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 3kbw_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 0.000 176.105 176.300 -0.326 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.203 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 N N 2.116 120.521 118.700 -0.491 0.000 2.321 2 N HA 0.805 5.547 4.740 0.004 0.000 0.290 2 N C -2.021 173.180 175.510 -0.515 0.000 1.212 2 N CA -0.170 52.653 53.050 -0.377 0.000 0.767 2 N CB 1.750 40.186 38.487 -0.085 0.000 1.494 2 N HN 0.664 nan 8.380 nan 0.000 0.479 3 Y N -0.272 120.066 120.300 0.064 0.000 2.624 3 Y HA 0.268 4.822 4.550 0.005 0.000 0.302 3 Y C -0.545 175.413 175.900 0.097 0.000 0.939 3 Y CA -0.625 57.528 58.100 0.087 0.000 1.116 3 Y CB 0.540 39.048 38.460 0.081 0.000 1.173 3 Y HN 0.426 nan 8.280 nan 0.000 0.631 4 Q N 3.590 123.497 119.800 0.179 0.000 2.294 4 Q HA 0.412 4.754 4.340 0.004 0.000 0.257 4 Q C -2.554 173.560 176.000 0.190 0.000 0.955 4 Q CA -1.893 54.002 55.803 0.153 0.000 0.936 4 Q CB 1.180 29.975 28.738 0.095 0.000 1.188 4 Q HN 0.128 nan 8.270 nan 0.000 0.420 5 P HA 0.167 nan 4.420 nan 0.000 0.277 5 P C -1.073 176.361 177.300 0.223 0.000 1.240 5 P CA -0.301 62.990 63.100 0.318 0.000 0.798 5 P CB 1.307 33.270 31.700 0.439 0.000 0.979 6 T N -2.598 112.072 114.554 0.193 0.000 2.916 6 T HA 0.446 4.798 4.350 0.004 0.000 0.292 6 T C -2.280 172.492 174.700 0.120 0.000 1.055 6 T CA -2.262 59.914 62.100 0.128 0.000 1.009 6 T CB 1.416 70.330 68.868 0.077 0.000 1.118 6 T HN -0.004 nan 8.240 nan 0.000 0.497 7 P HA -0.094 nan 4.420 nan 0.000 0.220 7 P C 0.981 178.325 177.300 0.072 0.000 1.144 7 P CA 1.078 64.277 63.100 0.166 0.000 0.800 7 P CB -0.023 31.777 31.700 0.167 0.000 0.772 8 E N -0.599 119.603 120.200 0.003 0.000 2.265 8 E HA -0.155 4.197 4.350 0.004 0.000 0.196 8 E C 1.129 177.603 176.600 -0.210 0.000 0.996 8 E CA 0.697 57.047 56.400 -0.084 0.000 0.832 8 E CB -0.555 29.115 29.700 -0.050 0.000 0.756 8 E HN 0.364 nan 8.360 nan 0.000 0.491 9 D N 0.673 120.920 120.400 -0.255 0.000 2.348 9 D HA -0.045 4.597 4.640 0.004 0.000 0.216 9 D C 0.215 176.009 176.300 -0.844 0.000 0.970 9 D CA 0.306 53.971 54.000 -0.559 0.000 0.889 9 D CB 0.087 40.480 40.800 -0.678 0.000 0.912 9 D HN 0.097 nan 8.370 nan 0.000 0.524 10 R N -0.485 119.654 120.500 -0.601 0.000 3.651 10 R HA -0.185 4.158 4.340 0.004 0.000 0.292 10 R C -0.690 175.365 176.300 -0.408 0.000 1.161 10 R CA 0.171 55.880 56.100 -0.651 0.000 0.787 10 R CB -2.472 27.426 30.300 -0.669 0.000 1.249 10 R HN 0.095 nan 8.270 nan 0.000 0.476 11 F N 1.025 120.943 119.950 -0.053 0.000 2.456 11 F HA 0.261 4.789 4.527 0.003 0.000 0.358 11 F C 1.582 177.445 175.800 0.104 0.000 1.095 11 F CA 0.182 58.168 58.000 -0.024 0.000 1.216 11 F CB 1.049 40.149 39.000 0.167 0.000 1.125 11 F HN 0.037 nan 8.300 nan 0.000 0.549 12 T N -0.019 114.623 114.554 0.146 0.000 2.906 12 T HA 0.820 5.172 4.350 0.004 0.000 0.295 12 T C -1.155 173.540 174.700 -0.008 0.000 1.075 12 T CA -0.858 61.392 62.100 0.251 0.000 1.005 12 T CB 1.742 70.808 68.868 0.330 0.000 1.136 12 T HN 0.176 nan 8.240 nan 0.000 0.498 13 F N -0.230 119.883 119.950 0.271 0.000 2.569 13 F HA 0.664 5.193 4.527 0.003 0.000 0.312 13 F C 0.809 176.625 175.800 0.028 0.000 1.109 13 F CA -0.808 57.246 58.000 0.091 0.000 0.919 13 F CB 2.217 41.317 39.000 0.166 0.000 1.211 13 F HN 1.054 nan 8.300 nan 0.000 0.446 14 G N 2.302 110.978 108.800 -0.206 0.000 2.467 14 G HA2 0.351 4.313 3.960 0.004 0.000 0.257 14 G HA3 0.351 4.313 3.960 0.004 0.000 0.257 14 G C 0.854 175.542 174.900 -0.355 0.000 1.227 14 G CA -0.529 44.123 45.100 -0.747 0.000 0.835 14 G HN 0.821 nan 8.290 nan 0.000 0.556 15 L N 0.494 121.766 121.223 0.081 0.000 2.079 15 L HA -0.113 4.229 4.340 0.004 0.000 0.210 15 L C 2.507 179.526 176.870 0.249 0.000 1.081 15 L CA 1.605 56.597 54.840 0.254 0.000 0.752 15 L CB -0.272 42.015 42.059 0.380 0.000 0.896 15 L HN 0.943 nan 8.230 nan 0.000 0.433 16 W N -0.257 121.222 121.300 0.299 0.000 2.937 16 W HA -0.009 4.653 4.660 0.005 0.000 0.245 16 W C 2.119 178.755 176.519 0.195 0.000 1.306 16 W CA 0.754 58.259 57.345 0.265 0.000 1.470 16 W CB -1.166 28.483 29.460 0.316 0.000 1.132 16 W HN 0.050 nan 8.180 nan 0.000 0.675 17 T N -0.603 113.757 114.554 -0.324 0.000 2.896 17 T HA -0.163 4.189 4.350 0.004 0.000 0.238 17 T C 1.898 176.442 174.700 -0.260 0.000 1.045 17 T CA 1.940 63.818 62.100 -0.371 0.000 1.248 17 T CB -1.204 67.433 68.868 -0.385 0.000 0.955 17 T HN 0.284 nan 8.240 nan 0.000 0.416 18 V N 0.450 120.254 119.914 -0.184 0.000 2.688 18 V HA 0.202 4.324 4.120 0.004 0.000 0.256 18 V C 2.518 178.576 176.094 -0.059 0.000 1.084 18 V CA 1.628 63.807 62.300 -0.201 0.000 1.103 18 V CB -1.721 29.976 31.823 -0.210 0.000 0.688 18 V HN 0.662 nan 8.190 nan 0.000 0.480 19 G N -1.348 107.498 108.800 0.076 0.000 2.985 19 G HA2 -0.062 3.901 3.960 0.004 0.000 0.209 19 G HA3 -0.062 3.901 3.960 0.004 0.000 0.209 19 G C 0.229 175.261 174.900 0.221 0.000 1.165 19 G CA -0.350 44.850 45.100 0.168 0.000 0.776 19 G HN 0.649 nan 8.290 nan 0.000 0.541 20 W N 1.734 123.038 121.300 0.006 0.000 2.308 20 W HA 0.254 4.916 4.660 0.003 0.000 0.324 20 W C 1.065 177.582 176.519 -0.004 0.000 1.387 20 W CA -0.433 56.925 57.345 0.022 0.000 1.250 20 W CB 0.649 30.093 29.460 -0.027 0.000 1.257 20 W HN 0.158 nan 8.180 nan 0.000 0.554 21 Q N 4.061 123.574 119.800 -0.478 0.000 2.451 21 Q HA 0.140 4.482 4.340 0.004 0.000 0.206 21 Q C 1.565 177.047 176.000 -0.862 0.000 0.947 21 Q CA 0.770 56.278 55.803 -0.492 0.000 0.937 21 Q CB 0.250 28.828 28.738 -0.267 0.000 1.025 21 Q HN 0.982 nan 8.270 nan 0.000 0.511 22 G N 1.727 109.416 108.800 -1.851 0.000 2.144 22 G HA2 -0.271 3.692 3.960 0.004 0.000 0.218 22 G HA3 -0.271 3.692 3.960 0.004 0.000 0.218 22 G C -0.014 174.328 174.900 -0.929 0.000 0.988 22 G CA -0.238 43.808 45.100 -1.756 0.000 0.659 22 G HN 0.240 nan 8.290 nan 0.000 0.522 23 R N 1.009 121.114 120.500 -0.658 0.000 2.347 23 R HA 0.485 4.827 4.340 0.004 0.000 0.304 23 R C 0.127 176.519 176.300 0.154 0.000 1.072 23 R CA 0.475 56.484 56.100 -0.152 0.000 0.980 23 R CB 0.331 30.584 30.300 -0.078 0.000 0.986 23 R HN 0.457 nan 8.270 nan 0.000 0.448 24 D N 3.947 124.437 120.400 0.149 0.000 2.687 24 D HA 0.333 4.976 4.640 0.004 0.000 0.264 24 D C -2.031 174.313 176.300 0.074 0.000 1.091 24 D CA -1.703 52.435 54.000 0.230 0.000 1.123 24 D CB 0.712 41.693 40.800 0.302 0.000 1.407 24 D HN 0.183 nan 8.370 nan 0.000 0.591 25 P HA 0.080 nan 4.420 nan 0.000 0.225 25 P C 0.205 177.134 177.300 -0.618 0.000 1.148 25 P CA 0.887 63.768 63.100 -0.365 0.000 0.779 25 P CB -0.070 31.261 31.700 -0.614 0.000 0.780 26 F N -1.175 118.768 119.950 -0.013 0.000 2.683 26 F HA 0.502 5.032 4.527 0.004 0.000 0.306 26 F C 1.189 176.976 175.800 -0.022 0.000 1.102 26 F CA -0.269 57.718 58.000 -0.022 0.000 1.244 26 F CB 0.777 39.756 39.000 -0.036 0.000 1.029 26 F HN -0.161 nan 8.300 nan 0.000 0.545 27 G N -0.698 108.160 108.800 0.098 0.000 2.720 27 G HA2 0.371 4.333 3.960 0.004 0.000 0.295 27 G HA3 0.371 4.333 3.960 0.004 0.000 0.295 27 G C -1.709 173.186 174.900 -0.009 0.000 1.437 27 G CA -0.674 44.454 45.100 0.047 0.000 0.886 27 G HN -0.234 nan 8.290 nan 0.000 0.509 28 D N 0.177 120.558 120.400 -0.032 0.000 2.377 28 D HA 0.509 5.152 4.640 0.004 0.000 0.245 28 D C 1.044 177.275 176.300 -0.114 0.000 1.196 28 D CA 0.356 54.319 54.000 -0.062 0.000 0.962 28 D CB 1.352 42.120 40.800 -0.052 0.000 1.127 28 D HN 0.624 nan 8.370 nan 0.000 0.471 29 A N -0.094 122.642 122.820 -0.139 0.000 2.531 29 A HA 0.247 4.569 4.320 0.004 0.000 0.236 29 A C 1.123 178.586 177.584 -0.201 0.000 1.062 29 A CA 0.357 52.265 52.037 -0.216 0.000 0.760 29 A CB -0.013 18.878 19.000 -0.181 0.000 0.995 29 A HN 0.614 nan 8.150 nan 0.000 0.501 30 T N -0.508 113.884 114.554 -0.271 0.000 3.010 30 T HA 0.306 4.658 4.350 0.004 0.000 0.257 30 T C 0.632 175.175 174.700 -0.263 0.000 1.020 30 T CA 0.006 61.969 62.100 -0.228 0.000 0.938 30 T CB 0.042 68.776 68.868 -0.223 0.000 1.049 30 T HN 0.655 nan 8.240 nan 0.000 0.522 31 R N 1.310 121.627 120.500 -0.306 0.000 2.750 31 R HA 0.627 4.970 4.340 0.004 0.000 0.281 31 R C -0.521 175.695 176.300 -0.140 0.000 0.972 31 R CA -1.127 54.770 56.100 -0.339 0.000 0.912 31 R CB 2.103 32.059 30.300 -0.574 0.000 1.187 31 R HN 0.356 nan 8.270 nan 0.000 0.464 32 R N 0.831 121.339 120.500 0.013 0.000 2.707 32 R HA 0.502 4.844 4.340 0.004 0.000 0.270 32 R C -0.267 176.159 176.300 0.210 0.000 1.083 32 R CA -0.380 55.794 56.100 0.124 0.000 1.182 32 R CB 0.401 30.808 30.300 0.178 0.000 1.084 32 R HN 0.560 nan 8.270 nan 0.000 0.528 33 A N 2.298 125.200 122.820 0.136 0.000 2.445 33 A HA 0.273 4.595 4.320 0.004 0.000 0.242 33 A C -0.163 177.507 177.584 0.143 0.000 1.075 33 A CA -0.561 51.558 52.037 0.136 0.000 0.777 33 A CB 0.135 19.191 19.000 0.094 0.000 1.013 33 A HN 0.617 nan 8.150 nan 0.000 0.493 34 L N 1.694 122.996 121.223 0.133 0.000 2.289 34 L HA 0.241 4.583 4.340 0.004 0.000 0.285 34 L C 0.006 176.930 176.870 0.089 0.000 1.049 34 L CA -0.785 54.095 54.840 0.068 0.000 0.804 34 L CB 1.406 43.513 42.059 0.079 0.000 1.195 34 L HN 0.792 nan 8.230 nan 0.000 0.428 35 D N 5.057 125.501 120.400 0.072 0.000 2.425 35 D HA 0.067 4.710 4.640 0.004 0.000 0.247 35 D C -1.693 174.684 176.300 0.129 0.000 1.147 35 D CA -1.726 52.333 54.000 0.097 0.000 0.879 35 D CB 1.597 42.443 40.800 0.077 0.000 1.179 35 D HN 0.181 nan 8.370 nan 0.000 0.456 36 P HA -0.169 nan 4.420 nan 0.000 0.217 36 P C 1.485 178.939 177.300 0.257 0.000 1.148 36 P CA 0.626 63.855 63.100 0.216 0.000 0.828 36 P CB 0.264 32.071 31.700 0.180 0.000 0.783 37 V N 0.068 120.104 119.914 0.204 0.000 2.427 37 V HA -0.228 3.894 4.120 0.004 0.000 0.248 37 V C 2.592 178.734 176.094 0.079 0.000 1.051 37 V CA 2.164 64.550 62.300 0.142 0.000 1.048 37 V CB -1.167 30.717 31.823 0.102 0.000 0.666 37 V HN 0.187 nan 8.190 nan 0.000 0.456 38 E N 0.539 120.781 120.200 0.069 0.000 2.072 38 E HA -0.169 4.184 4.350 0.004 0.000 0.191 38 E C 2.223 178.845 176.600 0.036 0.000 0.985 38 E CA 1.739 58.152 56.400 0.021 0.000 0.801 38 E CB -0.322 29.384 29.700 0.010 0.000 0.750 38 E HN 0.502 nan 8.360 nan 0.000 0.452 39 S N -0.374 115.407 115.700 0.135 0.000 2.370 39 S HA -0.150 4.322 4.470 0.004 0.000 0.226 39 S C 1.971 176.643 174.600 0.119 0.000 1.033 39 S CA 1.206 59.536 58.200 0.215 0.000 1.011 39 S CB -0.347 63.016 63.200 0.273 0.000 0.852 39 S HN 0.192 nan 8.310 nan 0.000 0.457 40 V N 2.191 122.175 119.914 0.118 0.000 2.287 40 V HA -0.216 3.906 4.120 0.004 0.000 0.248 40 V C 2.465 178.545 176.094 -0.022 0.000 1.053 40 V CA 1.744 64.082 62.300 0.063 0.000 1.027 40 V CB -0.633 31.200 31.823 0.016 0.000 0.646 40 V HN 0.412 nan 8.190 nan 0.000 0.447 41 R N -0.340 120.128 120.500 -0.053 0.000 2.081 41 R HA -0.112 4.230 4.340 0.004 0.000 0.235 41 R C 2.530 178.718 176.300 -0.187 0.000 1.131 41 R CA 1.222 57.260 56.100 -0.103 0.000 0.960 41 R CB -0.399 29.842 30.300 -0.098 0.000 0.856 41 R HN 0.421 nan 8.270 nan 0.000 0.436 42 R N 0.869 121.187 120.500 -0.304 0.000 2.075 42 R HA -0.044 4.298 4.340 0.004 0.000 0.232 42 R C 2.387 178.414 176.300 -0.455 0.000 1.126 42 R CA 1.038 56.779 56.100 -0.598 0.000 0.963 42 R CB -0.617 28.882 30.300 -1.335 0.000 0.858 42 R HN 0.284 nan 8.270 nan 0.000 0.435 43 L N 0.403 121.475 121.223 -0.252 0.000 2.093 43 L HA -0.100 4.242 4.340 0.004 0.000 0.208 43 L C 2.666 179.512 176.870 -0.040 0.000 1.085 43 L CA 1.149 55.922 54.840 -0.112 0.000 0.755 43 L CB -0.627 41.434 42.059 0.005 0.000 0.904 43 L HN 0.152 nan 8.230 nan 0.000 0.435 44 A N 0.023 122.818 122.820 -0.042 0.000 1.933 44 A HA -0.226 4.096 4.320 0.004 0.000 0.218 44 A C 2.137 179.704 177.584 -0.029 0.000 1.175 44 A CA 1.654 53.683 52.037 -0.014 0.000 0.628 44 A CB -0.413 18.567 19.000 -0.034 0.000 0.814 44 A HN 0.462 nan 8.150 nan 0.000 0.444 45 E N -0.313 119.834 120.200 -0.089 0.000 2.204 45 E HA -0.077 4.275 4.350 0.004 0.000 0.194 45 E C 1.567 178.131 176.600 -0.059 0.000 0.989 45 E CA 0.746 57.093 56.400 -0.088 0.000 0.824 45 E CB -0.216 29.396 29.700 -0.147 0.000 0.756 45 E HN 0.629 nan 8.360 nan 0.000 0.477 46 L N -0.618 120.568 121.223 -0.061 0.000 2.554 46 L HA 0.082 4.424 4.340 0.004 0.000 0.226 46 L C 1.381 178.292 176.870 0.068 0.000 1.137 46 L CA 0.538 55.372 54.840 -0.010 0.000 0.863 46 L CB 0.105 42.148 42.059 -0.027 0.000 0.985 46 L HN 0.316 nan 8.230 nan 0.000 0.451 47 G N -0.383 108.472 108.800 0.092 0.000 2.148 47 G HA2 -0.186 3.777 3.960 0.004 0.000 0.203 47 G HA3 -0.186 3.777 3.960 0.004 0.000 0.203 47 G C 0.346 175.396 174.900 0.251 0.000 0.993 47 G CA -0.158 45.035 45.100 0.155 0.000 0.661 47 G HN 0.433 nan 8.290 nan 0.000 0.518 48 A N -0.463 122.520 122.820 0.273 0.000 2.425 48 A HA 0.615 4.937 4.320 0.004 0.000 0.242 48 A C 0.908 178.677 177.584 0.309 0.000 1.077 48 A CA 1.238 53.515 52.037 0.400 0.000 0.781 48 A CB 0.350 19.624 19.000 0.456 0.000 1.020 48 A HN 1.184 nan 8.150 nan 0.000 0.494 49 H N 0.275 119.480 119.070 0.225 0.000 2.465 49 H HA 0.399 4.957 4.556 0.004 0.000 0.289 49 H C 0.761 176.166 175.328 0.128 0.000 1.022 49 H CA 1.444 57.566 56.048 0.124 0.000 1.340 49 H CB 0.284 30.082 29.762 0.061 0.000 1.437 49 H HN 0.932 nan 8.280 nan 0.000 0.539 50 G N -0.727 108.180 108.800 0.177 0.000 2.495 50 G HA2 0.445 4.408 3.960 0.004 0.000 0.294 50 G HA3 0.445 4.408 3.960 0.004 0.000 0.294 50 G C -1.568 173.499 174.900 0.278 0.000 1.397 50 G CA -0.326 44.839 45.100 0.109 0.000 0.790 50 G HN 0.587 nan 8.290 nan 0.000 0.486 51 V N -2.364 117.715 119.914 0.276 0.000 3.102 51 V HA 0.993 5.115 4.120 0.004 0.000 0.312 51 V C 0.042 176.374 176.094 0.396 0.000 1.135 51 V CA -0.052 62.469 62.300 0.370 0.000 1.022 51 V CB 1.391 33.451 31.823 0.395 0.000 1.056 51 V HN 1.661 nan 8.190 nan 0.000 0.436 52 T N -0.164 114.638 114.554 0.413 0.000 2.916 52 T HA 0.933 5.285 4.350 0.004 0.000 0.292 52 T C -0.889 174.155 174.700 0.573 0.000 1.064 52 T CA -0.549 61.780 62.100 0.381 0.000 1.011 52 T CB 2.024 71.017 68.868 0.209 0.000 1.152 52 T HN 1.921 nan 8.240 nan 0.000 0.510 53 F N -1.576 118.582 119.950 0.346 0.000 2.654 53 F HA 0.735 5.264 4.527 0.004 0.000 0.308 53 F C -0.993 174.885 175.800 0.130 0.000 1.108 53 F CA -1.434 56.788 58.000 0.370 0.000 0.957 53 F CB 0.503 39.593 39.000 0.150 0.000 1.309 53 F HN 0.707 nan 8.300 nan 0.000 0.446 54 H N 1.487 120.718 119.070 0.267 0.000 2.551 54 H HA 0.199 4.758 4.556 0.004 0.000 0.358 54 H C 0.644 176.174 175.328 0.337 0.000 1.151 54 H CA 0.478 56.575 56.048 0.081 0.000 1.374 54 H CB 0.880 30.636 29.762 -0.010 0.000 1.473 54 H HN 0.704 nan 8.280 nan 0.000 0.574 55 D N 1.118 121.745 120.400 0.377 0.000 2.157 55 D HA -0.247 4.396 4.640 0.004 0.000 0.191 55 D C 0.714 177.158 176.300 0.240 0.000 1.004 55 D CA 1.671 55.883 54.000 0.354 0.000 0.854 55 D CB -0.258 40.686 40.800 0.241 0.000 0.936 55 D HN 0.532 nan 8.370 nan 0.000 0.446 56 D N 0.058 120.581 120.400 0.205 0.000 2.347 56 D HA -0.047 4.595 4.640 0.004 0.000 0.215 56 D C 1.181 177.557 176.300 0.128 0.000 0.976 56 D CA 0.488 54.577 54.000 0.147 0.000 0.884 56 D CB -0.134 40.741 40.800 0.124 0.000 0.915 56 D HN 0.297 nan 8.370 nan 0.000 0.526 57 D N -0.132 120.391 120.400 0.206 0.000 2.234 57 D HA -0.061 4.581 4.640 0.004 0.000 0.205 57 D C 1.949 178.287 176.300 0.063 0.000 0.962 57 D CA 0.279 54.404 54.000 0.208 0.000 0.855 57 D CB 0.304 41.342 40.800 0.397 0.000 0.951 57 D HN 0.200 nan 8.370 nan 0.000 0.500 58 L N -0.225 120.985 121.223 -0.022 0.000 2.286 58 L HA 0.262 4.604 4.340 0.004 0.000 0.203 58 L C 0.247 176.952 176.870 -0.275 0.000 1.068 58 L CA 0.807 55.494 54.840 -0.255 0.000 0.811 58 L CB 0.410 42.133 42.059 -0.559 0.000 0.989 58 L HN -0.225 nan 8.230 nan 0.000 0.467 59 I N 1.138 121.597 120.570 -0.185 0.000 2.411 59 I HA 0.335 4.508 4.170 0.004 0.000 0.284 59 I C -2.250 173.785 176.117 -0.138 0.000 1.012 59 I CA -1.937 59.222 61.300 -0.235 0.000 1.119 59 I CB 1.347 39.296 38.000 -0.085 0.000 1.261 59 I HN -0.034 nan 8.210 nan 0.000 0.448 60 P HA -0.100 nan 4.420 nan 0.000 0.264 60 P C -0.309 177.029 177.300 0.064 0.000 1.183 60 P CA 0.014 63.097 63.100 -0.029 0.000 0.763 60 P CB 0.248 31.927 31.700 -0.034 0.000 0.807 61 F N 3.051 123.010 119.950 0.015 0.000 2.612 61 F HA 0.208 4.737 4.527 0.004 0.000 0.389 61 F C 1.613 177.443 175.800 0.050 0.000 1.055 61 F CA 2.073 60.102 58.000 0.049 0.000 1.232 61 F CB -0.203 38.849 39.000 0.086 0.000 1.044 61 F HN 0.671 nan 8.300 nan 0.000 0.560 62 G N 2.741 111.239 108.800 -0.503 0.000 2.195 62 G HA2 -0.281 3.681 3.960 0.004 0.000 0.246 62 G HA3 -0.281 3.681 3.960 0.004 0.000 0.246 62 G C 0.414 175.247 174.900 -0.113 0.000 0.984 62 G CA 0.054 44.974 45.100 -0.301 0.000 0.633 62 G HN 0.857 nan 8.290 nan 0.000 0.525 63 S N 1.145 116.809 115.700 -0.061 0.000 2.571 63 S HA 0.382 4.854 4.470 0.004 0.000 0.298 63 S C 1.173 175.769 174.600 -0.006 0.000 1.280 63 S CA 0.576 58.778 58.200 0.004 0.000 1.052 63 S CB 0.783 64.006 63.200 0.039 0.000 0.799 63 S HN 1.746 nan 8.310 nan 0.000 0.501 64 S N 2.023 117.735 115.700 0.020 0.000 2.584 64 S HA 0.119 4.592 4.470 0.004 0.000 0.270 64 S C 0.786 175.400 174.600 0.023 0.000 1.346 64 S CA -0.638 57.571 58.200 0.015 0.000 1.018 64 S CB 0.495 63.707 63.200 0.020 0.000 0.899 64 S HN 0.686 nan 8.310 nan 0.000 0.542 65 D N 1.167 121.577 120.400 0.017 0.000 2.182 65 D HA -0.121 4.522 4.640 0.004 0.000 0.201 65 D C 2.164 178.482 176.300 0.030 0.000 0.986 65 D CA 1.833 55.847 54.000 0.023 0.000 0.847 65 D CB -0.206 40.606 40.800 0.020 0.000 0.942 65 D HN 0.763 nan 8.370 nan 0.000 0.467 66 S N 0.276 115.991 115.700 0.025 0.000 2.395 66 S HA -0.074 4.399 4.470 0.004 0.000 0.225 66 S C 1.822 176.434 174.600 0.021 0.000 1.027 66 S CA 0.458 58.670 58.200 0.020 0.000 0.965 66 S CB -0.157 63.050 63.200 0.012 0.000 0.812 66 S HN 0.208 nan 8.310 nan 0.000 0.482 67 E N 1.322 121.545 120.200 0.037 0.000 2.106 67 E HA -0.092 4.260 4.350 0.004 0.000 0.192 67 E C 2.238 178.918 176.600 0.134 0.000 0.984 67 E CA 0.842 57.275 56.400 0.056 0.000 0.806 67 E CB -0.162 29.602 29.700 0.106 0.000 0.750 67 E HN 0.545 nan 8.360 nan 0.000 0.458 68 R N 1.382 121.959 120.500 0.128 0.000 2.094 68 R HA -0.255 4.088 4.340 0.004 0.000 0.239 68 R C 2.305 178.668 176.300 0.105 0.000 1.137 68 R CA 2.104 58.281 56.100 0.128 0.000 0.943 68 R CB -0.154 30.186 30.300 0.067 0.000 0.850 68 R HN 0.158 nan 8.270 nan 0.000 0.433 69 E N -0.209 120.028 120.200 0.061 0.000 2.118 69 E HA -0.263 4.089 4.350 0.004 0.000 0.195 69 E C 1.718 178.336 176.600 0.030 0.000 0.992 69 E CA 1.674 58.101 56.400 0.044 0.000 0.804 69 E CB 0.027 29.745 29.700 0.030 0.000 0.741 69 E HN 0.371 nan 8.360 nan 0.000 0.458 70 E N -0.590 119.605 120.200 -0.009 0.000 2.107 70 E HA -0.144 4.208 4.350 0.004 0.000 0.191 70 E C 1.765 178.324 176.600 -0.069 0.000 0.982 70 E CA 1.311 57.673 56.400 -0.064 0.000 0.809 70 E CB -0.078 29.537 29.700 -0.142 0.000 0.756 70 E HN 0.433 nan 8.360 nan 0.000 0.459 71 H N -1.334 117.748 119.070 0.020 0.000 2.353 71 H HA -0.092 4.466 4.556 0.004 0.000 0.300 71 H C 1.944 177.291 175.328 0.032 0.000 1.090 71 H CA 1.528 57.586 56.048 0.016 0.000 1.327 71 H CB 0.137 29.891 29.762 -0.014 0.000 1.383 71 H HN 0.020 nan 8.280 nan 0.000 0.508 72 V N 0.745 120.743 119.914 0.141 0.000 2.358 72 V HA -0.234 3.889 4.120 0.004 0.000 0.246 72 V C 2.337 178.514 176.094 0.138 0.000 1.047 72 V CA 1.930 64.303 62.300 0.121 0.000 1.035 72 V CB -0.385 31.486 31.823 0.081 0.000 0.658 72 V HN 0.383 nan 8.190 nan 0.000 0.452 73 K N 0.298 120.748 120.400 0.084 0.000 2.026 73 K HA -0.210 4.112 4.320 0.004 0.000 0.208 73 K C 2.372 179.011 176.600 0.065 0.000 1.048 73 K CA 1.619 57.941 56.287 0.059 0.000 0.929 73 K CB -0.180 32.338 32.500 0.029 0.000 0.713 73 K HN 0.311 nan 8.250 nan 0.000 0.439 74 R N -0.504 120.040 120.500 0.073 0.000 2.091 74 R HA -0.152 4.190 4.340 0.004 0.000 0.238 74 R C 2.311 178.686 176.300 0.124 0.000 1.136 74 R CA 1.709 57.856 56.100 0.078 0.000 0.959 74 R CB -0.435 29.913 30.300 0.081 0.000 0.856 74 R HN 0.257 nan 8.270 nan 0.000 0.437 75 F N 1.493 121.446 119.950 0.005 0.000 2.102 75 F HA -0.167 4.362 4.527 0.004 0.000 0.298 75 F C 2.473 178.268 175.800 -0.008 0.000 1.105 75 F CA 1.528 59.525 58.000 -0.004 0.000 1.239 75 F CB -0.190 38.789 39.000 -0.035 0.000 0.991 75 F HN -0.220 nan 8.300 nan 0.000 0.474 76 R N 0.160 120.662 120.500 0.003 0.000 2.105 76 R HA -0.221 4.121 4.340 0.004 0.000 0.239 76 R C 2.310 178.546 176.300 -0.106 0.000 1.135 76 R CA 1.733 57.781 56.100 -0.087 0.000 0.967 76 R CB -0.546 29.761 30.300 0.011 0.000 0.861 76 R HN 0.336 nan 8.270 nan 0.000 0.442 77 Q N -0.191 119.576 119.800 -0.056 0.000 2.119 77 Q HA -0.011 4.331 4.340 0.004 0.000 0.201 77 Q C 1.825 177.774 176.000 -0.085 0.000 0.972 77 Q CA 2.008 57.779 55.803 -0.053 0.000 0.847 77 Q CB -0.351 28.373 28.738 -0.023 0.000 0.903 77 Q HN 0.415 nan 8.270 nan 0.000 0.433 78 A N 0.057 122.810 122.820 -0.111 0.000 1.940 78 A HA -0.148 4.174 4.320 0.004 0.000 0.219 78 A C 2.071 179.545 177.584 -0.183 0.000 1.176 78 A CA 1.494 53.452 52.037 -0.131 0.000 0.631 78 A CB -0.753 18.173 19.000 -0.123 0.000 0.814 78 A HN 0.451 nan 8.150 nan 0.000 0.446 79 L N -0.683 120.370 121.223 -0.284 0.000 2.056 79 L HA -0.161 4.182 4.340 0.004 0.000 0.207 79 L C 2.005 178.786 176.870 -0.148 0.000 1.078 79 L CA 1.311 55.997 54.840 -0.255 0.000 0.749 79 L CB -0.623 41.246 42.059 -0.317 0.000 0.901 79 L HN 0.256 nan 8.230 nan 0.000 0.433 80 D N -0.035 120.292 120.400 -0.121 0.000 2.144 80 D HA -0.163 4.479 4.640 0.004 0.000 0.200 80 D C 1.716 177.976 176.300 -0.066 0.000 0.978 80 D CA 1.087 55.040 54.000 -0.079 0.000 0.833 80 D CB -0.160 40.604 40.800 -0.060 0.000 0.961 80 D HN 0.258 nan 8.370 nan 0.000 0.470 81 D N -0.828 119.531 120.400 -0.070 0.000 2.269 81 D HA -0.056 4.586 4.640 0.004 0.000 0.208 81 D C 1.909 178.175 176.300 -0.056 0.000 0.963 81 D CA 1.125 55.092 54.000 -0.056 0.000 0.864 81 D CB 0.041 40.810 40.800 -0.053 0.000 0.936 81 D HN 0.346 nan 8.370 nan 0.000 0.505 82 T N -4.766 109.747 114.554 -0.069 0.000 2.985 82 T HA 0.366 4.719 4.350 0.004 0.000 0.254 82 T C 1.675 176.341 174.700 -0.057 0.000 1.021 82 T CA 0.589 62.653 62.100 -0.061 0.000 0.957 82 T CB 0.944 69.772 68.868 -0.068 0.000 1.047 82 T HN 0.110 nan 8.240 nan 0.000 0.511 83 G N 1.993 110.752 108.800 -0.067 0.000 2.179 83 G HA2 -0.230 3.732 3.960 0.004 0.000 0.260 83 G HA3 -0.230 3.732 3.960 0.004 0.000 0.260 83 G C 0.151 174.996 174.900 -0.093 0.000 0.977 83 G CA 0.256 45.317 45.100 -0.065 0.000 0.641 83 G HN 0.486 nan 8.290 nan 0.000 0.533 84 M N 0.179 119.718 119.600 -0.102 0.000 2.243 84 M HA 0.363 4.845 4.480 0.004 0.000 0.341 84 M C 0.637 176.848 176.300 -0.148 0.000 1.130 84 M CA 0.324 55.552 55.300 -0.121 0.000 1.162 84 M CB 0.777 33.329 32.600 -0.081 0.000 1.497 84 M HN -0.005 nan 8.290 nan 0.000 0.456 85 K N 1.563 121.845 120.400 -0.198 0.000 2.185 85 K HA 0.631 4.954 4.320 0.004 0.000 0.240 85 K C -0.927 175.669 176.600 -0.007 0.000 0.983 85 K CA -0.756 55.446 56.287 -0.142 0.000 0.873 85 K CB 1.624 33.976 32.500 -0.246 0.000 1.118 85 K HN 0.435 nan 8.250 nan 0.000 0.441 86 V N 3.659 123.617 119.914 0.073 0.000 2.276 86 V HA 0.162 4.284 4.120 0.004 0.000 0.268 86 V C -1.906 174.276 176.094 0.147 0.000 1.032 86 V CA -1.192 61.223 62.300 0.192 0.000 0.810 86 V CB 1.128 33.149 31.823 0.330 0.000 1.060 86 V HN 0.550 nan 8.190 nan 0.000 0.446 87 P HA 0.073 nan 4.420 nan 0.000 0.231 87 P C 0.276 177.600 177.300 0.041 0.000 1.168 87 P CA 0.806 63.968 63.100 0.103 0.000 0.779 87 P CB 0.484 32.277 31.700 0.156 0.000 0.844 88 M N -0.489 119.104 119.600 -0.012 0.000 2.520 88 M HA 0.673 5.155 4.480 0.004 0.000 0.283 88 M C -2.104 174.027 176.300 -0.281 0.000 1.237 88 M CA -0.979 54.211 55.300 -0.184 0.000 0.885 88 M CB 2.539 34.913 32.600 -0.376 0.000 1.727 88 M HN -0.148 nan 8.290 nan 0.000 0.468 89 A N 1.689 124.222 122.820 -0.479 0.000 2.593 89 A HA 0.909 5.231 4.320 0.004 0.000 0.290 89 A C -1.106 175.829 177.584 -1.081 0.000 1.126 89 A CA -0.377 51.166 52.037 -0.825 0.000 0.695 89 A CB 1.964 20.393 19.000 -0.952 0.000 1.290 89 A HN 0.898 nan 8.150 nan 0.000 0.414 90 T N -0.882 113.066 114.554 -1.010 0.000 2.731 90 T HA 0.701 5.053 4.350 0.004 0.000 0.300 90 T C -1.146 173.344 174.700 -0.349 0.000 1.283 90 T CA 0.070 61.644 62.100 -0.877 0.000 1.005 90 T CB 1.571 70.057 68.868 -0.637 0.000 1.420 90 T HN 0.947 nan 8.240 nan 0.000 0.503 91 T N 3.031 117.568 114.554 -0.028 0.000 2.823 91 T HA 0.461 4.813 4.350 0.004 0.000 0.279 91 T C -0.307 174.482 174.700 0.149 0.000 0.998 91 T CA -0.746 61.432 62.100 0.130 0.000 0.994 91 T CB 1.038 69.997 68.868 0.152 0.000 0.960 91 T HN 0.539 nan 8.240 nan 0.000 0.448 92 N N 3.036 121.757 118.700 0.033 0.000 2.439 92 N HA 0.151 4.894 4.740 0.004 0.000 0.243 92 N C -0.443 174.795 175.510 -0.453 0.000 1.088 92 N CA -0.284 52.537 53.050 -0.383 0.000 0.940 92 N CB 0.047 38.200 38.487 -0.557 0.000 1.180 92 N HN 0.572 nan 8.380 nan 0.000 0.505 93 L N 4.701 125.623 121.223 -0.500 0.000 3.154 93 L HA 0.279 4.621 4.340 0.004 0.000 0.266 93 L C 0.061 176.590 176.870 -0.570 0.000 1.300 93 L CA -0.195 54.073 54.840 -0.954 0.000 1.028 93 L CB -0.365 41.100 42.059 -0.990 0.000 1.412 93 L HN 0.494 nan 8.230 nan 0.000 0.564 94 F N -5.456 114.386 119.950 -0.180 0.000 2.897 94 F HA 0.240 4.769 4.527 0.004 0.000 0.364 94 F C 1.613 177.460 175.800 0.079 0.000 0.940 94 F CA -0.226 57.734 58.000 -0.066 0.000 1.106 94 F CB -0.140 38.770 39.000 -0.151 0.000 1.034 94 F HN -0.253 nan 8.300 nan 0.000 0.583 95 T N -0.385 114.079 114.554 -0.151 0.000 2.852 95 T HA -0.042 4.310 4.350 0.004 0.000 0.256 95 T C 0.644 175.336 174.700 -0.012 0.000 1.038 95 T CA 0.951 63.040 62.100 -0.018 0.000 1.141 95 T CB -0.471 68.300 68.868 -0.162 0.000 0.869 95 T HN 0.269 nan 8.240 nan 0.000 0.439 96 H N 2.418 121.421 119.070 -0.112 0.000 2.928 96 H HA 0.031 4.590 4.556 0.004 0.000 0.338 96 H C -1.814 173.394 175.328 -0.200 0.000 1.047 96 H CA -1.468 54.412 56.048 -0.279 0.000 1.435 96 H CB 1.342 30.775 29.762 -0.549 0.000 1.428 96 H HN -0.020 nan 8.280 nan 0.000 0.590 97 P HA -0.186 nan 4.420 nan 0.000 0.218 97 P C 1.644 178.903 177.300 -0.069 0.000 1.146 97 P CA 0.636 63.616 63.100 -0.200 0.000 0.813 97 P CB 0.181 31.709 31.700 -0.287 0.000 0.778 98 V N -1.507 118.437 119.914 0.051 0.000 2.720 98 V HA -0.179 3.944 4.120 0.004 0.000 0.256 98 V C 1.249 177.173 176.094 -0.283 0.000 1.082 98 V CA 1.566 63.731 62.300 -0.225 0.000 1.101 98 V CB -1.098 30.430 31.823 -0.493 0.000 0.693 98 V HN -0.055 nan 8.190 nan 0.000 0.479 99 F N 1.082 121.074 119.950 0.070 0.000 2.693 99 F HA 0.202 4.731 4.527 0.004 0.000 0.303 99 F C 1.981 177.778 175.800 -0.005 0.000 1.143 99 F CA 0.086 58.100 58.000 0.023 0.000 1.389 99 F CB -0.770 38.232 39.000 0.004 0.000 1.060 99 F HN 0.317 nan 8.300 nan 0.000 0.535 100 K N -0.479 119.982 120.400 0.101 0.000 2.280 100 K HA -0.197 4.126 4.320 0.004 0.000 0.202 100 K C 0.765 177.389 176.600 0.040 0.000 1.047 100 K CA 1.917 58.235 56.287 0.052 0.000 0.942 100 K CB -0.153 32.351 32.500 0.006 0.000 0.739 100 K HN 0.136 nan 8.250 nan 0.000 0.457 101 D N 0.392 120.824 120.400 0.052 0.000 2.462 101 D HA 0.209 4.852 4.640 0.004 0.000 0.221 101 D C -0.075 176.246 176.300 0.034 0.000 1.173 101 D CA 0.584 54.602 54.000 0.030 0.000 0.831 101 D CB 0.770 41.585 40.800 0.025 0.000 1.001 101 D HN 0.475 nan 8.370 nan 0.000 0.499 102 G N -1.928 106.906 108.800 0.056 0.000 2.423 102 G HA2 0.241 4.203 3.960 0.004 0.000 0.684 102 G HA3 0.241 4.203 3.960 0.004 0.000 0.684 102 G C 0.471 175.425 174.900 0.090 0.000 1.309 102 G CA -0.347 44.756 45.100 0.005 0.000 0.950 102 G HN 0.279 nan 8.290 nan 0.000 0.587 103 G N -1.275 107.476 108.800 -0.083 0.000 2.613 103 G HA2 0.438 4.400 3.960 0.004 0.000 0.218 103 G HA3 0.438 4.400 3.960 0.004 0.000 0.218 103 G C 1.341 176.291 174.900 0.083 0.000 1.508 103 G CA 1.062 46.108 45.100 -0.090 0.000 0.788 103 G HN 0.536 nan 8.290 nan 0.000 0.603 104 F N 2.271 122.155 119.950 -0.111 0.000 2.365 104 F HA 0.096 4.625 4.527 0.004 0.000 0.300 104 F C 2.574 178.340 175.800 -0.057 0.000 1.090 104 F CA 1.255 59.190 58.000 -0.108 0.000 1.408 104 F CB -0.687 38.197 39.000 -0.194 0.000 1.060 104 F HN 0.277 nan 8.300 nan 0.000 0.534 105 T N -2.841 111.787 114.554 0.123 0.000 3.252 105 T HA 0.646 4.998 4.350 0.004 0.000 0.286 105 T C 0.538 175.269 174.700 0.052 0.000 1.013 105 T CA -0.099 62.043 62.100 0.071 0.000 0.914 105 T CB -0.552 68.337 68.868 0.035 0.000 1.131 105 T HN 0.113 nan 8.240 nan 0.000 0.529 106 A N 1.854 124.718 122.820 0.074 0.000 2.561 106 A HA 0.283 4.605 4.320 0.004 0.000 0.234 106 A C 1.392 179.008 177.584 0.054 0.000 1.055 106 A CA -0.275 51.805 52.037 0.071 0.000 0.756 106 A CB 0.020 19.087 19.000 0.111 0.000 0.986 106 A HN 0.391 nan 8.150 nan 0.000 0.505 107 N N 0.861 119.584 118.700 0.037 0.000 2.166 107 N HA -0.079 4.663 4.740 0.004 0.000 0.186 107 N C -0.106 175.423 175.510 0.031 0.000 1.019 107 N CA 1.048 54.115 53.050 0.029 0.000 0.856 107 N CB -0.145 38.353 38.487 0.018 0.000 0.993 107 N HN 0.673 nan 8.380 nan 0.000 0.426 108 D N 0.578 120.999 120.400 0.034 0.000 2.371 108 D HA -0.011 4.631 4.640 0.004 0.000 0.256 108 D C 1.231 177.558 176.300 0.044 0.000 1.193 108 D CA 0.030 54.048 54.000 0.031 0.000 0.881 108 D CB 1.227 42.040 40.800 0.022 0.000 1.143 108 D HN 0.168 nan 8.370 nan 0.000 0.473 109 R N 2.594 123.115 120.500 0.036 0.000 2.096 109 R HA -0.161 4.181 4.340 0.004 0.000 0.235 109 R C 1.169 177.500 176.300 0.052 0.000 1.127 109 R CA 1.548 57.672 56.100 0.041 0.000 0.968 109 R CB 0.185 30.502 30.300 0.027 0.000 0.861 109 R HN 0.409 nan 8.270 nan 0.000 0.440 110 D N -0.222 120.204 120.400 0.043 0.000 2.178 110 D HA -0.123 4.519 4.640 0.004 0.000 0.202 110 D C 1.869 178.224 176.300 0.091 0.000 0.974 110 D CA 0.871 54.900 54.000 0.049 0.000 0.841 110 D CB -0.479 40.331 40.800 0.017 0.000 0.953 110 D HN 0.165 nan 8.370 nan 0.000 0.478 111 V N 0.889 120.858 119.914 0.091 0.000 2.343 111 V HA -0.212 3.910 4.120 0.004 0.000 0.247 111 V C 2.680 178.931 176.094 0.262 0.000 1.051 111 V CA 1.778 64.176 62.300 0.163 0.000 1.036 111 V CB -0.538 31.360 31.823 0.125 0.000 0.654 111 V HN 0.164 nan 8.190 nan 0.000 0.451 112 R N 0.001 120.612 120.500 0.184 0.000 2.091 112 R HA -0.156 4.186 4.340 0.004 0.000 0.238 112 R C 2.517 178.911 176.300 0.156 0.000 1.136 112 R CA 1.599 57.807 56.100 0.179 0.000 0.959 112 R CB -0.420 29.947 30.300 0.111 0.000 0.856 112 R HN 0.485 nan 8.270 nan 0.000 0.437 113 R N -0.429 120.145 120.500 0.124 0.000 2.081 113 R HA -0.171 4.171 4.340 0.004 0.000 0.235 113 R C 2.201 178.585 176.300 0.140 0.000 1.131 113 R CA 1.508 57.663 56.100 0.093 0.000 0.960 113 R CB -0.473 29.870 30.300 0.072 0.000 0.856 113 R HN 0.258 nan 8.270 nan 0.000 0.436 114 Y N 1.412 121.760 120.300 0.079 0.000 2.165 114 Y HA -0.228 4.324 4.550 0.004 0.000 0.286 114 Y C 2.283 178.290 175.900 0.178 0.000 1.155 114 Y CA 1.268 59.429 58.100 0.102 0.000 1.164 114 Y CB -0.463 38.050 38.460 0.087 0.000 0.978 114 Y HN 0.055 nan 8.280 nan 0.000 0.513 115 A N 0.189 123.153 122.820 0.239 0.000 1.908 115 A HA -0.182 4.140 4.320 0.004 0.000 0.218 115 A C 2.346 179.992 177.584 0.103 0.000 1.181 115 A CA 1.889 54.016 52.037 0.151 0.000 0.627 115 A CB -1.167 17.971 19.000 0.230 0.000 0.818 115 A HN 0.566 nan 8.150 nan 0.000 0.445 116 L N -1.142 120.138 121.223 0.095 0.000 2.046 116 L HA -0.170 4.172 4.340 0.004 0.000 0.208 116 L C 2.884 179.700 176.870 -0.091 0.000 1.077 116 L CA 1.049 55.876 54.840 -0.023 0.000 0.747 116 L CB -0.370 41.615 42.059 -0.122 0.000 0.896 116 L HN 0.274 nan 8.230 nan 0.000 0.432 117 R N 0.130 120.565 120.500 -0.108 0.000 2.075 117 R HA -0.173 4.169 4.340 0.004 0.000 0.232 117 R C 2.157 178.353 176.300 -0.174 0.000 1.126 117 R CA 1.188 57.204 56.100 -0.140 0.000 0.963 117 R CB -0.504 29.739 30.300 -0.095 0.000 0.858 117 R HN 0.348 nan 8.270 nan 0.000 0.435 118 K N 0.169 120.414 120.400 -0.258 0.000 2.097 118 K HA -0.093 4.229 4.320 0.004 0.000 0.206 118 K C 1.750 178.306 176.600 -0.073 0.000 1.049 118 K CA 1.678 57.835 56.287 -0.218 0.000 0.933 118 K CB 0.054 32.360 32.500 -0.324 0.000 0.717 118 K HN 0.033 nan 8.250 nan 0.000 0.442 119 T N 1.446 115.976 114.554 -0.040 0.000 2.737 119 T HA -0.091 4.261 4.350 0.004 0.000 0.265 119 T C 1.823 176.494 174.700 -0.049 0.000 1.038 119 T CA 1.504 63.624 62.100 0.033 0.000 1.144 119 T CB -0.151 68.791 68.868 0.123 0.000 0.866 119 T HN 0.176 nan 8.240 nan 0.000 0.434 120 I N 0.701 121.187 120.570 -0.140 0.000 2.208 120 I HA -0.202 3.970 4.170 0.004 0.000 0.245 120 I C 2.784 178.833 176.117 -0.114 0.000 1.097 120 I CA 1.305 62.451 61.300 -0.257 0.000 1.363 120 I CB -0.327 37.367 38.000 -0.510 0.000 1.051 120 I HN 0.119 nan 8.210 nan 0.000 0.413 121 R N 0.887 121.347 120.500 -0.067 0.000 2.105 121 R HA -0.233 4.110 4.340 0.004 0.000 0.239 121 R C 2.037 178.384 176.300 0.078 0.000 1.135 121 R CA 2.044 58.152 56.100 0.013 0.000 0.967 121 R CB -0.210 30.087 30.300 -0.004 0.000 0.861 121 R HN 0.278 nan 8.270 nan 0.000 0.442 122 N N -0.048 118.711 118.700 0.097 0.000 2.376 122 N HA 0.010 4.752 4.740 0.004 0.000 0.177 122 N C 1.491 177.123 175.510 0.203 0.000 1.024 122 N CA 0.678 53.852 53.050 0.206 0.000 0.893 122 N CB 0.089 38.755 38.487 0.298 0.000 0.980 122 N HN 0.224 nan 8.380 nan 0.000 0.439 123 I N 0.405 120.982 120.570 0.013 0.000 2.226 123 I HA -0.255 3.917 4.170 0.004 0.000 0.245 123 I C 1.371 177.522 176.117 0.056 0.000 1.100 123 I CA 1.074 62.325 61.300 -0.083 0.000 1.374 123 I CB -0.254 37.685 38.000 -0.101 0.000 1.057 123 I HN 0.127 nan 8.210 nan 0.000 0.413 124 D N 0.706 121.202 120.400 0.160 0.000 2.123 124 D HA -0.189 4.453 4.640 0.004 0.000 0.196 124 D C 2.021 178.356 176.300 0.059 0.000 0.992 124 D CA 1.197 55.273 54.000 0.126 0.000 0.833 124 D CB -0.307 40.630 40.800 0.228 0.000 0.954 124 D HN 0.196 nan 8.370 nan 0.000 0.455 125 L N 0.862 122.166 121.223 0.136 0.000 2.056 125 L HA -0.037 4.305 4.340 0.004 0.000 0.207 125 L C 2.132 179.132 176.870 0.217 0.000 1.078 125 L CA 1.698 56.643 54.840 0.176 0.000 0.749 125 L CB -0.766 41.431 42.059 0.229 0.000 0.901 125 L HN -0.032 nan 8.230 nan 0.000 0.433 126 A N -0.963 122.005 122.820 0.247 0.000 1.883 126 A HA -0.178 4.144 4.320 0.004 0.000 0.217 126 A C 2.263 179.897 177.584 0.084 0.000 1.186 126 A CA 2.175 54.354 52.037 0.235 0.000 0.624 126 A CB -1.199 17.957 19.000 0.261 0.000 0.822 126 A HN 0.313 nan 8.150 nan 0.000 0.444 127 V N -0.188 119.679 119.914 -0.078 0.000 2.332 127 V HA -0.290 3.832 4.120 0.004 0.000 0.248 127 V C 2.473 178.507 176.094 -0.101 0.000 1.055 127 V CA 2.372 64.544 62.300 -0.213 0.000 1.038 127 V CB -0.788 30.640 31.823 -0.659 0.000 0.651 127 V HN 0.729 nan 8.190 nan 0.000 0.450 128 E N -0.121 120.053 120.200 -0.044 0.000 2.118 128 E HA -0.201 4.151 4.350 0.004 0.000 0.195 128 E C 1.992 178.622 176.600 0.050 0.000 0.992 128 E CA 1.210 57.617 56.400 0.012 0.000 0.804 128 E CB -0.102 29.626 29.700 0.046 0.000 0.741 128 E HN 0.558 nan 8.360 nan 0.000 0.458 129 L N -1.139 120.147 121.223 0.104 0.000 2.599 129 L HA 0.155 4.497 4.340 0.004 0.000 0.230 129 L C 1.310 178.242 176.870 0.103 0.000 1.141 129 L CA 0.445 55.368 54.840 0.139 0.000 0.877 129 L CB 0.310 42.533 42.059 0.273 0.000 1.009 129 L HN 0.400 nan 8.230 nan 0.000 0.447 130 G N -0.076 108.760 108.800 0.061 0.000 2.134 130 G HA2 -0.208 3.754 3.960 0.004 0.000 0.209 130 G HA3 -0.208 3.754 3.960 0.004 0.000 0.209 130 G C 0.322 175.243 174.900 0.036 0.000 0.993 130 G CA -0.131 44.988 45.100 0.031 0.000 0.669 130 G HN 0.442 nan 8.290 nan 0.000 0.519 131 A N -0.184 122.668 122.820 0.053 0.000 2.425 131 A HA 0.667 4.990 4.320 0.004 0.000 0.249 131 A C 1.011 178.590 177.584 -0.009 0.000 1.084 131 A CA 0.928 52.988 52.037 0.037 0.000 0.781 131 A CB 0.326 19.352 19.000 0.044 0.000 1.019 131 A HN 0.475 nan 8.150 nan 0.000 0.490 132 E N 0.332 120.522 120.200 -0.017 0.000 2.364 132 E HA 0.065 4.417 4.350 0.004 0.000 0.196 132 E C -0.361 176.197 176.600 -0.071 0.000 0.990 132 E CA 0.630 57.000 56.400 -0.050 0.000 0.886 132 E CB 0.496 30.168 29.700 -0.047 0.000 0.866 132 E HN 0.655 nan 8.360 nan 0.000 0.493 133 T N -0.064 114.461 114.554 -0.048 0.000 2.886 133 T HA 0.312 4.664 4.350 0.004 0.000 0.292 133 T C -1.657 173.013 174.700 -0.050 0.000 1.012 133 T CA -0.574 61.501 62.100 -0.042 0.000 0.982 133 T CB 1.455 70.319 68.868 -0.007 0.000 1.018 133 T HN -0.006 nan 8.240 nan 0.000 0.451 134 Y N 2.738 122.965 120.300 -0.122 0.000 2.328 134 Y HA 0.596 5.148 4.550 0.004 0.000 0.333 134 Y C -0.557 175.417 175.900 0.122 0.000 0.958 134 Y CA -0.648 57.424 58.100 -0.047 0.000 1.167 134 Y CB 0.847 39.262 38.460 -0.075 0.000 1.151 134 Y HN 0.431 nan 8.280 nan 0.000 0.470 135 V N 5.110 124.882 119.914 -0.237 0.000 2.644 135 V HA 0.737 4.859 4.120 0.004 0.000 0.295 135 V C -0.231 175.956 176.094 0.156 0.000 1.053 135 V CA -0.465 61.837 62.300 0.003 0.000 0.987 135 V CB 1.422 33.156 31.823 -0.148 0.000 1.006 135 V HN 0.856 nan 8.190 nan 0.000 0.472 136 A N 4.245 127.273 122.820 0.347 0.000 2.332 136 A HA 0.600 4.922 4.320 0.004 0.000 0.300 136 A C -1.460 176.336 177.584 0.353 0.000 1.153 136 A CA -0.459 51.815 52.037 0.395 0.000 0.764 136 A CB 0.568 19.970 19.000 0.669 0.000 1.174 136 A HN 0.924 nan 8.150 nan 0.000 0.467 137 W N 3.520 124.867 121.300 0.078 0.000 2.296 137 W HA 0.562 5.225 4.660 0.004 0.000 0.316 137 W C 0.347 176.849 176.519 -0.028 0.000 1.022 137 W CA -1.057 56.305 57.345 0.029 0.000 1.324 137 W CB 1.233 30.685 29.460 -0.013 0.000 1.227 137 W HN 0.770 nan 8.180 nan 0.000 0.409 138 G N 3.756 112.276 108.800 -0.467 0.000 3.458 138 G HA2 0.289 4.251 3.960 0.004 0.000 0.256 138 G HA3 0.289 4.251 3.960 0.004 0.000 0.256 138 G C 0.940 175.277 174.900 -0.938 0.000 0.938 138 G CA 0.033 44.777 45.100 -0.592 0.000 1.890 138 G HN 0.852 nan 8.290 nan 0.000 0.639 139 G N 1.068 108.845 108.800 -1.705 0.000 2.470 139 G HA2 -0.142 3.820 3.960 0.004 0.000 0.220 139 G HA3 -0.142 3.820 3.960 0.004 0.000 0.220 139 G C 1.642 176.080 174.900 -0.770 0.000 1.121 139 G CA 0.092 44.037 45.100 -1.925 0.000 0.766 139 G HN 0.440 nan 8.290 nan 0.000 0.553 140 R N 0.445 120.640 120.500 -0.509 0.000 2.362 140 R HA 0.123 4.465 4.340 0.004 0.000 0.227 140 R C -0.309 175.874 176.300 -0.196 0.000 0.905 140 R CA -0.001 55.952 56.100 -0.244 0.000 1.067 140 R CB 0.451 30.685 30.300 -0.111 0.000 1.078 140 R HN 0.302 nan 8.270 nan 0.000 0.516 141 E N 1.437 121.485 120.200 -0.253 0.000 2.070 141 E HA 0.419 4.772 4.350 0.004 0.000 0.282 141 E C 0.614 177.132 176.600 -0.137 0.000 1.104 141 E CA -0.073 56.227 56.400 -0.168 0.000 0.876 141 E CB 1.152 30.749 29.700 -0.172 0.000 1.055 141 E HN 0.340 nan 8.360 nan 0.000 0.401 142 G N 0.981 109.727 108.800 -0.091 0.000 2.404 142 G HA2 0.532 4.494 3.960 0.004 0.000 0.253 142 G HA3 0.532 4.494 3.960 0.004 0.000 0.253 142 G C -1.588 173.282 174.900 -0.050 0.000 1.253 142 G CA -0.049 45.005 45.100 -0.075 0.000 0.917 142 G HN 0.680 nan 8.290 nan 0.000 0.480 143 A N -1.667 121.127 122.820 -0.043 0.000 2.597 143 A HA 0.770 5.093 4.320 0.004 0.000 0.292 143 A C -0.311 177.259 177.584 -0.024 0.000 1.057 143 A CA 0.299 52.320 52.037 -0.028 0.000 0.674 143 A CB 1.281 20.268 19.000 -0.021 0.000 1.278 143 A HN 0.609 nan 8.150 nan 0.000 0.416 144 E N 0.073 120.263 120.200 -0.017 0.000 2.431 144 E HA 0.212 4.565 4.350 0.004 0.000 0.200 144 E C 0.361 176.956 176.600 -0.008 0.000 0.995 144 E CA 1.135 57.528 56.400 -0.012 0.000 0.915 144 E CB 0.677 30.371 29.700 -0.009 0.000 0.930 144 E HN 0.765 nan 8.360 nan 0.000 0.496 145 S N -2.134 113.561 115.700 -0.008 0.000 2.564 145 S HA 0.597 5.069 4.470 0.004 0.000 0.274 145 S C 1.044 175.641 174.600 -0.005 0.000 1.124 145 S CA -0.557 57.640 58.200 -0.005 0.000 0.869 145 S CB 1.438 64.636 63.200 -0.004 0.000 1.105 145 S HN 0.020 nan 8.310 nan 0.000 0.472 146 G N 0.455 109.253 108.800 -0.002 0.000 2.421 146 G HA2 0.184 4.146 3.960 0.004 0.000 0.217 146 G HA3 0.184 4.146 3.960 0.004 0.000 0.217 146 G C 1.066 175.966 174.900 -0.000 0.000 1.143 146 G CA 0.503 45.602 45.100 -0.001 0.000 0.784 146 G HN 1.089 nan 8.290 nan 0.000 0.541 147 G N 0.307 109.108 108.800 0.000 0.000 2.880 147 G HA2 0.291 4.254 3.960 0.004 0.000 0.209 147 G HA3 0.291 4.254 3.960 0.004 0.000 0.209 147 G C 1.695 176.595 174.900 0.001 0.000 1.157 147 G CA 1.042 46.143 45.100 0.001 0.000 0.779 147 G HN 0.524 nan 8.290 nan 0.000 0.539 148 A N -0.571 122.249 122.820 -0.001 0.000 2.066 148 A HA 0.303 4.625 4.320 0.004 0.000 0.218 148 A C 1.161 178.745 177.584 -0.000 0.000 1.157 148 A CA 1.053 53.089 52.037 -0.002 0.000 0.670 148 A CB 0.040 19.038 19.000 -0.004 0.000 0.804 148 A HN 0.193 nan 8.150 nan 0.000 0.453 149 K N 0.609 121.009 120.400 -0.001 0.000 2.601 149 K HA 0.227 4.550 4.320 0.004 0.000 0.249 149 K C -1.935 174.667 176.600 0.003 0.000 0.966 149 K CA -0.487 55.800 56.287 0.000 0.000 0.827 149 K CB 1.132 33.628 32.500 -0.007 0.000 1.178 149 K HN 0.102 nan 8.250 nan 0.000 0.437 150 D N 4.525 124.929 120.400 0.008 0.000 2.339 150 D HA 0.066 4.708 4.640 0.004 0.000 0.241 150 D C 0.593 176.901 176.300 0.014 0.000 1.183 150 D CA -0.044 53.963 54.000 0.011 0.000 0.859 150 D CB 1.292 42.099 40.800 0.013 0.000 1.067 150 D HN 0.326 nan 8.370 nan 0.000 0.484 151 V N 5.533 125.455 119.914 0.013 0.000 2.626 151 V HA -0.191 3.932 4.120 0.004 0.000 0.252 151 V C 2.483 178.594 176.094 0.029 0.000 1.067 151 V CA 1.354 63.663 62.300 0.015 0.000 1.081 151 V CB -0.358 31.472 31.823 0.012 0.000 0.686 151 V HN 0.538 nan 8.190 nan 0.000 0.468 152 R N 0.040 120.559 120.500 0.032 0.000 2.075 152 R HA -0.137 4.206 4.340 0.004 0.000 0.232 152 R C 2.046 178.372 176.300 0.043 0.000 1.126 152 R CA 1.658 57.782 56.100 0.041 0.000 0.963 152 R CB -0.443 29.877 30.300 0.034 0.000 0.858 152 R HN 0.477 nan 8.270 nan 0.000 0.435 153 D N 0.785 121.205 120.400 0.033 0.000 2.144 153 D HA -0.107 4.535 4.640 0.004 0.000 0.199 153 D C 1.854 178.178 176.300 0.040 0.000 0.984 153 D CA 1.481 55.501 54.000 0.033 0.000 0.834 153 D CB -0.192 40.623 40.800 0.025 0.000 0.955 153 D HN 0.252 nan 8.370 nan 0.000 0.465 154 A N 0.739 123.580 122.820 0.035 0.000 1.898 154 A HA -0.100 4.222 4.320 0.004 0.000 0.216 154 A C 2.394 180.011 177.584 0.056 0.000 1.181 154 A CA 0.798 52.856 52.037 0.035 0.000 0.620 154 A CB -0.725 18.284 19.000 0.015 0.000 0.819 154 A HN 0.196 nan 8.150 nan 0.000 0.442 155 L N -0.538 120.727 121.223 0.069 0.000 2.141 155 L HA -0.175 4.167 4.340 0.004 0.000 0.209 155 L C 1.994 178.974 176.870 0.183 0.000 1.094 155 L CA 1.184 56.105 54.840 0.136 0.000 0.763 155 L CB -0.628 41.521 42.059 0.149 0.000 0.908 155 L HN 0.299 nan 8.230 nan 0.000 0.437 156 D N -0.052 120.415 120.400 0.111 0.000 2.123 156 D HA -0.152 4.491 4.640 0.004 0.000 0.196 156 D C 2.359 178.708 176.300 0.082 0.000 0.992 156 D CA 0.978 55.029 54.000 0.085 0.000 0.833 156 D CB -0.092 40.737 40.800 0.049 0.000 0.954 156 D HN 0.136 nan 8.370 nan 0.000 0.455 157 R N -0.044 120.499 120.500 0.072 0.000 2.115 157 R HA -0.030 4.312 4.340 0.004 0.000 0.230 157 R C 2.209 178.548 176.300 0.064 0.000 1.111 157 R CA 0.432 56.563 56.100 0.051 0.000 0.976 157 R CB -0.680 29.649 30.300 0.048 0.000 0.870 157 R HN 0.284 nan 8.270 nan 0.000 0.445 158 M N 1.201 120.886 119.600 0.142 0.000 2.132 158 M HA -0.128 4.354 4.480 0.004 0.000 0.263 158 M C 2.216 178.764 176.300 0.413 0.000 1.065 158 M CA 1.706 57.150 55.300 0.241 0.000 1.122 158 M CB -0.102 32.601 32.600 0.171 0.000 1.365 158 M HN -0.050 nan 8.290 nan 0.000 0.411 159 K N -0.182 120.468 120.400 0.417 0.000 2.057 159 K HA -0.248 4.074 4.320 0.004 0.000 0.207 159 K C 2.016 178.656 176.600 0.066 0.000 1.049 159 K CA 1.932 58.358 56.287 0.231 0.000 0.931 159 K CB -0.372 32.163 32.500 0.058 0.000 0.714 159 K HN 0.564 nan 8.250 nan 0.000 0.440 160 E N 0.032 120.246 120.200 0.023 0.000 2.058 160 E HA -0.229 4.123 4.350 0.004 0.000 0.194 160 E C 1.815 178.332 176.600 -0.138 0.000 0.997 160 E CA 1.190 57.561 56.400 -0.048 0.000 0.801 160 E CB -0.184 29.493 29.700 -0.039 0.000 0.746 160 E HN 0.461 nan 8.360 nan 0.000 0.450 161 A N 0.450 123.115 122.820 -0.259 0.000 1.865 161 A HA -0.173 4.149 4.320 0.004 0.000 0.217 161 A C 1.938 179.156 177.584 -0.610 0.000 1.191 161 A CA 1.497 53.153 52.037 -0.635 0.000 0.623 161 A CB -0.994 17.274 19.000 -1.220 0.000 0.826 161 A HN 0.356 nan 8.150 nan 0.000 0.444 162 F N 0.592 120.362 119.950 -0.300 0.000 2.186 162 F HA -0.126 4.403 4.527 0.004 0.000 0.299 162 F C 2.101 177.814 175.800 -0.143 0.000 1.090 162 F CA 1.524 59.388 58.000 -0.226 0.000 1.307 162 F CB -0.353 38.532 39.000 -0.190 0.000 1.019 162 F HN 0.214 nan 8.300 nan 0.000 0.489 163 D N 0.158 120.569 120.400 0.018 0.000 2.117 163 D HA -0.139 4.503 4.640 0.004 0.000 0.197 163 D C 2.490 178.807 176.300 0.029 0.000 0.987 163 D CA 1.103 55.121 54.000 0.030 0.000 0.829 163 D CB -0.533 40.257 40.800 -0.016 0.000 0.961 163 D HN 0.222 nan 8.370 nan 0.000 0.460 164 L N 0.328 121.521 121.223 -0.049 0.000 2.083 164 L HA -0.134 4.208 4.340 0.004 0.000 0.209 164 L C 2.537 179.407 176.870 0.000 0.000 1.083 164 L CA 0.593 55.407 54.840 -0.042 0.000 0.752 164 L CB -0.280 41.712 42.059 -0.113 0.000 0.899 164 L HN 0.049 nan 8.230 nan 0.000 0.433 165 L N -0.728 120.455 121.223 -0.067 0.000 2.083 165 L HA -0.141 4.201 4.340 0.004 0.000 0.209 165 L C 2.592 179.589 176.870 0.212 0.000 1.083 165 L CA 1.325 56.166 54.840 0.001 0.000 0.752 165 L CB -1.057 40.827 42.059 -0.291 0.000 0.899 165 L HN 0.335 nan 8.230 nan 0.000 0.433 166 G N -0.714 108.213 108.800 0.212 0.000 2.421 166 G HA2 -0.244 3.718 3.960 0.004 0.000 0.217 166 G HA3 -0.244 3.718 3.960 0.004 0.000 0.217 166 G C 1.453 176.473 174.900 0.200 0.000 1.143 166 G CA 0.501 45.785 45.100 0.306 0.000 0.784 166 G HN 0.411 nan 8.290 nan 0.000 0.541 167 E N -0.660 119.630 120.200 0.150 0.000 2.077 167 E HA -0.215 4.137 4.350 0.004 0.000 0.193 167 E C 1.995 178.650 176.600 0.092 0.000 0.989 167 E CA 0.883 57.341 56.400 0.097 0.000 0.800 167 E CB -0.290 29.454 29.700 0.073 0.000 0.746 167 E HN 0.493 nan 8.360 nan 0.000 0.452 168 Y N 0.752 121.063 120.300 0.019 0.000 2.114 168 Y HA -0.235 4.317 4.550 0.004 0.000 0.284 168 Y C 2.153 178.022 175.900 -0.052 0.000 1.143 168 Y CA 1.643 59.735 58.100 -0.014 0.000 1.135 168 Y CB -0.597 37.870 38.460 0.012 0.000 0.980 168 Y HN -0.104 nan 8.280 nan 0.000 0.499 169 V N 0.294 120.211 119.914 0.005 0.000 2.332 169 V HA -0.370 3.753 4.120 0.004 0.000 0.248 169 V C 2.485 178.466 176.094 -0.188 0.000 1.055 169 V CA 2.741 64.995 62.300 -0.076 0.000 1.038 169 V CB -1.252 30.683 31.823 0.186 0.000 0.651 169 V HN 0.750 nan 8.190 nan 0.000 0.450 170 T N -1.765 112.737 114.554 -0.087 0.000 2.857 170 T HA -0.145 4.208 4.350 0.004 0.000 0.266 170 T C 2.007 176.613 174.700 -0.156 0.000 1.048 170 T CA 1.447 63.496 62.100 -0.085 0.000 1.139 170 T CB -0.527 68.332 68.868 -0.017 0.000 0.874 170 T HN 0.609 nan 8.240 nan 0.000 0.455 171 S N 1.539 117.125 115.700 -0.191 0.000 2.402 171 S HA -0.113 4.359 4.470 0.004 0.000 0.229 171 S C 2.098 176.508 174.600 -0.317 0.000 1.021 171 S CA 0.450 58.530 58.200 -0.200 0.000 0.974 171 S CB -0.531 62.581 63.200 -0.146 0.000 0.800 171 S HN 0.362 nan 8.310 nan 0.000 0.484 172 Q N 0.784 120.244 119.800 -0.568 0.000 2.432 172 Q HA 0.203 4.545 4.340 0.004 0.000 0.205 172 Q C 1.542 177.213 176.000 -0.548 0.000 0.945 172 Q CA 0.750 56.094 55.803 -0.766 0.000 0.924 172 Q CB -0.460 27.296 28.738 -1.637 0.000 1.016 172 Q HN 0.848 nan 8.270 nan 0.000 0.503 173 G N 0.823 109.413 108.800 -0.351 0.000 2.160 173 G HA2 -0.266 3.697 3.960 0.004 0.000 0.251 173 G HA3 -0.266 3.697 3.960 0.004 0.000 0.251 173 G C -0.452 174.436 174.900 -0.020 0.000 1.008 173 G CA -0.027 44.982 45.100 -0.152 0.000 0.724 173 G HN 0.183 nan 8.290 nan 0.000 0.514 174 Y N 0.610 120.844 120.300 -0.110 0.000 2.346 174 Y HA 0.339 4.891 4.550 0.004 0.000 0.330 174 Y C 0.929 176.773 175.900 -0.093 0.000 1.178 174 Y CA -1.716 56.326 58.100 -0.096 0.000 1.331 174 Y CB 0.762 39.157 38.460 -0.110 0.000 1.253 174 Y HN 0.127 nan 8.280 nan 0.000 0.529 175 D N 4.293 124.739 120.400 0.077 0.000 2.563 175 D HA 0.244 4.886 4.640 0.004 0.000 0.222 175 D C -0.764 175.499 176.300 -0.062 0.000 1.145 175 D CA 0.299 54.292 54.000 -0.012 0.000 1.001 175 D CB -0.098 40.687 40.800 -0.024 0.000 1.049 175 D HN 0.441 nan 8.370 nan 0.000 0.515 176 I N 0.915 121.429 120.570 -0.093 0.000 2.827 176 I HA 0.340 4.512 4.170 0.004 0.000 0.298 176 I C -1.169 174.782 176.117 -0.277 0.000 1.235 176 I CA -0.713 60.482 61.300 -0.175 0.000 1.021 176 I CB 1.989 39.877 38.000 -0.187 0.000 1.259 176 I HN -0.080 nan 8.210 nan 0.000 0.427 177 R N 4.745 125.074 120.500 -0.285 0.000 2.832 177 R HA 0.611 4.953 4.340 0.004 0.000 0.271 177 R C -1.649 174.507 176.300 -0.240 0.000 0.996 177 R CA -0.657 55.292 56.100 -0.251 0.000 0.977 177 R CB 1.795 31.988 30.300 -0.179 0.000 1.168 177 R HN 0.309 nan 8.270 nan 0.000 0.482 178 F N 0.385 120.438 119.950 0.171 0.000 2.425 178 F HA 0.610 5.139 4.527 0.004 0.000 0.331 178 F C 0.239 176.241 175.800 0.337 0.000 1.085 178 F CA -0.582 57.581 58.000 0.271 0.000 1.028 178 F CB 1.961 41.114 39.000 0.256 0.000 1.177 178 F HN 0.475 nan 8.300 nan 0.000 0.487 179 A N 3.798 126.911 122.820 0.489 0.000 2.353 179 A HA 0.735 5.057 4.320 0.004 0.000 0.299 179 A C -0.929 176.819 177.584 0.275 0.000 1.089 179 A CA -0.540 51.682 52.037 0.308 0.000 0.736 179 A CB 0.532 19.698 19.000 0.276 0.000 1.195 179 A HN 0.703 nan 8.150 nan 0.000 0.447 180 I N 1.645 122.328 120.570 0.188 0.000 2.365 180 I HA 0.259 4.431 4.170 0.004 0.000 0.291 180 I C 0.492 176.721 176.117 0.187 0.000 1.004 180 I CA -0.101 61.306 61.300 0.179 0.000 1.311 180 I CB 1.557 39.582 38.000 0.042 0.000 1.401 180 I HN 0.789 nan 8.210 nan 0.000 0.491 181 E N 8.670 129.023 120.200 0.254 0.000 2.081 181 E HA 0.390 4.743 4.350 0.004 0.000 0.276 181 E C -2.477 174.329 176.600 0.343 0.000 0.950 181 E CA -1.947 54.624 56.400 0.285 0.000 0.776 181 E CB 1.192 31.079 29.700 0.311 0.000 1.094 181 E HN 0.238 nan 8.360 nan 0.000 0.402 182 P HA 0.279 nan 4.420 nan 0.000 0.279 182 P C -1.407 176.075 177.300 0.305 0.000 1.252 182 P CA -0.540 62.705 63.100 0.241 0.000 0.811 182 P CB 0.919 32.727 31.700 0.181 0.000 1.035 183 K N 1.843 122.357 120.400 0.190 0.000 2.561 183 K HA 0.301 4.623 4.320 0.004 0.000 0.254 183 K C -2.423 174.172 176.600 -0.009 0.000 0.942 183 K CA -1.674 54.636 56.287 0.039 0.000 0.818 183 K CB 2.167 34.641 32.500 -0.044 0.000 1.306 183 K HN 0.083 nan 8.250 nan 0.000 0.435 184 P HA -0.073 nan 4.420 nan 0.000 0.221 184 P C -0.660 176.609 177.300 -0.052 0.000 1.155 184 P CA 0.818 63.889 63.100 -0.048 0.000 0.812 184 P CB 0.051 31.735 31.700 -0.028 0.000 0.801 185 N N -1.243 117.429 118.700 -0.047 0.000 3.046 185 N HA 0.118 4.861 4.740 0.004 0.000 0.243 185 N C -1.364 174.137 175.510 -0.016 0.000 1.452 185 N CA -0.503 52.529 53.050 -0.031 0.000 0.882 185 N CB 1.667 40.143 38.487 -0.017 0.000 1.425 185 N HN -0.121 nan 8.380 nan 0.000 0.517 186 E N -0.069 120.134 120.200 0.004 0.000 7.393 186 E HA -0.079 4.273 4.350 0.004 0.000 0.240 186 E C -2.294 174.353 176.600 0.078 0.000 0.908 186 E CA -0.167 56.254 56.400 0.035 0.000 1.573 186 E CB 0.125 29.853 29.700 0.046 0.000 0.911 186 E HN 0.604 nan 8.360 nan 0.000 0.268 187 P HA 0.045 nan 4.420 nan 0.000 0.245 187 P C 0.131 177.427 177.300 -0.008 0.000 1.203 187 P CA 0.269 63.384 63.100 0.026 0.000 0.792 187 P CB 0.295 32.014 31.700 0.033 0.000 0.997 188 R N -0.098 120.380 120.500 -0.037 0.000 2.528 188 R HA 0.360 4.702 4.340 0.004 0.000 0.271 188 R C 1.906 178.190 176.300 -0.027 0.000 1.056 188 R CA 0.032 56.107 56.100 -0.041 0.000 1.117 188 R CB -0.793 29.466 30.300 -0.069 0.000 1.085 188 R HN -0.023 nan 8.270 nan 0.000 0.530 189 G N 0.459 109.246 108.800 -0.022 0.000 2.422 189 G HA2 -0.153 3.809 3.960 0.004 0.000 0.218 189 G HA3 -0.153 3.809 3.960 0.004 0.000 0.218 189 G C -0.023 174.864 174.900 -0.021 0.000 1.146 189 G CA 0.829 45.920 45.100 -0.014 0.000 0.769 189 G HN 0.490 nan 8.290 nan 0.000 0.547 190 D N -0.788 119.591 120.400 -0.034 0.000 2.934 190 D HA 0.444 5.087 4.640 0.004 0.000 0.230 190 D C -0.838 175.422 176.300 -0.067 0.000 1.204 190 D CA -0.395 53.576 54.000 -0.048 0.000 0.873 190 D CB 2.459 43.231 40.800 -0.045 0.000 1.645 190 D HN -0.005 nan 8.370 nan 0.000 0.502 191 I N 1.870 122.391 120.570 -0.083 0.000 2.460 191 I HA 0.274 4.446 4.170 0.004 0.000 0.298 191 I C 0.461 176.507 176.117 -0.119 0.000 0.989 191 I CA -0.811 60.424 61.300 -0.108 0.000 1.173 191 I CB 1.672 39.606 38.000 -0.109 0.000 1.338 191 I HN 0.123 nan 8.210 nan 0.000 0.456 192 L N 6.278 127.426 121.223 -0.125 0.000 2.461 192 L HA 0.170 4.513 4.340 0.004 0.000 0.272 192 L C 0.322 177.104 176.870 -0.146 0.000 1.197 192 L CA -0.495 54.266 54.840 -0.130 0.000 0.836 192 L CB 0.172 42.156 42.059 -0.125 0.000 1.105 192 L HN 0.558 nan 8.230 nan 0.000 0.477 193 L N 2.183 123.317 121.223 -0.149 0.000 3.664 193 L HA -0.171 4.171 4.340 0.004 0.000 0.560 193 L C -1.633 175.180 176.870 -0.095 0.000 1.285 193 L CA -0.497 54.283 54.840 -0.100 0.000 0.864 193 L CB -1.167 40.811 42.059 -0.135 0.000 1.512 193 L HN 0.605 nan 8.230 nan 0.000 0.853 194 P HA -0.055 nan 4.420 nan 0.000 0.229 194 P C 0.768 178.041 177.300 -0.045 0.000 1.160 194 P CA 1.591 64.587 63.100 -0.173 0.000 0.777 194 P CB 0.257 31.780 31.700 -0.294 0.000 0.814 195 T N -5.397 109.182 114.554 0.042 0.000 2.865 195 T HA 0.342 4.695 4.350 0.004 0.000 0.294 195 T C 1.014 175.841 174.700 0.213 0.000 1.119 195 T CA -0.674 61.536 62.100 0.184 0.000 1.007 195 T CB 1.357 70.379 68.868 0.256 0.000 1.225 195 T HN -0.299 nan 8.240 nan 0.000 0.515 196 V N 1.550 121.569 119.914 0.175 0.000 2.324 196 V HA -0.075 4.047 4.120 0.004 0.000 0.250 196 V C 2.828 178.990 176.094 0.113 0.000 1.060 196 V CA 2.803 65.179 62.300 0.127 0.000 1.042 196 V CB -1.355 30.516 31.823 0.080 0.000 0.650 196 V HN 1.093 nan 8.190 nan 0.000 0.450 197 G N -1.318 107.552 108.800 0.115 0.000 2.421 197 G HA2 -0.264 3.698 3.960 0.004 0.000 0.216 197 G HA3 -0.264 3.698 3.960 0.004 0.000 0.216 197 G C 1.279 176.185 174.900 0.010 0.000 1.171 197 G CA 1.082 46.199 45.100 0.028 0.000 0.775 197 G HN 0.629 nan 8.290 nan 0.000 0.543 198 H N 0.750 119.848 119.070 0.048 0.000 2.387 198 H HA 0.187 4.745 4.556 0.004 0.000 0.299 198 H C 2.801 178.169 175.328 0.067 0.000 1.090 198 H CA 1.273 57.351 56.048 0.049 0.000 1.332 198 H CB -0.168 29.610 29.762 0.027 0.000 1.386 198 H HN 0.407 nan 8.280 nan 0.000 0.516 199 A N 0.685 123.614 122.820 0.183 0.000 1.898 199 A HA -0.088 4.234 4.320 0.004 0.000 0.216 199 A C 2.298 179.961 177.584 0.130 0.000 1.181 199 A CA 1.158 53.276 52.037 0.134 0.000 0.620 199 A CB -0.762 18.295 19.000 0.095 0.000 0.819 199 A HN 0.322 nan 8.150 nan 0.000 0.442 200 L N -0.681 120.591 121.223 0.083 0.000 2.079 200 L HA -0.221 4.121 4.340 0.004 0.000 0.210 200 L C 3.074 179.972 176.870 0.047 0.000 1.081 200 L CA 1.131 55.999 54.840 0.046 0.000 0.752 200 L CB -0.518 41.564 42.059 0.038 0.000 0.896 200 L HN 0.444 nan 8.230 nan 0.000 0.433 201 A N -0.282 122.576 122.820 0.063 0.000 1.898 201 A HA -0.250 4.072 4.320 0.004 0.000 0.216 201 A C 2.172 179.797 177.584 0.068 0.000 1.181 201 A CA 1.363 53.428 52.037 0.046 0.000 0.620 201 A CB -0.806 18.211 19.000 0.028 0.000 0.819 201 A HN 0.406 nan 8.150 nan 0.000 0.442 202 F N 0.757 120.684 119.950 -0.038 0.000 2.126 202 F HA -0.172 4.357 4.527 0.004 0.000 0.299 202 F C 1.863 177.592 175.800 -0.118 0.000 1.096 202 F CA 1.677 59.641 58.000 -0.062 0.000 1.255 202 F CB -0.273 38.696 39.000 -0.052 0.000 0.997 202 F HN 0.180 nan 8.300 nan 0.000 0.479 203 I N 0.465 120.936 120.570 -0.165 0.000 2.264 203 I HA -0.278 3.894 4.170 0.004 0.000 0.248 203 I C 2.042 177.994 176.117 -0.276 0.000 1.111 203 I CA 1.319 62.441 61.300 -0.295 0.000 1.382 203 I CB -0.493 37.445 38.000 -0.103 0.000 1.060 203 I HN 0.141 nan 8.210 nan 0.000 0.418 204 E N 0.545 120.642 120.200 -0.172 0.000 2.409 204 E HA -0.107 4.245 4.350 0.004 0.000 0.198 204 E C 1.673 178.174 176.600 -0.165 0.000 1.024 204 E CA 0.586 56.913 56.400 -0.122 0.000 0.861 204 E CB -0.064 29.596 29.700 -0.066 0.000 0.788 204 E HN 0.434 nan 8.360 nan 0.000 0.521 205 R N 0.092 120.429 120.500 -0.271 0.000 2.362 205 R HA 0.249 4.592 4.340 0.004 0.000 0.227 205 R C 0.849 176.956 176.300 -0.322 0.000 0.905 205 R CA -0.123 55.822 56.100 -0.258 0.000 1.067 205 R CB 0.228 30.385 30.300 -0.239 0.000 1.078 205 R HN 0.134 nan 8.270 nan 0.000 0.516 206 L N 0.872 121.853 121.223 -0.403 0.000 2.456 206 L HA 0.095 4.438 4.340 0.004 0.000 0.257 206 L C 1.707 178.472 176.870 -0.174 0.000 1.162 206 L CA -0.381 54.230 54.840 -0.382 0.000 0.808 206 L CB 0.648 42.341 42.059 -0.611 0.000 1.136 206 L HN -0.103 nan 8.230 nan 0.000 0.466 207 E N 0.980 121.121 120.200 -0.099 0.000 2.107 207 E HA -0.065 4.287 4.350 0.004 0.000 0.191 207 E C 0.343 176.966 176.600 0.038 0.000 0.982 207 E CA 1.250 57.638 56.400 -0.020 0.000 0.809 207 E CB 0.123 29.826 29.700 0.005 0.000 0.756 207 E HN 0.411 nan 8.360 nan 0.000 0.459 208 R N 0.469 121.045 120.500 0.126 0.000 2.651 208 R HA 0.194 4.536 4.340 0.004 0.000 0.282 208 R C -2.013 174.472 176.300 0.309 0.000 1.565 208 R CA -1.317 54.897 56.100 0.190 0.000 1.661 208 R CB 1.119 31.544 30.300 0.208 0.000 1.189 208 R HN -0.070 nan 8.270 nan 0.000 0.621 209 P HA -0.233 nan 4.420 nan 0.000 0.221 209 P C 1.033 178.502 177.300 0.281 0.000 1.145 209 P CA 1.140 64.360 63.100 0.201 0.000 0.795 209 P CB 0.295 32.027 31.700 0.053 0.000 0.775 210 E N 0.273 120.597 120.200 0.206 0.000 2.409 210 E HA -0.110 4.243 4.350 0.004 0.000 0.198 210 E C 1.571 178.310 176.600 0.232 0.000 1.024 210 E CA 0.771 57.286 56.400 0.192 0.000 0.861 210 E CB -1.026 28.744 29.700 0.116 0.000 0.788 210 E HN 0.323 nan 8.360 nan 0.000 0.521 211 L N -0.118 121.214 121.223 0.182 0.000 2.554 211 L HA 0.108 4.451 4.340 0.004 0.000 0.226 211 L C 0.099 176.937 176.870 -0.055 0.000 1.137 211 L CA 0.264 55.091 54.840 -0.021 0.000 0.863 211 L CB -0.127 41.772 42.059 -0.267 0.000 0.985 211 L HN -0.002 nan 8.230 nan 0.000 0.451 212 Y N -0.775 119.732 120.300 0.346 0.000 2.425 212 Y HA 0.666 5.219 4.550 0.004 0.000 0.344 212 Y C 0.593 176.354 175.900 -0.231 0.000 0.969 212 Y CA -0.817 57.403 58.100 0.200 0.000 1.052 212 Y CB 1.761 40.244 38.460 0.039 0.000 1.215 212 Y HN -0.154 nan 8.280 nan 0.000 0.451 213 G N 0.619 109.113 108.800 -0.510 0.000 3.086 213 G HA2 0.676 4.638 3.960 0.004 0.000 0.282 213 G HA3 0.676 4.638 3.960 0.004 0.000 0.282 213 G C -1.294 173.387 174.900 -0.365 0.000 1.343 213 G CA -0.842 43.590 45.100 -1.115 0.000 0.895 213 G HN 0.683 nan 8.290 nan 0.000 0.557 214 V N -1.930 117.826 119.914 -0.263 0.000 2.769 214 V HA 0.769 4.892 4.120 0.004 0.000 0.312 214 V C -0.691 175.447 176.094 0.074 0.000 1.058 214 V CA -1.221 61.062 62.300 -0.028 0.000 0.952 214 V CB 1.925 33.746 31.823 -0.003 0.000 1.019 214 V HN 0.609 nan 8.190 nan 0.000 0.445 215 N N 3.337 122.122 118.700 0.141 0.000 2.851 215 N HA 0.556 5.299 4.740 0.004 0.000 0.248 215 N C -2.939 172.683 175.510 0.186 0.000 1.221 215 N CA -1.815 51.354 53.050 0.200 0.000 0.847 215 N CB 1.341 39.955 38.487 0.212 0.000 1.150 215 N HN 0.540 nan 8.380 nan 0.000 0.507 216 P HA 0.177 nan 4.420 nan 0.000 0.277 216 P C -0.937 176.521 177.300 0.264 0.000 1.240 216 P CA -0.141 63.110 63.100 0.252 0.000 0.798 216 P CB 0.895 32.738 31.700 0.238 0.000 0.979 217 E N 1.248 121.539 120.200 0.151 0.000 2.210 217 E HA 0.200 4.552 4.350 0.004 0.000 0.266 217 E C 0.612 176.915 176.600 -0.493 0.000 0.883 217 E CA -0.735 55.546 56.400 -0.198 0.000 0.761 217 E CB 1.378 30.708 29.700 -0.616 0.000 1.156 217 E HN 0.005 nan 8.360 nan 0.000 0.412 218 V N 4.158 123.508 119.914 -0.941 0.000 2.250 218 V HA -0.296 3.827 4.120 0.004 0.000 0.250 218 V C 2.027 177.716 176.094 -0.675 0.000 1.060 218 V CA 2.588 63.976 62.300 -1.520 0.000 1.030 218 V CB -0.740 30.623 31.823 -0.766 0.000 0.643 218 V HN 0.929 nan 8.190 nan 0.000 0.445 219 G N -1.875 106.699 108.800 -0.377 0.000 2.432 219 G HA2 -0.228 3.734 3.960 0.004 0.000 0.219 219 G HA3 -0.228 3.734 3.960 0.004 0.000 0.219 219 G C 1.298 176.208 174.900 0.018 0.000 1.135 219 G CA 0.939 45.946 45.100 -0.155 0.000 0.767 219 G HN 0.681 nan 8.290 nan 0.000 0.550 220 H N -0.025 118.982 119.070 -0.105 0.000 2.357 220 H HA 0.002 4.561 4.556 0.004 0.000 0.301 220 H C 2.449 177.795 175.328 0.028 0.000 1.082 220 H CA 0.859 56.892 56.048 -0.024 0.000 1.342 220 H CB 0.353 30.121 29.762 0.009 0.000 1.389 220 H HN 0.242 nan 8.280 nan 0.000 0.511 221 E N 1.034 121.356 120.200 0.203 0.000 2.152 221 E HA -0.128 4.224 4.350 0.004 0.000 0.192 221 E C 2.028 178.707 176.600 0.132 0.000 0.983 221 E CA 0.673 57.203 56.400 0.217 0.000 0.818 221 E CB -0.082 29.845 29.700 0.378 0.000 0.758 221 E HN 0.636 nan 8.360 nan 0.000 0.467 222 Q N -0.142 119.702 119.800 0.074 0.000 2.291 222 Q HA 0.040 4.382 4.340 0.004 0.000 0.205 222 Q C 1.993 178.005 176.000 0.019 0.000 0.970 222 Q CA 0.678 56.499 55.803 0.031 0.000 0.876 222 Q CB -0.125 28.601 28.738 -0.021 0.000 0.935 222 Q HN 0.278 nan 8.270 nan 0.000 0.455 223 M N -0.489 119.128 119.600 0.028 0.000 2.549 223 M HA -0.042 4.441 4.480 0.004 0.000 0.260 223 M C 1.495 177.806 176.300 0.019 0.000 1.076 223 M CA 0.737 56.044 55.300 0.012 0.000 1.090 223 M CB 0.237 32.841 32.600 0.007 0.000 1.418 223 M HN 0.115 nan 8.290 nan 0.000 0.486 224 A N -0.512 122.330 122.820 0.038 0.000 2.430 224 A HA 0.515 4.837 4.320 0.004 0.000 0.243 224 A C 1.481 179.088 177.584 0.038 0.000 1.254 224 A CA 0.410 52.470 52.037 0.038 0.000 0.914 224 A CB -0.362 18.669 19.000 0.051 0.000 0.998 224 A HN 0.561 nan 8.150 nan 0.000 0.515 225 G N -0.567 108.252 108.800 0.031 0.000 2.153 225 G HA2 -0.227 3.735 3.960 0.004 0.000 0.252 225 G HA3 -0.227 3.735 3.960 0.004 0.000 0.252 225 G C 0.115 175.031 174.900 0.027 0.000 0.994 225 G CA 0.582 45.695 45.100 0.022 0.000 0.698 225 G HN 0.463 nan 8.290 nan 0.000 0.521 226 L N -0.176 121.077 121.223 0.050 0.000 2.416 226 L HA 0.430 4.772 4.340 0.004 0.000 0.262 226 L C 0.764 177.662 176.870 0.048 0.000 1.093 226 L CA -1.110 53.762 54.840 0.054 0.000 0.801 226 L CB 0.754 42.866 42.059 0.089 0.000 1.191 226 L HN 0.144 nan 8.230 nan 0.000 0.459 227 N N 0.742 119.438 118.700 -0.006 0.000 2.415 227 N HA -0.003 4.739 4.740 0.004 0.000 0.246 227 N C 0.407 175.942 175.510 0.041 0.000 1.078 227 N CA 0.049 53.049 53.050 -0.083 0.000 0.942 227 N CB 0.638 38.867 38.487 -0.429 0.000 1.140 227 N HN 0.508 nan 8.380 nan 0.000 0.501 228 F N 6.898 126.834 119.950 -0.023 0.000 2.084 228 F HA 0.109 4.638 4.527 0.003 0.000 0.296 228 F C -0.904 174.924 175.800 0.046 0.000 1.111 228 F CA 0.898 58.913 58.000 0.026 0.000 1.224 228 F CB -0.872 38.151 39.000 0.040 0.000 0.991 228 F HN 0.474 nan 8.300 nan 0.000 0.471 229 P HA -0.190 nan 4.420 nan 0.000 0.216 229 P C 1.268 178.584 177.300 0.027 0.000 1.150 229 P CA 2.036 65.139 63.100 0.004 0.000 0.843 229 P CB -0.334 31.449 31.700 0.138 0.000 0.787 230 H N -1.576 117.434 119.070 -0.101 0.000 2.387 230 H HA -0.051 4.508 4.556 0.004 0.000 0.299 230 H C 2.196 177.443 175.328 -0.136 0.000 1.090 230 H CA 0.875 56.853 56.048 -0.117 0.000 1.332 230 H CB -0.517 29.187 29.762 -0.097 0.000 1.386 230 H HN 0.189 nan 8.280 nan 0.000 0.516 231 G N 1.117 109.902 108.800 -0.025 0.000 2.408 231 G HA2 -0.176 3.786 3.960 0.004 0.000 0.217 231 G HA3 -0.176 3.786 3.960 0.004 0.000 0.217 231 G C 1.558 176.352 174.900 -0.178 0.000 1.150 231 G CA 0.385 45.432 45.100 -0.088 0.000 0.776 231 G HN 0.163 nan 8.290 nan 0.000 0.542 232 I N 2.026 122.393 120.570 -0.338 0.000 2.286 232 I HA -0.095 4.077 4.170 0.004 0.000 0.248 232 I C 3.208 179.243 176.117 -0.137 0.000 1.115 232 I CA 0.941 62.054 61.300 -0.312 0.000 1.392 232 I CB -1.312 36.420 38.000 -0.446 0.000 1.065 232 I HN 0.249 nan 8.210 nan 0.000 0.418 233 A N 0.113 122.876 122.820 -0.096 0.000 1.908 233 A HA -0.279 4.043 4.320 0.004 0.000 0.218 233 A C 2.365 179.953 177.584 0.008 0.000 1.181 233 A CA 1.924 53.936 52.037 -0.042 0.000 0.627 233 A CB -0.748 18.204 19.000 -0.080 0.000 0.818 233 A HN 0.532 nan 8.150 nan 0.000 0.445 234 Q N -0.705 119.081 119.800 -0.023 0.000 2.119 234 Q HA -0.086 4.256 4.340 0.004 0.000 0.201 234 Q C 2.168 178.251 176.000 0.138 0.000 0.972 234 Q CA 1.464 57.294 55.803 0.046 0.000 0.847 234 Q CB -0.332 28.397 28.738 -0.014 0.000 0.903 234 Q HN 0.614 nan 8.270 nan 0.000 0.433 235 A N 0.590 123.439 122.820 0.048 0.000 1.902 235 A HA -0.145 4.177 4.320 0.004 0.000 0.217 235 A C 2.017 179.644 177.584 0.071 0.000 1.181 235 A CA 1.103 53.163 52.037 0.039 0.000 0.623 235 A CB -0.668 18.318 19.000 -0.024 0.000 0.818 235 A HN 0.444 nan 8.150 nan 0.000 0.443 236 L N -2.646 118.620 121.223 0.073 0.000 2.046 236 L HA -0.199 4.143 4.340 0.004 0.000 0.208 236 L C 2.491 179.452 176.870 0.151 0.000 1.077 236 L CA 1.532 56.433 54.840 0.101 0.000 0.747 236 L CB -0.466 41.643 42.059 0.083 0.000 0.896 236 L HN 0.745 nan 8.230 nan 0.000 0.432 237 W N 0.751 122.042 121.300 -0.015 0.000 2.342 237 W HA -0.217 4.445 4.660 0.003 0.000 0.297 237 W C 2.312 178.830 176.519 -0.003 0.000 1.213 237 W CA 1.557 58.894 57.345 -0.013 0.000 1.251 237 W CB -0.026 29.416 29.460 -0.030 0.000 1.136 237 W HN 0.090 nan 8.180 nan 0.000 0.526 238 A N -0.225 122.645 122.820 0.084 0.000 2.208 238 A HA 0.344 4.667 4.320 0.004 0.000 0.209 238 A C 1.756 179.303 177.584 -0.061 0.000 1.161 238 A CA 1.046 53.043 52.037 -0.066 0.000 0.782 238 A CB -1.086 17.945 19.000 0.052 0.000 0.816 238 A HN 0.877 nan 8.150 nan 0.000 0.477 239 G N -0.580 108.220 108.800 -0.000 0.000 2.176 239 G HA2 -0.225 3.738 3.960 0.004 0.000 0.252 239 G HA3 -0.225 3.738 3.960 0.004 0.000 0.252 239 G C 0.484 175.472 174.900 0.145 0.000 1.024 239 G CA 0.581 45.719 45.100 0.064 0.000 0.755 239 G HN 0.369 nan 8.290 nan 0.000 0.507 240 K N -0.909 119.535 120.400 0.073 0.000 2.469 240 K HA 0.266 4.588 4.320 0.004 0.000 0.204 240 K C 0.591 177.130 176.600 -0.103 0.000 1.047 240 K CA -0.478 55.748 56.287 -0.101 0.000 1.072 240 K CB 0.799 33.199 32.500 -0.167 0.000 0.863 240 K HN 0.376 nan 8.250 nan 0.000 0.530 241 L N 2.093 123.398 121.223 0.137 0.000 2.375 241 L HA 0.200 4.542 4.340 0.004 0.000 0.276 241 L C 0.329 177.465 176.870 0.443 0.000 1.162 241 L CA 0.084 55.019 54.840 0.159 0.000 0.991 241 L CB -0.275 41.819 42.059 0.058 0.000 1.315 241 L HN -0.079 nan 8.230 nan 0.000 0.431 242 F N 2.552 122.600 119.950 0.163 0.000 2.569 242 F HA 0.218 4.747 4.527 0.004 0.000 0.295 242 F C 1.157 177.133 175.800 0.293 0.000 1.115 242 F CA 0.075 58.193 58.000 0.197 0.000 1.450 242 F CB -0.452 38.642 39.000 0.156 0.000 1.107 242 F HN 0.528 nan 8.300 nan 0.000 0.563 243 H N -1.620 117.645 119.070 0.325 0.000 3.003 243 H HA 0.466 5.025 4.556 0.004 0.000 0.327 243 H C -1.532 173.858 175.328 0.103 0.000 1.353 243 H CA -0.693 55.491 56.048 0.226 0.000 1.142 243 H CB 2.189 32.041 29.762 0.150 0.000 1.864 243 H HN -0.042 nan 8.280 nan 0.000 0.529 244 I N 2.138 122.595 120.570 -0.188 0.000 2.775 244 I HA 0.194 4.367 4.170 0.004 0.000 0.295 244 I C -1.542 174.536 176.117 -0.065 0.000 1.287 244 I CA -0.596 60.657 61.300 -0.078 0.000 1.029 244 I CB 2.176 40.037 38.000 -0.231 0.000 1.282 244 I HN 0.442 nan 8.210 nan 0.000 0.426 245 D N 7.574 128.005 120.400 0.051 0.000 2.344 245 D HA 0.522 5.164 4.640 0.004 0.000 0.239 245 D C -0.875 175.350 176.300 -0.125 0.000 1.064 245 D CA 0.067 54.079 54.000 0.020 0.000 0.829 245 D CB 2.076 42.930 40.800 0.090 0.000 1.129 245 D HN 0.316 nan 8.370 nan 0.000 0.506 246 L N 3.329 124.404 121.223 -0.247 0.000 2.307 246 L HA 0.533 4.876 4.340 0.004 0.000 0.284 246 L C 0.330 177.236 176.870 0.060 0.000 1.023 246 L CA -0.685 54.017 54.840 -0.229 0.000 0.810 246 L CB 0.947 42.602 42.059 -0.674 0.000 1.231 246 L HN 0.426 nan 8.230 nan 0.000 0.423 247 N N 1.603 120.410 118.700 0.177 0.000 3.441 247 N HA 0.563 5.305 4.740 0.004 0.000 0.313 247 N C -1.026 174.564 175.510 0.133 0.000 1.526 247 N CA -0.501 52.666 53.050 0.196 0.000 0.871 247 N CB 1.144 39.684 38.487 0.089 0.000 1.779 247 N HN 0.505 nan 8.380 nan 0.000 0.529 248 G N -1.476 107.342 108.800 0.030 0.000 2.563 248 G HA2 0.577 4.539 3.960 0.004 0.000 0.302 248 G HA3 0.577 4.539 3.960 0.004 0.000 0.302 248 G C -1.815 173.040 174.900 -0.075 0.000 1.301 248 G CA -0.361 44.710 45.100 -0.047 0.000 0.965 248 G HN 0.706 nan 8.290 nan 0.000 0.480 249 Q N 0.235 119.977 119.800 -0.096 0.000 2.284 249 Q HA 0.326 4.668 4.340 0.004 0.000 0.269 249 Q C -1.439 174.499 176.000 -0.103 0.000 1.026 249 Q CA -0.673 55.061 55.803 -0.115 0.000 0.831 249 Q CB 1.462 30.132 28.738 -0.113 0.000 1.322 249 Q HN 0.437 nan 8.270 nan 0.000 0.419 250 N N 3.152 121.782 118.700 -0.116 0.000 2.918 250 N HA 0.463 5.205 4.740 0.004 0.000 0.247 250 N C -0.109 175.354 175.510 -0.080 0.000 1.117 250 N CA 1.001 54.000 53.050 -0.085 0.000 1.005 250 N CB 0.905 39.349 38.487 -0.072 0.000 1.297 250 N HN 0.953 nan 8.380 nan 0.000 0.513 251 G N 1.081 109.843 108.800 -0.063 0.000 2.632 251 G HA2 -0.256 3.706 3.960 0.004 0.000 0.224 251 G HA3 -0.256 3.706 3.960 0.004 0.000 0.224 251 G C -0.276 174.595 174.900 -0.048 0.000 1.341 251 G CA -0.784 44.289 45.100 -0.044 0.000 0.880 251 G HN 0.430 nan 8.290 nan 0.000 0.566 252 I N 2.312 122.867 120.570 -0.026 0.000 2.294 252 I HA 0.455 4.627 4.170 0.004 0.000 0.295 252 I C 0.769 176.880 176.117 -0.009 0.000 1.098 252 I CA 0.260 61.551 61.300 -0.015 0.000 1.277 252 I CB 0.138 38.139 38.000 0.001 0.000 1.434 252 I HN 0.813 nan 8.210 nan 0.000 0.498 253 K N 4.985 125.370 120.400 -0.026 0.000 2.597 253 K HA 0.305 4.628 4.320 0.004 0.000 0.278 253 K C -0.784 175.819 176.600 0.004 0.000 0.984 253 K CA -1.070 55.228 56.287 0.018 0.000 0.775 253 K CB 0.535 33.045 32.500 0.017 0.000 1.465 253 K HN 0.190 nan 8.250 nan 0.000 0.351 254 Y N 0.494 120.806 120.300 0.020 0.000 2.709 254 Y HA 0.087 4.640 4.550 0.004 0.000 0.348 254 Y C 0.058 175.964 175.900 0.010 0.000 1.267 254 Y CA -0.281 57.831 58.100 0.021 0.000 1.486 254 Y CB -0.042 38.443 38.460 0.042 0.000 1.356 254 Y HN 0.633 nan 8.280 nan 0.000 0.639 255 D N 2.523 122.921 120.400 -0.003 0.000 2.348 255 D HA 0.022 4.665 4.640 0.004 0.000 0.259 255 D C 0.433 176.647 176.300 -0.144 0.000 1.296 255 D CA 0.301 54.257 54.000 -0.074 0.000 0.931 255 D CB 0.617 41.419 40.800 0.004 0.000 1.067 255 D HN 0.714 nan 8.370 nan 0.000 0.503 256 Q N 1.965 121.566 119.800 -0.331 0.000 2.137 256 Q HA -0.061 4.282 4.340 0.004 0.000 0.198 256 Q C -0.019 175.914 176.000 -0.111 0.000 0.960 256 Q CA 0.549 56.195 55.803 -0.261 0.000 0.847 256 Q CB 0.210 28.759 28.738 -0.316 0.000 0.915 256 Q HN 0.530 nan 8.270 nan 0.000 0.448 257 D N 0.514 120.858 120.400 -0.093 0.000 2.689 257 D HA -0.159 4.484 4.640 0.004 0.000 0.237 257 D C -0.769 175.550 176.300 0.032 0.000 1.148 257 D CA 0.650 54.623 54.000 -0.045 0.000 0.656 257 D CB -1.360 39.377 40.800 -0.106 0.000 1.050 257 D HN 0.223 nan 8.370 nan 0.000 0.426 258 L N -0.472 120.770 121.223 0.032 0.000 2.476 258 L HA 0.232 4.574 4.340 0.004 0.000 0.255 258 L C 1.736 178.702 176.870 0.160 0.000 1.218 258 L CA -0.589 54.306 54.840 0.092 0.000 0.819 258 L CB 0.290 42.360 42.059 0.017 0.000 1.119 258 L HN 0.145 nan 8.230 nan 0.000 0.485 259 R N 0.553 121.140 120.500 0.145 0.000 2.734 259 R HA 0.065 4.408 4.340 0.004 0.000 0.266 259 R C -0.436 175.835 176.300 -0.048 0.000 1.044 259 R CA -0.546 55.521 56.100 -0.056 0.000 1.128 259 R CB 0.264 30.459 30.300 -0.175 0.000 1.010 259 R HN 0.371 nan 8.270 nan 0.000 0.461 260 F N 1.987 121.810 119.950 -0.212 0.000 2.572 260 F HA 0.249 4.778 4.527 0.003 0.000 0.370 260 F C 1.331 177.077 175.800 -0.090 0.000 1.103 260 F CA 1.694 59.651 58.000 -0.071 0.000 1.286 260 F CB 0.671 39.740 39.000 0.116 0.000 1.105 260 F HN 0.935 nan 8.300 nan 0.000 0.583 261 G N 3.223 111.476 108.800 -0.913 0.000 2.308 261 G HA2 -0.133 3.830 3.960 0.004 0.000 0.221 261 G HA3 -0.133 3.830 3.960 0.004 0.000 0.221 261 G C 0.344 175.032 174.900 -0.353 0.000 1.032 261 G CA 0.002 44.700 45.100 -0.671 0.000 0.623 261 G HN 1.283 nan 8.290 nan 0.000 0.506 262 A N 0.133 122.808 122.820 -0.242 0.000 2.310 262 A HA 0.817 5.139 4.320 0.004 0.000 0.260 262 A C 2.033 179.533 177.584 -0.141 0.000 1.112 262 A CA 1.970 53.917 52.037 -0.150 0.000 0.804 262 A CB -0.075 18.871 19.000 -0.090 0.000 1.081 262 A HN 2.543 nan 8.150 nan 0.000 0.499 263 G N -0.300 108.438 108.800 -0.104 0.000 2.523 263 G HA2 -0.221 3.741 3.960 0.004 0.000 0.271 263 G HA3 -0.221 3.741 3.960 0.004 0.000 0.271 263 G C -0.024 174.821 174.900 -0.091 0.000 1.146 263 G CA 0.503 45.548 45.100 -0.092 0.000 0.961 263 G HN 1.161 nan 8.290 nan 0.000 0.549 264 D N 1.472 121.823 120.400 -0.082 0.000 2.422 264 D HA 0.371 5.013 4.640 0.004 0.000 0.227 264 D C 1.553 177.807 176.300 -0.076 0.000 1.190 264 D CA -0.294 53.671 54.000 -0.058 0.000 0.905 264 D CB 0.904 41.690 40.800 -0.024 0.000 1.034 264 D HN 0.405 nan 8.370 nan 0.000 0.507 265 L N 5.361 126.525 121.223 -0.098 0.000 2.093 265 L HA -0.043 4.299 4.340 0.004 0.000 0.208 265 L C 2.095 178.909 176.870 -0.093 0.000 1.085 265 L CA 1.440 56.199 54.840 -0.135 0.000 0.755 265 L CB -0.146 41.827 42.059 -0.144 0.000 0.904 265 L HN 0.285 nan 8.230 nan 0.000 0.435 266 R N -0.279 120.190 120.500 -0.052 0.000 2.092 266 R HA -0.029 4.313 4.340 0.004 0.000 0.231 266 R C 2.161 178.546 176.300 0.143 0.000 1.119 266 R CA 1.215 57.306 56.100 -0.015 0.000 0.970 266 R CB -0.846 29.478 30.300 0.040 0.000 0.864 266 R HN 0.512 nan 8.270 nan 0.000 0.440 267 A N 1.311 124.225 122.820 0.156 0.000 1.933 267 A HA -0.083 4.239 4.320 0.004 0.000 0.218 267 A C 2.384 180.095 177.584 0.212 0.000 1.175 267 A CA 1.675 53.850 52.037 0.229 0.000 0.628 267 A CB -0.436 18.657 19.000 0.156 0.000 0.814 267 A HN 0.356 nan 8.150 nan 0.000 0.444 268 A N -1.092 121.779 122.820 0.085 0.000 1.933 268 A HA -0.031 4.291 4.320 0.004 0.000 0.218 268 A C 2.031 179.662 177.584 0.078 0.000 1.175 268 A CA 1.549 53.620 52.037 0.056 0.000 0.628 268 A CB -0.689 18.114 19.000 -0.329 0.000 0.814 268 A HN 0.726 nan 8.150 nan 0.000 0.444 269 F N -0.831 119.016 119.950 -0.173 0.000 2.102 269 F HA -0.165 4.364 4.527 0.003 0.000 0.298 269 F C 1.954 177.596 175.800 -0.264 0.000 1.105 269 F CA 1.732 59.541 58.000 -0.318 0.000 1.239 269 F CB -0.456 38.209 39.000 -0.558 0.000 0.991 269 F HN 0.379 nan 8.300 nan 0.000 0.474 270 W N -0.128 121.192 121.300 0.034 0.000 2.425 270 W HA -0.088 4.576 4.660 0.006 0.000 0.277 270 W C 2.128 178.600 176.519 -0.079 0.000 1.231 270 W CA 0.462 57.758 57.345 -0.082 0.000 1.248 270 W CB -0.468 29.020 29.460 0.047 0.000 1.117 270 W HN 0.141 nan 8.180 nan 0.000 0.568 271 L N 0.032 121.380 121.223 0.207 0.000 2.027 271 L HA -0.131 4.211 4.340 0.004 0.000 0.206 271 L C 2.094 179.005 176.870 0.067 0.000 1.074 271 L CA 1.811 56.759 54.840 0.180 0.000 0.745 271 L CB -1.121 41.130 42.059 0.321 0.000 0.898 271 L HN -0.146 nan 8.230 nan 0.000 0.433 272 V N 0.181 120.080 119.914 -0.024 0.000 2.407 272 V HA -0.298 3.824 4.120 0.004 0.000 0.248 272 V C 2.347 178.342 176.094 -0.165 0.000 1.055 272 V CA 1.888 64.087 62.300 -0.168 0.000 1.049 272 V CB -0.864 30.728 31.823 -0.385 0.000 0.662 272 V HN 0.614 nan 8.190 nan 0.000 0.455 273 D N -0.003 120.238 120.400 -0.265 0.000 2.116 273 D HA -0.226 4.416 4.640 0.004 0.000 0.193 273 D C 1.968 178.257 176.300 -0.019 0.000 0.998 273 D CA 1.671 55.551 54.000 -0.200 0.000 0.836 273 D CB -0.144 40.472 40.800 -0.307 0.000 0.951 273 D HN 0.301 nan 8.370 nan 0.000 0.449 274 L N 0.065 121.306 121.223 0.029 0.000 2.027 274 L HA 0.004 4.346 4.340 0.004 0.000 0.206 274 L C 2.169 179.069 176.870 0.049 0.000 1.074 274 L CA 1.443 56.315 54.840 0.053 0.000 0.745 274 L CB -0.581 41.511 42.059 0.054 0.000 0.898 274 L HN 0.211 nan 8.230 nan 0.000 0.433 275 L N -0.671 120.583 121.223 0.051 0.000 2.046 275 L HA -0.155 4.187 4.340 0.004 0.000 0.208 275 L C 2.593 179.546 176.870 0.139 0.000 1.077 275 L CA 1.105 56.005 54.840 0.100 0.000 0.747 275 L CB -0.672 41.473 42.059 0.143 0.000 0.896 275 L HN 0.316 nan 8.230 nan 0.000 0.432 276 E N -0.249 120.010 120.200 0.099 0.000 2.158 276 E HA -0.115 4.237 4.350 0.004 0.000 0.191 276 E C 2.365 179.003 176.600 0.063 0.000 0.982 276 E CA 1.411 57.862 56.400 0.086 0.000 0.823 276 E CB -0.103 29.630 29.700 0.056 0.000 0.766 276 E HN 0.490 nan 8.360 nan 0.000 0.468 277 S N 0.448 116.181 115.700 0.054 0.000 2.461 277 S HA 0.115 4.587 4.470 0.004 0.000 0.228 277 S C 2.044 176.679 174.600 0.058 0.000 1.005 277 S CA 0.675 58.906 58.200 0.052 0.000 0.942 277 S CB 0.132 63.365 63.200 0.056 0.000 0.776 277 S HN 0.173 nan 8.310 nan 0.000 0.514 278 A N 1.023 123.885 122.820 0.071 0.000 2.169 278 A HA 0.530 4.852 4.320 0.004 0.000 0.212 278 A C 1.760 179.393 177.584 0.083 0.000 1.153 278 A CA 0.548 52.632 52.037 0.078 0.000 0.756 278 A CB -1.275 17.778 19.000 0.088 0.000 0.813 278 A HN 1.547 nan 8.150 nan 0.000 0.471 279 G N -1.399 107.449 108.800 0.082 0.000 2.246 279 G HA2 -0.325 3.637 3.960 0.004 0.000 0.273 279 G HA3 -0.325 3.637 3.960 0.004 0.000 0.273 279 G C -0.000 174.941 174.900 0.068 0.000 1.055 279 G CA 0.236 45.370 45.100 0.056 0.000 0.851 279 G HN 1.059 nan 8.290 nan 0.000 0.500 280 Y N 1.338 121.638 120.300 -0.001 0.000 2.805 280 Y HA 0.294 4.846 4.550 0.003 0.000 0.331 280 Y C 1.375 177.248 175.900 -0.045 0.000 1.241 280 Y CA 0.448 58.540 58.100 -0.013 0.000 1.546 280 Y CB 0.766 39.222 38.460 -0.006 0.000 1.248 280 Y HN 0.531 nan 8.280 nan 0.000 0.559 281 S N 3.073 118.361 115.700 -0.687 0.000 2.578 281 S HA 0.389 4.861 4.470 0.004 0.000 0.231 281 S C 0.731 174.883 174.600 -0.746 0.000 0.994 281 S CA -0.088 57.773 58.200 -0.565 0.000 0.956 281 S CB -0.225 62.797 63.200 -0.295 0.000 0.870 281 S HN 0.886 nan 8.310 nan 0.000 0.494 282 G N 2.034 110.025 108.800 -1.349 0.000 2.563 282 G HA2 0.571 4.533 3.960 0.004 0.000 0.283 282 G HA3 0.571 4.533 3.960 0.004 0.000 0.283 282 G C -3.025 171.566 174.900 -0.515 0.000 1.309 282 G CA -1.847 42.801 45.100 -0.752 0.000 1.022 282 G HN 0.233 nan 8.290 nan 0.000 0.501 283 P HA 0.261 nan 4.420 nan 0.000 0.269 283 P C -0.565 176.602 177.300 -0.222 0.000 1.209 283 P CA -0.228 62.739 63.100 -0.222 0.000 0.776 283 P CB 0.543 32.189 31.700 -0.090 0.000 0.876 284 R N 1.397 121.711 120.500 -0.309 0.000 2.391 284 R HA 0.278 4.620 4.340 0.004 0.000 0.310 284 R C -0.232 175.698 176.300 -0.618 0.000 1.174 284 R CA -0.291 55.537 56.100 -0.455 0.000 1.118 284 R CB -0.907 29.047 30.300 -0.577 0.000 1.134 284 R HN 0.524 nan 8.270 nan 0.000 0.524 285 H N 1.736 120.396 119.070 -0.683 0.000 2.473 285 H HA 0.356 4.914 4.556 0.004 0.000 0.327 285 H C -0.968 173.900 175.328 -0.767 0.000 1.105 285 H CA -0.728 54.981 56.048 -0.564 0.000 1.280 285 H CB 0.450 30.103 29.762 -0.182 0.000 1.450 285 H HN 0.282 nan 8.280 nan 0.000 0.492 286 F N 3.284 122.755 119.950 -0.797 0.000 2.388 286 F HA 0.177 4.706 4.527 0.004 0.000 0.358 286 F C 0.078 175.568 175.800 -0.516 0.000 1.122 286 F CA -0.831 56.804 58.000 -0.608 0.000 1.056 286 F CB 1.069 39.628 39.000 -0.735 0.000 1.155 286 F HN 0.541 nan 8.300 nan 0.000 0.461 287 D N 5.602 125.943 120.400 -0.098 0.000 2.485 287 D HA 0.272 4.914 4.640 0.004 0.000 0.229 287 D C -1.109 175.302 176.300 0.186 0.000 1.101 287 D CA -0.104 53.929 54.000 0.056 0.000 0.906 287 D CB 0.120 41.031 40.800 0.185 0.000 1.019 287 D HN 0.219 nan 8.370 nan 0.000 0.516 288 F N 0.234 120.158 119.950 -0.044 0.000 2.643 288 F HA 0.652 5.182 4.527 0.005 0.000 0.314 288 F C -1.428 174.336 175.800 -0.061 0.000 1.096 288 F CA -1.258 56.721 58.000 -0.036 0.000 0.953 288 F CB 1.257 40.265 39.000 0.013 0.000 1.345 288 F HN -0.184 nan 8.300 nan 0.000 0.468 289 K N 2.623 122.746 120.400 -0.460 0.000 2.450 289 K HA 0.443 4.766 4.320 0.004 0.000 0.257 289 K C -2.875 173.532 176.600 -0.321 0.000 0.953 289 K CA -1.867 54.081 56.287 -0.564 0.000 0.844 289 K CB 1.858 33.871 32.500 -0.811 0.000 1.103 289 K HN 0.307 nan 8.250 nan 0.000 0.429 290 P HA 0.058 nan 4.420 nan 0.000 0.263 290 P C -2.500 174.909 177.300 0.182 0.000 1.195 290 P CA -1.028 62.077 63.100 0.008 0.000 0.762 290 P CB -0.049 31.620 31.700 -0.052 0.000 0.799 291 P HA -0.032 nan 4.420 nan 0.000 0.267 291 P C 0.965 178.375 177.300 0.183 0.000 1.201 291 P CA 0.053 63.289 63.100 0.226 0.000 0.775 291 P CB 0.411 32.190 31.700 0.132 0.000 0.854 292 R N 0.810 121.434 120.500 0.206 0.000 2.323 292 R HA -0.044 4.298 4.340 0.004 0.000 0.198 292 R C 1.016 177.281 176.300 -0.059 0.000 0.988 292 R CA 1.317 57.400 56.100 -0.029 0.000 1.041 292 R CB -1.193 29.028 30.300 -0.132 0.000 0.926 292 R HN 0.448 nan 8.270 nan 0.000 0.476 293 T N -1.951 112.600 114.554 -0.005 0.000 2.977 293 T HA -0.040 4.312 4.350 0.004 0.000 0.271 293 T C 0.388 175.056 174.700 -0.053 0.000 1.105 293 T CA 0.547 62.632 62.100 -0.025 0.000 1.116 293 T CB -0.070 68.799 68.868 0.002 0.000 0.878 293 T HN 0.202 nan 8.240 nan 0.000 0.509 294 E N 2.902 123.061 120.200 -0.068 0.000 2.277 294 E HA 0.380 4.732 4.350 0.004 0.000 0.274 294 E C -0.196 176.299 176.600 -0.175 0.000 1.022 294 E CA -0.661 55.685 56.400 -0.089 0.000 0.853 294 E CB 1.098 30.761 29.700 -0.062 0.000 1.086 294 E HN 0.614 nan 8.360 nan 0.000 0.397 295 D N -0.064 120.243 120.400 -0.155 0.000 2.511 295 D HA 0.061 4.703 4.640 0.004 0.000 0.276 295 D C 0.797 176.946 176.300 -0.252 0.000 1.220 295 D CA -0.487 53.368 54.000 -0.243 0.000 1.077 295 D CB 0.057 40.785 40.800 -0.119 0.000 1.126 295 D HN 0.179 nan 8.370 nan 0.000 0.583 296 F N -0.011 119.905 119.950 -0.056 0.000 2.216 296 F HA -0.074 4.455 4.527 0.003 0.000 0.300 296 F C 1.980 177.749 175.800 -0.052 0.000 1.085 296 F CA 1.020 58.958 58.000 -0.104 0.000 1.326 296 F CB -0.498 38.533 39.000 0.051 0.000 1.027 296 F HN 0.230 nan 8.300 nan 0.000 0.497 297 D N -0.348 120.190 120.400 0.229 0.000 2.149 297 D HA -0.137 4.506 4.640 0.004 0.000 0.198 297 D C 2.528 178.905 176.300 0.128 0.000 0.990 297 D CA 1.525 55.661 54.000 0.226 0.000 0.839 297 D CB -0.792 40.101 40.800 0.156 0.000 0.948 297 D HN 0.355 nan 8.370 nan 0.000 0.460 298 G N 0.440 109.261 108.800 0.035 0.000 2.448 298 G HA2 -0.114 3.848 3.960 0.004 0.000 0.218 298 G HA3 -0.114 3.848 3.960 0.004 0.000 0.218 298 G C 1.870 176.755 174.900 -0.024 0.000 1.135 298 G CA 0.259 45.367 45.100 0.012 0.000 0.784 298 G HN 0.195 nan 8.290 nan 0.000 0.543 299 V N -0.074 119.753 119.914 -0.145 0.000 2.295 299 V HA -0.193 3.929 4.120 0.004 0.000 0.246 299 V C 2.422 178.362 176.094 -0.256 0.000 1.049 299 V CA 1.859 63.987 62.300 -0.286 0.000 1.024 299 V CB -0.611 30.882 31.823 -0.550 0.000 0.648 299 V HN 0.653 nan 8.190 nan 0.000 0.447 300 W N -0.299 121.061 121.300 0.100 0.000 2.436 300 W HA 0.078 4.740 4.660 0.003 0.000 0.284 300 W C 2.554 179.082 176.519 0.015 0.000 1.225 300 W CA 0.638 58.003 57.345 0.033 0.000 1.271 300 W CB -0.470 29.000 29.460 0.017 0.000 1.114 300 W HN 0.164 nan 8.180 nan 0.000 0.559 301 A N -0.165 122.772 122.820 0.196 0.000 1.902 301 A HA -0.220 4.102 4.320 0.004 0.000 0.217 301 A C 2.032 179.653 177.584 0.062 0.000 1.181 301 A CA 2.103 54.206 52.037 0.110 0.000 0.623 301 A CB -1.198 17.850 19.000 0.081 0.000 0.818 301 A HN 0.175 nan 8.150 nan 0.000 0.443 302 S N -0.637 115.112 115.700 0.081 0.000 2.368 302 S HA -0.048 4.425 4.470 0.004 0.000 0.225 302 S C 2.223 176.804 174.600 -0.032 0.000 1.030 302 S CA 1.505 59.756 58.200 0.086 0.000 0.999 302 S CB -0.462 62.899 63.200 0.268 0.000 0.844 302 S HN 0.794 nan 8.310 nan 0.000 0.459 303 A N 1.354 124.217 122.820 0.073 0.000 1.877 303 A HA 0.100 4.422 4.320 0.004 0.000 0.216 303 A C 2.424 179.931 177.584 -0.127 0.000 1.186 303 A CA 1.958 53.956 52.037 -0.066 0.000 0.620 303 A CB -1.367 17.587 19.000 -0.076 0.000 0.822 303 A HN 0.688 nan 8.150 nan 0.000 0.443 304 A N -0.568 122.227 122.820 -0.042 0.000 1.940 304 A HA 0.085 4.407 4.320 0.004 0.000 0.219 304 A C 2.390 179.898 177.584 -0.127 0.000 1.176 304 A CA 1.987 53.995 52.037 -0.049 0.000 0.631 304 A CB -1.353 17.655 19.000 0.014 0.000 0.814 304 A HN 0.774 nan 8.150 nan 0.000 0.446 305 G N -1.081 107.634 108.800 -0.141 0.000 2.422 305 G HA2 -0.215 3.748 3.960 0.004 0.000 0.218 305 G HA3 -0.215 3.748 3.960 0.004 0.000 0.218 305 G C 1.538 176.277 174.900 -0.270 0.000 1.140 305 G CA 1.187 46.190 45.100 -0.163 0.000 0.775 305 G HN 0.519 nan 8.290 nan 0.000 0.545 306 C N 0.577 119.592 119.300 -0.475 0.000 2.398 306 C HA -0.097 4.366 4.460 0.004 0.000 0.276 306 C C 3.010 177.590 174.990 -0.682 0.000 1.222 306 C CA 1.313 59.865 59.018 -0.778 0.000 1.746 306 C CB -0.851 25.841 27.740 -1.747 0.000 2.039 306 C HN 0.474 nan 8.230 nan 0.000 0.470 307 M N -0.354 118.812 119.600 -0.724 0.000 2.156 307 M HA -0.122 4.360 4.480 0.004 0.000 0.264 307 M C 2.473 178.619 176.300 -0.256 0.000 1.067 307 M CA 1.440 56.279 55.300 -0.767 0.000 1.131 307 M CB -0.649 31.557 32.600 -0.657 0.000 1.368 307 M HN 0.370 nan 8.290 nan 0.000 0.416 308 R N 0.843 121.260 120.500 -0.138 0.000 2.080 308 R HA -0.178 4.164 4.340 0.004 0.000 0.236 308 R C 1.830 178.102 176.300 -0.046 0.000 1.137 308 R CA 1.969 58.048 56.100 -0.035 0.000 0.943 308 R CB -0.181 30.090 30.300 -0.050 0.000 0.846 308 R HN 0.347 nan 8.270 nan 0.000 0.431 309 N N -0.284 118.384 118.700 -0.053 0.000 2.166 309 N HA -0.201 4.541 4.740 0.004 0.000 0.186 309 N C 1.481 177.068 175.510 0.127 0.000 1.019 309 N CA 1.197 54.220 53.050 -0.046 0.000 0.856 309 N CB -0.518 37.898 38.487 -0.118 0.000 0.993 309 N HN 0.315 nan 8.380 nan 0.000 0.426 310 Y N 1.618 122.067 120.300 0.249 0.000 2.128 310 Y HA -0.094 4.459 4.550 0.004 0.000 0.284 310 Y C 2.192 178.252 175.900 0.267 0.000 1.154 310 Y CA 1.442 59.783 58.100 0.402 0.000 1.149 310 Y CB -0.338 38.385 38.460 0.438 0.000 0.976 310 Y HN -0.020 nan 8.280 nan 0.000 0.505 311 L N -0.723 120.762 121.223 0.436 0.000 2.141 311 L HA -0.199 4.143 4.340 0.004 0.000 0.209 311 L C 2.299 179.273 176.870 0.174 0.000 1.094 311 L CA 1.090 56.164 54.840 0.390 0.000 0.763 311 L CB -0.474 41.850 42.059 0.443 0.000 0.908 311 L HN 0.279 nan 8.230 nan 0.000 0.437 312 I N -0.220 120.279 120.570 -0.118 0.000 2.202 312 I HA -0.306 3.866 4.170 0.004 0.000 0.242 312 I C 2.394 178.470 176.117 -0.069 0.000 1.091 312 I CA 1.341 62.446 61.300 -0.325 0.000 1.368 312 I CB -0.249 37.431 38.000 -0.534 0.000 1.058 312 I HN 0.187 nan 8.210 nan 0.000 0.410 313 L N 0.674 121.860 121.223 -0.061 0.000 2.083 313 L HA -0.239 4.104 4.340 0.004 0.000 0.209 313 L C 2.626 179.453 176.870 -0.071 0.000 1.083 313 L CA 1.387 56.205 54.840 -0.036 0.000 0.752 313 L CB -0.639 41.372 42.059 -0.080 0.000 0.899 313 L HN 0.263 nan 8.230 nan 0.000 0.433 314 K N 0.603 120.951 120.400 -0.087 0.000 2.026 314 K HA -0.263 4.059 4.320 0.004 0.000 0.208 314 K C 2.107 178.735 176.600 0.047 0.000 1.048 314 K CA 1.793 58.053 56.287 -0.046 0.000 0.929 314 K CB -0.074 32.470 32.500 0.074 0.000 0.713 314 K HN 0.300 nan 8.250 nan 0.000 0.439 315 E N 0.162 120.436 120.200 0.124 0.000 2.077 315 E HA -0.217 4.135 4.350 0.004 0.000 0.193 315 E C 1.958 178.643 176.600 0.143 0.000 0.989 315 E CA 0.928 57.425 56.400 0.161 0.000 0.800 315 E CB 0.133 29.998 29.700 0.275 0.000 0.746 315 E HN 0.217 nan 8.360 nan 0.000 0.452 316 R N 0.160 120.750 120.500 0.150 0.000 2.092 316 R HA -0.028 4.315 4.340 0.004 0.000 0.231 316 R C 2.273 178.728 176.300 0.259 0.000 1.119 316 R CA 1.110 57.341 56.100 0.219 0.000 0.970 316 R CB -0.950 29.484 30.300 0.223 0.000 0.864 316 R HN 0.257 nan 8.270 nan 0.000 0.440 317 A N 1.340 124.216 122.820 0.093 0.000 1.933 317 A HA -0.027 4.295 4.320 0.004 0.000 0.218 317 A C 2.385 180.000 177.584 0.052 0.000 1.175 317 A CA 1.722 53.691 52.037 -0.114 0.000 0.628 317 A CB -0.499 18.226 19.000 -0.459 0.000 0.814 317 A HN 0.329 nan 8.150 nan 0.000 0.444 318 A N -0.165 122.679 122.820 0.039 0.000 1.898 318 A HA 0.207 4.529 4.320 0.004 0.000 0.216 318 A C 2.483 180.085 177.584 0.030 0.000 1.181 318 A CA 1.913 53.974 52.037 0.039 0.000 0.620 318 A CB -0.933 18.094 19.000 0.046 0.000 0.819 318 A HN 1.004 nan 8.150 nan 0.000 0.442 319 A N -1.063 121.786 122.820 0.048 0.000 1.930 319 A HA -0.012 4.310 4.320 0.004 0.000 0.217 319 A C 2.014 179.450 177.584 -0.247 0.000 1.175 319 A CA 1.549 53.587 52.037 0.003 0.000 0.627 319 A CB -0.722 18.361 19.000 0.138 0.000 0.815 319 A HN 0.692 nan 8.150 nan 0.000 0.443 320 F N 0.884 120.539 119.950 -0.492 0.000 2.069 320 F HA -0.198 4.330 4.527 0.002 0.000 0.298 320 F C 2.320 177.977 175.800 -0.238 0.000 1.113 320 F CA 1.999 59.631 58.000 -0.613 0.000 1.214 320 F CB -0.124 38.794 39.000 -0.138 0.000 0.978 320 F HN 0.063 nan 8.300 nan 0.000 0.474 321 R N 0.359 120.748 120.500 -0.185 0.000 2.189 321 R HA 0.073 4.415 4.340 0.004 0.000 0.218 321 R C 2.084 178.274 176.300 -0.184 0.000 1.074 321 R CA 0.992 56.952 56.100 -0.235 0.000 0.991 321 R CB -1.227 29.050 30.300 -0.038 0.000 0.883 321 R HN 0.423 nan 8.270 nan 0.000 0.457 322 A N 0.947 123.689 122.820 -0.131 0.000 2.218 322 A HA -0.034 4.288 4.320 0.004 0.000 0.209 322 A C 0.437 177.981 177.584 -0.068 0.000 1.168 322 A CA -0.167 51.827 52.037 -0.073 0.000 0.804 322 A CB -0.021 18.962 19.000 -0.028 0.000 0.834 322 A HN 0.050 nan 8.150 nan 0.000 0.482 323 D N 0.284 120.616 120.400 -0.114 0.000 2.358 323 D HA 0.199 4.841 4.640 0.004 0.000 0.258 323 D C -1.722 174.558 176.300 -0.032 0.000 1.223 323 D CA -2.060 51.924 54.000 -0.027 0.000 0.886 323 D CB 1.230 42.059 40.800 0.048 0.000 1.120 323 D HN -0.010 nan 8.370 nan 0.000 0.482 324 P HA -0.132 nan 4.420 nan 0.000 0.217 324 P C 0.967 178.268 177.300 0.002 0.000 1.148 324 P CA 1.006 64.103 63.100 -0.005 0.000 0.828 324 P CB 0.323 32.029 31.700 0.009 0.000 0.783 325 E N -0.827 119.388 120.200 0.025 0.000 2.152 325 E HA -0.092 4.260 4.350 0.004 0.000 0.192 325 E C 1.827 178.443 176.600 0.026 0.000 0.983 325 E CA 0.648 57.070 56.400 0.036 0.000 0.818 325 E CB -0.224 29.515 29.700 0.065 0.000 0.758 325 E HN 0.014 nan 8.360 nan 0.000 0.467 326 V N 1.055 120.962 119.914 -0.012 0.000 2.358 326 V HA -0.264 3.858 4.120 0.004 0.000 0.246 326 V C 2.154 178.183 176.094 -0.108 0.000 1.047 326 V CA 1.684 63.922 62.300 -0.102 0.000 1.035 326 V CB -0.396 31.192 31.823 -0.391 0.000 0.658 326 V HN 0.269 nan 8.190 nan 0.000 0.452 327 Q N -0.238 119.502 119.800 -0.099 0.000 2.124 327 Q HA -0.259 4.084 4.340 0.004 0.000 0.202 327 Q C 2.346 178.336 176.000 -0.018 0.000 0.977 327 Q CA 1.870 57.636 55.803 -0.062 0.000 0.850 327 Q CB -0.215 28.493 28.738 -0.051 0.000 0.901 327 Q HN 0.743 nan 8.270 nan 0.000 0.429 328 E N 0.618 120.815 120.200 -0.004 0.000 2.072 328 E HA -0.193 4.159 4.350 0.004 0.000 0.191 328 E C 1.897 178.514 176.600 0.027 0.000 0.985 328 E CA 0.987 57.395 56.400 0.013 0.000 0.801 328 E CB -0.061 29.649 29.700 0.016 0.000 0.750 328 E HN 0.326 nan 8.360 nan 0.000 0.452 329 A N 1.195 124.038 122.820 0.038 0.000 1.933 329 A HA -0.110 4.213 4.320 0.004 0.000 0.218 329 A C 2.234 179.869 177.584 0.086 0.000 1.175 329 A CA 0.958 53.037 52.037 0.070 0.000 0.628 329 A CB -0.566 18.496 19.000 0.103 0.000 0.814 329 A HN 0.312 nan 8.150 nan 0.000 0.444 330 L N -1.113 120.149 121.223 0.065 0.000 2.046 330 L HA -0.188 4.155 4.340 0.004 0.000 0.208 330 L C 2.863 179.776 176.870 0.072 0.000 1.077 330 L CA 1.447 56.336 54.840 0.081 0.000 0.747 330 L CB -0.423 41.662 42.059 0.043 0.000 0.896 330 L HN 0.345 nan 8.230 nan 0.000 0.432 331 R N -0.236 120.292 120.500 0.046 0.000 2.075 331 R HA -0.092 4.251 4.340 0.004 0.000 0.232 331 R C 2.424 178.747 176.300 0.039 0.000 1.126 331 R CA 1.211 57.334 56.100 0.038 0.000 0.963 331 R CB -0.467 29.848 30.300 0.024 0.000 0.858 331 R HN 0.333 nan 8.270 nan 0.000 0.435 332 A N 0.426 123.269 122.820 0.039 0.000 2.019 332 A HA -0.105 4.217 4.320 0.004 0.000 0.219 332 A C 1.893 179.488 177.584 0.019 0.000 1.164 332 A CA 1.530 53.583 52.037 0.026 0.000 0.644 332 A CB -0.140 18.876 19.000 0.027 0.000 0.805 332 A HN 0.192 nan 8.150 nan 0.000 0.449 333 S N -1.542 114.196 115.700 0.063 0.000 2.605 333 S HA 0.229 4.701 4.470 0.004 0.000 0.217 333 S C 0.445 175.113 174.600 0.113 0.000 0.958 333 S CA 0.092 58.343 58.200 0.084 0.000 0.919 333 S CB 0.004 63.374 63.200 0.284 0.000 0.780 333 S HN 0.541 nan 8.310 nan 0.000 0.507 334 R N 0.371 120.916 120.500 0.075 0.000 3.641 334 R HA -0.117 4.225 4.340 0.004 0.000 0.286 334 R C 0.603 176.954 176.300 0.084 0.000 1.153 334 R CA 0.189 56.328 56.100 0.066 0.000 0.775 334 R CB -2.437 27.893 30.300 0.049 0.000 1.215 334 R HN 0.265 nan 8.270 nan 0.000 0.474 335 L N 0.626 121.908 121.223 0.098 0.000 2.131 335 L HA -0.183 4.160 4.340 0.004 0.000 0.210 335 L C 2.190 179.090 176.870 0.049 0.000 1.092 335 L CA 2.482 57.368 54.840 0.077 0.000 0.759 335 L CB -0.996 41.108 42.059 0.076 0.000 0.903 335 L HN 0.471 nan 8.230 nan 0.000 0.435 336 D N -0.350 120.076 120.400 0.044 0.000 2.144 336 D HA -0.247 4.395 4.640 0.004 0.000 0.199 336 D C 1.658 177.975 176.300 0.030 0.000 0.984 336 D CA 1.103 55.123 54.000 0.032 0.000 0.834 336 D CB -0.297 40.519 40.800 0.027 0.000 0.955 336 D HN 0.406 nan 8.370 nan 0.000 0.465 337 E N -0.379 119.841 120.200 0.033 0.000 2.208 337 E HA -0.055 4.297 4.350 0.004 0.000 0.193 337 E C 2.116 178.732 176.600 0.026 0.000 0.988 337 E CA -0.003 56.414 56.400 0.029 0.000 0.828 337 E CB -0.066 29.653 29.700 0.031 0.000 0.763 337 E HN 0.157 nan 8.360 nan 0.000 0.478 338 L N 0.693 121.934 121.223 0.030 0.000 2.131 338 L HA -0.112 4.230 4.340 0.004 0.000 0.210 338 L C 2.010 178.888 176.870 0.012 0.000 1.092 338 L CA 1.772 56.624 54.840 0.019 0.000 0.759 338 L CB -0.240 41.830 42.059 0.018 0.000 0.903 338 L HN -0.014 nan 8.230 nan 0.000 0.435 339 A N -0.858 121.973 122.820 0.018 0.000 2.208 339 A HA 0.099 4.422 4.320 0.004 0.000 0.209 339 A C 1.053 178.650 177.584 0.022 0.000 1.161 339 A CA -0.021 52.028 52.037 0.021 0.000 0.782 339 A CB -0.385 18.629 19.000 0.024 0.000 0.816 339 A HN 0.402 nan 8.150 nan 0.000 0.477 340 R N 0.583 121.094 120.500 0.018 0.000 2.428 340 R HA 0.430 4.772 4.340 0.004 0.000 0.294 340 R C -2.726 173.583 176.300 0.014 0.000 1.000 340 R CA -1.960 54.150 56.100 0.017 0.000 0.960 340 R CB -0.030 30.279 30.300 0.015 0.000 1.076 340 R HN 0.034 nan 8.270 nan 0.000 0.475 341 P HA 0.010 nan 4.420 nan 0.000 0.266 341 P C 0.323 177.625 177.300 0.004 0.000 1.195 341 P CA 0.134 63.240 63.100 0.012 0.000 0.768 341 P CB 0.603 32.310 31.700 0.012 0.000 0.838 342 T N 0.865 115.418 114.554 -0.001 0.000 2.821 342 T HA 0.016 4.369 4.350 0.004 0.000 0.267 342 T C 0.916 175.607 174.700 -0.014 0.000 1.046 342 T CA 1.636 63.729 62.100 -0.011 0.000 1.139 342 T CB -0.092 68.766 68.868 -0.016 0.000 0.871 342 T HN 0.573 nan 8.240 nan 0.000 0.454 343 A N -0.112 122.702 122.820 -0.009 0.000 3.409 343 A HA 0.767 5.089 4.320 0.004 0.000 0.282 343 A C 1.123 178.705 177.584 -0.005 0.000 1.064 343 A CA 0.081 52.112 52.037 -0.011 0.000 0.889 343 A CB 0.023 19.013 19.000 -0.017 0.000 1.251 343 A HN 0.249 nan 8.150 nan 0.000 0.538 344 A N 0.677 123.496 122.820 -0.001 0.000 2.121 344 A HA -0.045 4.277 4.320 0.004 0.000 0.218 344 A C 1.591 179.175 177.584 -0.001 0.000 1.154 344 A CA 1.766 53.804 52.037 0.001 0.000 0.679 344 A CB -0.330 18.673 19.000 0.004 0.000 0.795 344 A HN 0.703 nan 8.150 nan 0.000 0.458 345 D N -1.037 119.361 120.400 -0.002 0.000 2.269 345 D HA 0.285 4.927 4.640 0.004 0.000 0.208 345 D C 1.068 177.366 176.300 -0.005 0.000 0.963 345 D CA 1.012 55.010 54.000 -0.003 0.000 0.864 345 D CB -0.691 40.107 40.800 -0.003 0.000 0.936 345 D HN 1.017 nan 8.370 nan 0.000 0.505 346 G N -0.172 108.624 108.800 -0.007 0.000 2.619 346 G HA2 -0.160 3.802 3.960 0.004 0.000 0.686 346 G HA3 -0.160 3.802 3.960 0.004 0.000 0.686 346 G C 0.052 174.944 174.900 -0.013 0.000 1.256 346 G CA -0.259 44.836 45.100 -0.008 0.000 0.826 346 G HN 0.287 nan 8.290 nan 0.000 0.619 347 L N 0.284 121.498 121.223 -0.015 0.000 2.013 347 L HA -0.064 4.278 4.340 0.004 0.000 0.212 347 L C 2.798 179.655 176.870 -0.022 0.000 1.073 347 L CA 3.467 58.295 54.840 -0.021 0.000 0.753 347 L CB -0.703 41.344 42.059 -0.020 0.000 0.890 347 L HN 0.858 nan 8.230 nan 0.000 0.432 348 Q N -0.348 119.442 119.800 -0.016 0.000 2.050 348 Q HA -0.111 4.232 4.340 0.004 0.000 0.202 348 Q C 2.171 178.163 176.000 -0.013 0.000 0.980 348 Q CA 2.177 57.971 55.803 -0.015 0.000 0.840 348 Q CB -0.559 28.172 28.738 -0.011 0.000 0.898 348 Q HN 0.619 nan 8.270 nan 0.000 0.424 349 A N 0.022 122.835 122.820 -0.010 0.000 1.933 349 A HA -0.135 4.187 4.320 0.004 0.000 0.218 349 A C 2.005 179.583 177.584 -0.010 0.000 1.175 349 A CA 1.460 53.493 52.037 -0.007 0.000 0.628 349 A CB -0.805 18.192 19.000 -0.005 0.000 0.814 349 A HN 0.476 nan 8.150 nan 0.000 0.444 350 L N -0.277 120.936 121.223 -0.017 0.000 2.056 350 L HA -0.070 4.273 4.340 0.004 0.000 0.207 350 L C 2.162 179.016 176.870 -0.028 0.000 1.078 350 L CA 1.649 56.475 54.840 -0.024 0.000 0.749 350 L CB -0.454 41.585 42.059 -0.033 0.000 0.901 350 L HN 0.377 nan 8.230 nan 0.000 0.433 351 L N -0.594 120.609 121.223 -0.033 0.000 2.191 351 L HA -0.161 4.181 4.340 0.004 0.000 0.212 351 L C 1.662 178.521 176.870 -0.019 0.000 1.103 351 L CA 0.976 55.792 54.840 -0.040 0.000 0.769 351 L CB -0.648 41.387 42.059 -0.041 0.000 0.908 351 L HN 0.266 nan 8.230 nan 0.000 0.438 352 D N -1.083 119.312 120.400 -0.007 0.000 2.349 352 D HA -0.047 4.596 4.640 0.004 0.000 0.215 352 D C 0.418 176.728 176.300 0.017 0.000 1.016 352 D CA 0.485 54.487 54.000 0.005 0.000 0.870 352 D CB -0.041 40.761 40.800 0.003 0.000 0.917 352 D HN 0.122 nan 8.370 nan 0.000 0.524 353 D N 0.651 121.061 120.400 0.016 0.000 2.374 353 D HA 0.081 4.723 4.640 0.004 0.000 0.240 353 D C 1.116 177.448 176.300 0.053 0.000 1.229 353 D CA -0.131 53.885 54.000 0.026 0.000 0.895 353 D CB 0.397 41.205 40.800 0.013 0.000 1.046 353 D HN -0.101 nan 8.370 nan 0.000 0.498 354 R N 1.298 121.835 120.500 0.061 0.000 2.189 354 R HA -0.093 4.249 4.340 0.004 0.000 0.223 354 R C 1.903 178.267 176.300 0.106 0.000 1.092 354 R CA 1.146 57.299 56.100 0.089 0.000 0.989 354 R CB 0.058 30.400 30.300 0.071 0.000 0.876 354 R HN 0.422 nan 8.270 nan 0.000 0.457 355 S N -0.444 115.309 115.700 0.088 0.000 2.561 355 S HA 0.062 4.534 4.470 0.004 0.000 0.225 355 S C 1.716 176.384 174.600 0.115 0.000 0.977 355 S CA 0.577 58.847 58.200 0.116 0.000 0.926 355 S CB 0.493 63.751 63.200 0.096 0.000 0.769 355 S HN 0.291 nan 8.310 nan 0.000 0.533 356 A N -0.668 122.188 122.820 0.060 0.000 2.238 356 A HA 0.575 4.897 4.320 0.004 0.000 0.210 356 A C 1.191 178.835 177.584 0.100 0.000 1.179 356 A CA 0.128 52.142 52.037 -0.039 0.000 0.827 356 A CB -0.272 18.706 19.000 -0.036 0.000 0.856 356 A HN 0.612 nan 8.150 nan 0.000 0.488 357 F N -1.751 118.209 119.950 0.016 0.000 1.759 357 F HA 0.185 4.714 4.527 0.004 0.000 0.239 357 F C 1.442 177.305 175.800 0.105 0.000 1.234 357 F CA 0.562 58.596 58.000 0.057 0.000 1.313 357 F CB -0.293 38.716 39.000 0.014 0.000 1.912 357 F HN 0.052 nan 8.300 nan 0.000 0.254 358 E N 0.954 121.281 120.200 0.212 0.000 2.097 358 E HA -0.184 4.168 4.350 0.004 0.000 0.196 358 E C 0.900 177.513 176.600 0.021 0.000 1.000 358 E CA 2.134 58.586 56.400 0.087 0.000 0.804 358 E CB -0.141 29.636 29.700 0.127 0.000 0.740 358 E HN 0.524 nan 8.360 nan 0.000 0.454 359 E N -0.774 119.469 120.200 0.073 0.000 2.558 359 E HA 0.098 4.451 4.350 0.004 0.000 0.205 359 E C -0.659 176.004 176.600 0.105 0.000 1.006 359 E CA -0.476 55.959 56.400 0.059 0.000 0.961 359 E CB 0.281 30.017 29.700 0.059 0.000 1.044 359 E HN 0.080 nan 8.360 nan 0.000 0.465 360 F N 2.321 122.237 119.950 -0.056 0.000 2.427 360 F HA 0.131 4.660 4.527 0.004 0.000 0.352 360 F C 0.296 176.058 175.800 -0.064 0.000 1.100 360 F CA -1.154 56.819 58.000 -0.045 0.000 1.191 360 F CB 0.776 39.755 39.000 -0.036 0.000 1.128 360 F HN -0.202 nan 8.300 nan 0.000 0.533 361 D N 6.024 126.058 120.400 -0.611 0.000 2.468 361 D HA 0.040 4.682 4.640 0.004 0.000 0.218 361 D C 0.953 176.752 176.300 -0.836 0.000 1.155 361 D CA 0.119 53.798 54.000 -0.536 0.000 0.924 361 D CB 0.833 41.442 40.800 -0.318 0.000 1.029 361 D HN 0.508 nan 8.370 nan 0.000 0.515 362 V N 3.958 123.494 119.914 -0.630 0.000 2.515 362 V HA -0.179 3.943 4.120 0.004 0.000 0.250 362 V C 1.302 177.231 176.094 -0.275 0.000 1.058 362 V CA 1.725 63.751 62.300 -0.457 0.000 1.064 362 V CB -0.000 31.737 31.823 -0.142 0.000 0.675 362 V HN 0.425 nan 8.190 nan 0.000 0.461 363 D N 0.512 120.781 120.400 -0.220 0.000 2.117 363 D HA -0.079 4.563 4.640 0.004 0.000 0.198 363 D C 2.197 178.410 176.300 -0.144 0.000 0.982 363 D CA 1.639 55.554 54.000 -0.142 0.000 0.828 363 D CB -0.299 40.433 40.800 -0.113 0.000 0.967 363 D HN 0.556 nan 8.370 nan 0.000 0.464 364 A N 0.989 123.694 122.820 -0.191 0.000 1.930 364 A HA 0.029 4.352 4.320 0.004 0.000 0.217 364 A C 2.296 179.799 177.584 -0.136 0.000 1.175 364 A CA 1.894 53.842 52.037 -0.149 0.000 0.627 364 A CB -0.560 18.349 19.000 -0.151 0.000 0.815 364 A HN 0.220 nan 8.150 nan 0.000 0.443 365 A N 0.069 122.770 122.820 -0.198 0.000 1.877 365 A HA 0.151 4.473 4.320 0.004 0.000 0.216 365 A C 2.498 180.058 177.584 -0.041 0.000 1.186 365 A CA 2.065 54.047 52.037 -0.092 0.000 0.620 365 A CB -1.062 17.903 19.000 -0.059 0.000 0.822 365 A HN 1.078 nan 8.150 nan 0.000 0.443 366 A N -0.309 122.478 122.820 -0.056 0.000 1.972 366 A HA 0.171 4.494 4.320 0.004 0.000 0.219 366 A C 2.340 179.902 177.584 -0.037 0.000 1.169 366 A CA 1.910 53.929 52.037 -0.030 0.000 0.635 366 A CB -0.790 18.190 19.000 -0.032 0.000 0.810 366 A HN 1.097 nan 8.150 nan 0.000 0.446 367 A N -0.572 122.217 122.820 -0.050 0.000 2.167 367 A HA 0.080 4.402 4.320 0.004 0.000 0.214 367 A C 1.284 178.840 177.584 -0.046 0.000 1.151 367 A CA -0.042 51.967 52.037 -0.046 0.000 0.735 367 A CB -0.169 18.801 19.000 -0.049 0.000 0.802 367 A HN 0.507 nan 8.150 nan 0.000 0.467 368 R N 0.466 120.937 120.500 -0.047 0.000 2.347 368 R HA 0.354 4.697 4.340 0.004 0.000 0.304 368 R C 0.628 176.883 176.300 -0.075 0.000 1.072 368 R CA 0.229 56.297 56.100 -0.052 0.000 0.980 368 R CB 0.664 30.938 30.300 -0.043 0.000 0.986 368 R HN 0.323 nan 8.270 nan 0.000 0.448 369 G N 2.074 110.823 108.800 -0.084 0.000 2.503 369 G HA2 0.117 4.079 3.960 0.004 0.000 0.257 369 G HA3 0.117 4.079 3.960 0.004 0.000 0.257 369 G C 0.826 175.603 174.900 -0.205 0.000 1.214 369 G CA -0.649 44.378 45.100 -0.123 0.000 0.839 369 G HN 0.466 nan 8.290 nan 0.000 0.559 370 M N 1.434 120.818 119.600 -0.360 0.000 2.558 370 M HA 0.161 4.644 4.480 0.004 0.000 0.255 370 M C 2.079 178.013 176.300 -0.609 0.000 1.113 370 M CA 0.515 55.394 55.300 -0.702 0.000 1.097 370 M CB -0.929 30.788 32.600 -1.471 0.000 1.426 370 M HN 1.197 nan 8.290 nan 0.000 0.488 371 A N 0.007 122.646 122.820 -0.301 0.000 2.826 371 A HA -0.227 4.095 4.320 0.004 0.000 0.274 371 A C 0.908 178.522 177.584 0.050 0.000 1.443 371 A CA 0.805 52.786 52.037 -0.094 0.000 0.833 371 A CB -2.671 16.303 19.000 -0.042 0.000 1.023 371 A HN 0.373 nan 8.150 nan 0.000 0.600 372 F N 0.071 120.047 119.950 0.043 0.000 2.325 372 F HA -0.006 4.523 4.527 0.003 0.000 0.299 372 F C 2.210 178.049 175.800 0.065 0.000 1.090 372 F CA 1.247 59.278 58.000 0.052 0.000 1.392 372 F CB -0.248 38.772 39.000 0.033 0.000 1.053 372 F HN 0.409 nan 8.300 nan 0.000 0.521 373 E N 0.087 120.422 120.200 0.224 0.000 2.072 373 E HA -0.177 4.175 4.350 0.004 0.000 0.190 373 E C 2.326 179.009 176.600 0.139 0.000 0.982 373 E CA 0.672 57.165 56.400 0.155 0.000 0.803 373 E CB -0.376 29.386 29.700 0.104 0.000 0.755 373 E HN 0.342 nan 8.360 nan 0.000 0.453 374 R N 0.905 121.481 120.500 0.126 0.000 2.081 374 R HA -0.144 4.198 4.340 0.004 0.000 0.235 374 R C 2.430 178.830 176.300 0.168 0.000 1.131 374 R CA 1.022 57.194 56.100 0.119 0.000 0.960 374 R CB -0.435 29.920 30.300 0.092 0.000 0.856 374 R HN 0.109 nan 8.270 nan 0.000 0.436 375 L N 1.120 122.470 121.223 0.213 0.000 2.012 375 L HA -0.170 4.172 4.340 0.004 0.000 0.210 375 L C 1.656 178.720 176.870 0.323 0.000 1.073 375 L CA 2.401 57.413 54.840 0.286 0.000 0.748 375 L CB -0.772 41.476 42.059 0.316 0.000 0.891 375 L HN 0.286 nan 8.230 nan 0.000 0.431 376 D N -1.785 118.769 120.400 0.257 0.000 2.178 376 D HA -0.217 4.425 4.640 0.004 0.000 0.202 376 D C 2.132 178.531 176.300 0.165 0.000 0.974 376 D CA 0.722 54.863 54.000 0.234 0.000 0.841 376 D CB 0.081 40.986 40.800 0.174 0.000 0.953 376 D HN 0.398 nan 8.370 nan 0.000 0.478 377 Q N -0.169 119.714 119.800 0.137 0.000 2.172 377 Q HA 0.032 4.374 4.340 0.004 0.000 0.200 377 Q C 2.021 178.080 176.000 0.100 0.000 0.964 377 Q CA 0.953 56.806 55.803 0.084 0.000 0.855 377 Q CB -0.230 28.548 28.738 0.066 0.000 0.918 377 Q HN 0.381 nan 8.270 nan 0.000 0.444 378 L N -0.428 120.906 121.223 0.184 0.000 2.083 378 L HA -0.160 4.182 4.340 0.004 0.000 0.209 378 L C 2.311 179.388 176.870 0.346 0.000 1.083 378 L CA 1.103 56.104 54.840 0.268 0.000 0.752 378 L CB -0.720 41.559 42.059 0.367 0.000 0.899 378 L HN 0.281 nan 8.230 nan 0.000 0.433 379 A N -0.400 122.586 122.820 0.275 0.000 1.902 379 A HA -0.276 4.046 4.320 0.004 0.000 0.217 379 A C 2.246 179.613 177.584 -0.361 0.000 1.181 379 A CA 2.008 53.925 52.037 -0.199 0.000 0.623 379 A CB -0.463 18.356 19.000 -0.301 0.000 0.818 379 A HN 0.371 nan 8.150 nan 0.000 0.443 380 M N 0.106 119.589 119.600 -0.195 0.000 2.086 380 M HA -0.150 4.332 4.480 0.004 0.000 0.261 380 M C 1.285 177.467 176.300 -0.198 0.000 1.067 380 M CA 2.261 57.421 55.300 -0.233 0.000 1.116 380 M CB -0.460 32.072 32.600 -0.114 0.000 1.348 380 M HN 0.344 nan 8.290 nan 0.000 0.407 381 D N -0.707 119.626 120.400 -0.112 0.000 2.123 381 D HA -0.206 4.436 4.640 0.004 0.000 0.196 381 D C 2.068 178.264 176.300 -0.173 0.000 0.992 381 D CA 1.391 55.313 54.000 -0.130 0.000 0.833 381 D CB -0.576 40.152 40.800 -0.121 0.000 0.954 381 D HN 0.516 nan 8.370 nan 0.000 0.455 382 H N -0.218 118.812 119.070 -0.066 0.000 2.321 382 H HA -0.070 4.488 4.556 0.003 0.000 0.300 382 H C 2.221 177.457 175.328 -0.153 0.000 1.087 382 H CA 0.729 56.758 56.048 -0.032 0.000 1.319 382 H CB -0.425 29.410 29.762 0.121 0.000 1.379 382 H HN 0.108 nan 8.280 nan 0.000 0.501 383 L N 1.062 122.106 121.223 -0.298 0.000 2.042 383 L HA -0.154 4.188 4.340 0.004 0.000 0.210 383 L C 2.076 178.817 176.870 -0.214 0.000 1.076 383 L CA 1.504 56.087 54.840 -0.428 0.000 0.749 383 L CB -0.751 40.821 42.059 -0.813 0.000 0.893 383 L HN 0.151 nan 8.230 nan 0.000 0.432 384 L N -0.431 120.681 121.223 -0.184 0.000 2.599 384 L HA 0.202 4.544 4.340 0.004 0.000 0.230 384 L C 1.370 178.194 176.870 -0.077 0.000 1.141 384 L CA 0.476 55.242 54.840 -0.124 0.000 0.877 384 L CB -0.862 41.125 42.059 -0.119 0.000 1.009 384 L HN 0.577 nan 8.230 nan 0.000 0.447 385 G N 0.792 109.556 108.800 -0.061 0.000 2.246 385 G HA2 -0.281 3.681 3.960 0.004 0.000 0.273 385 G HA3 -0.281 3.681 3.960 0.004 0.000 0.273 385 G C 0.469 175.340 174.900 -0.049 0.000 1.055 385 G CA 0.291 45.376 45.100 -0.026 0.000 0.851 385 G HN 0.487 nan 8.290 nan 0.000 0.500 386 A N -0.196 122.572 122.820 -0.086 0.000 2.713 386 A HA 0.582 4.904 4.320 0.004 0.000 0.296 386 A C 1.141 178.661 177.584 -0.108 0.000 1.255 386 A CA -0.257 51.732 52.037 -0.080 0.000 0.955 386 A CB 0.192 19.147 19.000 -0.074 0.000 1.149 386 A HN 0.271 nan 8.150 nan 0.000 0.538 387 R N 0.572 120.982 120.500 -0.151 0.000 2.389 387 R HA 0.497 4.839 4.340 0.004 0.000 0.295 387 R C 0.327 176.575 176.300 -0.087 0.000 1.075 387 R CA 0.681 56.672 56.100 -0.182 0.000 1.005 387 R CB 1.026 31.127 30.300 -0.331 0.000 0.987 387 R HN 0.486 nan 8.270 nan 0.000 0.452 388 G N 0.000 108.761 108.800 -0.065 0.000 5.446 388 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 388 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 388 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925