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 3ftv_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDTCSLASPA SVCRTKHLHL RCSVDFTRRT LTGTAALTVQ SQEDNLRSLV DATA SEQUENCE LDTKDLTIEK VVINGQEVKY ALGERQSYKG SPMEISLPIA LSKNQEIVIE DATA SEQUENCE ISFETSPKSS ALQWLTPEQT SGKEHPYLFS QCQAIHCRAI LPCQDTPSVK DATA SEQUENCE LTYTAEVSVP KELVALMSAI RDGETPDPED PSRKIYKFIQ KVPIPCYLIA DATA SEQUENCE LVVGALESRQ IGPRTLVWSE KEQVEKSAYE FSETESMLKI AEDLGGPYVW DATA SEQUENCE GQYDLLVLPP SFPYGGMENP CLTFVTPTLL AGDKSLSNVI AHEISHSWTG DATA SEQUENCE NLVTNKTWDH FWLNEGHTVY LERHICGRLF GEKFRHFNAL GGWGELQNSV DATA SEQUENCE KTFGETHPFT KLVVDLTDID PDVAYSSVPY EKGFALLFYL EQLLGGPEIF DATA SEQUENCE LGFLKAYVEK FSYKSITTDD WKDFLYSYFK DKVDVLNQVD WNAWLYSPGL DATA SEQUENCE PPIKPNYDMT LTNACIALSQ RWITAKEDDL NSFNATDLKD LSSHQLNEFL DATA SEQUENCE AQTLQRAPLP LGHIKRMQEV YNFNAINNSE IRFRWLRLCI QSKWEDAIPL DATA SEQUENCE ALKMATEQGR MKFTRPLFKD LAAFDKSHDQ AVRTYQEHKA SMHPVTAMLV DATA SEQUENCE GKDLKVD 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.130 176.094 0.060 0.000 1.182 4 V CA 0.000 62.329 62.300 0.048 0.000 1.235 4 V CB 0.000 31.852 31.823 0.049 0.000 1.184 5 D N 3.310 123.741 120.400 0.052 0.000 2.441 5 D HA 0.254 4.890 4.640 -0.006 0.000 0.221 5 D C 1.381 177.730 176.300 0.081 0.000 1.156 5 D CA 0.392 54.431 54.000 0.066 0.000 0.896 5 D CB 1.781 42.610 40.800 0.048 0.000 1.028 5 D HN 0.811 nan 8.370 nan 0.000 0.509 6 T N -0.285 114.326 114.554 0.096 0.000 3.160 6 T HA -0.046 4.300 4.350 -0.006 0.000 0.257 6 T C 1.596 176.367 174.700 0.118 0.000 1.147 6 T CA 0.079 62.236 62.100 0.095 0.000 1.064 6 T CB -0.415 68.509 68.868 0.093 0.000 0.949 6 T HN 0.390 nan 8.240 nan 0.000 0.526 7 C N 1.099 120.489 119.300 0.150 0.000 2.926 7 C HA 0.513 4.970 4.460 -0.006 0.000 0.272 7 C C 1.281 176.343 174.990 0.121 0.000 1.249 7 C CA -0.582 58.541 59.018 0.175 0.000 1.691 7 C CB -0.862 27.034 27.740 0.259 0.000 1.983 7 C HN 0.632 nan 8.230 nan 0.000 0.615 8 S N -0.226 115.529 115.700 0.092 0.000 2.513 8 S HA 0.645 5.111 4.470 -0.006 0.000 0.299 8 S C 0.148 174.764 174.600 0.028 0.000 1.087 8 S CA -0.524 57.711 58.200 0.059 0.000 1.012 8 S CB 0.775 64.015 63.200 0.066 0.000 1.044 8 S HN 0.388 nan 8.310 nan 0.000 0.485 9 L N 2.773 124.001 121.223 0.008 0.000 2.640 9 L HA 0.412 4.748 4.340 -0.006 0.000 0.230 9 L C 1.234 178.106 176.870 0.003 0.000 1.123 9 L CA -0.196 54.643 54.840 -0.002 0.000 0.900 9 L CB -0.382 41.665 42.059 -0.019 0.000 1.146 9 L HN 0.692 nan 8.230 nan 0.000 0.484 10 A N 0.053 122.877 122.820 0.006 0.000 2.313 10 A HA 0.381 4.697 4.320 -0.006 0.000 0.261 10 A C 0.607 178.196 177.584 0.009 0.000 1.090 10 A CA -0.197 51.842 52.037 0.005 0.000 0.807 10 A CB 0.263 19.264 19.000 0.002 0.000 1.055 10 A HN 0.179 nan 8.150 nan 0.000 0.492 11 S N 2.601 118.305 115.700 0.007 0.000 2.563 11 S HA 0.243 4.710 4.470 -0.006 0.000 0.294 11 S C -1.971 172.635 174.600 0.009 0.000 1.279 11 S CA -0.390 57.815 58.200 0.009 0.000 1.069 11 S CB -0.223 62.982 63.200 0.008 0.000 0.828 11 S HN 0.632 nan 8.310 nan 0.000 0.497 12 P HA 0.215 nan 4.420 nan 0.000 0.275 12 P C 0.374 177.678 177.300 0.007 0.000 1.266 12 P CA -0.454 62.652 63.100 0.010 0.000 0.793 12 P CB 0.533 32.240 31.700 0.012 0.000 1.074 13 A N 0.875 123.698 122.820 0.004 0.000 2.070 13 A HA -0.139 4.177 4.320 -0.006 0.000 0.220 13 A C 2.074 179.660 177.584 0.003 0.000 1.159 13 A CA 1.927 53.965 52.037 0.002 0.000 0.656 13 A CB -1.642 17.357 19.000 -0.003 0.000 0.800 13 A HN 0.641 nan 8.150 nan 0.000 0.453 14 S N -1.052 114.650 115.700 0.005 0.000 2.481 14 S HA -0.002 4.464 4.470 -0.006 0.000 0.231 14 S C 1.491 176.094 174.600 0.006 0.000 0.996 14 S CA 1.152 59.355 58.200 0.005 0.000 0.942 14 S CB -0.220 62.984 63.200 0.007 0.000 0.768 14 S HN 0.227 nan 8.310 nan 0.000 0.520 15 V N 0.938 120.856 119.914 0.007 0.000 2.521 15 V HA 0.239 4.355 4.120 -0.006 0.000 0.239 15 V C 1.196 177.294 176.094 0.007 0.000 1.053 15 V CA 0.768 63.072 62.300 0.007 0.000 1.073 15 V CB 0.035 31.863 31.823 0.008 0.000 0.746 15 V HN 0.916 nan 8.190 nan 0.000 0.476 16 C N -0.554 118.750 119.300 0.006 0.000 3.285 16 C HA 0.798 5.255 4.460 -0.006 0.000 0.325 16 C C -0.945 174.049 174.990 0.006 0.000 1.304 16 C CA -1.271 57.751 59.018 0.007 0.000 1.319 16 C CB 1.657 29.402 27.740 0.008 0.000 1.640 16 C HN 0.414 nan 8.230 nan 0.000 0.477 17 R N 0.786 121.290 120.500 0.007 0.000 2.538 17 R HA 0.612 4.948 4.340 -0.006 0.000 0.292 17 R C -0.871 175.436 176.300 0.012 0.000 1.008 17 R CA -0.285 55.819 56.100 0.007 0.000 0.896 17 R CB 2.312 32.615 30.300 0.006 0.000 1.187 17 R HN 0.863 nan 8.270 nan 0.000 0.440 18 T N 3.802 118.363 114.554 0.011 0.000 2.834 18 T HA 0.070 4.417 4.350 -0.006 0.000 0.298 18 T C 0.993 175.712 174.700 0.032 0.000 0.966 18 T CA -0.219 61.892 62.100 0.019 0.000 1.141 18 T CB 0.686 69.556 68.868 0.005 0.000 0.905 18 T HN 0.253 nan 8.240 nan 0.000 0.535 19 K N 1.689 122.122 120.400 0.054 0.000 2.276 19 K HA 0.144 4.460 4.320 -0.006 0.000 0.198 19 K C 0.541 177.229 176.600 0.147 0.000 1.052 19 K CA 0.668 56.999 56.287 0.074 0.000 0.984 19 K CB 0.147 32.684 32.500 0.061 0.000 0.836 19 K HN 0.769 nan 8.250 nan 0.000 0.490 20 H N -1.253 117.839 119.070 0.036 0.000 3.079 20 H HA 0.462 5.014 4.556 -0.006 0.000 0.356 20 H C -2.018 173.359 175.328 0.080 0.000 1.221 20 H CA -0.970 55.118 56.048 0.067 0.000 1.185 20 H CB 1.324 31.122 29.762 0.060 0.000 1.882 20 H HN -0.080 nan 8.280 nan 0.000 0.543 21 L N 4.268 125.269 121.223 -0.370 0.000 2.356 21 L HA 0.398 4.734 4.340 -0.006 0.000 0.277 21 L C -1.497 175.286 176.870 -0.145 0.000 0.996 21 L CA -0.357 54.386 54.840 -0.161 0.000 0.822 21 L CB 1.325 43.293 42.059 -0.153 0.000 1.256 21 L HN 0.809 nan 8.230 nan 0.000 0.413 22 H N 5.772 124.878 119.070 0.060 0.000 2.541 22 H HA 0.395 4.947 4.556 -0.006 0.000 0.316 22 H C -1.601 173.795 175.328 0.113 0.000 1.043 22 H CA -0.758 55.378 56.048 0.147 0.000 1.232 22 H CB 1.728 31.622 29.762 0.221 0.000 1.406 22 H HN 0.681 nan 8.280 nan 0.000 0.469 23 L N 6.400 127.435 121.223 -0.314 0.000 2.272 23 L HA 0.399 4.735 4.340 -0.006 0.000 0.289 23 L C -0.679 176.020 176.870 -0.284 0.000 1.032 23 L CA -0.356 54.372 54.840 -0.187 0.000 0.810 23 L CB 0.839 42.847 42.059 -0.086 0.000 1.205 23 L HN 0.591 nan 8.230 nan 0.000 0.422 24 R N 5.272 125.687 120.500 -0.141 0.000 2.388 24 R HA 0.635 4.971 4.340 -0.006 0.000 0.314 24 R C -1.137 175.141 176.300 -0.036 0.000 0.959 24 R CA -0.513 55.541 56.100 -0.078 0.000 0.851 24 R CB 1.102 31.398 30.300 -0.007 0.000 1.168 24 R HN 0.910 nan 8.270 nan 0.000 0.472 25 C N -0.791 118.497 119.300 -0.020 0.000 3.236 25 C HA 0.791 5.247 4.460 -0.006 0.000 0.312 25 C C -0.415 174.564 174.990 -0.019 0.000 1.374 25 C CA -0.977 58.010 59.018 -0.051 0.000 1.455 25 C CB 1.984 29.699 27.740 -0.042 0.000 1.834 25 C HN 0.643 nan 8.230 nan 0.000 0.460 26 S N 0.237 115.911 115.700 -0.043 0.000 2.532 26 S HA 0.698 5.164 4.470 -0.006 0.000 0.299 26 S C -1.044 173.549 174.600 -0.012 0.000 1.105 26 S CA -0.324 57.870 58.200 -0.009 0.000 1.018 26 S CB 1.245 64.435 63.200 -0.015 0.000 1.021 26 S HN 0.999 nan 8.310 nan 0.000 0.483 27 V N 4.864 124.783 119.914 0.007 0.000 2.368 27 V HA 0.332 4.448 4.120 -0.006 0.000 0.266 27 V C -0.123 175.949 176.094 -0.037 0.000 1.045 27 V CA -0.584 61.699 62.300 -0.029 0.000 0.899 27 V CB 1.047 32.789 31.823 -0.134 0.000 1.006 27 V HN 0.832 nan 8.190 nan 0.000 0.470 28 D N 4.021 124.397 120.400 -0.040 0.000 2.473 28 D HA 0.295 4.931 4.640 -0.006 0.000 0.226 28 D C 0.566 176.772 176.300 -0.158 0.000 1.089 28 D CA -0.431 53.535 54.000 -0.057 0.000 0.883 28 D CB 0.846 41.600 40.800 -0.077 0.000 1.029 28 D HN 0.337 nan 8.370 nan 0.000 0.517 29 F N 1.196 121.189 119.950 0.072 0.000 2.293 29 F HA -0.099 4.424 4.527 -0.006 0.000 0.300 29 F C 2.450 178.189 175.800 -0.102 0.000 1.086 29 F CA 0.821 58.851 58.000 0.050 0.000 1.375 29 F CB -0.152 38.956 39.000 0.180 0.000 1.045 29 F HN 0.310 nan 8.300 nan 0.000 0.516 30 T N -0.393 114.208 114.554 0.079 0.000 2.746 30 T HA -0.153 4.193 4.350 -0.006 0.000 0.267 30 T C 1.898 176.533 174.700 -0.108 0.000 1.039 30 T CA 1.321 63.421 62.100 0.000 0.000 1.142 30 T CB -0.174 68.701 68.868 0.012 0.000 0.866 30 T HN 0.235 nan 8.240 nan 0.000 0.444 31 R N 0.065 120.455 120.500 -0.183 0.000 2.312 31 R HA 0.306 4.642 4.340 -0.006 0.000 0.205 31 R C 0.178 176.207 176.300 -0.452 0.000 0.904 31 R CA -0.181 55.773 56.100 -0.243 0.000 1.052 31 R CB 0.286 30.479 30.300 -0.179 0.000 1.014 31 R HN 0.191 nan 8.270 nan 0.000 0.503 32 R N 1.364 121.401 120.500 -0.771 0.000 3.333 32 R HA -0.134 4.203 4.340 -0.006 0.000 0.256 32 R C -0.758 174.814 176.300 -1.213 0.000 1.010 32 R CA 1.151 56.206 56.100 -1.742 0.000 0.680 32 R CB -2.206 27.214 30.300 -1.467 0.000 1.102 32 R HN 0.378 nan 8.270 nan 0.000 0.440 33 T N -2.492 111.676 114.554 -0.643 0.000 2.900 33 T HA 0.660 5.007 4.350 -0.006 0.000 0.295 33 T C -0.159 174.586 174.700 0.076 0.000 1.044 33 T CA -1.097 60.917 62.100 -0.143 0.000 0.995 33 T CB 2.593 71.382 68.868 -0.132 0.000 1.072 33 T HN 0.229 nan 8.240 nan 0.000 0.473 34 L N 1.915 123.230 121.223 0.154 0.000 2.296 34 L HA 0.707 5.044 4.340 -0.006 0.000 0.286 34 L C -0.838 175.971 176.870 -0.101 0.000 1.023 34 L CA -0.174 54.706 54.840 0.067 0.000 0.812 34 L CB 1.434 43.564 42.059 0.118 0.000 1.223 34 L HN 0.926 nan 8.230 nan 0.000 0.421 35 T N 3.848 118.280 114.554 -0.203 0.000 2.861 35 T HA 0.867 5.213 4.350 -0.006 0.000 0.287 35 T C -0.031 174.405 174.700 -0.440 0.000 1.003 35 T CA -0.130 61.754 62.100 -0.361 0.000 0.977 35 T CB 1.768 70.512 68.868 -0.206 0.000 0.996 35 T HN 0.971 nan 8.240 nan 0.000 0.448 36 G N 1.588 109.962 108.800 -0.710 0.000 2.452 36 G HA2 0.517 4.473 3.960 -0.006 0.000 0.224 36 G HA3 0.517 4.473 3.960 -0.006 0.000 0.224 36 G C -1.099 173.550 174.900 -0.417 0.000 1.208 36 G CA -0.139 44.694 45.100 -0.446 0.000 0.946 36 G HN 0.976 nan 8.290 nan 0.000 0.481 37 T N -2.076 112.425 114.554 -0.088 0.000 2.861 37 T HA 0.793 5.139 4.350 -0.006 0.000 0.287 37 T C -0.392 174.474 174.700 0.277 0.000 1.003 37 T CA 0.284 62.467 62.100 0.139 0.000 0.977 37 T CB 1.832 70.750 68.868 0.083 0.000 0.996 37 T HN 1.970 nan 8.240 nan 0.000 0.448 38 A N 2.320 125.334 122.820 0.324 0.000 2.267 38 A HA 0.798 5.114 4.320 -0.006 0.000 0.315 38 A C 0.386 178.023 177.584 0.089 0.000 1.297 38 A CA -0.866 51.252 52.037 0.135 0.000 0.865 38 A CB 0.033 19.008 19.000 -0.042 0.000 1.165 38 A HN 1.415 nan 8.150 nan 0.000 0.513 39 A N 3.768 126.656 122.820 0.113 0.000 2.316 39 A HA 0.599 4.916 4.320 -0.006 0.000 0.311 39 A C -0.280 177.370 177.584 0.111 0.000 1.339 39 A CA -0.265 51.846 52.037 0.124 0.000 0.960 39 A CB -0.291 18.818 19.000 0.182 0.000 1.152 39 A HN 0.806 nan 8.150 nan 0.000 0.547 40 L N 2.948 124.209 121.223 0.065 0.000 2.257 40 L HA 0.295 4.631 4.340 -0.006 0.000 0.290 40 L C 0.221 177.134 176.870 0.072 0.000 1.044 40 L CA -0.274 54.598 54.840 0.053 0.000 0.810 40 L CB 1.289 43.353 42.059 0.008 0.000 1.193 40 L HN 0.573 nan 8.230 nan 0.000 0.425 41 T N 3.312 117.930 114.554 0.106 0.000 2.727 41 T HA 0.353 4.700 4.350 -0.006 0.000 0.295 41 T C 0.091 174.827 174.700 0.060 0.000 0.915 41 T CA -0.258 61.894 62.100 0.086 0.000 1.066 41 T CB 0.821 69.755 68.868 0.109 0.000 0.891 41 T HN 0.201 nan 8.240 nan 0.000 0.516 42 V N 4.308 124.244 119.914 0.038 0.000 2.555 42 V HA 0.443 4.559 4.120 -0.006 0.000 0.302 42 V C -0.044 176.061 176.094 0.019 0.000 1.038 42 V CA -0.958 61.358 62.300 0.026 0.000 0.887 42 V CB 1.917 33.751 31.823 0.018 0.000 0.991 42 V HN 0.782 nan 8.190 nan 0.000 0.434 43 Q N 2.524 122.333 119.800 0.015 0.000 2.325 43 Q HA 0.443 4.779 4.340 -0.006 0.000 0.262 43 Q C -0.174 175.831 176.000 0.008 0.000 0.968 43 Q CA -0.235 55.574 55.803 0.010 0.000 0.877 43 Q CB 1.656 30.398 28.738 0.007 0.000 1.253 43 Q HN 0.807 nan 8.270 nan 0.000 0.448 44 S N 2.833 118.538 115.700 0.007 0.000 2.549 44 S HA 0.038 4.505 4.470 -0.006 0.000 0.283 44 S C 0.371 174.974 174.600 0.004 0.000 1.320 44 S CA -0.013 58.191 58.200 0.006 0.000 1.058 44 S CB 0.607 63.810 63.200 0.006 0.000 0.882 44 S HN 0.717 nan 8.310 nan 0.000 0.498 45 Q N 2.473 122.276 119.800 0.005 0.000 2.198 45 Q HA 0.357 4.693 4.340 -0.006 0.000 0.209 45 Q C -0.408 175.595 176.000 0.004 0.000 0.848 45 Q CA 0.249 56.054 55.803 0.004 0.000 0.974 45 Q CB 0.486 29.227 28.738 0.004 0.000 1.115 45 Q HN 0.717 nan 8.270 nan 0.000 0.494 46 E N 0.371 120.574 120.200 0.005 0.000 2.367 46 E HA 0.247 4.593 4.350 -0.006 0.000 0.273 46 E C -1.423 175.179 176.600 0.004 0.000 0.903 46 E CA -0.696 55.707 56.400 0.005 0.000 0.764 46 E CB 1.765 31.468 29.700 0.006 0.000 1.252 46 E HN -0.077 nan 8.360 nan 0.000 0.446 47 D N 0.666 121.069 120.400 0.004 0.000 2.372 47 D HA 0.043 4.679 4.640 -0.006 0.000 0.243 47 D C 0.065 176.367 176.300 0.005 0.000 1.121 47 D CA 0.415 54.418 54.000 0.004 0.000 0.898 47 D CB 0.424 41.226 40.800 0.003 0.000 1.202 47 D HN 0.462 nan 8.370 nan 0.000 0.428 48 N N 1.439 120.142 118.700 0.005 0.000 2.740 48 N HA -0.212 4.525 4.740 -0.006 0.000 0.248 48 N C -1.326 174.188 175.510 0.007 0.000 1.062 48 N CA 0.158 53.211 53.050 0.005 0.000 0.704 48 N CB -1.205 37.285 38.487 0.005 0.000 0.968 48 N HN 0.393 nan 8.380 nan 0.000 0.547 49 L N 0.652 121.879 121.223 0.007 0.000 2.361 49 L HA 0.309 4.645 4.340 -0.006 0.000 0.278 49 L C 1.287 178.164 176.870 0.011 0.000 1.113 49 L CA 0.492 55.337 54.840 0.009 0.000 0.849 49 L CB 0.575 42.639 42.059 0.009 0.000 1.155 49 L HN 0.246 nan 8.230 nan 0.000 0.452 50 R N 2.106 122.612 120.500 0.012 0.000 2.446 50 R HA 0.283 4.619 4.340 -0.006 0.000 0.254 50 R C -0.363 175.948 176.300 0.017 0.000 0.918 50 R CA 0.470 56.578 56.100 0.014 0.000 1.069 50 R CB 0.410 30.717 30.300 0.012 0.000 1.194 50 R HN 0.789 nan 8.270 nan 0.000 0.534 51 S N 0.457 116.167 115.700 0.017 0.000 2.588 51 S HA 0.629 5.095 4.470 -0.006 0.000 0.269 51 S C -1.164 173.447 174.600 0.019 0.000 1.157 51 S CA -1.052 57.161 58.200 0.021 0.000 0.824 51 S CB 1.978 65.192 63.200 0.022 0.000 1.126 51 S HN 0.084 nan 8.310 nan 0.000 0.464 52 L N -1.067 120.169 121.223 0.021 0.000 2.568 52 L HA 0.949 5.286 4.340 -0.006 0.000 0.257 52 L C -1.838 175.043 176.870 0.018 0.000 1.024 52 L CA -0.982 53.867 54.840 0.016 0.000 0.854 52 L CB 0.937 43.004 42.059 0.012 0.000 1.460 52 L HN 0.645 nan 8.230 nan 0.000 0.409 53 V N 1.995 121.917 119.914 0.012 0.000 2.604 53 V HA 0.604 4.720 4.120 -0.006 0.000 0.305 53 V C 0.041 176.135 176.094 0.000 0.000 1.043 53 V CA -0.422 61.884 62.300 0.011 0.000 0.888 53 V CB 2.021 33.851 31.823 0.011 0.000 0.995 53 V HN 0.641 nan 8.190 nan 0.000 0.429 54 L N 2.494 123.713 121.223 -0.008 0.000 2.333 54 L HA 0.616 4.952 4.340 -0.006 0.000 0.269 54 L C -0.402 176.453 176.870 -0.026 0.000 1.010 54 L CA -0.837 53.989 54.840 -0.024 0.000 0.818 54 L CB 2.035 44.067 42.059 -0.046 0.000 1.306 54 L HN 0.533 nan 8.230 nan 0.000 0.430 55 D N 1.263 121.644 120.400 -0.031 0.000 2.345 55 D HA 0.356 4.992 4.640 -0.006 0.000 0.247 55 D C -0.104 176.165 176.300 -0.051 0.000 1.108 55 D CA 0.360 54.341 54.000 -0.032 0.000 0.894 55 D CB 1.806 42.593 40.800 -0.022 0.000 1.203 55 D HN 0.630 nan 8.370 nan 0.000 0.430 56 T N -1.282 113.246 114.554 -0.043 0.000 2.883 56 T HA 0.580 4.926 4.350 -0.006 0.000 0.301 56 T C -0.784 173.900 174.700 -0.026 0.000 1.158 56 T CA -1.067 61.004 62.100 -0.049 0.000 1.007 56 T CB 2.624 71.466 68.868 -0.045 0.000 1.186 56 T HN 0.296 nan 8.240 nan 0.000 0.499 57 K N 1.043 121.434 120.400 -0.015 0.000 2.656 57 K HA 0.334 4.650 4.320 -0.006 0.000 0.253 57 K C -1.019 175.595 176.600 0.023 0.000 1.002 57 K CA -0.468 55.824 56.287 0.008 0.000 0.880 57 K CB 0.715 33.228 32.500 0.022 0.000 1.232 57 K HN 0.801 nan 8.250 nan 0.000 0.456 58 D N 2.677 123.092 120.400 0.025 0.000 2.772 58 D HA -0.206 4.430 4.640 -0.006 0.000 0.233 58 D C -0.454 175.873 176.300 0.045 0.000 1.143 58 D CA 1.052 55.072 54.000 0.033 0.000 0.700 58 D CB -0.719 40.102 40.800 0.035 0.000 1.076 58 D HN 0.440 nan 8.370 nan 0.000 0.430 59 L N 0.157 121.406 121.223 0.044 0.000 2.322 59 L HA 0.362 4.698 4.340 -0.006 0.000 0.279 59 L C 0.923 177.838 176.870 0.076 0.000 1.036 59 L CA -0.370 54.513 54.840 0.073 0.000 0.807 59 L CB 1.738 43.822 42.059 0.042 0.000 1.226 59 L HN -0.215 nan 8.230 nan 0.000 0.433 60 T N 3.756 118.368 114.554 0.098 0.000 2.749 60 T HA 0.472 4.818 4.350 -0.006 0.000 0.287 60 T C -0.059 174.700 174.700 0.098 0.000 0.970 60 T CA -0.363 61.785 62.100 0.081 0.000 0.980 60 T CB 0.922 69.823 68.868 0.055 0.000 0.924 60 T HN 0.158 nan 8.240 nan 0.000 0.456 61 I N 3.353 123.975 120.570 0.086 0.000 2.321 61 I HA 0.279 4.445 4.170 -0.006 0.000 0.291 61 I C 1.331 177.493 176.117 0.074 0.000 0.998 61 I CA -0.455 60.867 61.300 0.036 0.000 1.227 61 I CB 1.347 39.278 38.000 -0.115 0.000 1.368 61 I HN 0.811 nan 8.210 nan 0.000 0.466 62 E N 6.704 126.931 120.200 0.045 0.000 2.042 62 E HA -0.015 4.331 4.350 -0.006 0.000 0.189 62 E C 0.017 176.676 176.600 0.099 0.000 0.974 62 E CA 0.958 57.397 56.400 0.065 0.000 0.806 62 E CB 0.630 30.347 29.700 0.027 0.000 0.769 62 E HN 0.710 nan 8.360 nan 0.000 0.451 63 K N -1.689 118.725 120.400 0.024 0.000 2.642 63 K HA 0.419 4.736 4.320 -0.006 0.000 0.290 63 K C -1.648 174.910 176.600 -0.071 0.000 1.006 63 K CA -0.911 55.409 56.287 0.055 0.000 0.869 63 K CB 1.778 34.329 32.500 0.086 0.000 1.499 63 K HN -0.107 nan 8.250 nan 0.000 0.403 64 V N 1.366 121.267 119.914 -0.022 0.000 2.483 64 V HA 0.452 4.568 4.120 -0.006 0.000 0.297 64 V C -1.024 175.093 176.094 0.038 0.000 1.027 64 V CA -0.793 61.484 62.300 -0.038 0.000 0.855 64 V CB 1.706 33.483 31.823 -0.077 0.000 0.995 64 V HN 0.572 nan 8.190 nan 0.000 0.424 65 V N 6.474 126.406 119.914 0.030 0.000 2.448 65 V HA 0.604 4.720 4.120 -0.006 0.000 0.295 65 V C -0.404 175.711 176.094 0.035 0.000 1.025 65 V CA -0.383 61.940 62.300 0.039 0.000 0.859 65 V CB 1.887 33.732 31.823 0.038 0.000 0.988 65 V HN 0.719 nan 8.190 nan 0.000 0.431 66 I N 4.197 124.789 120.570 0.036 0.000 2.533 66 I HA 0.495 4.661 4.170 -0.006 0.000 0.290 66 I C 0.042 176.175 176.117 0.027 0.000 1.056 66 I CA -0.704 60.614 61.300 0.031 0.000 1.057 66 I CB 2.168 40.187 38.000 0.031 0.000 1.240 66 I HN 0.620 nan 8.210 nan 0.000 0.423 67 N N 4.294 123.008 118.700 0.023 0.000 2.725 67 N HA -0.197 4.539 4.740 -0.006 0.000 0.249 67 N C 0.866 176.388 175.510 0.019 0.000 1.103 67 N CA 1.420 54.481 53.050 0.019 0.000 0.707 67 N CB -1.065 37.432 38.487 0.017 0.000 1.043 67 N HN 1.207 nan 8.380 nan 0.000 0.553 68 G N -1.848 106.965 108.800 0.022 0.000 2.184 68 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.264 68 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.264 68 G C -0.219 174.695 174.900 0.024 0.000 0.975 68 G CA 0.754 45.867 45.100 0.022 0.000 0.642 68 G HN 0.471 nan 8.290 nan 0.000 0.536 69 Q N 0.056 119.872 119.800 0.027 0.000 2.413 69 Q HA 0.461 4.797 4.340 -0.006 0.000 0.276 69 Q C -0.130 175.894 176.000 0.040 0.000 1.099 69 Q CA -0.694 55.127 55.803 0.030 0.000 0.814 69 Q CB 1.526 30.279 28.738 0.026 0.000 1.379 69 Q HN 0.598 nan 8.270 nan 0.000 0.436 70 E N 0.826 121.053 120.200 0.046 0.000 2.373 70 E HA 0.312 4.658 4.350 -0.006 0.000 0.267 70 E C -0.029 176.614 176.600 0.071 0.000 1.032 70 E CA -0.285 56.154 56.400 0.066 0.000 0.889 70 E CB 1.055 30.799 29.700 0.073 0.000 0.984 70 E HN 0.386 nan 8.360 nan 0.000 0.425 71 V N -0.621 119.353 119.914 0.100 0.000 3.074 71 V HA 0.530 4.646 4.120 -0.006 0.000 0.314 71 V C -0.669 175.512 176.094 0.145 0.000 1.117 71 V CA -1.315 61.044 62.300 0.098 0.000 1.014 71 V CB 1.827 33.700 31.823 0.083 0.000 1.057 71 V HN 0.378 nan 8.190 nan 0.000 0.438 72 K N 2.105 122.561 120.400 0.093 0.000 2.270 72 K HA 0.612 4.928 4.320 -0.006 0.000 0.276 72 K C -0.746 175.938 176.600 0.140 0.000 1.023 72 K CA 0.218 56.536 56.287 0.053 0.000 0.955 72 K CB 0.603 33.101 32.500 -0.002 0.000 0.975 72 K HN 0.896 nan 8.250 nan 0.000 0.471 73 Y N -1.325 118.981 120.300 0.010 0.000 2.625 73 Y HA 0.798 5.344 4.550 -0.007 0.000 0.338 73 Y C -1.434 174.470 175.900 0.007 0.000 1.123 73 Y CA -1.663 56.442 58.100 0.008 0.000 1.046 73 Y CB 1.356 39.823 38.460 0.011 0.000 1.299 73 Y HN 0.464 nan 8.280 nan 0.000 0.464 74 A N 2.415 125.303 122.820 0.113 0.000 2.459 74 A HA 0.664 4.980 4.320 -0.006 0.000 0.296 74 A C -1.984 175.674 177.584 0.124 0.000 1.039 74 A CA -0.780 51.271 52.037 0.023 0.000 0.698 74 A CB 1.211 20.202 19.000 -0.015 0.000 1.261 74 A HN 0.829 nan 8.150 nan 0.000 0.405 75 L N 2.855 124.146 121.223 0.112 0.000 2.265 75 L HA 0.516 4.852 4.340 -0.006 0.000 0.288 75 L C 1.198 178.094 176.870 0.042 0.000 1.058 75 L CA -0.378 54.517 54.840 0.093 0.000 0.809 75 L CB 1.432 43.554 42.059 0.105 0.000 1.179 75 L HN 0.933 nan 8.230 nan 0.000 0.429 76 G N 2.255 111.073 108.800 0.029 0.000 2.621 76 G HA2 0.143 4.099 3.960 -0.006 0.000 0.271 76 G HA3 0.143 4.099 3.960 -0.006 0.000 0.271 76 G C -0.383 174.520 174.900 0.005 0.000 1.236 76 G CA -0.452 44.655 45.100 0.012 0.000 0.958 76 G HN 0.654 nan 8.290 nan 0.000 0.512 77 E N -0.691 119.507 120.200 -0.003 0.000 2.398 77 E HA 0.120 4.466 4.350 -0.006 0.000 0.263 77 E C 0.701 177.291 176.600 -0.016 0.000 1.046 77 E CA -0.369 56.027 56.400 -0.007 0.000 0.908 77 E CB 0.546 30.241 29.700 -0.009 0.000 0.963 77 E HN 0.376 nan 8.360 nan 0.000 0.431 78 R N 2.710 123.200 120.500 -0.017 0.000 2.522 78 R HA -0.041 4.296 4.340 -0.006 0.000 0.284 78 R C -0.352 175.917 176.300 -0.051 0.000 1.032 78 R CA 0.510 56.592 56.100 -0.030 0.000 1.049 78 R CB 0.414 30.702 30.300 -0.019 0.000 0.956 78 R HN 0.571 nan 8.270 nan 0.000 0.422 79 Q N 3.242 122.988 119.800 -0.089 0.000 2.842 79 Q HA 0.107 4.443 4.340 -0.006 0.000 0.323 79 Q C -0.000 175.864 176.000 -0.226 0.000 1.111 79 Q CA -0.230 55.492 55.803 -0.136 0.000 1.047 79 Q CB 1.183 29.831 28.738 -0.150 0.000 1.280 79 Q HN 0.962 nan 8.270 nan 0.000 0.475 80 S N 0.595 116.213 115.700 -0.137 0.000 3.938 80 S HA -0.359 4.107 4.470 -0.006 0.000 0.624 80 S C 0.981 175.498 174.600 -0.139 0.000 2.186 80 S CA 1.986 60.123 58.200 -0.105 0.000 4.144 80 S CB -1.044 62.108 63.200 -0.081 0.000 0.230 80 S HN 0.813 nan 8.310 nan 0.000 0.755 81 Y N 0.831 121.133 120.300 0.004 0.000 2.497 81 Y HA 0.282 4.826 4.550 -0.010 0.000 0.292 81 Y C 2.034 177.916 175.900 -0.031 0.000 1.137 81 Y CA 1.249 59.344 58.100 -0.007 0.000 1.285 81 Y CB -0.547 37.903 38.460 -0.016 0.000 0.991 81 Y HN 0.387 nan 8.280 nan 0.000 0.556 82 K N 0.907 120.996 120.400 -0.519 0.000 2.366 82 K HA 0.217 4.533 4.320 -0.006 0.000 0.198 82 K C 1.338 177.861 176.600 -0.129 0.000 1.044 82 K CA 0.545 56.664 56.287 -0.279 0.000 0.973 82 K CB -0.244 32.042 32.500 -0.357 0.000 0.767 82 K HN 0.619 nan 8.250 nan 0.000 0.475 83 G N 0.653 109.387 108.800 -0.109 0.000 2.542 83 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.235 83 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.235 83 G C -0.723 174.145 174.900 -0.054 0.000 1.286 83 G CA -0.439 44.629 45.100 -0.054 0.000 0.904 83 G HN 0.172 nan 8.290 nan 0.000 0.577 84 S N 2.880 118.562 115.700 -0.030 0.000 2.502 84 S HA 0.724 5.191 4.470 -0.006 0.000 0.304 84 S C -2.565 172.028 174.600 -0.012 0.000 1.097 84 S CA -0.612 57.577 58.200 -0.019 0.000 1.045 84 S CB 2.731 65.931 63.200 -0.001 0.000 1.019 84 S HN 0.748 nan 8.310 nan 0.000 0.481 85 P HA 0.208 nan 4.420 nan 0.000 0.275 85 P C -1.030 176.281 177.300 0.018 0.000 1.227 85 P CA -0.452 62.647 63.100 -0.002 0.000 0.781 85 P CB 0.574 32.273 31.700 -0.002 0.000 0.906 86 M N 2.437 122.049 119.600 0.020 0.000 2.043 86 M HA 0.274 4.750 4.480 -0.006 0.000 0.322 86 M C -0.323 176.009 176.300 0.053 0.000 0.962 86 M CA -0.522 54.808 55.300 0.049 0.000 0.927 86 M CB 1.027 33.638 32.600 0.018 0.000 1.466 86 M HN 0.300 nan 8.290 nan 0.000 0.412 87 E N 5.160 125.406 120.200 0.077 0.000 2.227 87 E HA 0.461 4.807 4.350 -0.006 0.000 0.282 87 E C -1.499 175.163 176.600 0.102 0.000 1.015 87 E CA -0.432 56.007 56.400 0.066 0.000 0.823 87 E CB 1.173 30.902 29.700 0.048 0.000 1.081 87 E HN 0.747 nan 8.360 nan 0.000 0.396 88 I N 2.922 123.539 120.570 0.078 0.000 2.433 88 I HA 0.169 4.336 4.170 -0.006 0.000 0.292 88 I C -0.378 175.780 176.117 0.068 0.000 1.001 88 I CA -0.644 60.714 61.300 0.096 0.000 1.119 88 I CB 2.114 40.151 38.000 0.061 0.000 1.289 88 I HN 0.365 nan 8.210 nan 0.000 0.438 89 S N 6.958 122.703 115.700 0.075 0.000 2.411 89 S HA 0.465 4.931 4.470 -0.006 0.000 0.294 89 S C -0.064 174.562 174.600 0.045 0.000 1.115 89 S CA -0.615 57.614 58.200 0.049 0.000 1.071 89 S CB 0.212 63.437 63.200 0.041 0.000 0.967 89 S HN 0.318 nan 8.310 nan 0.000 0.488 90 L N 5.687 126.930 121.223 0.034 0.000 2.397 90 L HA 0.244 4.581 4.340 -0.006 0.000 0.271 90 L C -0.911 175.974 176.870 0.026 0.000 1.148 90 L CA -1.502 53.356 54.840 0.029 0.000 0.825 90 L CB 0.328 42.400 42.059 0.023 0.000 1.117 90 L HN 0.425 nan 8.230 nan 0.000 0.456 91 P HA 0.053 nan 4.420 nan 0.000 0.225 91 P C 0.110 177.420 177.300 0.016 0.000 1.156 91 P CA 1.090 64.203 63.100 0.022 0.000 0.787 91 P CB 0.598 32.312 31.700 0.023 0.000 0.802 92 I N -0.674 119.905 120.570 0.015 0.000 2.607 92 I HA 0.401 4.567 4.170 -0.006 0.000 0.290 92 I C -0.210 175.914 176.117 0.011 0.000 1.129 92 I CA -1.533 59.774 61.300 0.012 0.000 1.042 92 I CB 2.244 40.250 38.000 0.010 0.000 1.242 92 I HN -0.223 nan 8.210 nan 0.000 0.421 93 A N 7.170 129.996 122.820 0.010 0.000 2.511 93 A HA 0.485 4.801 4.320 -0.006 0.000 0.242 93 A C -0.321 177.268 177.584 0.008 0.000 1.069 93 A CA 0.220 52.262 52.037 0.009 0.000 0.763 93 A CB 0.078 19.082 19.000 0.007 0.000 1.001 93 A HN 0.665 nan 8.150 nan 0.000 0.498 94 L N 2.612 123.840 121.223 0.008 0.000 2.322 94 L HA 0.414 4.751 4.340 -0.006 0.000 0.279 94 L C 0.891 177.764 176.870 0.005 0.000 1.036 94 L CA -0.552 54.292 54.840 0.007 0.000 0.807 94 L CB 1.718 43.782 42.059 0.008 0.000 1.226 94 L HN 0.889 nan 8.230 nan 0.000 0.433 95 S N 1.338 117.041 115.700 0.004 0.000 2.669 95 S HA 0.266 4.732 4.470 -0.006 0.000 0.270 95 S C -0.231 174.370 174.600 0.002 0.000 1.225 95 S CA -0.910 57.291 58.200 0.003 0.000 0.991 95 S CB 1.254 64.455 63.200 0.001 0.000 0.987 95 S HN 0.569 nan 8.310 nan 0.000 0.552 96 K N 0.669 121.070 120.400 0.002 0.000 2.451 96 K HA -0.012 4.304 4.320 -0.006 0.000 0.280 96 K C -0.117 176.483 176.600 -0.000 0.000 1.020 96 K CA 0.388 56.676 56.287 0.001 0.000 1.008 96 K CB -0.161 32.339 32.500 0.001 0.000 0.917 96 K HN 0.707 nan 8.250 nan 0.000 0.478 97 N N 1.114 119.814 118.700 -0.000 0.000 2.965 97 N HA -0.228 4.508 4.740 -0.006 0.000 0.232 97 N C -0.542 174.967 175.510 -0.002 0.000 0.913 97 N CA 0.961 54.009 53.050 -0.002 0.000 0.981 97 N CB -0.906 37.579 38.487 -0.005 0.000 1.077 97 N HN 0.784 nan 8.380 nan 0.000 0.589 98 Q N 1.231 121.031 119.800 -0.000 0.000 2.332 98 Q HA 0.163 4.500 4.340 -0.006 0.000 0.263 98 Q C -0.614 175.387 176.000 0.003 0.000 0.979 98 Q CA 0.490 56.293 55.803 0.000 0.000 0.885 98 Q CB 0.542 29.281 28.738 0.002 0.000 1.218 98 Q HN 0.164 nan 8.270 nan 0.000 0.405 99 E N 4.337 124.538 120.200 0.002 0.000 2.183 99 E HA 0.460 4.806 4.350 -0.006 0.000 0.271 99 E C -0.582 176.023 176.600 0.008 0.000 0.919 99 E CA -0.518 55.885 56.400 0.006 0.000 0.781 99 E CB 1.443 31.145 29.700 0.003 0.000 1.140 99 E HN 0.580 nan 8.360 nan 0.000 0.402 100 I N -1.855 118.723 120.570 0.014 0.000 3.145 100 I HA 0.658 4.824 4.170 -0.006 0.000 0.313 100 I C -0.893 175.238 176.117 0.024 0.000 1.122 100 I CA -1.301 60.008 61.300 0.016 0.000 0.987 100 I CB 1.832 39.842 38.000 0.016 0.000 1.236 100 I HN 0.126 nan 8.210 nan 0.000 0.453 101 V N 3.649 123.579 119.914 0.027 0.000 2.417 101 V HA 0.486 4.602 4.120 -0.006 0.000 0.291 101 V C -0.129 175.987 176.094 0.037 0.000 1.024 101 V CA -0.353 61.971 62.300 0.039 0.000 0.861 101 V CB 1.458 33.306 31.823 0.042 0.000 0.985 101 V HN 0.472 nan 8.190 nan 0.000 0.436 102 I N 3.983 124.576 120.570 0.038 0.000 2.355 102 I HA 0.438 4.604 4.170 -0.006 0.000 0.288 102 I C 0.002 176.140 176.117 0.035 0.000 0.999 102 I CA -0.304 61.013 61.300 0.029 0.000 1.163 102 I CB 1.691 39.700 38.000 0.016 0.000 1.316 102 I HN 0.646 nan 8.210 nan 0.000 0.454 103 E N 7.495 127.718 120.200 0.038 0.000 2.092 103 E HA 0.496 4.842 4.350 -0.006 0.000 0.271 103 E C -1.108 175.514 176.600 0.036 0.000 0.919 103 E CA -0.565 55.866 56.400 0.052 0.000 0.760 103 E CB 1.069 30.807 29.700 0.062 0.000 1.106 103 E HN 0.498 nan 8.360 nan 0.000 0.408 104 I N 3.218 123.816 120.570 0.046 0.000 2.339 104 I HA 0.202 4.369 4.170 -0.006 0.000 0.290 104 I C -0.131 176.074 176.117 0.148 0.000 0.994 104 I CA -0.562 60.757 61.300 0.032 0.000 1.191 104 I CB 1.913 39.894 38.000 -0.031 0.000 1.343 104 I HN 0.352 nan 8.210 nan 0.000 0.458 105 S N 6.841 122.592 115.700 0.085 0.000 2.475 105 S HA 0.669 5.135 4.470 -0.006 0.000 0.281 105 S C -0.543 174.131 174.600 0.123 0.000 1.198 105 S CA -0.429 57.816 58.200 0.075 0.000 1.063 105 S CB 0.366 63.572 63.200 0.010 0.000 0.972 105 S HN 0.472 nan 8.310 nan 0.000 0.486 106 F N 0.448 120.370 119.950 -0.046 0.000 2.711 106 F HA 0.803 5.327 4.527 -0.006 0.000 0.313 106 F C -0.962 174.822 175.800 -0.027 0.000 1.141 106 F CA -1.127 56.846 58.000 -0.045 0.000 0.941 106 F CB 1.342 40.309 39.000 -0.056 0.000 1.349 106 F HN 0.484 nan 8.300 nan 0.000 0.464 107 E N 0.924 121.158 120.200 0.056 0.000 2.331 107 E HA 0.468 4.814 4.350 -0.006 0.000 0.275 107 E C -1.337 175.362 176.600 0.165 0.000 0.895 107 E CA -0.833 55.550 56.400 -0.028 0.000 0.753 107 E CB 2.413 32.075 29.700 -0.062 0.000 1.216 107 E HN 0.959 nan 8.360 nan 0.000 0.434 108 T N 0.583 115.233 114.554 0.160 0.000 2.816 108 T HA 0.339 4.686 4.350 -0.006 0.000 0.282 108 T C 0.396 175.145 174.700 0.081 0.000 0.993 108 T CA -0.705 61.494 62.100 0.165 0.000 0.994 108 T CB 1.512 70.499 68.868 0.198 0.000 1.025 108 T HN 0.281 nan 8.240 nan 0.000 0.529 109 S N 0.721 116.463 115.700 0.070 0.000 2.585 109 S HA 0.390 4.856 4.470 -0.006 0.000 0.277 109 S C -1.699 172.913 174.600 0.020 0.000 1.241 109 S CA -1.757 56.457 58.200 0.024 0.000 1.041 109 S CB 0.574 63.789 63.200 0.024 0.000 0.987 109 S HN 0.552 nan 8.310 nan 0.000 0.512 110 P HA -0.110 nan 4.420 nan 0.000 0.218 110 P C 0.480 177.776 177.300 -0.007 0.000 1.146 110 P CA 1.242 64.261 63.100 -0.136 0.000 0.813 110 P CB -0.019 31.564 31.700 -0.195 0.000 0.778 111 K N -1.229 119.174 120.400 0.004 0.000 2.437 111 K HA 0.165 4.481 4.320 -0.006 0.000 0.198 111 K C 0.488 177.100 176.600 0.020 0.000 1.024 111 K CA -0.235 56.057 56.287 0.010 0.000 1.148 111 K CB -0.184 32.313 32.500 -0.005 0.000 0.860 111 K HN -0.207 nan 8.250 nan 0.000 0.515 112 S N 1.707 117.440 115.700 0.055 0.000 2.784 112 S HA -0.085 4.381 4.470 -0.006 0.000 0.322 112 S C 1.134 175.720 174.600 -0.024 0.000 1.234 112 S CA 0.219 58.447 58.200 0.047 0.000 1.064 112 S CB 0.273 63.528 63.200 0.092 0.000 0.787 112 S HN 0.569 nan 8.310 nan 0.000 0.506 113 S N 4.368 120.058 115.700 -0.017 0.000 2.507 113 S HA 0.005 4.471 4.470 -0.006 0.000 0.235 113 S C 1.767 176.201 174.600 -0.277 0.000 0.988 113 S CA 0.472 58.600 58.200 -0.120 0.000 0.944 113 S CB -0.350 62.868 63.200 0.030 0.000 0.762 113 S HN 0.950 nan 8.310 nan 0.000 0.526 114 A N 0.858 123.610 122.820 -0.113 0.000 2.119 114 A HA 0.467 4.783 4.320 -0.006 0.000 0.216 114 A C 0.814 178.325 177.584 -0.121 0.000 1.152 114 A CA 0.240 52.228 52.037 -0.082 0.000 0.708 114 A CB -0.229 18.788 19.000 0.028 0.000 0.805 114 A HN 0.549 nan 8.150 nan 0.000 0.460 115 L N -0.708 120.388 121.223 -0.212 0.000 2.362 115 L HA 0.491 4.827 4.340 -0.006 0.000 0.271 115 L C -0.288 176.279 176.870 -0.505 0.000 1.002 115 L CA -0.536 54.095 54.840 -0.349 0.000 0.818 115 L CB 1.960 43.817 42.059 -0.336 0.000 1.298 115 L HN 0.253 nan 8.230 nan 0.000 0.420 116 Q N 1.454 120.801 119.800 -0.755 0.000 2.330 116 Q HA 0.360 4.697 4.340 -0.006 0.000 0.269 116 Q C -1.972 173.724 176.000 -0.508 0.000 1.022 116 Q CA -0.635 54.795 55.803 -0.623 0.000 0.796 116 Q CB 1.701 30.027 28.738 -0.687 0.000 1.271 116 Q HN 0.493 nan 8.270 nan 0.000 0.450 117 W N 5.053 126.267 121.300 -0.142 0.000 2.349 117 W HA 0.464 5.119 4.660 -0.007 0.000 0.309 117 W C -0.779 175.788 176.519 0.081 0.000 1.083 117 W CA -0.421 56.939 57.345 0.024 0.000 1.224 117 W CB 0.834 30.307 29.460 0.021 0.000 1.256 117 W HN 0.394 nan 8.180 nan 0.000 0.461 118 L N 3.889 125.332 121.223 0.367 0.000 2.317 118 L HA 0.518 4.854 4.340 -0.006 0.000 0.281 118 L C 0.927 177.952 176.870 0.259 0.000 1.024 118 L CA -0.984 54.016 54.840 0.268 0.000 0.810 118 L CB 1.404 43.604 42.059 0.235 0.000 1.240 118 L HN 0.432 nan 8.230 nan 0.000 0.427 119 T N -0.967 113.691 114.554 0.173 0.000 2.813 119 T HA 0.197 4.543 4.350 -0.006 0.000 0.297 119 T C -1.894 172.861 174.700 0.091 0.000 1.036 119 T CA -1.439 60.733 62.100 0.120 0.000 1.044 119 T CB 1.034 69.949 68.868 0.078 0.000 0.993 119 T HN 0.337 nan 8.240 nan 0.000 0.535 120 P HA -0.092 nan 4.420 nan 0.000 0.216 120 P C 1.478 178.796 177.300 0.030 0.000 1.150 120 P CA 0.929 64.047 63.100 0.031 0.000 0.843 120 P CB 0.048 31.739 31.700 -0.015 0.000 0.787 121 E N -0.455 119.761 120.200 0.027 0.000 2.268 121 E HA -0.142 4.204 4.350 -0.006 0.000 0.195 121 E C 1.762 178.382 176.600 0.033 0.000 0.995 121 E CA 0.897 57.311 56.400 0.023 0.000 0.836 121 E CB -0.523 29.187 29.700 0.016 0.000 0.763 121 E HN 0.500 nan 8.360 nan 0.000 0.491 122 Q N 0.527 120.356 119.800 0.048 0.000 2.444 122 Q HA 0.002 4.338 4.340 -0.006 0.000 0.206 122 Q C 0.746 176.762 176.000 0.027 0.000 0.948 122 Q CA 0.492 56.327 55.803 0.053 0.000 0.946 122 Q CB 0.227 29.013 28.738 0.080 0.000 1.027 122 Q HN 0.233 nan 8.270 nan 0.000 0.513 123 T N -4.438 110.131 114.554 0.025 0.000 2.910 123 T HA 0.307 4.653 4.350 -0.006 0.000 0.279 123 T C 1.092 175.798 174.700 0.009 0.000 0.989 123 T CA -0.645 61.455 62.100 0.000 0.000 0.968 123 T CB 1.650 70.555 68.868 0.062 0.000 1.135 123 T HN -0.191 nan 8.240 nan 0.000 0.562 124 S N 0.156 115.862 115.700 0.010 0.000 2.371 124 S HA 0.107 4.573 4.470 -0.006 0.000 0.224 124 S C 2.226 176.846 174.600 0.033 0.000 1.029 124 S CA 1.026 59.239 58.200 0.021 0.000 0.978 124 S CB -0.891 62.324 63.200 0.026 0.000 0.833 124 S HN 0.942 nan 8.310 nan 0.000 0.466 125 G N 0.628 109.460 108.800 0.053 0.000 2.551 125 G HA2 -0.015 3.941 3.960 -0.006 0.000 0.216 125 G HA3 -0.015 3.941 3.960 -0.006 0.000 0.216 125 G C 0.445 175.356 174.900 0.018 0.000 1.137 125 G CA 0.416 45.547 45.100 0.051 0.000 0.798 125 G HN 0.287 nan 8.290 nan 0.000 0.536 126 K N -0.754 119.655 120.400 0.014 0.000 3.547 126 K HA -0.200 4.116 4.320 -0.006 0.000 0.309 126 K C 1.022 177.586 176.600 -0.059 0.000 1.324 126 K CA 1.722 58.003 56.287 -0.011 0.000 0.988 126 K CB -1.603 30.891 32.500 -0.010 0.000 1.261 126 K HN 0.624 nan 8.250 nan 0.000 0.444 127 E N -0.456 119.674 120.200 -0.117 0.000 2.330 127 E HA 0.082 4.428 4.350 -0.006 0.000 0.200 127 E C 0.378 176.710 176.600 -0.446 0.000 0.922 127 E CA 0.123 56.339 56.400 -0.308 0.000 0.935 127 E CB 0.311 29.740 29.700 -0.451 0.000 0.917 127 E HN 0.359 nan 8.360 nan 0.000 0.491 128 H N 0.505 119.570 119.070 -0.009 0.000 2.679 128 H HA 0.323 4.875 4.556 -0.006 0.000 0.367 128 H C -2.263 173.026 175.328 -0.065 0.000 1.162 128 H CA -2.250 53.762 56.048 -0.059 0.000 1.181 128 H CB 1.554 31.282 29.762 -0.057 0.000 1.693 128 H HN -0.018 nan 8.280 nan 0.000 0.538 129 P HA 0.175 nan 4.420 nan 0.000 0.289 129 P C -1.110 176.175 177.300 -0.025 0.000 1.299 129 P CA -0.197 62.840 63.100 -0.104 0.000 0.766 129 P CB 1.536 33.008 31.700 -0.380 0.000 1.226 130 Y N -1.027 119.312 120.300 0.064 0.000 2.521 130 Y HA 0.529 5.075 4.550 -0.007 0.000 0.332 130 Y C -1.792 174.300 175.900 0.321 0.000 1.121 130 Y CA -1.015 57.199 58.100 0.191 0.000 1.037 130 Y CB 1.455 40.006 38.460 0.151 0.000 1.330 130 Y HN 0.303 nan 8.280 nan 0.000 0.452 131 L N 7.171 128.541 121.223 0.246 0.000 2.408 131 L HA 0.839 5.176 4.340 -0.006 0.000 0.268 131 L C -1.981 174.871 176.870 -0.031 0.000 0.986 131 L CA -0.783 53.989 54.840 -0.114 0.000 0.820 131 L CB 1.569 43.272 42.059 -0.593 0.000 1.303 131 L HN 0.477 nan 8.230 nan 0.000 0.411 132 F N 1.665 121.587 119.950 -0.045 0.000 2.613 132 F HA 0.899 5.422 4.527 -0.007 0.000 0.310 132 F C -0.643 175.203 175.800 0.076 0.000 1.085 132 F CA -0.547 57.485 58.000 0.054 0.000 0.945 132 F CB 1.170 40.299 39.000 0.215 0.000 1.298 132 F HN 0.612 nan 8.300 nan 0.000 0.455 133 S N 1.981 117.927 115.700 0.409 0.000 2.681 133 S HA 0.730 5.196 4.470 -0.006 0.000 0.299 133 S C -1.051 173.852 174.600 0.505 0.000 1.113 133 S CA -0.567 57.794 58.200 0.268 0.000 1.013 133 S CB 1.909 65.166 63.200 0.096 0.000 1.076 133 S HN 0.935 nan 8.310 nan 0.000 0.534 134 Q N 0.544 120.532 119.800 0.313 0.000 2.526 134 Q HA 0.328 4.664 4.340 -0.006 0.000 0.238 134 Q C -0.691 175.398 176.000 0.149 0.000 0.866 134 Q CA -0.454 55.515 55.803 0.277 0.000 0.801 134 Q CB 0.966 29.913 28.738 0.348 0.000 1.380 134 Q HN 0.914 nan 8.270 nan 0.000 0.446 135 C N 1.450 120.816 119.300 0.110 0.000 2.533 135 C HA 0.158 4.614 4.460 -0.006 0.000 0.272 135 C C 1.261 176.322 174.990 0.118 0.000 1.371 135 C CA 0.130 59.228 59.018 0.135 0.000 1.758 135 C CB -0.033 27.759 27.740 0.086 0.000 1.972 135 C HN 0.638 nan 8.230 nan 0.000 0.522 136 Q N 0.292 120.109 119.800 0.029 0.000 2.313 136 Q HA 0.348 4.685 4.340 -0.006 0.000 0.266 136 Q C 0.813 176.618 176.000 -0.325 0.000 0.989 136 Q CA 0.128 55.796 55.803 -0.224 0.000 0.890 136 Q CB 0.983 29.547 28.738 -0.290 0.000 1.200 136 Q HN 0.517 nan 8.270 nan 0.000 0.396 137 A N 4.657 127.081 122.820 -0.661 0.000 1.901 137 A HA 0.061 4.377 4.320 -0.006 0.000 0.210 137 A C 1.123 178.345 177.584 -0.605 0.000 1.208 137 A CA 0.676 51.977 52.037 -1.227 0.000 0.644 137 A CB 0.083 17.806 19.000 -2.129 0.000 0.863 137 A HN 0.815 nan 8.150 nan 0.000 0.454 138 I N -4.946 115.281 120.570 -0.572 0.000 3.061 138 I HA 0.448 4.614 4.170 -0.006 0.000 0.341 138 I C 0.163 176.046 176.117 -0.390 0.000 1.457 138 I CA -0.324 60.782 61.300 -0.323 0.000 0.921 138 I CB 0.208 38.071 38.000 -0.228 0.000 1.845 138 I HN 0.094 nan 8.210 nan 0.000 0.535 139 H N -0.321 118.725 119.070 -0.041 0.000 2.705 139 H HA 0.175 4.728 4.556 -0.006 0.000 0.269 139 H C 1.850 177.169 175.328 -0.015 0.000 0.998 139 H CA 0.135 56.171 56.048 -0.020 0.000 1.193 139 H CB 0.643 30.396 29.762 -0.015 0.000 1.485 139 H HN 0.681 nan 8.280 nan 0.000 0.521 140 C N 2.258 121.600 119.300 0.071 0.000 2.413 140 C HA -0.139 4.317 4.460 -0.006 0.000 0.277 140 C C 2.986 177.959 174.990 -0.029 0.000 1.265 140 C CA 1.199 60.224 59.018 0.012 0.000 1.752 140 C CB -0.703 27.035 27.740 -0.003 0.000 1.998 140 C HN 0.633 nan 8.230 nan 0.000 0.489 141 R N 0.979 121.467 120.500 -0.020 0.000 2.241 141 R HA -0.002 4.334 4.340 -0.006 0.000 0.224 141 R C 1.763 178.040 176.300 -0.037 0.000 1.101 141 R CA 1.649 57.720 56.100 -0.047 0.000 0.995 141 R CB -0.592 29.689 30.300 -0.031 0.000 0.870 141 R HN 0.488 nan 8.270 nan 0.000 0.463 142 A N 0.710 123.537 122.820 0.012 0.000 2.251 142 A HA 0.224 4.540 4.320 -0.006 0.000 0.209 142 A C 1.732 179.329 177.584 0.023 0.000 1.187 142 A CA 0.168 52.226 52.037 0.034 0.000 0.823 142 A CB -0.066 18.988 19.000 0.091 0.000 0.846 142 A HN 0.338 nan 8.150 nan 0.000 0.486 143 I N -1.215 119.342 120.570 -0.021 0.000 3.300 143 I HA 0.212 4.378 4.170 -0.006 0.000 0.279 143 I C -0.038 175.996 176.117 -0.138 0.000 1.172 143 I CA 0.322 61.613 61.300 -0.015 0.000 1.431 143 I CB 0.486 38.464 38.000 -0.036 0.000 1.240 143 I HN 0.366 nan 8.210 nan 0.000 0.453 144 L N -3.137 117.900 121.223 -0.310 0.000 2.622 144 L HA 0.665 5.001 4.340 -0.006 0.000 0.258 144 L C -3.219 173.378 176.870 -0.456 0.000 0.996 144 L CA -1.937 52.487 54.840 -0.692 0.000 0.858 144 L CB 0.736 42.423 42.059 -0.620 0.000 1.449 144 L HN -0.296 nan 8.230 nan 0.000 0.411 145 P HA 0.451 nan 4.420 nan 0.000 0.276 145 P C -0.936 176.242 177.300 -0.203 0.000 1.235 145 P CA -0.238 62.697 63.100 -0.275 0.000 0.772 145 P CB 0.627 32.175 31.700 -0.254 0.000 0.871 146 C N 0.719 119.940 119.300 -0.131 0.000 3.306 146 C HA 0.363 4.820 4.460 -0.006 0.000 0.335 146 C C -0.794 174.166 174.990 -0.051 0.000 1.382 146 C CA -0.963 57.999 59.018 -0.093 0.000 1.254 146 C CB 0.841 28.519 27.740 -0.103 0.000 1.555 146 C HN 0.440 nan 8.230 nan 0.000 0.463 147 Q N 1.178 120.959 119.800 -0.031 0.000 2.431 147 Q HA 0.177 4.513 4.340 -0.006 0.000 0.234 147 Q C -0.555 175.452 176.000 0.010 0.000 1.203 147 Q CA 0.355 56.153 55.803 -0.008 0.000 0.902 147 Q CB 0.225 28.960 28.738 -0.004 0.000 1.455 147 Q HN 0.607 nan 8.270 nan 0.000 0.515 148 D N 2.455 122.870 120.400 0.024 0.000 2.619 148 D HA 0.046 4.682 4.640 -0.006 0.000 0.224 148 D C -0.946 175.430 176.300 0.126 0.000 1.133 148 D CA 0.244 54.282 54.000 0.064 0.000 1.017 148 D CB 0.163 40.991 40.800 0.046 0.000 1.077 148 D HN 0.299 nan 8.370 nan 0.000 0.503 149 T N 0.823 115.442 114.554 0.109 0.000 2.993 149 T HA 0.389 4.735 4.350 -0.006 0.000 0.312 149 T C -2.442 172.283 174.700 0.041 0.000 1.115 149 T CA -1.615 60.536 62.100 0.084 0.000 1.027 149 T CB 2.000 70.888 68.868 0.033 0.000 1.116 149 T HN -0.100 nan 8.240 nan 0.000 0.464 150 P HA 0.087 nan 4.420 nan 0.000 0.245 150 P C 1.131 178.382 177.300 -0.082 0.000 1.212 150 P CA 0.235 63.303 63.100 -0.052 0.000 0.774 150 P CB -0.088 31.446 31.700 -0.276 0.000 0.999 151 S N -1.718 113.934 115.700 -0.080 0.000 2.561 151 S HA 0.071 4.537 4.470 -0.006 0.000 0.225 151 S C 0.751 175.333 174.600 -0.030 0.000 0.977 151 S CA -0.034 58.130 58.200 -0.060 0.000 0.926 151 S CB -0.664 62.507 63.200 -0.048 0.000 0.769 151 S HN -0.077 nan 8.310 nan 0.000 0.533 152 V N 1.784 121.687 119.914 -0.019 0.000 2.495 152 V HA 0.486 4.602 4.120 -0.006 0.000 0.298 152 V C -0.476 175.614 176.094 -0.007 0.000 1.031 152 V CA -0.777 61.519 62.300 -0.008 0.000 0.871 152 V CB 1.874 33.696 31.823 -0.002 0.000 0.988 152 V HN 0.253 nan 8.190 nan 0.000 0.432 153 K N 5.511 125.913 120.400 0.002 0.000 2.324 153 K HA 0.830 5.146 4.320 -0.006 0.000 0.253 153 K C -1.290 175.324 176.600 0.023 0.000 0.932 153 K CA -0.675 55.619 56.287 0.011 0.000 0.799 153 K CB 2.497 35.013 32.500 0.028 0.000 1.154 153 K HN 0.637 nan 8.250 nan 0.000 0.425 154 L N -1.320 119.922 121.223 0.032 0.000 2.393 154 L HA 0.631 4.967 4.340 -0.006 0.000 0.260 154 L C -0.002 176.915 176.870 0.079 0.000 1.002 154 L CA -0.940 53.929 54.840 0.048 0.000 0.818 154 L CB 1.799 43.873 42.059 0.024 0.000 1.369 154 L HN 0.601 nan 8.230 nan 0.000 0.412 155 T N -1.272 113.347 114.554 0.109 0.000 2.847 155 T HA 0.683 5.030 4.350 -0.006 0.000 0.279 155 T C -0.625 174.081 174.700 0.009 0.000 0.984 155 T CA -0.299 61.878 62.100 0.128 0.000 0.988 155 T CB 1.186 70.187 68.868 0.222 0.000 1.040 155 T HN 0.897 nan 8.240 nan 0.000 0.528 156 Y N -1.602 118.611 120.300 -0.145 0.000 2.581 156 Y HA 0.692 5.238 4.550 -0.006 0.000 0.337 156 Y C -0.875 175.018 175.900 -0.013 0.000 1.108 156 Y CA -1.145 56.745 58.100 -0.349 0.000 1.033 156 Y CB 1.120 39.439 38.460 -0.234 0.000 1.318 156 Y HN 1.031 nan 8.280 nan 0.000 0.459 157 T N 0.366 115.080 114.554 0.266 0.000 2.906 157 T HA 0.981 5.327 4.350 -0.006 0.000 0.295 157 T C -0.830 174.110 174.700 0.401 0.000 1.061 157 T CA -0.348 61.989 62.100 0.394 0.000 1.000 157 T CB 1.700 70.897 68.868 0.548 0.000 1.103 157 T HN 1.643 nan 8.240 nan 0.000 0.486 158 A N 1.435 124.466 122.820 0.353 0.000 2.594 158 A HA 0.767 5.083 4.320 -0.006 0.000 0.295 158 A C -1.364 176.373 177.584 0.254 0.000 1.071 158 A CA -1.023 51.137 52.037 0.206 0.000 0.685 158 A CB 1.488 20.674 19.000 0.311 0.000 1.285 158 A HN 0.865 nan 8.150 nan 0.000 0.405 159 E N 0.608 120.882 120.200 0.124 0.000 2.241 159 E HA 0.538 4.884 4.350 -0.006 0.000 0.263 159 E C -1.488 175.198 176.600 0.143 0.000 0.882 159 E CA -0.731 55.758 56.400 0.149 0.000 0.769 159 E CB 2.470 32.241 29.700 0.117 0.000 1.185 159 E HN 0.328 nan 8.360 nan 0.000 0.415 160 V N 2.151 122.196 119.914 0.218 0.000 2.407 160 V HA 0.296 4.412 4.120 -0.006 0.000 0.291 160 V C -0.232 175.977 176.094 0.192 0.000 1.018 160 V CA -0.740 61.680 62.300 0.201 0.000 0.842 160 V CB 1.697 33.684 31.823 0.273 0.000 0.996 160 V HN 0.638 nan 8.190 nan 0.000 0.426 161 S N 4.752 120.524 115.700 0.119 0.000 2.475 161 S HA 0.758 5.224 4.470 -0.006 0.000 0.281 161 S C -0.472 174.208 174.600 0.134 0.000 1.198 161 S CA -0.384 57.881 58.200 0.107 0.000 1.063 161 S CB 0.969 64.204 63.200 0.059 0.000 0.972 161 S HN 1.102 nan 8.310 nan 0.000 0.486 162 V N 2.429 122.450 119.914 0.179 0.000 3.078 162 V HA 0.755 4.871 4.120 -0.006 0.000 0.311 162 V C -3.038 173.175 176.094 0.198 0.000 1.138 162 V CA -2.934 59.496 62.300 0.217 0.000 1.007 162 V CB 1.127 33.110 31.823 0.266 0.000 1.045 162 V HN 0.615 nan 8.190 nan 0.000 0.432 163 P HA 0.066 nan 4.420 nan 0.000 0.263 163 P C 0.571 177.942 177.300 0.118 0.000 1.175 163 P CA 0.247 63.440 63.100 0.154 0.000 0.761 163 P CB 0.341 32.134 31.700 0.156 0.000 0.794 164 K N 4.083 124.532 120.400 0.082 0.000 2.283 164 K HA -0.149 4.167 4.320 -0.006 0.000 0.202 164 K C 0.967 177.599 176.600 0.054 0.000 1.048 164 K CA 1.184 57.511 56.287 0.066 0.000 0.948 164 K CB -0.189 32.333 32.500 0.036 0.000 0.742 164 K HN 0.365 nan 8.250 nan 0.000 0.458 165 E N 1.443 121.649 120.200 0.011 0.000 2.482 165 E HA -0.013 4.333 4.350 -0.006 0.000 0.196 165 E C 0.699 177.210 176.600 -0.149 0.000 1.047 165 E CA 0.292 56.648 56.400 -0.074 0.000 0.869 165 E CB -0.245 29.381 29.700 -0.123 0.000 0.836 165 E HN 0.397 nan 8.360 nan 0.000 0.520 166 L N 0.438 121.628 121.223 -0.054 0.000 2.331 166 L HA 0.506 4.842 4.340 -0.006 0.000 0.268 166 L C -0.236 176.664 176.870 0.050 0.000 1.015 166 L CA -1.333 53.472 54.840 -0.058 0.000 0.807 166 L CB 1.958 43.988 42.059 -0.048 0.000 1.293 166 L HN -0.248 nan 8.230 nan 0.000 0.451 167 V N 0.548 120.407 119.914 -0.091 0.000 2.540 167 V HA 0.658 4.774 4.120 -0.006 0.000 0.302 167 V C -0.034 175.757 176.094 -0.506 0.000 1.035 167 V CA -0.603 61.492 62.300 -0.342 0.000 0.873 167 V CB 1.645 33.348 31.823 -0.200 0.000 0.992 167 V HN 0.843 nan 8.190 nan 0.000 0.428 168 A N 5.838 128.120 122.820 -0.896 0.000 2.312 168 A HA 0.946 5.263 4.320 -0.006 0.000 0.326 168 A C -0.869 176.509 177.584 -0.344 0.000 1.172 168 A CA -0.445 51.325 52.037 -0.445 0.000 0.821 168 A CB 0.733 19.676 19.000 -0.095 0.000 1.166 168 A HN 0.789 nan 8.150 nan 0.000 0.493 169 L N 1.709 122.719 121.223 -0.356 0.000 2.371 169 L HA 0.695 5.031 4.340 -0.006 0.000 0.262 169 L C -0.261 176.257 176.870 -0.586 0.000 1.006 169 L CA -0.396 54.201 54.840 -0.404 0.000 0.818 169 L CB 2.244 43.964 42.059 -0.564 0.000 1.354 169 L HN 0.744 nan 8.230 nan 0.000 0.415 170 M N -0.067 119.078 119.600 -0.757 0.000 2.704 170 M HA 0.316 4.792 4.480 -0.006 0.000 0.284 170 M C -0.207 175.951 176.300 -0.236 0.000 1.275 170 M CA -0.737 54.224 55.300 -0.565 0.000 0.811 170 M CB 2.385 34.467 32.600 -0.863 0.000 1.741 170 M HN 0.546 nan 8.290 nan 0.000 0.458 171 S N 0.410 116.049 115.700 -0.101 0.000 4.175 171 S HA 0.649 5.115 4.470 -0.006 0.000 0.193 171 S C -0.332 174.260 174.600 -0.013 0.000 1.373 171 S CA -0.340 57.823 58.200 -0.061 0.000 0.908 171 S CB -1.011 62.132 63.200 -0.095 0.000 1.547 171 S HN 0.741 nan 8.310 nan 0.000 0.440 172 A N 2.052 124.853 122.820 -0.032 0.000 2.544 172 A HA 0.601 4.917 4.320 -0.006 0.000 0.291 172 A C -1.062 176.579 177.584 0.096 0.000 1.055 172 A CA -0.935 51.078 52.037 -0.040 0.000 0.651 172 A CB 0.496 19.397 19.000 -0.166 0.000 1.296 172 A HN 0.386 nan 8.150 nan 0.000 0.431 173 I N 1.354 121.985 120.570 0.102 0.000 2.474 173 I HA 0.255 4.422 4.170 -0.006 0.000 0.287 173 I C 0.820 177.050 176.117 0.189 0.000 1.048 173 I CA -0.053 61.331 61.300 0.139 0.000 1.383 173 I CB 0.787 38.843 38.000 0.094 0.000 1.412 173 I HN 0.656 nan 8.210 nan 0.000 0.531 174 R N 3.698 124.308 120.500 0.183 0.000 2.489 174 R HA 0.035 4.371 4.340 -0.006 0.000 0.287 174 R C -0.234 176.063 176.300 -0.005 0.000 1.053 174 R CA 0.023 56.173 56.100 0.082 0.000 1.036 174 R CB 0.456 30.823 30.300 0.110 0.000 0.966 174 R HN 0.443 nan 8.270 nan 0.000 0.432 175 D N 1.646 121.972 120.400 -0.125 0.000 2.788 175 D HA 0.219 4.856 4.640 -0.006 0.000 0.289 175 D C 0.028 176.270 176.300 -0.097 0.000 1.340 175 D CA 0.440 54.395 54.000 -0.074 0.000 0.831 175 D CB 0.395 41.166 40.800 -0.048 0.000 1.103 175 D HN 0.784 nan 8.370 nan 0.000 0.476 176 G N 0.993 109.736 108.800 -0.095 0.000 2.661 176 G HA2 0.022 3.978 3.960 -0.006 0.000 0.685 176 G HA3 0.022 3.978 3.960 -0.006 0.000 0.685 176 G C -0.845 173.970 174.900 -0.141 0.000 1.298 176 G CA -0.396 44.656 45.100 -0.081 0.000 0.855 176 G HN 0.356 nan 8.290 nan 0.000 0.560 177 E N -1.757 118.347 120.200 -0.161 0.000 2.366 177 E HA 0.800 5.146 4.350 -0.006 0.000 0.278 177 E C -0.388 176.073 176.600 -0.232 0.000 0.923 177 E CA -0.454 55.755 56.400 -0.320 0.000 0.761 177 E CB 2.287 31.675 29.700 -0.521 0.000 1.231 177 E HN 1.411 nan 8.360 nan 0.000 0.443 178 T N -1.178 113.229 114.554 -0.245 0.000 2.843 178 T HA 0.566 4.912 4.350 -0.006 0.000 0.302 178 T C -2.906 171.706 174.700 -0.146 0.000 1.232 178 T CA -2.226 59.783 62.100 -0.151 0.000 1.009 178 T CB 1.313 70.124 68.868 -0.095 0.000 1.254 178 T HN 0.238 nan 8.240 nan 0.000 0.504 179 P HA 0.235 nan 4.420 nan 0.000 0.269 179 P C -0.719 176.550 177.300 -0.051 0.000 1.215 179 P CA -0.140 62.920 63.100 -0.066 0.000 0.780 179 P CB 0.305 31.981 31.700 -0.040 0.000 0.898 180 D N 2.892 123.271 120.400 -0.034 0.000 2.325 180 D HA 0.093 4.729 4.640 -0.006 0.000 0.251 180 D C -1.568 174.727 176.300 -0.009 0.000 1.196 180 D CA -2.047 51.943 54.000 -0.017 0.000 0.866 180 D CB 0.610 41.410 40.800 -0.001 0.000 1.101 180 D HN 0.096 nan 8.370 nan 0.000 0.476 181 P HA -0.095 nan 4.420 nan 0.000 0.218 181 P C 0.599 177.900 177.300 0.001 0.000 1.148 181 P CA 1.023 64.121 63.100 -0.004 0.000 0.822 181 P CB 0.322 32.020 31.700 -0.003 0.000 0.784 182 E N -1.426 118.776 120.200 0.003 0.000 2.481 182 E HA -0.021 4.325 4.350 -0.006 0.000 0.195 182 E C 0.041 176.646 176.600 0.007 0.000 1.047 182 E CA 0.372 56.775 56.400 0.005 0.000 0.867 182 E CB 0.027 29.730 29.700 0.005 0.000 0.858 182 E HN 0.135 nan 8.360 nan 0.000 0.513 183 D N -0.993 119.412 120.400 0.008 0.000 2.266 183 D HA 0.063 4.699 4.640 -0.006 0.000 0.218 183 D C -2.477 173.831 176.300 0.014 0.000 1.311 183 D CA -1.409 52.599 54.000 0.013 0.000 0.918 183 D CB 1.095 41.907 40.800 0.020 0.000 1.530 183 D HN -0.257 nan 8.370 nan 0.000 0.514 184 P HA -0.055 nan 4.420 nan 0.000 0.228 184 P C 1.129 178.438 177.300 0.016 0.000 1.151 184 P CA 0.720 63.825 63.100 0.009 0.000 0.770 184 P CB 0.182 31.886 31.700 0.008 0.000 0.786 185 S N -1.962 113.753 115.700 0.024 0.000 2.660 185 S HA 0.115 4.581 4.470 -0.006 0.000 0.223 185 S C 0.767 175.393 174.600 0.044 0.000 0.963 185 S CA -0.126 58.095 58.200 0.035 0.000 0.932 185 S CB -0.440 62.785 63.200 0.041 0.000 0.775 185 S HN 0.047 nan 8.310 nan 0.000 0.531 186 R N -0.100 120.421 120.500 0.034 0.000 2.867 186 R HA 0.624 4.960 4.340 -0.006 0.000 0.268 186 R C -1.112 175.195 176.300 0.012 0.000 1.014 186 R CA -0.829 55.297 56.100 0.044 0.000 0.946 186 R CB 1.571 31.903 30.300 0.052 0.000 1.208 186 R HN 0.087 nan 8.270 nan 0.000 0.477 187 K N 1.186 121.593 120.400 0.013 0.000 2.318 187 K HA 0.522 4.838 4.320 -0.006 0.000 0.249 187 K C -0.851 175.697 176.600 -0.087 0.000 0.942 187 K CA -0.640 55.592 56.287 -0.092 0.000 0.808 187 K CB 1.986 34.373 32.500 -0.187 0.000 1.189 187 K HN 0.376 nan 8.250 nan 0.000 0.428 188 I N 3.099 123.565 120.570 -0.172 0.000 2.339 188 I HA 0.259 4.425 4.170 -0.006 0.000 0.290 188 I C -0.984 174.983 176.117 -0.249 0.000 0.994 188 I CA -0.748 60.492 61.300 -0.099 0.000 1.191 188 I CB 0.708 38.680 38.000 -0.047 0.000 1.343 188 I HN 0.436 nan 8.210 nan 0.000 0.458 189 Y N 5.646 125.926 120.300 -0.033 0.000 2.342 189 Y HA 0.462 5.008 4.550 -0.006 0.000 0.334 189 Y C 0.098 175.788 175.900 -0.351 0.000 1.067 189 Y CA -0.516 57.466 58.100 -0.197 0.000 1.128 189 Y CB 1.461 39.854 38.460 -0.113 0.000 1.200 189 Y HN 0.375 nan 8.280 nan 0.000 0.464 190 K N 3.163 123.286 120.400 -0.461 0.000 2.267 190 K HA 0.700 5.016 4.320 -0.006 0.000 0.246 190 K C -1.708 174.434 176.600 -0.762 0.000 0.954 190 K CA -0.776 55.286 56.287 -0.374 0.000 0.824 190 K CB 1.826 34.244 32.500 -0.137 0.000 1.167 190 K HN 0.424 nan 8.250 nan 0.000 0.431 191 F N 1.179 121.188 119.950 0.100 0.000 2.619 191 F HA 0.513 5.036 4.527 -0.006 0.000 0.308 191 F C -0.665 175.139 175.800 0.007 0.000 1.097 191 F CA -0.966 57.066 58.000 0.053 0.000 0.953 191 F CB 1.525 40.564 39.000 0.066 0.000 1.287 191 F HN 0.318 nan 8.300 nan 0.000 0.446 192 I N 2.268 122.911 120.570 0.121 0.000 2.499 192 I HA 0.509 4.675 4.170 -0.006 0.000 0.288 192 I C -1.501 174.530 176.117 -0.142 0.000 1.048 192 I CA -0.499 60.797 61.300 -0.007 0.000 1.062 192 I CB 1.616 39.634 38.000 0.029 0.000 1.238 192 I HN 0.618 nan 8.210 nan 0.000 0.426 193 Q N 6.910 126.504 119.800 -0.344 0.000 2.413 193 Q HA 0.310 4.646 4.340 -0.006 0.000 0.258 193 Q C -0.045 175.877 176.000 -0.130 0.000 1.037 193 Q CA -0.450 55.162 55.803 -0.319 0.000 0.764 193 Q CB 1.233 29.552 28.738 -0.699 0.000 1.217 193 Q HN 0.732 nan 8.270 nan 0.000 0.490 194 K N 1.552 121.915 120.400 -0.062 0.000 2.426 194 K HA 0.171 4.487 4.320 -0.006 0.000 0.193 194 K C -0.276 176.273 176.600 -0.085 0.000 1.028 194 K CA 0.096 56.352 56.287 -0.050 0.000 1.047 194 K CB 0.525 32.989 32.500 -0.061 0.000 0.821 194 K HN 0.288 nan 8.250 nan 0.000 0.513 195 V N 3.786 123.649 119.914 -0.085 0.000 2.407 195 V HA 0.251 4.368 4.120 -0.006 0.000 0.278 195 V C -2.412 173.685 176.094 0.006 0.000 1.037 195 V CA -2.379 59.831 62.300 -0.150 0.000 0.900 195 V CB 1.148 32.703 31.823 -0.447 0.000 0.983 195 V HN 0.127 nan 8.190 nan 0.000 0.459 196 P HA 0.323 nan 4.420 nan 0.000 0.268 196 P C -0.634 176.747 177.300 0.135 0.000 1.204 196 P CA 0.178 63.315 63.100 0.063 0.000 0.768 196 P CB 0.365 32.081 31.700 0.026 0.000 0.842 197 I N 0.382 121.019 120.570 0.112 0.000 2.865 197 I HA 0.704 4.870 4.170 -0.006 0.000 0.302 197 I C -2.817 173.277 176.117 -0.038 0.000 1.140 197 I CA -3.419 57.923 61.300 0.070 0.000 1.021 197 I CB 2.722 40.770 38.000 0.080 0.000 1.233 197 I HN 0.073 nan 8.210 nan 0.000 0.427 198 P HA 0.068 nan 4.420 nan 0.000 0.274 198 P C 0.809 177.968 177.300 -0.236 0.000 1.231 198 P CA -0.343 62.647 63.100 -0.184 0.000 0.790 198 P CB 1.222 32.767 31.700 -0.259 0.000 0.951 199 C N 0.642 119.885 119.300 -0.095 0.000 2.432 199 C HA -0.098 4.358 4.460 -0.006 0.000 0.282 199 C C 2.618 177.574 174.990 -0.057 0.000 1.388 199 C CA 0.344 59.310 59.018 -0.087 0.000 1.777 199 C CB -2.573 25.139 27.740 -0.047 0.000 1.882 199 C HN 0.632 nan 8.230 nan 0.000 0.520 200 Y N 1.014 121.342 120.300 0.046 0.000 2.569 200 Y HA 0.200 4.746 4.550 -0.005 0.000 0.293 200 Y C 1.793 177.684 175.900 -0.015 0.000 1.144 200 Y CA 0.643 58.779 58.100 0.060 0.000 1.321 200 Y CB -0.944 37.649 38.460 0.222 0.000 0.982 200 Y HN 0.280 nan 8.280 nan 0.000 0.558 201 L N 0.774 121.767 121.223 -0.383 0.000 2.592 201 L HA 0.205 4.541 4.340 -0.006 0.000 0.227 201 L C 0.405 177.153 176.870 -0.204 0.000 1.127 201 L CA -0.148 54.503 54.840 -0.315 0.000 0.884 201 L CB -0.094 41.704 42.059 -0.435 0.000 1.065 201 L HN 0.164 nan 8.230 nan 0.000 0.457 202 I N 0.965 121.416 120.570 -0.199 0.000 2.618 202 I HA 0.169 4.335 4.170 -0.006 0.000 0.284 202 I C 0.436 176.422 176.117 -0.218 0.000 1.146 202 I CA 0.203 61.343 61.300 -0.266 0.000 1.425 202 I CB 0.738 38.505 38.000 -0.388 0.000 1.383 202 I HN 0.039 nan 8.210 nan 0.000 0.562 203 A N 6.977 129.666 122.820 -0.218 0.000 2.549 203 A HA 0.860 5.176 4.320 -0.006 0.000 0.297 203 A C -1.646 175.870 177.584 -0.114 0.000 1.061 203 A CA -0.477 51.442 52.037 -0.197 0.000 0.690 203 A CB 1.810 20.535 19.000 -0.459 0.000 1.287 203 A HN 0.551 nan 8.150 nan 0.000 0.402 204 L N 1.611 122.837 121.223 0.005 0.000 2.482 204 L HA 0.826 5.162 4.340 -0.006 0.000 0.263 204 L C -1.554 175.342 176.870 0.042 0.000 0.957 204 L CA -0.523 54.280 54.840 -0.062 0.000 0.836 204 L CB 1.977 43.954 42.059 -0.136 0.000 1.324 204 L HN 1.094 nan 8.230 nan 0.000 0.406 205 V N 5.552 125.412 119.914 -0.090 0.000 2.735 205 V HA 0.879 4.995 4.120 -0.006 0.000 0.310 205 V C -1.530 174.381 176.094 -0.305 0.000 1.061 205 V CA -0.341 61.838 62.300 -0.202 0.000 0.913 205 V CB 2.370 33.980 31.823 -0.354 0.000 1.005 205 V HN 0.609 nan 8.190 nan 0.000 0.428 206 V N 5.779 125.485 119.914 -0.346 0.000 2.623 206 V HA 1.018 5.134 4.120 -0.006 0.000 0.304 206 V C 0.358 176.220 176.094 -0.387 0.000 1.054 206 V CA 0.471 62.617 62.300 -0.256 0.000 0.882 206 V CB 1.105 32.922 31.823 -0.009 0.000 1.002 206 V HN 1.360 nan 8.190 nan 0.000 0.424 207 G N 2.722 111.295 108.800 -0.379 0.000 2.430 207 G HA2 0.608 4.565 3.960 -0.006 0.000 0.300 207 G HA3 0.608 4.565 3.960 -0.006 0.000 0.300 207 G C -0.993 173.821 174.900 -0.144 0.000 1.330 207 G CA -0.074 44.823 45.100 -0.339 0.000 0.813 207 G HN 1.072 nan 8.290 nan 0.000 0.487 208 A N 0.468 123.285 122.820 -0.005 0.000 2.915 208 A HA 0.634 4.951 4.320 -0.006 0.000 0.292 208 A C 0.140 177.785 177.584 0.102 0.000 1.632 208 A CA -0.032 52.017 52.037 0.019 0.000 1.337 208 A CB -1.005 18.054 19.000 0.098 0.000 1.111 208 A HN 0.520 nan 8.150 nan 0.000 0.569 209 L N 1.597 122.876 121.223 0.094 0.000 2.322 209 L HA 0.514 4.850 4.340 -0.006 0.000 0.279 209 L C 0.181 177.208 176.870 0.261 0.000 1.036 209 L CA -0.515 54.447 54.840 0.203 0.000 0.807 209 L CB 1.369 43.554 42.059 0.209 0.000 1.226 209 L HN 0.511 nan 8.230 nan 0.000 0.433 210 E N 1.230 121.567 120.200 0.229 0.000 2.336 210 E HA 0.581 4.927 4.350 -0.006 0.000 0.267 210 E C -1.179 175.353 176.600 -0.113 0.000 0.906 210 E CA -0.539 55.909 56.400 0.081 0.000 0.781 210 E CB 2.457 32.179 29.700 0.036 0.000 1.261 210 E HN 0.596 nan 8.360 nan 0.000 0.436 211 S N 0.878 116.323 115.700 -0.424 0.000 2.570 211 S HA 0.756 5.222 4.470 -0.006 0.000 0.286 211 S C -0.532 173.811 174.600 -0.428 0.000 1.099 211 S CA -0.987 56.731 58.200 -0.803 0.000 0.913 211 S CB 2.656 64.791 63.200 -1.776 0.000 1.085 211 S HN 0.514 nan 8.310 nan 0.000 0.480 212 R N 0.923 121.212 120.500 -0.351 0.000 2.574 212 R HA 0.382 4.718 4.340 -0.006 0.000 0.288 212 R C -1.141 175.072 176.300 -0.146 0.000 1.004 212 R CA -0.447 55.543 56.100 -0.184 0.000 0.895 212 R CB 1.809 32.054 30.300 -0.091 0.000 1.191 212 R HN 0.875 nan 8.270 nan 0.000 0.444 213 Q N 4.119 123.863 119.800 -0.094 0.000 2.304 213 Q HA 0.214 4.550 4.340 -0.006 0.000 0.260 213 Q C 0.399 176.399 176.000 -0.001 0.000 0.965 213 Q CA 0.089 55.867 55.803 -0.042 0.000 0.898 213 Q CB 0.817 29.543 28.738 -0.021 0.000 1.196 213 Q HN 0.775 nan 8.270 nan 0.000 0.402 214 I N 0.056 120.643 120.570 0.028 0.000 4.338 214 I HA 0.604 4.770 4.170 -0.006 0.000 0.329 214 I C 0.312 176.464 176.117 0.060 0.000 1.378 214 I CA -0.290 61.041 61.300 0.051 0.000 1.170 214 I CB 1.084 39.132 38.000 0.080 0.000 1.206 214 I HN 0.527 nan 8.210 nan 0.000 0.432 215 G N 1.332 110.168 108.800 0.060 0.000 2.550 215 G HA2 0.394 4.350 3.960 -0.006 0.000 0.293 215 G HA3 0.394 4.350 3.960 -0.006 0.000 0.293 215 G C -2.733 172.204 174.900 0.061 0.000 1.402 215 G CA -0.408 44.728 45.100 0.060 0.000 0.784 215 G HN -0.240 nan 8.290 nan 0.000 0.482 216 P HA -0.028 nan 4.420 nan 0.000 0.222 216 P C 0.816 178.164 177.300 0.081 0.000 1.147 216 P CA 0.871 64.008 63.100 0.061 0.000 0.790 216 P CB 0.212 31.945 31.700 0.055 0.000 0.780 217 R N -2.094 118.463 120.500 0.096 0.000 2.616 217 R HA 0.375 4.711 4.340 -0.006 0.000 0.427 217 R C -0.676 175.721 176.300 0.162 0.000 1.030 217 R CA -0.319 55.861 56.100 0.132 0.000 1.133 217 R CB -0.129 30.257 30.300 0.144 0.000 1.444 217 R HN -0.194 nan 8.270 nan 0.000 0.578 218 T N 1.990 116.627 114.554 0.138 0.000 3.011 218 T HA 0.430 4.776 4.350 -0.006 0.000 0.303 218 T C -0.698 174.060 174.700 0.097 0.000 0.997 218 T CA -0.550 61.643 62.100 0.154 0.000 1.007 218 T CB 1.955 70.939 68.868 0.192 0.000 1.017 218 T HN 0.091 nan 8.240 nan 0.000 0.443 219 L N 2.602 123.875 121.223 0.084 0.000 2.325 219 L HA 0.722 5.059 4.340 -0.006 0.000 0.278 219 L C -0.200 176.655 176.870 -0.026 0.000 1.023 219 L CA -1.305 53.504 54.840 -0.052 0.000 0.811 219 L CB 1.661 43.597 42.059 -0.204 0.000 1.249 219 L HN 0.309 nan 8.230 nan 0.000 0.431 220 V N 0.898 120.765 119.914 -0.078 0.000 2.481 220 V HA 0.327 4.444 4.120 -0.006 0.000 0.286 220 V C -0.894 175.123 176.094 -0.129 0.000 1.042 220 V CA -0.346 61.966 62.300 0.020 0.000 0.928 220 V CB 1.432 33.333 31.823 0.130 0.000 0.986 220 V HN 0.583 nan 8.190 nan 0.000 0.462 221 W N 2.852 124.163 121.300 0.019 0.000 2.702 221 W HA 0.737 5.393 4.660 -0.006 0.000 0.331 221 W C 0.166 176.685 176.519 -0.001 0.000 1.049 221 W CA -0.128 57.217 57.345 -0.000 0.000 1.230 221 W CB 2.070 31.505 29.460 -0.042 0.000 1.408 221 W HN 0.734 nan 8.180 nan 0.000 0.492 222 S N -0.223 115.628 115.700 0.250 0.000 2.655 222 S HA 0.395 4.862 4.470 -0.006 0.000 0.266 222 S C -0.946 173.760 174.600 0.177 0.000 1.149 222 S CA -1.308 56.998 58.200 0.178 0.000 0.818 222 S CB 1.218 64.492 63.200 0.123 0.000 1.130 222 S HN 0.480 nan 8.310 nan 0.000 0.476 223 E N 0.760 121.056 120.200 0.160 0.000 2.409 223 E HA 0.155 4.501 4.350 -0.006 0.000 0.257 223 E C 0.796 177.454 176.600 0.097 0.000 1.150 223 E CA -0.352 56.133 56.400 0.142 0.000 0.942 223 E CB 0.505 30.284 29.700 0.130 0.000 0.979 223 E HN 0.652 nan 8.360 nan 0.000 0.447 224 K N 1.424 121.876 120.400 0.086 0.000 2.103 224 K HA -0.187 4.129 4.320 -0.006 0.000 0.207 224 K C 1.446 178.074 176.600 0.045 0.000 1.048 224 K CA 1.526 57.849 56.287 0.060 0.000 0.930 224 K CB 0.144 32.678 32.500 0.057 0.000 0.716 224 K HN 0.397 nan 8.250 nan 0.000 0.444 225 E N 0.222 120.450 120.200 0.046 0.000 2.409 225 E HA -0.173 4.173 4.350 -0.006 0.000 0.198 225 E C 1.111 177.727 176.600 0.027 0.000 1.024 225 E CA 0.958 57.377 56.400 0.031 0.000 0.861 225 E CB -0.024 29.692 29.700 0.027 0.000 0.788 225 E HN 0.371 nan 8.360 nan 0.000 0.521 226 Q N -0.131 119.692 119.800 0.038 0.000 2.281 226 Q HA 0.179 4.515 4.340 -0.006 0.000 0.215 226 Q C 1.979 178.005 176.000 0.042 0.000 0.867 226 Q CA 0.084 55.910 55.803 0.038 0.000 0.940 226 Q CB 0.596 29.364 28.738 0.050 0.000 1.111 226 Q HN 0.086 nan 8.270 nan 0.000 0.513 227 V N 0.830 120.767 119.914 0.039 0.000 2.255 227 V HA -0.315 3.801 4.120 -0.006 0.000 0.247 227 V C 2.173 178.281 176.094 0.024 0.000 1.051 227 V CA 2.363 64.681 62.300 0.030 0.000 1.018 227 V CB -0.410 31.419 31.823 0.009 0.000 0.641 227 V HN 0.474 nan 8.190 nan 0.000 0.445 228 E N 0.229 120.438 120.200 0.014 0.000 2.051 228 E HA -0.299 4.047 4.350 -0.006 0.000 0.192 228 E C 2.347 178.957 176.600 0.016 0.000 0.991 228 E CA 1.776 58.182 56.400 0.012 0.000 0.799 228 E CB -0.119 29.579 29.700 -0.003 0.000 0.748 228 E HN 0.560 nan 8.360 nan 0.000 0.449 229 K N -0.042 120.358 120.400 -0.001 0.000 2.057 229 K HA -0.105 4.211 4.320 -0.006 0.000 0.207 229 K C 2.216 178.786 176.600 -0.049 0.000 1.049 229 K CA 1.611 57.889 56.287 -0.017 0.000 0.931 229 K CB 0.012 32.496 32.500 -0.027 0.000 0.714 229 K HN -0.002 nan 8.250 nan 0.000 0.440 230 S N 0.492 116.168 115.700 -0.040 0.000 2.368 230 S HA -0.100 4.366 4.470 -0.006 0.000 0.224 230 S C 2.017 176.579 174.600 -0.062 0.000 1.029 230 S CA 1.022 59.164 58.200 -0.096 0.000 0.988 230 S CB -0.204 63.095 63.200 0.165 0.000 0.838 230 S HN 0.505 nan 8.310 nan 0.000 0.462 231 A N 0.533 123.379 122.820 0.042 0.000 1.940 231 A HA -0.143 4.173 4.320 -0.006 0.000 0.219 231 A C 1.974 179.591 177.584 0.055 0.000 1.176 231 A CA 1.605 53.686 52.037 0.072 0.000 0.631 231 A CB -0.862 18.174 19.000 0.061 0.000 0.814 231 A HN 0.598 nan 8.150 nan 0.000 0.446 232 Y N 0.180 120.434 120.300 -0.077 0.000 2.220 232 Y HA -0.085 4.461 4.550 -0.006 0.000 0.291 232 Y C 2.314 178.132 175.900 -0.137 0.000 1.129 232 Y CA 2.032 60.087 58.100 -0.076 0.000 1.161 232 Y CB -0.230 38.187 38.460 -0.073 0.000 0.997 232 Y HN 0.385 nan 8.280 nan 0.000 0.522 233 E N -0.175 119.893 120.200 -0.221 0.000 2.118 233 E HA -0.179 4.167 4.350 -0.006 0.000 0.195 233 E C 0.767 177.092 176.600 -0.459 0.000 0.992 233 E CA 1.617 57.720 56.400 -0.495 0.000 0.804 233 E CB -0.334 28.811 29.700 -0.925 0.000 0.741 233 E HN 0.459 nan 8.360 nan 0.000 0.458 234 F N -0.400 119.561 119.950 0.020 0.000 2.708 234 F HA 0.249 4.772 4.527 -0.006 0.000 0.300 234 F C 1.721 177.532 175.800 0.018 0.000 1.118 234 F CA 0.151 58.179 58.000 0.046 0.000 1.307 234 F CB -0.251 38.802 39.000 0.089 0.000 0.986 234 F HN -0.018 nan 8.300 nan 0.000 0.522 235 S N -0.749 114.972 115.700 0.034 0.000 2.469 235 S HA -0.179 4.287 4.470 -0.006 0.000 0.238 235 S C 1.403 176.021 174.600 0.030 0.000 0.998 235 S CA 1.025 59.227 58.200 0.004 0.000 0.957 235 S CB -0.465 62.664 63.200 -0.118 0.000 0.764 235 S HN 0.518 nan 8.310 nan 0.000 0.514 236 E N 0.920 121.154 120.200 0.057 0.000 2.516 236 E HA 0.002 4.348 4.350 -0.006 0.000 0.199 236 E C 1.521 178.165 176.600 0.073 0.000 1.069 236 E CA 0.764 57.202 56.400 0.064 0.000 0.876 236 E CB -0.331 29.429 29.700 0.101 0.000 0.843 236 E HN 0.557 nan 8.360 nan 0.000 0.530 237 T N 1.120 115.740 114.554 0.110 0.000 2.684 237 T HA -0.234 4.112 4.350 -0.006 0.000 0.267 237 T C 1.816 176.531 174.700 0.024 0.000 1.036 237 T CA 1.734 63.893 62.100 0.098 0.000 1.148 237 T CB -0.150 68.829 68.868 0.185 0.000 0.863 237 T HN 0.188 nan 8.240 nan 0.000 0.436 238 E N 1.586 121.807 120.200 0.036 0.000 2.077 238 E HA -0.128 4.218 4.350 -0.006 0.000 0.193 238 E C 2.334 178.925 176.600 -0.015 0.000 0.989 238 E CA 1.749 58.152 56.400 0.005 0.000 0.800 238 E CB -0.431 29.283 29.700 0.024 0.000 0.746 238 E HN 0.556 nan 8.360 nan 0.000 0.452 239 S N -0.315 115.379 115.700 -0.010 0.000 2.382 239 S HA -0.203 4.263 4.470 -0.006 0.000 0.228 239 S C 2.120 176.695 174.600 -0.042 0.000 1.027 239 S CA 1.485 59.668 58.200 -0.028 0.000 0.991 239 S CB -0.414 62.764 63.200 -0.037 0.000 0.823 239 S HN 0.310 nan 8.310 nan 0.000 0.469 240 M N 0.789 120.367 119.600 -0.036 0.000 2.200 240 M HA 0.099 4.575 4.480 -0.006 0.000 0.265 240 M C 2.246 178.509 176.300 -0.062 0.000 1.066 240 M CA 1.169 56.445 55.300 -0.041 0.000 1.127 240 M CB -0.622 31.971 32.600 -0.010 0.000 1.379 240 M HN 0.286 nan 8.290 nan 0.000 0.420 241 L N 0.177 121.343 121.223 -0.094 0.000 2.042 241 L HA -0.256 4.081 4.340 -0.006 0.000 0.210 241 L C 2.505 179.360 176.870 -0.026 0.000 1.076 241 L CA 1.486 56.264 54.840 -0.103 0.000 0.749 241 L CB -0.583 41.355 42.059 -0.202 0.000 0.893 241 L HN 0.276 nan 8.230 nan 0.000 0.432 242 K N -0.008 120.375 120.400 -0.029 0.000 2.057 242 K HA -0.142 4.174 4.320 -0.006 0.000 0.207 242 K C 2.061 178.641 176.600 -0.035 0.000 1.049 242 K CA 1.330 57.610 56.287 -0.011 0.000 0.931 242 K CB -0.205 32.288 32.500 -0.011 0.000 0.714 242 K HN 0.275 nan 8.250 nan 0.000 0.440 243 I N 1.030 121.567 120.570 -0.055 0.000 2.252 243 I HA -0.259 3.907 4.170 -0.006 0.000 0.245 243 I C 2.533 178.569 176.117 -0.134 0.000 1.102 243 I CA 1.044 62.299 61.300 -0.076 0.000 1.385 243 I CB -0.388 37.573 38.000 -0.066 0.000 1.064 243 I HN 0.122 nan 8.210 nan 0.000 0.414 244 A N 0.473 123.194 122.820 -0.164 0.000 1.908 244 A HA -0.240 4.076 4.320 -0.006 0.000 0.218 244 A C 2.220 179.426 177.584 -0.630 0.000 1.181 244 A CA 1.781 53.584 52.037 -0.390 0.000 0.627 244 A CB -0.605 18.230 19.000 -0.275 0.000 0.818 244 A HN 0.454 nan 8.150 nan 0.000 0.445 245 E N -0.725 119.333 120.200 -0.237 0.000 2.110 245 E HA -0.220 4.126 4.350 -0.006 0.000 0.193 245 E C 1.728 178.262 176.600 -0.110 0.000 0.988 245 E CA 1.129 57.505 56.400 -0.041 0.000 0.804 245 E CB -0.183 29.608 29.700 0.152 0.000 0.745 245 E HN 0.682 nan 8.360 nan 0.000 0.458 246 D N 0.612 120.947 120.400 -0.109 0.000 2.117 246 D HA -0.138 4.498 4.640 -0.006 0.000 0.197 246 D C 1.833 178.050 176.300 -0.138 0.000 0.987 246 D CA 1.005 54.951 54.000 -0.090 0.000 0.829 246 D CB 0.037 40.797 40.800 -0.067 0.000 0.961 246 D HN 0.099 nan 8.370 nan 0.000 0.460 247 L N -1.261 119.832 121.223 -0.217 0.000 2.270 247 L HA 0.233 4.569 4.340 -0.006 0.000 0.210 247 L C 2.308 179.001 176.870 -0.295 0.000 1.104 247 L CA 1.027 55.733 54.840 -0.222 0.000 0.804 247 L CB -0.091 41.841 42.059 -0.211 0.000 0.937 247 L HN 0.130 nan 8.230 nan 0.000 0.450 248 G N -1.087 107.391 108.800 -0.536 0.000 2.848 248 G HA2 0.471 4.427 3.960 -0.006 0.000 0.213 248 G HA3 0.471 4.427 3.960 -0.006 0.000 0.213 248 G C 0.673 175.388 174.900 -0.308 0.000 1.101 248 G CA 0.495 45.172 45.100 -0.705 0.000 0.778 248 G HN 0.480 nan 8.290 nan 0.000 0.536 249 G N -0.274 108.451 108.800 -0.125 0.000 2.566 249 G HA2 0.016 3.973 3.960 -0.006 0.000 0.599 249 G HA3 0.016 3.973 3.960 -0.006 0.000 0.599 249 G C -3.037 172.106 174.900 0.406 0.000 1.292 249 G CA -0.767 44.413 45.100 0.133 0.000 0.922 249 G HN 0.160 nan 8.290 nan 0.000 0.514 250 P HA 0.184 nan 4.420 nan 0.000 0.261 250 P C -0.414 177.140 177.300 0.423 0.000 1.173 250 P CA 0.299 63.584 63.100 0.309 0.000 0.760 250 P CB 0.129 31.915 31.700 0.143 0.000 0.783 251 Y N 4.601 125.087 120.300 0.310 0.000 2.480 251 Y HA 0.165 4.711 4.550 -0.006 0.000 0.341 251 Y C 1.227 177.109 175.900 -0.029 0.000 1.031 251 Y CA -0.068 58.092 58.100 0.100 0.000 1.295 251 Y CB 0.355 38.935 38.460 0.201 0.000 1.162 251 Y HN 0.213 nan 8.280 nan 0.000 0.523 252 V N 3.034 122.540 119.914 -0.680 0.000 3.647 252 V HA 0.049 4.166 4.120 -0.006 0.000 0.279 252 V C 0.561 176.202 176.094 -0.755 0.000 1.314 252 V CA 0.175 62.078 62.300 -0.663 0.000 1.125 252 V CB -0.773 30.629 31.823 -0.702 0.000 0.907 252 V HN 0.834 nan 8.190 nan 0.000 0.434 253 W N 1.134 121.968 121.300 -0.778 0.000 3.278 253 W HA 0.660 5.316 4.660 -0.006 0.000 0.308 253 W C 1.858 178.288 176.519 -0.149 0.000 1.253 253 W CA 0.657 57.712 57.345 -0.484 0.000 1.759 253 W CB 0.213 29.316 29.460 -0.595 0.000 1.093 253 W HN 0.499 nan 8.180 nan 0.000 0.648 254 G N 0.673 109.555 108.800 0.136 0.000 4.163 254 G HA2 -0.392 3.564 3.960 -0.006 0.000 0.300 254 G HA3 -0.392 3.564 3.960 -0.006 0.000 0.300 254 G C 0.236 175.383 174.900 0.411 0.000 1.488 254 G CA 0.484 45.730 45.100 0.242 0.000 1.052 254 G HN 0.217 nan 8.290 nan 0.000 0.687 255 Q N -0.088 119.934 119.800 0.369 0.000 2.227 255 Q HA 0.696 5.032 4.340 -0.006 0.000 0.245 255 Q C -1.150 175.138 176.000 0.480 0.000 0.926 255 Q CA -0.659 55.353 55.803 0.348 0.000 0.895 255 Q CB 1.055 29.939 28.738 0.244 0.000 1.230 255 Q HN 0.698 nan 8.270 nan 0.000 0.450 256 Y N 2.534 122.967 120.300 0.221 0.000 2.646 256 Y HA 0.370 4.916 4.550 -0.007 0.000 0.334 256 Y C -1.396 174.584 175.900 0.133 0.000 1.004 256 Y CA -0.801 57.390 58.100 0.152 0.000 1.301 256 Y CB 0.669 39.097 38.460 -0.053 0.000 1.093 256 Y HN 0.646 nan 8.280 nan 0.000 0.530 257 D N 3.967 124.271 120.400 -0.160 0.000 2.277 257 D HA 0.501 5.138 4.640 -0.006 0.000 0.250 257 D C -0.859 175.315 176.300 -0.211 0.000 1.032 257 D CA -0.088 53.899 54.000 -0.021 0.000 0.947 257 D CB 1.878 42.811 40.800 0.220 0.000 1.159 257 D HN 0.519 nan 8.370 nan 0.000 0.460 258 L N 1.358 122.582 121.223 0.001 0.000 2.365 258 L HA 0.467 4.804 4.340 -0.006 0.000 0.273 258 L C -1.009 175.912 176.870 0.085 0.000 1.000 258 L CA -1.065 53.746 54.840 -0.048 0.000 0.819 258 L CB 1.788 43.811 42.059 -0.060 0.000 1.284 258 L HN 0.104 nan 8.230 nan 0.000 0.418 259 L N 4.221 125.427 121.223 -0.029 0.000 2.325 259 L HA 0.543 4.879 4.340 -0.006 0.000 0.281 259 L C -0.817 175.945 176.870 -0.180 0.000 1.004 259 L CA -0.312 54.471 54.840 -0.095 0.000 0.823 259 L CB 1.811 43.640 42.059 -0.382 0.000 1.236 259 L HN 0.252 nan 8.230 nan 0.000 0.415 260 V N 6.591 126.470 119.914 -0.059 0.000 2.348 260 V HA 0.329 4.445 4.120 -0.006 0.000 0.270 260 V C 0.511 176.515 176.094 -0.151 0.000 1.037 260 V CA -0.429 61.837 62.300 -0.057 0.000 0.872 260 V CB 0.790 32.688 31.823 0.126 0.000 1.002 260 V HN 0.661 nan 8.190 nan 0.000 0.464 261 L N 7.409 128.438 121.223 -0.322 0.000 2.479 261 L HA 0.430 4.767 4.340 -0.006 0.000 0.249 261 L C -1.951 174.748 176.870 -0.285 0.000 1.178 261 L CA -1.301 53.284 54.840 -0.424 0.000 0.811 261 L CB 0.309 41.881 42.059 -0.811 0.000 1.187 261 L HN 0.418 nan 8.230 nan 0.000 0.480 262 P HA 0.120 nan 4.420 nan 0.000 0.273 262 P C -2.243 175.006 177.300 -0.087 0.000 1.250 262 P CA -1.043 61.916 63.100 -0.235 0.000 0.793 262 P CB -0.012 31.502 31.700 -0.310 0.000 1.011 263 P HA -0.101 nan 4.420 nan 0.000 0.230 263 P C 0.932 178.274 177.300 0.071 0.000 1.158 263 P CA 1.266 64.388 63.100 0.037 0.000 0.769 263 P CB -0.322 31.405 31.700 0.044 0.000 0.807 264 S N -2.081 113.687 115.700 0.114 0.000 2.603 264 S HA 0.017 4.483 4.470 -0.006 0.000 0.220 264 S C 0.483 175.189 174.600 0.176 0.000 0.967 264 S CA -0.506 57.795 58.200 0.169 0.000 0.920 264 S CB -1.276 62.082 63.200 0.263 0.000 0.773 264 S HN -0.048 nan 8.310 nan 0.000 0.529 265 F N 4.888 124.768 119.950 -0.116 0.000 2.602 265 F HA 0.237 4.761 4.527 -0.005 0.000 0.385 265 F C -1.537 174.133 175.800 -0.216 0.000 1.063 265 F CA -2.263 55.577 58.000 -0.267 0.000 1.233 265 F CB 0.799 39.558 39.000 -0.401 0.000 1.067 265 F HN 0.039 nan 8.300 nan 0.000 0.564 266 P HA -0.060 nan 4.420 nan 0.000 0.236 266 P C -0.912 175.716 177.300 -1.121 0.000 1.177 266 P CA 1.221 63.724 63.100 -0.995 0.000 0.773 266 P CB 0.126 31.072 31.700 -1.256 0.000 0.878 267 Y N -1.789 118.053 120.300 -0.763 0.000 2.633 267 Y HA 0.557 5.102 4.550 -0.007 0.000 0.339 267 Y C 2.086 177.930 175.900 -0.093 0.000 1.045 267 Y CA -0.595 57.272 58.100 -0.387 0.000 1.098 267 Y CB 0.247 38.510 38.460 -0.327 0.000 1.296 267 Y HN -0.332 nan 8.280 nan 0.000 0.494 268 G N -0.171 108.698 108.800 0.116 0.000 2.418 268 G HA2 0.305 4.261 3.960 -0.006 0.000 0.217 268 G HA3 0.305 4.261 3.960 -0.006 0.000 0.217 268 G C 0.358 175.406 174.900 0.246 0.000 1.158 268 G CA 0.924 46.087 45.100 0.104 0.000 0.771 268 G HN 0.937 nan 8.290 nan 0.000 0.545 269 G N -1.648 107.343 108.800 0.319 0.000 2.698 269 G HA2 0.528 4.484 3.960 -0.006 0.000 0.293 269 G HA3 0.528 4.484 3.960 -0.006 0.000 0.293 269 G C -1.765 173.366 174.900 0.384 0.000 1.437 269 G CA -0.681 44.627 45.100 0.347 0.000 0.852 269 G HN 0.295 nan 8.290 nan 0.000 0.499 270 M N 1.371 121.171 119.600 0.333 0.000 2.271 270 M HA 0.384 4.860 4.480 -0.006 0.000 0.285 270 M C 0.076 176.422 176.300 0.076 0.000 1.059 270 M CA -0.895 54.525 55.300 0.200 0.000 0.940 270 M CB 1.997 34.735 32.600 0.229 0.000 1.636 270 M HN 0.541 nan 8.290 nan 0.000 0.460 271 E N 2.349 122.579 120.200 0.050 0.000 2.424 271 E HA 0.075 4.422 4.350 -0.006 0.000 0.237 271 E C -1.066 175.449 176.600 -0.140 0.000 1.381 271 E CA -0.015 56.401 56.400 0.026 0.000 1.587 271 E CB -1.117 28.608 29.700 0.042 0.000 1.398 271 E HN 0.813 nan 8.360 nan 0.000 0.439 272 N N 3.406 121.970 118.700 -0.226 0.000 2.412 272 N HA 0.039 4.775 4.740 -0.006 0.000 0.258 272 N C -2.367 172.961 175.510 -0.305 0.000 1.236 272 N CA -0.788 52.067 53.050 -0.325 0.000 0.882 272 N CB 0.403 38.568 38.487 -0.536 0.000 1.066 272 N HN 0.215 nan 8.380 nan 0.000 0.465 273 P HA 0.009 nan 4.420 nan 0.000 0.271 273 P C 0.105 177.264 177.300 -0.235 0.000 1.216 273 P CA -0.156 62.634 63.100 -0.517 0.000 0.776 273 P CB 0.648 31.902 31.700 -0.744 0.000 0.881 274 C N 0.748 119.967 119.300 -0.136 0.000 5.421 274 C HA -0.200 4.256 4.460 -0.006 0.000 0.284 274 C C 0.509 175.458 174.990 -0.068 0.000 1.996 274 C CA 0.672 59.699 59.018 0.014 0.000 1.808 274 C CB -2.472 25.307 27.740 0.065 0.000 2.619 274 C HN 0.654 nan 8.230 nan 0.000 0.505 275 L N 1.065 122.202 121.223 -0.144 0.000 2.440 275 L HA 0.428 4.765 4.340 -0.006 0.000 0.261 275 L C 0.088 176.914 176.870 -0.073 0.000 1.382 275 L CA 0.410 55.187 54.840 -0.106 0.000 0.871 275 L CB 0.571 42.621 42.059 -0.016 0.000 1.052 275 L HN 0.179 nan 8.230 nan 0.000 0.509 276 T N 3.384 117.808 114.554 -0.217 0.000 2.902 276 T HA 0.257 4.603 4.350 -0.006 0.000 0.301 276 T C -0.179 174.594 174.700 0.121 0.000 1.012 276 T CA 0.715 62.771 62.100 -0.074 0.000 1.151 276 T CB -0.097 68.718 68.868 -0.089 0.000 0.946 276 T HN 0.131 nan 8.240 nan 0.000 0.542 277 F N 3.541 123.373 119.950 -0.196 0.000 2.408 277 F HA 0.539 5.062 4.527 -0.006 0.000 0.344 277 F C 0.520 176.113 175.800 -0.345 0.000 1.112 277 F CA -1.552 56.223 58.000 -0.374 0.000 1.096 277 F CB 0.900 39.561 39.000 -0.564 0.000 1.129 277 F HN 0.284 nan 8.300 nan 0.000 0.486 278 V N -0.469 119.294 119.914 -0.252 0.000 2.962 278 V HA 0.636 4.753 4.120 -0.006 0.000 0.313 278 V C -0.231 175.789 176.094 -0.123 0.000 1.099 278 V CA -0.905 61.322 62.300 -0.122 0.000 0.971 278 V CB 1.374 33.117 31.823 -0.134 0.000 1.028 278 V HN 0.714 nan 8.190 nan 0.000 0.430 279 T N 3.302 117.916 114.554 0.099 0.000 2.901 279 T HA 0.366 4.712 4.350 -0.006 0.000 0.301 279 T C -1.111 173.662 174.700 0.121 0.000 1.012 279 T CA -0.759 61.423 62.100 0.137 0.000 1.135 279 T CB 1.145 70.112 68.868 0.164 0.000 0.936 279 T HN 0.853 nan 8.240 nan 0.000 0.539 280 P HA -0.009 nan 4.420 nan 0.000 0.234 280 P C 1.236 178.618 177.300 0.137 0.000 1.167 280 P CA 0.696 63.864 63.100 0.114 0.000 0.763 280 P CB -0.348 31.387 31.700 0.058 0.000 0.835 281 T N -3.135 111.513 114.554 0.155 0.000 3.113 281 T HA 0.011 4.357 4.350 -0.006 0.000 0.263 281 T C 1.698 176.520 174.700 0.204 0.000 1.143 281 T CA 0.352 62.566 62.100 0.189 0.000 1.090 281 T CB -1.085 67.963 68.868 0.300 0.000 0.922 281 T HN 0.078 nan 8.240 nan 0.000 0.521 282 L N -0.003 121.357 121.223 0.227 0.000 2.465 282 L HA 0.259 4.596 4.340 -0.006 0.000 0.224 282 L C 1.109 178.089 176.870 0.185 0.000 1.145 282 L CA 0.418 55.418 54.840 0.266 0.000 0.834 282 L CB -0.440 41.880 42.059 0.436 0.000 0.944 282 L HN 0.314 nan 8.230 nan 0.000 0.451 283 L N 0.828 122.125 121.223 0.123 0.000 2.437 283 L HA 0.140 4.476 4.340 -0.006 0.000 0.243 283 L C 1.609 178.492 176.870 0.021 0.000 1.346 283 L CA -0.420 54.433 54.840 0.022 0.000 1.233 283 L CB 0.125 42.195 42.059 0.018 0.000 1.436 283 L HN 0.095 nan 8.230 nan 0.000 0.416 284 A N 0.696 123.533 122.820 0.028 0.000 2.119 284 A HA 0.253 4.569 4.320 -0.006 0.000 0.216 284 A C 1.880 179.471 177.584 0.013 0.000 1.152 284 A CA 0.909 52.960 52.037 0.023 0.000 0.708 284 A CB -0.095 18.921 19.000 0.026 0.000 0.805 284 A HN 0.765 nan 8.150 nan 0.000 0.460 285 G N -0.148 108.665 108.800 0.022 0.000 2.194 285 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.236 285 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.236 285 G C 0.221 175.193 174.900 0.119 0.000 0.987 285 G CA 0.928 46.050 45.100 0.036 0.000 0.635 285 G HN 0.947 nan 8.290 nan 0.000 0.520 286 D N -0.586 119.881 120.400 0.112 0.000 2.562 286 D HA 0.227 4.863 4.640 -0.006 0.000 0.246 286 D C 0.962 177.311 176.300 0.081 0.000 1.347 286 D CA 0.378 54.458 54.000 0.133 0.000 0.800 286 D CB -0.479 40.351 40.800 0.050 0.000 1.111 286 D HN 0.489 nan 8.370 nan 0.000 0.508 287 K N -0.130 120.301 120.400 0.052 0.000 3.407 287 K HA -0.231 4.085 4.320 -0.006 0.000 0.312 287 K C 1.153 177.802 176.600 0.082 0.000 1.302 287 K CA 1.093 57.399 56.287 0.032 0.000 0.931 287 K CB -2.349 30.138 32.500 -0.022 0.000 1.257 287 K HN 0.332 nan 8.250 nan 0.000 0.454 288 S N 0.337 116.066 115.700 0.049 0.000 2.481 288 S HA -0.030 4.436 4.470 -0.006 0.000 0.231 288 S C 1.301 175.980 174.600 0.131 0.000 0.996 288 S CA 0.623 58.842 58.200 0.031 0.000 0.942 288 S CB -0.047 63.053 63.200 -0.168 0.000 0.768 288 S HN 0.416 nan 8.310 nan 0.000 0.520 289 L N 2.361 123.676 121.223 0.153 0.000 2.791 289 L HA 0.280 4.617 4.340 -0.006 0.000 0.239 289 L C 1.906 178.933 176.870 0.262 0.000 1.203 289 L CA 0.244 55.207 54.840 0.204 0.000 1.002 289 L CB -0.184 41.987 42.059 0.188 0.000 1.295 289 L HN 0.423 nan 8.230 nan 0.000 0.504 290 S N -0.683 115.187 115.700 0.283 0.000 2.555 290 S HA -0.144 4.322 4.470 -0.006 0.000 0.230 290 S C 1.731 176.508 174.600 0.295 0.000 0.978 290 S CA 0.705 59.095 58.200 0.317 0.000 0.934 290 S CB -0.482 62.908 63.200 0.317 0.000 0.766 290 S HN 0.663 nan 8.310 nan 0.000 0.533 291 N N 2.156 121.031 118.700 0.292 0.000 2.272 291 N HA -0.121 4.616 4.740 -0.006 0.000 0.185 291 N C 1.504 177.152 175.510 0.229 0.000 1.014 291 N CA 1.417 54.623 53.050 0.260 0.000 0.870 291 N CB -0.784 37.841 38.487 0.229 0.000 0.975 291 N HN 0.415 nan 8.380 nan 0.000 0.433 292 V N 1.663 121.701 119.914 0.207 0.000 2.343 292 V HA -0.182 3.934 4.120 -0.006 0.000 0.247 292 V C 2.596 178.827 176.094 0.227 0.000 1.051 292 V CA 1.029 63.442 62.300 0.188 0.000 1.036 292 V CB -0.410 31.502 31.823 0.149 0.000 0.654 292 V HN 0.221 nan 8.190 nan 0.000 0.451 293 I N 0.797 121.486 120.570 0.198 0.000 2.226 293 I HA -0.200 3.966 4.170 -0.006 0.000 0.245 293 I C 2.746 178.981 176.117 0.196 0.000 1.100 293 I CA 1.901 63.306 61.300 0.176 0.000 1.374 293 I CB -1.802 36.290 38.000 0.153 0.000 1.057 293 I HN 0.306 nan 8.210 nan 0.000 0.413 294 A N 0.124 123.063 122.820 0.198 0.000 1.940 294 A HA -0.297 4.019 4.320 -0.006 0.000 0.219 294 A C 2.319 180.012 177.584 0.182 0.000 1.176 294 A CA 2.223 54.359 52.037 0.164 0.000 0.631 294 A CB -1.140 17.965 19.000 0.175 0.000 0.814 294 A HN 0.577 nan 8.150 nan 0.000 0.446 295 H N -0.362 118.784 119.070 0.127 0.000 2.299 295 H HA -0.091 4.461 4.556 -0.007 0.000 0.302 295 H C 2.044 177.452 175.328 0.134 0.000 1.078 295 H CA 1.857 57.968 56.048 0.105 0.000 1.323 295 H CB 0.066 29.910 29.762 0.137 0.000 1.381 295 H HN 0.381 nan 8.280 nan 0.000 0.498 296 E N 0.558 120.982 120.200 0.373 0.000 2.077 296 E HA -0.160 4.186 4.350 -0.006 0.000 0.193 296 E C 2.569 179.366 176.600 0.328 0.000 0.989 296 E CA 1.110 57.748 56.400 0.396 0.000 0.800 296 E CB -0.342 29.589 29.700 0.385 0.000 0.746 296 E HN 0.604 nan 8.360 nan 0.000 0.452 297 I N 1.259 121.963 120.570 0.223 0.000 2.151 297 I HA -0.295 3.871 4.170 -0.006 0.000 0.243 297 I C 2.289 178.588 176.117 0.303 0.000 1.080 297 I CA 1.196 62.540 61.300 0.074 0.000 1.339 297 I CB -0.200 37.735 38.000 -0.108 0.000 1.039 297 I HN -0.023 nan 8.210 nan 0.000 0.409 298 S N -0.752 115.084 115.700 0.225 0.000 2.399 298 S HA -0.199 4.268 4.470 -0.006 0.000 0.231 298 S C 1.891 176.690 174.600 0.332 0.000 1.022 298 S CA 0.913 59.278 58.200 0.275 0.000 0.983 298 S CB -0.465 62.765 63.200 0.049 0.000 0.803 298 S HN 0.439 nan 8.310 nan 0.000 0.480 299 H N 1.608 120.781 119.070 0.171 0.000 2.489 299 H HA 0.068 4.620 4.556 -0.007 0.000 0.293 299 H C 2.157 177.539 175.328 0.091 0.000 1.066 299 H CA 0.988 57.103 56.048 0.112 0.000 1.305 299 H CB -0.367 29.433 29.762 0.062 0.000 1.386 299 H HN 0.321 nan 8.280 nan 0.000 0.551 300 S N -0.406 115.412 115.700 0.196 0.000 2.465 300 S HA -0.154 4.312 4.470 -0.006 0.000 0.241 300 S C 1.657 176.149 174.600 -0.180 0.000 1.000 300 S CA 0.752 58.864 58.200 -0.148 0.000 0.964 300 S CB -0.017 63.032 63.200 -0.253 0.000 0.763 300 S HN 0.551 nan 8.310 nan 0.000 0.512 301 W N 1.199 122.627 121.300 0.214 0.000 3.103 301 W HA 0.141 4.797 4.660 -0.007 0.000 0.258 301 W C 0.710 177.281 176.519 0.087 0.000 1.001 301 W CA 0.384 57.811 57.345 0.136 0.000 1.940 301 W CB -1.087 28.433 29.460 0.101 0.000 1.116 301 W HN 0.158 nan 8.180 nan 0.000 0.600 302 T N -0.358 114.426 114.554 0.384 0.000 2.863 302 T HA 0.564 4.910 4.350 -0.006 0.000 0.299 302 T C 0.658 175.535 174.700 0.295 0.000 0.973 302 T CA 0.596 62.852 62.100 0.261 0.000 0.994 302 T CB 0.727 69.756 68.868 0.267 0.000 0.961 302 T HN 0.402 nan 8.240 nan 0.000 0.552 303 G N 4.308 113.228 108.800 0.201 0.000 3.131 303 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.198 303 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.198 303 G C 0.968 175.943 174.900 0.125 0.000 1.435 303 G CA -0.131 45.092 45.100 0.204 0.000 1.016 303 G HN 0.530 nan 8.290 nan 0.000 0.499 304 N N 0.560 119.314 118.700 0.091 0.000 2.376 304 N HA 0.293 5.029 4.740 -0.006 0.000 0.177 304 N C 2.110 177.741 175.510 0.201 0.000 1.024 304 N CA 0.986 54.053 53.050 0.029 0.000 0.893 304 N CB 0.075 38.420 38.487 -0.236 0.000 0.980 304 N HN 0.484 nan 8.380 nan 0.000 0.439 305 L N -0.330 120.968 121.223 0.126 0.000 2.265 305 L HA 0.219 4.555 4.340 -0.006 0.000 0.195 305 L C 0.030 176.816 176.870 -0.139 0.000 1.083 305 L CA 0.345 55.146 54.840 -0.064 0.000 0.798 305 L CB 0.240 42.185 42.059 -0.189 0.000 0.989 305 L HN -0.165 nan 8.230 nan 0.000 0.472 306 V N 0.840 120.685 119.914 -0.114 0.000 2.385 306 V HA 0.238 4.354 4.120 -0.006 0.000 0.269 306 V C -0.253 175.789 176.094 -0.087 0.000 1.043 306 V CA -0.102 62.100 62.300 -0.163 0.000 0.906 306 V CB 1.110 32.734 31.823 -0.332 0.000 0.995 306 V HN 0.233 nan 8.190 nan 0.000 0.467 307 T N 4.970 119.470 114.554 -0.090 0.000 2.863 307 T HA 0.333 4.679 4.350 -0.006 0.000 0.285 307 T C 0.024 174.660 174.700 -0.107 0.000 1.009 307 T CA -0.716 61.358 62.100 -0.043 0.000 0.989 307 T CB 0.969 69.831 68.868 -0.009 0.000 1.004 307 T HN 0.848 nan 8.240 nan 0.000 0.455 308 N N 2.366 120.999 118.700 -0.111 0.000 2.454 308 N HA 0.026 4.762 4.740 -0.006 0.000 0.260 308 N C 0.896 176.276 175.510 -0.217 0.000 1.218 308 N CA -0.397 52.555 53.050 -0.164 0.000 0.904 308 N CB 1.328 39.740 38.487 -0.125 0.000 1.065 308 N HN 0.578 nan 8.380 nan 0.000 0.462 309 K N 1.066 121.359 120.400 -0.179 0.000 2.097 309 K HA -0.105 4.211 4.320 -0.006 0.000 0.205 309 K C 0.608 177.108 176.600 -0.167 0.000 1.050 309 K CA 1.378 57.570 56.287 -0.158 0.000 0.938 309 K CB 0.083 32.497 32.500 -0.143 0.000 0.718 309 K HN 0.867 nan 8.250 nan 0.000 0.442 310 T N -5.258 109.230 114.554 -0.110 0.000 2.812 310 T HA 0.208 4.555 4.350 -0.006 0.000 0.294 310 T C -0.032 174.549 174.700 -0.199 0.000 1.159 310 T CA -0.927 61.073 62.100 -0.166 0.000 1.008 310 T CB 0.256 69.161 68.868 0.062 0.000 1.289 310 T HN 0.276 nan 8.240 nan 0.000 0.514 311 W N 0.207 121.539 121.300 0.053 0.000 2.699 311 W HA 0.134 4.789 4.660 -0.008 0.000 0.249 311 W C 1.289 177.829 176.519 0.035 0.000 1.280 311 W CA -0.028 57.319 57.345 0.003 0.000 1.345 311 W CB -0.094 29.298 29.460 -0.113 0.000 1.128 311 W HN 0.700 nan 8.180 nan 0.000 0.642 312 D N -1.267 119.220 120.400 0.144 0.000 2.263 312 D HA -0.134 4.502 4.640 -0.006 0.000 0.208 312 D C 1.308 177.531 176.300 -0.128 0.000 0.971 312 D CA 1.271 55.255 54.000 -0.027 0.000 0.867 312 D CB -0.309 40.383 40.800 -0.179 0.000 0.929 312 D HN 0.345 nan 8.370 nan 0.000 0.492 313 H N -0.963 118.233 119.070 0.211 0.000 2.487 313 H HA 0.063 4.616 4.556 -0.005 0.000 0.290 313 H C 1.129 176.506 175.328 0.081 0.000 1.081 313 H CA -0.385 55.756 56.048 0.156 0.000 1.116 313 H CB -0.135 29.641 29.762 0.024 0.000 1.560 313 H HN 0.069 nan 8.280 nan 0.000 0.548 314 F N 2.387 122.419 119.950 0.136 0.000 2.154 314 F HA -0.256 4.267 4.527 -0.007 0.000 0.301 314 F C 2.397 178.241 175.800 0.073 0.000 1.087 314 F CA 1.246 59.328 58.000 0.136 0.000 1.274 314 F CB -0.325 38.826 39.000 0.252 0.000 1.009 314 F HN 0.370 nan 8.300 nan 0.000 0.485 315 W N 0.991 122.247 121.300 -0.072 0.000 2.331 315 W HA -0.245 4.411 4.660 -0.007 0.000 0.291 315 W C 1.583 178.006 176.519 -0.160 0.000 1.214 315 W CA 1.215 58.439 57.345 -0.201 0.000 1.228 315 W CB -1.501 27.904 29.460 -0.093 0.000 1.135 315 W HN 0.155 nan 8.180 nan 0.000 0.537 316 L N 1.441 121.999 121.223 -1.108 0.000 2.012 316 L HA -0.303 4.034 4.340 -0.006 0.000 0.210 316 L C 2.589 179.275 176.870 -0.307 0.000 1.073 316 L CA 2.123 56.382 54.840 -0.968 0.000 0.748 316 L CB -1.156 40.481 42.059 -0.702 0.000 0.891 316 L HN -0.006 nan 8.230 nan 0.000 0.431 317 N N -0.432 118.121 118.700 -0.245 0.000 2.039 317 N HA -0.170 4.566 4.740 -0.006 0.000 0.193 317 N C 1.841 177.296 175.510 -0.091 0.000 1.044 317 N CA 1.233 54.239 53.050 -0.072 0.000 0.847 317 N CB -0.142 38.325 38.487 -0.032 0.000 1.030 317 N HN 0.247 nan 8.380 nan 0.000 0.422 318 E N -0.265 119.698 120.200 -0.394 0.000 2.076 318 E HA 0.048 4.394 4.350 -0.006 0.000 0.190 318 E C 2.069 178.598 176.600 -0.119 0.000 0.979 318 E CA 0.795 56.945 56.400 -0.417 0.000 0.807 318 E CB -0.718 28.314 29.700 -1.114 0.000 0.761 318 E HN 0.399 nan 8.360 nan 0.000 0.454 319 G N 0.896 109.685 108.800 -0.020 0.000 2.459 319 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.217 319 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.217 319 G C 1.265 176.253 174.900 0.146 0.000 1.183 319 G CA 1.163 46.357 45.100 0.156 0.000 0.776 319 G HN 0.327 nan 8.290 nan 0.000 0.552 320 H N -0.202 118.926 119.070 0.096 0.000 2.421 320 H HA 0.028 4.579 4.556 -0.007 0.000 0.298 320 H C 2.874 178.326 175.328 0.208 0.000 1.087 320 H CA 1.667 57.825 56.048 0.183 0.000 1.330 320 H CB -0.090 29.742 29.762 0.116 0.000 1.388 320 H HN 0.292 nan 8.280 nan 0.000 0.526 321 T N -0.397 114.239 114.554 0.137 0.000 2.812 321 T HA -0.097 4.250 4.350 -0.006 0.000 0.264 321 T C 2.266 176.966 174.700 -0.000 0.000 1.042 321 T CA 1.120 63.151 62.100 -0.115 0.000 1.140 321 T CB -0.290 68.146 68.868 -0.719 0.000 0.870 321 T HN 0.100 nan 8.240 nan 0.000 0.445 322 V N 0.535 120.554 119.914 0.175 0.000 2.407 322 V HA -0.154 3.962 4.120 -0.006 0.000 0.248 322 V C 1.990 178.274 176.094 0.317 0.000 1.055 322 V CA 1.475 63.939 62.300 0.274 0.000 1.049 322 V CB -0.689 31.315 31.823 0.300 0.000 0.662 322 V HN 0.506 nan 8.190 nan 0.000 0.455 323 Y N 0.190 120.722 120.300 0.386 0.000 2.145 323 Y HA -0.205 4.342 4.550 -0.006 0.000 0.286 323 Y C 2.251 178.368 175.900 0.362 0.000 1.145 323 Y CA 1.677 60.062 58.100 0.476 0.000 1.148 323 Y CB -0.157 38.535 38.460 0.386 0.000 0.981 323 Y HN 0.119 nan 8.280 nan 0.000 0.507 324 L N 0.190 121.640 121.223 0.378 0.000 2.046 324 L HA -0.225 4.111 4.340 -0.006 0.000 0.208 324 L C 2.611 179.558 176.870 0.128 0.000 1.077 324 L CA 1.878 56.858 54.840 0.234 0.000 0.747 324 L CB -0.603 41.568 42.059 0.186 0.000 0.896 324 L HN 0.352 nan 8.230 nan 0.000 0.432 325 E N 0.370 120.635 120.200 0.108 0.000 2.065 325 E HA -0.314 4.032 4.350 -0.006 0.000 0.201 325 E C 2.269 178.910 176.600 0.069 0.000 1.016 325 E CA 1.738 58.200 56.400 0.104 0.000 0.818 325 E CB -0.021 29.773 29.700 0.156 0.000 0.749 325 E HN 0.407 nan 8.360 nan 0.000 0.453 326 R N -0.936 119.556 120.500 -0.013 0.000 2.148 326 R HA -0.063 4.273 4.340 -0.006 0.000 0.223 326 R C 2.551 178.788 176.300 -0.105 0.000 1.088 326 R CA 1.017 57.050 56.100 -0.112 0.000 0.985 326 R CB -0.240 29.889 30.300 -0.284 0.000 0.880 326 R HN 0.366 nan 8.270 nan 0.000 0.451 327 H N 0.635 119.664 119.070 -0.068 0.000 2.389 327 H HA -0.039 4.513 4.556 -0.006 0.000 0.299 327 H C 2.151 177.479 175.328 -0.000 0.000 1.081 327 H CA 1.320 57.341 56.048 -0.045 0.000 1.345 327 H CB 0.006 29.719 29.762 -0.082 0.000 1.393 327 H HN 0.157 nan 8.280 nan 0.000 0.520 328 I N -0.167 120.476 120.570 0.121 0.000 2.127 328 I HA -0.316 3.850 4.170 -0.006 0.000 0.241 328 I C 2.651 178.801 176.117 0.055 0.000 1.075 328 I CA 1.074 62.411 61.300 0.061 0.000 1.334 328 I CB -0.274 37.757 38.000 0.052 0.000 1.040 328 I HN 0.218 nan 8.210 nan 0.000 0.405 329 C N 0.797 120.182 119.300 0.142 0.000 2.435 329 C HA -0.070 4.387 4.460 -0.006 0.000 0.279 329 C C 2.940 178.118 174.990 0.314 0.000 1.321 329 C CA 0.895 60.092 59.018 0.300 0.000 1.752 329 C CB -1.739 26.277 27.740 0.461 0.000 1.959 329 C HN 0.686 nan 8.230 nan 0.000 0.500 330 G N 0.276 109.208 108.800 0.220 0.000 2.418 330 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.217 330 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.217 330 G C 1.839 176.817 174.900 0.130 0.000 1.158 330 G CA 0.357 45.584 45.100 0.212 0.000 0.771 330 G HN 0.468 nan 8.290 nan 0.000 0.545 331 R N -0.104 120.437 120.500 0.069 0.000 2.081 331 R HA 0.087 4.423 4.340 -0.006 0.000 0.235 331 R C 2.649 178.885 176.300 -0.107 0.000 1.131 331 R CA 0.668 56.769 56.100 0.003 0.000 0.960 331 R CB -0.739 29.556 30.300 -0.008 0.000 0.856 331 R HN 0.374 nan 8.270 nan 0.000 0.436 332 L N -0.707 120.354 121.223 -0.270 0.000 2.072 332 L HA -0.097 4.239 4.340 -0.006 0.000 0.205 332 L C 1.434 177.925 176.870 -0.632 0.000 1.079 332 L CA 1.323 55.785 54.840 -0.630 0.000 0.752 332 L CB -0.124 41.181 42.059 -1.256 0.000 0.906 332 L HN 0.085 nan 8.230 nan 0.000 0.436 333 F N -1.042 118.913 119.950 0.010 0.000 2.728 333 F HA 0.480 5.003 4.527 -0.007 0.000 0.314 333 F C 0.953 176.750 175.800 -0.006 0.000 1.094 333 F CA -0.029 57.915 58.000 -0.093 0.000 1.217 333 F CB 0.257 39.025 39.000 -0.388 0.000 1.056 333 F HN -0.005 nan 8.300 nan 0.000 0.577 334 G N 0.905 109.825 108.800 0.200 0.000 2.576 334 G HA2 -0.124 3.833 3.960 -0.006 0.000 0.686 334 G HA3 -0.124 3.833 3.960 -0.006 0.000 0.686 334 G C 0.069 175.111 174.900 0.236 0.000 1.242 334 G CA -0.336 44.871 45.100 0.178 0.000 0.819 334 G HN 0.066 nan 8.290 nan 0.000 0.655 335 E N 0.345 120.656 120.200 0.184 0.000 2.153 335 E HA -0.046 4.300 4.350 -0.006 0.000 0.194 335 E C 2.288 179.024 176.600 0.227 0.000 0.988 335 E CA 2.107 58.632 56.400 0.209 0.000 0.811 335 E CB -0.090 29.704 29.700 0.158 0.000 0.746 335 E HN 0.591 nan 8.360 nan 0.000 0.466 336 K N -0.705 119.799 120.400 0.173 0.000 2.103 336 K HA -0.154 4.162 4.320 -0.006 0.000 0.207 336 K C 1.979 178.756 176.600 0.296 0.000 1.048 336 K CA 1.309 57.703 56.287 0.178 0.000 0.930 336 K CB -0.325 32.252 32.500 0.129 0.000 0.716 336 K HN 0.189 nan 8.250 nan 0.000 0.444 337 F N 2.021 122.055 119.950 0.140 0.000 2.146 337 F HA -0.099 4.425 4.527 -0.006 0.000 0.298 337 F C 2.484 178.410 175.800 0.210 0.000 1.096 337 F CA 1.177 59.262 58.000 0.142 0.000 1.275 337 F CB -0.117 38.929 39.000 0.078 0.000 1.008 337 F HN -0.147 nan 8.300 nan 0.000 0.480 338 R N -0.669 119.940 120.500 0.181 0.000 2.091 338 R HA -0.207 4.130 4.340 -0.006 0.000 0.238 338 R C 2.393 178.696 176.300 0.005 0.000 1.136 338 R CA 2.068 58.183 56.100 0.025 0.000 0.959 338 R CB -0.678 29.666 30.300 0.074 0.000 0.856 338 R HN 0.440 nan 8.270 nan 0.000 0.437 339 H N -1.187 117.925 119.070 0.071 0.000 2.357 339 H HA -0.160 4.392 4.556 -0.006 0.000 0.301 339 H C 1.962 177.362 175.328 0.120 0.000 1.082 339 H CA 1.624 57.766 56.048 0.156 0.000 1.342 339 H CB -0.198 29.715 29.762 0.252 0.000 1.389 339 H HN 0.258 nan 8.280 nan 0.000 0.511 340 F N 2.299 122.280 119.950 0.053 0.000 2.095 340 F HA -0.232 4.292 4.527 -0.006 0.000 0.298 340 F C 1.872 177.558 175.800 -0.191 0.000 1.104 340 F CA 1.818 59.785 58.000 -0.056 0.000 1.232 340 F CB -0.360 38.601 39.000 -0.066 0.000 0.987 340 F HN 0.042 nan 8.300 nan 0.000 0.475 341 N N 0.179 118.701 118.700 -0.297 0.000 2.188 341 N HA -0.105 4.631 4.740 -0.006 0.000 0.184 341 N C 2.026 177.286 175.510 -0.417 0.000 1.018 341 N CA 1.024 53.814 53.050 -0.434 0.000 0.858 341 N CB -0.397 37.817 38.487 -0.454 0.000 0.989 341 N HN 0.398 nan 8.380 nan 0.000 0.426 342 A N 1.048 123.653 122.820 -0.359 0.000 1.883 342 A HA -0.142 4.174 4.320 -0.006 0.000 0.217 342 A C 2.105 179.611 177.584 -0.130 0.000 1.186 342 A CA 1.169 53.037 52.037 -0.281 0.000 0.624 342 A CB -0.776 18.070 19.000 -0.256 0.000 0.822 342 A HN 0.261 nan 8.150 nan 0.000 0.444 343 L N 0.110 121.166 121.223 -0.278 0.000 2.093 343 L HA 0.024 4.360 4.340 -0.006 0.000 0.208 343 L C 2.408 179.058 176.870 -0.367 0.000 1.085 343 L CA 2.203 56.677 54.840 -0.609 0.000 0.755 343 L CB -1.208 40.551 42.059 -0.500 0.000 0.904 343 L HN 0.314 nan 8.230 nan 0.000 0.435 344 G N -0.823 107.729 108.800 -0.413 0.000 2.476 344 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.218 344 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.218 344 G C 1.548 176.331 174.900 -0.194 0.000 1.164 344 G CA 0.701 45.594 45.100 -0.345 0.000 0.768 344 G HN 0.592 nan 8.290 nan 0.000 0.560 345 G N -0.110 108.577 108.800 -0.189 0.000 2.440 345 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.218 345 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.218 345 G C 1.611 176.520 174.900 0.015 0.000 1.154 345 G CA 0.969 46.005 45.100 -0.107 0.000 0.767 345 G HN 0.450 nan 8.290 nan 0.000 0.552 346 W N 2.027 123.262 121.300 -0.108 0.000 2.338 346 W HA -0.110 4.547 4.660 -0.005 0.000 0.304 346 W C 2.303 178.771 176.519 -0.085 0.000 1.212 346 W CA 1.749 59.060 57.345 -0.056 0.000 1.264 346 W CB -0.638 28.738 29.460 -0.140 0.000 1.142 346 W HN 0.229 nan 8.180 nan 0.000 0.512 347 G N 0.774 109.612 108.800 0.064 0.000 2.476 347 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.218 347 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.218 347 G C 1.372 176.212 174.900 -0.099 0.000 1.164 347 G CA 1.194 46.279 45.100 -0.025 0.000 0.768 347 G HN 0.235 nan 8.290 nan 0.000 0.560 348 E N 0.037 120.178 120.200 -0.098 0.000 2.110 348 E HA -0.105 4.242 4.350 -0.006 0.000 0.193 348 E C 2.496 179.020 176.600 -0.126 0.000 0.988 348 E CA 0.685 57.027 56.400 -0.097 0.000 0.804 348 E CB -0.435 29.215 29.700 -0.084 0.000 0.745 348 E HN 0.411 nan 8.360 nan 0.000 0.458 349 L N 1.538 122.653 121.223 -0.180 0.000 2.017 349 L HA -0.205 4.132 4.340 -0.006 0.000 0.208 349 L C 2.232 178.927 176.870 -0.291 0.000 1.073 349 L CA 1.767 56.459 54.840 -0.246 0.000 0.745 349 L CB -0.509 41.328 42.059 -0.371 0.000 0.894 349 L HN 0.053 nan 8.230 nan 0.000 0.432 350 Q N -0.525 119.056 119.800 -0.365 0.000 2.077 350 Q HA -0.247 4.089 4.340 -0.006 0.000 0.206 350 Q C 1.993 177.904 176.000 -0.149 0.000 0.989 350 Q CA 1.922 57.572 55.803 -0.255 0.000 0.853 350 Q CB -0.346 28.288 28.738 -0.174 0.000 0.907 350 Q HN 0.581 nan 8.270 nan 0.000 0.418 351 N N 0.057 118.680 118.700 -0.128 0.000 2.069 351 N HA -0.113 4.624 4.740 -0.006 0.000 0.191 351 N C 1.872 177.313 175.510 -0.115 0.000 1.031 351 N CA 1.425 54.412 53.050 -0.106 0.000 0.852 351 N CB -0.468 37.964 38.487 -0.093 0.000 1.018 351 N HN 0.061 nan 8.380 nan 0.000 0.423 352 S N 0.311 115.947 115.700 -0.107 0.000 2.356 352 S HA -0.061 4.405 4.470 -0.006 0.000 0.223 352 S C 2.242 176.844 174.600 0.005 0.000 1.032 352 S CA 0.878 59.028 58.200 -0.083 0.000 1.005 352 S CB -0.330 62.875 63.200 0.009 0.000 0.867 352 S HN 0.094 nan 8.310 nan 0.000 0.449 353 V N 1.814 121.729 119.914 0.003 0.000 2.343 353 V HA -0.197 3.919 4.120 -0.006 0.000 0.247 353 V C 2.374 178.477 176.094 0.015 0.000 1.051 353 V CA 1.870 64.190 62.300 0.034 0.000 1.036 353 V CB -0.542 31.245 31.823 -0.060 0.000 0.654 353 V HN 0.410 nan 8.190 nan 0.000 0.451 354 K N -0.308 120.067 120.400 -0.042 0.000 2.057 354 K HA -0.186 4.131 4.320 -0.006 0.000 0.207 354 K C 2.234 178.800 176.600 -0.057 0.000 1.049 354 K CA 1.981 58.240 56.287 -0.045 0.000 0.931 354 K CB -0.323 32.140 32.500 -0.061 0.000 0.714 354 K HN 0.494 nan 8.250 nan 0.000 0.440 355 T N 0.368 114.852 114.554 -0.117 0.000 2.708 355 T HA -0.120 4.227 4.350 -0.006 0.000 0.266 355 T C 1.464 176.050 174.700 -0.191 0.000 1.037 355 T CA 1.527 63.507 62.100 -0.200 0.000 1.146 355 T CB -0.289 68.376 68.868 -0.339 0.000 0.865 355 T HN 0.126 nan 8.240 nan 0.000 0.435 356 F N 1.241 121.119 119.950 -0.119 0.000 2.259 356 F HA 0.321 4.844 4.527 -0.006 0.000 0.298 356 F C 1.766 177.514 175.800 -0.086 0.000 1.088 356 F CA 0.676 58.546 58.000 -0.217 0.000 1.358 356 F CB -0.572 38.239 39.000 -0.315 0.000 1.040 356 F HN 0.380 nan 8.300 nan 0.000 0.505 357 G N 0.324 109.213 108.800 0.149 0.000 2.770 357 G HA2 -0.137 3.819 3.960 -0.006 0.000 0.686 357 G HA3 -0.137 3.819 3.960 -0.006 0.000 0.686 357 G C 0.484 175.445 174.900 0.103 0.000 1.180 357 G CA -0.203 44.961 45.100 0.106 0.000 0.767 357 G HN 0.394 nan 8.290 nan 0.000 0.646 358 E N -0.339 119.888 120.200 0.045 0.000 2.409 358 E HA -0.096 4.251 4.350 -0.006 0.000 0.198 358 E C 1.736 178.343 176.600 0.012 0.000 1.024 358 E CA 1.670 58.080 56.400 0.016 0.000 0.861 358 E CB -0.085 29.609 29.700 -0.010 0.000 0.788 358 E HN 0.947 nan 8.360 nan 0.000 0.521 359 T N -2.818 111.750 114.554 0.024 0.000 3.054 359 T HA 0.044 4.390 4.350 -0.006 0.000 0.255 359 T C 0.254 174.946 174.700 -0.014 0.000 1.035 359 T CA -0.428 61.670 62.100 -0.004 0.000 0.941 359 T CB -0.403 68.453 68.868 -0.021 0.000 1.026 359 T HN 0.264 nan 8.240 nan 0.000 0.533 360 H N 2.813 121.837 119.070 -0.077 0.000 2.848 360 H HA 0.220 4.777 4.556 0.002 0.000 0.341 360 H C -1.650 173.562 175.328 -0.195 0.000 1.060 360 H CA -1.346 54.607 56.048 -0.158 0.000 1.444 360 H CB 1.249 30.922 29.762 -0.148 0.000 1.446 360 H HN -0.055 nan 8.280 nan 0.000 0.583 361 P HA -0.158 nan 4.420 nan 0.000 0.222 361 P C 0.521 177.900 177.300 0.133 0.000 1.147 361 P CA 0.952 63.985 63.100 -0.112 0.000 0.790 361 P CB 0.167 31.749 31.700 -0.196 0.000 0.780 362 F N -0.267 119.709 119.950 0.044 0.000 2.802 362 F HA 0.036 4.562 4.527 -0.001 0.000 0.300 362 F C 1.855 177.428 175.800 -0.377 0.000 1.168 362 F CA 0.780 58.604 58.000 -0.293 0.000 1.433 362 F CB -1.870 36.656 39.000 -0.791 0.000 1.115 362 F HN 0.048 nan 8.300 nan 0.000 0.582 363 T N -3.253 111.266 114.554 -0.059 0.000 3.086 363 T HA 0.110 4.456 4.350 -0.006 0.000 0.250 363 T C 0.710 175.399 174.700 -0.017 0.000 1.074 363 T CA -0.222 61.858 62.100 -0.032 0.000 0.988 363 T CB -0.142 68.729 68.868 0.005 0.000 0.988 363 T HN -0.026 nan 8.240 nan 0.000 0.530 364 K N 0.575 120.981 120.400 0.010 0.000 2.295 364 K HA 0.322 4.639 4.320 -0.006 0.000 0.270 364 K C 0.736 177.326 176.600 -0.017 0.000 1.011 364 K CA -0.593 55.696 56.287 0.004 0.000 0.953 364 K CB 1.112 33.646 32.500 0.057 0.000 0.956 364 K HN -0.056 nan 8.250 nan 0.000 0.477 365 L N 2.838 124.002 121.223 -0.099 0.000 2.023 365 L HA -0.041 4.295 4.340 -0.006 0.000 0.205 365 L C 0.273 177.078 176.870 -0.109 0.000 1.073 365 L CA 1.538 56.255 54.840 -0.205 0.000 0.745 365 L CB 0.330 42.090 42.059 -0.500 0.000 0.900 365 L HN 0.319 nan 8.230 nan 0.000 0.435 366 V N 1.874 121.741 119.914 -0.079 0.000 2.385 366 V HA 0.309 4.425 4.120 -0.006 0.000 0.269 366 V C 0.078 176.248 176.094 0.127 0.000 1.043 366 V CA -0.512 61.847 62.300 0.099 0.000 0.906 366 V CB 0.768 32.709 31.823 0.196 0.000 0.995 366 V HN 0.132 nan 8.190 nan 0.000 0.467 367 V N 1.491 121.466 119.914 0.102 0.000 2.966 367 V HA 0.722 4.838 4.120 -0.006 0.000 0.317 367 V C -0.435 175.711 176.094 0.088 0.000 1.070 367 V CA -0.755 61.610 62.300 0.107 0.000 1.008 367 V CB 2.076 33.958 31.823 0.097 0.000 1.070 367 V HN 0.748 nan 8.190 nan 0.000 0.457 368 D N 1.559 122.022 120.400 0.105 0.000 2.461 368 D HA 0.374 5.010 4.640 -0.006 0.000 0.240 368 D C 0.302 176.665 176.300 0.104 0.000 1.094 368 D CA -0.286 53.768 54.000 0.091 0.000 0.868 368 D CB 1.153 42.002 40.800 0.081 0.000 1.062 368 D HN 0.600 nan 8.370 nan 0.000 0.530 369 L N 2.510 123.788 121.223 0.092 0.000 2.612 369 L HA 0.116 4.453 4.340 -0.006 0.000 0.230 369 L C 0.660 177.597 176.870 0.113 0.000 1.140 369 L CA 0.068 54.960 54.840 0.086 0.000 0.896 369 L CB -0.211 41.889 42.059 0.069 0.000 1.065 369 L HN 0.319 nan 8.230 nan 0.000 0.447 370 T N 1.336 115.955 114.554 0.109 0.000 2.750 370 T HA -0.095 4.251 4.350 -0.006 0.000 0.277 370 T C 0.506 175.285 174.700 0.131 0.000 0.996 370 T CA 0.333 62.499 62.100 0.109 0.000 1.195 370 T CB -0.038 68.880 68.868 0.082 0.000 0.963 370 T HN 0.340 nan 8.240 nan 0.000 0.516 371 D N 0.395 120.898 120.400 0.171 0.000 3.059 371 D HA -0.150 4.486 4.640 -0.006 0.000 0.220 371 D C -0.174 176.273 176.300 0.246 0.000 1.169 371 D CA 0.768 54.899 54.000 0.219 0.000 0.902 371 D CB -0.682 40.201 40.800 0.138 0.000 1.116 371 D HN 0.397 nan 8.370 nan 0.000 0.417 372 I N 1.046 121.723 120.570 0.179 0.000 2.404 372 I HA 0.163 4.329 4.170 -0.006 0.000 0.293 372 I C 0.607 176.534 176.117 -0.318 0.000 0.992 372 I CA -0.816 60.496 61.300 0.021 0.000 1.149 372 I CB 1.685 39.734 38.000 0.081 0.000 1.315 372 I HN -0.209 nan 8.210 nan 0.000 0.446 373 D N 8.855 128.805 120.400 -0.750 0.000 2.382 373 D HA 0.115 4.751 4.640 -0.006 0.000 0.259 373 D C -1.686 174.298 176.300 -0.527 0.000 1.224 373 D CA -1.630 51.691 54.000 -1.131 0.000 0.894 373 D CB 1.677 41.923 40.800 -0.923 0.000 1.127 373 D HN 0.188 nan 8.370 nan 0.000 0.487 374 P HA -0.126 nan 4.420 nan 0.000 0.217 374 P C 0.673 177.779 177.300 -0.322 0.000 1.148 374 P CA 0.840 63.704 63.100 -0.394 0.000 0.828 374 P CB 0.328 31.718 31.700 -0.517 0.000 0.783 375 D N -1.270 118.970 120.400 -0.267 0.000 2.218 375 D HA -0.084 4.552 4.640 -0.006 0.000 0.204 375 D C 1.850 178.112 176.300 -0.063 0.000 0.976 375 D CA 0.897 54.821 54.000 -0.126 0.000 0.853 375 D CB -0.400 40.371 40.800 -0.048 0.000 0.939 375 D HN 0.054 nan 8.370 nan 0.000 0.481 376 V N 0.744 120.586 119.914 -0.120 0.000 2.649 376 V HA -0.030 4.087 4.120 -0.006 0.000 0.248 376 V C 2.335 178.383 176.094 -0.077 0.000 1.054 376 V CA 1.335 63.615 62.300 -0.034 0.000 1.073 376 V CB -0.264 31.555 31.823 -0.008 0.000 0.699 376 V HN 0.147 nan 8.190 nan 0.000 0.463 377 A N -1.189 121.394 122.820 -0.394 0.000 2.016 377 A HA -0.045 4.271 4.320 -0.006 0.000 0.217 377 A C 1.163 178.564 177.584 -0.305 0.000 1.162 377 A CA 0.134 51.639 52.037 -0.886 0.000 0.662 377 A CB -0.494 17.861 19.000 -1.075 0.000 0.812 377 A HN 0.534 nan 8.150 nan 0.000 0.450 378 Y N 2.169 122.353 120.300 -0.194 0.000 2.810 378 Y HA 0.233 4.779 4.550 -0.007 0.000 0.332 378 Y C 0.713 176.698 175.900 0.141 0.000 1.243 378 Y CA 0.663 58.749 58.100 -0.023 0.000 1.537 378 Y CB 0.286 38.732 38.460 -0.024 0.000 1.265 378 Y HN 0.418 nan 8.280 nan 0.000 0.572 379 S N 1.344 116.774 115.700 -0.449 0.000 2.683 379 S HA 0.264 4.730 4.470 -0.006 0.000 0.269 379 S C 0.089 174.544 174.600 -0.242 0.000 1.165 379 S CA -0.385 57.685 58.200 -0.217 0.000 0.840 379 S CB 0.879 64.234 63.200 0.257 0.000 1.169 379 S HN 0.453 nan 8.310 nan 0.000 0.490 380 S N 0.326 115.964 115.700 -0.103 0.000 2.555 380 S HA 0.014 4.480 4.470 -0.006 0.000 0.230 380 S C 1.782 176.468 174.600 0.144 0.000 0.978 380 S CA 0.801 58.978 58.200 -0.038 0.000 0.934 380 S CB -0.598 62.547 63.200 -0.093 0.000 0.766 380 S HN 0.547 nan 8.310 nan 0.000 0.533 381 V N 3.304 123.303 119.914 0.143 0.000 2.233 381 V HA -0.152 3.964 4.120 -0.006 0.000 0.247 381 V C -0.310 175.878 176.094 0.156 0.000 1.050 381 V CA 1.845 64.222 62.300 0.127 0.000 1.010 381 V CB -1.760 30.125 31.823 0.103 0.000 0.637 381 V HN 0.364 nan 8.190 nan 0.000 0.444 382 P HA -0.168 nan 4.420 nan 0.000 0.218 382 P C 1.299 178.660 177.300 0.103 0.000 1.149 382 P CA 1.716 64.906 63.100 0.150 0.000 0.817 382 P CB -0.124 31.654 31.700 0.130 0.000 0.785 383 Y N 0.909 121.250 120.300 0.068 0.000 2.089 383 Y HA -0.139 4.407 4.550 -0.007 0.000 0.282 383 Y C 2.711 178.707 175.900 0.160 0.000 1.139 383 Y CA 1.512 59.673 58.100 0.101 0.000 1.123 383 Y CB -0.932 37.564 38.460 0.059 0.000 0.980 383 Y HN -0.052 nan 8.280 nan 0.000 0.493 384 E N -0.269 120.113 120.200 0.303 0.000 2.216 384 E HA -0.066 4.280 4.350 -0.006 0.000 0.192 384 E C 1.987 178.744 176.600 0.261 0.000 0.973 384 E CA 0.380 56.934 56.400 0.257 0.000 0.851 384 E CB -0.126 29.645 29.700 0.119 0.000 0.804 384 E HN 0.384 nan 8.360 nan 0.000 0.477 385 K N 0.770 121.267 120.400 0.162 0.000 2.097 385 K HA -0.065 4.251 4.320 -0.006 0.000 0.205 385 K C 2.065 178.769 176.600 0.173 0.000 1.050 385 K CA 1.226 57.597 56.287 0.140 0.000 0.938 385 K CB -0.178 32.335 32.500 0.023 0.000 0.718 385 K HN 0.105 nan 8.250 nan 0.000 0.442 386 G N 0.684 109.583 108.800 0.166 0.000 2.404 386 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.215 386 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.215 386 G C 1.313 176.347 174.900 0.224 0.000 1.174 386 G CA 0.628 45.852 45.100 0.206 0.000 0.780 386 G HN 0.397 nan 8.290 nan 0.000 0.537 387 F N 2.503 122.562 119.950 0.182 0.000 2.102 387 F HA 0.032 4.554 4.527 -0.007 0.000 0.298 387 F C 2.785 178.734 175.800 0.248 0.000 1.105 387 F CA 1.535 59.660 58.000 0.208 0.000 1.239 387 F CB -0.332 38.783 39.000 0.193 0.000 0.991 387 F HN 0.225 nan 8.300 nan 0.000 0.474 388 A N 0.507 123.524 122.820 0.327 0.000 1.940 388 A HA -0.202 4.114 4.320 -0.006 0.000 0.219 388 A C 2.117 179.774 177.584 0.121 0.000 1.176 388 A CA 1.839 54.111 52.037 0.391 0.000 0.631 388 A CB -1.304 18.133 19.000 0.728 0.000 0.814 388 A HN 0.541 nan 8.150 nan 0.000 0.446 389 L N -0.213 120.965 121.223 -0.075 0.000 2.017 389 L HA -0.093 4.243 4.340 -0.006 0.000 0.208 389 L C 2.257 178.861 176.870 -0.444 0.000 1.073 389 L CA 1.713 56.165 54.840 -0.647 0.000 0.745 389 L CB -0.573 41.153 42.059 -0.555 0.000 0.894 389 L HN 0.411 nan 8.230 nan 0.000 0.432 390 L N -1.911 119.118 121.223 -0.323 0.000 2.093 390 L HA -0.201 4.135 4.340 -0.006 0.000 0.208 390 L C 2.454 178.939 176.870 -0.641 0.000 1.085 390 L CA 1.122 55.681 54.840 -0.469 0.000 0.755 390 L CB -0.708 41.100 42.059 -0.419 0.000 0.904 390 L HN 0.266 nan 8.230 nan 0.000 0.435 391 F N -0.014 119.539 119.950 -0.662 0.000 2.146 391 F HA -0.258 4.265 4.527 -0.007 0.000 0.298 391 F C 2.580 178.124 175.800 -0.427 0.000 1.096 391 F CA 1.150 58.822 58.000 -0.546 0.000 1.275 391 F CB -0.580 37.997 39.000 -0.706 0.000 1.008 391 F HN 0.035 nan 8.300 nan 0.000 0.480 392 Y N 0.607 120.616 120.300 -0.484 0.000 2.128 392 Y HA -0.222 4.325 4.550 -0.006 0.000 0.284 392 Y C 2.037 177.585 175.900 -0.587 0.000 1.154 392 Y CA 1.962 59.757 58.100 -0.509 0.000 1.149 392 Y CB -0.816 37.389 38.460 -0.423 0.000 0.976 392 Y HN 0.097 nan 8.280 nan 0.000 0.505 393 L N 0.323 121.034 121.223 -0.853 0.000 2.083 393 L HA -0.195 4.141 4.340 -0.006 0.000 0.209 393 L C 2.625 178.928 176.870 -0.945 0.000 1.083 393 L CA 1.846 56.121 54.840 -0.941 0.000 0.752 393 L CB -0.733 40.903 42.059 -0.705 0.000 0.899 393 L HN 0.332 nan 8.230 nan 0.000 0.433 394 E N 0.352 119.890 120.200 -1.103 0.000 2.070 394 E HA -0.301 4.045 4.350 -0.006 0.000 0.197 394 E C 2.125 178.463 176.600 -0.437 0.000 1.004 394 E CA 1.689 57.672 56.400 -0.695 0.000 0.805 394 E CB -0.023 29.454 29.700 -0.371 0.000 0.744 394 E HN 0.566 nan 8.360 nan 0.000 0.451 395 Q N -0.145 119.327 119.800 -0.547 0.000 2.119 395 Q HA -0.143 4.193 4.340 -0.006 0.000 0.201 395 Q C 2.325 178.090 176.000 -0.391 0.000 0.972 395 Q CA 0.912 56.450 55.803 -0.441 0.000 0.847 395 Q CB -0.058 28.373 28.738 -0.512 0.000 0.903 395 Q HN 0.267 nan 8.270 nan 0.000 0.433 396 L N 0.316 121.220 121.223 -0.531 0.000 2.056 396 L HA -0.106 4.230 4.340 -0.006 0.000 0.207 396 L C 1.692 178.329 176.870 -0.388 0.000 1.078 396 L CA 1.640 56.179 54.840 -0.502 0.000 0.749 396 L CB -0.090 41.519 42.059 -0.750 0.000 0.901 396 L HN 0.164 nan 8.230 nan 0.000 0.433 397 L N -1.262 119.712 121.223 -0.415 0.000 2.592 397 L HA 0.316 4.653 4.340 -0.006 0.000 0.227 397 L C 1.196 177.974 176.870 -0.153 0.000 1.127 397 L CA 0.558 55.175 54.840 -0.370 0.000 0.884 397 L CB -0.166 41.494 42.059 -0.665 0.000 1.065 397 L HN 0.475 nan 8.230 nan 0.000 0.457 398 G N -0.862 107.865 108.800 -0.122 0.000 2.159 398 G HA2 0.086 4.042 3.960 -0.006 0.000 0.170 398 G HA3 0.086 4.042 3.960 -0.006 0.000 0.170 398 G C 0.418 175.330 174.900 0.021 0.000 1.007 398 G CA -0.345 44.733 45.100 -0.035 0.000 0.672 398 G HN 0.747 nan 8.290 nan 0.000 0.507 399 G N -0.985 107.828 108.800 0.021 0.000 2.423 399 G HA2 0.411 4.367 3.960 -0.006 0.000 0.684 399 G HA3 0.411 4.367 3.960 -0.006 0.000 0.684 399 G C -1.243 173.782 174.900 0.208 0.000 1.309 399 G CA 0.238 45.387 45.100 0.082 0.000 0.950 399 G HN 0.508 nan 8.290 nan 0.000 0.587 400 P HA -0.031 nan 4.420 nan 0.000 0.217 400 P C 1.354 178.839 177.300 0.308 0.000 1.150 400 P CA 1.643 64.983 63.100 0.400 0.000 0.832 400 P CB 0.131 32.102 31.700 0.451 0.000 0.787 401 E N -0.162 120.165 120.200 0.212 0.000 2.051 401 E HA -0.138 4.208 4.350 -0.006 0.000 0.192 401 E C 2.250 178.966 176.600 0.194 0.000 0.991 401 E CA 0.997 57.490 56.400 0.155 0.000 0.799 401 E CB -0.497 29.274 29.700 0.118 0.000 0.748 401 E HN 0.254 nan 8.360 nan 0.000 0.449 402 I N 0.210 120.923 120.570 0.239 0.000 2.179 402 I HA -0.260 3.907 4.170 -0.006 0.000 0.242 402 I C 2.283 178.654 176.117 0.423 0.000 1.088 402 I CA 0.972 62.456 61.300 0.306 0.000 1.357 402 I CB -0.174 38.007 38.000 0.302 0.000 1.051 402 I HN 0.050 nan 8.210 nan 0.000 0.409 403 F N 0.983 121.118 119.950 0.310 0.000 2.234 403 F HA -0.124 4.398 4.527 -0.007 0.000 0.299 403 F C 2.164 178.179 175.800 0.359 0.000 1.087 403 F CA 1.323 59.548 58.000 0.374 0.000 1.340 403 F CB -0.109 39.054 39.000 0.271 0.000 1.031 403 F HN -0.094 nan 8.300 nan 0.000 0.500 404 L N -0.723 120.699 121.223 0.333 0.000 2.141 404 L HA -0.134 4.203 4.340 -0.006 0.000 0.209 404 L C 2.750 179.636 176.870 0.026 0.000 1.094 404 L CA 1.167 56.099 54.840 0.154 0.000 0.763 404 L CB -1.383 40.690 42.059 0.024 0.000 0.908 404 L HN 0.266 nan 8.230 nan 0.000 0.437 405 G N 0.036 108.875 108.800 0.064 0.000 2.476 405 G HA2 -0.371 3.585 3.960 -0.006 0.000 0.218 405 G HA3 -0.371 3.585 3.960 -0.006 0.000 0.218 405 G C 1.463 176.242 174.900 -0.201 0.000 1.164 405 G CA 0.954 46.078 45.100 0.041 0.000 0.768 405 G HN 0.357 nan 8.290 nan 0.000 0.560 406 F N 1.053 120.646 119.950 -0.596 0.000 2.102 406 F HA -0.007 4.516 4.527 -0.007 0.000 0.298 406 F C 2.281 177.766 175.800 -0.525 0.000 1.105 406 F CA 1.377 58.676 58.000 -1.168 0.000 1.239 406 F CB -0.524 37.833 39.000 -1.071 0.000 0.991 406 F HN 0.107 nan 8.300 nan 0.000 0.474 407 L N 1.158 122.047 121.223 -0.557 0.000 2.013 407 L HA -0.237 4.099 4.340 -0.006 0.000 0.212 407 L C 2.548 179.289 176.870 -0.215 0.000 1.073 407 L CA 2.287 56.925 54.840 -0.338 0.000 0.753 407 L CB -1.027 41.048 42.059 0.027 0.000 0.890 407 L HN 0.267 nan 8.230 nan 0.000 0.432 408 K N -1.092 119.197 120.400 -0.184 0.000 2.057 408 K HA -0.151 4.165 4.320 -0.006 0.000 0.207 408 K C 1.995 178.503 176.600 -0.154 0.000 1.049 408 K CA 1.238 57.445 56.287 -0.135 0.000 0.931 408 K CB -0.230 32.212 32.500 -0.095 0.000 0.714 408 K HN 0.443 nan 8.250 nan 0.000 0.440 409 A N 0.432 123.139 122.820 -0.189 0.000 1.902 409 A HA -0.206 4.110 4.320 -0.006 0.000 0.217 409 A C 2.049 179.491 177.584 -0.237 0.000 1.181 409 A CA 1.503 53.481 52.037 -0.098 0.000 0.623 409 A CB -0.889 18.151 19.000 0.066 0.000 0.818 409 A HN 0.606 nan 8.150 nan 0.000 0.443 410 Y N 0.700 120.720 120.300 -0.467 0.000 2.145 410 Y HA -0.188 4.358 4.550 -0.007 0.000 0.286 410 Y C 2.260 177.923 175.900 -0.394 0.000 1.145 410 Y CA 2.013 59.765 58.100 -0.579 0.000 1.148 410 Y CB -0.538 37.505 38.460 -0.695 0.000 0.981 410 Y HN 0.047 nan 8.280 nan 0.000 0.507 411 V N 1.052 120.742 119.914 -0.372 0.000 2.295 411 V HA -0.268 3.848 4.120 -0.006 0.000 0.246 411 V C 2.546 178.445 176.094 -0.325 0.000 1.049 411 V CA 2.282 64.383 62.300 -0.332 0.000 1.024 411 V CB -0.719 31.072 31.823 -0.052 0.000 0.648 411 V HN 0.453 nan 8.190 nan 0.000 0.447 412 E N 0.793 120.827 120.200 -0.276 0.000 2.051 412 E HA -0.287 4.059 4.350 -0.006 0.000 0.192 412 E C 2.245 178.623 176.600 -0.369 0.000 0.991 412 E CA 1.948 58.199 56.400 -0.248 0.000 0.799 412 E CB -0.114 29.482 29.700 -0.173 0.000 0.748 412 E HN 0.552 nan 8.360 nan 0.000 0.449 413 K N -0.429 119.612 120.400 -0.599 0.000 2.063 413 K HA -0.129 4.187 4.320 -0.006 0.000 0.208 413 K C 1.488 177.571 176.600 -0.861 0.000 1.048 413 K CA 1.457 57.211 56.287 -0.890 0.000 0.928 413 K CB -0.356 31.181 32.500 -1.605 0.000 0.713 413 K HN 0.076 nan 8.250 nan 0.000 0.442 414 F N 0.587 120.234 119.950 -0.505 0.000 2.639 414 F HA 0.378 4.902 4.527 -0.005 0.000 0.302 414 F C 0.185 175.764 175.800 -0.367 0.000 1.097 414 F CA -0.529 57.214 58.000 -0.428 0.000 1.294 414 F CB 0.014 38.690 39.000 -0.540 0.000 1.027 414 F HN -0.255 nan 8.300 nan 0.000 0.550 415 S N 0.239 115.779 115.700 -0.267 0.000 2.546 415 S HA -0.018 4.448 4.470 -0.006 0.000 0.290 415 S C 0.052 174.447 174.600 -0.341 0.000 1.290 415 S CA 0.331 58.262 58.200 -0.449 0.000 1.069 415 S CB -0.417 62.434 63.200 -0.582 0.000 0.846 415 S HN 0.522 nan 8.310 nan 0.000 0.495 416 Y N -0.547 119.701 120.300 -0.086 0.000 4.841 416 Y HA -0.242 4.304 4.550 -0.006 0.000 0.242 416 Y C 0.526 176.395 175.900 -0.053 0.000 1.002 416 Y CA 0.481 58.534 58.100 -0.078 0.000 2.011 416 Y CB -1.586 36.811 38.460 -0.105 0.000 1.554 416 Y HN 0.398 nan 8.280 nan 0.000 0.618 417 K N 0.310 120.722 120.400 0.020 0.000 2.306 417 K HA 0.801 5.118 4.320 -0.006 0.000 0.236 417 K C -0.132 176.441 176.600 -0.045 0.000 1.013 417 K CA -0.871 55.424 56.287 0.013 0.000 0.857 417 K CB 2.000 34.533 32.500 0.055 0.000 1.214 417 K HN -0.076 nan 8.250 nan 0.000 0.449 418 S N 1.053 116.715 115.700 -0.064 0.000 2.473 418 S HA 0.670 5.136 4.470 -0.006 0.000 0.307 418 S C -0.007 174.493 174.600 -0.167 0.000 1.094 418 S CA -0.851 57.281 58.200 -0.112 0.000 1.070 418 S CB 0.594 63.740 63.200 -0.090 0.000 1.019 418 S HN 0.566 nan 8.310 nan 0.000 0.480 419 I N -0.221 120.204 120.570 -0.242 0.000 3.042 419 I HA 0.817 4.983 4.170 -0.006 0.000 0.310 419 I C -0.116 175.803 176.117 -0.330 0.000 1.117 419 I CA -0.883 60.217 61.300 -0.333 0.000 1.003 419 I CB 2.252 39.888 38.000 -0.606 0.000 1.228 419 I HN 0.577 nan 8.210 nan 0.000 0.443 420 T N -0.917 113.420 114.554 -0.360 0.000 2.937 420 T HA 0.348 4.694 4.350 -0.006 0.000 0.283 420 T C 0.899 175.440 174.700 -0.265 0.000 1.012 420 T CA -0.105 61.647 62.100 -0.581 0.000 0.997 420 T CB 1.411 69.952 68.868 -0.545 0.000 1.136 420 T HN 0.699 nan 8.240 nan 0.000 0.551 421 T N 0.959 115.438 114.554 -0.126 0.000 2.699 421 T HA -0.131 4.215 4.350 -0.006 0.000 0.268 421 T C 1.458 176.392 174.700 0.390 0.000 1.036 421 T CA 1.722 64.049 62.100 0.377 0.000 1.147 421 T CB -0.595 68.698 68.868 0.709 0.000 0.862 421 T HN 0.654 nan 8.240 nan 0.000 0.446 422 D N 1.052 121.590 120.400 0.230 0.000 2.144 422 D HA -0.091 4.546 4.640 -0.006 0.000 0.199 422 D C 1.962 178.350 176.300 0.147 0.000 0.984 422 D CA 0.880 54.986 54.000 0.178 0.000 0.834 422 D CB -0.325 40.545 40.800 0.118 0.000 0.955 422 D HN 0.369 nan 8.370 nan 0.000 0.465 423 D N -0.215 120.236 120.400 0.085 0.000 2.117 423 D HA -0.158 4.478 4.640 -0.006 0.000 0.197 423 D C 1.902 178.334 176.300 0.221 0.000 0.987 423 D CA 0.602 54.639 54.000 0.061 0.000 0.829 423 D CB -0.465 40.195 40.800 -0.233 0.000 0.961 423 D HN 0.361 nan 8.370 nan 0.000 0.460 424 W N 2.367 123.703 121.300 0.061 0.000 2.355 424 W HA -0.161 4.495 4.660 -0.006 0.000 0.309 424 W C 2.345 179.082 176.519 0.363 0.000 1.206 424 W CA 1.648 59.163 57.345 0.284 0.000 1.284 424 W CB -0.137 29.431 29.460 0.179 0.000 1.145 424 W HN -0.166 nan 8.180 nan 0.000 0.502 425 K N 0.121 120.662 120.400 0.235 0.000 2.097 425 K HA -0.228 4.089 4.320 -0.006 0.000 0.206 425 K C 1.887 178.426 176.600 -0.102 0.000 1.049 425 K CA 1.890 58.067 56.287 -0.183 0.000 0.933 425 K CB -0.627 31.827 32.500 -0.077 0.000 0.717 425 K HN 0.064 nan 8.250 nan 0.000 0.442 426 D N -0.077 120.350 120.400 0.044 0.000 2.097 426 D HA -0.178 4.458 4.640 -0.006 0.000 0.195 426 D C 1.725 178.143 176.300 0.197 0.000 0.989 426 D CA 1.012 55.066 54.000 0.090 0.000 0.827 426 D CB -0.089 40.799 40.800 0.146 0.000 0.966 426 D HN 0.175 nan 8.370 nan 0.000 0.456 427 F N 1.200 121.258 119.950 0.179 0.000 2.186 427 F HA -0.131 4.392 4.527 -0.007 0.000 0.299 427 F C 2.145 178.074 175.800 0.215 0.000 1.090 427 F CA 0.600 58.745 58.000 0.241 0.000 1.307 427 F CB -0.458 38.800 39.000 0.429 0.000 1.019 427 F HN -0.083 nan 8.300 nan 0.000 0.489 428 L N -0.387 120.794 121.223 -0.070 0.000 2.012 428 L HA -0.272 4.064 4.340 -0.006 0.000 0.210 428 L C 2.117 178.886 176.870 -0.168 0.000 1.073 428 L CA 1.998 56.622 54.840 -0.361 0.000 0.748 428 L CB -1.227 40.386 42.059 -0.743 0.000 0.891 428 L HN 0.182 nan 8.230 nan 0.000 0.431 429 Y N -0.931 119.249 120.300 -0.200 0.000 2.224 429 Y HA -0.238 4.308 4.550 -0.006 0.000 0.289 429 Y C 3.039 178.879 175.900 -0.100 0.000 1.146 429 Y CA 1.798 59.836 58.100 -0.104 0.000 1.182 429 Y CB -0.715 37.681 38.460 -0.106 0.000 0.983 429 Y HN 0.366 nan 8.280 nan 0.000 0.524 430 S N -1.016 114.681 115.700 -0.005 0.000 2.345 430 S HA -0.275 4.191 4.470 -0.006 0.000 0.220 430 S C 2.040 176.504 174.600 -0.227 0.000 1.031 430 S CA 1.302 59.452 58.200 -0.084 0.000 0.996 430 S CB -0.811 62.361 63.200 -0.047 0.000 0.882 430 S HN 0.537 nan 8.310 nan 0.000 0.445 431 Y N 0.633 120.583 120.300 -0.583 0.000 2.165 431 Y HA -0.024 4.522 4.550 -0.006 0.000 0.286 431 Y C 0.870 176.394 175.900 -0.626 0.000 1.155 431 Y CA 1.699 59.384 58.100 -0.692 0.000 1.164 431 Y CB -0.206 37.708 38.460 -0.910 0.000 0.978 431 Y HN 0.339 nan 8.280 nan 0.000 0.513 432 F N 1.386 121.219 119.950 -0.194 0.000 2.916 432 F HA 0.199 4.722 4.527 -0.007 0.000 0.294 432 F C 1.581 177.250 175.800 -0.220 0.000 1.189 432 F CA -0.487 57.383 58.000 -0.217 0.000 1.369 432 F CB -0.354 38.507 39.000 -0.231 0.000 0.961 432 F HN 0.058 nan 8.300 nan 0.000 0.508 433 K N -1.167 119.179 120.400 -0.090 0.000 2.152 433 K HA -0.172 4.144 4.320 -0.006 0.000 0.206 433 K C 0.645 177.221 176.600 -0.039 0.000 1.048 433 K CA 1.811 58.067 56.287 -0.052 0.000 0.933 433 K CB -0.160 32.305 32.500 -0.058 0.000 0.721 433 K HN 0.071 nan 8.250 nan 0.000 0.447 434 D N 1.097 121.468 120.400 -0.048 0.000 2.363 434 D HA -0.010 4.626 4.640 -0.006 0.000 0.226 434 D C 0.500 176.788 176.300 -0.020 0.000 1.020 434 D CA 0.875 54.855 54.000 -0.033 0.000 0.892 434 D CB 0.300 41.073 40.800 -0.044 0.000 0.900 434 D HN 0.337 nan 8.370 nan 0.000 0.531 435 K N -0.020 120.371 120.400 -0.016 0.000 2.592 435 K HA 0.118 4.434 4.320 -0.006 0.000 0.203 435 K C 1.243 177.774 176.600 -0.115 0.000 1.070 435 K CA -0.083 56.170 56.287 -0.056 0.000 1.062 435 K CB 1.493 33.958 32.500 -0.060 0.000 0.814 435 K HN -0.162 nan 8.250 nan 0.000 0.502 436 V N 1.218 121.077 119.914 -0.091 0.000 2.469 436 V HA -0.263 3.853 4.120 -0.006 0.000 0.251 436 V C 1.169 177.241 176.094 -0.038 0.000 1.064 436 V CA 2.146 64.383 62.300 -0.106 0.000 1.066 436 V CB -0.019 31.815 31.823 0.018 0.000 0.667 436 V HN 0.341 nan 8.190 nan 0.000 0.461 437 D N -0.313 120.075 120.400 -0.020 0.000 2.144 437 D HA -0.112 4.524 4.640 -0.006 0.000 0.200 437 D C 2.175 178.460 176.300 -0.025 0.000 0.978 437 D CA 1.543 55.544 54.000 0.001 0.000 0.833 437 D CB -0.265 40.533 40.800 -0.002 0.000 0.961 437 D HN 0.451 nan 8.370 nan 0.000 0.470 438 V N 1.124 120.990 119.914 -0.080 0.000 2.295 438 V HA -0.202 3.914 4.120 -0.006 0.000 0.246 438 V C 2.652 178.662 176.094 -0.141 0.000 1.049 438 V CA 1.102 63.325 62.300 -0.128 0.000 1.024 438 V CB -0.481 31.228 31.823 -0.190 0.000 0.648 438 V HN 0.189 nan 8.190 nan 0.000 0.447 439 L N 0.108 121.231 121.223 -0.166 0.000 2.083 439 L HA -0.203 4.133 4.340 -0.006 0.000 0.209 439 L C 2.112 179.110 176.870 0.213 0.000 1.083 439 L CA 1.908 56.688 54.840 -0.100 0.000 0.752 439 L CB -0.766 40.993 42.059 -0.500 0.000 0.899 439 L HN 0.450 nan 8.230 nan 0.000 0.433 440 N N -0.696 118.124 118.700 0.200 0.000 2.512 440 N HA -0.152 4.584 4.740 -0.006 0.000 0.183 440 N C 1.562 177.173 175.510 0.169 0.000 1.073 440 N CA 0.300 53.527 53.050 0.294 0.000 0.911 440 N CB 0.072 38.698 38.487 0.231 0.000 0.964 440 N HN 0.448 nan 8.380 nan 0.000 0.447 441 Q N 0.185 120.024 119.800 0.065 0.000 2.389 441 Q HA 0.068 4.405 4.340 -0.006 0.000 0.204 441 Q C 0.006 176.004 176.000 -0.004 0.000 0.944 441 Q CA 0.227 56.045 55.803 0.026 0.000 0.908 441 Q CB 0.521 29.255 28.738 -0.007 0.000 1.002 441 Q HN 0.129 nan 8.270 nan 0.000 0.493 442 V N 2.372 122.217 119.914 -0.114 0.000 2.655 442 V HA -0.053 4.063 4.120 -0.006 0.000 0.300 442 V C 0.269 176.197 176.094 -0.276 0.000 1.044 442 V CA -0.042 62.064 62.300 -0.324 0.000 1.095 442 V CB 0.873 32.041 31.823 -1.093 0.000 0.952 442 V HN 0.132 nan 8.190 nan 0.000 0.485 443 D N 3.877 124.250 120.400 -0.045 0.000 2.551 443 D HA 0.079 4.715 4.640 -0.006 0.000 0.223 443 D C 0.690 177.084 176.300 0.156 0.000 1.144 443 D CA -0.094 53.947 54.000 0.068 0.000 1.025 443 D CB 0.043 40.875 40.800 0.053 0.000 1.085 443 D HN 0.581 nan 8.370 nan 0.000 0.506 444 W N 1.968 123.436 121.300 0.280 0.000 2.358 444 W HA -0.163 4.492 4.660 -0.008 0.000 0.303 444 W C 2.250 178.905 176.519 0.226 0.000 1.208 444 W CA 0.579 58.083 57.345 0.265 0.000 1.274 444 W CB -0.326 29.281 29.460 0.244 0.000 1.138 444 W HN 0.346 nan 8.180 nan 0.000 0.515 445 N N 0.422 119.386 118.700 0.441 0.000 2.166 445 N HA -0.183 4.554 4.740 -0.006 0.000 0.186 445 N C 1.692 177.352 175.510 0.250 0.000 1.019 445 N CA 2.175 55.461 53.050 0.392 0.000 0.856 445 N CB -0.458 38.206 38.487 0.295 0.000 0.993 445 N HN 0.057 nan 8.380 nan 0.000 0.426 446 A N -0.496 122.409 122.820 0.141 0.000 1.854 446 A HA -0.060 4.257 4.320 -0.006 0.000 0.214 446 A C 2.044 179.593 177.584 -0.059 0.000 1.192 446 A CA 1.162 53.195 52.037 -0.008 0.000 0.611 446 A CB -1.343 17.583 19.000 -0.124 0.000 0.832 446 A HN 0.552 nan 8.150 nan 0.000 0.442 447 W N 0.107 121.353 121.300 -0.090 0.000 2.335 447 W HA -0.127 4.530 4.660 -0.006 0.000 0.311 447 W C 2.124 178.496 176.519 -0.244 0.000 1.213 447 W CA 1.494 58.742 57.345 -0.163 0.000 1.274 447 W CB -0.249 29.111 29.460 -0.166 0.000 1.148 447 W HN 0.228 nan 8.180 nan 0.000 0.498 448 L N -2.487 118.713 121.223 -0.037 0.000 2.202 448 L HA -0.087 4.249 4.340 -0.006 0.000 0.205 448 L C 1.264 177.798 176.870 -0.560 0.000 1.083 448 L CA 0.917 55.461 54.840 -0.493 0.000 0.790 448 L CB -0.474 41.045 42.059 -0.899 0.000 0.942 448 L HN 0.019 nan 8.230 nan 0.000 0.452 449 Y N -1.648 118.702 120.300 0.083 0.000 2.471 449 Y HA 0.270 4.817 4.550 -0.006 0.000 0.249 449 Y C 0.941 176.854 175.900 0.021 0.000 1.116 449 Y CA -0.709 57.426 58.100 0.058 0.000 1.240 449 Y CB 0.333 38.844 38.460 0.086 0.000 1.251 449 Y HN -0.133 nan 8.280 nan 0.000 0.527 450 S N 3.443 119.197 115.700 0.090 0.000 2.541 450 S HA 0.401 4.867 4.470 -0.006 0.000 0.283 450 S C -2.459 172.126 174.600 -0.024 0.000 1.196 450 S CA -1.294 56.923 58.200 0.027 0.000 1.062 450 S CB 1.360 64.553 63.200 -0.012 0.000 1.009 450 S HN -0.047 nan 8.310 nan 0.000 0.502 451 P HA 0.469 nan 4.420 nan 0.000 0.274 451 P C 0.477 177.737 177.300 -0.066 0.000 1.256 451 P CA 0.176 63.256 63.100 -0.034 0.000 0.795 451 P CB 0.184 31.872 31.700 -0.019 0.000 1.038 452 G N -0.720 108.043 108.800 -0.063 0.000 2.698 452 G HA2 -0.173 3.784 3.960 -0.006 0.000 0.225 452 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.225 452 G C -0.749 174.057 174.900 -0.157 0.000 1.345 452 G CA -0.613 44.435 45.100 -0.087 0.000 0.871 452 G HN 0.574 nan 8.290 nan 0.000 0.540 453 L N 1.684 122.799 121.223 -0.180 0.000 2.483 453 L HA 0.281 4.618 4.340 -0.006 0.000 0.276 453 L C -1.279 175.407 176.870 -0.307 0.000 1.213 453 L CA -1.251 53.428 54.840 -0.268 0.000 0.843 453 L CB 0.244 42.185 42.059 -0.196 0.000 1.107 453 L HN 0.427 nan 8.230 nan 0.000 0.487 454 P HA 0.002 nan 4.420 nan 0.000 0.269 454 P C -1.996 174.944 177.300 -0.600 0.000 1.211 454 P CA -0.818 61.805 63.100 -0.795 0.000 0.781 454 P CB -0.063 31.014 31.700 -1.039 0.000 0.877 455 P HA 0.069 nan 4.420 nan 0.000 0.236 455 P C 0.070 177.181 177.300 -0.314 0.000 1.177 455 P CA 1.439 64.270 63.100 -0.448 0.000 0.773 455 P CB 0.509 31.944 31.700 -0.442 0.000 0.878 456 I N -0.070 120.273 120.570 -0.378 0.000 2.569 456 I HA 0.292 4.458 4.170 -0.006 0.000 0.290 456 I C -0.015 176.036 176.117 -0.110 0.000 1.088 456 I CA -1.101 60.069 61.300 -0.215 0.000 1.047 456 I CB 2.972 40.783 38.000 -0.314 0.000 1.237 456 I HN -0.197 nan 8.210 nan 0.000 0.421 457 K N 7.080 127.396 120.400 -0.139 0.000 2.183 457 K HA 0.538 4.854 4.320 -0.006 0.000 0.274 457 K C -2.439 174.031 176.600 -0.216 0.000 1.009 457 K CA -1.287 54.790 56.287 -0.350 0.000 0.888 457 K CB 1.423 33.560 32.500 -0.605 0.000 1.078 457 K HN 0.218 nan 8.250 nan 0.000 0.459 458 P HA 0.014 nan 4.420 nan 0.000 0.271 458 P C -1.117 175.932 177.300 -0.418 0.000 1.244 458 P CA -0.314 62.604 63.100 -0.304 0.000 0.793 458 P CB 0.426 31.881 31.700 -0.408 0.000 0.984 459 N N 0.714 119.152 118.700 -0.437 0.000 2.472 459 N HA 0.210 4.946 4.740 -0.006 0.000 0.277 459 N C -0.857 174.493 175.510 -0.266 0.000 1.081 459 N CA 0.103 53.009 53.050 -0.240 0.000 0.973 459 N CB 0.217 38.617 38.487 -0.144 0.000 1.105 459 N HN 0.359 nan 8.380 nan 0.000 0.470 460 Y N -0.458 119.937 120.300 0.159 0.000 2.376 460 Y HA 0.164 4.710 4.550 -0.007 0.000 0.340 460 Y C 0.346 176.430 175.900 0.307 0.000 0.965 460 Y CA -1.182 57.120 58.100 0.338 0.000 1.078 460 Y CB 1.289 39.868 38.460 0.198 0.000 1.193 460 Y HN 0.445 nan 8.280 nan 0.000 0.452 461 D N 2.427 123.167 120.400 0.566 0.000 2.488 461 D HA 0.035 4.672 4.640 -0.006 0.000 0.238 461 D C 0.521 176.979 176.300 0.262 0.000 1.138 461 D CA 0.399 54.532 54.000 0.223 0.000 0.873 461 D CB 0.774 41.553 40.800 -0.035 0.000 1.183 461 D HN 0.428 nan 8.370 nan 0.000 0.458 462 M N 2.338 122.045 119.600 0.178 0.000 2.333 462 M HA 0.018 4.494 4.480 -0.006 0.000 0.257 462 M C 1.658 178.055 176.300 0.162 0.000 1.078 462 M CA 0.167 55.569 55.300 0.170 0.000 1.005 462 M CB -0.491 32.185 32.600 0.128 0.000 1.444 462 M HN 0.430 nan 8.290 nan 0.000 0.496 463 T N 1.925 116.562 114.554 0.140 0.000 2.620 463 T HA -0.175 4.171 4.350 -0.006 0.000 0.267 463 T C 1.869 176.643 174.700 0.125 0.000 1.044 463 T CA 1.571 63.737 62.100 0.111 0.000 1.161 463 T CB -0.292 68.626 68.868 0.085 0.000 0.862 463 T HN 0.366 nan 8.240 nan 0.000 0.438 464 L N 0.352 121.675 121.223 0.166 0.000 2.418 464 L HA 0.043 4.380 4.340 -0.006 0.000 0.218 464 L C 2.633 179.663 176.870 0.268 0.000 1.125 464 L CA 0.723 55.634 54.840 0.117 0.000 0.835 464 L CB -0.440 41.587 42.059 -0.055 0.000 0.953 464 L HN 0.287 nan 8.230 nan 0.000 0.454 465 T N -1.099 113.674 114.554 0.365 0.000 2.978 465 T HA -0.057 4.289 4.350 -0.006 0.000 0.262 465 T C 1.555 176.387 174.700 0.219 0.000 1.063 465 T CA 0.888 63.197 62.100 0.349 0.000 1.140 465 T CB -0.217 68.785 68.868 0.224 0.000 0.886 465 T HN 0.373 nan 8.240 nan 0.000 0.470 466 N N 1.650 120.450 118.700 0.167 0.000 2.060 466 N HA -0.173 4.563 4.740 -0.006 0.000 0.195 466 N C 2.148 177.737 175.510 0.131 0.000 1.028 466 N CA 1.243 54.370 53.050 0.129 0.000 0.861 466 N CB -0.213 38.335 38.487 0.102 0.000 1.029 466 N HN 0.363 nan 8.380 nan 0.000 0.428 467 A N 0.435 123.330 122.820 0.125 0.000 1.972 467 A HA -0.131 4.185 4.320 -0.006 0.000 0.219 467 A C 2.409 180.082 177.584 0.148 0.000 1.169 467 A CA 1.040 53.143 52.037 0.110 0.000 0.635 467 A CB -0.774 18.269 19.000 0.072 0.000 0.810 467 A HN 0.501 nan 8.150 nan 0.000 0.446 468 C N -0.714 118.705 119.300 0.199 0.000 2.453 468 C HA -0.013 4.443 4.460 -0.006 0.000 0.277 468 C C 2.517 177.688 174.990 0.302 0.000 1.262 468 C CA 0.795 59.981 59.018 0.279 0.000 1.718 468 C CB -1.321 26.603 27.740 0.308 0.000 2.031 468 C HN 0.625 nan 8.230 nan 0.000 0.480 469 I N 1.689 122.391 120.570 0.220 0.000 2.252 469 I HA -0.184 3.982 4.170 -0.006 0.000 0.245 469 I C 2.827 179.069 176.117 0.208 0.000 1.102 469 I CA 1.528 62.942 61.300 0.189 0.000 1.385 469 I CB -0.631 37.450 38.000 0.134 0.000 1.064 469 I HN 0.272 nan 8.210 nan 0.000 0.414 470 A N 0.768 123.698 122.820 0.184 0.000 1.883 470 A HA -0.241 4.075 4.320 -0.006 0.000 0.217 470 A C 2.257 179.982 177.584 0.235 0.000 1.186 470 A CA 1.742 53.882 52.037 0.172 0.000 0.624 470 A CB -0.852 18.224 19.000 0.127 0.000 0.822 470 A HN 0.376 nan 8.150 nan 0.000 0.444 471 L N -0.367 121.019 121.223 0.272 0.000 2.056 471 L HA -0.062 4.274 4.340 -0.006 0.000 0.207 471 L C 2.642 179.915 176.870 0.671 0.000 1.078 471 L CA 2.425 57.482 54.840 0.362 0.000 0.749 471 L CB -0.773 41.350 42.059 0.108 0.000 0.901 471 L HN 0.370 nan 8.230 nan 0.000 0.433 472 S N -1.249 114.875 115.700 0.706 0.000 2.359 472 S HA -0.240 4.227 4.470 -0.006 0.000 0.224 472 S C 1.992 176.847 174.600 0.425 0.000 1.035 472 S CA 1.424 59.967 58.200 0.571 0.000 1.018 472 S CB -0.233 63.123 63.200 0.261 0.000 0.876 472 S HN 0.570 nan 8.310 nan 0.000 0.448 473 Q N 0.758 120.750 119.800 0.320 0.000 2.124 473 Q HA -0.015 4.321 4.340 -0.006 0.000 0.202 473 Q C 2.422 178.583 176.000 0.269 0.000 0.977 473 Q CA 1.145 57.093 55.803 0.242 0.000 0.850 473 Q CB -0.459 28.383 28.738 0.173 0.000 0.901 473 Q HN 0.591 nan 8.270 nan 0.000 0.429 474 R N -0.765 119.921 120.500 0.309 0.000 2.096 474 R HA -0.188 4.148 4.340 -0.006 0.000 0.240 474 R C 2.125 178.656 176.300 0.385 0.000 1.139 474 R CA 1.673 57.952 56.100 0.299 0.000 0.952 474 R CB -0.340 30.160 30.300 0.333 0.000 0.854 474 R HN 0.323 nan 8.270 nan 0.000 0.436 475 W N 0.636 122.154 121.300 0.363 0.000 2.381 475 W HA -0.039 4.618 4.660 -0.006 0.000 0.301 475 W C 2.045 178.733 176.519 0.281 0.000 1.205 475 W CA 0.639 58.123 57.345 0.232 0.000 1.285 475 W CB -0.274 29.253 29.460 0.112 0.000 1.133 475 W HN -0.000 nan 8.180 nan 0.000 0.521 476 I N -0.048 120.776 120.570 0.424 0.000 2.315 476 I HA -0.271 3.895 4.170 -0.006 0.000 0.248 476 I C 2.473 178.722 176.117 0.220 0.000 1.117 476 I CA 1.870 63.328 61.300 0.262 0.000 1.404 476 I CB -0.768 37.334 38.000 0.171 0.000 1.071 476 I HN 0.011 nan 8.210 nan 0.000 0.419 477 T N -1.296 113.388 114.554 0.217 0.000 3.100 477 T HA 0.317 4.664 4.350 -0.006 0.000 0.253 477 T C 0.924 175.727 174.700 0.172 0.000 1.118 477 T CA 0.062 62.257 62.100 0.158 0.000 1.058 477 T CB -0.287 68.650 68.868 0.116 0.000 0.953 477 T HN 0.196 nan 8.240 nan 0.000 0.515 478 A N 1.501 124.470 122.820 0.248 0.000 2.498 478 A HA 0.517 4.833 4.320 -0.006 0.000 0.239 478 A C 0.259 178.006 177.584 0.273 0.000 1.068 478 A CA -0.231 51.923 52.037 0.196 0.000 0.766 478 A CB 0.147 19.252 19.000 0.175 0.000 1.003 478 A HN 0.433 nan 8.150 nan 0.000 0.497 479 K N 0.125 120.598 120.400 0.123 0.000 2.288 479 K HA 0.333 4.649 4.320 -0.006 0.000 0.234 479 K C 1.240 177.880 176.600 0.067 0.000 1.037 479 K CA -0.162 56.208 56.287 0.137 0.000 0.914 479 K CB 0.582 33.122 32.500 0.066 0.000 1.197 479 K HN 0.791 nan 8.250 nan 0.000 0.471 480 E N 0.881 121.132 120.200 0.085 0.000 2.114 480 E HA -0.288 4.058 4.350 -0.006 0.000 0.199 480 E C 0.680 177.258 176.600 -0.036 0.000 1.008 480 E CA 2.156 58.572 56.400 0.027 0.000 0.810 480 E CB 0.020 29.742 29.700 0.037 0.000 0.739 480 E HN 0.649 nan 8.360 nan 0.000 0.456 481 D N -0.135 120.245 120.400 -0.035 0.000 2.371 481 D HA -0.146 4.490 4.640 -0.006 0.000 0.221 481 D C 0.809 177.044 176.300 -0.108 0.000 0.986 481 D CA 0.620 54.584 54.000 -0.061 0.000 0.899 481 D CB -0.190 40.582 40.800 -0.047 0.000 0.902 481 D HN 0.231 nan 8.370 nan 0.000 0.530 482 D N 0.200 120.520 120.400 -0.133 0.000 2.333 482 D HA 0.049 4.685 4.640 -0.006 0.000 0.208 482 D C 2.200 178.296 176.300 -0.340 0.000 0.984 482 D CA 0.001 53.857 54.000 -0.240 0.000 0.873 482 D CB 0.352 41.017 40.800 -0.225 0.000 0.935 482 D HN 0.294 nan 8.370 nan 0.000 0.521 483 L N 0.872 121.970 121.223 -0.208 0.000 2.131 483 L HA -0.183 4.153 4.340 -0.006 0.000 0.210 483 L C 2.193 178.992 176.870 -0.117 0.000 1.092 483 L CA 0.864 55.629 54.840 -0.125 0.000 0.759 483 L CB -0.444 41.552 42.059 -0.105 0.000 0.903 483 L HN 0.009 nan 8.230 nan 0.000 0.435 484 N N 0.078 118.688 118.700 -0.150 0.000 2.205 484 N HA -0.207 4.529 4.740 -0.006 0.000 0.186 484 N C 1.969 177.369 175.510 -0.183 0.000 1.015 484 N CA 1.416 54.390 53.050 -0.128 0.000 0.862 484 N CB 0.018 38.438 38.487 -0.111 0.000 0.986 484 N HN 0.328 nan 8.380 nan 0.000 0.429 485 S N -1.267 114.230 115.700 -0.338 0.000 2.453 485 S HA -0.010 4.456 4.470 -0.006 0.000 0.231 485 S C 0.411 174.747 174.600 -0.440 0.000 1.005 485 S CA 0.003 57.955 58.200 -0.413 0.000 0.949 485 S CB -0.627 62.251 63.200 -0.536 0.000 0.774 485 S HN 0.155 nan 8.310 nan 0.000 0.510 486 F N 2.879 122.678 119.950 -0.252 0.000 2.459 486 F HA 0.551 5.074 4.527 -0.006 0.000 0.346 486 F C 0.922 176.666 175.800 -0.092 0.000 1.128 486 F CA -0.594 57.285 58.000 -0.201 0.000 1.268 486 F CB 0.340 39.110 39.000 -0.383 0.000 1.161 486 F HN 0.225 nan 8.300 nan 0.000 0.583 487 N N 0.266 119.103 118.700 0.229 0.000 2.598 487 N HA 0.292 5.028 4.740 -0.006 0.000 0.263 487 N C 0.159 175.825 175.510 0.260 0.000 1.254 487 N CA -0.002 53.135 53.050 0.145 0.000 0.863 487 N CB 1.880 40.408 38.487 0.067 0.000 1.586 487 N HN 0.562 nan 8.380 nan 0.000 0.491 488 A N 0.868 123.794 122.820 0.177 0.000 2.032 488 A HA -0.174 4.142 4.320 -0.006 0.000 0.221 488 A C 1.853 179.496 177.584 0.098 0.000 1.165 488 A CA 2.711 54.853 52.037 0.176 0.000 0.645 488 A CB -1.118 17.928 19.000 0.078 0.000 0.807 488 A HN 0.849 nan 8.150 nan 0.000 0.453 489 T N -2.525 112.076 114.554 0.079 0.000 3.007 489 T HA -0.125 4.221 4.350 -0.006 0.000 0.270 489 T C 1.127 175.846 174.700 0.031 0.000 1.107 489 T CA 1.294 63.415 62.100 0.036 0.000 1.118 489 T CB -0.475 68.407 68.868 0.024 0.000 0.889 489 T HN 0.411 nan 8.240 nan 0.000 0.506 490 D N 1.813 122.265 120.400 0.086 0.000 2.190 490 D HA -0.046 4.591 4.640 -0.006 0.000 0.200 490 D C 1.714 177.957 176.300 -0.095 0.000 0.992 490 D CA 0.940 54.973 54.000 0.055 0.000 0.854 490 D CB -0.202 40.731 40.800 0.222 0.000 0.936 490 D HN 0.467 nan 8.370 nan 0.000 0.462 491 L N -0.146 120.980 121.223 -0.161 0.000 2.607 491 L HA 0.138 4.474 4.340 -0.006 0.000 0.228 491 L C 2.114 178.919 176.870 -0.110 0.000 1.123 491 L CA -0.117 54.592 54.840 -0.217 0.000 0.890 491 L CB -0.002 41.880 42.059 -0.295 0.000 1.103 491 L HN -0.115 nan 8.230 nan 0.000 0.468 492 K N 0.951 121.311 120.400 -0.066 0.000 2.077 492 K HA -0.222 4.094 4.320 -0.006 0.000 0.213 492 K C 0.703 177.280 176.600 -0.039 0.000 1.051 492 K CA 1.934 58.197 56.287 -0.040 0.000 0.929 492 K CB 0.129 32.615 32.500 -0.024 0.000 0.715 492 K HN 0.290 nan 8.250 nan 0.000 0.451 493 D N -0.036 120.341 120.400 -0.039 0.000 2.463 493 D HA 0.106 4.743 4.640 -0.006 0.000 0.224 493 D C -0.459 175.819 176.300 -0.037 0.000 1.174 493 D CA 0.096 54.077 54.000 -0.032 0.000 0.829 493 D CB 0.383 41.170 40.800 -0.021 0.000 0.993 493 D HN 0.159 nan 8.370 nan 0.000 0.497 494 L N 1.430 122.624 121.223 -0.049 0.000 2.295 494 L HA 0.231 4.568 4.340 -0.006 0.000 0.285 494 L C 1.060 177.908 176.870 -0.036 0.000 1.035 494 L CA -0.573 54.241 54.840 -0.043 0.000 0.806 494 L CB 1.670 43.693 42.059 -0.060 0.000 1.214 494 L HN -0.080 nan 8.230 nan 0.000 0.426 495 S N 0.514 116.198 115.700 -0.027 0.000 2.624 495 S HA 0.081 4.547 4.470 -0.006 0.000 0.263 495 S C 1.297 175.892 174.600 -0.008 0.000 1.287 495 S CA -0.136 58.057 58.200 -0.010 0.000 0.990 495 S CB 1.365 64.583 63.200 0.031 0.000 0.950 495 S HN 0.743 nan 8.310 nan 0.000 0.561 496 S N 0.397 116.060 115.700 -0.061 0.000 2.383 496 S HA -0.251 4.216 4.470 -0.006 0.000 0.229 496 S C 1.480 176.019 174.600 -0.103 0.000 1.030 496 S CA 1.675 59.799 58.200 -0.126 0.000 1.002 496 S CB -1.280 61.785 63.200 -0.224 0.000 0.829 496 S HN 0.877 nan 8.310 nan 0.000 0.467 497 H N 1.550 120.655 119.070 0.058 0.000 2.353 497 H HA 0.042 4.594 4.556 -0.007 0.000 0.300 497 H C 2.545 178.026 175.328 0.256 0.000 1.090 497 H CA 1.885 58.044 56.048 0.184 0.000 1.327 497 H CB -0.300 29.604 29.762 0.235 0.000 1.383 497 H HN 0.518 nan 8.280 nan 0.000 0.508 498 Q N 0.062 119.991 119.800 0.216 0.000 2.123 498 Q HA -0.051 4.285 4.340 -0.006 0.000 0.199 498 Q C 2.219 178.345 176.000 0.210 0.000 0.966 498 Q CA 0.765 56.701 55.803 0.221 0.000 0.845 498 Q CB 0.090 28.864 28.738 0.061 0.000 0.907 498 Q HN 0.456 nan 8.270 nan 0.000 0.439 499 L N 0.668 121.958 121.223 0.111 0.000 2.046 499 L HA -0.220 4.116 4.340 -0.006 0.000 0.208 499 L C 2.222 179.144 176.870 0.088 0.000 1.077 499 L CA 1.191 56.082 54.840 0.085 0.000 0.747 499 L CB -0.523 41.528 42.059 -0.014 0.000 0.896 499 L HN 0.310 nan 8.230 nan 0.000 0.432 500 N N 0.233 118.970 118.700 0.061 0.000 2.104 500 N HA -0.258 4.478 4.740 -0.006 0.000 0.190 500 N C 1.771 177.323 175.510 0.070 0.000 1.024 500 N CA 1.523 54.596 53.050 0.038 0.000 0.853 500 N CB 0.028 38.557 38.487 0.070 0.000 1.008 500 N HN 0.187 nan 8.380 nan 0.000 0.424 501 E N -0.430 119.879 120.200 0.181 0.000 2.072 501 E HA -0.138 4.208 4.350 -0.006 0.000 0.191 501 E C 1.731 178.405 176.600 0.124 0.000 0.985 501 E CA 0.836 57.322 56.400 0.142 0.000 0.801 501 E CB -0.676 29.175 29.700 0.253 0.000 0.750 501 E HN 0.463 nan 8.360 nan 0.000 0.452 502 F N 0.691 120.675 119.950 0.056 0.000 2.091 502 F HA -0.166 4.357 4.527 -0.006 0.000 0.299 502 F C 1.739 177.531 175.800 -0.014 0.000 1.103 502 F CA 1.593 59.614 58.000 0.035 0.000 1.228 502 F CB -0.432 38.585 39.000 0.028 0.000 0.984 502 F HN 0.080 nan 8.300 nan 0.000 0.477 503 L N -0.055 120.954 121.223 -0.357 0.000 2.093 503 L HA -0.118 4.218 4.340 -0.006 0.000 0.208 503 L C 2.842 179.522 176.870 -0.315 0.000 1.085 503 L CA 1.081 55.632 54.840 -0.482 0.000 0.755 503 L CB -1.122 40.746 42.059 -0.318 0.000 0.904 503 L HN 0.273 nan 8.230 nan 0.000 0.435 504 A N -0.740 121.971 122.820 -0.182 0.000 1.902 504 A HA -0.225 4.091 4.320 -0.006 0.000 0.217 504 A C 2.257 179.760 177.584 -0.135 0.000 1.181 504 A CA 1.327 53.286 52.037 -0.131 0.000 0.623 504 A CB -0.402 18.553 19.000 -0.076 0.000 0.818 504 A HN 0.387 nan 8.150 nan 0.000 0.443 505 Q N -0.537 119.188 119.800 -0.125 0.000 2.096 505 Q HA -0.142 4.194 4.340 -0.006 0.000 0.204 505 Q C 2.217 178.139 176.000 -0.130 0.000 0.982 505 Q CA 2.159 57.910 55.803 -0.088 0.000 0.850 505 Q CB -0.881 27.845 28.738 -0.020 0.000 0.901 505 Q HN 0.700 nan 8.270 nan 0.000 0.422 506 T N 1.787 116.188 114.554 -0.256 0.000 2.812 506 T HA -0.096 4.250 4.350 -0.006 0.000 0.264 506 T C 1.891 176.479 174.700 -0.187 0.000 1.042 506 T CA 0.670 62.620 62.100 -0.251 0.000 1.140 506 T CB -0.282 68.301 68.868 -0.474 0.000 0.870 506 T HN 0.081 nan 8.240 nan 0.000 0.445 507 L N 1.472 122.570 121.223 -0.208 0.000 2.127 507 L HA -0.094 4.242 4.340 -0.006 0.000 0.211 507 L C 2.353 179.141 176.870 -0.135 0.000 1.089 507 L CA 1.695 56.428 54.840 -0.178 0.000 0.757 507 L CB -0.711 41.227 42.059 -0.202 0.000 0.899 507 L HN 0.259 nan 8.230 nan 0.000 0.434 508 Q N -0.997 118.735 119.800 -0.112 0.000 2.291 508 Q HA -0.167 4.169 4.340 -0.006 0.000 0.206 508 Q C 1.410 177.370 176.000 -0.067 0.000 0.976 508 Q CA 1.124 56.879 55.803 -0.081 0.000 0.875 508 Q CB 0.065 28.767 28.738 -0.060 0.000 0.927 508 Q HN 0.388 nan 8.270 nan 0.000 0.450 509 R N -0.585 119.874 120.500 -0.068 0.000 2.432 509 R HA 0.261 4.597 4.340 -0.006 0.000 0.260 509 R C -0.261 175.998 176.300 -0.069 0.000 0.935 509 R CA 0.002 56.071 56.100 -0.052 0.000 1.080 509 R CB 0.672 30.957 30.300 -0.026 0.000 1.155 509 R HN 0.041 nan 8.270 nan 0.000 0.531 510 A N 2.370 125.134 122.820 -0.094 0.000 2.445 510 A HA 0.358 4.674 4.320 -0.006 0.000 0.242 510 A C -1.883 175.640 177.584 -0.102 0.000 1.075 510 A CA -0.899 51.071 52.037 -0.110 0.000 0.777 510 A CB -0.235 18.681 19.000 -0.141 0.000 1.013 510 A HN 0.031 nan 8.150 nan 0.000 0.493 511 P HA 0.534 nan 4.420 nan 0.000 0.279 511 P C -0.983 176.248 177.300 -0.115 0.000 1.252 511 P CA -0.412 62.612 63.100 -0.127 0.000 0.811 511 P CB 0.815 32.434 31.700 -0.136 0.000 1.035 512 L N 2.662 123.811 121.223 -0.123 0.000 2.365 512 L HA 0.550 4.887 4.340 -0.006 0.000 0.267 512 L C -2.143 174.622 176.870 -0.175 0.000 1.033 512 L CA -2.190 52.567 54.840 -0.139 0.000 0.802 512 L CB 0.277 42.289 42.059 -0.078 0.000 1.267 512 L HN 0.284 nan 8.230 nan 0.000 0.457 513 P HA 0.007 nan 4.420 nan 0.000 0.267 513 P C 0.467 177.700 177.300 -0.111 0.000 1.200 513 P CA -0.250 62.724 63.100 -0.210 0.000 0.772 513 P CB 0.498 32.003 31.700 -0.324 0.000 0.855 514 L N 3.701 124.862 121.223 -0.103 0.000 2.046 514 L HA -0.068 4.268 4.340 -0.006 0.000 0.208 514 L C 2.203 178.969 176.870 -0.172 0.000 1.077 514 L CA 2.527 57.272 54.840 -0.158 0.000 0.747 514 L CB -1.600 40.375 42.059 -0.140 0.000 0.896 514 L HN 0.534 nan 8.230 nan 0.000 0.432 515 G N -2.058 106.713 108.800 -0.048 0.000 2.450 515 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.220 515 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.220 515 G C 1.298 176.250 174.900 0.086 0.000 1.130 515 G CA 1.117 46.216 45.100 -0.002 0.000 0.760 515 G HN 0.537 nan 8.290 nan 0.000 0.557 516 H N 0.318 119.388 119.070 0.000 0.000 2.321 516 H HA 0.007 4.559 4.556 -0.006 0.000 0.300 516 H C 2.650 177.995 175.328 0.028 0.000 1.087 516 H CA 0.955 57.091 56.048 0.148 0.000 1.319 516 H CB -0.175 29.712 29.762 0.209 0.000 1.379 516 H HN 0.204 nan 8.280 nan 0.000 0.501 517 I N 0.984 121.568 120.570 0.022 0.000 2.286 517 I HA -0.211 3.955 4.170 -0.006 0.000 0.248 517 I C 1.994 177.956 176.117 -0.258 0.000 1.115 517 I CA 1.273 62.519 61.300 -0.089 0.000 1.392 517 I CB -0.860 37.048 38.000 -0.154 0.000 1.065 517 I HN 0.238 nan 8.210 nan 0.000 0.418 518 K N 0.155 120.234 120.400 -0.536 0.000 2.057 518 K HA -0.207 4.109 4.320 -0.006 0.000 0.207 518 K C 2.238 178.718 176.600 -0.201 0.000 1.049 518 K CA 1.206 57.105 56.287 -0.648 0.000 0.931 518 K CB -0.140 32.005 32.500 -0.592 0.000 0.714 518 K HN 0.032 nan 8.250 nan 0.000 0.440 519 R N 1.355 121.804 120.500 -0.085 0.000 2.081 519 R HA -0.024 4.313 4.340 -0.006 0.000 0.235 519 R C 2.082 178.351 176.300 -0.051 0.000 1.131 519 R CA 1.396 57.501 56.100 0.008 0.000 0.960 519 R CB -0.369 30.010 30.300 0.131 0.000 0.856 519 R HN 0.148 nan 8.270 nan 0.000 0.436 520 M N -0.029 119.467 119.600 -0.173 0.000 2.108 520 M HA -0.249 4.227 4.480 -0.006 0.000 0.261 520 M C 2.084 178.131 176.300 -0.422 0.000 1.066 520 M CA 2.186 57.160 55.300 -0.543 0.000 1.107 520 M CB -0.147 32.139 32.600 -0.524 0.000 1.356 520 M HN 0.212 nan 8.290 nan 0.000 0.406 521 Q N 0.625 120.396 119.800 -0.048 0.000 2.079 521 Q HA -0.230 4.106 4.340 -0.006 0.000 0.200 521 Q C 1.672 177.653 176.000 -0.033 0.000 0.974 521 Q CA 2.318 58.165 55.803 0.072 0.000 0.840 521 Q CB -0.409 28.691 28.738 0.603 0.000 0.898 521 Q HN 0.657 nan 8.270 nan 0.000 0.430 522 E N -0.812 119.373 120.200 -0.024 0.000 2.085 522 E HA -0.173 4.174 4.350 -0.006 0.000 0.194 522 E C 1.668 178.214 176.600 -0.090 0.000 0.994 522 E CA 2.034 58.418 56.400 -0.027 0.000 0.801 522 E CB 0.046 29.738 29.700 -0.014 0.000 0.743 522 E HN 0.387 nan 8.360 nan 0.000 0.453 523 V N -2.156 117.637 119.914 -0.201 0.000 3.125 523 V HA 0.023 4.139 4.120 -0.006 0.000 0.249 523 V C 1.472 177.467 176.094 -0.165 0.000 1.113 523 V CA 0.564 62.739 62.300 -0.209 0.000 1.106 523 V CB -0.431 31.247 31.823 -0.242 0.000 0.768 523 V HN 0.181 nan 8.190 nan 0.000 0.468 524 Y N 0.548 120.614 120.300 -0.389 0.000 2.462 524 Y HA 0.388 4.934 4.550 -0.007 0.000 0.253 524 Y C 1.351 176.875 175.900 -0.627 0.000 1.095 524 Y CA -0.724 56.976 58.100 -0.666 0.000 1.283 524 Y CB -0.963 36.658 38.460 -1.399 0.000 1.138 524 Y HN 0.479 nan 8.280 nan 0.000 0.522 525 N N 0.317 118.823 118.700 -0.323 0.000 2.714 525 N HA -0.247 4.489 4.740 -0.006 0.000 0.253 525 N C -0.061 175.349 175.510 -0.167 0.000 1.024 525 N CA -0.120 52.831 53.050 -0.165 0.000 0.726 525 N CB -0.925 37.523 38.487 -0.064 0.000 0.908 525 N HN 0.067 nan 8.380 nan 0.000 0.542 526 F N 0.495 120.200 119.950 -0.408 0.000 2.333 526 F HA -0.057 4.466 4.527 -0.006 0.000 0.300 526 F C 2.224 177.805 175.800 -0.364 0.000 1.083 526 F CA 0.665 58.256 58.000 -0.683 0.000 1.395 526 F CB -0.436 37.530 39.000 -1.723 0.000 1.056 526 F HN 0.291 nan 8.300 nan 0.000 0.529 527 N N 0.298 119.085 118.700 0.144 0.000 2.348 527 N HA -0.139 4.597 4.740 -0.006 0.000 0.185 527 N C 1.915 177.508 175.510 0.137 0.000 1.019 527 N CA 1.154 54.376 53.050 0.286 0.000 0.880 527 N CB -0.411 38.229 38.487 0.255 0.000 0.965 527 N HN 0.267 nan 8.380 nan 0.000 0.437 528 A N 0.043 122.910 122.820 0.078 0.000 2.169 528 A HA 0.159 4.475 4.320 -0.006 0.000 0.212 528 A C 0.929 178.537 177.584 0.040 0.000 1.153 528 A CA -0.075 51.990 52.037 0.048 0.000 0.756 528 A CB -0.015 19.002 19.000 0.028 0.000 0.813 528 A HN 0.136 nan 8.150 nan 0.000 0.471 529 I N 1.161 121.759 120.570 0.047 0.000 2.371 529 I HA 0.091 4.257 4.170 -0.006 0.000 0.290 529 I C 0.222 176.349 176.117 0.016 0.000 1.028 529 I CA -0.364 60.950 61.300 0.023 0.000 1.345 529 I CB 0.910 38.915 38.000 0.008 0.000 1.407 529 I HN 0.188 nan 8.210 nan 0.000 0.501 530 N N 3.958 122.660 118.700 0.003 0.000 2.236 530 N HA -0.019 4.717 4.740 -0.006 0.000 0.196 530 N C 0.452 175.953 175.510 -0.015 0.000 1.114 530 N CA 0.051 53.099 53.050 -0.002 0.000 0.859 530 N CB 0.093 38.580 38.487 0.001 0.000 0.982 530 N HN 0.565 nan 8.380 nan 0.000 0.493 531 N N 2.141 120.828 118.700 -0.021 0.000 2.315 531 N HA -0.088 4.649 4.740 -0.006 0.000 0.270 531 N C 1.239 176.718 175.510 -0.052 0.000 1.329 531 N CA 0.269 53.303 53.050 -0.027 0.000 0.860 531 N CB 0.773 39.234 38.487 -0.042 0.000 1.095 531 N HN 0.161 nan 8.380 nan 0.000 0.487 532 S N 3.636 119.306 115.700 -0.050 0.000 2.382 532 S HA -0.112 4.354 4.470 -0.006 0.000 0.228 532 S C 1.289 175.679 174.600 -0.350 0.000 1.027 532 S CA 0.640 58.720 58.200 -0.201 0.000 0.991 532 S CB -0.042 63.111 63.200 -0.078 0.000 0.823 532 S HN 0.612 nan 8.310 nan 0.000 0.469 533 E N 1.560 121.711 120.200 -0.082 0.000 2.051 533 E HA -0.029 4.317 4.350 -0.006 0.000 0.192 533 E C 2.179 178.787 176.600 0.014 0.000 0.991 533 E CA 1.235 57.658 56.400 0.040 0.000 0.799 533 E CB -0.479 29.308 29.700 0.145 0.000 0.748 533 E HN 0.605 nan 8.360 nan 0.000 0.449 534 I N 0.727 121.273 120.570 -0.040 0.000 2.179 534 I HA -0.274 3.892 4.170 -0.006 0.000 0.242 534 I C 2.863 178.939 176.117 -0.068 0.000 1.088 534 I CA 1.151 62.397 61.300 -0.090 0.000 1.357 534 I CB -0.256 37.661 38.000 -0.138 0.000 1.051 534 I HN 0.024 nan 8.210 nan 0.000 0.409 535 R N 0.628 121.098 120.500 -0.050 0.000 2.081 535 R HA -0.233 4.103 4.340 -0.006 0.000 0.235 535 R C 2.456 178.757 176.300 0.002 0.000 1.131 535 R CA 1.658 57.773 56.100 0.026 0.000 0.960 535 R CB -0.423 29.874 30.300 -0.005 0.000 0.856 535 R HN 0.254 nan 8.270 nan 0.000 0.436 536 F N 1.505 121.280 119.950 -0.291 0.000 2.065 536 F HA -0.227 4.296 4.527 -0.007 0.000 0.298 536 F C 2.084 177.793 175.800 -0.152 0.000 1.112 536 F CA 1.864 59.677 58.000 -0.311 0.000 1.212 536 F CB -0.245 38.412 39.000 -0.571 0.000 0.975 536 F HN -0.069 nan 8.300 nan 0.000 0.476 537 R N -0.475 119.834 120.500 -0.318 0.000 2.092 537 R HA -0.202 4.134 4.340 -0.006 0.000 0.231 537 R C 2.410 178.565 176.300 -0.240 0.000 1.119 537 R CA 1.563 57.418 56.100 -0.408 0.000 0.970 537 R CB -1.109 29.065 30.300 -0.210 0.000 0.864 537 R HN 0.670 nan 8.270 nan 0.000 0.440 538 W N 1.641 122.748 121.300 -0.321 0.000 2.355 538 W HA -0.196 4.460 4.660 -0.006 0.000 0.309 538 W C 1.310 177.724 176.519 -0.173 0.000 1.206 538 W CA 1.146 58.348 57.345 -0.239 0.000 1.284 538 W CB -0.170 29.165 29.460 -0.207 0.000 1.145 538 W HN 0.058 nan 8.180 nan 0.000 0.502 539 L N 0.698 121.702 121.223 -0.365 0.000 2.083 539 L HA -0.193 4.143 4.340 -0.006 0.000 0.209 539 L C 2.879 179.494 176.870 -0.425 0.000 1.083 539 L CA 1.236 55.781 54.840 -0.491 0.000 0.752 539 L CB -0.869 41.016 42.059 -0.291 0.000 0.899 539 L HN -0.040 nan 8.230 nan 0.000 0.433 540 R N -0.166 120.080 120.500 -0.422 0.000 2.073 540 R HA -0.197 4.139 4.340 -0.006 0.000 0.234 540 R C 2.252 178.348 176.300 -0.339 0.000 1.134 540 R CA 1.389 57.253 56.100 -0.394 0.000 0.952 540 R CB -0.584 29.401 30.300 -0.525 0.000 0.850 540 R HN 0.196 nan 8.270 nan 0.000 0.433 541 L N 0.728 121.749 121.223 -0.336 0.000 2.046 541 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 541 L C 2.192 178.873 176.870 -0.316 0.000 1.077 541 L CA 1.684 56.358 54.840 -0.276 0.000 0.747 541 L CB -0.520 41.430 42.059 -0.182 0.000 0.896 541 L HN 0.187 nan 8.230 nan 0.000 0.432 542 C N -0.477 118.546 119.300 -0.461 0.000 2.432 542 C HA -0.144 4.312 4.460 -0.006 0.000 0.277 542 C C 2.691 177.520 174.990 -0.269 0.000 1.249 542 C CA 0.609 59.400 59.018 -0.377 0.000 1.725 542 C CB -0.932 26.474 27.740 -0.557 0.000 2.028 542 C HN 0.561 nan 8.230 nan 0.000 0.477 543 I N 0.777 121.165 120.570 -0.303 0.000 2.252 543 I HA -0.176 3.991 4.170 -0.006 0.000 0.245 543 I C 2.536 178.390 176.117 -0.440 0.000 1.102 543 I CA 1.620 62.734 61.300 -0.309 0.000 1.385 543 I CB -1.610 36.286 38.000 -0.173 0.000 1.064 543 I HN 0.523 nan 8.210 nan 0.000 0.414 544 Q N 0.067 119.676 119.800 -0.319 0.000 2.224 544 Q HA -0.083 4.253 4.340 -0.006 0.000 0.203 544 Q C 1.841 177.658 176.000 -0.304 0.000 0.970 544 Q CA 1.242 56.874 55.803 -0.284 0.000 0.865 544 Q CB -0.051 28.562 28.738 -0.210 0.000 0.922 544 Q HN 0.365 nan 8.270 nan 0.000 0.445 545 S N 0.361 115.882 115.700 -0.298 0.000 2.605 545 S HA 0.046 4.513 4.470 -0.006 0.000 0.217 545 S C -0.227 174.201 174.600 -0.286 0.000 0.958 545 S CA -0.083 57.971 58.200 -0.244 0.000 0.919 545 S CB 0.353 63.442 63.200 -0.185 0.000 0.780 545 S HN 0.202 nan 8.310 nan 0.000 0.507 546 K N -0.094 119.980 120.400 -0.543 0.000 3.167 546 K HA -0.155 4.161 4.320 -0.006 0.000 0.272 546 K C -0.892 175.627 176.600 -0.136 0.000 1.137 546 K CA 0.495 56.313 56.287 -0.781 0.000 0.800 546 K CB -2.180 30.105 32.500 -0.358 0.000 1.253 546 K HN 0.551 nan 8.250 nan 0.000 0.497 547 W N 2.743 123.884 121.300 -0.266 0.000 2.416 547 W HA 0.231 4.887 4.660 -0.007 0.000 0.318 547 W C 1.107 177.672 176.519 0.076 0.000 1.150 547 W CA -1.055 56.249 57.345 -0.069 0.000 1.392 547 W CB 0.021 29.402 29.460 -0.132 0.000 1.311 547 W HN 0.198 nan 8.180 nan 0.000 0.436 548 E N 1.959 122.391 120.200 0.388 0.000 2.160 548 E HA -0.248 4.098 4.350 -0.006 0.000 0.195 548 E C 1.141 177.683 176.600 -0.097 0.000 0.991 548 E CA 1.617 58.134 56.400 0.195 0.000 0.810 548 E CB 0.284 30.081 29.700 0.160 0.000 0.742 548 E HN 0.395 nan 8.360 nan 0.000 0.466 549 D N 0.407 120.568 120.400 -0.398 0.000 2.182 549 D HA -0.139 4.498 4.640 -0.006 0.000 0.201 549 D C 1.687 177.637 176.300 -0.583 0.000 0.986 549 D CA 1.181 54.825 54.000 -0.593 0.000 0.847 549 D CB -0.166 40.028 40.800 -1.009 0.000 0.942 549 D HN 0.197 nan 8.370 nan 0.000 0.467 550 A N 0.016 122.461 122.820 -0.626 0.000 2.119 550 A HA -0.012 4.304 4.320 -0.006 0.000 0.216 550 A C 2.178 179.621 177.584 -0.234 0.000 1.152 550 A CA 0.221 51.997 52.037 -0.434 0.000 0.708 550 A CB -0.496 18.258 19.000 -0.410 0.000 0.805 550 A HN 0.177 nan 8.150 nan 0.000 0.460 551 I N 0.792 121.277 120.570 -0.142 0.000 2.127 551 I HA -0.193 3.973 4.170 -0.006 0.000 0.241 551 I C -0.253 175.798 176.117 -0.110 0.000 1.075 551 I CA 1.718 62.972 61.300 -0.077 0.000 1.334 551 I CB -1.048 36.927 38.000 -0.041 0.000 1.040 551 I HN 0.257 nan 8.210 nan 0.000 0.405 552 P HA -0.147 nan 4.420 nan 0.000 0.217 552 P C 1.958 179.191 177.300 -0.112 0.000 1.150 552 P CA 1.575 64.613 63.100 -0.103 0.000 0.832 552 P CB -0.065 31.580 31.700 -0.092 0.000 0.787 553 L N -0.430 120.712 121.223 -0.134 0.000 2.017 553 L HA -0.138 4.198 4.340 -0.006 0.000 0.208 553 L C 2.815 179.607 176.870 -0.130 0.000 1.073 553 L CA 1.789 56.556 54.840 -0.122 0.000 0.745 553 L CB -1.410 40.566 42.059 -0.139 0.000 0.894 553 L HN -0.049 nan 8.230 nan 0.000 0.432 554 A N 0.193 122.919 122.820 -0.157 0.000 1.898 554 A HA -0.141 4.175 4.320 -0.006 0.000 0.216 554 A C 2.276 179.736 177.584 -0.207 0.000 1.181 554 A CA 1.315 53.251 52.037 -0.168 0.000 0.620 554 A CB -0.686 18.214 19.000 -0.167 0.000 0.819 554 A HN 0.333 nan 8.150 nan 0.000 0.442 555 L N -0.579 120.524 121.223 -0.201 0.000 2.046 555 L HA -0.212 4.124 4.340 -0.006 0.000 0.208 555 L C 2.648 179.388 176.870 -0.216 0.000 1.077 555 L CA 1.963 56.654 54.840 -0.249 0.000 0.747 555 L CB -0.368 41.595 42.059 -0.159 0.000 0.896 555 L HN 0.481 nan 8.230 nan 0.000 0.432 556 K N 0.294 120.610 120.400 -0.140 0.000 2.002 556 K HA -0.248 4.068 4.320 -0.006 0.000 0.209 556 K C 2.254 178.795 176.600 -0.099 0.000 1.048 556 K CA 1.774 58.002 56.287 -0.098 0.000 0.930 556 K CB -0.130 32.330 32.500 -0.066 0.000 0.714 556 K HN 0.147 nan 8.250 nan 0.000 0.438 557 M N 0.242 119.781 119.600 -0.102 0.000 2.159 557 M HA -0.123 4.353 4.480 -0.006 0.000 0.263 557 M C 1.919 178.170 176.300 -0.082 0.000 1.063 557 M CA 1.709 56.964 55.300 -0.075 0.000 1.110 557 M CB -0.070 32.487 32.600 -0.071 0.000 1.374 557 M HN 0.274 nan 8.290 nan 0.000 0.411 558 A N -0.443 122.269 122.820 -0.180 0.000 2.019 558 A HA -0.141 4.175 4.320 -0.006 0.000 0.219 558 A C 2.041 179.541 177.584 -0.140 0.000 1.164 558 A CA 2.063 53.950 52.037 -0.251 0.000 0.644 558 A CB -0.915 17.653 19.000 -0.720 0.000 0.805 558 A HN 0.703 nan 8.150 nan 0.000 0.449 559 T N -4.358 110.100 114.554 -0.161 0.000 2.969 559 T HA 0.187 4.533 4.350 -0.006 0.000 0.250 559 T C 1.355 176.030 174.700 -0.041 0.000 1.021 559 T CA 0.623 62.636 62.100 -0.146 0.000 1.003 559 T CB -0.005 68.611 68.868 -0.420 0.000 1.040 559 T HN 0.466 nan 8.240 nan 0.000 0.492 560 E N 1.183 121.370 120.200 -0.023 0.000 2.358 560 E HA 0.054 4.400 4.350 -0.006 0.000 0.195 560 E C 0.502 177.127 176.600 0.041 0.000 1.010 560 E CA 0.437 56.849 56.400 0.020 0.000 0.856 560 E CB 0.161 29.868 29.700 0.011 0.000 0.795 560 E HN 0.747 nan 8.360 nan 0.000 0.504 561 Q N -2.154 117.674 119.800 0.046 0.000 2.544 561 Q HA 0.551 4.887 4.340 -0.006 0.000 0.291 561 Q C 0.150 176.193 176.000 0.073 0.000 1.068 561 Q CA -0.841 55.004 55.803 0.070 0.000 0.785 561 Q CB 1.182 29.976 28.738 0.095 0.000 1.481 561 Q HN -0.056 nan 8.270 nan 0.000 0.430 562 G N -0.245 108.589 108.800 0.057 0.000 3.979 562 G HA2 0.111 4.067 3.960 -0.006 0.000 0.287 562 G HA3 0.111 4.067 3.960 -0.006 0.000 0.287 562 G C -0.547 174.300 174.900 -0.089 0.000 1.011 562 G CA -0.565 44.550 45.100 0.024 0.000 0.818 562 G HN 0.447 nan 8.290 nan 0.000 0.470 563 R N 0.987 121.425 120.500 -0.105 0.000 2.473 563 R HA 0.163 4.499 4.340 -0.006 0.000 0.315 563 R C 1.531 177.624 176.300 -0.344 0.000 0.972 563 R CA -0.183 55.744 56.100 -0.288 0.000 1.047 563 R CB 0.177 30.265 30.300 -0.353 0.000 0.932 563 R HN 0.183 nan 8.270 nan 0.000 0.411 564 M N 3.602 122.949 119.600 -0.423 0.000 2.202 564 M HA -0.240 4.236 4.480 -0.006 0.000 0.262 564 M C 2.022 178.157 176.300 -0.275 0.000 1.063 564 M CA 1.737 56.846 55.300 -0.318 0.000 1.097 564 M CB -0.246 32.114 32.600 -0.401 0.000 1.382 564 M HN 0.627 nan 8.290 nan 0.000 0.413 565 K N 0.306 120.451 120.400 -0.425 0.000 2.113 565 K HA -0.195 4.122 4.320 -0.006 0.000 0.208 565 K C 1.316 177.571 176.600 -0.576 0.000 1.047 565 K CA 1.631 57.612 56.287 -0.510 0.000 0.928 565 K CB 0.085 32.108 32.500 -0.795 0.000 0.716 565 K HN 0.185 nan 8.250 nan 0.000 0.446 566 F N -0.535 119.114 119.950 -0.500 0.000 2.419 566 F HA 0.113 4.636 4.527 -0.006 0.000 0.283 566 F C 2.449 178.181 175.800 -0.113 0.000 1.044 566 F CA 0.499 58.139 58.000 -0.599 0.000 1.376 566 F CB -0.903 37.834 39.000 -0.439 0.000 1.131 566 F HN -0.112 nan 8.300 nan 0.000 0.585 567 T N 0.732 115.349 114.554 0.104 0.000 2.746 567 T HA -0.126 4.221 4.350 -0.006 0.000 0.267 567 T C 2.141 176.975 174.700 0.224 0.000 1.039 567 T CA 1.354 63.548 62.100 0.156 0.000 1.142 567 T CB -0.156 68.803 68.868 0.152 0.000 0.866 567 T HN 0.115 nan 8.240 nan 0.000 0.444 568 R N 0.730 121.304 120.500 0.123 0.000 2.062 568 R HA -0.045 4.291 4.340 -0.006 0.000 0.231 568 R C -0.472 175.917 176.300 0.149 0.000 1.136 568 R CA 1.447 57.617 56.100 0.117 0.000 0.948 568 R CB -1.331 28.982 30.300 0.022 0.000 0.845 568 R HN 0.346 nan 8.270 nan 0.000 0.430 569 P HA -0.100 nan 4.420 nan 0.000 0.219 569 P C 1.121 178.517 177.300 0.160 0.000 1.150 569 P CA 1.097 64.307 63.100 0.183 0.000 0.814 569 P CB 0.026 31.918 31.700 0.321 0.000 0.787 570 L N -2.484 118.861 121.223 0.204 0.000 2.017 570 L HA -0.169 4.168 4.340 -0.006 0.000 0.208 570 L C 2.330 179.192 176.870 -0.013 0.000 1.073 570 L CA 1.484 56.356 54.840 0.053 0.000 0.745 570 L CB -0.977 41.087 42.059 0.007 0.000 0.894 570 L HN -0.095 nan 8.230 nan 0.000 0.432 571 F N 0.520 120.482 119.950 0.019 0.000 2.126 571 F HA -0.244 4.279 4.527 -0.006 0.000 0.299 571 F C 2.612 178.398 175.800 -0.024 0.000 1.096 571 F CA 1.521 59.510 58.000 -0.018 0.000 1.255 571 F CB -0.376 38.594 39.000 -0.050 0.000 0.997 571 F HN -0.066 nan 8.300 nan 0.000 0.479 572 K N -0.137 120.366 120.400 0.171 0.000 2.057 572 K HA -0.175 4.141 4.320 -0.006 0.000 0.207 572 K C 1.714 178.357 176.600 0.072 0.000 1.049 572 K CA 1.667 58.007 56.287 0.088 0.000 0.931 572 K CB -0.337 32.189 32.500 0.044 0.000 0.714 572 K HN 0.166 nan 8.250 nan 0.000 0.440 573 D N 1.014 121.442 120.400 0.047 0.000 2.117 573 D HA -0.127 4.509 4.640 -0.006 0.000 0.197 573 D C 1.920 178.266 176.300 0.076 0.000 0.987 573 D CA 0.912 54.924 54.000 0.019 0.000 0.829 573 D CB -0.205 40.568 40.800 -0.045 0.000 0.961 573 D HN 0.091 nan 8.370 nan 0.000 0.460 574 L N 0.431 121.698 121.223 0.073 0.000 2.083 574 L HA -0.143 4.194 4.340 -0.006 0.000 0.209 574 L C 2.383 179.338 176.870 0.142 0.000 1.083 574 L CA 1.098 56.001 54.840 0.104 0.000 0.752 574 L CB -0.335 41.734 42.059 0.016 0.000 0.899 574 L HN -0.006 nan 8.230 nan 0.000 0.433 575 A N -0.315 122.589 122.820 0.140 0.000 1.968 575 A HA -0.017 4.299 4.320 -0.006 0.000 0.217 575 A C 2.417 180.175 177.584 0.290 0.000 1.169 575 A CA 1.378 53.528 52.037 0.188 0.000 0.638 575 A CB -0.460 18.622 19.000 0.135 0.000 0.812 575 A HN 0.376 nan 8.150 nan 0.000 0.446 576 A N -1.598 121.336 122.820 0.190 0.000 2.123 576 A HA 0.283 4.600 4.320 -0.006 0.000 0.214 576 A C 0.627 178.336 177.584 0.209 0.000 1.152 576 A CA 0.104 52.231 52.037 0.150 0.000 0.728 576 A CB -0.269 18.778 19.000 0.079 0.000 0.814 576 A HN 0.435 nan 8.150 nan 0.000 0.464 577 F N 2.489 122.464 119.950 0.041 0.000 2.421 577 F HA 0.310 4.833 4.527 -0.007 0.000 0.358 577 F C 0.871 176.704 175.800 0.054 0.000 1.115 577 F CA -1.884 56.131 58.000 0.025 0.000 1.160 577 F CB 0.620 39.623 39.000 0.004 0.000 1.123 577 F HN 0.328 nan 8.300 nan 0.000 0.508 578 D N 3.940 124.432 120.400 0.153 0.000 2.158 578 D HA -0.239 4.397 4.640 -0.006 0.000 0.197 578 D C 1.336 177.501 176.300 -0.225 0.000 0.995 578 D CA 1.456 55.436 54.000 -0.034 0.000 0.846 578 D CB -0.214 40.581 40.800 -0.009 0.000 0.941 578 D HN 0.392 nan 8.370 nan 0.000 0.456 579 K N 0.022 120.036 120.400 -0.644 0.000 2.283 579 K HA 0.001 4.317 4.320 -0.006 0.000 0.202 579 K C 1.915 178.224 176.600 -0.484 0.000 1.048 579 K CA 1.278 57.176 56.287 -0.650 0.000 0.948 579 K CB -0.107 31.834 32.500 -0.931 0.000 0.742 579 K HN 0.466 nan 8.250 nan 0.000 0.458 580 S N -1.075 114.336 115.700 -0.481 0.000 2.540 580 S HA 0.021 4.487 4.470 -0.006 0.000 0.222 580 S C 1.622 176.195 174.600 -0.046 0.000 1.008 580 S CA -0.415 57.666 58.200 -0.197 0.000 0.939 580 S CB -0.186 62.947 63.200 -0.112 0.000 0.865 580 S HN 0.279 nan 8.310 nan 0.000 0.499 581 H N 2.518 121.539 119.070 -0.083 0.000 2.289 581 H HA -0.144 4.408 4.556 -0.007 0.000 0.296 581 H C 0.939 176.274 175.328 0.011 0.000 1.091 581 H CA 2.407 58.450 56.048 -0.007 0.000 1.274 581 H CB -0.342 29.416 29.762 -0.007 0.000 1.364 581 H HN 0.332 nan 8.280 nan 0.000 0.490 582 D N 0.393 120.815 120.400 0.037 0.000 2.117 582 D HA -0.121 4.515 4.640 -0.006 0.000 0.197 582 D C 2.501 178.779 176.300 -0.037 0.000 0.987 582 D CA 0.860 54.860 54.000 0.001 0.000 0.829 582 D CB -0.361 40.474 40.800 0.058 0.000 0.961 582 D HN 0.519 nan 8.370 nan 0.000 0.460 583 Q N 0.119 119.904 119.800 -0.025 0.000 2.084 583 Q HA -0.085 4.251 4.340 -0.006 0.000 0.202 583 Q C 2.171 178.193 176.000 0.037 0.000 0.978 583 Q CA 1.448 57.251 55.803 -0.001 0.000 0.844 583 Q CB -0.095 28.632 28.738 -0.019 0.000 0.898 583 Q HN 0.241 nan 8.270 nan 0.000 0.426 584 A N 0.055 122.888 122.820 0.021 0.000 1.877 584 A HA -0.162 4.155 4.320 -0.006 0.000 0.216 584 A C 2.294 179.987 177.584 0.182 0.000 1.186 584 A CA 1.498 53.622 52.037 0.144 0.000 0.620 584 A CB -0.789 18.276 19.000 0.108 0.000 0.822 584 A HN 0.229 nan 8.150 nan 0.000 0.443 585 V N -0.065 119.839 119.914 -0.017 0.000 2.295 585 V HA -0.267 3.849 4.120 -0.006 0.000 0.246 585 V C 2.652 178.805 176.094 0.098 0.000 1.049 585 V CA 2.362 64.666 62.300 0.007 0.000 1.024 585 V CB -0.824 30.932 31.823 -0.111 0.000 0.648 585 V HN 0.666 nan 8.190 nan 0.000 0.447 586 R N -0.246 120.293 120.500 0.065 0.000 2.091 586 R HA -0.182 4.154 4.340 -0.006 0.000 0.238 586 R C 2.353 178.725 176.300 0.120 0.000 1.136 586 R CA 2.233 58.375 56.100 0.070 0.000 0.959 586 R CB -0.477 29.852 30.300 0.048 0.000 0.856 586 R HN 0.538 nan 8.270 nan 0.000 0.437 587 T N -0.095 114.575 114.554 0.193 0.000 2.777 587 T HA -0.168 4.178 4.350 -0.006 0.000 0.266 587 T C 1.276 176.195 174.700 0.365 0.000 1.040 587 T CA 1.376 63.653 62.100 0.295 0.000 1.141 587 T CB -0.453 68.588 68.868 0.288 0.000 0.868 587 T HN 0.370 nan 8.240 nan 0.000 0.444 588 Y N 2.110 122.510 120.300 0.166 0.000 2.097 588 Y HA -0.216 4.331 4.550 -0.006 0.000 0.282 588 Y C 2.491 178.388 175.900 -0.005 0.000 1.152 588 Y CA 1.484 59.528 58.100 -0.095 0.000 1.136 588 Y CB -0.615 37.612 38.460 -0.389 0.000 0.975 588 Y HN 0.224 nan 8.280 nan 0.000 0.498 589 Q N -0.003 119.699 119.800 -0.162 0.000 2.096 589 Q HA -0.237 4.099 4.340 -0.006 0.000 0.204 589 Q C 2.155 178.046 176.000 -0.182 0.000 0.982 589 Q CA 2.106 57.766 55.803 -0.238 0.000 0.850 589 Q CB -0.216 28.484 28.738 -0.065 0.000 0.901 589 Q HN 0.650 nan 8.270 nan 0.000 0.422 590 E N -0.622 119.541 120.200 -0.063 0.000 2.150 590 E HA -0.177 4.170 4.350 -0.006 0.000 0.193 590 E C 1.480 177.983 176.600 -0.163 0.000 0.985 590 E CA 0.964 57.313 56.400 -0.084 0.000 0.814 590 E CB 0.048 29.727 29.700 -0.035 0.000 0.752 590 E HN 0.473 nan 8.360 nan 0.000 0.466 591 H N -0.282 118.729 119.070 -0.098 0.000 2.595 591 H HA 0.102 4.654 4.556 -0.007 0.000 0.265 591 H C 1.742 176.991 175.328 -0.131 0.000 0.953 591 H CA 0.532 56.544 56.048 -0.060 0.000 1.197 591 H CB 0.345 30.134 29.762 0.045 0.000 1.438 591 H HN -0.057 nan 8.280 nan 0.000 0.531 592 K N 1.008 121.280 120.400 -0.213 0.000 2.059 592 K HA -0.208 4.109 4.320 -0.006 0.000 0.212 592 K C 2.108 178.626 176.600 -0.137 0.000 1.050 592 K CA 1.487 57.581 56.287 -0.323 0.000 0.927 592 K CB -0.155 31.978 32.500 -0.611 0.000 0.714 592 K HN 0.290 nan 8.250 nan 0.000 0.447 593 A N 0.328 123.079 122.820 -0.115 0.000 2.067 593 A HA -0.075 4.241 4.320 -0.006 0.000 0.219 593 A C 1.810 179.377 177.584 -0.029 0.000 1.158 593 A CA 1.637 53.633 52.037 -0.069 0.000 0.661 593 A CB -0.274 18.683 19.000 -0.070 0.000 0.801 593 A HN 0.511 nan 8.150 nan 0.000 0.452 594 S N -1.664 114.030 115.700 -0.010 0.000 2.572 594 S HA 0.472 4.938 4.470 -0.006 0.000 0.228 594 S C 0.464 175.110 174.600 0.077 0.000 0.963 594 S CA -0.428 57.792 58.200 0.034 0.000 0.939 594 S CB -0.319 62.899 63.200 0.030 0.000 0.804 594 S HN 0.411 nan 8.310 nan 0.000 0.480 595 M N 2.059 121.699 119.600 0.067 0.000 2.368 595 M HA 0.300 4.776 4.480 -0.006 0.000 0.311 595 M C 0.600 176.953 176.300 0.089 0.000 1.168 595 M CA -0.648 54.717 55.300 0.108 0.000 1.044 595 M CB 0.547 33.212 32.600 0.107 0.000 1.506 595 M HN 0.296 nan 8.290 nan 0.000 0.475 596 H N 3.545 122.638 119.070 0.038 0.000 3.001 596 H HA 0.032 4.584 4.556 -0.007 0.000 0.334 596 H C -1.857 173.452 175.328 -0.031 0.000 1.034 596 H CA -0.635 55.411 56.048 -0.004 0.000 1.420 596 H CB 0.891 30.659 29.762 0.011 0.000 1.405 596 H HN 0.356 nan 8.280 nan 0.000 0.593 597 P HA -0.153 nan 4.420 nan 0.000 0.218 597 P C 1.605 178.895 177.300 -0.018 0.000 1.149 597 P CA 0.726 63.726 63.100 -0.166 0.000 0.817 597 P CB 0.376 31.930 31.700 -0.244 0.000 0.785 598 V N 0.247 120.224 119.914 0.104 0.000 2.323 598 V HA -0.163 3.953 4.120 -0.006 0.000 0.244 598 V C 2.615 178.745 176.094 0.061 0.000 1.041 598 V CA 2.461 64.816 62.300 0.091 0.000 1.025 598 V CB -1.907 29.950 31.823 0.057 0.000 0.656 598 V HN 0.149 nan 8.190 nan 0.000 0.451 599 T N 0.872 115.484 114.554 0.097 0.000 2.665 599 T HA -0.246 4.100 4.350 -0.006 0.000 0.268 599 T C 2.091 176.819 174.700 0.047 0.000 1.035 599 T CA 1.843 63.944 62.100 0.003 0.000 1.151 599 T CB -0.545 68.320 68.868 -0.005 0.000 0.862 599 T HN 0.562 nan 8.240 nan 0.000 0.438 600 A N 2.063 124.944 122.820 0.101 0.000 1.883 600 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 600 A C 2.315 179.985 177.584 0.143 0.000 1.186 600 A CA 1.920 54.054 52.037 0.162 0.000 0.624 600 A CB -0.755 18.302 19.000 0.095 0.000 0.822 600 A HN 0.412 nan 8.150 nan 0.000 0.444 601 M N -0.351 119.293 119.600 0.073 0.000 2.086 601 M HA -0.102 4.374 4.480 -0.006 0.000 0.261 601 M C 2.019 178.321 176.300 0.003 0.000 1.067 601 M CA 1.824 57.154 55.300 0.050 0.000 1.116 601 M CB -0.772 31.855 32.600 0.044 0.000 1.348 601 M HN 0.435 nan 8.290 nan 0.000 0.407 602 L N -0.753 120.457 121.223 -0.021 0.000 2.072 602 L HA -0.151 4.185 4.340 -0.006 0.000 0.205 602 L C 2.425 179.223 176.870 -0.120 0.000 1.079 602 L CA 0.537 55.347 54.840 -0.050 0.000 0.752 602 L CB -0.684 41.349 42.059 -0.043 0.000 0.906 602 L HN 0.079 nan 8.230 nan 0.000 0.436 603 V N 0.319 120.125 119.914 -0.180 0.000 2.343 603 V HA -0.231 3.886 4.120 -0.006 0.000 0.247 603 V C 2.635 178.340 176.094 -0.648 0.000 1.051 603 V CA 2.043 64.103 62.300 -0.399 0.000 1.036 603 V CB -1.319 30.201 31.823 -0.505 0.000 0.654 603 V HN 0.577 nan 8.190 nan 0.000 0.451 604 G N -0.344 108.108 108.800 -0.581 0.000 2.446 604 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.217 604 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.217 604 G C 1.673 176.438 174.900 -0.225 0.000 1.168 604 G CA 0.999 45.831 45.100 -0.445 0.000 0.771 604 G HN 0.469 nan 8.290 nan 0.000 0.551 605 K N 0.188 120.512 120.400 -0.127 0.000 2.057 605 K HA -0.085 4.231 4.320 -0.006 0.000 0.207 605 K C 2.216 178.767 176.600 -0.081 0.000 1.049 605 K CA 1.373 57.621 56.287 -0.065 0.000 0.931 605 K CB -0.132 32.356 32.500 -0.020 0.000 0.714 605 K HN 0.142 nan 8.250 nan 0.000 0.440 606 D N 0.602 120.930 120.400 -0.120 0.000 2.123 606 D HA -0.138 4.498 4.640 -0.006 0.000 0.196 606 D C 1.496 177.736 176.300 -0.100 0.000 0.992 606 D CA 1.039 54.982 54.000 -0.095 0.000 0.833 606 D CB 0.002 40.740 40.800 -0.104 0.000 0.954 606 D HN 0.018 nan 8.370 nan 0.000 0.455 607 L N 0.290 121.400 121.223 -0.189 0.000 2.591 607 L HA 0.111 4.447 4.340 -0.006 0.000 0.228 607 L C 0.684 177.511 176.870 -0.072 0.000 1.133 607 L CA 0.412 55.158 54.840 -0.157 0.000 0.880 607 L CB -0.513 41.351 42.059 -0.325 0.000 1.033 607 L HN 0.002 nan 8.230 nan 0.000 0.450 608 K N -0.765 119.597 120.400 -0.064 0.000 3.071 608 K HA -0.152 4.164 4.320 -0.006 0.000 0.265 608 K C -0.364 176.235 176.600 -0.003 0.000 1.060 608 K CA 0.125 56.403 56.287 -0.015 0.000 0.767 608 K CB -1.731 30.779 32.500 0.017 0.000 1.241 608 K HN 0.041 nan 8.250 nan 0.000 0.486 609 V N 1.547 121.443 119.914 -0.030 0.000 2.311 609 V HA 0.388 4.504 4.120 -0.006 0.000 0.275 609 V C 0.014 176.149 176.094 0.069 0.000 1.022 609 V CA -0.081 62.238 62.300 0.032 0.000 0.830 609 V CB 1.410 33.275 31.823 0.070 0.000 1.012 609 V HN 0.479 nan 8.190 nan 0.000 0.452 610 D N 0.000 120.436 120.400 0.060 0.000 6.856 610 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 610 D CA 0.000 54.037 54.000 0.061 0.000 0.868 610 D CB 0.000 40.848 40.800 0.079 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683