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 1dvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE VHHPPSYVAH LASDFGVRVF QQVAQASKDR NVVFSPYGVA SVLAMLQLTT DATA SEQUENCE GGETQQQIQA AMGFKIDDKG MAPALRHLYK ELMGPWNKDE ISTTDAIFVQ DATA SEQUENCE RDLKLVQGFM PHFFRLFRST VKQVDFSEVE RARFIINDWV KTHTKGMISN DATA SEQUENCE LLGKGAVDQL TRLVLVNALY FNGQWKTPFP DSSTHRRLFH KSDGSTVSVP DATA SEQUENCE MMAQTNKFNY TEFTTPDGHY YDILELPYHG DTLSMFIAAP YEKEVPLSAL DATA SEQUENCE TNILSAQLIS HWKGNMTRLP RLLVLPKFSL ETEVDLRKPL ENLGMTDMFR DATA SEQUENCE QFQADFTSLS DQEPLHVAQA LQKVKIEVNE SGTVASSSTA VIVSARMAPE DATA SEQUENCE EIIMDRPFLF VVRHNPTGTV LFMGQVMEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.057 176.094 -0.062 0.000 1.182 1 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 1 V CB 0.000 31.778 31.823 -0.074 0.000 1.184 2 H N 0.635 119.697 119.070 -0.014 0.000 2.836 2 H HA 0.286 4.850 4.556 0.012 0.000 0.368 2 H C -0.005 175.366 175.328 0.072 0.000 1.164 2 H CA 1.160 57.230 56.048 0.037 0.000 1.425 2 H CB 0.416 30.204 29.762 0.044 0.000 1.414 2 H HN 0.974 nan 8.280 nan 0.000 0.614 3 H N 4.102 123.277 119.070 0.175 0.000 3.138 3 H HA 0.011 4.574 4.556 0.012 0.000 0.275 3 H C -1.643 173.729 175.328 0.074 0.000 0.997 3 H CA -1.588 54.510 56.048 0.083 0.000 1.460 3 H CB 0.376 30.171 29.762 0.054 0.000 1.524 3 H HN 0.376 nan 8.280 nan 0.000 0.532 4 P HA -0.184 nan 4.420 nan 0.000 0.217 4 P C -1.414 175.748 177.300 -0.231 0.000 1.158 4 P CA 1.668 64.674 63.100 -0.156 0.000 0.887 4 P CB -0.459 31.164 31.700 -0.128 0.000 0.792 5 P HA -0.090 nan 4.420 nan 0.000 0.218 5 P C 1.589 178.791 177.300 -0.162 0.000 1.149 5 P CA 1.678 64.548 63.100 -0.384 0.000 0.817 5 P CB -0.414 30.950 31.700 -0.561 0.000 0.785 6 S N -1.709 113.950 115.700 -0.068 0.000 2.368 6 S HA -0.180 4.298 4.470 0.012 0.000 0.224 6 S C 1.769 176.377 174.600 0.014 0.000 1.029 6 S CA 0.859 59.090 58.200 0.052 0.000 0.988 6 S CB -1.151 62.132 63.200 0.137 0.000 0.838 6 S HN 0.175 nan 8.310 nan 0.000 0.462 7 Y N 3.242 123.483 120.300 -0.098 0.000 2.070 7 Y HA -0.222 4.336 4.550 0.013 0.000 0.280 7 Y C 2.386 178.221 175.900 -0.107 0.000 1.148 7 Y CA 1.753 59.793 58.100 -0.100 0.000 1.125 7 Y CB -0.868 37.537 38.460 -0.093 0.000 0.975 7 Y HN 0.122 nan 8.280 nan 0.000 0.492 8 V N -0.680 119.004 119.914 -0.383 0.000 2.626 8 V HA -0.076 4.051 4.120 0.012 0.000 0.252 8 V C 2.327 178.224 176.094 -0.328 0.000 1.067 8 V CA 1.508 63.485 62.300 -0.539 0.000 1.081 8 V CB -1.864 29.694 31.823 -0.443 0.000 0.686 8 V HN 0.478 nan 8.190 nan 0.000 0.468 9 A N 0.258 122.977 122.820 -0.170 0.000 1.902 9 A HA -0.241 4.086 4.320 0.012 0.000 0.217 9 A C 2.167 179.715 177.584 -0.061 0.000 1.181 9 A CA 2.185 54.188 52.037 -0.057 0.000 0.623 9 A CB -1.007 17.990 19.000 -0.006 0.000 0.818 9 A HN 0.794 nan 8.150 nan 0.000 0.443 10 H N -0.827 118.150 119.070 -0.154 0.000 2.363 10 H HA 0.048 4.612 4.556 0.013 0.000 0.301 10 H C 1.859 177.107 175.328 -0.133 0.000 1.074 10 H CA 1.259 57.225 56.048 -0.137 0.000 1.354 10 H CB -0.033 29.640 29.762 -0.149 0.000 1.397 10 H HN 0.247 nan 8.280 nan 0.000 0.516 11 L N 0.274 121.398 121.223 -0.165 0.000 2.042 11 L HA -0.151 4.196 4.340 0.012 0.000 0.210 11 L C 2.597 179.493 176.870 0.043 0.000 1.076 11 L CA 1.739 56.511 54.840 -0.113 0.000 0.749 11 L CB -1.555 40.288 42.059 -0.361 0.000 0.893 11 L HN 0.493 nan 8.230 nan 0.000 0.432 12 A N -1.059 121.761 122.820 -0.001 0.000 1.898 12 A HA -0.145 4.182 4.320 0.012 0.000 0.216 12 A C 2.527 180.193 177.584 0.136 0.000 1.181 12 A CA 1.810 53.937 52.037 0.151 0.000 0.620 12 A CB -0.430 18.627 19.000 0.094 0.000 0.819 12 A HN 0.441 nan 8.150 nan 0.000 0.442 13 S N -0.207 115.483 115.700 -0.015 0.000 2.371 13 S HA -0.151 4.326 4.470 0.012 0.000 0.224 13 S C 1.864 176.380 174.600 -0.141 0.000 1.029 13 S CA 1.043 59.190 58.200 -0.088 0.000 0.978 13 S CB -0.407 62.674 63.200 -0.197 0.000 0.833 13 S HN 0.730 nan 8.310 nan 0.000 0.466 14 D N 0.611 120.862 120.400 -0.248 0.000 2.116 14 D HA -0.185 4.463 4.640 0.012 0.000 0.193 14 D C 1.828 178.126 176.300 -0.003 0.000 0.998 14 D CA 1.173 55.063 54.000 -0.182 0.000 0.836 14 D CB -0.146 40.575 40.800 -0.131 0.000 0.951 14 D HN 0.372 nan 8.370 nan 0.000 0.449 15 F N 1.278 121.206 119.950 -0.036 0.000 2.084 15 F HA 0.019 4.554 4.527 0.013 0.000 0.296 15 F C 2.311 178.140 175.800 0.048 0.000 1.111 15 F CA 2.269 60.276 58.000 0.012 0.000 1.224 15 F CB -0.763 38.259 39.000 0.037 0.000 0.991 15 F HN -0.025 nan 8.300 nan 0.000 0.471 16 G N 0.005 108.771 108.800 -0.057 0.000 2.422 16 G HA2 -0.201 3.766 3.960 0.012 0.000 0.218 16 G HA3 -0.201 3.766 3.960 0.012 0.000 0.218 16 G C 1.703 176.633 174.900 0.051 0.000 1.146 16 G CA 1.190 46.269 45.100 -0.035 0.000 0.769 16 G HN 0.367 nan 8.290 nan 0.000 0.547 17 V N 0.336 120.239 119.914 -0.018 0.000 2.427 17 V HA -0.094 4.033 4.120 0.012 0.000 0.248 17 V C 2.859 178.922 176.094 -0.051 0.000 1.051 17 V CA 1.632 63.922 62.300 -0.016 0.000 1.048 17 V CB -0.402 31.359 31.823 -0.102 0.000 0.666 17 V HN 0.300 nan 8.190 nan 0.000 0.456 18 R N -0.422 120.001 120.500 -0.129 0.000 2.115 18 R HA -0.102 4.245 4.340 0.012 0.000 0.230 18 R C 2.209 178.373 176.300 -0.226 0.000 1.111 18 R CA 1.250 57.258 56.100 -0.153 0.000 0.976 18 R CB -0.361 29.863 30.300 -0.128 0.000 0.870 18 R HN 0.418 nan 8.270 nan 0.000 0.445 19 V N 0.521 120.244 119.914 -0.319 0.000 2.307 19 V HA -0.236 3.891 4.120 0.012 0.000 0.245 19 V C 1.897 177.723 176.094 -0.447 0.000 1.045 19 V CA 1.648 63.742 62.300 -0.343 0.000 1.024 19 V CB -0.569 31.087 31.823 -0.280 0.000 0.651 19 V HN 0.222 nan 8.190 nan 0.000 0.449 20 F N 1.127 120.680 119.950 -0.662 0.000 2.126 20 F HA -0.262 4.272 4.527 0.012 0.000 0.299 20 F C 2.607 178.136 175.800 -0.453 0.000 1.096 20 F CA 2.339 59.837 58.000 -0.837 0.000 1.255 20 F CB -0.438 38.210 39.000 -0.587 0.000 0.997 20 F HN 0.163 nan 8.300 nan 0.000 0.479 21 Q N -0.266 119.331 119.800 -0.338 0.000 2.197 21 Q HA -0.259 4.088 4.340 0.012 0.000 0.207 21 Q C 2.108 177.886 176.000 -0.370 0.000 0.984 21 Q CA 1.815 57.425 55.803 -0.321 0.000 0.869 21 Q CB -0.133 28.516 28.738 -0.149 0.000 0.906 21 Q HN 0.475 nan 8.270 nan 0.000 0.426 22 Q N -0.262 119.330 119.800 -0.346 0.000 2.079 22 Q HA -0.112 4.236 4.340 0.012 0.000 0.200 22 Q C 2.305 178.106 176.000 -0.331 0.000 0.974 22 Q CA 1.552 57.186 55.803 -0.281 0.000 0.840 22 Q CB -0.562 28.043 28.738 -0.222 0.000 0.898 22 Q HN 0.481 nan 8.270 nan 0.000 0.430 23 V N -0.181 119.457 119.914 -0.460 0.000 2.626 23 V HA -0.066 4.061 4.120 0.012 0.000 0.252 23 V C 2.016 177.835 176.094 -0.458 0.000 1.067 23 V CA 1.823 63.865 62.300 -0.430 0.000 1.081 23 V CB -0.605 30.945 31.823 -0.455 0.000 0.686 23 V HN 0.216 nan 8.190 nan 0.000 0.468 24 A N -0.193 122.235 122.820 -0.653 0.000 1.872 24 A HA -0.161 4.166 4.320 0.012 0.000 0.214 24 A C 2.155 179.566 177.584 -0.289 0.000 1.187 24 A CA 1.662 53.382 52.037 -0.530 0.000 0.614 24 A CB -0.605 17.986 19.000 -0.682 0.000 0.826 24 A HN 0.655 nan 8.150 nan 0.000 0.442 25 Q N -0.569 119.075 119.800 -0.259 0.000 2.291 25 Q HA -0.050 4.297 4.340 0.012 0.000 0.206 25 Q C 2.161 178.082 176.000 -0.132 0.000 0.976 25 Q CA 1.090 56.797 55.803 -0.159 0.000 0.875 25 Q CB -0.313 28.341 28.738 -0.139 0.000 0.927 25 Q HN 0.689 nan 8.270 nan 0.000 0.450 26 A N 0.202 122.929 122.820 -0.156 0.000 2.016 26 A HA 0.037 4.364 4.320 0.012 0.000 0.217 26 A C 0.840 178.364 177.584 -0.100 0.000 1.162 26 A CA 0.447 52.412 52.037 -0.121 0.000 0.662 26 A CB 0.511 19.431 19.000 -0.132 0.000 0.812 26 A HN 0.108 nan 8.150 nan 0.000 0.450 27 S N 0.059 115.690 115.700 -0.114 0.000 2.789 27 S HA 0.313 4.791 4.470 0.012 0.000 0.286 27 S C -0.496 174.059 174.600 -0.075 0.000 1.153 27 S CA -0.719 57.431 58.200 -0.082 0.000 1.084 27 S CB 1.262 64.416 63.200 -0.078 0.000 1.036 27 S HN 0.474 nan 8.310 nan 0.000 0.484 28 K N 2.306 122.676 120.400 -0.049 0.000 2.484 28 K HA -0.018 4.309 4.320 0.012 0.000 0.280 28 K C -0.431 176.158 176.600 -0.017 0.000 1.013 28 K CA 0.429 56.697 56.287 -0.031 0.000 1.029 28 K CB 0.115 32.606 32.500 -0.015 0.000 0.902 28 K HN 0.557 nan 8.250 nan 0.000 0.481 29 D N 1.581 121.977 120.400 -0.006 0.000 2.811 29 D HA -0.219 4.428 4.640 0.012 0.000 0.231 29 D C -0.249 176.054 176.300 0.005 0.000 1.157 29 D CA 0.912 54.919 54.000 0.013 0.000 0.716 29 D CB -0.727 40.089 40.800 0.026 0.000 1.077 29 D HN 0.629 nan 8.370 nan 0.000 0.428 30 R N 1.013 121.502 120.500 -0.019 0.000 2.489 30 R HA 0.106 4.453 4.340 0.012 0.000 0.287 30 R C 0.062 176.367 176.300 0.008 0.000 1.053 30 R CA 0.055 56.146 56.100 -0.016 0.000 1.036 30 R CB 0.314 30.583 30.300 -0.052 0.000 0.966 30 R HN 0.091 nan 8.270 nan 0.000 0.432 31 N N 3.407 122.120 118.700 0.023 0.000 2.406 31 N HA 0.192 4.939 4.740 0.012 0.000 0.251 31 N C -1.186 174.362 175.510 0.062 0.000 1.069 31 N CA -0.255 52.814 53.050 0.032 0.000 0.947 31 N CB 1.624 40.130 38.487 0.032 0.000 1.111 31 N HN 0.208 nan 8.380 nan 0.000 0.497 32 V N 2.617 122.589 119.914 0.096 0.000 3.225 32 V HA 0.424 4.551 4.120 0.012 0.000 0.293 32 V C -1.397 174.830 176.094 0.222 0.000 1.405 32 V CA -0.629 61.764 62.300 0.157 0.000 1.038 32 V CB 2.398 34.309 31.823 0.147 0.000 1.123 32 V HN 0.184 nan 8.190 nan 0.000 0.447 33 V N 3.685 123.767 119.914 0.280 0.000 2.628 33 V HA 0.775 4.902 4.120 0.012 0.000 0.306 33 V C -0.738 175.603 176.094 0.410 0.000 1.045 33 V CA -0.624 61.880 62.300 0.341 0.000 0.905 33 V CB 1.533 33.590 31.823 0.391 0.000 0.997 33 V HN 0.865 nan 8.190 nan 0.000 0.436 34 F N 1.611 121.668 119.950 0.178 0.000 2.645 34 F HA 0.720 5.253 4.527 0.009 0.000 0.310 34 F C -0.323 175.519 175.800 0.070 0.000 1.102 34 F CA -0.380 57.709 58.000 0.148 0.000 0.952 34 F CB 2.374 41.501 39.000 0.211 0.000 1.326 34 F HN 0.470 nan 8.300 nan 0.000 0.456 35 S N 5.075 120.242 115.700 -0.888 0.000 2.653 35 S HA 0.433 4.910 4.470 0.012 0.000 0.272 35 S C -2.360 171.777 174.600 -0.772 0.000 1.221 35 S CA -1.509 56.244 58.200 -0.745 0.000 1.149 35 S CB 1.178 63.956 63.200 -0.703 0.000 1.029 35 S HN 0.435 nan 8.310 nan 0.000 0.481 36 P HA -0.118 nan 4.420 nan 0.000 0.216 36 P C 0.874 178.156 177.300 -0.030 0.000 1.150 36 P CA 0.805 63.885 63.100 -0.032 0.000 0.837 36 P CB -0.024 31.706 31.700 0.050 0.000 0.786 37 Y N 0.460 120.645 120.300 -0.191 0.000 2.200 37 Y HA -0.080 4.477 4.550 0.012 0.000 0.290 37 Y C 2.396 178.243 175.900 -0.088 0.000 1.137 37 Y CA 2.011 60.042 58.100 -0.115 0.000 1.163 37 Y CB -1.083 37.283 38.460 -0.158 0.000 0.988 37 Y HN -0.143 nan 8.280 nan 0.000 0.518 38 G N -0.651 108.027 108.800 -0.203 0.000 2.418 38 G HA2 -0.265 3.703 3.960 0.012 0.000 0.217 38 G HA3 -0.265 3.703 3.960 0.012 0.000 0.217 38 G C 1.804 176.606 174.900 -0.164 0.000 1.158 38 G CA 1.097 46.066 45.100 -0.217 0.000 0.771 38 G HN 0.413 nan 8.290 nan 0.000 0.545 39 V N 1.247 121.069 119.914 -0.153 0.000 2.407 39 V HA 0.016 4.143 4.120 0.012 0.000 0.248 39 V C 3.085 179.289 176.094 0.183 0.000 1.055 39 V CA 2.438 64.753 62.300 0.025 0.000 1.049 39 V CB -0.516 31.355 31.823 0.079 0.000 0.662 39 V HN 0.419 nan 8.190 nan 0.000 0.455 40 A N -0.941 121.984 122.820 0.174 0.000 1.930 40 A HA -0.138 4.189 4.320 0.012 0.000 0.217 40 A C 2.434 180.037 177.584 0.032 0.000 1.175 40 A CA 2.081 54.249 52.037 0.217 0.000 0.627 40 A CB -0.712 18.423 19.000 0.226 0.000 0.815 40 A HN 0.582 nan 8.150 nan 0.000 0.443 41 S N -0.274 115.357 115.700 -0.115 0.000 2.348 41 S HA -0.139 4.339 4.470 0.012 0.000 0.221 41 S C 1.932 176.496 174.600 -0.059 0.000 1.033 41 S CA 1.583 59.720 58.200 -0.105 0.000 1.010 41 S CB -0.532 62.529 63.200 -0.232 0.000 0.891 41 S HN 0.364 nan 8.310 nan 0.000 0.442 42 V N 2.364 122.244 119.914 -0.056 0.000 2.343 42 V HA -0.113 4.014 4.120 0.012 0.000 0.247 42 V C 2.245 178.318 176.094 -0.036 0.000 1.051 42 V CA 1.197 63.467 62.300 -0.050 0.000 1.036 42 V CB -0.717 31.104 31.823 -0.005 0.000 0.654 42 V HN 0.400 nan 8.190 nan 0.000 0.451 43 L N 0.105 121.327 121.223 -0.002 0.000 2.131 43 L HA -0.123 4.225 4.340 0.012 0.000 0.210 43 L C 2.674 179.486 176.870 -0.096 0.000 1.092 43 L CA 2.108 56.922 54.840 -0.045 0.000 0.759 43 L CB -1.377 40.648 42.059 -0.056 0.000 0.903 43 L HN 0.428 nan 8.230 nan 0.000 0.435 44 A N -0.668 122.131 122.820 -0.034 0.000 1.930 44 A HA -0.180 4.148 4.320 0.012 0.000 0.217 44 A C 2.282 179.960 177.584 0.157 0.000 1.175 44 A CA 1.203 53.300 52.037 0.101 0.000 0.627 44 A CB -0.252 18.948 19.000 0.333 0.000 0.815 44 A HN 0.330 nan 8.150 nan 0.000 0.443 45 M N -1.351 118.181 119.600 -0.113 0.000 2.254 45 M HA -0.030 4.458 4.480 0.012 0.000 0.265 45 M C 2.057 178.396 176.300 0.065 0.000 1.066 45 M CA 0.907 56.051 55.300 -0.261 0.000 1.123 45 M CB -0.288 32.079 32.600 -0.388 0.000 1.388 45 M HN 0.426 nan 8.290 nan 0.000 0.425 46 L N 0.818 122.054 121.223 0.021 0.000 2.131 46 L HA -0.186 4.161 4.340 0.012 0.000 0.210 46 L C 2.300 179.174 176.870 0.006 0.000 1.092 46 L CA 1.829 56.688 54.840 0.032 0.000 0.759 46 L CB -0.598 41.447 42.059 -0.023 0.000 0.903 46 L HN 0.313 nan 8.230 nan 0.000 0.435 47 Q N -0.900 118.903 119.800 0.006 0.000 2.096 47 Q HA -0.225 4.122 4.340 0.012 0.000 0.204 47 Q C 2.221 178.275 176.000 0.090 0.000 0.982 47 Q CA 1.864 57.665 55.803 -0.003 0.000 0.850 47 Q CB -0.249 28.482 28.738 -0.011 0.000 0.901 47 Q HN 0.535 nan 8.270 nan 0.000 0.422 48 L N 0.048 121.405 121.223 0.223 0.000 2.156 48 L HA -0.102 4.246 4.340 0.012 0.000 0.208 48 L C 2.608 179.759 176.870 0.468 0.000 1.095 48 L CA 1.493 56.552 54.840 0.364 0.000 0.770 48 L CB -0.591 41.748 42.059 0.467 0.000 0.914 48 L HN 0.378 nan 8.230 nan 0.000 0.439 49 T N -5.087 109.696 114.554 0.382 0.000 3.067 49 T HA -0.040 4.318 4.350 0.012 0.000 0.261 49 T C 0.984 175.741 174.700 0.094 0.000 1.110 49 T CA 0.294 62.545 62.100 0.251 0.000 1.113 49 T CB -0.073 68.955 68.868 0.267 0.000 0.917 49 T HN 0.070 nan 8.240 nan 0.000 0.499 50 T N 0.270 114.764 114.554 -0.100 0.000 2.952 50 T HA 0.684 5.041 4.350 0.012 0.000 0.286 50 T C -0.071 174.520 174.700 -0.182 0.000 1.024 50 T CA -0.070 61.785 62.100 -0.408 0.000 1.029 50 T CB 1.262 69.775 68.868 -0.591 0.000 1.094 50 T HN 0.572 nan 8.240 nan 0.000 0.515 51 G N -0.469 108.211 108.800 -0.200 0.000 2.727 51 G HA2 0.615 4.582 3.960 0.012 0.000 0.289 51 G HA3 0.615 4.582 3.960 0.012 0.000 0.289 51 G C 0.308 175.153 174.900 -0.092 0.000 1.418 51 G CA 0.163 45.208 45.100 -0.092 0.000 0.818 51 G HN 1.307 nan 8.290 nan 0.000 0.486 52 G N -0.241 108.530 108.800 -0.049 0.000 2.583 52 G HA2 -0.307 3.660 3.960 0.012 0.000 0.292 52 G HA3 -0.307 3.660 3.960 0.012 0.000 0.292 52 G C 1.010 175.879 174.900 -0.050 0.000 1.203 52 G CA 0.974 46.050 45.100 -0.040 0.000 0.987 52 G HN 0.779 nan 8.290 nan 0.000 0.554 53 E N -0.269 119.903 120.200 -0.048 0.000 2.112 53 E HA -0.035 4.323 4.350 0.012 0.000 0.190 53 E C 2.886 179.444 176.600 -0.071 0.000 0.979 53 E CA 1.353 57.725 56.400 -0.046 0.000 0.814 53 E CB -0.255 29.428 29.700 -0.028 0.000 0.762 53 E HN 0.530 nan 8.360 nan 0.000 0.460 54 T N 1.278 115.770 114.554 -0.103 0.000 2.720 54 T HA -0.243 4.114 4.350 0.012 0.000 0.268 54 T C 1.891 176.487 174.700 -0.173 0.000 1.037 54 T CA 1.533 63.539 62.100 -0.157 0.000 1.144 54 T CB -0.178 68.540 68.868 -0.250 0.000 0.864 54 T HN 0.215 nan 8.240 nan 0.000 0.444 55 Q N 0.453 120.156 119.800 -0.162 0.000 2.083 55 Q HA -0.107 4.240 4.340 0.012 0.000 0.198 55 Q C 2.403 178.337 176.000 -0.111 0.000 0.969 55 Q CA 1.196 56.914 55.803 -0.141 0.000 0.838 55 Q CB -0.103 28.573 28.738 -0.103 0.000 0.900 55 Q HN 0.539 nan 8.270 nan 0.000 0.436 56 Q N -0.227 119.522 119.800 -0.084 0.000 2.167 56 Q HA -0.183 4.164 4.340 0.012 0.000 0.202 56 Q C 1.980 177.937 176.000 -0.071 0.000 0.970 56 Q CA 1.410 57.173 55.803 -0.066 0.000 0.855 56 Q CB 0.214 28.926 28.738 -0.044 0.000 0.911 56 Q HN 0.477 nan 8.270 nan 0.000 0.438 57 Q N -0.277 119.481 119.800 -0.071 0.000 2.083 57 Q HA -0.113 4.234 4.340 0.012 0.000 0.198 57 Q C 2.005 177.960 176.000 -0.075 0.000 0.969 57 Q CA 1.063 56.834 55.803 -0.054 0.000 0.838 57 Q CB 0.065 28.782 28.738 -0.036 0.000 0.900 57 Q HN 0.440 nan 8.270 nan 0.000 0.436 58 I N 0.767 121.266 120.570 -0.119 0.000 2.179 58 I HA -0.316 3.861 4.170 0.012 0.000 0.242 58 I C 2.279 178.234 176.117 -0.270 0.000 1.088 58 I CA 1.375 62.567 61.300 -0.180 0.000 1.357 58 I CB -0.292 37.586 38.000 -0.204 0.000 1.051 58 I HN 0.246 nan 8.210 nan 0.000 0.409 59 Q N 0.664 120.321 119.800 -0.238 0.000 2.124 59 Q HA -0.168 4.179 4.340 0.012 0.000 0.202 59 Q C 2.431 178.308 176.000 -0.205 0.000 0.977 59 Q CA 1.636 57.276 55.803 -0.272 0.000 0.850 59 Q CB -0.291 28.343 28.738 -0.174 0.000 0.901 59 Q HN 0.584 nan 8.270 nan 0.000 0.429 60 A N 1.245 123.992 122.820 -0.122 0.000 1.873 60 A HA -0.095 4.232 4.320 0.012 0.000 0.215 60 A C 2.328 179.881 177.584 -0.052 0.000 1.186 60 A CA 1.548 53.547 52.037 -0.063 0.000 0.616 60 A CB -0.873 18.108 19.000 -0.032 0.000 0.823 60 A HN 0.386 nan 8.150 nan 0.000 0.442 61 A N -0.512 122.279 122.820 -0.050 0.000 1.877 61 A HA -0.120 4.207 4.320 0.012 0.000 0.216 61 A C 2.259 179.845 177.584 0.003 0.000 1.186 61 A CA 1.847 53.910 52.037 0.044 0.000 0.620 61 A CB -0.555 18.526 19.000 0.135 0.000 0.822 61 A HN 0.522 nan 8.150 nan 0.000 0.443 62 M N -1.697 117.689 119.600 -0.356 0.000 2.394 62 M HA 0.057 4.545 4.480 0.012 0.000 0.264 62 M C 1.565 177.697 176.300 -0.280 0.000 1.073 62 M CA 1.059 55.968 55.300 -0.653 0.000 1.111 62 M CB -0.192 31.691 32.600 -1.196 0.000 1.401 62 M HN 0.694 nan 8.290 nan 0.000 0.448 63 G N 1.723 110.422 108.800 -0.169 0.000 2.148 63 G HA2 -0.286 3.681 3.960 0.012 0.000 0.254 63 G HA3 -0.286 3.681 3.960 0.012 0.000 0.254 63 G C -0.100 174.880 174.900 0.134 0.000 0.981 63 G CA 0.476 45.588 45.100 0.020 0.000 0.670 63 G HN 0.591 nan 8.290 nan 0.000 0.528 64 F N -2.377 117.539 119.950 -0.057 0.000 2.741 64 F HA 0.780 5.314 4.527 0.012 0.000 0.311 64 F C -1.030 174.742 175.800 -0.047 0.000 1.149 64 F CA -2.007 55.974 58.000 -0.032 0.000 0.930 64 F CB 0.817 39.794 39.000 -0.039 0.000 1.312 64 F HN -0.015 nan 8.300 nan 0.000 0.450 65 K N 2.263 122.803 120.400 0.233 0.000 2.323 65 K HA 0.417 4.744 4.320 0.012 0.000 0.259 65 K C 0.071 176.818 176.600 0.245 0.000 0.947 65 K CA -0.794 55.557 56.287 0.106 0.000 0.819 65 K CB 2.900 35.437 32.500 0.060 0.000 1.109 65 K HN 0.763 nan 8.250 nan 0.000 0.429 66 I N 1.942 122.628 120.570 0.194 0.000 2.454 66 I HA -0.234 3.943 4.170 0.012 0.000 0.254 66 I C 1.451 177.579 176.117 0.018 0.000 1.156 66 I CA 1.686 63.075 61.300 0.148 0.000 1.433 66 I CB -0.093 37.992 38.000 0.141 0.000 1.082 66 I HN 0.664 nan 8.210 nan 0.000 0.432 67 D N 0.376 120.809 120.400 0.055 0.000 2.224 67 D HA -0.096 4.551 4.640 0.012 0.000 0.205 67 D C 0.325 176.654 176.300 0.048 0.000 0.965 67 D CA 0.428 54.467 54.000 0.065 0.000 0.852 67 D CB -0.225 40.643 40.800 0.113 0.000 0.947 67 D HN 0.337 nan 8.370 nan 0.000 0.494 68 D N 1.163 121.596 120.400 0.054 0.000 2.472 68 D HA -0.082 4.565 4.640 0.012 0.000 0.237 68 D C 0.595 176.904 176.300 0.014 0.000 1.141 68 D CA 0.182 54.208 54.000 0.043 0.000 0.875 68 D CB 0.485 41.327 40.800 0.070 0.000 1.192 68 D HN -0.046 nan 8.370 nan 0.000 0.450 69 K N 1.100 121.503 120.400 0.005 0.000 2.440 69 K HA 0.030 4.357 4.320 0.012 0.000 0.275 69 K C 0.973 177.557 176.600 -0.027 0.000 1.082 69 K CA 0.917 57.195 56.287 -0.014 0.000 1.135 69 K CB -0.232 32.260 32.500 -0.014 0.000 0.864 69 K HN 0.669 nan 8.250 nan 0.000 0.479 70 G N 4.115 112.888 108.800 -0.044 0.000 2.179 70 G HA2 -0.276 3.691 3.960 0.012 0.000 0.260 70 G HA3 -0.276 3.691 3.960 0.012 0.000 0.260 70 G C 0.820 175.679 174.900 -0.069 0.000 0.977 70 G CA 0.346 45.412 45.100 -0.057 0.000 0.641 70 G HN 0.557 nan 8.290 nan 0.000 0.533 71 M N 0.479 120.038 119.600 -0.068 0.000 2.081 71 M HA 0.165 4.652 4.480 0.012 0.000 0.261 71 M C 3.033 179.219 176.300 -0.190 0.000 1.075 71 M CA 2.360 57.598 55.300 -0.103 0.000 1.133 71 M CB -1.515 31.065 32.600 -0.033 0.000 1.330 71 M HN 0.615 nan 8.290 nan 0.000 0.414 72 A N 0.451 123.136 122.820 -0.225 0.000 1.902 72 A HA -0.097 4.230 4.320 0.012 0.000 0.217 72 A C -0.321 177.089 177.584 -0.290 0.000 1.181 72 A CA 1.447 53.273 52.037 -0.352 0.000 0.623 72 A CB -2.060 16.652 19.000 -0.480 0.000 0.818 72 A HN 0.321 nan 8.150 nan 0.000 0.443 73 P HA -0.113 nan 4.420 nan 0.000 0.216 73 P C 1.730 178.955 177.300 -0.124 0.000 1.150 73 P CA 1.896 64.905 63.100 -0.152 0.000 0.837 73 P CB -0.076 31.558 31.700 -0.110 0.000 0.786 74 A N -0.772 121.969 122.820 -0.132 0.000 1.898 74 A HA -0.143 4.184 4.320 0.012 0.000 0.216 74 A C 2.208 179.659 177.584 -0.221 0.000 1.181 74 A CA 1.288 53.249 52.037 -0.126 0.000 0.620 74 A CB -1.624 17.305 19.000 -0.117 0.000 0.819 74 A HN 0.108 nan 8.150 nan 0.000 0.442 75 L N -1.415 119.616 121.223 -0.321 0.000 2.083 75 L HA -0.159 4.188 4.340 0.012 0.000 0.209 75 L C 2.868 179.206 176.870 -0.886 0.000 1.083 75 L CA 1.330 55.863 54.840 -0.511 0.000 0.752 75 L CB -0.299 41.490 42.059 -0.450 0.000 0.899 75 L HN 0.352 nan 8.230 nan 0.000 0.433 76 R N -1.361 118.802 120.500 -0.562 0.000 2.073 76 R HA -0.169 4.178 4.340 0.012 0.000 0.229 76 R C 2.294 178.543 176.300 -0.085 0.000 1.120 76 R CA 1.184 57.091 56.100 -0.322 0.000 0.967 76 R CB -0.338 29.920 30.300 -0.070 0.000 0.862 76 R HN 0.412 nan 8.270 nan 0.000 0.436 77 H N -0.365 118.601 119.070 -0.174 0.000 2.421 77 H HA -0.132 4.431 4.556 0.012 0.000 0.298 77 H C 1.883 177.184 175.328 -0.044 0.000 1.087 77 H CA 1.067 57.074 56.048 -0.069 0.000 1.330 77 H CB 0.279 29.987 29.762 -0.091 0.000 1.388 77 H HN 0.097 nan 8.280 nan 0.000 0.526 78 L N 0.309 121.467 121.223 -0.108 0.000 2.072 78 L HA -0.164 4.183 4.340 0.012 0.000 0.205 78 L C 1.671 178.541 176.870 0.000 0.000 1.079 78 L CA 1.320 56.084 54.840 -0.127 0.000 0.752 78 L CB -0.870 41.076 42.059 -0.189 0.000 0.906 78 L HN 0.236 nan 8.230 nan 0.000 0.436 79 Y N 0.592 120.942 120.300 0.084 0.000 2.114 79 Y HA -0.263 4.294 4.550 0.012 0.000 0.282 79 Y C 2.512 178.441 175.900 0.049 0.000 1.165 79 Y CA 1.581 59.731 58.100 0.083 0.000 1.148 79 Y CB -1.039 37.487 38.460 0.110 0.000 0.972 79 Y HN 0.235 nan 8.280 nan 0.000 0.504 80 K N 0.035 120.593 120.400 0.263 0.000 2.057 80 K HA -0.153 4.174 4.320 0.012 0.000 0.206 80 K C 1.938 178.683 176.600 0.242 0.000 1.050 80 K CA 1.509 57.934 56.287 0.232 0.000 0.935 80 K CB -0.204 32.470 32.500 0.290 0.000 0.715 80 K HN 0.437 nan 8.250 nan 0.000 0.439 81 E N 0.964 121.334 120.200 0.283 0.000 2.072 81 E HA -0.135 4.223 4.350 0.012 0.000 0.191 81 E C 2.132 178.779 176.600 0.079 0.000 0.985 81 E CA 0.829 57.456 56.400 0.379 0.000 0.801 81 E CB -0.064 29.802 29.700 0.277 0.000 0.750 81 E HN 0.255 nan 8.360 nan 0.000 0.452 82 L N 0.201 121.340 121.223 -0.140 0.000 2.056 82 L HA -0.125 4.222 4.340 0.012 0.000 0.207 82 L C 2.491 179.215 176.870 -0.242 0.000 1.078 82 L CA 0.998 55.614 54.840 -0.374 0.000 0.749 82 L CB -0.225 41.623 42.059 -0.351 0.000 0.901 82 L HN 0.174 nan 8.230 nan 0.000 0.433 83 M N -0.429 119.075 119.600 -0.161 0.000 2.556 83 M HA 0.095 4.582 4.480 0.012 0.000 0.245 83 M C 1.087 177.167 176.300 -0.367 0.000 1.128 83 M CA 0.014 55.212 55.300 -0.169 0.000 1.069 83 M CB -0.385 32.178 32.600 -0.061 0.000 1.469 83 M HN 0.196 nan 8.290 nan 0.000 0.494 84 G N 1.784 110.165 108.800 -0.698 0.000 2.353 84 G HA2 0.053 4.020 3.960 0.012 0.000 0.239 84 G HA3 0.053 4.020 3.960 0.012 0.000 0.239 84 G C -2.121 172.037 174.900 -1.237 0.000 1.295 84 G CA -0.900 43.234 45.100 -1.610 0.000 0.884 84 G HN 0.154 nan 8.290 nan 0.000 0.537 85 P HA -0.121 nan 4.420 nan 0.000 0.221 85 P C 1.346 178.548 177.300 -0.164 0.000 1.145 85 P CA 1.324 64.248 63.100 -0.293 0.000 0.795 85 P CB 0.034 31.677 31.700 -0.094 0.000 0.775 86 W N -1.003 120.325 121.300 0.046 0.000 2.538 86 W HA 0.013 4.681 4.660 0.013 0.000 0.254 86 W C 1.220 177.768 176.519 0.049 0.000 1.249 86 W CA 0.288 57.657 57.345 0.041 0.000 1.253 86 W CB -2.084 27.405 29.460 0.049 0.000 1.130 86 W HN -0.103 nan 8.180 nan 0.000 0.618 87 N N 1.285 119.928 118.700 -0.095 0.000 2.463 87 N HA -0.092 4.656 4.740 0.012 0.000 0.181 87 N C 1.167 176.685 175.510 0.013 0.000 1.078 87 N CA 1.521 54.594 53.050 0.038 0.000 0.902 87 N CB -0.123 38.361 38.487 -0.004 0.000 0.970 87 N HN 0.398 nan 8.380 nan 0.000 0.451 88 K N -0.181 120.191 120.400 -0.048 0.000 8.623 88 K HA -0.187 4.140 4.320 0.012 0.000 0.494 88 K C -0.706 175.872 176.600 -0.035 0.000 0.366 88 K CA 1.886 58.103 56.287 -0.117 0.000 1.954 88 K CB -1.153 31.152 32.500 -0.326 0.000 0.699 88 K HN 0.155 nan 8.250 nan 0.000 0.968 89 D N 1.594 122.021 120.400 0.045 0.000 2.372 89 D HA 0.052 4.700 4.640 0.012 0.000 0.243 89 D C -0.114 176.203 176.300 0.029 0.000 1.121 89 D CA 0.228 54.293 54.000 0.108 0.000 0.898 89 D CB 1.325 42.235 40.800 0.183 0.000 1.202 89 D HN 0.288 nan 8.370 nan 0.000 0.428 90 E N 1.561 121.729 120.200 -0.053 0.000 2.191 90 E HA 0.460 4.817 4.350 0.012 0.000 0.278 90 E C -0.960 175.681 176.600 0.069 0.000 0.972 90 E CA -0.561 55.832 56.400 -0.012 0.000 0.804 90 E CB 0.959 30.658 29.700 -0.001 0.000 1.110 90 E HN 0.336 nan 8.360 nan 0.000 0.394 91 I N 2.779 123.407 120.570 0.097 0.000 2.545 91 I HA 0.261 4.438 4.170 0.012 0.000 0.292 91 I C -0.665 175.522 176.117 0.116 0.000 1.040 91 I CA -0.683 60.706 61.300 0.148 0.000 1.068 91 I CB 2.187 40.222 38.000 0.059 0.000 1.251 91 I HN 0.349 nan 8.210 nan 0.000 0.424 92 S N 3.741 119.557 115.700 0.194 0.000 2.647 92 S HA 0.583 5.060 4.470 0.012 0.000 0.300 92 S C -0.888 173.808 174.600 0.160 0.000 1.129 92 S CA -0.339 57.949 58.200 0.147 0.000 1.029 92 S CB 1.421 64.704 63.200 0.138 0.000 1.007 92 S HN 0.665 nan 8.310 nan 0.000 0.484 93 T N 3.439 118.060 114.554 0.113 0.000 2.881 93 T HA 0.738 5.095 4.350 0.012 0.000 0.290 93 T C -1.324 173.382 174.700 0.010 0.000 1.000 93 T CA -0.176 61.996 62.100 0.120 0.000 0.978 93 T CB 1.301 70.317 68.868 0.247 0.000 0.997 93 T HN 0.620 nan 8.240 nan 0.000 0.443 94 T N 4.349 118.919 114.554 0.027 0.000 2.952 94 T HA 0.504 4.861 4.350 0.012 0.000 0.305 94 T C -1.436 173.360 174.700 0.161 0.000 1.064 94 T CA -0.925 61.184 62.100 0.014 0.000 1.008 94 T CB 1.649 70.492 68.868 -0.041 0.000 1.078 94 T HN 0.541 nan 8.240 nan 0.000 0.459 95 D N 1.017 121.456 120.400 0.065 0.000 2.272 95 D HA 0.776 5.424 4.640 0.012 0.000 0.247 95 D C -0.588 175.657 176.300 -0.091 0.000 0.990 95 D CA -0.438 53.570 54.000 0.014 0.000 0.931 95 D CB 2.240 42.973 40.800 -0.112 0.000 1.195 95 D HN 0.779 nan 8.370 nan 0.000 0.477 96 A N 1.035 123.638 122.820 -0.363 0.000 2.566 96 A HA 0.558 4.885 4.320 0.012 0.000 0.297 96 A C -1.494 175.714 177.584 -0.627 0.000 1.059 96 A CA -0.668 50.933 52.037 -0.726 0.000 0.691 96 A CB 1.256 19.225 19.000 -1.718 0.000 1.282 96 A HN 0.518 nan 8.150 nan 0.000 0.401 97 I N 1.766 121.931 120.570 -0.675 0.000 2.389 97 I HA 0.685 4.862 4.170 0.012 0.000 0.288 97 I C -1.832 173.901 176.117 -0.641 0.000 0.999 97 I CA -0.920 60.052 61.300 -0.546 0.000 1.129 97 I CB 0.679 38.264 38.000 -0.692 0.000 1.288 97 I HN 0.531 nan 8.210 nan 0.000 0.444 98 F N 7.568 127.401 119.950 -0.195 0.000 2.375 98 F HA 0.460 4.995 4.527 0.014 0.000 0.361 98 F C 0.058 175.866 175.800 0.014 0.000 1.117 98 F CA -0.743 57.194 58.000 -0.104 0.000 1.037 98 F CB 1.621 40.599 39.000 -0.038 0.000 1.192 98 F HN 0.184 nan 8.300 nan 0.000 0.452 99 V N 0.470 120.446 119.914 0.104 0.000 2.715 99 V HA 0.578 4.706 4.120 0.012 0.000 0.310 99 V C -0.397 175.769 176.094 0.119 0.000 1.054 99 V CA -1.235 61.127 62.300 0.103 0.000 0.928 99 V CB 1.662 33.469 31.823 -0.026 0.000 1.007 99 V HN 0.611 nan 8.190 nan 0.000 0.437 100 Q N 3.125 123.047 119.800 0.203 0.000 2.244 100 Q HA 0.162 4.509 4.340 0.012 0.000 0.278 100 Q C 1.515 177.531 176.000 0.026 0.000 1.093 100 Q CA 0.836 56.727 55.803 0.146 0.000 0.916 100 Q CB 0.994 29.850 28.738 0.197 0.000 1.159 100 Q HN 0.894 nan 8.270 nan 0.000 0.384 101 R N 2.701 123.189 120.500 -0.020 0.000 2.139 101 R HA -0.208 4.139 4.340 0.012 0.000 0.243 101 R C 0.684 176.978 176.300 -0.009 0.000 1.145 101 R CA 1.743 57.830 56.100 -0.022 0.000 0.976 101 R CB -0.239 30.039 30.300 -0.036 0.000 0.866 101 R HN 0.546 nan 8.270 nan 0.000 0.449 102 D N 1.082 121.481 120.400 -0.001 0.000 2.078 102 D HA -0.079 4.568 4.640 0.012 0.000 0.193 102 D C 0.630 176.927 176.300 -0.004 0.000 0.990 102 D CA 0.623 54.624 54.000 0.001 0.000 0.827 102 D CB -0.299 40.506 40.800 0.009 0.000 0.975 102 D HN 0.040 nan 8.370 nan 0.000 0.451 103 L N 2.118 123.338 121.223 -0.006 0.000 2.908 103 L HA -0.147 4.200 4.340 0.012 0.000 0.288 103 L C 0.524 177.377 176.870 -0.029 0.000 1.067 103 L CA 0.704 55.528 54.840 -0.026 0.000 1.021 103 L CB -0.503 41.531 42.059 -0.041 0.000 1.453 103 L HN 0.043 nan 8.230 nan 0.000 0.448 104 K N 6.433 126.820 120.400 -0.022 0.000 2.307 104 K HA 0.087 4.414 4.320 0.012 0.000 0.285 104 K C -0.372 176.213 176.600 -0.025 0.000 1.073 104 K CA -0.137 56.141 56.287 -0.014 0.000 0.996 104 K CB -0.102 32.395 32.500 -0.006 0.000 0.994 104 K HN 0.552 nan 8.250 nan 0.000 0.452 105 L N 4.324 125.535 121.223 -0.019 0.000 2.397 105 L HA 0.143 4.490 4.340 0.012 0.000 0.271 105 L C 0.663 177.545 176.870 0.019 0.000 1.148 105 L CA -0.831 53.989 54.840 -0.034 0.000 0.825 105 L CB 1.062 43.121 42.059 0.001 0.000 1.117 105 L HN 0.206 nan 8.230 nan 0.000 0.456 106 V N 2.736 122.653 119.914 0.005 0.000 2.814 106 V HA -0.147 3.980 4.120 0.012 0.000 0.307 106 V C 0.684 176.855 176.094 0.129 0.000 1.089 106 V CA 0.206 62.543 62.300 0.062 0.000 1.212 106 V CB 0.822 32.684 31.823 0.064 0.000 0.912 106 V HN 0.847 nan 8.190 nan 0.000 0.497 107 Q N 3.353 123.211 119.800 0.097 0.000 2.286 107 Q HA 0.281 4.628 4.340 0.012 0.000 0.290 107 Q C 1.197 177.274 176.000 0.128 0.000 1.049 107 Q CA 0.887 56.749 55.803 0.098 0.000 0.923 107 Q CB 0.214 28.990 28.738 0.062 0.000 1.183 107 Q HN 1.152 nan 8.270 nan 0.000 0.383 108 G N 3.608 112.488 108.800 0.133 0.000 2.253 108 G HA2 -0.384 3.583 3.960 0.012 0.000 0.251 108 G HA3 -0.384 3.583 3.960 0.012 0.000 0.251 108 G C 0.246 175.271 174.900 0.208 0.000 0.998 108 G CA 0.332 45.511 45.100 0.131 0.000 0.621 108 G HN 0.751 nan 8.290 nan 0.000 0.524 109 F N 1.462 121.496 119.950 0.140 0.000 2.010 109 F HA 0.025 4.559 4.527 0.012 0.000 0.296 109 F C 2.953 178.898 175.800 0.242 0.000 1.146 109 F CA 2.888 61.009 58.000 0.202 0.000 1.181 109 F CB -0.444 38.639 39.000 0.139 0.000 0.965 109 F HN 0.218 nan 8.300 nan 0.000 0.480 110 M N 0.672 120.382 119.600 0.184 0.000 2.088 110 M HA -0.210 4.277 4.480 0.012 0.000 0.256 110 M C -0.457 175.888 176.300 0.074 0.000 1.071 110 M CA 2.703 58.050 55.300 0.078 0.000 1.097 110 M CB -2.121 30.577 32.600 0.163 0.000 1.315 110 M HN 0.171 nan 8.290 nan 0.000 0.406 111 P HA -0.160 nan 4.420 nan 0.000 0.221 111 P C 0.982 178.398 177.300 0.193 0.000 1.150 111 P CA 1.729 64.913 63.100 0.140 0.000 0.800 111 P CB -0.292 31.468 31.700 0.101 0.000 0.787 112 H N -0.606 118.476 119.070 0.019 0.000 2.403 112 H HA -0.033 4.531 4.556 0.012 0.000 0.298 112 H C 1.799 177.095 175.328 -0.054 0.000 1.059 112 H CA 0.933 56.970 56.048 -0.017 0.000 1.363 112 H CB -1.019 28.727 29.762 -0.026 0.000 1.410 112 H HN -0.059 nan 8.280 nan 0.000 0.528 113 F N -0.195 119.538 119.950 -0.362 0.000 2.075 113 F HA -0.168 4.366 4.527 0.012 0.000 0.297 113 F C 2.177 177.928 175.800 -0.082 0.000 1.113 113 F CA 1.582 59.370 58.000 -0.353 0.000 1.218 113 F CB -0.753 37.900 39.000 -0.578 0.000 0.984 113 F HN 0.227 nan 8.300 nan 0.000 0.472 114 F N 1.296 121.274 119.950 0.047 0.000 2.161 114 F HA -0.201 4.333 4.527 0.012 0.000 0.300 114 F C 2.663 178.413 175.800 -0.084 0.000 1.089 114 F CA 2.064 60.080 58.000 0.027 0.000 1.282 114 F CB -0.614 38.422 39.000 0.061 0.000 1.010 114 F HN -0.072 nan 8.300 nan 0.000 0.485 115 R N 0.395 120.847 120.500 -0.079 0.000 2.091 115 R HA -0.167 4.180 4.340 0.012 0.000 0.238 115 R C 2.159 178.245 176.300 -0.357 0.000 1.136 115 R CA 2.090 58.089 56.100 -0.169 0.000 0.959 115 R CB -0.426 29.874 30.300 -0.001 0.000 0.856 115 R HN 0.439 nan 8.270 nan 0.000 0.437 116 L N -1.075 119.850 121.223 -0.497 0.000 2.127 116 L HA -0.011 4.336 4.340 0.012 0.000 0.203 116 L C 1.614 177.962 176.870 -0.871 0.000 1.080 116 L CA 0.947 55.361 54.840 -0.710 0.000 0.768 116 L CB -0.122 41.386 42.059 -0.918 0.000 0.924 116 L HN 0.175 nan 8.230 nan 0.000 0.444 117 F N -1.408 118.213 119.950 -0.550 0.000 2.720 117 F HA 0.213 4.748 4.527 0.013 0.000 0.301 117 F C 1.251 176.850 175.800 -0.336 0.000 1.103 117 F CA -0.303 57.447 58.000 -0.417 0.000 1.291 117 F CB 0.276 38.907 39.000 -0.616 0.000 1.086 117 F HN -0.125 nan 8.300 nan 0.000 0.592 118 R N -0.539 119.725 120.500 -0.393 0.000 4.021 118 R HA -0.258 4.090 4.340 0.012 0.000 0.448 118 R C 1.655 177.863 176.300 -0.152 0.000 0.916 118 R CA 1.287 57.032 56.100 -0.592 0.000 1.618 118 R CB -2.660 27.426 30.300 -0.356 0.000 2.271 118 R HN 0.450 nan 8.270 nan 0.000 0.507 119 S N 0.499 116.218 115.700 0.030 0.000 2.488 119 S HA -0.112 4.365 4.470 0.012 0.000 0.246 119 S C 0.294 175.025 174.600 0.218 0.000 0.992 119 S CA 1.193 59.472 58.200 0.132 0.000 0.963 119 S CB -0.488 62.779 63.200 0.112 0.000 0.754 119 S HN 0.434 nan 8.310 nan 0.000 0.519 120 T N 0.927 115.727 114.554 0.410 0.000 0.593 120 T HA -0.113 4.244 4.350 0.012 0.000 0.768 120 T C -0.152 174.631 174.700 0.139 0.000 0.991 120 T CA 0.145 62.479 62.100 0.391 0.000 4.047 120 T CB -1.354 67.670 68.868 0.260 0.000 2.286 120 T HN 0.429 nan 8.240 nan 0.000 0.395 121 V N 4.280 124.255 119.914 0.103 0.000 2.540 121 V HA 0.135 4.262 4.120 0.012 0.000 0.297 121 V C 0.927 176.944 176.094 -0.129 0.000 1.024 121 V CA 0.390 62.629 62.300 -0.101 0.000 1.105 121 V CB 0.740 32.525 31.823 -0.064 0.000 0.938 121 V HN 0.700 nan 8.190 nan 0.000 0.482 122 K N 4.254 124.506 120.400 -0.247 0.000 2.367 122 K HA 0.364 4.692 4.320 0.012 0.000 0.263 122 K C -0.404 176.125 176.600 -0.119 0.000 1.000 122 K CA -0.417 55.745 56.287 -0.207 0.000 0.891 122 K CB 0.943 33.210 32.500 -0.388 0.000 1.117 122 K HN 0.712 nan 8.250 nan 0.000 0.443 123 Q N 2.794 122.554 119.800 -0.066 0.000 2.322 123 Q HA 0.257 4.605 4.340 0.012 0.000 0.256 123 Q C -0.230 175.725 176.000 -0.074 0.000 0.960 123 Q CA -0.674 55.096 55.803 -0.055 0.000 0.934 123 Q CB 1.363 30.078 28.738 -0.038 0.000 1.200 123 Q HN 0.402 nan 8.270 nan 0.000 0.435 124 V N -1.251 118.575 119.914 -0.147 0.000 3.158 124 V HA 0.587 4.715 4.120 0.012 0.000 0.315 124 V C -0.952 174.938 176.094 -0.339 0.000 1.148 124 V CA -1.138 61.002 62.300 -0.268 0.000 1.042 124 V CB 2.293 33.850 31.823 -0.444 0.000 1.101 124 V HN 0.588 nan 8.190 nan 0.000 0.448 125 D N -0.027 120.181 120.400 -0.320 0.000 2.464 125 D HA 0.468 5.115 4.640 0.012 0.000 0.243 125 D C 0.192 176.361 176.300 -0.220 0.000 1.104 125 D CA -0.492 53.387 54.000 -0.203 0.000 0.883 125 D CB 0.711 41.454 40.800 -0.096 0.000 1.050 125 D HN 0.404 nan 8.370 nan 0.000 0.524 126 F N 1.273 121.207 119.950 -0.027 0.000 2.546 126 F HA -0.062 4.473 4.527 0.012 0.000 0.298 126 F C 2.453 178.234 175.800 -0.031 0.000 1.120 126 F CA 0.384 58.362 58.000 -0.037 0.000 1.456 126 F CB -0.165 38.803 39.000 -0.055 0.000 1.088 126 F HN 0.316 nan 8.300 nan 0.000 0.572 127 S N -0.746 115.021 115.700 0.112 0.000 2.419 127 S HA -0.137 4.340 4.470 0.012 0.000 0.233 127 S C 0.867 175.489 174.600 0.038 0.000 1.016 127 S CA 0.771 59.008 58.200 0.062 0.000 0.974 127 S CB -0.375 62.845 63.200 0.034 0.000 0.786 127 S HN 0.407 nan 8.310 nan 0.000 0.492 128 E N 1.709 121.920 120.200 0.019 0.000 1.979 128 E HA 0.167 4.525 4.350 0.012 0.000 0.285 128 E C 0.832 177.446 176.600 0.023 0.000 1.188 128 E CA -0.308 56.095 56.400 0.005 0.000 1.214 128 E CB 0.356 30.043 29.700 -0.021 0.000 1.210 128 E HN 0.068 nan 8.360 nan 0.000 0.477 129 V N 1.939 121.879 119.914 0.043 0.000 2.223 129 V HA -0.367 3.761 4.120 0.012 0.000 0.253 129 V C 2.095 178.223 176.094 0.057 0.000 1.061 129 V CA 1.872 64.209 62.300 0.061 0.000 1.035 129 V CB -0.271 31.578 31.823 0.043 0.000 0.653 129 V HN 0.569 nan 8.190 nan 0.000 0.454 130 E N -0.561 119.664 120.200 0.041 0.000 2.204 130 E HA -0.210 4.147 4.350 0.012 0.000 0.195 130 E C 2.238 178.878 176.600 0.066 0.000 0.990 130 E CA 1.113 57.544 56.400 0.050 0.000 0.821 130 E CB -0.353 29.364 29.700 0.030 0.000 0.750 130 E HN 0.474 nan 8.360 nan 0.000 0.477 131 R N 1.045 121.565 120.500 0.033 0.000 2.062 131 R HA 0.066 4.413 4.340 0.012 0.000 0.226 131 R C 2.076 178.411 176.300 0.059 0.000 1.125 131 R CA 1.608 57.725 56.100 0.029 0.000 0.966 131 R CB -0.802 29.486 30.300 -0.020 0.000 0.861 131 R HN 0.080 nan 8.270 nan 0.000 0.433 132 A N 0.600 123.420 122.820 -0.001 0.000 1.933 132 A HA -0.155 4.173 4.320 0.012 0.000 0.218 132 A C 2.269 179.843 177.584 -0.017 0.000 1.175 132 A CA 1.656 53.645 52.037 -0.080 0.000 0.628 132 A CB -0.572 18.350 19.000 -0.130 0.000 0.814 132 A HN 0.395 nan 8.150 nan 0.000 0.444 133 R N -1.748 118.786 120.500 0.057 0.000 2.075 133 R HA -0.124 4.223 4.340 0.012 0.000 0.232 133 R C 1.944 178.272 176.300 0.046 0.000 1.126 133 R CA 1.741 57.868 56.100 0.045 0.000 0.963 133 R CB -0.430 29.909 30.300 0.064 0.000 0.858 133 R HN 0.516 nan 8.270 nan 0.000 0.435 134 F N 1.021 120.954 119.950 -0.028 0.000 2.134 134 F HA -0.112 4.421 4.527 0.011 0.000 0.299 134 F C 1.788 177.584 175.800 -0.007 0.000 1.097 134 F CA 1.422 59.416 58.000 -0.010 0.000 1.264 134 F CB -0.145 38.853 39.000 -0.004 0.000 1.001 134 F HN -0.029 nan 8.300 nan 0.000 0.479 135 I N 0.255 120.930 120.570 0.174 0.000 2.163 135 I HA -0.343 3.834 4.170 0.012 0.000 0.243 135 I C 2.337 178.409 176.117 -0.075 0.000 1.085 135 I CA 1.685 63.039 61.300 0.091 0.000 1.347 135 I CB -0.499 37.545 38.000 0.074 0.000 1.044 135 I HN 0.181 nan 8.210 nan 0.000 0.408 136 I N 0.426 120.827 120.570 -0.281 0.000 2.233 136 I HA -0.235 3.943 4.170 0.012 0.000 0.243 136 I C 2.157 178.208 176.117 -0.109 0.000 1.093 136 I CA 1.118 62.132 61.300 -0.476 0.000 1.380 136 I CB -0.526 37.077 38.000 -0.661 0.000 1.067 136 I HN 0.251 nan 8.210 nan 0.000 0.413 137 N N 0.852 119.478 118.700 -0.123 0.000 2.120 137 N HA -0.218 4.529 4.740 0.012 0.000 0.188 137 N C 1.524 176.964 175.510 -0.116 0.000 1.024 137 N CA 1.535 54.532 53.050 -0.088 0.000 0.852 137 N CB -0.471 37.946 38.487 -0.116 0.000 1.003 137 N HN 0.336 nan 8.380 nan 0.000 0.424 138 D N -0.631 119.597 120.400 -0.287 0.000 2.144 138 D HA -0.151 4.496 4.640 0.012 0.000 0.199 138 D C 1.854 178.136 176.300 -0.029 0.000 0.984 138 D CA 0.774 54.585 54.000 -0.315 0.000 0.834 138 D CB -0.081 40.334 40.800 -0.641 0.000 0.955 138 D HN 0.352 nan 8.370 nan 0.000 0.465 139 W N 0.225 121.506 121.300 -0.031 0.000 2.355 139 W HA -0.168 4.498 4.660 0.010 0.000 0.309 139 W C 2.098 178.752 176.519 0.225 0.000 1.206 139 W CA 1.467 58.918 57.345 0.176 0.000 1.284 139 W CB -0.468 29.165 29.460 0.289 0.000 1.145 139 W HN -0.162 nan 8.180 nan 0.000 0.502 140 V N 1.535 121.687 119.914 0.397 0.000 2.255 140 V HA -0.374 3.753 4.120 0.012 0.000 0.247 140 V C 2.460 178.551 176.094 -0.005 0.000 1.051 140 V CA 2.506 64.939 62.300 0.222 0.000 1.018 140 V CB -1.232 30.749 31.823 0.264 0.000 0.641 140 V HN 0.257 nan 8.190 nan 0.000 0.445 141 K N -0.361 120.024 120.400 -0.026 0.000 2.074 141 K HA -0.229 4.098 4.320 0.012 0.000 0.209 141 K C 2.124 178.627 176.600 -0.162 0.000 1.048 141 K CA 2.151 58.390 56.287 -0.080 0.000 0.926 141 K CB -0.329 32.115 32.500 -0.093 0.000 0.713 141 K HN 0.514 nan 8.250 nan 0.000 0.444 142 T N 0.281 114.698 114.554 -0.228 0.000 2.737 142 T HA -0.091 4.266 4.350 0.012 0.000 0.265 142 T C 1.348 175.712 174.700 -0.559 0.000 1.038 142 T CA 1.105 62.974 62.100 -0.385 0.000 1.144 142 T CB -0.263 68.337 68.868 -0.445 0.000 0.866 142 T HN 0.394 nan 8.240 nan 0.000 0.434 143 H N 0.830 119.598 119.070 -0.504 0.000 2.547 143 H HA 0.112 4.674 4.556 0.011 0.000 0.266 143 H C 1.853 177.016 175.328 -0.275 0.000 0.988 143 H CA 1.221 56.972 56.048 -0.494 0.000 1.147 143 H CB 0.065 29.301 29.762 -0.876 0.000 1.365 143 H HN 0.452 nan 8.280 nan 0.000 0.589 144 T N -1.745 112.728 114.554 -0.134 0.000 3.129 144 T HA 0.088 4.445 4.350 0.012 0.000 0.267 144 T C 0.546 175.145 174.700 -0.168 0.000 1.018 144 T CA -0.584 61.520 62.100 0.005 0.000 0.903 144 T CB 0.236 69.159 68.868 0.091 0.000 1.067 144 T HN -0.054 nan 8.240 nan 0.000 0.549 145 K N 1.089 121.247 120.400 -0.403 0.000 3.150 145 K HA -0.210 4.117 4.320 0.012 0.000 0.267 145 K C 1.302 177.740 176.600 -0.269 0.000 1.028 145 K CA 0.777 56.754 56.287 -0.515 0.000 0.753 145 K CB -2.263 29.564 32.500 -1.121 0.000 1.288 145 K HN 1.108 nan 8.250 nan 0.000 0.473 146 G N -0.150 108.545 108.800 -0.175 0.000 2.245 146 G HA2 -0.442 3.526 3.960 0.012 0.000 0.264 146 G HA3 -0.442 3.526 3.960 0.012 0.000 0.264 146 G C 1.089 175.968 174.900 -0.035 0.000 0.985 146 G CA 0.762 45.804 45.100 -0.098 0.000 0.625 146 G HN 0.385 nan 8.290 nan 0.000 0.536 147 M N -0.227 119.377 119.600 0.007 0.000 2.086 147 M HA 0.110 4.597 4.480 0.012 0.000 0.261 147 M C 1.183 177.513 176.300 0.051 0.000 1.067 147 M CA 1.611 56.947 55.300 0.059 0.000 1.116 147 M CB -0.072 32.613 32.600 0.141 0.000 1.348 147 M HN 0.286 nan 8.290 nan 0.000 0.407 148 I N 0.536 121.139 120.570 0.055 0.000 2.412 148 I HA 0.068 4.246 4.170 0.012 0.000 0.279 148 I C 0.968 177.101 176.117 0.027 0.000 1.063 148 I CA -0.374 60.959 61.300 0.056 0.000 1.193 148 I CB 0.881 38.934 38.000 0.088 0.000 1.370 148 I HN 0.164 nan 8.210 nan 0.000 0.479 149 S N 2.602 118.308 115.700 0.011 0.000 2.503 149 S HA 0.104 4.581 4.470 0.012 0.000 0.217 149 S C 0.744 175.337 174.600 -0.011 0.000 0.999 149 S CA 0.038 58.230 58.200 -0.013 0.000 0.914 149 S CB -0.198 62.990 63.200 -0.020 0.000 0.782 149 S HN 0.659 nan 8.310 nan 0.000 0.520 150 N N 0.780 119.487 118.700 0.011 0.000 2.723 150 N HA 0.397 5.144 4.740 0.012 0.000 0.290 150 N C 0.272 175.798 175.510 0.026 0.000 1.882 150 N CA -0.178 52.880 53.050 0.013 0.000 0.851 150 N CB 1.139 39.636 38.487 0.018 0.000 1.234 150 N HN 0.096 nan 8.380 nan 0.000 0.491 151 L N 0.379 121.621 121.223 0.031 0.000 1.970 151 L HA 0.086 4.433 4.340 0.012 0.000 0.212 151 L C -0.112 176.775 176.870 0.028 0.000 1.071 151 L CA 1.911 56.778 54.840 0.044 0.000 0.751 151 L CB -0.020 42.076 42.059 0.062 0.000 0.889 151 L HN 0.254 nan 8.230 nan 0.000 0.432 152 L N 0.972 122.202 121.223 0.012 0.000 2.268 152 L HA 0.421 4.768 4.340 0.012 0.000 0.289 152 L C 0.779 177.655 176.870 0.011 0.000 1.064 152 L CA 0.192 55.034 54.840 0.004 0.000 0.824 152 L CB -0.075 41.976 42.059 -0.013 0.000 1.202 152 L HN 0.194 nan 8.230 nan 0.000 0.433 153 G N 2.204 111.012 108.800 0.014 0.000 2.599 153 G HA2 0.133 4.100 3.960 0.012 0.000 0.264 153 G HA3 0.133 4.100 3.960 0.012 0.000 0.264 153 G C -0.106 174.805 174.900 0.017 0.000 1.200 153 G CA -0.628 44.483 45.100 0.018 0.000 0.896 153 G HN 0.428 nan 8.290 nan 0.000 0.536 154 K N 0.100 120.512 120.400 0.021 0.000 2.484 154 K HA 0.240 4.567 4.320 0.012 0.000 0.280 154 K C 1.266 177.875 176.600 0.014 0.000 1.013 154 K CA 1.175 57.474 56.287 0.021 0.000 1.029 154 K CB 0.337 32.851 32.500 0.022 0.000 0.902 154 K HN 1.274 nan 8.250 nan 0.000 0.481 155 G N 2.856 111.663 108.800 0.011 0.000 2.217 155 G HA2 -0.356 3.611 3.960 0.012 0.000 0.246 155 G HA3 -0.356 3.611 3.960 0.012 0.000 0.246 155 G C 0.994 175.890 174.900 -0.006 0.000 0.990 155 G CA 0.853 45.956 45.100 0.003 0.000 0.627 155 G HN 0.779 nan 8.290 nan 0.000 0.522 156 A N -0.426 122.391 122.820 -0.005 0.000 1.883 156 A HA 0.399 4.726 4.320 0.012 0.000 0.217 156 A C 1.639 179.198 177.584 -0.042 0.000 1.186 156 A CA 2.954 54.980 52.037 -0.018 0.000 0.624 156 A CB -0.645 18.348 19.000 -0.011 0.000 0.822 156 A HN 1.947 nan 8.150 nan 0.000 0.444 157 V N -2.498 117.396 119.914 -0.033 0.000 3.046 157 V HA 0.770 4.897 4.120 0.012 0.000 0.316 157 V C -1.036 175.043 176.094 -0.024 0.000 1.104 157 V CA -0.451 61.811 62.300 -0.064 0.000 1.006 157 V CB 1.849 33.642 31.823 -0.051 0.000 1.058 157 V HN 0.613 nan 8.190 nan 0.000 0.440 158 D N 0.337 120.708 120.400 -0.048 0.000 2.838 158 D HA 0.306 4.954 4.640 0.012 0.000 0.334 158 D C 0.417 176.725 176.300 0.012 0.000 1.315 158 D CA -0.418 53.581 54.000 -0.003 0.000 0.917 158 D CB 0.625 41.412 40.800 -0.021 0.000 1.435 158 D HN 0.334 nan 8.370 nan 0.000 0.517 159 Q N -0.244 119.571 119.800 0.025 0.000 2.248 159 Q HA 0.037 4.385 4.340 0.012 0.000 0.208 159 Q C 1.723 177.722 176.000 -0.003 0.000 0.984 159 Q CA 1.467 57.293 55.803 0.039 0.000 0.875 159 Q CB -0.527 28.225 28.738 0.023 0.000 0.910 159 Q HN 0.512 nan 8.270 nan 0.000 0.433 160 L N 0.016 121.204 121.223 -0.058 0.000 2.418 160 L HA 0.055 4.402 4.340 0.012 0.000 0.218 160 L C 0.386 177.135 176.870 -0.202 0.000 1.125 160 L CA 0.112 54.890 54.840 -0.103 0.000 0.835 160 L CB -0.542 41.459 42.059 -0.096 0.000 0.953 160 L HN 0.069 nan 8.230 nan 0.000 0.454 161 T N 0.894 115.266 114.554 -0.303 0.000 2.867 161 T HA 0.062 4.420 4.350 0.012 0.000 0.297 161 T C 1.102 175.397 174.700 -0.674 0.000 0.989 161 T CA -0.005 61.721 62.100 -0.623 0.000 1.159 161 T CB 1.131 69.393 68.868 -1.010 0.000 0.928 161 T HN 0.167 nan 8.240 nan 0.000 0.538 162 R N 1.176 121.344 120.500 -0.553 0.000 2.310 162 R HA 0.360 4.707 4.340 0.012 0.000 0.199 162 R C -0.119 176.051 176.300 -0.218 0.000 0.891 162 R CA -0.005 55.921 56.100 -0.291 0.000 1.060 162 R CB -0.144 30.003 30.300 -0.255 0.000 1.188 162 R HN 0.492 nan 8.270 nan 0.000 0.607 163 L N -0.361 120.646 121.223 -0.361 0.000 2.466 163 L HA 0.620 4.968 4.340 0.012 0.000 0.258 163 L C -1.682 175.067 176.870 -0.201 0.000 0.973 163 L CA -0.980 53.737 54.840 -0.206 0.000 0.826 163 L CB 2.641 44.533 42.059 -0.279 0.000 1.372 163 L HN -0.211 nan 8.230 nan 0.000 0.409 164 V N 5.713 125.617 119.914 -0.017 0.000 2.624 164 V HA 0.524 4.651 4.120 0.012 0.000 0.294 164 V C -1.691 174.461 176.094 0.096 0.000 1.077 164 V CA -0.265 62.044 62.300 0.015 0.000 0.905 164 V CB 1.646 33.479 31.823 0.017 0.000 1.025 164 V HN 0.745 nan 8.190 nan 0.000 0.440 165 L N 6.966 128.202 121.223 0.022 0.000 2.289 165 L HA 0.823 5.170 4.340 0.012 0.000 0.285 165 L C -0.521 176.353 176.870 0.006 0.000 1.049 165 L CA -0.636 54.197 54.840 -0.012 0.000 0.804 165 L CB 1.822 43.867 42.059 -0.023 0.000 1.195 165 L HN 0.507 nan 8.230 nan 0.000 0.428 166 V N 2.221 122.117 119.914 -0.030 0.000 2.925 166 V HA 0.461 4.588 4.120 0.012 0.000 0.311 166 V C -0.638 175.484 176.094 0.046 0.000 1.104 166 V CA -0.831 61.486 62.300 0.028 0.000 0.954 166 V CB 2.194 34.074 31.823 0.096 0.000 1.022 166 V HN 0.812 nan 8.190 nan 0.000 0.427 167 N N 1.803 120.581 118.700 0.129 0.000 2.296 167 N HA 0.688 5.435 4.740 0.012 0.000 0.294 167 N C -1.008 174.644 175.510 0.236 0.000 1.033 167 N CA -0.286 52.854 53.050 0.151 0.000 0.839 167 N CB 2.374 40.877 38.487 0.026 0.000 1.395 167 N HN 0.947 nan 8.380 nan 0.000 0.479 168 A N 4.852 127.840 122.820 0.279 0.000 2.273 168 A HA 0.495 4.822 4.320 0.012 0.000 0.315 168 A C -0.940 176.748 177.584 0.174 0.000 1.256 168 A CA -0.676 51.482 52.037 0.201 0.000 0.851 168 A CB 0.606 19.637 19.000 0.051 0.000 1.172 168 A HN 0.688 nan 8.150 nan 0.000 0.508 169 L N 3.048 124.394 121.223 0.205 0.000 2.341 169 L HA 0.675 5.022 4.340 0.012 0.000 0.278 169 L C -1.658 175.438 176.870 0.377 0.000 1.005 169 L CA -0.811 54.179 54.840 0.251 0.000 0.818 169 L CB 1.825 43.980 42.059 0.160 0.000 1.259 169 L HN 0.813 nan 8.230 nan 0.000 0.418 170 Y N 5.127 125.561 120.300 0.223 0.000 2.457 170 Y HA 0.526 5.083 4.550 0.011 0.000 0.343 170 Y C -1.744 174.307 175.900 0.251 0.000 0.994 170 Y CA -0.924 57.294 58.100 0.197 0.000 1.031 170 Y CB 1.836 40.331 38.460 0.058 0.000 1.246 170 Y HN 0.458 nan 8.280 nan 0.000 0.449 171 F N 7.153 126.730 119.950 -0.621 0.000 2.561 171 F HA 0.539 5.072 4.527 0.011 0.000 0.313 171 F C -1.879 173.429 175.800 -0.821 0.000 1.126 171 F CA -0.743 56.949 58.000 -0.514 0.000 0.918 171 F CB 1.498 40.367 39.000 -0.218 0.000 1.199 171 F HN 0.573 nan 8.300 nan 0.000 0.444 172 N N 3.847 121.685 118.700 -1.435 0.000 2.577 172 N HA 0.475 5.223 4.740 0.012 0.000 0.275 172 N C -1.155 173.623 175.510 -1.221 0.000 1.091 172 N CA -0.128 52.207 53.050 -1.193 0.000 0.843 172 N CB 1.830 40.008 38.487 -0.516 0.000 1.295 172 N HN 0.968 nan 8.380 nan 0.000 0.530 173 G N 1.132 109.025 108.800 -1.511 0.000 2.481 173 G HA2 0.443 4.410 3.960 0.012 0.000 0.315 173 G HA3 0.443 4.410 3.960 0.012 0.000 0.315 173 G C -1.330 173.267 174.900 -0.505 0.000 1.231 173 G CA -0.365 44.175 45.100 -0.933 0.000 0.968 173 G HN 0.485 nan 8.290 nan 0.000 0.482 174 Q N 0.534 120.168 119.800 -0.276 0.000 2.333 174 Q HA 0.284 4.631 4.340 0.012 0.000 0.267 174 Q C -0.862 175.085 176.000 -0.089 0.000 1.012 174 Q CA -0.891 54.670 55.803 -0.403 0.000 0.824 174 Q CB 1.606 29.858 28.738 -0.810 0.000 1.290 174 Q HN 0.621 nan 8.270 nan 0.000 0.449 175 W N 3.699 125.038 121.300 0.065 0.000 2.293 175 W HA -0.032 4.635 4.660 0.011 0.000 0.342 175 W C 1.528 178.057 176.519 0.018 0.000 1.274 175 W CA -0.497 56.856 57.345 0.012 0.000 1.290 175 W CB 0.558 30.027 29.460 0.016 0.000 1.176 175 W HN 0.603 nan 8.180 nan 0.000 0.570 176 K N 1.024 121.628 120.400 0.339 0.000 2.097 176 K HA -0.129 4.199 4.320 0.012 0.000 0.206 176 K C 0.697 177.379 176.600 0.137 0.000 1.049 176 K CA 1.461 57.886 56.287 0.230 0.000 0.933 176 K CB -0.293 32.308 32.500 0.168 0.000 0.717 176 K HN 0.576 nan 8.250 nan 0.000 0.442 177 T N 0.063 114.674 114.554 0.095 0.000 3.009 177 T HA 0.426 4.784 4.350 0.012 0.000 0.346 177 T C -2.766 171.898 174.700 -0.060 0.000 1.092 177 T CA -2.105 59.985 62.100 -0.016 0.000 1.080 177 T CB 2.071 70.865 68.868 -0.123 0.000 1.037 177 T HN -0.177 nan 8.240 nan 0.000 0.487 178 P HA 0.298 nan 4.420 nan 0.000 0.271 178 P C -0.664 176.593 177.300 -0.072 0.000 1.238 178 P CA -0.390 62.800 63.100 0.150 0.000 0.794 178 P CB 0.333 32.134 31.700 0.168 0.000 0.959 179 F N 0.393 120.358 119.950 0.024 0.000 2.432 179 F HA 0.414 4.949 4.527 0.014 0.000 0.329 179 F C -1.419 174.374 175.800 -0.012 0.000 1.076 179 F CA -1.910 56.066 58.000 -0.040 0.000 1.018 179 F CB 0.153 39.105 39.000 -0.082 0.000 1.201 179 F HN 0.224 nan 8.300 nan 0.000 0.489 180 P HA 0.024 nan 4.420 nan 0.000 0.275 180 P C -1.032 176.317 177.300 0.082 0.000 1.266 180 P CA -0.372 62.774 63.100 0.077 0.000 0.793 180 P CB 0.585 32.301 31.700 0.028 0.000 1.074 181 D N -0.411 120.024 120.400 0.058 0.000 2.487 181 D HA 0.006 4.653 4.640 0.012 0.000 0.243 181 D C 0.849 177.184 176.300 0.059 0.000 1.154 181 D CA 0.265 54.298 54.000 0.055 0.000 0.876 181 D CB 0.204 41.034 40.800 0.050 0.000 1.161 181 D HN 0.217 nan 8.370 nan 0.000 0.478 182 S N 1.060 116.789 115.700 0.048 0.000 2.568 182 S HA 0.013 4.490 4.470 0.012 0.000 0.232 182 S C 1.579 176.230 174.600 0.085 0.000 0.975 182 S CA 0.143 58.378 58.200 0.058 0.000 0.949 182 S CB -0.124 63.073 63.200 -0.005 0.000 0.829 182 S HN 0.410 nan 8.310 nan 0.000 0.479 183 S N 1.946 117.685 115.700 0.064 0.000 2.469 183 S HA -0.120 4.357 4.470 0.012 0.000 0.238 183 S C 1.717 176.344 174.600 0.045 0.000 0.998 183 S CA 1.296 59.520 58.200 0.041 0.000 0.957 183 S CB -1.191 62.024 63.200 0.024 0.000 0.764 183 S HN 0.759 nan 8.310 nan 0.000 0.514 184 T N -2.588 112.016 114.554 0.084 0.000 3.069 184 T HA 0.249 4.606 4.350 0.012 0.000 0.252 184 T C 0.194 174.837 174.700 -0.096 0.000 1.053 184 T CA -0.143 61.959 62.100 0.004 0.000 0.964 184 T CB -0.410 68.448 68.868 -0.018 0.000 1.005 184 T HN 0.515 nan 8.240 nan 0.000 0.532 185 H N 1.396 120.469 119.070 0.004 0.000 2.476 185 H HA 0.472 5.035 4.556 0.012 0.000 0.256 185 H C -0.078 175.257 175.328 0.012 0.000 1.321 185 H CA -0.623 55.431 56.048 0.010 0.000 1.056 185 H CB 0.100 29.869 29.762 0.011 0.000 1.643 185 H HN 0.219 nan 8.280 nan 0.000 0.541 186 R N 0.859 121.395 120.500 0.061 0.000 2.357 186 R HA 0.510 4.858 4.340 0.012 0.000 0.296 186 R C 0.038 176.376 176.300 0.063 0.000 1.052 186 R CA -0.393 55.732 56.100 0.043 0.000 0.988 186 R CB 1.430 31.733 30.300 0.005 0.000 1.025 186 R HN 0.254 nan 8.270 nan 0.000 0.469 187 R N 1.805 122.372 120.500 0.111 0.000 2.832 187 R HA 0.425 4.772 4.340 0.012 0.000 0.271 187 R C -0.578 175.842 176.300 0.200 0.000 0.996 187 R CA -0.981 55.221 56.100 0.170 0.000 0.977 187 R CB 1.411 31.870 30.300 0.265 0.000 1.168 187 R HN 0.326 nan 8.270 nan 0.000 0.482 188 L N 2.795 124.089 121.223 0.117 0.000 2.283 188 L HA 0.314 4.661 4.340 0.012 0.000 0.287 188 L C -0.824 175.995 176.870 -0.086 0.000 1.073 188 L CA -0.195 54.627 54.840 -0.030 0.000 0.822 188 L CB 0.218 42.185 42.059 -0.153 0.000 1.186 188 L HN 0.320 nan 8.230 nan 0.000 0.436 189 F N 2.667 122.428 119.950 -0.315 0.000 2.350 189 F HA 0.253 4.786 4.527 0.010 0.000 0.365 189 F C 0.778 176.411 175.800 -0.279 0.000 1.122 189 F CA -0.808 57.056 58.000 -0.228 0.000 1.139 189 F CB 0.281 39.233 39.000 -0.081 0.000 1.220 189 F HN 0.343 nan 8.300 nan 0.000 0.499 190 H N 4.364 123.505 119.070 0.117 0.000 3.008 190 H HA 0.173 4.736 4.556 0.011 0.000 0.268 190 H C 0.344 175.713 175.328 0.069 0.000 1.323 190 H CA -0.314 55.781 56.048 0.077 0.000 1.401 190 H CB 0.312 30.095 29.762 0.035 0.000 1.556 190 H HN 0.483 nan 8.280 nan 0.000 0.502 191 K N 0.975 121.471 120.400 0.159 0.000 2.336 191 K HA 0.042 4.370 4.320 0.012 0.000 0.262 191 K C 1.152 177.811 176.600 0.098 0.000 0.992 191 K CA -0.194 56.166 56.287 0.121 0.000 0.927 191 K CB 0.802 33.364 32.500 0.104 0.000 0.956 191 K HN 0.354 nan 8.250 nan 0.000 0.495 192 S N 1.464 117.208 115.700 0.073 0.000 2.447 192 S HA -0.121 4.356 4.470 0.012 0.000 0.233 192 S C 1.127 175.755 174.600 0.047 0.000 1.006 192 S CA 1.375 59.607 58.200 0.054 0.000 0.957 192 S CB -0.229 62.996 63.200 0.042 0.000 0.773 192 S HN 0.758 nan 8.310 nan 0.000 0.507 193 D N 1.036 121.466 120.400 0.051 0.000 2.371 193 D HA 0.080 4.728 4.640 0.012 0.000 0.234 193 D C 1.150 177.476 176.300 0.045 0.000 1.049 193 D CA 0.746 54.772 54.000 0.043 0.000 0.907 193 D CB -0.767 40.058 40.800 0.042 0.000 0.891 193 D HN 0.394 nan 8.370 nan 0.000 0.531 194 G N 0.108 108.941 108.800 0.054 0.000 2.137 194 G HA2 -0.227 3.741 3.960 0.012 0.000 0.237 194 G HA3 -0.227 3.741 3.960 0.012 0.000 0.237 194 G C 0.152 175.093 174.900 0.068 0.000 1.002 194 G CA 0.410 45.543 45.100 0.054 0.000 0.702 194 G HN 0.889 nan 8.290 nan 0.000 0.515 195 S N -1.148 114.602 115.700 0.083 0.000 2.600 195 S HA 0.884 5.361 4.470 0.012 0.000 0.300 195 S C -0.363 174.309 174.600 0.121 0.000 1.087 195 S CA 0.137 58.390 58.200 0.088 0.000 0.965 195 S CB 2.812 66.051 63.200 0.065 0.000 1.089 195 S HN 0.638 nan 8.310 nan 0.000 0.496 196 T N 1.237 115.859 114.554 0.113 0.000 2.863 196 T HA 0.715 5.072 4.350 0.012 0.000 0.285 196 T C -1.108 173.615 174.700 0.038 0.000 1.009 196 T CA -0.596 61.559 62.100 0.092 0.000 0.989 196 T CB 1.504 70.462 68.868 0.149 0.000 1.004 196 T HN 0.863 nan 8.240 nan 0.000 0.455 197 V N 1.924 121.845 119.914 0.013 0.000 2.925 197 V HA 0.744 4.871 4.120 0.012 0.000 0.311 197 V C -0.593 175.470 176.094 -0.053 0.000 1.104 197 V CA -0.630 61.660 62.300 -0.017 0.000 0.954 197 V CB 2.411 34.216 31.823 -0.029 0.000 1.022 197 V HN 0.868 nan 8.190 nan 0.000 0.427 198 S N 4.813 120.472 115.700 -0.069 0.000 2.399 198 S HA 0.585 5.062 4.470 0.012 0.000 0.301 198 S C -0.751 173.751 174.600 -0.164 0.000 1.093 198 S CA -0.430 57.725 58.200 -0.074 0.000 1.077 198 S CB 0.367 63.546 63.200 -0.035 0.000 0.980 198 S HN 0.709 nan 8.310 nan 0.000 0.494 199 V N 8.710 128.447 119.914 -0.295 0.000 2.347 199 V HA 0.394 4.521 4.120 0.012 0.000 0.280 199 V C -2.265 173.720 176.094 -0.181 0.000 1.021 199 V CA -2.152 59.888 62.300 -0.432 0.000 0.847 199 V CB 1.315 32.390 31.823 -1.247 0.000 0.990 199 V HN 0.670 nan 8.190 nan 0.000 0.444 200 P HA 0.180 nan 4.420 nan 0.000 0.267 200 P C -0.483 176.810 177.300 -0.012 0.000 1.205 200 P CA 0.039 63.123 63.100 -0.027 0.000 0.765 200 P CB 0.299 31.978 31.700 -0.034 0.000 0.828 201 M N 4.234 123.859 119.600 0.043 0.000 2.080 201 M HA 0.317 4.805 4.480 0.012 0.000 0.350 201 M C -0.014 176.262 176.300 -0.041 0.000 1.143 201 M CA -0.233 55.084 55.300 0.028 0.000 1.064 201 M CB 0.108 32.760 32.600 0.087 0.000 1.429 201 M HN 0.315 nan 8.290 nan 0.000 0.418 202 M N 2.537 122.051 119.600 -0.143 0.000 2.233 202 M HA 0.599 5.087 4.480 0.012 0.000 0.350 202 M C 0.148 176.388 176.300 -0.100 0.000 1.176 202 M CA -0.046 55.129 55.300 -0.209 0.000 1.150 202 M CB 0.871 33.093 32.600 -0.630 0.000 1.530 202 M HN 0.720 nan 8.290 nan 0.000 0.459 203 A N 3.471 126.334 122.820 0.072 0.000 2.488 203 A HA 0.702 5.029 4.320 0.012 0.000 0.298 203 A C -1.348 176.316 177.584 0.132 0.000 1.044 203 A CA -0.697 51.396 52.037 0.093 0.000 0.693 203 A CB 1.768 20.738 19.000 -0.050 0.000 1.272 203 A HN 0.822 nan 8.150 nan 0.000 0.402 204 Q N 0.278 120.125 119.800 0.078 0.000 2.352 204 Q HA 0.649 4.997 4.340 0.012 0.000 0.270 204 Q C -1.424 174.588 176.000 0.020 0.000 1.006 204 Q CA -0.630 55.157 55.803 -0.026 0.000 0.880 204 Q CB 1.626 30.229 28.738 -0.225 0.000 1.392 204 Q HN 0.413 nan 8.270 nan 0.000 0.401 205 T N 2.956 117.506 114.554 -0.007 0.000 2.767 205 T HA 0.626 4.983 4.350 0.012 0.000 0.284 205 T C -0.882 173.779 174.700 -0.065 0.000 0.973 205 T CA -0.305 61.797 62.100 0.005 0.000 0.996 205 T CB 0.417 69.267 68.868 -0.030 0.000 0.927 205 T HN 0.713 nan 8.240 nan 0.000 0.456 206 N N 1.013 119.645 118.700 -0.113 0.000 3.355 206 N HA 0.222 4.969 4.740 0.012 0.000 0.238 206 N C -1.604 173.532 175.510 -0.622 0.000 1.466 206 N CA -0.878 51.912 53.050 -0.434 0.000 0.882 206 N CB 1.398 39.470 38.487 -0.692 0.000 1.406 206 N HN 0.322 nan 8.380 nan 0.000 0.500 207 K N 1.154 121.168 120.400 -0.645 0.000 2.227 207 K HA 0.429 4.756 4.320 0.012 0.000 0.280 207 K C -1.308 174.880 176.600 -0.687 0.000 1.041 207 K CA 0.044 56.054 56.287 -0.463 0.000 0.905 207 K CB 0.581 32.933 32.500 -0.246 0.000 1.068 207 K HN 0.254 nan 8.250 nan 0.000 0.470 208 F N 0.765 120.677 119.950 -0.064 0.000 2.577 208 F HA 0.247 4.782 4.527 0.013 0.000 0.318 208 F C 0.572 176.377 175.800 0.008 0.000 1.065 208 F CA -1.273 56.693 58.000 -0.056 0.000 0.929 208 F CB 1.086 40.036 39.000 -0.085 0.000 1.237 208 F HN 0.350 nan 8.300 nan 0.000 0.468 209 N N 1.775 120.587 118.700 0.187 0.000 2.452 209 N HA 0.073 4.820 4.740 0.012 0.000 0.266 209 N C -1.357 174.280 175.510 0.213 0.000 1.209 209 N CA 0.309 53.447 53.050 0.148 0.000 0.929 209 N CB 0.047 38.580 38.487 0.077 0.000 1.063 209 N HN 0.629 nan 8.380 nan 0.000 0.472 210 Y N 1.059 121.411 120.300 0.088 0.000 2.581 210 Y HA 0.568 5.125 4.550 0.012 0.000 0.345 210 Y C -0.777 175.190 175.900 0.112 0.000 1.036 210 Y CA -0.618 57.533 58.100 0.086 0.000 1.042 210 Y CB 1.865 40.371 38.460 0.076 0.000 1.289 210 Y HN 0.374 nan 8.280 nan 0.000 0.471 211 T N 4.038 117.953 114.554 -1.064 0.000 2.942 211 T HA 0.322 4.680 4.350 0.012 0.000 0.327 211 T C -1.899 172.291 174.700 -0.851 0.000 1.360 211 T CA -0.843 60.820 62.100 -0.728 0.000 1.055 211 T CB 1.094 69.858 68.868 -0.172 0.000 1.261 211 T HN 0.778 nan 8.240 nan 0.000 0.485 212 E N 3.146 123.165 120.200 -0.300 0.000 2.248 212 E HA 0.609 4.966 4.350 0.012 0.000 0.272 212 E C -1.345 175.368 176.600 0.189 0.000 1.008 212 E CA -0.706 55.769 56.400 0.125 0.000 0.856 212 E CB 1.948 31.935 29.700 0.478 0.000 1.120 212 E HN 0.477 nan 8.360 nan 0.000 0.397 213 F N 0.829 120.787 119.950 0.013 0.000 2.588 213 F HA 0.314 4.848 4.527 0.012 0.000 0.314 213 F C -1.287 174.421 175.800 -0.154 0.000 1.134 213 F CA -0.425 57.560 58.000 -0.024 0.000 0.961 213 F CB 2.122 41.167 39.000 0.075 0.000 1.239 213 F HN 0.526 nan 8.300 nan 0.000 0.448 214 T N 2.202 116.086 114.554 -1.117 0.000 2.797 214 T HA 0.596 4.953 4.350 0.012 0.000 0.279 214 T C 0.152 174.236 174.700 -1.026 0.000 0.991 214 T CA -0.116 61.400 62.100 -0.974 0.000 0.979 214 T CB 1.142 69.500 68.868 -0.850 0.000 0.943 214 T HN 0.841 nan 8.240 nan 0.000 0.444 215 T N 1.821 116.079 114.554 -0.493 0.000 2.754 215 T HA 0.341 4.699 4.350 0.012 0.000 0.286 215 T C -1.597 172.997 174.700 -0.177 0.000 0.997 215 T CA -1.388 60.586 62.100 -0.210 0.000 0.982 215 T CB -0.101 68.843 68.868 0.126 0.000 1.027 215 T HN 0.321 nan 8.240 nan 0.000 0.529 216 P HA -0.073 nan 4.420 nan 0.000 0.215 216 P C 0.789 178.027 177.300 -0.103 0.000 1.157 216 P CA 1.114 64.173 63.100 -0.068 0.000 0.868 216 P CB -0.190 31.501 31.700 -0.014 0.000 0.788 217 D N -0.969 119.366 120.400 -0.107 0.000 2.494 217 D HA 0.081 4.728 4.640 0.012 0.000 0.249 217 D C 1.127 177.180 176.300 -0.413 0.000 1.223 217 D CA 0.248 54.122 54.000 -0.210 0.000 0.865 217 D CB -1.556 39.149 40.800 -0.159 0.000 0.974 217 D HN 0.182 nan 8.370 nan 0.000 0.491 218 G N 0.496 109.130 108.800 -0.278 0.000 2.337 218 G HA2 -0.334 3.633 3.960 0.012 0.000 0.290 218 G HA3 -0.334 3.633 3.960 0.012 0.000 0.290 218 G C -0.198 174.553 174.900 -0.248 0.000 1.003 218 G CA 0.310 45.252 45.100 -0.263 0.000 0.825 218 G HN 0.668 nan 8.290 nan 0.000 0.509 219 H N -1.449 117.584 119.070 -0.063 0.000 2.580 219 H HA 0.454 5.018 4.556 0.013 0.000 0.322 219 H C -0.181 175.078 175.328 -0.114 0.000 1.082 219 H CA -0.645 55.389 56.048 -0.023 0.000 1.383 219 H CB 0.658 30.478 29.762 0.096 0.000 1.450 219 H HN 0.263 nan 8.280 nan 0.000 0.505 220 Y N 2.582 122.798 120.300 -0.139 0.000 2.336 220 Y HA 0.102 4.659 4.550 0.012 0.000 0.335 220 Y C -0.643 175.081 175.900 -0.292 0.000 1.046 220 Y CA 0.164 58.016 58.100 -0.413 0.000 1.198 220 Y CB 0.265 38.045 38.460 -1.132 0.000 1.182 220 Y HN 0.577 nan 8.280 nan 0.000 0.502 221 Y N 1.858 122.250 120.300 0.153 0.000 2.393 221 Y HA 0.176 4.733 4.550 0.011 0.000 0.341 221 Y C -0.365 175.801 175.900 0.442 0.000 0.988 221 Y CA -1.344 56.962 58.100 0.345 0.000 1.078 221 Y CB 1.507 40.161 38.460 0.324 0.000 1.203 221 Y HN 0.544 nan 8.280 nan 0.000 0.453 222 D N 3.753 124.482 120.400 0.548 0.000 2.339 222 D HA 0.293 4.940 4.640 0.012 0.000 0.241 222 D C -1.066 175.367 176.300 0.221 0.000 1.183 222 D CA -0.159 54.112 54.000 0.453 0.000 0.859 222 D CB 0.443 41.406 40.800 0.272 0.000 1.067 222 D HN 0.221 nan 8.370 nan 0.000 0.484 223 I N 5.682 126.264 120.570 0.021 0.000 2.359 223 I HA 0.301 4.479 4.170 0.012 0.000 0.284 223 I C -0.460 175.657 176.117 -0.001 0.000 1.018 223 I CA -0.755 60.431 61.300 -0.189 0.000 1.173 223 I CB 0.654 38.263 38.000 -0.652 0.000 1.326 223 I HN 0.523 nan 8.210 nan 0.000 0.462 224 L N 6.018 127.298 121.223 0.095 0.000 2.346 224 L HA 0.523 4.870 4.340 0.012 0.000 0.276 224 L C -0.070 176.787 176.870 -0.022 0.000 1.006 224 L CA -0.357 54.544 54.840 0.101 0.000 0.817 224 L CB 2.261 44.350 42.059 0.049 0.000 1.272 224 L HN 0.623 nan 8.230 nan 0.000 0.421 225 E N 4.682 124.815 120.200 -0.111 0.000 2.113 225 E HA 0.279 4.636 4.350 0.012 0.000 0.273 225 E C -1.639 174.845 176.600 -0.193 0.000 0.924 225 E CA -0.837 55.344 56.400 -0.366 0.000 0.764 225 E CB 1.597 30.935 29.700 -0.604 0.000 1.104 225 E HN 0.523 nan 8.360 nan 0.000 0.406 226 L N 8.131 129.229 121.223 -0.207 0.000 2.283 226 L HA 0.442 4.790 4.340 0.012 0.000 0.281 226 L C -2.466 174.349 176.870 -0.091 0.000 1.033 226 L CA -2.314 52.412 54.840 -0.191 0.000 0.848 226 L CB 0.951 42.751 42.059 -0.433 0.000 1.226 226 L HN 0.422 nan 8.230 nan 0.000 0.429 227 P HA 0.103 nan 4.420 nan 0.000 0.274 227 P C -1.305 176.056 177.300 0.101 0.000 1.237 227 P CA -0.022 63.113 63.100 0.058 0.000 0.793 227 P CB 0.604 32.358 31.700 0.090 0.000 0.977 228 Y N 0.288 120.803 120.300 0.358 0.000 2.376 228 Y HA 0.119 4.676 4.550 0.011 0.000 0.325 228 Y C 2.343 178.455 175.900 0.354 0.000 1.199 228 Y CA 0.044 58.362 58.100 0.363 0.000 1.206 228 Y CB 0.356 39.013 38.460 0.329 0.000 1.229 228 Y HN 0.496 nan 8.280 nan 0.000 0.480 229 H N -0.455 118.785 119.070 0.283 0.000 2.496 229 H HA -0.137 4.426 4.556 0.012 0.000 0.296 229 H C 1.663 177.084 175.328 0.154 0.000 1.107 229 H CA 1.378 57.533 56.048 0.177 0.000 1.263 229 H CB -1.022 28.819 29.762 0.131 0.000 1.369 229 H HN 0.819 nan 8.280 nan 0.000 0.541 230 G N -0.058 108.786 108.800 0.074 0.000 2.650 230 G HA2 -0.142 3.825 3.960 0.012 0.000 0.214 230 G HA3 -0.142 3.825 3.960 0.012 0.000 0.214 230 G C 0.081 175.036 174.900 0.092 0.000 1.136 230 G CA 0.468 45.554 45.100 -0.023 0.000 0.789 230 G HN 0.405 nan 8.290 nan 0.000 0.536 231 D N -0.791 119.703 120.400 0.156 0.000 3.012 231 D HA -0.191 4.456 4.640 0.012 0.000 0.222 231 D C 1.725 178.093 176.300 0.112 0.000 1.167 231 D CA 1.720 55.800 54.000 0.132 0.000 0.854 231 D CB -1.453 39.402 40.800 0.091 0.000 1.107 231 D HN 0.634 nan 8.370 nan 0.000 0.421 232 T N -3.489 111.142 114.554 0.128 0.000 2.964 232 T HA 0.395 4.752 4.350 0.012 0.000 0.249 232 T C 0.829 175.544 174.700 0.025 0.000 1.000 232 T CA -0.122 61.997 62.100 0.032 0.000 0.992 232 T CB 0.722 69.629 68.868 0.066 0.000 1.087 232 T HN 0.098 nan 8.240 nan 0.000 0.489 233 L N 2.133 123.482 121.223 0.210 0.000 2.341 233 L HA 0.822 5.169 4.340 0.012 0.000 0.267 233 L C -0.392 176.770 176.870 0.486 0.000 1.009 233 L CA -0.654 54.371 54.840 0.308 0.000 0.819 233 L CB 2.420 44.656 42.059 0.296 0.000 1.323 233 L HN 0.408 nan 8.230 nan 0.000 0.425 234 S N 1.209 117.211 115.700 0.504 0.000 2.587 234 S HA 0.623 5.100 4.470 0.012 0.000 0.269 234 S C -1.061 173.803 174.600 0.440 0.000 1.154 234 S CA -0.886 57.535 58.200 0.367 0.000 0.824 234 S CB 1.557 64.793 63.200 0.059 0.000 1.118 234 S HN 0.616 nan 8.310 nan 0.000 0.462 235 M N 2.401 122.174 119.600 0.288 0.000 2.072 235 M HA 0.532 5.020 4.480 0.012 0.000 0.331 235 M C -2.046 174.413 176.300 0.265 0.000 1.004 235 M CA -0.651 54.910 55.300 0.435 0.000 0.952 235 M CB 0.200 33.126 32.600 0.543 0.000 1.511 235 M HN 0.684 nan 8.290 nan 0.000 0.422 236 F N 5.804 125.931 119.950 0.294 0.000 2.420 236 F HA 0.422 4.956 4.527 0.011 0.000 0.352 236 F C 0.001 175.964 175.800 0.272 0.000 1.108 236 F CA -0.132 58.013 58.000 0.241 0.000 1.162 236 F CB 0.503 39.666 39.000 0.272 0.000 1.118 236 F HN 0.415 nan 8.300 nan 0.000 0.510 237 I N 3.243 124.010 120.570 0.329 0.000 2.404 237 I HA 0.638 4.815 4.170 0.012 0.000 0.293 237 I C -0.321 175.943 176.117 0.244 0.000 0.992 237 I CA -0.788 60.724 61.300 0.353 0.000 1.149 237 I CB 1.661 39.812 38.000 0.251 0.000 1.315 237 I HN 0.640 nan 8.210 nan 0.000 0.446 238 A N 5.166 128.166 122.820 0.299 0.000 2.343 238 A HA 0.948 5.275 4.320 0.012 0.000 0.316 238 A C -0.858 176.941 177.584 0.359 0.000 1.104 238 A CA -0.485 51.677 52.037 0.208 0.000 0.768 238 A CB 1.498 20.536 19.000 0.064 0.000 1.213 238 A HN 0.828 nan 8.150 nan 0.000 0.456 239 A N 3.629 126.658 122.820 0.348 0.000 2.517 239 A HA 0.880 5.207 4.320 0.012 0.000 0.297 239 A C -3.232 174.465 177.584 0.189 0.000 1.050 239 A CA -1.479 50.736 52.037 0.297 0.000 0.694 239 A CB 1.569 20.652 19.000 0.139 0.000 1.277 239 A HN 0.566 nan 8.150 nan 0.000 0.400 240 P HA 0.152 nan 4.420 nan 0.000 0.274 240 P C -0.019 177.283 177.300 0.002 0.000 1.231 240 P CA 0.119 62.965 63.100 -0.423 0.000 0.790 240 P CB 0.628 31.974 31.700 -0.590 0.000 0.951 241 Y N 0.292 120.494 120.300 -0.165 0.000 2.070 241 Y HA -0.130 4.427 4.550 0.011 0.000 0.279 241 Y C 1.220 177.074 175.900 -0.078 0.000 1.134 241 Y CA 1.584 59.645 58.100 -0.065 0.000 1.113 241 Y CB -1.234 37.217 38.460 -0.015 0.000 0.981 241 Y HN 0.376 nan 8.280 nan 0.000 0.487 242 E N 1.322 121.580 120.200 0.098 0.000 2.290 242 E HA 0.047 4.404 4.350 0.012 0.000 0.277 242 E C 0.881 177.465 176.600 -0.027 0.000 1.035 242 E CA -0.175 56.238 56.400 0.021 0.000 0.873 242 E CB 0.442 30.148 29.700 0.010 0.000 1.029 242 E HN 0.219 nan 8.360 nan 0.000 0.419 243 K N 2.417 122.805 120.400 -0.020 0.000 2.632 243 K HA -0.071 4.256 4.320 0.012 0.000 0.196 243 K C 0.381 176.966 176.600 -0.025 0.000 1.023 243 K CA 0.669 56.941 56.287 -0.024 0.000 1.098 243 K CB 0.363 32.849 32.500 -0.024 0.000 0.862 243 K HN 0.281 nan 8.250 nan 0.000 0.504 244 E N 0.669 120.847 120.200 -0.037 0.000 2.413 244 E HA 0.064 4.421 4.350 0.012 0.000 0.203 244 E C -0.361 176.195 176.600 -0.074 0.000 0.957 244 E CA -0.005 56.373 56.400 -0.037 0.000 0.950 244 E CB 0.619 30.306 29.700 -0.023 0.000 0.957 244 E HN 0.086 nan 8.360 nan 0.000 0.497 245 V N 4.949 124.783 119.914 -0.134 0.000 2.439 245 V HA 0.196 4.323 4.120 0.012 0.000 0.271 245 V C -2.029 174.009 176.094 -0.094 0.000 1.040 245 V CA -1.271 60.880 62.300 -0.248 0.000 1.002 245 V CB 0.479 32.050 31.823 -0.421 0.000 1.000 245 V HN 0.192 nan 8.190 nan 0.000 0.477 246 P HA 0.073 nan 4.420 nan 0.000 0.271 246 P C 0.606 177.999 177.300 0.154 0.000 1.216 246 P CA -0.421 62.709 63.100 0.051 0.000 0.776 246 P CB 1.407 33.131 31.700 0.039 0.000 0.881 247 L N 3.520 124.849 121.223 0.176 0.000 2.353 247 L HA -0.166 4.181 4.340 0.012 0.000 0.220 247 L C 2.408 179.370 176.870 0.154 0.000 1.133 247 L CA 2.048 57.031 54.840 0.238 0.000 0.798 247 L CB -1.309 40.866 42.059 0.193 0.000 0.922 247 L HN 0.463 nan 8.230 nan 0.000 0.445 248 S N -1.044 114.718 115.700 0.104 0.000 2.400 248 S HA -0.193 4.284 4.470 0.012 0.000 0.232 248 S C 2.161 176.811 174.600 0.083 0.000 1.025 248 S CA 0.863 59.100 58.200 0.060 0.000 0.993 248 S CB -0.900 62.323 63.200 0.039 0.000 0.808 248 S HN 0.462 nan 8.310 nan 0.000 0.478 249 A N 1.293 124.202 122.820 0.148 0.000 2.024 249 A HA 0.066 4.394 4.320 0.012 0.000 0.220 249 A C 2.187 179.845 177.584 0.124 0.000 1.164 249 A CA 1.573 53.730 52.037 0.199 0.000 0.643 249 A CB -0.640 18.577 19.000 0.362 0.000 0.806 249 A HN 0.531 nan 8.150 nan 0.000 0.451 250 L N -0.177 121.043 121.223 -0.005 0.000 2.145 250 L HA -0.008 4.340 4.340 0.012 0.000 0.201 250 L C 2.656 179.519 176.870 -0.012 0.000 1.075 250 L CA 2.692 57.429 54.840 -0.172 0.000 0.773 250 L CB -0.950 40.779 42.059 -0.550 0.000 0.936 250 L HN 0.484 nan 8.230 nan 0.000 0.451 251 T N -3.297 111.268 114.554 0.019 0.000 2.962 251 T HA -0.084 4.273 4.350 0.012 0.000 0.270 251 T C 1.632 176.327 174.700 -0.009 0.000 1.088 251 T CA 1.111 63.228 62.100 0.028 0.000 1.127 251 T CB -0.614 68.267 68.868 0.022 0.000 0.883 251 T HN 0.258 nan 8.240 nan 0.000 0.493 252 N N 1.652 120.353 118.700 0.002 0.000 2.459 252 N HA 0.096 4.843 4.740 0.012 0.000 0.181 252 N C 1.667 177.179 175.510 0.003 0.000 1.046 252 N CA 1.043 54.090 53.050 -0.005 0.000 0.904 252 N CB -0.190 38.306 38.487 0.015 0.000 0.964 252 N HN 0.817 nan 8.380 nan 0.000 0.444 253 I N -3.843 116.739 120.570 0.020 0.000 4.227 253 I HA 0.237 4.415 4.170 0.012 0.000 0.334 253 I C 0.228 176.321 176.117 -0.041 0.000 1.341 253 I CA -0.280 61.034 61.300 0.025 0.000 1.123 253 I CB 0.340 38.406 38.000 0.110 0.000 1.097 253 I HN -0.179 nan 8.210 nan 0.000 0.399 254 L N 3.687 124.871 121.223 -0.064 0.000 2.559 254 L HA 0.129 4.476 4.340 0.012 0.000 0.274 254 L C 0.238 176.995 176.870 -0.187 0.000 1.205 254 L CA 0.660 55.405 54.840 -0.160 0.000 0.907 254 L CB 0.554 42.576 42.059 -0.062 0.000 1.153 254 L HN 0.646 nan 8.230 nan 0.000 0.490 255 S N 2.572 118.086 115.700 -0.311 0.000 2.671 255 S HA 0.577 5.054 4.470 0.012 0.000 0.277 255 S C 0.323 174.704 174.600 -0.365 0.000 1.165 255 S CA -0.239 57.802 58.200 -0.265 0.000 0.822 255 S CB 1.586 64.665 63.200 -0.202 0.000 1.150 255 S HN 0.620 nan 8.310 nan 0.000 0.479 256 A N 0.324 122.962 122.820 -0.303 0.000 1.968 256 A HA 0.034 4.361 4.320 0.012 0.000 0.217 256 A C 2.053 179.490 177.584 -0.245 0.000 1.169 256 A CA 1.211 53.038 52.037 -0.350 0.000 0.638 256 A CB -0.918 17.761 19.000 -0.534 0.000 0.812 256 A HN 0.816 nan 8.150 nan 0.000 0.446 257 Q N -1.092 118.596 119.800 -0.186 0.000 2.123 257 Q HA -0.102 4.245 4.340 0.012 0.000 0.199 257 Q C 2.063 177.526 176.000 -0.896 0.000 0.966 257 Q CA 1.261 56.844 55.803 -0.366 0.000 0.845 257 Q CB -0.280 28.282 28.738 -0.293 0.000 0.907 257 Q HN 0.589 nan 8.270 nan 0.000 0.439 258 L N 0.988 121.765 121.223 -0.744 0.000 1.994 258 L HA -0.175 4.172 4.340 0.012 0.000 0.208 258 L C 2.010 178.185 176.870 -1.158 0.000 1.071 258 L CA 1.654 55.966 54.840 -0.879 0.000 0.745 258 L CB -0.448 41.096 42.059 -0.859 0.000 0.892 258 L HN 0.178 nan 8.230 nan 0.000 0.431 259 I N -1.043 118.831 120.570 -1.161 0.000 2.264 259 I HA -0.332 3.845 4.170 0.012 0.000 0.248 259 I C 2.672 178.482 176.117 -0.512 0.000 1.111 259 I CA 1.577 62.282 61.300 -0.993 0.000 1.382 259 I CB -0.539 37.035 38.000 -0.710 0.000 1.060 259 I HN 0.388 nan 8.210 nan 0.000 0.418 260 S N -0.128 115.327 115.700 -0.408 0.000 2.383 260 S HA -0.202 4.275 4.470 0.012 0.000 0.227 260 S C 2.077 176.687 174.600 0.017 0.000 1.026 260 S CA 1.289 59.389 58.200 -0.166 0.000 0.981 260 S CB -0.286 62.834 63.200 -0.133 0.000 0.818 260 S HN 0.441 nan 8.310 nan 0.000 0.472 261 H N -0.375 118.620 119.070 -0.126 0.000 2.389 261 H HA 0.012 4.575 4.556 0.013 0.000 0.299 261 H C 1.788 177.192 175.328 0.127 0.000 1.081 261 H CA 1.053 57.090 56.048 -0.020 0.000 1.345 261 H CB -0.683 29.047 29.762 -0.053 0.000 1.393 261 H HN 0.497 nan 8.280 nan 0.000 0.520 262 W N 1.715 123.042 121.300 0.046 0.000 2.333 262 W HA -0.153 4.513 4.660 0.011 0.000 0.316 262 W C 2.618 179.228 176.519 0.150 0.000 1.215 262 W CA 1.303 58.673 57.345 0.041 0.000 1.278 262 W CB -0.980 28.449 29.460 -0.052 0.000 1.154 262 W HN 0.153 nan 8.180 nan 0.000 0.486 263 K N 0.192 120.846 120.400 0.424 0.000 2.044 263 K HA -0.126 4.201 4.320 0.012 0.000 0.210 263 K C 2.207 178.978 176.600 0.284 0.000 1.049 263 K CA 2.239 58.790 56.287 0.441 0.000 0.927 263 K CB -1.202 31.517 32.500 0.366 0.000 0.713 263 K HN 0.047 nan 8.250 nan 0.000 0.443 264 G N -0.696 108.239 108.800 0.225 0.000 2.484 264 G HA2 -0.183 3.784 3.960 0.012 0.000 0.218 264 G HA3 -0.183 3.784 3.960 0.012 0.000 0.218 264 G C 0.841 175.831 174.900 0.150 0.000 1.130 264 G CA 0.631 45.831 45.100 0.166 0.000 0.784 264 G HN 0.493 nan 8.290 nan 0.000 0.543 265 N N -0.301 118.506 118.700 0.180 0.000 2.268 265 N HA 0.288 5.035 4.740 0.012 0.000 0.204 265 N C 0.424 176.009 175.510 0.125 0.000 1.124 265 N CA -0.240 52.899 53.050 0.149 0.000 0.838 265 N CB 0.290 38.882 38.487 0.176 0.000 0.994 265 N HN 0.269 nan 8.380 nan 0.000 0.489 266 M N 0.351 120.034 119.600 0.139 0.000 2.359 266 M HA 0.287 4.774 4.480 0.012 0.000 0.322 266 M C 0.063 176.430 176.300 0.113 0.000 1.166 266 M CA -0.237 55.133 55.300 0.117 0.000 1.067 266 M CB 1.504 34.189 32.600 0.143 0.000 1.523 266 M HN 0.026 nan 8.290 nan 0.000 0.467 267 T N -1.063 113.566 114.554 0.124 0.000 2.933 267 T HA 0.477 4.834 4.350 0.012 0.000 0.305 267 T C -0.619 174.157 174.700 0.127 0.000 1.092 267 T CA -1.174 60.994 62.100 0.114 0.000 1.008 267 T CB 1.325 70.261 68.868 0.113 0.000 1.102 267 T HN 0.649 nan 8.240 nan 0.000 0.469 268 R N 2.115 122.665 120.500 0.082 0.000 2.345 268 R HA 0.427 4.774 4.340 0.012 0.000 0.331 268 R C -0.479 175.849 176.300 0.048 0.000 1.067 268 R CA -0.094 56.040 56.100 0.056 0.000 0.962 268 R CB -0.109 30.194 30.300 0.005 0.000 0.987 268 R HN 0.528 nan 8.270 nan 0.000 0.451 269 L N 5.344 126.610 121.223 0.072 0.000 2.354 269 L HA 0.526 4.873 4.340 0.012 0.000 0.269 269 L C -2.125 174.741 176.870 -0.006 0.000 1.005 269 L CA -2.635 52.226 54.840 0.036 0.000 0.819 269 L CB 2.432 44.531 42.059 0.066 0.000 1.311 269 L HN 0.366 nan 8.230 nan 0.000 0.423 270 P HA 0.257 nan 4.420 nan 0.000 0.276 270 P C -1.305 175.974 177.300 -0.035 0.000 1.235 270 P CA -0.227 62.837 63.100 -0.061 0.000 0.772 270 P CB 0.809 32.467 31.700 -0.069 0.000 0.871 271 R N 2.259 122.782 120.500 0.038 0.000 2.668 271 R HA 0.455 4.802 4.340 0.012 0.000 0.272 271 R C -0.724 175.616 176.300 0.067 0.000 1.019 271 R CA -1.123 54.988 56.100 0.019 0.000 0.894 271 R CB 1.813 32.106 30.300 -0.013 0.000 1.228 271 R HN 0.397 nan 8.270 nan 0.000 0.460 272 L N 3.515 124.727 121.223 -0.018 0.000 2.356 272 L HA 0.243 4.591 4.340 0.012 0.000 0.282 272 L C -0.748 176.090 176.870 -0.054 0.000 1.132 272 L CA -0.780 54.050 54.840 -0.018 0.000 0.923 272 L CB 0.337 42.370 42.059 -0.044 0.000 1.278 272 L HN 0.420 nan 8.230 nan 0.000 0.436 273 L N 6.102 127.292 121.223 -0.054 0.000 2.385 273 L HA 0.238 4.585 4.340 0.012 0.000 0.281 273 L C -0.552 176.287 176.870 -0.052 0.000 1.106 273 L CA 0.406 55.141 54.840 -0.176 0.000 0.856 273 L CB 0.985 42.733 42.059 -0.519 0.000 1.186 273 L HN 0.245 nan 8.230 nan 0.000 0.453 274 V N 6.983 126.835 119.914 -0.104 0.000 2.357 274 V HA 0.449 4.576 4.120 0.012 0.000 0.284 274 V C -0.422 175.568 176.094 -0.174 0.000 1.018 274 V CA -0.578 61.664 62.300 -0.097 0.000 0.841 274 V CB 1.318 33.085 31.823 -0.094 0.000 0.991 274 V HN 0.617 nan 8.190 nan 0.000 0.437 275 L N 8.932 130.023 121.223 -0.219 0.000 2.406 275 L HA 0.715 5.062 4.340 0.012 0.000 0.272 275 L C -2.543 174.209 176.870 -0.196 0.000 0.980 275 L CA -1.801 52.878 54.840 -0.268 0.000 0.831 275 L CB 2.676 44.507 42.059 -0.380 0.000 1.253 275 L HN 0.364 nan 8.230 nan 0.000 0.406 276 P HA 0.052 nan 4.420 nan 0.000 0.271 276 P C -1.239 176.146 177.300 0.142 0.000 1.216 276 P CA -0.315 62.852 63.100 0.111 0.000 0.776 276 P CB 0.716 32.580 31.700 0.273 0.000 0.881 277 K N 4.112 124.508 120.400 -0.008 0.000 2.349 277 K HA 0.295 4.622 4.320 0.012 0.000 0.289 277 K C -0.553 176.056 176.600 0.015 0.000 1.064 277 K CA -0.283 55.949 56.287 -0.092 0.000 0.947 277 K CB -0.293 32.142 32.500 -0.108 0.000 1.007 277 K HN 0.431 nan 8.250 nan 0.000 0.478 278 F N -0.258 119.647 119.950 -0.075 0.000 2.664 278 F HA 0.583 5.117 4.527 0.012 0.000 0.317 278 F C -1.168 174.598 175.800 -0.057 0.000 1.108 278 F CA -1.064 56.896 58.000 -0.067 0.000 0.957 278 F CB 1.735 40.718 39.000 -0.029 0.000 1.365 278 F HN 0.135 nan 8.300 nan 0.000 0.475 279 S N 2.316 118.146 115.700 0.216 0.000 2.721 279 S HA 0.491 4.969 4.470 0.012 0.000 0.264 279 S C -1.228 173.494 174.600 0.204 0.000 1.161 279 S CA -0.454 57.817 58.200 0.119 0.000 1.113 279 S CB 0.855 64.070 63.200 0.024 0.000 1.079 279 S HN 0.703 nan 8.310 nan 0.000 0.479 280 L N 3.084 124.474 121.223 0.278 0.000 2.295 280 L HA 0.558 4.905 4.340 0.012 0.000 0.285 280 L C -0.109 176.860 176.870 0.165 0.000 1.035 280 L CA -0.240 54.730 54.840 0.218 0.000 0.806 280 L CB 1.361 43.575 42.059 0.259 0.000 1.214 280 L HN 0.612 nan 8.230 nan 0.000 0.426 281 E N 3.142 123.420 120.200 0.129 0.000 2.325 281 E HA 0.330 4.687 4.350 0.012 0.000 0.248 281 E C -1.211 175.456 176.600 0.111 0.000 0.912 281 E CA -0.455 56.014 56.400 0.114 0.000 0.782 281 E CB 1.271 31.022 29.700 0.085 0.000 1.264 281 E HN 0.627 nan 8.360 nan 0.000 0.417 282 T N 0.591 115.224 114.554 0.132 0.000 2.916 282 T HA 0.547 4.904 4.350 0.012 0.000 0.292 282 T C -0.486 174.291 174.700 0.128 0.000 1.064 282 T CA -0.967 61.207 62.100 0.123 0.000 1.011 282 T CB 1.850 70.800 68.868 0.137 0.000 1.152 282 T HN 0.356 nan 8.240 nan 0.000 0.510 283 E N 0.973 121.240 120.200 0.111 0.000 2.244 283 E HA 0.551 4.909 4.350 0.012 0.000 0.260 283 E C -1.525 175.139 176.600 0.107 0.000 0.884 283 E CA -0.811 55.654 56.400 0.109 0.000 0.777 283 E CB 1.703 31.453 29.700 0.083 0.000 1.197 283 E HN 0.563 nan 8.360 nan 0.000 0.416 284 V N 3.581 123.578 119.914 0.140 0.000 2.481 284 V HA 0.178 4.305 4.120 0.012 0.000 0.286 284 V C -0.089 176.069 176.094 0.108 0.000 1.042 284 V CA -0.662 61.717 62.300 0.132 0.000 0.928 284 V CB 1.585 33.539 31.823 0.219 0.000 0.986 284 V HN 0.698 nan 8.190 nan 0.000 0.462 285 D N 3.804 124.240 120.400 0.059 0.000 2.313 285 D HA 0.264 4.911 4.640 0.012 0.000 0.239 285 D C 0.564 176.883 176.300 0.032 0.000 1.142 285 D CA -0.122 53.901 54.000 0.038 0.000 0.847 285 D CB 1.292 42.090 40.800 -0.003 0.000 1.082 285 D HN 0.432 nan 8.370 nan 0.000 0.480 286 L N 3.679 124.948 121.223 0.077 0.000 2.612 286 L HA 0.195 4.543 4.340 0.012 0.000 0.230 286 L C 2.271 179.160 176.870 0.031 0.000 1.140 286 L CA -0.243 54.652 54.840 0.093 0.000 0.896 286 L CB -0.170 42.003 42.059 0.189 0.000 1.065 286 L HN 0.381 nan 8.230 nan 0.000 0.447 287 R N 1.254 121.683 120.500 -0.118 0.000 2.096 287 R HA -0.177 4.170 4.340 0.012 0.000 0.229 287 R C 2.199 178.243 176.300 -0.427 0.000 1.134 287 R CA 1.727 57.505 56.100 -0.538 0.000 0.917 287 R CB 0.012 29.919 30.300 -0.655 0.000 0.832 287 R HN 0.199 nan 8.270 nan 0.000 0.430 288 K N -0.363 119.876 120.400 -0.269 0.000 2.009 288 K HA -0.125 4.202 4.320 0.012 0.000 0.210 288 K C -0.519 176.009 176.600 -0.120 0.000 1.049 288 K CA 1.931 58.109 56.287 -0.183 0.000 0.929 288 K CB -1.108 31.307 32.500 -0.141 0.000 0.714 288 K HN 0.285 nan 8.250 nan 0.000 0.440 289 P HA -0.178 nan 4.420 nan 0.000 0.215 289 P C 1.473 178.752 177.300 -0.035 0.000 1.157 289 P CA 1.324 64.364 63.100 -0.099 0.000 0.874 289 P CB -0.008 31.619 31.700 -0.122 0.000 0.790 290 L N -0.786 120.462 121.223 0.042 0.000 2.056 290 L HA -0.178 4.169 4.340 0.012 0.000 0.207 290 L C 2.405 179.375 176.870 0.168 0.000 1.078 290 L CA 1.565 56.505 54.840 0.167 0.000 0.749 290 L CB -0.912 41.358 42.059 0.352 0.000 0.901 290 L HN 0.038 nan 8.230 nan 0.000 0.433 291 E N 0.120 120.384 120.200 0.108 0.000 2.077 291 E HA -0.210 4.147 4.350 0.012 0.000 0.193 291 E C 1.887 178.513 176.600 0.043 0.000 0.989 291 E CA 1.210 57.663 56.400 0.088 0.000 0.800 291 E CB -0.130 29.552 29.700 -0.029 0.000 0.746 291 E HN 0.458 nan 8.360 nan 0.000 0.452 292 N N 0.719 119.419 118.700 -0.000 0.000 2.205 292 N HA -0.126 4.621 4.740 0.012 0.000 0.186 292 N C 1.534 177.048 175.510 0.006 0.000 1.015 292 N CA 0.830 53.871 53.050 -0.014 0.000 0.862 292 N CB -0.108 38.350 38.487 -0.049 0.000 0.986 292 N HN 0.184 nan 8.380 nan 0.000 0.429 293 L N -0.800 120.441 121.223 0.030 0.000 2.599 293 L HA 0.165 4.512 4.340 0.012 0.000 0.230 293 L C 1.211 178.126 176.870 0.075 0.000 1.141 293 L CA 0.323 55.197 54.840 0.056 0.000 0.877 293 L CB -0.283 41.830 42.059 0.089 0.000 1.009 293 L HN 0.269 nan 8.230 nan 0.000 0.447 294 G N -0.181 108.659 108.800 0.067 0.000 2.179 294 G HA2 -0.278 3.689 3.960 0.012 0.000 0.220 294 G HA3 -0.278 3.689 3.960 0.012 0.000 0.220 294 G C 0.360 175.302 174.900 0.071 0.000 0.990 294 G CA -0.311 44.824 45.100 0.058 0.000 0.646 294 G HN 0.265 nan 8.290 nan 0.000 0.517 295 M N 3.023 122.691 119.600 0.114 0.000 3.561 295 M HA 0.286 4.773 4.480 0.012 0.000 0.230 295 M C 1.753 178.182 176.300 0.215 0.000 1.387 295 M CA 0.660 56.032 55.300 0.121 0.000 1.570 295 M CB 0.281 32.959 32.600 0.131 0.000 1.057 295 M HN 0.338 nan 8.290 nan 0.000 0.607 296 T N -3.901 110.750 114.554 0.160 0.000 3.010 296 T HA 0.003 4.361 4.350 0.012 0.000 0.252 296 T C 1.297 176.099 174.700 0.169 0.000 1.047 296 T CA 0.478 62.704 62.100 0.210 0.000 1.140 296 T CB 0.053 68.991 68.868 0.117 0.000 0.885 296 T HN 0.291 nan 8.240 nan 0.000 0.464 297 D N 2.533 122.972 120.400 0.066 0.000 2.116 297 D HA -0.144 4.504 4.640 0.012 0.000 0.193 297 D C 2.212 178.508 176.300 -0.006 0.000 0.998 297 D CA 1.834 55.847 54.000 0.021 0.000 0.836 297 D CB -0.482 40.305 40.800 -0.022 0.000 0.951 297 D HN 0.652 nan 8.370 nan 0.000 0.449 298 M N -1.481 118.053 119.600 -0.109 0.000 2.260 298 M HA -0.147 4.340 4.480 0.012 0.000 0.261 298 M C 1.487 177.654 176.300 -0.221 0.000 1.066 298 M CA 1.557 56.714 55.300 -0.239 0.000 1.082 298 M CB -0.639 31.684 32.600 -0.461 0.000 1.388 298 M HN -0.129 nan 8.290 nan 0.000 0.419 299 F N 0.691 120.708 119.950 0.111 0.000 2.698 299 F HA 0.288 4.824 4.527 0.015 0.000 0.295 299 F C 0.747 176.610 175.800 0.105 0.000 1.124 299 F CA 0.005 58.091 58.000 0.144 0.000 1.426 299 F CB 0.045 39.094 39.000 0.082 0.000 1.120 299 F HN -0.005 nan 8.300 nan 0.000 0.583 300 R N 1.238 121.819 120.500 0.135 0.000 2.207 300 R HA 0.126 4.473 4.340 0.012 0.000 0.334 300 R C 1.285 177.413 176.300 -0.286 0.000 1.013 300 R CA -0.210 55.849 56.100 -0.070 0.000 0.858 300 R CB 1.018 31.322 30.300 0.008 0.000 1.094 300 R HN 0.222 nan 8.270 nan 0.000 0.457 301 Q N 2.444 121.756 119.800 -0.813 0.000 2.047 301 Q HA -0.215 4.132 4.340 0.012 0.000 0.211 301 Q C 0.121 175.761 176.000 -0.601 0.000 1.005 301 Q CA 2.032 57.199 55.803 -1.060 0.000 0.866 301 Q CB 0.030 27.941 28.738 -1.379 0.000 0.938 301 Q HN 0.595 nan 8.270 nan 0.000 0.414 302 F N -0.213 119.673 119.950 -0.107 0.000 2.663 302 F HA 0.209 4.744 4.527 0.013 0.000 0.299 302 F C 1.294 177.083 175.800 -0.018 0.000 1.143 302 F CA 0.177 58.153 58.000 -0.040 0.000 1.387 302 F CB 0.332 39.310 39.000 -0.037 0.000 1.019 302 F HN 0.167 nan 8.300 nan 0.000 0.523 303 Q N -0.395 119.449 119.800 0.074 0.000 2.237 303 Q HA 0.354 4.701 4.340 0.012 0.000 0.254 303 Q C 0.817 176.837 176.000 0.034 0.000 0.771 303 Q CA -0.055 55.784 55.803 0.059 0.000 0.958 303 Q CB 0.658 29.424 28.738 0.048 0.000 1.202 303 Q HN 0.202 nan 8.270 nan 0.000 0.492 304 A N 1.957 124.801 122.820 0.041 0.000 2.520 304 A HA 0.050 4.378 4.320 0.012 0.000 0.245 304 A C -0.384 177.236 177.584 0.060 0.000 1.072 304 A CA 0.411 52.479 52.037 0.051 0.000 0.761 304 A CB 0.138 19.253 19.000 0.193 0.000 1.004 304 A HN 0.140 nan 8.150 nan 0.000 0.499 305 D N 2.772 123.132 120.400 -0.067 0.000 2.464 305 D HA 0.351 4.998 4.640 0.012 0.000 0.243 305 D C -1.065 175.133 176.300 -0.170 0.000 1.104 305 D CA -0.152 53.815 54.000 -0.056 0.000 0.883 305 D CB 0.281 41.040 40.800 -0.067 0.000 1.050 305 D HN 0.398 nan 8.370 nan 0.000 0.524 306 F N 1.706 121.628 119.950 -0.047 0.000 2.819 306 F HA 0.043 4.576 4.527 0.011 0.000 0.294 306 F C 2.353 178.107 175.800 -0.076 0.000 1.166 306 F CA -0.174 57.782 58.000 -0.073 0.000 1.374 306 F CB 0.552 39.491 39.000 -0.102 0.000 0.956 306 F HN 0.287 nan 8.300 nan 0.000 0.509 307 T N -4.336 110.253 114.554 0.059 0.000 2.929 307 T HA -0.152 4.205 4.350 0.012 0.000 0.271 307 T C 2.104 176.821 174.700 0.027 0.000 1.085 307 T CA 1.595 63.717 62.100 0.036 0.000 1.125 307 T CB -0.241 68.642 68.868 0.025 0.000 0.874 307 T HN 0.159 nan 8.240 nan 0.000 0.494 308 S N 0.868 116.588 115.700 0.033 0.000 2.428 308 S HA 0.156 4.633 4.470 0.012 0.000 0.230 308 S C 1.643 176.247 174.600 0.007 0.000 1.014 308 S CA 0.599 58.851 58.200 0.085 0.000 0.957 308 S CB -0.305 62.978 63.200 0.139 0.000 0.784 308 S HN 0.406 nan 8.310 nan 0.000 0.499 309 L N 1.265 122.397 121.223 -0.151 0.000 2.062 309 L HA 0.266 4.613 4.340 0.012 0.000 0.202 309 L C 0.632 177.298 176.870 -0.340 0.000 1.079 309 L CA 1.377 55.883 54.840 -0.558 0.000 0.755 309 L CB -0.155 41.686 42.059 -0.363 0.000 0.913 309 L HN 0.287 nan 8.230 nan 0.000 0.445 310 S N -1.704 113.908 115.700 -0.145 0.000 2.542 310 S HA 0.372 4.849 4.470 0.012 0.000 0.276 310 S C -1.085 173.500 174.600 -0.024 0.000 1.148 310 S CA -0.130 58.020 58.200 -0.083 0.000 0.886 310 S CB 0.945 64.082 63.200 -0.104 0.000 1.109 310 S HN 0.386 nan 8.310 nan 0.000 0.458 311 D N 1.565 121.960 120.400 -0.008 0.000 2.559 311 D HA 0.147 4.794 4.640 0.012 0.000 0.234 311 D C 1.134 177.437 176.300 0.006 0.000 1.226 311 D CA -0.367 53.639 54.000 0.009 0.000 0.830 311 D CB 0.366 41.176 40.800 0.017 0.000 1.028 311 D HN 0.567 nan 8.370 nan 0.000 0.492 312 Q N 1.119 120.915 119.800 -0.006 0.000 2.020 312 Q HA -0.100 4.247 4.340 0.012 0.000 0.198 312 Q C 0.107 176.106 176.000 -0.001 0.000 0.974 312 Q CA 1.072 56.871 55.803 -0.006 0.000 0.829 312 Q CB 0.273 29.001 28.738 -0.016 0.000 0.894 312 Q HN 0.592 nan 8.270 nan 0.000 0.433 313 E N -0.119 120.076 120.200 -0.007 0.000 2.416 313 E HA 0.526 4.884 4.350 0.012 0.000 0.273 313 E C -2.744 173.860 176.600 0.006 0.000 0.935 313 E CA -2.622 53.778 56.400 -0.000 0.000 0.784 313 E CB 1.479 31.170 29.700 -0.015 0.000 1.301 313 E HN -0.069 nan 8.360 nan 0.000 0.454 314 P HA 0.233 nan 4.420 nan 0.000 0.271 314 P C -1.038 176.265 177.300 0.006 0.000 1.216 314 P CA -0.012 63.115 63.100 0.045 0.000 0.771 314 P CB 0.432 32.176 31.700 0.074 0.000 0.864 315 L N 3.678 124.920 121.223 0.033 0.000 2.422 315 L HA 0.613 4.961 4.340 0.012 0.000 0.264 315 L C -0.200 176.733 176.870 0.104 0.000 0.984 315 L CA -0.807 53.982 54.840 -0.086 0.000 0.819 315 L CB 2.221 44.068 42.059 -0.353 0.000 1.330 315 L HN 0.590 nan 8.230 nan 0.000 0.410 316 H N 0.443 119.429 119.070 -0.141 0.000 3.046 316 H HA 0.410 4.973 4.556 0.011 0.000 0.363 316 H C -1.490 173.800 175.328 -0.063 0.000 1.203 316 H CA -0.837 55.231 56.048 0.033 0.000 1.169 316 H CB 1.576 31.322 29.762 -0.027 0.000 1.851 316 H HN 0.267 nan 8.280 nan 0.000 0.546 317 V N 2.799 122.715 119.914 0.003 0.000 2.450 317 V HA 0.125 4.252 4.120 0.012 0.000 0.281 317 V C 1.488 177.546 176.094 -0.059 0.000 1.019 317 V CA 0.774 62.993 62.300 -0.135 0.000 1.062 317 V CB -0.093 31.571 31.823 -0.265 0.000 0.979 317 V HN 0.965 nan 8.190 nan 0.000 0.477 318 A N 4.858 127.570 122.820 -0.180 0.000 1.861 318 A HA 0.114 4.441 4.320 0.012 0.000 0.212 318 A C 0.946 178.588 177.584 0.097 0.000 1.199 318 A CA 0.737 52.733 52.037 -0.069 0.000 0.613 318 A CB 0.131 19.019 19.000 -0.187 0.000 0.846 318 A HN 0.677 nan 8.150 nan 0.000 0.446 319 Q N -1.501 118.337 119.800 0.063 0.000 2.372 319 Q HA 0.675 5.022 4.340 0.012 0.000 0.273 319 Q C -1.413 174.678 176.000 0.151 0.000 1.078 319 Q CA -0.309 55.560 55.803 0.111 0.000 0.806 319 Q CB 1.983 30.743 28.738 0.036 0.000 1.332 319 Q HN 0.389 nan 8.270 nan 0.000 0.435 320 A N 2.746 125.694 122.820 0.214 0.000 2.411 320 A HA 0.708 5.035 4.320 0.012 0.000 0.285 320 A C -0.961 176.716 177.584 0.154 0.000 1.129 320 A CA -0.462 51.704 52.037 0.215 0.000 0.736 320 A CB 0.442 19.671 19.000 0.383 0.000 1.186 320 A HN 0.546 nan 8.150 nan 0.000 0.445 321 L N -0.688 120.606 121.223 0.119 0.000 2.397 321 L HA 0.899 5.246 4.340 0.012 0.000 0.251 321 L C -0.617 176.318 176.870 0.108 0.000 1.064 321 L CA -0.676 54.230 54.840 0.109 0.000 0.859 321 L CB 1.820 43.928 42.059 0.083 0.000 1.468 321 L HN 0.617 nan 8.230 nan 0.000 0.411 322 Q N 0.926 120.796 119.800 0.117 0.000 2.334 322 Q HA 0.377 4.724 4.340 0.012 0.000 0.249 322 Q C -1.673 174.397 176.000 0.116 0.000 0.909 322 Q CA -0.559 55.303 55.803 0.097 0.000 0.823 322 Q CB 1.836 30.611 28.738 0.063 0.000 1.353 322 Q HN 0.740 nan 8.270 nan 0.000 0.433 323 K N 3.024 123.488 120.400 0.108 0.000 2.227 323 K HA 0.552 4.880 4.320 0.012 0.000 0.280 323 K C -1.254 175.432 176.600 0.143 0.000 1.041 323 K CA -0.377 55.981 56.287 0.119 0.000 0.905 323 K CB 1.118 33.679 32.500 0.102 0.000 1.068 323 K HN 0.393 nan 8.250 nan 0.000 0.470 324 V N 4.123 124.138 119.914 0.169 0.000 2.735 324 V HA 0.445 4.572 4.120 0.012 0.000 0.310 324 V C -0.851 175.355 176.094 0.187 0.000 1.061 324 V CA -0.986 61.444 62.300 0.217 0.000 0.913 324 V CB 2.029 34.021 31.823 0.282 0.000 1.005 324 V HN 0.739 nan 8.190 nan 0.000 0.428 325 K N 3.820 124.319 120.400 0.166 0.000 2.443 325 K HA 0.712 5.039 4.320 0.012 0.000 0.252 325 K C -1.438 175.184 176.600 0.036 0.000 0.933 325 K CA -0.555 55.794 56.287 0.104 0.000 0.792 325 K CB 2.983 35.528 32.500 0.076 0.000 1.185 325 K HN 0.642 nan 8.250 nan 0.000 0.425 326 I N 1.762 122.358 120.570 0.044 0.000 2.569 326 I HA 0.246 4.423 4.170 0.012 0.000 0.290 326 I C -1.363 174.705 176.117 -0.082 0.000 1.088 326 I CA -0.407 60.865 61.300 -0.046 0.000 1.047 326 I CB 1.719 39.750 38.000 0.052 0.000 1.237 326 I HN 0.619 nan 8.210 nan 0.000 0.421 327 E N 6.783 126.863 120.200 -0.200 0.000 2.182 327 E HA 0.423 4.780 4.350 0.012 0.000 0.258 327 E C -1.385 174.994 176.600 -0.368 0.000 0.879 327 E CA -0.654 55.597 56.400 -0.247 0.000 0.754 327 E CB 2.528 32.122 29.700 -0.178 0.000 1.162 327 E HN 0.283 nan 8.360 nan 0.000 0.419 328 V N 3.871 123.437 119.914 -0.580 0.000 2.398 328 V HA 0.387 4.515 4.120 0.012 0.000 0.286 328 V C -0.106 175.768 176.094 -0.367 0.000 1.026 328 V CA -0.711 61.260 62.300 -0.548 0.000 0.868 328 V CB 1.141 32.382 31.823 -0.970 0.000 0.982 328 V HN 0.738 nan 8.190 nan 0.000 0.443 329 N N 2.507 121.118 118.700 -0.148 0.000 3.157 329 N HA 0.340 5.088 4.740 0.012 0.000 0.291 329 N C 0.305 175.898 175.510 0.139 0.000 1.515 329 N CA -0.914 52.094 53.050 -0.071 0.000 0.807 329 N CB 0.918 39.354 38.487 -0.086 0.000 1.672 329 N HN 0.253 nan 8.380 nan 0.000 0.592 330 E N -0.565 119.702 120.200 0.112 0.000 2.160 330 E HA -0.138 4.219 4.350 0.012 0.000 0.195 330 E C 1.195 178.076 176.600 0.468 0.000 0.991 330 E CA 1.626 58.201 56.400 0.291 0.000 0.810 330 E CB -0.160 29.647 29.700 0.178 0.000 0.742 330 E HN 0.554 nan 8.360 nan 0.000 0.466 331 S N -1.362 114.473 115.700 0.225 0.000 2.388 331 S HA 0.191 4.668 4.470 0.012 0.000 0.223 331 S C 0.927 175.456 174.600 -0.119 0.000 1.034 331 S CA 0.990 59.248 58.200 0.098 0.000 0.963 331 S CB 0.071 63.251 63.200 -0.032 0.000 0.827 331 S HN 0.375 nan 8.310 nan 0.000 0.481 332 G N -1.039 107.515 108.800 -0.410 0.000 2.552 332 G HA2 0.377 4.344 3.960 0.012 0.000 0.137 332 G HA3 0.377 4.344 3.960 0.012 0.000 0.137 332 G C -1.410 173.011 174.900 -0.799 0.000 1.135 332 G CA 0.028 44.441 45.100 -1.146 0.000 1.047 332 G HN 0.267 nan 8.290 nan 0.000 0.501 333 T N -0.034 114.124 114.554 -0.659 0.000 2.952 333 T HA 0.586 4.943 4.350 0.012 0.000 0.305 333 T C -1.253 173.094 174.700 -0.588 0.000 1.064 333 T CA -0.271 61.551 62.100 -0.463 0.000 1.008 333 T CB 2.065 70.817 68.868 -0.192 0.000 1.078 333 T HN 0.780 nan 8.240 nan 0.000 0.459 334 V N 2.464 122.096 119.914 -0.470 0.000 2.376 334 V HA 0.833 4.960 4.120 0.012 0.000 0.287 334 V C -0.108 175.723 176.094 -0.440 0.000 1.015 334 V CA -0.667 61.320 62.300 -0.522 0.000 0.834 334 V CB 1.085 32.700 31.823 -0.346 0.000 1.001 334 V HN 1.104 nan 8.190 nan 0.000 0.428 335 A N 3.576 126.073 122.820 -0.539 0.000 2.401 335 A HA 0.951 5.278 4.320 0.012 0.000 0.310 335 A C -0.453 176.897 177.584 -0.390 0.000 1.075 335 A CA -0.586 51.097 52.037 -0.589 0.000 0.746 335 A CB 2.206 20.477 19.000 -1.214 0.000 1.277 335 A HN 0.696 nan 8.150 nan 0.000 0.425 336 S N -0.166 115.488 115.700 -0.076 0.000 2.546 336 S HA 0.787 5.264 4.470 0.012 0.000 0.274 336 S C -1.039 173.815 174.600 0.424 0.000 1.121 336 S CA -0.243 58.117 58.200 0.266 0.000 0.887 336 S CB 1.650 64.986 63.200 0.227 0.000 1.094 336 S HN 1.465 nan 8.310 nan 0.000 0.474 337 S N 1.752 117.694 115.700 0.402 0.000 2.548 337 S HA 0.711 5.188 4.470 0.012 0.000 0.276 337 S C -1.510 173.192 174.600 0.170 0.000 1.129 337 S CA -0.390 57.967 58.200 0.262 0.000 0.931 337 S CB 1.670 64.946 63.200 0.127 0.000 1.068 337 S HN 0.605 nan 8.310 nan 0.000 0.480 338 S N 3.028 118.810 115.700 0.137 0.000 2.745 338 S HA 0.545 5.022 4.470 0.012 0.000 0.283 338 S C -0.649 174.010 174.600 0.099 0.000 1.170 338 S CA -0.395 57.887 58.200 0.137 0.000 1.119 338 S CB 0.768 64.058 63.200 0.150 0.000 1.035 338 S HN 0.861 nan 8.310 nan 0.000 0.483 339 T N 2.941 117.540 114.554 0.076 0.000 2.794 339 T HA 0.827 5.184 4.350 0.012 0.000 0.280 339 T C -0.325 174.417 174.700 0.069 0.000 0.987 339 T CA -0.408 61.725 62.100 0.054 0.000 0.993 339 T CB 1.179 70.049 68.868 0.003 0.000 0.939 339 T HN 0.803 nan 8.240 nan 0.000 0.449 340 A N 3.567 126.429 122.820 0.070 0.000 2.475 340 A HA 0.766 5.094 4.320 0.012 0.000 0.301 340 A C -1.088 176.528 177.584 0.055 0.000 1.059 340 A CA -0.732 51.340 52.037 0.057 0.000 0.710 340 A CB 2.098 21.128 19.000 0.051 0.000 1.288 340 A HN 0.833 nan 8.150 nan 0.000 0.408 341 V N 2.982 122.916 119.914 0.034 0.000 2.376 341 V HA 0.426 4.553 4.120 0.012 0.000 0.287 341 V C -0.727 175.351 176.094 -0.028 0.000 1.015 341 V CA -0.058 62.258 62.300 0.026 0.000 0.834 341 V CB 1.004 32.846 31.823 0.032 0.000 1.001 341 V HN 0.692 nan 8.190 nan 0.000 0.428 342 I N 4.990 125.525 120.570 -0.058 0.000 2.406 342 I HA 0.442 4.619 4.170 0.012 0.000 0.290 342 I C -0.291 175.691 176.117 -0.225 0.000 0.999 342 I CA -1.009 60.202 61.300 -0.147 0.000 1.124 342 I CB 2.190 40.104 38.000 -0.143 0.000 1.289 342 I HN 0.207 nan 8.210 nan 0.000 0.441 343 V N 5.451 125.160 119.914 -0.341 0.000 2.356 343 V HA 0.217 4.344 4.120 0.012 0.000 0.258 343 V C 0.390 176.221 176.094 -0.437 0.000 1.065 343 V CA 0.130 62.156 62.300 -0.457 0.000 0.935 343 V CB 0.401 31.863 31.823 -0.600 0.000 1.061 343 V HN 0.956 nan 8.190 nan 0.000 0.484 344 S N 3.686 119.148 115.700 -0.396 0.000 3.601 344 S HA 0.201 4.679 4.470 0.012 0.000 0.730 344 S C -0.526 173.927 174.600 -0.245 0.000 0.515 344 S CA 0.373 58.389 58.200 -0.308 0.000 1.463 344 S CB -0.976 62.045 63.200 -0.298 0.000 0.924 344 S HN 2.434 nan 8.310 nan 0.000 1.050 345 A N 5.431 128.152 122.820 -0.164 0.000 2.583 345 A HA 0.778 5.105 4.320 0.012 0.000 0.292 345 A C -1.153 176.393 177.584 -0.063 0.000 1.045 345 A CA -0.953 51.014 52.037 -0.117 0.000 0.672 345 A CB 1.141 20.069 19.000 -0.120 0.000 1.283 345 A HN 0.660 nan 8.150 nan 0.000 0.419 346 R N 1.138 121.612 120.500 -0.043 0.000 2.295 346 R HA 0.517 4.864 4.340 0.012 0.000 0.324 346 R C -0.850 175.443 176.300 -0.010 0.000 0.968 346 R CA -0.345 55.742 56.100 -0.020 0.000 0.837 346 R CB 1.409 31.700 30.300 -0.015 0.000 1.133 346 R HN 0.834 nan 8.270 nan 0.000 0.450 347 M N 2.041 121.641 119.600 -0.001 0.000 2.227 347 M HA 0.397 4.884 4.480 0.012 0.000 0.335 347 M C -0.440 175.865 176.300 0.008 0.000 1.053 347 M CA -0.660 54.645 55.300 0.007 0.000 0.973 347 M CB 1.841 34.449 32.600 0.015 0.000 1.623 347 M HN 0.719 nan 8.290 nan 0.000 0.434 348 A N 7.282 130.109 122.820 0.012 0.000 2.546 348 A HA 0.367 4.694 4.320 0.012 0.000 0.243 348 A C -2.182 175.409 177.584 0.012 0.000 1.063 348 A CA -0.910 51.134 52.037 0.012 0.000 0.757 348 A CB -0.901 18.109 19.000 0.016 0.000 0.991 348 A HN 0.631 nan 8.150 nan 0.000 0.503 349 P HA -0.080 nan 4.420 nan 0.000 0.261 349 P C -0.087 177.218 177.300 0.009 0.000 1.165 349 P CA 0.266 63.369 63.100 0.005 0.000 0.759 349 P CB 0.287 31.989 31.700 0.003 0.000 0.772 350 E N 2.363 122.566 120.200 0.006 0.000 2.480 350 E HA -0.075 4.282 4.350 0.012 0.000 0.258 350 E C -0.016 176.591 176.600 0.011 0.000 0.984 350 E CA -0.038 56.369 56.400 0.011 0.000 0.930 350 E CB 0.320 30.021 29.700 0.002 0.000 0.936 350 E HN 0.390 nan 8.360 nan 0.000 0.466 351 E N 5.454 125.667 120.200 0.021 0.000 2.194 351 E HA 0.192 4.549 4.350 0.012 0.000 0.284 351 E C -0.798 175.815 176.600 0.022 0.000 1.035 351 E CA -0.407 56.007 56.400 0.022 0.000 0.836 351 E CB 0.628 30.346 29.700 0.030 0.000 1.070 351 E HN 0.502 nan 8.360 nan 0.000 0.401 352 I N 6.578 127.156 120.570 0.014 0.000 2.420 352 I HA 0.264 4.441 4.170 0.012 0.000 0.282 352 I C -0.492 175.633 176.117 0.014 0.000 1.019 352 I CA -0.783 60.523 61.300 0.009 0.000 1.130 352 I CB 1.006 39.002 38.000 -0.007 0.000 1.262 352 I HN 0.434 nan 8.210 nan 0.000 0.454 353 I N 6.828 127.412 120.570 0.022 0.000 2.392 353 I HA 0.455 4.632 4.170 0.012 0.000 0.295 353 I C -0.055 176.076 176.117 0.024 0.000 0.985 353 I CA -0.466 60.850 61.300 0.028 0.000 1.221 353 I CB 1.539 39.562 38.000 0.038 0.000 1.366 353 I HN 0.527 nan 8.210 nan 0.000 0.467 354 M N 5.679 125.293 119.600 0.024 0.000 2.204 354 M HA 0.446 4.933 4.480 0.012 0.000 0.293 354 M C -1.372 174.948 176.300 0.034 0.000 0.994 354 M CA -0.455 54.858 55.300 0.022 0.000 0.925 354 M CB 2.488 35.094 32.600 0.011 0.000 1.577 354 M HN 0.361 nan 8.290 nan 0.000 0.439 355 D N 2.222 122.646 120.400 0.040 0.000 2.861 355 D HA 0.112 4.759 4.640 0.012 0.000 0.216 355 D C -0.882 175.450 176.300 0.054 0.000 1.323 355 D CA -0.640 53.391 54.000 0.052 0.000 0.917 355 D CB 2.337 43.181 40.800 0.073 0.000 1.582 355 D HN 0.611 nan 8.370 nan 0.000 0.576 356 R N 2.956 123.485 120.500 0.049 0.000 3.563 356 R HA -0.077 4.270 4.340 0.012 0.000 0.297 356 R C -2.302 174.051 176.300 0.089 0.000 0.645 356 R CA 0.187 56.322 56.100 0.058 0.000 1.048 356 R CB 0.059 30.384 30.300 0.041 0.000 0.914 356 R HN 0.166 nan 8.270 nan 0.000 0.358 357 P HA 0.342 nan 4.420 nan 0.000 0.309 357 P C -1.211 176.227 177.300 0.230 0.000 1.302 357 P CA -0.693 62.488 63.100 0.135 0.000 0.835 357 P CB 0.905 32.619 31.700 0.024 0.000 1.324 358 F N -1.177 118.843 119.950 0.116 0.000 2.598 358 F HA 0.763 5.299 4.527 0.014 0.000 0.327 358 F C -1.156 174.762 175.800 0.196 0.000 1.057 358 F CA -1.644 56.451 58.000 0.158 0.000 0.957 358 F CB 0.391 39.477 39.000 0.144 0.000 1.278 358 F HN 0.097 nan 8.300 nan 0.000 0.484 359 L N 3.032 124.412 121.223 0.260 0.000 2.334 359 L HA 0.726 5.074 4.340 0.012 0.000 0.275 359 L C -1.092 175.948 176.870 0.284 0.000 1.036 359 L CA -0.670 54.240 54.840 0.116 0.000 0.807 359 L CB 1.323 43.472 42.059 0.150 0.000 1.231 359 L HN 0.722 nan 8.230 nan 0.000 0.438 360 F N 3.056 123.064 119.950 0.096 0.000 2.613 360 F HA 0.850 5.383 4.527 0.010 0.000 0.310 360 F C -1.609 174.300 175.800 0.181 0.000 1.085 360 F CA -1.163 56.970 58.000 0.222 0.000 0.945 360 F CB 1.513 40.682 39.000 0.283 0.000 1.298 360 F HN 0.139 nan 8.300 nan 0.000 0.455 361 V N 3.340 123.525 119.914 0.451 0.000 2.532 361 V HA 0.365 4.492 4.120 0.012 0.000 0.294 361 V C -0.778 175.595 176.094 0.465 0.000 1.036 361 V CA -0.814 61.663 62.300 0.295 0.000 0.876 361 V CB 1.495 33.414 31.823 0.160 0.000 1.012 361 V HN 0.833 nan 8.190 nan 0.000 0.432 362 V N 5.744 125.909 119.914 0.419 0.000 2.488 362 V HA 0.528 4.655 4.120 0.012 0.000 0.277 362 V C 0.275 176.489 176.094 0.200 0.000 1.046 362 V CA -0.151 62.349 62.300 0.334 0.000 0.986 362 V CB 1.191 33.126 31.823 0.187 0.000 0.989 362 V HN 0.864 nan 8.190 nan 0.000 0.475 363 R N 2.566 123.213 120.500 0.244 0.000 2.673 363 R HA 0.442 4.790 4.340 0.012 0.000 0.281 363 R C -1.181 175.233 176.300 0.191 0.000 0.991 363 R CA -0.876 55.333 56.100 0.183 0.000 0.896 363 R CB 1.588 32.017 30.300 0.215 0.000 1.201 363 R HN 0.866 nan 8.270 nan 0.000 0.457 364 H N 3.615 122.704 119.070 0.032 0.000 2.741 364 H HA 0.257 4.820 4.556 0.012 0.000 0.282 364 H C 0.252 175.633 175.328 0.089 0.000 1.122 364 H CA -0.287 55.787 56.048 0.045 0.000 1.293 364 H CB 0.694 30.439 29.762 -0.028 0.000 1.415 364 H HN 0.563 nan 8.280 nan 0.000 0.472 365 N N 5.246 123.890 118.700 -0.094 0.000 2.166 365 N HA -0.107 4.640 4.740 0.012 0.000 0.186 365 N C -0.948 174.527 175.510 -0.058 0.000 1.019 365 N CA 1.036 54.080 53.050 -0.010 0.000 0.856 365 N CB -0.992 37.549 38.487 0.090 0.000 0.993 365 N HN 0.584 nan 8.380 nan 0.000 0.426 366 P HA -0.071 nan 4.420 nan 0.000 0.216 366 P C 1.461 178.812 177.300 0.084 0.000 1.150 366 P CA 1.644 64.714 63.100 -0.050 0.000 0.837 366 P CB -0.083 31.582 31.700 -0.057 0.000 0.786 367 T N -6.537 108.130 114.554 0.188 0.000 3.015 367 T HA 0.338 4.696 4.350 0.012 0.000 0.250 367 T C 1.454 176.233 174.700 0.132 0.000 1.057 367 T CA 0.470 62.698 62.100 0.212 0.000 1.066 367 T CB -0.483 68.543 68.868 0.264 0.000 0.959 367 T HN 0.188 nan 8.240 nan 0.000 0.488 368 G N 1.592 110.461 108.800 0.116 0.000 2.149 368 G HA2 -0.212 3.755 3.960 0.012 0.000 0.235 368 G HA3 -0.212 3.755 3.960 0.012 0.000 0.235 368 G C 0.006 174.931 174.900 0.042 0.000 1.018 368 G CA 0.053 45.197 45.100 0.074 0.000 0.728 368 G HN 0.674 nan 8.290 nan 0.000 0.508 369 T N 0.750 115.344 114.554 0.067 0.000 2.739 369 T HA 0.428 4.786 4.350 0.012 0.000 0.298 369 T C 0.626 175.310 174.700 -0.026 0.000 0.929 369 T CA 0.368 62.468 62.100 -0.001 0.000 1.014 369 T CB 1.801 70.618 68.868 -0.085 0.000 0.914 369 T HN 1.292 nan 8.240 nan 0.000 0.509 370 V N 6.668 126.553 119.914 -0.047 0.000 2.387 370 V HA 0.294 4.422 4.120 0.012 0.000 0.260 370 V C 0.763 176.813 176.094 -0.073 0.000 1.054 370 V CA -0.040 62.227 62.300 -0.054 0.000 0.967 370 V CB -0.512 31.255 31.823 -0.094 0.000 1.036 370 V HN 0.887 nan 8.190 nan 0.000 0.481 371 L N 5.867 127.025 121.223 -0.108 0.000 2.102 371 L HA 0.350 4.697 4.340 0.012 0.000 0.202 371 L C 0.296 176.873 176.870 -0.488 0.000 1.076 371 L CA 1.108 55.786 54.840 -0.268 0.000 0.761 371 L CB -0.201 41.723 42.059 -0.224 0.000 0.921 371 L HN 0.540 nan 8.230 nan 0.000 0.444 372 F N -0.801 119.128 119.950 -0.035 0.000 2.613 372 F HA 0.647 5.180 4.527 0.010 0.000 0.314 372 F C -0.205 175.567 175.800 -0.047 0.000 1.075 372 F CA -0.943 57.063 58.000 0.010 0.000 0.945 372 F CB 1.996 41.071 39.000 0.125 0.000 1.310 372 F HN -0.218 nan 8.300 nan 0.000 0.467 373 M N 1.029 120.625 119.600 -0.007 0.000 2.523 373 M HA 0.861 5.349 4.480 0.012 0.000 0.287 373 M C -1.315 174.498 176.300 -0.812 0.000 1.160 373 M CA -0.385 54.593 55.300 -0.536 0.000 0.902 373 M CB 2.259 34.494 32.600 -0.608 0.000 1.752 373 M HN 0.768 nan 8.290 nan 0.000 0.504 374 G N 1.330 109.281 108.800 -1.415 0.000 2.554 374 G HA2 0.614 4.581 3.960 0.012 0.000 0.306 374 G HA3 0.614 4.581 3.960 0.012 0.000 0.306 374 G C -2.396 172.165 174.900 -0.565 0.000 1.320 374 G CA -0.673 43.962 45.100 -0.776 0.000 0.800 374 G HN 0.770 nan 8.290 nan 0.000 0.481 375 Q N -0.408 119.316 119.800 -0.126 0.000 2.274 375 Q HA 0.574 4.921 4.340 0.012 0.000 0.268 375 Q C -1.234 174.678 176.000 -0.147 0.000 1.015 375 Q CA -0.665 55.066 55.803 -0.119 0.000 0.775 375 Q CB 3.022 31.768 28.738 0.014 0.000 1.256 375 Q HN 0.394 nan 8.270 nan 0.000 0.442 376 V N 2.472 122.128 119.914 -0.429 0.000 2.628 376 V HA 0.386 4.513 4.120 0.012 0.000 0.306 376 V C 0.139 176.144 176.094 -0.148 0.000 1.045 376 V CA -0.945 61.094 62.300 -0.435 0.000 0.905 376 V CB 1.844 33.084 31.823 -0.971 0.000 0.997 376 V HN 0.863 nan 8.190 nan 0.000 0.436 377 M N 3.443 123.067 119.600 0.040 0.000 2.336 377 M HA 0.048 4.536 4.480 0.012 0.000 0.371 377 M C 0.387 176.894 176.300 0.344 0.000 1.542 377 M CA 0.538 55.952 55.300 0.191 0.000 0.959 377 M CB -0.003 32.744 32.600 0.245 0.000 2.033 377 M HN 0.855 nan 8.290 nan 0.000 0.472 378 E N 7.831 128.195 120.200 0.274 0.000 2.338 378 E HA 0.308 4.666 4.350 0.012 0.000 0.272 378 E C -2.062 174.462 176.600 -0.126 0.000 1.029 378 E CA -1.694 54.830 56.400 0.207 0.000 0.872 378 E CB 0.748 30.554 29.700 0.177 0.000 1.015 378 E HN 0.477 nan 8.360 nan 0.000 0.417 379 P HA 0.000 nan 4.420 nan 0.000 0.216 379 P CA 0.000 62.641 63.100 -0.765 0.000 0.800 379 P CB 0.000 31.466 31.700 -0.390 0.000 0.726