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 3kcl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYQPTPEDR FTFGLWTVGW QGRDPFGDAT RRALDPVESV RRLAELGAHG DATA SEQUENCE VTFHDDDLIP FGSSDSEREE HVKRFRQALD DTGMKVPMAT TNLFTHPVFK DATA SEQUENCE DGGFTANDRD VRRYALRKTI RNIDLAVELG AETYVAWGGR EGAESGGAKD DATA SEQUENCE VRDALDRMKE AFDLLGEYVT SQGYDIRFAI EPKPNEPRGD ILLPTVGHAL DATA SEQUENCE AFIERLERPE LYGVNPEVGH EQMAGLNFPH GIAQALWAGK LFHIDLNGQN DATA SEQUENCE GIKYDQDLRF GAGDLRAAFW LVDLLESAGY SGPRHFDFKP PRTEDFDGVW DATA SEQUENCE ASAAGCMRNY LILKERAAAF RADPEVQEAL RASRLDELAR PTAADGLQAL DATA SEQUENCE LDDRSAFEEF DVDAAAARGM AFERLDQLAM DHLLGARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.341 4.480 -0.231 0.000 0.227 1 M C 0.000 176.088 176.300 -0.353 0.000 1.140 1 M CA 0.000 55.170 55.300 -0.217 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.096 0.000 1.302 2 N N -0.104 118.321 118.700 -0.459 0.000 2.249 2 N HA 0.598 5.127 4.740 -0.352 0.000 0.296 2 N C -1.425 173.781 175.510 -0.506 0.000 1.051 2 N CA -0.496 52.318 53.050 -0.395 0.000 0.815 2 N CB 1.196 39.595 38.487 -0.147 0.000 1.487 2 N HN 0.107 nan 8.380 nan 0.000 0.475 3 Y N 0.508 120.849 120.300 0.067 0.000 2.557 3 Y HA 0.203 4.819 4.550 0.109 0.000 0.352 3 Y C -0.304 175.654 175.900 0.097 0.000 0.918 3 Y CA -0.638 57.517 58.100 0.091 0.000 1.232 3 Y CB 0.351 38.861 38.460 0.082 0.000 1.235 3 Y HN 0.385 nan 8.280 nan 0.000 0.596 4 Q N 2.907 122.810 119.800 0.171 0.000 2.274 4 Q HA 0.361 4.793 4.340 0.153 0.000 0.256 4 Q C -1.809 174.305 176.000 0.191 0.000 0.927 4 Q CA -2.077 53.816 55.803 0.150 0.000 0.939 4 Q CB 1.345 30.138 28.738 0.091 0.000 1.201 4 Q HN -0.021 nan 8.270 nan 0.000 0.426 5 P HA 0.364 5.188 4.420 0.366 -0.185 0.279 5 P C 0.002 177.438 177.300 0.226 0.000 1.252 5 P CA -0.910 62.383 63.100 0.322 0.000 0.811 5 P CB 0.992 32.953 31.700 0.436 0.000 1.035 6 T N -0.904 113.770 114.554 0.200 0.000 2.903 6 T HA 0.383 4.812 4.350 0.132 0.000 0.299 6 T C -1.336 173.437 174.700 0.120 0.000 1.093 6 T CA -3.443 58.736 62.100 0.132 0.000 1.002 6 T CB 1.042 69.959 68.868 0.081 0.000 1.127 6 T HN -0.379 nan 8.240 nan 0.000 0.488 7 P HA -0.260 4.302 4.420 0.237 0.000 0.218 7 P C 1.361 178.701 177.300 0.067 0.000 1.150 7 P CA 1.151 64.350 63.100 0.165 0.000 0.841 7 P CB 0.515 32.311 31.700 0.161 0.000 0.784 8 E N -0.766 119.434 120.200 0.000 0.000 2.333 8 E HA -0.142 4.151 4.350 -0.096 0.000 0.198 8 E C 1.733 178.208 176.600 -0.209 0.000 1.007 8 E CA 0.829 57.176 56.400 -0.087 0.000 0.845 8 E CB -0.492 29.178 29.700 -0.051 0.000 0.766 8 E HN 0.339 nan 8.360 nan 0.000 0.507 9 D N -0.258 119.994 120.400 -0.247 0.000 2.348 9 D HA -0.016 4.374 4.640 -0.416 0.000 0.216 9 D C 0.220 176.040 176.300 -0.800 0.000 0.970 9 D CA 0.104 53.788 54.000 -0.527 0.000 0.889 9 D CB 0.311 40.743 40.800 -0.612 0.000 0.912 9 D HN -0.166 nan 8.370 nan 0.000 0.524 10 R N -1.131 119.020 120.500 -0.581 0.000 3.423 10 R HA -0.264 3.595 4.340 -0.803 0.000 0.271 10 R C -0.672 175.376 176.300 -0.420 0.000 1.093 10 R CA -0.038 55.692 56.100 -0.616 0.000 0.730 10 R CB -2.376 27.551 30.300 -0.623 0.000 1.190 10 R HN -0.027 nan 8.270 nan 0.000 0.437 11 F N 0.664 120.584 119.950 -0.049 0.000 2.411 11 F HA 0.453 4.828 4.527 -0.255 0.000 0.350 11 F C 1.588 177.446 175.800 0.096 0.000 1.114 11 F CA -1.317 56.661 58.000 -0.036 0.000 1.135 11 F CB 0.477 39.569 39.000 0.154 0.000 1.120 11 F HN -0.421 nan 8.300 nan 0.000 0.495 12 T N 0.984 115.624 114.554 0.144 0.000 2.906 12 T HA 0.471 5.080 4.350 0.431 0.000 0.295 12 T C -0.335 174.380 174.700 0.024 0.000 1.075 12 T CA -1.028 61.227 62.100 0.259 0.000 1.005 12 T CB 1.368 70.437 68.868 0.334 0.000 1.136 12 T HN -0.105 nan 8.240 nan 0.000 0.498 13 F N 0.627 120.722 119.950 0.241 0.000 2.588 13 F HA 0.402 4.854 4.527 -0.126 0.000 0.310 13 F C 1.274 177.057 175.800 -0.027 0.000 1.082 13 F CA -0.694 57.339 58.000 0.054 0.000 0.929 13 F CB 2.012 41.103 39.000 0.153 0.000 1.254 13 F HN 0.214 nan 8.300 nan 0.000 0.455 14 G N 1.928 110.562 108.800 -0.278 0.000 2.467 14 G HA2 0.128 3.910 3.960 -0.296 0.000 0.257 14 G HA3 0.128 2.508 3.960 -2.632 0.000 0.257 14 G C 0.792 175.434 174.900 -0.431 0.000 1.227 14 G CA -0.565 44.019 45.100 -0.860 0.000 0.835 14 G HN 0.415 nan 8.290 nan 0.000 0.556 15 L N 1.849 123.073 121.223 0.002 0.000 2.131 15 L HA -0.178 4.277 4.340 0.191 0.000 0.210 15 L C 2.145 179.142 176.870 0.212 0.000 1.092 15 L CA 0.336 55.300 54.840 0.207 0.000 0.759 15 L CB 0.189 42.455 42.059 0.345 0.000 0.903 15 L HN 0.187 nan 8.230 nan 0.000 0.435 16 W N -0.012 121.462 121.300 0.289 0.000 2.825 16 W HA -0.069 4.740 4.660 0.247 0.000 0.243 16 W C 0.531 177.154 176.519 0.174 0.000 1.293 16 W CA -0.612 56.887 57.345 0.256 0.000 1.403 16 W CB -0.984 28.668 29.460 0.320 0.000 1.134 16 W HN -0.034 nan 8.180 nan 0.000 0.666 17 T N 1.330 115.677 114.554 -0.346 0.000 2.739 17 T HA -0.094 4.072 4.350 -0.306 0.000 0.246 17 T C 2.001 176.531 174.700 -0.283 0.000 1.058 17 T CA -0.186 61.688 62.100 -0.376 0.000 1.184 17 T CB -0.099 68.530 68.868 -0.399 0.000 0.887 17 T HN -0.372 nan 8.240 nan 0.000 0.408 18 V N 0.889 120.691 119.914 -0.186 0.000 2.720 18 V HA -0.082 3.857 4.120 -0.302 0.000 0.256 18 V C 1.663 177.724 176.094 -0.054 0.000 1.082 18 V CA 0.593 62.779 62.300 -0.190 0.000 1.101 18 V CB -0.885 30.831 31.823 -0.178 0.000 0.693 18 V HN -0.023 nan 8.190 nan 0.000 0.479 19 G N 0.268 109.114 108.800 0.077 0.000 2.920 19 G HA2 0.042 4.109 3.960 0.178 0.000 0.208 19 G HA3 0.042 4.125 3.960 0.204 0.000 0.208 19 G C -0.020 175.010 174.900 0.216 0.000 1.159 19 G CA -0.859 44.344 45.100 0.171 0.000 0.784 19 G HN -0.034 nan 8.290 nan 0.000 0.535 20 W N 2.413 123.713 121.300 -0.000 0.000 2.489 20 W HA -0.019 4.684 4.660 0.071 0.000 0.327 20 W C 0.532 177.039 176.519 -0.021 0.000 1.436 20 W CA -1.717 55.633 57.345 0.008 0.000 1.315 20 W CB 0.470 29.907 29.460 -0.039 0.000 1.373 20 W HN -0.470 nan 8.180 nan 0.000 0.557 21 Q N 6.314 125.867 119.800 -0.412 0.000 2.472 21 Q HA -0.069 4.076 4.340 -0.325 0.000 0.208 21 Q C 1.182 176.674 176.000 -0.846 0.000 0.958 21 Q CA -0.057 55.457 55.803 -0.481 0.000 0.932 21 Q CB 0.128 28.714 28.738 -0.253 0.000 1.007 21 Q HN 0.281 nan 8.270 nan 0.000 0.508 22 G N 0.586 108.298 108.800 -1.813 0.000 2.141 22 G HA2 -0.231 1.882 3.960 -3.079 0.000 0.231 22 G HA3 -0.231 3.119 3.960 -1.017 0.000 0.231 22 G C -0.755 173.607 174.900 -0.898 0.000 0.984 22 G CA -0.372 43.675 45.100 -1.756 0.000 0.660 22 G HN -0.024 nan 8.290 nan 0.000 0.525 23 R N 1.795 121.929 120.500 -0.611 0.000 2.347 23 R HA 0.238 4.493 4.340 -0.142 0.000 0.304 23 R C 0.040 176.424 176.300 0.140 0.000 1.072 23 R CA -0.621 55.390 56.100 -0.148 0.000 0.980 23 R CB 0.524 30.784 30.300 -0.066 0.000 0.986 23 R HN -0.157 nan 8.270 nan 0.000 0.448 24 D N 5.103 125.587 120.400 0.139 0.000 2.687 24 D HA 0.237 5.054 4.640 0.296 0.000 0.264 24 D C -1.837 174.504 176.300 0.068 0.000 1.091 24 D CA -1.921 52.212 54.000 0.222 0.000 1.123 24 D CB 0.042 41.023 40.800 0.302 0.000 1.407 24 D HN -0.261 nan 8.370 nan 0.000 0.591 25 P HA 0.022 4.302 4.420 -0.234 0.000 0.230 25 P C 0.591 177.541 177.300 -0.583 0.000 1.158 25 P CA 0.702 63.602 63.100 -0.333 0.000 0.769 25 P CB 0.044 31.425 31.700 -0.531 0.000 0.807 26 F N -1.247 118.694 119.950 -0.015 0.000 2.688 26 F HA 0.511 5.025 4.527 -0.022 0.000 0.310 26 F C 1.250 177.036 175.800 -0.023 0.000 1.098 26 F CA -0.227 57.758 58.000 -0.024 0.000 1.228 26 F CB 0.729 39.706 39.000 -0.038 0.000 1.042 26 F HN -0.156 nan 8.300 nan 0.000 0.557 27 G N 0.256 109.114 108.800 0.097 0.000 2.677 27 G HA2 0.035 4.019 3.960 0.040 0.000 0.291 27 G HA3 0.035 4.024 3.960 0.049 0.000 0.291 27 G C -1.425 173.470 174.900 -0.009 0.000 1.435 27 G CA -0.470 44.656 45.100 0.045 0.000 0.826 27 G HN -0.273 nan 8.290 nan 0.000 0.491 28 D N 0.802 121.182 120.400 -0.033 0.000 2.383 28 D HA 0.076 4.681 4.640 -0.059 0.000 0.248 28 D C 1.140 177.372 176.300 -0.114 0.000 1.170 28 D CA -0.383 53.579 54.000 -0.062 0.000 0.977 28 D CB 1.118 41.887 40.800 -0.051 0.000 1.120 28 D HN -0.040 nan 8.370 nan 0.000 0.481 29 A N 0.497 123.232 122.820 -0.141 0.000 2.531 29 A HA 0.017 4.148 4.320 -0.315 0.000 0.236 29 A C 1.046 178.511 177.584 -0.198 0.000 1.062 29 A CA 0.329 52.235 52.037 -0.217 0.000 0.760 29 A CB 0.151 19.041 19.000 -0.182 0.000 0.995 29 A HN 0.087 nan 8.150 nan 0.000 0.501 30 T N -1.067 113.328 114.554 -0.264 0.000 3.010 30 T HA 0.081 4.333 4.350 -0.164 0.000 0.257 30 T C 0.751 175.299 174.700 -0.254 0.000 1.020 30 T CA -0.098 61.869 62.100 -0.222 0.000 0.938 30 T CB 0.370 69.105 68.868 -0.222 0.000 1.049 30 T HN 0.070 nan 8.240 nan 0.000 0.522 31 R N 1.373 121.695 120.500 -0.297 0.000 2.795 31 R HA 0.220 4.365 4.340 -0.325 0.000 0.275 31 R C -0.915 175.308 176.300 -0.128 0.000 0.981 31 R CA -0.825 55.076 56.100 -0.333 0.000 0.917 31 R CB 1.499 31.428 30.300 -0.618 0.000 1.202 31 R HN -0.325 nan 8.270 nan 0.000 0.469 32 R N 0.964 121.492 120.500 0.047 0.000 2.637 32 R HA 0.172 4.546 4.340 0.057 0.000 0.269 32 R C 0.564 176.996 176.300 0.220 0.000 1.089 32 R CA -0.455 55.729 56.100 0.139 0.000 1.177 32 R CB 0.120 30.530 30.300 0.182 0.000 1.091 32 R HN 0.043 nan 8.270 nan 0.000 0.540 33 A N 2.572 125.475 122.820 0.138 0.000 2.498 33 A HA 0.020 4.426 4.320 0.142 0.000 0.239 33 A C 0.250 177.921 177.584 0.145 0.000 1.068 33 A CA -0.750 51.369 52.037 0.137 0.000 0.766 33 A CB 0.239 19.297 19.000 0.097 0.000 1.003 33 A HN 0.155 nan 8.150 nan 0.000 0.497 34 L N 2.286 123.596 121.223 0.145 0.000 2.289 34 L HA 0.126 4.469 4.340 0.004 0.000 0.285 34 L C 0.192 177.121 176.870 0.098 0.000 1.049 34 L CA -0.786 54.103 54.840 0.081 0.000 0.804 34 L CB 0.910 43.030 42.059 0.101 0.000 1.195 34 L HN 0.068 nan 8.230 nan 0.000 0.428 35 D N 4.874 125.318 120.400 0.073 0.000 2.371 35 D HA 0.202 4.904 4.640 0.104 0.000 0.256 35 D C -0.760 175.614 176.300 0.122 0.000 1.193 35 D CA -2.285 51.771 54.000 0.093 0.000 0.881 35 D CB 0.949 41.791 40.800 0.069 0.000 1.143 35 D HN 0.018 nan 8.370 nan 0.000 0.473 36 P HA -0.122 4.418 4.420 0.200 0.000 0.217 36 P C 1.209 178.649 177.300 0.234 0.000 1.148 36 P CA 1.081 64.296 63.100 0.191 0.000 0.828 36 P CB 0.401 32.185 31.700 0.139 0.000 0.783 37 V N -0.021 120.010 119.914 0.196 0.000 2.407 37 V HA -0.266 3.961 4.120 0.178 0.000 0.248 37 V C 1.940 178.081 176.094 0.078 0.000 1.055 37 V CA 0.616 63.004 62.300 0.146 0.000 1.049 37 V CB -0.275 31.610 31.823 0.104 0.000 0.662 37 V HN -0.122 nan 8.190 nan 0.000 0.455 38 E N 0.163 120.404 120.200 0.068 0.000 2.072 38 E HA -0.146 4.193 4.350 -0.018 0.000 0.190 38 E C 2.225 178.845 176.600 0.034 0.000 0.982 38 E CA 1.303 57.715 56.400 0.020 0.000 0.803 38 E CB 0.091 29.797 29.700 0.010 0.000 0.755 38 E HN 0.232 nan 8.360 nan 0.000 0.453 39 S N 0.380 116.161 115.700 0.135 0.000 2.359 39 S HA -0.129 4.561 4.470 0.367 0.000 0.224 39 S C 1.663 176.333 174.600 0.116 0.000 1.035 39 S CA 1.037 59.371 58.200 0.223 0.000 1.018 39 S CB -0.210 63.151 63.200 0.267 0.000 0.876 39 S HN 0.232 nan 8.310 nan 0.000 0.448 40 V N 2.417 122.398 119.914 0.112 0.000 2.343 40 V HA -0.298 3.877 4.120 0.091 0.000 0.247 40 V C 2.154 178.230 176.094 -0.030 0.000 1.051 40 V CA 1.336 63.672 62.300 0.059 0.000 1.036 40 V CB -0.547 31.299 31.823 0.038 0.000 0.654 40 V HN 0.105 nan 8.190 nan 0.000 0.451 41 R N 0.204 120.666 120.500 -0.064 0.000 2.066 41 R HA -0.193 4.091 4.340 -0.094 0.000 0.232 41 R C 2.163 178.341 176.300 -0.204 0.000 1.131 41 R CA 0.586 56.617 56.100 -0.115 0.000 0.955 41 R CB -0.315 29.921 30.300 -0.107 0.000 0.851 41 R HN 0.229 nan 8.270 nan 0.000 0.432 42 R N 0.734 121.030 120.500 -0.339 0.000 2.081 42 R HA -0.105 3.890 4.340 -0.575 0.000 0.235 42 R C 2.447 178.447 176.300 -0.500 0.000 1.131 42 R CA 0.927 56.636 56.100 -0.652 0.000 0.960 42 R CB -0.481 28.948 30.300 -1.452 0.000 0.856 42 R HN 0.366 nan 8.270 nan 0.000 0.436 43 L N 0.249 121.293 121.223 -0.298 0.000 2.056 43 L HA -0.104 4.127 4.340 -0.181 0.000 0.207 43 L C 2.649 179.486 176.870 -0.055 0.000 1.078 43 L CA 1.234 55.992 54.840 -0.137 0.000 0.749 43 L CB -0.619 41.429 42.059 -0.018 0.000 0.901 43 L HN 0.151 nan 8.230 nan 0.000 0.433 44 A N 0.292 123.079 122.820 -0.054 0.000 1.933 44 A HA -0.203 4.132 4.320 0.026 0.000 0.218 44 A C 2.296 179.859 177.584 -0.035 0.000 1.175 44 A CA 1.031 53.055 52.037 -0.022 0.000 0.628 44 A CB -0.161 18.816 19.000 -0.038 0.000 0.814 44 A HN 0.185 nan 8.150 nan 0.000 0.444 45 E N -0.520 119.624 120.200 -0.093 0.000 2.150 45 E HA -0.151 4.164 4.350 -0.059 0.000 0.193 45 E C 1.981 178.545 176.600 -0.060 0.000 0.985 45 E CA 0.349 56.695 56.400 -0.090 0.000 0.814 45 E CB -0.062 29.550 29.700 -0.147 0.000 0.752 45 E HN 0.474 nan 8.360 nan 0.000 0.466 46 L N -0.539 120.644 121.223 -0.067 0.000 2.478 46 L HA 0.066 4.395 4.340 -0.019 0.000 0.223 46 L C 0.754 177.663 176.870 0.064 0.000 1.140 46 L CA -0.135 54.696 54.840 -0.014 0.000 0.842 46 L CB -0.015 42.025 42.059 -0.031 0.000 0.953 46 L HN -0.284 nan 8.230 nan 0.000 0.452 47 G N -0.542 108.310 108.800 0.086 0.000 2.148 47 G HA2 -0.158 3.874 3.960 0.120 0.000 0.203 47 G HA3 -0.158 3.903 3.960 0.167 0.000 0.203 47 G C -0.442 174.608 174.900 0.249 0.000 0.993 47 G CA -0.730 44.461 45.100 0.152 0.000 0.661 47 G HN 0.013 nan 8.290 nan 0.000 0.518 48 A N 0.733 123.710 122.820 0.261 0.000 2.406 48 A HA 0.218 4.855 4.320 0.529 0.000 0.243 48 A C 1.258 179.025 177.584 0.306 0.000 1.082 48 A CA -0.575 51.695 52.037 0.388 0.000 0.786 48 A CB 0.545 19.795 19.000 0.417 0.000 1.029 48 A HN -0.248 nan 8.150 nan 0.000 0.495 49 H N 2.037 121.240 119.070 0.222 0.000 2.553 49 H HA -0.050 4.559 4.556 0.088 0.000 0.276 49 H C 0.811 176.213 175.328 0.123 0.000 0.979 49 H CA -0.046 56.075 56.048 0.121 0.000 1.268 49 H CB 0.467 30.265 29.762 0.061 0.000 1.450 49 H HN 0.369 nan 8.280 nan 0.000 0.527 50 G N -0.285 108.608 108.800 0.156 0.000 2.342 50 G HA2 0.084 4.065 3.960 0.036 0.000 0.297 50 G HA3 0.084 4.051 3.960 0.013 0.000 0.297 50 G C -1.714 173.349 174.900 0.270 0.000 1.313 50 G CA -0.608 44.552 45.100 0.100 0.000 0.830 50 G HN -0.374 nan 8.290 nan 0.000 0.506 51 V N -1.206 118.871 119.914 0.270 0.000 3.126 51 V HA 0.837 5.191 4.120 0.390 0.000 0.314 51 V C -0.486 175.843 176.094 0.392 0.000 1.138 51 V CA -1.380 61.136 62.300 0.360 0.000 1.034 51 V CB 1.798 33.850 31.823 0.383 0.000 1.075 51 V HN 0.157 nan 8.190 nan 0.000 0.442 52 T N -0.081 114.714 114.554 0.402 0.000 2.916 52 T HA 0.637 5.229 4.350 0.404 0.000 0.292 52 T C -0.025 175.015 174.700 0.567 0.000 1.064 52 T CA -0.814 61.522 62.100 0.394 0.000 1.011 52 T CB 1.010 70.019 68.868 0.234 0.000 1.152 52 T HN -0.045 nan 8.240 nan 0.000 0.510 53 F N 0.157 120.305 119.950 0.330 0.000 2.668 53 F HA 0.413 5.302 4.527 0.603 0.000 0.309 53 F C -1.265 174.615 175.800 0.133 0.000 1.117 53 F CA -0.799 57.410 58.000 0.350 0.000 0.951 53 F CB 0.738 39.826 39.000 0.146 0.000 1.323 53 F HN -0.117 nan 8.300 nan 0.000 0.451 54 H N 1.921 121.161 119.070 0.284 0.000 2.483 54 H HA 0.338 4.804 4.556 -0.150 0.000 0.338 54 H C 1.299 176.795 175.328 0.280 0.000 1.152 54 H CA -0.902 55.172 56.048 0.043 0.000 1.264 54 H CB 0.726 30.487 29.762 -0.002 0.000 1.510 54 H HN 0.095 nan 8.280 nan 0.000 0.530 55 D N 1.133 121.729 120.400 0.326 0.000 2.126 55 D HA -0.339 4.622 4.640 0.536 0.000 0.190 55 D C 0.691 177.147 176.300 0.261 0.000 1.001 55 D CA 0.985 55.199 54.000 0.357 0.000 0.841 55 D CB -0.131 40.810 40.800 0.235 0.000 0.949 55 D HN 0.371 nan 8.370 nan 0.000 0.446 56 D N 0.542 121.066 120.400 0.205 0.000 2.378 56 D HA -0.111 4.612 4.640 0.138 0.000 0.222 56 D C 1.724 178.108 176.300 0.140 0.000 0.980 56 D CA -0.052 54.037 54.000 0.150 0.000 0.907 56 D CB 0.090 40.959 40.800 0.114 0.000 0.899 56 D HN 0.252 nan 8.370 nan 0.000 0.527 57 D N -0.480 120.056 120.400 0.225 0.000 2.213 57 D HA -0.068 4.688 4.640 0.194 0.000 0.205 57 D C 1.883 178.235 176.300 0.086 0.000 0.961 57 D CA 0.494 54.630 54.000 0.226 0.000 0.853 57 D CB 0.319 41.364 40.800 0.408 0.000 0.967 57 D HN -0.012 nan 8.370 nan 0.000 0.496 58 L N -0.358 120.874 121.223 0.016 0.000 2.145 58 L HA 0.041 4.227 4.340 -0.256 0.000 0.201 58 L C -0.393 176.349 176.870 -0.214 0.000 1.075 58 L CA 0.255 54.970 54.840 -0.207 0.000 0.773 58 L CB 0.349 42.131 42.059 -0.460 0.000 0.936 58 L HN -0.305 nan 8.230 nan 0.000 0.451 59 I N -0.266 120.218 120.570 -0.142 0.000 2.390 59 I HA 0.321 4.217 4.170 -0.456 0.000 0.283 59 I C -2.649 173.391 176.117 -0.128 0.000 1.016 59 I CA -2.709 58.465 61.300 -0.210 0.000 1.151 59 I CB 0.128 38.084 38.000 -0.073 0.000 1.293 59 I HN -0.382 nan 8.210 nan 0.000 0.458 60 P HA -0.069 4.371 4.420 0.034 0.000 0.264 60 P C 0.755 178.088 177.300 0.054 0.000 1.183 60 P CA -0.594 62.490 63.100 -0.027 0.000 0.763 60 P CB 0.156 31.830 31.700 -0.044 0.000 0.807 61 F N 5.355 125.314 119.950 0.014 0.000 2.612 61 F HA -0.237 4.317 4.527 0.046 0.000 0.389 61 F C 1.354 177.181 175.800 0.045 0.000 1.055 61 F CA 1.000 59.028 58.000 0.046 0.000 1.232 61 F CB 0.388 39.441 39.000 0.088 0.000 1.044 61 F HN 0.152 nan 8.300 nan 0.000 0.560 62 G N 2.978 111.454 108.800 -0.541 0.000 2.157 62 G HA2 -0.249 3.443 3.960 -0.446 0.000 0.248 62 G HA3 -0.249 3.642 3.960 -0.115 0.000 0.248 62 G C -0.344 174.484 174.900 -0.121 0.000 0.979 62 G CA -0.491 44.425 45.100 -0.306 0.000 0.650 62 G HN 0.263 nan 8.290 nan 0.000 0.529 63 S N 1.180 116.825 115.700 -0.091 0.000 2.560 63 S HA 0.082 4.561 4.470 0.016 0.000 0.284 63 S C 0.673 175.262 174.600 -0.019 0.000 1.327 63 S CA -0.523 57.666 58.200 -0.018 0.000 1.055 63 S CB 0.740 63.943 63.200 0.006 0.000 0.868 63 S HN -0.145 nan 8.310 nan 0.000 0.506 64 S N 3.391 119.098 115.700 0.012 0.000 2.593 64 S HA 0.185 4.651 4.470 -0.006 0.000 0.269 64 S C 0.804 175.416 174.600 0.020 0.000 1.334 64 S CA -0.600 57.605 58.200 0.010 0.000 1.015 64 S CB 0.456 63.667 63.200 0.018 0.000 0.912 64 S HN 0.015 nan 8.310 nan 0.000 0.541 65 D N 0.613 121.022 120.400 0.015 0.000 2.228 65 D HA -0.204 4.450 4.640 0.023 0.000 0.203 65 D C 1.262 177.582 176.300 0.033 0.000 0.988 65 D CA 0.898 54.911 54.000 0.023 0.000 0.864 65 D CB 0.103 40.915 40.800 0.020 0.000 0.928 65 D HN 0.259 nan 8.370 nan 0.000 0.469 66 S N -0.160 115.558 115.700 0.030 0.000 2.338 66 S HA -0.186 4.299 4.470 0.025 0.000 0.218 66 S C 1.975 176.598 174.600 0.039 0.000 1.032 66 S CA 0.446 58.663 58.200 0.029 0.000 0.999 66 S CB -0.316 62.896 63.200 0.021 0.000 0.905 66 S HN 0.229 nan 8.310 nan 0.000 0.439 67 E N 1.283 121.518 120.200 0.058 0.000 2.153 67 E HA -0.069 4.300 4.350 0.031 0.000 0.194 67 E C 1.929 178.643 176.600 0.191 0.000 0.988 67 E CA 0.380 56.839 56.400 0.099 0.000 0.811 67 E CB 0.209 29.998 29.700 0.148 0.000 0.746 67 E HN 0.141 nan 8.360 nan 0.000 0.466 68 R N 0.678 121.265 120.500 0.146 0.000 2.080 68 R HA -0.180 4.265 4.340 0.176 0.000 0.236 68 R C 1.837 178.207 176.300 0.118 0.000 1.137 68 R CA 0.763 56.944 56.100 0.135 0.000 0.943 68 R CB -0.225 30.116 30.300 0.068 0.000 0.846 68 R HN 0.023 nan 8.270 nan 0.000 0.431 69 E N -0.372 119.872 120.200 0.073 0.000 2.097 69 E HA -0.296 4.089 4.350 0.058 0.000 0.196 69 E C 1.942 178.567 176.600 0.041 0.000 1.000 69 E CA 0.947 57.379 56.400 0.053 0.000 0.804 69 E CB 0.097 29.818 29.700 0.036 0.000 0.740 69 E HN 0.414 nan 8.360 nan 0.000 0.454 70 E N 0.062 120.269 120.200 0.012 0.000 2.051 70 E HA -0.191 4.138 4.350 -0.036 0.000 0.192 70 E C 1.915 178.471 176.600 -0.073 0.000 0.991 70 E CA 1.405 57.770 56.400 -0.057 0.000 0.799 70 E CB -0.192 29.429 29.700 -0.132 0.000 0.748 70 E HN 0.363 nan 8.360 nan 0.000 0.449 71 H N -0.728 118.355 119.070 0.022 0.000 2.387 71 H HA -0.124 4.449 4.556 0.028 0.000 0.299 71 H C 2.017 177.363 175.328 0.029 0.000 1.090 71 H CA 0.388 56.446 56.048 0.017 0.000 1.332 71 H CB 0.500 30.257 29.762 -0.008 0.000 1.386 71 H HN -0.089 nan 8.280 nan 0.000 0.516 72 V N 1.349 121.347 119.914 0.140 0.000 2.379 72 V HA -0.174 4.020 4.120 0.124 0.000 0.245 72 V C 1.797 177.974 176.094 0.139 0.000 1.044 72 V CA 0.594 62.968 62.300 0.123 0.000 1.036 72 V CB -0.021 31.855 31.823 0.088 0.000 0.664 72 V HN 0.083 nan 8.190 nan 0.000 0.453 73 K N 0.360 120.811 120.400 0.084 0.000 2.032 73 K HA -0.177 4.173 4.320 0.051 0.000 0.209 73 K C 2.250 178.885 176.600 0.058 0.000 1.048 73 K CA 1.460 57.780 56.287 0.055 0.000 0.927 73 K CB 0.001 32.516 32.500 0.025 0.000 0.712 73 K HN 0.149 nan 8.250 nan 0.000 0.441 74 R N -0.567 119.974 120.500 0.067 0.000 2.075 74 R HA -0.149 4.211 4.340 0.034 0.000 0.232 74 R C 2.084 178.458 176.300 0.123 0.000 1.126 74 R CA 0.586 56.727 56.100 0.068 0.000 0.963 74 R CB -0.026 30.308 30.300 0.057 0.000 0.858 74 R HN 0.142 nan 8.270 nan 0.000 0.435 75 F N 2.564 122.511 119.950 -0.005 0.000 2.075 75 F HA -0.167 4.357 4.527 -0.005 0.000 0.297 75 F C 1.839 177.627 175.800 -0.021 0.000 1.113 75 F CA 0.359 58.349 58.000 -0.016 0.000 1.218 75 F CB 0.168 39.139 39.000 -0.049 0.000 0.984 75 F HN -0.174 nan 8.300 nan 0.000 0.472 76 R N 1.008 121.507 120.500 -0.003 0.000 2.117 76 R HA -0.244 3.970 4.340 -0.210 0.000 0.243 76 R C 1.805 178.034 176.300 -0.119 0.000 1.143 76 R CA 0.880 56.918 56.100 -0.103 0.000 0.968 76 R CB -0.723 29.579 30.300 0.003 0.000 0.863 76 R HN 0.267 nan 8.270 nan 0.000 0.444 77 Q N -0.701 119.061 119.800 -0.064 0.000 2.167 77 Q HA -0.053 4.253 4.340 -0.056 0.000 0.202 77 Q C 1.947 177.896 176.000 -0.086 0.000 0.970 77 Q CA 1.008 56.776 55.803 -0.058 0.000 0.855 77 Q CB -0.099 28.623 28.738 -0.026 0.000 0.911 77 Q HN 0.388 nan 8.270 nan 0.000 0.438 78 A N -0.442 122.311 122.820 -0.112 0.000 1.930 78 A HA -0.145 4.126 4.320 -0.082 0.000 0.217 78 A C 1.348 178.823 177.584 -0.182 0.000 1.175 78 A CA 0.333 52.296 52.037 -0.124 0.000 0.627 78 A CB -0.299 18.642 19.000 -0.099 0.000 0.815 78 A HN -0.196 nan 8.150 nan 0.000 0.443 79 L N -0.191 120.860 121.223 -0.287 0.000 2.056 79 L HA -0.104 4.084 4.340 -0.253 0.000 0.207 79 L C 0.683 177.458 176.870 -0.159 0.000 1.078 79 L CA -0.232 54.445 54.840 -0.271 0.000 0.749 79 L CB -0.666 41.179 42.059 -0.358 0.000 0.901 79 L HN -0.037 nan 8.230 nan 0.000 0.433 80 D N -0.338 119.985 120.400 -0.129 0.000 2.144 80 D HA -0.144 4.448 4.640 -0.080 0.000 0.200 80 D C 1.681 177.938 176.300 -0.071 0.000 0.978 80 D CA 0.491 54.440 54.000 -0.085 0.000 0.833 80 D CB 0.180 40.941 40.800 -0.065 0.000 0.961 80 D HN 0.091 nan 8.370 nan 0.000 0.470 81 D N -0.328 120.028 120.400 -0.073 0.000 2.219 81 D HA -0.019 4.592 4.640 -0.049 0.000 0.205 81 D C 1.677 177.941 176.300 -0.059 0.000 0.970 81 D CA 0.599 54.563 54.000 -0.059 0.000 0.851 81 D CB 0.125 40.891 40.800 -0.056 0.000 0.943 81 D HN 0.498 nan 8.370 nan 0.000 0.488 82 T N -4.279 110.232 114.554 -0.072 0.000 2.971 82 T HA 0.308 4.626 4.350 -0.054 0.000 0.252 82 T C 1.362 176.026 174.700 -0.061 0.000 1.022 82 T CA 0.479 62.540 62.100 -0.065 0.000 0.980 82 T CB 1.205 70.030 68.868 -0.072 0.000 1.044 82 T HN -0.013 nan 8.240 nan 0.000 0.501 83 G N 2.025 110.782 108.800 -0.073 0.000 2.159 83 G HA2 -0.206 3.712 3.960 -0.070 0.000 0.256 83 G HA3 -0.206 3.722 3.960 -0.053 0.000 0.256 83 G C -0.197 174.643 174.900 -0.100 0.000 0.977 83 G CA -0.241 44.816 45.100 -0.071 0.000 0.652 83 G HN -0.224 nan 8.290 nan 0.000 0.531 84 M N 2.190 121.722 119.600 -0.113 0.000 2.238 84 M HA 0.139 4.527 4.480 -0.153 0.000 0.347 84 M C 0.264 176.465 176.300 -0.165 0.000 1.173 84 M CA -0.677 54.542 55.300 -0.135 0.000 1.147 84 M CB 0.436 32.981 32.600 -0.091 0.000 1.547 84 M HN -0.287 nan 8.290 nan 0.000 0.455 85 K N 3.618 123.884 120.400 -0.224 0.000 2.139 85 K HA 0.337 4.590 4.320 -0.112 0.000 0.243 85 K C -0.058 176.530 176.600 -0.019 0.000 0.983 85 K CA -0.730 55.461 56.287 -0.160 0.000 0.890 85 K CB 0.989 33.332 32.500 -0.261 0.000 1.090 85 K HN 0.112 nan 8.250 nan 0.000 0.445 86 V N 4.370 124.325 119.914 0.067 0.000 2.320 86 V HA 0.587 4.849 4.120 0.237 0.000 0.268 86 V C -1.880 174.313 176.094 0.164 0.000 1.021 86 V CA -2.202 60.217 62.300 0.197 0.000 0.813 86 V CB 0.374 32.390 31.823 0.321 0.000 1.054 86 V HN 0.333 nan 8.190 nan 0.000 0.444 87 P HA 0.154 4.632 4.420 0.097 0.000 0.240 87 P C -0.523 176.822 177.300 0.075 0.000 1.190 87 P CA -0.228 62.945 63.100 0.121 0.000 0.781 87 P CB 0.282 32.079 31.700 0.161 0.000 0.931 88 M N 0.183 119.808 119.600 0.042 0.000 2.470 88 M HA 0.405 4.811 4.480 -0.123 0.000 0.285 88 M C -1.384 174.791 176.300 -0.208 0.000 1.213 88 M CA -0.710 54.516 55.300 -0.123 0.000 0.901 88 M CB 1.267 33.689 32.600 -0.297 0.000 1.718 88 M HN -0.658 nan 8.290 nan 0.000 0.469 89 A N 3.116 125.689 122.820 -0.412 0.000 2.566 89 A HA 0.638 4.457 4.320 -0.835 0.000 0.292 89 A C -0.376 176.589 177.584 -1.030 0.000 1.112 89 A CA -0.558 51.015 52.037 -0.772 0.000 0.707 89 A CB 1.887 20.401 19.000 -0.810 0.000 1.302 89 A HN 0.366 nan 8.150 nan 0.000 0.409 90 T N -0.277 113.682 114.554 -0.992 0.000 2.739 90 T HA 0.379 3.872 4.350 -1.429 0.000 0.303 90 T C -0.456 174.032 174.700 -0.354 0.000 1.389 90 T CA -0.261 61.316 62.100 -0.872 0.000 1.001 90 T CB 0.879 69.390 68.868 -0.596 0.000 1.436 90 T HN 0.038 nan 8.240 nan 0.000 0.500 91 T N 3.801 118.329 114.554 -0.043 0.000 2.895 91 T HA 0.246 4.669 4.350 0.122 0.000 0.283 91 T C -0.223 174.548 174.700 0.119 0.000 1.014 91 T CA -0.635 61.529 62.100 0.107 0.000 1.037 91 T CB 0.783 69.734 68.868 0.140 0.000 1.006 91 T HN -0.063 nan 8.240 nan 0.000 0.468 92 N N 4.589 123.271 118.700 -0.029 0.000 2.469 92 N HA 0.096 4.536 4.740 -0.500 0.000 0.239 92 N C 0.544 175.742 175.510 -0.520 0.000 1.053 92 N CA -0.073 52.709 53.050 -0.445 0.000 0.937 92 N CB 0.292 38.432 38.487 -0.578 0.000 1.163 92 N HN 0.103 nan 8.380 nan 0.000 0.509 93 L N 3.888 124.782 121.223 -0.548 0.000 3.154 93 L HA 0.340 3.745 4.340 -1.559 0.000 0.266 93 L C -0.327 176.199 176.870 -0.572 0.000 1.300 93 L CA -0.243 54.022 54.840 -0.959 0.000 1.028 93 L CB -0.621 40.886 42.059 -0.919 0.000 1.412 93 L HN 0.035 nan 8.230 nan 0.000 0.564 94 F N -3.836 115.995 119.950 -0.197 0.000 2.839 94 F HA 0.454 4.952 4.527 -0.048 0.000 0.355 94 F C 0.432 176.285 175.800 0.089 0.000 0.904 94 F CA -1.474 56.499 58.000 -0.044 0.000 1.098 94 F CB -1.159 37.786 39.000 -0.092 0.000 0.982 94 F HN -0.587 nan 8.300 nan 0.000 0.600 95 T N 0.930 115.395 114.554 -0.148 0.000 2.809 95 T HA -0.141 4.296 4.350 0.146 0.000 0.260 95 T C 0.343 175.039 174.700 -0.008 0.000 1.039 95 T CA 0.465 62.560 62.100 -0.008 0.000 1.141 95 T CB -0.068 68.718 68.868 -0.137 0.000 0.869 95 T HN -0.197 nan 8.240 nan 0.000 0.437 96 H N 4.871 123.884 119.070 -0.095 0.000 2.928 96 H HA 0.046 4.422 4.556 -0.300 0.000 0.338 96 H C -1.539 173.673 175.328 -0.193 0.000 1.047 96 H CA -1.851 54.043 56.048 -0.257 0.000 1.435 96 H CB 1.416 30.866 29.762 -0.521 0.000 1.428 96 H HN -0.334 nan 8.280 nan 0.000 0.590 97 P HA -0.120 4.212 4.420 -0.146 0.000 0.218 97 P C 0.808 178.045 177.300 -0.105 0.000 1.146 97 P CA 0.928 63.889 63.100 -0.232 0.000 0.820 97 P CB 0.068 31.578 31.700 -0.317 0.000 0.778 98 V N -3.743 116.158 119.914 -0.021 0.000 2.594 98 V HA -0.177 3.846 4.120 -0.162 0.000 0.253 98 V C 0.966 176.896 176.094 -0.273 0.000 1.069 98 V CA 1.395 63.544 62.300 -0.251 0.000 1.082 98 V CB -0.169 31.266 31.823 -0.647 0.000 0.680 98 V HN -0.374 nan 8.190 nan 0.000 0.469 99 F N 1.021 121.003 119.950 0.054 0.000 2.663 99 F HA 0.374 4.911 4.527 0.018 0.000 0.299 99 F C 1.362 177.156 175.800 -0.011 0.000 1.143 99 F CA -1.758 56.251 58.000 0.015 0.000 1.387 99 F CB -1.015 37.987 39.000 0.003 0.000 1.019 99 F HN -0.248 nan 8.300 nan 0.000 0.523 100 K N -0.112 120.345 120.400 0.094 0.000 2.280 100 K HA -0.244 4.108 4.320 0.053 0.000 0.202 100 K C 0.854 177.473 176.600 0.032 0.000 1.047 100 K CA 1.034 57.347 56.287 0.044 0.000 0.942 100 K CB 0.017 32.516 32.500 -0.002 0.000 0.739 100 K HN -0.103 nan 8.250 nan 0.000 0.457 101 D N 1.017 121.443 120.400 0.043 0.000 2.440 101 D HA 0.107 4.749 4.640 0.004 0.000 0.216 101 D C 0.019 176.336 176.300 0.029 0.000 1.150 101 D CA -0.440 53.574 54.000 0.023 0.000 0.832 101 D CB 0.442 41.252 40.800 0.016 0.000 0.992 101 D HN 0.073 nan 8.370 nan 0.000 0.502 102 G N -0.657 108.178 108.800 0.059 0.000 2.423 102 G HA2 -0.193 3.736 3.960 -0.052 0.000 0.684 102 G HA3 -0.193 3.759 3.960 -0.013 0.000 0.684 102 G C 0.774 175.737 174.900 0.105 0.000 1.309 102 G CA -0.969 44.141 45.100 0.017 0.000 0.950 102 G HN -0.240 nan 8.290 nan 0.000 0.587 103 G N -0.858 107.905 108.800 -0.061 0.000 2.710 103 G HA2 0.109 4.226 3.960 0.262 0.000 0.215 103 G HA3 0.109 3.805 3.960 -0.439 0.000 0.215 103 G C 1.246 176.186 174.900 0.066 0.000 1.345 103 G CA -0.167 44.890 45.100 -0.072 0.000 0.812 103 G HN -0.009 nan 8.290 nan 0.000 0.606 104 F N 1.068 120.960 119.950 -0.097 0.000 2.407 104 F HA 0.131 4.605 4.527 -0.089 0.000 0.299 104 F C 1.243 177.008 175.800 -0.059 0.000 1.097 104 F CA -1.167 56.770 58.000 -0.105 0.000 1.422 104 F CB 0.152 39.033 39.000 -0.200 0.000 1.067 104 F HN -0.095 nan 8.300 nan 0.000 0.539 105 T N -0.951 113.673 114.554 0.118 0.000 3.296 105 T HA 0.118 4.513 4.350 0.075 0.000 0.285 105 T C 0.157 174.884 174.700 0.046 0.000 1.014 105 T CA -0.689 61.450 62.100 0.065 0.000 0.920 105 T CB 0.238 69.123 68.868 0.028 0.000 1.143 105 T HN -0.339 nan 8.240 nan 0.000 0.522 106 A N 2.282 125.143 122.820 0.069 0.000 2.483 106 A HA -0.009 4.339 4.320 0.047 0.000 0.238 106 A C 1.192 178.805 177.584 0.049 0.000 1.070 106 A CA -0.845 51.231 52.037 0.065 0.000 0.770 106 A CB 0.513 19.577 19.000 0.106 0.000 1.008 106 A HN -0.149 nan 8.150 nan 0.000 0.497 107 N N 0.802 119.522 118.700 0.032 0.000 2.244 107 N HA -0.080 4.674 4.740 0.024 0.000 0.183 107 N C -0.183 175.343 175.510 0.026 0.000 1.016 107 N CA 0.224 53.288 53.050 0.024 0.000 0.866 107 N CB 0.138 38.633 38.487 0.014 0.000 0.980 107 N HN 0.136 nan 8.380 nan 0.000 0.430 108 D N 0.841 121.258 120.400 0.029 0.000 2.358 108 D HA -0.014 4.637 4.640 0.018 0.000 0.258 108 D C 1.250 177.574 176.300 0.040 0.000 1.223 108 D CA 0.043 54.059 54.000 0.025 0.000 0.886 108 D CB 1.303 42.112 40.800 0.015 0.000 1.120 108 D HN 0.163 nan 8.370 nan 0.000 0.482 109 R N 4.550 125.070 120.500 0.033 0.000 2.096 109 R HA -0.265 4.103 4.340 0.047 0.000 0.235 109 R C 0.771 177.103 176.300 0.052 0.000 1.127 109 R CA 1.355 57.479 56.100 0.040 0.000 0.968 109 R CB 0.261 30.577 30.300 0.027 0.000 0.861 109 R HN 0.315 nan 8.270 nan 0.000 0.440 110 D N 0.886 121.310 120.400 0.040 0.000 2.178 110 D HA -0.219 4.455 4.640 0.056 0.000 0.201 110 D C 1.837 178.189 176.300 0.086 0.000 0.980 110 D CA 1.156 55.184 54.000 0.048 0.000 0.842 110 D CB -0.483 40.326 40.800 0.016 0.000 0.948 110 D HN 0.464 nan 8.370 nan 0.000 0.472 111 V N 0.859 120.823 119.914 0.084 0.000 2.548 111 V HA -0.173 4.052 4.120 0.175 0.000 0.249 111 V C 1.698 177.948 176.094 0.260 0.000 1.055 111 V CA 0.988 63.382 62.300 0.155 0.000 1.065 111 V CB 0.256 32.135 31.823 0.093 0.000 0.681 111 V HN -0.390 nan 8.190 nan 0.000 0.462 112 R N 0.943 121.555 120.500 0.187 0.000 2.081 112 R HA 0.011 4.499 4.340 0.248 0.000 0.235 112 R C 2.718 179.121 176.300 0.171 0.000 1.131 112 R CA 0.886 57.100 56.100 0.190 0.000 0.960 112 R CB -0.474 29.898 30.300 0.119 0.000 0.856 112 R HN 0.177 nan 8.270 nan 0.000 0.436 113 R N 0.059 120.639 120.500 0.133 0.000 2.081 113 R HA -0.130 4.240 4.340 0.050 0.000 0.235 113 R C 1.893 178.279 176.300 0.143 0.000 1.131 113 R CA 0.799 56.958 56.100 0.099 0.000 0.960 113 R CB -0.327 30.020 30.300 0.078 0.000 0.856 113 R HN 0.484 nan 8.270 nan 0.000 0.436 114 Y N 1.250 121.602 120.300 0.087 0.000 2.224 114 Y HA -0.167 4.426 4.550 0.071 0.000 0.289 114 Y C 2.237 178.248 175.900 0.185 0.000 1.146 114 Y CA 1.138 59.303 58.100 0.108 0.000 1.182 114 Y CB -0.313 38.200 38.460 0.088 0.000 0.983 114 Y HN 0.042 nan 8.280 nan 0.000 0.524 115 A N -0.289 122.674 122.820 0.237 0.000 1.933 115 A HA -0.300 4.071 4.320 0.085 0.000 0.218 115 A C 1.939 179.591 177.584 0.113 0.000 1.175 115 A CA 0.776 52.911 52.037 0.164 0.000 0.628 115 A CB -0.390 18.756 19.000 0.243 0.000 0.814 115 A HN 0.421 nan 8.150 nan 0.000 0.444 116 L N -0.798 120.492 121.223 0.112 0.000 2.027 116 L HA -0.279 4.102 4.340 0.070 0.000 0.206 116 L C 2.496 179.316 176.870 -0.083 0.000 1.074 116 L CA 0.441 55.283 54.840 0.003 0.000 0.745 116 L CB -0.265 41.734 42.059 -0.100 0.000 0.898 116 L HN 0.047 nan 8.230 nan 0.000 0.433 117 R N 0.188 120.624 120.500 -0.106 0.000 2.096 117 R HA -0.189 4.061 4.340 -0.150 0.000 0.235 117 R C 2.160 178.357 176.300 -0.170 0.000 1.127 117 R CA 1.255 57.270 56.100 -0.142 0.000 0.968 117 R CB -0.513 29.726 30.300 -0.101 0.000 0.861 117 R HN 0.356 nan 8.270 nan 0.000 0.440 118 K N 0.141 120.395 120.400 -0.243 0.000 2.097 118 K HA -0.056 4.149 4.320 -0.191 0.000 0.205 118 K C 1.420 177.979 176.600 -0.069 0.000 1.050 118 K CA 1.066 57.228 56.287 -0.208 0.000 0.938 118 K CB 0.304 32.624 32.500 -0.301 0.000 0.718 118 K HN 0.141 nan 8.250 nan 0.000 0.442 119 T N 0.725 115.258 114.554 -0.034 0.000 2.737 119 T HA -0.133 4.289 4.350 0.120 0.000 0.265 119 T C 1.763 176.434 174.700 -0.048 0.000 1.038 119 T CA 0.495 62.622 62.100 0.046 0.000 1.144 119 T CB -0.038 68.916 68.868 0.144 0.000 0.866 119 T HN -0.118 nan 8.240 nan 0.000 0.434 120 I N 1.389 121.876 120.570 -0.138 0.000 2.208 120 I HA -0.303 3.710 4.170 -0.262 0.000 0.245 120 I C 2.326 178.363 176.117 -0.134 0.000 1.097 120 I CA 0.973 62.110 61.300 -0.270 0.000 1.363 120 I CB -0.283 37.399 38.000 -0.530 0.000 1.051 120 I HN -0.122 nan 8.210 nan 0.000 0.413 121 R N 1.228 121.680 120.500 -0.080 0.000 2.091 121 R HA -0.276 4.077 4.340 0.022 0.000 0.238 121 R C 2.182 178.520 176.300 0.063 0.000 1.136 121 R CA 1.500 57.601 56.100 0.001 0.000 0.959 121 R CB -0.201 30.093 30.300 -0.009 0.000 0.856 121 R HN 0.374 nan 8.270 nan 0.000 0.437 122 N N -0.420 118.328 118.700 0.080 0.000 2.354 122 N HA -0.121 4.742 4.740 0.205 0.000 0.179 122 N C 1.593 177.196 175.510 0.156 0.000 1.021 122 N CA 0.630 53.788 53.050 0.180 0.000 0.887 122 N CB 0.275 38.925 38.487 0.272 0.000 0.974 122 N HN 0.152 nan 8.380 nan 0.000 0.437 123 I N 0.802 121.344 120.570 -0.046 0.000 2.252 123 I HA -0.185 3.799 4.170 -0.310 0.000 0.245 123 I C 1.212 177.322 176.117 -0.011 0.000 1.102 123 I CA 0.273 61.468 61.300 -0.176 0.000 1.385 123 I CB -0.314 37.583 38.000 -0.173 0.000 1.064 123 I HN -0.067 nan 8.210 nan 0.000 0.414 124 D N 0.829 121.294 120.400 0.109 0.000 2.104 124 D HA -0.243 4.412 4.640 0.025 0.000 0.194 124 D C 2.275 178.603 176.300 0.046 0.000 0.994 124 D CA 1.142 55.205 54.000 0.105 0.000 0.830 124 D CB -0.162 40.762 40.800 0.207 0.000 0.959 124 D HN 0.283 nan 8.370 nan 0.000 0.452 125 L N 0.876 122.173 121.223 0.122 0.000 2.046 125 L HA -0.054 4.365 4.340 0.132 0.000 0.208 125 L C 2.117 179.117 176.870 0.216 0.000 1.077 125 L CA 1.738 56.683 54.840 0.174 0.000 0.747 125 L CB -0.879 41.324 42.059 0.240 0.000 0.896 125 L HN -0.022 nan 8.230 nan 0.000 0.432 126 A N -0.651 122.312 122.820 0.238 0.000 1.883 126 A HA -0.197 4.354 4.320 0.385 0.000 0.217 126 A C 2.105 179.741 177.584 0.086 0.000 1.186 126 A CA 2.120 54.299 52.037 0.237 0.000 0.624 126 A CB -1.003 18.147 19.000 0.251 0.000 0.822 126 A HN 0.416 nan 8.150 nan 0.000 0.444 127 V N 0.873 120.736 119.914 -0.084 0.000 2.332 127 V HA -0.278 3.748 4.120 -0.156 0.000 0.248 127 V C 2.646 178.686 176.094 -0.090 0.000 1.055 127 V CA 0.972 63.148 62.300 -0.207 0.000 1.038 127 V CB -0.060 31.387 31.823 -0.627 0.000 0.651 127 V HN 0.040 nan 8.190 nan 0.000 0.450 128 E N 0.188 120.363 120.200 -0.041 0.000 2.118 128 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 128 E C 2.219 178.851 176.600 0.052 0.000 0.992 128 E CA 1.057 57.467 56.400 0.016 0.000 0.804 128 E CB 0.108 29.835 29.700 0.045 0.000 0.741 128 E HN 0.301 nan 8.360 nan 0.000 0.458 129 L N -0.384 120.901 121.223 0.103 0.000 2.599 129 L HA 0.091 4.489 4.340 0.097 0.000 0.230 129 L C 0.561 177.491 176.870 0.099 0.000 1.141 129 L CA -0.250 54.669 54.840 0.133 0.000 0.877 129 L CB 0.197 42.408 42.059 0.254 0.000 1.009 129 L HN -0.233 nan 8.230 nan 0.000 0.447 130 G N -0.636 108.200 108.800 0.061 0.000 2.131 130 G HA2 -0.165 3.800 3.960 0.008 0.000 0.223 130 G HA3 -0.165 3.815 3.960 0.034 0.000 0.223 130 G C -0.113 174.813 174.900 0.043 0.000 0.990 130 G CA -0.798 44.323 45.100 0.035 0.000 0.671 130 G HN -0.004 nan 8.290 nan 0.000 0.521 131 A N 1.247 124.105 122.820 0.063 0.000 2.440 131 A HA 0.364 4.725 4.320 0.067 0.000 0.251 131 A C 1.256 178.842 177.584 0.003 0.000 1.089 131 A CA -0.483 51.587 52.037 0.054 0.000 0.779 131 A CB 0.575 19.619 19.000 0.073 0.000 1.022 131 A HN -0.079 nan 8.150 nan 0.000 0.492 132 E N 1.051 121.249 120.200 -0.003 0.000 2.364 132 E HA 0.097 4.414 4.350 -0.055 0.000 0.196 132 E C 0.257 176.822 176.600 -0.058 0.000 0.990 132 E CA -0.133 56.243 56.400 -0.040 0.000 0.886 132 E CB 0.511 30.188 29.700 -0.039 0.000 0.866 132 E HN 0.390 nan 8.360 nan 0.000 0.493 133 T N 0.344 114.877 114.554 -0.034 0.000 2.861 133 T HA 0.275 4.599 4.350 -0.043 0.000 0.287 133 T C -0.823 173.846 174.700 -0.053 0.000 1.003 133 T CA -0.390 61.688 62.100 -0.038 0.000 0.977 133 T CB 1.225 70.090 68.868 -0.004 0.000 0.996 133 T HN -0.504 nan 8.240 nan 0.000 0.448 134 Y N 6.206 126.420 120.300 -0.145 0.000 2.328 134 Y HA 0.505 4.988 4.550 -0.111 0.000 0.333 134 Y C -0.478 175.479 175.900 0.094 0.000 0.958 134 Y CA -1.041 57.010 58.100 -0.082 0.000 1.167 134 Y CB 1.154 39.529 38.460 -0.140 0.000 1.151 134 Y HN 0.216 nan 8.280 nan 0.000 0.470 135 V N 7.585 127.343 119.914 -0.260 0.000 2.567 135 V HA 0.501 4.706 4.120 0.143 0.000 0.289 135 V C 0.426 176.581 176.094 0.101 0.000 1.049 135 V CA -0.921 61.358 62.300 -0.035 0.000 0.969 135 V CB 0.593 32.313 31.823 -0.171 0.000 0.995 135 V HN 0.273 nan 8.190 nan 0.000 0.471 136 A N 6.947 129.955 122.820 0.313 0.000 2.311 136 A HA 0.353 4.853 4.320 0.300 0.000 0.306 136 A C -0.863 176.927 177.584 0.344 0.000 1.189 136 A CA -0.535 51.732 52.037 0.383 0.000 0.791 136 A CB 0.779 20.185 19.000 0.678 0.000 1.172 136 A HN 0.285 nan 8.150 nan 0.000 0.481 137 W N 4.454 125.799 121.300 0.076 0.000 2.336 137 W HA 0.482 5.176 4.660 0.057 0.000 0.315 137 W C 0.335 176.838 176.519 -0.026 0.000 1.016 137 W CA -1.203 56.158 57.345 0.027 0.000 1.318 137 W CB 0.868 30.317 29.460 -0.017 0.000 1.247 137 W HN 0.102 nan 8.180 nan 0.000 0.414 138 G N 4.366 112.883 108.800 -0.471 0.000 3.316 138 G HA2 -0.046 3.594 3.960 -0.533 0.000 0.255 138 G HA3 -0.046 3.686 3.960 -0.379 0.000 0.255 138 G C 0.164 174.478 174.900 -0.976 0.000 0.880 138 G CA -0.395 44.352 45.100 -0.589 0.000 1.956 138 G HN 0.207 nan 8.290 nan 0.000 0.634 139 G N 0.601 108.349 108.800 -1.752 0.000 2.450 139 G HA2 -0.033 2.850 3.960 -1.796 0.000 0.220 139 G HA3 -0.033 2.212 3.960 -2.859 0.000 0.220 139 G C 1.450 175.895 174.900 -0.759 0.000 1.130 139 G CA -0.097 43.863 45.100 -1.901 0.000 0.760 139 G HN -0.069 nan 8.290 nan 0.000 0.557 140 R N 0.279 120.481 120.500 -0.497 0.000 2.334 140 R HA 0.125 4.344 4.340 -0.202 0.000 0.216 140 R C -0.020 176.163 176.300 -0.197 0.000 0.905 140 R CA -0.523 55.432 56.100 -0.241 0.000 1.064 140 R CB -0.007 30.234 30.300 -0.099 0.000 1.046 140 R HN -0.118 nan 8.270 nan 0.000 0.508 141 E N 2.066 122.113 120.200 -0.255 0.000 2.070 141 E HA 0.131 4.407 4.350 -0.123 0.000 0.282 141 E C 0.941 177.451 176.600 -0.151 0.000 1.104 141 E CA -0.412 55.883 56.400 -0.175 0.000 0.876 141 E CB 0.089 29.681 29.700 -0.181 0.000 1.055 141 E HN -0.020 nan 8.360 nan 0.000 0.401 142 G N 2.811 111.550 108.800 -0.102 0.000 2.404 142 G HA2 0.091 4.002 3.960 -0.082 0.000 0.253 142 G HA3 0.091 3.990 3.960 -0.102 0.000 0.253 142 G C -1.434 173.431 174.900 -0.059 0.000 1.253 142 G CA -0.203 44.844 45.100 -0.087 0.000 0.917 142 G HN -0.064 nan 8.290 nan 0.000 0.480 143 A N -0.381 122.408 122.820 -0.053 0.000 2.601 143 A HA 0.390 4.690 4.320 -0.033 0.000 0.291 143 A C -0.744 176.822 177.584 -0.031 0.000 1.075 143 A CA -0.258 51.757 52.037 -0.036 0.000 0.671 143 A CB 1.256 20.239 19.000 -0.028 0.000 1.277 143 A HN -0.082 nan 8.150 nan 0.000 0.417 144 E N 0.083 120.269 120.200 -0.023 0.000 2.447 144 E HA 0.096 4.435 4.350 -0.019 0.000 0.204 144 E C 0.023 176.615 176.600 -0.013 0.000 0.977 144 E CA 0.223 56.612 56.400 -0.018 0.000 0.950 144 E CB 0.678 30.369 29.700 -0.015 0.000 0.975 144 E HN 0.392 nan 8.360 nan 0.000 0.496 145 S N -2.009 113.683 115.700 -0.013 0.000 2.569 145 S HA 0.249 4.714 4.470 -0.008 0.000 0.280 145 S C 1.148 175.742 174.600 -0.009 0.000 1.111 145 S CA -0.748 57.446 58.200 -0.009 0.000 0.887 145 S CB 1.146 64.342 63.200 -0.007 0.000 1.095 145 S HN -0.349 nan 8.310 nan 0.000 0.476 146 G N 1.154 109.950 108.800 -0.006 0.000 2.432 146 G HA2 -0.149 3.806 3.960 -0.007 0.000 0.219 146 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.219 146 G C 0.692 175.590 174.900 -0.004 0.000 1.135 146 G CA -0.121 44.976 45.100 -0.005 0.000 0.767 146 G HN 0.193 nan 8.290 nan 0.000 0.550 147 G N 0.472 109.270 108.800 -0.003 0.000 2.712 147 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.212 147 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.212 147 G C 1.499 176.397 174.900 -0.003 0.000 1.142 147 G CA -0.574 44.525 45.100 -0.002 0.000 0.789 147 G HN -0.031 nan 8.290 nan 0.000 0.535 148 A N -0.595 122.222 122.820 -0.005 0.000 2.066 148 A HA 0.294 4.612 4.320 -0.004 0.000 0.218 148 A C 1.187 178.768 177.584 -0.005 0.000 1.157 148 A CA 1.068 53.102 52.037 -0.006 0.000 0.670 148 A CB 0.020 19.015 19.000 -0.009 0.000 0.804 148 A HN 0.213 nan 8.150 nan 0.000 0.453 149 K N 0.795 121.192 120.400 -0.006 0.000 2.565 149 K HA 0.119 4.438 4.320 -0.002 0.000 0.249 149 K C -1.214 175.385 176.600 -0.001 0.000 0.958 149 K CA -0.526 55.759 56.287 -0.005 0.000 0.806 149 K CB 0.901 33.394 32.500 -0.012 0.000 1.194 149 K HN -0.440 nan 8.250 nan 0.000 0.434 150 D N 5.459 125.861 120.400 0.003 0.000 2.339 150 D HA 0.124 4.768 4.640 0.006 0.000 0.241 150 D C 1.163 177.468 176.300 0.009 0.000 1.183 150 D CA -0.290 53.714 54.000 0.007 0.000 0.859 150 D CB 0.954 41.760 40.800 0.010 0.000 1.067 150 D HN 0.237 nan 8.370 nan 0.000 0.484 151 V N 5.469 125.387 119.914 0.008 0.000 2.515 151 V HA -0.199 3.923 4.120 0.003 0.000 0.250 151 V C 2.440 178.547 176.094 0.023 0.000 1.058 151 V CA 1.433 63.738 62.300 0.009 0.000 1.064 151 V CB -0.128 31.699 31.823 0.006 0.000 0.675 151 V HN 0.378 nan 8.190 nan 0.000 0.461 152 R N 0.051 120.567 120.500 0.027 0.000 2.075 152 R HA -0.114 4.254 4.340 0.047 0.000 0.232 152 R C 1.737 178.060 176.300 0.039 0.000 1.126 152 R CA 1.262 57.384 56.100 0.036 0.000 0.963 152 R CB -0.246 30.073 30.300 0.031 0.000 0.858 152 R HN 0.356 nan 8.270 nan 0.000 0.435 153 D N -0.578 119.839 120.400 0.029 0.000 2.178 153 D HA -0.090 4.569 4.640 0.031 0.000 0.202 153 D C 1.552 177.872 176.300 0.035 0.000 0.974 153 D CA 0.291 54.308 54.000 0.029 0.000 0.841 153 D CB -0.108 40.705 40.800 0.021 0.000 0.953 153 D HN 0.226 nan 8.370 nan 0.000 0.478 154 A N 0.323 123.160 122.820 0.029 0.000 1.930 154 A HA -0.088 4.250 4.320 0.031 0.000 0.217 154 A C 1.515 179.127 177.584 0.047 0.000 1.175 154 A CA 0.872 52.926 52.037 0.028 0.000 0.627 154 A CB -0.130 18.874 19.000 0.007 0.000 0.815 154 A HN -0.106 nan 8.150 nan 0.000 0.443 155 L N -0.424 120.836 121.223 0.061 0.000 2.141 155 L HA -0.121 4.276 4.340 0.096 0.000 0.209 155 L C 1.462 178.441 176.870 0.182 0.000 1.094 155 L CA 0.144 55.059 54.840 0.124 0.000 0.763 155 L CB -0.218 41.924 42.059 0.139 0.000 0.908 155 L HN 0.165 nan 8.230 nan 0.000 0.437 156 D N -0.131 120.334 120.400 0.109 0.000 2.117 156 D HA -0.134 4.561 4.640 0.090 0.000 0.197 156 D C 2.354 178.701 176.300 0.077 0.000 0.987 156 D CA 0.905 54.955 54.000 0.084 0.000 0.829 156 D CB -0.049 40.780 40.800 0.048 0.000 0.961 156 D HN 0.113 nan 8.370 nan 0.000 0.460 157 R N -0.574 119.965 120.500 0.065 0.000 2.115 157 R HA -0.131 4.220 4.340 0.019 0.000 0.230 157 R C 1.814 178.144 176.300 0.051 0.000 1.111 157 R CA -0.030 56.096 56.100 0.043 0.000 0.976 157 R CB -0.185 30.141 30.300 0.043 0.000 0.870 157 R HN 0.105 nan 8.270 nan 0.000 0.445 158 M N 1.160 120.836 119.600 0.126 0.000 2.132 158 M HA -0.074 4.480 4.480 0.123 0.000 0.263 158 M C 2.025 178.557 176.300 0.387 0.000 1.065 158 M CA 1.024 56.451 55.300 0.211 0.000 1.122 158 M CB 0.046 32.742 32.600 0.160 0.000 1.365 158 M HN -0.200 nan 8.290 nan 0.000 0.411 159 K N 0.067 120.719 120.400 0.421 0.000 2.057 159 K HA -0.233 4.250 4.320 0.271 0.000 0.207 159 K C 2.214 178.845 176.600 0.052 0.000 1.049 159 K CA 0.929 57.350 56.287 0.224 0.000 0.931 159 K CB -0.222 32.306 32.500 0.046 0.000 0.714 159 K HN 0.289 nan 8.250 nan 0.000 0.440 160 E N -0.437 119.770 120.200 0.013 0.000 2.085 160 E HA -0.243 4.080 4.350 -0.044 0.000 0.194 160 E C 1.886 178.399 176.600 -0.146 0.000 0.994 160 E CA 0.571 56.939 56.400 -0.054 0.000 0.801 160 E CB -0.081 29.593 29.700 -0.044 0.000 0.743 160 E HN 0.439 nan 8.360 nan 0.000 0.453 161 A N 0.430 123.087 122.820 -0.272 0.000 1.858 161 A HA -0.162 3.836 4.320 -0.536 0.000 0.216 161 A C 1.919 179.135 177.584 -0.613 0.000 1.190 161 A CA 1.377 53.035 52.037 -0.633 0.000 0.617 161 A CB -0.948 17.317 19.000 -1.225 0.000 0.827 161 A HN 0.335 nan 8.150 nan 0.000 0.443 162 F N 0.601 120.359 119.950 -0.321 0.000 2.171 162 F HA -0.167 4.170 4.527 -0.316 0.000 0.300 162 F C 1.383 177.082 175.800 -0.169 0.000 1.090 162 F CA 0.027 57.869 58.000 -0.264 0.000 1.293 162 F CB 0.033 38.880 39.000 -0.256 0.000 1.013 162 F HN -0.257 nan 8.300 nan 0.000 0.486 163 D N -0.581 119.825 120.400 0.009 0.000 2.144 163 D HA -0.160 4.542 4.640 0.102 0.000 0.199 163 D C 1.894 178.212 176.300 0.030 0.000 0.984 163 D CA 0.454 54.472 54.000 0.031 0.000 0.834 163 D CB 0.091 40.881 40.800 -0.016 0.000 0.955 163 D HN 0.104 nan 8.370 nan 0.000 0.465 164 L N -0.534 120.662 121.223 -0.045 0.000 2.056 164 L HA -0.163 4.180 4.340 0.006 0.000 0.207 164 L C 2.520 179.397 176.870 0.012 0.000 1.078 164 L CA 0.397 55.215 54.840 -0.036 0.000 0.749 164 L CB -0.186 41.809 42.059 -0.105 0.000 0.901 164 L HN -0.188 nan 8.230 nan 0.000 0.433 165 L N -0.769 120.420 121.223 -0.057 0.000 2.141 165 L HA -0.100 4.306 4.340 0.110 0.000 0.209 165 L C 2.605 179.599 176.870 0.208 0.000 1.094 165 L CA 1.118 55.975 54.840 0.027 0.000 0.763 165 L CB -1.099 40.825 42.059 -0.225 0.000 0.908 165 L HN 0.306 nan 8.230 nan 0.000 0.437 166 G N -0.327 108.577 108.800 0.173 0.000 2.394 166 G HA2 -0.254 3.915 3.960 0.348 0.000 0.215 166 G HA3 -0.254 3.889 3.960 0.305 0.000 0.215 166 G C 1.476 176.488 174.900 0.187 0.000 1.165 166 G CA 0.571 45.827 45.100 0.259 0.000 0.784 166 G HN 0.429 nan 8.290 nan 0.000 0.535 167 E N -0.778 119.508 120.200 0.142 0.000 2.110 167 E HA -0.189 4.201 4.350 0.068 0.000 0.193 167 E C 2.021 178.675 176.600 0.090 0.000 0.988 167 E CA 0.735 57.191 56.400 0.094 0.000 0.804 167 E CB -0.282 29.462 29.700 0.073 0.000 0.745 167 E HN 0.489 nan 8.360 nan 0.000 0.458 168 Y N 0.568 120.884 120.300 0.028 0.000 2.114 168 Y HA -0.270 4.264 4.550 -0.027 0.000 0.284 168 Y C 2.171 178.059 175.900 -0.020 0.000 1.143 168 Y CA 1.004 59.107 58.100 0.005 0.000 1.135 168 Y CB -0.074 38.406 38.460 0.033 0.000 0.980 168 Y HN 0.193 nan 8.280 nan 0.000 0.499 169 V N 0.434 120.375 119.914 0.045 0.000 2.343 169 V HA -0.378 3.664 4.120 -0.129 0.000 0.247 169 V C 1.421 177.428 176.094 -0.144 0.000 1.051 169 V CA 1.631 63.926 62.300 -0.008 0.000 1.036 169 V CB -0.452 31.530 31.823 0.265 0.000 0.654 169 V HN 0.302 nan 8.190 nan 0.000 0.451 170 T N 1.651 116.169 114.554 -0.060 0.000 2.821 170 T HA -0.142 4.169 4.350 -0.066 0.000 0.267 170 T C 1.502 176.114 174.700 -0.146 0.000 1.046 170 T CA 1.156 63.213 62.100 -0.073 0.000 1.139 170 T CB 0.156 69.017 68.868 -0.012 0.000 0.871 170 T HN -0.030 nan 8.240 nan 0.000 0.454 171 S N 1.455 117.042 115.700 -0.188 0.000 2.402 171 S HA 0.074 4.459 4.470 -0.141 0.000 0.229 171 S C 1.885 176.291 174.600 -0.324 0.000 1.021 171 S CA 0.832 58.908 58.200 -0.206 0.000 0.974 171 S CB -0.300 62.803 63.200 -0.162 0.000 0.800 171 S HN 0.088 nan 8.310 nan 0.000 0.484 172 Q N 0.746 120.208 119.800 -0.562 0.000 2.451 172 Q HA 0.091 4.102 4.340 -0.549 0.000 0.206 172 Q C 0.994 176.654 176.000 -0.566 0.000 0.947 172 Q CA -0.271 55.077 55.803 -0.758 0.000 0.937 172 Q CB 0.160 27.967 28.738 -1.552 0.000 1.025 172 Q HN 0.453 nan 8.270 nan 0.000 0.511 173 G N 1.249 109.839 108.800 -0.351 0.000 2.160 173 G HA2 -0.154 3.738 3.960 -0.112 0.000 0.251 173 G HA3 -0.154 3.730 3.960 -0.126 0.000 0.251 173 G C -0.418 174.460 174.900 -0.037 0.000 1.008 173 G CA -0.095 44.910 45.100 -0.158 0.000 0.724 173 G HN 0.099 nan 8.290 nan 0.000 0.514 174 Y N 0.643 120.885 120.300 -0.097 0.000 2.397 174 Y HA -0.125 4.385 4.550 -0.067 0.000 0.335 174 Y C -0.040 175.813 175.900 -0.078 0.000 1.213 174 Y CA -2.464 55.586 58.100 -0.082 0.000 1.391 174 Y CB 0.686 39.091 38.460 -0.091 0.000 1.293 174 Y HN -0.480 nan 8.280 nan 0.000 0.557 175 D N 4.640 125.099 120.400 0.098 0.000 2.499 175 D HA 0.226 4.862 4.640 -0.006 0.000 0.225 175 D C -0.226 176.047 176.300 -0.045 0.000 1.124 175 D CA 0.001 54.004 54.000 0.004 0.000 0.938 175 D CB -0.300 40.494 40.800 -0.010 0.000 1.014 175 D HN 0.038 nan 8.370 nan 0.000 0.517 176 I N 2.353 122.877 120.570 -0.076 0.000 2.743 176 I HA 0.261 4.348 4.170 -0.139 0.000 0.292 176 I C -1.525 174.440 176.117 -0.254 0.000 1.343 176 I CA -0.042 61.163 61.300 -0.159 0.000 1.038 176 I CB 1.758 39.650 38.000 -0.179 0.000 1.311 176 I HN -0.294 nan 8.210 nan 0.000 0.426 177 R N 4.321 124.668 120.500 -0.255 0.000 2.787 177 R HA 0.389 4.607 4.340 -0.204 0.000 0.271 177 R C 0.328 176.506 176.300 -0.204 0.000 0.993 177 R CA -1.026 54.955 56.100 -0.199 0.000 0.993 177 R CB 0.955 31.176 30.300 -0.131 0.000 1.155 177 R HN -0.150 nan 8.270 nan 0.000 0.486 178 F N 1.444 121.510 119.950 0.193 0.000 2.432 178 F HA 0.659 5.391 4.527 0.341 0.000 0.329 178 F C 1.223 177.227 175.800 0.340 0.000 1.076 178 F CA -1.188 56.992 58.000 0.299 0.000 1.018 178 F CB 0.933 40.135 39.000 0.337 0.000 1.201 178 F HN 0.047 nan 8.300 nan 0.000 0.489 179 A N 3.670 126.770 122.820 0.466 0.000 2.375 179 A HA 0.502 4.948 4.320 0.210 0.000 0.295 179 A C -0.120 177.618 177.584 0.257 0.000 1.066 179 A CA -0.366 51.846 52.037 0.291 0.000 0.722 179 A CB 0.869 20.023 19.000 0.257 0.000 1.206 179 A HN 0.454 nan 8.150 nan 0.000 0.435 180 I N 2.873 123.546 120.570 0.172 0.000 2.352 180 I HA 0.272 4.584 4.170 0.236 0.000 0.290 180 I C 0.519 176.743 176.117 0.179 0.000 1.036 180 I CA -0.521 60.875 61.300 0.160 0.000 1.336 180 I CB 0.742 38.763 38.000 0.035 0.000 1.407 180 I HN 0.316 nan 8.210 nan 0.000 0.497 181 E N 9.108 129.456 120.200 0.247 0.000 2.081 181 E HA 0.541 5.035 4.350 0.239 0.000 0.276 181 E C -2.147 174.670 176.600 0.361 0.000 0.950 181 E CA -2.665 53.910 56.400 0.292 0.000 0.776 181 E CB 1.332 31.223 29.700 0.317 0.000 1.094 181 E HN 0.225 nan 8.360 nan 0.000 0.402 182 P HA 0.200 4.818 4.420 0.169 -0.097 0.276 182 P C -0.245 177.250 177.300 0.327 0.000 1.252 182 P CA -0.657 62.589 63.100 0.243 0.000 0.802 182 P CB 0.709 32.521 31.700 0.186 0.000 1.035 183 K N 1.926 122.425 120.400 0.165 0.000 2.570 183 K HA 0.268 4.577 4.320 -0.018 0.000 0.256 183 K C -1.864 174.713 176.600 -0.038 0.000 0.939 183 K CA -1.257 55.027 56.287 -0.005 0.000 0.833 183 K CB 1.486 33.945 32.500 -0.069 0.000 1.318 183 K HN 0.006 nan 8.250 nan 0.000 0.433 184 P HA 0.029 4.453 4.420 -0.084 -0.054 0.221 184 P C -0.620 176.639 177.300 -0.068 0.000 1.155 184 P CA 0.244 63.307 63.100 -0.061 0.000 0.812 184 P CB 0.424 32.104 31.700 -0.033 0.000 0.801 185 N N -1.903 116.761 118.700 -0.061 0.000 3.116 185 N HA 0.009 4.714 4.740 -0.058 0.000 0.244 185 N C -1.324 174.168 175.510 -0.029 0.000 1.485 185 N CA -0.322 52.701 53.050 -0.045 0.000 0.884 185 N CB 0.632 39.104 38.487 -0.026 0.000 1.415 185 N HN -0.633 nan 8.380 nan 0.000 0.524 186 E N 0.726 120.920 120.200 -0.010 0.000 7.319 186 E HA -0.045 4.317 4.350 0.019 0.000 0.251 186 E C -2.105 174.525 176.600 0.051 0.000 0.944 186 E CA -0.435 55.978 56.400 0.022 0.000 1.530 186 E CB 0.709 30.436 29.700 0.045 0.000 0.918 186 E HN 0.336 nan 8.360 nan 0.000 0.271 187 P HA 0.144 4.580 4.420 0.026 0.000 0.264 187 P C -0.264 177.024 177.300 -0.020 0.000 1.259 187 P CA 0.104 63.211 63.100 0.011 0.000 0.841 187 P CB 0.031 31.745 31.700 0.024 0.000 1.232 188 R N 0.295 120.764 120.500 -0.051 0.000 2.528 188 R HA 0.238 4.553 4.340 -0.042 0.000 0.271 188 R C 2.865 179.142 176.300 -0.039 0.000 1.056 188 R CA -0.900 55.168 56.100 -0.054 0.000 1.117 188 R CB 0.044 30.294 30.300 -0.085 0.000 1.085 188 R HN -0.553 nan 8.270 nan 0.000 0.530 189 G N 1.415 110.196 108.800 -0.032 0.000 2.440 189 G HA2 -0.102 3.851 3.960 -0.012 0.000 0.218 189 G HA3 -0.102 3.846 3.960 -0.020 0.000 0.218 189 G C -0.369 174.513 174.900 -0.030 0.000 1.154 189 G CA 0.521 45.607 45.100 -0.022 0.000 0.767 189 G HN 0.233 nan 8.290 nan 0.000 0.552 190 D N -0.086 120.287 120.400 -0.046 0.000 2.934 190 D HA 0.243 4.848 4.640 -0.058 0.000 0.230 190 D C -0.882 175.368 176.300 -0.083 0.000 1.204 190 D CA -0.193 53.771 54.000 -0.060 0.000 0.873 190 D CB 1.971 42.739 40.800 -0.054 0.000 1.645 190 D HN -0.213 nan 8.370 nan 0.000 0.502 191 I N 1.877 122.384 120.570 -0.104 0.000 2.525 191 I HA 0.307 4.393 4.170 -0.140 0.000 0.301 191 I C 1.064 177.095 176.117 -0.143 0.000 0.992 191 I CA -0.880 60.338 61.300 -0.136 0.000 1.162 191 I CB 1.126 39.030 38.000 -0.159 0.000 1.332 191 I HN -0.025 nan 8.210 nan 0.000 0.458 192 L N 3.643 124.776 121.223 -0.150 0.000 2.439 192 L HA 0.083 4.340 4.340 -0.137 0.000 0.269 192 L C 0.601 177.372 176.870 -0.165 0.000 1.179 192 L CA -0.389 54.362 54.840 -0.149 0.000 0.828 192 L CB 0.178 42.153 42.059 -0.141 0.000 1.106 192 L HN -0.026 nan 8.230 nan 0.000 0.467 193 L N 0.199 121.324 121.223 -0.163 0.000 3.664 193 L HA -0.192 4.129 4.340 -0.031 0.000 0.560 193 L C -1.772 175.026 176.870 -0.120 0.000 1.285 193 L CA -0.550 54.222 54.840 -0.112 0.000 0.864 193 L CB -1.412 40.560 42.059 -0.145 0.000 1.512 193 L HN 0.365 nan 8.230 nan 0.000 0.853 194 P HA -0.003 4.558 4.420 -0.123 -0.215 0.229 194 P C 0.604 177.864 177.300 -0.067 0.000 1.160 194 P CA 0.406 63.385 63.100 -0.203 0.000 0.777 194 P CB -0.121 31.394 31.700 -0.308 0.000 0.814 195 T N -3.690 110.876 114.554 0.021 0.000 2.865 195 T HA 0.167 4.605 4.350 0.147 0.000 0.294 195 T C 1.230 176.055 174.700 0.209 0.000 1.119 195 T CA -1.331 60.870 62.100 0.169 0.000 1.007 195 T CB 1.389 70.402 68.868 0.242 0.000 1.225 195 T HN -0.822 nan 8.240 nan 0.000 0.515 196 V N 1.423 121.445 119.914 0.179 0.000 2.278 196 V HA -0.234 3.964 4.120 0.131 0.000 0.251 196 V C 2.116 178.282 176.094 0.121 0.000 1.062 196 V CA 0.794 63.175 62.300 0.135 0.000 1.038 196 V CB 0.008 31.888 31.823 0.095 0.000 0.646 196 V HN 0.123 nan 8.190 nan 0.000 0.447 197 G N 0.506 109.379 108.800 0.122 0.000 2.446 197 G HA2 -0.110 3.868 3.960 0.029 0.000 0.217 197 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.217 197 G C 1.145 176.059 174.900 0.022 0.000 1.168 197 G CA 0.475 45.600 45.100 0.042 0.000 0.771 197 G HN 0.462 nan 8.290 nan 0.000 0.551 198 H N 0.700 119.798 119.070 0.046 0.000 2.387 198 H HA 0.192 4.779 4.556 0.052 0.000 0.299 198 H C 2.813 178.178 175.328 0.062 0.000 1.090 198 H CA 1.307 57.382 56.048 0.045 0.000 1.332 198 H CB -0.209 29.566 29.762 0.021 0.000 1.386 198 H HN 0.413 nan 8.280 nan 0.000 0.516 199 A N 0.702 123.629 122.820 0.178 0.000 1.898 199 A HA -0.088 4.308 4.320 0.125 0.000 0.216 199 A C 2.315 179.976 177.584 0.128 0.000 1.181 199 A CA 1.148 53.263 52.037 0.130 0.000 0.620 199 A CB -0.758 18.297 19.000 0.091 0.000 0.819 199 A HN 0.322 nan 8.150 nan 0.000 0.442 200 L N 0.299 121.572 121.223 0.083 0.000 2.046 200 L HA -0.376 3.975 4.340 0.018 0.000 0.208 200 L C 2.569 179.466 176.870 0.045 0.000 1.077 200 L CA 0.352 55.218 54.840 0.044 0.000 0.747 200 L CB -0.443 41.640 42.059 0.040 0.000 0.896 200 L HN 0.168 nan 8.230 nan 0.000 0.432 201 A N -0.276 122.582 122.820 0.062 0.000 1.898 201 A HA -0.262 4.071 4.320 0.022 0.000 0.216 201 A C 2.164 179.790 177.584 0.071 0.000 1.181 201 A CA 1.471 53.537 52.037 0.048 0.000 0.620 201 A CB -0.804 18.214 19.000 0.029 0.000 0.819 201 A HN 0.418 nan 8.150 nan 0.000 0.442 202 F N 0.680 120.607 119.950 -0.039 0.000 2.134 202 F HA -0.140 4.362 4.527 -0.042 0.000 0.299 202 F C 1.853 177.582 175.800 -0.118 0.000 1.097 202 F CA 1.598 59.561 58.000 -0.062 0.000 1.264 202 F CB -0.271 38.697 39.000 -0.054 0.000 1.001 202 F HN 0.171 nan 8.300 nan 0.000 0.479 203 I N 0.827 121.302 120.570 -0.158 0.000 2.335 203 I HA -0.248 3.590 4.170 -0.553 0.000 0.251 203 I C 2.373 178.330 176.117 -0.268 0.000 1.129 203 I CA 0.557 61.676 61.300 -0.302 0.000 1.402 203 I CB -0.343 37.588 38.000 -0.116 0.000 1.069 203 I HN -0.088 nan 8.210 nan 0.000 0.424 204 E N 0.070 120.172 120.200 -0.164 0.000 2.478 204 E HA -0.130 4.167 4.350 -0.089 0.000 0.198 204 E C 1.473 177.981 176.600 -0.153 0.000 1.046 204 E CA 0.439 56.770 56.400 -0.116 0.000 0.870 204 E CB -0.329 29.334 29.700 -0.061 0.000 0.818 204 E HN 0.353 nan 8.360 nan 0.000 0.527 205 R N 0.208 120.554 120.500 -0.257 0.000 2.362 205 R HA 0.134 4.379 4.340 -0.158 0.000 0.227 205 R C 0.526 176.638 176.300 -0.313 0.000 0.905 205 R CA -0.389 55.562 56.100 -0.249 0.000 1.067 205 R CB 0.269 30.427 30.300 -0.237 0.000 1.078 205 R HN -0.143 nan 8.270 nan 0.000 0.516 206 L N 1.435 122.425 121.223 -0.389 0.000 2.466 206 L HA 0.115 4.231 4.340 -0.373 0.000 0.257 206 L C 0.890 177.668 176.870 -0.152 0.000 1.189 206 L CA -0.693 53.928 54.840 -0.364 0.000 0.813 206 L CB 0.612 42.318 42.059 -0.589 0.000 1.118 206 L HN -0.379 nan 8.230 nan 0.000 0.471 207 E N 0.580 120.733 120.200 -0.078 0.000 2.072 207 E HA -0.084 4.250 4.350 -0.027 0.000 0.191 207 E C 0.870 177.500 176.600 0.050 0.000 0.985 207 E CA 0.756 57.152 56.400 -0.006 0.000 0.801 207 E CB 0.043 29.751 29.700 0.014 0.000 0.750 207 E HN 0.139 nan 8.360 nan 0.000 0.452 208 R N 0.098 120.684 120.500 0.143 0.000 2.587 208 R HA 0.320 4.726 4.340 0.110 0.000 0.283 208 R C -1.989 174.485 176.300 0.291 0.000 1.472 208 R CA -1.306 54.904 56.100 0.182 0.000 1.578 208 R CB 0.736 31.144 30.300 0.180 0.000 1.130 208 R HN -0.190 nan 8.270 nan 0.000 0.602 209 P HA -0.146 4.414 4.420 0.234 0.000 0.219 209 P C 0.606 178.061 177.300 0.258 0.000 1.146 209 P CA 0.904 64.124 63.100 0.201 0.000 0.808 209 P CB 0.432 32.167 31.700 0.057 0.000 0.779 210 E N -0.832 119.478 120.200 0.183 0.000 2.333 210 E HA -0.172 4.289 4.350 0.186 0.000 0.198 210 E C 1.512 178.231 176.600 0.198 0.000 1.007 210 E CA 0.821 57.323 56.400 0.170 0.000 0.845 210 E CB -0.744 29.017 29.700 0.102 0.000 0.766 210 E HN 0.198 nan 8.360 nan 0.000 0.507 211 L N 1.307 122.600 121.223 0.116 0.000 2.492 211 L HA 0.057 4.407 4.340 0.017 0.000 0.223 211 L C 0.244 177.055 176.870 -0.098 0.000 1.132 211 L CA -0.323 54.462 54.840 -0.092 0.000 0.850 211 L CB -0.110 41.723 42.059 -0.377 0.000 0.966 211 L HN -0.293 nan 8.230 nan 0.000 0.454 212 Y N -1.360 119.131 120.300 0.317 0.000 2.446 212 Y HA 0.486 5.252 4.550 0.360 0.000 0.345 212 Y C 1.501 177.243 175.900 -0.264 0.000 0.984 212 Y CA -1.411 56.793 58.100 0.174 0.000 1.058 212 Y CB 0.430 38.898 38.460 0.012 0.000 1.220 212 Y HN -0.582 nan 8.280 nan 0.000 0.455 213 G N 1.902 110.412 108.800 -0.483 0.000 3.021 213 G HA2 0.328 3.876 3.960 -0.687 0.000 0.290 213 G HA3 0.328 2.873 3.960 -2.359 0.000 0.290 213 G C -1.064 173.625 174.900 -0.353 0.000 1.291 213 G CA -0.444 44.043 45.100 -1.022 0.000 0.834 213 G HN -0.048 nan 8.290 nan 0.000 0.564 214 V N -0.639 119.126 119.914 -0.249 0.000 2.919 214 V HA 0.540 4.675 4.120 0.025 0.000 0.316 214 V C -0.670 175.474 176.094 0.084 0.000 1.077 214 V CA -1.479 60.809 62.300 -0.019 0.000 0.977 214 V CB 1.535 33.363 31.823 0.008 0.000 1.039 214 V HN 0.020 nan 8.190 nan 0.000 0.441 215 N N 3.710 122.496 118.700 0.144 0.000 2.804 215 N HA 0.550 5.426 4.740 0.226 0.000 0.251 215 N C -2.401 173.226 175.510 0.194 0.000 1.250 215 N CA -2.260 50.910 53.050 0.202 0.000 0.820 215 N CB 0.913 39.518 38.487 0.198 0.000 1.156 215 N HN 0.142 nan 8.380 nan 0.000 0.512 216 P HA 0.091 4.667 4.420 0.261 0.000 0.271 216 P C -0.438 177.038 177.300 0.293 0.000 1.218 216 P CA -0.459 62.801 63.100 0.268 0.000 0.780 216 P CB 0.863 32.708 31.700 0.241 0.000 0.901 217 E N 2.324 122.632 120.200 0.180 0.000 2.210 217 E HA 0.157 4.451 4.350 -0.093 0.000 0.266 217 E C 1.364 177.666 176.600 -0.496 0.000 0.883 217 E CA -0.878 55.419 56.400 -0.172 0.000 0.761 217 E CB 1.320 30.677 29.700 -0.570 0.000 1.156 217 E HN -0.101 nan 8.360 nan 0.000 0.412 218 V N 6.530 125.867 119.914 -0.962 0.000 2.231 218 V HA -0.261 1.871 4.120 -3.313 0.000 0.250 218 V C 1.746 177.451 176.094 -0.648 0.000 1.058 218 V CA 1.150 62.575 62.300 -1.457 0.000 1.022 218 V CB -0.116 31.273 31.823 -0.723 0.000 0.640 218 V HN 0.247 nan 8.190 nan 0.000 0.445 219 G N -1.213 107.368 108.800 -0.365 0.000 2.432 219 G HA2 -0.225 3.649 3.960 -0.144 0.000 0.219 219 G HA3 -0.225 3.657 3.960 -0.130 0.000 0.219 219 G C 1.158 176.061 174.900 0.004 0.000 1.135 219 G CA 0.518 45.522 45.100 -0.160 0.000 0.767 219 G HN 0.227 nan 8.290 nan 0.000 0.550 220 H N -0.297 118.717 119.070 -0.095 0.000 2.326 220 H HA 0.015 4.559 4.556 -0.020 0.000 0.301 220 H C 2.009 177.353 175.328 0.027 0.000 1.081 220 H CA -0.331 55.708 56.048 -0.016 0.000 1.334 220 H CB 0.076 29.855 29.762 0.027 0.000 1.385 220 H HN 0.150 nan 8.280 nan 0.000 0.504 221 E N 0.644 120.959 120.200 0.192 0.000 2.150 221 E HA -0.163 4.301 4.350 0.190 0.000 0.193 221 E C 1.925 178.600 176.600 0.124 0.000 0.985 221 E CA 0.592 57.115 56.400 0.205 0.000 0.814 221 E CB -0.057 29.870 29.700 0.377 0.000 0.752 221 E HN 0.654 nan 8.360 nan 0.000 0.466 222 Q N -0.360 119.478 119.800 0.063 0.000 2.297 222 Q HA -0.003 4.364 4.340 0.044 0.000 0.204 222 Q C 2.327 178.338 176.000 0.017 0.000 0.962 222 Q CA 0.312 56.131 55.803 0.026 0.000 0.879 222 Q CB 0.018 28.743 28.738 -0.021 0.000 0.947 222 Q HN 0.114 nan 8.270 nan 0.000 0.462 223 M N -0.714 118.903 119.600 0.027 0.000 2.557 223 M HA -0.088 4.389 4.480 -0.005 0.000 0.259 223 M C 1.795 178.107 176.300 0.019 0.000 1.086 223 M CA 0.486 55.794 55.300 0.013 0.000 1.096 223 M CB 0.158 32.766 32.600 0.013 0.000 1.424 223 M HN -0.056 nan 8.290 nan 0.000 0.488 224 A N -0.084 122.758 122.820 0.036 0.000 2.430 224 A HA 0.190 4.525 4.320 0.024 0.000 0.243 224 A C 1.320 178.925 177.584 0.035 0.000 1.254 224 A CA -0.303 51.755 52.037 0.035 0.000 0.914 224 A CB 0.152 19.181 19.000 0.049 0.000 0.998 224 A HN 0.124 nan 8.150 nan 0.000 0.515 225 G N 0.327 109.144 108.800 0.028 0.000 2.179 225 G HA2 -0.145 3.823 3.960 0.013 0.000 0.257 225 G HA3 -0.145 3.824 3.960 0.015 0.000 0.257 225 G C -0.015 174.899 174.900 0.024 0.000 1.010 225 G CA -0.016 45.096 45.100 0.020 0.000 0.736 225 G HN 0.003 nan 8.290 nan 0.000 0.513 226 L N 0.182 121.432 121.223 0.046 0.000 2.439 226 L HA 0.123 4.478 4.340 0.026 0.000 0.259 226 L C 0.493 177.390 176.870 0.044 0.000 1.129 226 L CA -0.873 53.996 54.840 0.049 0.000 0.803 226 L CB 0.569 42.680 42.059 0.086 0.000 1.161 226 L HN -0.512 nan 8.230 nan 0.000 0.462 227 N N 1.478 120.170 118.700 -0.013 0.000 2.415 227 N HA 0.040 4.751 4.740 -0.048 0.000 0.246 227 N C 1.187 176.728 175.510 0.051 0.000 1.078 227 N CA -0.264 52.735 53.050 -0.085 0.000 0.942 227 N CB 0.240 38.465 38.487 -0.437 0.000 1.140 227 N HN 0.024 nan 8.380 nan 0.000 0.501 228 F N 7.928 127.867 119.950 -0.018 0.000 2.069 228 F HA -0.062 4.487 4.527 0.038 0.000 0.298 228 F C -0.874 174.959 175.800 0.055 0.000 1.113 228 F CA 1.000 59.019 58.000 0.031 0.000 1.214 228 F CB -0.957 38.072 39.000 0.048 0.000 0.978 228 F HN 0.207 nan 8.300 nan 0.000 0.474 229 P HA -0.205 4.163 4.420 -0.087 0.000 0.216 229 P C 1.311 178.623 177.300 0.021 0.000 1.150 229 P CA 2.165 65.265 63.100 -0.001 0.000 0.843 229 P CB -0.346 31.437 31.700 0.139 0.000 0.787 230 H N -1.692 117.314 119.070 -0.108 0.000 2.357 230 H HA -0.038 4.443 4.556 -0.126 0.000 0.301 230 H C 2.210 177.458 175.328 -0.133 0.000 1.082 230 H CA 0.870 56.847 56.048 -0.118 0.000 1.342 230 H CB -0.568 29.136 29.762 -0.097 0.000 1.389 230 H HN 0.186 nan 8.280 nan 0.000 0.511 231 G N 0.927 109.719 108.800 -0.014 0.000 2.408 231 G HA2 -0.156 3.791 3.960 -0.022 0.000 0.217 231 G HA3 -0.156 3.759 3.960 -0.076 0.000 0.217 231 G C 1.506 176.306 174.900 -0.167 0.000 1.150 231 G CA -0.089 44.965 45.100 -0.077 0.000 0.776 231 G HN 0.020 nan 8.290 nan 0.000 0.542 232 I N 1.459 121.835 120.570 -0.323 0.000 2.315 232 I HA -0.102 3.895 4.170 -0.288 0.000 0.248 232 I C 2.767 178.804 176.117 -0.133 0.000 1.117 232 I CA -1.257 59.856 61.300 -0.312 0.000 1.404 232 I CB -1.252 36.471 38.000 -0.461 0.000 1.071 232 I HN 0.094 nan 8.210 nan 0.000 0.419 233 A N 0.048 122.812 122.820 -0.095 0.000 1.902 233 A HA -0.270 4.042 4.320 -0.013 0.000 0.217 233 A C 2.351 179.942 177.584 0.012 0.000 1.181 233 A CA 1.830 53.842 52.037 -0.042 0.000 0.623 233 A CB -0.743 18.206 19.000 -0.086 0.000 0.818 233 A HN 0.525 nan 8.150 nan 0.000 0.443 234 Q N -0.649 119.140 119.800 -0.019 0.000 2.167 234 Q HA -0.081 4.292 4.340 0.056 0.000 0.202 234 Q C 2.113 178.203 176.000 0.150 0.000 0.970 234 Q CA 1.411 57.245 55.803 0.051 0.000 0.855 234 Q CB -0.320 28.413 28.738 -0.008 0.000 0.911 234 Q HN 0.615 nan 8.270 nan 0.000 0.438 235 A N -0.104 122.751 122.820 0.058 0.000 1.873 235 A HA -0.236 4.117 4.320 0.056 0.000 0.215 235 A C 1.686 179.316 177.584 0.077 0.000 1.186 235 A CA 0.781 52.845 52.037 0.046 0.000 0.616 235 A CB -0.311 18.678 19.000 -0.018 0.000 0.823 235 A HN 0.230 nan 8.150 nan 0.000 0.442 236 L N -1.692 119.578 121.223 0.079 0.000 2.046 236 L HA -0.167 4.232 4.340 0.097 0.000 0.208 236 L C 2.877 179.837 176.870 0.149 0.000 1.077 236 L CA 0.358 55.260 54.840 0.103 0.000 0.747 236 L CB -0.186 41.923 42.059 0.084 0.000 0.896 236 L HN 0.174 nan 8.230 nan 0.000 0.432 237 W N 1.212 122.504 121.300 -0.014 0.000 2.342 237 W HA -0.224 4.432 4.660 -0.007 0.000 0.297 237 W C 2.255 178.773 176.519 -0.002 0.000 1.213 237 W CA 0.323 57.661 57.345 -0.012 0.000 1.251 237 W CB -0.009 29.434 29.460 -0.029 0.000 1.136 237 W HN -0.148 nan 8.180 nan 0.000 0.526 238 A N -0.185 122.686 122.820 0.085 0.000 2.208 238 A HA 0.350 4.487 4.320 -0.304 0.000 0.209 238 A C 1.734 179.279 177.584 -0.065 0.000 1.161 238 A CA 1.019 53.009 52.037 -0.078 0.000 0.782 238 A CB -1.116 17.913 19.000 0.049 0.000 0.816 238 A HN 0.897 nan 8.150 nan 0.000 0.477 239 G N 0.186 108.985 108.800 -0.003 0.000 2.198 239 G HA2 -0.169 3.841 3.960 0.083 0.000 0.257 239 G HA3 -0.169 3.812 3.960 0.035 0.000 0.257 239 G C 0.164 175.148 174.900 0.140 0.000 1.042 239 G CA -0.294 44.843 45.100 0.062 0.000 0.791 239 G HN -0.125 nan 8.290 nan 0.000 0.502 240 K N -0.086 120.352 120.400 0.064 0.000 2.438 240 K HA 0.172 4.362 4.320 -0.216 0.000 0.205 240 K C 0.335 176.880 176.600 -0.091 0.000 1.033 240 K CA -0.656 55.562 56.287 -0.115 0.000 1.089 240 K CB 0.204 32.597 32.500 -0.178 0.000 0.857 240 K HN -0.029 nan 8.250 nan 0.000 0.522 241 L N 2.622 123.931 121.223 0.142 0.000 2.375 241 L HA 0.140 4.526 4.340 0.077 0.000 0.276 241 L C 0.254 177.393 176.870 0.448 0.000 1.162 241 L CA -0.238 54.703 54.840 0.169 0.000 0.991 241 L CB -0.449 41.649 42.059 0.064 0.000 1.315 241 L HN -0.319 nan 8.230 nan 0.000 0.431 242 F N 3.282 123.330 119.950 0.163 0.000 2.512 242 F HA 0.147 4.780 4.527 0.177 0.000 0.296 242 F C 0.852 176.830 175.800 0.297 0.000 1.110 242 F CA -0.681 57.437 58.000 0.197 0.000 1.446 242 F CB -0.098 38.995 39.000 0.155 0.000 1.092 242 F HN -0.103 nan 8.300 nan 0.000 0.554 243 H N -1.295 117.972 119.070 0.327 0.000 2.950 243 H HA 0.273 5.023 4.556 0.324 0.000 0.307 243 H C -0.326 175.067 175.328 0.107 0.000 1.403 243 H CA -0.380 55.807 56.048 0.233 0.000 1.145 243 H CB 1.507 31.363 29.762 0.157 0.000 1.844 243 H HN -0.690 nan 8.280 nan 0.000 0.515 244 I N 2.426 122.962 120.570 -0.056 0.000 2.841 244 I HA 0.192 4.439 4.170 0.127 0.000 0.298 244 I C -1.377 174.767 176.117 0.045 0.000 1.304 244 I CA -0.301 61.002 61.300 0.003 0.000 1.019 244 I CB 1.807 39.693 38.000 -0.190 0.000 1.282 244 I HN 0.099 nan 8.210 nan 0.000 0.432 245 D N 5.345 125.811 120.400 0.111 0.000 2.381 245 D HA 0.414 5.132 4.640 0.130 0.000 0.235 245 D C 0.481 176.733 176.300 -0.080 0.000 1.068 245 D CA -0.405 53.639 54.000 0.073 0.000 0.832 245 D CB 0.500 41.355 40.800 0.092 0.000 1.101 245 D HN -0.090 nan 8.370 nan 0.000 0.515 246 L N 3.991 125.097 121.223 -0.195 0.000 2.295 246 L HA 0.385 4.651 4.340 -0.124 0.000 0.285 246 L C 0.578 177.506 176.870 0.096 0.000 1.035 246 L CA -0.594 54.136 54.840 -0.183 0.000 0.806 246 L CB 0.670 42.352 42.059 -0.627 0.000 1.214 246 L HN 0.161 nan 8.230 nan 0.000 0.426 247 N N 3.119 121.953 118.700 0.223 0.000 3.427 247 N HA 0.128 5.071 4.740 0.339 0.000 0.313 247 N C -0.430 175.175 175.510 0.157 0.000 1.491 247 N CA -0.665 52.523 53.050 0.230 0.000 0.870 247 N CB 0.502 39.052 38.487 0.106 0.000 1.763 247 N HN 0.119 nan 8.380 nan 0.000 0.502 248 G N -1.521 107.306 108.800 0.045 0.000 2.519 248 G HA2 0.214 4.141 3.960 -0.055 0.000 0.307 248 G HA3 0.214 4.142 3.960 -0.053 0.000 0.307 248 G C -1.421 173.439 174.900 -0.068 0.000 1.266 248 G CA 0.188 45.266 45.100 -0.036 0.000 0.970 248 G HN -0.040 nan 8.290 nan 0.000 0.481 249 Q N 0.509 120.255 119.800 -0.089 0.000 2.295 249 Q HA 0.087 4.350 4.340 -0.128 0.000 0.268 249 Q C -0.620 175.322 176.000 -0.097 0.000 1.010 249 Q CA 0.046 55.783 55.803 -0.109 0.000 0.856 249 Q CB 1.929 30.600 28.738 -0.111 0.000 1.349 249 Q HN -0.126 nan 8.270 nan 0.000 0.412 250 N N 3.358 121.992 118.700 -0.109 0.000 3.083 250 N HA 0.192 4.893 4.740 -0.065 0.000 0.260 250 N C 0.268 175.734 175.510 -0.073 0.000 1.163 250 N CA 0.125 53.127 53.050 -0.080 0.000 1.060 250 N CB 0.517 38.964 38.487 -0.068 0.000 1.345 250 N HN 0.635 nan 8.380 nan 0.000 0.515 251 G N 1.840 110.604 108.800 -0.058 0.000 2.642 251 G HA2 -0.281 3.662 3.960 -0.029 0.000 0.231 251 G HA3 -0.281 3.660 3.960 -0.033 0.000 0.231 251 G C -0.151 174.722 174.900 -0.044 0.000 1.338 251 G CA -0.751 44.325 45.100 -0.041 0.000 0.883 251 G HN -0.023 nan 8.290 nan 0.000 0.570 252 I N 2.182 122.739 120.570 -0.023 0.000 2.294 252 I HA 0.144 4.305 4.170 -0.016 0.000 0.295 252 I C 0.179 176.292 176.117 -0.005 0.000 1.098 252 I CA 0.201 61.494 61.300 -0.012 0.000 1.277 252 I CB -0.677 37.324 38.000 0.002 0.000 1.434 252 I HN -0.065 nan 8.210 nan 0.000 0.498 253 K N 6.260 126.649 120.400 -0.018 0.000 2.889 253 K HA 0.052 4.416 4.320 0.073 0.000 0.290 253 K C -0.700 175.898 176.600 -0.003 0.000 1.035 253 K CA -0.905 55.396 56.287 0.023 0.000 0.776 253 K CB 0.449 32.964 32.500 0.024 0.000 1.457 253 K HN -0.075 nan 8.250 nan 0.000 0.363 254 Y N 0.732 121.045 120.300 0.022 0.000 2.709 254 Y HA -0.221 4.341 4.550 0.020 0.000 0.348 254 Y C -0.253 175.654 175.900 0.013 0.000 1.267 254 Y CA -0.900 57.214 58.100 0.023 0.000 1.486 254 Y CB 0.165 38.652 38.460 0.043 0.000 1.356 254 Y HN -0.175 nan 8.280 nan 0.000 0.639 255 D N 4.531 124.920 120.400 -0.018 0.000 2.346 255 D HA -0.024 4.552 4.640 -0.107 0.000 0.267 255 D C 0.471 176.679 176.300 -0.153 0.000 1.320 255 D CA 0.170 54.123 54.000 -0.077 0.000 0.951 255 D CB 0.439 41.244 40.800 0.010 0.000 1.079 255 D HN -0.061 nan 8.370 nan 0.000 0.509 256 Q N 2.210 121.818 119.800 -0.320 0.000 2.163 256 Q HA -0.104 4.108 4.340 -0.213 0.000 0.198 256 Q C 0.165 176.090 176.000 -0.125 0.000 0.954 256 Q CA 0.041 55.683 55.803 -0.269 0.000 0.851 256 Q CB 0.364 28.905 28.738 -0.328 0.000 0.928 256 Q HN 0.211 nan 8.270 nan 0.000 0.459 257 D N -0.794 119.545 120.400 -0.101 0.000 2.697 257 D HA -0.251 4.374 4.640 -0.025 0.000 0.238 257 D C -0.461 175.858 176.300 0.032 0.000 1.152 257 D CA 0.291 54.261 54.000 -0.050 0.000 0.666 257 D CB -1.064 39.665 40.800 -0.119 0.000 1.037 257 D HN 0.098 nan 8.370 nan 0.000 0.423 258 L N 0.599 121.842 121.223 0.033 0.000 2.466 258 L HA 0.164 4.570 4.340 0.111 0.000 0.257 258 L C 0.883 177.838 176.870 0.141 0.000 1.189 258 L CA -0.756 54.131 54.840 0.079 0.000 0.813 258 L CB 0.550 42.614 42.059 0.009 0.000 1.118 258 L HN -0.429 nan 8.230 nan 0.000 0.471 259 R N 0.651 121.221 120.500 0.117 0.000 2.679 259 R HA -0.131 4.145 4.340 -0.107 0.000 0.268 259 R C 0.988 177.266 176.300 -0.037 0.000 1.044 259 R CA -0.444 55.620 56.100 -0.060 0.000 1.105 259 R CB 0.335 30.505 30.300 -0.217 0.000 0.989 259 R HN -0.182 nan 8.270 nan 0.000 0.447 260 F N 4.014 123.855 119.950 -0.182 0.000 2.607 260 F HA -0.256 4.269 4.527 -0.003 0.000 0.374 260 F C 1.482 177.237 175.800 -0.075 0.000 1.104 260 F CA -0.181 57.791 58.000 -0.046 0.000 1.296 260 F CB 0.457 39.542 39.000 0.142 0.000 1.085 260 F HN 0.132 nan 8.300 nan 0.000 0.584 261 G N 5.710 113.993 108.800 -0.863 0.000 2.284 261 G HA2 -0.215 3.247 3.960 -0.830 0.000 0.216 261 G HA3 -0.215 3.459 3.960 -0.476 0.000 0.216 261 G C -0.263 174.431 174.900 -0.343 0.000 1.009 261 G CA -0.536 44.174 45.100 -0.650 0.000 0.625 261 G HN 0.430 nan 8.290 nan 0.000 0.501 262 A N 0.906 123.586 122.820 -0.234 0.000 2.272 262 A HA 0.432 4.671 4.320 -0.135 0.000 0.275 262 A C 1.157 178.661 177.584 -0.133 0.000 1.096 262 A CA -0.255 51.696 52.037 -0.143 0.000 0.822 262 A CB 0.386 19.334 19.000 -0.087 0.000 1.088 262 A HN 0.130 nan 8.150 nan 0.000 0.495 263 G N 0.181 108.923 108.800 -0.097 0.000 2.554 263 G HA2 -0.171 3.745 3.960 -0.073 0.000 0.253 263 G HA3 -0.171 3.735 3.960 -0.090 0.000 0.253 263 G C -0.597 174.253 174.900 -0.083 0.000 1.172 263 G CA -0.400 44.649 45.100 -0.086 0.000 0.950 263 G HN 0.421 nan 8.290 nan 0.000 0.557 264 D N 2.812 123.167 120.400 -0.075 0.000 2.422 264 D HA 0.059 4.671 4.640 -0.047 0.000 0.227 264 D C 1.344 177.604 176.300 -0.066 0.000 1.190 264 D CA -0.387 53.583 54.000 -0.050 0.000 0.905 264 D CB 0.348 41.138 40.800 -0.016 0.000 1.034 264 D HN -0.084 nan 8.370 nan 0.000 0.507 265 L N 6.620 127.790 121.223 -0.088 0.000 2.046 265 L HA -0.021 4.214 4.340 -0.175 0.000 0.208 265 L C 1.292 178.116 176.870 -0.077 0.000 1.077 265 L CA 0.893 55.660 54.840 -0.121 0.000 0.747 265 L CB 0.101 42.082 42.059 -0.131 0.000 0.896 265 L HN 0.010 nan 8.230 nan 0.000 0.432 266 R N 0.188 120.668 120.500 -0.034 0.000 2.092 266 R HA -0.088 4.188 4.340 -0.107 0.000 0.231 266 R C 1.915 178.319 176.300 0.174 0.000 1.119 266 R CA 0.457 56.564 56.100 0.011 0.000 0.970 266 R CB -0.448 29.888 30.300 0.061 0.000 0.864 266 R HN 0.436 nan 8.270 nan 0.000 0.440 267 A N 1.119 124.047 122.820 0.180 0.000 1.972 267 A HA -0.051 4.503 4.320 0.391 0.000 0.219 267 A C 2.333 180.056 177.584 0.233 0.000 1.169 267 A CA 1.584 53.773 52.037 0.253 0.000 0.635 267 A CB -0.361 18.743 19.000 0.173 0.000 0.810 267 A HN 0.353 nan 8.150 nan 0.000 0.446 268 A N -0.678 122.206 122.820 0.106 0.000 1.930 268 A HA -0.214 4.256 4.320 0.250 0.000 0.217 268 A C 1.402 179.041 177.584 0.092 0.000 1.175 268 A CA 0.317 52.400 52.037 0.077 0.000 0.627 268 A CB -0.305 18.517 19.000 -0.296 0.000 0.815 268 A HN -0.044 nan 8.150 nan 0.000 0.443 269 F N 1.087 120.946 119.950 -0.151 0.000 2.102 269 F HA -0.286 4.093 4.527 -0.245 0.000 0.298 269 F C 1.030 176.689 175.800 -0.236 0.000 1.105 269 F CA -0.636 57.187 58.000 -0.294 0.000 1.239 269 F CB 0.007 38.684 39.000 -0.538 0.000 0.991 269 F HN -0.394 nan 8.300 nan 0.000 0.474 270 W N 0.134 121.432 121.300 -0.004 0.000 2.425 270 W HA -0.126 4.352 4.660 -0.304 0.000 0.277 270 W C 1.911 178.377 176.519 -0.088 0.000 1.231 270 W CA -0.354 56.931 57.345 -0.099 0.000 1.248 270 W CB -0.121 29.369 29.460 0.051 0.000 1.117 270 W HN -0.087 nan 8.180 nan 0.000 0.568 271 L N 0.012 121.354 121.223 0.199 0.000 2.044 271 L HA -0.126 4.303 4.340 0.149 0.000 0.205 271 L C 1.925 178.835 176.870 0.067 0.000 1.075 271 L CA 1.852 56.797 54.840 0.175 0.000 0.747 271 L CB -0.949 41.305 42.059 0.325 0.000 0.903 271 L HN -0.133 nan 8.230 nan 0.000 0.435 272 V N 0.281 120.182 119.914 -0.022 0.000 2.295 272 V HA -0.387 3.675 4.120 -0.097 0.000 0.246 272 V C 2.131 178.125 176.094 -0.167 0.000 1.049 272 V CA 1.555 63.755 62.300 -0.166 0.000 1.024 272 V CB -0.600 31.002 31.823 -0.368 0.000 0.648 272 V HN 0.315 nan 8.190 nan 0.000 0.447 273 D N 0.334 120.570 120.400 -0.275 0.000 2.104 273 D HA -0.295 4.217 4.640 -0.212 0.000 0.194 273 D C 1.963 178.245 176.300 -0.029 0.000 0.994 273 D CA 1.202 55.075 54.000 -0.211 0.000 0.830 273 D CB 0.459 41.061 40.800 -0.330 0.000 0.959 273 D HN 0.080 nan 8.370 nan 0.000 0.452 274 L N -0.085 121.148 121.223 0.016 0.000 2.027 274 L HA -0.060 4.314 4.340 0.056 0.000 0.206 274 L C 1.953 178.850 176.870 0.046 0.000 1.074 274 L CA 1.199 56.065 54.840 0.044 0.000 0.745 274 L CB -0.514 41.571 42.059 0.044 0.000 0.898 274 L HN 0.260 nan 8.230 nan 0.000 0.433 275 L N -0.525 120.727 121.223 0.049 0.000 2.042 275 L HA -0.191 4.206 4.340 0.095 0.000 0.210 275 L C 2.636 179.591 176.870 0.141 0.000 1.076 275 L CA 1.232 56.135 54.840 0.105 0.000 0.749 275 L CB -0.758 41.391 42.059 0.149 0.000 0.893 275 L HN 0.339 nan 8.230 nan 0.000 0.432 276 E N 0.037 120.294 120.200 0.096 0.000 2.107 276 E HA -0.143 4.269 4.350 0.103 0.000 0.191 276 E C 2.447 179.083 176.600 0.059 0.000 0.982 276 E CA 0.427 56.875 56.400 0.080 0.000 0.809 276 E CB 0.011 29.741 29.700 0.049 0.000 0.756 276 E HN 0.500 nan 8.360 nan 0.000 0.459 277 S N 1.384 117.115 115.700 0.052 0.000 2.406 277 S HA 0.044 4.541 4.470 0.044 0.000 0.228 277 S C 2.011 176.645 174.600 0.056 0.000 1.020 277 S CA 0.227 58.458 58.200 0.051 0.000 0.965 277 S CB -0.035 63.199 63.200 0.056 0.000 0.798 277 S HN -0.008 nan 8.310 nan 0.000 0.488 278 A N 1.418 124.279 122.820 0.069 0.000 2.208 278 A HA 0.108 4.466 4.320 0.064 0.000 0.209 278 A C 1.181 178.814 177.584 0.081 0.000 1.161 278 A CA -0.208 51.875 52.037 0.075 0.000 0.782 278 A CB -0.001 19.050 19.000 0.084 0.000 0.816 278 A HN 0.175 nan 8.150 nan 0.000 0.477 279 G N -0.283 108.565 108.800 0.078 0.000 2.246 279 G HA2 -0.163 3.821 3.960 0.039 0.000 0.273 279 G HA3 -0.163 3.816 3.960 0.032 0.000 0.273 279 G C -0.315 174.624 174.900 0.066 0.000 1.055 279 G CA -0.395 44.737 45.100 0.053 0.000 0.851 279 G HN 0.073 nan 8.290 nan 0.000 0.500 280 Y N 2.373 122.671 120.300 -0.002 0.000 2.632 280 Y HA -0.149 4.398 4.550 -0.005 0.000 0.329 280 Y C 0.264 176.138 175.900 -0.044 0.000 1.174 280 Y CA -0.967 57.126 58.100 -0.013 0.000 1.469 280 Y CB 0.939 39.395 38.460 -0.007 0.000 1.242 280 Y HN -0.430 nan 8.280 nan 0.000 0.540 281 S N 5.839 121.157 115.700 -0.635 0.000 2.559 281 S HA 0.209 4.420 4.470 -0.432 0.000 0.226 281 S C 0.938 175.103 174.600 -0.725 0.000 1.000 281 S CA -0.823 57.047 58.200 -0.549 0.000 0.948 281 S CB 0.217 63.245 63.200 -0.287 0.000 0.870 281 S HN 0.451 nan 8.310 nan 0.000 0.497 282 G N 2.330 110.362 108.800 -1.280 0.000 2.588 282 G HA2 0.341 4.052 3.960 -0.415 0.000 0.278 282 G HA3 0.341 3.968 3.960 -0.555 0.000 0.278 282 G C -2.691 171.879 174.900 -0.550 0.000 1.307 282 G CA -1.289 43.364 45.100 -0.746 0.000 1.016 282 G HN -0.233 nan 8.290 nan 0.000 0.503 283 P HA 0.042 4.393 4.420 -0.284 -0.102 0.272 283 P C -0.657 176.501 177.300 -0.237 0.000 1.223 283 P CA -0.502 62.450 63.100 -0.245 0.000 0.784 283 P CB 0.825 32.446 31.700 -0.131 0.000 0.923 284 R N 1.975 122.285 120.500 -0.317 0.000 2.471 284 R HA 0.269 4.389 4.340 -0.368 0.000 0.292 284 R C -0.048 175.885 176.300 -0.612 0.000 1.192 284 R CA -0.130 55.694 56.100 -0.461 0.000 1.257 284 R CB -0.505 29.430 30.300 -0.608 0.000 1.130 284 R HN 0.162 nan 8.270 nan 0.000 0.558 285 H N 4.134 122.821 119.070 -0.639 0.000 2.527 285 H HA 0.306 4.592 4.556 -0.451 0.000 0.321 285 H C 0.289 175.204 175.328 -0.688 0.000 1.087 285 H CA -0.606 55.135 56.048 -0.512 0.000 1.337 285 H CB 0.993 30.669 29.762 -0.144 0.000 1.440 285 H HN 0.153 nan 8.280 nan 0.000 0.490 286 F N 4.949 124.420 119.950 -0.800 0.000 2.411 286 F HA 0.225 4.515 4.527 -0.395 0.000 0.352 286 F C 0.963 176.469 175.800 -0.491 0.000 1.123 286 F CA -1.443 56.199 58.000 -0.597 0.000 1.044 286 F CB 0.773 39.335 39.000 -0.729 0.000 1.135 286 F HN 0.195 nan 8.300 nan 0.000 0.461 287 D N 5.136 125.516 120.400 -0.035 0.000 2.458 287 D HA 0.133 4.760 4.640 -0.023 0.000 0.258 287 D C -0.682 175.733 176.300 0.192 0.000 1.134 287 D CA -0.491 53.555 54.000 0.077 0.000 0.915 287 D CB -0.077 40.832 40.800 0.183 0.000 1.028 287 D HN 0.072 nan 8.370 nan 0.000 0.508 288 F N 2.473 122.413 119.950 -0.017 0.000 2.650 288 F HA 0.380 4.880 4.527 -0.045 0.000 0.320 288 F C -1.855 173.919 175.800 -0.043 0.000 1.091 288 F CA -1.550 56.439 58.000 -0.019 0.000 0.962 288 F CB 1.385 40.398 39.000 0.021 0.000 1.363 288 F HN -0.673 nan 8.300 nan 0.000 0.482 289 K N 2.124 122.226 120.400 -0.496 0.000 2.535 289 K HA 0.395 4.338 4.320 -0.629 0.000 0.253 289 K C -2.584 173.850 176.600 -0.277 0.000 0.953 289 K CA -2.449 53.500 56.287 -0.562 0.000 0.863 289 K CB 1.146 33.197 32.500 -0.748 0.000 1.111 289 K HN -0.001 nan 8.250 nan 0.000 0.431 290 P HA 0.099 4.646 4.420 0.212 0.000 0.267 290 P C -2.423 174.996 177.300 0.198 0.000 1.209 290 P CA -1.397 61.739 63.100 0.060 0.000 0.763 290 P CB -0.186 31.507 31.700 -0.012 0.000 0.816 291 P HA -0.084 4.533 4.420 0.330 0.000 0.267 291 P C 0.593 178.005 177.300 0.186 0.000 1.201 291 P CA 0.266 63.505 63.100 0.232 0.000 0.775 291 P CB 0.724 32.505 31.700 0.136 0.000 0.854 292 R N 2.631 123.249 120.500 0.197 0.000 2.328 292 R HA -0.092 4.158 4.340 -0.149 0.000 0.207 292 R C 1.236 177.496 176.300 -0.066 0.000 1.056 292 R CA 1.063 57.137 56.100 -0.043 0.000 1.016 292 R CB -0.380 29.834 30.300 -0.144 0.000 0.872 292 R HN 0.265 nan 8.270 nan 0.000 0.471 293 T N -0.646 113.901 114.554 -0.012 0.000 3.055 293 T HA 0.049 4.377 4.350 -0.037 0.000 0.265 293 T C 0.324 174.993 174.700 -0.052 0.000 1.111 293 T CA -0.263 61.821 62.100 -0.027 0.000 1.118 293 T CB 0.346 69.216 68.868 0.002 0.000 0.909 293 T HN -0.005 nan 8.240 nan 0.000 0.501 294 E N 3.055 123.215 120.200 -0.066 0.000 2.319 294 E HA 0.106 4.419 4.350 -0.062 0.000 0.268 294 E C 0.062 176.556 176.600 -0.176 0.000 1.050 294 E CA -0.632 55.714 56.400 -0.090 0.000 0.878 294 E CB 0.895 30.554 29.700 -0.068 0.000 1.066 294 E HN 0.078 nan 8.360 nan 0.000 0.406 295 D N 0.397 120.704 120.400 -0.156 0.000 2.529 295 D HA 0.043 4.473 4.640 -0.351 0.000 0.273 295 D C 0.848 177.000 176.300 -0.247 0.000 1.197 295 D CA -0.914 52.952 54.000 -0.225 0.000 1.070 295 D CB 0.427 41.170 40.800 -0.094 0.000 1.134 295 D HN -0.077 nan 8.370 nan 0.000 0.590 296 F N -0.601 119.310 119.950 -0.064 0.000 2.192 296 F HA -0.214 4.154 4.527 -0.264 0.000 0.301 296 F C 1.327 177.082 175.800 -0.076 0.000 1.079 296 F CA 0.150 58.081 58.000 -0.115 0.000 1.303 296 F CB -0.204 38.808 39.000 0.019 0.000 1.024 296 F HN -0.143 nan 8.300 nan 0.000 0.494 297 D N -0.430 120.093 120.400 0.205 0.000 2.144 297 D HA -0.119 4.735 4.640 0.357 0.000 0.199 297 D C 2.515 178.885 176.300 0.117 0.000 0.984 297 D CA 1.463 55.590 54.000 0.211 0.000 0.834 297 D CB -0.710 40.183 40.800 0.156 0.000 0.955 297 D HN 0.373 nan 8.370 nan 0.000 0.465 298 G N 0.308 109.125 108.800 0.029 0.000 2.448 298 G HA2 -0.124 3.858 3.960 0.037 0.000 0.218 298 G HA3 -0.124 3.827 3.960 -0.014 0.000 0.218 298 G C 1.593 176.480 174.900 -0.023 0.000 1.135 298 G CA -0.225 44.879 45.100 0.007 0.000 0.784 298 G HN -0.178 nan 8.290 nan 0.000 0.543 299 V N 0.233 120.063 119.914 -0.141 0.000 2.261 299 V HA -0.146 3.897 4.120 -0.129 0.000 0.246 299 V C 1.681 177.642 176.094 -0.222 0.000 1.047 299 V CA -0.001 62.136 62.300 -0.272 0.000 1.015 299 V CB -0.242 31.248 31.823 -0.554 0.000 0.642 299 V HN -0.174 nan 8.190 nan 0.000 0.446 300 W N -0.056 121.310 121.300 0.110 0.000 2.425 300 W HA -0.065 4.605 4.660 0.017 0.000 0.277 300 W C 2.373 178.898 176.519 0.011 0.000 1.231 300 W CA -0.542 56.828 57.345 0.041 0.000 1.248 300 W CB -0.290 29.187 29.460 0.028 0.000 1.117 300 W HN -0.176 nan 8.180 nan 0.000 0.568 301 A N 0.072 123.005 122.820 0.188 0.000 1.930 301 A HA -0.192 4.189 4.320 0.102 0.000 0.217 301 A C 1.695 179.306 177.584 0.045 0.000 1.175 301 A CA 0.888 52.985 52.037 0.101 0.000 0.627 301 A CB -0.572 18.473 19.000 0.075 0.000 0.815 301 A HN -0.173 nan 8.150 nan 0.000 0.443 302 S N -0.464 115.272 115.700 0.060 0.000 2.356 302 S HA -0.143 4.319 4.470 -0.012 0.000 0.223 302 S C 2.523 177.038 174.600 -0.141 0.000 1.032 302 S CA 0.013 58.236 58.200 0.038 0.000 1.005 302 S CB -0.049 63.296 63.200 0.242 0.000 0.867 302 S HN 0.247 nan 8.310 nan 0.000 0.449 303 A N 1.017 123.820 122.820 -0.029 0.000 1.902 303 A HA -0.158 3.894 4.320 -0.448 0.000 0.217 303 A C 2.353 179.836 177.584 -0.168 0.000 1.181 303 A CA 0.507 52.440 52.037 -0.173 0.000 0.623 303 A CB -0.652 18.281 19.000 -0.112 0.000 0.818 303 A HN 0.432 nan 8.150 nan 0.000 0.443 304 A N 0.904 123.683 122.820 -0.068 0.000 1.933 304 A HA -0.301 3.989 4.320 -0.050 0.000 0.218 304 A C 2.127 179.631 177.584 -0.133 0.000 1.175 304 A CA 0.131 52.132 52.037 -0.061 0.000 0.628 304 A CB -0.450 18.554 19.000 0.007 0.000 0.814 304 A HN 0.393 nan 8.150 nan 0.000 0.444 305 G N -0.485 108.224 108.800 -0.151 0.000 2.442 305 G HA2 -0.239 3.650 3.960 -0.118 0.000 0.219 305 G HA3 -0.239 3.626 3.960 -0.159 0.000 0.219 305 G C 1.142 175.879 174.900 -0.273 0.000 1.141 305 G CA -0.402 44.595 45.100 -0.172 0.000 0.763 305 G HN 0.102 nan 8.290 nan 0.000 0.554 306 C N 0.515 119.526 119.300 -0.482 0.000 2.413 306 C HA -0.032 4.158 4.460 -0.451 0.000 0.277 306 C C 2.931 177.517 174.990 -0.674 0.000 1.228 306 C CA -0.643 57.918 59.018 -0.761 0.000 1.731 306 C CB -1.070 25.654 27.740 -1.694 0.000 2.042 306 C HN 0.229 nan 8.230 nan 0.000 0.468 307 M N -0.418 118.749 119.600 -0.721 0.000 2.132 307 M HA -0.040 3.755 4.480 -1.141 0.000 0.263 307 M C 2.083 178.243 176.300 -0.234 0.000 1.065 307 M CA 0.819 55.673 55.300 -0.742 0.000 1.122 307 M CB -0.426 31.765 32.600 -0.682 0.000 1.365 307 M HN -0.114 nan 8.290 nan 0.000 0.411 308 R N 1.081 121.507 120.500 -0.124 0.000 2.083 308 R HA -0.195 4.187 4.340 0.070 0.000 0.237 308 R C 1.735 178.016 176.300 -0.031 0.000 1.137 308 R CA 1.158 57.247 56.100 -0.019 0.000 0.951 308 R CB -0.077 30.201 30.300 -0.037 0.000 0.851 308 R HN 0.178 nan 8.270 nan 0.000 0.434 309 N N -0.628 118.049 118.700 -0.039 0.000 2.166 309 N HA -0.228 4.441 4.740 -0.118 0.000 0.186 309 N C 1.639 177.238 175.510 0.148 0.000 1.019 309 N CA 0.806 53.840 53.050 -0.026 0.000 0.856 309 N CB -0.162 38.266 38.487 -0.099 0.000 0.993 309 N HN 0.383 nan 8.380 nan 0.000 0.426 310 Y N 1.110 121.568 120.300 0.262 0.000 2.145 310 Y HA -0.233 4.679 4.550 0.603 0.000 0.286 310 Y C 1.625 177.697 175.900 0.285 0.000 1.145 310 Y CA 0.589 58.940 58.100 0.418 0.000 1.148 310 Y CB 0.227 38.971 38.460 0.473 0.000 0.981 310 Y HN -0.166 nan 8.280 nan 0.000 0.507 311 L N -0.654 120.854 121.223 0.475 0.000 2.083 311 L HA -0.353 4.275 4.340 0.481 0.000 0.209 311 L C 2.389 179.359 176.870 0.166 0.000 1.083 311 L CA 0.920 55.998 54.840 0.397 0.000 0.752 311 L CB -0.415 41.916 42.059 0.453 0.000 0.899 311 L HN 0.146 nan 8.230 nan 0.000 0.433 312 I N -0.698 119.804 120.570 -0.113 0.000 2.179 312 I HA -0.238 3.670 4.170 -0.437 0.000 0.242 312 I C 2.196 178.267 176.117 -0.076 0.000 1.088 312 I CA 0.968 62.071 61.300 -0.328 0.000 1.357 312 I CB -0.231 37.455 38.000 -0.523 0.000 1.051 312 I HN -0.391 nan 8.210 nan 0.000 0.409 313 L N 0.595 121.782 121.223 -0.061 0.000 2.083 313 L HA -0.111 4.258 4.340 0.049 0.000 0.209 313 L C 1.721 178.546 176.870 -0.076 0.000 1.083 313 L CA 0.336 55.154 54.840 -0.036 0.000 0.752 313 L CB -0.324 41.690 42.059 -0.075 0.000 0.899 313 L HN -0.127 nan 8.230 nan 0.000 0.433 314 K N 0.686 121.025 120.400 -0.102 0.000 2.057 314 K HA -0.185 4.045 4.320 -0.150 0.000 0.207 314 K C 1.903 178.526 176.600 0.039 0.000 1.049 314 K CA 0.748 56.997 56.287 -0.064 0.000 0.931 314 K CB 0.104 32.628 32.500 0.039 0.000 0.714 314 K HN 0.106 nan 8.250 nan 0.000 0.440 315 E N 0.283 120.550 120.200 0.112 0.000 2.047 315 E HA -0.103 4.330 4.350 0.139 0.000 0.191 315 E C 1.721 178.409 176.600 0.147 0.000 0.987 315 E CA 0.548 57.042 56.400 0.157 0.000 0.799 315 E CB 0.026 29.884 29.700 0.264 0.000 0.752 315 E HN 0.269 nan 8.360 nan 0.000 0.449 316 R N 0.097 120.690 120.500 0.155 0.000 2.081 316 R HA -0.100 4.382 4.340 0.237 0.000 0.235 316 R C 1.724 178.194 176.300 0.283 0.000 1.131 316 R CA -0.033 56.206 56.100 0.233 0.000 0.960 316 R CB -0.764 29.674 30.300 0.230 0.000 0.856 316 R HN 0.010 nan 8.270 nan 0.000 0.436 317 A N 1.218 124.110 122.820 0.120 0.000 1.930 317 A HA 0.005 4.311 4.320 -0.022 0.000 0.217 317 A C 1.809 179.432 177.584 0.064 0.000 1.175 317 A CA 0.129 52.117 52.037 -0.081 0.000 0.627 317 A CB -0.043 18.677 19.000 -0.467 0.000 0.815 317 A HN 0.133 nan 8.150 nan 0.000 0.443 318 A N 1.013 123.861 122.820 0.047 0.000 1.898 318 A HA -0.339 4.002 4.320 0.036 0.000 0.216 318 A C 2.138 179.747 177.584 0.042 0.000 1.181 318 A CA 0.029 52.094 52.037 0.047 0.000 0.620 318 A CB -0.311 18.719 19.000 0.050 0.000 0.819 318 A HN 0.416 nan 8.150 nan 0.000 0.442 319 A N -1.083 121.779 122.820 0.070 0.000 1.930 319 A HA -0.004 4.342 4.320 0.043 0.000 0.217 319 A C 2.011 179.463 177.584 -0.220 0.000 1.175 319 A CA 1.530 53.591 52.037 0.040 0.000 0.627 319 A CB -0.698 18.418 19.000 0.194 0.000 0.815 319 A HN 0.703 nan 8.150 nan 0.000 0.443 320 F N 1.175 120.854 119.950 -0.452 0.000 2.069 320 F HA -0.258 3.309 4.527 -1.599 0.000 0.298 320 F C 1.906 177.551 175.800 -0.259 0.000 1.113 320 F CA 0.613 58.225 58.000 -0.648 0.000 1.214 320 F CB -0.241 38.669 39.000 -0.151 0.000 0.978 320 F HN -0.008 nan 8.300 nan 0.000 0.474 321 R N 0.443 120.825 120.500 -0.196 0.000 2.148 321 R HA -0.119 3.979 4.340 -0.403 0.000 0.227 321 R C 1.557 177.753 176.300 -0.174 0.000 1.103 321 R CA 0.023 55.993 56.100 -0.217 0.000 0.983 321 R CB -0.864 29.427 30.300 -0.015 0.000 0.874 321 R HN 0.087 nan 8.270 nan 0.000 0.451 322 A N 1.215 123.962 122.820 -0.122 0.000 2.123 322 A HA 0.078 4.366 4.320 -0.054 0.000 0.214 322 A C 0.614 178.156 177.584 -0.069 0.000 1.152 322 A CA -0.398 51.598 52.037 -0.068 0.000 0.728 322 A CB 0.011 18.999 19.000 -0.021 0.000 0.814 322 A HN -0.037 nan 8.150 nan 0.000 0.464 323 D N 1.243 121.571 120.400 -0.119 0.000 2.401 323 D HA 0.051 4.704 4.640 0.022 0.000 0.254 323 D C -1.241 175.028 176.300 -0.052 0.000 1.192 323 D CA -2.326 51.649 54.000 -0.041 0.000 0.885 323 D CB 1.137 41.945 40.800 0.013 0.000 1.147 323 D HN -0.217 nan 8.370 nan 0.000 0.478 324 P HA -0.059 4.346 4.420 -0.025 0.000 0.218 324 P C 0.964 178.259 177.300 -0.008 0.000 1.149 324 P CA 0.578 63.671 63.100 -0.012 0.000 0.817 324 P CB 0.407 32.109 31.700 0.004 0.000 0.785 325 E N -1.269 118.939 120.200 0.014 0.000 2.153 325 E HA -0.203 4.161 4.350 0.023 0.000 0.194 325 E C 2.046 178.653 176.600 0.011 0.000 0.988 325 E CA 0.654 57.070 56.400 0.027 0.000 0.811 325 E CB -0.101 29.633 29.700 0.057 0.000 0.746 325 E HN 0.309 nan 8.360 nan 0.000 0.466 326 V N 0.728 120.619 119.914 -0.037 0.000 2.453 326 V HA -0.281 3.811 4.120 -0.047 0.000 0.247 326 V C 2.072 178.090 176.094 -0.126 0.000 1.048 326 V CA 1.234 63.453 62.300 -0.136 0.000 1.049 326 V CB -0.063 31.488 31.823 -0.453 0.000 0.672 326 V HN 0.094 nan 8.190 nan 0.000 0.457 327 Q N 0.222 119.959 119.800 -0.105 0.000 2.167 327 Q HA -0.204 4.089 4.340 -0.078 0.000 0.202 327 Q C 2.051 178.038 176.000 -0.022 0.000 0.970 327 Q CA 1.195 56.959 55.803 -0.066 0.000 0.855 327 Q CB -0.011 28.695 28.738 -0.053 0.000 0.911 327 Q HN 0.458 nan 8.270 nan 0.000 0.438 328 E N 0.166 120.360 120.200 -0.010 0.000 2.072 328 E HA -0.148 4.207 4.350 0.008 0.000 0.191 328 E C 1.906 178.520 176.600 0.023 0.000 0.985 328 E CA 0.807 57.212 56.400 0.009 0.000 0.801 328 E CB 0.015 29.723 29.700 0.013 0.000 0.750 328 E HN 0.339 nan 8.360 nan 0.000 0.452 329 A N -0.044 122.795 122.820 0.032 0.000 1.930 329 A HA -0.218 4.137 4.320 0.060 0.000 0.217 329 A C 1.683 179.315 177.584 0.079 0.000 1.175 329 A CA 0.904 52.979 52.037 0.063 0.000 0.627 329 A CB -0.324 18.732 19.000 0.092 0.000 0.815 329 A HN 0.069 nan 8.150 nan 0.000 0.443 330 L N -0.213 121.047 121.223 0.061 0.000 2.083 330 L HA -0.357 4.059 4.340 0.125 0.000 0.209 330 L C 2.585 179.496 176.870 0.069 0.000 1.083 330 L CA 0.564 55.451 54.840 0.079 0.000 0.752 330 L CB -0.240 41.846 42.059 0.045 0.000 0.899 330 L HN 0.147 nan 8.230 nan 0.000 0.433 331 R N 0.129 120.655 120.500 0.043 0.000 2.090 331 R HA -0.108 4.256 4.340 0.039 0.000 0.228 331 R C 2.961 179.283 176.300 0.036 0.000 1.110 331 R CA 0.257 56.379 56.100 0.036 0.000 0.973 331 R CB -0.062 30.252 30.300 0.023 0.000 0.869 331 R HN 0.193 nan 8.270 nan 0.000 0.440 332 A N 0.508 123.350 122.820 0.036 0.000 2.019 332 A HA -0.047 4.281 4.320 0.012 0.000 0.219 332 A C 1.840 179.432 177.584 0.013 0.000 1.164 332 A CA 0.994 53.044 52.037 0.022 0.000 0.644 332 A CB -0.208 18.806 19.000 0.022 0.000 0.805 332 A HN 0.176 nan 8.150 nan 0.000 0.449 333 S N -0.354 115.379 115.700 0.054 0.000 2.575 333 S HA 0.102 4.535 4.470 -0.063 0.000 0.215 333 S C 0.367 175.029 174.600 0.103 0.000 0.966 333 S CA -0.408 57.833 58.200 0.068 0.000 0.911 333 S CB 0.012 63.366 63.200 0.257 0.000 0.780 333 S HN -0.100 nan 8.310 nan 0.000 0.514 334 R N 0.059 120.601 120.500 0.071 0.000 3.531 334 R HA -0.164 4.206 4.340 0.050 0.000 0.280 334 R C 1.178 177.529 176.300 0.085 0.000 1.130 334 R CA -0.050 56.089 56.100 0.066 0.000 0.757 334 R CB -2.093 28.236 30.300 0.049 0.000 1.218 334 R HN 0.153 nan 8.270 nan 0.000 0.454 335 L N 1.366 122.645 121.223 0.094 0.000 2.201 335 L HA -0.158 4.229 4.340 0.079 0.000 0.212 335 L C 1.472 178.372 176.870 0.050 0.000 1.105 335 L CA 1.104 55.991 54.840 0.077 0.000 0.775 335 L CB -1.136 40.970 42.059 0.078 0.000 0.913 335 L HN 0.183 nan 8.230 nan 0.000 0.440 336 D N -0.409 120.018 120.400 0.045 0.000 2.144 336 D HA -0.241 4.418 4.640 0.031 0.000 0.199 336 D C 1.625 177.944 176.300 0.030 0.000 0.984 336 D CA 1.049 55.069 54.000 0.033 0.000 0.834 336 D CB -0.269 40.548 40.800 0.028 0.000 0.955 336 D HN 0.395 nan 8.370 nan 0.000 0.465 337 E N -0.473 119.747 120.200 0.034 0.000 2.152 337 E HA -0.084 4.281 4.350 0.025 0.000 0.192 337 E C 1.764 178.380 176.600 0.026 0.000 0.983 337 E CA -0.293 56.125 56.400 0.029 0.000 0.818 337 E CB 0.184 29.903 29.700 0.032 0.000 0.758 337 E HN -0.110 nan 8.360 nan 0.000 0.467 338 L N 1.703 122.944 121.223 0.030 0.000 2.083 338 L HA -0.131 4.219 4.340 0.016 0.000 0.209 338 L C 1.277 178.155 176.870 0.013 0.000 1.083 338 L CA 0.236 55.087 54.840 0.019 0.000 0.752 338 L CB 0.060 42.130 42.059 0.018 0.000 0.899 338 L HN -0.201 nan 8.230 nan 0.000 0.433 339 A N 0.212 123.044 122.820 0.019 0.000 2.206 339 A HA 0.071 4.404 4.320 0.022 0.000 0.211 339 A C 1.077 178.675 177.584 0.023 0.000 1.158 339 A CA -0.115 51.935 52.037 0.022 0.000 0.761 339 A CB -0.634 18.381 19.000 0.026 0.000 0.801 339 A HN 0.087 nan 8.150 nan 0.000 0.473 340 R N 0.815 121.327 120.500 0.020 0.000 2.404 340 R HA 0.194 4.546 4.340 0.020 0.000 0.291 340 R C -2.758 173.551 176.300 0.016 0.000 1.025 340 R CA -2.149 53.962 56.100 0.018 0.000 0.991 340 R CB -0.004 30.306 30.300 0.017 0.000 1.053 340 R HN -0.241 nan 8.270 nan 0.000 0.479 341 P HA 0.081 4.512 4.420 0.017 0.000 0.266 341 P C 0.327 177.631 177.300 0.006 0.000 1.195 341 P CA 0.094 63.202 63.100 0.014 0.000 0.768 341 P CB 0.742 32.450 31.700 0.014 0.000 0.838 342 T N 2.861 117.416 114.554 0.002 0.000 2.857 342 T HA -0.079 4.265 4.350 -0.010 0.000 0.266 342 T C 0.207 174.900 174.700 -0.010 0.000 1.048 342 T CA 0.644 62.739 62.100 -0.008 0.000 1.139 342 T CB 0.309 69.168 68.868 -0.014 0.000 0.874 342 T HN -0.023 nan 8.240 nan 0.000 0.455 343 A N 1.774 124.591 122.820 -0.006 0.000 3.422 343 A HA 0.390 4.705 4.320 -0.007 0.000 0.271 343 A C -0.239 177.344 177.584 -0.001 0.000 1.104 343 A CA -0.160 51.873 52.037 -0.007 0.000 0.899 343 A CB 0.236 19.228 19.000 -0.013 0.000 1.309 343 A HN -0.306 nan 8.150 nan 0.000 0.580 344 A N 0.547 123.369 122.820 0.002 0.000 2.172 344 A HA -0.086 4.237 4.320 0.005 0.000 0.216 344 A C 0.619 178.204 177.584 0.002 0.000 1.154 344 A CA 1.008 53.047 52.037 0.004 0.000 0.701 344 A CB -0.426 18.578 19.000 0.006 0.000 0.789 344 A HN 0.412 nan 8.150 nan 0.000 0.465 345 D N -0.969 119.431 120.400 0.001 0.000 2.312 345 D HA 0.287 4.928 4.640 0.002 0.000 0.211 345 D C 1.053 177.352 176.300 -0.002 0.000 0.964 345 D CA 0.959 54.959 54.000 0.000 0.000 0.877 345 D CB -0.682 40.119 40.800 0.001 0.000 0.924 345 D HN 0.969 nan 8.370 nan 0.000 0.515 346 G N -0.262 108.536 108.800 -0.003 0.000 2.662 346 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.686 346 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.686 346 G C -0.145 174.749 174.900 -0.010 0.000 1.271 346 G CA -0.991 44.106 45.100 -0.005 0.000 0.816 346 G HN -0.386 nan 8.290 nan 0.000 0.608 347 L N 0.252 121.468 121.223 -0.012 0.000 1.990 347 L HA -0.086 4.242 4.340 -0.021 0.000 0.213 347 L C 1.791 178.650 176.870 -0.018 0.000 1.072 347 L CA 1.384 56.214 54.840 -0.017 0.000 0.755 347 L CB -0.008 42.040 42.059 -0.017 0.000 0.889 347 L HN 0.166 nan 8.230 nan 0.000 0.432 348 Q N -0.105 119.687 119.800 -0.014 0.000 2.045 348 Q HA -0.276 4.055 4.340 -0.016 0.000 0.206 348 Q C 2.020 178.014 176.000 -0.010 0.000 0.991 348 Q CA 1.100 56.896 55.803 -0.012 0.000 0.851 348 Q CB -0.299 28.433 28.738 -0.009 0.000 0.911 348 Q HN 0.360 nan 8.270 nan 0.000 0.418 349 A N -0.713 122.102 122.820 -0.007 0.000 1.972 349 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 349 A C 1.715 179.296 177.584 -0.005 0.000 1.169 349 A CA 0.527 52.562 52.037 -0.003 0.000 0.635 349 A CB -0.437 18.563 19.000 -0.001 0.000 0.810 349 A HN 0.383 nan 8.150 nan 0.000 0.446 350 L N -0.265 120.951 121.223 -0.012 0.000 2.056 350 L HA -0.171 4.162 4.340 -0.012 0.000 0.207 350 L C 1.665 178.523 176.870 -0.021 0.000 1.078 350 L CA 1.145 55.974 54.840 -0.017 0.000 0.749 350 L CB -0.473 41.571 42.059 -0.026 0.000 0.901 350 L HN 0.185 nan 8.230 nan 0.000 0.433 351 L N -1.285 119.922 121.223 -0.027 0.000 2.131 351 L HA -0.187 4.119 4.340 -0.056 0.000 0.210 351 L C 0.715 177.576 176.870 -0.016 0.000 1.092 351 L CA 0.532 55.350 54.840 -0.036 0.000 0.759 351 L CB -0.536 41.500 42.059 -0.038 0.000 0.903 351 L HN -0.333 nan 8.230 nan 0.000 0.435 352 D N -0.815 119.583 120.400 -0.004 0.000 2.349 352 D HA 0.085 4.731 4.640 0.010 0.000 0.215 352 D C 0.521 176.834 176.300 0.021 0.000 1.016 352 D CA -0.066 53.940 54.000 0.009 0.000 0.870 352 D CB 0.199 41.004 40.800 0.007 0.000 0.917 352 D HN -0.057 nan 8.370 nan 0.000 0.524 353 D N 1.500 121.913 120.400 0.022 0.000 2.402 353 D HA 0.094 4.754 4.640 0.033 0.000 0.235 353 D C 0.962 177.299 176.300 0.062 0.000 1.226 353 D CA -0.342 53.678 54.000 0.034 0.000 0.918 353 D CB 0.500 41.313 40.800 0.023 0.000 1.043 353 D HN -0.450 nan 8.370 nan 0.000 0.506 354 R N 2.354 122.896 120.500 0.070 0.000 2.152 354 R HA -0.086 4.330 4.340 0.126 0.000 0.232 354 R C 2.021 178.390 176.300 0.116 0.000 1.117 354 R CA 0.211 56.370 56.100 0.098 0.000 0.981 354 R CB 0.040 30.385 30.300 0.076 0.000 0.870 354 R HN 0.233 nan 8.270 nan 0.000 0.451 355 S N 0.184 115.942 115.700 0.098 0.000 2.515 355 S HA -0.086 4.467 4.470 0.138 0.000 0.231 355 S C 1.925 176.611 174.600 0.143 0.000 0.987 355 S CA 0.333 58.608 58.200 0.124 0.000 0.936 355 S CB 0.178 63.436 63.200 0.096 0.000 0.766 355 S HN 0.207 nan 8.310 nan 0.000 0.528 356 A N -0.389 122.487 122.820 0.092 0.000 2.218 356 A HA 0.360 4.616 4.320 -0.107 0.000 0.209 356 A C 1.206 178.864 177.584 0.123 0.000 1.168 356 A CA 0.056 52.101 52.037 0.014 0.000 0.804 356 A CB -0.186 18.812 19.000 -0.003 0.000 0.834 356 A HN 0.326 nan 8.150 nan 0.000 0.482 357 F N -1.718 118.251 119.950 0.032 0.000 1.788 357 F HA 0.184 4.756 4.527 0.075 0.000 0.235 357 F C 1.454 177.320 175.800 0.111 0.000 1.248 357 F CA 0.563 58.602 58.000 0.065 0.000 1.301 357 F CB -0.330 38.680 39.000 0.017 0.000 1.951 357 F HN 0.049 nan 8.300 nan 0.000 0.199 358 E N 1.390 121.720 120.200 0.218 0.000 2.065 358 E HA -0.174 4.194 4.350 0.030 0.000 0.201 358 E C 0.744 177.352 176.600 0.013 0.000 1.016 358 E CA 1.532 57.985 56.400 0.089 0.000 0.818 358 E CB 0.016 29.801 29.700 0.141 0.000 0.749 358 E HN 0.162 nan 8.360 nan 0.000 0.453 359 E N -0.529 119.710 120.200 0.066 0.000 2.499 359 E HA 0.159 4.514 4.350 0.008 0.000 0.199 359 E C -0.020 176.631 176.600 0.085 0.000 1.016 359 E CA -0.527 55.902 56.400 0.049 0.000 0.933 359 E CB 0.263 29.994 29.700 0.052 0.000 1.050 359 E HN 0.001 nan 8.360 nan 0.000 0.462 360 F N 2.696 122.607 119.950 -0.065 0.000 2.467 360 F HA 0.041 4.552 4.527 -0.027 0.000 0.362 360 F C 0.570 176.325 175.800 -0.074 0.000 1.090 360 F CA -0.920 57.047 58.000 -0.055 0.000 1.202 360 F CB 0.666 39.638 39.000 -0.047 0.000 1.113 360 F HN -0.412 nan 8.300 nan 0.000 0.541 361 D N 6.955 126.933 120.400 -0.703 0.000 2.494 361 D HA 0.207 4.618 4.640 -0.382 0.000 0.217 361 D C 0.935 176.694 176.300 -0.902 0.000 1.153 361 D CA -0.190 53.454 54.000 -0.593 0.000 0.954 361 D CB 0.590 41.177 40.800 -0.354 0.000 1.034 361 D HN 0.172 nan 8.370 nan 0.000 0.518 362 V N 1.321 120.817 119.914 -0.698 0.000 2.392 362 V HA -0.215 3.537 4.120 -0.614 0.000 0.249 362 V C 1.121 177.060 176.094 -0.258 0.000 1.059 362 V CA 0.927 62.966 62.300 -0.434 0.000 1.051 362 V CB 0.158 31.918 31.823 -0.104 0.000 0.658 362 V HN 0.070 nan 8.190 nan 0.000 0.455 363 D N 1.820 122.092 120.400 -0.213 0.000 2.104 363 D HA -0.140 4.440 4.640 -0.099 0.000 0.194 363 D C 2.332 178.550 176.300 -0.136 0.000 0.994 363 D CA 1.978 55.896 54.000 -0.137 0.000 0.830 363 D CB -0.138 40.594 40.800 -0.113 0.000 0.959 363 D HN 0.491 nan 8.370 nan 0.000 0.452 364 A N 0.949 123.662 122.820 -0.178 0.000 1.877 364 A HA -0.043 4.216 4.320 -0.101 0.000 0.216 364 A C 2.315 179.827 177.584 -0.121 0.000 1.186 364 A CA 2.335 54.288 52.037 -0.140 0.000 0.620 364 A CB -0.807 18.103 19.000 -0.150 0.000 0.822 364 A HN 0.235 nan 8.150 nan 0.000 0.443 365 A N -0.028 122.689 122.820 -0.172 0.000 1.883 365 A HA 0.110 4.417 4.320 -0.022 0.000 0.217 365 A C 2.531 180.102 177.584 -0.021 0.000 1.186 365 A CA 2.296 54.297 52.037 -0.060 0.000 0.624 365 A CB -1.134 17.873 19.000 0.011 0.000 0.822 365 A HN 1.136 nan 8.150 nan 0.000 0.444 366 A N 0.361 123.157 122.820 -0.039 0.000 1.940 366 A HA -0.300 4.023 4.320 0.005 0.000 0.219 366 A C 1.700 179.267 177.584 -0.029 0.000 1.176 366 A CA 0.415 52.441 52.037 -0.019 0.000 0.631 366 A CB -0.288 18.696 19.000 -0.026 0.000 0.814 366 A HN 0.066 nan 8.150 nan 0.000 0.446 367 A N -0.128 122.666 122.820 -0.043 0.000 2.121 367 A HA -0.004 4.295 4.320 -0.035 0.000 0.218 367 A C 0.851 178.410 177.584 -0.042 0.000 1.154 367 A CA -0.021 51.992 52.037 -0.041 0.000 0.679 367 A CB -0.202 18.771 19.000 -0.045 0.000 0.795 367 A HN -0.019 nan 8.150 nan 0.000 0.458 368 R N 1.485 121.960 120.500 -0.042 0.000 2.404 368 R HA -0.021 4.290 4.340 -0.047 0.000 0.315 368 R C 0.320 176.576 176.300 -0.074 0.000 1.032 368 R CA -0.596 55.475 56.100 -0.049 0.000 0.992 368 R CB 0.597 30.874 30.300 -0.039 0.000 0.959 368 R HN -0.131 nan 8.270 nan 0.000 0.428 369 G N 2.358 111.109 108.800 -0.083 0.000 2.483 369 G HA2 0.085 3.975 3.960 -0.117 0.000 0.248 369 G HA3 0.085 3.986 3.960 -0.098 0.000 0.248 369 G C 0.762 175.540 174.900 -0.204 0.000 1.248 369 G CA -0.798 44.231 45.100 -0.120 0.000 0.838 369 G HN 0.058 nan 8.290 nan 0.000 0.566 370 M N 2.629 122.016 119.600 -0.355 0.000 2.506 370 M HA 0.037 4.202 4.480 -0.525 0.000 0.260 370 M C 1.851 177.781 176.300 -0.617 0.000 1.104 370 M CA -1.353 53.524 55.300 -0.704 0.000 1.112 370 M CB -1.105 30.581 32.600 -1.524 0.000 1.401 370 M HN 0.148 nan 8.290 nan 0.000 0.473 371 A N -0.051 122.584 122.820 -0.308 0.000 2.826 371 A HA -0.232 4.059 4.320 -0.048 0.000 0.274 371 A C 0.571 178.178 177.584 0.037 0.000 1.443 371 A CA 0.548 52.524 52.037 -0.101 0.000 0.833 371 A CB -1.741 17.229 19.000 -0.049 0.000 1.023 371 A HN 0.080 nan 8.150 nan 0.000 0.600 372 F N 0.515 120.491 119.950 0.044 0.000 2.259 372 F HA -0.061 4.505 4.527 0.064 0.000 0.298 372 F C 1.985 177.825 175.800 0.066 0.000 1.088 372 F CA -0.469 57.562 58.000 0.053 0.000 1.358 372 F CB -0.369 38.651 39.000 0.033 0.000 1.040 372 F HN 0.252 nan 8.300 nan 0.000 0.505 373 E N 0.179 120.517 120.200 0.230 0.000 2.106 373 E HA -0.184 4.263 4.350 0.163 0.000 0.192 373 E C 2.340 179.025 176.600 0.141 0.000 0.984 373 E CA 0.696 57.191 56.400 0.158 0.000 0.806 373 E CB -0.374 29.391 29.700 0.107 0.000 0.750 373 E HN 0.368 nan 8.360 nan 0.000 0.458 374 R N 0.695 121.273 120.500 0.130 0.000 2.075 374 R HA -0.121 4.281 4.340 0.102 0.000 0.232 374 R C 2.441 178.842 176.300 0.169 0.000 1.126 374 R CA 0.886 57.058 56.100 0.121 0.000 0.963 374 R CB -0.312 30.044 30.300 0.093 0.000 0.858 374 R HN 0.105 nan 8.270 nan 0.000 0.435 375 L N 1.159 122.510 121.223 0.213 0.000 2.017 375 L HA -0.150 4.358 4.340 0.279 0.000 0.208 375 L C 1.650 178.717 176.870 0.329 0.000 1.073 375 L CA 2.316 57.327 54.840 0.285 0.000 0.745 375 L CB -0.712 41.536 42.059 0.315 0.000 0.894 375 L HN 0.226 nan 8.230 nan 0.000 0.432 376 D N -1.544 119.016 120.400 0.266 0.000 2.178 376 D HA -0.239 4.600 4.640 0.332 0.000 0.201 376 D C 2.137 178.545 176.300 0.179 0.000 0.980 376 D CA 0.857 55.005 54.000 0.247 0.000 0.842 376 D CB 0.054 40.965 40.800 0.185 0.000 0.948 376 D HN 0.406 nan 8.370 nan 0.000 0.472 377 Q N -1.117 118.771 119.800 0.147 0.000 2.230 377 Q HA -0.059 4.317 4.340 0.059 0.000 0.202 377 Q C 1.588 177.653 176.000 0.108 0.000 0.963 377 Q CA 0.870 56.728 55.803 0.093 0.000 0.866 377 Q CB -0.055 28.727 28.738 0.073 0.000 0.931 377 Q HN 0.285 nan 8.270 nan 0.000 0.452 378 L N -1.493 119.847 121.223 0.194 0.000 2.093 378 L HA -0.088 4.362 4.340 0.184 0.000 0.208 378 L C 1.570 178.660 176.870 0.367 0.000 1.085 378 L CA 0.118 55.124 54.840 0.276 0.000 0.755 378 L CB -0.328 41.943 42.059 0.353 0.000 0.904 378 L HN -0.282 nan 8.230 nan 0.000 0.435 379 A N -0.242 122.757 122.820 0.298 0.000 1.930 379 A HA -0.171 4.068 4.320 -0.135 0.000 0.217 379 A C 2.071 179.453 177.584 -0.336 0.000 1.175 379 A CA 0.891 52.849 52.037 -0.131 0.000 0.627 379 A CB -0.371 18.445 19.000 -0.306 0.000 0.815 379 A HN 0.066 nan 8.150 nan 0.000 0.443 380 M N 1.004 120.493 119.600 -0.184 0.000 2.086 380 M HA -0.305 3.955 4.480 -0.367 0.000 0.261 380 M C 0.880 177.070 176.300 -0.184 0.000 1.067 380 M CA 0.789 55.954 55.300 -0.225 0.000 1.116 380 M CB -0.445 32.091 32.600 -0.106 0.000 1.348 380 M HN -0.092 nan 8.290 nan 0.000 0.407 381 D N -0.783 119.561 120.400 -0.094 0.000 2.123 381 D HA -0.205 4.371 4.640 -0.107 0.000 0.196 381 D C 2.078 178.284 176.300 -0.156 0.000 0.992 381 D CA 1.351 55.285 54.000 -0.111 0.000 0.833 381 D CB -0.553 40.189 40.800 -0.096 0.000 0.954 381 D HN 0.511 nan 8.370 nan 0.000 0.455 382 H N -0.104 118.930 119.070 -0.059 0.000 2.357 382 H HA -0.104 4.467 4.556 0.025 0.000 0.301 382 H C 2.513 177.755 175.328 -0.143 0.000 1.082 382 H CA 0.142 56.174 56.048 -0.025 0.000 1.342 382 H CB 0.303 30.145 29.762 0.133 0.000 1.389 382 H HN -0.039 nan 8.280 nan 0.000 0.511 383 L N 1.106 122.160 121.223 -0.282 0.000 2.012 383 L HA -0.156 3.989 4.340 -0.326 0.000 0.210 383 L C 1.595 178.340 176.870 -0.209 0.000 1.073 383 L CA 1.301 55.894 54.840 -0.411 0.000 0.748 383 L CB -0.230 41.358 42.059 -0.784 0.000 0.891 383 L HN -0.154 nan 8.230 nan 0.000 0.431 384 L N 0.086 121.200 121.223 -0.181 0.000 2.599 384 L HA 0.109 4.378 4.340 -0.119 0.000 0.230 384 L C 1.166 177.989 176.870 -0.079 0.000 1.141 384 L CA -0.354 54.413 54.840 -0.122 0.000 0.877 384 L CB -0.514 41.476 42.059 -0.114 0.000 1.009 384 L HN 0.053 nan 8.230 nan 0.000 0.447 385 G N 0.919 109.679 108.800 -0.067 0.000 2.273 385 G HA2 -0.279 3.668 3.960 -0.021 0.000 0.280 385 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.280 385 G C 0.454 175.320 174.900 -0.057 0.000 1.047 385 G CA 0.311 45.389 45.100 -0.037 0.000 0.869 385 G HN 0.508 nan 8.290 nan 0.000 0.502 386 A N 0.836 123.602 122.820 -0.090 0.000 2.713 386 A HA 0.191 4.476 4.320 -0.059 0.000 0.296 386 A C 0.649 178.168 177.584 -0.108 0.000 1.255 386 A CA -0.374 51.614 52.037 -0.081 0.000 0.955 386 A CB 0.288 19.246 19.000 -0.070 0.000 1.149 386 A HN -0.226 nan 8.150 nan 0.000 0.538 387 R N 1.403 121.810 120.500 -0.156 0.000 2.891 387 R HA 0.043 4.276 4.340 -0.177 0.000 0.248 387 R C 0.934 177.173 176.300 -0.101 0.000 1.439 387 R CA -1.311 54.670 56.100 -0.199 0.000 1.288 387 R CB -0.626 29.416 30.300 -0.431 0.000 1.212 387 R HN 0.060 nan 8.270 nan 0.000 0.605 388 G N 0.000 108.761 108.800 -0.064 0.000 5.446 388 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 388 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 388 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925