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 3npl_1_A DATA FIRST_RESID 5 DATA SEQUENCE MPQPKTFGEL KNLPLLNTDK PVQALMKIAD ELGEIFKFEA PGRVTRYLSS DATA SEQUENCE QRLIKEAADE SRFDKNLSQA LKFVRDFAGD GLFTSWTHEK NWCKAHNILL DATA SEQUENCE PSFSQQAMKG YHAMMVDIAV QLVQKWERLN ADEHIEVPED MTRLTLDTIG DATA SEQUENCE LSGFNYRFNS FYRDQPHPFI TSMVRALDEA MNKLQRANPD DPAYDENKRQ DATA SEQUENCE FQEDIKVMND LVDKIIADRK ASGEQSDDLL THMLNGKDPE TGEPLDDENI DATA SEQUENCE RYQIITFLIA GHETTSGLLS FALYFLVKNP HVLQKAAEEA ARVLVDPVPS DATA SEQUENCE YKQVKQLKYV GMVLNEALRL WPTAPAFSLY AKEDTVLGGE YPLEKGDELM DATA SEQUENCE VLIPQLHRDK TIWGDDVEEF RPERFENPSA IPQHAFKPFG NGQRACIGQQ DATA SEQUENCE FALHEATLVL GMMLKHFDFE DHTNYELDIK ETLTLKPEGF VVKAKSKKIP DATA SEQUENCE LGGIPS 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.365 176.300 0.109 0.000 1.140 5 M CA 0.000 55.396 55.300 0.160 0.000 0.988 5 M CB 0.000 32.669 32.600 0.115 0.000 1.302 6 P HA 0.316 nan 4.420 nan 0.000 0.272 6 P C -1.861 175.516 177.300 0.128 0.000 1.230 6 P CA -0.200 62.959 63.100 0.097 0.000 0.788 6 P CB 0.599 32.357 31.700 0.096 0.000 0.949 7 Q N 1.262 121.108 119.800 0.076 0.000 2.295 7 Q HA 0.354 4.697 4.340 0.005 0.000 0.268 7 Q C -2.733 173.254 176.000 -0.020 0.000 1.010 7 Q CA -1.780 54.071 55.803 0.080 0.000 0.856 7 Q CB 2.059 30.829 28.738 0.053 0.000 1.349 7 Q HN 0.278 nan 8.270 nan 0.000 0.412 8 P HA 0.044 nan 4.420 nan 0.000 0.274 8 P C -1.046 176.172 177.300 -0.138 0.000 1.260 8 P CA -0.254 62.771 63.100 -0.126 0.000 0.793 8 P CB 0.480 32.094 31.700 -0.143 0.000 1.048 9 K N -0.269 120.034 120.400 -0.162 0.000 2.518 9 K HA 0.188 4.511 4.320 0.005 0.000 0.276 9 K C 0.100 176.486 176.600 -0.357 0.000 0.974 9 K CA -0.031 56.094 56.287 -0.269 0.000 0.986 9 K CB -0.605 31.709 32.500 -0.310 0.000 0.901 9 K HN 0.582 nan 8.250 nan 0.000 0.497 10 T N -0.927 113.336 114.554 -0.485 0.000 2.916 10 T HA 0.585 4.937 4.350 0.005 0.000 0.292 10 T C -0.696 173.614 174.700 -0.649 0.000 1.064 10 T CA -0.965 60.903 62.100 -0.387 0.000 1.011 10 T CB 0.703 69.452 68.868 -0.198 0.000 1.152 10 T HN 0.470 nan 8.240 nan 0.000 0.510 11 F N 1.187 121.104 119.950 -0.055 0.000 2.686 11 F HA 0.590 5.119 4.527 0.004 0.000 0.365 11 F C 1.380 177.162 175.800 -0.030 0.000 1.196 11 F CA -0.140 57.838 58.000 -0.036 0.000 1.198 11 F CB 0.822 39.804 39.000 -0.030 0.000 1.454 11 F HN 1.268 nan 8.300 nan 0.000 0.539 12 G N 1.576 110.418 108.800 0.070 0.000 2.634 12 G HA2 -0.387 3.576 3.960 0.005 0.000 0.309 12 G HA3 -0.387 3.576 3.960 0.005 0.000 0.309 12 G C 1.075 176.000 174.900 0.042 0.000 1.265 12 G CA 0.797 45.925 45.100 0.047 0.000 0.998 12 G HN 0.509 nan 8.290 nan 0.000 0.551 13 E N 0.144 120.369 120.200 0.042 0.000 2.274 13 E HA 0.132 4.485 4.350 0.005 0.000 0.194 13 E C 2.669 179.292 176.600 0.039 0.000 0.996 13 E CA 0.594 57.013 56.400 0.033 0.000 0.840 13 E CB -0.135 29.582 29.700 0.028 0.000 0.772 13 E HN 0.447 nan 8.360 nan 0.000 0.491 14 L N 0.496 121.755 121.223 0.060 0.000 2.465 14 L HA -0.129 4.214 4.340 0.005 0.000 0.224 14 L C 0.982 177.886 176.870 0.058 0.000 1.145 14 L CA 0.384 55.261 54.840 0.062 0.000 0.834 14 L CB -0.467 41.631 42.059 0.065 0.000 0.944 14 L HN 0.085 nan 8.230 nan 0.000 0.451 15 K N -0.085 120.345 120.400 0.050 0.000 1.699 15 K HA -0.362 3.961 4.320 0.005 0.000 0.127 15 K C 0.826 177.416 176.600 -0.018 0.000 1.157 15 K CA 2.265 58.544 56.287 -0.013 0.000 0.341 15 K CB -1.204 31.263 32.500 -0.054 0.000 0.645 15 K HN 0.265 nan 8.250 nan 0.000 0.848 16 N N 1.257 119.833 118.700 -0.205 0.000 2.422 16 N HA 0.012 4.755 4.740 0.005 0.000 0.181 16 N C 1.571 176.968 175.510 -0.188 0.000 1.080 16 N CA 0.301 53.120 53.050 -0.385 0.000 0.893 16 N CB 0.001 37.768 38.487 -1.200 0.000 0.973 16 N HN 0.245 nan 8.380 nan 0.000 0.456 17 L N 2.061 123.260 121.223 -0.041 0.000 2.021 17 L HA -0.131 4.212 4.340 0.005 0.000 0.215 17 L C -1.043 175.891 176.870 0.106 0.000 1.074 17 L CA 2.101 57.003 54.840 0.103 0.000 0.760 17 L CB -1.025 41.083 42.059 0.082 0.000 0.889 17 L HN 0.079 nan 8.230 nan 0.000 0.433 18 P HA -0.145 nan 4.420 nan 0.000 0.223 18 P C 1.847 179.143 177.300 -0.006 0.000 1.144 18 P CA 1.215 64.258 63.100 -0.096 0.000 0.783 18 P CB -0.091 31.331 31.700 -0.464 0.000 0.771 19 L N -1.825 119.483 121.223 0.142 0.000 2.291 19 L HA -0.037 4.306 4.340 0.005 0.000 0.214 19 L C 1.874 178.840 176.870 0.159 0.000 1.120 19 L CA 0.826 55.777 54.840 0.185 0.000 0.799 19 L CB -0.563 41.668 42.059 0.287 0.000 0.925 19 L HN -0.004 nan 8.230 nan 0.000 0.446 20 L N -0.506 120.829 121.223 0.187 0.000 2.592 20 L HA 0.070 4.413 4.340 0.005 0.000 0.227 20 L C 0.623 177.528 176.870 0.058 0.000 1.127 20 L CA -0.132 54.776 54.840 0.112 0.000 0.884 20 L CB -0.353 41.793 42.059 0.145 0.000 1.065 20 L HN 0.167 nan 8.230 nan 0.000 0.457 21 N N 1.401 120.123 118.700 0.036 0.000 2.968 21 N HA 0.088 4.831 4.740 0.005 0.000 0.271 21 N C -0.583 174.925 175.510 -0.004 0.000 1.174 21 N CA 0.326 53.378 53.050 0.004 0.000 1.096 21 N CB 0.168 38.639 38.487 -0.026 0.000 1.403 21 N HN 0.043 nan 8.380 nan 0.000 0.522 22 T N -0.018 114.537 114.554 0.002 0.000 2.893 22 T HA 0.148 4.501 4.350 0.005 0.000 0.337 22 T C -0.152 174.546 174.700 -0.003 0.000 1.587 22 T CA -0.613 61.486 62.100 -0.003 0.000 1.066 22 T CB 0.656 69.524 68.868 0.001 0.000 1.414 22 T HN 0.085 nan 8.240 nan 0.000 0.488 23 D N 1.790 122.185 120.400 -0.009 0.000 2.312 23 D HA 0.094 4.737 4.640 0.005 0.000 0.211 23 D C 0.402 176.695 176.300 -0.011 0.000 0.964 23 D CA 1.045 55.039 54.000 -0.011 0.000 0.877 23 D CB 0.304 41.094 40.800 -0.016 0.000 0.924 23 D HN 0.441 nan 8.370 nan 0.000 0.515 24 K N 0.638 121.032 120.400 -0.010 0.000 2.877 24 K HA 0.168 4.491 4.320 0.005 0.000 0.176 24 K C -1.939 174.660 176.600 -0.003 0.000 1.075 24 K CA -1.135 55.147 56.287 -0.009 0.000 0.939 24 K CB 2.213 34.702 32.500 -0.017 0.000 1.237 24 K HN -0.062 nan 8.250 nan 0.000 0.607 25 P HA -0.117 nan 4.420 nan 0.000 0.219 25 P C 1.345 178.628 177.300 -0.030 0.000 1.150 25 P CA 0.738 63.830 63.100 -0.014 0.000 0.814 25 P CB 0.303 31.998 31.700 -0.010 0.000 0.787 26 V N 0.637 120.550 119.914 -0.002 0.000 2.343 26 V HA -0.236 3.887 4.120 0.005 0.000 0.247 26 V C 2.782 178.894 176.094 0.031 0.000 1.051 26 V CA 1.919 64.226 62.300 0.013 0.000 1.036 26 V CB -1.393 30.461 31.823 0.052 0.000 0.654 26 V HN 0.127 nan 8.190 nan 0.000 0.451 27 Q N -0.392 119.437 119.800 0.050 0.000 2.167 27 Q HA -0.080 4.263 4.340 0.005 0.000 0.202 27 Q C 2.405 178.422 176.000 0.028 0.000 0.970 27 Q CA 1.469 57.316 55.803 0.073 0.000 0.855 27 Q CB -0.389 28.392 28.738 0.071 0.000 0.911 27 Q HN 0.678 nan 8.270 nan 0.000 0.438 28 A N 0.868 123.687 122.820 -0.002 0.000 1.908 28 A HA -0.181 4.142 4.320 0.005 0.000 0.218 28 A C 2.020 179.569 177.584 -0.058 0.000 1.181 28 A CA 1.220 53.245 52.037 -0.021 0.000 0.627 28 A CB -0.675 18.316 19.000 -0.014 0.000 0.818 28 A HN 0.310 nan 8.150 nan 0.000 0.445 29 L N -1.306 119.861 121.223 -0.092 0.000 2.141 29 L HA -0.165 4.178 4.340 0.005 0.000 0.209 29 L C 2.786 179.628 176.870 -0.047 0.000 1.094 29 L CA 1.208 55.962 54.840 -0.142 0.000 0.763 29 L CB -0.443 41.440 42.059 -0.293 0.000 0.908 29 L HN 0.407 nan 8.230 nan 0.000 0.437 30 M N -0.457 119.136 119.600 -0.012 0.000 2.117 30 M HA -0.236 4.247 4.480 0.005 0.000 0.262 30 M C 2.379 178.675 176.300 -0.007 0.000 1.065 30 M CA 1.721 57.028 55.300 0.012 0.000 1.114 30 M CB -0.315 32.306 32.600 0.035 0.000 1.361 30 M HN 0.100 nan 8.290 nan 0.000 0.408 31 K N 1.120 121.507 120.400 -0.022 0.000 2.057 31 K HA -0.122 4.201 4.320 0.005 0.000 0.206 31 K C 1.697 178.243 176.600 -0.090 0.000 1.050 31 K CA 1.296 57.562 56.287 -0.036 0.000 0.935 31 K CB -0.116 32.369 32.500 -0.025 0.000 0.715 31 K HN 0.254 nan 8.250 nan 0.000 0.439 32 I N 1.161 121.634 120.570 -0.161 0.000 2.127 32 I HA -0.293 3.880 4.170 0.005 0.000 0.241 32 I C 2.516 178.423 176.117 -0.351 0.000 1.075 32 I CA 1.333 62.425 61.300 -0.348 0.000 1.334 32 I CB -0.434 37.218 38.000 -0.580 0.000 1.040 32 I HN 0.262 nan 8.210 nan 0.000 0.405 33 A N 0.159 122.905 122.820 -0.123 0.000 1.917 33 A HA -0.301 4.022 4.320 0.005 0.000 0.219 33 A C 2.102 179.707 177.584 0.035 0.000 1.182 33 A CA 2.195 54.305 52.037 0.121 0.000 0.633 33 A CB -0.787 18.348 19.000 0.224 0.000 0.819 33 A HN 0.422 nan 8.150 nan 0.000 0.448 34 D N -1.061 119.338 120.400 -0.002 0.000 2.123 34 D HA -0.179 4.464 4.640 0.005 0.000 0.196 34 D C 1.955 178.246 176.300 -0.015 0.000 0.992 34 D CA 1.845 55.844 54.000 -0.003 0.000 0.833 34 D CB -0.007 40.788 40.800 -0.007 0.000 0.954 34 D HN 0.628 nan 8.370 nan 0.000 0.455 35 E N 0.134 120.303 120.200 -0.051 0.000 2.112 35 E HA -0.017 4.336 4.350 0.005 0.000 0.190 35 E C 2.094 178.667 176.600 -0.045 0.000 0.979 35 E CA 0.619 56.987 56.400 -0.054 0.000 0.814 35 E CB -0.002 29.649 29.700 -0.082 0.000 0.762 35 E HN 0.245 nan 8.360 nan 0.000 0.460 36 L N -1.332 119.857 121.223 -0.058 0.000 2.515 36 L HA 0.386 4.729 4.340 0.005 0.000 0.223 36 L C 1.218 178.127 176.870 0.064 0.000 1.079 36 L CA 0.112 54.943 54.840 -0.015 0.000 0.857 36 L CB 0.130 42.143 42.059 -0.077 0.000 1.050 36 L HN 0.346 nan 8.230 nan 0.000 0.476 37 G N 1.545 110.393 108.800 0.081 0.000 2.451 37 G HA2 -0.258 3.705 3.960 0.005 0.000 0.208 37 G HA3 -0.258 3.705 3.960 0.005 0.000 0.208 37 G C 0.475 175.446 174.900 0.118 0.000 1.248 37 G CA 0.091 45.245 45.100 0.090 0.000 0.989 37 G HN 0.382 nan 8.290 nan 0.000 0.559 38 E N -0.475 119.769 120.200 0.074 0.000 2.338 38 E HA 0.194 4.547 4.350 0.005 0.000 0.197 38 E C 1.205 177.785 176.600 -0.033 0.000 1.007 38 E CA 1.281 57.700 56.400 0.032 0.000 0.849 38 E CB 0.728 30.447 29.700 0.031 0.000 0.774 38 E HN 0.826 nan 8.360 nan 0.000 0.506 39 I N 0.318 120.865 120.570 -0.037 0.000 2.692 39 I HA 0.397 4.570 4.170 0.005 0.000 0.293 39 I C -1.788 174.328 176.117 -0.001 0.000 1.200 39 I CA -1.299 59.894 61.300 -0.179 0.000 1.036 39 I CB 1.551 39.264 38.000 -0.478 0.000 1.258 39 I HN 0.076 nan 8.210 nan 0.000 0.421 40 F N 5.108 125.034 119.950 -0.041 0.000 2.619 40 F HA 0.576 5.106 4.527 0.006 0.000 0.308 40 F C -1.349 174.507 175.800 0.092 0.000 1.097 40 F CA -1.000 57.011 58.000 0.018 0.000 0.953 40 F CB 1.157 40.184 39.000 0.045 0.000 1.287 40 F HN 0.258 nan 8.300 nan 0.000 0.446 41 K N 2.294 122.855 120.400 0.268 0.000 2.205 41 K HA 0.467 4.789 4.320 0.005 0.000 0.279 41 K C -2.074 174.775 176.600 0.415 0.000 1.027 41 K CA -0.479 55.941 56.287 0.222 0.000 0.932 41 K CB 0.914 33.494 32.500 0.132 0.000 1.032 41 K HN 0.760 nan 8.250 nan 0.000 0.466 42 F N 3.225 123.307 119.950 0.219 0.000 2.539 42 F HA 0.276 4.805 4.527 0.004 0.000 0.328 42 F C -0.816 175.080 175.800 0.160 0.000 1.148 42 F CA -0.507 57.647 58.000 0.257 0.000 0.940 42 F CB 1.515 40.758 39.000 0.405 0.000 1.194 42 F HN 0.526 nan 8.300 nan 0.000 0.438 43 E N 4.059 124.169 120.200 -0.151 0.000 2.183 43 E HA 0.786 5.139 4.350 0.005 0.000 0.271 43 E C -1.124 175.407 176.600 -0.114 0.000 0.919 43 E CA -0.974 55.391 56.400 -0.058 0.000 0.781 43 E CB 1.999 31.668 29.700 -0.052 0.000 1.140 43 E HN 0.655 nan 8.360 nan 0.000 0.402 44 A N 3.376 126.214 122.820 0.029 0.000 2.485 44 A HA 0.696 5.018 4.320 0.005 0.000 0.292 44 A C -2.648 174.963 177.584 0.045 0.000 1.147 44 A CA -1.837 50.229 52.037 0.047 0.000 0.750 44 A CB 0.948 20.025 19.000 0.129 0.000 1.331 44 A HN 0.371 nan 8.150 nan 0.000 0.419 45 P HA 0.255 nan 4.420 nan 0.000 0.261 45 P C 0.876 178.202 177.300 0.042 0.000 1.183 45 P CA 2.046 65.168 63.100 0.038 0.000 0.761 45 P CB 0.386 32.109 31.700 0.039 0.000 0.785 46 G N 2.208 111.028 108.800 0.034 0.000 2.258 46 G HA2 -0.297 3.666 3.960 0.005 0.000 0.274 46 G HA3 -0.297 3.666 3.960 0.005 0.000 0.274 46 G C 0.171 175.093 174.900 0.036 0.000 1.021 46 G CA 0.120 45.239 45.100 0.031 0.000 0.798 46 G HN 0.747 nan 8.290 nan 0.000 0.507 47 R N -1.328 119.200 120.500 0.048 0.000 2.566 47 R HA 0.597 4.940 4.340 0.005 0.000 0.271 47 R C -1.723 174.623 176.300 0.077 0.000 1.071 47 R CA -0.419 55.718 56.100 0.060 0.000 0.915 47 R CB 2.265 32.612 30.300 0.078 0.000 1.228 47 R HN 0.600 nan 8.270 nan 0.000 0.449 48 V N 3.016 122.973 119.914 0.072 0.000 2.760 48 V HA 0.732 4.855 4.120 0.005 0.000 0.309 48 V C -1.367 174.771 176.094 0.073 0.000 1.077 48 V CA -0.030 62.322 62.300 0.087 0.000 0.910 48 V CB 2.382 34.240 31.823 0.058 0.000 1.008 48 V HN 0.903 nan 8.190 nan 0.000 0.424 49 T N 5.896 120.515 114.554 0.108 0.000 2.906 49 T HA 0.649 5.002 4.350 0.005 0.000 0.295 49 T C -0.802 173.874 174.700 -0.040 0.000 1.075 49 T CA -0.775 61.312 62.100 -0.021 0.000 1.005 49 T CB 1.810 70.591 68.868 -0.145 0.000 1.136 49 T HN 0.738 nan 8.240 nan 0.000 0.498 50 R N 0.731 121.108 120.500 -0.206 0.000 2.360 50 R HA 0.430 4.773 4.340 0.005 0.000 0.318 50 R C -1.368 174.645 176.300 -0.478 0.000 0.950 50 R CA -0.623 55.326 56.100 -0.253 0.000 0.837 50 R CB 0.973 31.150 30.300 -0.205 0.000 1.165 50 R HN 0.564 nan 8.270 nan 0.000 0.458 51 Y N 3.518 123.427 120.300 -0.652 0.000 2.365 51 Y HA 0.262 4.816 4.550 0.006 0.000 0.340 51 Y C 0.199 175.727 175.900 -0.620 0.000 1.016 51 Y CA -0.236 57.405 58.100 -0.765 0.000 1.196 51 Y CB 0.849 38.520 38.460 -1.315 0.000 1.167 51 Y HN 0.278 nan 8.280 nan 0.000 0.509 52 L N 2.584 123.598 121.223 -0.347 0.000 2.325 52 L HA 0.451 4.794 4.340 0.005 0.000 0.278 52 L C 0.468 177.233 176.870 -0.175 0.000 1.023 52 L CA -0.298 54.383 54.840 -0.265 0.000 0.811 52 L CB 1.720 43.599 42.059 -0.301 0.000 1.249 52 L HN 0.617 nan 8.230 nan 0.000 0.431 53 S N -0.687 114.954 115.700 -0.098 0.000 2.744 53 S HA 0.066 4.538 4.470 0.005 0.000 0.265 53 S C 0.216 174.813 174.600 -0.006 0.000 1.065 53 S CA -0.357 57.819 58.200 -0.040 0.000 1.191 53 S CB 0.784 63.997 63.200 0.022 0.000 1.150 53 S HN 0.752 nan 8.310 nan 0.000 0.646 54 S N 1.072 116.765 115.700 -0.012 0.000 2.509 54 S HA 0.425 4.898 4.470 0.005 0.000 0.297 54 S C 0.703 175.318 174.600 0.025 0.000 1.118 54 S CA -0.540 57.675 58.200 0.024 0.000 1.074 54 S CB 1.617 64.834 63.200 0.028 0.000 1.038 54 S HN 0.083 nan 8.310 nan 0.000 0.498 55 Q N 1.738 121.575 119.800 0.062 0.000 2.181 55 Q HA -0.192 4.150 4.340 0.005 0.000 0.205 55 Q C 2.069 178.096 176.000 0.046 0.000 0.980 55 Q CA 1.565 57.412 55.803 0.073 0.000 0.862 55 Q CB -0.248 28.536 28.738 0.077 0.000 0.905 55 Q HN 0.915 nan 8.270 nan 0.000 0.429 56 R N -0.149 120.371 120.500 0.033 0.000 2.073 56 R HA -0.105 4.238 4.340 0.005 0.000 0.234 56 R C 2.364 178.675 176.300 0.018 0.000 1.134 56 R CA 1.331 57.450 56.100 0.031 0.000 0.952 56 R CB -0.198 30.124 30.300 0.036 0.000 0.850 56 R HN 0.303 nan 8.270 nan 0.000 0.433 57 L N 0.106 121.328 121.223 -0.002 0.000 2.209 57 L HA 0.000 4.343 4.340 0.005 0.000 0.207 57 L C 2.355 179.159 176.870 -0.110 0.000 1.094 57 L CA 0.564 55.381 54.840 -0.038 0.000 0.790 57 L CB -0.156 41.870 42.059 -0.055 0.000 0.932 57 L HN 0.203 nan 8.230 nan 0.000 0.447 58 I N 0.682 121.190 120.570 -0.103 0.000 2.493 58 I HA -0.262 3.911 4.170 0.005 0.000 0.254 58 I C 2.593 178.615 176.117 -0.159 0.000 1.160 58 I CA 1.101 62.311 61.300 -0.149 0.000 1.445 58 I CB -0.203 37.737 38.000 -0.100 0.000 1.086 58 I HN 0.315 nan 8.210 nan 0.000 0.433 59 K N 1.131 121.482 120.400 -0.081 0.000 2.147 59 K HA -0.176 4.147 4.320 0.005 0.000 0.205 59 K C 1.607 178.118 176.600 -0.148 0.000 1.049 59 K CA 1.479 57.696 56.287 -0.116 0.000 0.936 59 K CB -0.288 32.274 32.500 0.105 0.000 0.722 59 K HN 0.355 nan 8.250 nan 0.000 0.446 60 E N 0.842 120.995 120.200 -0.079 0.000 2.076 60 E HA -0.059 4.294 4.350 0.005 0.000 0.190 60 E C 2.169 178.734 176.600 -0.059 0.000 0.979 60 E CA 0.777 57.174 56.400 -0.006 0.000 0.807 60 E CB -0.100 29.634 29.700 0.057 0.000 0.761 60 E HN 0.499 nan 8.360 nan 0.000 0.454 61 A N 1.448 124.059 122.820 -0.349 0.000 2.076 61 A HA -0.101 4.222 4.320 0.005 0.000 0.220 61 A C 2.284 179.684 177.584 -0.306 0.000 1.160 61 A CA 1.487 53.086 52.037 -0.731 0.000 0.653 61 A CB -0.434 18.147 19.000 -0.699 0.000 0.801 61 A HN 0.267 nan 8.150 nan 0.000 0.455 62 A N -0.596 122.077 122.820 -0.245 0.000 2.168 62 A HA 0.032 4.355 4.320 0.005 0.000 0.215 62 A C 0.942 178.465 177.584 -0.102 0.000 1.152 62 A CA 0.677 52.565 52.037 -0.248 0.000 0.716 62 A CB -0.283 18.268 19.000 -0.747 0.000 0.794 62 A HN 0.398 nan 8.150 nan 0.000 0.465 63 D N 0.619 121.030 120.400 0.018 0.000 2.342 63 D HA 0.100 4.743 4.640 0.005 0.000 0.260 63 D C 0.695 177.050 176.300 0.093 0.000 1.278 63 D CA 0.095 54.143 54.000 0.080 0.000 0.910 63 D CB 0.477 41.349 40.800 0.121 0.000 1.079 63 D HN 0.441 nan 8.370 nan 0.000 0.496 64 E N 1.224 121.442 120.200 0.029 0.000 2.347 64 E HA -0.117 4.236 4.350 0.005 0.000 0.196 64 E C 1.635 178.211 176.600 -0.039 0.000 1.008 64 E CA 0.481 56.874 56.400 -0.012 0.000 0.852 64 E CB 0.254 29.938 29.700 -0.028 0.000 0.783 64 E HN 0.492 nan 8.360 nan 0.000 0.505 65 S N 0.008 115.688 115.700 -0.033 0.000 2.527 65 S HA 0.044 4.517 4.470 0.005 0.000 0.222 65 S C 1.712 176.235 174.600 -0.128 0.000 0.985 65 S CA 0.082 58.248 58.200 -0.057 0.000 0.921 65 S CB 0.212 63.392 63.200 -0.033 0.000 0.772 65 S HN 0.125 nan 8.310 nan 0.000 0.529 66 R N -0.900 119.486 120.500 -0.189 0.000 2.221 66 R HA 0.416 4.759 4.340 0.005 0.000 0.195 66 R C -0.776 175.030 176.300 -0.823 0.000 0.956 66 R CA 0.358 56.159 56.100 -0.499 0.000 1.064 66 R CB 0.334 30.291 30.300 -0.572 0.000 1.049 66 R HN 0.382 nan 8.270 nan 0.000 0.534 67 F N 0.052 119.910 119.950 -0.154 0.000 2.569 67 F HA 0.349 4.879 4.527 0.006 0.000 0.312 67 F C -0.418 175.186 175.800 -0.326 0.000 1.109 67 F CA -1.358 56.493 58.000 -0.249 0.000 0.919 67 F CB 1.940 40.825 39.000 -0.191 0.000 1.211 67 F HN -0.239 nan 8.300 nan 0.000 0.446 68 D N 1.117 121.279 120.400 -0.397 0.000 2.423 68 D HA 0.260 4.902 4.640 0.005 0.000 0.235 68 D C -1.011 175.052 176.300 -0.395 0.000 1.011 68 D CA -0.848 52.891 54.000 -0.436 0.000 0.963 68 D CB 1.822 42.330 40.800 -0.487 0.000 1.349 68 D HN 0.478 nan 8.370 nan 0.000 0.508 69 K N 1.437 121.695 120.400 -0.238 0.000 2.484 69 K HA 0.054 4.377 4.320 0.005 0.000 0.280 69 K C -0.536 176.117 176.600 0.089 0.000 1.013 69 K CA -0.033 56.175 56.287 -0.131 0.000 1.029 69 K CB 0.229 32.576 32.500 -0.254 0.000 0.902 69 K HN 0.371 nan 8.250 nan 0.000 0.481 70 N N 3.791 122.557 118.700 0.111 0.000 2.370 70 N HA 0.246 4.989 4.740 0.005 0.000 0.303 70 N C -1.330 174.086 175.510 -0.156 0.000 1.103 70 N CA -0.699 52.492 53.050 0.236 0.000 0.848 70 N CB 0.934 39.608 38.487 0.313 0.000 1.235 70 N HN 0.494 nan 8.380 nan 0.000 0.496 71 L N 2.632 123.567 121.223 -0.479 0.000 2.282 71 L HA 0.298 4.641 4.340 0.005 0.000 0.287 71 L C 0.765 177.481 176.870 -0.257 0.000 1.075 71 L CA -0.700 53.834 54.840 -0.510 0.000 0.839 71 L CB 0.156 41.690 42.059 -0.876 0.000 1.219 71 L HN 0.659 nan 8.230 nan 0.000 0.434 72 S N 1.604 117.201 115.700 -0.172 0.000 2.587 72 S HA -0.052 4.421 4.470 0.005 0.000 0.260 72 S C 0.998 175.479 174.600 -0.198 0.000 1.353 72 S CA -0.173 57.945 58.200 -0.136 0.000 0.995 72 S CB 1.017 64.152 63.200 -0.108 0.000 0.912 72 S HN 0.733 nan 8.310 nan 0.000 0.568 73 Q N 0.577 120.253 119.800 -0.206 0.000 2.197 73 Q HA -0.199 4.144 4.340 0.005 0.000 0.207 73 Q C 2.321 177.987 176.000 -0.557 0.000 0.984 73 Q CA 1.754 57.324 55.803 -0.388 0.000 0.869 73 Q CB -0.692 27.890 28.738 -0.261 0.000 0.906 73 Q HN 0.918 nan 8.270 nan 0.000 0.426 74 A N 0.385 123.068 122.820 -0.229 0.000 1.872 74 A HA -0.120 4.203 4.320 0.005 0.000 0.214 74 A C 1.982 179.518 177.584 -0.081 0.000 1.187 74 A CA 0.841 52.841 52.037 -0.062 0.000 0.614 74 A CB -0.620 18.399 19.000 0.033 0.000 0.826 74 A HN 0.393 nan 8.150 nan 0.000 0.442 75 L N -0.510 120.644 121.223 -0.116 0.000 2.127 75 L HA -0.215 4.128 4.340 0.005 0.000 0.211 75 L C 2.493 179.240 176.870 -0.205 0.000 1.089 75 L CA 1.529 56.294 54.840 -0.125 0.000 0.757 75 L CB -0.534 41.459 42.059 -0.111 0.000 0.899 75 L HN 0.423 nan 8.230 nan 0.000 0.434 76 K N -0.398 119.829 120.400 -0.289 0.000 2.097 76 K HA -0.146 4.177 4.320 0.005 0.000 0.206 76 K C 2.063 178.561 176.600 -0.170 0.000 1.049 76 K CA 1.265 57.377 56.287 -0.292 0.000 0.933 76 K CB -0.158 32.123 32.500 -0.366 0.000 0.717 76 K HN 0.123 nan 8.250 nan 0.000 0.442 77 F N 0.784 120.687 119.950 -0.077 0.000 2.146 77 F HA -0.140 4.390 4.527 0.004 0.000 0.298 77 F C 2.330 178.094 175.800 -0.061 0.000 1.096 77 F CA 0.503 58.473 58.000 -0.050 0.000 1.275 77 F CB -1.064 37.894 39.000 -0.071 0.000 1.008 77 F HN -0.258 nan 8.300 nan 0.000 0.480 78 V N 0.048 119.954 119.914 -0.014 0.000 2.490 78 V HA -0.273 3.850 4.120 0.005 0.000 0.250 78 V C 2.549 178.210 176.094 -0.721 0.000 1.061 78 V CA 1.706 63.724 62.300 -0.470 0.000 1.064 78 V CB -0.691 30.927 31.823 -0.341 0.000 0.670 78 V HN 0.234 nan 8.190 nan 0.000 0.461 79 R N 0.150 120.443 120.500 -0.345 0.000 2.127 79 R HA -0.200 4.143 4.340 0.005 0.000 0.238 79 R C 1.957 178.127 176.300 -0.216 0.000 1.134 79 R CA 1.740 57.663 56.100 -0.295 0.000 0.975 79 R CB -0.328 29.849 30.300 -0.205 0.000 0.865 79 R HN 0.568 nan 8.270 nan 0.000 0.447 80 D N -0.252 120.112 120.400 -0.060 0.000 2.190 80 D HA -0.207 4.436 4.640 0.005 0.000 0.200 80 D C 1.468 177.862 176.300 0.157 0.000 0.992 80 D CA 1.578 55.654 54.000 0.126 0.000 0.854 80 D CB -0.140 40.883 40.800 0.371 0.000 0.936 80 D HN 0.496 nan 8.370 nan 0.000 0.462 81 F N -1.418 118.590 119.950 0.097 0.000 2.712 81 F HA 0.558 5.088 4.527 0.004 0.000 0.297 81 F C 1.903 177.806 175.800 0.172 0.000 1.114 81 F CA -0.106 57.953 58.000 0.099 0.000 1.305 81 F CB -0.131 38.848 39.000 -0.036 0.000 1.086 81 F HN -0.110 nan 8.300 nan 0.000 0.599 82 A N 0.891 123.555 122.820 -0.260 0.000 2.238 82 A HA 0.562 4.885 4.320 0.005 0.000 0.210 82 A C 1.923 179.245 177.584 -0.438 0.000 1.179 82 A CA 0.584 52.549 52.037 -0.120 0.000 0.827 82 A CB -1.277 17.594 19.000 -0.216 0.000 0.856 82 A HN 0.739 nan 8.150 nan 0.000 0.488 83 G N 1.389 109.722 108.800 -0.779 0.000 2.652 83 G HA2 -0.407 3.556 3.960 0.005 0.000 0.318 83 G HA3 -0.407 3.556 3.960 0.005 0.000 0.318 83 G C 0.299 174.817 174.900 -0.636 0.000 1.295 83 G CA 0.711 45.057 45.100 -1.256 0.000 0.999 83 G HN 0.951 nan 8.290 nan 0.000 0.548 84 D N 1.637 121.728 120.400 -0.515 0.000 2.722 84 D HA 0.448 5.091 4.640 0.005 0.000 0.239 84 D C 1.137 177.461 176.300 0.039 0.000 1.249 84 D CA 0.776 54.711 54.000 -0.108 0.000 0.830 84 D CB -0.501 40.318 40.800 0.031 0.000 1.025 84 D HN 0.817 nan 8.370 nan 0.000 0.486 85 G N 0.131 108.947 108.800 0.026 0.000 2.744 85 G HA2 0.107 4.070 3.960 0.005 0.000 0.257 85 G HA3 0.107 4.070 3.960 0.005 0.000 0.257 85 G C 1.085 176.087 174.900 0.169 0.000 1.244 85 G CA -0.623 44.574 45.100 0.163 0.000 0.916 85 G HN 0.282 nan 8.290 nan 0.000 0.564 86 L N -0.894 120.446 121.223 0.195 0.000 2.131 86 L HA -0.073 4.270 4.340 0.005 0.000 0.210 86 L C 2.431 179.431 176.870 0.217 0.000 1.092 86 L CA 0.944 55.922 54.840 0.231 0.000 0.759 86 L CB -0.262 41.890 42.059 0.155 0.000 0.903 86 L HN 0.549 nan 8.230 nan 0.000 0.435 87 F N 0.430 120.365 119.950 -0.025 0.000 2.270 87 F HA -0.113 4.417 4.527 0.004 0.000 0.295 87 F C 2.373 178.094 175.800 -0.130 0.000 1.087 87 F CA 1.494 59.442 58.000 -0.086 0.000 1.365 87 F CB 0.048 38.969 39.000 -0.132 0.000 1.056 87 F HN 0.013 nan 8.300 nan 0.000 0.506 88 T N -1.956 112.663 114.554 0.108 0.000 3.176 88 T HA 0.260 4.613 4.350 0.005 0.000 0.263 88 T C 0.370 174.945 174.700 -0.208 0.000 1.021 88 T CA 0.115 62.169 62.100 -0.077 0.000 0.905 88 T CB -0.819 67.973 68.868 -0.127 0.000 1.057 88 T HN 0.148 nan 8.240 nan 0.000 0.558 89 S N -0.004 115.624 115.700 -0.121 0.000 2.608 89 S HA 0.648 5.121 4.470 0.005 0.000 0.291 89 S C -0.458 174.023 174.600 -0.199 0.000 1.146 89 S CA -1.214 56.929 58.200 -0.095 0.000 1.043 89 S CB 0.649 63.935 63.200 0.144 0.000 1.037 89 S HN 0.503 nan 8.310 nan 0.000 0.520 90 W N 1.121 122.393 121.300 -0.046 0.000 2.137 90 W HA 0.246 4.909 4.660 0.005 0.000 0.344 90 W C 1.694 178.089 176.519 -0.206 0.000 1.286 90 W CA -0.283 56.997 57.345 -0.109 0.000 1.240 90 W CB 0.016 29.452 29.460 -0.039 0.000 1.141 90 W HN 0.726 nan 8.180 nan 0.000 0.579 91 T N 0.644 115.094 114.554 -0.174 0.000 2.833 91 T HA -0.218 4.134 4.350 0.005 0.000 0.269 91 T C 1.093 175.624 174.700 -0.282 0.000 1.054 91 T CA 1.363 63.102 62.100 -0.602 0.000 1.135 91 T CB -0.289 68.086 68.868 -0.823 0.000 0.869 91 T HN 0.385 nan 8.240 nan 0.000 0.466 92 H N 0.739 119.880 119.070 0.119 0.000 2.551 92 H HA 0.325 4.884 4.556 0.005 0.000 0.271 92 H C 0.678 176.107 175.328 0.169 0.000 0.984 92 H CA -0.064 56.062 56.048 0.131 0.000 1.164 92 H CB 0.090 29.892 29.762 0.065 0.000 1.437 92 H HN 0.490 nan 8.280 nan 0.000 0.550 93 E N 1.741 122.122 120.200 0.302 0.000 2.373 93 E HA -0.022 4.331 4.350 0.005 0.000 0.267 93 E C 1.284 178.040 176.600 0.260 0.000 1.032 93 E CA -0.147 56.416 56.400 0.271 0.000 0.889 93 E CB 1.483 31.359 29.700 0.293 0.000 0.984 93 E HN 0.194 nan 8.360 nan 0.000 0.425 94 K N 3.140 123.658 120.400 0.197 0.000 2.059 94 K HA -0.264 4.058 4.320 0.005 0.000 0.212 94 K C 1.114 177.821 176.600 0.178 0.000 1.050 94 K CA 1.630 58.019 56.287 0.170 0.000 0.927 94 K CB 0.060 32.637 32.500 0.130 0.000 0.714 94 K HN 0.403 nan 8.250 nan 0.000 0.447 95 N N -0.355 118.455 118.700 0.184 0.000 2.512 95 N HA -0.129 4.614 4.740 0.005 0.000 0.183 95 N C 1.171 176.781 175.510 0.166 0.000 1.073 95 N CA 0.702 53.849 53.050 0.163 0.000 0.911 95 N CB -0.163 38.423 38.487 0.165 0.000 0.964 95 N HN 0.366 nan 8.380 nan 0.000 0.447 96 W N 1.334 122.698 121.300 0.107 0.000 2.381 96 W HA -0.164 4.499 4.660 0.005 0.000 0.321 96 W C 2.500 179.090 176.519 0.118 0.000 1.196 96 W CA 1.041 58.441 57.345 0.091 0.000 1.304 96 W CB -0.827 28.657 29.460 0.040 0.000 1.166 96 W HN -0.036 nan 8.180 nan 0.000 0.473 97 C N 1.009 120.400 119.300 0.150 0.000 2.413 97 C HA -0.172 4.291 4.460 0.005 0.000 0.276 97 C C 2.815 177.751 174.990 -0.091 0.000 1.248 97 C CA 1.735 60.735 59.018 -0.031 0.000 1.742 97 C CB -1.336 26.544 27.740 0.233 0.000 2.017 97 C HN 0.389 nan 8.230 nan 0.000 0.481 98 K N 0.192 120.590 120.400 -0.003 0.000 2.009 98 K HA -0.158 4.165 4.320 0.005 0.000 0.210 98 K C 2.081 178.660 176.600 -0.035 0.000 1.049 98 K CA 1.784 58.076 56.287 0.007 0.000 0.929 98 K CB -0.293 32.238 32.500 0.052 0.000 0.714 98 K HN 0.485 nan 8.250 nan 0.000 0.440 99 A N -0.151 122.633 122.820 -0.060 0.000 1.968 99 A HA -0.171 4.152 4.320 0.005 0.000 0.217 99 A C 1.856 179.375 177.584 -0.109 0.000 1.169 99 A CA 1.682 53.697 52.037 -0.037 0.000 0.638 99 A CB -0.695 18.326 19.000 0.035 0.000 0.812 99 A HN 0.565 nan 8.150 nan 0.000 0.446 100 H N 0.465 119.275 119.070 -0.433 0.000 2.326 100 H HA -0.083 4.476 4.556 0.005 0.000 0.301 100 H C 1.933 177.117 175.328 -0.241 0.000 1.081 100 H CA 2.017 57.772 56.048 -0.489 0.000 1.334 100 H CB -0.072 28.999 29.762 -1.153 0.000 1.385 100 H HN 0.379 nan 8.280 nan 0.000 0.504 101 N N 0.428 119.017 118.700 -0.185 0.000 2.120 101 N HA -0.127 4.616 4.740 0.005 0.000 0.188 101 N C 2.104 177.547 175.510 -0.111 0.000 1.024 101 N CA 1.501 54.477 53.050 -0.125 0.000 0.852 101 N CB -0.204 38.275 38.487 -0.014 0.000 1.003 101 N HN 0.457 nan 8.380 nan 0.000 0.424 102 I N 0.116 120.644 120.570 -0.070 0.000 2.226 102 I HA -0.203 3.970 4.170 0.005 0.000 0.245 102 I C 1.292 177.387 176.117 -0.036 0.000 1.100 102 I CA 0.856 62.142 61.300 -0.024 0.000 1.374 102 I CB 0.071 38.077 38.000 0.010 0.000 1.057 102 I HN 0.052 nan 8.210 nan 0.000 0.413 103 L N -0.753 120.437 121.223 -0.056 0.000 2.513 103 L HA 0.052 4.394 4.340 0.005 0.000 0.222 103 L C 1.946 178.820 176.870 0.008 0.000 1.096 103 L CA 0.853 55.677 54.840 -0.026 0.000 0.857 103 L CB -0.824 41.278 42.059 0.072 0.000 1.026 103 L HN 0.139 nan 8.230 nan 0.000 0.469 104 L N 1.391 122.550 121.223 -0.107 0.000 2.051 104 L HA -0.155 4.188 4.340 0.005 0.000 0.214 104 L C -0.602 176.265 176.870 -0.005 0.000 1.076 104 L CA 2.265 57.053 54.840 -0.087 0.000 0.758 104 L CB -1.428 40.440 42.059 -0.318 0.000 0.890 104 L HN 0.170 nan 8.230 nan 0.000 0.433 105 P HA -0.042 nan 4.420 nan 0.000 0.230 105 P C 1.488 178.634 177.300 -0.258 0.000 1.158 105 P CA 1.045 64.065 63.100 -0.133 0.000 0.769 105 P CB -0.012 31.609 31.700 -0.131 0.000 0.807 106 S N -1.639 113.844 115.700 -0.361 0.000 2.603 106 S HA 0.056 4.529 4.470 0.005 0.000 0.229 106 S C 0.463 174.690 174.600 -0.621 0.000 0.972 106 S CA 0.702 58.545 58.200 -0.595 0.000 0.935 106 S CB -0.713 62.057 63.200 -0.716 0.000 0.769 106 S HN 0.173 nan 8.310 nan 0.000 0.536 107 F N 1.300 121.258 119.950 0.013 0.000 2.814 107 F HA 0.279 4.809 4.527 0.005 0.000 0.326 107 F C 0.863 176.702 175.800 0.064 0.000 1.159 107 F CA -0.733 57.342 58.000 0.126 0.000 1.234 107 F CB 0.070 39.146 39.000 0.127 0.000 1.016 107 F HN -0.015 nan 8.300 nan 0.000 0.510 108 S N -0.782 114.961 115.700 0.072 0.000 2.652 108 S HA 0.189 4.662 4.470 0.005 0.000 0.270 108 S C 1.279 175.873 174.600 -0.010 0.000 1.243 108 S CA -0.721 57.493 58.200 0.024 0.000 0.999 108 S CB 1.303 64.479 63.200 -0.039 0.000 0.973 108 S HN 0.166 nan 8.310 nan 0.000 0.544 109 Q N 0.648 120.443 119.800 -0.008 0.000 2.096 109 Q HA -0.235 4.108 4.340 0.005 0.000 0.208 109 Q C 2.101 177.989 176.000 -0.187 0.000 0.993 109 Q CA 2.055 57.828 55.803 -0.051 0.000 0.862 109 Q CB -0.762 27.965 28.738 -0.019 0.000 0.915 109 Q HN 0.873 nan 8.270 nan 0.000 0.416 110 Q N 0.059 119.758 119.800 -0.168 0.000 2.096 110 Q HA -0.102 4.241 4.340 0.005 0.000 0.204 110 Q C 1.910 177.737 176.000 -0.288 0.000 0.982 110 Q CA 1.968 57.642 55.803 -0.213 0.000 0.850 110 Q CB -0.461 28.185 28.738 -0.153 0.000 0.901 110 Q HN 0.423 nan 8.270 nan 0.000 0.422 111 A N -0.544 122.096 122.820 -0.299 0.000 1.898 111 A HA -0.164 4.159 4.320 0.005 0.000 0.216 111 A C 1.907 179.104 177.584 -0.646 0.000 1.181 111 A CA 1.604 53.335 52.037 -0.509 0.000 0.620 111 A CB -0.445 18.273 19.000 -0.470 0.000 0.819 111 A HN 0.347 nan 8.150 nan 0.000 0.442 112 M N -0.093 119.340 119.600 -0.278 0.000 2.108 112 M HA -0.138 4.345 4.480 0.005 0.000 0.261 112 M C 1.869 178.031 176.300 -0.229 0.000 1.066 112 M CA 1.652 56.899 55.300 -0.088 0.000 1.107 112 M CB -1.246 31.381 32.600 0.044 0.000 1.356 112 M HN 0.392 nan 8.290 nan 0.000 0.406 113 K N -0.409 119.684 120.400 -0.513 0.000 2.147 113 K HA -0.074 4.249 4.320 0.005 0.000 0.205 113 K C 2.048 178.495 176.600 -0.255 0.000 1.049 113 K CA 1.254 57.188 56.287 -0.588 0.000 0.936 113 K CB -0.486 31.614 32.500 -0.667 0.000 0.722 113 K HN 0.494 nan 8.250 nan 0.000 0.446 114 G N -0.415 108.201 108.800 -0.308 0.000 2.464 114 G HA2 -0.180 3.783 3.960 0.005 0.000 0.217 114 G HA3 -0.180 3.783 3.960 0.005 0.000 0.217 114 G C 0.901 175.714 174.900 -0.145 0.000 1.138 114 G CA 0.386 45.332 45.100 -0.256 0.000 0.793 114 G HN 0.204 nan 8.290 nan 0.000 0.539 115 Y N -0.558 119.735 120.300 -0.012 0.000 2.475 115 Y HA 0.119 4.672 4.550 0.005 0.000 0.289 115 Y C 2.340 178.266 175.900 0.045 0.000 1.121 115 Y CA -0.068 58.041 58.100 0.016 0.000 1.257 115 Y CB -0.825 37.637 38.460 0.003 0.000 1.026 115 Y HN 0.396 nan 8.280 nan 0.000 0.555 116 H N 0.348 119.505 119.070 0.146 0.000 2.321 116 H HA -0.237 4.322 4.556 0.005 0.000 0.295 116 H C 2.290 177.707 175.328 0.148 0.000 1.102 116 H CA 2.123 58.288 56.048 0.195 0.000 1.266 116 H CB -0.101 29.820 29.762 0.264 0.000 1.363 116 H HN 0.242 nan 8.280 nan 0.000 0.492 117 A N 0.341 123.268 122.820 0.178 0.000 1.908 117 A HA -0.211 4.111 4.320 0.005 0.000 0.218 117 A C 2.492 180.101 177.584 0.042 0.000 1.181 117 A CA 2.017 54.118 52.037 0.107 0.000 0.627 117 A CB -0.634 18.430 19.000 0.107 0.000 0.818 117 A HN 0.562 nan 8.150 nan 0.000 0.445 118 M N -1.414 118.228 119.600 0.069 0.000 2.254 118 M HA -0.027 4.456 4.480 0.005 0.000 0.265 118 M C 2.291 178.618 176.300 0.045 0.000 1.066 118 M CA 1.148 56.491 55.300 0.072 0.000 1.123 118 M CB -0.392 32.278 32.600 0.116 0.000 1.388 118 M HN 0.406 nan 8.290 nan 0.000 0.425 119 M N -0.384 119.218 119.600 0.004 0.000 2.159 119 M HA -0.166 4.316 4.480 0.005 0.000 0.263 119 M C 2.105 178.355 176.300 -0.085 0.000 1.063 119 M CA 1.196 56.469 55.300 -0.046 0.000 1.110 119 M CB -0.464 32.072 32.600 -0.106 0.000 1.374 119 M HN 0.122 nan 8.290 nan 0.000 0.411 120 V N 0.283 120.114 119.914 -0.138 0.000 2.358 120 V HA -0.264 3.859 4.120 0.005 0.000 0.246 120 V C 2.163 178.229 176.094 -0.047 0.000 1.047 120 V CA 1.896 64.131 62.300 -0.108 0.000 1.035 120 V CB -0.760 31.008 31.823 -0.091 0.000 0.658 120 V HN 0.499 nan 8.190 nan 0.000 0.452 121 D N 0.639 121.031 120.400 -0.014 0.000 2.160 121 D HA -0.221 4.422 4.640 0.005 0.000 0.189 121 D C 2.034 178.333 176.300 -0.003 0.000 1.003 121 D CA 1.970 55.973 54.000 0.005 0.000 0.846 121 D CB -0.037 40.784 40.800 0.036 0.000 0.949 121 D HN 0.301 nan 8.370 nan 0.000 0.446 122 I N 1.225 121.813 120.570 0.029 0.000 2.315 122 I HA -0.153 4.020 4.170 0.005 0.000 0.248 122 I C 2.726 178.826 176.117 -0.029 0.000 1.117 122 I CA 0.886 62.224 61.300 0.064 0.000 1.404 122 I CB -1.723 36.364 38.000 0.146 0.000 1.071 122 I HN -0.008 nan 8.210 nan 0.000 0.419 123 A N 0.844 123.632 122.820 -0.053 0.000 1.902 123 A HA -0.127 4.196 4.320 0.005 0.000 0.217 123 A C 2.580 180.053 177.584 -0.186 0.000 1.181 123 A CA 1.623 53.595 52.037 -0.109 0.000 0.623 123 A CB -0.958 17.996 19.000 -0.077 0.000 0.818 123 A HN 0.232 nan 8.150 nan 0.000 0.443 124 V N 0.126 119.949 119.914 -0.152 0.000 2.332 124 V HA -0.358 3.765 4.120 0.005 0.000 0.248 124 V C 2.678 178.611 176.094 -0.268 0.000 1.055 124 V CA 2.362 64.557 62.300 -0.176 0.000 1.038 124 V CB -0.920 30.836 31.823 -0.111 0.000 0.651 124 V HN 0.652 nan 8.190 nan 0.000 0.450 125 Q N -0.909 118.701 119.800 -0.315 0.000 2.061 125 Q HA -0.260 4.083 4.340 0.005 0.000 0.204 125 Q C 2.298 177.733 176.000 -0.942 0.000 0.984 125 Q CA 1.947 57.428 55.803 -0.537 0.000 0.846 125 Q CB -0.387 28.068 28.738 -0.472 0.000 0.902 125 Q HN 0.545 nan 8.270 nan 0.000 0.421 126 L N 0.298 120.929 121.223 -0.986 0.000 2.012 126 L HA -0.171 4.172 4.340 0.005 0.000 0.210 126 L C 2.155 178.535 176.870 -0.815 0.000 1.073 126 L CA 1.559 55.778 54.840 -1.036 0.000 0.748 126 L CB -0.550 41.110 42.059 -0.665 0.000 0.891 126 L HN -0.016 nan 8.230 nan 0.000 0.431 127 V N -0.497 119.124 119.914 -0.489 0.000 2.343 127 V HA -0.316 3.806 4.120 0.005 0.000 0.247 127 V C 2.583 178.634 176.094 -0.071 0.000 1.051 127 V CA 2.000 64.189 62.300 -0.186 0.000 1.036 127 V CB -0.699 31.029 31.823 -0.160 0.000 0.654 127 V HN 0.557 nan 8.190 nan 0.000 0.451 128 Q N -0.155 119.528 119.800 -0.195 0.000 2.096 128 Q HA -0.288 4.055 4.340 0.005 0.000 0.204 128 Q C 2.377 178.322 176.000 -0.092 0.000 0.982 128 Q CA 2.049 57.773 55.803 -0.131 0.000 0.850 128 Q CB -0.268 28.369 28.738 -0.169 0.000 0.901 128 Q HN 0.601 nan 8.270 nan 0.000 0.422 129 K N -0.171 120.109 120.400 -0.201 0.000 2.032 129 K HA -0.200 4.123 4.320 0.005 0.000 0.209 129 K C 1.574 178.282 176.600 0.180 0.000 1.048 129 K CA 1.562 57.814 56.287 -0.059 0.000 0.927 129 K CB -0.037 32.399 32.500 -0.105 0.000 0.712 129 K HN 0.228 nan 8.250 nan 0.000 0.441 130 W N 1.728 122.970 121.300 -0.097 0.000 2.418 130 W HA -0.004 4.659 4.660 0.006 0.000 0.292 130 W C 2.009 178.562 176.519 0.057 0.000 1.213 130 W CA 0.243 57.500 57.345 -0.146 0.000 1.283 130 W CB -0.565 28.592 29.460 -0.505 0.000 1.119 130 W HN 0.164 nan 8.180 nan 0.000 0.542 131 E N 0.327 120.783 120.200 0.427 0.000 2.077 131 E HA -0.171 4.182 4.350 0.005 0.000 0.193 131 E C 1.826 178.514 176.600 0.146 0.000 0.989 131 E CA 1.167 57.746 56.400 0.299 0.000 0.800 131 E CB -0.445 29.344 29.700 0.149 0.000 0.746 131 E HN 0.344 nan 8.360 nan 0.000 0.452 132 R N 0.307 120.867 120.500 0.099 0.000 2.313 132 R HA 0.143 4.486 4.340 0.005 0.000 0.199 132 R C 0.578 176.898 176.300 0.033 0.000 0.958 132 R CA -0.118 56.009 56.100 0.045 0.000 1.047 132 R CB -0.045 30.264 30.300 0.014 0.000 0.955 132 R HN 0.050 nan 8.270 nan 0.000 0.481 133 L N 1.722 122.970 121.223 0.042 0.000 2.397 133 L HA 0.090 4.433 4.340 0.005 0.000 0.271 133 L C 0.375 177.238 176.870 -0.013 0.000 1.148 133 L CA -0.392 54.445 54.840 -0.004 0.000 0.825 133 L CB 0.399 42.430 42.059 -0.047 0.000 1.117 133 L HN 0.134 nan 8.230 nan 0.000 0.456 134 N N 1.305 119.988 118.700 -0.028 0.000 2.424 134 N HA 0.110 4.853 4.740 0.005 0.000 0.257 134 N C 0.822 176.309 175.510 -0.039 0.000 1.250 134 N CA 0.160 53.195 53.050 -0.026 0.000 0.946 134 N CB 1.144 39.616 38.487 -0.025 0.000 1.175 134 N HN 0.733 nan 8.380 nan 0.000 0.477 135 A N 0.888 123.689 122.820 -0.032 0.000 1.948 135 A HA -0.220 4.103 4.320 0.005 0.000 0.220 135 A C 1.546 179.101 177.584 -0.050 0.000 1.177 135 A CA 1.900 53.913 52.037 -0.040 0.000 0.636 135 A CB -0.527 18.456 19.000 -0.028 0.000 0.815 135 A HN 0.849 nan 8.150 nan 0.000 0.449 136 D N -0.058 120.319 120.400 -0.038 0.000 2.310 136 D HA -0.086 4.557 4.640 0.005 0.000 0.212 136 D C 0.566 176.845 176.300 -0.035 0.000 0.965 136 D CA 0.622 54.603 54.000 -0.031 0.000 0.879 136 D CB -0.190 40.600 40.800 -0.017 0.000 0.921 136 D HN 0.609 nan 8.370 nan 0.000 0.510 137 E N -0.035 120.125 120.200 -0.067 0.000 2.280 137 E HA 0.269 4.622 4.350 0.005 0.000 0.261 137 E C 0.300 176.829 176.600 -0.119 0.000 1.088 137 E CA -0.606 55.729 56.400 -0.108 0.000 0.915 137 E CB 0.954 30.570 29.700 -0.141 0.000 1.141 137 E HN 0.365 nan 8.360 nan 0.000 0.433 138 H N -1.064 117.895 119.070 -0.185 0.000 2.960 138 H HA 0.511 5.071 4.556 0.006 0.000 0.338 138 H C -1.003 174.169 175.328 -0.261 0.000 1.261 138 H CA -1.011 54.883 56.048 -0.257 0.000 1.136 138 H CB 0.559 30.193 29.762 -0.214 0.000 1.875 138 H HN 0.303 nan 8.280 nan 0.000 0.550 139 I N 1.269 121.714 120.570 -0.208 0.000 2.377 139 I HA 0.125 4.298 4.170 0.005 0.000 0.293 139 I C -0.065 175.956 176.117 -0.160 0.000 0.987 139 I CA -0.441 60.648 61.300 -0.351 0.000 1.185 139 I CB 1.664 39.191 38.000 -0.788 0.000 1.341 139 I HN 0.435 nan 8.210 nan 0.000 0.455 140 E N 5.278 125.413 120.200 -0.109 0.000 2.052 140 E HA 0.127 4.480 4.350 0.005 0.000 0.283 140 E C 0.625 177.160 176.600 -0.109 0.000 1.071 140 E CA -0.282 56.067 56.400 -0.084 0.000 0.851 140 E CB 1.441 31.123 29.700 -0.030 0.000 1.066 140 E HN 0.458 nan 8.360 nan 0.000 0.396 141 V N 5.457 125.221 119.914 -0.250 0.000 2.244 141 V HA -0.176 3.947 4.120 0.005 0.000 0.244 141 V C -0.985 175.098 176.094 -0.018 0.000 1.042 141 V CA 1.620 63.807 62.300 -0.188 0.000 1.006 141 V CB -1.141 30.385 31.823 -0.495 0.000 0.641 141 V HN 0.571 nan 8.190 nan 0.000 0.446 142 P HA -0.127 nan 4.420 nan 0.000 0.216 142 P C 1.407 178.711 177.300 0.007 0.000 1.150 142 P CA 1.305 64.395 63.100 -0.016 0.000 0.837 142 P CB 0.010 31.674 31.700 -0.061 0.000 0.786 143 E N -0.357 119.841 120.200 -0.003 0.000 2.051 143 E HA -0.169 4.184 4.350 0.005 0.000 0.192 143 E C 1.779 178.384 176.600 0.009 0.000 0.991 143 E CA 1.302 57.702 56.400 -0.000 0.000 0.799 143 E CB -0.946 28.750 29.700 -0.007 0.000 0.748 143 E HN 0.237 nan 8.360 nan 0.000 0.449 144 D N -0.632 119.815 120.400 0.078 0.000 2.183 144 D HA -0.074 4.569 4.640 0.005 0.000 0.203 144 D C 1.649 178.020 176.300 0.119 0.000 0.969 144 D CA 0.713 54.805 54.000 0.152 0.000 0.842 144 D CB 0.008 41.066 40.800 0.430 0.000 0.957 144 D HN 0.116 nan 8.370 nan 0.000 0.484 145 M N 0.095 119.767 119.600 0.120 0.000 2.229 145 M HA -0.055 4.428 4.480 0.005 0.000 0.264 145 M C 2.042 178.390 176.300 0.080 0.000 1.063 145 M CA 1.010 56.376 55.300 0.111 0.000 1.114 145 M CB -1.182 31.487 32.600 0.114 0.000 1.387 145 M HN -0.094 nan 8.290 nan 0.000 0.420 146 T N 0.221 114.805 114.554 0.051 0.000 2.857 146 T HA -0.051 4.302 4.350 0.005 0.000 0.266 146 T C 2.011 176.665 174.700 -0.077 0.000 1.048 146 T CA 0.942 63.078 62.100 0.061 0.000 1.139 146 T CB -0.054 68.853 68.868 0.064 0.000 0.874 146 T HN 0.357 nan 8.240 nan 0.000 0.455 147 R N 0.636 121.019 120.500 -0.195 0.000 2.083 147 R HA -0.017 4.326 4.340 0.005 0.000 0.237 147 R C 2.447 178.528 176.300 -0.365 0.000 1.137 147 R CA 1.029 56.853 56.100 -0.460 0.000 0.951 147 R CB -0.578 29.134 30.300 -0.980 0.000 0.851 147 R HN 0.260 nan 8.270 nan 0.000 0.434 148 L N 1.294 122.444 121.223 -0.121 0.000 1.994 148 L HA -0.156 4.186 4.340 0.005 0.000 0.208 148 L C 2.213 179.152 176.870 0.116 0.000 1.071 148 L CA 2.667 57.592 54.840 0.141 0.000 0.745 148 L CB -1.198 40.978 42.059 0.195 0.000 0.892 148 L HN 0.358 nan 8.230 nan 0.000 0.431 149 T N -1.863 112.760 114.554 0.115 0.000 2.812 149 T HA -0.187 4.165 4.350 0.005 0.000 0.264 149 T C 2.017 176.801 174.700 0.140 0.000 1.042 149 T CA 1.133 63.344 62.100 0.186 0.000 1.140 149 T CB -0.761 68.258 68.868 0.251 0.000 0.870 149 T HN 0.264 nan 8.240 nan 0.000 0.445 150 L N 2.018 123.192 121.223 -0.082 0.000 2.012 150 L HA -0.042 4.300 4.340 0.005 0.000 0.210 150 L C 1.879 178.637 176.870 -0.187 0.000 1.073 150 L CA 2.052 56.638 54.840 -0.424 0.000 0.748 150 L CB -0.943 40.595 42.059 -0.868 0.000 0.891 150 L HN 0.113 nan 8.230 nan 0.000 0.431 151 D N -1.248 119.128 120.400 -0.039 0.000 2.117 151 D HA -0.156 4.486 4.640 0.005 0.000 0.197 151 D C 2.109 178.546 176.300 0.229 0.000 0.987 151 D CA 1.781 55.883 54.000 0.170 0.000 0.829 151 D CB -0.296 40.612 40.800 0.180 0.000 0.961 151 D HN 0.372 nan 8.370 nan 0.000 0.460 152 T N 0.637 115.315 114.554 0.206 0.000 2.684 152 T HA -0.166 4.187 4.350 0.005 0.000 0.267 152 T C 1.942 176.832 174.700 0.316 0.000 1.036 152 T CA 0.685 62.931 62.100 0.243 0.000 1.148 152 T CB -0.297 68.712 68.868 0.235 0.000 0.863 152 T HN 0.065 nan 8.240 nan 0.000 0.436 153 I N 1.738 122.500 120.570 0.320 0.000 2.252 153 I HA 0.023 4.195 4.170 0.005 0.000 0.245 153 I C 2.514 178.857 176.117 0.377 0.000 1.102 153 I CA 1.193 62.667 61.300 0.290 0.000 1.385 153 I CB -1.054 37.091 38.000 0.241 0.000 1.064 153 I HN 0.252 nan 8.210 nan 0.000 0.414 154 G N 0.382 109.461 108.800 0.465 0.000 2.446 154 G HA2 -0.285 3.678 3.960 0.005 0.000 0.217 154 G HA3 -0.285 3.678 3.960 0.005 0.000 0.217 154 G C 1.632 176.785 174.900 0.422 0.000 1.168 154 G CA 1.269 46.741 45.100 0.620 0.000 0.771 154 G HN 0.434 nan 8.290 nan 0.000 0.551 155 L N 0.631 122.034 121.223 0.299 0.000 2.049 155 L HA 0.152 4.495 4.340 0.005 0.000 0.203 155 L C 3.001 179.962 176.870 0.153 0.000 1.074 155 L CA 2.213 57.171 54.840 0.196 0.000 0.749 155 L CB -0.633 41.523 42.059 0.162 0.000 0.907 155 L HN 0.159 nan 8.230 nan 0.000 0.439 156 S N -0.241 115.552 115.700 0.154 0.000 2.383 156 S HA -0.122 4.351 4.470 0.005 0.000 0.229 156 S C 1.733 176.309 174.600 -0.040 0.000 1.030 156 S CA 1.296 59.567 58.200 0.118 0.000 1.002 156 S CB -0.813 62.453 63.200 0.109 0.000 0.829 156 S HN 0.700 nan 8.310 nan 0.000 0.467 157 G N -0.892 107.781 108.800 -0.211 0.000 2.608 157 G HA2 0.189 4.152 3.960 0.005 0.000 0.210 157 G HA3 0.189 4.152 3.960 0.005 0.000 0.210 157 G C 0.662 175.009 174.900 -0.922 0.000 1.139 157 G CA 0.027 44.697 45.100 -0.717 0.000 0.812 157 G HN 0.531 nan 8.290 nan 0.000 0.529 158 F N -0.599 119.378 119.950 0.044 0.000 2.838 158 F HA 0.366 4.896 4.527 0.005 0.000 0.329 158 F C 0.831 176.671 175.800 0.067 0.000 1.116 158 F CA -1.164 56.856 58.000 0.034 0.000 1.155 158 F CB 0.058 39.060 39.000 0.004 0.000 1.106 158 F HN -0.031 nan 8.300 nan 0.000 0.538 159 N N 1.418 120.219 118.700 0.167 0.000 2.708 159 N HA -0.317 4.426 4.740 0.005 0.000 0.251 159 N C -1.030 174.572 175.510 0.154 0.000 1.017 159 N CA 0.601 53.728 53.050 0.129 0.000 0.742 159 N CB -1.306 37.231 38.487 0.083 0.000 0.943 159 N HN 0.551 nan 8.380 nan 0.000 0.539 160 Y N -0.124 120.193 120.300 0.029 0.000 2.409 160 Y HA 0.540 5.093 4.550 0.005 0.000 0.343 160 Y C -0.048 175.775 175.900 -0.128 0.000 0.973 160 Y CA -1.049 56.991 58.100 -0.100 0.000 1.064 160 Y CB 1.097 39.430 38.460 -0.212 0.000 1.207 160 Y HN 0.000 nan 8.280 nan 0.000 0.452 161 R N 6.103 126.167 120.500 -0.727 0.000 2.246 161 R HA 0.217 4.560 4.340 0.005 0.000 0.332 161 R C -0.237 175.771 176.300 -0.486 0.000 0.974 161 R CA -0.368 55.500 56.100 -0.387 0.000 0.837 161 R CB 0.524 30.675 30.300 -0.248 0.000 1.145 161 R HN 0.796 nan 8.270 nan 0.000 0.467 162 F N 1.310 121.220 119.950 -0.066 0.000 2.407 162 F HA -0.064 4.466 4.527 0.005 0.000 0.299 162 F C 0.794 176.673 175.800 0.133 0.000 1.097 162 F CA 0.354 58.368 58.000 0.024 0.000 1.422 162 F CB 0.072 38.973 39.000 -0.165 0.000 1.067 162 F HN 0.528 nan 8.300 nan 0.000 0.539 163 N N 0.298 119.156 118.700 0.264 0.000 2.725 163 N HA -0.202 4.541 4.740 0.005 0.000 0.251 163 N C 1.018 176.752 175.510 0.373 0.000 1.031 163 N CA 0.822 54.070 53.050 0.330 0.000 0.720 163 N CB -1.317 37.258 38.487 0.146 0.000 0.930 163 N HN 0.157 nan 8.380 nan 0.000 0.543 164 S N -0.981 114.862 115.700 0.238 0.000 2.423 164 S HA 0.010 4.483 4.470 0.005 0.000 0.231 164 S C 1.306 175.850 174.600 -0.093 0.000 1.014 164 S CA 0.548 58.775 58.200 0.044 0.000 0.965 164 S CB -0.054 63.032 63.200 -0.191 0.000 0.785 164 S HN 0.438 nan 8.310 nan 0.000 0.495 165 F N -0.194 119.813 119.950 0.094 0.000 2.748 165 F HA 0.150 4.679 4.527 0.004 0.000 0.299 165 F C 0.751 176.439 175.800 -0.186 0.000 1.154 165 F CA 0.208 58.166 58.000 -0.070 0.000 1.446 165 F CB -0.318 38.581 39.000 -0.167 0.000 1.112 165 F HN 0.226 nan 8.300 nan 0.000 0.584 166 Y N 0.003 120.401 120.300 0.163 0.000 2.583 166 Y HA 0.312 4.865 4.550 0.005 0.000 0.294 166 Y C 0.128 176.065 175.900 0.061 0.000 1.170 166 Y CA -0.284 57.877 58.100 0.102 0.000 1.265 166 Y CB -0.184 38.323 38.460 0.079 0.000 1.119 166 Y HN -0.216 nan 8.280 nan 0.000 0.522 167 R N -0.817 119.765 120.500 0.135 0.000 2.574 167 R HA 0.173 4.516 4.340 0.005 0.000 0.288 167 R C -0.265 176.058 176.300 0.037 0.000 1.004 167 R CA -0.542 55.603 56.100 0.075 0.000 0.895 167 R CB 1.418 31.753 30.300 0.058 0.000 1.191 167 R HN -0.018 nan 8.270 nan 0.000 0.444 168 D N 0.584 120.999 120.400 0.026 0.000 2.277 168 D HA -0.057 4.586 4.640 0.005 0.000 0.208 168 D C -0.010 176.291 176.300 0.002 0.000 0.962 168 D CA 1.399 55.407 54.000 0.013 0.000 0.865 168 D CB 0.680 41.485 40.800 0.008 0.000 0.939 168 D HN 0.221 nan 8.370 nan 0.000 0.510 169 Q N -0.027 119.774 119.800 0.001 0.000 2.333 169 Q HA 0.446 4.789 4.340 0.005 0.000 0.266 169 Q C -2.357 173.642 176.000 -0.002 0.000 1.053 169 Q CA -2.223 53.578 55.803 -0.004 0.000 0.890 169 Q CB 0.695 29.429 28.738 -0.006 0.000 1.337 169 Q HN 0.010 nan 8.270 nan 0.000 0.474 170 P HA -0.022 nan 4.420 nan 0.000 0.269 170 P C -0.294 177.038 177.300 0.052 0.000 1.209 170 P CA 0.026 63.137 63.100 0.018 0.000 0.776 170 P CB 0.313 32.022 31.700 0.015 0.000 0.876 171 H N 5.249 124.315 119.070 -0.007 0.000 3.001 171 H HA -0.025 4.534 4.556 0.005 0.000 0.334 171 H C -1.199 174.169 175.328 0.066 0.000 1.034 171 H CA -0.896 55.181 56.048 0.049 0.000 1.420 171 H CB 0.482 30.281 29.762 0.061 0.000 1.405 171 H HN 0.283 nan 8.280 nan 0.000 0.593 172 P HA -0.199 nan 4.420 nan 0.000 0.220 172 P C 1.518 178.954 177.300 0.228 0.000 1.144 172 P CA 1.035 64.181 63.100 0.077 0.000 0.800 172 P CB -0.201 31.493 31.700 -0.011 0.000 0.772 173 F N 0.700 120.897 119.950 0.412 0.000 2.146 173 F HA -0.142 4.388 4.527 0.005 0.000 0.298 173 F C 2.094 177.899 175.800 0.009 0.000 1.096 173 F CA 1.198 59.296 58.000 0.163 0.000 1.275 173 F CB -0.458 38.594 39.000 0.087 0.000 1.008 173 F HN -0.293 nan 8.300 nan 0.000 0.480 174 I N 0.176 120.825 120.570 0.130 0.000 2.202 174 I HA -0.246 3.927 4.170 0.005 0.000 0.242 174 I C 2.331 178.408 176.117 -0.066 0.000 1.091 174 I CA 1.612 62.911 61.300 -0.001 0.000 1.368 174 I CB -1.837 36.185 38.000 0.037 0.000 1.058 174 I HN 0.147 nan 8.210 nan 0.000 0.410 175 T N 0.641 115.177 114.554 -0.030 0.000 2.759 175 T HA -0.130 4.223 4.350 0.005 0.000 0.269 175 T C 2.136 176.773 174.700 -0.105 0.000 1.042 175 T CA 1.800 63.870 62.100 -0.050 0.000 1.140 175 T CB -0.108 68.745 68.868 -0.025 0.000 0.864 175 T HN 0.263 nan 8.240 nan 0.000 0.455 176 S N 0.672 116.272 115.700 -0.168 0.000 2.395 176 S HA 0.125 4.598 4.470 0.005 0.000 0.225 176 S C 1.971 176.366 174.600 -0.341 0.000 1.027 176 S CA 0.585 58.641 58.200 -0.239 0.000 0.965 176 S CB -0.270 62.772 63.200 -0.265 0.000 0.812 176 S HN 0.451 nan 8.310 nan 0.000 0.482 177 M N 1.425 120.762 119.600 -0.438 0.000 2.086 177 M HA -0.104 4.379 4.480 0.005 0.000 0.261 177 M C 1.873 178.047 176.300 -0.210 0.000 1.067 177 M CA 1.642 56.683 55.300 -0.431 0.000 1.116 177 M CB -0.343 31.997 32.600 -0.434 0.000 1.348 177 M HN 0.152 nan 8.290 nan 0.000 0.407 178 V N 0.708 120.544 119.914 -0.130 0.000 2.343 178 V HA -0.263 3.860 4.120 0.005 0.000 0.247 178 V C 2.490 178.559 176.094 -0.042 0.000 1.051 178 V CA 1.851 64.116 62.300 -0.057 0.000 1.036 178 V CB -0.873 30.929 31.823 -0.035 0.000 0.654 178 V HN 0.501 nan 8.190 nan 0.000 0.451 179 R N -0.274 120.190 120.500 -0.060 0.000 2.073 179 R HA -0.130 4.213 4.340 0.005 0.000 0.234 179 R C 2.467 178.785 176.300 0.028 0.000 1.134 179 R CA 1.497 57.584 56.100 -0.022 0.000 0.952 179 R CB -0.600 29.680 30.300 -0.032 0.000 0.850 179 R HN 0.536 nan 8.270 nan 0.000 0.433 180 A N 1.338 124.144 122.820 -0.022 0.000 1.865 180 A HA -0.176 4.147 4.320 0.005 0.000 0.217 180 A C 2.209 179.950 177.584 0.261 0.000 1.191 180 A CA 1.349 53.455 52.037 0.114 0.000 0.623 180 A CB -0.706 18.049 19.000 -0.408 0.000 0.826 180 A HN 0.212 nan 8.150 nan 0.000 0.444 181 L N -1.039 120.265 121.223 0.136 0.000 2.083 181 L HA -0.210 4.133 4.340 0.005 0.000 0.209 181 L C 2.321 179.248 176.870 0.095 0.000 1.083 181 L CA 1.820 56.757 54.840 0.162 0.000 0.752 181 L CB -0.657 41.458 42.059 0.093 0.000 0.899 181 L HN 0.427 nan 8.230 nan 0.000 0.433 182 D N -0.235 120.195 120.400 0.051 0.000 2.144 182 D HA -0.235 4.408 4.640 0.005 0.000 0.199 182 D C 2.083 178.377 176.300 -0.010 0.000 0.984 182 D CA 0.909 54.919 54.000 0.017 0.000 0.834 182 D CB 0.226 41.029 40.800 0.005 0.000 0.955 182 D HN 0.201 nan 8.370 nan 0.000 0.465 183 E N 0.182 120.375 120.200 -0.011 0.000 2.110 183 E HA -0.107 4.246 4.350 0.005 0.000 0.193 183 E C 1.783 178.239 176.600 -0.241 0.000 0.988 183 E CA 1.377 57.698 56.400 -0.131 0.000 0.804 183 E CB -0.404 29.222 29.700 -0.123 0.000 0.745 183 E HN 0.253 nan 8.360 nan 0.000 0.458 184 A N 0.693 123.449 122.820 -0.107 0.000 1.902 184 A HA -0.164 4.159 4.320 0.005 0.000 0.217 184 A C 2.366 179.968 177.584 0.031 0.000 1.181 184 A CA 1.798 53.811 52.037 -0.040 0.000 0.623 184 A CB -0.685 18.427 19.000 0.186 0.000 0.818 184 A HN 0.473 nan 8.150 nan 0.000 0.443 185 M N -0.580 119.037 119.600 0.029 0.000 2.296 185 M HA -0.153 4.330 4.480 0.005 0.000 0.265 185 M C 1.494 177.785 176.300 -0.014 0.000 1.064 185 M CA 1.582 56.901 55.300 0.032 0.000 1.109 185 M CB -0.238 32.377 32.600 0.026 0.000 1.396 185 M HN 0.400 nan 8.290 nan 0.000 0.430 186 N N 0.659 119.310 118.700 -0.081 0.000 2.135 186 N HA -0.094 4.649 4.740 0.005 0.000 0.186 186 N C 1.443 176.834 175.510 -0.199 0.000 1.027 186 N CA 1.183 54.159 53.050 -0.123 0.000 0.849 186 N CB -0.261 38.142 38.487 -0.141 0.000 1.002 186 N HN 0.314 nan 8.380 nan 0.000 0.425 187 K N 0.329 120.531 120.400 -0.331 0.000 2.089 187 K HA -0.143 4.180 4.320 0.005 0.000 0.210 187 K C 1.719 178.237 176.600 -0.136 0.000 1.048 187 K CA 0.815 56.828 56.287 -0.457 0.000 0.926 187 K CB -0.226 31.639 32.500 -1.058 0.000 0.714 187 K HN 0.004 nan 8.250 nan 0.000 0.448 188 L N 1.059 122.332 121.223 0.083 0.000 1.997 188 L HA -0.266 4.077 4.340 0.005 0.000 0.216 188 L C 2.394 179.314 176.870 0.083 0.000 1.074 188 L CA 1.839 56.787 54.840 0.180 0.000 0.763 188 L CB -0.724 41.425 42.059 0.150 0.000 0.890 188 L HN 0.203 nan 8.230 nan 0.000 0.434 189 Q N -0.184 119.629 119.800 0.022 0.000 2.435 189 Q HA -0.020 4.323 4.340 0.005 0.000 0.207 189 Q C 0.395 176.388 176.000 -0.013 0.000 0.956 189 Q CA 0.563 56.377 55.803 0.018 0.000 0.917 189 Q CB 0.013 28.755 28.738 0.007 0.000 0.997 189 Q HN 0.337 nan 8.270 nan 0.000 0.497 190 R N 0.006 120.459 120.500 -0.078 0.000 2.343 190 R HA 0.250 4.593 4.340 0.005 0.000 0.326 190 R C 0.717 177.004 176.300 -0.021 0.000 1.055 190 R CA 0.388 56.427 56.100 -0.102 0.000 0.961 190 R CB 0.580 30.678 30.300 -0.338 0.000 0.978 190 R HN 0.139 nan 8.270 nan 0.000 0.443 191 A N 3.623 126.456 122.820 0.023 0.000 2.119 191 A HA -0.107 4.216 4.320 0.005 0.000 0.217 191 A C 0.565 178.177 177.584 0.048 0.000 1.153 191 A CA 0.742 52.801 52.037 0.037 0.000 0.692 191 A CB -0.058 18.964 19.000 0.036 0.000 0.799 191 A HN 0.785 nan 8.150 nan 0.000 0.458 192 N N -1.493 117.249 118.700 0.071 0.000 2.599 192 N HA 0.209 4.951 4.740 0.005 0.000 0.309 192 N C -2.481 173.107 175.510 0.129 0.000 1.743 192 N CA -1.388 51.724 53.050 0.102 0.000 0.918 192 N CB -0.053 38.506 38.487 0.120 0.000 1.339 192 N HN -0.027 nan 8.380 nan 0.000 0.493 193 P HA -0.179 nan 4.420 nan 0.000 0.218 193 P C 0.648 177.975 177.300 0.045 0.000 1.154 193 P CA 1.555 64.624 63.100 -0.052 0.000 0.872 193 P CB 0.257 31.927 31.700 -0.050 0.000 0.790 194 D N -1.655 118.791 120.400 0.078 0.000 2.342 194 D HA -0.011 4.632 4.640 0.005 0.000 0.221 194 D C -0.217 176.144 176.300 0.103 0.000 1.101 194 D CA -0.188 53.861 54.000 0.081 0.000 0.837 194 D CB -0.837 39.994 40.800 0.051 0.000 0.938 194 D HN 0.072 nan 8.370 nan 0.000 0.508 195 D N 0.107 120.597 120.400 0.150 0.000 2.487 195 D HA -0.024 4.619 4.640 0.005 0.000 0.243 195 D C -1.611 174.713 176.300 0.040 0.000 1.154 195 D CA -1.284 52.763 54.000 0.079 0.000 0.876 195 D CB 1.360 42.190 40.800 0.049 0.000 1.161 195 D HN -0.044 nan 8.370 nan 0.000 0.478 196 P HA -0.176 nan 4.420 nan 0.000 0.223 196 P C 0.672 177.939 177.300 -0.055 0.000 1.140 196 P CA 1.379 64.472 63.100 -0.012 0.000 0.783 196 P CB 0.083 31.774 31.700 -0.016 0.000 0.759 197 A N -1.708 121.023 122.820 -0.148 0.000 1.929 197 A HA -0.172 4.151 4.320 0.005 0.000 0.216 197 A C 1.445 178.900 177.584 -0.216 0.000 1.176 197 A CA 1.151 53.040 52.037 -0.248 0.000 0.628 197 A CB -1.531 17.210 19.000 -0.432 0.000 0.816 197 A HN 0.148 nan 8.150 nan 0.000 0.444 198 Y N 1.021 121.304 120.300 -0.029 0.000 2.502 198 Y HA 0.021 4.574 4.550 0.004 0.000 0.295 198 Y C 1.211 177.091 175.900 -0.034 0.000 1.193 198 Y CA -0.002 58.074 58.100 -0.041 0.000 1.295 198 Y CB -0.381 38.043 38.460 -0.060 0.000 1.059 198 Y HN 0.329 nan 8.280 nan 0.000 0.514 199 D N -0.052 120.403 120.400 0.090 0.000 2.219 199 D HA -0.162 4.481 4.640 0.005 0.000 0.205 199 D C 2.043 178.376 176.300 0.054 0.000 0.970 199 D CA 1.043 55.080 54.000 0.061 0.000 0.851 199 D CB 0.047 40.868 40.800 0.035 0.000 0.943 199 D HN 0.359 nan 8.370 nan 0.000 0.488 200 E N 0.831 121.059 120.200 0.046 0.000 2.072 200 E HA -0.116 4.237 4.350 0.005 0.000 0.191 200 E C 1.461 178.095 176.600 0.057 0.000 0.985 200 E CA 1.100 57.524 56.400 0.040 0.000 0.801 200 E CB -0.139 29.575 29.700 0.022 0.000 0.750 200 E HN 0.218 nan 8.360 nan 0.000 0.452 201 N N 0.023 118.769 118.700 0.076 0.000 2.166 201 N HA -0.125 4.617 4.740 0.005 0.000 0.186 201 N C 1.495 177.045 175.510 0.068 0.000 1.019 201 N CA 1.458 54.546 53.050 0.063 0.000 0.856 201 N CB 0.009 38.530 38.487 0.058 0.000 0.993 201 N HN 0.097 nan 8.380 nan 0.000 0.426 202 K N 0.386 120.827 120.400 0.069 0.000 2.062 202 K HA -0.030 4.293 4.320 0.005 0.000 0.205 202 K C 2.095 178.781 176.600 0.144 0.000 1.051 202 K CA 0.677 57.025 56.287 0.101 0.000 0.941 202 K CB -0.085 32.457 32.500 0.070 0.000 0.719 202 K HN 0.093 nan 8.250 nan 0.000 0.440 203 R N 1.382 121.937 120.500 0.093 0.000 2.083 203 R HA -0.217 4.126 4.340 0.005 0.000 0.237 203 R C 2.446 178.788 176.300 0.070 0.000 1.137 203 R CA 1.846 57.989 56.100 0.070 0.000 0.951 203 R CB -0.090 30.238 30.300 0.046 0.000 0.851 203 R HN 0.096 nan 8.270 nan 0.000 0.434 204 Q N -0.574 119.273 119.800 0.077 0.000 2.167 204 Q HA -0.162 4.181 4.340 0.005 0.000 0.202 204 Q C 1.671 177.724 176.000 0.088 0.000 0.970 204 Q CA 1.583 57.423 55.803 0.062 0.000 0.855 204 Q CB -0.369 28.401 28.738 0.055 0.000 0.911 204 Q HN 0.365 nan 8.270 nan 0.000 0.438 205 F N 0.626 120.558 119.950 -0.030 0.000 2.102 205 F HA -0.192 4.338 4.527 0.005 0.000 0.298 205 F C 1.996 177.780 175.800 -0.027 0.000 1.105 205 F CA 1.705 59.684 58.000 -0.035 0.000 1.239 205 F CB -0.226 38.762 39.000 -0.019 0.000 0.991 205 F HN 0.147 nan 8.300 nan 0.000 0.474 206 Q N 0.273 120.067 119.800 -0.011 0.000 2.124 206 Q HA -0.232 4.111 4.340 0.005 0.000 0.202 206 Q C 2.254 178.186 176.000 -0.113 0.000 0.977 206 Q CA 1.703 57.452 55.803 -0.090 0.000 0.850 206 Q CB -0.710 28.035 28.738 0.012 0.000 0.901 206 Q HN 0.608 nan 8.270 nan 0.000 0.429 207 E N 0.609 120.768 120.200 -0.068 0.000 2.085 207 E HA -0.193 4.160 4.350 0.005 0.000 0.194 207 E C 1.268 177.795 176.600 -0.122 0.000 0.994 207 E CA 1.184 57.542 56.400 -0.069 0.000 0.801 207 E CB 0.210 29.888 29.700 -0.036 0.000 0.743 207 E HN 0.274 nan 8.360 nan 0.000 0.453 208 D N 0.120 120.414 120.400 -0.177 0.000 2.144 208 D HA -0.130 4.513 4.640 0.005 0.000 0.200 208 D C 2.009 178.093 176.300 -0.360 0.000 0.978 208 D CA 0.840 54.684 54.000 -0.261 0.000 0.833 208 D CB -0.089 40.541 40.800 -0.282 0.000 0.961 208 D HN 0.319 nan 8.370 nan 0.000 0.470 209 I N 0.644 120.967 120.570 -0.411 0.000 2.315 209 I HA -0.232 3.941 4.170 0.005 0.000 0.248 209 I C 2.339 178.350 176.117 -0.177 0.000 1.117 209 I CA 0.774 61.864 61.300 -0.350 0.000 1.404 209 I CB -0.049 37.757 38.000 -0.324 0.000 1.071 209 I HN -0.117 nan 8.210 nan 0.000 0.419 210 K N 1.220 121.538 120.400 -0.136 0.000 2.026 210 K HA -0.141 4.181 4.320 0.005 0.000 0.208 210 K C 1.944 178.508 176.600 -0.059 0.000 1.048 210 K CA 1.587 57.829 56.287 -0.074 0.000 0.929 210 K CB -0.485 31.982 32.500 -0.056 0.000 0.713 210 K HN 0.066 nan 8.250 nan 0.000 0.439 211 V N 1.060 120.927 119.914 -0.078 0.000 2.287 211 V HA -0.315 3.807 4.120 0.005 0.000 0.248 211 V C 2.357 178.455 176.094 0.007 0.000 1.053 211 V CA 2.308 64.585 62.300 -0.038 0.000 1.027 211 V CB -0.462 31.324 31.823 -0.062 0.000 0.646 211 V HN 0.395 nan 8.190 nan 0.000 0.447 212 M N -0.345 119.211 119.600 -0.073 0.000 2.175 212 M HA -0.117 4.366 4.480 0.005 0.000 0.264 212 M C 2.110 178.478 176.300 0.113 0.000 1.063 212 M CA 1.484 56.809 55.300 0.042 0.000 1.119 212 M CB -0.591 31.902 32.600 -0.178 0.000 1.377 212 M HN 0.364 nan 8.290 nan 0.000 0.415 213 N N 0.682 119.394 118.700 0.020 0.000 2.188 213 N HA -0.137 4.606 4.740 0.005 0.000 0.184 213 N C 1.170 176.677 175.510 -0.006 0.000 1.018 213 N CA 1.266 54.320 53.050 0.006 0.000 0.858 213 N CB -0.391 38.087 38.487 -0.015 0.000 0.989 213 N HN 0.313 nan 8.380 nan 0.000 0.426 214 D N 0.913 121.315 120.400 0.003 0.000 2.178 214 D HA -0.103 4.540 4.640 0.005 0.000 0.201 214 D C 2.066 178.359 176.300 -0.011 0.000 0.980 214 D CA 0.317 54.315 54.000 -0.002 0.000 0.842 214 D CB -0.151 40.655 40.800 0.010 0.000 0.948 214 D HN 0.183 nan 8.370 nan 0.000 0.472 215 L N 0.230 121.465 121.223 0.020 0.000 2.072 215 L HA -0.123 4.220 4.340 0.005 0.000 0.205 215 L C 2.218 178.958 176.870 -0.216 0.000 1.079 215 L CA 0.885 55.690 54.840 -0.057 0.000 0.752 215 L CB -0.051 42.055 42.059 0.079 0.000 0.906 215 L HN -0.157 nan 8.230 nan 0.000 0.436 216 V N 0.069 119.901 119.914 -0.136 0.000 2.332 216 V HA -0.325 3.798 4.120 0.005 0.000 0.248 216 V C 2.225 178.218 176.094 -0.169 0.000 1.055 216 V CA 1.992 64.181 62.300 -0.186 0.000 1.038 216 V CB -0.856 30.907 31.823 -0.101 0.000 0.651 216 V HN 0.495 nan 8.190 nan 0.000 0.450 217 D N 0.225 120.559 120.400 -0.109 0.000 2.133 217 D HA -0.211 4.432 4.640 0.005 0.000 0.192 217 D C 2.227 178.470 176.300 -0.095 0.000 1.001 217 D CA 1.554 55.504 54.000 -0.083 0.000 0.844 217 D CB -0.262 40.507 40.800 -0.052 0.000 0.944 217 D HN 0.450 nan 8.370 nan 0.000 0.447 218 K N 0.087 120.415 120.400 -0.121 0.000 2.097 218 K HA -0.056 4.267 4.320 0.005 0.000 0.206 218 K C 2.358 178.865 176.600 -0.154 0.000 1.049 218 K CA 0.587 56.813 56.287 -0.102 0.000 0.933 218 K CB -0.068 32.388 32.500 -0.074 0.000 0.717 218 K HN 0.171 nan 8.250 nan 0.000 0.442 219 I N 0.760 121.114 120.570 -0.360 0.000 2.226 219 I HA -0.283 3.890 4.170 0.005 0.000 0.245 219 I C 2.167 178.217 176.117 -0.111 0.000 1.100 219 I CA 1.249 62.341 61.300 -0.347 0.000 1.374 219 I CB -0.175 37.503 38.000 -0.536 0.000 1.057 219 I HN 0.110 nan 8.210 nan 0.000 0.413 220 I N 0.576 121.083 120.570 -0.104 0.000 2.202 220 I HA -0.270 3.903 4.170 0.005 0.000 0.242 220 I C 2.766 178.871 176.117 -0.019 0.000 1.091 220 I CA 1.391 62.666 61.300 -0.042 0.000 1.368 220 I CB -0.438 37.535 38.000 -0.045 0.000 1.058 220 I HN 0.159 nan 8.210 nan 0.000 0.410 221 A N 0.299 123.104 122.820 -0.026 0.000 1.902 221 A HA -0.245 4.078 4.320 0.005 0.000 0.217 221 A C 1.943 179.533 177.584 0.010 0.000 1.181 221 A CA 2.108 54.140 52.037 -0.008 0.000 0.623 221 A CB -0.601 18.393 19.000 -0.010 0.000 0.818 221 A HN 0.353 nan 8.150 nan 0.000 0.443 222 D N -0.984 119.433 120.400 0.028 0.000 2.178 222 D HA -0.110 4.533 4.640 0.005 0.000 0.202 222 D C 2.100 178.425 176.300 0.042 0.000 0.974 222 D CA 1.276 55.307 54.000 0.051 0.000 0.841 222 D CB -0.190 40.681 40.800 0.117 0.000 0.953 222 D HN 0.393 nan 8.370 nan 0.000 0.478 223 R N 1.616 122.141 120.500 0.041 0.000 2.057 223 R HA -0.018 4.325 4.340 0.005 0.000 0.229 223 R C 1.924 178.235 176.300 0.017 0.000 1.136 223 R CA 1.369 57.490 56.100 0.036 0.000 0.952 223 R CB -0.422 29.905 30.300 0.045 0.000 0.848 223 R HN -0.036 nan 8.270 nan 0.000 0.430 224 K N -0.460 119.947 120.400 0.011 0.000 2.059 224 K HA -0.142 4.181 4.320 0.005 0.000 0.212 224 K C 1.311 177.913 176.600 0.002 0.000 1.050 224 K CA 1.820 58.109 56.287 0.003 0.000 0.927 224 K CB -0.276 32.224 32.500 0.000 0.000 0.714 224 K HN 0.309 nan 8.250 nan 0.000 0.447 225 A N -0.023 122.800 122.820 0.004 0.000 2.278 225 A HA 0.033 4.356 4.320 0.005 0.000 0.212 225 A C 1.748 179.333 177.584 0.001 0.000 1.213 225 A CA 0.694 52.732 52.037 0.001 0.000 0.840 225 A CB -0.156 18.845 19.000 0.001 0.000 0.866 225 A HN 0.348 nan 8.150 nan 0.000 0.489 226 S N -0.391 115.312 115.700 0.003 0.000 2.354 226 S HA 0.128 4.601 4.470 0.005 0.000 0.219 226 S C 1.903 176.501 174.600 -0.003 0.000 1.035 226 S CA 2.624 60.825 58.200 0.003 0.000 1.037 226 S CB -0.375 62.829 63.200 0.007 0.000 0.956 226 S HN 1.749 nan 8.310 nan 0.000 0.428 227 G N 0.752 109.549 108.800 -0.005 0.000 2.579 227 G HA2 -0.305 3.657 3.960 0.005 0.000 0.222 227 G HA3 -0.305 3.657 3.960 0.005 0.000 0.222 227 G C 0.177 175.071 174.900 -0.009 0.000 1.201 227 G CA 0.568 45.663 45.100 -0.008 0.000 0.710 227 G HN 0.819 nan 8.290 nan 0.000 0.516 228 E N 0.954 121.149 120.200 -0.008 0.000 2.374 228 E HA 0.593 4.946 4.350 0.005 0.000 0.260 228 E C 0.197 176.791 176.600 -0.011 0.000 1.101 228 E CA -0.330 56.065 56.400 -0.009 0.000 0.907 228 E CB 0.537 30.233 29.700 -0.006 0.000 1.014 228 E HN 0.400 nan 8.360 nan 0.000 0.427 229 Q N 0.910 120.701 119.800 -0.015 0.000 2.241 229 Q HA 0.275 4.618 4.340 0.005 0.000 0.254 229 Q C -0.524 175.465 176.000 -0.018 0.000 0.917 229 Q CA 0.013 55.803 55.803 -0.022 0.000 0.919 229 Q CB 1.561 30.281 28.738 -0.030 0.000 1.237 229 Q HN 0.568 nan 8.270 nan 0.000 0.434 230 S N 1.912 117.601 115.700 -0.020 0.000 2.564 230 S HA 0.022 4.495 4.470 0.005 0.000 0.231 230 S C -0.467 174.123 174.600 -0.017 0.000 1.067 230 S CA 0.269 58.464 58.200 -0.008 0.000 0.908 230 S CB 0.231 63.435 63.200 0.007 0.000 0.809 230 S HN 0.972 nan 8.310 nan 0.000 0.491 231 D N 2.670 123.045 120.400 -0.042 0.000 2.740 231 D HA -0.144 4.499 4.640 0.005 0.000 0.231 231 D C -0.761 175.549 176.300 0.017 0.000 1.194 231 D CA 0.900 54.869 54.000 -0.052 0.000 0.673 231 D CB -0.996 39.770 40.800 -0.057 0.000 0.995 231 D HN 0.543 nan 8.370 nan 0.000 0.411 232 D N -1.196 119.230 120.400 0.044 0.000 2.727 232 D HA 0.280 4.923 4.640 0.005 0.000 0.264 232 D C 1.300 177.652 176.300 0.087 0.000 1.101 232 D CA -0.791 53.260 54.000 0.085 0.000 1.122 232 D CB -0.399 40.430 40.800 0.048 0.000 1.390 232 D HN 0.057 nan 8.370 nan 0.000 0.606 233 L N -0.281 120.876 121.223 -0.110 0.000 2.021 233 L HA -0.122 4.221 4.340 0.005 0.000 0.215 233 L C 1.991 178.724 176.870 -0.228 0.000 1.074 233 L CA 1.800 56.443 54.840 -0.328 0.000 0.760 233 L CB -1.030 40.598 42.059 -0.717 0.000 0.889 233 L HN 0.580 nan 8.230 nan 0.000 0.433 234 L N -1.427 119.642 121.223 -0.257 0.000 2.141 234 L HA -0.117 4.225 4.340 0.005 0.000 0.209 234 L C 2.249 179.122 176.870 0.006 0.000 1.094 234 L CA 2.194 57.013 54.840 -0.034 0.000 0.763 234 L CB -0.972 41.171 42.059 0.141 0.000 0.908 234 L HN 0.330 nan 8.230 nan 0.000 0.437 235 T N -0.889 113.652 114.554 -0.021 0.000 2.607 235 T HA -0.258 4.095 4.350 0.005 0.000 0.267 235 T C 1.708 176.337 174.700 -0.119 0.000 1.049 235 T CA 2.194 64.242 62.100 -0.086 0.000 1.162 235 T CB -0.581 68.186 68.868 -0.169 0.000 0.863 235 T HN 0.527 nan 8.240 nan 0.000 0.424 236 H N 0.456 119.478 119.070 -0.080 0.000 2.387 236 H HA 0.092 4.651 4.556 0.005 0.000 0.299 236 H C 2.308 177.606 175.328 -0.051 0.000 1.099 236 H CA 1.267 57.271 56.048 -0.074 0.000 1.315 236 H CB -0.361 29.339 29.762 -0.103 0.000 1.380 236 H HN 0.260 nan 8.280 nan 0.000 0.513 237 M N -0.344 119.296 119.600 0.067 0.000 2.108 237 M HA -0.163 4.320 4.480 0.005 0.000 0.261 237 M C 1.778 178.105 176.300 0.044 0.000 1.066 237 M CA 1.498 56.831 55.300 0.056 0.000 1.107 237 M CB -0.100 32.545 32.600 0.075 0.000 1.356 237 M HN 0.251 nan 8.290 nan 0.000 0.406 238 L N -0.712 120.525 121.223 0.023 0.000 2.209 238 L HA -0.104 4.239 4.340 0.005 0.000 0.207 238 L C 1.678 178.544 176.870 -0.007 0.000 1.094 238 L CA 0.670 55.516 54.840 0.011 0.000 0.790 238 L CB -0.294 41.767 42.059 0.004 0.000 0.932 238 L HN 0.365 nan 8.230 nan 0.000 0.447 239 N N -0.758 117.923 118.700 -0.030 0.000 2.317 239 N HA 0.077 4.819 4.740 0.005 0.000 0.199 239 N C 0.902 176.391 175.510 -0.035 0.000 1.145 239 N CA 0.322 53.345 53.050 -0.046 0.000 0.882 239 N CB 0.445 38.879 38.487 -0.088 0.000 1.113 239 N HN 0.106 nan 8.380 nan 0.000 0.486 240 G N 1.109 109.899 108.800 -0.018 0.000 2.491 240 G HA2 0.239 4.202 3.960 0.005 0.000 0.238 240 G HA3 0.239 4.202 3.960 0.005 0.000 0.238 240 G C -0.270 174.641 174.900 0.017 0.000 1.277 240 G CA 0.038 45.145 45.100 0.013 0.000 0.851 240 G HN 0.034 nan 8.290 nan 0.000 0.573 241 K N 0.734 121.143 120.400 0.016 0.000 2.324 241 K HA 0.191 4.514 4.320 0.005 0.000 0.253 241 K C -1.037 175.575 176.600 0.020 0.000 0.932 241 K CA -0.840 55.457 56.287 0.017 0.000 0.799 241 K CB 2.147 34.654 32.500 0.012 0.000 1.154 241 K HN 0.506 nan 8.250 nan 0.000 0.425 242 D N 3.344 123.758 120.400 0.023 0.000 2.401 242 D HA 0.043 4.686 4.640 0.005 0.000 0.254 242 D C -1.710 174.605 176.300 0.024 0.000 1.192 242 D CA -1.855 52.159 54.000 0.023 0.000 0.885 242 D CB 1.192 42.010 40.800 0.030 0.000 1.147 242 D HN 0.152 nan 8.370 nan 0.000 0.478 243 P HA -0.145 nan 4.420 nan 0.000 0.215 243 P C 0.550 177.868 177.300 0.029 0.000 1.157 243 P CA 1.286 64.400 63.100 0.024 0.000 0.874 243 P CB 0.202 31.916 31.700 0.024 0.000 0.790 244 E N -1.721 118.502 120.200 0.037 0.000 2.481 244 E HA -0.030 4.323 4.350 0.005 0.000 0.195 244 E C 1.214 177.840 176.600 0.043 0.000 1.047 244 E CA 1.239 57.664 56.400 0.043 0.000 0.867 244 E CB -0.292 29.441 29.700 0.055 0.000 0.858 244 E HN 0.383 nan 8.360 nan 0.000 0.513 245 T N -5.399 109.179 114.554 0.040 0.000 3.041 245 T HA 0.290 4.643 4.350 0.005 0.000 0.276 245 T C 1.585 176.305 174.700 0.033 0.000 0.948 245 T CA 0.250 62.374 62.100 0.040 0.000 0.885 245 T CB 0.759 69.656 68.868 0.048 0.000 1.175 245 T HN 0.142 nan 8.240 nan 0.000 0.529 246 G N 1.635 110.452 108.800 0.029 0.000 2.228 246 G HA2 -0.280 3.683 3.960 0.005 0.000 0.270 246 G HA3 -0.280 3.683 3.960 0.005 0.000 0.270 246 G C -0.172 174.742 174.900 0.024 0.000 0.976 246 G CA 0.639 45.753 45.100 0.024 0.000 0.636 246 G HN 0.715 nan 8.290 nan 0.000 0.542 247 E N 1.562 121.780 120.200 0.029 0.000 2.277 247 E HA 0.517 4.870 4.350 0.005 0.000 0.274 247 E C -2.176 174.443 176.600 0.030 0.000 1.022 247 E CA -1.865 54.553 56.400 0.031 0.000 0.853 247 E CB 1.850 31.573 29.700 0.038 0.000 1.086 247 E HN 0.274 nan 8.360 nan 0.000 0.397 248 P HA 0.181 nan 4.420 nan 0.000 0.281 248 P C -0.644 176.681 177.300 0.042 0.000 1.281 248 P CA -0.572 62.547 63.100 0.030 0.000 0.811 248 P CB 0.858 32.571 31.700 0.022 0.000 1.154 249 L N 1.169 122.421 121.223 0.048 0.000 2.380 249 L HA 0.184 4.527 4.340 0.005 0.000 0.273 249 L C 1.239 178.144 176.870 0.059 0.000 1.138 249 L CA -0.342 54.536 54.840 0.064 0.000 0.832 249 L CB -0.196 41.910 42.059 0.079 0.000 1.124 249 L HN 0.469 nan 8.230 nan 0.000 0.454 250 D N 0.723 121.163 120.400 0.066 0.000 2.377 250 D HA -0.007 4.636 4.640 0.005 0.000 0.245 250 D C 0.384 176.713 176.300 0.048 0.000 1.196 250 D CA -0.468 53.564 54.000 0.053 0.000 0.962 250 D CB 0.734 41.567 40.800 0.055 0.000 1.127 250 D HN 0.383 nan 8.370 nan 0.000 0.471 251 D N -0.385 120.033 120.400 0.028 0.000 2.144 251 D HA -0.174 4.469 4.640 0.005 0.000 0.199 251 D C 1.540 177.832 176.300 -0.014 0.000 0.984 251 D CA 1.101 55.107 54.000 0.009 0.000 0.834 251 D CB -0.088 40.711 40.800 -0.002 0.000 0.955 251 D HN 0.697 nan 8.370 nan 0.000 0.465 252 E N 0.299 120.493 120.200 -0.011 0.000 2.085 252 E HA -0.190 4.163 4.350 0.005 0.000 0.194 252 E C 1.902 178.471 176.600 -0.052 0.000 0.994 252 E CA 0.766 57.126 56.400 -0.067 0.000 0.801 252 E CB 0.012 29.717 29.700 0.008 0.000 0.743 252 E HN 0.194 nan 8.360 nan 0.000 0.453 253 N N 0.522 119.288 118.700 0.111 0.000 2.216 253 N HA -0.115 4.628 4.740 0.005 0.000 0.183 253 N C 2.098 177.722 175.510 0.189 0.000 1.017 253 N CA 0.642 53.833 53.050 0.235 0.000 0.861 253 N CB -0.025 38.589 38.487 0.212 0.000 0.986 253 N HN 0.200 nan 8.380 nan 0.000 0.428 254 I N 1.233 121.869 120.570 0.110 0.000 2.194 254 I HA -0.272 3.901 4.170 0.005 0.000 0.246 254 I C 2.426 178.596 176.117 0.088 0.000 1.093 254 I CA 1.144 62.507 61.300 0.105 0.000 1.355 254 I CB -0.217 37.823 38.000 0.066 0.000 1.046 254 I HN 0.144 nan 8.210 nan 0.000 0.413 255 R N -0.486 120.011 120.500 -0.005 0.000 2.120 255 R HA -0.172 4.170 4.340 0.005 0.000 0.234 255 R C 2.259 178.573 176.300 0.023 0.000 1.123 255 R CA 1.333 57.395 56.100 -0.064 0.000 0.975 255 R CB -0.312 29.872 30.300 -0.194 0.000 0.866 255 R HN 0.318 nan 8.270 nan 0.000 0.446 256 Y N 0.978 121.343 120.300 0.108 0.000 2.314 256 Y HA -0.097 4.456 4.550 0.005 0.000 0.293 256 Y C 2.509 178.514 175.900 0.174 0.000 1.129 256 Y CA 0.721 58.898 58.100 0.128 0.000 1.201 256 Y CB -0.192 38.337 38.460 0.114 0.000 0.999 256 Y HN -0.025 nan 8.280 nan 0.000 0.541 257 Q N -0.028 119.993 119.800 0.367 0.000 2.119 257 Q HA -0.110 4.233 4.340 0.005 0.000 0.201 257 Q C 2.400 178.693 176.000 0.488 0.000 0.972 257 Q CA 1.259 57.328 55.803 0.444 0.000 0.847 257 Q CB -0.401 28.584 28.738 0.412 0.000 0.903 257 Q HN 0.537 nan 8.270 nan 0.000 0.433 258 I N 0.352 121.083 120.570 0.268 0.000 2.163 258 I HA -0.253 3.920 4.170 0.005 0.000 0.240 258 I C 2.343 178.506 176.117 0.077 0.000 1.081 258 I CA 0.893 62.226 61.300 0.055 0.000 1.353 258 I CB -0.378 37.514 38.000 -0.180 0.000 1.054 258 I HN 0.090 nan 8.210 nan 0.000 0.407 259 I N 0.647 121.309 120.570 0.153 0.000 2.151 259 I HA -0.347 3.826 4.170 0.005 0.000 0.243 259 I C 2.613 178.893 176.117 0.271 0.000 1.080 259 I CA 1.856 63.306 61.300 0.250 0.000 1.339 259 I CB -0.724 37.465 38.000 0.315 0.000 1.039 259 I HN 0.294 nan 8.210 nan 0.000 0.409 260 T N 0.648 115.356 114.554 0.257 0.000 2.684 260 T HA -0.200 4.153 4.350 0.005 0.000 0.267 260 T C 1.619 176.372 174.700 0.089 0.000 1.036 260 T CA 1.736 63.920 62.100 0.140 0.000 1.148 260 T CB -0.387 68.546 68.868 0.108 0.000 0.863 260 T HN 0.170 nan 8.240 nan 0.000 0.436 261 F N 0.553 120.622 119.950 0.199 0.000 2.293 261 F HA 0.235 4.765 4.527 0.005 0.000 0.297 261 F C 2.054 177.981 175.800 0.211 0.000 1.089 261 F CA 0.348 58.483 58.000 0.226 0.000 1.377 261 F CB -0.405 38.816 39.000 0.367 0.000 1.051 261 F HN 0.061 nan 8.300 nan 0.000 0.511 262 L N -0.391 121.026 121.223 0.323 0.000 2.046 262 L HA -0.240 4.103 4.340 0.005 0.000 0.208 262 L C 2.214 179.292 176.870 0.347 0.000 1.077 262 L CA 1.369 56.333 54.840 0.206 0.000 0.747 262 L CB -0.564 41.474 42.059 -0.035 0.000 0.896 262 L HN 0.157 nan 8.230 nan 0.000 0.432 263 I N -0.492 120.267 120.570 0.316 0.000 2.188 263 I HA -0.160 4.013 4.170 0.005 0.000 0.237 263 I C 2.772 178.914 176.117 0.040 0.000 1.073 263 I CA 0.989 62.438 61.300 0.249 0.000 1.359 263 I CB -0.550 37.542 38.000 0.154 0.000 1.083 263 I HN 0.115 nan 8.210 nan 0.000 0.412 264 A N 1.012 123.801 122.820 -0.051 0.000 2.024 264 A HA -0.118 4.205 4.320 0.005 0.000 0.220 264 A C 2.212 179.788 177.584 -0.013 0.000 1.164 264 A CA 1.817 53.782 52.037 -0.120 0.000 0.643 264 A CB -1.299 17.599 19.000 -0.170 0.000 0.806 264 A HN 0.523 nan 8.150 nan 0.000 0.451 265 G N -1.849 107.002 108.800 0.083 0.000 2.848 265 G HA2 0.106 4.069 3.960 0.005 0.000 0.208 265 G HA3 0.106 4.069 3.960 0.005 0.000 0.208 265 G C 1.004 176.028 174.900 0.207 0.000 1.152 265 G CA 1.176 46.358 45.100 0.137 0.000 0.789 265 G HN 0.890 nan 8.290 nan 0.000 0.531 266 H N -1.599 117.527 119.070 0.094 0.000 2.636 266 H HA 0.079 4.638 4.556 0.005 0.000 0.202 266 H C 1.773 177.151 175.328 0.082 0.000 0.870 266 H CA 0.753 56.858 56.048 0.095 0.000 0.943 266 H CB -0.161 29.626 29.762 0.042 0.000 1.259 266 H HN 0.261 nan 8.280 nan 0.000 0.440 267 E N 2.504 122.070 120.200 -1.057 0.000 2.058 267 E HA -0.140 4.213 4.350 0.005 0.000 0.194 267 E C 2.032 178.510 176.600 -0.204 0.000 0.997 267 E CA 3.330 59.279 56.400 -0.751 0.000 0.801 267 E CB -0.312 29.024 29.700 -0.605 0.000 0.746 267 E HN 0.577 nan 8.360 nan 0.000 0.450 268 T N -2.846 111.646 114.554 -0.102 0.000 2.985 268 T HA -0.026 4.327 4.350 0.005 0.000 0.266 268 T C 1.910 176.667 174.700 0.095 0.000 1.076 268 T CA 1.267 63.380 62.100 0.022 0.000 1.135 268 T CB -0.568 68.326 68.868 0.043 0.000 0.890 268 T HN 0.082 nan 8.240 nan 0.000 0.480 269 T N 1.876 116.496 114.554 0.111 0.000 2.857 269 T HA -0.043 4.310 4.350 0.005 0.000 0.266 269 T C 2.268 177.063 174.700 0.157 0.000 1.048 269 T CA 1.264 63.468 62.100 0.174 0.000 1.139 269 T CB -0.498 68.504 68.868 0.222 0.000 0.874 269 T HN 0.500 nan 8.240 nan 0.000 0.455 270 S N 0.862 116.634 115.700 0.120 0.000 2.368 270 S HA -0.052 4.420 4.470 0.005 0.000 0.225 270 S C 2.407 177.063 174.600 0.093 0.000 1.030 270 S CA 1.677 59.944 58.200 0.112 0.000 0.999 270 S CB -0.871 62.391 63.200 0.105 0.000 0.844 270 S HN 0.576 nan 8.310 nan 0.000 0.459 271 G N 1.568 110.424 108.800 0.094 0.000 2.418 271 G HA2 -0.143 3.820 3.960 0.005 0.000 0.217 271 G HA3 -0.143 3.820 3.960 0.005 0.000 0.217 271 G C 1.401 176.462 174.900 0.270 0.000 1.158 271 G CA 1.118 46.294 45.100 0.127 0.000 0.771 271 G HN 0.531 nan 8.290 nan 0.000 0.545 272 L N 0.427 121.814 121.223 0.272 0.000 2.005 272 L HA 0.121 4.464 4.340 0.005 0.000 0.207 272 L C 2.675 179.720 176.870 0.292 0.000 1.072 272 L CA 1.442 56.474 54.840 0.319 0.000 0.744 272 L CB -0.626 41.578 42.059 0.242 0.000 0.895 272 L HN 0.194 nan 8.230 nan 0.000 0.433 273 L N -0.728 120.625 121.223 0.215 0.000 2.042 273 L HA -0.242 4.101 4.340 0.005 0.000 0.210 273 L C 2.523 179.503 176.870 0.183 0.000 1.076 273 L CA 1.584 56.536 54.840 0.187 0.000 0.749 273 L CB -0.660 41.492 42.059 0.156 0.000 0.893 273 L HN 0.309 nan 8.230 nan 0.000 0.432 274 S N -0.591 115.190 115.700 0.134 0.000 2.356 274 S HA -0.144 4.328 4.470 0.005 0.000 0.223 274 S C 1.759 176.378 174.600 0.032 0.000 1.032 274 S CA 1.314 59.562 58.200 0.080 0.000 1.005 274 S CB -0.374 62.770 63.200 -0.094 0.000 0.867 274 S HN 0.220 nan 8.310 nan 0.000 0.449 275 F N 1.942 121.947 119.950 0.091 0.000 2.171 275 F HA -0.019 4.510 4.527 0.003 0.000 0.300 275 F C 2.540 178.456 175.800 0.192 0.000 1.090 275 F CA 0.575 58.617 58.000 0.070 0.000 1.293 275 F CB -0.980 38.143 39.000 0.205 0.000 1.013 275 F HN 0.166 nan 8.300 nan 0.000 0.486 276 A N -0.143 122.929 122.820 0.420 0.000 1.858 276 A HA -0.186 4.137 4.320 0.005 0.000 0.216 276 A C 2.132 179.840 177.584 0.207 0.000 1.190 276 A CA 1.680 53.924 52.037 0.345 0.000 0.617 276 A CB -1.179 17.986 19.000 0.275 0.000 0.827 276 A HN 0.323 nan 8.150 nan 0.000 0.443 277 L N -1.451 119.877 121.223 0.175 0.000 2.083 277 L HA -0.138 4.205 4.340 0.005 0.000 0.209 277 L C 2.295 179.241 176.870 0.127 0.000 1.083 277 L CA 2.342 57.255 54.840 0.121 0.000 0.752 277 L CB -0.995 41.125 42.059 0.101 0.000 0.899 277 L HN 0.562 nan 8.230 nan 0.000 0.433 278 Y N -0.723 119.473 120.300 -0.173 0.000 2.128 278 Y HA -0.315 4.236 4.550 0.002 0.000 0.284 278 Y C 2.123 177.746 175.900 -0.461 0.000 1.154 278 Y CA 2.047 59.713 58.100 -0.724 0.000 1.149 278 Y CB -0.635 37.146 38.460 -1.132 0.000 0.976 278 Y HN 0.186 nan 8.280 nan 0.000 0.505 279 F N -0.062 119.646 119.950 -0.404 0.000 2.234 279 F HA -0.167 4.362 4.527 0.003 0.000 0.299 279 F C 2.263 177.705 175.800 -0.597 0.000 1.087 279 F CA 1.195 58.724 58.000 -0.786 0.000 1.340 279 F CB -0.774 37.347 39.000 -1.465 0.000 1.031 279 F HN 0.088 nan 8.300 nan 0.000 0.500 280 L N -0.180 120.967 121.223 -0.126 0.000 2.017 280 L HA -0.187 4.156 4.340 0.005 0.000 0.208 280 L C 2.534 179.401 176.870 -0.006 0.000 1.073 280 L CA 1.479 56.327 54.840 0.013 0.000 0.745 280 L CB -0.836 41.268 42.059 0.076 0.000 0.894 280 L HN 0.153 nan 8.230 nan 0.000 0.432 281 V N -3.509 116.372 119.914 -0.054 0.000 2.809 281 V HA -0.106 4.017 4.120 0.005 0.000 0.256 281 V C 2.057 178.102 176.094 -0.080 0.000 1.080 281 V CA 1.171 63.466 62.300 -0.007 0.000 1.102 281 V CB -0.564 31.311 31.823 0.085 0.000 0.705 281 V HN 0.306 nan 8.190 nan 0.000 0.475 282 K N 1.289 121.551 120.400 -0.231 0.000 2.444 282 K HA 0.220 4.543 4.320 0.005 0.000 0.193 282 K C 0.106 176.669 176.600 -0.061 0.000 1.024 282 K CA 0.203 56.363 56.287 -0.211 0.000 1.077 282 K CB -0.139 32.093 32.500 -0.447 0.000 0.833 282 K HN 0.596 nan 8.250 nan 0.000 0.517 283 N N 1.128 119.824 118.700 -0.006 0.000 2.727 283 N HA 0.141 4.884 4.740 0.005 0.000 0.252 283 N C -2.487 173.078 175.510 0.092 0.000 1.283 283 N CA -1.079 52.031 53.050 0.100 0.000 0.782 283 N CB 1.892 40.521 38.487 0.237 0.000 1.199 283 N HN -0.205 nan 8.380 nan 0.000 0.520 284 P HA -0.139 nan 4.420 nan 0.000 0.216 284 P C 1.166 178.426 177.300 -0.067 0.000 1.150 284 P CA 1.288 64.347 63.100 -0.067 0.000 0.837 284 P CB 0.219 31.814 31.700 -0.175 0.000 0.786 285 H N -1.321 117.816 119.070 0.112 0.000 2.389 285 H HA -0.010 4.549 4.556 0.004 0.000 0.299 285 H C 1.951 177.361 175.328 0.137 0.000 1.081 285 H CA 1.014 57.123 56.048 0.102 0.000 1.345 285 H CB -0.906 28.907 29.762 0.085 0.000 1.393 285 H HN 0.003 nan 8.280 nan 0.000 0.520 286 V N 1.491 121.594 119.914 0.315 0.000 2.358 286 V HA -0.208 3.914 4.120 0.005 0.000 0.246 286 V C 2.670 178.974 176.094 0.351 0.000 1.047 286 V CA 1.269 63.801 62.300 0.387 0.000 1.035 286 V CB -0.667 31.439 31.823 0.472 0.000 0.658 286 V HN 0.179 nan 8.190 nan 0.000 0.452 287 L N 0.440 121.815 121.223 0.254 0.000 1.994 287 L HA -0.228 4.114 4.340 0.005 0.000 0.208 287 L C 2.544 179.532 176.870 0.198 0.000 1.071 287 L CA 2.566 57.541 54.840 0.224 0.000 0.745 287 L CB -1.038 41.126 42.059 0.175 0.000 0.892 287 L HN 0.477 nan 8.230 nan 0.000 0.431 288 Q N -0.467 119.422 119.800 0.149 0.000 2.096 288 Q HA -0.314 4.029 4.340 0.005 0.000 0.204 288 Q C 2.366 178.417 176.000 0.086 0.000 0.982 288 Q CA 2.365 58.235 55.803 0.111 0.000 0.850 288 Q CB -0.217 28.577 28.738 0.093 0.000 0.901 288 Q HN 0.566 nan 8.270 nan 0.000 0.422 289 K N -0.418 120.022 120.400 0.068 0.000 2.057 289 K HA -0.121 4.202 4.320 0.005 0.000 0.207 289 K C 1.924 178.496 176.600 -0.046 0.000 1.049 289 K CA 1.220 57.452 56.287 -0.093 0.000 0.931 289 K CB -0.234 32.094 32.500 -0.287 0.000 0.714 289 K HN 0.329 nan 8.250 nan 0.000 0.440 290 A N 0.739 123.691 122.820 0.219 0.000 1.898 290 A HA -0.045 4.278 4.320 0.005 0.000 0.216 290 A C 2.305 180.015 177.584 0.210 0.000 1.181 290 A CA 1.677 53.924 52.037 0.350 0.000 0.620 290 A CB -0.826 18.416 19.000 0.402 0.000 0.819 290 A HN 0.433 nan 8.150 nan 0.000 0.442 291 A N -0.071 122.856 122.820 0.177 0.000 1.877 291 A HA -0.195 4.127 4.320 0.005 0.000 0.216 291 A C 1.882 179.519 177.584 0.087 0.000 1.186 291 A CA 1.777 53.900 52.037 0.143 0.000 0.620 291 A CB -0.631 18.456 19.000 0.144 0.000 0.822 291 A HN 0.611 nan 8.150 nan 0.000 0.443 292 E N -0.731 119.505 120.200 0.060 0.000 2.130 292 E HA -0.249 4.104 4.350 0.005 0.000 0.196 292 E C 2.064 178.681 176.600 0.027 0.000 0.998 292 E CA 1.460 57.876 56.400 0.027 0.000 0.806 292 E CB -0.112 29.589 29.700 0.002 0.000 0.738 292 E HN 0.820 nan 8.360 nan 0.000 0.459 293 E N 0.170 120.397 120.200 0.044 0.000 2.107 293 E HA -0.163 4.190 4.350 0.005 0.000 0.191 293 E C 2.025 178.664 176.600 0.066 0.000 0.982 293 E CA 0.808 57.244 56.400 0.059 0.000 0.809 293 E CB -0.026 29.738 29.700 0.107 0.000 0.756 293 E HN 0.233 nan 8.360 nan 0.000 0.459 294 A N 1.411 124.281 122.820 0.083 0.000 1.877 294 A HA -0.120 4.203 4.320 0.005 0.000 0.216 294 A C 2.422 180.024 177.584 0.030 0.000 1.186 294 A CA 1.886 53.965 52.037 0.070 0.000 0.620 294 A CB -0.864 18.195 19.000 0.097 0.000 0.822 294 A HN 0.409 nan 8.150 nan 0.000 0.443 295 A N -0.695 122.135 122.820 0.017 0.000 1.877 295 A HA -0.186 4.136 4.320 0.005 0.000 0.216 295 A C 2.309 179.890 177.584 -0.005 0.000 1.186 295 A CA 1.732 53.761 52.037 -0.012 0.000 0.620 295 A CB -0.536 18.456 19.000 -0.014 0.000 0.822 295 A HN 0.408 nan 8.150 nan 0.000 0.443 296 R N -0.236 120.269 120.500 0.008 0.000 2.081 296 R HA -0.081 4.262 4.340 0.005 0.000 0.235 296 R C 1.957 178.264 176.300 0.012 0.000 1.131 296 R CA 1.927 58.032 56.100 0.008 0.000 0.960 296 R CB -0.583 29.724 30.300 0.011 0.000 0.856 296 R HN 0.377 nan 8.270 nan 0.000 0.436 297 V N 0.787 120.713 119.914 0.020 0.000 2.599 297 V HA -0.023 4.100 4.120 0.005 0.000 0.245 297 V C 1.372 177.478 176.094 0.020 0.000 1.046 297 V CA 0.687 63.001 62.300 0.023 0.000 1.065 297 V CB -0.038 31.804 31.823 0.032 0.000 0.703 297 V HN 0.152 nan 8.190 nan 0.000 0.464 298 L N 1.867 123.100 121.223 0.017 0.000 2.422 298 L HA 0.152 4.495 4.340 0.005 0.000 0.256 298 L C 1.227 178.100 176.870 0.005 0.000 1.202 298 L CA -0.157 54.694 54.840 0.019 0.000 1.119 298 L CB 0.639 42.713 42.059 0.024 0.000 1.383 298 L HN 0.257 nan 8.230 nan 0.000 0.411 299 V N -3.325 116.595 119.914 0.011 0.000 2.878 299 V HA 0.099 4.221 4.120 0.005 0.000 0.250 299 V C 0.879 176.980 176.094 0.011 0.000 1.075 299 V CA 0.361 62.664 62.300 0.005 0.000 1.096 299 V CB -0.227 31.600 31.823 0.007 0.000 0.724 299 V HN 0.401 nan 8.190 nan 0.000 0.467 300 D N 1.607 122.022 120.400 0.024 0.000 2.411 300 D HA 0.297 4.940 4.640 0.005 0.000 0.251 300 D C -1.573 174.752 176.300 0.041 0.000 1.201 300 D CA -1.623 52.396 54.000 0.032 0.000 0.996 300 D CB 0.679 41.504 40.800 0.041 0.000 1.101 300 D HN 0.150 nan 8.370 nan 0.000 0.504 301 P HA -0.020 nan 4.420 nan 0.000 0.219 301 P C 0.246 177.594 177.300 0.080 0.000 1.154 301 P CA 0.674 63.808 63.100 0.058 0.000 0.826 301 P CB 0.254 31.979 31.700 0.042 0.000 0.795 302 V N -5.127 114.832 119.914 0.075 0.000 2.815 302 V HA 0.701 4.824 4.120 0.005 0.000 0.314 302 V C -2.976 173.186 176.094 0.112 0.000 1.064 302 V CA -3.134 59.221 62.300 0.091 0.000 0.952 302 V CB 1.300 33.171 31.823 0.079 0.000 1.020 302 V HN -0.265 nan 8.190 nan 0.000 0.439 303 P HA 0.325 nan 4.420 nan 0.000 0.276 303 P C -0.130 177.335 177.300 0.274 0.000 1.230 303 P CA 0.122 63.323 63.100 0.169 0.000 0.776 303 P CB 0.840 32.636 31.700 0.160 0.000 0.888 304 S N 2.580 118.360 115.700 0.135 0.000 2.645 304 S HA 0.155 4.628 4.470 0.005 0.000 0.266 304 S C 0.968 175.452 174.600 -0.192 0.000 1.258 304 S CA -0.302 57.904 58.200 0.011 0.000 0.990 304 S CB 0.221 63.428 63.200 0.012 0.000 0.967 304 S HN 0.461 nan 8.310 nan 0.000 0.556 305 Y N 1.781 121.690 120.300 -0.650 0.000 2.097 305 Y HA -0.162 4.391 4.550 0.005 0.000 0.282 305 Y C 2.319 178.178 175.900 -0.068 0.000 1.152 305 Y CA 2.205 60.024 58.100 -0.468 0.000 1.136 305 Y CB -0.426 37.798 38.460 -0.393 0.000 0.975 305 Y HN 0.761 nan 8.280 nan 0.000 0.498 306 K N -0.207 120.239 120.400 0.076 0.000 2.113 306 K HA -0.272 4.051 4.320 0.005 0.000 0.208 306 K C 2.110 178.697 176.600 -0.022 0.000 1.047 306 K CA 2.018 58.331 56.287 0.043 0.000 0.928 306 K CB -0.236 32.308 32.500 0.073 0.000 0.716 306 K HN 0.533 nan 8.250 nan 0.000 0.446 307 Q N 0.133 119.923 119.800 -0.017 0.000 2.119 307 Q HA -0.118 4.225 4.340 0.005 0.000 0.201 307 Q C 2.128 178.111 176.000 -0.028 0.000 0.972 307 Q CA 1.215 57.014 55.803 -0.005 0.000 0.847 307 Q CB 0.031 28.781 28.738 0.020 0.000 0.903 307 Q HN 0.098 nan 8.270 nan 0.000 0.433 308 V N 1.319 121.191 119.914 -0.069 0.000 2.343 308 V HA -0.264 3.858 4.120 0.005 0.000 0.247 308 V C 2.103 178.126 176.094 -0.117 0.000 1.051 308 V CA 1.539 63.763 62.300 -0.128 0.000 1.036 308 V CB -0.475 31.169 31.823 -0.298 0.000 0.654 308 V HN 0.270 nan 8.190 nan 0.000 0.451 309 K N -0.123 120.195 120.400 -0.137 0.000 2.211 309 K HA -0.177 4.146 4.320 0.005 0.000 0.204 309 K C 2.041 178.630 176.600 -0.018 0.000 1.047 309 K CA 1.113 57.356 56.287 -0.074 0.000 0.935 309 K CB -0.290 32.165 32.500 -0.074 0.000 0.728 309 K HN 0.457 nan 8.250 nan 0.000 0.452 310 Q N 0.070 119.863 119.800 -0.011 0.000 2.451 310 Q HA 0.078 4.421 4.340 0.005 0.000 0.206 310 Q C 0.680 176.699 176.000 0.032 0.000 0.947 310 Q CA 0.253 56.066 55.803 0.017 0.000 0.937 310 Q CB 0.148 28.898 28.738 0.019 0.000 1.025 310 Q HN 0.291 nan 8.270 nan 0.000 0.511 311 L N 1.307 122.545 121.223 0.025 0.000 2.437 311 L HA 0.094 4.437 4.340 0.005 0.000 0.243 311 L C 1.650 178.561 176.870 0.067 0.000 1.346 311 L CA -0.055 54.816 54.840 0.052 0.000 1.233 311 L CB 0.056 42.138 42.059 0.038 0.000 1.436 311 L HN -0.010 nan 8.230 nan 0.000 0.416 312 K N 0.558 121.010 120.400 0.087 0.000 2.001 312 K HA -0.221 4.101 4.320 0.005 0.000 0.208 312 K C 1.829 178.494 176.600 0.108 0.000 1.048 312 K CA 1.590 57.931 56.287 0.089 0.000 0.932 312 K CB -0.016 32.543 32.500 0.098 0.000 0.715 312 K HN 0.376 nan 8.250 nan 0.000 0.437 313 Y N 1.043 121.369 120.300 0.043 0.000 2.224 313 Y HA -0.217 4.335 4.550 0.004 0.000 0.289 313 Y C 1.834 177.771 175.900 0.062 0.000 1.146 313 Y CA 1.024 59.155 58.100 0.051 0.000 1.182 313 Y CB -0.106 38.388 38.460 0.057 0.000 0.983 313 Y HN -0.180 nan 8.280 nan 0.000 0.524 314 V N -0.294 119.673 119.914 0.089 0.000 2.332 314 V HA -0.308 3.815 4.120 0.005 0.000 0.248 314 V C 2.625 178.702 176.094 -0.028 0.000 1.055 314 V CA 1.960 64.285 62.300 0.041 0.000 1.038 314 V CB -1.604 30.274 31.823 0.092 0.000 0.651 314 V HN 0.596 nan 8.190 nan 0.000 0.450 315 G N -0.743 108.044 108.800 -0.022 0.000 2.442 315 G HA2 -0.282 3.681 3.960 0.005 0.000 0.219 315 G HA3 -0.282 3.681 3.960 0.005 0.000 0.219 315 G C 1.613 176.437 174.900 -0.125 0.000 1.141 315 G CA 1.216 46.294 45.100 -0.037 0.000 0.763 315 G HN 0.460 nan 8.290 nan 0.000 0.554 316 M N -0.198 119.290 119.600 -0.187 0.000 2.156 316 M HA 0.013 4.496 4.480 0.005 0.000 0.264 316 M C 2.672 178.766 176.300 -0.343 0.000 1.067 316 M CA 0.646 55.786 55.300 -0.266 0.000 1.131 316 M CB -0.195 32.248 32.600 -0.262 0.000 1.368 316 M HN 0.081 nan 8.290 nan 0.000 0.416 317 V N 0.911 120.625 119.914 -0.332 0.000 2.287 317 V HA -0.277 3.845 4.120 0.005 0.000 0.248 317 V C 2.276 178.390 176.094 0.033 0.000 1.053 317 V CA 1.763 63.998 62.300 -0.107 0.000 1.027 317 V CB -0.629 31.210 31.823 0.027 0.000 0.646 317 V HN 0.457 nan 8.190 nan 0.000 0.447 318 L N -0.092 121.128 121.223 -0.005 0.000 2.093 318 L HA -0.143 4.200 4.340 0.005 0.000 0.208 318 L C 2.455 179.311 176.870 -0.023 0.000 1.085 318 L CA 1.350 56.225 54.840 0.059 0.000 0.755 318 L CB -0.638 41.468 42.059 0.078 0.000 0.904 318 L HN 0.376 nan 8.230 nan 0.000 0.435 319 N N -0.100 118.448 118.700 -0.252 0.000 2.142 319 N HA -0.205 4.538 4.740 0.005 0.000 0.186 319 N C 1.822 176.952 175.510 -0.632 0.000 1.023 319 N CA 1.104 53.811 53.050 -0.572 0.000 0.852 319 N CB -0.052 37.627 38.487 -1.347 0.000 0.998 319 N HN 0.263 nan 8.380 nan 0.000 0.424 320 E N 0.839 120.732 120.200 -0.512 0.000 2.274 320 E HA 0.057 4.410 4.350 0.005 0.000 0.194 320 E C 1.618 178.156 176.600 -0.103 0.000 0.996 320 E CA 0.837 57.039 56.400 -0.330 0.000 0.840 320 E CB -0.121 29.213 29.700 -0.610 0.000 0.772 320 E HN 0.301 nan 8.360 nan 0.000 0.491 321 A N 0.289 123.192 122.820 0.138 0.000 1.897 321 A HA -0.032 4.291 4.320 0.005 0.000 0.215 321 A C 2.180 179.868 177.584 0.174 0.000 1.181 321 A CA 0.953 53.173 52.037 0.305 0.000 0.620 321 A CB -0.589 18.700 19.000 0.481 0.000 0.821 321 A HN 0.330 nan 8.150 nan 0.000 0.443 322 L N -0.870 120.421 121.223 0.113 0.000 2.127 322 L HA -0.198 4.145 4.340 0.005 0.000 0.211 322 L C 2.778 179.706 176.870 0.097 0.000 1.089 322 L CA 1.595 56.479 54.840 0.073 0.000 0.757 322 L CB -0.444 41.639 42.059 0.040 0.000 0.899 322 L HN 0.473 nan 8.230 nan 0.000 0.434 323 R N 0.553 121.096 120.500 0.071 0.000 2.070 323 R HA -0.174 4.169 4.340 0.005 0.000 0.232 323 R C 2.336 178.576 176.300 -0.099 0.000 1.138 323 R CA 1.601 57.646 56.100 -0.091 0.000 0.936 323 R CB -0.243 29.871 30.300 -0.310 0.000 0.839 323 R HN 0.277 nan 8.270 nan 0.000 0.429 324 L N -1.382 119.705 121.223 -0.227 0.000 2.109 324 L HA -0.086 4.256 4.340 0.005 0.000 0.207 324 L C 0.454 176.818 176.870 -0.843 0.000 1.086 324 L CA 0.933 55.486 54.840 -0.478 0.000 0.760 324 L CB -0.037 41.811 42.059 -0.352 0.000 0.910 324 L HN 0.299 nan 8.230 nan 0.000 0.437 325 W N 0.094 121.303 121.300 -0.151 0.000 2.036 325 W HA 0.282 4.942 4.660 0.001 0.000 0.294 325 W C -2.311 174.025 176.519 -0.305 0.000 0.948 325 W CA -1.825 55.269 57.345 -0.417 0.000 1.774 325 W CB 0.473 29.203 29.460 -1.217 0.000 1.950 325 W HN -0.213 nan 8.180 nan 0.000 0.384 326 P HA 0.014 nan 4.420 nan 0.000 0.267 326 P C 1.028 178.349 177.300 0.035 0.000 1.209 326 P CA 0.603 63.701 63.100 -0.004 0.000 0.763 326 P CB 1.269 32.937 31.700 -0.052 0.000 0.816 327 T N -0.115 114.469 114.554 0.050 0.000 3.088 327 T HA 0.157 4.510 4.350 0.005 0.000 0.259 327 T C 0.945 175.691 174.700 0.077 0.000 1.122 327 T CA 0.230 62.403 62.100 0.122 0.000 1.095 327 T CB -0.044 68.930 68.868 0.177 0.000 0.930 327 T HN 0.458 nan 8.240 nan 0.000 0.508 328 A N 3.081 125.922 122.820 0.035 0.000 2.511 328 A HA 0.607 4.930 4.320 0.005 0.000 0.340 328 A C -1.670 175.945 177.584 0.052 0.000 1.396 328 A CA -1.655 50.416 52.037 0.058 0.000 0.887 328 A CB 0.987 20.037 19.000 0.084 0.000 1.145 328 A HN 0.168 nan 8.150 nan 0.000 0.497 329 P HA 0.197 nan 4.420 nan 0.000 0.245 329 P C 0.227 177.523 177.300 -0.007 0.000 1.212 329 P CA 1.000 64.113 63.100 0.022 0.000 0.774 329 P CB 0.386 32.120 31.700 0.058 0.000 0.999 330 A N 0.047 122.888 122.820 0.034 0.000 2.574 330 A HA 0.691 5.014 4.320 0.005 0.000 0.297 330 A C -1.390 176.239 177.584 0.076 0.000 1.062 330 A CA -0.632 51.387 52.037 -0.030 0.000 0.686 330 A CB 0.966 19.944 19.000 -0.036 0.000 1.285 330 A HN 0.068 nan 8.150 nan 0.000 0.403 331 F N -0.237 119.638 119.950 -0.124 0.000 2.613 331 F HA 0.865 5.395 4.527 0.005 0.000 0.310 331 F C -0.322 175.367 175.800 -0.185 0.000 1.085 331 F CA -0.806 57.107 58.000 -0.146 0.000 0.945 331 F CB 1.587 40.492 39.000 -0.158 0.000 1.298 331 F HN 0.544 nan 8.300 nan 0.000 0.455 332 S N 2.526 118.221 115.700 -0.007 0.000 2.501 332 S HA 0.888 5.361 4.470 0.005 0.000 0.301 332 S C -1.159 173.418 174.600 -0.039 0.000 1.096 332 S CA -0.510 57.621 58.200 -0.116 0.000 1.063 332 S CB 1.002 64.140 63.200 -0.104 0.000 1.042 332 S HN 0.706 nan 8.310 nan 0.000 0.494 333 L N 3.643 124.819 121.223 -0.078 0.000 2.350 333 L HA 0.678 5.021 4.340 0.005 0.000 0.260 333 L C -1.323 175.598 176.870 0.084 0.000 1.015 333 L CA -1.135 53.684 54.840 -0.036 0.000 0.821 333 L CB 2.005 43.987 42.059 -0.128 0.000 1.370 333 L HN 0.827 nan 8.230 nan 0.000 0.416 334 Y N -0.120 120.256 120.300 0.127 0.000 2.512 334 Y HA 0.856 5.409 4.550 0.005 0.000 0.348 334 Y C -0.307 175.733 175.900 0.233 0.000 0.990 334 Y CA -1.462 56.728 58.100 0.150 0.000 1.033 334 Y CB 1.432 39.953 38.460 0.102 0.000 1.259 334 Y HN 0.586 nan 8.280 nan 0.000 0.461 335 A N 3.902 126.924 122.820 0.337 0.000 2.491 335 A HA 0.232 4.555 4.320 0.005 0.000 0.261 335 A C 0.642 178.265 177.584 0.066 0.000 1.101 335 A CA -0.503 51.569 52.037 0.058 0.000 0.772 335 A CB 0.193 19.242 19.000 0.082 0.000 1.043 335 A HN 0.986 nan 8.150 nan 0.000 0.501 336 K N 0.923 121.234 120.400 -0.148 0.000 2.148 336 K HA -0.026 4.297 4.320 0.005 0.000 0.204 336 K C 0.153 176.737 176.600 -0.026 0.000 1.050 336 K CA 0.991 57.267 56.287 -0.017 0.000 0.942 336 K CB 0.106 32.541 32.500 -0.107 0.000 0.724 336 K HN 0.723 nan 8.250 nan 0.000 0.446 337 E N 0.460 120.596 120.200 -0.107 0.000 2.429 337 E HA 0.162 4.515 4.350 0.005 0.000 0.276 337 E C -1.386 175.164 176.600 -0.083 0.000 0.953 337 E CA -0.781 55.570 56.400 -0.082 0.000 0.787 337 E CB 1.229 30.872 29.700 -0.095 0.000 1.307 337 E HN -0.064 nan 8.360 nan 0.000 0.458 338 D N 0.911 121.282 120.400 -0.048 0.000 2.533 338 D HA 0.203 4.846 4.640 0.005 0.000 0.236 338 D C -0.138 176.133 176.300 -0.050 0.000 1.137 338 D CA 1.110 55.091 54.000 -0.031 0.000 0.867 338 D CB 0.528 41.316 40.800 -0.019 0.000 1.170 338 D HN 0.175 nan 8.370 nan 0.000 0.474 339 T N 0.480 115.017 114.554 -0.030 0.000 2.769 339 T HA 0.466 4.819 4.350 0.005 0.000 0.306 339 T C -1.556 173.165 174.700 0.036 0.000 1.400 339 T CA -0.640 61.442 62.100 -0.029 0.000 1.007 339 T CB 1.048 69.845 68.868 -0.119 0.000 1.392 339 T HN -0.015 nan 8.240 nan 0.000 0.500 340 V N 3.073 123.017 119.914 0.049 0.000 2.495 340 V HA 0.632 4.755 4.120 0.005 0.000 0.298 340 V C -0.544 175.621 176.094 0.118 0.000 1.031 340 V CA -0.834 61.511 62.300 0.074 0.000 0.871 340 V CB 1.484 33.325 31.823 0.030 0.000 0.988 340 V HN 0.753 nan 8.190 nan 0.000 0.432 341 L N 4.494 125.819 121.223 0.171 0.000 2.264 341 L HA 0.744 5.087 4.340 0.005 0.000 0.289 341 L C 1.048 178.027 176.870 0.181 0.000 1.044 341 L CA 1.235 56.200 54.840 0.208 0.000 0.807 341 L CB 0.827 43.026 42.059 0.234 0.000 1.192 341 L HN 0.972 nan 8.230 nan 0.000 0.425 342 G N 3.351 112.225 108.800 0.123 0.000 2.225 342 G HA2 -0.176 3.787 3.960 0.005 0.000 0.267 342 G HA3 -0.176 3.787 3.960 0.005 0.000 0.267 342 G C 1.026 175.928 174.900 0.003 0.000 1.024 342 G CA 0.579 45.726 45.100 0.078 0.000 0.784 342 G HN 1.887 nan 8.290 nan 0.000 0.507 343 G N -0.551 108.248 108.800 -0.002 0.000 2.186 343 G HA2 -0.272 3.691 3.960 0.005 0.000 0.266 343 G HA3 -0.272 3.691 3.960 0.005 0.000 0.266 343 G C 0.862 175.693 174.900 -0.114 0.000 0.982 343 G CA 1.663 46.738 45.100 -0.041 0.000 0.670 343 G HN 1.656 nan 8.290 nan 0.000 0.533 344 E N -1.982 118.087 120.200 -0.218 0.000 2.568 344 E HA 0.254 4.607 4.350 0.005 0.000 0.220 344 E C -0.376 175.883 176.600 -0.569 0.000 0.869 344 E CA -0.334 55.792 56.400 -0.457 0.000 1.268 344 E CB 0.571 29.881 29.700 -0.650 0.000 1.252 344 E HN 0.436 nan 8.360 nan 0.000 0.606 345 Y N 3.028 123.341 120.300 0.023 0.000 2.447 345 Y HA 0.400 4.953 4.550 0.005 0.000 0.325 345 Y C -2.481 173.439 175.900 0.033 0.000 0.976 345 Y CA -3.277 54.837 58.100 0.025 0.000 1.280 345 Y CB 1.276 39.747 38.460 0.018 0.000 1.104 345 Y HN -0.055 nan 8.280 nan 0.000 0.486 346 P HA 0.284 nan 4.420 nan 0.000 0.280 346 P C -0.803 176.560 177.300 0.106 0.000 1.244 346 P CA -0.079 63.078 63.100 0.095 0.000 0.784 346 P CB 1.647 33.381 31.700 0.056 0.000 0.913 347 L N 2.321 123.602 121.223 0.097 0.000 2.386 347 L HA 0.452 4.795 4.340 0.005 0.000 0.271 347 L C 0.647 177.554 176.870 0.061 0.000 0.993 347 L CA -0.835 54.062 54.840 0.096 0.000 0.819 347 L CB 2.162 44.311 42.059 0.151 0.000 1.294 347 L HN 0.270 nan 8.230 nan 0.000 0.414 348 E N 1.585 121.816 120.200 0.052 0.000 2.283 348 E HA 0.191 4.543 4.350 0.005 0.000 0.271 348 E C -0.612 176.010 176.600 0.037 0.000 1.031 348 E CA -0.909 55.510 56.400 0.032 0.000 0.868 348 E CB 1.453 31.167 29.700 0.023 0.000 1.094 348 E HN 0.310 nan 8.360 nan 0.000 0.401 349 K N 0.905 121.315 120.400 0.017 0.000 2.476 349 K HA -0.178 4.145 4.320 0.005 0.000 0.273 349 K C 0.723 177.347 176.600 0.041 0.000 1.056 349 K CA 1.313 57.614 56.287 0.024 0.000 1.150 349 K CB -0.372 32.127 32.500 -0.002 0.000 0.838 349 K HN 0.780 nan 8.250 nan 0.000 0.486 350 G N 2.980 111.844 108.800 0.106 0.000 2.176 350 G HA2 -0.226 3.736 3.960 0.005 0.000 0.253 350 G HA3 -0.226 3.736 3.960 0.005 0.000 0.253 350 G C -0.359 174.604 174.900 0.104 0.000 0.979 350 G CA 0.163 45.309 45.100 0.077 0.000 0.641 350 G HN 0.748 nan 8.290 nan 0.000 0.530 351 D N 1.419 121.888 120.400 0.116 0.000 2.443 351 D HA 0.441 5.084 4.640 0.005 0.000 0.239 351 D C 0.753 177.130 176.300 0.129 0.000 1.136 351 D CA 0.491 54.551 54.000 0.099 0.000 0.879 351 D CB 0.631 41.485 40.800 0.090 0.000 1.195 351 D HN 0.555 nan 8.370 nan 0.000 0.443 352 E N 0.804 121.042 120.200 0.063 0.000 2.231 352 E HA 0.518 4.871 4.350 0.005 0.000 0.277 352 E C -0.509 176.037 176.600 -0.090 0.000 0.999 352 E CA -0.606 55.809 56.400 0.025 0.000 0.827 352 E CB 1.392 31.092 29.700 -0.000 0.000 1.101 352 E HN 0.233 nan 8.360 nan 0.000 0.393 353 L N 2.743 123.870 121.223 -0.159 0.000 2.362 353 L HA 0.476 4.819 4.340 0.005 0.000 0.275 353 L C -0.626 175.990 176.870 -0.424 0.000 0.998 353 L CA -0.827 53.822 54.840 -0.318 0.000 0.820 353 L CB 1.382 43.221 42.059 -0.366 0.000 1.270 353 L HN 0.390 nan 8.230 nan 0.000 0.415 354 M N 3.350 122.574 119.600 -0.627 0.000 2.129 354 M HA 0.326 4.809 4.480 0.005 0.000 0.348 354 M C -0.657 175.259 176.300 -0.639 0.000 1.116 354 M CA -0.649 54.223 55.300 -0.713 0.000 1.022 354 M CB 1.853 33.742 32.600 -1.184 0.000 1.599 354 M HN 0.199 nan 8.290 nan 0.000 0.449 355 V N 5.648 125.140 119.914 -0.703 0.000 2.405 355 V HA 0.103 4.225 4.120 0.005 0.000 0.264 355 V C 0.019 175.798 176.094 -0.525 0.000 1.048 355 V CA -0.579 61.279 62.300 -0.738 0.000 0.966 355 V CB 0.873 31.909 31.823 -1.312 0.000 1.015 355 V HN 0.565 nan 8.190 nan 0.000 0.477 356 L N 7.212 128.253 121.223 -0.302 0.000 2.328 356 L HA 0.398 4.741 4.340 0.005 0.000 0.280 356 L C 0.975 177.723 176.870 -0.204 0.000 1.111 356 L CA 0.574 55.319 54.840 -0.158 0.000 0.909 356 L CB 0.256 42.306 42.059 -0.015 0.000 1.277 356 L HN 0.569 nan 8.230 nan 0.000 0.433 357 I N 4.984 125.407 120.570 -0.245 0.000 2.226 357 I HA -0.128 4.045 4.170 0.005 0.000 0.245 357 I C -0.584 175.242 176.117 -0.484 0.000 1.100 357 I CA 0.864 61.940 61.300 -0.375 0.000 1.374 357 I CB -1.216 36.585 38.000 -0.331 0.000 1.057 357 I HN 0.495 nan 8.210 nan 0.000 0.413 358 P HA -0.150 nan 4.420 nan 0.000 0.220 358 P C 1.584 178.751 177.300 -0.221 0.000 1.148 358 P CA 1.173 64.099 63.100 -0.290 0.000 0.803 358 P CB -0.004 31.557 31.700 -0.231 0.000 0.782 359 Q N -1.090 118.620 119.800 -0.150 0.000 2.163 359 Q HA -0.025 4.318 4.340 0.005 0.000 0.198 359 Q C 2.092 178.077 176.000 -0.025 0.000 0.954 359 Q CA 0.709 56.469 55.803 -0.071 0.000 0.851 359 Q CB -1.237 27.485 28.738 -0.026 0.000 0.928 359 Q HN 0.218 nan 8.270 nan 0.000 0.459 360 L N 0.810 121.999 121.223 -0.057 0.000 2.021 360 L HA -0.227 4.116 4.340 0.005 0.000 0.215 360 L C 1.780 178.802 176.870 0.252 0.000 1.074 360 L CA 2.009 56.881 54.840 0.053 0.000 0.760 360 L CB -0.625 41.426 42.059 -0.013 0.000 0.889 360 L HN 0.321 nan 8.230 nan 0.000 0.433 361 H N -1.452 117.645 119.070 0.046 0.000 2.555 361 H HA 0.110 4.668 4.556 0.004 0.000 0.269 361 H C 1.085 176.250 175.328 -0.271 0.000 0.988 361 H CA 0.099 56.106 56.048 -0.069 0.000 1.178 361 H CB 0.216 29.871 29.762 -0.180 0.000 1.373 361 H HN 0.350 nan 8.280 nan 0.000 0.588 362 R N 0.617 121.123 120.500 0.010 0.000 2.509 362 R HA 0.015 4.358 4.340 0.005 0.000 0.300 362 R C -0.289 176.077 176.300 0.109 0.000 0.985 362 R CA -0.203 55.884 56.100 -0.022 0.000 1.092 362 R CB 0.572 30.826 30.300 -0.077 0.000 1.237 362 R HN 0.105 nan 8.270 nan 0.000 0.546 363 D N 1.809 122.352 120.400 0.239 0.000 2.349 363 D HA -0.013 4.630 4.640 0.005 0.000 0.266 363 D C 0.494 176.941 176.300 0.245 0.000 1.293 363 D CA 0.443 54.574 54.000 0.217 0.000 0.926 363 D CB 0.854 41.787 40.800 0.221 0.000 1.090 363 D HN 0.012 nan 8.370 nan 0.000 0.502 364 K N 1.167 121.654 120.400 0.145 0.000 2.209 364 K HA -0.118 4.205 4.320 0.005 0.000 0.204 364 K C 1.928 178.577 176.600 0.081 0.000 1.048 364 K CA 1.376 57.736 56.287 0.120 0.000 0.940 364 K CB 0.021 32.565 32.500 0.073 0.000 0.729 364 K HN 0.513 nan 8.250 nan 0.000 0.451 365 T N -0.810 113.777 114.554 0.056 0.000 3.051 365 T HA -0.044 4.309 4.350 0.005 0.000 0.269 365 T C 1.564 176.242 174.700 -0.036 0.000 1.127 365 T CA 0.702 62.809 62.100 0.013 0.000 1.107 365 T CB -0.028 68.849 68.868 0.014 0.000 0.898 365 T HN -0.041 nan 8.240 nan 0.000 0.517 366 I N -1.611 118.926 120.570 -0.056 0.000 3.194 366 I HA 0.296 4.469 4.170 0.005 0.000 0.271 366 I C 1.639 177.526 176.117 -0.383 0.000 1.150 366 I CA 0.200 61.337 61.300 -0.271 0.000 1.440 366 I CB -0.860 36.895 38.000 -0.407 0.000 1.276 366 I HN 0.316 nan 8.210 nan 0.000 0.457 367 W N 1.664 122.934 121.300 -0.050 0.000 2.812 367 W HA 0.442 5.105 4.660 0.006 0.000 0.263 367 W C 1.198 177.671 176.519 -0.076 0.000 1.284 367 W CA 1.066 58.360 57.345 -0.085 0.000 1.430 367 W CB 0.164 29.574 29.460 -0.083 0.000 1.088 367 W HN 0.236 nan 8.180 nan 0.000 0.623 368 G N 0.387 109.270 108.800 0.137 0.000 2.479 368 G HA2 -0.205 3.758 3.960 0.005 0.000 0.686 368 G HA3 -0.205 3.758 3.960 0.005 0.000 0.686 368 G C -0.222 174.726 174.900 0.079 0.000 1.295 368 G CA -0.304 44.841 45.100 0.075 0.000 0.922 368 G HN -0.080 nan 8.290 nan 0.000 0.582 369 D N 0.078 120.507 120.400 0.048 0.000 2.312 369 D HA 0.004 4.646 4.640 0.005 0.000 0.211 369 D C 1.711 178.033 176.300 0.037 0.000 0.964 369 D CA 1.435 55.459 54.000 0.040 0.000 0.877 369 D CB 0.045 40.862 40.800 0.028 0.000 0.924 369 D HN 0.588 nan 8.370 nan 0.000 0.515 370 D N 0.235 120.657 120.400 0.036 0.000 2.370 370 D HA -0.072 4.571 4.640 0.005 0.000 0.230 370 D C 1.858 178.163 176.300 0.009 0.000 1.143 370 D CA -0.042 53.973 54.000 0.025 0.000 0.834 370 D CB -0.485 40.328 40.800 0.020 0.000 0.944 370 D HN 0.097 nan 8.370 nan 0.000 0.504 371 V N -1.495 118.425 119.914 0.010 0.000 2.439 371 V HA -0.278 3.844 4.120 0.005 0.000 0.253 371 V C 1.893 177.933 176.094 -0.090 0.000 1.074 371 V CA 1.539 63.810 62.300 -0.048 0.000 1.076 371 V CB -0.587 31.214 31.823 -0.037 0.000 0.664 371 V HN 0.070 nan 8.190 nan 0.000 0.461 372 E N 0.556 120.737 120.200 -0.032 0.000 2.285 372 E HA 0.021 4.373 4.350 0.005 0.000 0.194 372 E C 0.931 177.556 176.600 0.042 0.000 0.997 372 E CA 0.299 56.699 56.400 -0.001 0.000 0.845 372 E CB -0.119 29.604 29.700 0.038 0.000 0.782 372 E HN 0.823 nan 8.360 nan 0.000 0.491 373 E N 0.404 120.621 120.200 0.028 0.000 2.373 373 E HA 0.052 4.405 4.350 0.005 0.000 0.267 373 E C -0.566 176.050 176.600 0.027 0.000 1.032 373 E CA -0.349 56.088 56.400 0.062 0.000 0.889 373 E CB 0.499 30.226 29.700 0.045 0.000 0.984 373 E HN -0.079 nan 8.360 nan 0.000 0.425 374 F N 3.898 123.803 119.950 -0.075 0.000 2.438 374 F HA 0.179 4.708 4.527 0.004 0.000 0.360 374 F C -0.086 175.659 175.800 -0.091 0.000 1.118 374 F CA -0.210 57.670 58.000 -0.200 0.000 1.164 374 F CB 0.195 39.048 39.000 -0.245 0.000 1.131 374 F HN 0.235 nan 8.300 nan 0.000 0.527 375 R N 7.259 127.423 120.500 -0.560 0.000 2.721 375 R HA 0.184 4.527 4.340 0.005 0.000 0.272 375 R C -2.339 173.716 176.300 -0.408 0.000 1.721 375 R CA -1.475 54.416 56.100 -0.349 0.000 1.325 375 R CB 1.096 31.304 30.300 -0.153 0.000 1.271 375 R HN 0.356 nan 8.270 nan 0.000 0.556 376 P HA -0.191 nan 4.420 nan 0.000 0.218 376 P C 1.024 178.269 177.300 -0.093 0.000 1.146 376 P CA 1.109 64.002 63.100 -0.345 0.000 0.813 376 P CB 0.447 31.870 31.700 -0.461 0.000 0.778 377 E N -0.182 119.998 120.200 -0.033 0.000 2.267 377 E HA -0.187 4.166 4.350 0.005 0.000 0.197 377 E C 1.863 178.441 176.600 -0.037 0.000 0.998 377 E CA 0.917 57.330 56.400 0.022 0.000 0.830 377 E CB -0.471 29.252 29.700 0.038 0.000 0.751 377 E HN 0.154 nan 8.360 nan 0.000 0.491 378 R N -1.085 119.352 120.500 -0.105 0.000 2.170 378 R HA -0.163 4.179 4.340 0.005 0.000 0.242 378 R C 1.019 177.073 176.300 -0.409 0.000 1.145 378 R CA 1.260 57.218 56.100 -0.236 0.000 0.984 378 R CB -0.312 29.802 30.300 -0.310 0.000 0.869 378 R HN 0.228 nan 8.270 nan 0.000 0.455 379 F N 0.342 120.221 119.950 -0.119 0.000 2.641 379 F HA 0.137 4.666 4.527 0.004 0.000 0.302 379 F C 1.990 177.745 175.800 -0.075 0.000 1.098 379 F CA -0.212 57.712 58.000 -0.127 0.000 1.318 379 F CB 0.266 39.148 39.000 -0.196 0.000 1.035 379 F HN -0.098 nan 8.300 nan 0.000 0.551 380 E N 0.900 121.130 120.200 0.050 0.000 2.023 380 E HA -0.204 4.149 4.350 0.005 0.000 0.196 380 E C 0.602 177.224 176.600 0.037 0.000 1.003 380 E CA 1.036 57.469 56.400 0.054 0.000 0.809 380 E CB -0.113 29.609 29.700 0.036 0.000 0.755 380 E HN 0.146 nan 8.360 nan 0.000 0.449 381 N N 0.276 118.974 118.700 -0.003 0.000 2.609 381 N HA 0.116 4.859 4.740 0.005 0.000 0.234 381 N C -2.178 173.319 175.510 -0.023 0.000 1.001 381 N CA -1.812 51.233 53.050 -0.008 0.000 0.926 381 N CB 1.351 39.823 38.487 -0.025 0.000 1.130 381 N HN -0.167 nan 8.380 nan 0.000 0.510 382 P HA -0.106 nan 4.420 nan 0.000 0.218 382 P C 1.093 178.395 177.300 0.003 0.000 1.148 382 P CA 1.077 64.205 63.100 0.048 0.000 0.822 382 P CB 0.251 32.018 31.700 0.111 0.000 0.784 383 S N -1.257 114.439 115.700 -0.005 0.000 2.607 383 S HA 0.133 4.606 4.470 0.005 0.000 0.224 383 S C 1.838 176.402 174.600 -0.060 0.000 0.969 383 S CA 0.518 58.705 58.200 -0.022 0.000 0.927 383 S CB -0.934 62.261 63.200 -0.009 0.000 0.772 383 S HN 0.082 nan 8.310 nan 0.000 0.533 384 A N 1.222 123.991 122.820 -0.085 0.000 2.066 384 A HA 0.345 4.668 4.320 0.005 0.000 0.218 384 A C 0.896 178.368 177.584 -0.186 0.000 1.157 384 A CA 0.232 52.195 52.037 -0.123 0.000 0.670 384 A CB -0.504 18.419 19.000 -0.128 0.000 0.804 384 A HN 0.626 nan 8.150 nan 0.000 0.453 385 I N 1.609 122.055 120.570 -0.207 0.000 2.416 385 I HA 0.193 4.366 4.170 0.005 0.000 0.288 385 I C -2.117 173.877 176.117 -0.205 0.000 1.051 385 I CA -2.018 59.101 61.300 -0.301 0.000 1.375 385 I CB 1.064 38.875 38.000 -0.315 0.000 1.407 385 I HN 0.067 nan 8.210 nan 0.000 0.516 386 P HA 0.003 nan 4.420 nan 0.000 0.269 386 P C -0.621 176.616 177.300 -0.104 0.000 1.215 386 P CA -0.401 62.605 63.100 -0.157 0.000 0.780 386 P CB 0.411 32.008 31.700 -0.171 0.000 0.898 387 Q N 1.471 121.203 119.800 -0.115 0.000 2.330 387 Q HA -0.080 4.263 4.340 0.005 0.000 0.279 387 Q C 0.199 176.104 176.000 -0.158 0.000 1.024 387 Q CA 0.421 56.085 55.803 -0.233 0.000 0.900 387 Q CB 0.018 28.547 28.738 -0.348 0.000 1.221 387 Q HN 0.573 nan 8.270 nan 0.000 0.396 388 H N 0.041 119.178 119.070 0.112 0.000 3.395 388 H HA -0.247 4.312 4.556 0.005 0.000 0.222 388 H C 0.702 176.133 175.328 0.173 0.000 1.099 388 H CA 0.933 57.061 56.048 0.132 0.000 1.182 388 H CB -1.712 28.102 29.762 0.087 0.000 1.188 388 H HN 0.672 nan 8.280 nan 0.000 0.317 389 A N 0.112 123.077 122.820 0.241 0.000 2.016 389 A HA 0.168 4.490 4.320 0.005 0.000 0.217 389 A C 0.705 178.670 177.584 0.636 0.000 1.162 389 A CA 1.008 53.213 52.037 0.281 0.000 0.662 389 A CB 0.155 19.117 19.000 -0.064 0.000 0.812 389 A HN 0.202 nan 8.150 nan 0.000 0.450 390 F N -0.081 120.104 119.950 0.391 0.000 2.659 390 F HA 0.522 5.051 4.527 0.004 0.000 0.342 390 F C -0.400 175.651 175.800 0.419 0.000 1.168 390 F CA -0.929 57.333 58.000 0.437 0.000 1.003 390 F CB 1.303 40.562 39.000 0.432 0.000 1.267 390 F HN -0.093 nan 8.300 nan 0.000 0.463 391 K N 7.116 127.610 120.400 0.156 0.000 3.278 391 K HA 0.212 4.535 4.320 0.005 0.000 0.200 391 K C -2.199 174.351 176.600 -0.084 0.000 1.107 391 K CA -1.160 55.161 56.287 0.058 0.000 0.923 391 K CB 0.832 33.479 32.500 0.245 0.000 0.787 391 K HN 0.290 nan 8.250 nan 0.000 0.481 392 P HA -0.089 nan 4.420 nan 0.000 0.226 392 P C 0.213 177.150 177.300 -0.605 0.000 1.153 392 P CA 0.842 63.655 63.100 -0.478 0.000 0.777 392 P CB 0.075 31.322 31.700 -0.754 0.000 0.794 393 F N -0.241 119.631 119.950 -0.131 0.000 2.684 393 F HA 0.446 4.977 4.527 0.006 0.000 0.298 393 F C 1.774 177.428 175.800 -0.243 0.000 1.120 393 F CA 0.338 58.263 58.000 -0.124 0.000 1.332 393 F CB -0.199 38.759 39.000 -0.071 0.000 0.986 393 F HN 0.034 nan 8.300 nan 0.000 0.524 394 G N 1.550 110.170 108.800 -0.300 0.000 2.562 394 G HA2 -0.306 3.657 3.960 0.005 0.000 0.250 394 G HA3 -0.306 3.657 3.960 0.005 0.000 0.250 394 G C -0.804 173.778 174.900 -0.531 0.000 1.269 394 G CA -0.182 44.404 45.100 -0.857 0.000 0.919 394 G HN 0.504 nan 8.290 nan 0.000 0.574 395 N N -0.239 118.140 118.700 -0.535 0.000 2.287 395 N HA 0.658 5.401 4.740 0.005 0.000 0.289 395 N C 0.651 176.075 175.510 -0.145 0.000 1.066 395 N CA 1.562 54.474 53.050 -0.230 0.000 0.841 395 N CB 1.482 39.864 38.487 -0.175 0.000 1.599 395 N HN 2.397 nan 8.380 nan 0.000 0.476 396 G N 2.097 110.877 108.800 -0.033 0.000 2.582 396 G HA2 -0.400 3.563 3.960 0.005 0.000 0.288 396 G HA3 -0.400 3.563 3.960 0.005 0.000 0.288 396 G C 0.678 175.563 174.900 -0.025 0.000 1.247 396 G CA 0.828 45.919 45.100 -0.015 0.000 0.972 396 G HN 0.853 nan 8.290 nan 0.000 0.557 397 Q N -0.285 119.488 119.800 -0.046 0.000 2.297 397 Q HA 0.079 4.422 4.340 0.005 0.000 0.204 397 Q C 1.880 177.868 176.000 -0.020 0.000 0.962 397 Q CA 1.332 57.131 55.803 -0.006 0.000 0.879 397 Q CB 0.065 28.794 28.738 -0.016 0.000 0.947 397 Q HN 0.445 nan 8.270 nan 0.000 0.462 398 R N 0.830 121.222 120.500 -0.180 0.000 2.426 398 R HA 0.386 4.728 4.340 0.005 0.000 0.263 398 R C 0.153 176.329 176.300 -0.207 0.000 0.961 398 R CA 0.392 56.353 56.100 -0.232 0.000 1.086 398 R CB -0.125 29.926 30.300 -0.414 0.000 1.186 398 R HN 0.319 nan 8.270 nan 0.000 0.537 399 A N 0.546 123.290 122.820 -0.126 0.000 2.386 399 A HA 0.033 4.356 4.320 0.005 0.000 0.246 399 A C 0.358 177.905 177.584 -0.063 0.000 1.089 399 A CA -0.374 51.592 52.037 -0.118 0.000 0.790 399 A CB 0.293 19.268 19.000 -0.042 0.000 1.042 399 A HN 0.462 nan 8.150 nan 0.000 0.497 400 C N 1.999 121.281 119.300 -0.030 0.000 2.517 400 C HA 0.037 4.500 4.460 0.005 0.000 0.403 400 C C 1.766 176.720 174.990 -0.060 0.000 1.467 400 C CA 0.436 59.455 59.018 0.002 0.000 1.542 400 C CB -1.952 25.898 27.740 0.183 0.000 2.482 400 C HN 0.758 nan 8.230 nan 0.000 0.610 401 I N 4.423 124.923 120.570 -0.118 0.000 2.761 401 I HA 0.095 4.268 4.170 0.005 0.000 0.261 401 I C 1.975 177.788 176.117 -0.506 0.000 1.198 401 I CA 1.486 62.643 61.300 -0.238 0.000 1.482 401 I CB -0.035 37.830 38.000 -0.225 0.000 1.100 401 I HN 0.899 nan 8.210 nan 0.000 0.445 402 G N -0.143 108.420 108.800 -0.394 0.000 3.284 402 G HA2 -0.061 3.902 3.960 0.005 0.000 0.236 402 G HA3 -0.061 3.902 3.960 0.005 0.000 0.236 402 G C 1.180 176.075 174.900 -0.008 0.000 1.158 402 G CA -0.171 44.759 45.100 -0.282 0.000 0.774 402 G HN 0.401 nan 8.290 nan 0.000 0.545 403 Q N 0.204 119.907 119.800 -0.161 0.000 2.045 403 Q HA -0.239 4.104 4.340 0.005 0.000 0.206 403 Q C 2.330 178.214 176.000 -0.193 0.000 0.991 403 Q CA 1.895 57.421 55.803 -0.461 0.000 0.851 403 Q CB -0.092 28.154 28.738 -0.821 0.000 0.911 403 Q HN 0.582 nan 8.270 nan 0.000 0.418 404 Q N -0.779 119.013 119.800 -0.013 0.000 2.224 404 Q HA -0.136 4.207 4.340 0.005 0.000 0.203 404 Q C 1.776 177.937 176.000 0.269 0.000 0.970 404 Q CA 1.131 57.006 55.803 0.120 0.000 0.865 404 Q CB -0.117 28.709 28.738 0.146 0.000 0.922 404 Q HN 0.375 nan 8.270 nan 0.000 0.445 405 F N 1.130 121.210 119.950 0.218 0.000 2.075 405 F HA -0.189 4.341 4.527 0.004 0.000 0.297 405 F C 2.153 178.097 175.800 0.239 0.000 1.113 405 F CA 1.390 59.560 58.000 0.284 0.000 1.218 405 F CB -0.492 38.729 39.000 0.368 0.000 0.984 405 F HN 0.018 nan 8.300 nan 0.000 0.472 406 A N 0.600 123.737 122.820 0.528 0.000 1.883 406 A HA -0.176 4.146 4.320 0.005 0.000 0.217 406 A C 2.316 180.064 177.584 0.274 0.000 1.186 406 A CA 2.062 54.343 52.037 0.407 0.000 0.624 406 A CB -1.275 17.964 19.000 0.398 0.000 0.822 406 A HN 0.495 nan 8.150 nan 0.000 0.444 407 L N -2.022 119.336 121.223 0.224 0.000 2.093 407 L HA -0.154 4.189 4.340 0.005 0.000 0.208 407 L C 2.623 179.574 176.870 0.134 0.000 1.085 407 L CA 1.652 56.598 54.840 0.176 0.000 0.755 407 L CB -0.633 41.507 42.059 0.135 0.000 0.904 407 L HN 0.618 nan 8.230 nan 0.000 0.435 408 H N 0.115 119.217 119.070 0.053 0.000 2.321 408 H HA -0.225 4.334 4.556 0.005 0.000 0.300 408 H C 2.269 177.591 175.328 -0.010 0.000 1.087 408 H CA 2.152 58.203 56.048 0.006 0.000 1.319 408 H CB 0.182 29.950 29.762 0.009 0.000 1.379 408 H HN 0.280 nan 8.280 nan 0.000 0.501 409 E N -0.162 120.058 120.200 0.034 0.000 2.038 409 E HA -0.226 4.127 4.350 0.005 0.000 0.195 409 E C 2.269 178.878 176.600 0.016 0.000 1.000 409 E CA 1.115 57.508 56.400 -0.012 0.000 0.803 409 E CB -0.298 29.420 29.700 0.030 0.000 0.750 409 E HN 0.577 nan 8.360 nan 0.000 0.448 410 A N 0.106 122.973 122.820 0.078 0.000 1.972 410 A HA -0.137 4.186 4.320 0.005 0.000 0.219 410 A C 2.311 179.925 177.584 0.051 0.000 1.169 410 A CA 1.916 54.009 52.037 0.092 0.000 0.635 410 A CB -0.682 18.405 19.000 0.146 0.000 0.810 410 A HN 0.366 nan 8.150 nan 0.000 0.446 411 T N 0.065 114.618 114.554 -0.000 0.000 2.770 411 T HA -0.078 4.275 4.350 0.005 0.000 0.263 411 T C 1.863 176.532 174.700 -0.053 0.000 1.039 411 T CA 1.266 63.351 62.100 -0.025 0.000 1.142 411 T CB -0.447 68.383 68.868 -0.063 0.000 0.868 411 T HN 0.370 nan 8.240 nan 0.000 0.435 412 L N 1.732 122.868 121.223 -0.146 0.000 1.971 412 L HA -0.131 4.211 4.340 0.005 0.000 0.215 412 L C 2.425 179.283 176.870 -0.020 0.000 1.072 412 L CA 1.823 56.593 54.840 -0.115 0.000 0.758 412 L CB -0.877 41.066 42.059 -0.192 0.000 0.889 412 L HN 0.077 nan 8.230 nan 0.000 0.433 413 V N -0.525 119.384 119.914 -0.009 0.000 2.295 413 V HA -0.267 3.856 4.120 0.005 0.000 0.246 413 V C 2.502 178.643 176.094 0.079 0.000 1.049 413 V CA 1.804 64.118 62.300 0.024 0.000 1.024 413 V CB -0.798 31.038 31.823 0.023 0.000 0.648 413 V HN 0.527 nan 8.190 nan 0.000 0.447 414 L N 1.270 122.547 121.223 0.090 0.000 2.093 414 L HA 0.021 4.364 4.340 0.005 0.000 0.208 414 L C 2.350 179.317 176.870 0.162 0.000 1.085 414 L CA 2.225 57.144 54.840 0.132 0.000 0.755 414 L CB -1.433 40.700 42.059 0.122 0.000 0.904 414 L HN 0.281 nan 8.230 nan 0.000 0.435 415 G N -0.529 108.344 108.800 0.121 0.000 2.514 415 G HA2 -0.340 3.623 3.960 0.005 0.000 0.217 415 G HA3 -0.340 3.623 3.960 0.005 0.000 0.217 415 G C 1.548 176.546 174.900 0.164 0.000 1.198 415 G CA 1.254 46.429 45.100 0.125 0.000 0.780 415 G HN 0.410 nan 8.290 nan 0.000 0.565 416 M N -0.315 119.387 119.600 0.170 0.000 2.108 416 M HA -0.033 4.449 4.480 0.005 0.000 0.261 416 M C 2.790 179.329 176.300 0.399 0.000 1.066 416 M CA 1.510 56.970 55.300 0.266 0.000 1.107 416 M CB -0.418 32.294 32.600 0.187 0.000 1.356 416 M HN 0.216 nan 8.290 nan 0.000 0.406 417 M N 0.177 120.009 119.600 0.387 0.000 2.080 417 M HA -0.223 4.260 4.480 0.005 0.000 0.260 417 M C 2.117 178.842 176.300 0.708 0.000 1.068 417 M CA 1.745 57.434 55.300 0.649 0.000 1.109 417 M CB -0.477 32.465 32.600 0.569 0.000 1.342 417 M HN 0.256 nan 8.290 nan 0.000 0.405 418 L N -0.423 121.087 121.223 0.479 0.000 2.093 418 L HA -0.197 4.146 4.340 0.005 0.000 0.208 418 L C 2.505 179.513 176.870 0.230 0.000 1.085 418 L CA 1.127 56.208 54.840 0.402 0.000 0.755 418 L CB -0.642 41.591 42.059 0.290 0.000 0.904 418 L HN 0.304 nan 8.230 nan 0.000 0.435 419 K N -0.667 119.813 120.400 0.134 0.000 2.063 419 K HA -0.193 4.130 4.320 0.005 0.000 0.208 419 K C 1.972 178.422 176.600 -0.249 0.000 1.048 419 K CA 1.390 57.623 56.287 -0.090 0.000 0.928 419 K CB 0.018 32.396 32.500 -0.203 0.000 0.713 419 K HN 0.426 nan 8.250 nan 0.000 0.442 420 H N -1.922 117.115 119.070 -0.056 0.000 2.654 420 H HA 0.144 4.703 4.556 0.005 0.000 0.264 420 H C -0.236 174.606 175.328 -0.811 0.000 0.954 420 H CA 0.349 56.133 56.048 -0.440 0.000 1.199 420 H CB 0.491 29.901 29.762 -0.587 0.000 1.446 420 H HN 0.016 nan 8.280 nan 0.000 0.516 421 F N 0.349 120.316 119.950 0.028 0.000 2.613 421 F HA 0.308 4.838 4.527 0.005 0.000 0.314 421 F C -0.009 175.583 175.800 -0.346 0.000 1.075 421 F CA -1.144 56.702 58.000 -0.256 0.000 0.945 421 F CB 1.771 40.414 39.000 -0.595 0.000 1.310 421 F HN -0.235 nan 8.300 nan 0.000 0.467 422 D N 1.091 121.388 120.400 -0.172 0.000 2.168 422 D HA 0.383 5.026 4.640 0.005 0.000 0.246 422 D C -1.172 174.932 176.300 -0.327 0.000 1.050 422 D CA -0.042 53.878 54.000 -0.133 0.000 0.857 422 D CB 1.842 42.619 40.800 -0.037 0.000 1.169 422 D HN 0.142 nan 8.370 nan 0.000 0.453 423 F N 0.897 120.906 119.950 0.099 0.000 2.458 423 F HA 0.285 4.814 4.527 0.004 0.000 0.330 423 F C 0.756 176.576 175.800 0.034 0.000 1.082 423 F CA -0.702 57.323 58.000 0.042 0.000 0.995 423 F CB 1.774 40.803 39.000 0.049 0.000 1.170 423 F HN 0.118 nan 8.300 nan 0.000 0.478 424 E N 1.472 121.790 120.200 0.196 0.000 2.246 424 E HA 0.123 4.476 4.350 0.005 0.000 0.266 424 E C -1.603 175.115 176.600 0.195 0.000 0.880 424 E CA -0.676 55.813 56.400 0.149 0.000 0.762 424 E CB 1.513 31.263 29.700 0.084 0.000 1.180 424 E HN 0.559 nan 8.360 nan 0.000 0.416 425 D N 3.485 123.984 120.400 0.166 0.000 2.608 425 D HA -0.034 4.609 4.640 0.005 0.000 0.224 425 D C 1.082 177.441 176.300 0.098 0.000 1.123 425 D CA 0.013 54.102 54.000 0.149 0.000 1.030 425 D CB -0.043 40.829 40.800 0.120 0.000 1.093 425 D HN 0.541 nan 8.370 nan 0.000 0.497 426 H N 0.416 119.497 119.070 0.018 0.000 2.524 426 H HA -0.053 4.507 4.556 0.006 0.000 0.282 426 H C 0.996 176.321 175.328 -0.004 0.000 1.016 426 H CA 1.359 57.405 56.048 -0.003 0.000 1.270 426 H CB -0.484 29.259 29.762 -0.032 0.000 1.394 426 H HN 0.288 nan 8.280 nan 0.000 0.568 427 T N -2.480 111.765 114.554 -0.515 0.000 3.069 427 T HA 0.028 4.381 4.350 0.005 0.000 0.252 427 T C 0.566 175.209 174.700 -0.096 0.000 1.053 427 T CA 0.109 62.032 62.100 -0.295 0.000 0.964 427 T CB -0.488 68.181 68.868 -0.331 0.000 1.005 427 T HN 0.345 nan 8.240 nan 0.000 0.532 428 N N 1.098 119.774 118.700 -0.040 0.000 2.708 428 N HA -0.229 4.514 4.740 0.005 0.000 0.255 428 N C -0.566 174.971 175.510 0.046 0.000 1.046 428 N CA 0.142 53.201 53.050 0.014 0.000 0.715 428 N CB -2.369 36.115 38.487 -0.006 0.000 0.895 428 N HN 0.763 nan 8.380 nan 0.000 0.545 429 Y N 0.725 121.019 120.300 -0.010 0.000 2.810 429 Y HA 0.131 4.687 4.550 0.010 0.000 0.332 429 Y C 0.676 176.592 175.900 0.026 0.000 1.243 429 Y CA 0.061 58.175 58.100 0.024 0.000 1.537 429 Y CB 0.476 39.030 38.460 0.157 0.000 1.265 429 Y HN 0.382 nan 8.280 nan 0.000 0.572 430 E N 6.062 125.823 120.200 -0.732 0.000 2.130 430 E HA 0.245 4.598 4.350 0.005 0.000 0.284 430 E C -1.476 174.441 176.600 -1.139 0.000 1.018 430 E CA -0.756 55.242 56.400 -0.670 0.000 0.817 430 E CB 0.458 29.935 29.700 -0.372 0.000 1.078 430 E HN 0.711 nan 8.360 nan 0.000 0.396 431 L N 4.820 125.598 121.223 -0.742 0.000 2.584 431 L HA 0.179 4.522 4.340 0.005 0.000 0.272 431 L C -0.811 175.774 176.870 -0.475 0.000 1.195 431 L CA 0.978 55.407 54.840 -0.685 0.000 0.920 431 L CB 0.274 42.008 42.059 -0.542 0.000 1.173 431 L HN 0.523 nan 8.230 nan 0.000 0.489 432 D N 5.685 125.864 120.400 -0.367 0.000 2.473 432 D HA 0.293 4.936 4.640 0.005 0.000 0.253 432 D C -0.819 175.356 176.300 -0.208 0.000 1.233 432 D CA -0.245 53.618 54.000 -0.229 0.000 0.908 432 D CB 0.682 41.392 40.800 -0.149 0.000 1.170 432 D HN 0.437 nan 8.370 nan 0.000 0.558 433 I N 3.299 123.714 120.570 -0.257 0.000 2.312 433 I HA 0.219 4.392 4.170 0.005 0.000 0.291 433 I C 0.658 176.683 176.117 -0.153 0.000 1.031 433 I CA -0.570 60.574 61.300 -0.260 0.000 1.293 433 I CB 1.064 38.801 38.000 -0.438 0.000 1.403 433 I HN 0.106 nan 8.210 nan 0.000 0.484 434 K N 6.817 127.147 120.400 -0.116 0.000 2.172 434 K HA 0.372 4.695 4.320 0.005 0.000 0.276 434 K C -0.655 175.921 176.600 -0.040 0.000 1.013 434 K CA -0.468 55.777 56.287 -0.070 0.000 0.913 434 K CB 0.927 33.390 32.500 -0.062 0.000 1.055 434 K HN 0.514 nan 8.250 nan 0.000 0.461 435 E N 2.352 122.537 120.200 -0.024 0.000 2.158 435 E HA 0.156 4.508 4.350 0.005 0.000 0.271 435 E C -0.918 175.683 176.600 0.002 0.000 0.911 435 E CA -0.663 55.736 56.400 -0.002 0.000 0.767 435 E CB 1.801 31.503 29.700 0.003 0.000 1.120 435 E HN 0.676 nan 8.360 nan 0.000 0.405 436 T N 0.824 115.384 114.554 0.009 0.000 3.732 436 T HA 0.297 4.650 4.350 0.005 0.000 0.234 436 T C 0.860 175.571 174.700 0.020 0.000 1.146 436 T CA -0.423 61.684 62.100 0.011 0.000 1.454 436 T CB -0.528 68.342 68.868 0.003 0.000 0.910 436 T HN 0.619 nan 8.240 nan 0.000 0.640 437 L N -0.995 120.245 121.223 0.027 0.000 3.888 437 L HA -0.266 4.077 4.340 0.005 0.000 0.362 437 L C 1.225 178.116 176.870 0.034 0.000 0.963 437 L CA 2.004 56.864 54.840 0.033 0.000 2.926 437 L CB -2.584 39.494 42.059 0.031 0.000 0.851 437 L HN 0.774 nan 8.230 nan 0.000 0.728 438 T N -0.556 114.013 114.554 0.025 0.000 2.897 438 T HA 0.732 5.085 4.350 0.005 0.000 0.278 438 T C -0.270 174.465 174.700 0.059 0.000 0.981 438 T CA -0.860 61.263 62.100 0.039 0.000 0.973 438 T CB 2.056 70.932 68.868 0.014 0.000 1.092 438 T HN 0.213 nan 8.240 nan 0.000 0.543 439 L N 1.148 122.438 121.223 0.111 0.000 2.346 439 L HA 0.725 5.068 4.340 0.005 0.000 0.274 439 L C -0.101 176.888 176.870 0.198 0.000 1.007 439 L CA -1.062 53.874 54.840 0.159 0.000 0.818 439 L CB 1.763 43.962 42.059 0.234 0.000 1.284 439 L HN 0.889 nan 8.230 nan 0.000 0.424 440 K N 1.947 122.369 120.400 0.036 0.000 2.546 440 K HA 0.522 4.844 4.320 0.005 0.000 0.264 440 K C -3.119 173.225 176.600 -0.426 0.000 0.937 440 K CA -1.712 54.430 56.287 -0.242 0.000 0.833 440 K CB 2.807 35.215 32.500 -0.152 0.000 1.378 440 K HN 0.128 nan 8.250 nan 0.000 0.432 441 P HA 0.088 nan 4.420 nan 0.000 0.284 441 P C -0.843 176.302 177.300 -0.257 0.000 1.343 441 P CA 0.028 62.784 63.100 -0.574 0.000 0.826 441 P CB 0.764 31.934 31.700 -0.884 0.000 0.956 442 E N 3.126 123.252 120.200 -0.124 0.000 2.376 442 E HA 0.271 4.624 4.350 0.005 0.000 0.266 442 E C 1.091 177.717 176.600 0.043 0.000 1.009 442 E CA 0.246 56.617 56.400 -0.048 0.000 0.902 442 E CB -0.388 29.289 29.700 -0.039 0.000 0.972 442 E HN 0.716 nan 8.360 nan 0.000 0.439 443 G N 4.018 112.815 108.800 -0.005 0.000 2.155 443 G HA2 -0.316 3.647 3.960 0.005 0.000 0.257 443 G HA3 -0.316 3.647 3.960 0.005 0.000 0.257 443 G C -0.119 174.712 174.900 -0.114 0.000 0.983 443 G CA 0.123 45.232 45.100 0.016 0.000 0.676 443 G HN 0.558 nan 8.290 nan 0.000 0.528 444 F N 2.230 121.818 119.950 -0.603 0.000 2.533 444 F HA 0.486 5.016 4.527 0.005 0.000 0.378 444 F C 0.608 176.107 175.800 -0.502 0.000 1.070 444 F CA -0.842 56.509 58.000 -1.081 0.000 1.172 444 F CB 0.565 38.993 39.000 -0.954 0.000 1.085 444 F HN 0.558 nan 8.300 nan 0.000 0.552 445 V N 6.399 125.962 119.914 -0.585 0.000 2.680 445 V HA 0.899 5.022 4.120 0.005 0.000 0.309 445 V C -0.675 175.158 176.094 -0.436 0.000 1.052 445 V CA -0.553 61.478 62.300 -0.450 0.000 0.908 445 V CB 0.954 32.655 31.823 -0.202 0.000 1.001 445 V HN 0.849 nan 8.190 nan 0.000 0.431 446 V N 0.809 120.532 119.914 -0.318 0.000 3.167 446 V HA 0.748 4.870 4.120 0.005 0.000 0.310 446 V C -0.722 175.329 176.094 -0.070 0.000 1.207 446 V CA -1.089 61.162 62.300 -0.081 0.000 1.059 446 V CB 2.186 33.901 31.823 -0.179 0.000 1.079 446 V HN 0.977 nan 8.190 nan 0.000 0.446 447 K N 0.976 121.332 120.400 -0.073 0.000 2.221 447 K HA 0.841 5.164 4.320 0.005 0.000 0.258 447 K C -0.740 175.743 176.600 -0.195 0.000 0.944 447 K CA -0.347 55.799 56.287 -0.235 0.000 0.823 447 K CB 2.095 34.401 32.500 -0.323 0.000 1.113 447 K HN 1.134 nan 8.250 nan 0.000 0.431 448 A N 3.115 125.740 122.820 -0.325 0.000 2.293 448 A HA 0.273 4.596 4.320 0.005 0.000 0.312 448 A C -0.740 176.748 177.584 -0.161 0.000 1.309 448 A CA -0.626 51.151 52.037 -0.432 0.000 0.839 448 A CB 0.440 18.951 19.000 -0.815 0.000 1.155 448 A HN 0.655 nan 8.150 nan 0.000 0.501 449 K N 2.679 123.020 120.400 -0.099 0.000 2.284 449 K HA 0.348 4.671 4.320 0.005 0.000 0.287 449 K C 0.220 176.866 176.600 0.078 0.000 1.081 449 K CA 0.034 56.320 56.287 -0.001 0.000 0.910 449 K CB 0.743 33.222 32.500 -0.035 0.000 1.088 449 K HN 0.493 nan 8.250 nan 0.000 0.478 450 S N 3.751 119.536 115.700 0.141 0.000 2.563 450 S HA -0.005 4.468 4.470 0.005 0.000 0.294 450 S C 0.562 175.099 174.600 -0.105 0.000 1.279 450 S CA 0.056 58.241 58.200 -0.026 0.000 1.069 450 S CB 0.313 63.512 63.200 -0.002 0.000 0.828 450 S HN 0.761 nan 8.310 nan 0.000 0.497 451 K N 2.747 123.029 120.400 -0.196 0.000 2.487 451 K HA 0.091 4.414 4.320 0.005 0.000 0.192 451 K C 0.234 176.769 176.600 -0.109 0.000 1.027 451 K CA 0.109 56.316 56.287 -0.132 0.000 1.054 451 K CB -0.078 32.332 32.500 -0.150 0.000 0.824 451 K HN 0.699 nan 8.250 nan 0.000 0.510 452 K N 0.836 121.168 120.400 -0.113 0.000 3.077 452 K HA -0.176 4.146 4.320 0.005 0.000 0.264 452 K C -0.846 175.727 176.600 -0.046 0.000 1.008 452 K CA 0.375 56.623 56.287 -0.066 0.000 0.740 452 K CB -1.442 31.033 32.500 -0.043 0.000 1.273 452 K HN 0.207 nan 8.250 nan 0.000 0.477 453 I N 1.295 121.843 120.570 -0.036 0.000 2.331 453 I HA 0.203 4.376 4.170 0.005 0.000 0.292 453 I C -1.795 174.370 176.117 0.080 0.000 0.998 453 I CA -2.454 58.838 61.300 -0.014 0.000 1.267 453 I CB 0.968 38.888 38.000 -0.135 0.000 1.386 453 I HN -0.097 nan 8.210 nan 0.000 0.476 454 P HA 0.037 nan 4.420 nan 0.000 0.266 454 P C -0.890 176.464 177.300 0.091 0.000 1.195 454 P CA -0.245 62.881 63.100 0.043 0.000 0.768 454 P CB 0.519 32.231 31.700 0.020 0.000 0.838 455 L N 2.946 124.186 121.223 0.027 0.000 2.313 455 L HA 0.620 4.963 4.340 0.005 0.000 0.283 455 L C 0.534 177.403 176.870 -0.001 0.000 1.013 455 L CA -0.190 54.648 54.840 -0.003 0.000 0.816 455 L CB 0.921 42.894 42.059 -0.142 0.000 1.236 455 L HN 0.473 nan 8.230 nan 0.000 0.419 456 G N 2.867 111.679 108.800 0.020 0.000 2.636 456 G HA2 0.423 4.386 3.960 0.005 0.000 0.246 456 G HA3 0.423 4.386 3.960 0.005 0.000 0.246 456 G C 0.108 175.009 174.900 0.002 0.000 1.216 456 G CA -0.129 44.981 45.100 0.016 0.000 0.854 456 G HN 0.962 nan 8.290 nan 0.000 0.572 457 G N -1.067 107.736 108.800 0.006 0.000 2.569 457 G HA2 0.412 4.375 3.960 0.005 0.000 0.249 457 G HA3 0.412 4.375 3.960 0.005 0.000 0.249 457 G C 0.162 175.068 174.900 0.010 0.000 1.216 457 G CA -0.786 44.316 45.100 0.003 0.000 0.845 457 G HN 0.648 nan 8.290 nan 0.000 0.568 458 I N 3.007 123.581 120.570 0.006 0.000 2.581 458 I HA 0.073 4.246 4.170 0.005 0.000 0.285 458 I C -1.206 174.926 176.117 0.025 0.000 1.129 458 I CA -1.148 60.160 61.300 0.014 0.000 1.397 458 I CB 0.549 38.554 38.000 0.009 0.000 1.399 458 I HN 0.318 nan 8.210 nan 0.000 0.537 459 P HA 0.097 nan 4.420 nan 0.000 0.269 459 P C 0.043 177.367 177.300 0.039 0.000 1.217 459 P CA 0.116 63.243 63.100 0.045 0.000 0.783 459 P CB 0.595 32.339 31.700 0.073 0.000 0.898 460 S N 0.000 115.720 115.700 0.033 0.000 2.498 460 S HA 0.000 4.473 4.470 0.005 0.000 0.327 460 S CA 0.000 58.215 58.200 0.024 0.000 1.107 460 S CB 0.000 63.217 63.200 0.028 0.000 0.593 460 S HN 0.000 nan 8.310 nan 0.000 0.517