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 3pqa_1_A DATA FIRST_RESID 9 DATA SEQUENCE INREDMDVIN PYSLEVIKKI PALSREEAKE AIDTAEKYKE VMKNLPITKR DATA SEQUENCE YNILMNIAKQ IKEKKEELAK ILAIDAGKPI KQARVEVERS IGTFKLAAFY DATA SEQUENCE VKEHRDEVIP SDDRLIFTRR EPVGIVGAIT PFNFPLNLSA HKIAPAIATG DATA SEQUENCE NVIVHHPSSK APLVCIELAK IIENALKKYN VPLGVYNLLT GAGEVVGDEI DATA SEQUENCE VVNEKVNMIS FTGSSKVGEL ITKKAGFKKI ALELGGVNPN IVLKDADLNK DATA SEQUENCE AVNALIKGSF IYAGQVCISV GMILVDESIA DKFIEMFVNK AKVLNVGNPL DATA SEQUENCE DEKTDVGPLI SVEHAEWVEK VVEKAIDEGG KLLLGGKRDK ALFYPTILEV DATA SEQUENCE DRDNILCKTE TFAPVIPIIR TNEEEMIDIA NSTEYGLHSA IFTNDINKSL DATA SEQUENCE KFAENLEFGG VVINDSSLFR QDNMPFGGVK KSGLGREGVK YAMEEMSNIK DATA SEQUENCE TIIISK 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.124 176.117 0.012 0.000 1.063 9 I CA 0.000 61.308 61.300 0.013 0.000 1.566 9 I CB 0.000 38.008 38.000 0.013 0.000 1.214 10 N N -0.282 118.425 118.700 0.011 0.000 2.214 10 N HA 0.265 5.004 4.740 -0.002 0.000 0.214 10 N C -0.359 175.157 175.510 0.010 0.000 1.132 10 N CA -0.369 52.688 53.050 0.010 0.000 0.856 10 N CB 0.390 38.883 38.487 0.009 0.000 1.020 10 N HN 0.194 nan 8.380 nan 0.000 0.509 11 R N 0.928 121.435 120.500 0.011 0.000 2.539 11 R HA 0.137 4.476 4.340 -0.002 0.000 0.275 11 R C -0.404 175.903 176.300 0.011 0.000 1.077 11 R CA 0.343 56.450 56.100 0.011 0.000 1.097 11 R CB 0.629 30.936 30.300 0.011 0.000 1.018 11 R HN 0.252 nan 8.270 nan 0.000 0.483 12 E N 1.806 122.012 120.200 0.011 0.000 2.546 12 E HA 0.087 4.436 4.350 -0.002 0.000 0.227 12 E C -0.549 176.058 176.600 0.012 0.000 1.009 12 E CA -0.243 56.164 56.400 0.011 0.000 0.813 12 E CB 0.872 30.578 29.700 0.010 0.000 1.269 12 E HN 0.480 nan 8.360 nan 0.000 0.432 13 D N 1.178 121.586 120.400 0.013 0.000 2.369 13 D HA 0.035 4.673 4.640 -0.002 0.000 0.231 13 D C 0.455 176.764 176.300 0.016 0.000 0.967 13 D CA 0.608 54.617 54.000 0.014 0.000 0.905 13 D CB 0.584 41.393 40.800 0.016 0.000 1.044 13 D HN 0.306 nan 8.370 nan 0.000 0.487 14 M N 1.833 121.444 119.600 0.018 0.000 2.181 14 M HA 0.174 4.653 4.480 -0.002 0.000 0.323 14 M C -1.440 174.870 176.300 0.018 0.000 1.004 14 M CA -0.675 54.637 55.300 0.020 0.000 0.941 14 M CB 1.790 34.406 32.600 0.027 0.000 1.579 14 M HN -0.321 nan 8.290 nan 0.000 0.427 15 D N 3.472 123.881 120.400 0.016 0.000 2.493 15 D HA 0.147 4.785 4.640 -0.002 0.000 0.240 15 D C -0.685 175.624 176.300 0.015 0.000 1.142 15 D CA 0.370 54.378 54.000 0.015 0.000 0.872 15 D CB 0.873 41.681 40.800 0.013 0.000 1.173 15 D HN 0.285 nan 8.370 nan 0.000 0.467 16 V N 4.105 124.028 119.914 0.015 0.000 2.459 16 V HA 0.318 4.437 4.120 -0.002 0.000 0.295 16 V C 0.236 176.340 176.094 0.018 0.000 1.029 16 V CA -0.868 61.441 62.300 0.017 0.000 0.874 16 V CB 1.705 33.538 31.823 0.017 0.000 0.985 16 V HN 0.322 nan 8.190 nan 0.000 0.438 17 I N 3.751 124.331 120.570 0.017 0.000 2.412 17 I HA 0.369 4.538 4.170 -0.002 0.000 0.296 17 I C 0.156 176.291 176.117 0.030 0.000 0.987 17 I CA -0.651 60.660 61.300 0.019 0.000 1.180 17 I CB 1.698 39.704 38.000 0.011 0.000 1.340 17 I HN 0.586 nan 8.210 nan 0.000 0.455 18 N N 8.557 127.281 118.700 0.040 0.000 2.411 18 N HA 0.192 4.931 4.740 -0.002 0.000 0.259 18 N C -1.840 173.713 175.510 0.072 0.000 1.103 18 N CA -1.655 51.434 53.050 0.064 0.000 0.954 18 N CB 1.557 40.089 38.487 0.076 0.000 1.085 18 N HN 0.292 nan 8.380 nan 0.000 0.485 19 P HA -0.085 nan 4.420 nan 0.000 0.233 19 P C 0.798 178.168 177.300 0.118 0.000 1.167 19 P CA 0.680 63.826 63.100 0.077 0.000 0.770 19 P CB 0.123 31.863 31.700 0.067 0.000 0.837 20 Y N 2.090 122.402 120.300 0.021 0.000 2.201 20 Y HA -0.087 4.462 4.550 -0.002 0.000 0.292 20 Y C 2.547 178.457 175.900 0.017 0.000 1.119 20 Y CA 2.117 60.228 58.100 0.018 0.000 1.127 20 Y CB -0.477 37.992 38.460 0.016 0.000 1.019 20 Y HN -0.020 nan 8.280 nan 0.000 0.514 21 S N -0.684 115.021 115.700 0.009 0.000 2.501 21 S HA 0.048 4.517 4.470 -0.002 0.000 0.220 21 S C 1.110 175.678 174.600 -0.053 0.000 0.997 21 S CA 0.649 58.806 58.200 -0.072 0.000 0.919 21 S CB -0.345 62.881 63.200 0.043 0.000 0.778 21 S HN 0.508 nan 8.310 nan 0.000 0.523 22 L N -0.150 121.064 121.223 -0.015 0.000 4.696 22 L HA -0.206 4.132 4.340 -0.002 0.000 0.425 22 L C -0.147 176.724 176.870 0.002 0.000 1.115 22 L CA 0.604 55.441 54.840 -0.006 0.000 0.996 22 L CB -2.210 39.836 42.059 -0.021 0.000 2.077 22 L HN 0.451 nan 8.230 nan 0.000 0.792 23 E N 0.157 120.363 120.200 0.011 0.000 2.373 23 E HA 0.358 4.707 4.350 -0.002 0.000 0.263 23 E C 0.166 176.777 176.600 0.018 0.000 1.073 23 E CA -0.620 55.789 56.400 0.014 0.000 0.894 23 E CB 1.490 31.202 29.700 0.020 0.000 1.008 23 E HN 0.014 nan 8.360 nan 0.000 0.420 24 V N 4.416 124.339 119.914 0.015 0.000 2.470 24 V HA -0.035 4.084 4.120 -0.002 0.000 0.276 24 V C 1.250 177.355 176.094 0.018 0.000 1.040 24 V CA 0.446 62.755 62.300 0.015 0.000 1.008 24 V CB 0.239 32.069 31.823 0.013 0.000 0.990 24 V HN 0.657 nan 8.190 nan 0.000 0.477 25 I N 4.056 124.638 120.570 0.020 0.000 2.277 25 I HA -0.008 4.161 4.170 -0.002 0.000 0.243 25 I C 1.059 177.186 176.117 0.016 0.000 1.094 25 I CA 1.133 62.445 61.300 0.020 0.000 1.393 25 I CB -0.065 37.949 38.000 0.023 0.000 1.078 25 I HN 0.813 nan 8.210 nan 0.000 0.417 26 K N -0.339 120.070 120.400 0.015 0.000 2.755 26 K HA 0.442 4.761 4.320 -0.002 0.000 0.294 26 K C -1.431 175.177 176.600 0.013 0.000 1.060 26 K CA -1.009 55.286 56.287 0.013 0.000 0.845 26 K CB 1.103 33.611 32.500 0.012 0.000 1.539 26 K HN -0.266 nan 8.250 nan 0.000 0.379 27 K N 1.124 121.531 120.400 0.012 0.000 2.270 27 K HA 0.571 4.890 4.320 -0.002 0.000 0.255 27 K C -0.548 176.060 176.600 0.012 0.000 0.936 27 K CA -0.840 55.454 56.287 0.013 0.000 0.809 27 K CB 1.562 34.069 32.500 0.012 0.000 1.131 27 K HN 0.605 nan 8.250 nan 0.000 0.427 28 I N -1.350 119.228 120.570 0.014 0.000 3.067 28 I HA 0.611 4.780 4.170 -0.002 0.000 0.312 28 I C -2.739 173.388 176.117 0.016 0.000 1.073 28 I CA -3.323 57.984 61.300 0.013 0.000 1.016 28 I CB 1.952 39.959 38.000 0.011 0.000 1.227 28 I HN 0.269 nan 8.210 nan 0.000 0.456 29 P HA 0.187 nan 4.420 nan 0.000 0.268 29 P C -1.081 176.235 177.300 0.025 0.000 1.205 29 P CA -0.096 63.014 63.100 0.018 0.000 0.771 29 P CB 0.805 32.514 31.700 0.016 0.000 0.858 30 A N 4.035 126.870 122.820 0.026 0.000 2.328 30 A HA 0.448 4.767 4.320 -0.002 0.000 0.318 30 A C -0.641 176.959 177.584 0.027 0.000 1.347 30 A CA -0.509 51.548 52.037 0.034 0.000 0.842 30 A CB -0.297 18.721 19.000 0.030 0.000 1.148 30 A HN 0.372 nan 8.150 nan 0.000 0.499 31 L N 2.315 123.557 121.223 0.031 0.000 2.426 31 L HA 0.279 4.618 4.340 -0.002 0.000 0.271 31 L C 1.388 178.265 176.870 0.012 0.000 1.169 31 L CA 0.762 55.615 54.840 0.021 0.000 0.836 31 L CB 0.905 42.978 42.059 0.024 0.000 1.112 31 L HN 0.814 nan 8.230 nan 0.000 0.465 32 S N 3.191 118.895 115.700 0.007 0.000 2.624 32 S HA 0.251 4.720 4.470 -0.002 0.000 0.263 32 S C 1.243 175.840 174.600 -0.004 0.000 1.287 32 S CA -0.350 57.851 58.200 0.001 0.000 0.990 32 S CB 0.634 63.836 63.200 0.002 0.000 0.950 32 S HN 0.652 nan 8.310 nan 0.000 0.561 33 R N 0.219 120.714 120.500 -0.008 0.000 2.096 33 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 33 R C 2.099 178.396 176.300 -0.006 0.000 1.127 33 R CA 1.741 57.835 56.100 -0.011 0.000 0.968 33 R CB -0.479 29.812 30.300 -0.014 0.000 0.861 33 R HN 0.826 nan 8.270 nan 0.000 0.440 34 E N 0.873 121.072 120.200 -0.003 0.000 2.110 34 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 34 E C 1.496 178.098 176.600 0.003 0.000 0.988 34 E CA 1.796 58.196 56.400 -0.000 0.000 0.804 34 E CB 0.033 29.733 29.700 0.000 0.000 0.745 34 E HN 0.457 nan 8.360 nan 0.000 0.458 35 E N -0.209 119.993 120.200 0.004 0.000 2.072 35 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 35 E C 2.050 178.655 176.600 0.008 0.000 0.985 35 E CA 0.921 57.326 56.400 0.007 0.000 0.801 35 E CB -0.222 29.484 29.700 0.009 0.000 0.750 35 E HN 0.356 nan 8.360 nan 0.000 0.452 36 A N 1.876 124.699 122.820 0.005 0.000 1.908 36 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 36 A C 1.978 179.566 177.584 0.006 0.000 1.181 36 A CA 1.562 53.603 52.037 0.005 0.000 0.627 36 A CB -0.330 18.668 19.000 -0.002 0.000 0.818 36 A HN 0.049 nan 8.150 nan 0.000 0.445 37 K N -0.695 119.707 120.400 0.004 0.000 2.057 37 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 37 K C 2.165 178.770 176.600 0.008 0.000 1.049 37 K CA 1.546 57.836 56.287 0.004 0.000 0.931 37 K CB -0.176 32.324 32.500 0.001 0.000 0.714 37 K HN 0.734 nan 8.250 nan 0.000 0.440 38 E N 0.801 121.006 120.200 0.008 0.000 2.085 38 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 38 E C 1.929 178.540 176.600 0.019 0.000 0.994 38 E CA 1.165 57.572 56.400 0.012 0.000 0.801 38 E CB -0.054 29.653 29.700 0.012 0.000 0.743 38 E HN 0.311 nan 8.360 nan 0.000 0.453 39 A N 0.918 123.749 122.820 0.019 0.000 1.933 39 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 39 A C 2.155 179.756 177.584 0.029 0.000 1.175 39 A CA 1.321 53.372 52.037 0.023 0.000 0.628 39 A CB -0.560 18.447 19.000 0.011 0.000 0.814 39 A HN 0.349 nan 8.150 nan 0.000 0.444 40 I N -0.179 120.405 120.570 0.023 0.000 2.252 40 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 40 I C 1.777 177.910 176.117 0.026 0.000 1.102 40 I CA 1.308 62.624 61.300 0.026 0.000 1.385 40 I CB -0.402 37.610 38.000 0.020 0.000 1.064 40 I HN 0.215 nan 8.210 nan 0.000 0.414 41 D N 0.450 120.861 120.400 0.017 0.000 2.123 41 D HA -0.149 4.490 4.640 -0.002 0.000 0.196 41 D C 2.227 178.532 176.300 0.008 0.000 0.992 41 D CA 1.539 55.543 54.000 0.007 0.000 0.833 41 D CB -0.374 40.426 40.800 0.000 0.000 0.954 41 D HN 0.258 nan 8.370 nan 0.000 0.455 42 T N 0.673 115.248 114.554 0.035 0.000 2.674 42 T HA -0.129 4.220 4.350 -0.002 0.000 0.265 42 T C 2.038 176.818 174.700 0.134 0.000 1.039 42 T CA 1.665 63.809 62.100 0.073 0.000 1.150 42 T CB -0.408 68.532 68.868 0.121 0.000 0.864 42 T HN 0.201 nan 8.240 nan 0.000 0.427 43 A N 1.407 124.310 122.820 0.138 0.000 1.948 43 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 43 A C 2.196 179.857 177.584 0.129 0.000 1.177 43 A CA 2.139 54.278 52.037 0.170 0.000 0.636 43 A CB -0.719 18.339 19.000 0.097 0.000 0.815 43 A HN 0.652 nan 8.150 nan 0.000 0.449 44 E N 0.016 120.248 120.200 0.052 0.000 2.160 44 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 44 E C 1.759 178.339 176.600 -0.033 0.000 0.991 44 E CA 1.418 57.827 56.400 0.014 0.000 0.810 44 E CB -0.120 29.578 29.700 -0.004 0.000 0.742 44 E HN 0.670 nan 8.360 nan 0.000 0.466 45 K N -0.651 119.676 120.400 -0.121 0.000 2.283 45 K HA -0.133 4.186 4.320 -0.002 0.000 0.202 45 K C 0.900 177.273 176.600 -0.378 0.000 1.048 45 K CA 0.900 57.005 56.287 -0.304 0.000 0.948 45 K CB 0.043 32.240 32.500 -0.505 0.000 0.742 45 K HN 0.256 nan 8.250 nan 0.000 0.458 46 Y N 0.452 120.767 120.300 0.024 0.000 2.507 46 Y HA 0.161 4.710 4.550 -0.002 0.000 0.254 46 Y C 1.278 177.198 175.900 0.033 0.000 1.171 46 Y CA -0.339 57.780 58.100 0.031 0.000 1.238 46 Y CB 0.326 38.809 38.460 0.040 0.000 1.148 46 Y HN -0.112 nan 8.280 nan 0.000 0.525 47 K N 0.244 120.715 120.400 0.119 0.000 2.063 47 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 47 K C 1.693 178.339 176.600 0.076 0.000 1.048 47 K CA 1.495 57.835 56.287 0.087 0.000 0.928 47 K CB 0.062 32.591 32.500 0.049 0.000 0.713 47 K HN 0.194 nan 8.250 nan 0.000 0.442 48 E N 0.631 120.867 120.200 0.060 0.000 2.072 48 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 48 E C 2.194 178.838 176.600 0.074 0.000 0.985 48 E CA 0.821 57.252 56.400 0.052 0.000 0.801 48 E CB -0.226 29.492 29.700 0.030 0.000 0.750 48 E HN 0.050 nan 8.360 nan 0.000 0.452 49 V N 1.358 121.338 119.914 0.110 0.000 2.255 49 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 49 V C 2.453 178.608 176.094 0.101 0.000 1.051 49 V CA 1.548 63.923 62.300 0.124 0.000 1.018 49 V CB -0.410 31.532 31.823 0.200 0.000 0.641 49 V HN 0.264 nan 8.190 nan 0.000 0.445 50 M N -0.299 119.368 119.600 0.110 0.000 2.117 50 M HA -0.159 4.320 4.480 -0.002 0.000 0.262 50 M C 2.184 178.525 176.300 0.068 0.000 1.065 50 M CA 1.714 57.066 55.300 0.087 0.000 1.114 50 M CB -1.198 31.459 32.600 0.094 0.000 1.361 50 M HN 0.347 nan 8.290 nan 0.000 0.408 51 K N -0.180 120.258 120.400 0.064 0.000 2.147 51 K HA -0.135 4.184 4.320 -0.002 0.000 0.205 51 K C 1.141 177.770 176.600 0.049 0.000 1.049 51 K CA 1.108 57.425 56.287 0.051 0.000 0.936 51 K CB 0.067 32.594 32.500 0.044 0.000 0.722 51 K HN 0.332 nan 8.250 nan 0.000 0.446 52 N N 0.800 119.531 118.700 0.052 0.000 2.280 52 N HA -0.008 4.731 4.740 -0.002 0.000 0.192 52 N C -0.357 175.181 175.510 0.047 0.000 1.109 52 N CA -0.070 53.008 53.050 0.047 0.000 0.855 52 N CB 0.256 38.770 38.487 0.045 0.000 0.974 52 N HN 0.072 nan 8.380 nan 0.000 0.482 53 L N 2.917 124.170 121.223 0.051 0.000 2.559 53 L HA 0.121 4.460 4.340 -0.002 0.000 0.274 53 L C -2.037 174.857 176.870 0.040 0.000 1.205 53 L CA -0.927 53.941 54.840 0.047 0.000 0.907 53 L CB 0.097 42.185 42.059 0.049 0.000 1.153 53 L HN -0.055 nan 8.230 nan 0.000 0.490 54 P HA 0.116 nan 4.420 nan 0.000 0.270 54 P C 1.119 178.434 177.300 0.025 0.000 1.223 54 P CA -0.156 62.959 63.100 0.026 0.000 0.785 54 P CB 0.602 32.313 31.700 0.018 0.000 0.923 55 I N 0.161 120.745 120.570 0.022 0.000 2.163 55 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 55 I C 1.998 178.131 176.117 0.026 0.000 1.085 55 I CA 1.883 63.199 61.300 0.027 0.000 1.347 55 I CB -0.786 37.216 38.000 0.005 0.000 1.044 55 I HN 0.409 nan 8.210 nan 0.000 0.408 56 T N 0.148 114.698 114.554 -0.007 0.000 2.720 56 T HA -0.263 4.086 4.350 -0.002 0.000 0.268 56 T C 1.923 176.621 174.700 -0.005 0.000 1.037 56 T CA 1.649 63.742 62.100 -0.011 0.000 1.144 56 T CB -0.198 68.649 68.868 -0.034 0.000 0.864 56 T HN 0.283 nan 8.240 nan 0.000 0.444 57 K N 0.660 121.041 120.400 -0.032 0.000 2.057 57 K HA -0.008 4.311 4.320 -0.002 0.000 0.206 57 K C 2.534 179.073 176.600 -0.101 0.000 1.050 57 K CA 0.999 57.228 56.287 -0.096 0.000 0.935 57 K CB 0.013 32.500 32.500 -0.023 0.000 0.715 57 K HN 0.171 nan 8.250 nan 0.000 0.439 58 R N -0.854 119.640 120.500 -0.011 0.000 2.081 58 R HA -0.181 4.157 4.340 -0.002 0.000 0.235 58 R C 2.315 178.627 176.300 0.020 0.000 1.131 58 R CA 1.823 57.930 56.100 0.013 0.000 0.960 58 R CB -0.532 29.798 30.300 0.049 0.000 0.856 58 R HN 0.322 nan 8.270 nan 0.000 0.436 59 Y N 2.103 122.356 120.300 -0.078 0.000 2.128 59 Y HA -0.265 4.283 4.550 -0.002 0.000 0.284 59 Y C 1.862 177.684 175.900 -0.131 0.000 1.154 59 Y CA 1.688 59.746 58.100 -0.069 0.000 1.149 59 Y CB -0.238 38.184 38.460 -0.064 0.000 0.976 59 Y HN 0.019 nan 8.280 nan 0.000 0.505 60 N N 0.600 119.200 118.700 -0.166 0.000 2.120 60 N HA -0.191 4.548 4.740 -0.002 0.000 0.188 60 N C 1.914 177.130 175.510 -0.491 0.000 1.024 60 N CA 1.952 54.714 53.050 -0.479 0.000 0.852 60 N CB -0.471 37.451 38.487 -0.943 0.000 1.003 60 N HN 0.474 nan 8.380 nan 0.000 0.424 61 I N 0.656 120.999 120.570 -0.378 0.000 2.179 61 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 61 I C 1.980 178.036 176.117 -0.101 0.000 1.088 61 I CA 0.821 62.049 61.300 -0.121 0.000 1.357 61 I CB -0.155 37.821 38.000 -0.041 0.000 1.051 61 I HN 0.049 nan 8.210 nan 0.000 0.409 62 L N -0.495 120.667 121.223 -0.103 0.000 2.056 62 L HA -0.207 4.132 4.340 -0.002 0.000 0.207 62 L C 2.654 179.456 176.870 -0.113 0.000 1.078 62 L CA 1.118 55.940 54.840 -0.029 0.000 0.749 62 L CB -0.479 41.609 42.059 0.049 0.000 0.901 62 L HN 0.248 nan 8.230 nan 0.000 0.433 63 M N -0.567 118.883 119.600 -0.250 0.000 2.108 63 M HA -0.232 4.247 4.480 -0.002 0.000 0.261 63 M C 2.005 178.219 176.300 -0.143 0.000 1.066 63 M CA 1.809 56.959 55.300 -0.250 0.000 1.107 63 M CB -1.143 31.217 32.600 -0.400 0.000 1.356 63 M HN 0.313 nan 8.290 nan 0.000 0.406 64 N N 0.851 119.493 118.700 -0.097 0.000 2.216 64 N HA -0.027 4.711 4.740 -0.002 0.000 0.183 64 N C 1.513 176.948 175.510 -0.126 0.000 1.017 64 N CA 0.828 53.857 53.050 -0.035 0.000 0.861 64 N CB -0.055 38.507 38.487 0.124 0.000 0.986 64 N HN 0.259 nan 8.380 nan 0.000 0.428 65 I N 0.240 120.675 120.570 -0.224 0.000 2.163 65 I HA -0.267 3.902 4.170 -0.002 0.000 0.243 65 I C 2.301 178.180 176.117 -0.397 0.000 1.085 65 I CA 1.185 62.226 61.300 -0.431 0.000 1.347 65 I CB -0.444 37.058 38.000 -0.829 0.000 1.044 65 I HN 0.209 nan 8.210 nan 0.000 0.408 66 A N 0.617 123.275 122.820 -0.269 0.000 1.902 66 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 66 A C 2.399 179.924 177.584 -0.098 0.000 1.181 66 A CA 1.943 53.905 52.037 -0.125 0.000 0.623 66 A CB -0.552 18.431 19.000 -0.029 0.000 0.818 66 A HN 0.364 nan 8.150 nan 0.000 0.443 67 K N -0.496 119.847 120.400 -0.094 0.000 2.032 67 K HA -0.228 4.091 4.320 -0.002 0.000 0.209 67 K C 2.272 178.828 176.600 -0.072 0.000 1.048 67 K CA 1.866 58.113 56.287 -0.067 0.000 0.927 67 K CB -0.232 32.237 32.500 -0.052 0.000 0.712 67 K HN 0.643 nan 8.250 nan 0.000 0.441 68 Q N 0.239 119.980 119.800 -0.098 0.000 2.079 68 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 68 Q C 2.213 178.159 176.000 -0.089 0.000 0.974 68 Q CA 1.552 57.299 55.803 -0.093 0.000 0.840 68 Q CB -0.092 28.578 28.738 -0.113 0.000 0.898 68 Q HN 0.381 nan 8.270 nan 0.000 0.430 69 I N 0.945 121.447 120.570 -0.112 0.000 2.163 69 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 69 I C 2.547 178.634 176.117 -0.050 0.000 1.085 69 I CA 1.219 62.470 61.300 -0.082 0.000 1.347 69 I CB -0.285 37.666 38.000 -0.082 0.000 1.044 69 I HN 0.163 nan 8.210 nan 0.000 0.408 70 K N 1.134 121.506 120.400 -0.046 0.000 2.063 70 K HA -0.242 4.077 4.320 -0.002 0.000 0.208 70 K C 1.946 178.528 176.600 -0.030 0.000 1.048 70 K CA 1.796 58.064 56.287 -0.031 0.000 0.928 70 K CB -0.038 32.445 32.500 -0.029 0.000 0.713 70 K HN 0.305 nan 8.250 nan 0.000 0.442 71 E N -0.017 120.161 120.200 -0.036 0.000 2.204 71 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 71 E C 0.798 177.381 176.600 -0.029 0.000 0.989 71 E CA 0.991 57.373 56.400 -0.031 0.000 0.824 71 E CB 0.270 29.949 29.700 -0.034 0.000 0.756 71 E HN 0.190 nan 8.360 nan 0.000 0.477 72 K N 0.176 120.556 120.400 -0.033 0.000 2.498 72 K HA 0.102 4.421 4.320 -0.002 0.000 0.207 72 K C 1.157 177.743 176.600 -0.025 0.000 1.033 72 K CA -0.159 56.111 56.287 -0.029 0.000 1.138 72 K CB 0.493 32.973 32.500 -0.034 0.000 0.860 72 K HN -0.074 nan 8.250 nan 0.000 0.490 73 K N 1.812 122.198 120.400 -0.023 0.000 2.020 73 K HA -0.266 4.053 4.320 -0.002 0.000 0.212 73 K C 1.838 178.427 176.600 -0.018 0.000 1.050 73 K CA 1.920 58.196 56.287 -0.019 0.000 0.929 73 K CB 0.161 32.651 32.500 -0.016 0.000 0.714 73 K HN -0.011 nan 8.250 nan 0.000 0.443 74 E N 0.889 121.079 120.200 -0.017 0.000 2.077 74 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 74 E C 1.667 178.257 176.600 -0.016 0.000 0.989 74 E CA 1.701 58.091 56.400 -0.016 0.000 0.800 74 E CB 0.022 29.713 29.700 -0.014 0.000 0.746 74 E HN 0.380 nan 8.360 nan 0.000 0.452 75 E N -0.135 120.055 120.200 -0.016 0.000 2.058 75 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 75 E C 2.217 178.809 176.600 -0.015 0.000 0.997 75 E CA 1.312 57.703 56.400 -0.014 0.000 0.801 75 E CB -0.188 29.504 29.700 -0.015 0.000 0.746 75 E HN 0.303 nan 8.360 nan 0.000 0.450 76 L N 0.454 121.668 121.223 -0.016 0.000 2.046 76 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 76 L C 2.605 179.463 176.870 -0.020 0.000 1.077 76 L CA 0.957 55.788 54.840 -0.016 0.000 0.747 76 L CB -0.494 41.555 42.059 -0.015 0.000 0.896 76 L HN 0.149 nan 8.230 nan 0.000 0.432 77 A N -0.125 122.682 122.820 -0.023 0.000 1.902 77 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 77 A C 2.337 179.903 177.584 -0.030 0.000 1.181 77 A CA 1.433 53.452 52.037 -0.030 0.000 0.623 77 A CB -0.296 18.688 19.000 -0.027 0.000 0.818 77 A HN 0.214 nan 8.150 nan 0.000 0.443 78 K N -0.218 120.168 120.400 -0.022 0.000 2.097 78 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 78 K C 1.852 178.444 176.600 -0.013 0.000 1.049 78 K CA 1.330 57.606 56.287 -0.018 0.000 0.933 78 K CB -0.557 31.934 32.500 -0.014 0.000 0.717 78 K HN 0.622 nan 8.250 nan 0.000 0.442 79 I N 1.160 121.724 120.570 -0.011 0.000 2.226 79 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 79 I C 2.335 178.448 176.117 -0.006 0.000 1.100 79 I CA 1.027 62.324 61.300 -0.004 0.000 1.374 79 I CB -0.325 37.674 38.000 -0.002 0.000 1.057 79 I HN 0.047 nan 8.210 nan 0.000 0.413 80 L N 0.485 121.694 121.223 -0.024 0.000 2.042 80 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 80 L C 2.852 179.704 176.870 -0.030 0.000 1.076 80 L CA 1.433 56.245 54.840 -0.047 0.000 0.749 80 L CB -0.742 41.259 42.059 -0.096 0.000 0.893 80 L HN 0.265 nan 8.230 nan 0.000 0.432 81 A N 0.251 123.055 122.820 -0.026 0.000 1.873 81 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 81 A C 2.183 179.775 177.584 0.013 0.000 1.186 81 A CA 1.577 53.606 52.037 -0.013 0.000 0.616 81 A CB -0.610 18.372 19.000 -0.031 0.000 0.823 81 A HN 0.348 nan 8.150 nan 0.000 0.442 82 I N -0.720 119.859 120.570 0.014 0.000 2.286 82 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 82 I C 2.206 178.353 176.117 0.051 0.000 1.104 82 I CA 1.699 63.019 61.300 0.034 0.000 1.397 82 I CB -0.169 37.846 38.000 0.026 0.000 1.072 82 I HN 0.318 nan 8.210 nan 0.000 0.417 83 D N 0.589 121.016 120.400 0.044 0.000 2.269 83 D HA 0.030 4.669 4.640 -0.002 0.000 0.220 83 D C 1.982 178.330 176.300 0.080 0.000 0.962 83 D CA 1.198 55.230 54.000 0.052 0.000 0.884 83 D CB 0.171 40.995 40.800 0.040 0.000 1.023 83 D HN 0.187 nan 8.370 nan 0.000 0.484 84 A N -0.769 122.108 122.820 0.096 0.000 2.238 84 A HA 0.477 4.796 4.320 -0.002 0.000 0.210 84 A C 1.680 179.425 177.584 0.267 0.000 1.179 84 A CA 0.922 53.073 52.037 0.190 0.000 0.827 84 A CB -0.314 18.763 19.000 0.128 0.000 0.856 84 A HN 0.412 nan 8.150 nan 0.000 0.488 85 G N -0.126 108.777 108.800 0.171 0.000 2.160 85 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.251 85 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.251 85 G C 0.162 175.196 174.900 0.222 0.000 1.008 85 G CA 0.688 45.891 45.100 0.172 0.000 0.724 85 G HN 0.764 nan 8.290 nan 0.000 0.514 86 K N 0.905 121.410 120.400 0.175 0.000 2.276 86 K HA 0.481 4.799 4.320 -0.002 0.000 0.285 86 K C -2.194 174.420 176.600 0.022 0.000 1.062 86 K CA -2.145 54.206 56.287 0.106 0.000 0.918 86 K CB 0.946 33.304 32.500 -0.237 0.000 1.055 86 K HN -0.015 nan 8.250 nan 0.000 0.477 87 P HA -0.112 nan 4.420 nan 0.000 0.263 87 P C 0.492 177.775 177.300 -0.027 0.000 1.175 87 P CA 0.073 63.169 63.100 -0.007 0.000 0.761 87 P CB 0.423 32.130 31.700 0.011 0.000 0.794 88 I N 4.432 124.979 120.570 -0.037 0.000 2.248 88 I HA -0.292 3.877 4.170 -0.002 0.000 0.248 88 I C 1.775 177.875 176.117 -0.029 0.000 1.107 88 I CA 1.900 63.178 61.300 -0.037 0.000 1.373 88 I CB -0.264 37.715 38.000 -0.036 0.000 1.055 88 I HN 0.291 nan 8.210 nan 0.000 0.418 89 K N -0.302 120.086 120.400 -0.020 0.000 2.097 89 K HA -0.196 4.123 4.320 -0.002 0.000 0.206 89 K C 2.098 178.693 176.600 -0.007 0.000 1.049 89 K CA 1.649 57.930 56.287 -0.010 0.000 0.933 89 K CB -0.240 32.259 32.500 -0.002 0.000 0.717 89 K HN 0.518 nan 8.250 nan 0.000 0.442 90 Q N 0.172 119.966 119.800 -0.010 0.000 2.123 90 Q HA -0.055 4.284 4.340 -0.002 0.000 0.199 90 Q C 2.231 178.198 176.000 -0.055 0.000 0.966 90 Q CA 1.103 56.898 55.803 -0.014 0.000 0.845 90 Q CB -0.120 28.613 28.738 -0.010 0.000 0.907 90 Q HN 0.325 nan 8.270 nan 0.000 0.439 91 A N 1.626 124.398 122.820 -0.079 0.000 1.883 91 A HA -0.239 4.079 4.320 -0.002 0.000 0.217 91 A C 2.023 179.577 177.584 -0.050 0.000 1.186 91 A CA 1.481 53.463 52.037 -0.092 0.000 0.624 91 A CB -0.454 18.497 19.000 -0.082 0.000 0.822 91 A HN 0.221 nan 8.150 nan 0.000 0.444 92 R N -0.758 119.723 120.500 -0.030 0.000 2.091 92 R HA -0.101 4.238 4.340 -0.002 0.000 0.238 92 R C 2.038 178.333 176.300 -0.008 0.000 1.136 92 R CA 1.483 57.573 56.100 -0.017 0.000 0.959 92 R CB -0.658 29.634 30.300 -0.013 0.000 0.856 92 R HN 0.408 nan 8.270 nan 0.000 0.437 93 V N 1.196 121.110 119.914 -0.001 0.000 2.343 93 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 93 V C 2.340 178.446 176.094 0.020 0.000 1.051 93 V CA 1.978 64.285 62.300 0.012 0.000 1.036 93 V CB -0.518 31.320 31.823 0.025 0.000 0.654 93 V HN 0.403 nan 8.190 nan 0.000 0.451 94 E N 0.045 120.262 120.200 0.027 0.000 2.085 94 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 94 E C 2.188 178.804 176.600 0.026 0.000 0.994 94 E CA 1.816 58.248 56.400 0.054 0.000 0.801 94 E CB -0.026 29.697 29.700 0.038 0.000 0.743 94 E HN 0.451 nan 8.360 nan 0.000 0.453 95 V N 1.003 120.921 119.914 0.006 0.000 2.343 95 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 95 V C 2.379 178.479 176.094 0.009 0.000 1.051 95 V CA 2.099 64.403 62.300 0.007 0.000 1.036 95 V CB -0.617 31.203 31.823 -0.005 0.000 0.654 95 V HN 0.257 nan 8.190 nan 0.000 0.451 96 E N 0.674 120.876 120.200 0.003 0.000 2.058 96 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 96 E C 2.387 178.985 176.600 -0.002 0.000 0.997 96 E CA 1.444 57.845 56.400 0.000 0.000 0.801 96 E CB -0.231 29.468 29.700 -0.001 0.000 0.746 96 E HN 0.441 nan 8.360 nan 0.000 0.450 97 R N 0.110 120.607 120.500 -0.005 0.000 2.091 97 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 97 R C 2.626 178.903 176.300 -0.039 0.000 1.136 97 R CA 1.541 57.627 56.100 -0.024 0.000 0.959 97 R CB -1.084 29.201 30.300 -0.025 0.000 0.856 97 R HN 0.366 nan 8.270 nan 0.000 0.437 98 S N 1.017 116.713 115.700 -0.007 0.000 2.402 98 S HA -0.081 4.387 4.470 -0.002 0.000 0.229 98 S C 2.172 176.835 174.600 0.105 0.000 1.021 98 S CA 0.780 58.992 58.200 0.020 0.000 0.974 98 S CB -0.432 62.816 63.200 0.080 0.000 0.800 98 S HN 0.232 nan 8.310 nan 0.000 0.484 99 I N 2.270 122.882 120.570 0.070 0.000 2.179 99 I HA -0.063 4.106 4.170 -0.002 0.000 0.242 99 I C 2.959 179.109 176.117 0.055 0.000 1.088 99 I CA 1.256 62.599 61.300 0.071 0.000 1.357 99 I CB -1.074 36.938 38.000 0.020 0.000 1.051 99 I HN 0.492 nan 8.210 nan 0.000 0.409 100 G N 0.146 108.948 108.800 0.004 0.000 2.422 100 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.218 100 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.218 100 G C 1.663 176.534 174.900 -0.049 0.000 1.146 100 G CA 1.394 46.481 45.100 -0.021 0.000 0.769 100 G HN 0.294 nan 8.290 nan 0.000 0.547 101 T N 1.001 115.479 114.554 -0.128 0.000 2.746 101 T HA -0.074 4.275 4.350 -0.002 0.000 0.267 101 T C 2.045 176.593 174.700 -0.253 0.000 1.039 101 T CA 1.043 62.969 62.100 -0.290 0.000 1.142 101 T CB -0.324 68.184 68.868 -0.600 0.000 0.866 101 T HN 0.216 nan 8.240 nan 0.000 0.444 102 F N 1.512 121.392 119.950 -0.115 0.000 2.186 102 F HA 0.029 4.555 4.527 -0.002 0.000 0.299 102 F C 2.384 178.144 175.800 -0.067 0.000 1.090 102 F CA 0.967 58.913 58.000 -0.090 0.000 1.307 102 F CB -0.278 38.663 39.000 -0.099 0.000 1.019 102 F HN 0.046 nan 8.300 nan 0.000 0.489 103 K N -0.321 120.140 120.400 0.102 0.000 2.057 103 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 103 K C 1.982 178.625 176.600 0.072 0.000 1.049 103 K CA 1.171 57.484 56.287 0.044 0.000 0.931 103 K CB -0.563 31.945 32.500 0.013 0.000 0.714 103 K HN 0.145 nan 8.250 nan 0.000 0.440 104 L N 1.085 122.345 121.223 0.062 0.000 2.056 104 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 104 L C 2.196 179.231 176.870 0.275 0.000 1.078 104 L CA 1.610 56.529 54.840 0.131 0.000 0.749 104 L CB -0.633 41.492 42.059 0.111 0.000 0.901 104 L HN 0.117 nan 8.230 nan 0.000 0.433 105 A N -0.618 122.301 122.820 0.164 0.000 1.908 105 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 105 A C 2.458 180.158 177.584 0.194 0.000 1.181 105 A CA 1.872 54.008 52.037 0.164 0.000 0.627 105 A CB -1.114 17.902 19.000 0.026 0.000 0.818 105 A HN 0.539 nan 8.150 nan 0.000 0.445 106 A N -1.007 121.903 122.820 0.151 0.000 1.902 106 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 106 A C 2.064 179.842 177.584 0.322 0.000 1.181 106 A CA 1.655 53.776 52.037 0.140 0.000 0.623 106 A CB -0.775 18.144 19.000 -0.135 0.000 0.818 106 A HN 0.787 nan 8.150 nan 0.000 0.443 107 F N -0.673 119.347 119.950 0.117 0.000 2.095 107 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 107 F C 2.077 177.842 175.800 -0.057 0.000 1.104 107 F CA 1.950 59.955 58.000 0.009 0.000 1.232 107 F CB -0.449 38.459 39.000 -0.152 0.000 0.987 107 F HN 0.280 nan 8.300 nan 0.000 0.475 108 Y N -0.040 120.339 120.300 0.132 0.000 2.352 108 Y HA -0.131 4.418 4.550 -0.002 0.000 0.292 108 Y C 2.437 178.351 175.900 0.023 0.000 1.136 108 Y CA 1.262 59.362 58.100 0.001 0.000 1.227 108 Y CB -0.910 37.613 38.460 0.106 0.000 0.991 108 Y HN -0.062 nan 8.280 nan 0.000 0.545 109 V N 0.139 120.165 119.914 0.187 0.000 2.392 109 V HA -0.334 3.785 4.120 -0.002 0.000 0.249 109 V C 2.105 178.266 176.094 0.112 0.000 1.059 109 V CA 2.009 64.409 62.300 0.167 0.000 1.051 109 V CB -0.438 31.473 31.823 0.148 0.000 0.658 109 V HN 0.374 nan 8.190 nan 0.000 0.455 110 K N -0.741 119.644 120.400 -0.024 0.000 2.167 110 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 110 K C 1.975 178.432 176.600 -0.237 0.000 1.052 110 K CA 0.843 57.037 56.287 -0.155 0.000 0.956 110 K CB 0.026 32.379 32.500 -0.246 0.000 0.735 110 K HN 0.386 nan 8.250 nan 0.000 0.451 111 E N 0.184 120.176 120.200 -0.347 0.000 2.431 111 E HA -0.024 4.325 4.350 -0.002 0.000 0.200 111 E C 0.349 176.852 176.600 -0.162 0.000 0.995 111 E CA 0.073 56.231 56.400 -0.402 0.000 0.915 111 E CB 0.039 29.199 29.700 -0.899 0.000 0.930 111 E HN 0.425 nan 8.360 nan 0.000 0.496 112 H N 1.748 120.816 119.070 -0.005 0.000 3.001 112 H HA 0.126 4.681 4.556 -0.002 0.000 0.334 112 H C -0.232 175.109 175.328 0.022 0.000 1.034 112 H CA 0.356 56.455 56.048 0.085 0.000 1.420 112 H CB 0.553 30.363 29.762 0.080 0.000 1.405 112 H HN -0.282 nan 8.280 nan 0.000 0.593 113 R N 3.446 123.911 120.500 -0.058 0.000 2.460 113 R HA 0.305 4.644 4.340 -0.002 0.000 0.303 113 R C -0.148 176.148 176.300 -0.007 0.000 0.968 113 R CA -0.708 55.328 56.100 -0.105 0.000 0.889 113 R CB 1.332 31.620 30.300 -0.021 0.000 1.123 113 R HN 0.806 nan 8.270 nan 0.000 0.455 114 D N 1.061 121.444 120.400 -0.028 0.000 2.494 114 D HA 0.253 4.892 4.640 -0.002 0.000 0.259 114 D C -0.104 176.231 176.300 0.058 0.000 1.109 114 D CA -0.329 53.710 54.000 0.064 0.000 1.040 114 D CB 1.730 42.596 40.800 0.111 0.000 1.175 114 D HN 0.494 nan 8.370 nan 0.000 0.584 115 E N -1.186 119.068 120.200 0.090 0.000 2.359 115 E HA 0.601 4.950 4.350 -0.002 0.000 0.266 115 E C -1.388 175.283 176.600 0.119 0.000 0.920 115 E CA -0.930 55.517 56.400 0.079 0.000 0.788 115 E CB 1.894 31.631 29.700 0.062 0.000 1.279 115 E HN 0.004 nan 8.360 nan 0.000 0.438 116 V N 2.344 122.312 119.914 0.090 0.000 2.495 116 V HA 0.390 4.509 4.120 -0.002 0.000 0.298 116 V C -0.254 175.884 176.094 0.075 0.000 1.031 116 V CA -0.702 61.663 62.300 0.109 0.000 0.871 116 V CB 1.308 33.173 31.823 0.070 0.000 0.988 116 V HN 0.622 nan 8.190 nan 0.000 0.432 117 I N 5.820 126.436 120.570 0.078 0.000 2.377 117 I HA 0.410 4.579 4.170 -0.002 0.000 0.293 117 I C -2.296 173.848 176.117 0.045 0.000 0.987 117 I CA -2.027 59.304 61.300 0.051 0.000 1.185 117 I CB 2.166 40.190 38.000 0.041 0.000 1.341 117 I HN 0.400 nan 8.210 nan 0.000 0.455 118 P HA 0.105 nan 4.420 nan 0.000 0.268 118 P C -0.692 176.624 177.300 0.026 0.000 1.205 118 P CA 0.015 63.132 63.100 0.028 0.000 0.771 118 P CB 0.716 32.428 31.700 0.021 0.000 0.858 119 S N 1.230 116.945 115.700 0.026 0.000 2.548 119 S HA 0.189 4.658 4.470 -0.002 0.000 0.278 119 S C -1.559 173.052 174.600 0.020 0.000 1.150 119 S CA -0.791 57.422 58.200 0.022 0.000 0.907 119 S CB 0.622 63.838 63.200 0.026 0.000 1.108 119 S HN 0.232 nan 8.310 nan 0.000 0.459 120 D N 3.371 123.780 120.400 0.015 0.000 2.401 120 D HA 0.180 4.819 4.640 -0.002 0.000 0.254 120 D C 0.193 176.501 176.300 0.015 0.000 1.192 120 D CA 0.942 54.950 54.000 0.013 0.000 0.885 120 D CB 0.436 41.242 40.800 0.010 0.000 1.147 120 D HN 0.640 nan 8.370 nan 0.000 0.478 121 D N 1.506 121.915 120.400 0.015 0.000 3.059 121 D HA -0.227 4.412 4.640 -0.002 0.000 0.220 121 D C -0.083 176.230 176.300 0.021 0.000 1.169 121 D CA 0.928 54.937 54.000 0.016 0.000 0.902 121 D CB -0.505 40.303 40.800 0.012 0.000 1.116 121 D HN 0.532 nan 8.370 nan 0.000 0.417 122 R N -0.231 120.285 120.500 0.026 0.000 2.673 122 R HA 0.571 4.910 4.340 -0.002 0.000 0.281 122 R C -0.665 175.666 176.300 0.052 0.000 0.991 122 R CA -1.001 55.120 56.100 0.036 0.000 0.896 122 R CB 1.975 32.293 30.300 0.029 0.000 1.201 122 R HN -0.047 nan 8.270 nan 0.000 0.457 123 L N 4.217 125.487 121.223 0.078 0.000 2.257 123 L HA 0.475 4.814 4.340 -0.002 0.000 0.290 123 L C -1.027 175.948 176.870 0.174 0.000 1.044 123 L CA 0.036 54.951 54.840 0.125 0.000 0.810 123 L CB 0.685 42.827 42.059 0.138 0.000 1.193 123 L HN 0.546 nan 8.230 nan 0.000 0.425 124 I N 6.926 127.589 120.570 0.155 0.000 2.362 124 I HA 0.444 4.612 4.170 -0.002 0.000 0.289 124 I C -0.692 175.548 176.117 0.205 0.000 0.994 124 I CA -0.557 60.807 61.300 0.108 0.000 1.158 124 I CB 0.888 38.914 38.000 0.043 0.000 1.315 124 I HN 0.614 nan 8.210 nan 0.000 0.451 125 F N 3.091 123.044 119.950 0.005 0.000 2.643 125 F HA 0.815 5.341 4.527 -0.002 0.000 0.314 125 F C -0.285 175.522 175.800 0.011 0.000 1.096 125 F CA -0.905 57.099 58.000 0.006 0.000 0.953 125 F CB 1.193 40.194 39.000 0.001 0.000 1.345 125 F HN 0.360 nan 8.300 nan 0.000 0.468 126 T N -0.337 114.293 114.554 0.125 0.000 2.945 126 T HA 0.686 5.035 4.350 -0.002 0.000 0.286 126 T C -0.923 173.857 174.700 0.132 0.000 1.025 126 T CA -0.873 61.246 62.100 0.030 0.000 1.039 126 T CB 1.998 70.900 68.868 0.056 0.000 1.068 126 T HN 1.064 nan 8.240 nan 0.000 0.497 127 R N 0.799 121.335 120.500 0.060 0.000 2.533 127 R HA 0.425 4.764 4.340 -0.002 0.000 0.288 127 R C -0.958 175.392 176.300 0.083 0.000 1.039 127 R CA -0.856 55.314 56.100 0.115 0.000 0.909 127 R CB 1.139 31.495 30.300 0.093 0.000 1.195 127 R HN 0.526 nan 8.270 nan 0.000 0.438 128 R N 2.757 123.330 120.500 0.121 0.000 2.357 128 R HA 0.317 4.656 4.340 -0.002 0.000 0.296 128 R C -0.553 175.772 176.300 0.041 0.000 1.052 128 R CA -0.240 55.895 56.100 0.059 0.000 0.988 128 R CB 1.148 31.456 30.300 0.013 0.000 1.025 128 R HN 0.698 nan 8.270 nan 0.000 0.469 129 E N 3.144 123.354 120.200 0.018 0.000 2.312 129 E HA 0.388 4.737 4.350 -0.002 0.000 0.267 129 E C -2.391 174.213 176.600 0.007 0.000 0.894 129 E CA -2.157 54.253 56.400 0.017 0.000 0.773 129 E CB 2.470 32.182 29.700 0.020 0.000 1.241 129 E HN 0.269 nan 8.360 nan 0.000 0.432 130 P HA -0.080 nan 4.420 nan 0.000 0.269 130 P C 1.061 178.372 177.300 0.018 0.000 1.215 130 P CA 0.070 63.178 63.100 0.014 0.000 0.780 130 P CB 0.686 32.401 31.700 0.025 0.000 0.898 131 V N -0.243 119.683 119.914 0.021 0.000 2.626 131 V HA 0.129 4.248 4.120 -0.002 0.000 0.252 131 V C 1.376 177.486 176.094 0.028 0.000 1.067 131 V CA 1.880 64.196 62.300 0.026 0.000 1.081 131 V CB -1.628 30.215 31.823 0.033 0.000 0.686 131 V HN 0.863 nan 8.190 nan 0.000 0.468 132 G N 0.540 109.360 108.800 0.032 0.000 1.829 132 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.214 132 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.214 132 G C -0.303 174.625 174.900 0.047 0.000 1.627 132 G CA -0.240 44.881 45.100 0.036 0.000 1.390 132 G HN 0.464 nan 8.290 nan 0.000 0.458 133 I N 2.170 122.768 120.570 0.046 0.000 2.312 133 I HA 0.513 4.682 4.170 -0.002 0.000 0.290 133 I C 0.005 176.156 176.117 0.058 0.000 1.008 133 I CA -0.810 60.524 61.300 0.056 0.000 1.226 133 I CB 1.761 39.791 38.000 0.051 0.000 1.371 133 I HN 0.140 nan 8.210 nan 0.000 0.468 134 V N 5.684 125.637 119.914 0.066 0.000 2.383 134 V HA 0.389 4.508 4.120 -0.002 0.000 0.275 134 V C 0.763 176.904 176.094 0.079 0.000 1.036 134 V CA -0.407 61.934 62.300 0.068 0.000 0.889 134 V CB 1.362 33.224 31.823 0.065 0.000 0.985 134 V HN 0.899 nan 8.190 nan 0.000 0.459 135 G N 3.952 112.802 108.800 0.084 0.000 2.356 135 G HA2 0.606 4.565 3.960 -0.002 0.000 0.312 135 G HA3 0.606 4.565 3.960 -0.002 0.000 0.312 135 G C -0.171 174.806 174.900 0.128 0.000 1.096 135 G CA -0.145 45.017 45.100 0.103 0.000 0.950 135 G HN 1.019 nan 8.290 nan 0.000 0.428 136 A N 3.319 126.229 122.820 0.151 0.000 2.271 136 A HA 0.772 5.091 4.320 -0.002 0.000 0.317 136 A C -0.298 177.450 177.584 0.274 0.000 1.245 136 A CA -0.563 51.560 52.037 0.143 0.000 0.857 136 A CB 0.621 19.624 19.000 0.004 0.000 1.175 136 A HN 0.669 nan 8.150 nan 0.000 0.512 137 I N 3.049 123.777 120.570 0.263 0.000 2.410 137 I HA 0.373 4.542 4.170 -0.002 0.000 0.286 137 I C 0.152 176.367 176.117 0.164 0.000 1.009 137 I CA -0.313 61.191 61.300 0.339 0.000 1.111 137 I CB 2.309 40.604 38.000 0.491 0.000 1.262 137 I HN 0.727 nan 8.210 nan 0.000 0.443 138 T N 3.734 118.396 114.554 0.180 0.000 2.912 138 T HA 0.687 5.036 4.350 -0.002 0.000 0.288 138 T C -2.740 171.977 174.700 0.029 0.000 1.030 138 T CA -2.127 60.019 62.100 0.076 0.000 1.020 138 T CB 2.221 71.215 68.868 0.210 0.000 1.056 138 T HN 0.226 nan 8.240 nan 0.000 0.480 139 P HA 0.304 nan 4.420 nan 0.000 0.281 139 P C 0.552 177.870 177.300 0.031 0.000 1.281 139 P CA -0.957 62.120 63.100 -0.038 0.000 0.811 139 P CB 0.722 32.335 31.700 -0.145 0.000 1.154 140 F N 0.598 120.603 119.950 0.091 0.000 2.558 140 F HA -0.014 4.512 4.527 -0.002 0.000 0.298 140 F C 1.498 177.363 175.800 0.110 0.000 1.119 140 F CA 0.866 58.922 58.000 0.094 0.000 1.451 140 F CB -1.467 37.594 39.000 0.102 0.000 1.091 140 F HN 0.107 nan 8.300 nan 0.000 0.563 141 N N 0.697 119.086 118.700 -0.519 0.000 2.290 141 N HA -0.069 4.670 4.740 -0.002 0.000 0.179 141 N C -0.010 175.156 175.510 -0.573 0.000 1.016 141 N CA 0.801 53.629 53.050 -0.371 0.000 0.871 141 N CB -0.866 37.471 38.487 -0.251 0.000 0.987 141 N HN 0.396 nan 8.380 nan 0.000 0.431 142 F N 0.846 120.668 119.950 -0.214 0.000 2.584 142 F HA 0.447 4.973 4.527 -0.002 0.000 0.328 142 F C -1.708 174.038 175.800 -0.089 0.000 1.407 142 F CA -1.863 56.031 58.000 -0.176 0.000 1.145 142 F CB 1.893 40.794 39.000 -0.165 0.000 1.440 142 F HN -0.076 nan 8.300 nan 0.000 0.580 143 P HA -0.150 nan 4.420 nan 0.000 0.223 143 P C 1.669 179.024 177.300 0.092 0.000 1.151 143 P CA 0.919 64.059 63.100 0.068 0.000 0.787 143 P CB 0.779 32.516 31.700 0.060 0.000 0.788 144 L N 0.479 121.744 121.223 0.070 0.000 2.071 144 L HA 0.104 4.443 4.340 -0.002 0.000 0.201 144 L C 2.154 179.076 176.870 0.087 0.000 1.076 144 L CA 1.939 56.828 54.840 0.083 0.000 0.755 144 L CB -1.772 40.318 42.059 0.053 0.000 0.915 144 L HN -0.180 nan 8.230 nan 0.000 0.445 145 N N -0.669 118.083 118.700 0.085 0.000 2.244 145 N HA -0.129 4.610 4.740 -0.002 0.000 0.183 145 N C 1.765 177.317 175.510 0.071 0.000 1.016 145 N CA 1.450 54.530 53.050 0.050 0.000 0.866 145 N CB -0.216 38.309 38.487 0.064 0.000 0.980 145 N HN 0.417 nan 8.380 nan 0.000 0.430 146 L N -0.589 120.697 121.223 0.105 0.000 2.217 146 L HA -0.005 4.334 4.340 -0.002 0.000 0.211 146 L C 2.138 179.033 176.870 0.043 0.000 1.107 146 L CA 0.515 55.407 54.840 0.086 0.000 0.783 146 L CB -0.294 41.793 42.059 0.047 0.000 0.919 146 L HN 0.118 nan 8.230 nan 0.000 0.442 147 S N 0.226 115.952 115.700 0.043 0.000 2.355 147 S HA -0.159 4.310 4.470 -0.002 0.000 0.222 147 S C 2.271 176.822 174.600 -0.081 0.000 1.031 147 S CA 1.213 59.406 58.200 -0.012 0.000 0.993 147 S CB -0.261 63.016 63.200 0.129 0.000 0.859 147 S HN 0.493 nan 8.310 nan 0.000 0.453 148 A N 1.719 124.479 122.820 -0.100 0.000 1.917 148 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 148 A C 1.818 179.093 177.584 -0.514 0.000 1.182 148 A CA 1.578 53.341 52.037 -0.457 0.000 0.633 148 A CB -0.996 17.732 19.000 -0.455 0.000 0.819 148 A HN 0.553 nan 8.150 nan 0.000 0.448 149 H N -0.497 118.425 119.070 -0.247 0.000 2.543 149 H HA -0.006 4.549 4.556 -0.002 0.000 0.286 149 H C 1.632 176.872 175.328 -0.147 0.000 1.037 149 H CA 1.533 57.470 56.048 -0.186 0.000 1.250 149 H CB 0.183 29.871 29.762 -0.123 0.000 1.373 149 H HN 0.601 nan 8.280 nan 0.000 0.580 150 K N -0.516 119.850 120.400 -0.056 0.000 2.306 150 K HA 0.123 4.442 4.320 -0.002 0.000 0.200 150 K C 2.180 178.734 176.600 -0.077 0.000 1.083 150 K CA 0.099 56.355 56.287 -0.053 0.000 0.959 150 K CB 0.660 33.123 32.500 -0.061 0.000 0.994 150 K HN 0.045 nan 8.250 nan 0.000 0.492 151 I N 1.704 122.202 120.570 -0.119 0.000 2.202 151 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 151 I C 2.552 178.631 176.117 -0.063 0.000 1.091 151 I CA 1.196 62.471 61.300 -0.041 0.000 1.368 151 I CB -0.328 37.688 38.000 0.028 0.000 1.058 151 I HN 0.122 nan 8.210 nan 0.000 0.410 152 A N 1.620 124.259 122.820 -0.302 0.000 1.858 152 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 152 A C 0.060 177.577 177.584 -0.112 0.000 1.190 152 A CA 1.799 53.644 52.037 -0.321 0.000 0.617 152 A CB -2.032 16.502 19.000 -0.777 0.000 0.827 152 A HN 0.286 nan 8.150 nan 0.000 0.443 153 P HA -0.075 nan 4.420 nan 0.000 0.219 153 P C 1.594 178.882 177.300 -0.020 0.000 1.150 153 P CA 1.778 64.850 63.100 -0.047 0.000 0.814 153 P CB -0.159 31.517 31.700 -0.040 0.000 0.787 154 A N 0.508 123.324 122.820 -0.006 0.000 1.865 154 A HA -0.171 4.147 4.320 -0.002 0.000 0.217 154 A C 2.369 179.977 177.584 0.041 0.000 1.191 154 A CA 1.588 53.640 52.037 0.026 0.000 0.623 154 A CB -1.618 17.413 19.000 0.051 0.000 0.826 154 A HN 0.106 nan 8.150 nan 0.000 0.444 155 I N -0.248 120.355 120.570 0.054 0.000 2.226 155 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 155 I C 2.938 179.084 176.117 0.048 0.000 1.100 155 I CA 1.062 62.402 61.300 0.065 0.000 1.374 155 I CB -0.378 37.673 38.000 0.086 0.000 1.057 155 I HN 0.367 nan 8.210 nan 0.000 0.413 156 A N 0.553 123.395 122.820 0.038 0.000 2.019 156 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 156 A C 2.171 179.759 177.584 0.006 0.000 1.164 156 A CA 2.255 54.313 52.037 0.036 0.000 0.644 156 A CB -0.941 18.082 19.000 0.039 0.000 0.805 156 A HN 0.542 nan 8.150 nan 0.000 0.449 157 T N -4.761 109.787 114.554 -0.011 0.000 3.105 157 T HA 0.444 4.793 4.350 -0.002 0.000 0.253 157 T C 1.127 175.826 174.700 -0.001 0.000 1.047 157 T CA 0.878 62.956 62.100 -0.037 0.000 0.944 157 T CB 0.169 69.001 68.868 -0.061 0.000 1.016 157 T HN 1.665 nan 8.240 nan 0.000 0.544 158 G N 1.921 110.735 108.800 0.024 0.000 2.149 158 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.235 158 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.235 158 G C -0.259 174.671 174.900 0.049 0.000 1.018 158 G CA -0.467 44.657 45.100 0.040 0.000 0.728 158 G HN 0.584 nan 8.290 nan 0.000 0.508 159 N N -0.410 118.321 118.700 0.052 0.000 2.509 159 N HA 0.461 5.199 4.740 -0.002 0.000 0.287 159 N C 0.543 176.105 175.510 0.086 0.000 1.121 159 N CA -0.356 52.732 53.050 0.063 0.000 0.977 159 N CB 2.040 40.560 38.487 0.056 0.000 1.167 159 N HN 0.046 nan 8.380 nan 0.000 0.476 160 V N 2.328 122.298 119.914 0.093 0.000 2.775 160 V HA 0.290 4.409 4.120 -0.002 0.000 0.299 160 V C 0.526 176.684 176.094 0.107 0.000 1.062 160 V CA -0.149 62.218 62.300 0.112 0.000 1.063 160 V CB 0.654 32.550 31.823 0.122 0.000 0.994 160 V HN 0.454 nan 8.190 nan 0.000 0.483 161 I N 4.043 124.686 120.570 0.122 0.000 2.498 161 I HA 0.511 4.680 4.170 -0.002 0.000 0.290 161 I C -0.586 175.544 176.117 0.021 0.000 1.032 161 I CA -0.845 60.523 61.300 0.114 0.000 1.073 161 I CB 2.095 40.241 38.000 0.244 0.000 1.251 161 I HN 0.456 nan 8.210 nan 0.000 0.426 162 V N 2.389 122.324 119.914 0.036 0.000 2.448 162 V HA 0.555 4.674 4.120 -0.002 0.000 0.295 162 V C -0.757 175.397 176.094 0.100 0.000 1.025 162 V CA -0.380 61.924 62.300 0.007 0.000 0.859 162 V CB 1.402 33.242 31.823 0.027 0.000 0.988 162 V HN 0.884 nan 8.190 nan 0.000 0.431 163 H N 4.112 123.137 119.070 -0.075 0.000 2.727 163 H HA 0.507 5.062 4.556 -0.002 0.000 0.330 163 H C -1.472 173.898 175.328 0.070 0.000 0.986 163 H CA -0.613 55.450 56.048 0.025 0.000 1.251 163 H CB 1.508 31.300 29.762 0.050 0.000 1.493 163 H HN 1.037 nan 8.280 nan 0.000 0.515 164 H N 7.216 126.360 119.070 0.124 0.000 2.556 164 H HA 0.338 4.893 4.556 -0.002 0.000 0.310 164 H C -2.730 172.589 175.328 -0.014 0.000 1.057 164 H CA -1.953 54.089 56.048 -0.009 0.000 1.264 164 H CB 1.315 31.115 29.762 0.063 0.000 1.404 164 H HN 0.436 nan 8.280 nan 0.000 0.462 165 P HA 0.099 nan 4.420 nan 0.000 0.284 165 P C -0.359 176.638 177.300 -0.505 0.000 1.258 165 P CA -0.714 62.123 63.100 -0.438 0.000 0.824 165 P CB 1.565 33.052 31.700 -0.355 0.000 1.038 166 S N 1.086 116.711 115.700 -0.124 0.000 2.546 166 S HA 0.015 4.484 4.470 -0.002 0.000 0.290 166 S C 1.322 175.924 174.600 0.003 0.000 1.290 166 S CA -0.082 58.132 58.200 0.023 0.000 1.069 166 S CB -0.602 62.707 63.200 0.182 0.000 0.846 166 S HN 0.353 nan 8.310 nan 0.000 0.495 167 S N 4.588 120.316 115.700 0.047 0.000 2.500 167 S HA -0.046 4.423 4.470 -0.002 0.000 0.239 167 S C 1.566 176.190 174.600 0.040 0.000 0.989 167 S CA 0.842 59.068 58.200 0.043 0.000 0.951 167 S CB -0.096 63.152 63.200 0.081 0.000 0.759 167 S HN 0.754 nan 8.310 nan 0.000 0.523 168 K N 1.028 121.462 120.400 0.057 0.000 2.296 168 K HA 0.166 4.485 4.320 -0.002 0.000 0.200 168 K C 0.601 177.231 176.600 0.050 0.000 1.048 168 K CA 0.829 57.121 56.287 0.008 0.000 0.966 168 K CB 0.142 32.572 32.500 -0.116 0.000 0.754 168 K HN 0.245 nan 8.250 nan 0.000 0.466 169 A N 1.400 124.284 122.820 0.106 0.000 3.474 169 A HA 0.205 4.524 4.320 -0.002 0.000 0.251 169 A C -2.346 175.276 177.584 0.064 0.000 1.062 169 A CA -0.744 51.353 52.037 0.100 0.000 0.945 169 A CB 0.503 19.603 19.000 0.167 0.000 1.296 169 A HN -0.074 nan 8.150 nan 0.000 0.592 170 P HA 0.017 nan 4.420 nan 0.000 0.240 170 P C 1.389 178.691 177.300 0.004 0.000 1.190 170 P CA 0.297 63.394 63.100 -0.005 0.000 0.781 170 P CB 0.221 31.904 31.700 -0.028 0.000 0.931 171 L N -0.478 120.755 121.223 0.016 0.000 2.083 171 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 171 L C 2.663 179.543 176.870 0.017 0.000 1.083 171 L CA 1.073 55.921 54.840 0.014 0.000 0.752 171 L CB -1.137 40.931 42.059 0.016 0.000 0.899 171 L HN -0.109 nan 8.230 nan 0.000 0.433 172 V N -0.683 119.244 119.914 0.021 0.000 2.626 172 V HA -0.269 3.850 4.120 -0.002 0.000 0.252 172 V C 2.418 178.537 176.094 0.041 0.000 1.067 172 V CA 1.699 64.013 62.300 0.023 0.000 1.081 172 V CB 0.020 31.854 31.823 0.018 0.000 0.686 172 V HN 0.584 nan 8.190 nan 0.000 0.468 173 C N -0.261 119.069 119.300 0.050 0.000 2.457 173 C HA 0.000 4.459 4.460 -0.002 0.000 0.278 173 C C 2.398 177.430 174.990 0.070 0.000 1.309 173 C CA 0.694 59.762 59.018 0.083 0.000 1.735 173 C CB -0.951 26.818 27.740 0.050 0.000 1.992 173 C HN 0.576 nan 8.230 nan 0.000 0.493 174 I N 1.057 121.647 120.570 0.033 0.000 2.226 174 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 174 I C 2.573 178.712 176.117 0.037 0.000 1.100 174 I CA 1.376 62.697 61.300 0.035 0.000 1.374 174 I CB -0.458 37.552 38.000 0.016 0.000 1.057 174 I HN 0.310 nan 8.210 nan 0.000 0.413 175 E N 0.422 120.636 120.200 0.024 0.000 2.077 175 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 175 E C 2.117 178.716 176.600 -0.002 0.000 0.989 175 E CA 1.110 57.515 56.400 0.008 0.000 0.800 175 E CB -0.525 29.175 29.700 0.000 0.000 0.746 175 E HN 0.325 nan 8.360 nan 0.000 0.452 176 L N 0.944 122.175 121.223 0.013 0.000 2.083 176 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 176 L C 2.153 178.998 176.870 -0.042 0.000 1.083 176 L CA 1.939 56.769 54.840 -0.017 0.000 0.752 176 L CB -0.707 41.376 42.059 0.041 0.000 0.899 176 L HN 0.047 nan 8.230 nan 0.000 0.433 177 A N -0.589 122.265 122.820 0.056 0.000 1.940 177 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 177 A C 2.331 179.945 177.584 0.051 0.000 1.176 177 A CA 2.025 54.140 52.037 0.131 0.000 0.631 177 A CB -0.491 18.681 19.000 0.286 0.000 0.814 177 A HN 0.531 nan 8.150 nan 0.000 0.446 178 K N -0.492 119.921 120.400 0.021 0.000 2.057 178 K HA 0.008 4.327 4.320 -0.002 0.000 0.206 178 K C 1.795 178.370 176.600 -0.042 0.000 1.050 178 K CA 1.366 57.652 56.287 -0.001 0.000 0.935 178 K CB -0.328 32.170 32.500 -0.004 0.000 0.715 178 K HN 0.523 nan 8.250 nan 0.000 0.439 179 I N 1.102 121.626 120.570 -0.075 0.000 2.163 179 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 179 I C 2.244 178.268 176.117 -0.155 0.000 1.085 179 I CA 1.368 62.594 61.300 -0.123 0.000 1.347 179 I CB -0.305 37.597 38.000 -0.163 0.000 1.044 179 I HN 0.124 nan 8.210 nan 0.000 0.408 180 I N 0.590 121.043 120.570 -0.194 0.000 2.163 180 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 180 I C 2.658 178.715 176.117 -0.101 0.000 1.085 180 I CA 1.617 62.784 61.300 -0.222 0.000 1.347 180 I CB -0.459 37.279 38.000 -0.435 0.000 1.044 180 I HN 0.312 nan 8.210 nan 0.000 0.408 181 E N 1.259 121.433 120.200 -0.042 0.000 2.058 181 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 181 E C 1.934 178.517 176.600 -0.028 0.000 0.997 181 E CA 1.657 58.054 56.400 -0.005 0.000 0.801 181 E CB 0.011 29.724 29.700 0.020 0.000 0.746 181 E HN 0.440 nan 8.360 nan 0.000 0.450 182 N N 0.566 119.239 118.700 -0.046 0.000 2.104 182 N HA -0.177 4.562 4.740 -0.002 0.000 0.190 182 N C 1.662 177.136 175.510 -0.061 0.000 1.024 182 N CA 1.509 54.525 53.050 -0.057 0.000 0.853 182 N CB -0.576 37.872 38.487 -0.065 0.000 1.008 182 N HN 0.300 nan 8.380 nan 0.000 0.424 183 A N 1.276 124.066 122.820 -0.049 0.000 1.873 183 A HA -0.019 4.300 4.320 -0.002 0.000 0.215 183 A C 2.410 180.040 177.584 0.077 0.000 1.186 183 A CA 0.815 52.860 52.037 0.014 0.000 0.616 183 A CB -0.759 18.240 19.000 -0.001 0.000 0.823 183 A HN 0.203 nan 8.150 nan 0.000 0.442 184 L N -0.613 120.631 121.223 0.035 0.000 2.042 184 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 184 L C 2.637 179.520 176.870 0.021 0.000 1.076 184 L CA 1.917 56.784 54.840 0.044 0.000 0.749 184 L CB -0.505 41.562 42.059 0.013 0.000 0.893 184 L HN 0.383 nan 8.230 nan 0.000 0.432 185 K N 0.105 120.492 120.400 -0.021 0.000 2.057 185 K HA -0.220 4.099 4.320 -0.002 0.000 0.206 185 K C 2.178 178.721 176.600 -0.093 0.000 1.050 185 K CA 1.258 57.518 56.287 -0.045 0.000 0.935 185 K CB -0.118 32.353 32.500 -0.048 0.000 0.715 185 K HN 0.166 nan 8.250 nan 0.000 0.439 186 K N 0.303 120.601 120.400 -0.170 0.000 2.103 186 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 186 K C 0.852 177.134 176.600 -0.531 0.000 1.048 186 K CA 1.550 57.603 56.287 -0.389 0.000 0.930 186 K CB 0.020 32.193 32.500 -0.545 0.000 0.716 186 K HN 0.198 nan 8.250 nan 0.000 0.444 187 Y N 0.561 120.854 120.300 -0.013 0.000 2.607 187 Y HA 0.231 4.780 4.550 -0.002 0.000 0.266 187 Y C -0.192 175.709 175.900 0.002 0.000 1.178 187 Y CA -0.671 57.428 58.100 -0.002 0.000 1.226 187 Y CB 0.476 38.938 38.460 0.003 0.000 1.144 187 Y HN 0.086 nan 8.280 nan 0.000 0.528 188 N N 0.369 119.107 118.700 0.062 0.000 2.758 188 N HA -0.147 4.592 4.740 -0.002 0.000 0.248 188 N C -1.221 174.321 175.510 0.053 0.000 1.076 188 N CA 0.601 53.677 53.050 0.045 0.000 0.696 188 N CB -1.409 37.105 38.487 0.045 0.000 0.979 188 N HN 0.075 nan 8.380 nan 0.000 0.550 189 V N 0.557 120.499 119.914 0.047 0.000 2.459 189 V HA 0.407 4.526 4.120 -0.002 0.000 0.295 189 V C -1.819 174.253 176.094 -0.037 0.000 1.029 189 V CA -1.538 60.775 62.300 0.023 0.000 0.874 189 V CB 1.943 33.790 31.823 0.041 0.000 0.985 189 V HN -0.070 nan 8.190 nan 0.000 0.438 190 P HA 0.111 nan 4.420 nan 0.000 0.264 190 P C 0.940 178.060 177.300 -0.300 0.000 1.183 190 P CA 0.191 63.143 63.100 -0.247 0.000 0.763 190 P CB 0.510 31.908 31.700 -0.504 0.000 0.807 191 L N 2.089 123.180 121.223 -0.220 0.000 2.275 191 L HA -0.063 4.276 4.340 -0.002 0.000 0.215 191 L C 2.384 179.158 176.870 -0.161 0.000 1.119 191 L CA 1.464 56.232 54.840 -0.121 0.000 0.790 191 L CB -1.015 41.017 42.059 -0.045 0.000 0.919 191 L HN 0.572 nan 8.230 nan 0.000 0.443 192 G N 0.310 108.872 108.800 -0.397 0.000 2.586 192 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.215 192 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.215 192 G C 1.595 176.391 174.900 -0.172 0.000 1.128 192 G CA 0.860 45.775 45.100 -0.307 0.000 0.774 192 G HN 0.388 nan 8.290 nan 0.000 0.543 193 V N -2.927 116.859 119.914 -0.214 0.000 2.970 193 V HA 0.234 4.353 4.120 -0.002 0.000 0.260 193 V C 0.670 176.840 176.094 0.127 0.000 1.100 193 V CA 0.467 62.771 62.300 0.007 0.000 1.122 193 V CB -0.729 31.104 31.823 0.017 0.000 0.721 193 V HN 0.252 nan 8.190 nan 0.000 0.483 194 Y N 1.399 121.701 120.300 0.003 0.000 2.386 194 Y HA 0.641 5.190 4.550 -0.002 0.000 0.334 194 Y C -1.009 174.924 175.900 0.055 0.000 1.002 194 Y CA -1.396 56.733 58.100 0.049 0.000 1.068 194 Y CB 1.587 40.079 38.460 0.053 0.000 1.203 194 Y HN 0.165 nan 8.280 nan 0.000 0.443 195 N N 6.954 125.196 118.700 -0.763 0.000 2.519 195 N HA 0.226 4.965 4.740 -0.002 0.000 0.286 195 N C -2.016 173.147 175.510 -0.578 0.000 1.079 195 N CA -0.587 52.180 53.050 -0.472 0.000 0.878 195 N CB 2.618 40.997 38.487 -0.179 0.000 1.375 195 N HN 0.620 nan 8.380 nan 0.000 0.514 196 L N 3.230 124.201 121.223 -0.420 0.000 2.281 196 L HA 0.446 4.784 4.340 -0.002 0.000 0.285 196 L C -0.915 175.883 176.870 -0.120 0.000 1.074 196 L CA -0.138 54.563 54.840 -0.231 0.000 0.817 196 L CB 0.373 42.400 42.059 -0.053 0.000 1.168 196 L HN 0.387 nan 8.230 nan 0.000 0.434 197 L N 5.437 126.609 121.223 -0.085 0.000 2.318 197 L HA 0.465 4.804 4.340 -0.002 0.000 0.277 197 L C 0.054 176.976 176.870 0.088 0.000 1.008 197 L CA -0.634 54.212 54.840 0.010 0.000 0.846 197 L CB 1.325 43.409 42.059 0.042 0.000 1.220 197 L HN 0.624 nan 8.230 nan 0.000 0.423 198 T N -0.604 113.981 114.554 0.053 0.000 2.928 198 T HA 0.920 5.268 4.350 -0.002 0.000 0.284 198 T C 0.366 175.149 174.700 0.138 0.000 1.008 198 T CA -0.113 62.027 62.100 0.067 0.000 1.057 198 T CB 2.449 71.317 68.868 -0.000 0.000 1.018 198 T HN 0.878 nan 8.240 nan 0.000 0.493 199 G N 0.035 108.957 108.800 0.203 0.000 2.320 199 G HA2 0.490 4.449 3.960 -0.002 0.000 0.274 199 G HA3 0.490 4.449 3.960 -0.002 0.000 0.274 199 G C -0.685 174.326 174.900 0.185 0.000 1.324 199 G CA -0.471 44.716 45.100 0.144 0.000 0.957 199 G HN 1.246 nan 8.290 nan 0.000 0.481 200 A N 0.190 123.051 122.820 0.067 0.000 2.492 200 A HA 0.559 4.878 4.320 -0.002 0.000 0.254 200 A C 1.850 179.383 177.584 -0.084 0.000 1.091 200 A CA 1.433 53.488 52.037 0.030 0.000 0.768 200 A CB 0.283 19.285 19.000 0.004 0.000 1.028 200 A HN 2.386 nan 8.150 nan 0.000 0.498 201 G N 1.997 110.767 108.800 -0.049 0.000 2.513 201 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.219 201 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.219 201 G C 1.143 175.945 174.900 -0.163 0.000 1.160 201 G CA 1.234 46.229 45.100 -0.176 0.000 0.767 201 G HN 0.985 nan 8.290 nan 0.000 0.571 202 E N -0.151 120.001 120.200 -0.080 0.000 2.478 202 E HA 0.104 4.453 4.350 -0.002 0.000 0.198 202 E C 1.854 178.409 176.600 -0.074 0.000 1.046 202 E CA 0.621 56.979 56.400 -0.070 0.000 0.870 202 E CB 0.065 29.740 29.700 -0.042 0.000 0.818 202 E HN 0.361 nan 8.360 nan 0.000 0.527 203 V N 0.157 120.017 119.914 -0.090 0.000 2.735 203 V HA -0.074 4.045 4.120 -0.002 0.000 0.234 203 V C 2.134 178.169 176.094 -0.098 0.000 1.121 203 V CA 0.569 62.825 62.300 -0.073 0.000 1.160 203 V CB 0.339 32.134 31.823 -0.047 0.000 0.908 203 V HN 0.159 nan 8.190 nan 0.000 0.495 204 V N 1.153 120.978 119.914 -0.149 0.000 2.283 204 V HA -0.061 4.058 4.120 -0.002 0.000 0.243 204 V C 2.666 178.638 176.094 -0.203 0.000 1.039 204 V CA 2.258 64.466 62.300 -0.153 0.000 1.016 204 V CB -1.397 30.352 31.823 -0.123 0.000 0.650 204 V HN 0.599 nan 8.190 nan 0.000 0.449 205 G N -0.151 108.404 108.800 -0.408 0.000 2.446 205 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.217 205 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.217 205 G C 1.294 176.135 174.900 -0.099 0.000 1.168 205 G CA 1.307 46.266 45.100 -0.235 0.000 0.771 205 G HN 0.581 nan 8.290 nan 0.000 0.551 206 D N 0.049 120.382 120.400 -0.111 0.000 2.123 206 D HA -0.148 4.490 4.640 -0.002 0.000 0.196 206 D C 2.272 178.542 176.300 -0.050 0.000 0.992 206 D CA 1.475 55.430 54.000 -0.076 0.000 0.833 206 D CB -0.135 40.622 40.800 -0.072 0.000 0.954 206 D HN 0.310 nan 8.370 nan 0.000 0.455 207 E N 0.189 120.361 120.200 -0.047 0.000 2.077 207 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 207 E C 2.066 178.661 176.600 -0.009 0.000 0.989 207 E CA 1.056 57.441 56.400 -0.025 0.000 0.800 207 E CB -0.420 29.266 29.700 -0.023 0.000 0.746 207 E HN 0.498 nan 8.360 nan 0.000 0.452 208 I N -0.436 120.133 120.570 -0.002 0.000 2.208 208 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 208 I C 2.208 178.340 176.117 0.024 0.000 1.097 208 I CA 0.883 62.198 61.300 0.025 0.000 1.363 208 I CB -0.243 37.792 38.000 0.057 0.000 1.051 208 I HN 0.047 nan 8.210 nan 0.000 0.413 209 V N 0.021 119.939 119.914 0.006 0.000 2.358 209 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 209 V C 2.258 178.351 176.094 -0.001 0.000 1.047 209 V CA 1.432 63.731 62.300 -0.002 0.000 1.035 209 V CB -0.135 31.664 31.823 -0.039 0.000 0.658 209 V HN 0.238 nan 8.190 nan 0.000 0.452 210 V N -0.462 119.448 119.914 -0.007 0.000 2.649 210 V HA 0.026 4.145 4.120 -0.002 0.000 0.248 210 V C 1.190 177.288 176.094 0.006 0.000 1.054 210 V CA 0.492 62.790 62.300 -0.004 0.000 1.073 210 V CB -0.529 31.286 31.823 -0.013 0.000 0.699 210 V HN 0.573 nan 8.190 nan 0.000 0.463 211 N N 1.430 120.134 118.700 0.007 0.000 2.447 211 N HA -0.067 4.672 4.740 -0.002 0.000 0.263 211 N C 0.934 176.452 175.510 0.015 0.000 1.226 211 N CA 0.421 53.477 53.050 0.009 0.000 0.906 211 N CB 0.967 39.460 38.487 0.010 0.000 1.060 211 N HN 0.446 nan 8.380 nan 0.000 0.468 212 E N 2.587 122.793 120.200 0.010 0.000 2.418 212 E HA -0.110 4.239 4.350 -0.002 0.000 0.197 212 E C 0.781 177.382 176.600 0.003 0.000 1.026 212 E CA 0.757 57.163 56.400 0.010 0.000 0.862 212 E CB 0.317 30.018 29.700 0.002 0.000 0.799 212 E HN 0.590 nan 8.360 nan 0.000 0.518 213 K N 0.279 120.682 120.400 0.005 0.000 2.365 213 K HA 0.055 4.374 4.320 -0.002 0.000 0.197 213 K C 0.402 177.012 176.600 0.016 0.000 1.042 213 K CA 0.099 56.389 56.287 0.005 0.000 0.987 213 K CB 0.594 33.097 32.500 0.005 0.000 0.779 213 K HN -0.092 nan 8.250 nan 0.000 0.484 214 V N 2.596 122.525 119.914 0.024 0.000 2.555 214 V HA -0.017 4.101 4.120 -0.002 0.000 0.286 214 V C 0.602 176.720 176.094 0.040 0.000 1.044 214 V CA 0.202 62.523 62.300 0.036 0.000 1.026 214 V CB 1.152 33.000 31.823 0.041 0.000 0.981 214 V HN 0.275 nan 8.190 nan 0.000 0.480 215 N N 3.023 121.749 118.700 0.044 0.000 2.388 215 N HA 0.271 5.010 4.740 -0.002 0.000 0.176 215 N C 0.133 175.680 175.510 0.063 0.000 1.062 215 N CA 0.142 53.221 53.050 0.048 0.000 0.895 215 N CB 0.430 38.939 38.487 0.037 0.000 1.018 215 N HN 0.714 nan 8.380 nan 0.000 0.456 216 M N 0.618 120.254 119.600 0.061 0.000 2.371 216 M HA 0.397 4.876 4.480 -0.002 0.000 0.287 216 M C -2.195 174.146 176.300 0.068 0.000 1.149 216 M CA -0.616 54.722 55.300 0.063 0.000 0.929 216 M CB 1.938 34.572 32.600 0.057 0.000 1.683 216 M HN -0.272 nan 8.290 nan 0.000 0.470 217 I N 2.838 123.451 120.570 0.072 0.000 2.378 217 I HA 0.413 4.582 4.170 -0.002 0.000 0.291 217 I C -0.516 175.664 176.117 0.106 0.000 0.992 217 I CA -0.313 61.041 61.300 0.090 0.000 1.154 217 I CB 1.361 39.409 38.000 0.079 0.000 1.315 217 I HN 0.778 nan 8.210 nan 0.000 0.448 218 S N 7.400 123.175 115.700 0.124 0.000 2.566 218 S HA 0.580 5.048 4.470 -0.002 0.000 0.324 218 S C -1.065 173.645 174.600 0.184 0.000 1.081 218 S CA -0.420 57.854 58.200 0.123 0.000 1.105 218 S CB 0.298 63.543 63.200 0.075 0.000 0.981 218 S HN 0.368 nan 8.310 nan 0.000 0.464 219 F N 4.067 124.040 119.950 0.038 0.000 2.507 219 F HA 0.654 5.180 4.527 -0.002 0.000 0.325 219 F C -0.475 175.346 175.800 0.036 0.000 1.116 219 F CA -0.214 57.815 58.000 0.048 0.000 0.930 219 F CB 1.972 40.996 39.000 0.040 0.000 1.146 219 F HN 0.383 nan 8.300 nan 0.000 0.447 220 T N 4.802 118.867 114.554 -0.816 0.000 2.809 220 T HA 0.801 5.150 4.350 -0.002 0.000 0.284 220 T C -0.071 173.963 174.700 -1.110 0.000 0.992 220 T CA -0.221 61.464 62.100 -0.693 0.000 0.957 220 T CB 1.155 69.849 68.868 -0.291 0.000 0.942 220 T HN 1.117 nan 8.240 nan 0.000 0.439 221 G N 1.838 110.177 108.800 -0.768 0.000 2.452 221 G HA2 0.411 4.370 3.960 -0.002 0.000 0.224 221 G HA3 0.411 4.370 3.960 -0.002 0.000 0.224 221 G C -0.562 174.340 174.900 0.003 0.000 1.208 221 G CA -0.268 44.606 45.100 -0.377 0.000 0.946 221 G HN 0.947 nan 8.290 nan 0.000 0.481 222 S N 0.190 115.974 115.700 0.139 0.000 2.562 222 S HA 0.436 4.905 4.470 -0.002 0.000 0.281 222 S C 1.432 176.127 174.600 0.159 0.000 1.333 222 S CA 0.943 59.174 58.200 0.052 0.000 1.052 222 S CB 1.457 64.651 63.200 -0.010 0.000 0.884 222 S HN 1.022 nan 8.310 nan 0.000 0.506 223 S N 2.571 118.334 115.700 0.106 0.000 2.383 223 S HA -0.145 4.324 4.470 -0.002 0.000 0.229 223 S C 1.801 176.464 174.600 0.106 0.000 1.030 223 S CA 1.494 59.790 58.200 0.159 0.000 1.002 223 S CB -0.494 62.893 63.200 0.312 0.000 0.829 223 S HN 0.879 nan 8.310 nan 0.000 0.467 224 K N 1.072 121.518 120.400 0.077 0.000 2.020 224 K HA -0.135 4.184 4.320 -0.002 0.000 0.212 224 K C 1.919 178.504 176.600 -0.024 0.000 1.050 224 K CA 1.660 57.962 56.287 0.024 0.000 0.929 224 K CB -0.313 32.192 32.500 0.009 0.000 0.714 224 K HN 0.183 nan 8.250 nan 0.000 0.443 225 V N 0.722 120.616 119.914 -0.034 0.000 2.358 225 V HA -0.163 3.956 4.120 -0.002 0.000 0.246 225 V C 2.446 178.354 176.094 -0.311 0.000 1.047 225 V CA 2.087 64.286 62.300 -0.169 0.000 1.035 225 V CB -0.911 30.813 31.823 -0.164 0.000 0.658 225 V HN 0.659 nan 8.190 nan 0.000 0.452 226 G N -0.268 108.414 108.800 -0.198 0.000 2.440 226 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.218 226 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.218 226 G C 1.497 176.338 174.900 -0.098 0.000 1.154 226 G CA 1.187 46.201 45.100 -0.145 0.000 0.767 226 G HN 0.602 nan 8.290 nan 0.000 0.552 227 E N -0.370 119.800 120.200 -0.051 0.000 2.051 227 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 227 E C 2.380 178.938 176.600 -0.071 0.000 0.991 227 E CA 0.665 57.038 56.400 -0.045 0.000 0.799 227 E CB -0.292 29.393 29.700 -0.024 0.000 0.748 227 E HN 0.200 nan 8.360 nan 0.000 0.449 228 L N 1.046 122.213 121.223 -0.093 0.000 2.043 228 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 228 L C 2.250 179.050 176.870 -0.115 0.000 1.075 228 L CA 1.642 56.422 54.840 -0.100 0.000 0.752 228 L CB -0.870 41.119 42.059 -0.116 0.000 0.891 228 L HN 0.388 nan 8.230 nan 0.000 0.432 229 I N -0.617 119.854 120.570 -0.166 0.000 2.286 229 I HA -0.321 3.848 4.170 -0.002 0.000 0.248 229 I C 2.363 178.426 176.117 -0.090 0.000 1.115 229 I CA 1.631 62.837 61.300 -0.157 0.000 1.392 229 I CB -0.454 37.403 38.000 -0.239 0.000 1.065 229 I HN 0.401 nan 8.210 nan 0.000 0.418 230 T N -1.500 113.009 114.554 -0.075 0.000 2.881 230 T HA -0.160 4.189 4.350 -0.002 0.000 0.270 230 T C 1.667 176.337 174.700 -0.050 0.000 1.068 230 T CA 0.973 63.041 62.100 -0.053 0.000 1.131 230 T CB -0.258 68.583 68.868 -0.045 0.000 0.871 230 T HN 0.349 nan 8.240 nan 0.000 0.479 231 K N 0.535 120.903 120.400 -0.053 0.000 2.400 231 K HA 0.200 4.519 4.320 -0.002 0.000 0.194 231 K C 1.930 178.506 176.600 -0.041 0.000 1.033 231 K CA 0.402 56.662 56.287 -0.045 0.000 1.021 231 K CB 0.248 32.721 32.500 -0.044 0.000 0.808 231 K HN 0.350 nan 8.250 nan 0.000 0.505 232 K N -0.390 119.983 120.400 -0.046 0.000 2.425 232 K HA 0.209 4.528 4.320 -0.002 0.000 0.201 232 K C 1.749 178.334 176.600 -0.025 0.000 1.128 232 K CA 0.215 56.479 56.287 -0.038 0.000 1.000 232 K CB 0.789 33.258 32.500 -0.051 0.000 0.961 232 K HN -0.024 nan 8.250 nan 0.000 0.555 233 A N 1.738 124.543 122.820 -0.025 0.000 1.968 233 A HA 0.155 4.474 4.320 -0.002 0.000 0.217 233 A C 1.312 178.908 177.584 0.021 0.000 1.169 233 A CA 1.608 53.642 52.037 -0.005 0.000 0.638 233 A CB -0.687 18.309 19.000 -0.006 0.000 0.812 233 A HN 0.394 nan 8.150 nan 0.000 0.446 234 G N -1.311 107.498 108.800 0.015 0.000 2.528 234 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.262 234 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.262 234 G C -0.022 174.924 174.900 0.076 0.000 1.200 234 G CA 0.143 45.270 45.100 0.045 0.000 0.951 234 G HN 0.844 nan 8.290 nan 0.000 0.566 235 F N 3.798 123.743 119.950 -0.007 0.000 2.605 235 F HA 0.621 5.147 4.527 -0.002 0.000 0.352 235 F C 0.768 176.567 175.800 -0.001 0.000 1.236 235 F CA -0.150 57.848 58.000 -0.005 0.000 1.267 235 F CB -0.526 38.471 39.000 -0.005 0.000 1.632 235 F HN 0.384 nan 8.300 nan 0.000 0.639 236 K N 2.725 123.270 120.400 0.242 0.000 2.532 236 K HA 0.327 4.646 4.320 -0.002 0.000 0.265 236 K C -0.637 176.028 176.600 0.109 0.000 0.948 236 K CA -1.167 55.222 56.287 0.169 0.000 0.842 236 K CB 2.678 35.237 32.500 0.099 0.000 1.392 236 K HN 0.151 nan 8.250 nan 0.000 0.436 237 K N 1.721 122.179 120.400 0.097 0.000 2.326 237 K HA 0.296 4.615 4.320 -0.002 0.000 0.275 237 K C -0.398 176.231 176.600 0.049 0.000 1.018 237 K CA 0.211 56.534 56.287 0.060 0.000 0.962 237 K CB 0.402 32.937 32.500 0.058 0.000 0.953 237 K HN 0.379 nan 8.250 nan 0.000 0.475 238 I N 1.991 122.581 120.570 0.034 0.000 2.478 238 I HA 0.320 4.489 4.170 -0.002 0.000 0.287 238 I C -0.739 175.401 176.117 0.038 0.000 1.042 238 I CA -0.673 60.649 61.300 0.036 0.000 1.067 238 I CB 2.061 40.072 38.000 0.018 0.000 1.233 238 I HN 0.568 nan 8.210 nan 0.000 0.431 239 A N 7.845 130.699 122.820 0.057 0.000 2.343 239 A HA 0.941 5.260 4.320 -0.002 0.000 0.316 239 A C -1.063 176.573 177.584 0.087 0.000 1.104 239 A CA -0.457 51.612 52.037 0.053 0.000 0.768 239 A CB 1.162 20.190 19.000 0.046 0.000 1.213 239 A HN 0.684 nan 8.150 nan 0.000 0.456 240 L N 1.764 123.030 121.223 0.070 0.000 2.438 240 L HA 0.494 4.833 4.340 -0.002 0.000 0.270 240 L C -0.449 176.445 176.870 0.040 0.000 0.972 240 L CA -0.264 54.649 54.840 0.121 0.000 0.831 240 L CB 2.331 44.467 42.059 0.129 0.000 1.273 240 L HN 0.747 nan 8.230 nan 0.000 0.405 241 E N 4.534 124.746 120.200 0.020 0.000 2.183 241 E HA 0.496 4.844 4.350 -0.002 0.000 0.250 241 E C -0.854 175.719 176.600 -0.044 0.000 0.901 241 E CA -0.247 56.116 56.400 -0.062 0.000 0.741 241 E CB 1.645 31.306 29.700 -0.064 0.000 1.182 241 E HN 0.467 nan 8.360 nan 0.000 0.425 242 L N 0.431 121.643 121.223 -0.019 0.000 2.793 242 L HA 0.691 5.030 4.340 -0.002 0.000 0.242 242 L C 1.053 177.905 176.870 -0.030 0.000 1.315 242 L CA -0.884 53.966 54.840 0.017 0.000 1.263 242 L CB 0.333 42.446 42.059 0.091 0.000 2.076 242 L HN 0.398 nan 8.230 nan 0.000 0.575 243 G N -1.888 106.872 108.800 -0.068 0.000 3.008 243 G HA2 0.731 4.690 3.960 -0.002 0.000 0.181 243 G HA3 0.731 4.690 3.960 -0.002 0.000 0.181 243 G C -0.943 173.782 174.900 -0.293 0.000 1.309 243 G CA -0.286 44.741 45.100 -0.121 0.000 1.009 243 G HN 0.874 nan 8.290 nan 0.000 0.584 244 G N -2.803 105.744 108.800 -0.422 0.000 2.368 244 G HA2 0.474 4.433 3.960 -0.002 0.000 0.293 244 G HA3 0.474 4.433 3.960 -0.002 0.000 0.293 244 G C -1.887 172.891 174.900 -0.204 0.000 1.467 244 G CA -0.331 44.469 45.100 -0.500 0.000 0.804 244 G HN 1.024 nan 8.290 nan 0.000 0.535 245 V N 2.271 122.222 119.914 0.061 0.000 2.259 245 V HA 0.298 4.417 4.120 -0.002 0.000 0.267 245 V C -0.373 175.848 176.094 0.211 0.000 1.051 245 V CA -1.238 61.164 62.300 0.171 0.000 0.830 245 V CB 0.572 32.549 31.823 0.257 0.000 1.080 245 V HN 0.536 nan 8.190 nan 0.000 0.467 246 N N 6.943 125.728 118.700 0.143 0.000 2.411 246 N HA 0.260 4.999 4.740 -0.002 0.000 0.259 246 N C -2.588 172.933 175.510 0.018 0.000 1.103 246 N CA -1.056 52.056 53.050 0.104 0.000 0.954 246 N CB 1.727 40.265 38.487 0.086 0.000 1.085 246 N HN 0.354 nan 8.380 nan 0.000 0.485 247 P HA 0.206 nan 4.420 nan 0.000 0.286 247 P C -0.813 176.415 177.300 -0.119 0.000 1.269 247 P CA -0.380 62.681 63.100 -0.065 0.000 0.787 247 P CB 1.237 32.920 31.700 -0.028 0.000 0.920 248 N N 3.629 122.293 118.700 -0.060 0.000 2.442 248 N HA 0.378 5.117 4.740 -0.002 0.000 0.274 248 N C -0.550 174.933 175.510 -0.045 0.000 1.002 248 N CA -0.533 52.505 53.050 -0.021 0.000 0.910 248 N CB 1.635 40.155 38.487 0.055 0.000 1.244 248 N HN 0.355 nan 8.380 nan 0.000 0.492 249 I N 2.155 122.699 120.570 -0.043 0.000 2.354 249 I HA 0.271 4.440 4.170 -0.002 0.000 0.292 249 I C -0.232 175.837 176.117 -0.079 0.000 0.989 249 I CA -0.838 60.393 61.300 -0.114 0.000 1.188 249 I CB 1.824 39.709 38.000 -0.191 0.000 1.342 249 I HN 0.065 nan 8.210 nan 0.000 0.457 250 V N 7.449 127.243 119.914 -0.200 0.000 2.293 250 V HA 0.351 4.470 4.120 -0.002 0.000 0.275 250 V C 0.320 176.291 176.094 -0.204 0.000 1.021 250 V CA -0.555 61.610 62.300 -0.225 0.000 0.815 250 V CB 1.025 32.517 31.823 -0.551 0.000 1.025 250 V HN 0.516 nan 8.190 nan 0.000 0.448 251 L N 4.422 125.551 121.223 -0.156 0.000 2.466 251 L HA 0.299 4.638 4.340 -0.002 0.000 0.257 251 L C 1.889 178.706 176.870 -0.088 0.000 1.189 251 L CA -0.444 54.313 54.840 -0.138 0.000 0.813 251 L CB 0.794 42.757 42.059 -0.159 0.000 1.118 251 L HN 0.737 nan 8.230 nan 0.000 0.471 252 K N 0.352 120.716 120.400 -0.060 0.000 2.281 252 K HA -0.168 4.151 4.320 -0.002 0.000 0.203 252 K C 0.723 177.311 176.600 -0.020 0.000 1.046 252 K CA 1.638 57.905 56.287 -0.034 0.000 0.938 252 K CB -0.158 32.331 32.500 -0.018 0.000 0.737 252 K HN 0.736 nan 8.250 nan 0.000 0.458 253 D N 0.863 121.250 120.400 -0.021 0.000 2.342 253 D HA 0.106 4.745 4.640 -0.002 0.000 0.221 253 D C 0.145 176.445 176.300 -0.001 0.000 1.101 253 D CA -0.305 53.691 54.000 -0.008 0.000 0.837 253 D CB 0.169 40.964 40.800 -0.008 0.000 0.938 253 D HN 0.289 nan 8.370 nan 0.000 0.508 254 A N 0.712 123.531 122.820 -0.001 0.000 2.425 254 A HA 0.098 4.417 4.320 -0.002 0.000 0.242 254 A C 0.315 177.919 177.584 0.034 0.000 1.077 254 A CA -0.265 51.789 52.037 0.029 0.000 0.781 254 A CB 0.258 19.275 19.000 0.028 0.000 1.020 254 A HN 0.161 nan 8.150 nan 0.000 0.494 255 D N 2.162 122.594 120.400 0.053 0.000 2.342 255 D HA 0.113 4.752 4.640 -0.002 0.000 0.260 255 D C 1.032 177.355 176.300 0.039 0.000 1.278 255 D CA 0.067 54.094 54.000 0.045 0.000 0.910 255 D CB 0.303 41.135 40.800 0.053 0.000 1.079 255 D HN 0.472 nan 8.370 nan 0.000 0.496 256 L N 3.618 124.865 121.223 0.040 0.000 2.056 256 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 256 L C 1.919 178.810 176.870 0.036 0.000 1.078 256 L CA 0.903 55.780 54.840 0.060 0.000 0.749 256 L CB -0.345 41.765 42.059 0.084 0.000 0.901 256 L HN 0.432 nan 8.230 nan 0.000 0.433 257 N N -0.169 118.545 118.700 0.023 0.000 2.069 257 N HA -0.196 4.543 4.740 -0.002 0.000 0.191 257 N C 1.777 177.298 175.510 0.018 0.000 1.031 257 N CA 1.141 54.199 53.050 0.014 0.000 0.852 257 N CB 0.048 38.543 38.487 0.014 0.000 1.018 257 N HN 0.254 nan 8.380 nan 0.000 0.423 258 K N 0.714 121.131 120.400 0.029 0.000 2.057 258 K HA -0.025 4.294 4.320 -0.002 0.000 0.206 258 K C 2.118 178.727 176.600 0.015 0.000 1.050 258 K CA 1.018 57.335 56.287 0.049 0.000 0.935 258 K CB -0.216 32.333 32.500 0.082 0.000 0.715 258 K HN 0.186 nan 8.250 nan 0.000 0.439 259 A N 1.400 124.162 122.820 -0.097 0.000 1.898 259 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 259 A C 2.501 179.942 177.584 -0.239 0.000 1.181 259 A CA 1.295 53.029 52.037 -0.505 0.000 0.620 259 A CB -0.662 17.980 19.000 -0.597 0.000 0.819 259 A HN 0.048 nan 8.150 nan 0.000 0.442 260 V N 1.046 120.950 119.914 -0.017 0.000 2.295 260 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 260 V C 2.340 178.499 176.094 0.109 0.000 1.049 260 V CA 2.245 64.581 62.300 0.060 0.000 1.024 260 V CB -0.965 30.837 31.823 -0.034 0.000 0.648 260 V HN 0.554 nan 8.190 nan 0.000 0.447 261 N N 0.449 119.185 118.700 0.060 0.000 2.120 261 N HA -0.108 4.631 4.740 -0.002 0.000 0.188 261 N C 1.851 177.429 175.510 0.113 0.000 1.024 261 N CA 1.687 54.783 53.050 0.077 0.000 0.852 261 N CB -0.550 37.972 38.487 0.059 0.000 1.003 261 N HN 0.494 nan 8.380 nan 0.000 0.424 262 A N 0.845 123.735 122.820 0.116 0.000 1.898 262 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 262 A C 2.321 180.022 177.584 0.194 0.000 1.181 262 A CA 0.871 53.018 52.037 0.184 0.000 0.620 262 A CB -0.625 18.569 19.000 0.324 0.000 0.819 262 A HN 0.217 nan 8.150 nan 0.000 0.442 263 L N -0.274 121.043 121.223 0.157 0.000 2.240 263 L HA -0.077 4.262 4.340 -0.002 0.000 0.211 263 L C 2.238 179.315 176.870 0.345 0.000 1.106 263 L CA 0.214 55.181 54.840 0.211 0.000 0.793 263 L CB -0.299 41.825 42.059 0.109 0.000 0.927 263 L HN 0.306 nan 8.230 nan 0.000 0.446 264 I N 0.374 121.153 120.570 0.350 0.000 2.226 264 I HA -0.276 3.892 4.170 -0.002 0.000 0.245 264 I C 2.421 178.665 176.117 0.212 0.000 1.100 264 I CA 1.612 63.071 61.300 0.264 0.000 1.374 264 I CB -0.740 37.349 38.000 0.147 0.000 1.057 264 I HN 0.300 nan 8.210 nan 0.000 0.413 265 K N 0.493 120.995 120.400 0.170 0.000 2.026 265 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 265 K C 2.141 178.809 176.600 0.113 0.000 1.048 265 K CA 1.571 57.946 56.287 0.147 0.000 0.929 265 K CB -0.571 32.012 32.500 0.138 0.000 0.713 265 K HN 0.404 nan 8.250 nan 0.000 0.439 266 G N 0.384 109.245 108.800 0.102 0.000 2.422 266 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 266 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 266 G C 1.477 176.356 174.900 -0.036 0.000 1.140 266 G CA 0.675 45.814 45.100 0.064 0.000 0.775 266 G HN 0.168 nan 8.290 nan 0.000 0.545 267 S N 0.107 115.708 115.700 -0.165 0.000 2.395 267 S HA 0.095 4.564 4.470 -0.002 0.000 0.225 267 S C 1.469 175.704 174.600 -0.608 0.000 1.027 267 S CA 0.692 58.572 58.200 -0.532 0.000 0.965 267 S CB -0.165 62.449 63.200 -0.978 0.000 0.812 267 S HN 0.349 nan 8.310 nan 0.000 0.482 268 F N 0.345 120.352 119.950 0.095 0.000 2.728 268 F HA 0.436 4.962 4.527 -0.002 0.000 0.314 268 F C 0.437 176.273 175.800 0.059 0.000 1.094 268 F CA -1.168 56.866 58.000 0.056 0.000 1.217 268 F CB -0.047 38.969 39.000 0.026 0.000 1.056 268 F HN -0.013 nan 8.300 nan 0.000 0.577 269 I N 1.837 122.528 120.570 0.202 0.000 2.826 269 I HA -0.254 3.915 4.170 -0.002 0.000 0.295 269 I C 0.911 177.164 176.117 0.227 0.000 1.213 269 I CA 0.587 62.004 61.300 0.194 0.000 1.436 269 I CB -0.934 37.170 38.000 0.174 0.000 1.348 269 I HN 0.376 nan 8.210 nan 0.000 0.570 270 Y N 5.950 126.285 120.300 0.058 0.000 3.225 270 Y HA -0.318 4.231 4.550 -0.002 0.000 0.211 270 Y C 1.174 177.096 175.900 0.037 0.000 1.223 270 Y CA 0.734 58.838 58.100 0.008 0.000 1.284 270 Y CB -1.348 37.065 38.460 -0.077 0.000 1.367 270 Y HN 0.828 nan 8.280 nan 0.000 0.566 271 A N -0.655 122.174 122.820 0.016 0.000 2.799 271 A HA 0.039 4.358 4.320 -0.002 0.000 0.287 271 A C 2.535 180.112 177.584 -0.012 0.000 1.484 271 A CA 1.885 53.927 52.037 0.009 0.000 0.813 271 A CB -1.885 17.072 19.000 -0.072 0.000 1.009 271 A HN 2.600 nan 8.150 nan 0.000 0.545 272 G N -2.235 106.561 108.800 -0.006 0.000 2.155 272 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.257 272 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.257 272 G C 0.133 174.852 174.900 -0.302 0.000 0.983 272 G CA 0.876 45.925 45.100 -0.084 0.000 0.676 272 G HN 1.373 nan 8.290 nan 0.000 0.528 273 Q N -0.016 119.541 119.800 -0.404 0.000 2.894 273 Q HA 0.466 4.804 4.340 -0.002 0.000 0.358 273 Q C -0.132 175.347 176.000 -0.869 0.000 1.155 273 Q CA -0.106 55.186 55.803 -0.852 0.000 0.960 273 Q CB 0.937 29.424 28.738 -0.419 0.000 1.428 273 Q HN 0.364 nan 8.270 nan 0.000 0.437 274 V N -0.515 118.919 119.914 -0.799 0.000 2.789 274 V HA 0.066 4.185 4.120 -0.002 0.000 0.311 274 V C 1.177 177.153 176.094 -0.198 0.000 1.073 274 V CA -0.969 61.177 62.300 -0.257 0.000 0.921 274 V CB 1.459 33.286 31.823 0.006 0.000 1.009 274 V HN 0.676 nan 8.190 nan 0.000 0.426 275 C N 1.759 121.113 119.300 0.090 0.000 2.419 275 C HA -0.055 4.404 4.460 -0.002 0.000 0.281 275 C C 1.700 176.729 174.990 0.065 0.000 1.336 275 C CA 0.983 60.121 59.018 0.200 0.000 1.770 275 C CB -1.367 26.460 27.740 0.145 0.000 1.929 275 C HN 0.857 nan 8.230 nan 0.000 0.509 276 I N -0.342 120.222 120.570 -0.010 0.000 3.891 276 I HA 0.255 4.424 4.170 -0.002 0.000 0.331 276 I C 0.421 176.543 176.117 0.009 0.000 1.406 276 I CA -0.274 61.014 61.300 -0.018 0.000 1.139 276 I CB -0.541 37.394 38.000 -0.108 0.000 1.056 276 I HN 0.015 nan 8.210 nan 0.000 0.399 277 S N 1.624 117.312 115.700 -0.020 0.000 2.573 277 S HA 0.157 4.626 4.470 -0.002 0.000 0.277 277 S C 0.544 175.147 174.600 0.004 0.000 1.346 277 S CA -0.473 57.712 58.200 -0.024 0.000 1.034 277 S CB 1.470 64.618 63.200 -0.086 0.000 0.879 277 S HN 0.213 nan 8.310 nan 0.000 0.528 278 V N 3.310 123.220 119.914 -0.007 0.000 2.475 278 V HA 0.050 4.169 4.120 -0.002 0.000 0.292 278 V C 1.524 177.621 176.094 0.005 0.000 1.003 278 V CA 0.975 63.273 62.300 -0.003 0.000 1.120 278 V CB 0.034 31.839 31.823 -0.030 0.000 0.937 278 V HN 1.146 nan 8.190 nan 0.000 0.476 279 G N 4.944 113.765 108.800 0.035 0.000 2.545 279 G HA2 0.264 4.223 3.960 -0.002 0.000 0.212 279 G HA3 0.264 4.223 3.960 -0.002 0.000 0.212 279 G C 0.351 175.285 174.900 0.057 0.000 1.144 279 G CA 0.389 45.527 45.100 0.064 0.000 0.813 279 G HN 0.700 nan 8.290 nan 0.000 0.531 280 M N -0.954 118.667 119.600 0.035 0.000 2.471 280 M HA 0.607 5.086 4.480 -0.002 0.000 0.284 280 M C -2.224 174.060 176.300 -0.027 0.000 1.203 280 M CA -0.810 54.501 55.300 0.019 0.000 0.915 280 M CB 2.103 34.729 32.600 0.043 0.000 1.734 280 M HN -0.194 nan 8.290 nan 0.000 0.485 281 I N 3.642 124.175 120.570 -0.063 0.000 2.362 281 I HA 0.455 4.624 4.170 -0.002 0.000 0.289 281 I C -1.029 175.006 176.117 -0.138 0.000 0.994 281 I CA -0.802 60.414 61.300 -0.141 0.000 1.158 281 I CB 1.810 39.664 38.000 -0.244 0.000 1.315 281 I HN 0.637 nan 8.210 nan 0.000 0.451 282 L N 7.207 128.343 121.223 -0.144 0.000 2.272 282 L HA 0.613 4.952 4.340 -0.002 0.000 0.289 282 L C -0.439 176.303 176.870 -0.214 0.000 1.032 282 L CA -0.726 54.040 54.840 -0.123 0.000 0.810 282 L CB 1.740 43.767 42.059 -0.055 0.000 1.205 282 L HN 0.342 nan 8.230 nan 0.000 0.422 283 V N 3.264 123.048 119.914 -0.216 0.000 2.656 283 V HA 0.281 4.400 4.120 -0.002 0.000 0.307 283 V C -0.412 175.590 176.094 -0.154 0.000 1.051 283 V CA -0.584 61.541 62.300 -0.290 0.000 0.893 283 V CB 2.240 33.782 31.823 -0.468 0.000 0.999 283 V HN 0.798 nan 8.190 nan 0.000 0.426 284 D N 4.116 124.433 120.400 -0.137 0.000 2.493 284 D HA -0.001 4.638 4.640 -0.002 0.000 0.240 284 D C 1.096 177.369 176.300 -0.044 0.000 1.142 284 D CA 0.452 54.410 54.000 -0.069 0.000 0.872 284 D CB 1.220 41.986 40.800 -0.058 0.000 1.173 284 D HN 0.750 nan 8.370 nan 0.000 0.467 285 E N 1.353 121.541 120.200 -0.020 0.000 2.114 285 E HA -0.256 4.093 4.350 -0.002 0.000 0.199 285 E C 1.965 178.567 176.600 0.003 0.000 1.008 285 E CA 1.665 58.063 56.400 -0.004 0.000 0.810 285 E CB -0.034 29.668 29.700 0.003 0.000 0.739 285 E HN 0.581 nan 8.360 nan 0.000 0.456 286 S N 0.900 116.600 115.700 0.001 0.000 2.442 286 S HA -0.129 4.340 4.470 -0.002 0.000 0.236 286 S C 1.870 176.478 174.600 0.013 0.000 1.007 286 S CA 1.224 59.428 58.200 0.007 0.000 0.965 286 S CB -0.474 62.728 63.200 0.004 0.000 0.773 286 S HN 0.481 nan 8.310 nan 0.000 0.504 287 I N -3.226 117.350 120.570 0.011 0.000 4.240 287 I HA 0.634 4.803 4.170 -0.002 0.000 0.331 287 I C 1.872 178.029 176.117 0.067 0.000 1.381 287 I CA -0.024 61.296 61.300 0.034 0.000 1.136 287 I CB -0.065 37.949 38.000 0.024 0.000 1.137 287 I HN 0.160 nan 8.210 nan 0.000 0.411 288 A N 1.882 124.730 122.820 0.045 0.000 1.883 288 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 288 A C 1.883 179.542 177.584 0.126 0.000 1.186 288 A CA 2.410 54.491 52.037 0.075 0.000 0.624 288 A CB -0.618 18.404 19.000 0.036 0.000 0.822 288 A HN 0.457 nan 8.150 nan 0.000 0.444 289 D N -0.303 120.148 120.400 0.085 0.000 2.097 289 D HA -0.125 4.514 4.640 -0.002 0.000 0.195 289 D C 1.998 178.348 176.300 0.082 0.000 0.989 289 D CA 1.516 55.561 54.000 0.076 0.000 0.827 289 D CB -0.275 40.555 40.800 0.050 0.000 0.966 289 D HN 0.511 nan 8.370 nan 0.000 0.456 290 K N -0.352 120.098 120.400 0.083 0.000 2.057 290 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 290 K C 2.128 178.778 176.600 0.084 0.000 1.049 290 K CA 0.596 56.925 56.287 0.070 0.000 0.931 290 K CB -0.279 32.259 32.500 0.063 0.000 0.714 290 K HN 0.106 nan 8.250 nan 0.000 0.440 291 F N 1.913 121.862 119.950 -0.000 0.000 2.075 291 F HA -0.169 4.357 4.527 -0.002 0.000 0.297 291 F C 1.925 177.753 175.800 0.047 0.000 1.113 291 F CA 1.327 59.323 58.000 -0.007 0.000 1.218 291 F CB -0.174 38.788 39.000 -0.063 0.000 0.984 291 F HN -0.125 nan 8.300 nan 0.000 0.472 292 I N 0.442 121.098 120.570 0.143 0.000 2.208 292 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 292 I C 2.521 178.652 176.117 0.023 0.000 1.097 292 I CA 1.960 63.323 61.300 0.104 0.000 1.363 292 I CB -0.659 37.439 38.000 0.164 0.000 1.051 292 I HN 0.311 nan 8.210 nan 0.000 0.413 293 E N 1.104 121.311 120.200 0.012 0.000 2.058 293 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 293 E C 2.344 178.918 176.600 -0.044 0.000 0.997 293 E CA 1.532 57.929 56.400 -0.004 0.000 0.801 293 E CB -0.071 29.631 29.700 0.003 0.000 0.746 293 E HN 0.390 nan 8.360 nan 0.000 0.450 294 M N -0.341 119.207 119.600 -0.087 0.000 2.117 294 M HA -0.098 4.381 4.480 -0.002 0.000 0.262 294 M C 2.129 178.349 176.300 -0.133 0.000 1.065 294 M CA 1.297 56.529 55.300 -0.112 0.000 1.114 294 M CB -0.273 32.248 32.600 -0.132 0.000 1.361 294 M HN 0.184 nan 8.290 nan 0.000 0.408 295 F N 0.440 120.142 119.950 -0.413 0.000 2.113 295 F HA -0.142 4.384 4.527 -0.002 0.000 0.297 295 F C 2.088 177.809 175.800 -0.132 0.000 1.103 295 F CA 1.301 59.082 58.000 -0.365 0.000 1.248 295 F CB -0.340 38.277 39.000 -0.638 0.000 0.999 295 F HN -0.224 nan 8.300 nan 0.000 0.475 296 V N 0.850 120.737 119.914 -0.045 0.000 2.343 296 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 296 V C 2.172 178.192 176.094 -0.124 0.000 1.051 296 V CA 2.119 64.375 62.300 -0.074 0.000 1.036 296 V CB -0.836 30.998 31.823 0.018 0.000 0.654 296 V HN 0.352 nan 8.190 nan 0.000 0.451 297 N N 0.105 118.746 118.700 -0.100 0.000 2.166 297 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 297 N C 1.805 177.246 175.510 -0.115 0.000 1.019 297 N CA 1.062 54.058 53.050 -0.089 0.000 0.856 297 N CB -0.260 38.189 38.487 -0.064 0.000 0.993 297 N HN 0.409 nan 8.380 nan 0.000 0.426 298 K N 0.847 121.157 120.400 -0.150 0.000 2.103 298 K HA 0.108 4.427 4.320 -0.002 0.000 0.204 298 K C 1.887 178.367 176.600 -0.199 0.000 1.052 298 K CA 0.727 56.923 56.287 -0.151 0.000 0.945 298 K CB -0.299 32.117 32.500 -0.139 0.000 0.722 298 K HN 0.128 nan 8.250 nan 0.000 0.443 299 A N 1.747 124.388 122.820 -0.299 0.000 1.969 299 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 299 A C 2.112 179.530 177.584 -0.277 0.000 1.169 299 A CA 1.262 53.079 52.037 -0.366 0.000 0.635 299 A CB -0.283 18.443 19.000 -0.456 0.000 0.810 299 A HN 0.210 nan 8.150 nan 0.000 0.445 300 K N -0.282 120.008 120.400 -0.183 0.000 2.074 300 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 300 K C 1.649 178.190 176.600 -0.098 0.000 1.048 300 K CA 1.881 58.097 56.287 -0.118 0.000 0.926 300 K CB -0.320 32.129 32.500 -0.086 0.000 0.713 300 K HN 0.555 nan 8.250 nan 0.000 0.444 301 V N -0.859 118.994 119.914 -0.102 0.000 3.649 301 V HA 0.168 4.287 4.120 -0.002 0.000 0.275 301 V C 0.603 176.650 176.094 -0.078 0.000 1.281 301 V CA -0.078 62.178 62.300 -0.073 0.000 1.143 301 V CB -0.579 31.208 31.823 -0.059 0.000 0.892 301 V HN 0.039 nan 8.190 nan 0.000 0.441 302 L N 2.445 123.597 121.223 -0.118 0.000 2.490 302 L HA 0.209 4.548 4.340 -0.002 0.000 0.274 302 L C 0.366 177.183 176.870 -0.089 0.000 1.201 302 L CA 0.228 54.996 54.840 -0.121 0.000 0.869 302 L CB -0.030 41.904 42.059 -0.210 0.000 1.123 302 L HN 0.308 nan 8.230 nan 0.000 0.484 303 N N 2.826 121.484 118.700 -0.069 0.000 2.408 303 N HA 0.183 4.922 4.740 -0.002 0.000 0.257 303 N C -0.758 174.701 175.510 -0.085 0.000 1.064 303 N CA -0.149 52.868 53.050 -0.056 0.000 0.952 303 N CB 1.592 40.054 38.487 -0.041 0.000 1.093 303 N HN 0.193 nan 8.380 nan 0.000 0.490 304 V N 1.518 121.370 119.914 -0.102 0.000 2.347 304 V HA 0.819 4.938 4.120 -0.002 0.000 0.280 304 V C 0.883 176.900 176.094 -0.128 0.000 1.021 304 V CA -0.309 61.868 62.300 -0.205 0.000 0.847 304 V CB 0.845 32.373 31.823 -0.493 0.000 0.990 304 V HN 0.889 nan 8.190 nan 0.000 0.444 305 G N 4.139 112.878 108.800 -0.102 0.000 2.441 305 G HA2 0.081 4.040 3.960 -0.002 0.000 0.225 305 G HA3 0.081 4.040 3.960 -0.002 0.000 0.225 305 G C -0.935 173.811 174.900 -0.257 0.000 1.200 305 G CA -0.725 44.354 45.100 -0.036 0.000 0.947 305 G HN 0.527 nan 8.290 nan 0.000 0.484 306 N N 1.992 120.382 118.700 -0.516 0.000 2.438 306 N HA 0.260 4.999 4.740 -0.002 0.000 0.267 306 N C -1.240 173.976 175.510 -0.491 0.000 1.222 306 N CA -1.459 50.973 53.050 -1.030 0.000 0.930 306 N CB 1.664 39.728 38.487 -0.706 0.000 1.083 306 N HN 0.001 nan 8.380 nan 0.000 0.476 307 P HA -0.085 nan 4.420 nan 0.000 0.222 307 P C 1.384 178.602 177.300 -0.137 0.000 1.147 307 P CA 0.914 63.906 63.100 -0.179 0.000 0.790 307 P CB 0.311 31.956 31.700 -0.092 0.000 0.780 308 L N -1.197 119.930 121.223 -0.160 0.000 2.376 308 L HA -0.012 4.327 4.340 -0.002 0.000 0.219 308 L C 1.110 177.929 176.870 -0.085 0.000 1.133 308 L CA 0.504 55.285 54.840 -0.098 0.000 0.816 308 L CB -0.622 41.390 42.059 -0.079 0.000 0.933 308 L HN -0.015 nan 8.230 nan 0.000 0.449 309 D N 0.417 120.752 120.400 -0.108 0.000 2.348 309 D HA -0.041 4.598 4.640 -0.002 0.000 0.253 309 D C 1.035 177.300 176.300 -0.059 0.000 1.161 309 D CA 0.069 54.023 54.000 -0.077 0.000 0.876 309 D CB 1.178 41.926 40.800 -0.087 0.000 1.160 309 D HN 0.048 nan 8.370 nan 0.000 0.459 310 E N 3.119 123.294 120.200 -0.041 0.000 2.267 310 E HA -0.213 4.136 4.350 -0.002 0.000 0.197 310 E C 1.394 177.977 176.600 -0.028 0.000 0.998 310 E CA 0.731 57.113 56.400 -0.030 0.000 0.830 310 E CB 0.127 29.814 29.700 -0.022 0.000 0.751 310 E HN 0.550 nan 8.360 nan 0.000 0.491 311 K N 0.792 121.173 120.400 -0.032 0.000 2.296 311 K HA -0.016 4.303 4.320 -0.002 0.000 0.200 311 K C 0.249 176.828 176.600 -0.035 0.000 1.048 311 K CA 0.512 56.781 56.287 -0.029 0.000 0.966 311 K CB 0.234 32.718 32.500 -0.027 0.000 0.754 311 K HN -0.113 nan 8.250 nan 0.000 0.466 312 T N 2.078 116.603 114.554 -0.048 0.000 2.853 312 T HA -0.001 4.348 4.350 -0.002 0.000 0.298 312 T C 0.145 174.822 174.700 -0.038 0.000 0.978 312 T CA -0.250 61.816 62.100 -0.057 0.000 1.152 312 T CB 1.069 69.882 68.868 -0.091 0.000 0.914 312 T HN 0.161 nan 8.240 nan 0.000 0.539 313 D N 1.891 122.268 120.400 -0.038 0.000 2.262 313 D HA 0.081 4.720 4.640 -0.002 0.000 0.212 313 D C 0.380 176.677 176.300 -0.005 0.000 0.964 313 D CA 0.743 54.733 54.000 -0.016 0.000 0.875 313 D CB 0.521 41.303 40.800 -0.029 0.000 0.996 313 D HN 0.276 nan 8.370 nan 0.000 0.497 314 V N 1.004 120.892 119.914 -0.042 0.000 2.482 314 V HA 0.575 4.693 4.120 -0.002 0.000 0.295 314 V C 0.613 176.671 176.094 -0.060 0.000 1.026 314 V CA -0.828 61.449 62.300 -0.039 0.000 0.856 314 V CB 1.591 33.360 31.823 -0.090 0.000 1.001 314 V HN 0.050 nan 8.190 nan 0.000 0.424 315 G N 5.367 114.159 108.800 -0.014 0.000 2.532 315 G HA2 0.684 4.643 3.960 -0.002 0.000 0.291 315 G HA3 0.684 4.643 3.960 -0.002 0.000 0.291 315 G C -2.650 172.265 174.900 0.025 0.000 1.349 315 G CA -1.358 43.739 45.100 -0.004 0.000 1.038 315 G HN 0.540 nan 8.290 nan 0.000 0.518 316 P HA 0.224 nan 4.420 nan 0.000 0.274 316 P C 0.033 177.366 177.300 0.054 0.000 1.246 316 P CA -0.352 62.814 63.100 0.110 0.000 0.795 316 P CB 1.097 32.905 31.700 0.180 0.000 1.006 317 L N 1.370 122.646 121.223 0.089 0.000 2.476 317 L HA 0.091 4.430 4.340 -0.002 0.000 0.255 317 L C 2.213 179.102 176.870 0.032 0.000 1.218 317 L CA -0.408 54.479 54.840 0.079 0.000 0.819 317 L CB -0.109 42.081 42.059 0.218 0.000 1.119 317 L HN 0.286 nan 8.230 nan 0.000 0.485 318 I N 0.026 120.556 120.570 -0.066 0.000 2.614 318 I HA -0.115 4.054 4.170 -0.002 0.000 0.258 318 I C 0.864 176.901 176.117 -0.133 0.000 1.189 318 I CA 0.826 61.995 61.300 -0.218 0.000 1.462 318 I CB 0.020 37.534 38.000 -0.811 0.000 1.092 318 I HN 0.678 nan 8.210 nan 0.000 0.442 319 S N -3.050 112.631 115.700 -0.031 0.000 2.570 319 S HA 0.359 4.828 4.470 -0.002 0.000 0.270 319 S C 0.568 175.221 174.600 0.087 0.000 1.149 319 S CA -0.401 57.808 58.200 0.015 0.000 0.837 319 S CB 1.185 64.379 63.200 -0.009 0.000 1.124 319 S HN -0.172 nan 8.310 nan 0.000 0.465 320 V N 1.578 121.535 119.914 0.071 0.000 2.295 320 V HA -0.142 3.976 4.120 -0.002 0.000 0.246 320 V C 2.532 178.695 176.094 0.114 0.000 1.049 320 V CA 2.505 64.857 62.300 0.087 0.000 1.024 320 V CB -1.270 30.587 31.823 0.056 0.000 0.648 320 V HN 0.934 nan 8.190 nan 0.000 0.447 321 E N -0.233 120.028 120.200 0.101 0.000 2.065 321 E HA -0.285 4.064 4.350 -0.002 0.000 0.201 321 E C 2.136 178.847 176.600 0.184 0.000 1.016 321 E CA 2.072 58.543 56.400 0.117 0.000 0.818 321 E CB -0.531 29.216 29.700 0.078 0.000 0.749 321 E HN 0.813 nan 8.360 nan 0.000 0.453 322 H N -0.244 118.883 119.070 0.095 0.000 2.353 322 H HA 0.050 4.605 4.556 -0.002 0.000 0.300 322 H C 1.834 177.322 175.328 0.267 0.000 1.090 322 H CA 1.858 58.001 56.048 0.158 0.000 1.327 322 H CB -0.339 29.469 29.762 0.077 0.000 1.383 322 H HN 0.165 nan 8.280 nan 0.000 0.508 323 A N 0.701 123.616 122.820 0.157 0.000 1.908 323 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 323 A C 2.248 179.966 177.584 0.223 0.000 1.181 323 A CA 1.871 54.028 52.037 0.200 0.000 0.627 323 A CB -0.514 18.659 19.000 0.289 0.000 0.818 323 A HN 0.685 nan 8.150 nan 0.000 0.445 324 E N -1.750 118.560 120.200 0.184 0.000 2.077 324 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 324 E C 1.758 178.455 176.600 0.163 0.000 0.989 324 E CA 1.391 57.888 56.400 0.161 0.000 0.800 324 E CB -0.258 29.524 29.700 0.137 0.000 0.746 324 E HN 0.883 nan 8.360 nan 0.000 0.452 325 W N 1.070 122.360 121.300 -0.016 0.000 2.381 325 W HA -0.197 4.462 4.660 -0.002 0.000 0.301 325 W C 1.971 178.446 176.519 -0.075 0.000 1.205 325 W CA 1.173 58.495 57.345 -0.038 0.000 1.285 325 W CB -0.293 29.144 29.460 -0.039 0.000 1.133 325 W HN -0.199 nan 8.180 nan 0.000 0.521 326 V N 0.993 120.804 119.914 -0.172 0.000 2.332 326 V HA -0.364 3.755 4.120 -0.002 0.000 0.248 326 V C 2.278 178.228 176.094 -0.239 0.000 1.055 326 V CA 2.457 64.499 62.300 -0.430 0.000 1.038 326 V CB -1.177 30.315 31.823 -0.551 0.000 0.651 326 V HN 0.344 nan 8.190 nan 0.000 0.450 327 E N 0.273 120.525 120.200 0.086 0.000 2.085 327 E HA -0.294 4.055 4.350 -0.002 0.000 0.194 327 E C 2.234 178.834 176.600 -0.001 0.000 0.994 327 E CA 1.680 58.194 56.400 0.191 0.000 0.801 327 E CB -0.059 29.763 29.700 0.203 0.000 0.743 327 E HN 0.605 nan 8.360 nan 0.000 0.453 328 K N -0.195 120.142 120.400 -0.104 0.000 2.097 328 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 328 K C 2.108 178.575 176.600 -0.222 0.000 1.050 328 K CA 1.197 57.399 56.287 -0.141 0.000 0.938 328 K CB 0.084 32.503 32.500 -0.136 0.000 0.718 328 K HN 0.031 nan 8.250 nan 0.000 0.442 329 V N 0.857 120.522 119.914 -0.414 0.000 2.343 329 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 329 V C 2.192 178.173 176.094 -0.189 0.000 1.051 329 V CA 1.443 63.506 62.300 -0.395 0.000 1.036 329 V CB -0.352 31.067 31.823 -0.673 0.000 0.654 329 V HN 0.080 nan 8.190 nan 0.000 0.451 330 V N -0.128 119.711 119.914 -0.125 0.000 2.295 330 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 330 V C 2.433 178.522 176.094 -0.007 0.000 1.049 330 V CA 2.073 64.364 62.300 -0.016 0.000 1.024 330 V CB -0.649 31.232 31.823 0.097 0.000 0.648 330 V HN 0.601 nan 8.190 nan 0.000 0.447 331 E N 0.032 120.221 120.200 -0.017 0.000 2.058 331 E HA -0.321 4.028 4.350 -0.002 0.000 0.194 331 E C 2.238 178.827 176.600 -0.020 0.000 0.997 331 E CA 1.731 58.123 56.400 -0.013 0.000 0.801 331 E CB -0.183 29.506 29.700 -0.018 0.000 0.746 331 E HN 0.422 nan 8.360 nan 0.000 0.450 332 K N 0.946 121.322 120.400 -0.041 0.000 2.057 332 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 332 K C 1.880 178.469 176.600 -0.018 0.000 1.049 332 K CA 1.395 57.662 56.287 -0.032 0.000 0.931 332 K CB -0.319 32.150 32.500 -0.051 0.000 0.714 332 K HN 0.118 nan 8.250 nan 0.000 0.440 333 A N 0.565 123.372 122.820 -0.021 0.000 1.940 333 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 333 A C 2.194 179.785 177.584 0.011 0.000 1.176 333 A CA 1.766 53.802 52.037 -0.001 0.000 0.631 333 A CB -0.655 18.347 19.000 0.003 0.000 0.814 333 A HN 0.363 nan 8.150 nan 0.000 0.446 334 I N -0.358 120.219 120.570 0.011 0.000 2.202 334 I HA -0.210 3.959 4.170 -0.002 0.000 0.242 334 I C 1.929 178.053 176.117 0.011 0.000 1.091 334 I CA 1.333 62.642 61.300 0.015 0.000 1.368 334 I CB -0.541 37.468 38.000 0.016 0.000 1.058 334 I HN 0.192 nan 8.210 nan 0.000 0.410 335 D N 1.156 121.559 120.400 0.006 0.000 2.133 335 D HA -0.229 4.410 4.640 -0.002 0.000 0.192 335 D C 1.962 178.267 176.300 0.008 0.000 1.001 335 D CA 1.422 55.425 54.000 0.005 0.000 0.844 335 D CB -0.284 40.517 40.800 0.002 0.000 0.944 335 D HN 0.419 nan 8.370 nan 0.000 0.447 336 E N -0.867 119.339 120.200 0.009 0.000 2.478 336 E HA 0.114 4.463 4.350 -0.002 0.000 0.198 336 E C 1.108 177.717 176.600 0.015 0.000 1.046 336 E CA 0.544 56.952 56.400 0.012 0.000 0.870 336 E CB 0.182 29.890 29.700 0.014 0.000 0.818 336 E HN 0.375 nan 8.360 nan 0.000 0.527 337 G N 0.706 109.515 108.800 0.016 0.000 2.154 337 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.186 337 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.186 337 G C 0.414 175.328 174.900 0.023 0.000 1.000 337 G CA -0.455 44.656 45.100 0.018 0.000 0.664 337 G HN 0.441 nan 8.290 nan 0.000 0.513 338 G N 0.001 108.816 108.800 0.025 0.000 2.441 338 G HA2 0.437 4.396 3.960 -0.002 0.000 0.243 338 G HA3 0.437 4.396 3.960 -0.002 0.000 0.243 338 G C 0.029 174.950 174.900 0.035 0.000 1.281 338 G CA 0.306 45.425 45.100 0.033 0.000 0.854 338 G HN 0.491 nan 8.290 nan 0.000 0.560 339 K N 2.302 122.727 120.400 0.042 0.000 2.316 339 K HA 0.303 4.622 4.320 -0.002 0.000 0.267 339 K C -0.475 176.157 176.600 0.053 0.000 1.025 339 K CA -0.884 55.428 56.287 0.042 0.000 0.896 339 K CB 0.829 33.354 32.500 0.042 0.000 1.124 339 K HN 0.297 nan 8.250 nan 0.000 0.451 340 L N 6.137 127.388 121.223 0.048 0.000 2.477 340 L HA 0.088 4.427 4.340 -0.002 0.000 0.272 340 L C 0.156 177.059 176.870 0.055 0.000 1.157 340 L CA 0.644 55.517 54.840 0.056 0.000 0.889 340 L CB 0.427 42.512 42.059 0.043 0.000 1.158 340 L HN 0.841 nan 8.230 nan 0.000 0.473 341 L N 5.135 126.402 121.223 0.073 0.000 2.500 341 L HA 0.329 4.668 4.340 -0.002 0.000 0.219 341 L C -0.314 176.591 176.870 0.058 0.000 1.057 341 L CA -0.017 54.865 54.840 0.070 0.000 0.854 341 L CB 0.277 42.395 42.059 0.098 0.000 1.078 341 L HN 0.527 nan 8.230 nan 0.000 0.480 342 L N -1.051 120.214 121.223 0.069 0.000 2.556 342 L HA 0.707 5.046 4.340 -0.002 0.000 0.257 342 L C 0.076 176.982 176.870 0.059 0.000 0.955 342 L CA 0.418 55.285 54.840 0.045 0.000 0.850 342 L CB 1.660 43.738 42.059 0.033 0.000 1.398 342 L HN 0.151 nan 8.230 nan 0.000 0.412 343 G N 2.640 111.453 108.800 0.021 0.000 2.523 343 G HA2 0.199 4.158 3.960 -0.002 0.000 0.271 343 G HA3 0.199 4.158 3.960 -0.002 0.000 0.271 343 G C 1.024 175.926 174.900 0.003 0.000 1.146 343 G CA 0.901 46.016 45.100 0.025 0.000 0.961 343 G HN 2.395 nan 8.290 nan 0.000 0.549 344 G N -0.644 108.193 108.800 0.061 0.000 2.205 344 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.261 344 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.261 344 G C 0.453 175.232 174.900 -0.202 0.000 0.980 344 G CA 1.852 46.965 45.100 0.021 0.000 0.632 344 G HN 1.615 nan 8.290 nan 0.000 0.533 345 K N 0.347 120.587 120.400 -0.266 0.000 2.144 345 K HA 0.635 4.954 4.320 -0.002 0.000 0.270 345 K C 0.244 176.554 176.600 -0.482 0.000 1.005 345 K CA -0.749 55.323 56.287 -0.358 0.000 0.932 345 K CB 0.545 32.781 32.500 -0.441 0.000 1.021 345 K HN 0.335 nan 8.250 nan 0.000 0.462 346 R N 2.436 122.708 120.500 -0.380 0.000 2.564 346 R HA 0.186 4.525 4.340 -0.002 0.000 0.284 346 R C -1.889 174.361 176.300 -0.083 0.000 1.031 346 R CA -0.668 55.250 56.100 -0.303 0.000 0.904 346 R CB 1.465 31.524 30.300 -0.401 0.000 1.199 346 R HN 0.712 nan 8.270 nan 0.000 0.443 347 D N 4.163 124.584 120.400 0.035 0.000 2.446 347 D HA 0.303 4.942 4.640 -0.002 0.000 0.251 347 D C -0.392 175.919 176.300 0.018 0.000 1.137 347 D CA -0.132 53.888 54.000 0.033 0.000 0.890 347 D CB 0.620 41.473 40.800 0.089 0.000 1.071 347 D HN 0.727 nan 8.370 nan 0.000 0.528 348 K N 1.295 121.698 120.400 0.005 0.000 1.795 348 K HA -0.307 4.012 4.320 -0.002 0.000 0.138 348 K C 1.050 177.684 176.600 0.056 0.000 1.027 348 K CA 1.688 57.983 56.287 0.012 0.000 0.303 348 K CB -1.489 30.995 32.500 -0.027 0.000 0.699 348 K HN 0.348 nan 8.250 nan 0.000 0.789 349 A N 0.563 123.417 122.820 0.055 0.000 2.218 349 A HA 0.190 4.509 4.320 -0.002 0.000 0.209 349 A C 0.535 178.205 177.584 0.143 0.000 1.168 349 A CA 0.192 52.295 52.037 0.109 0.000 0.804 349 A CB 0.082 19.133 19.000 0.086 0.000 0.834 349 A HN 0.255 nan 8.150 nan 0.000 0.482 350 L N 0.542 121.826 121.223 0.102 0.000 2.407 350 L HA 0.419 4.758 4.340 -0.002 0.000 0.282 350 L C -0.925 176.012 176.870 0.113 0.000 1.110 350 L CA 0.021 54.913 54.840 0.087 0.000 0.863 350 L CB -0.424 41.666 42.059 0.051 0.000 1.207 350 L HN 0.235 nan 8.230 nan 0.000 0.454 351 F N 4.874 124.833 119.950 0.015 0.000 2.411 351 F HA 0.407 4.933 4.527 -0.002 0.000 0.352 351 F C -0.438 175.371 175.800 0.015 0.000 1.123 351 F CA -0.405 57.643 58.000 0.081 0.000 1.044 351 F CB 0.613 39.663 39.000 0.084 0.000 1.135 351 F HN 0.334 nan 8.300 nan 0.000 0.461 352 Y N 5.701 126.021 120.300 0.034 0.000 2.336 352 Y HA 0.276 4.825 4.550 -0.002 0.000 0.331 352 Y C -1.878 174.099 175.900 0.130 0.000 1.211 352 Y CA -2.331 55.787 58.100 0.030 0.000 1.346 352 Y CB -0.045 38.365 38.460 -0.083 0.000 1.271 352 Y HN 0.470 nan 8.280 nan 0.000 0.538 353 P HA -0.027 nan 4.420 nan 0.000 0.260 353 P C -0.872 176.502 177.300 0.123 0.000 1.172 353 P CA 0.703 63.740 63.100 -0.105 0.000 0.760 353 P CB 0.314 31.592 31.700 -0.704 0.000 0.773 354 T N 4.878 119.621 114.554 0.314 0.000 2.848 354 T HA 0.640 4.989 4.350 -0.002 0.000 0.285 354 T C -0.112 174.777 174.700 0.314 0.000 0.995 354 T CA -0.300 61.979 62.100 0.298 0.000 0.970 354 T CB 0.635 69.734 68.868 0.385 0.000 0.976 354 T HN 0.134 nan 8.240 nan 0.000 0.441 355 I N 3.636 124.355 120.570 0.247 0.000 2.533 355 I HA 0.521 4.690 4.170 -0.002 0.000 0.290 355 I C -1.365 174.862 176.117 0.184 0.000 1.056 355 I CA -0.915 60.544 61.300 0.265 0.000 1.057 355 I CB 1.876 40.069 38.000 0.321 0.000 1.240 355 I HN 0.323 nan 8.210 nan 0.000 0.423 356 L N 5.169 126.490 121.223 0.164 0.000 2.381 356 L HA 0.472 4.811 4.340 -0.002 0.000 0.268 356 L C -0.198 176.737 176.870 0.107 0.000 0.997 356 L CA -0.439 54.471 54.840 0.117 0.000 0.818 356 L CB 1.907 44.022 42.059 0.094 0.000 1.310 356 L HN 0.515 nan 8.230 nan 0.000 0.416 357 E N 2.129 122.382 120.200 0.089 0.000 2.200 357 E HA 0.573 4.922 4.350 -0.002 0.000 0.283 357 E C -0.993 175.641 176.600 0.056 0.000 1.015 357 E CA -0.549 55.895 56.400 0.073 0.000 0.819 357 E CB 1.209 30.950 29.700 0.068 0.000 1.081 357 E HN 0.491 nan 8.360 nan 0.000 0.397 358 V N 1.267 121.210 119.914 0.049 0.000 3.158 358 V HA 0.563 4.682 4.120 -0.002 0.000 0.311 358 V C -0.623 175.491 176.094 0.034 0.000 1.181 358 V CA -0.958 61.367 62.300 0.041 0.000 1.054 358 V CB 1.782 33.631 31.823 0.043 0.000 1.085 358 V HN 0.782 nan 8.190 nan 0.000 0.446 359 D N 0.412 120.831 120.400 0.031 0.000 2.385 359 D HA 0.288 4.927 4.640 -0.002 0.000 0.254 359 D C 1.064 177.383 176.300 0.031 0.000 1.053 359 D CA -0.438 53.579 54.000 0.028 0.000 0.992 359 D CB 1.617 42.432 40.800 0.024 0.000 1.145 359 D HN 0.785 nan 8.370 nan 0.000 0.523 360 R N -0.071 120.447 120.500 0.030 0.000 2.249 360 R HA -0.126 4.213 4.340 -0.002 0.000 0.230 360 R C 0.237 176.560 176.300 0.037 0.000 1.121 360 R CA 1.268 57.389 56.100 0.036 0.000 0.997 360 R CB -0.365 29.956 30.300 0.034 0.000 0.867 360 R HN 0.322 nan 8.270 nan 0.000 0.465 361 D N 0.548 120.967 120.400 0.032 0.000 2.349 361 D HA -0.016 4.623 4.640 -0.002 0.000 0.215 361 D C -0.084 176.235 176.300 0.033 0.000 1.016 361 D CA 0.097 54.115 54.000 0.031 0.000 0.870 361 D CB -0.132 40.683 40.800 0.024 0.000 0.917 361 D HN 0.256 nan 8.370 nan 0.000 0.524 362 N N 1.533 120.254 118.700 0.035 0.000 2.454 362 N HA -0.080 4.659 4.740 -0.002 0.000 0.254 362 N C 1.329 176.863 175.510 0.041 0.000 1.228 362 N CA -0.189 52.882 53.050 0.034 0.000 0.900 362 N CB 1.233 39.741 38.487 0.036 0.000 1.089 362 N HN -0.075 nan 8.380 nan 0.000 0.449 363 I N 4.472 125.062 120.570 0.034 0.000 2.300 363 I HA -0.285 3.884 4.170 -0.002 0.000 0.252 363 I C 1.963 178.111 176.117 0.053 0.000 1.119 363 I CA 1.464 62.788 61.300 0.039 0.000 1.384 363 I CB 0.037 38.047 38.000 0.016 0.000 1.062 363 I HN 0.642 nan 8.210 nan 0.000 0.426 364 L N -0.812 120.438 121.223 0.044 0.000 2.201 364 L HA -0.231 4.107 4.340 -0.002 0.000 0.212 364 L C 2.296 179.217 176.870 0.086 0.000 1.105 364 L CA 0.835 55.710 54.840 0.058 0.000 0.775 364 L CB -0.687 41.401 42.059 0.047 0.000 0.913 364 L HN 0.343 nan 8.230 nan 0.000 0.440 365 C N -0.484 118.865 119.300 0.082 0.000 2.522 365 C HA -0.002 4.457 4.460 -0.002 0.000 0.271 365 C C 2.181 177.247 174.990 0.126 0.000 1.425 365 C CA 0.234 59.309 59.018 0.096 0.000 1.751 365 C CB -0.712 27.073 27.740 0.077 0.000 1.775 365 C HN 0.353 nan 8.230 nan 0.000 0.557 366 K N -0.067 120.412 120.400 0.131 0.000 2.438 366 K HA 0.128 4.447 4.320 -0.002 0.000 0.206 366 K C -0.145 176.589 176.600 0.222 0.000 1.081 366 K CA 0.370 56.750 56.287 0.155 0.000 1.053 366 K CB 0.881 33.443 32.500 0.103 0.000 0.908 366 K HN 0.315 nan 8.250 nan 0.000 0.556 367 T N 1.427 116.111 114.554 0.217 0.000 2.809 367 T HA 0.175 4.524 4.350 -0.002 0.000 0.284 367 T C -0.606 174.257 174.700 0.272 0.000 0.992 367 T CA -0.524 61.735 62.100 0.266 0.000 0.957 367 T CB 2.321 71.319 68.868 0.217 0.000 0.942 367 T HN 0.013 nan 8.240 nan 0.000 0.439 368 E N 2.517 122.896 120.200 0.298 0.000 2.104 368 E HA 0.122 4.471 4.350 -0.002 0.000 0.278 368 E C 1.026 177.862 176.600 0.393 0.000 1.127 368 E CA -0.239 56.309 56.400 0.246 0.000 0.897 368 E CB 0.438 30.184 29.700 0.077 0.000 1.043 368 E HN 0.785 nan 8.360 nan 0.000 0.410 369 T N 2.180 116.967 114.554 0.387 0.000 3.054 369 T HA -0.012 4.337 4.350 -0.002 0.000 0.259 369 T C 0.666 175.754 174.700 0.646 0.000 1.092 369 T CA -0.358 62.042 62.100 0.500 0.000 1.121 369 T CB -0.177 68.812 68.868 0.202 0.000 0.912 369 T HN 0.524 nan 8.240 nan 0.000 0.489 370 F N 1.919 122.023 119.950 0.257 0.000 2.866 370 F HA 0.003 4.529 4.527 -0.002 0.000 0.254 370 F C 0.490 176.454 175.800 0.273 0.000 1.009 370 F CA 0.139 58.273 58.000 0.223 0.000 0.907 370 F CB -1.533 37.562 39.000 0.157 0.000 0.859 370 F HN 0.705 nan 8.300 nan 0.000 0.842 371 A N 1.054 123.983 122.820 0.180 0.000 2.612 371 A HA 0.781 5.100 4.320 -0.002 0.000 0.293 371 A C -2.704 174.902 177.584 0.038 0.000 1.075 371 A CA -0.975 51.096 52.037 0.056 0.000 0.680 371 A CB 1.733 20.672 19.000 -0.103 0.000 1.279 371 A HN -0.072 nan 8.150 nan 0.000 0.411 372 P HA 0.304 nan 4.420 nan 0.000 0.218 372 P C -0.847 176.663 177.300 0.349 0.000 1.793 372 P CA 0.201 63.493 63.100 0.320 0.000 0.941 372 P CB -0.166 31.786 31.700 0.421 0.000 1.919 373 V N 3.354 123.367 119.914 0.166 0.000 2.376 373 V HA 0.324 4.442 4.120 -0.002 0.000 0.287 373 V C 0.086 176.264 176.094 0.139 0.000 1.015 373 V CA -0.518 61.875 62.300 0.156 0.000 0.834 373 V CB 2.134 33.968 31.823 0.019 0.000 1.001 373 V HN 0.129 nan 8.190 nan 0.000 0.428 374 I N 7.493 128.183 120.570 0.199 0.000 2.390 374 I HA 0.419 4.588 4.170 -0.002 0.000 0.283 374 I C -2.502 173.705 176.117 0.150 0.000 1.016 374 I CA -2.645 58.751 61.300 0.161 0.000 1.151 374 I CB 1.867 40.008 38.000 0.235 0.000 1.293 374 I HN 0.368 nan 8.210 nan 0.000 0.458 375 P HA 0.445 nan 4.420 nan 0.000 0.286 375 P C -0.582 176.750 177.300 0.054 0.000 1.269 375 P CA -0.262 62.886 63.100 0.079 0.000 0.787 375 P CB 1.522 33.260 31.700 0.064 0.000 0.920 376 I N 4.187 124.792 120.570 0.059 0.000 2.406 376 I HA 0.397 4.566 4.170 -0.002 0.000 0.290 376 I C 0.169 176.299 176.117 0.021 0.000 0.999 376 I CA -0.869 60.447 61.300 0.027 0.000 1.124 376 I CB 1.667 39.709 38.000 0.069 0.000 1.289 376 I HN 0.079 nan 8.210 nan 0.000 0.441 377 I N 6.370 126.936 120.570 -0.008 0.000 2.355 377 I HA 0.341 4.510 4.170 -0.002 0.000 0.288 377 I C 0.190 176.295 176.117 -0.021 0.000 0.999 377 I CA -0.617 60.682 61.300 -0.002 0.000 1.163 377 I CB 1.494 39.497 38.000 0.004 0.000 1.316 377 I HN 0.687 nan 8.210 nan 0.000 0.454 378 R N 3.995 124.492 120.500 -0.005 0.000 2.340 378 R HA 0.661 5.000 4.340 -0.002 0.000 0.300 378 R C -0.392 175.904 176.300 -0.007 0.000 1.069 378 R CA -0.198 55.894 56.100 -0.013 0.000 0.984 378 R CB 1.575 31.876 30.300 0.003 0.000 1.003 378 R HN 0.663 nan 8.270 nan 0.000 0.459 379 T N 1.053 115.599 114.554 -0.013 0.000 2.731 379 T HA 0.333 4.681 4.350 -0.002 0.000 0.300 379 T C -1.306 173.396 174.700 0.003 0.000 1.283 379 T CA -0.912 61.189 62.100 0.001 0.000 1.005 379 T CB 1.438 70.312 68.868 0.009 0.000 1.420 379 T HN 0.710 nan 8.240 nan 0.000 0.503 380 N N 1.353 120.063 118.700 0.017 0.000 2.477 380 N HA 0.293 5.032 4.740 -0.002 0.000 0.284 380 N C 0.886 176.425 175.510 0.048 0.000 1.182 380 N CA -0.460 52.604 53.050 0.024 0.000 0.949 380 N CB 1.591 40.091 38.487 0.023 0.000 1.204 380 N HN 0.858 nan 8.380 nan 0.000 0.526 381 E N 0.650 120.888 120.200 0.063 0.000 2.085 381 E HA -0.209 4.139 4.350 -0.002 0.000 0.194 381 E C 0.333 177.016 176.600 0.138 0.000 0.994 381 E CA 1.303 57.781 56.400 0.130 0.000 0.801 381 E CB 0.239 30.021 29.700 0.135 0.000 0.743 381 E HN 0.386 nan 8.360 nan 0.000 0.453 382 E N 0.214 120.456 120.200 0.070 0.000 2.409 382 E HA -0.142 4.207 4.350 -0.002 0.000 0.198 382 E C 1.371 177.984 176.600 0.020 0.000 1.024 382 E CA 0.758 57.176 56.400 0.030 0.000 0.861 382 E CB 0.097 29.805 29.700 0.013 0.000 0.788 382 E HN 0.374 nan 8.360 nan 0.000 0.521 383 E N -0.655 119.570 120.200 0.042 0.000 2.452 383 E HA 0.129 4.478 4.350 -0.002 0.000 0.197 383 E C 1.774 178.410 176.600 0.060 0.000 1.022 383 E CA 0.032 56.454 56.400 0.037 0.000 0.890 383 E CB 0.081 29.801 29.700 0.033 0.000 0.918 383 E HN 0.167 nan 8.360 nan 0.000 0.496 384 M N -0.026 119.640 119.600 0.109 0.000 2.086 384 M HA -0.131 4.348 4.480 -0.002 0.000 0.261 384 M C 1.912 178.318 176.300 0.177 0.000 1.067 384 M CA 1.498 56.904 55.300 0.177 0.000 1.116 384 M CB -0.226 32.562 32.600 0.314 0.000 1.348 384 M HN 0.144 nan 8.290 nan 0.000 0.407 385 I N 0.041 120.662 120.570 0.085 0.000 2.226 385 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 385 I C 2.026 178.170 176.117 0.044 0.000 1.100 385 I CA 1.408 62.710 61.300 0.004 0.000 1.374 385 I CB -0.449 37.413 38.000 -0.229 0.000 1.057 385 I HN 0.301 nan 8.210 nan 0.000 0.413 386 D N 1.185 121.598 120.400 0.023 0.000 2.097 386 D HA -0.176 4.463 4.640 -0.002 0.000 0.195 386 D C 2.158 178.492 176.300 0.056 0.000 0.989 386 D CA 1.460 55.477 54.000 0.028 0.000 0.827 386 D CB 0.007 40.815 40.800 0.013 0.000 0.966 386 D HN 0.267 nan 8.370 nan 0.000 0.456 387 I N 0.361 120.972 120.570 0.069 0.000 2.179 387 I HA -0.231 3.938 4.170 -0.002 0.000 0.242 387 I C 2.490 178.678 176.117 0.119 0.000 1.088 387 I CA 1.036 62.384 61.300 0.079 0.000 1.357 387 I CB -0.389 37.652 38.000 0.069 0.000 1.051 387 I HN 0.045 nan 8.210 nan 0.000 0.409 388 A N 0.814 123.724 122.820 0.150 0.000 1.940 388 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 388 A C 1.851 179.644 177.584 0.348 0.000 1.176 388 A CA 1.930 54.106 52.037 0.232 0.000 0.631 388 A CB -0.555 18.575 19.000 0.216 0.000 0.814 388 A HN 0.435 nan 8.150 nan 0.000 0.446 389 N N -0.191 118.643 118.700 0.224 0.000 2.336 389 N HA -0.015 4.724 4.740 -0.002 0.000 0.189 389 N C 1.358 176.896 175.510 0.047 0.000 1.113 389 N CA 0.937 54.062 53.050 0.125 0.000 0.858 389 N CB 0.070 38.595 38.487 0.063 0.000 0.970 389 N HN 0.606 nan 8.380 nan 0.000 0.471 390 S N -0.972 114.773 115.700 0.075 0.000 2.603 390 S HA -0.016 4.453 4.470 -0.002 0.000 0.220 390 S C 1.036 175.651 174.600 0.025 0.000 0.967 390 S CA -0.178 58.045 58.200 0.039 0.000 0.920 390 S CB -0.452 62.777 63.200 0.049 0.000 0.773 390 S HN 0.299 nan 8.310 nan 0.000 0.529 391 T N -0.915 113.663 114.554 0.039 0.000 2.912 391 T HA 0.410 4.759 4.350 -0.002 0.000 0.280 391 T C 0.533 175.167 174.700 -0.110 0.000 0.989 391 T CA -0.775 61.330 62.100 0.008 0.000 0.995 391 T CB 1.078 70.035 68.868 0.148 0.000 1.077 391 T HN 0.179 nan 8.240 nan 0.000 0.531 392 E N -0.212 119.825 120.200 -0.272 0.000 2.511 392 E HA 0.055 4.404 4.350 -0.002 0.000 0.196 392 E C -0.451 175.933 176.600 -0.361 0.000 1.066 392 E CA 0.314 56.501 56.400 -0.355 0.000 0.871 392 E CB 0.011 29.442 29.700 -0.449 0.000 0.863 392 E HN 0.559 nan 8.360 nan 0.000 0.520 393 Y N -0.327 119.946 120.300 -0.044 0.000 2.519 393 Y HA 0.532 5.082 4.550 -0.001 0.000 0.324 393 Y C 1.195 176.973 175.900 -0.203 0.000 1.214 393 Y CA -0.960 57.108 58.100 -0.053 0.000 1.260 393 Y CB 1.567 40.054 38.460 0.045 0.000 1.311 393 Y HN -0.167 nan 8.280 nan 0.000 0.505 394 G N 0.557 109.358 108.800 0.001 0.000 5.374 394 G HA2 0.231 4.190 3.960 -0.002 0.000 0.198 394 G HA3 0.231 4.190 3.960 -0.002 0.000 0.198 394 G C -0.382 174.532 174.900 0.022 0.000 0.812 394 G CA -0.164 44.719 45.100 -0.361 0.000 0.614 394 G HN 0.486 nan 8.290 nan 0.000 0.357 395 L N 0.128 121.517 121.223 0.277 0.000 2.038 395 L HA 0.539 4.878 4.340 -0.002 0.000 0.205 395 L C 0.752 177.939 176.870 0.527 0.000 1.151 395 L CA 1.155 56.140 54.840 0.242 0.000 0.799 395 L CB -0.496 41.607 42.059 0.075 0.000 0.926 395 L HN 0.350 nan 8.230 nan 0.000 0.457 396 H N -1.542 117.696 119.070 0.279 0.000 2.679 396 H HA 0.563 5.118 4.556 -0.002 0.000 0.367 396 H C -0.771 174.396 175.328 -0.267 0.000 1.162 396 H CA -0.484 55.623 56.048 0.097 0.000 1.181 396 H CB 1.646 31.456 29.762 0.080 0.000 1.693 396 H HN 0.388 nan 8.280 nan 0.000 0.538 397 S N 1.284 116.736 115.700 -0.413 0.000 2.599 397 S HA 0.870 5.339 4.470 -0.002 0.000 0.287 397 S C -0.978 173.426 174.600 -0.327 0.000 1.105 397 S CA -0.884 56.927 58.200 -0.650 0.000 0.899 397 S CB 2.523 65.057 63.200 -1.110 0.000 1.100 397 S HN 0.775 nan 8.310 nan 0.000 0.482 398 A N 0.873 123.533 122.820 -0.268 0.000 2.539 398 A HA 0.859 5.178 4.320 -0.002 0.000 0.296 398 A C -1.302 176.111 177.584 -0.285 0.000 1.073 398 A CA -0.786 51.087 52.037 -0.273 0.000 0.700 398 A CB 1.289 20.150 19.000 -0.231 0.000 1.296 398 A HN 1.221 nan 8.150 nan 0.000 0.405 399 I N 0.618 120.940 120.570 -0.413 0.000 2.619 399 I HA 0.704 4.873 4.170 -0.002 0.000 0.292 399 I C -1.978 173.824 176.117 -0.525 0.000 1.100 399 I CA -0.870 60.198 61.300 -0.387 0.000 1.043 399 I CB 1.458 39.215 38.000 -0.405 0.000 1.239 399 I HN 0.549 nan 8.210 nan 0.000 0.420 400 F N 5.667 125.482 119.950 -0.225 0.000 2.402 400 F HA 0.674 5.200 4.527 -0.002 0.000 0.355 400 F C 0.281 175.973 175.800 -0.179 0.000 1.123 400 F CA -0.372 57.527 58.000 -0.167 0.000 1.021 400 F CB 1.909 40.829 39.000 -0.134 0.000 1.160 400 F HN 0.358 nan 8.300 nan 0.000 0.451 401 T N 1.696 116.237 114.554 -0.021 0.000 2.827 401 T HA 0.204 4.553 4.350 -0.002 0.000 0.328 401 T C -0.640 174.038 174.700 -0.036 0.000 1.598 401 T CA -0.603 61.467 62.100 -0.051 0.000 1.043 401 T CB 1.382 70.177 68.868 -0.122 0.000 1.447 401 T HN 0.490 nan 8.240 nan 0.000 0.491 402 N N 1.485 120.172 118.700 -0.023 0.000 2.204 402 N HA 0.200 4.939 4.740 -0.002 0.000 0.219 402 N C -0.715 174.785 175.510 -0.017 0.000 1.151 402 N CA -0.216 52.823 53.050 -0.017 0.000 0.867 402 N CB 0.510 38.994 38.487 -0.004 0.000 1.043 402 N HN 0.559 nan 8.380 nan 0.000 0.516 403 D N 0.875 121.263 120.400 -0.020 0.000 2.359 403 D HA 0.132 4.771 4.640 -0.002 0.000 0.230 403 D C 1.506 177.803 176.300 -0.005 0.000 1.118 403 D CA -0.266 53.730 54.000 -0.008 0.000 0.844 403 D CB 0.829 41.629 40.800 -0.001 0.000 1.059 403 D HN 0.120 nan 8.370 nan 0.000 0.493 404 I N 3.325 123.894 120.570 -0.002 0.000 2.118 404 I HA -0.356 3.813 4.170 -0.002 0.000 0.241 404 I C 1.976 178.102 176.117 0.015 0.000 1.070 404 I CA 0.864 62.165 61.300 0.001 0.000 1.327 404 I CB -0.195 37.805 38.000 0.000 0.000 1.034 404 I HN 0.423 nan 8.210 nan 0.000 0.405 405 N N 1.125 119.839 118.700 0.022 0.000 2.084 405 N HA -0.163 4.576 4.740 -0.002 0.000 0.190 405 N C 1.761 177.311 175.510 0.066 0.000 1.030 405 N CA 1.344 54.414 53.050 0.034 0.000 0.849 405 N CB -0.290 38.214 38.487 0.028 0.000 1.012 405 N HN 0.422 nan 8.380 nan 0.000 0.423 406 K N 0.825 121.277 120.400 0.086 0.000 2.057 406 K HA -0.062 4.257 4.320 -0.002 0.000 0.207 406 K C 2.337 179.069 176.600 0.220 0.000 1.049 406 K CA 1.505 57.901 56.287 0.181 0.000 0.931 406 K CB -0.206 32.374 32.500 0.134 0.000 0.714 406 K HN 0.250 nan 8.250 nan 0.000 0.440 407 S N 1.657 117.402 115.700 0.075 0.000 2.368 407 S HA -0.137 4.332 4.470 -0.002 0.000 0.225 407 S C 2.094 176.740 174.600 0.078 0.000 1.030 407 S CA 1.010 59.231 58.200 0.036 0.000 0.999 407 S CB -0.663 62.519 63.200 -0.031 0.000 0.844 407 S HN 0.190 nan 8.310 nan 0.000 0.459 408 L N 1.394 122.653 121.223 0.060 0.000 2.093 408 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 408 L C 2.942 179.846 176.870 0.055 0.000 1.085 408 L CA 1.635 56.502 54.840 0.043 0.000 0.755 408 L CB -0.516 41.557 42.059 0.023 0.000 0.904 408 L HN 0.399 nan 8.230 nan 0.000 0.435 409 K N 0.361 120.806 120.400 0.075 0.000 2.026 409 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 409 K C 2.182 178.776 176.600 -0.011 0.000 1.048 409 K CA 1.645 57.942 56.287 0.016 0.000 0.929 409 K CB -0.166 32.331 32.500 -0.004 0.000 0.713 409 K HN 0.047 nan 8.250 nan 0.000 0.439 410 F N 1.085 121.022 119.950 -0.021 0.000 2.146 410 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 410 F C 2.537 178.325 175.800 -0.019 0.000 1.096 410 F CA 1.317 59.304 58.000 -0.021 0.000 1.275 410 F CB -0.605 38.371 39.000 -0.040 0.000 1.008 410 F HN 0.152 nan 8.300 nan 0.000 0.480 411 A N -0.269 122.640 122.820 0.148 0.000 1.908 411 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 411 A C 2.126 179.739 177.584 0.048 0.000 1.181 411 A CA 2.032 54.108 52.037 0.066 0.000 0.627 411 A CB -0.746 18.269 19.000 0.025 0.000 0.818 411 A HN 0.452 nan 8.150 nan 0.000 0.445 412 E N -0.654 119.565 120.200 0.031 0.000 2.107 412 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 412 E C 1.251 177.855 176.600 0.007 0.000 0.982 412 E CA 0.935 57.342 56.400 0.011 0.000 0.809 412 E CB -0.057 29.640 29.700 -0.004 0.000 0.756 412 E HN 0.544 nan 8.360 nan 0.000 0.459 413 N N 0.117 118.812 118.700 -0.010 0.000 2.356 413 N HA 0.054 4.793 4.740 -0.002 0.000 0.178 413 N C 0.097 175.623 175.510 0.026 0.000 1.075 413 N CA 0.168 53.199 53.050 -0.031 0.000 0.889 413 N CB 0.428 38.845 38.487 -0.117 0.000 0.999 413 N HN 0.074 nan 8.380 nan 0.000 0.464 414 L N 1.952 123.236 121.223 0.102 0.000 2.418 414 L HA 0.067 4.406 4.340 -0.002 0.000 0.274 414 L C 0.383 177.430 176.870 0.296 0.000 1.135 414 L CA 0.150 55.150 54.840 0.266 0.000 0.870 414 L CB 0.406 42.635 42.059 0.283 0.000 1.154 414 L HN -0.102 nan 8.230 nan 0.000 0.462 415 E N 4.734 125.055 120.200 0.203 0.000 1.979 415 E HA 0.273 4.622 4.350 -0.002 0.000 0.285 415 E C -1.172 175.181 176.600 -0.410 0.000 1.188 415 E CA -0.009 56.337 56.400 -0.090 0.000 1.214 415 E CB 0.125 29.720 29.700 -0.175 0.000 1.210 415 E HN 0.273 nan 8.360 nan 0.000 0.477 416 F N -1.330 118.628 119.950 0.013 0.000 2.613 416 F HA 0.341 4.867 4.527 -0.001 0.000 0.310 416 F C 1.383 177.185 175.800 0.002 0.000 1.085 416 F CA -1.023 56.991 58.000 0.023 0.000 0.945 416 F CB 1.570 40.592 39.000 0.037 0.000 1.298 416 F HN 0.189 nan 8.300 nan 0.000 0.455 417 G N 0.579 109.488 108.800 0.181 0.000 2.448 417 G HA2 0.339 4.298 3.960 -0.002 0.000 0.218 417 G HA3 0.339 4.298 3.960 -0.002 0.000 0.218 417 G C 0.402 175.355 174.900 0.089 0.000 1.135 417 G CA 0.650 45.797 45.100 0.078 0.000 0.784 417 G HN 0.887 nan 8.290 nan 0.000 0.543 418 G N -1.100 107.775 108.800 0.125 0.000 2.662 418 G HA2 0.497 4.456 3.960 -0.002 0.000 0.302 418 G HA3 0.497 4.456 3.960 -0.002 0.000 0.302 418 G C -1.821 172.945 174.900 -0.224 0.000 1.389 418 G CA -0.354 44.621 45.100 -0.208 0.000 0.998 418 G HN 0.203 nan 8.290 nan 0.000 0.502 419 V N 1.948 121.744 119.914 -0.197 0.000 2.483 419 V HA 0.467 4.586 4.120 -0.002 0.000 0.297 419 V C -0.276 175.695 176.094 -0.204 0.000 1.027 419 V CA -0.712 61.484 62.300 -0.174 0.000 0.855 419 V CB 1.599 33.377 31.823 -0.074 0.000 0.995 419 V HN 0.609 nan 8.190 nan 0.000 0.424 420 V N 6.325 126.094 119.914 -0.243 0.000 2.398 420 V HA 0.526 4.645 4.120 -0.002 0.000 0.286 420 V C -0.144 175.747 176.094 -0.337 0.000 1.026 420 V CA -0.453 61.694 62.300 -0.254 0.000 0.868 420 V CB 1.722 33.425 31.823 -0.200 0.000 0.982 420 V HN 0.688 nan 8.190 nan 0.000 0.443 421 I N 4.996 125.368 120.570 -0.329 0.000 2.339 421 I HA 0.451 4.620 4.170 -0.002 0.000 0.290 421 I C 0.473 176.335 176.117 -0.426 0.000 0.994 421 I CA -0.329 60.752 61.300 -0.365 0.000 1.191 421 I CB 1.094 38.955 38.000 -0.233 0.000 1.343 421 I HN 0.683 nan 8.210 nan 0.000 0.458 422 N N 2.965 121.281 118.700 -0.639 0.000 2.782 422 N HA -0.202 4.537 4.740 -0.002 0.000 0.251 422 N C -0.673 174.624 175.510 -0.353 0.000 1.101 422 N CA 1.034 53.784 53.050 -0.500 0.000 0.764 422 N CB -0.926 37.465 38.487 -0.160 0.000 1.122 422 N HN 0.728 nan 8.380 nan 0.000 0.561 423 D N -1.383 118.685 120.400 -0.555 0.000 2.596 423 D HA 0.440 5.079 4.640 -0.002 0.000 0.262 423 D C -0.222 175.976 176.300 -0.171 0.000 1.210 423 D CA 0.001 53.911 54.000 -0.150 0.000 0.873 423 D CB 1.156 41.865 40.800 -0.151 0.000 1.408 423 D HN 0.015 nan 8.370 nan 0.000 0.441 424 S N -0.452 115.370 115.700 0.203 0.000 2.634 424 S HA 0.221 4.690 4.470 -0.002 0.000 0.261 424 S C 1.463 176.131 174.600 0.113 0.000 1.271 424 S CA 0.516 58.850 58.200 0.224 0.000 0.985 424 S CB 0.798 64.153 63.200 0.258 0.000 0.968 424 S HN 0.506 nan 8.310 nan 0.000 0.568 425 S N 0.280 116.043 115.700 0.105 0.000 2.440 425 S HA -0.139 4.330 4.470 -0.002 0.000 0.238 425 S C 1.587 176.337 174.600 0.251 0.000 1.010 425 S CA 1.021 59.309 58.200 0.147 0.000 0.972 425 S CB -0.856 62.406 63.200 0.102 0.000 0.774 425 S HN 0.694 nan 8.310 nan 0.000 0.501 426 L N 0.556 121.882 121.223 0.171 0.000 2.456 426 L HA 0.343 4.682 4.340 -0.002 0.000 0.224 426 L C 0.540 177.476 176.870 0.110 0.000 1.148 426 L CA 0.383 55.288 54.840 0.109 0.000 0.825 426 L CB -0.721 41.386 42.059 0.081 0.000 0.937 426 L HN 0.393 nan 8.230 nan 0.000 0.450 427 F N 1.694 121.685 119.950 0.069 0.000 2.578 427 F HA 0.211 4.737 4.527 -0.002 0.000 0.381 427 F C 0.656 176.487 175.800 0.052 0.000 1.069 427 F CA 0.114 58.133 58.000 0.033 0.000 1.231 427 F CB 0.062 39.067 39.000 0.009 0.000 1.086 427 F HN -0.025 nan 8.300 nan 0.000 0.564 428 R N 6.472 126.385 120.500 -0.979 0.000 2.531 428 R HA 0.172 4.511 4.340 -0.002 0.000 0.293 428 R C -1.429 174.272 176.300 -0.999 0.000 1.124 428 R CA -0.707 54.885 56.100 -0.847 0.000 0.945 428 R CB 1.181 31.009 30.300 -0.787 0.000 1.195 428 R HN 0.828 nan 8.270 nan 0.000 0.433 429 Q N 2.923 122.217 119.800 -0.844 0.000 2.288 429 Q HA 0.055 4.394 4.340 -0.002 0.000 0.258 429 Q C -0.032 175.839 176.000 -0.215 0.000 0.957 429 Q CA -0.249 55.321 55.803 -0.389 0.000 0.919 429 Q CB 1.322 30.029 28.738 -0.052 0.000 1.185 429 Q HN 0.542 nan 8.270 nan 0.000 0.408 430 D N 2.103 122.416 120.400 -0.146 0.000 2.218 430 D HA -0.165 4.474 4.640 -0.002 0.000 0.204 430 D C 1.066 177.410 176.300 0.073 0.000 0.976 430 D CA 1.047 55.025 54.000 -0.037 0.000 0.853 430 D CB 0.160 40.988 40.800 0.046 0.000 0.939 430 D HN 0.661 nan 8.370 nan 0.000 0.481 431 N N 0.586 119.331 118.700 0.076 0.000 2.398 431 N HA -0.078 4.661 4.740 -0.002 0.000 0.188 431 N C 0.634 176.277 175.510 0.221 0.000 1.122 431 N CA -0.064 53.081 53.050 0.159 0.000 0.866 431 N CB -0.548 38.022 38.487 0.139 0.000 0.970 431 N HN 0.293 nan 8.380 nan 0.000 0.462 432 M N -0.221 119.458 119.600 0.131 0.000 2.288 432 M HA 0.547 5.026 4.480 -0.002 0.000 0.334 432 M C -2.569 173.715 176.300 -0.027 0.000 1.150 432 M CA -1.810 53.549 55.300 0.099 0.000 1.118 432 M CB 1.131 33.774 32.600 0.072 0.000 1.501 432 M HN -0.269 nan 8.290 nan 0.000 0.462 433 P HA 0.162 nan 4.420 nan 0.000 0.271 433 P C -1.661 175.537 177.300 -0.171 0.000 1.220 433 P CA 0.311 62.966 63.100 -0.743 0.000 0.768 433 P CB 0.175 31.149 31.700 -1.210 0.000 0.848 434 F N 3.140 122.943 119.950 -0.245 0.000 2.539 434 F HA 0.709 5.235 4.527 -0.001 0.000 0.318 434 F C -0.237 175.495 175.800 -0.114 0.000 1.135 434 F CA 0.154 58.073 58.000 -0.134 0.000 0.915 434 F CB 1.999 40.894 39.000 -0.175 0.000 1.176 434 F HN 0.661 nan 8.300 nan 0.000 0.440 435 G N 2.409 110.709 108.800 -0.833 0.000 2.317 435 G HA2 0.483 4.442 3.960 -0.002 0.000 0.293 435 G HA3 0.483 4.442 3.960 -0.002 0.000 0.293 435 G C -1.613 173.033 174.900 -0.423 0.000 1.287 435 G CA -0.203 44.465 45.100 -0.720 0.000 0.850 435 G HN 1.114 nan 8.290 nan 0.000 0.515 436 G N -1.456 107.183 108.800 -0.267 0.000 2.569 436 G HA2 0.900 4.859 3.960 -0.002 0.000 0.300 436 G HA3 0.900 4.859 3.960 -0.002 0.000 0.300 436 G C -0.130 174.721 174.900 -0.083 0.000 1.269 436 G CA 0.237 45.260 45.100 -0.128 0.000 0.959 436 G HN 1.801 nan 8.290 nan 0.000 0.478 437 V N -1.757 118.118 119.914 -0.066 0.000 3.284 437 V HA 0.793 4.912 4.120 -0.002 0.000 0.309 437 V C 0.884 176.932 176.094 -0.077 0.000 1.190 437 V CA -0.510 61.745 62.300 -0.075 0.000 1.038 437 V CB 0.843 32.614 31.823 -0.087 0.000 1.198 437 V HN 1.090 nan 8.190 nan 0.000 0.465 438 K N -1.033 119.316 120.400 -0.085 0.000 1.939 438 K HA -0.210 4.109 4.320 -0.002 0.000 0.165 438 K C 0.830 177.407 176.600 -0.038 0.000 1.508 438 K CA 1.710 57.948 56.287 -0.081 0.000 0.525 438 K CB -1.122 31.304 32.500 -0.124 0.000 0.615 438 K HN 0.759 nan 8.250 nan 0.000 0.888 439 K N 1.187 121.576 120.400 -0.017 0.000 2.522 439 K HA 0.111 4.430 4.320 -0.002 0.000 0.194 439 K C 1.130 177.820 176.600 0.150 0.000 1.026 439 K CA 0.532 56.843 56.287 0.040 0.000 1.119 439 K CB 0.397 32.886 32.500 -0.018 0.000 0.856 439 K HN 0.285 nan 8.250 nan 0.000 0.513 440 S N 0.102 115.872 115.700 0.117 0.000 2.548 440 S HA 0.167 4.636 4.470 -0.002 0.000 0.215 440 S C 0.772 175.377 174.600 0.008 0.000 0.976 440 S CA 0.217 58.471 58.200 0.089 0.000 0.908 440 S CB 0.625 63.863 63.200 0.063 0.000 0.781 440 S HN 0.546 nan 8.310 nan 0.000 0.519 441 G N 0.335 109.134 108.800 -0.000 0.000 2.316 441 G HA2 0.455 4.414 3.960 -0.002 0.000 0.296 441 G HA3 0.455 4.414 3.960 -0.002 0.000 0.296 441 G C -2.364 172.521 174.900 -0.025 0.000 1.399 441 G CA -0.946 44.140 45.100 -0.023 0.000 0.833 441 G HN 0.142 nan 8.290 nan 0.000 0.565 442 L N 0.405 121.615 121.223 -0.021 0.000 2.464 442 L HA 0.721 5.060 4.340 -0.002 0.000 0.266 442 L C 0.696 177.552 176.870 -0.023 0.000 0.965 442 L CA 0.110 54.938 54.840 -0.020 0.000 0.833 442 L CB 1.923 43.979 42.059 -0.004 0.000 1.296 442 L HN 2.115 nan 8.230 nan 0.000 0.405 443 G N 2.251 111.033 108.800 -0.029 0.000 2.795 443 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.664 443 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.664 443 G C -1.243 173.629 174.900 -0.047 0.000 1.381 443 G CA -0.886 44.202 45.100 -0.019 0.000 0.853 443 G HN 0.484 nan 8.290 nan 0.000 0.545 444 R N 0.391 120.877 120.500 -0.022 0.000 2.686 444 R HA 0.568 4.906 4.340 -0.002 0.000 0.286 444 R C 0.258 176.579 176.300 0.034 0.000 0.969 444 R CA -0.704 55.368 56.100 -0.047 0.000 0.898 444 R CB 1.793 32.026 30.300 -0.111 0.000 1.183 444 R HN 0.781 nan 8.270 nan 0.000 0.456 445 E N -0.014 120.207 120.200 0.036 0.000 2.446 445 E HA 0.645 4.994 4.350 -0.002 0.000 0.251 445 E C -0.357 176.321 176.600 0.131 0.000 1.087 445 E CA -0.950 55.500 56.400 0.083 0.000 0.937 445 E CB 1.317 31.034 29.700 0.028 0.000 1.254 445 E HN 0.694 nan 8.360 nan 0.000 0.479 446 G N -0.645 108.218 108.800 0.104 0.000 3.055 446 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.686 446 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.686 446 G C 0.416 175.474 174.900 0.264 0.000 1.087 446 G CA -0.369 44.885 45.100 0.257 0.000 0.779 446 G HN 0.288 nan 8.290 nan 0.000 0.599 447 V N 3.032 123.058 119.914 0.186 0.000 2.252 447 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 447 V C 3.026 179.029 176.094 -0.151 0.000 1.056 447 V CA 3.014 65.337 62.300 0.038 0.000 1.022 447 V CB -0.523 31.328 31.823 0.048 0.000 0.641 447 V HN 0.912 nan 8.190 nan 0.000 0.445 448 K N -1.094 119.051 120.400 -0.425 0.000 2.103 448 K HA -0.215 4.104 4.320 -0.002 0.000 0.207 448 K C 2.153 178.380 176.600 -0.621 0.000 1.048 448 K CA 2.008 57.793 56.287 -0.837 0.000 0.930 448 K CB -0.262 31.459 32.500 -1.299 0.000 0.716 448 K HN 0.577 nan 8.250 nan 0.000 0.444 449 Y N -0.037 120.188 120.300 -0.126 0.000 2.220 449 Y HA -0.024 4.525 4.550 -0.002 0.000 0.291 449 Y C 2.385 178.254 175.900 -0.051 0.000 1.129 449 Y CA 0.918 58.978 58.100 -0.067 0.000 1.161 449 Y CB -0.535 37.907 38.460 -0.031 0.000 0.997 449 Y HN 0.132 nan 8.280 nan 0.000 0.522 450 A N 0.106 122.975 122.820 0.082 0.000 1.930 450 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 450 A C 2.219 179.795 177.584 -0.013 0.000 1.175 450 A CA 1.667 53.730 52.037 0.042 0.000 0.627 450 A CB -0.812 18.218 19.000 0.049 0.000 0.815 450 A HN 0.447 nan 8.150 nan 0.000 0.443 451 M N -1.120 118.437 119.600 -0.071 0.000 2.149 451 M HA -0.195 4.284 4.480 -0.002 0.000 0.261 451 M C 2.136 178.379 176.300 -0.096 0.000 1.064 451 M CA 1.974 57.212 55.300 -0.103 0.000 1.102 451 M CB -0.272 32.227 32.600 -0.167 0.000 1.369 451 M HN 0.488 nan 8.290 nan 0.000 0.408 452 E N 0.672 120.820 120.200 -0.088 0.000 2.072 452 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 452 E C 1.791 178.385 176.600 -0.010 0.000 0.985 452 E CA 1.320 57.692 56.400 -0.047 0.000 0.801 452 E CB -0.014 29.669 29.700 -0.029 0.000 0.750 452 E HN 0.369 nan 8.360 nan 0.000 0.452 453 E N -0.353 119.852 120.200 0.008 0.000 2.150 453 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 453 E C 1.650 178.259 176.600 0.015 0.000 0.985 453 E CA 0.984 57.395 56.400 0.020 0.000 0.814 453 E CB -0.164 29.555 29.700 0.031 0.000 0.752 453 E HN 0.449 nan 8.360 nan 0.000 0.466 454 M N 0.731 120.332 119.600 0.003 0.000 2.505 454 M HA 0.041 4.520 4.480 -0.002 0.000 0.230 454 M C 0.251 176.549 176.300 -0.004 0.000 1.153 454 M CA -0.043 55.260 55.300 0.006 0.000 0.997 454 M CB 0.389 32.991 32.600 0.003 0.000 1.606 454 M HN -0.107 nan 8.290 nan 0.000 0.481 455 S N -0.838 114.854 115.700 -0.013 0.000 2.634 455 S HA 0.611 5.080 4.470 -0.002 0.000 0.296 455 S C -0.693 173.908 174.600 0.001 0.000 1.104 455 S CA -1.128 57.064 58.200 -0.015 0.000 0.920 455 S CB 1.765 64.937 63.200 -0.046 0.000 1.111 455 S HN 0.122 nan 8.310 nan 0.000 0.493 456 N N 0.491 119.195 118.700 0.007 0.000 2.417 456 N HA 0.497 5.235 4.740 -0.002 0.000 0.300 456 N C -0.804 174.712 175.510 0.010 0.000 1.102 456 N CA -0.555 52.502 53.050 0.013 0.000 0.886 456 N CB 1.343 39.840 38.487 0.017 0.000 1.203 456 N HN 0.635 nan 8.380 nan 0.000 0.496 457 I N 0.913 121.489 120.570 0.011 0.000 2.529 457 I HA 0.108 4.277 4.170 -0.002 0.000 0.284 457 I C 0.845 176.958 176.117 -0.006 0.000 1.082 457 I CA -0.047 61.258 61.300 0.009 0.000 1.406 457 I CB 0.659 38.664 38.000 0.010 0.000 1.405 457 I HN 0.195 nan 8.210 nan 0.000 0.548 458 K N 4.810 125.199 120.400 -0.018 0.000 2.274 458 K HA 0.423 4.742 4.320 -0.002 0.000 0.262 458 K C -1.000 175.540 176.600 -0.100 0.000 0.961 458 K CA -0.463 55.793 56.287 -0.051 0.000 0.833 458 K CB 1.314 33.784 32.500 -0.050 0.000 1.102 458 K HN 0.546 nan 8.250 nan 0.000 0.436 459 T N 5.168 119.654 114.554 -0.114 0.000 2.767 459 T HA 0.411 4.760 4.350 -0.002 0.000 0.288 459 T C -0.052 174.502 174.700 -0.243 0.000 0.963 459 T CA -0.428 61.573 62.100 -0.165 0.000 1.019 459 T CB 0.329 69.139 68.868 -0.096 0.000 0.923 459 T HN 0.441 nan 8.240 nan 0.000 0.468 460 I N 3.934 124.232 120.570 -0.453 0.000 2.406 460 I HA 0.480 4.649 4.170 -0.002 0.000 0.290 460 I C -0.790 175.101 176.117 -0.375 0.000 0.999 460 I CA -0.924 60.070 61.300 -0.509 0.000 1.124 460 I CB 1.620 39.086 38.000 -0.890 0.000 1.289 460 I HN 0.466 nan 8.210 nan 0.000 0.441 461 I N 7.297 127.767 120.570 -0.166 0.000 2.410 461 I HA 0.378 4.547 4.170 -0.002 0.000 0.286 461 I C -0.362 175.755 176.117 -0.000 0.000 1.009 461 I CA -0.061 61.205 61.300 -0.057 0.000 1.111 461 I CB 1.428 39.404 38.000 -0.040 0.000 1.262 461 I HN 0.333 nan 8.210 nan 0.000 0.443 462 I N 5.089 125.694 120.570 0.059 0.000 2.312 462 I HA 0.312 4.481 4.170 -0.002 0.000 0.290 462 I C -0.140 176.006 176.117 0.048 0.000 1.008 462 I CA -0.303 61.039 61.300 0.069 0.000 1.226 462 I CB 1.089 39.158 38.000 0.116 0.000 1.371 462 I HN 0.486 nan 8.210 nan 0.000 0.468 463 S N 6.671 122.390 115.700 0.031 0.000 2.452 463 S HA 0.357 4.826 4.470 -0.002 0.000 0.284 463 S C 0.020 174.633 174.600 0.022 0.000 1.171 463 S CA -0.804 57.410 58.200 0.023 0.000 1.064 463 S CB 0.848 64.057 63.200 0.014 0.000 0.967 463 S HN 0.474 nan 8.310 nan 0.000 0.484 464 K N 0.000 120.413 120.400 0.021 0.000 2.780 464 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 464 K CA 0.000 56.298 56.287 0.018 0.000 0.838 464 K CB 0.000 32.511 32.500 0.018 0.000 1.064 464 K HN 0.000 nan 8.250 nan 0.000 0.543