0.524 nan 8.360 nan 0.000 0.491 66 R N 0.725 120.939 120.500 -0.477 0.000 2.285 66 R HA -0.016 4.321 4.340 -0.004 0.000 0.213 66 R C 1.542 177.447 176.300 -0.659 0.000 1.068 66 R CA 0.352 56.002 56.100 -0.750 0.000 1.004 66 R CB -0.076 29.469 30.300 -1.258 0.000 0.873 66 R HN 0.138 nan 8.270 nan 0.000 0.467 67 N N 1.119 119.617 118.700 -0.336 0.000 2.443 67 N HA -0.132 4.606 4.740 -0.004 0.000 0.184 67 N C 0.596 176.117 175.510 0.019 0.000 1.037 67 N CA 1.003 54.039 53.050 -0.024 0.000 0.896 67 N CB -0.050 38.405 38.487 -0.054 0.000 0.959 67 N HN 0.236 nan 8.380 nan 0.000 0.442 68 D N 0.896 121.220 120.400 -0.127 0.000 2.310 68 D HA -0.102 4.535 4.640 -0.004 0.000 0.212 68 D C 0.731 177.162 176.300 0.219 0.000 0.965 68 D CA 0.495 54.492 54.000 -0.004 0.000 0.879 68 D CB -0.071 40.651 40.800 -0.129 0.000 0.921 68 D HN 0.252 nan 8.370 nan 0.000 0.510 69 E N 1.030 121.292 120.200 0.104 0.000 2.406 69 E HA -0.052 4.295 4.350 -0.004 0.000 0.258 69 E C -0.088 176.619 176.600 0.178 0.000 1.043 69 E CA 0.643 57.118 56.400 0.125 0.000 0.929 69 E CB 0.505 30.280 29.700 0.126 0.000 0.969 69 E HN -0.096 nan 8.360 nan 0.000 0.462 70 T N 2.346 116.961 114.554 0.101 0.000 3.393 70 T HA 0.100 4.447 4.350 -0.004 0.000 0.298 70 T C 0.780 175.480 174.700 -0.000 0.000 1.004 70 T CA 0.449 62.558 62.100 0.015 0.000 0.956 70 T CB -0.024 68.750 68.868 -0.156 0.000 1.182 70 T HN 0.503 nan 8.240 nan 0.000 0.497 71 T N -1.838 112.735 114.554 0.031 0.000 2.959 71 T HA 0.380 4.728 4.350 -0.004 0.000 0.254 71 T C 0.419 175.129 174.700 0.017 0.000 1.003 71 T CA -0.025 62.086 62.100 0.017 0.000 0.950 71 T CB 0.237 69.116 68.868 0.020 0.000 1.090 71 T HN 0.098 nan 8.240 nan 0.000 0.503 72 V N 3.973 123.909 119.914 0.035 0.000 2.432 72 V HA 0.490 4.608 4.120 -0.004 0.000 0.275 72 V C -0.010 176.076 176.094 -0.013 0.000 1.043 72 V CA -0.643 61.671 62.300 0.023 0.000 0.925 72 V CB 1.061 32.917 31.823 0.057 0.000 0.985 72 V HN 0.439 nan 8.190 nan 0.000 0.466 73 M N 4.099 123.672 119.600 -0.045 0.000 2.409 73 M HA 0.459 4.937 4.480 -0.004 0.000 0.329 73 M C 0.428 176.692 176.300 -0.061 0.000 1.180 73 M CA -0.166 55.075 55.300 -0.099 0.000 1.053 73 M CB 1.755 34.243 32.600 -0.187 0.000 1.586 73 M HN 0.866 nan 8.290 nan 0.000 0.461 74 T N -1.949 112.567 114.554 -0.063 0.000 2.876 74 T HA 0.366 4.714 4.350 -0.004 0.000 0.277 74 T C 0.987 175.681 174.700 -0.010 0.000 0.997 74 T CA -0.454 61.626 62.100 -0.033 0.000 0.966 74 T CB 1.120 69.969 68.868 -0.031 0.000 1.312 74 T HN 0.595 nan 8.240 nan 0.000 0.598 75 E N -0.245 119.946 120.200 -0.014 0.000 2.070 75 E HA -0.135 4.213 4.350 -0.004 0.000 0.197 75 E C 1.262 177.756 176.600 -0.178 0.000 1.004 75 E CA 1.924 58.270 56.400 -0.089 0.000 0.805 75 E CB -0.449 29.172 29.700 -0.132 0.000 0.744 75 E HN 0.766 nan 8.360 nan 0.000 0.451 76 Y N -1.221 119.110 120.300 0.052 0.000 2.535 76 Y HA 0.280 4.828 4.550 -0.004 0.000 0.264 76 Y C 0.870 176.810 175.900 0.066 0.000 1.087 76 Y CA -0.174 57.941 58.100 0.025 0.000 1.285 76 Y CB 0.648 39.031 38.460 -0.128 0.000 1.200 76 Y HN -0.193 nan 8.280 nan 0.000 0.514 77 K N -0.380 120.102 120.400 0.137 0.000 2.158 77 K HA 0.816 5.134 4.320 -0.004 0.000 0.243 77 K C 0.095 176.691 176.600 -0.006 0.000 1.079 77 K CA -0.064 56.276 56.287 0.087 0.000 0.920 77 K CB 0.998 33.548 32.500 0.084 0.000 1.400 77 K HN 0.169 nan 8.250 nan 0.000 0.561 78 G N -0.548 108.253 108.800 0.000 0.000 2.346 78 G HA2 -0.036 3.922 3.960 -0.004 0.000 0.294 78 G HA3 -0.036 3.922 3.960 -0.004 0.000 0.294 78 G C -0.452 174.449 174.900 0.000 0.000 1.294 78 G CA -0.248 44.838 45.100 -0.024 0.000 0.962 78 G HN 0.254 nan 8.290 nan 0.000 0.508 79 S N -1.010 114.692 115.700 0.004 0.000 2.559 79 S HA 0.314 4.781 4.470 -0.004 0.000 0.226 79 S C 0.678 175.269 174.600 -0.015 0.000 1.000 79 S CA 0.257 58.467 58.200 0.017 0.000 0.948 79 S CB 0.667 63.907 63.200 0.066 0.000 0.870 79 S HN 0.791 nan 8.310 nan 0.000 0.497 80 V N 5.225 125.138 119.914 -0.002 0.000 2.470 80 V HA 0.207 4.324 4.120 -0.004 0.000 0.276 80 V C -2.146 173.969 176.094 0.035 0.000 1.040 80 V CA -1.526 60.781 62.300 0.012 0.000 1.008 80 V CB 0.529 32.368 31.823 0.026 0.000 0.990 80 V HN 0.133 nan 8.190 nan 0.000 0.477 81 P HA 0.164 nan 4.420 nan 0.000 0.220 81 P C -0.216 177.038 177.300 -0.076 0.000 1.806 81 P CA -0.362 62.672 63.100 -0.110 0.000 0.976 81 P CB -0.508 31.121 31.700 -0.119 0.000 1.952 82 F N -0.699 119.221 119.950 -0.049 0.000 2.440 82 F HA 0.332 4.856 4.527 -0.004 0.000 0.323 82 F C 0.463 176.270 175.800 0.012 0.000 1.192 82 F CA -0.902 57.093 58.000 -0.008 0.000 1.252 82 F CB -0.114 38.889 39.000 0.005 0.000 1.214 82 F HN -0.131 nan 8.300 nan 0.000 0.578 83 N N 2.521 121.334 118.700 0.188 0.000 2.420 83 N HA 0.024 4.761 4.740 -0.004 0.000 0.262 83 N C 0.542 176.166 175.510 0.189 0.000 1.144 83 N CA -0.137 52.981 53.050 0.114 0.000 0.952 83 N CB 1.257 39.853 38.487 0.182 0.000 1.081 83 N HN 0.664 nan 8.380 nan 0.000 0.480 84 K N 1.336 121.725 120.400 -0.019 0.000 2.283 84 K HA -0.110 4.207 4.320 -0.004 0.000 0.202 84 K C 1.262 178.065 176.600 0.339 0.000 1.048 84 K CA 0.788 57.130 56.287 0.091 0.000 0.948 84 K CB 0.106 32.505 32.500 -0.168 0.000 0.742 84 K HN 0.557 nan 8.250 nan 0.000 0.458 85 N N 0.639 119.523 118.700 0.307 0.000 2.412 85 N HA -0.105 4.633 4.740 -0.004 0.000 0.184 85 N C -0.236 175.398 175.510 0.205 0.000 1.101 85 N CA 0.527 53.726 53.050 0.249 0.000 0.881 85 N CB 0.176 38.801 38.487 0.231 0.000 0.969 85 N HN -0.055 nan 8.380 nan 0.000 0.459 86 D N 1.582 122.132 120.400 0.251 0.000 2.443 86 D HA 0.080 4.718 4.640 -0.004 0.000 0.221 86 D C -0.127 176.266 176.300 0.156 0.000 1.097 86 D CA -0.428 53.684 54.000 0.188 0.000 0.865 86 D CB 0.313 41.230 40.800 0.195 0.000 1.034 86 D HN 0.257 nan 8.370 nan 0.000 0.511 87 N N 3.054 121.803 118.700 0.083 0.000 2.238 87 N HA -0.006 4.731 4.740 -0.004 0.000 0.222 87 N C 0.539 176.033 175.510 -0.026 0.000 1.133 87 N CA -0.183 52.874 53.050 0.013 0.000 0.854 87 N CB 0.515 39.011 38.487 0.015 0.000 1.041 87 N HN 0.170 nan 8.380 nan 0.000 0.510 88 V N -0.061 119.854 119.914 0.002 0.000 2.599 88 V HA 0.125 4.242 4.120 -0.004 0.000 0.237 88 V C 0.634 176.723 176.094 -0.008 0.000 1.081 88 V CA 0.448 62.744 62.300 -0.007 0.000 1.107 88 V CB -0.318 31.512 31.823 0.011 0.000 0.808 88 V HN 0.280 nan 8.190 nan 0.000 0.486 89 N N 1.648 120.359 118.700 0.017 0.000 2.483 89 N HA 0.272 5.009 4.740 -0.004 0.000 0.269 89 N C -2.465 173.045 175.510 -0.001 0.000 1.209 89 N CA -1.011 52.049 53.050 0.017 0.000 0.969 89 N CB 0.411 38.925 38.487 0.044 0.000 1.173 89 N HN 0.229 nan 8.380 nan 0.000 0.475 90 P HA 0.170 nan 4.420 nan 0.000 0.276 90 P C 0.087 177.394 177.300 0.012 0.000 1.261 90 P CA -0.399 62.692 63.100 -0.015 0.000 0.800 90 P CB 0.820 32.511 31.700 -0.016 0.000 1.066 91 L N 1.601 122.831 121.223 0.012 0.000 2.514 91 L HA 0.015 4.353 4.340 -0.004 0.000 0.280 91 L C -0.802 176.088 176.870 0.032 0.000 1.223 91 L CA -0.726 54.132 54.840 0.029 0.000 0.864 91 L CB -0.376 41.693 42.059 0.017 0.000 1.118 91 L HN 0.410 nan 8.230 nan 0.000 0.494 92 P HA 0.109 nan 4.420 nan 0.000 0.258 92 P C 0.497 177.877 177.300 0.133 0.000 1.416 92 P CA 0.130 63.278 63.100 0.080 0.000 0.927 92 P CB 0.520 32.250 31.700 0.050 0.000 1.444 93 E N 0.029 120.299 120.200 0.116 0.000 2.086 93 E HA 0.137 4.485 4.350 -0.004 0.000 0.190 93 E C 1.043 177.767 176.600 0.207 0.000 0.975 93 E CA 0.619 57.102 56.400 0.140 0.000 0.813 93 E CB 0.131 29.890 29.700 0.098 0.000 0.768 93 E HN 0.274 nan 8.360 nan 0.000 0.457 94 G N -1.345 107.550 108.800 0.159 0.000 2.949 94 G HA2 0.506 4.463 3.960 -0.004 0.000 0.285 94 G HA3 0.506 4.463 3.960 -0.004 0.000 0.285 94 G C -1.954 172.923 174.900 -0.039 0.000 1.395 94 G CA -0.509 44.682 45.100 0.152 0.000 0.901 94 G HN 0.138 nan 8.290 nan 0.000 0.519 95 Y N -0.806 119.274 120.300 -0.366 0.000 2.609 95 Y HA 0.359 4.907 4.550 -0.004 0.000 0.336 95 Y C 1.774 177.449 175.900 -0.376 0.000 1.129 95 Y CA -0.977 56.769 58.100 -0.590 0.000 1.040 95 Y CB 1.599 39.234 38.460 -1.376 0.000 1.310 95 Y HN 0.637 nan 8.280 nan 0.000 0.460 96 R N 0.533 120.342 120.500 -1.151 0.000 2.120 96 R HA -0.080 4.258 4.340 -0.004 0.000 0.234 96 R C -0.737 175.109 176.300 -0.757 0.000 1.123 96 R CA 1.594 57.135 56.100 -0.931 0.000 0.975 96 R CB -0.556 29.094 30.300 -1.082 0.000 0.866 96 R HN 0.631 nan 8.270 nan 0.000 0.446 97 H N 0.401 119.122 119.070 -0.581 0.000 2.690 97 H HA 0.622 5.175 4.556 -0.004 0.000 0.280 97 H C -0.473 174.993 175.328 0.230 0.000 1.138 97 H CA -0.372 55.563 56.048 -0.187 0.000 1.241 97 H CB 1.461 30.880 29.762 -0.572 0.000 1.394 97 H HN 0.389 nan 8.280 nan 0.000 0.489 98 A N 2.473 125.584 122.820 0.485 0.000 2.486 98 A HA 0.522 4.839 4.320 -0.004 0.000 0.289 98 A C -0.935 176.923 177.584 0.456 0.000 1.176 98 A CA -1.043 51.321 52.037 0.546 0.000 0.757 98 A CB 1.516 20.745 19.000 0.382 0.000 1.337 98 A HN 0.678 nan 8.150 nan 0.000 0.423 99 Q N 0.875 120.870 119.800 0.326 0.000 2.508 99 Q HA 0.289 4.627 4.340 -0.004 0.000 0.247 99 Q C -2.026 174.009 176.000 0.059 0.000 1.047 99 Q CA -1.889 53.988 55.803 0.125 0.000 0.783 99 Q CB 1.680 30.465 28.738 0.079 0.000 1.172 99 Q HN 0.488 nan 8.270 nan 0.000 0.515 100 P HA -0.237 nan 4.420 nan 0.000 0.218 100 P C 0.213 177.426 177.300 -0.143 0.000 1.146 100 P CA 1.480 64.513 63.100 -0.111 0.000 0.813 100 P CB 0.151 31.696 31.700 -0.257 0.000 0.778 101 Y N -1.239 118.993 120.300 -0.113 0.000 2.466 101 Y HA 0.145 4.693 4.550 -0.003 0.000 0.272 101 Y C 2.363 178.140 175.900 -0.205 0.000 1.169 101 Y CA -0.546 57.457 58.100 -0.162 0.000 1.285 101 Y CB -0.262 38.069 38.460 -0.216 0.000 1.078 101 Y HN -0.193 nan 8.280 nan 0.000 0.523 102 L N 0.008 121.185 121.223 -0.077 0.000 1.989 102 L HA -0.302 4.036 4.340 -0.004 0.000 0.211 102 L C 2.173 178.929 176.870 -0.191 0.000 1.071 102 L CA 1.704 56.329 54.840 -0.359 0.000 0.749 102 L CB -0.448 41.477 42.059 -0.223 0.000 0.890 102 L HN 0.193 nan 8.230 nan 0.000 0.431 103 K N 0.026 120.489 120.400 0.105 0.000 2.152 103 K HA -0.184 4.134 4.320 -0.004 0.000 0.206 103 K C 1.798 178.529 176.600 0.218 0.000 1.048 103 K CA 1.788 58.206 56.287 0.217 0.000 0.933 103 K CB -0.282 32.349 32.500 0.219 0.000 0.721 103 K HN 0.346 nan 8.250 nan 0.000 0.447 104 N N 0.818 119.625 118.700 0.177 0.000 2.142 104 N HA -0.110 4.628 4.740 -0.004 0.000 0.186 104 N C 1.608 177.384 175.510 0.443 0.000 1.023 104 N CA 0.973 54.187 53.050 0.273 0.000 0.852 104 N CB -0.096 38.423 38.487 0.053 0.000 0.998 104 N HN 0.064 nan 8.380 nan 0.000 0.424 105 L N -1.190 120.150 121.223 0.196 0.000 2.313 105 L HA 0.020 4.357 4.340 -0.004 0.000 0.214 105 L C 0.661 177.796 176.870 0.441 0.000 1.119 105 L CA 0.422 55.383 54.840 0.202 0.000 0.809 105 L CB 0.004 42.100 42.059 0.062 0.000 0.933 105 L HN 0.334 nan 8.230 nan 0.000 0.449 106 W N -0.004 121.532 121.300 0.392 0.000 3.015 106 W HA 0.307 4.964 4.660 -0.005 0.000 0.429 106 W C 0.026 176.577 176.519 0.054 0.000 0.976 106 W CA -1.578 55.890 57.345 0.205 0.000 2.086 106 W CB -0.540 28.956 29.460 0.060 0.000 1.125 106 W HN -0.079 nan 8.180 nan 0.000 0.721 107 L N 1.624 123.009 121.223 0.271 0.000 2.559 107 L HA 0.304 4.641 4.340 -0.004 0.000 0.274 107 L C 1.400 178.260 176.870 -0.017 0.000 1.205 107 L CA 2.160 57.021 54.840 0.034 0.000 0.907 107 L CB 0.285 42.277 42.059 -0.113 0.000 1.153 107 L HN 0.468 nan 8.230 nan 0.000 0.490 108 G N 2.345 111.120 108.800 -0.042 0.000 2.157 108 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.248 108 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.248 108 G C -0.357 174.464 174.900 -0.132 0.000 0.979 108 G CA 0.179 45.278 45.100 -0.002 0.000 0.650 108 G HN 0.697 nan 8.290 nan 0.000 0.529 109 Y N 0.019 119.973 120.300 -0.577 0.000 2.485 109 Y HA 0.607 5.155 4.550 -0.004 0.000 0.345 109 Y C -1.857 173.784 175.900 -0.432 0.000 0.998 109 Y CA -2.106 55.544 58.100 -0.749 0.000 1.059 109 Y CB 2.067 39.569 38.460 -1.597 0.000 1.234 109 Y HN -0.058 nan 8.280 nan 0.000 0.461 110 P HA -0.160 nan 4.420 nan 0.000 0.220 110 P C 1.064 178.200 177.300 -0.273 0.000 1.144 110 P CA 1.635 64.515 63.100 -0.365 0.000 0.800 110 P CB -0.005 31.448 31.700 -0.412 0.000 0.772 111 F N -0.621 119.083 119.950 -0.410 0.000 2.451 111 F HA -0.079 4.446 4.527 -0.004 0.000 0.299 111 F C 2.138 177.989 175.800 0.084 0.000 1.101 111 F CA 0.962 58.840 58.000 -0.204 0.000 1.436 111 F CB -1.035 37.598 39.000 -0.612 0.000 1.074 111 F HN -0.051 nan 8.300 nan 0.000 0.553 112 M N -2.209 117.451 119.600 0.100 0.000 2.557 112 M HA -0.125 4.352 4.480 -0.004 0.000 0.259 112 M C 1.116 177.396 176.300 -0.033 0.000 1.086 112 M CA 1.726 57.062 55.300 0.059 0.000 1.096 112 M CB -0.822 31.740 32.600 -0.063 0.000 1.424 112 M HN 0.149 nan 8.290 nan 0.000 0.488 113 Y N 0.472 120.825 120.300 0.088 0.000 2.301 113 Y HA 0.305 4.852 4.550 -0.004 0.000 0.295 113 Y C 0.709 176.641 175.900 0.054 0.000 1.119 113 Y CA 0.204 58.327 58.100 0.038 0.000 1.162 113 Y CB 0.432 38.871 38.460 -0.036 0.000 1.046 113 Y HN 0.325 nan 8.280 nan 0.000 0.538 114 E N -0.976 119.339 120.200 0.192 0.000 2.381 114 E HA 0.205 4.552 4.350 -0.004 0.000 0.286 114 E C -2.267 174.448 176.600 0.192 0.000 0.960 114 E CA -0.710 55.787 56.400 0.161 0.000 0.793 114 E CB 1.799 31.543 29.700 0.073 0.000 1.225 114 E HN -0.016 nan 8.360 nan 0.000 0.420 115 Y N 3.663 124.020 120.300 0.095 0.000 2.278 115 Y HA 0.435 4.983 4.550 -0.004 0.000 0.328 115 Y C -1.766 174.201 175.900 0.112 0.000 1.166 115 Y CA -0.534 57.643 58.100 0.129 0.000 1.211 115 Y CB 0.728 39.417 38.460 0.381 0.000 1.167 115 Y HN 0.522 nan 8.280 nan 0.000 0.434 116 R N 2.301 122.667 120.500 -0.224 0.000 2.720 116 R HA 0.421 4.758 4.340 -0.004 0.000 0.272 116 R C -0.738 175.270 176.300 -0.487 0.000 0.991 116 R CA -1.287 54.606 56.100 -0.344 0.000 1.010 116 R CB 1.169 31.380 30.300 -0.148 0.000 1.141 116 R HN 0.622 nan 8.270 nan 0.000 0.494 117 E N 1.584 121.413 120.200 -0.619 0.000 2.480 117 E HA 0.083 4.430 4.350 -0.004 0.000 0.258 117 E C -0.857 175.615 176.600 -0.213 0.000 0.984 117 E CA 0.096 56.199 56.400 -0.495 0.000 0.930 117 E CB 0.614 29.872 29.700 -0.737 0.000 0.936 117 E HN 0.570 nan 8.360 nan 0.000 0.466 118 A N 5.372 128.143 122.820 -0.081 0.000 2.498 118 A HA 0.406 4.724 4.320 -0.004 0.000 0.239 118 A C 0.306 177.898 177.584 0.014 0.000 1.068 118 A CA 0.350 52.396 52.037 0.014 0.000 0.766 118 A CB 0.136 19.189 19.000 0.087 0.000 1.003 118 A HN 0.823 nan 8.150 nan 0.000 0.497 119 R N 1.344 121.870 120.500 0.043 0.000 3.212 119 R HA 0.714 5.051 4.340 -0.004 0.000 0.240 119 R C 0.479 176.866 176.300 0.144 0.000 1.470 119 R CA -0.374 55.764 56.100 0.062 0.000 1.041 119 R CB 0.019 30.312 30.300 -0.012 0.000 1.494 119 R HN 0.823 nan 8.270 nan 0.000 0.502 120 G N -0.474 108.465 108.800 0.233 0.000 2.484 120 G HA2 0.028 3.985 3.960 -0.004 0.000 0.235 120 G HA3 0.028 3.985 3.960 -0.004 0.000 0.235 120 G C 0.024 175.087 174.900 0.272 0.000 1.282 120 G CA -0.215 45.030 45.100 0.241 0.000 0.857 120 G HN 0.722 nan 8.290 nan 0.000 0.571 121 H N 0.290 119.509 119.070 0.248 0.000 2.426 121 H HA -0.189 4.364 4.556 -0.004 0.000 0.298 121 H C 2.843 178.231 175.328 0.100 0.000 1.107 121 H CA 1.675 57.832 56.048 0.182 0.000 1.298 121 H CB 0.211 30.120 29.762 0.245 0.000 1.377 121 H HN 0.655 nan 8.280 nan 0.000 0.519 122 T N -1.340 113.248 114.554 0.057 0.000 2.897 122 T HA -0.224 4.124 4.350 -0.004 0.000 0.271 122 T C 1.202 175.779 174.700 -0.205 0.000 1.084 122 T CA 1.195 63.180 62.100 -0.191 0.000 1.123 122 T CB -0.399 68.162 68.868 -0.512 0.000 0.865 122 T HN 0.408 nan 8.240 nan 0.000 0.496 123 Y N 0.764 121.112 120.300 0.080 0.000 2.457 123 Y HA 0.666 5.213 4.550 -0.004 0.000 0.263 123 Y C 2.532 178.496 175.900 0.106 0.000 1.164 123 Y CA -0.642 57.506 58.100 0.080 0.000 1.274 123 Y CB -0.496 37.999 38.460 0.059 0.000 1.097 123 Y HN 0.280 nan 8.280 nan 0.000 0.523 124 A N 0.664 123.624 122.820 0.234 0.000 1.892 124 A HA -0.204 4.113 4.320 -0.004 0.000 0.218 124 A C 2.125 179.816 177.584 0.179 0.000 1.188 124 A CA 2.009 54.154 52.037 0.180 0.000 0.631 124 A CB -0.755 18.311 19.000 0.110 0.000 0.822 124 A HN 0.494 nan 8.150 nan 0.000 0.447 125 I N -1.153 119.530 120.570 0.188 0.000 2.333 125 I HA -0.222 3.945 4.170 -0.004 0.000 0.246 125 I C 2.772 179.058 176.117 0.283 0.000 1.106 125 I CA 1.389 62.837 61.300 0.246 0.000 1.411 125 I CB -0.395 37.773 38.000 0.280 0.000 1.082 125 I HN 0.522 nan 8.210 nan 0.000 0.420 126 Q N 1.045 120.991 119.800 0.243 0.000 2.112 126 Q HA -0.271 4.067 4.340 -0.004 0.000 0.206 126 Q C 1.534 177.668 176.000 0.224 0.000 0.987 126 Q CA 2.044 57.984 55.803 0.229 0.000 0.858 126 Q CB 0.054 28.933 28.738 0.234 0.000 0.905 126 Q HN 0.449 nan 8.270 nan 0.000 0.420 127 D N -0.465 120.072 120.400 0.229 0.000 2.183 127 D HA -0.106 4.532 4.640 -0.004 0.000 0.203 127 D C 1.494 177.915 176.300 0.202 0.000 0.969 127 D CA 0.557 54.675 54.000 0.197 0.000 0.842 127 D CB -0.291 40.607 40.800 0.164 0.000 0.957 127 D HN 0.243 nan 8.370 nan 0.000 0.484 128 F N 1.293 121.261 119.950 0.029 0.000 2.134 128 F HA -0.062 4.462 4.527 -0.004 0.000 0.299 128 F C 1.977 177.722 175.800 -0.092 0.000 1.097 128 F CA 1.075 59.029 58.000 -0.077 0.000 1.264 128 F CB -0.148 38.759 39.000 -0.155 0.000 1.001 128 F HN -0.131 nan 8.300 nan 0.000 0.479 129 L N -0.870 120.407 121.223 0.091 0.000 2.552 129 L HA -0.110 4.227 4.340 -0.004 0.000 0.227 129 L C 1.719 178.601 176.870 0.019 0.000 1.146 129 L CA 0.931 55.778 54.840 0.011 0.000 0.858 129 L CB -0.673 41.481 42.059 0.158 0.000 0.969 129 L HN 0.262 nan 8.230 nan 0.000 0.451 130 H N -0.655 118.391 119.070 -0.040 0.000 2.654 130 H HA 0.196 4.750 4.556 -0.004 0.000 0.264 130 H C 0.670 175.959 175.328 -0.066 0.000 0.954 130 H CA -0.458 55.572 56.048 -0.030 0.000 1.199 130 H CB 0.565 30.335 29.762 0.013 0.000 1.446 130 H HN 0.066 nan 8.280 nan 0.000 0.516 131 I N 1.272 121.745 120.570 -0.163 0.000 2.648 131 I HA -0.048 4.119 4.170 -0.004 0.000 0.284 131 I C 1.013 176.981 176.117 -0.250 0.000 1.153 131 I CA 0.424 61.603 61.300 -0.202 0.000 1.426 131 I CB 0.876 38.774 38.000 -0.171 0.000 1.381 131 I HN 0.274 nan 8.210 nan 0.000 0.571 132 D N 4.547 124.833 120.400 -0.189 0.000 2.355 132 D HA -0.009 4.628 4.640 -0.004 0.000 0.218 132 D C 1.808 178.034 176.300 -0.123 0.000 1.004 132 D CA 0.824 54.737 54.000 -0.145 0.000 0.880 132 D CB 0.274 41.028 40.800 -0.077 0.000 0.911 132 D HN 0.475 nan 8.370 nan 0.000 0.528 133 R N -0.145 120.277 120.500 -0.131 0.000 2.105 133 R HA -0.038 4.299 4.340 -0.004 0.000 0.239 133 R C 0.502 176.699 176.300 -0.171 0.000 1.135 133 R CA 0.638 56.654 56.100 -0.141 0.000 0.967 133 R CB -0.243 29.872 30.300 -0.308 0.000 0.861 133 R HN 0.278 nan 8.270 nan 0.000 0.442 134 I N 2.414 122.835 120.570 -0.249 0.000 2.416 134 I HA -0.027 4.140 4.170 -0.004 0.000 0.288 134 I C 0.401 176.412 176.117 -0.177 0.000 1.051 134 I CA -0.466 60.687 61.300 -0.246 0.000 1.375 134 I CB 0.511 38.278 38.000 -0.389 0.000 1.407 134 I HN -0.035 nan 8.210 nan 0.000 0.516 135 N N 6.063 124.694 118.700 -0.114 0.000 2.429 135 N HA 0.003 4.740 4.740 -0.004 0.000 0.271 135 N C 0.572 176.069 175.510 -0.021 0.000 1.272 135 N CA 0.497 53.521 53.050 -0.043 0.000 0.921 135 N CB 0.370 38.855 38.487 -0.005 0.000 1.128 135 N HN 0.424 nan 8.380 nan 0.000 0.481 136 R N 2.742 123.206 120.500 -0.061 0.000 2.359 136 R HA 0.077 4.415 4.340 -0.004 0.000 0.231 136 R C 0.129 176.260 176.300 -0.281 0.000 0.913 136 R CA 0.314 56.342 56.100 -0.120 0.000 1.075 136 R CB 0.319 30.469 30.300 -0.250 0.000 1.087 136 R HN 0.580 nan 8.270 nan 0.000 0.515 137 Y N -0.454 119.842 120.300 -0.006 0.000 2.507 137 Y HA 0.441 4.988 4.550 -0.004 0.000 0.254 137 Y C 0.663 176.552 175.900 -0.018 0.000 1.171 137 Y CA -0.483 57.598 58.100 -0.032 0.000 1.238 137 Y CB 0.860 39.275 38.460 -0.075 0.000 1.148 137 Y HN -0.007 nan 8.280 nan 0.000 0.525 138 A N -0.751 122.134 122.820 0.109 0.000 2.583 138 A HA 0.528 4.845 4.320 -0.004 0.000 0.289 138 A C 0.577 178.229 177.584 0.113 0.000 1.151 138 A CA -0.611 51.474 52.037 0.080 0.000 0.695 138 A CB 1.046 20.087 19.000 0.069 0.000 1.290 138 A HN -0.021 nan 8.150 nan 0.000 0.419 139 E N 0.693 120.946 120.200 0.088 0.000 2.031 139 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 139 E C -0.050 176.646 176.600 0.159 0.000 0.994 139 E CA 1.034 57.519 56.400 0.141 0.000 0.800 139 E CB -0.157 29.585 29.700 0.070 0.000 0.752 139 E HN 0.380 nan 8.360 nan 0.000 0.447 140 K N 0.875 121.326 120.400 0.086 0.000 2.379 140 K HA 0.141 4.458 4.320 -0.004 0.000 0.284 140 K C 1.164 177.790 176.600 0.042 0.000 1.044 140 K CA 0.158 56.478 56.287 0.054 0.000 0.974 140 K CB 0.890 33.411 32.500 0.035 0.000 0.962 140 K HN 0.130 nan 8.250 nan 0.000 0.474 141 G N 1.270 110.076 108.800 0.009 0.000 2.534 141 G HA2 -0.049 3.908 3.960 -0.004 0.000 0.217 141 G HA3 -0.049 3.908 3.960 -0.004 0.000 0.217 141 G C 1.009 175.891 174.900 -0.030 0.000 1.128 141 G CA 0.663 45.740 45.100 -0.037 0.000 0.784 141 G HN 0.815 nan 8.290 nan 0.000 0.542 142 G N -1.134 107.666 108.800 -0.001 0.000 2.179 142 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.260 142 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.260 142 G C 0.234 175.148 174.900 0.024 0.000 0.977 142 G CA 0.532 45.640 45.100 0.013 0.000 0.641 142 G HN 0.542 nan 8.290 nan 0.000 0.533 143 L N 1.580 122.811 121.223 0.013 0.000 2.354 143 L HA 0.570 4.908 4.340 -0.004 0.000 0.269 143 L C -1.926 174.972 176.870 0.046 0.000 1.005 143 L CA -2.574 52.297 54.840 0.052 0.000 0.819 143 L CB 2.468 44.544 42.059 0.029 0.000 1.311 143 L HN -0.104 nan 8.230 nan 0.000 0.423 144 P HA 0.077 nan 4.420 nan 0.000 0.274 144 P C -0.024 177.268 177.300 -0.014 0.000 1.246 144 P CA -0.365 62.722 63.100 -0.021 0.000 0.795 144 P CB 1.018 32.648 31.700 -0.117 0.000 1.006 145 A N 1.301 124.081 122.820 -0.067 0.000 2.121 145 A HA -0.100 4.218 4.320 -0.004 0.000 0.218 145 A C 1.920 179.573 177.584 0.115 0.000 1.154 145 A CA 1.708 53.715 52.037 -0.050 0.000 0.679 145 A CB -1.829 16.790 19.000 -0.635 0.000 0.795 145 A HN 0.593 nan 8.150 nan 0.000 0.458 146 T N -0.522 114.084 114.554 0.087 0.000 2.778 146 T HA -0.250 4.097 4.350 -0.004 0.000 0.269 146 T C 1.712 176.529 174.700 0.194 0.000 1.050 146 T CA 1.562 63.789 62.100 0.211 0.000 1.137 146 T CB -0.931 67.642 68.868 -0.492 0.000 0.860 146 T HN 0.613 nan 8.240 nan 0.000 0.468 147 C N 0.012 119.414 119.300 0.170 0.000 2.401 147 C HA -0.104 4.354 4.460 -0.004 0.000 0.286 147 C C 2.168 177.164 174.990 0.009 0.000 1.332 147 C CA -0.165 58.996 59.018 0.239 0.000 1.795 147 C CB -1.738 26.181 27.740 0.298 0.000 1.922 147 C HN 0.723 nan 8.230 nan 0.000 0.520 148 W N 0.753 122.127 121.300 0.123 0.000 2.800 148 W HA 0.029 4.686 4.660 -0.004 0.000 0.249 148 W C 2.203 178.720 176.519 -0.004 0.000 1.294 148 W CA 0.539 57.873 57.345 -0.018 0.000 1.402 148 W CB -0.659 28.945 29.460 0.241 0.000 1.126 148 W HN 0.354 nan 8.180 nan 0.000 0.652 149 N N -0.051 118.823 118.700 0.290 0.000 2.091 149 N HA -0.194 4.544 4.740 -0.004 0.000 0.193 149 N C 0.643 176.182 175.510 0.047 0.000 1.021 149 N CA 1.732 54.907 53.050 0.208 0.000 0.862 149 N CB -0.324 38.304 38.487 0.235 0.000 1.018 149 N HN -0.036 nan 8.380 nan 0.000 0.429 150 C N -0.237 119.047 119.300 -0.027 0.000 2.638 150 C HA 0.429 4.886 4.460 -0.004 0.000 0.282 150 C C 1.011 175.910 174.990 -0.151 0.000 1.473 150 C CA -0.731 58.224 59.018 -0.106 0.000 1.781 150 C CB -0.384 27.274 27.740 -0.137 0.000 2.780 150 C HN 0.274 nan 8.230 nan 0.000 0.531 151 K N 0.337 120.660 120.400 -0.129 0.000 2.425 151 K HA 0.206 4.523 4.320 -0.004 0.000 0.201 151 K C 0.446 177.016 176.600 -0.051 0.000 1.128 151 K CA 0.589 56.789 56.287 -0.145 0.000 1.000 151 K CB 0.922 33.210 32.500 -0.353 0.000 0.961 151 K HN 0.379 nan 8.250 nan 0.000 0.555 152 T N 1.199 115.719 114.554 -0.057 0.000 3.159 152 T HA 0.236 4.583 4.350 -0.004 0.000 0.343 152 T C -2.702 171.872 174.700 -0.211 0.000 1.364 152 T CA -1.191 60.851 62.100 -0.098 0.000 1.102 152 T CB 1.781 70.594 68.868 -0.092 0.000 1.263 152 T HN -0.223 nan 8.240 nan 0.000 0.477 153 P HA 0.100 nan 4.420 nan 0.000 0.234 153 P C 1.012 178.049 177.300 -0.439 0.000 1.167 153 P CA 0.337 63.281 63.100 -0.261 0.000 0.763 153 P CB 0.228 31.828 31.700 -0.167 0.000 0.835 154 K N -0.416 119.583 120.400 -0.668 0.000 2.442 154 K HA -0.023 4.294 4.320 -0.004 0.000 0.198 154 K C 1.982 177.823 176.600 -1.265 0.000 1.044 154 K CA 0.794 56.386 56.287 -1.158 0.000 0.948 154 K CB -0.679 30.792 32.500 -1.715 0.000 0.762 154 K HN -0.048 nan 8.250 nan 0.000 0.472 155 M N -0.395 118.735 119.600 -0.784 0.000 2.149 155 M HA -0.166 4.312 4.480 -0.004 0.000 0.261 155 M C 1.836 177.831 176.300 -0.507 0.000 1.064 155 M CA 1.656 56.615 55.300 -0.567 0.000 1.102 155 M CB -0.573 31.829 32.600 -0.330 0.000 1.369 155 M HN 0.272 nan 8.290 nan 0.000 0.408 156 M N -0.499 118.855 119.600 -0.408 0.000 2.067 156 M HA -0.214 4.264 4.480 -0.004 0.000 0.260 156 M C 1.954 178.078 176.300 -0.295 0.000 1.069 156 M CA 1.649 56.770 55.300 -0.299 0.000 1.117 156 M CB -0.562 31.905 32.600 -0.222 0.000 1.334 156 M HN 0.247 nan 8.290 nan 0.000 0.407 157 E N -0.345 119.644 120.200 -0.352 0.000 2.049 157 E HA -0.227 4.121 4.350 -0.004 0.000 0.198 157 E C 1.912 178.425 176.600 -0.146 0.000 1.007 157 E CA 1.450 57.692 56.400 -0.264 0.000 0.809 157 E CB -0.214 29.272 29.700 -0.357 0.000 0.749 157 E HN 0.564 nan 8.360 nan 0.000 0.450 158 W N 0.322 121.390 121.300 -0.386 0.000 2.388 158 W HA -0.069 4.589 4.660 -0.004 0.000 0.294 158 W C 2.190 178.376 176.519 -0.556 0.000 1.212 158 W CA 0.357 57.430 57.345 -0.453 0.000 1.271 158 W CB -0.950 28.064 29.460 -0.743 0.000 1.126 158 W HN -0.044 nan 8.180 nan 0.000 0.535 159 V N 0.319 119.939 119.914 -0.490 0.000 2.488 159 V HA -0.205 3.913 4.120 -0.004 0.000 0.246 159 V C 2.398 178.363 176.094 -0.213 0.000 1.046 159 V CA 1.703 63.715 62.300 -0.479 0.000 1.053 159 V CB -0.623 30.863 31.823 -0.562 0.000 0.679 159 V HN 0.053 nan 8.190 nan 0.000 0.458 160 K N 0.163 120.466 120.400 -0.162 0.000 2.063 160 K HA -0.256 4.062 4.320 -0.004 0.000 0.208 160 K C 2.224 178.795 176.600 -0.049 0.000 1.048 160 K CA 1.978 58.211 56.287 -0.090 0.000 0.928 160 K CB -0.093 32.356 32.500 -0.084 0.000 0.713 160 K HN 0.522 nan 8.250 nan 0.000 0.442 161 E N -0.439 119.746 120.200 -0.025 0.000 2.047 161 E HA -0.104 4.244 4.350 -0.004 0.000 0.191 161 E C 1.365 177.979 176.600 0.023 0.000 0.987 161 E CA 1.347 57.759 56.400 0.020 0.000 0.799 161 E CB 0.175 29.921 29.700 0.077 0.000 0.752 161 E HN 0.208 nan 8.360 nan 0.000 0.449 162 S N -0.906 114.808 115.700 0.024 0.000 2.505 162 S HA 0.238 4.706 4.470 -0.004 0.000 0.216 162 S C 0.779 175.380 174.600 0.002 0.000 1.018 162 S CA 0.323 58.545 58.200 0.037 0.000 0.911 162 S CB 0.984 64.252 63.200 0.113 0.000 0.818 162 S HN 0.582 nan 8.310 nan 0.000 0.497 163 G N 2.697 111.468 108.800 -0.048 0.000 2.596 163 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.295 163 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.295 163 G C 0.202 175.087 174.900 -0.024 0.000 1.240 163 G CA 0.609 45.688 45.100 -0.035 0.000 0.985 163 G HN 0.339 nan 8.290 nan 0.000 0.555 164 D N 0.969 121.418 120.400 0.082 0.000 2.221 164 D HA 0.016 4.653 4.640 -0.004 0.000 0.204 164 D C 2.438 178.845 176.300 0.179 0.000 0.982 164 D CA 1.834 55.958 54.000 0.207 0.000 0.857 164 D CB -0.831 40.077 40.800 0.180 0.000 0.934 164 D HN 0.718 nan 8.370 nan 0.000 0.475 165 G N -0.695 108.151 108.800 0.077 0.000 2.920 165 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.208 165 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.208 165 G C 1.224 176.125 174.900 0.001 0.000 1.159 165 G CA -0.279 44.855 45.100 0.057 0.000 0.784 165 G HN 0.229 nan 8.290 nan 0.000 0.535 166 F N 0.529 120.318 119.950 -0.268 0.000 2.102 166 F HA -0.037 4.488 4.527 -0.004 0.000 0.298 166 F C 2.205 177.828 175.800 -0.295 0.000 1.105 166 F CA 1.352 59.121 58.000 -0.386 0.000 1.239 166 F CB -0.154 38.411 39.000 -0.724 0.000 0.991 166 F HN 0.241 nan 8.300 nan 0.000 0.474 167 W N 0.361 121.684 121.300 0.038 0.000 2.338 167 W HA -0.089 4.568 4.660 -0.004 0.000 0.304 167 W C 2.423 178.809 176.519 -0.222 0.000 1.212 167 W CA 1.201 58.497 57.345 -0.081 0.000 1.264 167 W CB -0.886 28.577 29.460 0.005 0.000 1.142 167 W HN 0.087 nan 8.180 nan 0.000 0.512 168 A N -0.154 122.707 122.820 0.068 0.000 2.275 168 A HA 0.121 4.439 4.320 -0.004 0.000 0.212 168 A C 0.833 178.393 177.584 -0.039 0.000 1.201 168 A CA -0.169 51.884 52.037 0.026 0.000 0.843 168 A CB -0.441 18.605 19.000 0.077 0.000 0.873 168 A HN 0.076 nan 8.150 nan 0.000 0.492 169 K N 0.728 121.055 120.400 -0.121 0.000 2.397 169 K HA 0.069 4.387 4.320 -0.004 0.000 0.265 169 K C -0.401 176.152 176.600 -0.078 0.000 0.982 169 K CA 0.125 56.342 56.287 -0.116 0.000 0.931 169 K CB 0.285 32.694 32.500 -0.151 0.000 0.943 169 K HN 0.388 nan 8.250 nan 0.000 0.501 170 D N 0.391 120.763 120.400 -0.048 0.000 2.345 170 D HA -0.038 4.599 4.640 -0.004 0.000 0.247 170 D C 0.933 177.264 176.300 0.051 0.000 1.108 170 D CA -0.085 53.909 54.000 -0.009 0.000 0.894 170 D CB 1.260 42.052 40.800 -0.014 0.000 1.203 170 D HN 0.183 nan 8.370 nan 0.000 0.430 171 V N 3.976 123.940 119.914 0.083 0.000 2.392 171 V HA -0.227 3.890 4.120 -0.004 0.000 0.249 171 V C 1.399 177.656 176.094 0.272 0.000 1.059 171 V CA 1.831 64.262 62.300 0.218 0.000 1.051 171 V CB -0.603 31.238 31.823 0.031 0.000 0.658 171 V HN 0.600 nan 8.190 nan 0.000 0.455 172 N N 0.196 118.918 118.700 0.036 0.000 2.520 172 N HA -0.099 4.639 4.740 -0.004 0.000 0.185 172 N C 1.606 177.046 175.510 -0.117 0.000 1.068 172 N CA 1.022 54.007 53.050 -0.109 0.000 0.911 172 N CB -0.205 38.193 38.487 -0.148 0.000 0.961 172 N HN 0.672 nan 8.380 nan 0.000 0.446 173 E N -0.909 119.212 120.200 -0.133 0.000 2.268 173 E HA -0.077 4.271 4.350 -0.004 0.000 0.195 173 E C 0.346 176.523 176.600 -0.704 0.000 0.995 173 E CA 0.749 56.889 56.400 -0.434 0.000 0.836 173 E CB -0.033 29.271 29.700 -0.661 0.000 0.763 173 E HN 0.408 nan 8.360 nan 0.000 0.491 174 F N -0.578 119.191 119.950 -0.302 0.000 2.682 174 F HA 0.268 4.792 4.527 -0.004 0.000 0.308 174 F C 1.967 177.590 175.800 -0.296 0.000 1.093 174 F CA -0.434 57.213 58.000 -0.589 0.000 1.244 174 F CB 0.260 38.343 39.000 -1.528 0.000 1.052 174 F HN -0.195 nan 8.300 nan 0.000 0.573 175 R N 1.315 121.862 120.500 0.079 0.000 2.117 175 R HA -0.180 4.157 4.340 -0.004 0.000 0.243 175 R C 1.202 177.529 176.300 0.045 0.000 1.143 175 R CA 2.192 58.345 56.100 0.089 0.000 0.968 175 R CB -0.253 29.739 30.300 -0.513 0.000 0.863 175 R HN 0.296 nan 8.270 nan 0.000 0.444 176 D N -1.127 119.279 120.400 0.009 0.000 2.363 176 D HA -0.018 4.619 4.640 -0.004 0.000 0.214 176 D C 0.073 176.446 176.300 0.122 0.000 1.093 176 D CA 0.180 54.253 54.000 0.122 0.000 0.837 176 D CB 0.314 41.239 40.800 0.208 0.000 0.948 176 D HN 0.147 nan 8.370 nan 0.000 0.507 177 K N 0.511 120.978 120.400 0.112 0.000 2.861 177 K HA 0.430 4.748 4.320 -0.004 0.000 0.210 177 K C -0.572 176.201 176.600 0.288 0.000 1.112 177 K CA -0.180 56.207 56.287 0.167 0.000 1.076 177 K CB 1.067 33.631 32.500 0.105 0.000 0.853 177 K HN 0.099 nan 8.250 nan 0.000 0.463 178 I N -0.436 120.289 120.570 0.259 0.000 2.787 178 I HA 0.134 4.302 4.170 -0.004 0.000 0.294 178 I C -1.777 174.521 176.117 0.302 0.000 1.365 178 I CA -0.686 60.801 61.300 0.311 0.000 1.029 178 I CB 2.089 40.255 38.000 0.276 0.000 1.313 178 I HN -0.006 nan 8.210 nan 0.000 0.431 179 D N 7.157 127.774 120.400 0.362 0.000 2.313 179 D HA 0.159 4.797 4.640 -0.004 0.000 0.239 179 D C 0.742 177.101 176.300 0.099 0.000 1.142 179 D CA -0.264 53.780 54.000 0.073 0.000 0.847 179 D CB 1.614 42.248 40.800 -0.277 0.000 1.082 179 D HN 0.704 nan 8.370 nan 0.000 0.480 180 M N 4.167 123.842 119.600 0.126 0.000 2.279 180 M HA -0.186 4.292 4.480 -0.004 0.000 0.264 180 M C 1.327 177.692 176.300 0.108 0.000 1.062 180 M CA 1.557 56.950 55.300 0.155 0.000 1.099 180 M CB 0.281 32.977 32.600 0.159 0.000 1.394 180 M HN 0.118 nan 8.290 nan 0.000 0.426 181 K N -0.303 120.131 120.400 0.057 0.000 2.190 181 K HA -0.016 4.301 4.320 -0.004 0.000 0.202 181 K C 1.385 178.017 176.600 0.054 0.000 1.045 181 K CA 1.157 57.473 56.287 0.047 0.000 0.976 181 K CB 0.103 32.623 32.500 0.032 0.000 0.849 181 K HN 0.144 nan 8.250 nan 0.000 0.468 182 D N -0.645 119.728 120.400 -0.045 0.000 2.347 182 D HA -0.005 4.632 4.640 -0.004 0.000 0.213 182 D C 0.283 176.538 176.300 -0.076 0.000 0.985 182 D CA 0.883 54.823 54.000 -0.099 0.000 0.879 182 D CB 0.245 40.881 40.800 -0.274 0.000 0.919 182 D HN 0.401 nan 8.370 nan 0.000 0.526 183 H N -1.629 117.479 119.070 0.063 0.000 2.662 183 H HA 0.211 4.764 4.556 -0.004 0.000 0.268 183 H C 0.129 175.468 175.328 0.018 0.000 1.152 183 H CA -0.285 55.769 56.048 0.009 0.000 1.072 183 H CB 0.715 30.453 29.762 -0.040 0.000 1.660 183 H HN -0.083 nan 8.280 nan 0.000 0.584 184 T N 0.332 114.983 114.554 0.162 0.000 2.788 184 T HA 0.177 4.525 4.350 -0.004 0.000 0.287 184 T C 0.823 175.579 174.700 0.093 0.000 1.007 184 T CA -0.776 61.403 62.100 0.131 0.000 1.005 184 T CB 1.295 70.252 68.868 0.148 0.000 1.012 184 T HN 0.128 nan 8.240 nan 0.000 0.530 185 I N 2.134 122.726 120.570 0.037 0.000 3.252 185 I HA 0.156 4.324 4.170 -0.004 0.000 0.331 185 I C 1.168 177.329 176.117 0.072 0.000 1.237 185 I CA 0.706 61.978 61.300 -0.047 0.000 1.436 185 I CB -1.076 36.806 38.000 -0.197 0.000 1.338 185 I HN 0.920 nan 8.210 nan 0.000 0.512 186 G N 4.057 112.821 108.800 -0.060 0.000 2.650 186 G HA2 0.272 4.229 3.960 -0.004 0.000 0.310 186 G HA3 0.272 4.229 3.960 -0.004 0.000 0.310 186 G C 0.492 175.216 174.900 -0.293 0.000 1.270 186 G CA -0.060 44.924 45.100 -0.193 0.000 0.810 186 G HN 0.557 nan 8.290 nan 0.000 0.493 187 C N 0.681 119.661 119.300 -0.533 0.000 2.385 187 C HA 0.034 4.491 4.460 -0.004 0.000 0.275 187 C C 3.355 178.112 174.990 -0.388 0.000 1.207 187 C CA 1.851 60.487 59.018 -0.636 0.000 1.760 187 C CB -1.498 25.267 27.740 -1.625 0.000 2.051 187 C HN 0.862 nan 8.230 nan 0.000 0.467 188 A N 0.261 122.888 122.820 -0.321 0.000 2.172 188 A HA -0.064 4.253 4.320 -0.004 0.000 0.216 188 A C 2.080 179.608 177.584 -0.093 0.000 1.154 188 A CA 1.933 53.933 52.037 -0.062 0.000 0.701 188 A CB -0.839 18.204 19.000 0.072 0.000 0.789 188 A HN 0.626 nan 8.150 nan 0.000 0.465 189 T N -1.054 113.411 114.554 -0.148 0.000 2.720 189 T HA -0.176 4.172 4.350 -0.004 0.000 0.268 189 T C 1.548 176.145 174.700 -0.173 0.000 1.037 189 T CA 1.900 63.900 62.100 -0.168 0.000 1.144 189 T CB -0.356 68.383 68.868 -0.215 0.000 0.864 189 T HN 0.621 nan 8.240 nan 0.000 0.444 190 C N -0.357 118.820 119.300 -0.206 0.000 3.403 190 C HA 0.326 4.783 4.460 -0.004 0.000 0.317 190 C C 0.537 175.301 174.990 -0.376 0.000 1.346 190 C CA -0.738 58.102 59.018 -0.295 0.000 1.743 190 C CB -0.326 27.183 27.740 -0.385 0.000 2.308 190 C HN 0.501 nan 8.230 nan 0.000 0.675 191 H N 1.195 120.212 119.070 -0.088 0.000 2.572 191 H HA 0.256 4.809 4.556 -0.004 0.000 0.359 191 H C -1.085 174.244 175.328 0.002 0.000 1.134 191 H CA -0.167 55.849 56.048 -0.054 0.000 1.187 191 H CB 1.252 30.943 29.762 -0.118 0.000 1.597 191 H HN 0.217 nan 8.280 nan 0.000 0.524 192 D N 4.112 124.607 120.400 0.159 0.000 2.383 192 D HA 0.003 4.640 4.640 -0.004 0.000 0.252 192 D C -1.583 174.828 176.300 0.184 0.000 1.166 192 D CA -1.353 52.726 54.000 0.132 0.000 0.879 192 D CB 1.757 42.618 40.800 0.102 0.000 1.164 192 D HN 0.239 nan 8.370 nan 0.000 0.462 193 P HA -0.152 nan 4.420 nan 0.000 0.220 193 P C 0.961 178.333 177.300 0.119 0.000 1.148 193 P CA 1.234 64.466 63.100 0.220 0.000 0.803 193 P CB 0.364 32.134 31.700 0.117 0.000 0.782 194 Q N -0.538 119.320 119.800 0.096 0.000 2.089 194 Q HA -0.029 4.308 4.340 -0.004 0.000 0.195 194 Q C 2.048 178.129 176.000 0.134 0.000 0.963 194 Q CA 1.976 57.830 55.803 0.085 0.000 0.834 194 Q CB -0.710 28.063 28.738 0.058 0.000 0.906 194 Q HN 0.342 nan 8.270 nan 0.000 0.452 195 T N -2.621 112.020 114.554 0.145 0.000 3.014 195 T HA 0.146 4.493 4.350 -0.004 0.000 0.250 195 T C 1.042 175.882 174.700 0.234 0.000 1.060 195 T CA -0.085 62.125 62.100 0.184 0.000 1.040 195 T CB 0.369 69.323 68.868 0.143 0.000 0.971 195 T HN 0.062 nan 8.240 nan 0.000 0.497 196 M N 0.092 119.792 119.600 0.168 0.000 2.872 196 M HA -0.118 4.359 4.480 -0.004 0.000 0.183 196 M C -0.603 175.855 176.300 0.262 0.000 0.631 196 M CA 0.564 55.914 55.300 0.084 0.000 0.672 196 M CB -2.223 30.201 32.600 -0.294 0.000 2.432 196 M HN 0.390 nan 8.290 nan 0.000 0.376 197 E N 1.062 121.397 120.200 0.225 0.000 2.392 197 E HA 0.301 4.649 4.350 -0.004 0.000 0.264 197 E C 0.418 177.106 176.600 0.146 0.000 1.024 197 E CA -0.285 56.229 56.400 0.190 0.000 0.903 197 E CB 0.687 30.465 29.700 0.129 0.000 0.963 197 E HN 0.477 nan 8.360 nan 0.000 0.432 198 L N 3.078 124.350 121.223 0.082 0.000 2.525 198 L HA 0.028 4.365 4.340 -0.004 0.000 0.278 198 L C 1.072 177.922 176.870 -0.034 0.000 1.218 198 L CA 0.806 55.612 54.840 -0.057 0.000 0.878 198 L CB 0.227 42.256 42.059 -0.051 0.000 1.127 198 L HN 0.186 nan 8.230 nan 0.000 0.492 199 R N 3.604 124.056 120.500 -0.080 0.000 2.673 199 R HA 0.508 4.845 4.340 -0.004 0.000 0.281 199 R C -1.202 175.059 176.300 -0.066 0.000 0.991 199 R CA -0.896 55.176 56.100 -0.047 0.000 0.896 199 R CB 2.073 32.351 30.300 -0.037 0.000 1.201 199 R HN 0.415 nan 8.270 nan 0.000 0.457 200 I N 3.642 124.187 120.570 -0.041 0.000 2.307 200 I HA 0.121 4.289 4.170 -0.004 0.000 0.289 200 I C 1.490 177.578 176.117 -0.049 0.000 1.021 200 I CA 0.027 61.300 61.300 -0.044 0.000 1.224 200 I CB 1.381 39.371 38.000 -0.018 0.000 1.376 200 I HN 0.756 nan 8.210 nan 0.000 0.470 201 T N 0.598 115.112 114.554 -0.067 0.000 3.022 201 T HA 0.038 4.386 4.350 -0.004 0.000 0.250 201 T C 0.980 175.639 174.700 -0.069 0.000 1.060 201 T CA -0.149 61.908 62.100 -0.072 0.000 1.013 201 T CB 0.123 68.936 68.868 -0.092 0.000 0.982 201 T HN 0.426 nan 8.240 nan 0.000 0.508 202 S N 1.158 116.821 115.700 -0.062 0.000 2.546 202 S HA 0.164 4.631 4.470 -0.004 0.000 0.290 202 S C 1.423 175.976 174.600 -0.080 0.000 1.262 202 S CA -0.482 57.684 58.200 -0.057 0.000 1.083 202 S CB 0.271 63.453 63.200 -0.029 0.000 0.859 202 S HN 0.239 nan 8.310 nan 0.000 0.495 203 V N 8.105 127.977 119.914 -0.070 0.000 2.237 203 V HA -0.056 4.061 4.120 -0.004 0.000 0.245 203 V C -0.513 175.425 176.094 -0.261 0.000 1.046 203 V CA 1.841 64.086 62.300 -0.092 0.000 1.007 203 V CB -1.274 30.581 31.823 0.054 0.000 0.638 203 V HN 0.789 nan 8.190 nan 0.000 0.445 204 P HA -0.125 nan 4.420 nan 0.000 0.221 204 P C 1.851 178.605 177.300 -0.909 0.000 1.150 204 P CA 1.201 63.800 63.100 -0.836 0.000 0.800 204 P CB 0.036 30.976 31.700 -1.267 0.000 0.787 205 L N 0.025 120.905 121.223 -0.572 0.000 2.095 205 L HA -0.014 4.324 4.340 -0.004 0.000 0.204 205 L C 2.233 179.076 176.870 -0.045 0.000 1.080 205 L CA 2.098 56.839 54.840 -0.165 0.000 0.759 205 L CB -1.653 40.472 42.059 0.111 0.000 0.914 205 L HN -0.117 nan 8.230 nan 0.000 0.439 206 T N -0.301 114.202 114.554 -0.085 0.000 2.720 206 T HA -0.185 4.162 4.350 -0.004 0.000 0.268 206 T C 1.465 176.124 174.700 -0.069 0.000 1.037 206 T CA 1.619 63.688 62.100 -0.051 0.000 1.144 206 T CB -0.377 68.458 68.868 -0.055 0.000 0.864 206 T HN 0.378 nan 8.240 nan 0.000 0.444 207 D N -0.004 120.315 120.400 -0.135 0.000 2.123 207 D HA -0.096 4.542 4.640 -0.004 0.000 0.196 207 D C 1.685 177.934 176.300 -0.085 0.000 0.992 207 D CA 1.077 54.995 54.000 -0.136 0.000 0.833 207 D CB -0.457 40.210 40.800 -0.221 0.000 0.954 207 D HN 0.518 nan 8.370 nan 0.000 0.455 208 Y N 1.231 121.421 120.300 -0.183 0.000 2.145 208 Y HA -0.164 4.383 4.550 -0.005 0.000 0.286 208 Y C 2.279 178.213 175.900 0.056 0.000 1.145 208 Y CA 1.320 59.389 58.100 -0.050 0.000 1.148 208 Y CB -0.348 38.114 38.460 0.002 0.000 0.981 208 Y HN -0.104 nan 8.280 nan 0.000 0.507 209 L N -0.848 120.352 121.223 -0.038 0.000 2.042 209 L HA -0.260 4.078 4.340 -0.004 0.000 0.210 209 L C 2.359 179.147 176.870 -0.136 0.000 1.076 209 L CA 1.299 56.090 54.840 -0.081 0.000 0.749 209 L CB -0.793 41.304 42.059 0.063 0.000 0.893 209 L HN 0.159 nan 8.230 nan 0.000 0.432 210 V N -0.235 119.621 119.914 -0.097 0.000 2.343 210 V HA -0.295 3.823 4.120 -0.004 0.000 0.247 210 V C 2.693 178.724 176.094 -0.105 0.000 1.051 210 V CA 2.004 64.256 62.300 -0.080 0.000 1.036 210 V CB -0.782 31.007 31.823 -0.057 0.000 0.654 210 V HN 0.678 nan 8.190 nan 0.000 0.451 211 S N -0.325 115.286 115.700 -0.148 0.000 2.440 211 S HA -0.227 4.241 4.470 -0.004 0.000 0.238 211 S C 1.652 176.152 174.600 -0.166 0.000 1.010 211 S CA 1.190 59.306 58.200 -0.140 0.000 0.972 211 S CB -0.293 62.832 63.200 -0.125 0.000 0.774 211 S HN 0.623 nan 8.310 nan 0.000 0.501 212 Q N 0.329 119.982 119.800 -0.245 0.000 2.247 212 Q HA 0.312 4.649 4.340 -0.004 0.000 0.204 212 Q C 1.275 177.225 176.000 -0.083 0.000 0.872 212 Q CA 0.541 56.238 55.803 -0.177 0.000 0.951 212 Q CB 0.255 28.840 28.738 -0.255 0.000 1.099 212 Q HN 0.772 nan 8.270 nan 0.000 0.501 213 G N 1.671 110.428 108.800 -0.072 0.000 2.160 213 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.251 213 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.251 213 G C -0.033 174.856 174.900 -0.019 0.000 1.008 213 G CA 0.202 45.282 45.100 -0.034 0.000 0.724 213 G HN 0.216 nan 8.290 nan 0.000 0.514 214 K N 0.323 120.708 120.400 -0.025 0.000 2.143 214 K HA 0.368 4.686 4.320 -0.004 0.000 0.272 214 K C -0.793 175.810 176.600 0.005 0.000 1.001 214 K CA -0.756 55.534 56.287 0.004 0.000 0.915 214 K CB 1.195 33.711 32.500 0.027 0.000 1.047 214 K HN 0.117 nan 8.250 nan 0.000 0.458 215 D N 3.404 123.813 120.400 0.015 0.000 2.347 215 D HA 0.150 4.788 4.640 -0.004 0.000 0.235 215 D C -1.892 174.422 176.300 0.023 0.000 1.149 215 D CA -2.419 51.589 54.000 0.014 0.000 0.850 215 D CB 1.449 42.258 40.800 0.015 0.000 1.061 215 D HN 0.118 nan 8.370 nan 0.000 0.487 216 P HA -0.054 nan 4.420 nan 0.000 0.225 216 P C 0.622 177.936 177.300 0.023 0.000 1.148 216 P CA 0.947 64.062 63.100 0.026 0.000 0.779 216 P CB 0.338 32.047 31.700 0.015 0.000 0.780 217 K N -0.686 119.726 120.400 0.020 0.000 2.400 217 K HA 0.080 4.398 4.320 -0.004 0.000 0.194 217 K C 0.858 177.475 176.600 0.029 0.000 1.033 217 K CA 0.622 56.922 56.287 0.022 0.000 1.021 217 K CB 0.213 32.724 32.500 0.018 0.000 0.808 217 K HN 0.074 nan 8.250 nan 0.000 0.505 218 K N 1.121 121.540 120.400 0.031 0.000 3.084 218 K HA 0.239 4.556 4.320 -0.004 0.000 0.210 218 K C -0.876 175.749 176.600 0.043 0.000 1.137 218 K CA -0.127 56.181 56.287 0.035 0.000 1.010 218 K CB 0.660 33.178 32.500 0.030 0.000 0.806 218 K HN -0.018 nan 8.250 nan 0.000 0.460 219 L N 2.575 123.827 121.223 0.048 0.000 2.334 219 L HA 0.368 4.705 4.340 -0.004 0.000 0.277 219 L C -1.812 175.095 176.870 0.062 0.000 1.075 219 L CA -1.994 52.882 54.840 0.060 0.000 0.804 219 L CB 0.312 42.413 42.059 0.070 0.000 1.174 219 L HN 0.039 nan 8.230 nan 0.000 0.438 220 P HA 0.076 nan 4.420 nan 0.000 0.272 220 P C 0.212 177.555 177.300 0.072 0.000 1.230 220 P CA -0.495 62.645 63.100 0.066 0.000 0.788 220 P CB 0.832 32.573 31.700 0.067 0.000 0.949 221 R N 1.634 122.177 120.500 0.072 0.000 2.096 221 R HA -0.242 4.096 4.340 -0.004 0.000 0.240 221 R C 1.845 178.194 176.300 0.081 0.000 1.139 221 R CA 2.202 58.349 56.100 0.077 0.000 0.952 221 R CB -0.542 29.809 30.300 0.084 0.000 0.854 221 R HN 0.444 nan 8.270 nan 0.000 0.436 222 N N 0.145 118.898 118.700 0.088 0.000 2.309 222 N HA -0.134 4.603 4.740 -0.004 0.000 0.182 222 N C 1.223 176.802 175.510 0.116 0.000 1.018 222 N CA 1.311 54.420 53.050 0.099 0.000 0.876 222 N CB 0.164 38.711 38.487 0.101 0.000 0.972 222 N HN 0.375 nan 8.380 nan 0.000 0.434 223 E N -0.681 119.589 120.200 0.117 0.000 2.072 223 E HA -0.114 4.234 4.350 -0.004 0.000 0.190 223 E C 1.581 178.253 176.600 0.120 0.000 0.982 223 E CA 0.790 57.278 56.400 0.146 0.000 0.803 223 E CB 0.003 29.788 29.700 0.143 0.000 0.755 223 E HN 0.414 nan 8.360 nan 0.000 0.453 224 M N 0.250 119.898 119.600 0.080 0.000 2.296 224 M HA -0.084 4.393 4.480 -0.004 0.000 0.265 224 M C 1.898 178.203 176.300 0.008 0.000 1.064 224 M CA 1.214 56.539 55.300 0.041 0.000 1.109 224 M CB -0.633 31.987 32.600 0.032 0.000 1.396 224 M HN -0.004 nan 8.290 nan 0.000 0.430 225 R N -0.398 120.113 120.500 0.019 0.000 2.285 225 R HA 0.015 4.353 4.340 -0.004 0.000 0.213 225 R C 1.909 178.158 176.300 -0.085 0.000 1.068 225 R CA 0.990 57.080 56.100 -0.018 0.000 1.004 225 R CB -0.051 30.257 30.300 0.014 0.000 0.873 225 R HN 0.361 nan 8.270 nan 0.000 0.467 226 A N -0.249 122.527 122.820 -0.073 0.000 2.070 226 A HA 0.149 4.466 4.320 -0.004 0.000 0.202 226 A C 1.794 179.368 177.584 -0.016 0.000 1.277 226 A CA -0.119 51.803 52.037 -0.192 0.000 0.872 226 A CB 0.115 18.867 19.000 -0.413 0.000 0.933 226 A HN 0.121 nan 8.150 nan 0.000 0.475 227 L N 0.696 121.947 121.223 0.047 0.000 2.141 227 L HA -0.135 4.203 4.340 -0.004 0.000 0.209 227 L C 2.628 179.453 176.870 -0.076 0.000 1.094 227 L CA 1.426 56.261 54.840 -0.008 0.000 0.763 227 L CB -0.482 41.611 42.059 0.056 0.000 0.908 227 L HN 0.432 nan 8.230 nan 0.000 0.437 228 V N -3.653 116.209 119.914 -0.086 0.000 2.392 228 V HA -0.296 3.821 4.120 -0.004 0.000 0.249 228 V C 2.266 178.263 176.094 -0.162 0.000 1.059 228 V CA 1.884 64.104 62.300 -0.133 0.000 1.051 228 V CB -1.366 30.356 31.823 -0.168 0.000 0.658 228 V HN 0.501 nan 8.190 nan 0.000 0.455 229 C N 1.610 120.814 119.300 -0.160 0.000 2.475 229 C HA 0.253 4.711 4.460 -0.004 0.000 0.279 229 C C 2.928 177.883 174.990 -0.059 0.000 1.322 229 C CA 0.371 59.303 59.018 -0.142 0.000 1.734 229 C CB -1.800 25.808 27.740 -0.220 0.000 2.005 229 C HN 0.659 nan 8.230 nan 0.000 0.495 230 G N 0.199 108.933 108.800 -0.109 0.000 2.653 230 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.212 230 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.212 230 G C 1.514 176.352 174.900 -0.104 0.000 1.138 230 G CA 0.172 45.136 45.100 -0.227 0.000 0.782 230 G HN 0.722 nan 8.290 nan 0.000 0.535 231 Q N -0.906 118.864 119.800 -0.049 0.000 2.167 231 Q HA -0.058 4.280 4.340 -0.004 0.000 0.202 231 Q C 2.047 178.070 176.000 0.038 0.000 0.970 231 Q CA 1.406 57.227 55.803 0.031 0.000 0.855 231 Q CB -0.010 28.701 28.738 -0.045 0.000 0.911 231 Q HN 0.612 nan 8.270 nan 0.000 0.438 232 C N -2.154 117.104 119.300 -0.071 0.000 3.276 232 C HA 0.139 4.596 4.460 -0.004 0.000 0.512 232 C C 1.035 175.896 174.990 -0.215 0.000 1.376 232 C CA -0.515 58.406 59.018 -0.160 0.000 2.319 232 C CB -0.140 27.431 27.740 -0.281 0.000 3.330 232 C HN 0.425 nan 8.230 nan 0.000 0.596 233 H N 2.280 121.292 119.070 -0.097 0.000 2.983 233 H HA 0.376 4.930 4.556 -0.004 0.000 0.222 233 H C 0.007 175.402 175.328 0.111 0.000 1.828 233 H CA 0.847 56.881 56.048 -0.023 0.000 1.309 233 H CB -0.287 29.438 29.762 -0.061 0.000 1.644 233 H HN 0.463 nan 8.280 nan 0.000 0.561 234 V N -1.248 118.800 119.914 0.223 0.000 3.206 234 V HA 0.399 4.517 4.120 -0.004 0.000 0.305 234 V C -0.286 175.899 176.094 0.151 0.000 1.257 234 V CA -1.372 61.010 62.300 0.137 0.000 1.057 234 V CB 2.803 34.499 31.823 -0.211 0.000 1.075 234 V HN 0.163 nan 8.190 nan 0.000 0.443 235 E N 1.814 122.081 120.200 0.112 0.000 2.331 235 E HA 0.593 4.941 4.350 -0.004 0.000 0.272 235 E C -0.975 175.678 176.600 0.088 0.000 1.036 235 E CA 0.076 56.508 56.400 0.054 0.000 0.864 235 E CB 0.897 30.673 29.700 0.127 0.000 1.035 235 E HN 1.017 nan 8.360 nan 0.000 0.408 236 Y N 1.782 122.096 120.300 0.024 0.000 2.625 236 Y HA 0.663 5.210 4.550 -0.004 0.000 0.338 236 Y C -1.575 174.385 175.900 0.099 0.000 1.123 236 Y CA -1.460 56.677 58.100 0.061 0.000 1.046 236 Y CB 0.827 39.347 38.460 0.100 0.000 1.299 236 Y HN 0.541 nan 8.280 nan 0.000 0.464 237 Y N -0.625 119.730 120.300 0.091 0.000 2.677 237 Y HA 0.853 5.401 4.550 -0.003 0.000 0.334 237 Y C -2.271 173.786 175.900 0.262 0.000 1.154 237 Y CA -2.449 55.630 58.100 -0.035 0.000 1.070 237 Y CB 1.348 39.647 38.460 -0.267 0.000 1.294 237 Y HN 0.483 nan 8.280 nan 0.000 0.475 238 F N 1.466 121.683 119.950 0.446 0.000 2.458 238 F HA 0.408 4.932 4.527 -0.004 0.000 0.336 238 F C 0.014 176.081 175.800 0.445 0.000 1.114 238 F CA -1.729 56.439 58.000 0.280 0.000 0.987 238 F CB 1.144 40.335 39.000 0.319 0.000 1.130 238 F HN 0.508 nan 8.300 nan 0.000 0.458 239 N N 1.132 120.089 118.700 0.428 0.000 2.407 239 N HA 0.140 4.877 4.740 -0.004 0.000 0.250 239 N C 0.426 176.170 175.510 0.389 0.000 1.236 239 N CA 0.291 53.589 53.050 0.413 0.000 0.879 239 N CB 0.877 39.481 38.487 0.195 0.000 1.088 239 N HN 0.845 nan 8.380 nan 0.000 0.450 240 G N 1.521 110.544 108.800 0.371 0.000 2.528 240 G HA2 0.266 4.223 3.960 -0.004 0.000 0.289 240 G HA3 0.266 4.223 3.960 -0.004 0.000 0.289 240 G C -1.484 173.522 174.900 0.177 0.000 1.192 240 G CA -1.004 44.240 45.100 0.240 0.000 0.921 240 G HN 0.343 nan 8.290 nan 0.000 0.512 241 P HA -0.062 nan 4.420 nan 0.000 0.219 241 P C 1.601 178.958 177.300 0.095 0.000 1.146 241 P CA 1.739 64.902 63.100 0.105 0.000 0.808 241 P CB 0.168 31.918 31.700 0.083 0.000 0.779 242 T N -5.917 108.695 114.554 0.097 0.000 3.214 242 T HA 0.317 4.664 4.350 -0.004 0.000 0.264 242 T C 1.036 175.796 174.700 0.099 0.000 1.012 242 T CA -0.093 62.057 62.100 0.083 0.000 0.901 242 T CB -0.757 68.150 68.868 0.065 0.000 1.070 242 T HN -0.030 nan 8.240 nan 0.000 0.561 243 M N 0.560 120.238 119.600 0.131 0.000 2.313 243 M HA 0.450 4.927 4.480 -0.004 0.000 0.273 243 M C 1.181 177.560 176.300 0.132 0.000 1.049 243 M CA 0.061 55.455 55.300 0.157 0.000 1.004 243 M CB 1.022 33.768 32.600 0.243 0.000 1.461 243 M HN 0.616 nan 8.290 nan 0.000 0.514 244 G N 0.037 108.900 108.800 0.104 0.000 2.347 244 G HA2 0.025 3.982 3.960 -0.004 0.000 0.224 244 G HA3 0.025 3.982 3.960 -0.004 0.000 0.224 244 G C -1.303 173.641 174.900 0.075 0.000 1.318 244 G CA -1.062 44.083 45.100 0.076 0.000 1.016 244 G HN -0.146 nan 8.290 nan 0.000 0.469 245 V N 1.962 121.910 119.914 0.057 0.000 2.540 245 V HA 0.222 4.340 4.120 -0.004 0.000 0.297 245 V C 0.933 177.078 176.094 0.085 0.000 1.024 245 V CA 0.032 62.382 62.300 0.083 0.000 1.105 245 V CB 0.874 32.757 31.823 0.099 0.000 0.938 245 V HN 0.713 nan 8.190 nan 0.000 0.482 246 N N 5.693 124.466 118.700 0.121 0.000 2.454 246 N HA 0.041 4.778 4.740 -0.004 0.000 0.260 246 N C 0.745 176.335 175.510 0.133 0.000 1.218 246 N CA 0.280 53.406 53.050 0.128 0.000 0.904 246 N CB 0.144 38.703 38.487 0.120 0.000 1.065 246 N HN 0.622 nan 8.380 nan 0.000 0.462 247 K N -0.463 120.011 120.400 0.122 0.000 3.529 247 K HA -0.259 4.058 4.320 -0.004 0.000 0.313 247 K C -0.260 176.267 176.600 -0.121 0.000 1.316 247 K CA 0.720 57.045 56.287 0.064 0.000 0.988 247 K CB -1.583 30.942 32.500 0.041 0.000 1.252 247 K HN 0.751 nan 8.250 nan 0.000 0.438 248 K N 2.318 122.565 120.400 -0.255 0.000 2.401 248 K HA 0.083 4.400 4.320 -0.004 0.000 0.278 248 K C -2.242 174.032 176.600 -0.543 0.000 1.018 248 K CA -1.137 54.649 56.287 -0.836 0.000 0.981 248 K CB 0.656 32.672 32.500 -0.806 0.000 0.933 248 K HN -0.170 nan 8.250 nan 0.000 0.477 249 P HA 0.038 nan 4.420 nan 0.000 0.271 249 P C -1.015 175.975 177.300 -0.516 0.000 1.220 249 P CA -0.234 62.691 63.100 -0.292 0.000 0.768 249 P CB 0.946 32.489 31.700 -0.260 0.000 0.848 250 V N 4.482 124.032 119.914 -0.607 0.000 2.709 250 V HA 0.394 4.512 4.120 -0.004 0.000 0.308 250 V C -0.031 175.714 176.094 -0.582 0.000 1.062 250 V CA -0.649 61.192 62.300 -0.766 0.000 0.901 250 V CB 1.750 33.027 31.823 -0.910 0.000 1.003 250 V HN 0.379 nan 8.190 nan 0.000 0.425 251 F N 4.854 124.395 119.950 -0.683 0.000 2.411 251 F HA 0.373 4.897 4.527 -0.005 0.000 0.355 251 F C -1.705 173.571 175.800 -0.873 0.000 1.117 251 F CA -2.195 55.258 58.000 -0.912 0.000 1.139 251 F CB 1.813 39.746 39.000 -1.777 0.000 1.120 251 F HN 0.316 nan 8.300 nan 0.000 0.493 252 P HA 0.001 nan 4.420 nan 0.000 0.220 252 P C -0.287 176.620 177.300 -0.655 0.000 1.806 252 P CA 0.036 62.497 63.100 -1.064 0.000 0.976 252 P CB -0.224 30.818 31.700 -1.096 0.000 1.952 253 W N 0.453 121.404 121.300 -0.581 0.000 3.127 253 W HA 0.371 5.028 4.660 -0.005 0.000 0.344 253 W C 1.776 178.135 176.519 -0.267 0.000 1.151 253 W CA -0.311 56.754 57.345 -0.467 0.000 1.765 253 W CB -1.112 27.975 29.460 -0.622 0.000 1.085 253 W HN 0.195 nan 8.180 nan 0.000 0.596 254 A N 0.355 123.257 122.820 0.136 0.000 2.070 254 A HA -0.128 4.190 4.320 -0.004 0.000 0.220 254 A C 1.750 179.437 177.584 0.172 0.000 1.159 254 A CA 1.384 53.562 52.037 0.235 0.000 0.656 254 A CB -0.104 19.080 19.000 0.307 0.000 0.800 254 A HN 0.075 nan 8.150 nan 0.000 0.453 255 E N -0.953 119.342 120.200 0.157 0.000 2.474 255 E HA 0.332 4.679 4.350 -0.004 0.000 0.194 255 E C 0.978 177.589 176.600 0.018 0.000 1.041 255 E CA 0.759 57.221 56.400 0.104 0.000 0.874 255 E CB 0.249 30.035 29.700 0.144 0.000 0.914 255 E HN 0.661 nan 8.360 nan 0.000 0.498 256 G N 0.263 109.004 108.800 -0.099 0.000 2.343 256 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.465 256 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.465 256 G C -0.320 174.370 174.900 -0.349 0.000 1.282 256 G CA -0.651 44.318 45.100 -0.219 0.000 0.996 256 G HN 0.075 nan 8.290 nan 0.000 0.521 257 F N 0.695 120.608 119.950 -0.061 0.000 2.746 257 F HA 0.266 4.791 4.527 -0.004 0.000 0.297 257 F C 1.225 177.015 175.800 -0.016 0.000 1.113 257 F CA 0.116 58.037 58.000 -0.130 0.000 1.367 257 F CB 0.427 39.291 39.000 -0.227 0.000 1.111 257 F HN 0.245 nan 8.300 nan 0.000 0.590 258 D N 0.946 121.414 120.400 0.113 0.000 2.358 258 D HA 0.093 4.730 4.640 -0.004 0.000 0.244 258 D C -1.454 174.751 176.300 -0.158 0.000 1.163 258 D CA -1.757 52.230 54.000 -0.022 0.000 0.945 258 D CB 0.450 41.238 40.800 -0.020 0.000 1.152 258 D HN -0.134 nan 8.370 nan 0.000 0.451 259 P HA -0.137 nan 4.420 nan 0.000 0.216 259 P C 0.824 178.038 177.300 -0.144 0.000 1.150 259 P CA 1.626 64.299 63.100 -0.711 0.000 0.837 259 P CB 0.154 30.910 31.700 -1.573 0.000 0.786 260 A N -0.444 122.375 122.820 -0.002 0.000 1.969 260 A HA -0.172 4.145 4.320 -0.004 0.000 0.218 260 A C 1.937 179.653 177.584 0.220 0.000 1.169 260 A CA 1.684 53.893 52.037 0.286 0.000 0.635 260 A CB -1.137 18.036 19.000 0.289 0.000 0.810 260 A HN 0.084 nan 8.150 nan 0.000 0.445 261 D N -0.086 120.392 120.400 0.129 0.000 2.084 261 D HA -0.122 4.516 4.640 -0.004 0.000 0.196 261 D C 2.086 178.463 176.300 0.128 0.000 0.985 261 D CA 1.425 55.490 54.000 0.109 0.000 0.826 261 D CB -0.371 40.463 40.800 0.056 0.000 0.978 261 D HN 0.463 nan 8.370 nan 0.000 0.456 262 M N -0.510 119.176 119.600 0.144 0.000 2.117 262 M HA -0.174 4.303 4.480 -0.004 0.000 0.262 262 M C 2.272 178.612 176.300 0.067 0.000 1.065 262 M CA 1.083 56.447 55.300 0.106 0.000 1.114 262 M CB -0.434 32.368 32.600 0.336 0.000 1.361 262 M HN 0.027 nan 8.290 nan 0.000 0.408 263 Y N 1.043 121.369 120.300 0.044 0.000 2.207 263 Y HA -0.238 4.309 4.550 -0.005 0.000 0.287 263 Y C 2.652 178.572 175.900 0.033 0.000 1.156 263 Y CA 1.807 59.883 58.100 -0.040 0.000 1.182 263 Y CB -0.267 38.266 38.460 0.121 0.000 0.979 263 Y HN 0.091 nan 8.280 nan 0.000 0.521 264 R N -1.044 119.533 120.500 0.128 0.000 2.075 264 R HA -0.238 4.099 4.340 -0.004 0.000 0.232 264 R C 2.245 178.543 176.300 -0.003 0.000 1.126 264 R CA 1.671 57.801 56.100 0.049 0.000 0.963 264 R CB -0.944 29.415 30.300 0.098 0.000 0.858 264 R HN 0.533 nan 8.270 nan 0.000 0.435 265 Y N 0.244 120.485 120.300 -0.098 0.000 2.102 265 Y HA -0.323 4.225 4.550 -0.003 0.000 0.280 265 Y C 1.552 177.362 175.900 -0.151 0.000 1.178 265 Y CA 2.075 60.113 58.100 -0.103 0.000 1.146 265 Y CB -0.343 37.960 38.460 -0.261 0.000 0.968 265 Y HN 0.124 nan 8.280 nan 0.000 0.504 266 Y N 0.229 120.527 120.300 -0.003 0.000 2.616 266 Y HA -0.120 4.427 4.550 -0.005 0.000 0.296 266 Y C 1.889 177.627 175.900 -0.271 0.000 1.154 266 Y CA 0.979 58.965 58.100 -0.189 0.000 1.325 266 Y CB -0.481 37.765 38.460 -0.357 0.000 1.007 266 Y HN 0.239 nan 8.280 nan 0.000 0.542 267 D N -0.414 119.874 120.400 -0.187 0.000 2.234 267 D HA -0.055 4.582 4.640 -0.004 0.000 0.205 267 D C 1.527 177.718 176.300 -0.182 0.000 0.962 267 D CA 1.113 54.993 54.000 -0.199 0.000 0.855 267 D CB 0.102 40.785 40.800 -0.195 0.000 0.951 267 D HN 0.316 nan 8.370 nan 0.000 0.500 268 K N -0.872 119.371 120.400 -0.261 0.000 2.354 268 K HA 0.104 4.422 4.320 -0.004 0.000 0.194 268 K C 0.143 176.374 176.600 -0.614 0.000 1.045 268 K CA 0.182 56.208 56.287 -0.435 0.000 1.026 268 K CB 0.890 33.037 32.500 -0.589 0.000 0.866 268 K HN 0.129 nan 8.250 nan 0.000 0.530 269 H N -0.109 118.796 119.070 -0.275 0.000 2.658 269 H HA 0.501 5.055 4.556 -0.003 0.000 0.337 269 H C 0.134 175.440 175.328 -0.036 0.000 1.009 269 H CA -0.310 55.590 56.048 -0.246 0.000 1.231 269 H CB 1.967 31.389 29.762 -0.568 0.000 1.508 269 H HN 0.318 nan 8.280 nan 0.000 0.517 270 G N 2.134 111.031 108.800 0.162 0.000 2.356 270 G HA2 0.053 4.011 3.960 -0.004 0.000 0.288 270 G HA3 0.053 4.011 3.960 -0.004 0.000 0.288 270 G C -1.153 173.815 174.900 0.114 0.000 1.302 270 G CA -0.255 44.989 45.100 0.240 0.000 0.887 270 G HN 0.564 nan 8.290 nan 0.000 0.521 271 D N -1.032 119.401 120.400 0.055 0.000 2.602 271 D HA 0.169 4.806 4.640 -0.004 0.000 0.265 271 D C 0.503 176.794 176.300 -0.016 0.000 1.454 271 D CA -0.306 53.709 54.000 0.024 0.000 0.795 271 D CB -0.453 40.374 40.800 0.045 0.000 1.140 271 D HN 0.496 nan 8.370 nan 0.000 0.486 272 L N 1.211 122.413 121.223 -0.036 0.000 2.453 272 L HA 0.109 4.447 4.340 -0.004 0.000 0.272 272 L C 1.562 178.429 176.870 -0.006 0.000 1.182 272 L CA 0.204 55.020 54.840 -0.040 0.000 0.858 272 L CB 0.942 42.972 42.059 -0.048 0.000 1.120 272 L HN -0.041 nan 8.230 nan 0.000 0.474 273 Q N 1.885 121.681 119.800 -0.007 0.000 2.378 273 Q HA 0.121 4.459 4.340 -0.004 0.000 0.216 273 Q C 0.271 176.283 176.000 0.020 0.000 0.892 273 Q CA 0.076 55.882 55.803 0.005 0.000 0.931 273 Q CB 0.340 29.079 28.738 0.001 0.000 1.086 273 Q HN 0.495 nan 8.270 nan 0.000 0.528 274 V N 3.285 123.213 119.914 0.023 0.000 2.681 274 V HA -0.105 4.012 4.120 -0.004 0.000 0.306 274 V C 0.839 177.000 176.094 0.111 0.000 1.077 274 V CA 0.418 62.749 62.300 0.052 0.000 1.224 274 V CB -0.015 31.816 31.823 0.014 0.000 0.879 274 V HN 0.146 nan 8.190 nan 0.000 0.494 275 K N 3.259 123.711 120.400 0.087 0.000 2.447 275 K HA 0.285 4.602 4.320 -0.004 0.000 0.281 275 K C 1.248 177.889 176.600 0.069 0.000 1.031 275 K CA 0.955 57.278 56.287 0.060 0.000 1.019 275 K CB 0.119 32.639 32.500 0.032 0.000 0.918 275 K HN 1.125 nan 8.250 nan 0.000 0.476 276 G N 3.780 112.552 108.800 -0.047 0.000 2.217 276 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.246 276 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.246 276 G C 0.274 174.869 174.900 -0.509 0.000 0.990 276 G CA 0.077 45.021 45.100 -0.260 0.000 0.627 276 G HN 0.620 nan 8.290 nan 0.000 0.522 277 F N 1.498 121.402 119.950 -0.077 0.000 2.791 277 F HA 0.433 4.958 4.527 -0.002 0.000 0.316 277 F C 0.573 176.321 175.800 -0.087 0.000 1.134 277 F CA -0.648 57.297 58.000 -0.092 0.000 1.222 277 F CB 0.830 39.766 39.000 -0.105 0.000 1.034 277 F HN 0.010 nan 8.300 nan 0.000 0.516 278 E N 0.416 120.634 120.200 0.031 0.000 2.351 278 E HA 0.396 4.744 4.350 -0.004 0.000 0.266 278 E C 1.216 177.807 176.600 -0.014 0.000 1.031 278 E CA 1.042 57.447 56.400 0.008 0.000 0.911 278 E CB 0.390 30.081 29.700 -0.016 0.000 0.986 278 E HN 0.455 nan 8.360 nan 0.000 0.446 279 G N 3.002 111.797 108.800 -0.007 0.000 2.179 279 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.260 279 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.260 279 G C 0.214 175.104 174.900 -0.016 0.000 0.977 279 G CA 0.091 45.178 45.100 -0.022 0.000 0.641 279 G HN 0.422 nan 8.290 nan 0.000 0.533 280 K N -0.540 119.861 120.400 0.001 0.000 2.168 280 K HA 0.534 4.851 4.320 -0.004 0.000 0.258 280 K C -0.290 176.333 176.600 0.038 0.000 1.010 280 K CA -0.635 55.659 56.287 0.012 0.000 0.929 280 K CB 0.782 33.306 32.500 0.039 0.000 0.998 280 K HN 0.094 nan 8.250 nan 0.000 0.479 281 F N 0.757 120.645 119.950 -0.103 0.000 2.385 281 F HA 0.424 4.949 4.527 -0.005 0.000 0.336 281 F C -0.527 175.128 175.800 -0.242 0.000 1.100 281 F CA -0.267 57.648 58.000 -0.141 0.000 1.116 281 F CB 1.034 39.968 39.000 -0.109 0.000 1.166 281 F HN 0.495 nan 8.300 nan 0.000 0.511 282 A N 5.013 127.319 122.820 -0.856 0.000 2.422 282 A HA 0.341 4.659 4.320 -0.004 0.000 0.302 282 A C -0.066 177.063 177.584 -0.759 0.000 1.041 282 A CA -0.636 51.012 52.037 -0.649 0.000 0.708 282 A CB 1.016 19.738 19.000 -0.463 0.000 1.257 282 A HN 0.791 nan 8.150 nan 0.000 0.414 283 D N 0.401 120.592 120.400 -0.348 0.000 2.183 283 D HA 0.089 4.727 4.640 -0.004 0.000 0.205 283 D C 0.269 176.722 176.300 0.255 0.000 0.962 283 D CA 2.012 56.011 54.000 -0.001 0.000 0.849 283 D CB 0.238 41.117 40.800 0.131 0.000 0.978 283 D HN 0.742 nan 8.370 nan 0.000 0.488 284 W N -0.666 120.518 121.300 -0.193 0.000 2.923 284 W HA 0.418 5.077 4.660 -0.002 0.000 0.373 284 W C -1.760 174.687 176.519 -0.120 0.000 1.205 284 W CA -0.782 56.517 57.345 -0.077 0.000 1.180 284 W CB 0.627 30.142 29.460 0.090 0.000 1.477 284 W HN -0.491 nan 8.180 nan 0.000 0.581 285 T N 2.268 116.704 114.554 -0.196 0.000 2.770 285 T HA 0.130 4.478 4.350 -0.004 0.000 0.283 285 T C -0.677 173.878 174.700 -0.243 0.000 0.988 285 T CA -0.319 61.566 62.100 -0.357 0.000 0.957 285 T CB 0.200 68.953 68.868 -0.192 0.000 0.930 285 T HN 0.477 nan 8.240 nan 0.000 0.443 286 H N 5.731 124.520 119.070 -0.469 0.000 3.091 286 H HA 0.054 4.608 4.556 -0.004 0.000 0.289 286 H C -1.847 173.409 175.328 -0.119 0.000 0.995 286 H CA -1.382 54.585 56.048 -0.135 0.000 1.461 286 H CB 1.284 30.962 29.762 -0.141 0.000 1.510 286 H HN 0.325 nan 8.280 nan 0.000 0.546 287 P HA -0.047 nan 4.420 nan 0.000 0.223 287 P C 0.900 178.026 177.300 -0.290 0.000 1.151 287 P CA 1.219 64.266 63.100 -0.088 0.000 0.787 287 P CB 0.307 32.010 31.700 0.005 0.000 0.788 288 A N 0.257 122.810 122.820 -0.446 0.000 1.850 288 A HA -0.064 4.253 4.320 -0.004 0.000 0.212 288 A C 2.303 179.518 177.584 -0.614 0.000 1.208 288 A CA 1.804 53.207 52.037 -1.056 0.000 0.609 288 A CB -1.280 16.870 19.000 -1.417 0.000 0.860 288 A HN 0.289 nan 8.150 nan 0.000 0.448 289 S N -1.518 114.018 115.700 -0.274 0.000 2.496 289 S HA 0.031 4.498 4.470 -0.004 0.000 0.224 289 S C 0.582 175.100 174.600 -0.137 0.000 0.996 289 S CA 0.841 58.930 58.200 -0.185 0.000 0.927 289 S CB -0.020 63.109 63.200 -0.118 0.000 0.774 289 S HN 0.398 nan 8.310 nan 0.000 0.524 290 K N 1.075 121.407 120.400 -0.114 0.000 3.129 290 K HA -0.103 4.214 4.320 -0.004 0.000 0.273 290 K C -0.719 175.770 176.600 -0.184 0.000 1.123 290 K CA 0.961 57.177 56.287 -0.118 0.000 0.800 290 K CB -3.145 29.305 32.500 -0.084 0.000 1.238 290 K HN 0.576 nan 8.250 nan 0.000 0.492 291 T N 2.306 116.736 114.554 -0.207 0.000 2.799 291 T HA 0.378 4.725 4.350 -0.004 0.000 0.286 291 T C -2.500 171.921 174.700 -0.465 0.000 0.973 291 T CA -1.556 60.348 62.100 -0.327 0.000 1.035 291 T CB 1.695 70.404 68.868 -0.264 0.000 0.932 291 T HN -0.118 nan 8.240 nan 0.000 0.469 292 P HA 0.231 nan 4.420 nan 0.000 0.275 292 P C -0.515 176.430 177.300 -0.591 0.000 1.276 292 P CA -0.307 62.399 63.100 -0.656 0.000 0.782 292 P CB 0.299 31.513 31.700 -0.809 0.000 0.851 293 M N 3.734 122.894 119.600 -0.735 0.000 2.423 293 M HA 0.418 4.895 4.480 -0.004 0.000 0.335 293 M C 0.239 176.226 176.300 -0.522 0.000 1.177 293 M CA -0.855 53.993 55.300 -0.753 0.000 1.038 293 M CB 0.765 32.441 32.600 -1.540 0.000 1.641 293 M HN 0.175 nan 8.290 nan 0.000 0.455 294 I N 1.615 122.005 120.570 -0.301 0.000 2.392 294 I HA 0.343 4.510 4.170 -0.004 0.000 0.295 294 I C 0.068 176.176 176.117 -0.015 0.000 0.985 294 I CA -0.711 60.470 61.300 -0.198 0.000 1.221 294 I CB 1.254 39.043 38.000 -0.352 0.000 1.366 294 I HN 0.517 nan 8.210 nan 0.000 0.467 295 K N 5.002 125.372 120.400 -0.051 0.000 2.213 295 K HA 0.723 5.041 4.320 -0.004 0.000 0.270 295 K C -0.759 175.738 176.600 -0.171 0.000 1.002 295 K CA -0.278 55.903 56.287 -0.176 0.000 0.868 295 K CB 1.432 33.641 32.500 -0.486 0.000 1.093 295 K HN 0.694 nan 8.250 nan 0.000 0.454 296 A N 3.917 126.615 122.820 -0.204 0.000 2.304 296 A HA 0.555 4.873 4.320 -0.004 0.000 0.301 296 A C -1.029 176.320 177.584 -0.391 0.000 1.132 296 A CA -0.471 51.425 52.037 -0.236 0.000 0.819 296 A CB 0.691 19.483 19.000 -0.346 0.000 1.094 296 A HN 0.726 nan 8.150 nan 0.000 0.492 297 Q N 0.386 119.926 119.800 -0.433 0.000 2.323 297 Q HA 0.438 4.775 4.340 -0.004 0.000 0.271 297 Q C -0.979 174.657 176.000 -0.606 0.000 1.048 297 Q CA -0.556 54.867 55.803 -0.633 0.000 0.792 297 Q CB 1.377 29.620 28.738 -0.825 0.000 1.280 297 Q HN 0.933 nan 8.270 nan 0.000 0.441 298 H N -0.425 118.677 119.070 0.054 0.000 1.736 298 H HA -0.154 4.400 4.556 -0.004 0.000 0.327 298 H C -2.133 173.224 175.328 0.048 0.000 0.823 298 H CA -0.015 56.088 56.048 0.092 0.000 1.082 298 H CB -1.120 28.741 29.762 0.165 0.000 1.537 298 H HN 0.369 nan 8.280 nan 0.000 0.284 299 P HA 0.061 nan 4.420 nan 0.000 0.220 299 P C 0.299 177.613 177.300 0.024 0.000 1.778 299 P CA -0.139 62.927 63.100 -0.056 0.000 0.912 299 P CB 0.454 31.898 31.700 -0.426 0.000 1.861 300 E N -0.416 119.880 120.200 0.160 0.000 2.070 300 E HA -0.230 4.117 4.350 -0.004 0.000 0.197 300 E C 1.573 178.222 176.600 0.083 0.000 1.004 300 E CA 1.582 58.073 56.400 0.152 0.000 0.805 300 E CB -0.861 28.921 29.700 0.137 0.000 0.744 300 E HN 0.345 nan 8.360 nan 0.000 0.451 301 Y N 1.287 121.580 120.300 -0.011 0.000 2.145 301 Y HA -0.220 4.328 4.550 -0.004 0.000 0.286 301 Y C 1.797 177.644 175.900 -0.090 0.000 1.145 301 Y CA 1.862 59.939 58.100 -0.039 0.000 1.148 301 Y CB 0.098 38.523 38.460 -0.057 0.000 0.981 301 Y HN -0.002 nan 8.280 nan 0.000 0.507 302 E N -1.100 119.082 120.200 -0.030 0.000 2.204 302 E HA -0.125 4.222 4.350 -0.004 0.000 0.194 302 E C 2.088 178.641 176.600 -0.078 0.000 0.989 302 E CA 1.681 57.992 56.400 -0.149 0.000 0.824 302 E CB -0.248 29.513 29.700 0.102 0.000 0.756 302 E HN 0.371 nan 8.360 nan 0.000 0.477 303 T N -0.182 114.370 114.554 -0.003 0.000 2.770 303 T HA -0.127 4.220 4.350 -0.004 0.000 0.258 303 T C 1.323 176.018 174.700 -0.009 0.000 1.039 303 T CA 1.031 63.168 62.100 0.062 0.000 1.143 303 T CB -0.461 68.472 68.868 0.108 0.000 0.866 303 T HN 0.431 nan 8.240 nan 0.000 0.428 304 W N 1.864 123.016 121.300 -0.246 0.000 2.338 304 W HA -0.082 4.576 4.660 -0.004 0.000 0.304 304 W C 1.843 178.132 176.519 -0.383 0.000 1.212 304 W CA 0.614 57.758 57.345 -0.334 0.000 1.264 304 W CB -0.585 28.575 29.460 -0.500 0.000 1.142 304 W HN 0.222 nan 8.180 nan 0.000 0.512 305 I N 2.264 122.385 120.570 -0.748 0.000 2.236 305 I HA -0.378 3.789 4.170 -0.004 0.000 0.249 305 I C 1.260 176.834 176.117 -0.906 0.000 1.102 305 I CA 2.380 62.968 61.300 -1.187 0.000 1.365 305 I CB -0.369 36.968 38.000 -1.105 0.000 1.051 305 I HN 0.269 nan 8.210 nan 0.000 0.420 306 N N -0.215 118.143 118.700 -0.570 0.000 2.338 306 N HA 0.192 4.929 4.740 -0.004 0.000 0.251 306 N C 0.040 175.372 175.510 -0.297 0.000 1.199 306 N CA 0.013 52.840 53.050 -0.371 0.000 0.879 306 N CB -0.158 38.199 38.487 -0.216 0.000 1.159 306 N HN 0.181 nan 8.380 nan 0.000 0.514 307 G N -0.520 108.058 108.800 -0.369 0.000 2.535 307 G HA2 0.290 4.247 3.960 -0.004 0.000 0.303 307 G HA3 0.290 4.247 3.960 -0.004 0.000 0.303 307 G C 0.943 175.683 174.900 -0.266 0.000 1.237 307 G CA 0.028 44.977 45.100 -0.252 0.000 0.986 307 G HN 0.163 nan 8.290 nan 0.000 0.494 308 T N -2.348 112.080 114.554 -0.210 0.000 2.833 308 T HA -0.164 4.184 4.350 -0.004 0.000 0.269 308 T C 1.859 176.382 174.700 -0.295 0.000 1.054 308 T CA 2.162 64.116 62.100 -0.243 0.000 1.135 308 T CB -0.427 68.296 68.868 -0.240 0.000 0.869 308 T HN 0.536 nan 8.240 nan 0.000 0.466 309 H N 0.388 119.356 119.070 -0.170 0.000 2.317 309 H HA 0.314 4.867 4.556 -0.004 0.000 0.304 309 H C 2.692 177.900 175.328 -0.200 0.000 1.067 309 H CA 1.419 57.415 56.048 -0.088 0.000 1.352 309 H CB -0.719 29.075 29.762 0.053 0.000 1.398 309 H HN 0.476 nan 8.280 nan 0.000 0.510 310 G N 0.314 108.835 108.800 -0.465 0.000 2.418 310 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.217 310 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.217 310 G C 1.858 176.301 174.900 -0.762 0.000 1.158 310 G CA 0.856 45.239 45.100 -1.195 0.000 0.771 310 G HN 0.505 nan 8.290 nan 0.000 0.545 311 A N 0.644 123.139 122.820 -0.543 0.000 2.070 311 A HA 0.366 4.684 4.320 -0.004 0.000 0.220 311 A C 2.422 179.879 177.584 -0.212 0.000 1.159 311 A CA 1.954 53.786 52.037 -0.343 0.000 0.656 311 A CB -0.308 18.533 19.000 -0.265 0.000 0.800 311 A HN 0.833 nan 8.150 nan 0.000 0.453 312 A N -2.040 120.675 122.820 -0.174 0.000 2.345 312 A HA 0.459 4.776 4.320 -0.004 0.000 0.225 312 A C 1.623 179.190 177.584 -0.028 0.000 1.243 312 A CA 0.976 52.960 52.037 -0.087 0.000 0.875 312 A CB -0.768 18.184 19.000 -0.080 0.000 0.929 312 A HN 1.788 nan 8.150 nan 0.000 0.502 313 G N -1.101 107.679 108.800 -0.033 0.000 2.162 313 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.260 313 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.260 313 G C 0.193 175.195 174.900 0.170 0.000 0.976 313 G CA 0.185 45.325 45.100 0.067 0.000 0.655 313 G HN 0.837 nan 8.290 nan 0.000 0.533 314 V N 1.537 121.573 119.914 0.202 0.000 2.439 314 V HA 0.492 4.609 4.120 -0.004 0.000 0.271 314 V C 1.000 177.367 176.094 0.454 0.000 1.040 314 V CA 0.577 63.046 62.300 0.281 0.000 1.002 314 V CB 1.152 33.174 31.823 0.331 0.000 1.000 314 V HN 0.301 nan 8.190 nan 0.000 0.477 315 T N 3.743 118.462 114.554 0.275 0.000 2.929 315 T HA 0.173 4.520 4.350 -0.004 0.000 0.284 315 T C 1.314 175.950 174.700 -0.106 0.000 1.014 315 T CA -0.499 61.673 62.100 0.121 0.000 1.051 315 T CB 1.220 70.133 68.868 0.076 0.000 1.028 315 T HN 0.853 nan 8.240 nan 0.000 0.485 316 C N 1.899 120.919 119.300 -0.468 0.000 2.385 316 C HA -0.178 4.279 4.460 -0.004 0.000 0.275 316 C C 2.896 177.852 174.990 -0.058 0.000 1.199 316 C CA 1.103 59.927 59.018 -0.323 0.000 1.782 316 C CB -1.549 25.925 27.740 -0.442 0.000 2.068 316 C HN 0.979 nan 8.230 nan 0.000 0.471 317 A N 0.779 123.552 122.820 -0.077 0.000 1.968 317 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 317 A C 1.683 179.242 177.584 -0.043 0.000 1.169 317 A CA 1.867 53.883 52.037 -0.035 0.000 0.638 317 A CB -0.515 18.452 19.000 -0.056 0.000 0.812 317 A HN 0.530 nan 8.150 nan 0.000 0.446 318 D N -0.529 119.861 120.400 -0.017 0.000 2.149 318 D HA -0.135 4.503 4.640 -0.004 0.000 0.198 318 D C 1.689 177.975 176.300 -0.023 0.000 0.990 318 D CA 1.587 55.587 54.000 0.000 0.000 0.839 318 D CB -0.367 40.468 40.800 0.058 0.000 0.948 318 D HN 0.495 nan 8.370 nan 0.000 0.460 319 C N -1.303 117.973 119.300 -0.041 0.000 2.700 319 C HA 0.162 4.619 4.460 -0.004 0.000 0.297 319 C C 1.896 176.728 174.990 -0.263 0.000 1.293 319 C CA -0.236 58.694 59.018 -0.146 0.000 1.756 319 C CB -0.340 27.284 27.740 -0.194 0.000 2.210 319 C HN 0.438 nan 8.230 nan 0.000 0.553 320 H N -0.882 118.154 119.070 -0.056 0.000 2.874 320 H HA 0.324 4.877 4.556 -0.004 0.000 0.264 320 H C 0.642 175.939 175.328 -0.051 0.000 1.007 320 H CA 0.618 56.640 56.048 -0.044 0.000 1.207 320 H CB 0.390 30.159 29.762 0.011 0.000 1.487 320 H HN 0.417 nan 8.280 nan 0.000 0.505 321 M N 1.610 121.216 119.600 0.009 0.000 3.402 321 M HA 0.127 4.605 4.480 -0.004 0.000 0.372 321 M C 0.020 176.205 176.300 -0.191 0.000 1.610 321 M CA -0.292 54.946 55.300 -0.104 0.000 0.650 321 M CB 1.233 33.777 32.600 -0.093 0.000 1.421 321 M HN -0.050 nan 8.290 nan 0.000 0.493 322 S N -0.642 114.975 115.700 -0.139 0.000 2.603 322 S HA 0.414 4.882 4.470 -0.004 0.000 0.268 322 S C -0.386 174.143 174.600 -0.118 0.000 1.317 322 S CA -0.339 57.778 58.200 -0.138 0.000 1.012 322 S CB 0.681 63.855 63.200 -0.043 0.000 0.926 322 S HN 0.336 nan 8.310 nan 0.000 0.539 323 Y N 0.787 121.116 120.300 0.049 0.000 2.511 323 Y HA 0.385 4.933 4.550 -0.004 0.000 0.332 323 Y C 1.234 177.168 175.900 0.057 0.000 1.177 323 Y CA 0.406 58.542 58.100 0.060 0.000 1.422 323 Y CB 0.674 39.170 38.460 0.060 0.000 1.271 323 Y HN 0.778 nan 8.280 nan 0.000 0.550 324 T N 4.009 118.708 114.554 0.242 0.000 2.881 324 T HA 0.350 4.698 4.350 -0.004 0.000 0.290 324 T C -0.085 174.701 174.700 0.143 0.000 1.000 324 T CA -0.924 61.270 62.100 0.157 0.000 0.978 324 T CB 0.612 69.553 68.868 0.122 0.000 0.997 324 T HN 0.693 nan 8.240 nan 0.000 0.443 325 R N 3.096 123.660 120.500 0.106 0.000 3.351 325 R HA 0.243 4.580 4.340 -0.004 0.000 0.296 325 R C 1.825 178.166 176.300 0.068 0.000 1.427 325 R CA 0.249 56.398 56.100 0.082 0.000 1.257 325 R CB -0.431 29.907 30.300 0.063 0.000 1.378 325 R HN 0.749 nan 8.270 nan 0.000 0.610 326 S N -0.909 114.835 115.700 0.074 0.000 2.392 326 S HA -0.174 4.293 4.470 -0.004 0.000 0.225 326 S C 0.809 175.435 174.600 0.045 0.000 1.041 326 S CA 1.284 59.519 58.200 0.058 0.000 1.100 326 S CB -0.165 63.070 63.200 0.058 0.000 1.029 326 S HN 0.330 nan 8.310 nan 0.000 0.424 327 D N 1.440 121.867 120.400 0.045 0.000 2.387 327 D HA 0.150 4.788 4.640 -0.004 0.000 0.264 327 D C 1.811 178.131 176.300 0.034 0.000 1.216 327 D CA 0.411 54.432 54.000 0.035 0.000 1.138 327 D CB -0.582 40.237 40.800 0.032 0.000 1.176 327 D HN 0.466 nan 8.370 nan 0.000 0.522 328 D N 0.598 121.017 120.400 0.031 0.000 2.303 328 D HA -0.292 4.346 4.640 -0.004 0.000 0.190 328 D C 0.570 176.886 176.300 0.027 0.000 1.011 328 D CA 1.827 55.843 54.000 0.027 0.000 0.860 328 D CB 0.071 40.886 40.800 0.025 0.000 0.961 328 D HN 0.294 nan 8.370 nan 0.000 0.453 329 K N -1.600 118.819 120.400 0.032 0.000 2.200 329 K HA 0.104 4.422 4.320 -0.004 0.000 0.138 329 K C -0.580 176.041 176.600 0.035 0.000 1.827 329 K CA -0.204 56.102 56.287 0.031 0.000 1.007 329 K CB 0.782 33.296 32.500 0.023 0.000 1.824 329 K HN -0.045 nan 8.250 nan 0.000 0.423 330 K N 2.717 123.143 120.400 0.044 0.000 2.240 330 K HA 0.187 4.504 4.320 -0.004 0.000 0.271 330 K C -0.549 176.095 176.600 0.073 0.000 1.018 330 K CA -0.480 55.838 56.287 0.052 0.000 0.874 330 K CB 1.198 33.733 32.500 0.058 0.000 1.098 330 K HN 0.029 nan 8.250 nan 0.000 0.458 331 K N 4.048 124.488 120.400 0.067 0.000 2.298 331 K HA 0.307 4.624 4.320 -0.004 0.000 0.280 331 K C -0.114 176.598 176.600 0.188 0.000 1.032 331 K CA -0.450 55.906 56.287 0.114 0.000 0.958 331 K CB 0.362 32.905 32.500 0.072 0.000 0.978 331 K HN 0.493 nan 8.250 nan 0.000 0.472 332 I N -1.573 119.154 120.570 0.262 0.000 2.957 332 I HA 0.374 4.542 4.170 -0.004 0.000 0.310 332 I C -0.704 175.636 176.117 0.371 0.000 1.063 332 I CA -1.147 60.336 61.300 0.305 0.000 1.033 332 I CB 2.304 40.422 38.000 0.198 0.000 1.230 332 I HN 0.483 nan 8.210 nan 0.000 0.447 333 S N 2.120 117.996 115.700 0.293 0.000 2.528 333 S HA 0.167 4.634 4.470 -0.004 0.000 0.277 333 S C 0.143 174.826 174.600 0.138 0.000 1.297 333 S CA -0.436 57.779 58.200 0.026 0.000 1.052 333 S CB 0.802 63.979 63.200 -0.038 0.000 0.917 333 S HN 0.716 nan 8.310 nan 0.000 0.492 334 S N 1.309 117.015 115.700 0.010 0.000 2.549 334 S HA 0.049 4.516 4.470 -0.004 0.000 0.286 334 S C -0.016 174.499 174.600 -0.143 0.000 1.314 334 S CA -0.168 58.044 58.200 0.020 0.000 1.062 334 S CB 0.028 63.227 63.200 -0.001 0.000 0.865 334 S HN 0.724 nan 8.310 nan 0.000 0.498 335 H N 2.862 121.755 119.070 -0.296 0.000 2.469 335 H HA 0.260 4.813 4.556 -0.004 0.000 0.286 335 H C -1.135 173.566 175.328 -1.045 0.000 1.106 335 H CA -0.321 55.274 56.048 -0.754 0.000 1.055 335 H CB 0.120 29.613 29.762 -0.450 0.000 1.618 335 H HN 0.606 nan 8.280 nan 0.000 0.559 336 W N 2.085 122.940 121.300 -0.742 0.000 2.295 336 W HA 0.252 4.910 4.660 -0.004 0.000 0.333 336 W C -1.261 174.999 176.519 -0.431 0.000 0.990 336 W CA -1.778 55.261 57.345 -0.511 0.000 1.453 336 W CB 0.078 29.386 29.460 -0.252 0.000 1.263 336 W HN 0.189 nan 8.180 nan 0.000 0.380 337 W N 6.737 128.085 121.300 0.080 0.000 2.433 337 W HA 0.390 5.047 4.660 -0.004 0.000 0.331 337 W C 0.292 176.695 176.519 -0.193 0.000 1.110 337 W CA -0.334 56.946 57.345 -0.108 0.000 1.450 337 W CB 0.356 29.694 29.460 -0.204 0.000 1.348 337 W HN 0.180 nan 8.180 nan 0.000 0.415 338 T N 0.861 115.375 114.554 -0.067 0.000 2.645 338 T HA 0.198 4.546 4.350 -0.004 0.000 0.300 338 T C -0.518 174.128 174.700 -0.090 0.000 1.210 338 T CA -0.451 61.539 62.100 -0.184 0.000 1.034 338 T CB 1.450 69.981 68.868 -0.563 0.000 1.537 338 T HN 0.058 nan 8.240 nan 0.000 0.492 339 S N 1.589 117.204 115.700 -0.141 0.000 2.498 339 S HA 0.275 4.743 4.470 -0.004 0.000 0.281 339 S C -1.668 172.791 174.600 -0.235 0.000 1.265 339 S CA -1.019 57.112 58.200 -0.115 0.000 1.071 339 S CB 0.621 63.761 63.200 -0.101 0.000 0.894 339 S HN 0.446 nan 8.310 nan 0.000 0.491 340 P HA -0.093 nan 4.420 nan 0.000 0.219 340 P C 1.409 178.571 177.300 -0.228 0.000 1.146 340 P CA 0.993 63.917 63.100 -0.294 0.000 0.808 340 P CB 0.061 31.553 31.700 -0.347 0.000 0.779 341 M N -0.955 118.523 119.600 -0.204 0.000 2.539 341 M HA -0.122 4.356 4.480 -0.004 0.000 0.261 341 M C 1.596 177.821 176.300 -0.126 0.000 1.069 341 M CA 1.384 56.589 55.300 -0.158 0.000 1.081 341 M CB -1.165 31.353 32.600 -0.137 0.000 1.412 341 M HN 0.068 nan 8.290 nan 0.000 0.482 342 K N 0.154 120.462 120.400 -0.154 0.000 2.147 342 K HA -0.113 4.204 4.320 -0.004 0.000 0.205 342 K C 0.505 177.052 176.600 -0.089 0.000 1.049 342 K CA 0.546 56.758 56.287 -0.126 0.000 0.936 342 K CB -0.137 32.247 32.500 -0.193 0.000 0.722 342 K HN 0.200 nan 8.250 nan 0.000 0.446 343 D N 1.069 121.403 120.400 -0.110 0.000 2.346 343 D HA 0.005 4.642 4.640 -0.004 0.000 0.260 343 D C -1.547 174.731 176.300 -0.037 0.000 1.252 343 D CA -2.080 51.886 54.000 -0.058 0.000 0.895 343 D CB 1.216 41.976 40.800 -0.066 0.000 1.097 343 D HN -0.017 nan 8.370 nan 0.000 0.489 344 P HA -0.135 nan 4.420 nan 0.000 0.220 344 P C 0.473 177.772 177.300 -0.002 0.000 1.148 344 P CA 1.003 64.099 63.100 -0.007 0.000 0.803 344 P CB 0.375 32.078 31.700 0.005 0.000 0.782 345 E N -0.710 119.492 120.200 0.004 0.000 2.489 345 E HA 0.116 4.463 4.350 -0.004 0.000 0.193 345 E C 0.389 176.995 176.600 0.010 0.000 1.057 345 E CA -0.207 56.201 56.400 0.013 0.000 0.866 345 E CB -0.319 29.394 29.700 0.021 0.000 0.916 345 E HN -0.047 nan 8.360 nan 0.000 0.500 346 M N 0.418 120.012 119.600 -0.010 0.000 2.210 346 M HA -0.282 4.195 4.480 -0.004 0.000 0.198 346 M C 0.477 176.780 176.300 0.005 0.000 0.319 346 M CA 0.730 56.019 55.300 -0.018 0.000 0.399 346 M CB -1.595 30.998 32.600 -0.011 0.000 1.227 346 M HN 0.134 nan 8.290 nan 0.000 0.931 347 R N 0.242 120.746 120.500 0.007 0.000 2.096 347 R HA 0.024 4.361 4.340 -0.004 0.000 0.235 347 R C 2.319 178.637 176.300 0.030 0.000 1.127 347 R CA 1.837 57.953 56.100 0.027 0.000 0.968 347 R CB -0.361 29.959 30.300 0.034 0.000 0.861 347 R HN 0.644 nan 8.270 nan 0.000 0.440 348 A N 0.490 123.311 122.820 0.002 0.000 1.892 348 A HA -0.236 4.081 4.320 -0.004 0.000 0.218 348 A C 2.298 179.903 177.584 0.034 0.000 1.188 348 A CA 1.831 53.867 52.037 -0.003 0.000 0.631 348 A CB -1.093 17.868 19.000 -0.066 0.000 0.822 348 A HN 0.509 nan 8.150 nan 0.000 0.447 349 C N -0.933 118.398 119.300 0.051 0.000 2.429 349 C HA -0.051 4.407 4.460 -0.004 0.000 0.277 349 C C 2.605 177.709 174.990 0.190 0.000 1.262 349 C CA 0.961 60.072 59.018 0.154 0.000 1.733 349 C CB -1.380 26.442 27.740 0.137 0.000 2.010 349 C HN 0.571 nan 8.230 nan 0.000 0.483 350 R N 0.726 121.301 120.500 0.126 0.000 2.323 350 R HA -0.025 4.313 4.340 -0.004 0.000 0.198 350 R C 2.102 178.449 176.300 0.079 0.000 0.988 350 R CA 0.286 56.457 56.100 0.119 0.000 1.041 350 R CB -0.214 30.140 30.300 0.091 0.000 0.926 350 R HN 0.609 nan 8.270 nan 0.000 0.476 351 Q N -0.110 119.731 119.800 0.068 0.000 2.170 351 Q HA -0.150 4.188 4.340 -0.004 0.000 0.203 351 Q C 1.850 177.866 176.000 0.026 0.000 0.976 351 Q CA 1.374 57.210 55.803 0.055 0.000 0.858 351 Q CB 0.004 28.785 28.738 0.071 0.000 0.907 351 Q HN 0.416 nan 8.270 nan 0.000 0.433 352 C N -1.241 118.052 119.300 -0.010 0.000 2.406 352 C HA 0.104 4.561 4.460 -0.004 0.000 0.343 352 C C 1.421 176.319 174.990 -0.153 0.000 1.397 352 C CA -0.385 58.561 59.018 -0.120 0.000 2.069 352 C CB -0.593 27.002 27.740 -0.242 0.000 2.374 352 C HN 0.430 nan 8.230 nan 0.000 0.545 353 H N 2.320 121.439 119.070 0.082 0.000 2.794 353 H HA 0.114 4.667 4.556 -0.004 0.000 0.256 353 H C 1.512 176.873 175.328 0.056 0.000 1.637 353 H CA 0.509 56.604 56.048 0.078 0.000 1.222 353 H CB -0.161 29.669 29.762 0.114 0.000 1.545 353 H HN 0.577 nan 8.280 nan 0.000 0.518 354 S N -0.026 115.735 115.700 0.102 0.000 2.474 354 S HA -0.153 4.314 4.470 -0.004 0.000 0.235 354 S C 1.380 176.015 174.600 0.058 0.000 0.997 354 S CA 0.906 59.149 58.200 0.072 0.000 0.949 354 S CB 0.055 63.280 63.200 0.043 0.000 0.766 354 S HN 0.512 nan 8.310 nan 0.000 0.517 355 D N 0.389 120.823 120.400 0.058 0.000 2.340 355 D HA 0.075 4.713 4.640 -0.004 0.000 0.220 355 D C 0.194 176.492 176.300 -0.005 0.000 1.039 355 D CA 0.172 54.183 54.000 0.019 0.000 0.866 355 D CB -0.009 40.794 40.800 0.005 0.000 0.913 355 D HN 0.152 nan 8.370 nan 0.000 0.523 356 K N 1.062 121.486 120.400 0.039 0.000 2.164 356 K HA 0.310 4.627 4.320 -0.004 0.000 0.258 356 K C 0.352 176.994 176.600 0.069 0.000 0.951 356 K CA -0.491 55.810 56.287 0.023 0.000 0.844 356 K CB 1.678 34.248 32.500 0.117 0.000 1.099 356 K HN 0.143 nan 8.250 nan 0.000 0.435 357 T N -1.067 113.533 114.554 0.076 0.000 2.899 357 T HA 0.194 4.541 4.350 -0.004 0.000 0.295 357 T C -1.745 173.019 174.700 0.105 0.000 1.033 357 T CA -1.444 60.706 62.100 0.084 0.000 1.084 357 T CB 0.913 69.826 68.868 0.075 0.000 0.979 357 T HN 0.141 nan 8.240 nan 0.000 0.532 358 P HA -0.099 nan 4.420 nan 0.000 0.216 358 P C 1.060 178.380 177.300 0.034 0.000 1.153 358 P CA 1.045 64.170 63.100 0.042 0.000 0.858 358 P CB 0.021 31.735 31.700 0.024 0.000 0.789 359 D N -2.480 117.948 120.400 0.047 0.000 2.178 359 D HA -0.178 4.459 4.640 -0.004 0.000 0.202 359 D C 1.802 178.126 176.300 0.040 0.000 0.974 359 D CA 0.778 54.798 54.000 0.034 0.000 0.841 359 D CB -0.638 40.185 40.800 0.039 0.000 0.953 359 D HN 0.103 nan 8.370 nan 0.000 0.478 360 Y N 0.819 121.109 120.300 -0.017 0.000 2.114 360 Y HA -0.153 4.394 4.550 -0.004 0.000 0.284 360 Y C 2.003 177.880 175.900 -0.038 0.000 1.143 360 Y CA 1.527 59.612 58.100 -0.025 0.000 1.135 360 Y CB -0.414 38.031 38.460 -0.025 0.000 0.980 360 Y HN -0.047 nan 8.280 nan 0.000 0.499 361 L N 0.289 121.502 121.223 -0.016 0.000 2.043 361 L HA -0.293 4.045 4.340 -0.004 0.000 0.212 361 L C 2.416 179.179 176.870 -0.179 0.000 1.075 361 L CA 1.956 56.728 54.840 -0.113 0.000 0.752 361 L CB -0.586 41.457 42.059 -0.026 0.000 0.891 361 L HN 0.177 nan 8.230 nan 0.000 0.432 362 K N -0.226 120.094 120.400 -0.132 0.000 2.097 362 K HA -0.135 4.182 4.320 -0.004 0.000 0.205 362 K C 2.368 178.896 176.600 -0.119 0.000 1.050 362 K CA 1.619 57.830 56.287 -0.126 0.000 0.938 362 K CB -0.209 32.243 32.500 -0.079 0.000 0.718 362 K HN 0.417 nan 8.250 nan 0.000 0.442 363 S N 0.778 116.389 115.700 -0.148 0.000 2.406 363 S HA -0.040 4.427 4.470 -0.004 0.000 0.228 363 S C 1.913 176.443 174.600 -0.117 0.000 1.020 363 S CA 0.455 58.586 58.200 -0.116 0.000 0.965 363 S CB -0.026 63.096 63.200 -0.130 0.000 0.798 363 S HN 0.127 nan 8.310 nan 0.000 0.488 364 R N 1.048 121.392 120.500 -0.261 0.000 2.153 364 R HA 0.235 4.572 4.340 -0.004 0.000 0.218 364 R C 2.287 178.612 176.300 0.041 0.000 1.072 364 R CA 0.792 56.785 56.100 -0.178 0.000 0.990 364 R CB -1.519 28.585 30.300 -0.327 0.000 0.889 364 R HN 0.459 nan 8.270 nan 0.000 0.452 365 V N 1.408 121.297 119.914 -0.041 0.000 2.307 365 V HA -0.161 3.957 4.120 -0.004 0.000 0.245 365 V C 2.384 178.506 176.094 0.047 0.000 1.045 365 V CA 1.417 63.679 62.300 -0.063 0.000 1.024 365 V CB -0.446 31.144 31.823 -0.388 0.000 0.651 365 V HN 0.164 nan 8.190 nan 0.000 0.449 366 L N -1.276 119.970 121.223 0.038 0.000 2.201 366 L HA -0.142 4.196 4.340 -0.004 0.000 0.212 366 L C 2.334 179.270 176.870 0.109 0.000 1.105 366 L CA 1.399 56.289 54.840 0.083 0.000 0.775 366 L CB -0.616 41.493 42.059 0.083 0.000 0.913 366 L HN 0.314 nan 8.230 nan 0.000 0.440 367 F N 0.973 120.916 119.950 -0.013 0.000 2.126 367 F HA -0.278 4.247 4.527 -0.004 0.000 0.299 367 F C 2.428 178.233 175.800 0.009 0.000 1.096 367 F CA 2.078 60.075 58.000 -0.005 0.000 1.255 367 F CB -0.054 38.934 39.000 -0.019 0.000 0.997 367 F HN -0.047 nan 8.300 nan 0.000 0.479 368 T N -0.248 114.422 114.554 0.193 0.000 2.770 368 T HA -0.153 4.194 4.350 -0.004 0.000 0.258 368 T C 1.828 176.516 174.700 -0.019 0.000 1.039 368 T CA 1.421 63.584 62.100 0.105 0.000 1.143 368 T CB -0.271 68.727 68.868 0.217 0.000 0.866 368 T HN 0.328 nan 8.240 nan 0.000 0.428 369 Q N 0.802 120.572 119.800 -0.051 0.000 2.084 369 Q HA -0.115 4.222 4.340 -0.004 0.000 0.202 369 Q C 2.329 178.066 176.000 -0.439 0.000 0.978 369 Q CA 1.315 56.960 55.803 -0.263 0.000 0.844 369 Q CB -0.208 28.323 28.738 -0.344 0.000 0.898 369 Q HN 0.387 nan 8.270 nan 0.000 0.426 370 K N 1.279 121.533 120.400 -0.243 0.000 2.032 370 K HA -0.172 4.146 4.320 -0.004 0.000 0.209 370 K C 2.011 178.557 176.600 -0.089 0.000 1.048 370 K CA 1.383 57.609 56.287 -0.102 0.000 0.927 370 K CB 0.045 32.547 32.500 0.004 0.000 0.712 370 K HN 0.013 nan 8.250 nan 0.000 0.441 371 R N -0.570 119.851 120.500 -0.133 0.000 2.115 371 R HA -0.026 4.312 4.340 -0.004 0.000 0.226 371 R C 2.194 178.452 176.300 -0.070 0.000 1.100 371 R CA 1.670 57.699 56.100 -0.119 0.000 0.980 371 R CB -0.179 30.007 30.300 -0.189 0.000 0.875 371 R HN 0.279 nan 8.270 nan 0.000 0.445 372 T N 0.540 115.053 114.554 -0.069 0.000 2.770 372 T HA -0.099 4.248 4.350 -0.004 0.000 0.263 372 T C 1.341 176.033 174.700 -0.013 0.000 1.039 372 T CA 0.978 63.060 62.100 -0.030 0.000 1.142 372 T CB -0.266 68.593 68.868 -0.016 0.000 0.868 372 T HN 0.117 nan 8.240 nan 0.000 0.435 373 F N 2.271 122.104 119.950 -0.195 0.000 2.134 373 F HA -0.126 4.399 4.527 -0.004 0.000 0.299 373 F C 1.969 177.740 175.800 -0.048 0.000 1.097 373 F CA 1.275 59.193 58.000 -0.137 0.000 1.264 373 F CB -0.218 38.627 39.000 -0.258 0.000 1.001 373 F HN 0.056 nan 8.300 nan 0.000 0.479 374 D N 0.130 120.583 120.400 0.089 0.000 2.117 374 D HA -0.180 4.457 4.640 -0.004 0.000 0.197 374 D C 2.480 178.748 176.300 -0.052 0.000 0.987 374 D CA 1.022 55.043 54.000 0.035 0.000 0.829 374 D CB -0.503 40.323 40.800 0.043 0.000 0.961 374 D HN 0.301 nan 8.370 nan 0.000 0.460 375 L N 0.286 121.475 121.223 -0.057 0.000 2.109 375 L HA -0.112 4.225 4.340 -0.004 0.000 0.207 375 L C 2.264 179.082 176.870 -0.086 0.000 1.086 375 L CA 0.547 55.352 54.840 -0.059 0.000 0.760 375 L CB -0.117 41.921 42.059 -0.036 0.000 0.910 375 L HN 0.073 nan 8.230 nan 0.000 0.437 376 L N 0.186 121.333 121.223 -0.127 0.000 1.989 376 L HA -0.259 4.078 4.340 -0.004 0.000 0.211 376 L C 2.342 179.051 176.870 -0.267 0.000 1.071 376 L CA 1.875 56.613 54.840 -0.169 0.000 0.749 376 L CB -0.596 41.331 42.059 -0.221 0.000 0.890 376 L HN 0.146 nan 8.230 nan 0.000 0.431 377 L N -0.384 120.638 121.223 -0.334 0.000 2.043 377 L HA -0.263 4.075 4.340 -0.004 0.000 0.212 377 L C 2.655 179.421 176.870 -0.175 0.000 1.075 377 L CA 1.432 56.109 54.840 -0.272 0.000 0.752 377 L CB -1.043 40.887 42.059 -0.215 0.000 0.891 377 L HN 0.470 nan 8.230 nan 0.000 0.432 378 A N -0.369 122.372 122.820 -0.131 0.000 1.968 378 A HA -0.011 4.306 4.320 -0.004 0.000 0.217 378 A C 2.524 180.044 177.584 -0.107 0.000 1.169 378 A CA 1.302 53.285 52.037 -0.090 0.000 0.638 378 A CB -0.509 18.454 19.000 -0.061 0.000 0.812 378 A HN 0.386 nan 8.150 nan 0.000 0.446 379 A N -0.368 122.377 122.820 -0.126 0.000 1.933 379 A HA -0.200 4.117 4.320 -0.004 0.000 0.218 379 A C 2.077 179.493 177.584 -0.280 0.000 1.175 379 A CA 1.615 53.584 52.037 -0.112 0.000 0.628 379 A CB -0.495 18.498 19.000 -0.012 0.000 0.814 379 A HN 0.645 nan 8.150 nan 0.000 0.444 380 Q N -0.710 118.797 119.800 -0.489 0.000 2.230 380 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 380 Q C 1.845 177.627 176.000 -0.363 0.000 0.963 380 Q CA 1.185 56.554 55.803 -0.724 0.000 0.866 380 Q CB -0.071 28.176 28.738 -0.819 0.000 0.931 380 Q HN 0.746 nan 8.270 nan 0.000 0.452 381 E N 0.131 120.220 120.200 -0.185 0.000 2.072 381 E HA -0.139 4.209 4.350 -0.004 0.000 0.190 381 E C 2.042 178.560 176.600 -0.136 0.000 0.982 381 E CA 1.033 57.370 56.400 -0.106 0.000 0.803 381 E CB 0.047 29.756 29.700 0.014 0.000 0.755 381 E HN 0.127 nan 8.360 nan 0.000 0.453 382 V N 0.287 120.142 119.914 -0.097 0.000 2.667 382 V HA -0.180 3.937 4.120 -0.004 0.000 0.252 382 V C 2.180 178.250 176.094 -0.040 0.000 1.065 382 V CA 1.907 64.172 62.300 -0.058 0.000 1.083 382 V CB 0.129 31.928 31.823 -0.039 0.000 0.692 382 V HN 0.152 nan 8.190 nan 0.000 0.468 383 S N -0.909 114.769 115.700 -0.037 0.000 2.357 383 S HA -0.120 4.347 4.470 -0.004 0.000 0.221 383 S C 1.900 176.558 174.600 0.097 0.000 1.031 383 S CA 1.675 59.922 58.200 0.079 0.000 0.982 383 S CB -0.060 63.282 63.200 0.237 0.000 0.853 383 S HN 0.470 nan 8.310 nan 0.000 0.458 384 V N 2.116 121.984 119.914 -0.076 0.000 2.287 384 V HA -0.184 3.934 4.120 -0.004 0.000 0.248 384 V C 2.490 178.596 176.094 0.021 0.000 1.053 384 V CA 2.198 64.427 62.300 -0.118 0.000 1.027 384 V CB -0.589 30.773 31.823 -0.768 0.000 0.646 384 V HN 0.496 nan 8.190 nan 0.000 0.447 385 K N -0.089 120.280 120.400 -0.052 0.000 2.147 385 K HA -0.145 4.172 4.320 -0.004 0.000 0.205 385 K C 2.150 178.761 176.600 0.018 0.000 1.049 385 K CA 1.380 57.664 56.287 -0.005 0.000 0.936 385 K CB -0.257 32.226 32.500 -0.029 0.000 0.722 385 K HN 0.447 nan 8.250 nan 0.000 0.446 386 A N 0.879 123.693 122.820 -0.010 0.000 1.873 386 A HA -0.173 4.144 4.320 -0.004 0.000 0.215 386 A C 1.871 179.393 177.584 -0.104 0.000 1.186 386 A CA 1.337 53.332 52.037 -0.071 0.000 0.616 386 A CB -0.835 18.099 19.000 -0.110 0.000 0.823 386 A HN 0.383 nan 8.150 nan 0.000 0.442 387 H N -0.840 118.197 119.070 -0.056 0.000 2.352 387 H HA -0.153 4.401 4.556 -0.004 0.000 0.299 387 H C 2.172 177.458 175.328 -0.070 0.000 1.097 387 H CA 2.056 58.016 56.048 -0.146 0.000 1.311 387 H CB -0.071 29.561 29.762 -0.217 0.000 1.377 387 H HN 0.648 nan 8.280 nan 0.000 0.504 388 E N 0.839 121.190 120.200 0.252 0.000 2.072 388 E HA -0.060 4.288 4.350 -0.004 0.000 0.191 388 E C 2.373 179.035 176.600 0.103 0.000 0.985 388 E CA 1.145 57.700 56.400 0.260 0.000 0.801 388 E CB -0.204 29.676 29.700 0.301 0.000 0.750 388 E HN 0.359 nan 8.360 nan 0.000 0.452 389 A N 0.065 122.911 122.820 0.042 0.000 1.908 389 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 389 A C 2.488 180.047 177.584 -0.041 0.000 1.181 389 A CA 1.760 53.791 52.037 -0.010 0.000 0.627 389 A CB -0.794 18.181 19.000 -0.041 0.000 0.818 389 A HN 0.212 nan 8.150 nan 0.000 0.445 390 V N -0.126 119.747 119.914 -0.068 0.000 2.453 390 V HA -0.197 3.920 4.120 -0.004 0.000 0.247 390 V C 2.628 178.681 176.094 -0.069 0.000 1.048 390 V CA 2.046 64.287 62.300 -0.098 0.000 1.049 390 V CB -0.765 30.971 31.823 -0.144 0.000 0.672 390 V HN 0.660 nan 8.190 nan 0.000 0.457 391 R N -0.025 120.431 120.500 -0.074 0.000 2.083 391 R HA -0.158 4.179 4.340 -0.004 0.000 0.237 391 R C 2.275 178.595 176.300 0.035 0.000 1.137 391 R CA 1.741 57.796 56.100 -0.075 0.000 0.951 391 R CB -0.310 29.892 30.300 -0.163 0.000 0.851 391 R HN 0.443 nan 8.270 nan 0.000 0.434 392 L N 0.149 121.410 121.223 0.064 0.000 2.083 392 L HA -0.109 4.229 4.340 -0.004 0.000 0.209 392 L C 2.697 179.640 176.870 0.123 0.000 1.083 392 L CA 1.304 56.208 54.840 0.106 0.000 0.752 392 L CB -0.468 41.644 42.059 0.089 0.000 0.899 392 L HN 0.308 nan 8.230 nan 0.000 0.433 393 A N -0.102 122.752 122.820 0.057 0.000 2.015 393 A HA -0.211 4.106 4.320 -0.004 0.000 0.219 393 A C 2.028 179.749 177.584 0.228 0.000 1.163 393 A CA 1.812 53.896 52.037 0.079 0.000 0.646 393 A CB -0.631 18.334 19.000 -0.059 0.000 0.806 393 A HN 0.456 nan 8.150 nan 0.000 0.448 394 N N 0.179 118.969 118.700 0.150 0.000 2.142 394 N HA -0.132 4.605 4.740 -0.004 0.000 0.186 394 N C 1.275 176.904 175.510 0.198 0.000 1.023 394 N CA 1.762 54.919 53.050 0.178 0.000 0.852 394 N CB -0.164 38.370 38.487 0.078 0.000 0.998 394 N HN 0.615 nan 8.380 nan 0.000 0.424 395 E N -1.495 118.814 120.200 0.181 0.000 2.476 395 E HA -0.022 4.325 4.350 -0.004 0.000 0.196 395 E C -0.701 175.995 176.600 0.161 0.000 1.029 395 E CA -0.397 56.096 56.400 0.154 0.000 0.896 395 E CB 0.102 29.892 29.700 0.150 0.000 1.012 395 E HN 0.357 nan 8.360 nan 0.000 0.475 396 Y N 2.574 122.916 120.300 0.070 0.000 2.650 396 Y HA -0.111 4.436 4.550 -0.006 0.000 0.331 396 Y C 1.045 176.950 175.900 0.007 0.000 1.165 396 Y CA 0.379 58.508 58.100 0.048 0.000 1.473 396 Y CB 0.522 39.028 38.460 0.076 0.000 1.224 396 Y HN -0.047 nan 8.280 nan 0.000 0.533 397 Q N 4.391 123.908 119.800 -0.473 0.000 2.356 397 Q HA 0.198 4.536 4.340 -0.004 0.000 0.205 397 Q C 0.916 176.586 176.000 -0.552 0.000 0.901 397 Q CA 0.564 56.131 55.803 -0.395 0.000 0.938 397 Q CB 0.362 28.970 28.738 -0.217 0.000 1.081 397 Q HN 0.890 nan 8.270 nan 0.000 0.517 398 G N 0.653 108.767 108.800 -1.144 0.000 2.563 398 G HA2 0.424 4.382 3.960 -0.004 0.000 0.283 398 G HA3 0.424 4.382 3.960 -0.004 0.000 0.283 398 G C -0.513 174.238 174.900 -0.249 0.000 1.309 398 G CA -0.121 44.573 45.100 -0.677 0.000 1.022 398 G HN 0.233 nan 8.290 nan 0.000 0.501 399 A N 0.022 122.845 122.820 0.004 0.000 2.522 399 A HA 0.360 4.677 4.320 -0.004 0.000 0.256 399 A C 0.631 178.337 177.584 0.203 0.000 1.086 399 A CA 0.243 52.325 52.037 0.076 0.000 0.763 399 A CB -0.109 18.930 19.000 0.065 0.000 1.024 399 A HN 0.543 nan 8.150 nan 0.000 0.502 400 K N 2.158 122.626 120.400 0.114 0.000 2.118 400 K HA 0.552 4.870 4.320 -0.004 0.000 0.267 400 K C 0.475 177.141 176.600 0.110 0.000 0.991 400 K CA -0.234 56.132 56.287 0.131 0.000 0.916 400 K CB 1.476 33.924 32.500 -0.086 0.000 1.041 400 K HN 0.778 nan 8.250 nan 0.000 0.455 401 A N 1.368 124.272 122.820 0.140 0.000 2.429 401 A HA 0.229 4.547 4.320 -0.004 0.000 0.242 401 A C 1.333 178.978 177.584 0.101 0.000 1.088 401 A CA 0.641 52.736 52.037 0.097 0.000 0.784 401 A CB 0.024 19.061 19.000 0.062 0.000 1.038 401 A HN 0.912 nan 8.150 nan 0.000 0.501 402 A N 0.881 123.741 122.820 0.066 0.000 1.908 402 A HA 0.105 4.423 4.320 -0.004 0.000 0.218 402 A C 1.816 179.438 177.584 0.064 0.000 1.181 402 A CA 2.033 54.103 52.037 0.054 0.000 0.627 402 A CB -0.867 18.154 19.000 0.036 0.000 0.818 402 A HN 1.615 nan 8.150 nan 0.000 0.445 403 G N -2.765 106.070 108.800 0.059 0.000 3.609 403 G HA2 0.237 4.195 3.960 -0.004 0.000 0.280 403 G HA3 0.237 4.195 3.960 -0.004 0.000 0.280 403 G C 0.788 175.727 174.900 0.065 0.000 1.155 403 G CA 0.348 45.475 45.100 0.046 0.000 0.876 403 G HN 0.491 nan 8.290 nan 0.000 0.535 404 Y N 1.404 121.693 120.300 -0.020 0.000 2.062 404 Y HA -0.357 4.188 4.550 -0.008 0.000 0.273 404 Y C 2.225 178.112 175.900 -0.022 0.000 1.206 404 Y CA 2.490 60.577 58.100 -0.022 0.000 1.125 404 Y CB 0.204 38.663 38.460 -0.002 0.000 0.951 404 Y HN 0.285 nan 8.280 nan 0.000 0.501 405 D N -0.326 120.188 120.400 0.189 0.000 2.097 405 D HA -0.194 4.444 4.640 -0.004 0.000 0.195 405 D C 1.806 178.083 176.300 -0.037 0.000 0.989 405 D CA 1.800 55.854 54.000 0.090 0.000 0.827 405 D CB -0.646 40.227 40.800 0.121 0.000 0.966 405 D HN 0.533 nan 8.370 nan 0.000 0.456 406 D N 0.260 120.639 120.400 -0.036 0.000 2.117 406 D HA -0.094 4.543 4.640 -0.004 0.000 0.197 406 D C 2.266 178.499 176.300 -0.111 0.000 0.987 406 D CA 0.624 54.583 54.000 -0.070 0.000 0.829 406 D CB -0.141 40.628 40.800 -0.051 0.000 0.961 406 D HN 0.106 nan 8.370 nan 0.000 0.460 407 L N -0.405 120.738 121.223 -0.134 0.000 2.141 407 L HA -0.111 4.226 4.340 -0.004 0.000 0.209 407 L C 2.385 179.121 176.870 -0.222 0.000 1.094 407 L CA 0.547 55.286 54.840 -0.169 0.000 0.763 407 L CB -0.321 41.633 42.059 -0.175 0.000 0.908 407 L HN 0.183 nan 8.230 nan 0.000 0.437 408 M N -0.722 118.695 119.600 -0.305 0.000 2.200 408 M HA -0.118 4.359 4.480 -0.004 0.000 0.265 408 M C 2.330 178.545 176.300 -0.141 0.000 1.066 408 M CA 1.624 56.745 55.300 -0.298 0.000 1.127 408 M CB -0.687 31.646 32.600 -0.444 0.000 1.379 408 M HN 0.205 nan 8.290 nan 0.000 0.420 409 I N 0.031 120.536 120.570 -0.108 0.000 2.142 409 I HA -0.345 3.823 4.170 -0.004 0.000 0.240 409 I C 2.512 178.552 176.117 -0.128 0.000 1.078 409 I CA 1.331 62.584 61.300 -0.078 0.000 1.343 409 I CB -0.411 37.504 38.000 -0.141 0.000 1.046 409 I HN 0.377 nan 8.210 nan 0.000 0.405 410 Q N 0.528 120.240 119.800 -0.147 0.000 2.077 410 Q HA -0.250 4.088 4.340 -0.004 0.000 0.206 410 Q C 2.433 178.368 176.000 -0.109 0.000 0.989 410 Q CA 1.993 57.714 55.803 -0.137 0.000 0.853 410 Q CB -0.340 28.324 28.738 -0.122 0.000 0.907 410 Q HN 0.598 nan 8.270 nan 0.000 0.418 411 A N 1.212 123.964 122.820 -0.113 0.000 1.865 411 A HA -0.230 4.087 4.320 -0.004 0.000 0.217 411 A C 2.021 179.553 177.584 -0.087 0.000 1.191 411 A CA 1.609 53.579 52.037 -0.111 0.000 0.623 411 A CB -0.501 18.410 19.000 -0.147 0.000 0.826 411 A HN 0.223 nan 8.150 nan 0.000 0.444 412 R N -0.872 119.603 120.500 -0.040 0.000 2.096 412 R HA -0.160 4.177 4.340 -0.004 0.000 0.235 412 R C 2.253 178.626 176.300 0.123 0.000 1.127 412 R CA 1.542 57.654 56.100 0.020 0.000 0.968 412 R CB -0.232 30.131 30.300 0.106 0.000 0.861 412 R HN 0.690 nan 8.270 nan 0.000 0.440 413 E N 0.378 120.673 120.200 0.157 0.000 2.153 413 E HA -0.169 4.179 4.350 -0.004 0.000 0.194 413 E C 1.665 178.245 176.600 -0.033 0.000 0.988 413 E CA 1.323 57.783 56.400 0.101 0.000 0.811 413 E CB 0.069 29.700 29.700 -0.115 0.000 0.746 413 E HN 0.097 nan 8.360 nan 0.000 0.466 414 M N -0.282 119.266 119.600 -0.086 0.000 2.349 414 M HA -0.019 4.458 4.480 -0.004 0.000 0.266 414 M C 2.094 178.337 176.300 -0.095 0.000 1.076 414 M CA 0.617 55.847 55.300 -0.117 0.000 1.126 414 M CB -0.370 32.192 32.600 -0.063 0.000 1.392 414 M HN 0.100 nan 8.290 nan 0.000 0.440 415 V N 0.420 120.262 119.914 -0.120 0.000 2.358 415 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 415 V C 2.611 178.620 176.094 -0.142 0.000 1.047 415 V CA 1.848 64.029 62.300 -0.199 0.000 1.035 415 V CB -0.771 30.826 31.823 -0.376 0.000 0.658 415 V HN 0.467 nan 8.190 nan 0.000 0.452 416 R N 0.452 120.895 120.500 -0.095 0.000 2.075 416 R HA -0.189 4.148 4.340 -0.004 0.000 0.232 416 R C 2.382 178.706 176.300 0.041 0.000 1.126 416 R CA 2.045 58.127 56.100 -0.030 0.000 0.963 416 R CB -0.276 30.035 30.300 0.018 0.000 0.858 416 R HN 0.437 nan 8.270 nan 0.000 0.435 417 K N -0.432 119.898 120.400 -0.116 0.000 2.025 417 K HA -0.076 4.241 4.320 -0.004 0.000 0.207 417 K C 2.048 178.543 176.600 -0.176 0.000 1.049 417 K CA 1.574 57.560 56.287 -0.503 0.000 0.933 417 K CB -0.411 31.372 32.500 -1.196 0.000 0.714 417 K HN 0.373 nan 8.250 nan 0.000 0.438 418 G N 0.760 109.539 108.800 -0.036 0.000 2.440 418 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.218 418 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.218 418 G C 1.385 176.397 174.900 0.185 0.000 1.154 418 G CA 0.976 46.201 45.100 0.209 0.000 0.767 418 G HN 0.437 nan 8.290 nan 0.000 0.552 419 Q N -0.771 119.057 119.800 0.048 0.000 2.046 419 Q HA -0.075 4.262 4.340 -0.004 0.000 0.200 419 Q C 2.173 177.841 176.000 -0.554 0.000 0.975 419 Q CA 1.333 56.958 55.803 -0.297 0.000 0.836 419 Q CB -0.344 28.383 28.738 -0.019 0.000 0.896 419 Q HN 0.464 nan 8.270 nan 0.000 0.428 420 F N -0.229 119.599 119.950 -0.204 0.000 2.171 420 F HA -0.197 4.328 4.527 -0.003 0.000 0.300 420 F C 1.324 177.139 175.800 0.026 0.000 1.090 420 F CA 1.093 59.050 58.000 -0.072 0.000 1.293 420 F CB -0.088 39.005 39.000 0.155 0.000 1.013 420 F HN 0.109 nan 8.300 nan 0.000 0.486 421 F N 0.830 120.721 119.950 -0.098 0.000 2.102 421 F HA -0.218 4.306 4.527 -0.004 0.000 0.298 421 F C 2.415 178.202 175.800 -0.022 0.000 1.105 421 F CA 1.774 59.739 58.000 -0.059 0.000 1.239 421 F CB -1.327 37.753 39.000 0.134 0.000 0.991 421 F HN 0.298 nan 8.300 nan 0.000 0.474 422 W N -0.253 121.175 121.300 0.214 0.000 2.476 422 W HA -0.079 4.579 4.660 -0.004 0.000 0.281 422 W C 1.494 178.072 176.519 0.099 0.000 1.230 422 W CA 0.879 58.301 57.345 0.128 0.000 1.287 422 W CB -1.110 28.407 29.460 0.094 0.000 1.108 422 W HN 0.017 nan 8.180 nan 0.000 0.567 423 D N 0.928 121.056 120.400 -0.453 0.000 2.144 423 D HA -0.247 4.391 4.640 -0.004 0.000 0.199 423 D C 1.903 178.128 176.300 -0.125 0.000 0.984 423 D CA 1.379 55.168 54.000 -0.352 0.000 0.834 423 D CB -0.830 39.601 40.800 -0.615 0.000 0.955 423 D HN 0.203 nan 8.370 nan 0.000 0.465 424 Y N 0.333 120.385 120.300 -0.412 0.000 2.151 424 Y HA -0.257 4.290 4.550 -0.004 0.000 0.284 424 Y C 2.190 178.031 175.900 -0.099 0.000 1.166 424 Y CA 1.593 59.476 58.100 -0.362 0.000 1.163 424 Y CB -0.109 38.022 38.460 -0.548 0.000 0.974 424 Y HN -0.118 nan 8.280 nan 0.000 0.511 425 V N -1.199 118.833 119.914 0.196 0.000 2.446 425 V HA -0.211 3.906 4.120 -0.004 0.000 0.244 425 V C 2.522 178.736 176.094 0.201 0.000 1.039 425 V CA 1.686 64.105 62.300 0.198 0.000 1.045 425 V CB -0.732 31.221 31.823 0.217 0.000 0.681 425 V HN 0.503 nan 8.190 nan 0.000 0.459 426 S N 0.799 116.673 115.700 0.290 0.000 2.370 426 S HA -0.193 4.275 4.470 -0.004 0.000 0.226 426 S C 2.009 176.816 174.600 0.345 0.000 1.033 426 S CA 1.846 60.263 58.200 0.361 0.000 1.011 426 S CB -0.296 63.256 63.200 0.586 0.000 0.852 426 S HN 0.585 nan 8.310 nan 0.000 0.457 427 A N 0.644 123.617 122.820 0.254 0.000 2.067 427 A HA 0.191 4.509 4.320 -0.004 0.000 0.217 427 A C 1.191 178.910 177.584 0.224 0.000 1.156 427 A CA 0.306 52.485 52.037 0.236 0.000 0.683 427 A CB -0.312 18.715 19.000 0.045 0.000 0.808 427 A HN 0.580 nan 8.150 nan 0.000 0.455 428 E N 0.725 121.013 120.200 0.147 0.000 2.338 428 E HA 0.072 4.419 4.350 -0.004 0.000 0.272 428 E C -0.190 176.525 176.600 0.191 0.000 1.029 428 E CA -0.261 56.227 56.400 0.146 0.000 0.872 428 E CB 0.323 30.064 29.700 0.068 0.000 1.015 428 E HN 0.375 nan 8.360 nan 0.000 0.417 429 N N 1.334 120.157 118.700 0.205 0.000 2.412 429 N HA -0.074 4.664 4.740 -0.004 0.000 0.184 429 N C 1.132 176.691 175.510 0.081 0.000 1.101 429 N CA 0.400 53.555 53.050 0.175 0.000 0.881 429 N CB 0.321 38.924 38.487 0.193 0.000 0.969 429 N HN 0.351 nan 8.380 nan 0.000 0.459 430 S N -0.306 115.374 115.700 -0.034 0.000 2.575 430 S HA 0.044 4.511 4.470 -0.004 0.000 0.215 430 S C 0.921 175.513 174.600 -0.013 0.000 0.966 430 S CA -0.238 57.856 58.200 -0.176 0.000 0.911 430 S CB -0.156 62.603 63.200 -0.735 0.000 0.780 430 S HN -0.009 nan 8.310 nan 0.000 0.514 431 V N 1.100 121.044 119.914 0.050 0.000 5.479 431 V HA -0.195 3.923 4.120 -0.004 0.000 0.289 431 V C 1.593 177.706 176.094 0.032 0.000 0.595 431 V CA 0.682 63.011 62.300 0.049 0.000 0.649 431 V CB -2.881 28.914 31.823 -0.047 0.000 0.390 431 V HN 1.199 nan 8.190 nan 0.000 0.974 432 G N -0.506 108.331 108.800 0.062 0.000 2.225 432 G HA2 -0.404 3.554 3.960 -0.004 0.000 0.254 432 G HA3 -0.404 3.554 3.960 -0.004 0.000 0.254 432 G C 0.354 175.306 174.900 0.088 0.000 0.988 432 G CA 0.580 45.722 45.100 0.071 0.000 0.625 432 G HN 1.318 nan 8.290 nan 0.000 0.527 433 F N 1.348 121.272 119.950 -0.043 0.000 2.206 433 F HA 0.119 4.643 4.527 -0.004 0.000 0.298 433 F C 2.373 178.231 175.800 0.098 0.000 1.090 433 F CA 2.272 60.270 58.000 -0.004 0.000 1.323 433 F CB -0.278 38.694 39.000 -0.047 0.000 1.028 433 F HN 0.411 nan 8.300 nan 0.000 0.492 434 H N -1.247 117.807 119.070 -0.026 0.000 2.387 434 H HA -0.141 4.413 4.556 -0.004 0.000 0.299 434 H C 0.390 175.646 175.328 -0.121 0.000 1.099 434 H CA 1.181 57.194 56.048 -0.058 0.000 1.315 434 H CB -0.034 29.800 29.762 0.121 0.000 1.380 434 H HN 0.062 nan 8.280 nan 0.000 0.513 435 N N -1.123 117.601 118.700 0.040 0.000 2.722 435 N HA 0.083 4.821 4.740 -0.004 0.000 0.242 435 N C -2.374 173.136 175.510 -0.000 0.000 1.398 435 N CA -1.522 51.521 53.050 -0.011 0.000 0.755 435 N CB 0.835 39.330 38.487 0.013 0.000 1.268 435 N HN -0.089 nan 8.380 nan 0.000 0.522 436 P HA -0.138 nan 4.420 nan 0.000 0.215 436 P C 1.077 178.392 177.300 0.024 0.000 1.163 436 P CA 1.732 64.843 63.100 0.018 0.000 0.894 436 P CB 0.361 32.078 31.700 0.028 0.000 0.791 437 A N -0.568 122.258 122.820 0.010 0.000 1.930 437 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 437 A C 2.280 179.874 177.584 0.016 0.000 1.175 437 A CA 1.561 53.606 52.037 0.012 0.000 0.627 437 A CB -1.123 17.877 19.000 -0.000 0.000 0.815 437 A HN 0.072 nan 8.150 nan 0.000 0.443 438 K N -0.348 120.061 120.400 0.015 0.000 2.057 438 K HA -0.104 4.213 4.320 -0.004 0.000 0.207 438 K C 2.251 178.881 176.600 0.050 0.000 1.049 438 K CA 1.143 57.445 56.287 0.025 0.000 0.931 438 K CB -0.296 32.223 32.500 0.032 0.000 0.714 438 K HN 0.408 nan 8.250 nan 0.000 0.440 439 A N 1.331 124.194 122.820 0.072 0.000 1.877 439 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 439 A C 2.154 179.781 177.584 0.072 0.000 1.186 439 A CA 1.286 53.379 52.037 0.092 0.000 0.620 439 A CB -0.559 18.493 19.000 0.088 0.000 0.822 439 A HN 0.255 nan 8.150 nan 0.000 0.443 440 L N -0.893 120.359 121.223 0.047 0.000 2.072 440 L HA -0.147 4.190 4.340 -0.004 0.000 0.205 440 L C 2.425 179.314 176.870 0.033 0.000 1.079 440 L CA 1.653 56.512 54.840 0.032 0.000 0.752 440 L CB -0.625 41.444 42.059 0.017 0.000 0.906 440 L HN 0.480 nan 8.230 nan 0.000 0.436 441 D N -0.253 120.167 120.400 0.034 0.000 2.104 441 D HA -0.195 4.442 4.640 -0.004 0.000 0.194 441 D C 1.955 178.298 176.300 0.071 0.000 0.994 441 D CA 1.867 55.888 54.000 0.036 0.000 0.830 441 D CB 0.156 40.976 40.800 0.032 0.000 0.959 441 D HN 0.111 nan 8.370 nan 0.000 0.452 442 T N -0.139 114.467 114.554 0.087 0.000 2.821 442 T HA -0.054 4.294 4.350 -0.004 0.000 0.267 442 T C 1.983 176.819 174.700 0.226 0.000 1.046 442 T CA 0.758 62.953 62.100 0.158 0.000 1.139 442 T CB -0.198 68.666 68.868 -0.007 0.000 0.871 442 T HN 0.162 nan 8.240 nan 0.000 0.454 443 L N 0.578 121.886 121.223 0.141 0.000 2.156 443 L HA 0.061 4.399 4.340 -0.004 0.000 0.208 443 L C 2.989 179.894 176.870 0.058 0.000 1.095 443 L CA 0.830 55.749 54.840 0.131 0.000 0.770 443 L CB -0.576 41.538 42.059 0.092 0.000 0.914 443 L HN 0.224 nan 8.230 nan 0.000 0.439 444 A N -0.294 122.535 122.820 0.016 0.000 1.898 444 A HA -0.218 4.099 4.320 -0.004 0.000 0.216 444 A C 2.237 179.738 177.584 -0.138 0.000 1.181 444 A CA 1.321 53.328 52.037 -0.049 0.000 0.620 444 A CB -0.382 18.591 19.000 -0.045 0.000 0.819 444 A HN 0.441 nan 8.150 nan 0.000 0.442 445 Q N -0.599 119.108 119.800 -0.155 0.000 2.084 445 Q HA -0.157 4.181 4.340 -0.004 0.000 0.202 445 Q C 2.451 178.034 176.000 -0.695 0.000 0.978 445 Q CA 1.630 57.151 55.803 -0.471 0.000 0.844 445 Q CB -0.330 28.237 28.738 -0.287 0.000 0.898 445 Q HN 0.681 nan 8.270 nan 0.000 0.426 446 S N 0.808 116.412 115.700 -0.159 0.000 2.359 446 S HA -0.318 4.149 4.470 -0.004 0.000 0.223 446 S C 2.010 176.582 174.600 -0.046 0.000 1.039 446 S CA 1.927 60.159 58.200 0.053 0.000 1.042 446 S CB -0.174 63.217 63.200 0.317 0.000 0.915 446 S HN 0.383 nan 8.310 nan 0.000 0.439 447 Q N 0.116 119.876 119.800 -0.067 0.000 2.135 447 Q HA -0.175 4.162 4.340 -0.004 0.000 0.204 447 Q C 2.323 178.234 176.000 -0.148 0.000 0.981 447 Q CA 1.901 57.660 55.803 -0.073 0.000 0.856 447 Q CB -0.163 28.536 28.738 -0.065 0.000 0.902 447 Q HN 0.713 nan 8.270 nan 0.000 0.425 448 Q N -0.866 118.753 119.800 -0.300 0.000 2.084 448 Q HA -0.156 4.181 4.340 -0.004 0.000 0.202 448 Q C 1.788 177.631 176.000 -0.262 0.000 0.978 448 Q CA 1.756 57.356 55.803 -0.339 0.000 0.844 448 Q CB -0.134 28.301 28.738 -0.506 0.000 0.898 448 Q HN 0.448 nan 8.270 nan 0.000 0.426 449 F N 0.200 120.059 119.950 -0.152 0.000 2.084 449 F HA -0.209 4.316 4.527 -0.004 0.000 0.296 449 F C 2.641 178.367 175.800 -0.124 0.000 1.111 449 F CA 0.606 58.499 58.000 -0.177 0.000 1.224 449 F CB -0.295 38.540 39.000 -0.276 0.000 0.991 449 F HN -0.031 nan 8.300 nan 0.000 0.471 450 S N -0.170 115.587 115.700 0.094 0.000 2.365 450 S HA -0.315 4.153 4.470 -0.004 0.000 0.225 450 S C 1.891 176.484 174.600 -0.011 0.000 1.039 450 S CA 1.680 59.900 58.200 0.032 0.000 1.033 450 S CB -0.511 62.720 63.200 0.052 0.000 0.887 450 S HN 0.290 nan 8.310 nan 0.000 0.447 451 Q N 1.698 121.484 119.800 -0.022 0.000 2.124 451 Q HA -0.067 4.270 4.340 -0.004 0.000 0.202 451 Q C 1.945 177.928 176.000 -0.028 0.000 0.977 451 Q CA 1.759 57.543 55.803 -0.032 0.000 0.850 451 Q CB -0.334 28.378 28.738 -0.044 0.000 0.901 451 Q HN 0.525 nan 8.270 nan 0.000 0.429 452 K N -0.899 119.489 120.400 -0.020 0.000 2.147 452 K HA -0.101 4.217 4.320 -0.004 0.000 0.205 452 K C 1.811 178.390 176.600 -0.035 0.000 1.049 452 K CA 1.133 57.410 56.287 -0.016 0.000 0.936 452 K CB -0.296 32.212 32.500 0.013 0.000 0.722 452 K HN 0.265 nan 8.250 nan 0.000 0.446 453 A N 1.078 123.874 122.820 -0.041 0.000 1.933 453 A HA -0.134 4.184 4.320 -0.004 0.000 0.218 453 A C 2.035 179.568 177.584 -0.086 0.000 1.175 453 A CA 1.452 53.444 52.037 -0.076 0.000 0.628 453 A CB -0.506 18.436 19.000 -0.096 0.000 0.814 453 A HN 0.341 nan 8.150 nan 0.000 0.444 454 I N -0.153 120.377 120.570 -0.065 0.000 2.252 454 I HA -0.211 3.956 4.170 -0.004 0.000 0.245 454 I C 1.784 177.862 176.117 -0.065 0.000 1.102 454 I CA 1.373 62.636 61.300 -0.060 0.000 1.385 454 I CB -0.459 37.520 38.000 -0.035 0.000 1.064 454 I HN 0.224 nan 8.210 nan 0.000 0.414 455 D N 0.919 121.293 120.400 -0.044 0.000 2.149 455 D HA -0.145 4.492 4.640 -0.004 0.000 0.198 455 D C 2.295 178.543 176.300 -0.086 0.000 0.990 455 D CA 1.341 55.324 54.000 -0.028 0.000 0.839 455 D CB -0.237 40.562 40.800 -0.002 0.000 0.948 455 D HN 0.304 nan 8.370 nan 0.000 0.460 456 L N 0.439 121.601 121.223 -0.102 0.000 2.095 456 L HA -0.013 4.325 4.340 -0.004 0.000 0.204 456 L C 2.508 179.260 176.870 -0.195 0.000 1.080 456 L CA 0.877 55.635 54.840 -0.136 0.000 0.759 456 L CB -0.325 41.662 42.059 -0.120 0.000 0.914 456 L HN -0.052 nan 8.230 nan 0.000 0.439 457 A N -0.110 122.596 122.820 -0.189 0.000 1.902 457 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 457 A C 2.338 179.757 177.584 -0.274 0.000 1.181 457 A CA 1.670 53.578 52.037 -0.216 0.000 0.623 457 A CB -0.438 18.464 19.000 -0.163 0.000 0.818 457 A HN 0.321 nan 8.150 nan 0.000 0.443 458 M N -1.241 118.179 119.600 -0.299 0.000 2.132 458 M HA -0.155 4.323 4.480 -0.004 0.000 0.263 458 M C 2.242 178.020 176.300 -0.871 0.000 1.065 458 M CA 1.829 56.828 55.300 -0.501 0.000 1.122 458 M CB -0.565 31.815 32.600 -0.366 0.000 1.365 458 M HN 0.614 nan 8.290 nan 0.000 0.411 459 E N 0.728 120.528 120.200 -0.667 0.000 2.058 459 E HA -0.193 4.154 4.350 -0.004 0.000 0.194 459 E C 1.978 178.384 176.600 -0.324 0.000 0.997 459 E CA 1.395 57.483 56.400 -0.520 0.000 0.801 459 E CB 0.007 29.583 29.700 -0.206 0.000 0.746 459 E HN 0.462 nan 8.360 nan 0.000 0.450 460 A N 0.361 123.027 122.820 -0.256 0.000 2.032 460 A HA -0.180 4.138 4.320 -0.004 0.000 0.221 460 A C 2.182 179.752 177.584 -0.025 0.000 1.165 460 A CA 2.182 54.138 52.037 -0.135 0.000 0.645 460 A CB -0.701 18.121 19.000 -0.297 0.000 0.807 460 A HN 0.459 nan 8.150 nan 0.000 0.453 461 T N -3.656 110.752 114.554 -0.244 0.000 3.134 461 T HA 0.318 4.666 4.350 -0.004 0.000 0.260 461 T C 0.264 174.774 174.700 -0.316 0.000 1.027 461 T CA 0.356 62.206 62.100 -0.417 0.000 0.913 461 T CB -0.317 67.989 68.868 -0.937 0.000 1.046 461 T HN 0.572 nan 8.240 nan 0.000 0.553 462 Q N 0.572 120.249 119.800 -0.206 0.000 2.435 462 Q HA -0.271 4.067 4.340 -0.004 0.000 0.312 462 Q C -0.669 175.364 176.000 0.054 0.000 1.333 462 Q CA 0.531 56.315 55.803 -0.032 0.000 0.883 462 Q CB -2.581 26.213 28.738 0.094 0.000 1.170 462 Q HN 0.813 nan 8.270 nan 0.000 0.443 463 Y N -4.326 115.919 120.300 -0.091 0.000 4.604 463 Y HA -0.330 4.217 4.550 -0.004 0.000 0.230 463 Y C 1.649 177.503 175.900 -0.076 0.000 1.066 463 Y CA 0.917 58.971 58.100 -0.077 0.000 1.990 463 Y CB -1.944 36.494 38.460 -0.036 0.000 1.619 463 Y HN 0.532 nan 8.280 nan 0.000 0.649 464 G N 0.709 109.444 108.800 -0.108 0.000 2.471 464 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.219 464 G HA3 -0.100 3.858 3.960 -0.004 0.000 0.219 464 G C 1.407 176.311 174.900 0.006 0.000 1.125 464 G CA 0.994 46.091 45.100 -0.005 0.000 0.775 464 G HN 0.763 nan 8.290 nan 0.000 0.548 465 I N -1.666 118.807 120.570 -0.161 0.000 3.419 465 I HA 0.317 4.484 4.170 -0.004 0.000 0.286 465 I C 2.349 178.472 176.117 0.011 0.000 1.268 465 I CA 0.509 61.781 61.300 -0.048 0.000 1.414 465 I CB -0.309 37.627 38.000 -0.106 0.000 1.074 465 I HN -0.016 nan 8.210 nan 0.000 0.457 466 G N 3.598 112.417 108.800 0.031 0.000 2.649 466 G HA2 -0.411 3.547 3.960 -0.004 0.000 0.220 466 G HA3 -0.411 3.547 3.960 -0.004 0.000 0.220 466 G C 1.659 176.592 174.900 0.055 0.000 1.189 466 G CA 1.776 46.916 45.100 0.067 0.000 0.777 466 G HN 0.723 nan 8.290 nan 0.000 0.602 467 K N -0.118 120.318 120.400 0.060 0.000 2.211 467 K HA -0.074 4.243 4.320 -0.004 0.000 0.204 467 K C 1.383 178.012 176.600 0.048 0.000 1.047 467 K CA 1.732 58.050 56.287 0.052 0.000 0.935 467 K CB -0.125 32.408 32.500 0.056 0.000 0.728 467 K HN 0.201 nan 8.250 nan 0.000 0.452 468 D N 0.620 121.054 120.400 0.056 0.000 2.349 468 D HA 0.049 4.686 4.640 -0.004 0.000 0.215 468 D C 1.291 177.620 176.300 0.048 0.000 1.016 468 D CA 0.588 54.621 54.000 0.056 0.000 0.870 468 D CB 0.348 41.194 40.800 0.076 0.000 0.917 468 D HN 0.292 nan 8.370 nan 0.000 0.524 469 L N -0.048 121.199 121.223 0.040 0.000 2.766 469 L HA 0.138 4.476 4.340 -0.004 0.000 0.242 469 L C 0.587 177.472 176.870 0.025 0.000 1.136 469 L CA 0.003 54.862 54.840 0.032 0.000 0.933 469 L CB 0.684 42.760 42.059 0.027 0.000 1.241 469 L HN -0.284 nan 8.230 nan 0.000 0.522 470 S N 0.601 116.316 115.700 0.025 0.000 2.531 470 S HA 0.529 4.997 4.470 -0.004 0.000 0.279 470 S C 0.706 175.313 174.600 0.013 0.000 1.305 470 S CA 0.572 58.783 58.200 0.018 0.000 1.058 470 S CB 0.968 64.179 63.200 0.019 0.000 0.899 470 S HN 0.566 nan 8.310 nan 0.000 0.493 471 G N 3.322 112.127 108.800 0.008 0.000 2.482 471 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.214 471 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.214 471 G C -0.986 173.917 174.900 0.005 0.000 1.271 471 G CA -0.403 44.700 45.100 0.005 0.000 0.944 471 G HN 0.675 nan 8.290 nan 0.000 0.568 472 D N -0.047 120.355 120.400 0.004 0.000 2.277 472 D HA 0.463 5.101 4.640 -0.004 0.000 0.249 472 D C 1.529 177.839 176.300 0.016 0.000 1.134 472 D CA -0.451 53.554 54.000 0.008 0.000 0.863 472 D CB 1.227 42.029 40.800 0.002 0.000 1.143 472 D HN 0.448 nan 8.370 nan 0.000 0.458 473 I N 4.171 124.758 120.570 0.029 0.000 2.454 473 I HA -0.203 3.965 4.170 -0.004 0.000 0.254 473 I C 1.867 178.039 176.117 0.091 0.000 1.156 473 I CA 1.372 62.697 61.300 0.040 0.000 1.433 473 I CB -0.036 37.975 38.000 0.020 0.000 1.082 473 I HN 0.400 nan 8.210 nan 0.000 0.432 474 K N -0.682 119.772 120.400 0.089 0.000 2.283 474 K HA -0.120 4.198 4.320 -0.004 0.000 0.202 474 K C 1.983 178.585 176.600 0.005 0.000 1.048 474 K CA 1.703 58.024 56.287 0.056 0.000 0.948 474 K CB -0.494 31.996 32.500 -0.017 0.000 0.742 474 K HN 0.560 nan 8.250 nan 0.000 0.458 475 T N -0.968 113.583 114.554 -0.004 0.000 3.033 475 T HA 0.099 4.446 4.350 -0.004 0.000 0.248 475 T C 2.042 176.719 174.700 -0.038 0.000 1.040 475 T CA -0.064 62.020 62.100 -0.027 0.000 1.133 475 T CB -0.081 68.773 68.868 -0.023 0.000 0.895 475 T HN 0.014 nan 8.240 nan 0.000 0.465 476 I N 1.597 122.153 120.570 -0.023 0.000 2.142 476 I HA -0.003 4.164 4.170 -0.004 0.000 0.240 476 I C 0.370 176.442 176.117 -0.075 0.000 1.078 476 I CA 0.901 62.184 61.300 -0.028 0.000 1.343 476 I CB 0.010 38.010 38.000 -0.000 0.000 1.046 476 I HN 0.116 nan 8.210 nan 0.000 0.405 477 V N 2.085 121.947 119.914 -0.086 0.000 2.305 477 V HA 0.299 4.416 4.120 -0.004 0.000 0.275 477 V C -2.469 173.601 176.094 -0.039 0.000 1.020 477 V CA -1.614 60.566 62.300 -0.200 0.000 0.811 477 V CB 0.604 32.190 31.823 -0.394 0.000 1.031 477 V HN -0.006 nan 8.190 nan 0.000 0.439 478 P HA 0.194 nan 4.420 nan 0.000 0.268 478 P C -2.579 174.787 177.300 0.110 0.000 1.205 478 P CA -1.073 62.034 63.100 0.011 0.000 0.771 478 P CB -0.073 31.594 31.700 -0.056 0.000 0.858 479 P HA 0.047 nan 4.420 nan 0.000 0.265 479 P C -0.275 177.002 177.300 -0.039 0.000 1.193 479 P CA 0.634 63.654 63.100 -0.133 0.000 0.765 479 P CB 0.150 31.641 31.700 -0.348 0.000 0.823 480 I N 3.868 124.410 120.570 -0.047 0.000 2.291 480 I HA 0.053 4.221 4.170 -0.004 0.000 0.292 480 I C 1.508 177.681 176.117 0.093 0.000 1.064 480 I CA -0.225 61.062 61.300 -0.021 0.000 1.269 480 I CB 0.811 38.783 38.000 -0.046 0.000 1.418 480 I HN 0.337 nan 8.210 nan 0.000 0.485 481 L N 7.036 128.331 121.223 0.120 0.000 2.162 481 L HA 0.188 4.526 4.340 -0.004 0.000 0.205 481 L C 0.476 177.460 176.870 0.190 0.000 1.086 481 L CA 1.600 56.520 54.840 0.133 0.000 0.778 481 L CB -0.094 42.029 42.059 0.107 0.000 0.928 481 L HN 0.387 nan 8.230 nan 0.000 0.446 482 K N 0.336 120.894 120.400 0.263 0.000 2.345 482 K HA 0.575 4.893 4.320 -0.004 0.000 0.255 482 K C -1.367 175.475 176.600 0.402 0.000 0.934 482 K CA -0.547 55.914 56.287 0.290 0.000 0.801 482 K CB 2.167 34.837 32.500 0.282 0.000 1.137 482 K HN -0.020 nan 8.250 nan 0.000 0.424 483 M N 3.015 122.778 119.600 0.272 0.000 2.323 483 M HA 0.246 4.724 4.480 -0.004 0.000 0.278 483 M C -2.353 174.066 176.300 0.198 0.000 1.069 483 M CA -0.415 55.036 55.300 0.251 0.000 0.950 483 M CB 1.391 34.154 32.600 0.272 0.000 1.879 483 M HN 0.685 nan 8.290 nan 0.000 0.491 484 N N 1.989 120.764 118.700 0.125 0.000 2.853 484 N HA 0.589 5.326 4.740 -0.004 0.000 0.258 484 N C -0.392 175.095 175.510 -0.038 0.000 1.444 484 N CA -1.002 52.132 53.050 0.138 0.000 0.837 484 N CB 1.085 39.578 38.487 0.010 0.000 1.489 484 N HN 0.620 nan 8.380 nan 0.000 0.529 485 R N -0.765 119.513 120.500 -0.370 0.000 2.120 485 R HA -0.114 4.224 4.340 -0.004 0.000 0.234 485 R C 1.250 177.195 176.300 -0.590 0.000 1.123 485 R CA 1.401 57.129 56.100 -0.621 0.000 0.975 485 R CB -0.218 29.668 30.300 -0.690 0.000 0.866 485 R HN 0.560 nan 8.270 nan 0.000 0.446 486 K N 1.228 121.298 120.400 -0.551 0.000 2.062 486 K HA -0.050 4.268 4.320 -0.004 0.000 0.205 486 K C 1.817 178.210 176.600 -0.345 0.000 1.051 486 K CA 1.180 57.166 56.287 -0.503 0.000 0.941 486 K CB -0.204 32.125 32.500 -0.284 0.000 0.719 486 K HN 0.074 nan 8.250 nan 0.000 0.440 487 L N 0.562 121.570 121.223 -0.359 0.000 2.131 487 L HA -0.100 4.237 4.340 -0.004 0.000 0.210 487 L C 2.523 179.216 176.870 -0.295 0.000 1.092 487 L CA 1.201 55.727 54.840 -0.523 0.000 0.759 487 L CB -0.315 41.127 42.059 -1.029 0.000 0.903 487 L HN 0.381 nan 8.230 nan 0.000 0.435 488 Q N -0.241 119.461 119.800 -0.165 0.000 2.515 488 Q HA -0.150 4.187 4.340 -0.004 0.000 0.212 488 Q C 1.798 177.765 176.000 -0.055 0.000 0.970 488 Q CA 0.516 56.298 55.803 -0.033 0.000 0.941 488 Q CB 0.231 28.984 28.738 0.025 0.000 0.998 488 Q HN 0.583 nan 8.270 nan 0.000 0.518 489 Q N -0.265 119.465 119.800 -0.117 0.000 2.354 489 Q HA -0.030 4.308 4.340 -0.004 0.000 0.203 489 Q C -0.016 175.962 176.000 -0.036 0.000 0.933 489 Q CA 0.178 55.924 55.803 -0.096 0.000 0.901 489 Q CB 0.448 29.092 28.738 -0.157 0.000 1.007 489 Q HN 0.175 nan 8.270 nan 0.000 0.495 490 D N 1.290 121.682 120.400 -0.013 0.000 2.339 490 D HA 0.035 4.673 4.640 -0.004 0.000 0.241 490 D C -1.766 174.600 176.300 0.110 0.000 1.183 490 D CA -2.122 51.904 54.000 0.044 0.000 0.859 490 D CB 1.408 42.236 40.800 0.046 0.000 1.067 490 D HN -0.015 nan 8.370 nan 0.000 0.484 491 P HA -0.093 nan 4.420 nan 0.000 0.229 491 P C 0.953 178.314 177.300 0.102 0.000 1.160 491 P CA 0.678 63.827 63.100 0.082 0.000 0.777 491 P CB 0.252 31.984 31.700 0.053 0.000 0.814 492 E N -0.595 119.675 120.200 0.117 0.000 2.170 492 E HA -0.148 4.199 4.350 -0.004 0.000 0.191 492 E C 1.852 178.554 176.600 0.170 0.000 0.981 492 E CA 0.356 56.828 56.400 0.120 0.000 0.830 492 E CB -1.043 28.718 29.700 0.101 0.000 0.775 492 E HN 0.143 nan 8.360 nan 0.000 0.470 493 F N 1.792 121.785 119.950 0.071 0.000 2.186 493 F HA -0.017 4.507 4.527 -0.004 0.000 0.299 493 F C 2.016 177.923 175.800 0.178 0.000 1.090 493 F CA 1.087 59.150 58.000 0.106 0.000 1.307 493 F CB 0.048 39.077 39.000 0.048 0.000 1.019 493 F HN -0.072 nan 8.300 nan 0.000 0.489 494 M N 0.336 120.003 119.600 0.111 0.000 2.682 494 M HA -0.024 4.453 4.480 -0.004 0.000 0.235 494 M C 1.046 177.457 176.300 0.185 0.000 1.114 494 M CA 1.000 56.341 55.300 0.068 0.000 1.053 494 M CB -0.889 31.754 32.600 0.073 0.000 1.599 494 M HN 0.211 nan 8.290 nan 0.000 0.520 495 K N -1.246 119.229 120.400 0.125 0.000 2.358 495 K HA 0.112 4.429 4.320 -0.004 0.000 0.197 495 K C 1.624 178.256 176.600 0.054 0.000 1.025 495 K CA 0.188 56.531 56.287 0.093 0.000 1.104 495 K CB 0.417 32.954 32.500 0.060 0.000 0.855 495 K HN 0.036 nan 8.250 nan 0.000 0.531 496 T N 0.157 114.740 114.554 0.048 0.000 3.085 496 T HA -0.054 4.294 4.350 -0.004 0.000 0.263 496 T C -0.287 174.321 174.700 -0.153 0.000 1.127 496 T CA 0.903 62.975 62.100 -0.046 0.000 1.103 496 T CB -0.071 68.730 68.868 -0.111 0.000 0.921 496 T HN 0.204 nan 8.240 nan 0.000 0.510 497 H N -0.095 118.718 119.070 -0.429 0.000 2.974 497 H HA 0.291 4.845 4.556 -0.004 0.000 0.366 497 H C 0.546 175.671 175.328 -0.339 0.000 1.155 497 H CA -0.558 55.109 56.048 -0.634 0.000 1.186 497 H CB 1.775 30.677 29.762 -1.433 0.000 1.799 497 H HN -0.110 nan 8.280 nan 0.000 0.541 498 K N 2.441 122.639 120.400 -0.336 0.000 2.103 498 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 498 K C 0.874 177.741 176.600 0.445 0.000 1.048 498 K CA 1.394 57.711 56.287 0.048 0.000 0.930 498 K CB 0.098 32.623 32.500 0.041 0.000 0.716 498 K HN 0.410 nan 8.250 nan 0.000 0.444 499 W N 0.129 121.653 121.300 0.374 0.000 2.678 499 W HA 0.008 4.666 4.660 -0.003 0.000 0.256 499 W C 1.462 178.286 176.519 0.509 0.000 1.280 499 W CA 0.038 57.681 57.345 0.497 0.000 1.345 499 W CB -0.409 29.279 29.460 0.379 0.000 1.118 499 W HN 0.043 nan 8.180 nan 0.000 0.629 500 F N 1.042 121.250 119.950 0.431 0.000 2.365 500 F HA -0.197 4.327 4.527 -0.005 0.000 0.300 500 F C 2.460 178.335 175.800 0.124 0.000 1.090 500 F CA 1.202 59.331 58.000 0.216 0.000 1.408 500 F CB -1.543 37.515 39.000 0.096 0.000 1.060 500 F HN 0.184 nan 8.300 nan 0.000 0.534 501 Q N -0.747 119.182 119.800 0.214 0.000 2.364 501 Q HA -0.215 4.122 4.340 -0.004 0.000 0.209 501 Q C 0.985 176.863 176.000 -0.203 0.000 0.977 501 Q CA 1.645 57.408 55.803 -0.067 0.000 0.885 501 Q CB -0.779 27.822 28.738 -0.228 0.000 0.941 501 Q HN 0.461 nan 8.270 nan 0.000 0.464 502 Y N 0.468 120.856 120.300 0.146 0.000 2.466 502 Y HA 0.319 4.866 4.550 -0.004 0.000 0.272 502 Y C 0.299 176.248 175.900 0.082 0.000 1.169 502 Y CA -0.373 57.776 58.100 0.082 0.000 1.285 502 Y CB 0.600 39.075 38.460 0.025 0.000 1.078 502 Y HN 0.018 nan 8.280 nan 0.000 0.523 503 L N 2.194 123.544 121.223 0.212 0.000 2.331 503 L HA 0.444 4.781 4.340 -0.004 0.000 0.275 503 L C -2.196 174.734 176.870 0.100 0.000 1.022 503 L CA -2.341 52.588 54.840 0.149 0.000 0.812 503 L CB 1.209 43.352 42.059 0.140 0.000 1.257 503 L HN -0.151 nan 8.230 nan 0.000 0.435 504 P HA 0.098 nan 4.420 nan 0.000 0.271 504 P C -0.706 176.624 177.300 0.049 0.000 1.218 504 P CA -0.307 62.829 63.100 0.059 0.000 0.780 504 P CB 1.093 32.826 31.700 0.056 0.000 0.901 505 V N 3.895 123.832 119.914 0.038 0.000 2.455 505 V HA 0.081 4.199 4.120 -0.004 0.000 0.273 505 V C 0.972 177.073 176.094 0.012 0.000 1.045 505 V CA -0.360 61.956 62.300 0.027 0.000 0.976 505 V CB 0.138 31.978 31.823 0.030 0.000 0.993 505 V HN 0.369 nan 8.190 nan 0.000 0.475 506 L N 7.155 128.374 121.223 -0.007 0.000 2.439 506 L HA 0.294 4.632 4.340 -0.004 0.000 0.269 506 L C -2.041 174.806 176.870 -0.038 0.000 1.179 506 L CA -1.594 53.229 54.840 -0.029 0.000 0.828 506 L CB 0.412 42.428 42.059 -0.072 0.000 1.106 506 L HN 0.418 nan 8.230 nan 0.000 0.467 507 P HA -0.006 nan 4.420 nan 0.000 0.265 507 P C -0.805 176.470 177.300 -0.041 0.000 1.193 507 P CA -0.178 62.908 63.100 -0.023 0.000 0.765 507 P CB 0.267 31.960 31.700 -0.011 0.000 0.823 508 K N 2.129 122.510 120.400 -0.032 0.000 2.491 508 K HA 0.352 4.669 4.320 -0.004 0.000 0.279 508 K C 0.100 176.689 176.600 -0.019 0.000 1.026 508 K CA 0.559 56.825 56.287 -0.035 0.000 1.070 508 K CB -0.091 32.398 32.500 -0.019 0.000 0.887 508 K HN 0.542 nan 8.250 nan 0.000 0.481 509 A N 3.109 125.922 122.820 -0.012 0.000 2.513 509 A HA 0.246 4.564 4.320 -0.004 0.000 0.296 509 A C -1.005 176.650 177.584 0.118 0.000 1.052 509 A CA -0.925 51.138 52.037 0.043 0.000 0.714 509 A CB 1.194 20.230 19.000 0.058 0.000 1.279 509 A HN 0.622 nan 8.150 nan 0.000 0.397 510 D N 0.802 121.259 120.400 0.094 0.000 2.344 510 D HA 0.283 4.920 4.640 -0.004 0.000 0.244 510 D C 0.402 176.768 176.300 0.111 0.000 1.134 510 D CA 0.386 54.444 54.000 0.097 0.000 0.930 510 D CB 0.707 41.518 40.800 0.018 0.000 1.175 510 D HN 0.531 nan 8.370 nan 0.000 0.437 511 Q N 1.686 121.490 119.800 0.007 0.000 2.289 511 Q HA 0.119 4.456 4.340 -0.004 0.000 0.273 511 Q C 0.292 176.157 176.000 -0.224 0.000 1.029 511 Q CA -0.353 55.268 55.803 -0.303 0.000 0.896 511 Q CB 0.975 29.503 28.738 -0.349 0.000 1.182 511 Q HN 0.407 nan 8.270 nan 0.000 0.385 512 V N 4.274 124.036 119.914 -0.254 0.000 2.685 512 V HA 0.004 4.121 4.120 -0.004 0.000 0.244 512 V C -0.138 175.662 176.094 -0.491 0.000 1.054 512 V CA 0.645 62.748 62.300 -0.329 0.000 1.076 512 V CB 0.013 31.668 31.823 -0.280 0.000 0.725 512 V HN 0.667 nan 8.190 nan 0.000 0.467 513 W N -0.185 121.008 121.300 -0.179 0.000 2.702 513 W HA 0.559 5.216 4.660 -0.004 0.000 0.331 513 W C -0.865 175.566 176.519 -0.146 0.000 1.049 513 W CA -0.501 56.765 57.345 -0.131 0.000 1.230 513 W CB 1.360 30.753 29.460 -0.111 0.000 1.408 513 W HN -0.097 nan 8.180 nan 0.000 0.492 514 D N 2.070 122.586 120.400 0.194 0.000 2.420 514 D HA 0.460 5.097 4.640 -0.004 0.000 0.255 514 D C 0.781 177.187 176.300 0.177 0.000 1.185 514 D CA 0.675 54.746 54.000 0.118 0.000 0.904 514 D CB 0.331 41.166 40.800 0.058 0.000 1.102 514 D HN 0.579 nan 8.370 nan 0.000 0.534 515 G N 3.583 112.479 108.800 0.161 0.000 2.565 515 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.295 515 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.295 515 G C 0.825 175.843 174.900 0.197 0.000 1.165 515 G CA 0.528 45.726 45.100 0.163 0.000 0.977 515 G HN 0.538 nan 8.290 nan 0.000 0.546 516 Q N 0.502 120.434 119.800 0.221 0.000 2.392 516 Q HA 0.168 4.506 4.340 -0.004 0.000 0.203 516 Q C 1.177 177.426 176.000 0.414 0.000 0.917 516 Q CA 0.494 56.455 55.803 0.264 0.000 0.939 516 Q CB 0.383 29.248 28.738 0.211 0.000 1.063 516 Q HN 0.485 nan 8.270 nan 0.000 0.516 517 K N 1.733 122.332 120.400 0.332 0.000 2.316 517 K HA 0.135 4.453 4.320 -0.004 0.000 0.289 517 K C -0.517 176.174 176.600 0.152 0.000 1.070 517 K CA -0.277 56.141 56.287 0.218 0.000 0.928 517 K CB 0.603 33.176 32.500 0.123 0.000 1.039 517 K HN -0.097 nan 8.250 nan 0.000 0.480 518 R N 4.636 125.093 120.500 -0.071 0.000 2.389 518 R HA 0.101 4.439 4.340 -0.004 0.000 0.295 518 R C 0.402 176.522 176.300 -0.301 0.000 1.075 518 R CA 0.033 55.824 56.100 -0.515 0.000 1.005 518 R CB 0.458 30.386 30.300 -0.620 0.000 0.987 518 R HN 0.765 nan 8.270 nan 0.000 0.452 519 L N 4.405 125.425 121.223 -0.338 0.000 2.537 519 L HA 0.207 4.545 4.340 -0.004 0.000 0.224 519 L C 0.285 177.036 176.870 -0.199 0.000 1.065 519 L CA -0.051 54.667 54.840 -0.205 0.000 0.860 519 L CB 0.721 42.684 42.059 -0.160 0.000 1.086 519 L HN 0.421 nan 8.230 nan 0.000 0.482 520 V N -4.173 115.579 119.914 -0.269 0.000 2.962 520 V HA 0.423 4.541 4.120 -0.004 0.000 0.313 520 V C 0.718 176.675 176.094 -0.228 0.000 1.099 520 V CA -0.253 61.925 62.300 -0.204 0.000 0.971 520 V CB 2.090 33.818 31.823 -0.158 0.000 1.028 520 V HN -0.021 nan 8.190 nan 0.000 0.430 521 S N 2.787 118.394 115.700 -0.154 0.000 2.362 521 S HA 0.441 4.908 4.470 -0.004 0.000 0.221 521 S C 0.966 175.494 174.600 -0.121 0.000 1.032 521 S CA 1.715 59.837 58.200 -0.130 0.000 0.973 521 S CB -0.554 62.594 63.200 -0.087 0.000 0.849 521 S HN 2.764 nan 8.310 nan 0.000 0.465 522 A N 0.000 122.759 122.820 -0.102 0.000 2.254 522 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 522 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 522 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 522 A HN 0.000 nan 8.150 nan 0.000 0.486