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 3kbj_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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.053 176.300 -0.411 0.000 1.140 1 M CA 0.000 55.177 55.300 -0.205 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 N N -0.408 118.038 118.700 -0.422 0.000 2.525 2 N HA 0.577 5.319 4.740 0.003 0.000 0.288 2 N C -1.646 173.495 175.510 -0.615 0.000 1.242 2 N CA -0.222 52.569 53.050 -0.430 0.000 0.905 2 N CB 2.086 40.512 38.487 -0.101 0.000 1.258 2 N HN 0.131 nan 8.380 nan 0.000 0.551 3 Y N 0.572 120.906 120.300 0.056 0.000 2.511 3 Y HA 0.218 4.771 4.550 0.005 0.000 0.356 3 Y C -0.247 175.705 175.900 0.086 0.000 1.002 3 Y CA -0.639 57.508 58.100 0.079 0.000 1.127 3 Y CB 0.538 39.044 38.460 0.076 0.000 1.137 3 Y HN 0.242 nan 8.280 nan 0.000 0.652 4 Q N 3.979 123.876 119.800 0.161 0.000 2.295 4 Q HA 0.282 4.624 4.340 0.003 0.000 0.259 4 Q C -2.423 173.684 176.000 0.179 0.000 0.976 4 Q CA -1.892 53.993 55.803 0.137 0.000 0.923 4 Q CB 1.306 30.093 28.738 0.081 0.000 1.185 4 Q HN 0.284 nan 8.270 nan 0.000 0.410 5 P HA 0.208 nan 4.420 nan 0.000 0.277 5 P C -0.749 176.679 177.300 0.212 0.000 1.240 5 P CA -0.254 63.023 63.100 0.296 0.000 0.798 5 P CB 0.919 32.849 31.700 0.383 0.000 0.979 6 T N -2.223 112.448 114.554 0.194 0.000 2.908 6 T HA 0.426 4.778 4.350 0.003 0.000 0.290 6 T C -2.197 172.581 174.700 0.130 0.000 1.034 6 T CA -2.339 59.839 62.100 0.130 0.000 1.010 6 T CB 1.388 70.303 68.868 0.079 0.000 1.068 6 T HN 0.010 nan 8.240 nan 0.000 0.481 7 P HA -0.118 nan 4.420 nan 0.000 0.218 7 P C 1.248 178.588 177.300 0.066 0.000 1.146 7 P CA 0.924 64.125 63.100 0.168 0.000 0.820 7 P CB 0.104 31.902 31.700 0.165 0.000 0.778 8 E N -0.643 119.559 120.200 0.003 0.000 2.401 8 E HA -0.170 4.182 4.350 0.003 0.000 0.199 8 E C 0.785 177.265 176.600 -0.200 0.000 1.023 8 E CA 0.683 57.031 56.400 -0.088 0.000 0.859 8 E CB -0.265 29.406 29.700 -0.048 0.000 0.780 8 E HN 0.316 nan 8.360 nan 0.000 0.523 9 D N 0.191 120.455 120.400 -0.227 0.000 2.355 9 D HA -0.034 4.608 4.640 0.003 0.000 0.218 9 D C 0.351 176.156 176.300 -0.825 0.000 1.004 9 D CA 0.173 53.863 54.000 -0.516 0.000 0.880 9 D CB 0.223 40.711 40.800 -0.521 0.000 0.911 9 D HN 0.004 nan 8.370 nan 0.000 0.528 10 R N 0.032 120.191 120.500 -0.568 0.000 3.525 10 R HA -0.186 4.156 4.340 0.003 0.000 0.276 10 R C -0.800 175.273 176.300 -0.378 0.000 1.116 10 R CA 0.263 55.988 56.100 -0.625 0.000 0.745 10 R CB -2.551 27.351 30.300 -0.664 0.000 1.185 10 R HN 0.128 nan 8.270 nan 0.000 0.454 11 F N 0.744 120.673 119.950 -0.035 0.000 2.467 11 F HA 0.247 4.775 4.527 0.002 0.000 0.362 11 F C 1.571 177.442 175.800 0.118 0.000 1.090 11 F CA 0.164 58.158 58.000 -0.010 0.000 1.202 11 F CB 1.026 40.132 39.000 0.176 0.000 1.113 11 F HN 0.020 nan 8.300 nan 0.000 0.541 12 T N 0.183 114.825 114.554 0.146 0.000 2.916 12 T HA 0.819 5.171 4.350 0.003 0.000 0.292 12 T C -1.087 173.601 174.700 -0.022 0.000 1.055 12 T CA -0.842 61.406 62.100 0.247 0.000 1.009 12 T CB 1.750 70.814 68.868 0.327 0.000 1.118 12 T HN 0.171 nan 8.240 nan 0.000 0.497 13 F N -0.251 119.859 119.950 0.267 0.000 2.569 13 F HA 0.652 5.181 4.527 0.002 0.000 0.312 13 F C 0.797 176.610 175.800 0.022 0.000 1.109 13 F CA -0.806 57.252 58.000 0.096 0.000 0.919 13 F CB 2.259 41.358 39.000 0.164 0.000 1.211 13 F HN 1.046 nan 8.300 nan 0.000 0.446 14 G N 2.593 111.261 108.800 -0.220 0.000 2.432 14 G HA2 0.347 4.309 3.960 0.003 0.000 0.257 14 G HA3 0.347 4.309 3.960 0.003 0.000 0.257 14 G C 0.887 175.529 174.900 -0.431 0.000 1.238 14 G CA -0.518 44.064 45.100 -0.864 0.000 0.838 14 G HN 0.824 nan 8.290 nan 0.000 0.547 15 L N 0.763 122.015 121.223 0.048 0.000 2.081 15 L HA -0.143 4.199 4.340 0.003 0.000 0.212 15 L C 2.561 179.576 176.870 0.243 0.000 1.080 15 L CA 1.784 56.771 54.840 0.245 0.000 0.754 15 L CB -0.312 41.981 42.059 0.391 0.000 0.893 15 L HN 0.957 nan 8.230 nan 0.000 0.433 16 W N -0.168 121.311 121.300 0.298 0.000 2.825 16 W HA -0.047 4.615 4.660 0.004 0.000 0.243 16 W C 2.238 178.876 176.519 0.198 0.000 1.293 16 W CA 0.843 58.352 57.345 0.273 0.000 1.403 16 W CB -1.189 28.475 29.460 0.340 0.000 1.134 16 W HN 0.070 nan 8.180 nan 0.000 0.666 17 T N -0.557 113.796 114.554 -0.336 0.000 2.739 17 T HA -0.174 4.178 4.350 0.003 0.000 0.249 17 T C 1.853 176.412 174.700 -0.235 0.000 1.050 17 T CA 1.972 63.872 62.100 -0.333 0.000 1.165 17 T CB -1.165 67.474 68.868 -0.383 0.000 0.872 17 T HN 0.275 nan 8.240 nan 0.000 0.411 18 V N 0.174 119.991 119.914 -0.163 0.000 2.759 18 V HA 0.285 4.407 4.120 0.003 0.000 0.256 18 V C 2.516 178.568 176.094 -0.070 0.000 1.080 18 V CA 1.415 63.592 62.300 -0.204 0.000 1.101 18 V CB -1.596 30.072 31.823 -0.258 0.000 0.698 18 V HN 0.623 nan 8.190 nan 0.000 0.477 19 G N -1.273 107.571 108.800 0.073 0.000 2.985 19 G HA2 -0.052 3.909 3.960 0.003 0.000 0.209 19 G HA3 -0.052 3.909 3.960 0.003 0.000 0.209 19 G C 0.220 175.260 174.900 0.233 0.000 1.165 19 G CA -0.411 44.788 45.100 0.164 0.000 0.776 19 G HN 0.629 nan 8.290 nan 0.000 0.541 20 W N 1.812 123.130 121.300 0.029 0.000 2.397 20 W HA 0.213 4.875 4.660 0.003 0.000 0.327 20 W C 1.114 177.646 176.519 0.021 0.000 1.421 20 W CA -0.369 57.001 57.345 0.042 0.000 1.288 20 W CB 0.622 30.080 29.460 -0.004 0.000 1.312 20 W HN 0.164 nan 8.180 nan 0.000 0.559 21 Q N 4.017 123.582 119.800 -0.391 0.000 2.435 21 Q HA 0.104 4.446 4.340 0.003 0.000 0.207 21 Q C 1.612 177.120 176.000 -0.820 0.000 0.956 21 Q CA 0.912 56.444 55.803 -0.452 0.000 0.917 21 Q CB 0.168 28.762 28.738 -0.240 0.000 0.997 21 Q HN 0.999 nan 8.270 nan 0.000 0.497 22 G N 1.584 109.315 108.800 -1.782 0.000 2.163 22 G HA2 -0.266 3.696 3.960 0.003 0.000 0.213 22 G HA3 -0.266 3.696 3.960 0.003 0.000 0.213 22 G C 0.037 174.392 174.900 -0.908 0.000 0.991 22 G CA -0.224 43.877 45.100 -1.664 0.000 0.653 22 G HN 0.224 nan 8.290 nan 0.000 0.518 23 R N 1.340 121.457 120.500 -0.638 0.000 2.370 23 R HA 0.468 4.810 4.340 0.003 0.000 0.309 23 R C 0.285 176.689 176.300 0.172 0.000 1.059 23 R CA 0.617 56.631 56.100 -0.144 0.000 0.981 23 R CB 0.258 30.520 30.300 -0.063 0.000 0.972 23 R HN 0.500 nan 8.270 nan 0.000 0.437 24 D N 4.014 124.516 120.400 0.170 0.000 2.654 24 D HA 0.307 4.949 4.640 0.003 0.000 0.255 24 D C -1.896 174.468 176.300 0.106 0.000 1.101 24 D CA -1.668 52.489 54.000 0.262 0.000 1.116 24 D CB 0.696 41.696 40.800 0.334 0.000 1.348 24 D HN 0.204 nan 8.370 nan 0.000 0.609 25 P HA 0.019 nan 4.420 nan 0.000 0.223 25 P C 0.543 177.560 177.300 -0.471 0.000 1.151 25 P CA 0.835 63.782 63.100 -0.255 0.000 0.787 25 P CB -0.032 31.421 31.700 -0.413 0.000 0.788 26 F N -0.125 119.819 119.950 -0.010 0.000 2.641 26 F HA 0.478 5.007 4.527 0.003 0.000 0.302 26 F C 1.406 177.194 175.800 -0.019 0.000 1.098 26 F CA -0.051 57.937 58.000 -0.020 0.000 1.318 26 F CB 0.448 39.427 39.000 -0.035 0.000 1.035 26 F HN -0.074 nan 8.300 nan 0.000 0.551 27 G N -0.973 107.883 108.800 0.092 0.000 2.632 27 G HA2 0.311 4.273 3.960 0.003 0.000 0.292 27 G HA3 0.311 4.273 3.960 0.003 0.000 0.292 27 G C -1.797 173.098 174.900 -0.008 0.000 1.465 27 G CA -0.787 44.340 45.100 0.046 0.000 0.824 27 G HN -0.246 nan 8.290 nan 0.000 0.509 28 D N 0.252 120.634 120.400 -0.031 0.000 2.360 28 D HA 0.492 5.134 4.640 0.003 0.000 0.242 28 D C 1.088 177.322 176.300 -0.111 0.000 1.184 28 D CA 0.563 54.527 54.000 -0.060 0.000 0.930 28 D CB 1.245 42.015 40.800 -0.051 0.000 1.161 28 D HN 0.654 nan 8.370 nan 0.000 0.447 29 A N 0.234 122.972 122.820 -0.135 0.000 2.540 29 A HA 0.210 4.532 4.320 0.003 0.000 0.239 29 A C 1.163 178.627 177.584 -0.199 0.000 1.061 29 A CA 0.460 52.372 52.037 -0.208 0.000 0.758 29 A CB -0.084 18.816 19.000 -0.166 0.000 0.991 29 A HN 0.617 nan 8.150 nan 0.000 0.502 30 T N -0.203 114.191 114.554 -0.266 0.000 3.054 30 T HA 0.309 4.661 4.350 0.003 0.000 0.255 30 T C 0.611 175.152 174.700 -0.264 0.000 1.035 30 T CA 0.009 61.973 62.100 -0.226 0.000 0.941 30 T CB 0.024 68.760 68.868 -0.221 0.000 1.026 30 T HN 0.653 nan 8.240 nan 0.000 0.533 31 R N 1.463 121.783 120.500 -0.300 0.000 2.744 31 R HA 0.541 4.883 4.340 0.003 0.000 0.279 31 R C -0.281 175.929 176.300 -0.151 0.000 0.977 31 R CA -1.046 54.839 56.100 -0.358 0.000 0.906 31 R CB 2.285 32.245 30.300 -0.567 0.000 1.197 31 R HN 0.373 nan 8.270 nan 0.000 0.463 32 R N 1.195 121.685 120.500 -0.016 0.000 2.707 32 R HA 0.465 4.807 4.340 0.003 0.000 0.270 32 R C -0.244 176.193 176.300 0.228 0.000 1.083 32 R CA -0.335 55.838 56.100 0.121 0.000 1.182 32 R CB 0.432 30.832 30.300 0.168 0.000 1.084 32 R HN 0.550 nan 8.270 nan 0.000 0.528 33 A N 2.213 125.124 122.820 0.151 0.000 2.425 33 A HA 0.282 4.604 4.320 0.003 0.000 0.242 33 A C -0.037 177.639 177.584 0.154 0.000 1.077 33 A CA -0.491 51.636 52.037 0.149 0.000 0.781 33 A CB 0.243 19.306 19.000 0.105 0.000 1.020 33 A HN 0.630 nan 8.150 nan 0.000 0.494 34 L N 1.335 122.636 121.223 0.129 0.000 2.309 34 L HA 0.261 4.603 4.340 0.003 0.000 0.282 34 L C -0.091 176.834 176.870 0.091 0.000 1.036 34 L CA -0.812 54.064 54.840 0.060 0.000 0.806 34 L CB 1.521 43.609 42.059 0.049 0.000 1.220 34 L HN 0.807 nan 8.230 nan 0.000 0.429 35 D N 4.761 125.206 120.400 0.074 0.000 2.417 35 D HA 0.070 4.712 4.640 0.003 0.000 0.250 35 D C -1.694 174.685 176.300 0.130 0.000 1.166 35 D CA -1.661 52.399 54.000 0.099 0.000 0.881 35 D CB 1.532 42.379 40.800 0.079 0.000 1.164 35 D HN 0.171 nan 8.370 nan 0.000 0.467 36 P HA -0.186 nan 4.420 nan 0.000 0.217 36 P C 1.454 178.903 177.300 0.248 0.000 1.148 36 P CA 0.671 63.908 63.100 0.229 0.000 0.834 36 P CB 0.268 32.103 31.700 0.224 0.000 0.783 37 V N -0.341 119.687 119.914 0.190 0.000 2.427 37 V HA -0.217 3.905 4.120 0.003 0.000 0.248 37 V C 2.524 178.654 176.094 0.061 0.000 1.051 37 V CA 1.968 64.341 62.300 0.121 0.000 1.048 37 V CB -1.071 30.805 31.823 0.087 0.000 0.666 37 V HN 0.132 nan 8.190 nan 0.000 0.456 38 E N 0.419 120.653 120.200 0.058 0.000 2.077 38 E HA -0.174 4.178 4.350 0.003 0.000 0.193 38 E C 2.325 178.938 176.600 0.021 0.000 0.989 38 E CA 1.675 58.083 56.400 0.013 0.000 0.800 38 E CB -0.243 29.462 29.700 0.010 0.000 0.746 38 E HN 0.541 nan 8.360 nan 0.000 0.452 39 S N -0.658 115.116 115.700 0.123 0.000 2.368 39 S HA -0.142 4.330 4.470 0.003 0.000 0.225 39 S C 2.000 176.658 174.600 0.097 0.000 1.030 39 S CA 1.162 59.485 58.200 0.205 0.000 0.999 39 S CB -0.289 63.070 63.200 0.266 0.000 0.844 39 S HN 0.155 nan 8.310 nan 0.000 0.459 40 V N 2.020 121.988 119.914 0.090 0.000 2.343 40 V HA -0.200 3.922 4.120 0.003 0.000 0.247 40 V C 2.465 178.532 176.094 -0.045 0.000 1.051 40 V CA 1.702 64.020 62.300 0.031 0.000 1.036 40 V CB -0.617 31.187 31.823 -0.032 0.000 0.654 40 V HN 0.380 nan 8.190 nan 0.000 0.451 41 R N -0.421 120.034 120.500 -0.074 0.000 2.073 41 R HA -0.091 4.250 4.340 0.003 0.000 0.234 41 R C 2.585 178.764 176.300 -0.202 0.000 1.134 41 R CA 1.229 57.257 56.100 -0.119 0.000 0.952 41 R CB -0.366 29.868 30.300 -0.110 0.000 0.850 41 R HN 0.389 nan 8.270 nan 0.000 0.433 42 R N 0.840 121.146 120.500 -0.323 0.000 2.081 42 R HA -0.081 4.261 4.340 0.003 0.000 0.235 42 R C 2.366 178.378 176.300 -0.480 0.000 1.131 42 R CA 1.129 56.856 56.100 -0.621 0.000 0.960 42 R CB -0.663 28.802 30.300 -1.391 0.000 0.856 42 R HN 0.291 nan 8.270 nan 0.000 0.436 43 L N 0.303 121.359 121.223 -0.279 0.000 2.056 43 L HA -0.114 4.228 4.340 0.003 0.000 0.207 43 L C 2.694 179.527 176.870 -0.061 0.000 1.078 43 L CA 1.204 55.965 54.840 -0.131 0.000 0.749 43 L CB -0.653 41.399 42.059 -0.012 0.000 0.901 43 L HN 0.153 nan 8.230 nan 0.000 0.433 44 A N 0.008 122.792 122.820 -0.060 0.000 1.883 44 A HA -0.242 4.080 4.320 0.003 0.000 0.217 44 A C 2.144 179.701 177.584 -0.044 0.000 1.186 44 A CA 1.763 53.782 52.037 -0.030 0.000 0.624 44 A CB -0.490 18.480 19.000 -0.049 0.000 0.822 44 A HN 0.454 nan 8.150 nan 0.000 0.444 45 E N -0.393 119.745 120.200 -0.103 0.000 2.204 45 E HA -0.112 4.240 4.350 0.003 0.000 0.195 45 E C 1.595 178.151 176.600 -0.073 0.000 0.990 45 E CA 0.844 57.184 56.400 -0.100 0.000 0.821 45 E CB -0.233 29.371 29.700 -0.160 0.000 0.750 45 E HN 0.639 nan 8.360 nan 0.000 0.477 46 L N -0.785 120.392 121.223 -0.076 0.000 2.554 46 L HA 0.090 4.432 4.340 0.003 0.000 0.226 46 L C 1.443 178.344 176.870 0.051 0.000 1.137 46 L CA 0.530 55.354 54.840 -0.027 0.000 0.863 46 L CB 0.193 42.224 42.059 -0.046 0.000 0.985 46 L HN 0.306 nan 8.230 nan 0.000 0.451 47 G N -0.479 108.367 108.800 0.076 0.000 2.184 47 G HA2 -0.188 3.774 3.960 0.003 0.000 0.206 47 G HA3 -0.188 3.774 3.960 0.003 0.000 0.206 47 G C 0.378 175.419 174.900 0.235 0.000 0.995 47 G CA -0.166 45.019 45.100 0.142 0.000 0.651 47 G HN 0.421 nan 8.290 nan 0.000 0.511 48 A N -0.322 122.648 122.820 0.251 0.000 2.425 48 A HA 0.597 4.919 4.320 0.003 0.000 0.242 48 A C 0.905 178.673 177.584 0.306 0.000 1.077 48 A CA 1.292 53.562 52.037 0.388 0.000 0.781 48 A CB 0.308 19.570 19.000 0.436 0.000 1.020 48 A HN 1.261 nan 8.150 nan 0.000 0.494 49 H N 0.184 119.389 119.070 0.226 0.000 2.486 49 H HA 0.407 4.965 4.556 0.003 0.000 0.287 49 H C 0.738 176.141 175.328 0.125 0.000 1.010 49 H CA 1.386 57.508 56.048 0.124 0.000 1.324 49 H CB 0.270 30.067 29.762 0.058 0.000 1.446 49 H HN 0.930 nan 8.280 nan 0.000 0.537 50 G N -0.682 108.179 108.800 0.101 0.000 2.488 50 G HA2 0.443 4.405 3.960 0.003 0.000 0.301 50 G HA3 0.443 4.405 3.960 0.003 0.000 0.301 50 G C -1.528 173.513 174.900 0.234 0.000 1.339 50 G CA -0.336 44.787 45.100 0.037 0.000 0.803 50 G HN 0.543 nan 8.290 nan 0.000 0.482 51 V N -2.307 117.751 119.914 0.240 0.000 3.074 51 V HA 0.990 5.112 4.120 0.003 0.000 0.314 51 V C 0.144 176.461 176.094 0.372 0.000 1.117 51 V CA -0.096 62.407 62.300 0.339 0.000 1.014 51 V CB 1.304 33.347 31.823 0.366 0.000 1.057 51 V HN 1.599 nan 8.190 nan 0.000 0.438 52 T N -0.495 114.295 114.554 0.393 0.000 2.907 52 T HA 0.935 5.287 4.350 0.003 0.000 0.290 52 T C -0.908 174.144 174.700 0.587 0.000 1.066 52 T CA -0.559 61.773 62.100 0.388 0.000 1.012 52 T CB 2.082 71.076 68.868 0.210 0.000 1.184 52 T HN 1.890 nan 8.240 nan 0.000 0.522 53 F N -1.706 118.435 119.950 0.318 0.000 2.654 53 F HA 0.717 5.245 4.527 0.003 0.000 0.308 53 F C -1.109 174.739 175.800 0.080 0.000 1.108 53 F CA -1.433 56.764 58.000 0.329 0.000 0.957 53 F CB 0.475 39.556 39.000 0.134 0.000 1.309 53 F HN 0.734 nan 8.300 nan 0.000 0.446 54 H N 1.582 120.775 119.070 0.205 0.000 2.511 54 H HA 0.207 4.765 4.556 0.003 0.000 0.346 54 H C 0.609 176.102 175.328 0.276 0.000 1.128 54 H CA 0.482 56.540 56.048 0.016 0.000 1.342 54 H CB 1.018 30.757 29.762 -0.039 0.000 1.470 54 H HN 0.708 nan 8.280 nan 0.000 0.546 55 D N 1.433 122.024 120.400 0.318 0.000 2.157 55 D HA -0.250 4.392 4.640 0.003 0.000 0.191 55 D C 0.744 177.195 176.300 0.252 0.000 1.004 55 D CA 1.616 55.827 54.000 0.351 0.000 0.854 55 D CB -0.226 40.715 40.800 0.235 0.000 0.936 55 D HN 0.534 nan 8.370 nan 0.000 0.446 56 D N 0.185 120.705 120.400 0.201 0.000 2.348 56 D HA -0.062 4.580 4.640 0.003 0.000 0.216 56 D C 1.237 177.623 176.300 0.143 0.000 0.970 56 D CA 0.577 54.668 54.000 0.151 0.000 0.889 56 D CB -0.158 40.706 40.800 0.107 0.000 0.912 56 D HN 0.331 nan 8.370 nan 0.000 0.524 57 D N -0.152 120.386 120.400 0.229 0.000 2.194 57 D HA -0.063 4.579 4.640 0.003 0.000 0.204 57 D C 2.008 178.365 176.300 0.095 0.000 0.964 57 D CA 0.301 54.444 54.000 0.237 0.000 0.846 57 D CB 0.217 41.269 40.800 0.421 0.000 0.962 57 D HN 0.209 nan 8.370 nan 0.000 0.490 58 L N -0.210 121.022 121.223 0.015 0.000 2.286 58 L HA 0.228 4.570 4.340 0.003 0.000 0.203 58 L C 0.216 176.946 176.870 -0.233 0.000 1.068 58 L CA 0.811 55.518 54.840 -0.222 0.000 0.811 58 L CB 0.390 42.125 42.059 -0.540 0.000 0.989 58 L HN -0.219 nan 8.230 nan 0.000 0.467 59 I N 1.098 121.573 120.570 -0.158 0.000 2.411 59 I HA 0.346 4.518 4.170 0.003 0.000 0.284 59 I C -2.260 173.772 176.117 -0.142 0.000 1.012 59 I CA -1.989 59.161 61.300 -0.250 0.000 1.119 59 I CB 1.203 39.139 38.000 -0.108 0.000 1.261 59 I HN -0.051 nan 8.210 nan 0.000 0.448 60 P HA -0.100 nan 4.420 nan 0.000 0.263 60 P C -0.277 177.058 177.300 0.059 0.000 1.175 60 P CA 0.052 63.135 63.100 -0.028 0.000 0.761 60 P CB 0.237 31.914 31.700 -0.038 0.000 0.794 61 F N 2.944 122.905 119.950 0.019 0.000 2.629 61 F HA 0.239 4.768 4.527 0.003 0.000 0.377 61 F C 1.497 177.330 175.800 0.056 0.000 1.101 61 F CA 1.581 59.614 58.000 0.056 0.000 1.301 61 F CB -0.103 38.957 39.000 0.100 0.000 1.062 61 F HN 0.676 nan 8.300 nan 0.000 0.583 62 G N 3.623 112.058 108.800 -0.609 0.000 2.272 62 G HA2 -0.241 3.721 3.960 0.003 0.000 0.280 62 G HA3 -0.241 3.721 3.960 0.003 0.000 0.280 62 G C -0.137 174.697 174.900 -0.110 0.000 1.067 62 G CA 0.189 45.086 45.100 -0.338 0.000 0.902 62 G HN 0.813 nan 8.290 nan 0.000 0.500 63 S N 0.047 115.690 115.700 -0.094 0.000 2.554 63 S HA 0.677 5.149 4.470 0.003 0.000 0.278 63 S C 0.887 175.482 174.600 -0.009 0.000 1.242 63 S CA 0.107 58.301 58.200 -0.009 0.000 1.051 63 S CB 1.270 64.485 63.200 0.025 0.000 0.986 63 S HN 1.382 nan 8.310 nan 0.000 0.502 64 S N 2.302 118.014 115.700 0.021 0.000 2.579 64 S HA 0.119 4.591 4.470 0.003 0.000 0.275 64 S C 0.584 175.200 174.600 0.028 0.000 1.345 64 S CA -0.605 57.604 58.200 0.015 0.000 1.031 64 S CB 0.408 63.620 63.200 0.020 0.000 0.892 64 S HN 0.662 nan 8.310 nan 0.000 0.529 65 D N 1.521 121.933 120.400 0.020 0.000 2.228 65 D HA -0.142 4.500 4.640 0.003 0.000 0.203 65 D C 1.974 178.295 176.300 0.036 0.000 0.988 65 D CA 1.611 55.628 54.000 0.029 0.000 0.864 65 D CB -0.437 40.377 40.800 0.023 0.000 0.928 65 D HN 0.639 nan 8.370 nan 0.000 0.469 66 S N 0.720 116.438 115.700 0.030 0.000 2.345 66 S HA -0.171 4.301 4.470 0.003 0.000 0.220 66 S C 1.820 176.436 174.600 0.028 0.000 1.031 66 S CA 1.002 59.217 58.200 0.024 0.000 0.996 66 S CB -0.035 63.174 63.200 0.016 0.000 0.882 66 S HN 0.211 nan 8.310 nan 0.000 0.445 67 E N 0.634 120.864 120.200 0.049 0.000 2.110 67 E HA -0.184 4.168 4.350 0.003 0.000 0.193 67 E C 2.368 179.076 176.600 0.179 0.000 0.988 67 E CA 1.047 57.492 56.400 0.076 0.000 0.804 67 E CB -0.217 29.575 29.700 0.153 0.000 0.745 67 E HN 0.518 nan 8.360 nan 0.000 0.458 68 R N 1.346 121.950 120.500 0.173 0.000 2.097 68 R HA -0.221 4.121 4.340 0.003 0.000 0.236 68 R C 2.162 178.533 176.300 0.119 0.000 1.135 68 R CA 1.958 58.153 56.100 0.158 0.000 0.934 68 R CB -0.087 30.262 30.300 0.082 0.000 0.846 68 R HN 0.120 nan 8.270 nan 0.000 0.431 69 E N -0.366 119.876 120.200 0.070 0.000 2.085 69 E HA -0.262 4.090 4.350 0.003 0.000 0.194 69 E C 1.935 178.558 176.600 0.037 0.000 0.994 69 E CA 1.640 58.071 56.400 0.051 0.000 0.801 69 E CB 0.012 29.733 29.700 0.035 0.000 0.743 69 E HN 0.365 nan 8.360 nan 0.000 0.453 70 E N -0.273 119.928 120.200 0.002 0.000 2.077 70 E HA -0.193 4.159 4.350 0.003 0.000 0.193 70 E C 1.924 178.480 176.600 -0.072 0.000 0.989 70 E CA 1.155 57.517 56.400 -0.064 0.000 0.800 70 E CB 0.045 29.658 29.700 -0.145 0.000 0.746 70 E HN 0.342 nan 8.360 nan 0.000 0.452 71 H N -0.915 118.168 119.070 0.022 0.000 2.389 71 H HA -0.054 4.504 4.556 0.003 0.000 0.299 71 H C 2.168 177.515 175.328 0.033 0.000 1.081 71 H CA 1.442 57.501 56.048 0.019 0.000 1.345 71 H CB -0.002 29.755 29.762 -0.008 0.000 1.393 71 H HN 0.123 nan 8.280 nan 0.000 0.520 72 V N 1.345 121.345 119.914 0.143 0.000 2.307 72 V HA -0.239 3.883 4.120 0.003 0.000 0.245 72 V C 2.628 178.806 176.094 0.141 0.000 1.045 72 V CA 2.045 64.416 62.300 0.118 0.000 1.024 72 V CB -0.392 31.479 31.823 0.080 0.000 0.651 72 V HN 0.354 nan 8.190 nan 0.000 0.449 73 K N 0.404 120.857 120.400 0.087 0.000 2.063 73 K HA -0.217 4.105 4.320 0.003 0.000 0.208 73 K C 2.265 178.904 176.600 0.064 0.000 1.048 73 K CA 1.745 58.069 56.287 0.060 0.000 0.928 73 K CB -0.287 32.231 32.500 0.030 0.000 0.713 73 K HN 0.300 nan 8.250 nan 0.000 0.442 74 R N -0.607 119.939 120.500 0.076 0.000 2.091 74 R HA -0.136 4.206 4.340 0.003 0.000 0.238 74 R C 2.312 178.683 176.300 0.119 0.000 1.136 74 R CA 1.717 57.864 56.100 0.078 0.000 0.959 74 R CB -0.501 29.848 30.300 0.081 0.000 0.856 74 R HN 0.257 nan 8.270 nan 0.000 0.437 75 F N 1.721 121.670 119.950 -0.001 0.000 2.075 75 F HA -0.182 4.347 4.527 0.003 0.000 0.297 75 F C 2.440 178.229 175.800 -0.018 0.000 1.113 75 F CA 1.475 59.467 58.000 -0.015 0.000 1.218 75 F CB -0.138 38.831 39.000 -0.051 0.000 0.984 75 F HN -0.181 nan 8.300 nan 0.000 0.472 76 R N 0.104 120.608 120.500 0.007 0.000 2.103 76 R HA -0.234 4.108 4.340 0.003 0.000 0.242 76 R C 2.209 178.449 176.300 -0.100 0.000 1.142 76 R CA 1.779 57.835 56.100 -0.073 0.000 0.960 76 R CB -0.894 29.417 30.300 0.017 0.000 0.858 76 R HN 0.361 nan 8.270 nan 0.000 0.439 77 Q N 0.109 119.876 119.800 -0.056 0.000 2.124 77 Q HA -0.028 4.314 4.340 0.003 0.000 0.202 77 Q C 1.792 177.739 176.000 -0.088 0.000 0.977 77 Q CA 1.928 57.698 55.803 -0.054 0.000 0.850 77 Q CB -0.250 28.473 28.738 -0.025 0.000 0.901 77 Q HN 0.336 nan 8.270 nan 0.000 0.429 78 A N -0.212 122.534 122.820 -0.123 0.000 1.930 78 A HA -0.089 4.233 4.320 0.003 0.000 0.217 78 A C 2.039 179.506 177.584 -0.194 0.000 1.175 78 A CA 1.174 53.123 52.037 -0.145 0.000 0.627 78 A CB -0.605 18.307 19.000 -0.147 0.000 0.815 78 A HN 0.435 nan 8.150 nan 0.000 0.443 79 L N -0.599 120.455 121.223 -0.281 0.000 2.056 79 L HA -0.161 4.181 4.340 0.003 0.000 0.207 79 L C 2.009 178.792 176.870 -0.145 0.000 1.078 79 L CA 1.298 55.987 54.840 -0.252 0.000 0.749 79 L CB -0.609 41.266 42.059 -0.307 0.000 0.901 79 L HN 0.264 nan 8.230 nan 0.000 0.433 80 D N 0.054 120.385 120.400 -0.116 0.000 2.117 80 D HA -0.169 4.472 4.640 0.003 0.000 0.197 80 D C 1.741 178.003 176.300 -0.065 0.000 0.987 80 D CA 1.157 55.112 54.000 -0.075 0.000 0.829 80 D CB -0.193 40.572 40.800 -0.057 0.000 0.961 80 D HN 0.262 nan 8.370 nan 0.000 0.460 81 D N -0.702 119.656 120.400 -0.070 0.000 2.219 81 D HA -0.076 4.566 4.640 0.003 0.000 0.205 81 D C 2.014 178.278 176.300 -0.059 0.000 0.970 81 D CA 1.313 55.278 54.000 -0.058 0.000 0.851 81 D CB -0.115 40.651 40.800 -0.057 0.000 0.943 81 D HN 0.359 nan 8.370 nan 0.000 0.488 82 T N -4.557 109.953 114.554 -0.073 0.000 2.990 82 T HA 0.357 4.709 4.350 0.003 0.000 0.250 82 T C 1.721 176.386 174.700 -0.058 0.000 1.041 82 T CA 0.647 62.708 62.100 -0.066 0.000 1.010 82 T CB 0.821 69.642 68.868 -0.077 0.000 1.003 82 T HN 0.143 nan 8.240 nan 0.000 0.499 83 G N 1.858 110.619 108.800 -0.067 0.000 2.179 83 G HA2 -0.225 3.737 3.960 0.003 0.000 0.260 83 G HA3 -0.225 3.737 3.960 0.003 0.000 0.260 83 G C 0.147 174.996 174.900 -0.085 0.000 0.977 83 G CA 0.191 45.255 45.100 -0.060 0.000 0.641 83 G HN 0.472 nan 8.290 nan 0.000 0.533 84 M N 0.293 119.832 119.600 -0.102 0.000 2.245 84 M HA 0.322 4.804 4.480 0.003 0.000 0.344 84 M C 0.712 176.920 176.300 -0.153 0.000 1.170 84 M CA 0.458 55.685 55.300 -0.123 0.000 1.135 84 M CB 0.718 33.260 32.600 -0.098 0.000 1.574 84 M HN 0.018 nan 8.290 nan 0.000 0.452 85 K N 1.740 122.008 120.400 -0.220 0.000 2.168 85 K HA 0.615 4.937 4.320 0.003 0.000 0.239 85 K C -0.886 175.692 176.600 -0.037 0.000 0.999 85 K CA -0.725 55.464 56.287 -0.165 0.000 0.900 85 K CB 1.512 33.847 32.500 -0.274 0.000 1.111 85 K HN 0.426 nan 8.250 nan 0.000 0.452 86 V N 3.619 123.566 119.914 0.055 0.000 2.266 86 V HA 0.161 4.283 4.120 0.003 0.000 0.266 86 V C -1.906 174.275 176.094 0.145 0.000 1.036 86 V CA -1.179 61.227 62.300 0.177 0.000 0.828 86 V CB 1.021 33.029 31.823 0.308 0.000 1.081 86 V HN 0.555 nan 8.190 nan 0.000 0.449 87 P HA 0.083 nan 4.420 nan 0.000 0.231 87 P C 0.285 177.622 177.300 0.063 0.000 1.168 87 P CA 0.753 63.919 63.100 0.111 0.000 0.779 87 P CB 0.508 32.306 31.700 0.164 0.000 0.844 88 M N -0.332 119.283 119.600 0.026 0.000 2.484 88 M HA 0.677 5.159 4.480 0.003 0.000 0.289 88 M C -2.019 174.148 176.300 -0.220 0.000 1.206 88 M CA -0.976 54.241 55.300 -0.138 0.000 0.892 88 M CB 2.591 34.998 32.600 -0.321 0.000 1.712 88 M HN -0.152 nan 8.290 nan 0.000 0.462 89 A N 1.900 124.473 122.820 -0.411 0.000 2.569 89 A HA 0.936 5.258 4.320 0.003 0.000 0.290 89 A C -1.033 175.938 177.584 -1.023 0.000 1.136 89 A CA -0.446 51.133 52.037 -0.764 0.000 0.710 89 A CB 1.990 20.474 19.000 -0.860 0.000 1.303 89 A HN 0.876 nan 8.150 nan 0.000 0.413 90 T N -0.953 112.999 114.554 -1.002 0.000 2.739 90 T HA 0.653 5.005 4.350 0.003 0.000 0.303 90 T C -1.179 173.301 174.700 -0.367 0.000 1.389 90 T CA -0.001 61.570 62.100 -0.882 0.000 1.001 90 T CB 1.498 70.006 68.868 -0.600 0.000 1.436 90 T HN 0.900 nan 8.240 nan 0.000 0.500 91 T N 3.215 117.745 114.554 -0.040 0.000 2.824 91 T HA 0.445 4.797 4.350 0.003 0.000 0.280 91 T C -0.164 174.593 174.700 0.095 0.000 0.995 91 T CA -0.715 61.447 62.100 0.104 0.000 1.009 91 T CB 0.929 69.877 68.868 0.134 0.000 0.955 91 T HN 0.539 nan 8.240 nan 0.000 0.452 92 N N 3.197 121.881 118.700 -0.027 0.000 2.415 92 N HA 0.132 4.873 4.740 0.003 0.000 0.250 92 N C -0.368 174.827 175.510 -0.526 0.000 1.127 92 N CA -0.285 52.508 53.050 -0.429 0.000 0.945 92 N CB 0.016 38.138 38.487 -0.608 0.000 1.196 92 N HN 0.575 nan 8.380 nan 0.000 0.499 93 L N 4.626 125.501 121.223 -0.580 0.000 3.094 93 L HA 0.273 4.615 4.340 0.003 0.000 0.254 93 L C 0.051 176.513 176.870 -0.680 0.000 1.298 93 L CA -0.185 54.022 54.840 -1.056 0.000 1.050 93 L CB -0.424 41.030 42.059 -1.009 0.000 1.420 93 L HN 0.498 nan 8.230 nan 0.000 0.548 94 F N -5.474 114.306 119.950 -0.283 0.000 2.938 94 F HA 0.240 4.769 4.527 0.003 0.000 0.370 94 F C 1.523 177.340 175.800 0.028 0.000 0.981 94 F CA -0.241 57.677 58.000 -0.136 0.000 1.108 94 F CB -0.122 38.738 39.000 -0.232 0.000 1.086 94 F HN -0.258 nan 8.300 nan 0.000 0.569 95 T N -0.523 113.881 114.554 -0.250 0.000 2.939 95 T HA -0.016 4.336 4.350 0.003 0.000 0.254 95 T C 0.557 175.238 174.700 -0.032 0.000 1.041 95 T CA 0.875 62.931 62.100 -0.074 0.000 1.142 95 T CB -0.415 68.323 68.868 -0.217 0.000 0.874 95 T HN 0.260 nan 8.240 nan 0.000 0.452 96 H N 2.346 121.347 119.070 -0.115 0.000 2.848 96 H HA 0.073 4.631 4.556 0.003 0.000 0.341 96 H C -1.912 173.300 175.328 -0.194 0.000 1.060 96 H CA -1.746 54.143 56.048 -0.265 0.000 1.444 96 H CB 1.461 30.894 29.762 -0.549 0.000 1.446 96 H HN -0.033 nan 8.280 nan 0.000 0.583 97 P HA -0.188 nan 4.420 nan 0.000 0.218 97 P C 1.622 178.905 177.300 -0.027 0.000 1.146 97 P CA 0.647 63.657 63.100 -0.150 0.000 0.813 97 P CB 0.230 31.776 31.700 -0.256 0.000 0.778 98 V N -1.631 118.357 119.914 0.122 0.000 2.720 98 V HA -0.170 3.952 4.120 0.003 0.000 0.256 98 V C 1.118 177.005 176.094 -0.346 0.000 1.082 98 V CA 1.562 63.714 62.300 -0.247 0.000 1.101 98 V CB -1.043 30.430 31.823 -0.583 0.000 0.693 98 V HN -0.032 nan 8.190 nan 0.000 0.479 99 F N 0.789 120.768 119.950 0.048 0.000 2.660 99 F HA 0.228 4.758 4.527 0.003 0.000 0.297 99 F C 1.932 177.719 175.800 -0.022 0.000 1.132 99 F CA -0.035 57.965 58.000 -0.000 0.000 1.372 99 F CB -0.566 38.416 39.000 -0.030 0.000 1.003 99 F HN 0.264 nan 8.300 nan 0.000 0.524 100 K N -0.435 120.015 120.400 0.084 0.000 2.211 100 K HA -0.209 4.112 4.320 0.003 0.000 0.204 100 K C 0.782 177.400 176.600 0.029 0.000 1.047 100 K CA 2.022 58.333 56.287 0.041 0.000 0.935 100 K CB -0.158 32.342 32.500 0.000 0.000 0.728 100 K HN 0.158 nan 8.250 nan 0.000 0.452 101 D N 0.323 120.746 120.400 0.038 0.000 2.462 101 D HA 0.207 4.849 4.640 0.003 0.000 0.221 101 D C -0.021 176.294 176.300 0.026 0.000 1.173 101 D CA 0.635 54.647 54.000 0.020 0.000 0.831 101 D CB 0.823 41.632 40.800 0.015 0.000 1.001 101 D HN 0.485 nan 8.370 nan 0.000 0.499 102 G N -1.904 106.928 108.800 0.054 0.000 2.408 102 G HA2 0.216 4.178 3.960 0.003 0.000 0.682 102 G HA3 0.216 4.178 3.960 0.003 0.000 0.682 102 G C 0.513 175.470 174.900 0.094 0.000 1.303 102 G CA -0.332 44.772 45.100 0.007 0.000 0.966 102 G HN 0.266 nan 8.290 nan 0.000 0.560 103 G N -1.370 107.382 108.800 -0.080 0.000 2.764 103 G HA2 0.423 4.385 3.960 0.003 0.000 0.218 103 G HA3 0.423 4.385 3.960 0.003 0.000 0.218 103 G C 1.356 176.311 174.900 0.092 0.000 1.304 103 G CA 1.120 46.186 45.100 -0.057 0.000 0.847 103 G HN 0.511 nan 8.290 nan 0.000 0.610 104 F N 2.227 122.114 119.950 -0.105 0.000 2.407 104 F HA 0.115 4.644 4.527 0.003 0.000 0.299 104 F C 2.522 178.284 175.800 -0.064 0.000 1.097 104 F CA 1.238 59.168 58.000 -0.115 0.000 1.422 104 F CB -0.564 38.307 39.000 -0.215 0.000 1.067 104 F HN 0.273 nan 8.300 nan 0.000 0.539 105 T N -2.863 111.761 114.554 0.117 0.000 3.252 105 T HA 0.645 4.997 4.350 0.003 0.000 0.286 105 T C 0.496 175.224 174.700 0.046 0.000 1.013 105 T CA -0.129 62.011 62.100 0.066 0.000 0.914 105 T CB -0.538 68.350 68.868 0.033 0.000 1.131 105 T HN 0.099 nan 8.240 nan 0.000 0.529 106 A N 1.839 124.699 122.820 0.067 0.000 2.531 106 A HA 0.305 4.627 4.320 0.003 0.000 0.236 106 A C 1.400 179.012 177.584 0.046 0.000 1.062 106 A CA -0.307 51.766 52.037 0.061 0.000 0.760 106 A CB 0.038 19.096 19.000 0.097 0.000 0.995 106 A HN 0.391 nan 8.150 nan 0.000 0.501 107 N N 0.939 119.657 118.700 0.030 0.000 2.149 107 N HA -0.090 4.652 4.740 0.003 0.000 0.188 107 N C -0.072 175.453 175.510 0.024 0.000 1.019 107 N CA 1.134 54.197 53.050 0.022 0.000 0.857 107 N CB -0.178 38.316 38.487 0.013 0.000 0.997 107 N HN 0.681 nan 8.380 nan 0.000 0.426 108 D N 0.630 121.046 120.400 0.026 0.000 2.371 108 D HA -0.011 4.631 4.640 0.003 0.000 0.256 108 D C 1.236 177.558 176.300 0.037 0.000 1.193 108 D CA 0.006 54.019 54.000 0.023 0.000 0.881 108 D CB 1.237 42.045 40.800 0.012 0.000 1.143 108 D HN 0.184 nan 8.370 nan 0.000 0.473 109 R N 2.698 123.215 120.500 0.030 0.000 2.120 109 R HA -0.157 4.185 4.340 0.003 0.000 0.234 109 R C 1.169 177.497 176.300 0.047 0.000 1.123 109 R CA 1.465 57.586 56.100 0.036 0.000 0.975 109 R CB 0.188 30.502 30.300 0.023 0.000 0.866 109 R HN 0.414 nan 8.270 nan 0.000 0.446 110 D N -0.289 120.133 120.400 0.038 0.000 2.224 110 D HA -0.103 4.539 4.640 0.003 0.000 0.205 110 D C 1.839 178.189 176.300 0.083 0.000 0.965 110 D CA 0.666 54.693 54.000 0.045 0.000 0.852 110 D CB -0.357 40.452 40.800 0.014 0.000 0.947 110 D HN 0.166 nan 8.370 nan 0.000 0.494 111 V N 1.014 120.975 119.914 0.079 0.000 2.358 111 V HA -0.193 3.928 4.120 0.003 0.000 0.246 111 V C 2.714 178.954 176.094 0.243 0.000 1.047 111 V CA 1.633 64.019 62.300 0.143 0.000 1.035 111 V CB -0.501 31.377 31.823 0.092 0.000 0.658 111 V HN 0.159 nan 8.190 nan 0.000 0.452 112 R N -0.029 120.576 120.500 0.175 0.000 2.091 112 R HA -0.175 4.167 4.340 0.003 0.000 0.238 112 R C 2.508 178.898 176.300 0.151 0.000 1.136 112 R CA 1.657 57.860 56.100 0.173 0.000 0.959 112 R CB -0.421 29.942 30.300 0.106 0.000 0.856 112 R HN 0.485 nan 8.270 nan 0.000 0.437 113 R N -0.456 120.116 120.500 0.120 0.000 2.075 113 R HA -0.166 4.176 4.340 0.003 0.000 0.232 113 R C 2.232 178.612 176.300 0.134 0.000 1.126 113 R CA 1.536 57.690 56.100 0.089 0.000 0.963 113 R CB -0.493 29.849 30.300 0.070 0.000 0.858 113 R HN 0.253 nan 8.270 nan 0.000 0.435 114 Y N 1.450 121.793 120.300 0.072 0.000 2.128 114 Y HA -0.235 4.317 4.550 0.003 0.000 0.284 114 Y C 2.261 178.265 175.900 0.173 0.000 1.154 114 Y CA 1.264 59.419 58.100 0.092 0.000 1.149 114 Y CB -0.524 37.976 38.460 0.065 0.000 0.976 114 Y HN 0.060 nan 8.280 nan 0.000 0.505 115 A N 0.239 123.185 122.820 0.210 0.000 1.908 115 A HA -0.200 4.122 4.320 0.003 0.000 0.218 115 A C 2.306 179.951 177.584 0.103 0.000 1.181 115 A CA 2.049 54.180 52.037 0.157 0.000 0.627 115 A CB -1.196 17.965 19.000 0.268 0.000 0.818 115 A HN 0.567 nan 8.150 nan 0.000 0.445 116 L N -1.236 120.042 121.223 0.092 0.000 2.109 116 L HA -0.122 4.220 4.340 0.003 0.000 0.207 116 L C 2.802 179.618 176.870 -0.090 0.000 1.086 116 L CA 0.866 55.696 54.840 -0.017 0.000 0.760 116 L CB -0.355 41.629 42.059 -0.125 0.000 0.910 116 L HN 0.243 nan 8.230 nan 0.000 0.437 117 R N 0.147 120.583 120.500 -0.107 0.000 2.092 117 R HA -0.140 4.202 4.340 0.003 0.000 0.231 117 R C 2.153 178.356 176.300 -0.162 0.000 1.119 117 R CA 0.994 57.014 56.100 -0.132 0.000 0.970 117 R CB -0.392 29.860 30.300 -0.080 0.000 0.864 117 R HN 0.344 nan 8.270 nan 0.000 0.440 118 K N 0.183 120.435 120.400 -0.247 0.000 2.097 118 K HA -0.087 4.235 4.320 0.003 0.000 0.206 118 K C 1.685 178.247 176.600 -0.062 0.000 1.049 118 K CA 1.575 57.740 56.287 -0.203 0.000 0.933 118 K CB 0.114 32.431 32.500 -0.305 0.000 0.717 118 K HN 0.036 nan 8.250 nan 0.000 0.442 119 T N 1.380 115.915 114.554 -0.033 0.000 2.701 119 T HA -0.082 4.270 4.350 0.003 0.000 0.263 119 T C 1.833 176.506 174.700 -0.045 0.000 1.040 119 T CA 1.363 63.490 62.100 0.045 0.000 1.147 119 T CB -0.127 68.823 68.868 0.136 0.000 0.865 119 T HN 0.159 nan 8.240 nan 0.000 0.426 120 I N 0.630 121.117 120.570 -0.139 0.000 2.208 120 I HA -0.175 3.997 4.170 0.003 0.000 0.245 120 I C 2.861 178.902 176.117 -0.127 0.000 1.097 120 I CA 1.183 62.319 61.300 -0.272 0.000 1.363 120 I CB -0.296 37.388 38.000 -0.526 0.000 1.051 120 I HN 0.112 nan 8.210 nan 0.000 0.413 121 R N 0.721 121.179 120.500 -0.069 0.000 2.105 121 R HA -0.225 4.117 4.340 0.003 0.000 0.239 121 R C 1.957 178.303 176.300 0.077 0.000 1.135 121 R CA 1.996 58.103 56.100 0.012 0.000 0.967 121 R CB -0.275 30.026 30.300 0.001 0.000 0.861 121 R HN 0.302 nan 8.270 nan 0.000 0.442 122 N N 0.197 118.956 118.700 0.097 0.000 2.416 122 N HA 0.014 4.756 4.740 0.003 0.000 0.177 122 N C 1.616 177.243 175.510 0.194 0.000 1.036 122 N CA 0.475 53.645 53.050 0.200 0.000 0.901 122 N CB 0.090 38.745 38.487 0.281 0.000 0.976 122 N HN 0.205 nan 8.380 nan 0.000 0.444 123 I N 0.237 120.810 120.570 0.004 0.000 2.252 123 I HA -0.225 3.947 4.170 0.003 0.000 0.245 123 I C 1.337 177.469 176.117 0.026 0.000 1.102 123 I CA 0.946 62.180 61.300 -0.110 0.000 1.385 123 I CB -0.202 37.715 38.000 -0.139 0.000 1.064 123 I HN 0.117 nan 8.210 nan 0.000 0.414 124 D N 0.745 121.227 120.400 0.137 0.000 2.123 124 D HA -0.193 4.449 4.640 0.003 0.000 0.196 124 D C 2.011 178.343 176.300 0.053 0.000 0.992 124 D CA 1.203 55.270 54.000 0.112 0.000 0.833 124 D CB -0.314 40.620 40.800 0.222 0.000 0.954 124 D HN 0.183 nan 8.370 nan 0.000 0.455 125 L N 0.661 121.962 121.223 0.130 0.000 2.093 125 L HA -0.025 4.317 4.340 0.003 0.000 0.208 125 L C 2.025 179.024 176.870 0.215 0.000 1.085 125 L CA 1.612 56.555 54.840 0.172 0.000 0.755 125 L CB -0.660 41.535 42.059 0.226 0.000 0.904 125 L HN -0.038 nan 8.230 nan 0.000 0.435 126 A N -1.222 121.736 122.820 0.230 0.000 1.897 126 A HA -0.082 4.240 4.320 0.003 0.000 0.215 126 A C 2.239 179.874 177.584 0.086 0.000 1.181 126 A CA 1.628 53.812 52.037 0.244 0.000 0.620 126 A CB -1.010 18.152 19.000 0.269 0.000 0.821 126 A HN 0.265 nan 8.150 nan 0.000 0.443 127 V N 0.077 119.943 119.914 -0.080 0.000 2.287 127 V HA -0.317 3.805 4.120 0.003 0.000 0.248 127 V C 2.499 178.531 176.094 -0.103 0.000 1.053 127 V CA 2.470 64.637 62.300 -0.221 0.000 1.027 127 V CB -0.765 30.649 31.823 -0.681 0.000 0.646 127 V HN 0.730 nan 8.190 nan 0.000 0.447 128 E N -0.199 119.971 120.200 -0.050 0.000 2.085 128 E HA -0.207 4.145 4.350 0.003 0.000 0.194 128 E C 2.015 178.646 176.600 0.051 0.000 0.994 128 E CA 1.234 57.641 56.400 0.012 0.000 0.801 128 E CB -0.132 29.596 29.700 0.046 0.000 0.743 128 E HN 0.534 nan 8.360 nan 0.000 0.453 129 L N -0.610 120.676 121.223 0.105 0.000 2.610 129 L HA 0.070 4.412 4.340 0.003 0.000 0.232 129 L C 1.217 178.150 176.870 0.106 0.000 1.149 129 L CA 0.472 55.396 54.840 0.139 0.000 0.872 129 L CB -0.054 42.159 42.059 0.257 0.000 0.992 129 L HN 0.443 nan 8.230 nan 0.000 0.447 130 G N 0.163 109.001 108.800 0.063 0.000 2.137 130 G HA2 -0.249 3.713 3.960 0.003 0.000 0.237 130 G HA3 -0.249 3.713 3.960 0.003 0.000 0.237 130 G C 0.366 175.290 174.900 0.040 0.000 1.002 130 G CA 0.035 45.154 45.100 0.033 0.000 0.702 130 G HN 0.498 nan 8.290 nan 0.000 0.515 131 A N -0.459 122.398 122.820 0.062 0.000 2.445 131 A HA 0.647 4.969 4.320 0.003 0.000 0.242 131 A C 1.045 178.630 177.584 0.002 0.000 1.075 131 A CA 0.898 52.966 52.037 0.051 0.000 0.777 131 A CB 0.323 19.363 19.000 0.067 0.000 1.013 131 A HN 0.521 nan 8.150 nan 0.000 0.493 132 E N 0.121 120.319 120.200 -0.005 0.000 2.431 132 E HA 0.076 4.428 4.350 0.003 0.000 0.200 132 E C -0.454 176.110 176.600 -0.060 0.000 0.995 132 E CA 0.457 56.833 56.400 -0.041 0.000 0.915 132 E CB 0.575 30.251 29.700 -0.040 0.000 0.930 132 E HN 0.616 nan 8.360 nan 0.000 0.496 133 T N 0.285 114.818 114.554 -0.035 0.000 2.848 133 T HA 0.297 4.649 4.350 0.003 0.000 0.285 133 T C -1.617 173.059 174.700 -0.039 0.000 0.995 133 T CA -0.542 61.539 62.100 -0.032 0.000 0.970 133 T CB 1.315 70.184 68.868 0.003 0.000 0.976 133 T HN 0.009 nan 8.240 nan 0.000 0.441 134 Y N 3.057 123.279 120.300 -0.131 0.000 2.334 134 Y HA 0.596 5.148 4.550 0.003 0.000 0.336 134 Y C -0.576 175.390 175.900 0.111 0.000 0.960 134 Y CA -0.659 57.409 58.100 -0.053 0.000 1.164 134 Y CB 0.857 39.271 38.460 -0.076 0.000 1.155 134 Y HN 0.407 nan 8.280 nan 0.000 0.478 135 V N 5.425 125.178 119.914 -0.268 0.000 2.539 135 V HA 0.722 4.844 4.120 0.003 0.000 0.292 135 V C -0.280 175.887 176.094 0.122 0.000 1.045 135 V CA -0.500 61.780 62.300 -0.034 0.000 0.945 135 V CB 1.352 33.069 31.823 -0.177 0.000 0.993 135 V HN 0.865 nan 8.190 nan 0.000 0.464 136 A N 4.840 127.858 122.820 0.331 0.000 2.310 136 A HA 0.590 4.912 4.320 0.003 0.000 0.304 136 A C -1.398 176.399 177.584 0.354 0.000 1.231 136 A CA -0.461 51.814 52.037 0.397 0.000 0.799 136 A CB 0.475 19.894 19.000 0.699 0.000 1.162 136 A HN 0.924 nan 8.150 nan 0.000 0.486 137 W N 3.561 124.906 121.300 0.075 0.000 2.296 137 W HA 0.561 5.223 4.660 0.004 0.000 0.316 137 W C 0.344 176.838 176.519 -0.042 0.000 1.022 137 W CA -1.143 56.217 57.345 0.024 0.000 1.324 137 W CB 1.196 30.649 29.460 -0.012 0.000 1.227 137 W HN 0.755 nan 8.180 nan 0.000 0.409 138 G N 3.896 112.451 108.800 -0.408 0.000 3.343 138 G HA2 0.293 4.255 3.960 0.003 0.000 0.264 138 G HA3 0.293 4.255 3.960 0.003 0.000 0.264 138 G C 0.951 175.276 174.900 -0.959 0.000 0.884 138 G CA 0.051 44.809 45.100 -0.570 0.000 1.916 138 G HN 0.857 nan 8.290 nan 0.000 0.618 139 G N 1.315 109.064 108.800 -1.752 0.000 2.450 139 G HA2 -0.171 3.791 3.960 0.003 0.000 0.220 139 G HA3 -0.171 3.791 3.960 0.003 0.000 0.220 139 G C 1.657 176.057 174.900 -0.834 0.000 1.130 139 G CA 0.163 44.011 45.100 -2.086 0.000 0.760 139 G HN 0.458 nan 8.290 nan 0.000 0.557 140 R N 0.469 120.643 120.500 -0.544 0.000 2.432 140 R HA 0.123 4.465 4.340 0.003 0.000 0.260 140 R C -0.309 175.866 176.300 -0.208 0.000 0.935 140 R CA -0.013 55.927 56.100 -0.266 0.000 1.080 140 R CB 0.471 30.694 30.300 -0.128 0.000 1.155 140 R HN 0.315 nan 8.270 nan 0.000 0.531 141 E N 1.502 121.546 120.200 -0.260 0.000 2.003 141 E HA 0.410 4.762 4.350 0.003 0.000 0.279 141 E C 0.601 177.117 176.600 -0.141 0.000 1.132 141 E CA -0.083 56.214 56.400 -0.172 0.000 0.888 141 E CB 1.078 30.674 29.700 -0.173 0.000 1.056 141 E HN 0.337 nan 8.360 nan 0.000 0.399 142 G N 0.891 109.634 108.800 -0.096 0.000 2.399 142 G HA2 0.557 4.519 3.960 0.003 0.000 0.256 142 G HA3 0.557 4.519 3.960 0.003 0.000 0.256 142 G C -1.611 173.257 174.900 -0.053 0.000 1.236 142 G CA -0.040 45.013 45.100 -0.078 0.000 0.914 142 G HN 0.646 nan 8.290 nan 0.000 0.482 143 A N -1.566 121.227 122.820 -0.045 0.000 2.608 143 A HA 0.765 5.087 4.320 0.003 0.000 0.292 143 A C -0.285 177.284 177.584 -0.025 0.000 1.066 143 A CA 0.177 52.196 52.037 -0.030 0.000 0.676 143 A CB 1.411 20.397 19.000 -0.022 0.000 1.277 143 A HN 0.559 nan 8.150 nan 0.000 0.413 144 E N 0.141 120.330 120.200 -0.019 0.000 2.415 144 E HA 0.188 4.540 4.350 0.003 0.000 0.197 144 E C 0.423 177.017 176.600 -0.009 0.000 1.007 144 E CA 1.163 57.555 56.400 -0.013 0.000 0.890 144 E CB 0.561 30.255 29.700 -0.011 0.000 0.891 144 E HN 0.731 nan 8.360 nan 0.000 0.496 145 S N -2.115 113.579 115.700 -0.009 0.000 2.595 145 S HA 0.595 5.067 4.470 0.003 0.000 0.281 145 S C 1.136 175.733 174.600 -0.005 0.000 1.117 145 S CA -0.572 57.624 58.200 -0.006 0.000 0.873 145 S CB 1.449 64.647 63.200 -0.005 0.000 1.108 145 S HN 0.028 nan 8.310 nan 0.000 0.477 146 G N 0.593 109.391 108.800 -0.003 0.000 2.422 146 G HA2 0.108 4.070 3.960 0.003 0.000 0.218 146 G HA3 0.108 4.070 3.960 0.003 0.000 0.218 146 G C 1.090 175.990 174.900 -0.001 0.000 1.146 146 G CA 0.642 45.741 45.100 -0.001 0.000 0.769 146 G HN 1.074 nan 8.290 nan 0.000 0.547 147 G N 0.206 109.006 108.800 -0.001 0.000 2.777 147 G HA2 0.298 4.260 3.960 0.003 0.000 0.211 147 G HA3 0.298 4.260 3.960 0.003 0.000 0.211 147 G C 1.718 176.618 174.900 -0.000 0.000 1.149 147 G CA 1.065 46.165 45.100 0.000 0.000 0.785 147 G HN 0.556 nan 8.290 nan 0.000 0.536 148 A N -0.568 122.250 122.820 -0.002 0.000 2.066 148 A HA 0.308 4.630 4.320 0.003 0.000 0.218 148 A C 1.166 178.748 177.584 -0.002 0.000 1.157 148 A CA 1.031 53.066 52.037 -0.003 0.000 0.670 148 A CB 0.024 19.020 19.000 -0.006 0.000 0.804 148 A HN 0.199 nan 8.150 nan 0.000 0.453 149 K N 0.736 121.135 120.400 -0.002 0.000 2.601 149 K HA 0.208 4.530 4.320 0.003 0.000 0.249 149 K C -1.808 174.794 176.600 0.003 0.000 0.966 149 K CA -0.492 55.795 56.287 -0.001 0.000 0.827 149 K CB 1.046 33.541 32.500 -0.007 0.000 1.178 149 K HN 0.112 nan 8.250 nan 0.000 0.437 150 D N 4.513 124.917 120.400 0.007 0.000 2.338 150 D HA 0.044 4.686 4.640 0.003 0.000 0.255 150 D C 0.550 176.859 176.300 0.015 0.000 1.237 150 D CA 0.032 54.039 54.000 0.011 0.000 0.883 150 D CB 1.271 42.079 40.800 0.013 0.000 1.087 150 D HN 0.337 nan 8.370 nan 0.000 0.485 151 V N 5.546 125.470 119.914 0.015 0.000 2.667 151 V HA -0.163 3.959 4.120 0.003 0.000 0.252 151 V C 2.504 178.617 176.094 0.032 0.000 1.065 151 V CA 1.259 63.571 62.300 0.018 0.000 1.083 151 V CB -0.331 31.501 31.823 0.016 0.000 0.692 151 V HN 0.540 nan 8.190 nan 0.000 0.468 152 R N 0.009 120.529 120.500 0.034 0.000 2.092 152 R HA -0.131 4.211 4.340 0.003 0.000 0.231 152 R C 1.982 178.308 176.300 0.044 0.000 1.119 152 R CA 1.587 57.713 56.100 0.043 0.000 0.970 152 R CB -0.343 29.978 30.300 0.035 0.000 0.864 152 R HN 0.497 nan 8.270 nan 0.000 0.440 153 D N 0.632 121.052 120.400 0.033 0.000 2.149 153 D HA -0.072 4.570 4.640 0.003 0.000 0.201 153 D C 1.809 178.133 176.300 0.040 0.000 0.972 153 D CA 1.286 55.306 54.000 0.033 0.000 0.835 153 D CB -0.123 40.691 40.800 0.024 0.000 0.966 153 D HN 0.225 nan 8.370 nan 0.000 0.476 154 A N 0.756 123.598 122.820 0.036 0.000 1.933 154 A HA -0.099 4.223 4.320 0.003 0.000 0.218 154 A C 2.359 179.980 177.584 0.063 0.000 1.175 154 A CA 0.796 52.855 52.037 0.038 0.000 0.628 154 A CB -0.690 18.321 19.000 0.018 0.000 0.814 154 A HN 0.188 nan 8.150 nan 0.000 0.444 155 L N -0.616 120.655 121.223 0.081 0.000 2.141 155 L HA -0.158 4.184 4.340 0.003 0.000 0.209 155 L C 1.994 178.980 176.870 0.193 0.000 1.094 155 L CA 1.114 56.048 54.840 0.157 0.000 0.763 155 L CB -0.575 41.587 42.059 0.173 0.000 0.908 155 L HN 0.273 nan 8.230 nan 0.000 0.437 156 D N -0.007 120.460 120.400 0.112 0.000 2.123 156 D HA -0.154 4.487 4.640 0.003 0.000 0.196 156 D C 2.354 178.700 176.300 0.077 0.000 0.992 156 D CA 1.004 55.053 54.000 0.081 0.000 0.833 156 D CB -0.080 40.748 40.800 0.047 0.000 0.954 156 D HN 0.126 nan 8.370 nan 0.000 0.455 157 R N -0.141 120.400 120.500 0.069 0.000 2.115 157 R HA -0.002 4.339 4.340 0.003 0.000 0.226 157 R C 2.176 178.508 176.300 0.053 0.000 1.100 157 R CA 0.347 56.473 56.100 0.045 0.000 0.980 157 R CB -0.587 29.739 30.300 0.043 0.000 0.875 157 R HN 0.283 nan 8.270 nan 0.000 0.445 158 M N 1.185 120.866 119.600 0.135 0.000 2.156 158 M HA -0.120 4.362 4.480 0.003 0.000 0.264 158 M C 2.202 178.734 176.300 0.388 0.000 1.067 158 M CA 1.691 57.122 55.300 0.219 0.000 1.131 158 M CB -0.080 32.638 32.600 0.197 0.000 1.368 158 M HN -0.058 nan 8.290 nan 0.000 0.416 159 K N -0.198 120.449 120.400 0.411 0.000 2.097 159 K HA -0.235 4.087 4.320 0.003 0.000 0.206 159 K C 1.978 178.609 176.600 0.052 0.000 1.049 159 K CA 1.869 58.282 56.287 0.210 0.000 0.933 159 K CB -0.368 32.139 32.500 0.012 0.000 0.717 159 K HN 0.553 nan 8.250 nan 0.000 0.442 160 E N 0.087 120.294 120.200 0.012 0.000 2.058 160 E HA -0.227 4.125 4.350 0.003 0.000 0.194 160 E C 1.850 178.364 176.600 -0.143 0.000 0.997 160 E CA 1.208 57.576 56.400 -0.053 0.000 0.801 160 E CB -0.191 29.482 29.700 -0.045 0.000 0.746 160 E HN 0.476 nan 8.360 nan 0.000 0.450 161 A N 0.441 123.098 122.820 -0.272 0.000 1.865 161 A HA -0.177 4.145 4.320 0.003 0.000 0.217 161 A C 1.932 179.154 177.584 -0.603 0.000 1.191 161 A CA 1.484 53.142 52.037 -0.631 0.000 0.623 161 A CB -0.966 17.317 19.000 -1.194 0.000 0.826 161 A HN 0.343 nan 8.150 nan 0.000 0.444 162 F N 0.552 120.322 119.950 -0.300 0.000 2.234 162 F HA -0.110 4.419 4.527 0.003 0.000 0.299 162 F C 2.052 177.767 175.800 -0.142 0.000 1.087 162 F CA 1.455 59.317 58.000 -0.231 0.000 1.340 162 F CB -0.348 38.535 39.000 -0.195 0.000 1.031 162 F HN 0.214 nan 8.300 nan 0.000 0.500 163 D N 0.052 120.468 120.400 0.026 0.000 2.144 163 D HA -0.113 4.529 4.640 0.003 0.000 0.200 163 D C 2.488 178.809 176.300 0.036 0.000 0.978 163 D CA 0.981 55.006 54.000 0.042 0.000 0.833 163 D CB -0.427 40.368 40.800 -0.008 0.000 0.961 163 D HN 0.226 nan 8.370 nan 0.000 0.470 164 L N 0.278 121.477 121.223 -0.040 0.000 2.046 164 L HA -0.125 4.217 4.340 0.003 0.000 0.208 164 L C 2.512 179.383 176.870 0.002 0.000 1.077 164 L CA 0.653 55.470 54.840 -0.038 0.000 0.747 164 L CB -0.315 41.681 42.059 -0.106 0.000 0.896 164 L HN 0.038 nan 8.230 nan 0.000 0.432 165 L N -0.660 120.523 121.223 -0.066 0.000 2.131 165 L HA -0.129 4.213 4.340 0.003 0.000 0.210 165 L C 2.629 179.610 176.870 0.185 0.000 1.092 165 L CA 1.256 56.099 54.840 0.004 0.000 0.759 165 L CB -1.144 40.766 42.059 -0.249 0.000 0.903 165 L HN 0.329 nan 8.230 nan 0.000 0.435 166 G N -0.708 108.193 108.800 0.168 0.000 2.408 166 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 166 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 166 G C 1.484 176.498 174.900 0.190 0.000 1.150 166 G CA 0.427 45.686 45.100 0.265 0.000 0.776 166 G HN 0.373 nan 8.290 nan 0.000 0.542 167 E N -0.728 119.559 120.200 0.144 0.000 2.072 167 E HA -0.168 4.184 4.350 0.003 0.000 0.191 167 E C 2.008 178.664 176.600 0.093 0.000 0.985 167 E CA 0.727 57.185 56.400 0.096 0.000 0.801 167 E CB -0.231 29.513 29.700 0.074 0.000 0.750 167 E HN 0.502 nan 8.360 nan 0.000 0.452 168 Y N 0.862 121.175 120.300 0.021 0.000 2.070 168 Y HA -0.264 4.288 4.550 0.003 0.000 0.280 168 Y C 2.143 178.022 175.900 -0.035 0.000 1.148 168 Y CA 1.598 59.695 58.100 -0.006 0.000 1.125 168 Y CB -0.607 37.864 38.460 0.019 0.000 0.975 168 Y HN -0.136 nan 8.280 nan 0.000 0.492 169 V N 0.327 120.265 119.914 0.040 0.000 2.332 169 V HA -0.368 3.754 4.120 0.003 0.000 0.248 169 V C 2.546 178.545 176.094 -0.158 0.000 1.055 169 V CA 2.749 65.023 62.300 -0.044 0.000 1.038 169 V CB -1.282 30.684 31.823 0.238 0.000 0.651 169 V HN 0.763 nan 8.190 nan 0.000 0.450 170 T N -1.857 112.659 114.554 -0.063 0.000 2.867 170 T HA -0.162 4.189 4.350 0.003 0.000 0.268 170 T C 1.973 176.583 174.700 -0.151 0.000 1.057 170 T CA 1.571 63.625 62.100 -0.077 0.000 1.136 170 T CB -0.486 68.373 68.868 -0.014 0.000 0.874 170 T HN 0.601 nan 8.240 nan 0.000 0.466 171 S N 1.230 116.812 115.700 -0.198 0.000 2.428 171 S HA -0.069 4.403 4.470 0.003 0.000 0.230 171 S C 2.055 176.457 174.600 -0.331 0.000 1.014 171 S CA 0.259 58.332 58.200 -0.210 0.000 0.957 171 S CB -0.452 62.651 63.200 -0.162 0.000 0.784 171 S HN 0.414 nan 8.310 nan 0.000 0.499 172 Q N 0.642 120.094 119.800 -0.581 0.000 2.444 172 Q HA 0.212 4.554 4.340 0.003 0.000 0.206 172 Q C 1.452 177.115 176.000 -0.562 0.000 0.948 172 Q CA 0.651 55.984 55.803 -0.782 0.000 0.946 172 Q CB -0.260 27.484 28.738 -1.657 0.000 1.027 172 Q HN 0.823 nan 8.270 nan 0.000 0.513 173 G N 1.122 109.717 108.800 -0.342 0.000 2.179 173 G HA2 -0.279 3.683 3.960 0.003 0.000 0.257 173 G HA3 -0.279 3.683 3.960 0.003 0.000 0.257 173 G C -0.365 174.512 174.900 -0.039 0.000 1.010 173 G CA 0.084 45.092 45.100 -0.154 0.000 0.736 173 G HN 0.205 nan 8.290 nan 0.000 0.513 174 Y N 0.136 120.374 120.300 -0.104 0.000 2.336 174 Y HA 0.411 4.963 4.550 0.003 0.000 0.331 174 Y C 0.834 176.683 175.900 -0.084 0.000 1.211 174 Y CA -1.422 56.625 58.100 -0.088 0.000 1.346 174 Y CB 0.714 39.115 38.460 -0.097 0.000 1.271 174 Y HN 0.109 nan 8.280 nan 0.000 0.538 175 D N 3.057 123.512 120.400 0.092 0.000 2.557 175 D HA 0.393 5.035 4.640 0.003 0.000 0.236 175 D C -0.921 175.346 176.300 -0.054 0.000 1.154 175 D CA 0.239 54.238 54.000 -0.003 0.000 0.985 175 D CB -0.162 40.629 40.800 -0.014 0.000 1.010 175 D HN 0.382 nan 8.370 nan 0.000 0.516 176 I N 0.465 120.982 120.570 -0.089 0.000 2.775 176 I HA 0.437 4.609 4.170 0.003 0.000 0.295 176 I C -1.221 174.728 176.117 -0.280 0.000 1.287 176 I CA -0.694 60.502 61.300 -0.173 0.000 1.029 176 I CB 1.447 39.333 38.000 -0.190 0.000 1.282 176 I HN -0.051 nan 8.210 nan 0.000 0.426 177 R N 4.869 125.192 120.500 -0.295 0.000 2.832 177 R HA 0.622 4.964 4.340 0.003 0.000 0.271 177 R C -1.663 174.482 176.300 -0.259 0.000 0.996 177 R CA -0.659 55.287 56.100 -0.258 0.000 0.977 177 R CB 1.804 32.010 30.300 -0.158 0.000 1.168 177 R HN 0.308 nan 8.270 nan 0.000 0.482 178 F N 0.401 120.460 119.950 0.181 0.000 2.425 178 F HA 0.582 5.111 4.527 0.003 0.000 0.331 178 F C 0.284 176.285 175.800 0.336 0.000 1.085 178 F CA -0.672 57.496 58.000 0.280 0.000 1.028 178 F CB 1.913 41.088 39.000 0.291 0.000 1.177 178 F HN 0.460 nan 8.300 nan 0.000 0.487 179 A N 4.218 127.312 122.820 0.456 0.000 2.332 179 A HA 0.710 5.032 4.320 0.003 0.000 0.300 179 A C -0.704 177.030 177.584 0.250 0.000 1.153 179 A CA -0.576 51.628 52.037 0.279 0.000 0.764 179 A CB 0.295 19.445 19.000 0.250 0.000 1.174 179 A HN 0.725 nan 8.150 nan 0.000 0.467 180 I N 1.663 122.329 120.570 0.160 0.000 2.474 180 I HA 0.207 4.379 4.170 0.003 0.000 0.287 180 I C 0.594 176.811 176.117 0.167 0.000 1.048 180 I CA 0.023 61.410 61.300 0.147 0.000 1.383 180 I CB 1.343 39.345 38.000 0.003 0.000 1.412 180 I HN 0.765 nan 8.210 nan 0.000 0.531 181 E N 8.783 129.124 120.200 0.236 0.000 2.073 181 E HA 0.379 4.731 4.350 0.003 0.000 0.269 181 E C -2.469 174.331 176.600 0.333 0.000 0.917 181 E CA -2.004 54.560 56.400 0.274 0.000 0.757 181 E CB 1.257 31.133 29.700 0.294 0.000 1.111 181 E HN 0.251 nan 8.360 nan 0.000 0.410 182 P HA 0.264 nan 4.420 nan 0.000 0.279 182 P C -1.300 176.158 177.300 0.264 0.000 1.252 182 P CA -0.529 62.705 63.100 0.222 0.000 0.811 182 P CB 1.140 32.937 31.700 0.161 0.000 1.035 183 K N 1.736 122.210 120.400 0.124 0.000 2.557 183 K HA 0.332 4.654 4.320 0.003 0.000 0.257 183 K C -2.438 174.137 176.600 -0.042 0.000 0.933 183 K CA -1.667 54.581 56.287 -0.065 0.000 0.820 183 K CB 2.328 34.643 32.500 -0.308 0.000 1.330 183 K HN 0.038 nan 8.250 nan 0.000 0.432 184 P HA -0.055 nan 4.420 nan 0.000 0.221 184 P C -0.687 176.581 177.300 -0.053 0.000 1.155 184 P CA 0.770 63.838 63.100 -0.054 0.000 0.812 184 P CB 0.043 31.726 31.700 -0.028 0.000 0.801 185 N N -1.339 117.335 118.700 -0.043 0.000 3.185 185 N HA 0.089 4.831 4.740 0.003 0.000 0.238 185 N C -1.417 174.090 175.510 -0.004 0.000 1.451 185 N CA -0.498 52.537 53.050 -0.026 0.000 0.888 185 N CB 1.439 39.918 38.487 -0.012 0.000 1.413 185 N HN -0.084 nan 8.380 nan 0.000 0.511 186 E N -0.100 120.107 120.200 0.013 0.000 7.439 186 E HA -0.092 4.260 4.350 0.003 0.000 0.300 186 E C -2.240 174.412 176.600 0.088 0.000 0.813 186 E CA -0.110 56.317 56.400 0.045 0.000 1.419 186 E CB 0.138 29.876 29.700 0.063 0.000 0.921 186 E HN 0.588 nan 8.360 nan 0.000 0.266 187 P HA 0.050 nan 4.420 nan 0.000 0.251 187 P C 0.037 177.331 177.300 -0.011 0.000 1.223 187 P CA 0.225 63.340 63.100 0.025 0.000 0.796 187 P CB 0.317 32.033 31.700 0.027 0.000 1.068 188 R N 0.024 120.499 120.500 -0.042 0.000 2.500 188 R HA 0.354 4.696 4.340 0.003 0.000 0.275 188 R C 1.945 178.228 176.300 -0.029 0.000 1.051 188 R CA 0.027 56.099 56.100 -0.046 0.000 1.088 188 R CB -0.754 29.500 30.300 -0.077 0.000 1.063 188 R HN -0.015 nan 8.270 nan 0.000 0.511 189 G N 1.080 109.867 108.800 -0.023 0.000 2.513 189 G HA2 -0.198 3.764 3.960 0.003 0.000 0.219 189 G HA3 -0.198 3.764 3.960 0.003 0.000 0.219 189 G C -0.043 174.844 174.900 -0.021 0.000 1.160 189 G CA 1.010 46.101 45.100 -0.014 0.000 0.767 189 G HN 0.506 nan 8.290 nan 0.000 0.571 190 D N -0.803 119.576 120.400 -0.035 0.000 2.896 190 D HA 0.475 5.117 4.640 0.003 0.000 0.241 190 D C -0.730 175.529 176.300 -0.068 0.000 1.188 190 D CA -0.394 53.577 54.000 -0.047 0.000 0.879 190 D CB 2.379 43.153 40.800 -0.043 0.000 1.553 190 D HN 0.032 nan 8.370 nan 0.000 0.515 191 I N 1.817 122.337 120.570 -0.084 0.000 2.460 191 I HA 0.289 4.461 4.170 0.003 0.000 0.298 191 I C 0.441 176.486 176.117 -0.120 0.000 0.989 191 I CA -0.822 60.411 61.300 -0.111 0.000 1.173 191 I CB 1.666 39.596 38.000 -0.116 0.000 1.338 191 I HN 0.114 nan 8.210 nan 0.000 0.456 192 L N 5.917 127.064 121.223 -0.126 0.000 2.452 192 L HA 0.217 4.559 4.340 0.003 0.000 0.267 192 L C 0.244 177.028 176.870 -0.144 0.000 1.188 192 L CA -0.611 54.154 54.840 -0.126 0.000 0.821 192 L CB 0.239 42.227 42.059 -0.117 0.000 1.102 192 L HN 0.533 nan 8.230 nan 0.000 0.470 193 L N 2.022 123.157 121.223 -0.146 0.000 3.746 193 L HA -0.177 4.165 4.340 0.003 0.000 0.542 193 L C -1.654 175.150 176.870 -0.111 0.000 1.268 193 L CA -0.509 54.268 54.840 -0.105 0.000 0.818 193 L CB -1.110 40.868 42.059 -0.134 0.000 1.472 193 L HN 0.603 nan 8.230 nan 0.000 0.843 194 P HA -0.045 nan 4.420 nan 0.000 0.229 194 P C 0.748 178.009 177.300 -0.065 0.000 1.160 194 P CA 1.486 64.472 63.100 -0.189 0.000 0.777 194 P CB 0.283 31.805 31.700 -0.297 0.000 0.814 195 T N -5.420 109.147 114.554 0.022 0.000 2.865 195 T HA 0.346 4.698 4.350 0.003 0.000 0.294 195 T C 0.991 175.817 174.700 0.210 0.000 1.119 195 T CA -0.672 61.533 62.100 0.175 0.000 1.007 195 T CB 1.357 70.371 68.868 0.244 0.000 1.225 195 T HN -0.302 nan 8.240 nan 0.000 0.515 196 V N 1.577 121.593 119.914 0.171 0.000 2.324 196 V HA -0.065 4.057 4.120 0.003 0.000 0.250 196 V C 2.856 179.017 176.094 0.111 0.000 1.060 196 V CA 2.835 65.209 62.300 0.123 0.000 1.042 196 V CB -1.391 30.478 31.823 0.076 0.000 0.650 196 V HN 1.101 nan 8.190 nan 0.000 0.450 197 G N -1.071 107.797 108.800 0.113 0.000 2.459 197 G HA2 -0.310 3.652 3.960 0.003 0.000 0.217 197 G HA3 -0.310 3.652 3.960 0.003 0.000 0.217 197 G C 1.279 176.189 174.900 0.016 0.000 1.183 197 G CA 1.340 46.462 45.100 0.037 0.000 0.776 197 G HN 0.639 nan 8.290 nan 0.000 0.552 198 H N 0.701 119.800 119.070 0.048 0.000 2.387 198 H HA 0.184 4.742 4.556 0.003 0.000 0.299 198 H C 2.785 178.153 175.328 0.067 0.000 1.090 198 H CA 1.295 57.373 56.048 0.050 0.000 1.332 198 H CB -0.186 29.592 29.762 0.028 0.000 1.386 198 H HN 0.425 nan 8.280 nan 0.000 0.516 199 A N 0.606 123.533 122.820 0.179 0.000 1.897 199 A HA -0.059 4.263 4.320 0.003 0.000 0.215 199 A C 2.279 179.939 177.584 0.126 0.000 1.181 199 A CA 1.004 53.116 52.037 0.126 0.000 0.620 199 A CB -0.668 18.383 19.000 0.084 0.000 0.821 199 A HN 0.313 nan 8.150 nan 0.000 0.443 200 L N -0.627 120.646 121.223 0.082 0.000 2.046 200 L HA -0.204 4.137 4.340 0.003 0.000 0.208 200 L C 3.075 179.975 176.870 0.051 0.000 1.077 200 L CA 1.128 55.997 54.840 0.048 0.000 0.747 200 L CB -0.550 41.533 42.059 0.040 0.000 0.896 200 L HN 0.427 nan 8.230 nan 0.000 0.432 201 A N -0.271 122.587 122.820 0.064 0.000 1.933 201 A HA -0.258 4.064 4.320 0.003 0.000 0.218 201 A C 2.176 179.800 177.584 0.066 0.000 1.175 201 A CA 1.433 53.499 52.037 0.048 0.000 0.628 201 A CB -0.796 18.222 19.000 0.029 0.000 0.814 201 A HN 0.413 nan 8.150 nan 0.000 0.444 202 F N 0.599 120.527 119.950 -0.036 0.000 2.134 202 F HA -0.152 4.377 4.527 0.003 0.000 0.299 202 F C 1.861 177.593 175.800 -0.113 0.000 1.097 202 F CA 1.690 59.656 58.000 -0.056 0.000 1.264 202 F CB -0.280 38.692 39.000 -0.047 0.000 1.001 202 F HN 0.170 nan 8.300 nan 0.000 0.479 203 I N 0.380 120.867 120.570 -0.138 0.000 2.335 203 I HA -0.253 3.919 4.170 0.003 0.000 0.251 203 I C 2.020 177.977 176.117 -0.266 0.000 1.129 203 I CA 1.164 62.295 61.300 -0.282 0.000 1.402 203 I CB -0.450 37.492 38.000 -0.097 0.000 1.069 203 I HN 0.106 nan 8.210 nan 0.000 0.424 204 E N 0.487 120.587 120.200 -0.167 0.000 2.418 204 E HA -0.095 4.257 4.350 0.003 0.000 0.197 204 E C 1.759 178.263 176.600 -0.159 0.000 1.026 204 E CA 0.553 56.882 56.400 -0.118 0.000 0.862 204 E CB -0.052 29.609 29.700 -0.065 0.000 0.799 204 E HN 0.369 nan 8.360 nan 0.000 0.518 205 R N 0.008 120.348 120.500 -0.266 0.000 2.334 205 R HA 0.226 4.568 4.340 0.003 0.000 0.216 205 R C 0.879 176.983 176.300 -0.326 0.000 0.905 205 R CA -0.118 55.821 56.100 -0.269 0.000 1.064 205 R CB -0.066 30.064 30.300 -0.283 0.000 1.046 205 R HN 0.151 nan 8.270 nan 0.000 0.508 206 L N 0.743 121.730 121.223 -0.393 0.000 2.466 206 L HA 0.080 4.422 4.340 0.003 0.000 0.257 206 L C 1.799 178.575 176.870 -0.156 0.000 1.189 206 L CA -0.431 54.193 54.840 -0.360 0.000 0.813 206 L CB 0.572 42.287 42.059 -0.574 0.000 1.118 206 L HN -0.121 nan 8.230 nan 0.000 0.471 207 E N 1.079 121.232 120.200 -0.080 0.000 2.077 207 E HA -0.106 4.246 4.350 0.003 0.000 0.193 207 E C 0.361 176.989 176.600 0.046 0.000 0.989 207 E CA 1.416 57.810 56.400 -0.010 0.000 0.800 207 E CB 0.090 29.799 29.700 0.015 0.000 0.746 207 E HN 0.404 nan 8.360 nan 0.000 0.452 208 R N 0.284 120.867 120.500 0.139 0.000 2.587 208 R HA 0.223 4.564 4.340 0.003 0.000 0.283 208 R C -2.053 174.427 176.300 0.299 0.000 1.472 208 R CA -1.364 54.847 56.100 0.186 0.000 1.578 208 R CB 1.029 31.444 30.300 0.192 0.000 1.130 208 R HN -0.064 nan 8.270 nan 0.000 0.602 209 P HA -0.234 nan 4.420 nan 0.000 0.221 209 P C 1.057 178.524 177.300 0.277 0.000 1.145 209 P CA 1.073 64.294 63.100 0.202 0.000 0.795 209 P CB 0.303 32.036 31.700 0.055 0.000 0.775 210 E N 0.147 120.469 120.200 0.205 0.000 2.418 210 E HA -0.108 4.244 4.350 0.003 0.000 0.197 210 E C 1.573 178.304 176.600 0.217 0.000 1.026 210 E CA 0.797 57.307 56.400 0.184 0.000 0.862 210 E CB -1.074 28.692 29.700 0.110 0.000 0.799 210 E HN 0.319 nan 8.360 nan 0.000 0.518 211 L N -0.132 121.189 121.223 0.163 0.000 2.558 211 L HA 0.119 4.461 4.340 0.003 0.000 0.225 211 L C 0.066 176.902 176.870 -0.056 0.000 1.128 211 L CA 0.263 55.078 54.840 -0.042 0.000 0.868 211 L CB -0.015 41.864 42.059 -0.300 0.000 1.006 211 L HN -0.005 nan 8.230 nan 0.000 0.454 212 Y N -1.022 119.480 120.300 0.336 0.000 2.425 212 Y HA 0.663 5.215 4.550 0.003 0.000 0.344 212 Y C 0.576 176.324 175.900 -0.255 0.000 0.969 212 Y CA -0.825 57.392 58.100 0.196 0.000 1.052 212 Y CB 1.707 40.189 38.460 0.036 0.000 1.215 212 Y HN -0.165 nan 8.280 nan 0.000 0.451 213 G N 0.502 108.968 108.800 -0.556 0.000 3.135 213 G HA2 0.681 4.643 3.960 0.003 0.000 0.278 213 G HA3 0.681 4.643 3.960 0.003 0.000 0.278 213 G C -1.300 173.368 174.900 -0.388 0.000 1.302 213 G CA -0.797 43.639 45.100 -1.107 0.000 0.880 213 G HN 0.699 nan 8.290 nan 0.000 0.574 214 V N -1.933 117.815 119.914 -0.277 0.000 2.815 214 V HA 0.772 4.894 4.120 0.003 0.000 0.314 214 V C -0.737 175.393 176.094 0.060 0.000 1.064 214 V CA -1.215 61.060 62.300 -0.041 0.000 0.952 214 V CB 1.935 33.752 31.823 -0.010 0.000 1.020 214 V HN 0.619 nan 8.190 nan 0.000 0.439 215 N N 3.165 121.941 118.700 0.126 0.000 2.851 215 N HA 0.546 5.288 4.740 0.003 0.000 0.248 215 N C -2.915 172.699 175.510 0.174 0.000 1.221 215 N CA -1.789 51.372 53.050 0.184 0.000 0.847 215 N CB 1.320 39.924 38.487 0.194 0.000 1.150 215 N HN 0.525 nan 8.380 nan 0.000 0.507 216 P HA 0.147 nan 4.420 nan 0.000 0.274 216 P C -0.893 176.559 177.300 0.254 0.000 1.231 216 P CA -0.039 63.200 63.100 0.232 0.000 0.790 216 P CB 0.818 32.635 31.700 0.195 0.000 0.951 217 E N 0.983 121.285 120.200 0.170 0.000 2.248 217 E HA 0.209 4.561 4.350 0.003 0.000 0.267 217 E C 0.547 176.880 176.600 -0.446 0.000 0.877 217 E CA -0.743 55.544 56.400 -0.189 0.000 0.759 217 E CB 1.528 30.799 29.700 -0.714 0.000 1.182 217 E HN -0.005 nan 8.360 nan 0.000 0.418 218 V N 3.992 123.382 119.914 -0.873 0.000 2.231 218 V HA -0.274 3.847 4.120 0.003 0.000 0.248 218 V C 2.048 177.787 176.094 -0.592 0.000 1.054 218 V CA 2.587 64.077 62.300 -1.350 0.000 1.015 218 V CB -0.777 30.602 31.823 -0.740 0.000 0.638 218 V HN 0.927 nan 8.190 nan 0.000 0.444 219 G N -1.740 106.858 108.800 -0.337 0.000 2.432 219 G HA2 -0.240 3.722 3.960 0.003 0.000 0.219 219 G HA3 -0.240 3.722 3.960 0.003 0.000 0.219 219 G C 1.292 176.189 174.900 -0.006 0.000 1.135 219 G CA 1.025 46.036 45.100 -0.149 0.000 0.767 219 G HN 0.684 nan 8.290 nan 0.000 0.550 220 H N 0.075 119.082 119.070 -0.104 0.000 2.326 220 H HA -0.017 4.541 4.556 0.004 0.000 0.301 220 H C 2.546 177.889 175.328 0.025 0.000 1.081 220 H CA 0.902 56.933 56.048 -0.028 0.000 1.334 220 H CB 0.290 30.053 29.762 0.003 0.000 1.385 220 H HN 0.237 nan 8.280 nan 0.000 0.504 221 E N 1.086 121.412 120.200 0.211 0.000 2.153 221 E HA -0.151 4.201 4.350 0.003 0.000 0.194 221 E C 2.025 178.703 176.600 0.129 0.000 0.988 221 E CA 0.810 57.339 56.400 0.214 0.000 0.811 221 E CB -0.157 29.769 29.700 0.377 0.000 0.746 221 E HN 0.635 nan 8.360 nan 0.000 0.466 222 Q N -0.281 119.561 119.800 0.070 0.000 2.369 222 Q HA 0.057 4.399 4.340 0.003 0.000 0.206 222 Q C 1.946 177.956 176.000 0.016 0.000 0.963 222 Q CA 0.553 56.373 55.803 0.029 0.000 0.894 222 Q CB -0.088 28.637 28.738 -0.022 0.000 0.965 222 Q HN 0.269 nan 8.270 nan 0.000 0.475 223 M N -0.645 118.969 119.600 0.025 0.000 2.557 223 M HA -0.027 4.455 4.480 0.003 0.000 0.259 223 M C 1.531 177.843 176.300 0.020 0.000 1.086 223 M CA 0.679 55.986 55.300 0.011 0.000 1.096 223 M CB 0.310 32.917 32.600 0.012 0.000 1.424 223 M HN 0.116 nan 8.290 nan 0.000 0.488 224 A N -0.575 122.267 122.820 0.036 0.000 2.348 224 A HA 0.499 4.821 4.320 0.003 0.000 0.224 224 A C 1.538 179.144 177.584 0.036 0.000 1.227 224 A CA 0.451 52.510 52.037 0.037 0.000 0.885 224 A CB -0.403 18.628 19.000 0.052 0.000 0.933 224 A HN 0.554 nan 8.150 nan 0.000 0.506 225 G N -0.567 108.251 108.800 0.030 0.000 2.153 225 G HA2 -0.230 3.732 3.960 0.003 0.000 0.252 225 G HA3 -0.230 3.732 3.960 0.003 0.000 0.252 225 G C 0.143 175.058 174.900 0.026 0.000 0.994 225 G CA 0.590 45.702 45.100 0.021 0.000 0.698 225 G HN 0.450 nan 8.290 nan 0.000 0.521 226 L N -0.149 121.103 121.223 0.049 0.000 2.439 226 L HA 0.392 4.734 4.340 0.003 0.000 0.259 226 L C 0.755 177.654 176.870 0.047 0.000 1.129 226 L CA -1.018 53.854 54.840 0.052 0.000 0.803 226 L CB 0.750 42.862 42.059 0.088 0.000 1.161 226 L HN 0.159 nan 8.230 nan 0.000 0.462 227 N N 0.818 119.514 118.700 -0.006 0.000 2.415 227 N HA -0.003 4.739 4.740 0.003 0.000 0.246 227 N C 0.449 175.983 175.510 0.041 0.000 1.078 227 N CA 0.011 53.013 53.050 -0.079 0.000 0.942 227 N CB 0.638 38.879 38.487 -0.410 0.000 1.140 227 N HN 0.498 nan 8.380 nan 0.000 0.501 228 F N 6.850 126.787 119.950 -0.021 0.000 2.102 228 F HA 0.071 4.600 4.527 0.003 0.000 0.298 228 F C -0.907 174.921 175.800 0.047 0.000 1.105 228 F CA 1.022 59.037 58.000 0.026 0.000 1.239 228 F CB -0.876 38.148 39.000 0.040 0.000 0.991 228 F HN 0.479 nan 8.300 nan 0.000 0.474 229 P HA -0.196 nan 4.420 nan 0.000 0.216 229 P C 1.279 178.597 177.300 0.029 0.000 1.150 229 P CA 2.081 65.183 63.100 0.004 0.000 0.843 229 P CB -0.315 31.470 31.700 0.141 0.000 0.787 230 H N -1.684 117.322 119.070 -0.105 0.000 2.353 230 H HA -0.045 4.513 4.556 0.003 0.000 0.300 230 H C 2.196 177.444 175.328 -0.134 0.000 1.090 230 H CA 0.890 56.868 56.048 -0.118 0.000 1.327 230 H CB -0.534 29.170 29.762 -0.097 0.000 1.383 230 H HN 0.186 nan 8.280 nan 0.000 0.508 231 G N 1.188 109.978 108.800 -0.017 0.000 2.408 231 G HA2 -0.178 3.784 3.960 0.003 0.000 0.217 231 G HA3 -0.178 3.784 3.960 0.003 0.000 0.217 231 G C 1.572 176.371 174.900 -0.168 0.000 1.150 231 G CA 0.392 45.444 45.100 -0.080 0.000 0.776 231 G HN 0.167 nan 8.290 nan 0.000 0.542 232 I N 2.010 122.381 120.570 -0.332 0.000 2.286 232 I HA -0.119 4.053 4.170 0.003 0.000 0.248 232 I C 3.197 179.231 176.117 -0.138 0.000 1.115 232 I CA 1.042 62.155 61.300 -0.312 0.000 1.392 232 I CB -1.289 36.434 38.000 -0.460 0.000 1.065 232 I HN 0.254 nan 8.210 nan 0.000 0.418 233 A N 0.090 122.853 122.820 -0.095 0.000 1.933 233 A HA -0.267 4.055 4.320 0.003 0.000 0.218 233 A C 2.359 179.952 177.584 0.016 0.000 1.175 233 A CA 1.788 53.802 52.037 -0.039 0.000 0.628 233 A CB -0.711 18.243 19.000 -0.076 0.000 0.814 233 A HN 0.528 nan 8.150 nan 0.000 0.444 234 Q N -0.568 119.224 119.800 -0.014 0.000 2.124 234 Q HA -0.104 4.238 4.340 0.003 0.000 0.202 234 Q C 2.152 178.242 176.000 0.151 0.000 0.977 234 Q CA 1.553 57.395 55.803 0.065 0.000 0.850 234 Q CB -0.349 28.395 28.738 0.010 0.000 0.901 234 Q HN 0.608 nan 8.270 nan 0.000 0.429 235 A N 0.651 123.505 122.820 0.055 0.000 1.902 235 A HA -0.158 4.164 4.320 0.003 0.000 0.217 235 A C 2.036 179.662 177.584 0.070 0.000 1.181 235 A CA 1.196 53.258 52.037 0.042 0.000 0.623 235 A CB -0.733 18.254 19.000 -0.022 0.000 0.818 235 A HN 0.455 nan 8.150 nan 0.000 0.443 236 L N -2.551 118.714 121.223 0.070 0.000 2.042 236 L HA -0.224 4.118 4.340 0.003 0.000 0.210 236 L C 2.522 179.479 176.870 0.145 0.000 1.076 236 L CA 1.749 56.647 54.840 0.097 0.000 0.749 236 L CB -0.515 41.591 42.059 0.078 0.000 0.893 236 L HN 0.759 nan 8.230 nan 0.000 0.432 237 W N 0.797 122.087 121.300 -0.016 0.000 2.342 237 W HA -0.237 4.425 4.660 0.003 0.000 0.297 237 W C 2.316 178.833 176.519 -0.002 0.000 1.213 237 W CA 1.641 58.978 57.345 -0.013 0.000 1.251 237 W CB -0.079 29.363 29.460 -0.030 0.000 1.136 237 W HN 0.095 nan 8.180 nan 0.000 0.526 238 A N -0.120 122.737 122.820 0.061 0.000 2.208 238 A HA 0.342 4.664 4.320 0.003 0.000 0.209 238 A C 1.722 179.261 177.584 -0.075 0.000 1.161 238 A CA 1.029 53.006 52.037 -0.100 0.000 0.782 238 A CB -1.154 17.862 19.000 0.028 0.000 0.816 238 A HN 0.919 nan 8.150 nan 0.000 0.477 239 G N -0.559 108.236 108.800 -0.009 0.000 2.198 239 G HA2 -0.224 3.737 3.960 0.003 0.000 0.257 239 G HA3 -0.224 3.737 3.960 0.003 0.000 0.257 239 G C 0.471 175.452 174.900 0.135 0.000 1.042 239 G CA 0.584 45.718 45.100 0.056 0.000 0.791 239 G HN 0.343 nan 8.290 nan 0.000 0.502 240 K N -0.972 119.472 120.400 0.074 0.000 2.469 240 K HA 0.251 4.572 4.320 0.003 0.000 0.204 240 K C 0.641 177.190 176.600 -0.085 0.000 1.047 240 K CA -0.488 55.752 56.287 -0.079 0.000 1.072 240 K CB 0.711 33.117 32.500 -0.157 0.000 0.863 240 K HN 0.396 nan 8.250 nan 0.000 0.530 241 L N 2.176 123.480 121.223 0.135 0.000 2.401 241 L HA 0.191 4.533 4.340 0.003 0.000 0.283 241 L C 0.310 177.440 176.870 0.434 0.000 1.151 241 L CA 0.167 55.097 54.840 0.150 0.000 0.942 241 L CB -0.292 41.794 42.059 0.045 0.000 1.283 241 L HN -0.081 nan 8.230 nan 0.000 0.442 242 F N 2.929 122.975 119.950 0.160 0.000 2.569 242 F HA 0.222 4.751 4.527 0.003 0.000 0.295 242 F C 1.156 177.134 175.800 0.297 0.000 1.115 242 F CA 0.055 58.173 58.000 0.197 0.000 1.450 242 F CB -0.504 38.588 39.000 0.154 0.000 1.107 242 F HN 0.558 nan 8.300 nan 0.000 0.563 243 H N -1.686 117.582 119.070 0.330 0.000 2.950 243 H HA 0.464 5.022 4.556 0.004 0.000 0.307 243 H C -1.543 173.845 175.328 0.100 0.000 1.403 243 H CA -0.677 55.511 56.048 0.233 0.000 1.145 243 H CB 2.021 31.875 29.762 0.153 0.000 1.844 243 H HN -0.059 nan 8.280 nan 0.000 0.515 244 I N 1.962 122.456 120.570 -0.126 0.000 2.775 244 I HA 0.178 4.350 4.170 0.003 0.000 0.295 244 I C -1.579 174.521 176.117 -0.028 0.000 1.287 244 I CA -0.594 60.677 61.300 -0.047 0.000 1.029 244 I CB 2.217 40.092 38.000 -0.209 0.000 1.282 244 I HN 0.447 nan 8.210 nan 0.000 0.426 245 D N 7.451 127.888 120.400 0.062 0.000 2.344 245 D HA 0.545 5.186 4.640 0.003 0.000 0.239 245 D C -0.897 175.325 176.300 -0.131 0.000 1.064 245 D CA 0.069 54.085 54.000 0.026 0.000 0.829 245 D CB 2.023 42.873 40.800 0.085 0.000 1.129 245 D HN 0.301 nan 8.370 nan 0.000 0.506 246 L N 3.192 124.261 121.223 -0.256 0.000 2.317 246 L HA 0.562 4.904 4.340 0.003 0.000 0.281 246 L C 0.291 177.192 176.870 0.052 0.000 1.024 246 L CA -0.763 53.935 54.840 -0.236 0.000 0.810 246 L CB 1.069 42.728 42.059 -0.667 0.000 1.240 246 L HN 0.413 nan 8.230 nan 0.000 0.427 247 N N 1.355 120.154 118.700 0.166 0.000 3.441 247 N HA 0.543 5.285 4.740 0.003 0.000 0.313 247 N C -1.036 174.562 175.510 0.146 0.000 1.526 247 N CA -0.562 52.607 53.050 0.198 0.000 0.871 247 N CB 1.186 39.734 38.487 0.102 0.000 1.779 247 N HN 0.518 nan 8.380 nan 0.000 0.529 248 G N -1.398 107.426 108.800 0.040 0.000 2.519 248 G HA2 0.569 4.531 3.960 0.003 0.000 0.307 248 G HA3 0.569 4.531 3.960 0.003 0.000 0.307 248 G C -1.689 173.169 174.900 -0.070 0.000 1.266 248 G CA -0.332 44.742 45.100 -0.043 0.000 0.970 248 G HN 0.701 nan 8.290 nan 0.000 0.481 249 Q N 0.383 120.126 119.800 -0.094 0.000 2.284 249 Q HA 0.313 4.655 4.340 0.003 0.000 0.269 249 Q C -1.296 174.641 176.000 -0.105 0.000 1.026 249 Q CA -0.677 55.057 55.803 -0.115 0.000 0.831 249 Q CB 1.424 30.092 28.738 -0.116 0.000 1.322 249 Q HN 0.431 nan 8.270 nan 0.000 0.419 250 N N 3.265 121.895 118.700 -0.117 0.000 3.083 250 N HA 0.416 5.158 4.740 0.003 0.000 0.260 250 N C 0.013 175.474 175.510 -0.081 0.000 1.163 250 N CA 1.052 54.050 53.050 -0.087 0.000 1.060 250 N CB 0.728 39.171 38.487 -0.073 0.000 1.345 250 N HN 0.945 nan 8.380 nan 0.000 0.515 251 G N 1.113 109.874 108.800 -0.066 0.000 2.553 251 G HA2 -0.272 3.690 3.960 0.003 0.000 0.242 251 G HA3 -0.272 3.690 3.960 0.003 0.000 0.242 251 G C -0.209 174.661 174.900 -0.051 0.000 1.277 251 G CA -0.676 44.396 45.100 -0.046 0.000 0.910 251 G HN 0.425 nan 8.290 nan 0.000 0.576 252 I N 2.421 122.974 120.570 -0.028 0.000 2.281 252 I HA 0.472 4.644 4.170 0.003 0.000 0.293 252 I C 0.706 176.817 176.117 -0.011 0.000 1.085 252 I CA 0.143 61.433 61.300 -0.016 0.000 1.257 252 I CB 0.249 38.249 38.000 0.001 0.000 1.430 252 I HN 0.826 nan 8.210 nan 0.000 0.489 253 K N 5.018 125.401 120.400 -0.028 0.000 2.644 253 K HA 0.299 4.621 4.320 0.003 0.000 0.284 253 K C -0.803 175.794 176.600 -0.006 0.000 1.023 253 K CA -1.061 55.234 56.287 0.013 0.000 0.809 253 K CB 0.577 33.080 32.500 0.006 0.000 1.504 253 K HN 0.196 nan 8.250 nan 0.000 0.365 254 Y N 0.453 120.767 120.300 0.023 0.000 2.709 254 Y HA 0.096 4.648 4.550 0.003 0.000 0.348 254 Y C 0.142 176.050 175.900 0.014 0.000 1.267 254 Y CA -0.367 57.748 58.100 0.026 0.000 1.486 254 Y CB 0.011 38.498 38.460 0.046 0.000 1.356 254 Y HN 0.599 nan 8.280 nan 0.000 0.639 255 D N 2.487 122.880 120.400 -0.011 0.000 2.349 255 D HA -0.005 4.637 4.640 0.003 0.000 0.266 255 D C 0.320 176.525 176.300 -0.158 0.000 1.293 255 D CA 0.338 54.288 54.000 -0.083 0.000 0.926 255 D CB 0.652 41.457 40.800 0.007 0.000 1.090 255 D HN 0.763 nan 8.370 nan 0.000 0.502 256 Q N 1.960 121.564 119.800 -0.326 0.000 2.269 256 Q HA -0.044 4.298 4.340 0.003 0.000 0.201 256 Q C -0.085 175.855 176.000 -0.099 0.000 0.946 256 Q CA 0.314 55.961 55.803 -0.260 0.000 0.877 256 Q CB 0.294 28.846 28.738 -0.311 0.000 0.963 256 Q HN 0.531 nan 8.270 nan 0.000 0.472 257 D N 0.619 120.967 120.400 -0.086 0.000 2.689 257 D HA -0.163 4.479 4.640 0.003 0.000 0.237 257 D C -0.791 175.544 176.300 0.058 0.000 1.148 257 D CA 0.717 54.697 54.000 -0.034 0.000 0.656 257 D CB -1.284 39.440 40.800 -0.127 0.000 1.050 257 D HN 0.252 nan 8.370 nan 0.000 0.426 258 L N -0.196 121.059 121.223 0.052 0.000 2.466 258 L HA 0.264 4.606 4.340 0.003 0.000 0.257 258 L C 1.738 178.701 176.870 0.156 0.000 1.189 258 L CA -0.692 54.207 54.840 0.098 0.000 0.813 258 L CB 0.440 42.509 42.059 0.016 0.000 1.118 258 L HN 0.096 nan 8.230 nan 0.000 0.471 259 R N 0.720 121.296 120.500 0.127 0.000 2.734 259 R HA 0.047 4.389 4.340 0.003 0.000 0.266 259 R C -0.406 175.843 176.300 -0.085 0.000 1.044 259 R CA -0.545 55.483 56.100 -0.121 0.000 1.128 259 R CB 0.215 30.374 30.300 -0.234 0.000 1.010 259 R HN 0.361 nan 8.270 nan 0.000 0.461 260 F N 1.510 121.311 119.950 -0.247 0.000 2.572 260 F HA 0.247 4.776 4.527 0.003 0.000 0.370 260 F C 1.340 177.082 175.800 -0.096 0.000 1.103 260 F CA 1.657 59.607 58.000 -0.083 0.000 1.286 260 F CB 0.640 39.710 39.000 0.117 0.000 1.105 260 F HN 0.934 nan 8.300 nan 0.000 0.583 261 G N 3.220 111.423 108.800 -0.995 0.000 2.279 261 G HA2 -0.128 3.833 3.960 0.003 0.000 0.223 261 G HA3 -0.128 3.833 3.960 0.003 0.000 0.223 261 G C 0.332 175.006 174.900 -0.377 0.000 1.015 261 G CA -0.004 44.658 45.100 -0.731 0.000 0.621 261 G HN 1.286 nan 8.290 nan 0.000 0.506 262 A N 0.134 122.795 122.820 -0.265 0.000 2.327 262 A HA 0.827 5.149 4.320 0.003 0.000 0.255 262 A C 1.970 179.464 177.584 -0.149 0.000 1.099 262 A CA 1.982 53.922 52.037 -0.161 0.000 0.801 262 A CB -0.006 18.935 19.000 -0.099 0.000 1.062 262 A HN 2.553 nan 8.150 nan 0.000 0.496 263 G N -0.271 108.464 108.800 -0.107 0.000 2.509 263 G HA2 -0.197 3.765 3.960 0.003 0.000 0.256 263 G HA3 -0.197 3.765 3.960 0.003 0.000 0.256 263 G C -0.101 174.742 174.900 -0.094 0.000 1.152 263 G CA 0.453 45.496 45.100 -0.095 0.000 0.951 263 G HN 1.162 nan 8.290 nan 0.000 0.559 264 D N 1.457 121.806 120.400 -0.085 0.000 2.453 264 D HA 0.384 5.026 4.640 0.003 0.000 0.223 264 D C 1.576 177.830 176.300 -0.076 0.000 1.183 264 D CA -0.312 53.653 54.000 -0.059 0.000 0.933 264 D CB 0.888 41.674 40.800 -0.023 0.000 1.038 264 D HN 0.430 nan 8.370 nan 0.000 0.513 265 L N 5.240 126.405 121.223 -0.098 0.000 2.056 265 L HA -0.051 4.291 4.340 0.003 0.000 0.207 265 L C 2.055 178.875 176.870 -0.082 0.000 1.078 265 L CA 1.499 56.260 54.840 -0.132 0.000 0.749 265 L CB -0.172 41.803 42.059 -0.141 0.000 0.901 265 L HN 0.283 nan 8.230 nan 0.000 0.433 266 R N -0.261 120.214 120.500 -0.042 0.000 2.120 266 R HA -0.038 4.304 4.340 0.003 0.000 0.234 266 R C 2.148 178.543 176.300 0.157 0.000 1.123 266 R CA 1.204 57.304 56.100 -0.000 0.000 0.975 266 R CB -0.798 29.533 30.300 0.052 0.000 0.866 266 R HN 0.530 nan 8.270 nan 0.000 0.446 267 A N 1.187 124.106 122.820 0.165 0.000 1.933 267 A HA -0.061 4.261 4.320 0.003 0.000 0.218 267 A C 2.368 180.085 177.584 0.222 0.000 1.175 267 A CA 1.602 53.782 52.037 0.238 0.000 0.628 267 A CB -0.402 18.694 19.000 0.160 0.000 0.814 267 A HN 0.348 nan 8.150 nan 0.000 0.444 268 A N -1.019 121.860 122.820 0.099 0.000 1.933 268 A HA -0.021 4.301 4.320 0.003 0.000 0.218 268 A C 2.017 179.657 177.584 0.093 0.000 1.175 268 A CA 1.515 53.609 52.037 0.095 0.000 0.628 268 A CB -0.698 18.135 19.000 -0.279 0.000 0.814 268 A HN 0.723 nan 8.150 nan 0.000 0.444 269 F N -0.710 119.147 119.950 -0.154 0.000 2.075 269 F HA -0.196 4.333 4.527 0.002 0.000 0.297 269 F C 1.980 177.622 175.800 -0.262 0.000 1.113 269 F CA 1.886 59.699 58.000 -0.312 0.000 1.218 269 F CB -0.509 38.163 39.000 -0.547 0.000 0.984 269 F HN 0.379 nan 8.300 nan 0.000 0.472 270 W N -0.059 121.245 121.300 0.006 0.000 2.425 270 W HA -0.084 4.579 4.660 0.005 0.000 0.277 270 W C 2.125 178.597 176.519 -0.079 0.000 1.231 270 W CA 0.473 57.763 57.345 -0.090 0.000 1.248 270 W CB -0.449 29.042 29.460 0.051 0.000 1.117 270 W HN 0.164 nan 8.180 nan 0.000 0.568 271 L N -0.033 121.314 121.223 0.206 0.000 2.044 271 L HA -0.124 4.218 4.340 0.003 0.000 0.205 271 L C 2.124 179.026 176.870 0.053 0.000 1.075 271 L CA 1.756 56.701 54.840 0.175 0.000 0.747 271 L CB -1.074 41.178 42.059 0.322 0.000 0.903 271 L HN -0.155 nan 8.230 nan 0.000 0.435 272 V N 0.267 120.155 119.914 -0.044 0.000 2.407 272 V HA -0.317 3.805 4.120 0.003 0.000 0.248 272 V C 2.353 178.335 176.094 -0.187 0.000 1.055 272 V CA 1.960 64.139 62.300 -0.203 0.000 1.049 272 V CB -0.886 30.681 31.823 -0.426 0.000 0.662 272 V HN 0.625 nan 8.190 nan 0.000 0.455 273 D N -0.004 120.228 120.400 -0.279 0.000 2.116 273 D HA -0.225 4.417 4.640 0.003 0.000 0.193 273 D C 1.962 178.243 176.300 -0.031 0.000 0.998 273 D CA 1.752 55.623 54.000 -0.215 0.000 0.836 273 D CB -0.155 40.465 40.800 -0.300 0.000 0.951 273 D HN 0.322 nan 8.370 nan 0.000 0.449 274 L N -0.033 121.201 121.223 0.018 0.000 2.072 274 L HA 0.034 4.376 4.340 0.003 0.000 0.205 274 L C 2.165 179.061 176.870 0.043 0.000 1.079 274 L CA 1.340 56.208 54.840 0.046 0.000 0.752 274 L CB -0.507 41.581 42.059 0.049 0.000 0.906 274 L HN 0.191 nan 8.230 nan 0.000 0.436 275 L N -0.567 120.682 121.223 0.044 0.000 2.046 275 L HA -0.168 4.174 4.340 0.003 0.000 0.208 275 L C 2.658 179.608 176.870 0.134 0.000 1.077 275 L CA 1.158 56.056 54.840 0.097 0.000 0.747 275 L CB -0.691 41.456 42.059 0.147 0.000 0.896 275 L HN 0.321 nan 8.230 nan 0.000 0.432 276 E N -0.305 119.950 120.200 0.092 0.000 2.072 276 E HA -0.108 4.244 4.350 0.003 0.000 0.190 276 E C 2.380 179.015 176.600 0.059 0.000 0.982 276 E CA 1.135 57.582 56.400 0.079 0.000 0.803 276 E CB -0.197 29.532 29.700 0.049 0.000 0.755 276 E HN 0.337 nan 8.360 nan 0.000 0.453 277 S N 1.125 116.855 115.700 0.049 0.000 2.382 277 S HA -0.110 4.362 4.470 0.003 0.000 0.228 277 S C 1.986 176.619 174.600 0.056 0.000 1.027 277 S CA 1.124 59.354 58.200 0.050 0.000 0.991 277 S CB -0.100 63.134 63.200 0.057 0.000 0.823 277 S HN 0.379 nan 8.310 nan 0.000 0.469 278 A N 0.277 123.139 122.820 0.069 0.000 2.208 278 A HA 0.462 4.784 4.320 0.003 0.000 0.209 278 A C 1.614 179.246 177.584 0.081 0.000 1.161 278 A CA 0.811 52.894 52.037 0.075 0.000 0.782 278 A CB -0.802 18.249 19.000 0.085 0.000 0.816 278 A HN 0.941 nan 8.150 nan 0.000 0.477 279 G N -1.653 107.194 108.800 0.079 0.000 2.176 279 G HA2 -0.323 3.639 3.960 0.003 0.000 0.252 279 G HA3 -0.323 3.639 3.960 0.003 0.000 0.252 279 G C 0.014 174.954 174.900 0.066 0.000 1.024 279 G CA 0.189 45.321 45.100 0.053 0.000 0.755 279 G HN 1.077 nan 8.290 nan 0.000 0.507 280 Y N 1.636 121.934 120.300 -0.005 0.000 2.721 280 Y HA 0.314 4.866 4.550 0.003 0.000 0.329 280 Y C 1.321 177.191 175.900 -0.049 0.000 1.211 280 Y CA 0.437 58.527 58.100 -0.017 0.000 1.512 280 Y CB 0.734 39.188 38.460 -0.010 0.000 1.249 280 Y HN 0.486 nan 8.280 nan 0.000 0.549 281 S N 3.091 118.395 115.700 -0.661 0.000 2.650 281 S HA 0.397 4.869 4.470 0.003 0.000 0.240 281 S C 0.740 174.879 174.600 -0.769 0.000 1.007 281 S CA -0.151 57.697 58.200 -0.586 0.000 0.984 281 S CB -0.119 62.899 63.200 -0.304 0.000 0.910 281 S HN 0.888 nan 8.310 nan 0.000 0.509 282 G N 2.170 110.147 108.800 -1.373 0.000 2.535 282 G HA2 0.564 4.526 3.960 0.003 0.000 0.282 282 G HA3 0.564 4.526 3.960 0.003 0.000 0.282 282 G C -2.995 171.592 174.900 -0.522 0.000 1.350 282 G CA -1.790 42.874 45.100 -0.728 0.000 1.039 282 G HN 0.233 nan 8.290 nan 0.000 0.509 283 P HA 0.292 nan 4.420 nan 0.000 0.272 283 P C -0.619 176.535 177.300 -0.243 0.000 1.223 283 P CA -0.299 62.657 63.100 -0.241 0.000 0.784 283 P CB 0.565 32.205 31.700 -0.100 0.000 0.923 284 R N 1.141 121.442 120.500 -0.332 0.000 2.391 284 R HA 0.279 4.620 4.340 0.003 0.000 0.310 284 R C -0.203 175.722 176.300 -0.626 0.000 1.174 284 R CA -0.279 55.540 56.100 -0.467 0.000 1.118 284 R CB -0.849 29.081 30.300 -0.617 0.000 1.134 284 R HN 0.529 nan 8.270 nan 0.000 0.524 285 H N 1.949 120.613 119.070 -0.676 0.000 2.473 285 H HA 0.334 4.892 4.556 0.003 0.000 0.327 285 H C -0.974 173.906 175.328 -0.748 0.000 1.105 285 H CA -0.683 55.031 56.048 -0.557 0.000 1.280 285 H CB 0.428 30.087 29.762 -0.170 0.000 1.450 285 H HN 0.286 nan 8.280 nan 0.000 0.492 286 F N 3.351 122.786 119.950 -0.858 0.000 2.388 286 F HA 0.190 4.719 4.527 0.003 0.000 0.358 286 F C 0.068 175.533 175.800 -0.558 0.000 1.122 286 F CA -0.798 56.808 58.000 -0.657 0.000 1.056 286 F CB 1.148 39.693 39.000 -0.758 0.000 1.155 286 F HN 0.539 nan 8.300 nan 0.000 0.461 287 D N 5.595 125.937 120.400 -0.097 0.000 2.477 287 D HA 0.307 4.949 4.640 0.003 0.000 0.239 287 D C -1.126 175.304 176.300 0.216 0.000 1.102 287 D CA -0.073 53.971 54.000 0.073 0.000 0.901 287 D CB 0.278 41.188 40.800 0.183 0.000 1.026 287 D HN 0.240 nan 8.370 nan 0.000 0.515 288 F N 0.118 120.052 119.950 -0.027 0.000 2.745 288 F HA 0.655 5.184 4.527 0.004 0.000 0.316 288 F C -1.687 174.083 175.800 -0.049 0.000 1.155 288 F CA -1.200 56.783 58.000 -0.028 0.000 0.937 288 F CB 1.136 40.146 39.000 0.016 0.000 1.361 288 F HN -0.184 nan 8.300 nan 0.000 0.472 289 K N 1.829 121.914 120.400 -0.525 0.000 2.471 289 K HA 0.479 4.801 4.320 0.003 0.000 0.252 289 K C -2.975 173.422 176.600 -0.339 0.000 0.938 289 K CA -1.866 54.046 56.287 -0.625 0.000 0.796 289 K CB 2.155 34.220 32.500 -0.725 0.000 1.161 289 K HN 0.282 nan 8.250 nan 0.000 0.425 290 P HA 0.068 nan 4.420 nan 0.000 0.267 290 P C -2.485 174.930 177.300 0.192 0.000 1.209 290 P CA -1.023 62.100 63.100 0.040 0.000 0.763 290 P CB -0.076 31.615 31.700 -0.016 0.000 0.816 291 P HA -0.059 nan 4.420 nan 0.000 0.266 291 P C 0.981 178.390 177.300 0.182 0.000 1.186 291 P CA 0.142 63.377 63.100 0.224 0.000 0.767 291 P CB 0.415 32.194 31.700 0.132 0.000 0.820 292 R N 1.131 121.749 120.500 0.197 0.000 2.316 292 R HA -0.060 4.282 4.340 0.003 0.000 0.202 292 R C 1.022 177.290 176.300 -0.053 0.000 1.029 292 R CA 1.522 57.604 56.100 -0.029 0.000 1.018 292 R CB -1.243 28.984 30.300 -0.122 0.000 0.888 292 R HN 0.462 nan 8.270 nan 0.000 0.471 293 T N -1.928 112.626 114.554 0.000 0.000 3.051 293 T HA -0.017 4.335 4.350 0.003 0.000 0.269 293 T C 0.364 175.035 174.700 -0.047 0.000 1.127 293 T CA 0.437 62.524 62.100 -0.021 0.000 1.107 293 T CB -0.047 68.823 68.868 0.005 0.000 0.898 293 T HN 0.183 nan 8.240 nan 0.000 0.517 294 E N 2.986 123.151 120.200 -0.058 0.000 2.277 294 E HA 0.377 4.729 4.350 0.003 0.000 0.274 294 E C -0.231 176.273 176.600 -0.160 0.000 1.022 294 E CA -0.663 55.691 56.400 -0.077 0.000 0.853 294 E CB 1.107 30.777 29.700 -0.049 0.000 1.086 294 E HN 0.629 nan 8.360 nan 0.000 0.397 295 D N -0.129 120.184 120.400 -0.146 0.000 2.478 295 D HA 0.053 4.695 4.640 0.003 0.000 0.269 295 D C 0.719 176.893 176.300 -0.210 0.000 1.232 295 D CA -0.490 53.372 54.000 -0.230 0.000 1.059 295 D CB 0.165 40.894 40.800 -0.117 0.000 1.104 295 D HN 0.162 nan 8.370 nan 0.000 0.566 296 F N -0.179 119.743 119.950 -0.047 0.000 2.269 296 F HA -0.071 4.458 4.527 0.003 0.000 0.301 296 F C 1.923 177.704 175.800 -0.032 0.000 1.082 296 F CA 0.908 58.854 58.000 -0.091 0.000 1.360 296 F CB -0.492 38.543 39.000 0.058 0.000 1.041 296 F HN 0.271 nan 8.300 nan 0.000 0.512 297 D N -0.427 120.112 120.400 0.231 0.000 2.144 297 D HA -0.102 4.540 4.640 0.003 0.000 0.200 297 D C 2.548 178.931 176.300 0.138 0.000 0.978 297 D CA 1.410 55.550 54.000 0.234 0.000 0.833 297 D CB -0.732 40.165 40.800 0.162 0.000 0.961 297 D HN 0.338 nan 8.370 nan 0.000 0.470 298 G N 0.661 109.492 108.800 0.050 0.000 2.443 298 G HA2 -0.161 3.800 3.960 0.003 0.000 0.219 298 G HA3 -0.161 3.800 3.960 0.003 0.000 0.219 298 G C 1.877 176.771 174.900 -0.009 0.000 1.131 298 G CA 0.367 45.480 45.100 0.022 0.000 0.775 298 G HN 0.194 nan 8.290 nan 0.000 0.547 299 V N -0.162 119.684 119.914 -0.114 0.000 2.295 299 V HA -0.184 3.938 4.120 0.003 0.000 0.246 299 V C 2.430 178.369 176.094 -0.258 0.000 1.049 299 V CA 1.901 64.036 62.300 -0.275 0.000 1.024 299 V CB -0.579 30.925 31.823 -0.532 0.000 0.648 299 V HN 0.662 nan 8.190 nan 0.000 0.447 300 W N -0.405 120.951 121.300 0.092 0.000 2.467 300 W HA 0.093 4.755 4.660 0.003 0.000 0.275 300 W C 2.509 179.032 176.519 0.007 0.000 1.239 300 W CA 0.596 57.955 57.345 0.023 0.000 1.266 300 W CB -0.427 29.037 29.460 0.007 0.000 1.112 300 W HN 0.171 nan 8.180 nan 0.000 0.576 301 A N -0.236 122.701 122.820 0.195 0.000 1.902 301 A HA -0.205 4.117 4.320 0.003 0.000 0.217 301 A C 2.030 179.653 177.584 0.064 0.000 1.181 301 A CA 2.049 54.151 52.037 0.109 0.000 0.623 301 A CB -1.129 17.921 19.000 0.082 0.000 0.818 301 A HN 0.167 nan 8.150 nan 0.000 0.443 302 S N -0.668 115.081 115.700 0.082 0.000 2.368 302 S HA -0.019 4.453 4.470 0.003 0.000 0.225 302 S C 2.196 176.798 174.600 0.004 0.000 1.030 302 S CA 1.397 59.653 58.200 0.093 0.000 0.999 302 S CB -0.399 62.951 63.200 0.250 0.000 0.844 302 S HN 0.771 nan 8.310 nan 0.000 0.459 303 A N 1.097 123.973 122.820 0.092 0.000 1.930 303 A HA 0.203 4.524 4.320 0.003 0.000 0.217 303 A C 2.360 179.876 177.584 -0.114 0.000 1.175 303 A CA 1.711 53.724 52.037 -0.041 0.000 0.627 303 A CB -1.143 17.803 19.000 -0.091 0.000 0.815 303 A HN 0.630 nan 8.150 nan 0.000 0.443 304 A N -0.310 122.488 122.820 -0.037 0.000 1.902 304 A HA 0.108 4.430 4.320 0.003 0.000 0.217 304 A C 2.420 179.933 177.584 -0.118 0.000 1.181 304 A CA 1.917 53.926 52.037 -0.046 0.000 0.623 304 A CB -1.434 17.573 19.000 0.013 0.000 0.818 304 A HN 0.741 nan 8.150 nan 0.000 0.443 305 G N -0.650 108.072 108.800 -0.129 0.000 2.469 305 G HA2 -0.328 3.634 3.960 0.003 0.000 0.219 305 G HA3 -0.328 3.634 3.960 0.003 0.000 0.219 305 G C 1.607 176.347 174.900 -0.266 0.000 1.150 305 G CA 1.358 46.363 45.100 -0.159 0.000 0.763 305 G HN 0.526 nan 8.290 nan 0.000 0.561 306 C N 0.370 119.389 119.300 -0.468 0.000 2.398 306 C HA -0.082 4.380 4.460 0.003 0.000 0.276 306 C C 3.040 177.634 174.990 -0.660 0.000 1.222 306 C CA 1.396 59.952 59.018 -0.770 0.000 1.746 306 C CB -0.916 25.778 27.740 -1.744 0.000 2.039 306 C HN 0.483 nan 8.230 nan 0.000 0.470 307 M N -0.356 118.840 119.600 -0.673 0.000 2.156 307 M HA -0.108 4.374 4.480 0.003 0.000 0.264 307 M C 2.493 178.634 176.300 -0.266 0.000 1.067 307 M CA 1.392 56.249 55.300 -0.739 0.000 1.131 307 M CB -0.618 31.595 32.600 -0.645 0.000 1.368 307 M HN 0.354 nan 8.290 nan 0.000 0.416 308 R N 0.772 121.188 120.500 -0.139 0.000 2.083 308 R HA -0.170 4.172 4.340 0.003 0.000 0.237 308 R C 1.758 178.025 176.300 -0.056 0.000 1.137 308 R CA 1.846 57.925 56.100 -0.035 0.000 0.951 308 R CB -0.163 30.113 30.300 -0.039 0.000 0.851 308 R HN 0.358 nan 8.270 nan 0.000 0.434 309 N N -0.271 118.392 118.700 -0.062 0.000 2.188 309 N HA -0.187 4.555 4.740 0.003 0.000 0.184 309 N C 1.458 177.035 175.510 0.113 0.000 1.018 309 N CA 1.067 54.082 53.050 -0.059 0.000 0.858 309 N CB -0.484 37.919 38.487 -0.140 0.000 0.989 309 N HN 0.300 nan 8.380 nan 0.000 0.426 310 Y N 1.665 122.103 120.300 0.231 0.000 2.128 310 Y HA -0.086 4.466 4.550 0.003 0.000 0.284 310 Y C 2.159 178.210 175.900 0.251 0.000 1.154 310 Y CA 1.415 59.750 58.100 0.392 0.000 1.149 310 Y CB -0.300 38.441 38.460 0.469 0.000 0.976 310 Y HN -0.019 nan 8.280 nan 0.000 0.505 311 L N -0.795 120.677 121.223 0.414 0.000 2.156 311 L HA -0.181 4.161 4.340 0.003 0.000 0.208 311 L C 2.234 179.187 176.870 0.138 0.000 1.095 311 L CA 0.957 56.021 54.840 0.374 0.000 0.770 311 L CB -0.420 41.899 42.059 0.434 0.000 0.914 311 L HN 0.270 nan 8.230 nan 0.000 0.439 312 I N -0.283 120.184 120.570 -0.170 0.000 2.202 312 I HA -0.295 3.877 4.170 0.003 0.000 0.242 312 I C 2.356 178.411 176.117 -0.104 0.000 1.091 312 I CA 1.278 62.344 61.300 -0.390 0.000 1.368 312 I CB -0.204 37.449 38.000 -0.579 0.000 1.058 312 I HN 0.179 nan 8.210 nan 0.000 0.410 313 L N 0.654 121.830 121.223 -0.078 0.000 2.083 313 L HA -0.225 4.117 4.340 0.003 0.000 0.209 313 L C 2.612 179.429 176.870 -0.088 0.000 1.083 313 L CA 1.352 56.160 54.840 -0.052 0.000 0.752 313 L CB -0.631 41.371 42.059 -0.094 0.000 0.899 313 L HN 0.249 nan 8.230 nan 0.000 0.433 314 K N 0.640 120.981 120.400 -0.098 0.000 2.063 314 K HA -0.268 4.054 4.320 0.003 0.000 0.208 314 K C 2.087 178.707 176.600 0.034 0.000 1.048 314 K CA 1.832 58.085 56.287 -0.057 0.000 0.928 314 K CB -0.043 32.504 32.500 0.078 0.000 0.713 314 K HN 0.325 nan 8.250 nan 0.000 0.442 315 E N 0.086 120.349 120.200 0.105 0.000 2.047 315 E HA -0.194 4.158 4.350 0.003 0.000 0.191 315 E C 1.922 178.603 176.600 0.135 0.000 0.987 315 E CA 0.737 57.227 56.400 0.150 0.000 0.799 315 E CB 0.123 29.978 29.700 0.258 0.000 0.752 315 E HN 0.213 nan 8.360 nan 0.000 0.449 316 R N 0.267 120.851 120.500 0.141 0.000 2.096 316 R HA -0.054 4.288 4.340 0.003 0.000 0.235 316 R C 2.196 178.648 176.300 0.253 0.000 1.127 316 R CA 1.176 57.405 56.100 0.216 0.000 0.968 316 R CB -0.894 29.544 30.300 0.230 0.000 0.861 316 R HN 0.270 nan 8.270 nan 0.000 0.440 317 A N 1.111 123.979 122.820 0.079 0.000 1.968 317 A HA 0.083 4.405 4.320 0.003 0.000 0.217 317 A C 2.368 179.977 177.584 0.041 0.000 1.169 317 A CA 1.373 53.347 52.037 -0.106 0.000 0.638 317 A CB -0.402 18.286 19.000 -0.520 0.000 0.812 317 A HN 0.308 nan 8.150 nan 0.000 0.446 318 A N 0.130 122.970 122.820 0.033 0.000 1.902 318 A HA 0.173 4.495 4.320 0.003 0.000 0.217 318 A C 2.503 180.109 177.584 0.037 0.000 1.181 318 A CA 1.981 54.042 52.037 0.040 0.000 0.623 318 A CB -1.049 17.980 19.000 0.047 0.000 0.818 318 A HN 1.022 nan 8.150 nan 0.000 0.443 319 A N -1.007 121.848 122.820 0.059 0.000 1.908 319 A HA -0.111 4.211 4.320 0.003 0.000 0.218 319 A C 2.063 179.516 177.584 -0.218 0.000 1.181 319 A CA 1.766 53.820 52.037 0.027 0.000 0.627 319 A CB -0.775 18.327 19.000 0.169 0.000 0.818 319 A HN 0.753 nan 8.150 nan 0.000 0.445 320 F N 0.578 120.258 119.950 -0.451 0.000 2.102 320 F HA -0.164 4.364 4.527 0.002 0.000 0.298 320 F C 2.337 177.990 175.800 -0.244 0.000 1.105 320 F CA 1.883 59.509 58.000 -0.623 0.000 1.239 320 F CB -0.094 38.806 39.000 -0.168 0.000 0.991 320 F HN 0.053 nan 8.300 nan 0.000 0.474 321 R N 0.478 120.906 120.500 -0.120 0.000 2.148 321 R HA 0.071 4.413 4.340 0.003 0.000 0.223 321 R C 2.176 178.385 176.300 -0.151 0.000 1.088 321 R CA 0.996 56.994 56.100 -0.170 0.000 0.985 321 R CB -1.352 28.948 30.300 0.000 0.000 0.880 321 R HN 0.418 nan 8.270 nan 0.000 0.451 322 A N 0.990 123.746 122.820 -0.106 0.000 2.123 322 A HA -0.057 4.264 4.320 0.003 0.000 0.214 322 A C 0.575 178.122 177.584 -0.062 0.000 1.152 322 A CA -0.007 51.995 52.037 -0.059 0.000 0.728 322 A CB -0.106 18.885 19.000 -0.016 0.000 0.814 322 A HN 0.059 nan 8.150 nan 0.000 0.464 323 D N 0.208 120.544 120.400 -0.107 0.000 2.346 323 D HA 0.174 4.816 4.640 0.003 0.000 0.260 323 D C -1.680 174.594 176.300 -0.044 0.000 1.252 323 D CA -1.998 51.982 54.000 -0.033 0.000 0.895 323 D CB 1.140 41.963 40.800 0.038 0.000 1.097 323 D HN 0.025 nan 8.370 nan 0.000 0.489 324 P HA -0.138 nan 4.420 nan 0.000 0.218 324 P C 1.062 178.359 177.300 -0.004 0.000 1.148 324 P CA 0.925 64.020 63.100 -0.009 0.000 0.822 324 P CB 0.312 32.016 31.700 0.007 0.000 0.784 325 E N -0.697 119.514 120.200 0.018 0.000 2.150 325 E HA -0.109 4.243 4.350 0.003 0.000 0.193 325 E C 1.754 178.361 176.600 0.011 0.000 0.985 325 E CA 0.680 57.096 56.400 0.028 0.000 0.814 325 E CB -0.193 29.540 29.700 0.054 0.000 0.752 325 E HN 0.002 nan 8.360 nan 0.000 0.466 326 V N 0.804 120.695 119.914 -0.039 0.000 2.379 326 V HA -0.237 3.885 4.120 0.003 0.000 0.245 326 V C 2.116 178.136 176.094 -0.123 0.000 1.044 326 V CA 1.634 63.849 62.300 -0.141 0.000 1.036 326 V CB -0.338 31.205 31.823 -0.466 0.000 0.664 326 V HN 0.273 nan 8.190 nan 0.000 0.453 327 Q N -0.600 119.137 119.800 -0.106 0.000 2.170 327 Q HA -0.200 4.142 4.340 0.003 0.000 0.203 327 Q C 2.285 178.273 176.000 -0.020 0.000 0.976 327 Q CA 1.288 57.053 55.803 -0.063 0.000 0.858 327 Q CB -0.128 28.581 28.738 -0.049 0.000 0.907 327 Q HN 0.526 nan 8.270 nan 0.000 0.433 328 E N 0.577 120.772 120.200 -0.008 0.000 2.072 328 E HA -0.113 4.239 4.350 0.003 0.000 0.191 328 E C 1.922 178.536 176.600 0.023 0.000 0.985 328 E CA 1.165 57.570 56.400 0.010 0.000 0.801 328 E CB -0.270 29.438 29.700 0.013 0.000 0.750 328 E HN 0.363 nan 8.360 nan 0.000 0.452 329 A N 0.885 123.724 122.820 0.031 0.000 1.930 329 A HA -0.104 4.217 4.320 0.003 0.000 0.217 329 A C 2.361 179.993 177.584 0.079 0.000 1.175 329 A CA 0.908 52.983 52.037 0.063 0.000 0.627 329 A CB -0.639 18.415 19.000 0.091 0.000 0.815 329 A HN 0.198 nan 8.150 nan 0.000 0.443 330 L N -1.107 120.152 121.223 0.059 0.000 2.083 330 L HA -0.201 4.141 4.340 0.003 0.000 0.209 330 L C 2.844 179.755 176.870 0.069 0.000 1.083 330 L CA 1.506 56.392 54.840 0.077 0.000 0.752 330 L CB -0.427 41.659 42.059 0.045 0.000 0.899 330 L HN 0.345 nan 8.230 nan 0.000 0.433 331 R N -0.300 120.227 120.500 0.044 0.000 2.090 331 R HA -0.071 4.271 4.340 0.003 0.000 0.228 331 R C 2.455 178.778 176.300 0.038 0.000 1.110 331 R CA 1.135 57.257 56.100 0.037 0.000 0.973 331 R CB -0.426 29.888 30.300 0.024 0.000 0.869 331 R HN 0.333 nan 8.270 nan 0.000 0.440 332 A N 0.374 123.217 122.820 0.039 0.000 1.972 332 A HA -0.116 4.206 4.320 0.003 0.000 0.219 332 A C 1.921 179.519 177.584 0.022 0.000 1.169 332 A CA 1.613 53.666 52.037 0.027 0.000 0.635 332 A CB -0.174 18.843 19.000 0.029 0.000 0.810 332 A HN 0.198 nan 8.150 nan 0.000 0.446 333 S N -1.700 114.039 115.700 0.066 0.000 2.575 333 S HA 0.223 4.695 4.470 0.003 0.000 0.215 333 S C 0.491 175.161 174.600 0.116 0.000 0.966 333 S CA 0.179 58.433 58.200 0.091 0.000 0.911 333 S CB 0.018 63.393 63.200 0.291 0.000 0.780 333 S HN 0.535 nan 8.310 nan 0.000 0.514 334 R N 0.312 120.859 120.500 0.077 0.000 3.651 334 R HA -0.113 4.229 4.340 0.003 0.000 0.292 334 R C 0.598 176.948 176.300 0.083 0.000 1.161 334 R CA 0.171 56.310 56.100 0.066 0.000 0.787 334 R CB -2.454 27.875 30.300 0.048 0.000 1.249 334 R HN 0.250 nan 8.270 nan 0.000 0.476 335 L N 0.721 122.002 121.223 0.098 0.000 2.127 335 L HA -0.216 4.126 4.340 0.003 0.000 0.211 335 L C 2.252 179.151 176.870 0.049 0.000 1.089 335 L CA 2.555 57.440 54.840 0.075 0.000 0.757 335 L CB -1.032 41.071 42.059 0.074 0.000 0.899 335 L HN 0.496 nan 8.230 nan 0.000 0.434 336 D N -0.465 119.962 120.400 0.044 0.000 2.144 336 D HA -0.240 4.402 4.640 0.003 0.000 0.199 336 D C 1.659 177.977 176.300 0.029 0.000 0.984 336 D CA 1.019 55.039 54.000 0.032 0.000 0.834 336 D CB -0.289 40.528 40.800 0.028 0.000 0.955 336 D HN 0.407 nan 8.370 nan 0.000 0.465 337 E N -0.343 119.877 120.200 0.033 0.000 2.208 337 E HA -0.065 4.287 4.350 0.003 0.000 0.193 337 E C 2.111 178.726 176.600 0.025 0.000 0.988 337 E CA 0.014 56.431 56.400 0.028 0.000 0.828 337 E CB -0.037 29.682 29.700 0.031 0.000 0.763 337 E HN 0.165 nan 8.360 nan 0.000 0.478 338 L N 0.534 121.774 121.223 0.028 0.000 2.141 338 L HA -0.070 4.271 4.340 0.003 0.000 0.209 338 L C 2.017 178.893 176.870 0.009 0.000 1.094 338 L CA 1.700 56.550 54.840 0.016 0.000 0.763 338 L CB -0.229 41.839 42.059 0.015 0.000 0.908 338 L HN -0.024 nan 8.230 nan 0.000 0.437 339 A N -0.709 122.120 122.820 0.016 0.000 2.208 339 A HA 0.076 4.398 4.320 0.003 0.000 0.209 339 A C 1.069 178.666 177.584 0.021 0.000 1.161 339 A CA 0.054 52.102 52.037 0.019 0.000 0.782 339 A CB -0.429 18.585 19.000 0.023 0.000 0.816 339 A HN 0.400 nan 8.150 nan 0.000 0.477 340 R N 0.468 120.979 120.500 0.018 0.000 2.486 340 R HA 0.419 4.761 4.340 0.003 0.000 0.286 340 R C -2.734 173.574 176.300 0.014 0.000 0.999 340 R CA -1.963 54.147 56.100 0.017 0.000 0.993 340 R CB -0.066 30.244 30.300 0.016 0.000 1.084 340 R HN 0.028 nan 8.270 nan 0.000 0.487 341 P HA 0.000 nan 4.420 nan 0.000 0.266 341 P C 0.345 177.648 177.300 0.006 0.000 1.195 341 P CA 0.222 63.329 63.100 0.013 0.000 0.768 341 P CB 0.589 32.297 31.700 0.013 0.000 0.838 342 T N 0.945 115.499 114.554 0.001 0.000 2.821 342 T HA 0.037 4.389 4.350 0.003 0.000 0.267 342 T C 0.906 175.600 174.700 -0.010 0.000 1.046 342 T CA 1.588 63.683 62.100 -0.009 0.000 1.139 342 T CB -0.077 68.782 68.868 -0.016 0.000 0.871 342 T HN 0.573 nan 8.240 nan 0.000 0.454 343 A N -0.222 122.594 122.820 -0.005 0.000 3.464 343 A HA 0.756 5.078 4.320 0.003 0.000 0.243 343 A C 1.149 178.732 177.584 -0.002 0.000 1.100 343 A CA 0.147 52.180 52.037 -0.007 0.000 0.957 343 A CB -0.165 18.827 19.000 -0.014 0.000 1.340 343 A HN 0.232 nan 8.150 nan 0.000 0.645 344 A N 0.757 123.578 122.820 0.002 0.000 2.070 344 A HA -0.085 4.237 4.320 0.003 0.000 0.220 344 A C 1.632 179.217 177.584 0.002 0.000 1.159 344 A CA 1.847 53.887 52.037 0.004 0.000 0.656 344 A CB -0.376 18.628 19.000 0.007 0.000 0.800 344 A HN 0.731 nan 8.150 nan 0.000 0.453 345 D N -0.961 119.440 120.400 0.001 0.000 2.310 345 D HA 0.256 4.898 4.640 0.003 0.000 0.212 345 D C 1.063 177.362 176.300 -0.002 0.000 0.965 345 D CA 1.002 55.003 54.000 0.001 0.000 0.879 345 D CB -0.817 39.984 40.800 0.001 0.000 0.921 345 D HN 1.056 nan 8.370 nan 0.000 0.510 346 G N -0.116 108.682 108.800 -0.003 0.000 2.707 346 G HA2 -0.199 3.763 3.960 0.003 0.000 0.686 346 G HA3 -0.199 3.763 3.960 0.003 0.000 0.686 346 G C 0.092 174.986 174.900 -0.010 0.000 1.315 346 G CA -0.226 44.871 45.100 -0.006 0.000 0.832 346 G HN 0.297 nan 8.290 nan 0.000 0.573 347 L N 0.187 121.403 121.223 -0.012 0.000 1.989 347 L HA -0.045 4.297 4.340 0.003 0.000 0.211 347 L C 2.843 179.701 176.870 -0.019 0.000 1.071 347 L CA 3.432 58.261 54.840 -0.018 0.000 0.749 347 L CB -0.802 41.246 42.059 -0.019 0.000 0.890 347 L HN 0.864 nan 8.230 nan 0.000 0.431 348 Q N -0.385 119.406 119.800 -0.014 0.000 2.050 348 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 348 Q C 2.166 178.160 176.000 -0.010 0.000 0.980 348 Q CA 2.170 57.965 55.803 -0.013 0.000 0.840 348 Q CB -0.565 28.167 28.738 -0.009 0.000 0.898 348 Q HN 0.606 nan 8.270 nan 0.000 0.424 349 A N 0.175 122.991 122.820 -0.007 0.000 1.908 349 A HA -0.169 4.153 4.320 0.003 0.000 0.218 349 A C 2.032 179.613 177.584 -0.004 0.000 1.181 349 A CA 1.583 53.618 52.037 -0.003 0.000 0.627 349 A CB -0.946 18.053 19.000 -0.001 0.000 0.818 349 A HN 0.483 nan 8.150 nan 0.000 0.445 350 L N -0.161 121.055 121.223 -0.011 0.000 2.012 350 L HA -0.129 4.213 4.340 0.003 0.000 0.210 350 L C 2.262 179.119 176.870 -0.022 0.000 1.073 350 L CA 1.809 56.639 54.840 -0.017 0.000 0.748 350 L CB -0.524 41.519 42.059 -0.027 0.000 0.891 350 L HN 0.403 nan 8.230 nan 0.000 0.431 351 L N -0.593 120.613 121.223 -0.029 0.000 2.131 351 L HA -0.194 4.147 4.340 0.003 0.000 0.210 351 L C 1.632 178.492 176.870 -0.016 0.000 1.092 351 L CA 1.165 55.983 54.840 -0.037 0.000 0.759 351 L CB -0.682 41.353 42.059 -0.038 0.000 0.903 351 L HN 0.295 nan 8.230 nan 0.000 0.435 352 D N -1.053 119.344 120.400 -0.004 0.000 2.340 352 D HA -0.038 4.604 4.640 0.003 0.000 0.220 352 D C 0.366 176.678 176.300 0.021 0.000 1.039 352 D CA 0.421 54.426 54.000 0.009 0.000 0.866 352 D CB -0.067 40.738 40.800 0.007 0.000 0.913 352 D HN 0.127 nan 8.370 nan 0.000 0.523 353 D N 0.790 121.204 120.400 0.023 0.000 2.402 353 D HA 0.072 4.714 4.640 0.003 0.000 0.235 353 D C 1.149 177.487 176.300 0.064 0.000 1.226 353 D CA -0.142 53.880 54.000 0.036 0.000 0.918 353 D CB 0.367 41.182 40.800 0.025 0.000 1.043 353 D HN -0.055 nan 8.370 nan 0.000 0.506 354 R N 1.198 121.739 120.500 0.070 0.000 2.193 354 R HA -0.096 4.246 4.340 0.003 0.000 0.229 354 R C 1.958 178.325 176.300 0.113 0.000 1.110 354 R CA 1.107 57.265 56.100 0.096 0.000 0.988 354 R CB 0.031 30.376 30.300 0.074 0.000 0.871 354 R HN 0.394 nan 8.270 nan 0.000 0.458 355 S N -0.134 115.624 115.700 0.097 0.000 2.561 355 S HA 0.043 4.515 4.470 0.003 0.000 0.225 355 S C 1.796 176.488 174.600 0.153 0.000 0.977 355 S CA 0.628 58.904 58.200 0.126 0.000 0.926 355 S CB 0.377 63.639 63.200 0.103 0.000 0.769 355 S HN 0.299 nan 8.310 nan 0.000 0.533 356 A N -0.680 122.203 122.820 0.105 0.000 2.251 356 A HA 0.556 4.878 4.320 0.003 0.000 0.209 356 A C 1.166 178.843 177.584 0.154 0.000 1.187 356 A CA 0.195 52.255 52.037 0.038 0.000 0.823 356 A CB -0.345 18.660 19.000 0.008 0.000 0.846 356 A HN 0.626 nan 8.150 nan 0.000 0.486 357 F N -1.874 118.101 119.950 0.043 0.000 1.782 357 F HA 0.158 4.687 4.527 0.003 0.000 0.237 357 F C 1.380 177.244 175.800 0.105 0.000 1.253 357 F CA 0.556 58.593 58.000 0.062 0.000 1.292 357 F CB -0.370 38.638 39.000 0.012 0.000 1.978 357 F HN 0.056 nan 8.300 nan 0.000 0.170 358 E N 1.005 121.328 120.200 0.206 0.000 2.070 358 E HA -0.204 4.147 4.350 0.003 0.000 0.197 358 E C 0.903 177.510 176.600 0.012 0.000 1.004 358 E CA 2.207 58.654 56.400 0.078 0.000 0.805 358 E CB -0.198 29.586 29.700 0.139 0.000 0.744 358 E HN 0.533 nan 8.360 nan 0.000 0.451 359 E N -0.680 119.559 120.200 0.064 0.000 2.496 359 E HA 0.113 4.464 4.350 0.003 0.000 0.200 359 E C -0.711 175.940 176.600 0.084 0.000 1.016 359 E CA -0.486 55.942 56.400 0.047 0.000 0.962 359 E CB 0.198 29.930 29.700 0.052 0.000 1.071 359 E HN 0.093 nan 8.360 nan 0.000 0.457 360 F N 2.249 122.160 119.950 -0.064 0.000 2.467 360 F HA 0.118 4.647 4.527 0.003 0.000 0.362 360 F C 0.298 176.055 175.800 -0.072 0.000 1.090 360 F CA -1.083 56.885 58.000 -0.054 0.000 1.202 360 F CB 0.655 39.629 39.000 -0.043 0.000 1.113 360 F HN -0.190 nan 8.300 nan 0.000 0.541 361 D N 6.110 126.157 120.400 -0.587 0.000 2.402 361 D HA 0.037 4.679 4.640 0.003 0.000 0.235 361 D C 0.837 176.613 176.300 -0.873 0.000 1.226 361 D CA 0.225 53.900 54.000 -0.541 0.000 0.918 361 D CB 0.935 41.536 40.800 -0.332 0.000 1.043 361 D HN 0.508 nan 8.370 nan 0.000 0.506 362 V N 3.826 123.360 119.914 -0.634 0.000 2.591 362 V HA -0.141 3.981 4.120 0.003 0.000 0.249 362 V C 1.398 177.326 176.094 -0.277 0.000 1.053 362 V CA 1.316 63.321 62.300 -0.493 0.000 1.068 362 V CB 0.028 31.792 31.823 -0.098 0.000 0.689 362 V HN 0.459 nan 8.190 nan 0.000 0.462 363 D N 0.320 120.587 120.400 -0.222 0.000 2.178 363 D HA -0.065 4.577 4.640 0.003 0.000 0.202 363 D C 2.130 178.345 176.300 -0.141 0.000 0.974 363 D CA 1.468 55.384 54.000 -0.140 0.000 0.841 363 D CB -0.082 40.651 40.800 -0.111 0.000 0.953 363 D HN 0.504 nan 8.370 nan 0.000 0.478 364 A N 0.899 123.604 122.820 -0.193 0.000 1.930 364 A HA 0.107 4.429 4.320 0.003 0.000 0.215 364 A C 2.290 179.795 177.584 -0.133 0.000 1.176 364 A CA 1.625 53.572 52.037 -0.149 0.000 0.632 364 A CB -0.536 18.373 19.000 -0.152 0.000 0.819 364 A HN 0.199 nan 8.150 nan 0.000 0.445 365 A N 0.255 122.959 122.820 -0.193 0.000 1.883 365 A HA 0.092 4.414 4.320 0.003 0.000 0.217 365 A C 2.508 180.078 177.584 -0.023 0.000 1.186 365 A CA 2.263 54.256 52.037 -0.072 0.000 0.624 365 A CB -1.138 17.868 19.000 0.010 0.000 0.822 365 A HN 1.113 nan 8.150 nan 0.000 0.444 366 A N -0.424 122.374 122.820 -0.037 0.000 1.978 366 A HA 0.144 4.466 4.320 0.003 0.000 0.220 366 A C 2.329 179.895 177.584 -0.030 0.000 1.170 366 A CA 2.037 54.064 52.037 -0.017 0.000 0.636 366 A CB -0.792 18.196 19.000 -0.020 0.000 0.810 366 A HN 1.153 nan 8.150 nan 0.000 0.448 367 A N -0.506 122.287 122.820 -0.046 0.000 2.169 367 A HA 0.119 4.441 4.320 0.003 0.000 0.212 367 A C 1.166 178.724 177.584 -0.044 0.000 1.153 367 A CA -0.214 51.797 52.037 -0.043 0.000 0.756 367 A CB -0.150 18.822 19.000 -0.047 0.000 0.813 367 A HN 0.536 nan 8.150 nan 0.000 0.471 368 R N 0.549 121.022 120.500 -0.045 0.000 2.401 368 R HA 0.357 4.699 4.340 0.003 0.000 0.299 368 R C 0.627 176.883 176.300 -0.075 0.000 1.064 368 R CA 0.231 56.300 56.100 -0.052 0.000 1.000 368 R CB 0.465 30.739 30.300 -0.043 0.000 0.973 368 R HN 0.284 nan 8.270 nan 0.000 0.438 369 G N 2.211 110.961 108.800 -0.083 0.000 2.503 369 G HA2 0.115 4.077 3.960 0.003 0.000 0.257 369 G HA3 0.115 4.077 3.960 0.003 0.000 0.257 369 G C 0.863 175.641 174.900 -0.203 0.000 1.214 369 G CA -0.677 44.350 45.100 -0.122 0.000 0.839 369 G HN 0.479 nan 8.290 nan 0.000 0.559 370 M N 1.552 120.935 119.600 -0.363 0.000 2.506 370 M HA 0.150 4.632 4.480 0.003 0.000 0.260 370 M C 2.041 177.982 176.300 -0.598 0.000 1.104 370 M CA 0.644 55.523 55.300 -0.703 0.000 1.112 370 M CB -0.954 30.739 32.600 -1.512 0.000 1.401 370 M HN 1.211 nan 8.290 nan 0.000 0.473 371 A N 0.146 122.788 122.820 -0.297 0.000 2.872 371 A HA -0.220 4.102 4.320 0.003 0.000 0.273 371 A C 0.856 178.480 177.584 0.067 0.000 1.442 371 A CA 0.715 52.702 52.037 -0.084 0.000 0.801 371 A CB -2.641 16.336 19.000 -0.039 0.000 1.031 371 A HN 0.369 nan 8.150 nan 0.000 0.582 372 F N -0.039 119.936 119.950 0.043 0.000 2.293 372 F HA 0.025 4.554 4.527 0.003 0.000 0.297 372 F C 2.195 178.034 175.800 0.066 0.000 1.089 372 F CA 1.213 59.244 58.000 0.052 0.000 1.377 372 F CB -0.243 38.777 39.000 0.033 0.000 1.051 372 F HN 0.396 nan 8.300 nan 0.000 0.511 373 E N 0.129 120.467 120.200 0.230 0.000 2.107 373 E HA -0.177 4.175 4.350 0.003 0.000 0.191 373 E C 2.315 179.000 176.600 0.142 0.000 0.982 373 E CA 0.665 57.160 56.400 0.157 0.000 0.809 373 E CB -0.340 29.423 29.700 0.107 0.000 0.756 373 E HN 0.340 nan 8.360 nan 0.000 0.459 374 R N 0.920 121.499 120.500 0.131 0.000 2.081 374 R HA -0.127 4.215 4.340 0.003 0.000 0.235 374 R C 2.416 178.817 176.300 0.168 0.000 1.131 374 R CA 1.002 57.175 56.100 0.121 0.000 0.960 374 R CB -0.486 29.870 30.300 0.094 0.000 0.856 374 R HN 0.124 nan 8.270 nan 0.000 0.436 375 L N 1.097 122.447 121.223 0.212 0.000 2.042 375 L HA -0.160 4.182 4.340 0.003 0.000 0.210 375 L C 1.644 178.710 176.870 0.327 0.000 1.076 375 L CA 2.397 57.407 54.840 0.282 0.000 0.749 375 L CB -0.745 41.499 42.059 0.309 0.000 0.893 375 L HN 0.298 nan 8.230 nan 0.000 0.432 376 D N -1.644 118.912 120.400 0.259 0.000 2.178 376 D HA -0.224 4.418 4.640 0.003 0.000 0.202 376 D C 2.142 178.544 176.300 0.171 0.000 0.974 376 D CA 0.789 54.932 54.000 0.238 0.000 0.841 376 D CB 0.060 40.965 40.800 0.175 0.000 0.953 376 D HN 0.421 nan 8.370 nan 0.000 0.478 377 Q N -0.159 119.726 119.800 0.141 0.000 2.172 377 Q HA 0.027 4.369 4.340 0.003 0.000 0.200 377 Q C 2.000 178.063 176.000 0.105 0.000 0.964 377 Q CA 0.944 56.800 55.803 0.087 0.000 0.855 377 Q CB -0.244 28.535 28.738 0.068 0.000 0.918 377 Q HN 0.383 nan 8.270 nan 0.000 0.444 378 L N -0.444 120.895 121.223 0.193 0.000 2.083 378 L HA -0.151 4.191 4.340 0.003 0.000 0.209 378 L C 2.293 179.388 176.870 0.374 0.000 1.083 378 L CA 1.120 56.130 54.840 0.284 0.000 0.752 378 L CB -0.673 41.606 42.059 0.367 0.000 0.899 378 L HN 0.288 nan 8.230 nan 0.000 0.433 379 A N -0.561 122.433 122.820 0.290 0.000 1.930 379 A HA -0.244 4.078 4.320 0.003 0.000 0.217 379 A C 2.227 179.579 177.584 -0.386 0.000 1.175 379 A CA 1.740 53.653 52.037 -0.208 0.000 0.627 379 A CB -0.413 18.379 19.000 -0.348 0.000 0.815 379 A HN 0.348 nan 8.150 nan 0.000 0.443 380 M N 0.112 119.592 119.600 -0.199 0.000 2.086 380 M HA -0.138 4.344 4.480 0.003 0.000 0.261 380 M C 1.240 177.423 176.300 -0.195 0.000 1.067 380 M CA 2.117 57.274 55.300 -0.237 0.000 1.116 380 M CB -0.417 32.116 32.600 -0.112 0.000 1.348 380 M HN 0.337 nan 8.290 nan 0.000 0.407 381 D N -0.805 119.533 120.400 -0.103 0.000 2.123 381 D HA -0.195 4.447 4.640 0.003 0.000 0.196 381 D C 2.065 178.270 176.300 -0.157 0.000 0.992 381 D CA 1.331 55.260 54.000 -0.119 0.000 0.833 381 D CB -0.557 40.178 40.800 -0.109 0.000 0.954 381 D HN 0.502 nan 8.370 nan 0.000 0.455 382 H N -0.156 118.878 119.070 -0.060 0.000 2.353 382 H HA -0.079 4.479 4.556 0.003 0.000 0.300 382 H C 2.209 177.445 175.328 -0.154 0.000 1.090 382 H CA 0.740 56.770 56.048 -0.029 0.000 1.327 382 H CB -0.351 29.491 29.762 0.133 0.000 1.383 382 H HN 0.116 nan 8.280 nan 0.000 0.508 383 L N 0.996 122.037 121.223 -0.303 0.000 2.046 383 L HA -0.132 4.210 4.340 0.003 0.000 0.208 383 L C 2.009 178.753 176.870 -0.211 0.000 1.077 383 L CA 1.482 56.068 54.840 -0.423 0.000 0.747 383 L CB -0.710 40.867 42.059 -0.804 0.000 0.896 383 L HN 0.136 nan 8.230 nan 0.000 0.432 384 L N -0.260 120.854 121.223 -0.180 0.000 2.599 384 L HA 0.240 4.582 4.340 0.003 0.000 0.230 384 L C 1.292 178.117 176.870 -0.075 0.000 1.141 384 L CA 0.437 55.204 54.840 -0.121 0.000 0.877 384 L CB -0.832 41.158 42.059 -0.115 0.000 1.009 384 L HN 0.559 nan 8.230 nan 0.000 0.447 385 G N 0.863 109.627 108.800 -0.060 0.000 2.256 385 G HA2 -0.245 3.717 3.960 0.003 0.000 0.272 385 G HA3 -0.245 3.717 3.960 0.003 0.000 0.272 385 G C 0.392 175.262 174.900 -0.050 0.000 1.076 385 G CA 0.243 45.326 45.100 -0.027 0.000 0.882 385 G HN 0.478 nan 8.290 nan 0.000 0.497 386 A N -0.190 122.577 122.820 -0.087 0.000 2.701 386 A HA 0.587 4.909 4.320 0.003 0.000 0.297 386 A C 1.020 178.541 177.584 -0.106 0.000 1.197 386 A CA -0.287 51.702 52.037 -0.079 0.000 0.963 386 A CB 0.277 19.234 19.000 -0.071 0.000 1.175 386 A HN 0.238 nan 8.150 nan 0.000 0.531 387 R N 1.024 121.435 120.500 -0.149 0.000 2.248 387 R HA 0.509 4.851 4.340 0.003 0.000 0.337 387 R C 0.160 176.405 176.300 -0.092 0.000 1.085 387 R CA 0.682 56.667 56.100 -0.191 0.000 0.934 387 R CB 0.491 30.576 30.300 -0.358 0.000 1.034 387 R HN 0.572 nan 8.270 nan 0.000 0.465 388 G N 0.000 108.761 108.800 -0.065 0.000 5.446 388 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 388 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 388 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925