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 3fj1_1_B DATA FIRST_RESID 4 DATA SEQUENCE HITRXRREID EIPEAVQRLL DHGAQDVARV AAVLRLRDPS FVATVARGSS DATA SEQUENCE DHVCTYLSYA AELLLGLPVA SLGPSVASVY DARLRLDRAL CLAVSQSGKS DATA SEQUENCE PDIVAXTRNA GRDGALCVAL TNDAASPLAG VSAHTIDIHA GPELSVAATK DATA SEQUENCE TFVTSAVAGL XLLADWAEDD GLRAALGNLP ETLAAASRID WPEXRVAIGA DATA SEQUENCE RPSLFTLGRG TSLAVSNEAA LKFKETCQLH AESYSSAEVL HGPVSIVEEG DATA SEQUENCE FPVLGFAAGD AAEAPLAEIA DQIAAKGATV FATTGRVTRA RVLEHVRSGH DATA SEQUENCE ALTDPLSLIV SFYSXVEAFA SERGIDPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.321 175.328 -0.011 0.000 0.993 4 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 4 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 5 I N 0.150 120.713 120.570 -0.010 0.000 2.612 5 I HA 0.735 4.906 4.170 0.001 0.000 0.295 5 I C 0.808 176.917 176.117 -0.014 0.000 1.011 5 I CA -0.232 61.061 61.300 -0.012 0.000 1.326 5 I CB 1.863 39.857 38.000 -0.009 0.000 1.427 5 I HN 0.540 nan 8.210 nan 0.000 0.537 6 T N 2.337 116.881 114.554 -0.017 0.000 2.813 6 T HA 0.299 4.650 4.350 0.001 0.000 0.297 6 T C 0.710 175.399 174.700 -0.018 0.000 1.036 6 T CA -0.667 61.421 62.100 -0.019 0.000 1.044 6 T CB 0.648 69.502 68.868 -0.023 0.000 0.993 6 T HN 0.589 nan 8.240 nan 0.000 0.535 10 R N 1.099 121.594 120.500 -0.008 0.000 2.081 10 R HA -0.066 4.274 4.340 0.001 0.000 0.235 10 R C 1.615 177.915 176.300 -0.001 0.000 1.131 10 R CA 2.115 58.213 56.100 -0.003 0.000 0.960 10 R CB -0.178 30.119 30.300 -0.005 0.000 0.856 10 R HN 0.400 nan 8.270 nan 0.000 0.436 11 E N 0.343 120.537 120.200 -0.009 0.000 2.051 11 E HA -0.204 4.147 4.350 0.001 0.000 0.192 11 E C 1.991 178.592 176.600 0.002 0.000 0.991 11 E CA 1.596 57.989 56.400 -0.011 0.000 0.799 11 E CB -0.092 29.587 29.700 -0.035 0.000 0.748 11 E HN 0.424 nan 8.360 nan 0.000 0.449 12 I N 1.445 122.017 120.570 0.002 0.000 2.226 12 I HA -0.270 3.900 4.170 0.001 0.000 0.245 12 I C 1.859 178.003 176.117 0.045 0.000 1.100 12 I CA 1.136 62.459 61.300 0.039 0.000 1.374 12 I CB -0.238 37.790 38.000 0.047 0.000 1.057 12 I HN 0.077 nan 8.210 nan 0.000 0.413 13 D N 0.714 121.130 120.400 0.026 0.000 2.218 13 D HA -0.159 4.481 4.640 0.001 0.000 0.204 13 D C 1.966 178.284 176.300 0.030 0.000 0.976 13 D CA 1.060 55.075 54.000 0.024 0.000 0.853 13 D CB -0.154 40.654 40.800 0.014 0.000 0.939 13 D HN 0.447 nan 8.370 nan 0.000 0.481 14 E N -0.175 120.043 120.200 0.030 0.000 2.435 14 E HA 0.019 4.370 4.350 0.001 0.000 0.195 14 E C 2.086 178.715 176.600 0.048 0.000 1.029 14 E CA -0.138 56.282 56.400 0.034 0.000 0.865 14 E CB 0.247 29.965 29.700 0.029 0.000 0.833 14 E HN 0.320 nan 8.360 nan 0.000 0.510 15 I N 1.493 122.099 120.570 0.060 0.000 2.127 15 I HA -0.237 3.933 4.170 0.001 0.000 0.241 15 I C -0.748 175.412 176.117 0.071 0.000 1.075 15 I CA 1.320 62.669 61.300 0.081 0.000 1.334 15 I CB -1.307 36.764 38.000 0.118 0.000 1.040 15 I HN 0.072 nan 8.210 nan 0.000 0.405 16 P HA -0.182 nan 4.420 nan 0.000 0.215 16 P C 1.395 178.719 177.300 0.040 0.000 1.157 16 P CA 1.426 64.556 63.100 0.050 0.000 0.874 16 P CB -0.029 31.696 31.700 0.041 0.000 0.790 17 E N -0.926 119.297 120.200 0.039 0.000 2.216 17 E HA -0.019 4.331 4.350 0.001 0.000 0.192 17 E C 2.042 178.668 176.600 0.044 0.000 0.988 17 E CA 0.913 57.334 56.400 0.035 0.000 0.834 17 E CB -0.688 29.032 29.700 0.033 0.000 0.772 17 E HN 0.133 nan 8.360 nan 0.000 0.479 18 A N 1.024 123.877 122.820 0.055 0.000 1.902 18 A HA -0.150 4.171 4.320 0.001 0.000 0.217 18 A C 2.567 180.189 177.584 0.064 0.000 1.181 18 A CA 1.442 53.522 52.037 0.071 0.000 0.623 18 A CB -0.674 18.370 19.000 0.074 0.000 0.818 18 A HN 0.136 nan 8.150 nan 0.000 0.443 19 V N -0.221 119.724 119.914 0.051 0.000 2.407 19 V HA -0.270 3.850 4.120 0.001 0.000 0.248 19 V C 2.731 178.827 176.094 0.004 0.000 1.055 19 V CA 2.330 64.650 62.300 0.034 0.000 1.049 19 V CB -0.728 31.118 31.823 0.039 0.000 0.662 19 V HN 0.698 nan 8.190 nan 0.000 0.455 20 Q N 0.390 120.191 119.800 0.001 0.000 2.124 20 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 20 Q C 2.294 178.251 176.000 -0.072 0.000 0.977 20 Q CA 1.776 57.560 55.803 -0.031 0.000 0.850 20 Q CB -0.269 28.459 28.738 -0.016 0.000 0.901 20 Q HN 0.529 nan 8.270 nan 0.000 0.429 21 R N -0.613 119.868 120.500 -0.031 0.000 2.115 21 R HA -0.094 4.246 4.340 0.001 0.000 0.230 21 R C 2.160 178.343 176.300 -0.195 0.000 1.111 21 R CA 1.075 57.154 56.100 -0.034 0.000 0.976 21 R CB -0.441 29.924 30.300 0.108 0.000 0.870 21 R HN 0.277 nan 8.270 nan 0.000 0.445 22 L N 1.290 122.445 121.223 -0.112 0.000 2.017 22 L HA -0.140 4.201 4.340 0.001 0.000 0.208 22 L C 1.929 178.715 176.870 -0.140 0.000 1.073 22 L CA 1.667 56.438 54.840 -0.115 0.000 0.745 22 L CB -0.536 41.543 42.059 0.033 0.000 0.894 22 L HN 0.102 nan 8.230 nan 0.000 0.432 23 L N -0.428 120.728 121.223 -0.111 0.000 2.042 23 L HA -0.244 4.096 4.340 0.001 0.000 0.210 23 L C 2.297 179.057 176.870 -0.182 0.000 1.076 23 L CA 1.554 56.326 54.840 -0.113 0.000 0.749 23 L CB -0.896 41.112 42.059 -0.084 0.000 0.893 23 L HN 0.321 nan 8.230 nan 0.000 0.432 24 D N -1.352 118.869 120.400 -0.298 0.000 2.103 24 D HA -0.128 4.513 4.640 0.001 0.000 0.199 24 D C 2.056 178.023 176.300 -0.555 0.000 0.978 24 D CA 1.304 55.013 54.000 -0.484 0.000 0.829 24 D CB -0.115 40.215 40.800 -0.783 0.000 0.981 24 D HN 0.416 nan 8.370 nan 0.000 0.464 25 H N -1.368 117.561 119.070 -0.235 0.000 2.648 25 H HA 0.330 4.887 4.556 0.001 0.000 0.265 25 H C 1.791 177.016 175.328 -0.173 0.000 0.961 25 H CA 0.658 56.564 56.048 -0.237 0.000 1.185 25 H CB 0.612 30.180 29.762 -0.322 0.000 1.449 25 H HN 0.119 nan 8.280 nan 0.000 0.523 26 G N 0.130 108.861 108.800 -0.115 0.000 2.921 26 G HA2 0.146 4.106 3.960 0.001 0.000 0.213 26 G HA3 0.146 4.106 3.960 0.001 0.000 0.213 26 G C 1.740 176.645 174.900 0.009 0.000 1.143 26 G CA 0.546 45.667 45.100 0.035 0.000 0.764 26 G HN 0.355 nan 8.290 nan 0.000 0.542 27 A N 0.624 123.423 122.820 -0.035 0.000 1.902 27 A HA -0.085 4.236 4.320 0.001 0.000 0.217 27 A C 2.330 179.904 177.584 -0.017 0.000 1.181 27 A CA 1.595 53.613 52.037 -0.032 0.000 0.623 27 A CB -0.279 18.690 19.000 -0.052 0.000 0.818 27 A HN 0.293 nan 8.150 nan 0.000 0.443 28 Q N -0.068 119.728 119.800 -0.008 0.000 2.050 28 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 28 Q C 1.622 177.622 176.000 -0.001 0.000 0.980 28 Q CA 1.734 57.535 55.803 -0.002 0.000 0.840 28 Q CB -0.492 28.251 28.738 0.008 0.000 0.898 28 Q HN 0.634 nan 8.270 nan 0.000 0.424 29 D N 0.052 120.462 120.400 0.016 0.000 2.097 29 D HA -0.113 4.528 4.640 0.001 0.000 0.195 29 D C 2.113 178.402 176.300 -0.019 0.000 0.989 29 D CA 0.814 54.822 54.000 0.014 0.000 0.827 29 D CB -0.190 40.637 40.800 0.046 0.000 0.966 29 D HN 0.018 nan 8.370 nan 0.000 0.456 30 V N 1.433 121.339 119.914 -0.013 0.000 2.295 30 V HA -0.246 3.874 4.120 0.001 0.000 0.246 30 V C 2.532 178.596 176.094 -0.049 0.000 1.049 30 V CA 1.861 64.143 62.300 -0.029 0.000 1.024 30 V CB -0.832 30.983 31.823 -0.013 0.000 0.648 30 V HN 0.195 nan 8.190 nan 0.000 0.447 31 A N 0.188 122.985 122.820 -0.038 0.000 1.933 31 A HA -0.276 4.044 4.320 0.001 0.000 0.218 31 A C 2.363 179.905 177.584 -0.069 0.000 1.175 31 A CA 2.197 54.209 52.037 -0.042 0.000 0.628 31 A CB -0.551 18.433 19.000 -0.028 0.000 0.814 31 A HN 0.561 nan 8.150 nan 0.000 0.444 32 R N -0.417 120.038 120.500 -0.076 0.000 2.066 32 R HA -0.076 4.264 4.340 0.001 0.000 0.232 32 R C 1.806 177.990 176.300 -0.194 0.000 1.131 32 R CA 1.896 57.936 56.100 -0.100 0.000 0.955 32 R CB -0.534 29.727 30.300 -0.065 0.000 0.851 32 R HN 0.229 nan 8.270 nan 0.000 0.432 33 V N 1.282 121.046 119.914 -0.251 0.000 2.358 33 V HA -0.170 3.950 4.120 0.001 0.000 0.246 33 V C 2.512 178.397 176.094 -0.348 0.000 1.047 33 V CA 1.808 63.860 62.300 -0.413 0.000 1.035 33 V CB -0.795 30.798 31.823 -0.383 0.000 0.658 33 V HN 0.585 nan 8.190 nan 0.000 0.452 34 A N 0.179 122.862 122.820 -0.227 0.000 1.940 34 A HA -0.140 4.181 4.320 0.001 0.000 0.219 34 A C 2.434 179.870 177.584 -0.247 0.000 1.176 34 A CA 2.151 54.064 52.037 -0.207 0.000 0.631 34 A CB -0.748 18.229 19.000 -0.038 0.000 0.814 34 A HN 0.570 nan 8.150 nan 0.000 0.446 35 A N -0.582 122.132 122.820 -0.176 0.000 1.902 35 A HA 0.010 4.331 4.320 0.001 0.000 0.217 35 A C 2.236 179.705 177.584 -0.193 0.000 1.181 35 A CA 1.738 53.690 52.037 -0.142 0.000 0.623 35 A CB -0.976 17.968 19.000 -0.093 0.000 0.818 35 A HN 0.384 nan 8.150 nan 0.000 0.443 36 V N 0.171 119.942 119.914 -0.238 0.000 2.255 36 V HA -0.299 3.822 4.120 0.001 0.000 0.247 36 V C 2.600 178.502 176.094 -0.321 0.000 1.051 36 V CA 2.198 64.354 62.300 -0.240 0.000 1.018 36 V CB -0.825 30.840 31.823 -0.263 0.000 0.641 36 V HN 0.580 nan 8.190 nan 0.000 0.445 37 L N -0.570 120.339 121.223 -0.524 0.000 2.046 37 L HA -0.181 4.159 4.340 0.001 0.000 0.208 37 L C 2.715 179.133 176.870 -0.754 0.000 1.077 37 L CA 1.836 56.174 54.840 -0.835 0.000 0.747 37 L CB -0.638 40.490 42.059 -1.552 0.000 0.896 37 L HN 0.252 nan 8.230 nan 0.000 0.432 38 R N 0.078 120.219 120.500 -0.597 0.000 2.091 38 R HA -0.186 4.155 4.340 0.001 0.000 0.238 38 R C 2.164 178.439 176.300 -0.041 0.000 1.136 38 R CA 1.415 57.424 56.100 -0.151 0.000 0.959 38 R CB -0.003 30.291 30.300 -0.009 0.000 0.856 38 R HN 0.236 nan 8.270 nan 0.000 0.437 39 L N 0.397 121.564 121.223 -0.094 0.000 2.209 39 L HA -0.015 4.326 4.340 0.001 0.000 0.207 39 L C 2.518 179.359 176.870 -0.049 0.000 1.094 39 L CA 1.265 56.076 54.840 -0.048 0.000 0.790 39 L CB -1.114 40.915 42.059 -0.050 0.000 0.932 39 L HN 0.311 nan 8.230 nan 0.000 0.447 40 R N 0.641 121.082 120.500 -0.098 0.000 2.096 40 R HA -0.190 4.151 4.340 0.001 0.000 0.235 40 R C 0.113 176.394 176.300 -0.031 0.000 1.127 40 R CA 1.124 57.176 56.100 -0.081 0.000 0.968 40 R CB -0.018 30.201 30.300 -0.136 0.000 0.861 40 R HN 0.204 nan 8.270 nan 0.000 0.440 41 D N 0.327 120.730 120.400 0.005 0.000 2.812 41 D HA -0.086 4.554 4.640 0.001 0.000 0.237 41 D C -2.331 174.024 176.300 0.092 0.000 1.162 41 D CA 0.322 54.386 54.000 0.107 0.000 0.740 41 D CB -0.104 40.749 40.800 0.089 0.000 1.000 41 D HN 0.298 nan 8.370 nan 0.000 0.416 42 P HA 0.065 nan 4.420 nan 0.000 0.269 42 P C 0.785 178.132 177.300 0.079 0.000 1.209 42 P CA -0.056 63.061 63.100 0.028 0.000 0.776 42 P CB 1.132 32.827 31.700 -0.008 0.000 0.876 43 S N 1.746 117.476 115.700 0.051 0.000 2.501 43 S HA 0.147 4.617 4.470 0.001 0.000 0.220 43 S C 0.463 175.226 174.600 0.272 0.000 0.997 43 S CA -0.062 58.232 58.200 0.156 0.000 0.919 43 S CB -0.826 62.494 63.200 0.199 0.000 0.778 43 S HN 0.571 nan 8.310 nan 0.000 0.523 44 F N -1.502 118.490 119.950 0.070 0.000 2.741 44 F HA 0.809 5.336 4.527 0.001 0.000 0.313 44 F C -1.717 174.131 175.800 0.081 0.000 1.153 44 F CA -1.609 56.426 58.000 0.058 0.000 0.931 44 F CB 1.160 40.178 39.000 0.031 0.000 1.335 44 F HN -0.187 nan 8.300 nan 0.000 0.460 45 V N 1.399 121.436 119.914 0.205 0.000 2.680 45 V HA 0.913 5.034 4.120 0.001 0.000 0.309 45 V C -0.389 175.842 176.094 0.229 0.000 1.052 45 V CA -0.455 61.910 62.300 0.108 0.000 0.908 45 V CB 1.396 33.296 31.823 0.128 0.000 1.001 45 V HN 1.242 nan 8.190 nan 0.000 0.431 46 A N 2.348 125.256 122.820 0.146 0.000 2.374 46 A HA 0.950 5.270 4.320 0.001 0.000 0.317 46 A C -0.107 177.532 177.584 0.092 0.000 1.094 46 A CA -0.396 51.739 52.037 0.162 0.000 0.765 46 A CB 1.797 20.905 19.000 0.180 0.000 1.268 46 A HN 1.000 nan 8.150 nan 0.000 0.438 47 T N -1.470 113.132 114.554 0.079 0.000 2.887 47 T HA 0.710 5.061 4.350 0.001 0.000 0.288 47 T C -0.947 173.782 174.700 0.048 0.000 1.021 47 T CA -0.670 61.464 62.100 0.056 0.000 1.000 47 T CB 1.401 70.300 68.868 0.052 0.000 1.034 47 T HN 0.853 nan 8.240 nan 0.000 0.467 48 V N 1.478 121.414 119.914 0.037 0.000 2.524 48 V HA 0.876 4.997 4.120 0.001 0.000 0.297 48 V C -0.049 176.057 176.094 0.020 0.000 1.035 48 V CA -0.359 61.959 62.300 0.030 0.000 0.867 48 V CB 0.622 32.462 31.823 0.029 0.000 1.004 48 V HN 1.507 nan 8.190 nan 0.000 0.426 49 A N 5.367 128.196 122.820 0.015 0.000 2.566 49 A HA 0.989 5.309 4.320 0.001 0.000 0.290 49 A C -1.049 176.531 177.584 -0.007 0.000 1.071 49 A CA -0.876 51.164 52.037 0.005 0.000 0.658 49 A CB 2.027 21.030 19.000 0.005 0.000 1.285 49 A HN 0.925 nan 8.150 nan 0.000 0.427 50 R N -0.003 120.487 120.500 -0.017 0.000 2.799 50 R HA 0.808 5.148 4.340 0.001 0.000 0.270 50 R C 0.583 176.850 176.300 -0.055 0.000 1.010 50 R CA -0.221 55.861 56.100 -0.031 0.000 0.916 50 R CB 0.811 31.103 30.300 -0.012 0.000 1.228 50 R HN 2.627 nan 8.270 nan 0.000 0.469 51 G N 0.845 109.599 108.800 -0.077 0.000 2.582 51 G HA2 -0.440 3.520 3.960 0.001 0.000 0.288 51 G HA3 -0.440 3.520 3.960 0.001 0.000 0.288 51 G C 0.737 175.533 174.900 -0.173 0.000 1.247 51 G CA 0.648 45.700 45.100 -0.081 0.000 0.972 51 G HN 0.740 nan 8.290 nan 0.000 0.557 52 S N -0.590 115.101 115.700 -0.016 0.000 2.383 52 S HA -0.117 4.354 4.470 0.001 0.000 0.229 52 S C 2.638 177.330 174.600 0.154 0.000 1.030 52 S CA 2.247 60.524 58.200 0.129 0.000 1.002 52 S CB -0.535 62.808 63.200 0.239 0.000 0.829 52 S HN 0.992 nan 8.310 nan 0.000 0.467 53 S N 0.963 116.709 115.700 0.076 0.000 2.419 53 S HA -0.122 4.348 4.470 0.001 0.000 0.235 53 S C 1.517 176.133 174.600 0.027 0.000 1.019 53 S CA 1.314 59.549 58.200 0.059 0.000 0.982 53 S CB -0.524 62.692 63.200 0.026 0.000 0.789 53 S HN 0.606 nan 8.310 nan 0.000 0.490 54 D N 0.507 120.869 120.400 -0.065 0.000 2.224 54 D HA -0.079 4.561 4.640 0.001 0.000 0.205 54 D C 1.682 177.989 176.300 0.012 0.000 0.965 54 D CA 0.816 54.775 54.000 -0.068 0.000 0.852 54 D CB -0.076 40.651 40.800 -0.121 0.000 0.947 54 D HN 0.420 nan 8.370 nan 0.000 0.494 55 H N -0.519 118.663 119.070 0.187 0.000 2.389 55 H HA -0.007 4.549 4.556 0.001 0.000 0.299 55 H C 2.352 177.880 175.328 0.333 0.000 1.081 55 H CA 0.664 56.865 56.048 0.254 0.000 1.345 55 H CB -0.534 29.389 29.762 0.267 0.000 1.393 55 H HN 0.066 nan 8.280 nan 0.000 0.520 56 V N 0.538 120.675 119.914 0.372 0.000 2.287 56 V HA -0.288 3.833 4.120 0.001 0.000 0.248 56 V C 2.846 179.011 176.094 0.119 0.000 1.053 56 V CA 1.751 64.110 62.300 0.097 0.000 1.027 56 V CB -0.839 30.918 31.823 -0.110 0.000 0.646 56 V HN 0.462 nan 8.190 nan 0.000 0.447 57 C N -0.236 119.127 119.300 0.105 0.000 2.401 57 C HA -0.199 4.261 4.460 0.001 0.000 0.276 57 C C 2.980 178.058 174.990 0.146 0.000 1.233 57 C CA 1.782 60.856 59.018 0.095 0.000 1.753 57 C CB -1.416 26.363 27.740 0.065 0.000 2.029 57 C HN 0.657 nan 8.230 nan 0.000 0.478 58 T N -0.248 114.429 114.554 0.205 0.000 2.684 58 T HA -0.209 4.141 4.350 0.001 0.000 0.267 58 T C 1.656 176.574 174.700 0.364 0.000 1.036 58 T CA 1.825 64.073 62.100 0.247 0.000 1.148 58 T CB -0.487 68.548 68.868 0.278 0.000 0.863 58 T HN 0.564 nan 8.240 nan 0.000 0.436 59 Y N 1.916 122.338 120.300 0.203 0.000 2.097 59 Y HA -0.060 4.490 4.550 0.001 0.000 0.282 59 Y C 2.066 178.054 175.900 0.147 0.000 1.152 59 Y CA 0.818 59.025 58.100 0.178 0.000 1.136 59 Y CB -0.844 37.681 38.460 0.108 0.000 0.975 59 Y HN 0.166 nan 8.280 nan 0.000 0.498 60 L N -1.158 120.209 121.223 0.240 0.000 2.201 60 L HA -0.195 4.146 4.340 0.001 0.000 0.212 60 L C 2.433 179.367 176.870 0.107 0.000 1.105 60 L CA 1.193 56.090 54.840 0.095 0.000 0.775 60 L CB -0.653 41.412 42.059 0.010 0.000 0.913 60 L HN 0.094 nan 8.230 nan 0.000 0.440 61 S N -0.956 114.810 115.700 0.111 0.000 2.345 61 S HA -0.175 4.296 4.470 0.001 0.000 0.220 61 S C 1.906 176.497 174.600 -0.016 0.000 1.031 61 S CA 1.177 59.386 58.200 0.015 0.000 0.996 61 S CB -0.360 62.811 63.200 -0.048 0.000 0.882 61 S HN 0.295 nan 8.310 nan 0.000 0.445 62 Y N 1.895 122.247 120.300 0.087 0.000 2.128 62 Y HA -0.195 4.355 4.550 0.001 0.000 0.284 62 Y C 2.702 178.643 175.900 0.070 0.000 1.154 62 Y CA 0.929 59.073 58.100 0.073 0.000 1.149 62 Y CB -0.896 37.610 38.460 0.078 0.000 0.976 62 Y HN 0.268 nan 8.280 nan 0.000 0.505 63 A N -0.078 122.896 122.820 0.257 0.000 1.883 63 A HA -0.184 4.137 4.320 0.001 0.000 0.217 63 A C 2.449 180.055 177.584 0.038 0.000 1.186 63 A CA 2.093 54.220 52.037 0.150 0.000 0.624 63 A CB -1.340 17.733 19.000 0.121 0.000 0.822 63 A HN 0.425 nan 8.150 nan 0.000 0.444 64 A N -0.360 122.459 122.820 -0.001 0.000 1.898 64 A HA -0.153 4.167 4.320 0.001 0.000 0.216 64 A C 1.916 179.444 177.584 -0.094 0.000 1.181 64 A CA 1.647 53.624 52.037 -0.098 0.000 0.620 64 A CB -0.518 18.433 19.000 -0.082 0.000 0.819 64 A HN 0.647 nan 8.150 nan 0.000 0.442 65 E N -0.173 120.005 120.200 -0.038 0.000 2.072 65 E HA -0.117 4.233 4.350 0.001 0.000 0.191 65 E C 1.916 178.509 176.600 -0.011 0.000 0.985 65 E CA 1.156 57.537 56.400 -0.032 0.000 0.801 65 E CB -0.245 29.431 29.700 -0.039 0.000 0.750 65 E HN 0.626 nan 8.360 nan 0.000 0.452 66 L N 0.305 121.546 121.223 0.030 0.000 2.131 66 L HA -0.104 4.237 4.340 0.001 0.000 0.206 66 L C 2.330 179.205 176.870 0.008 0.000 1.087 66 L CA 0.659 55.525 54.840 0.044 0.000 0.767 66 L CB -0.175 41.942 42.059 0.096 0.000 0.917 66 L HN 0.146 nan 8.230 nan 0.000 0.441 67 L N -0.898 120.308 121.223 -0.028 0.000 2.127 67 L HA -0.072 4.269 4.340 0.001 0.000 0.203 67 L C 1.992 178.778 176.870 -0.141 0.000 1.080 67 L CA 0.942 55.738 54.840 -0.073 0.000 0.768 67 L CB 0.046 42.038 42.059 -0.110 0.000 0.924 67 L HN 0.210 nan 8.230 nan 0.000 0.444 68 L N -1.552 119.546 121.223 -0.209 0.000 2.701 68 L HA 0.322 4.663 4.340 0.001 0.000 0.238 68 L C 1.292 178.062 176.870 -0.167 0.000 1.106 68 L CA 0.432 55.102 54.840 -0.284 0.000 0.898 68 L CB 0.309 42.023 42.059 -0.575 0.000 1.188 68 L HN 0.357 nan 8.230 nan 0.000 0.508 69 G N 1.334 110.070 108.800 -0.106 0.000 2.153 69 G HA2 -0.279 3.682 3.960 0.001 0.000 0.252 69 G HA3 -0.279 3.682 3.960 0.001 0.000 0.252 69 G C 0.112 174.990 174.900 -0.037 0.000 0.994 69 G CA 0.036 45.104 45.100 -0.054 0.000 0.698 69 G HN 0.220 nan 8.290 nan 0.000 0.521 70 L N 1.765 122.955 121.223 -0.055 0.000 2.275 70 L HA 0.424 4.764 4.340 0.001 0.000 0.288 70 L C -1.500 175.386 176.870 0.025 0.000 1.046 70 L CA -2.237 52.605 54.840 0.003 0.000 0.805 70 L CB 1.363 43.420 42.059 -0.003 0.000 1.193 70 L HN -0.043 nan 8.230 nan 0.000 0.426 71 P HA 0.112 nan 4.420 nan 0.000 0.275 71 P C -0.877 176.481 177.300 0.096 0.000 1.227 71 P CA -0.210 62.917 63.100 0.047 0.000 0.781 71 P CB 1.545 33.263 31.700 0.030 0.000 0.906 72 V N 2.425 122.366 119.914 0.044 0.000 2.409 72 V HA 0.551 4.672 4.120 0.001 0.000 0.291 72 V C 0.326 176.449 176.094 0.048 0.000 1.020 72 V CA -0.803 61.538 62.300 0.069 0.000 0.848 72 V CB 1.342 33.178 31.823 0.022 0.000 0.990 72 V HN 0.721 nan 8.190 nan 0.000 0.430 73 A N 3.321 126.200 122.820 0.098 0.000 2.271 73 A HA 0.680 5.000 4.320 0.001 0.000 0.317 73 A C 0.208 177.829 177.584 0.062 0.000 1.245 73 A CA -0.334 51.737 52.037 0.057 0.000 0.857 73 A CB 1.146 20.176 19.000 0.051 0.000 1.175 73 A HN 0.778 nan 8.150 nan 0.000 0.512 74 S N 3.218 118.940 115.700 0.036 0.000 2.448 74 S HA 0.453 4.924 4.470 0.001 0.000 0.279 74 S C -0.249 174.374 174.600 0.039 0.000 1.195 74 S CA -0.436 57.788 58.200 0.039 0.000 1.051 74 S CB -0.511 62.708 63.200 0.031 0.000 0.948 74 S HN 0.543 nan 8.310 nan 0.000 0.493 75 L N 5.121 126.373 121.223 0.048 0.000 2.260 75 L HA 0.420 4.760 4.340 0.001 0.000 0.289 75 L C 1.233 178.129 176.870 0.044 0.000 1.057 75 L CA -0.852 54.016 54.840 0.048 0.000 0.811 75 L CB 0.787 42.882 42.059 0.059 0.000 1.184 75 L HN 0.769 nan 8.230 nan 0.000 0.429 76 G N 3.826 112.653 108.800 0.045 0.000 2.335 76 G HA2 0.175 4.136 3.960 0.001 0.000 0.268 76 G HA3 0.175 4.136 3.960 0.001 0.000 0.268 76 G C -1.718 173.219 174.900 0.062 0.000 1.228 76 G CA -0.816 44.315 45.100 0.052 0.000 0.968 76 G HN 0.515 nan 8.290 nan 0.000 0.459 77 P HA -0.149 nan 4.420 nan 0.000 0.221 77 P C 2.139 179.474 177.300 0.058 0.000 1.145 77 P CA 1.486 64.614 63.100 0.046 0.000 0.795 77 P CB 0.270 31.988 31.700 0.029 0.000 0.775 78 S N -1.478 114.266 115.700 0.074 0.000 2.442 78 S HA -0.116 4.354 4.470 0.001 0.000 0.236 78 S C 1.912 176.628 174.600 0.193 0.000 1.007 78 S CA 0.989 59.237 58.200 0.080 0.000 0.965 78 S CB -1.699 61.553 63.200 0.088 0.000 0.773 78 S HN -0.024 nan 8.310 nan 0.000 0.504 79 V N 1.909 121.954 119.914 0.219 0.000 2.453 79 V HA -0.186 3.934 4.120 0.001 0.000 0.252 79 V C 2.950 179.156 176.094 0.186 0.000 1.068 79 V CA 1.882 64.328 62.300 0.242 0.000 1.070 79 V CB -1.353 30.538 31.823 0.113 0.000 0.664 79 V HN 0.729 nan 8.190 nan 0.000 0.461 80 A N 0.080 122.967 122.820 0.111 0.000 1.887 80 A HA -0.056 4.264 4.320 0.001 0.000 0.210 80 A C 2.460 180.069 177.584 0.043 0.000 1.221 80 A CA 1.277 53.357 52.037 0.072 0.000 0.635 80 A CB -0.618 18.411 19.000 0.049 0.000 0.881 80 A HN 0.605 nan 8.150 nan 0.000 0.456 81 S N -0.725 114.988 115.700 0.022 0.000 2.428 81 S HA -0.029 4.442 4.470 0.001 0.000 0.230 81 S C 1.520 176.084 174.600 -0.060 0.000 1.014 81 S CA 1.490 59.682 58.200 -0.013 0.000 0.957 81 S CB -0.183 63.009 63.200 -0.014 0.000 0.784 81 S HN 0.201 nan 8.310 nan 0.000 0.499 82 V N -0.599 119.246 119.914 -0.114 0.000 2.743 82 V HA 0.217 4.338 4.120 0.001 0.000 0.237 82 V C 1.732 177.630 176.094 -0.327 0.000 1.113 82 V CA 0.622 62.746 62.300 -0.294 0.000 1.141 82 V CB -0.633 30.887 31.823 -0.505 0.000 0.873 82 V HN 0.449 nan 8.190 nan 0.000 0.486 83 Y N -0.089 120.215 120.300 0.006 0.000 2.503 83 Y HA 0.212 4.762 4.550 0.001 0.000 0.278 83 Y C 1.256 177.159 175.900 0.006 0.000 1.111 83 Y CA 0.124 58.227 58.100 0.006 0.000 1.270 83 Y CB -0.071 38.393 38.460 0.006 0.000 1.063 83 Y HN 0.344 nan 8.280 nan 0.000 0.548 84 D N 0.679 121.159 120.400 0.134 0.000 2.686 84 D HA -0.192 4.449 4.640 0.001 0.000 0.235 84 D C 0.020 176.373 176.300 0.090 0.000 1.160 84 D CA 0.480 54.530 54.000 0.085 0.000 0.645 84 D CB -0.904 39.925 40.800 0.048 0.000 1.039 84 D HN 0.339 nan 8.370 nan 0.000 0.423 85 A N 1.093 123.980 122.820 0.111 0.000 2.425 85 A HA 0.408 4.728 4.320 0.001 0.000 0.249 85 A C 0.702 178.315 177.584 0.047 0.000 1.084 85 A CA -0.116 51.963 52.037 0.070 0.000 0.781 85 A CB 0.477 19.505 19.000 0.046 0.000 1.019 85 A HN 0.393 nan 8.150 nan 0.000 0.490 86 R N 2.398 122.918 120.500 0.033 0.000 2.234 86 R HA 0.501 4.841 4.340 0.001 0.000 0.324 86 R C -0.962 175.354 176.300 0.027 0.000 1.054 86 R CA -0.204 55.913 56.100 0.029 0.000 0.912 86 R CB 0.145 30.459 30.300 0.024 0.000 1.030 86 R HN 0.737 nan 8.270 nan 0.000 0.455 87 L N 4.172 125.416 121.223 0.036 0.000 2.358 87 L HA 0.519 4.859 4.340 0.001 0.000 0.268 87 L C 0.338 177.241 176.870 0.055 0.000 1.032 87 L CA -1.062 53.804 54.840 0.042 0.000 0.805 87 L CB 1.698 43.792 42.059 0.058 0.000 1.253 87 L HN 0.546 nan 8.230 nan 0.000 0.452 88 R N 2.346 122.885 120.500 0.065 0.000 2.369 88 R HA 0.344 4.685 4.340 0.001 0.000 0.310 88 R C -0.225 176.180 176.300 0.175 0.000 1.141 88 R CA -0.115 56.037 56.100 0.087 0.000 1.116 88 R CB 0.289 30.624 30.300 0.058 0.000 1.135 88 R HN 0.525 nan 8.270 nan 0.000 0.529 89 L N 1.011 122.333 121.223 0.166 0.000 3.066 89 L HA 0.191 4.531 4.340 0.001 0.000 0.265 89 L C 0.103 177.020 176.870 0.078 0.000 1.232 89 L CA -0.449 54.519 54.840 0.214 0.000 1.031 89 L CB 0.203 42.343 42.059 0.136 0.000 1.379 89 L HN 0.437 nan 8.230 nan 0.000 0.563 90 D N 1.368 121.822 120.400 0.090 0.000 2.533 90 D HA -0.069 4.572 4.640 0.001 0.000 0.236 90 D C 1.004 177.299 176.300 -0.009 0.000 1.137 90 D CA 0.493 54.515 54.000 0.037 0.000 0.867 90 D CB 0.550 41.382 40.800 0.054 0.000 1.170 90 D HN 0.045 nan 8.370 nan 0.000 0.474 91 R N 0.600 121.070 120.500 -0.051 0.000 3.977 91 R HA -0.197 4.144 4.340 0.001 0.000 0.428 91 R C 0.102 176.281 176.300 -0.202 0.000 1.079 91 R CA 1.080 57.127 56.100 -0.088 0.000 1.269 91 R CB -2.758 27.517 30.300 -0.041 0.000 1.856 91 R HN 0.517 nan 8.270 nan 0.000 0.551 92 A N 1.138 123.751 122.820 -0.345 0.000 2.366 92 A HA 0.443 4.763 4.320 0.001 0.000 0.249 92 A C 0.467 177.865 177.584 -0.311 0.000 1.084 92 A CA -0.188 51.478 52.037 -0.618 0.000 0.794 92 A CB 0.337 18.753 19.000 -0.972 0.000 1.034 92 A HN 0.212 nan 8.150 nan 0.000 0.491 93 L N 1.607 122.675 121.223 -0.257 0.000 2.289 93 L HA 0.559 4.899 4.340 0.001 0.000 0.285 93 L C -0.343 176.480 176.870 -0.078 0.000 1.049 93 L CA -0.304 54.466 54.840 -0.116 0.000 0.804 93 L CB 0.985 43.030 42.059 -0.022 0.000 1.195 93 L HN 0.711 nan 8.230 nan 0.000 0.428 94 C N 7.344 126.620 119.300 -0.040 0.000 2.301 94 C HA 0.537 4.998 4.460 0.001 0.000 0.323 94 C C -0.805 174.193 174.990 0.014 0.000 1.265 94 C CA -0.925 58.093 59.018 -0.000 0.000 1.503 94 C CB 0.084 27.828 27.740 0.006 0.000 2.195 94 C HN 0.805 nan 8.230 nan 0.000 0.477 95 L N 6.534 127.775 121.223 0.030 0.000 2.265 95 L HA 0.693 5.034 4.340 0.001 0.000 0.289 95 L C 0.232 177.117 176.870 0.026 0.000 1.033 95 L CA 0.267 55.125 54.840 0.029 0.000 0.814 95 L CB 0.887 42.972 42.059 0.042 0.000 1.203 95 L HN 0.935 nan 8.230 nan 0.000 0.423 96 A N 5.504 128.334 122.820 0.018 0.000 2.304 96 A HA 0.733 5.053 4.320 0.001 0.000 0.323 96 A C -0.986 176.603 177.584 0.008 0.000 1.195 96 A CA -0.481 51.564 52.037 0.014 0.000 0.826 96 A CB 1.330 20.337 19.000 0.011 0.000 1.184 96 A HN 0.449 nan 8.150 nan 0.000 0.496 97 V N 1.915 121.832 119.914 0.006 0.000 2.483 97 V HA 0.754 4.875 4.120 0.001 0.000 0.297 97 V C -0.113 175.983 176.094 0.003 0.000 1.027 97 V CA -0.250 62.050 62.300 -0.000 0.000 0.855 97 V CB 1.420 33.241 31.823 -0.004 0.000 0.995 97 V HN 0.998 nan 8.190 nan 0.000 0.424 98 S N 3.020 118.720 115.700 0.001 0.000 2.584 98 S HA 0.251 4.721 4.470 0.001 0.000 0.280 98 S C 0.314 174.915 174.600 0.001 0.000 1.162 98 S CA -0.401 57.801 58.200 0.003 0.000 0.951 98 S CB 2.013 65.214 63.200 0.001 0.000 1.108 98 S HN 0.737 nan 8.310 nan 0.000 0.464 99 Q N 2.769 122.574 119.800 0.008 0.000 2.014 99 Q HA -0.071 4.269 4.340 0.001 0.000 0.207 99 Q C 1.229 177.225 176.000 -0.005 0.000 0.993 99 Q CA 2.513 58.319 55.803 0.005 0.000 0.850 99 Q CB -0.464 28.284 28.738 0.016 0.000 0.916 99 Q HN 0.720 nan 8.270 nan 0.000 0.417 100 S N -1.473 114.225 115.700 -0.003 0.000 2.503 100 S HA 0.180 4.651 4.470 0.001 0.000 0.217 100 S C 0.992 175.585 174.600 -0.010 0.000 0.999 100 S CA 0.637 58.832 58.200 -0.008 0.000 0.914 100 S CB 0.442 63.639 63.200 -0.006 0.000 0.782 100 S HN 0.703 nan 8.310 nan 0.000 0.520 101 G N 1.870 110.665 108.800 -0.008 0.000 2.179 101 G HA2 -0.307 3.654 3.960 0.001 0.000 0.257 101 G HA3 -0.307 3.654 3.960 0.001 0.000 0.257 101 G C 0.652 175.547 174.900 -0.008 0.000 1.010 101 G CA 0.888 45.983 45.100 -0.008 0.000 0.736 101 G HN 0.499 nan 8.290 nan 0.000 0.513 102 K N -0.247 120.149 120.400 -0.006 0.000 2.348 102 K HA 0.233 4.553 4.320 0.001 0.000 0.194 102 K C 1.608 178.206 176.600 -0.005 0.000 1.052 102 K CA 0.525 56.808 56.287 -0.006 0.000 1.004 102 K CB 0.457 32.953 32.500 -0.006 0.000 0.873 102 K HN 0.326 nan 8.250 nan 0.000 0.523 103 S N 2.634 118.332 115.700 -0.003 0.000 2.737 103 S HA 0.006 4.476 4.470 0.001 0.000 0.315 103 S C -1.869 172.729 174.600 -0.002 0.000 1.236 103 S CA -1.102 57.097 58.200 -0.002 0.000 1.093 103 S CB 0.511 63.711 63.200 0.000 0.000 0.832 103 S HN -0.048 nan 8.310 nan 0.000 0.507 104 P HA -0.076 nan 4.420 nan 0.000 0.216 104 P C 0.857 178.155 177.300 -0.002 0.000 1.150 104 P CA 0.959 64.057 63.100 -0.004 0.000 0.837 104 P CB 0.109 31.805 31.700 -0.007 0.000 0.786 105 D N -1.035 119.365 120.400 -0.001 0.000 2.117 105 D HA -0.110 4.530 4.640 0.001 0.000 0.198 105 D C 1.918 178.223 176.300 0.008 0.000 0.982 105 D CA 0.945 54.947 54.000 0.003 0.000 0.828 105 D CB -0.507 40.295 40.800 0.004 0.000 0.967 105 D HN 0.047 nan 8.370 nan 0.000 0.464 106 I N 0.680 121.253 120.570 0.006 0.000 2.252 106 I HA -0.163 4.007 4.170 0.001 0.000 0.245 106 I C 2.522 178.643 176.117 0.007 0.000 1.102 106 I CA 0.614 61.919 61.300 0.008 0.000 1.385 106 I CB -1.134 36.869 38.000 0.006 0.000 1.064 106 I HN -0.084 nan 8.210 nan 0.000 0.414 107 V N 1.352 121.268 119.914 0.003 0.000 2.343 107 V HA -0.168 3.953 4.120 0.001 0.000 0.247 107 V C 1.764 177.860 176.094 0.003 0.000 1.051 107 V CA 1.239 63.540 62.300 0.001 0.000 1.036 107 V CB -1.090 30.731 31.823 -0.003 0.000 0.654 107 V HN 0.421 nan 8.190 nan 0.000 0.451 111 R N 1.622 122.125 120.500 0.005 0.000 2.080 111 R HA -0.080 4.261 4.340 0.001 0.000 0.236 111 R C 1.744 178.048 176.300 0.007 0.000 1.137 111 R CA 2.123 58.223 56.100 0.001 0.000 0.943 111 R CB -0.205 30.095 30.300 0.000 0.000 0.846 111 R HN 0.217 nan 8.270 nan 0.000 0.431 112 N N 0.374 119.082 118.700 0.014 0.000 2.166 112 N HA -0.116 4.625 4.740 0.001 0.000 0.186 112 N C 1.499 177.023 175.510 0.024 0.000 1.019 112 N CA 1.411 54.474 53.050 0.021 0.000 0.856 112 N CB -0.347 38.158 38.487 0.030 0.000 0.993 112 N HN 0.320 nan 8.380 nan 0.000 0.426 113 A N 0.300 123.135 122.820 0.026 0.000 1.908 113 A HA -0.030 4.290 4.320 0.001 0.000 0.218 113 A C 2.359 179.952 177.584 0.015 0.000 1.181 113 A CA 1.934 53.989 52.037 0.029 0.000 0.627 113 A CB -1.229 17.789 19.000 0.030 0.000 0.818 113 A HN 0.356 nan 8.150 nan 0.000 0.445 114 G N -0.718 108.085 108.800 0.004 0.000 2.404 114 G HA2 -0.254 3.707 3.960 0.001 0.000 0.215 114 G HA3 -0.254 3.707 3.960 0.001 0.000 0.215 114 G C 1.706 176.603 174.900 -0.004 0.000 1.174 114 G CA 0.984 46.079 45.100 -0.007 0.000 0.780 114 G HN 0.570 nan 8.290 nan 0.000 0.537 115 R N 0.467 120.968 120.500 0.002 0.000 2.117 115 R HA -0.117 4.224 4.340 0.001 0.000 0.243 115 R C 0.751 177.057 176.300 0.010 0.000 1.143 115 R CA 1.771 57.873 56.100 0.005 0.000 0.968 115 R CB -0.176 30.129 30.300 0.009 0.000 0.863 115 R HN 0.183 nan 8.270 nan 0.000 0.444 116 D N -1.608 118.802 120.400 0.018 0.000 2.358 116 D HA 0.177 4.817 4.640 0.001 0.000 0.224 116 D C 0.740 177.056 176.300 0.028 0.000 1.123 116 D CA 0.820 54.837 54.000 0.027 0.000 0.833 116 D CB 1.009 41.833 40.800 0.040 0.000 0.946 116 D HN 0.540 nan 8.370 nan 0.000 0.505 117 G N 0.198 109.005 108.800 0.011 0.000 2.218 117 G HA2 -0.166 3.795 3.960 0.001 0.000 0.216 117 G HA3 -0.166 3.795 3.960 0.001 0.000 0.216 117 G C 0.603 175.489 174.900 -0.023 0.000 0.994 117 G CA -0.071 45.029 45.100 -0.000 0.000 0.637 117 G HN 0.570 nan 8.290 nan 0.000 0.505 118 A N 0.179 122.984 122.820 -0.025 0.000 2.371 118 A HA 0.713 5.034 4.320 0.001 0.000 0.257 118 A C 0.225 177.781 177.584 -0.047 0.000 1.089 118 A CA 0.143 52.146 52.037 -0.057 0.000 0.794 118 A CB 0.827 19.801 19.000 -0.043 0.000 1.029 118 A HN 1.471 nan 8.150 nan 0.000 0.488 119 L N 2.906 124.093 121.223 -0.061 0.000 2.278 119 L HA 0.417 4.757 4.340 0.001 0.000 0.287 119 L C -0.554 176.306 176.870 -0.016 0.000 1.072 119 L CA -0.034 54.786 54.840 -0.033 0.000 0.819 119 L CB 0.159 42.196 42.059 -0.036 0.000 1.176 119 L HN 0.619 nan 8.230 nan 0.000 0.435 120 C N 4.962 124.260 119.300 -0.003 0.000 2.307 120 C HA 0.625 5.085 4.460 0.001 0.000 0.340 120 C C 0.051 175.061 174.990 0.032 0.000 1.275 120 C CA -0.885 58.135 59.018 0.004 0.000 1.811 120 C CB 0.413 28.149 27.740 -0.006 0.000 2.372 120 C HN 0.593 nan 8.230 nan 0.000 0.531 121 V N 3.528 123.462 119.914 0.032 0.000 2.444 121 V HA 0.689 4.809 4.120 0.001 0.000 0.294 121 V C 0.283 176.393 176.094 0.025 0.000 1.022 121 V CA -0.290 62.038 62.300 0.047 0.000 0.850 121 V CB 1.503 33.339 31.823 0.022 0.000 0.992 121 V HN 1.011 nan 8.190 nan 0.000 0.426 122 A N 6.182 129.016 122.820 0.025 0.000 2.276 122 A HA 0.833 5.154 4.320 0.001 0.000 0.316 122 A C -0.590 176.998 177.584 0.006 0.000 1.229 122 A CA -0.478 51.566 52.037 0.010 0.000 0.851 122 A CB 0.499 19.502 19.000 0.004 0.000 1.165 122 A HN 0.835 nan 8.150 nan 0.000 0.513 123 L N 2.857 124.079 121.223 -0.001 0.000 2.264 123 L HA 0.544 4.885 4.340 0.001 0.000 0.287 123 L C 0.333 177.195 176.870 -0.013 0.000 1.039 123 L CA -0.122 54.713 54.840 -0.009 0.000 0.829 123 L CB 1.053 43.101 42.059 -0.018 0.000 1.211 123 L HN 0.774 nan 8.230 nan 0.000 0.427 124 T N 0.299 114.841 114.554 -0.020 0.000 2.868 124 T HA 0.207 4.558 4.350 0.001 0.000 0.306 124 T C 0.255 174.928 174.700 -0.045 0.000 1.224 124 T CA -0.479 61.606 62.100 -0.025 0.000 1.012 124 T CB 1.951 70.806 68.868 -0.022 0.000 1.221 124 T HN 0.529 nan 8.240 nan 0.000 0.499 125 N N 1.337 120.012 118.700 -0.042 0.000 2.353 125 N HA 0.127 4.868 4.740 0.001 0.000 0.185 125 N C -0.607 174.860 175.510 -0.072 0.000 1.098 125 N CA 0.144 53.157 53.050 -0.062 0.000 0.872 125 N CB 0.375 38.840 38.487 -0.037 0.000 0.970 125 N HN 0.511 nan 8.380 nan 0.000 0.467 126 D N -0.463 119.903 120.400 -0.055 0.000 2.420 126 D HA 0.335 4.975 4.640 0.001 0.000 0.255 126 D C 0.239 176.510 176.300 -0.047 0.000 1.185 126 D CA -0.479 53.491 54.000 -0.051 0.000 0.904 126 D CB 1.096 41.875 40.800 -0.035 0.000 1.102 126 D HN 0.122 nan 8.370 nan 0.000 0.534 127 A N 2.820 125.605 122.820 -0.058 0.000 2.216 127 A HA 0.194 4.514 4.320 0.001 0.000 0.214 127 A C 1.578 179.143 177.584 -0.032 0.000 1.160 127 A CA 1.250 53.260 52.037 -0.044 0.000 0.725 127 A CB 0.012 18.983 19.000 -0.049 0.000 0.784 127 A HN 0.517 nan 8.150 nan 0.000 0.472 128 A N 0.065 122.866 122.820 -0.031 0.000 2.465 128 A HA 0.455 4.776 4.320 0.001 0.000 0.255 128 A C 1.128 178.698 177.584 -0.022 0.000 1.274 128 A CA 0.502 52.524 52.037 -0.025 0.000 0.920 128 A CB -0.513 18.473 19.000 -0.024 0.000 1.033 128 A HN 0.621 nan 8.150 nan 0.000 0.516 129 S N -0.344 115.342 115.700 -0.023 0.000 2.614 129 S HA 0.340 4.810 4.470 0.001 0.000 0.265 129 S C -1.664 172.926 174.600 -0.017 0.000 1.303 129 S CA -0.738 57.450 58.200 -0.019 0.000 1.000 129 S CB 0.606 63.794 63.200 -0.019 0.000 0.935 129 S HN 0.048 nan 8.310 nan 0.000 0.551 130 P HA -0.099 nan 4.420 nan 0.000 0.216 130 P C 1.627 178.919 177.300 -0.013 0.000 1.150 130 P CA 0.500 63.592 63.100 -0.013 0.000 0.843 130 P CB -0.051 31.643 31.700 -0.011 0.000 0.787 131 L N -0.073 121.143 121.223 -0.012 0.000 2.012 131 L HA -0.146 4.194 4.340 0.001 0.000 0.210 131 L C 2.271 179.133 176.870 -0.013 0.000 1.073 131 L CA 2.177 57.011 54.840 -0.010 0.000 0.748 131 L CB -1.589 40.465 42.059 -0.008 0.000 0.891 131 L HN -0.102 nan 8.230 nan 0.000 0.431 132 A N -0.465 122.345 122.820 -0.016 0.000 1.917 132 A HA -0.199 4.122 4.320 0.001 0.000 0.219 132 A C 2.326 179.895 177.584 -0.025 0.000 1.182 132 A CA 1.839 53.865 52.037 -0.019 0.000 0.633 132 A CB -1.700 17.287 19.000 -0.021 0.000 0.819 132 A HN 0.568 nan 8.150 nan 0.000 0.448 133 G N -0.811 107.975 108.800 -0.023 0.000 2.470 133 G HA2 0.006 3.966 3.960 0.001 0.000 0.220 133 G HA3 0.006 3.966 3.960 0.001 0.000 0.220 133 G C 1.219 176.102 174.900 -0.028 0.000 1.121 133 G CA 1.477 46.562 45.100 -0.026 0.000 0.766 133 G HN 1.201 nan 8.290 nan 0.000 0.553 134 V N -2.361 117.538 119.914 -0.024 0.000 3.483 134 V HA 0.464 4.585 4.120 0.001 0.000 0.301 134 V C 0.373 176.450 176.094 -0.029 0.000 1.389 134 V CA -0.372 61.913 62.300 -0.024 0.000 1.101 134 V CB 0.159 31.973 31.823 -0.015 0.000 0.971 134 V HN 0.036 nan 8.190 nan 0.000 0.434 135 S N 0.602 116.281 115.700 -0.035 0.000 2.549 135 S HA 0.807 5.278 4.470 0.001 0.000 0.297 135 S C 1.242 175.793 174.600 -0.083 0.000 1.115 135 S CA 0.108 58.285 58.200 -0.038 0.000 1.059 135 S CB 1.830 65.020 63.200 -0.016 0.000 1.046 135 S HN 0.586 nan 8.310 nan 0.000 0.506 136 A N 1.742 124.492 122.820 -0.116 0.000 1.929 136 A HA 0.044 4.365 4.320 0.001 0.000 0.216 136 A C 0.569 177.839 177.584 -0.523 0.000 1.176 136 A CA 1.081 52.945 52.037 -0.289 0.000 0.628 136 A CB -0.228 18.613 19.000 -0.265 0.000 0.816 136 A HN 0.820 nan 8.150 nan 0.000 0.444 137 H N -1.664 117.382 119.070 -0.041 0.000 2.806 137 H HA 0.461 5.018 4.556 0.001 0.000 0.367 137 H C -1.312 173.996 175.328 -0.032 0.000 1.136 137 H CA -0.361 55.663 56.048 -0.039 0.000 1.178 137 H CB 1.665 31.397 29.762 -0.050 0.000 1.718 137 H HN 0.054 nan 8.280 nan 0.000 0.540 138 T N 3.358 117.968 114.554 0.093 0.000 2.841 138 T HA 0.435 4.786 4.350 0.001 0.000 0.285 138 T C 0.434 175.158 174.700 0.040 0.000 0.991 138 T CA -0.575 61.551 62.100 0.042 0.000 0.966 138 T CB 0.966 69.840 68.868 0.010 0.000 0.962 138 T HN 0.331 nan 8.240 nan 0.000 0.438 139 I N 3.016 123.601 120.570 0.025 0.000 2.359 139 I HA 0.223 4.393 4.170 0.001 0.000 0.284 139 I C 0.031 176.154 176.117 0.009 0.000 1.018 139 I CA -0.788 60.528 61.300 0.026 0.000 1.173 139 I CB 1.082 39.094 38.000 0.020 0.000 1.326 139 I HN 0.515 nan 8.210 nan 0.000 0.462 140 D N 6.932 127.329 120.400 -0.005 0.000 2.401 140 D HA 0.046 4.687 4.640 0.001 0.000 0.254 140 D C 1.150 177.419 176.300 -0.051 0.000 1.192 140 D CA 0.006 53.935 54.000 -0.118 0.000 0.885 140 D CB 1.080 41.714 40.800 -0.276 0.000 1.147 140 D HN 0.587 nan 8.370 nan 0.000 0.478 141 I N 0.922 121.462 120.570 -0.051 0.000 3.251 141 I HA -0.001 4.169 4.170 0.001 0.000 0.277 141 I C 0.041 176.237 176.117 0.131 0.000 1.268 141 I CA 0.061 61.389 61.300 0.047 0.000 1.449 141 I CB -0.492 37.514 38.000 0.009 0.000 1.083 141 I HN 0.388 nan 8.210 nan 0.000 0.464 142 H N 0.487 119.569 119.070 0.020 0.000 2.741 142 H HA -0.181 4.376 4.556 0.001 0.000 0.305 142 H C 1.505 176.850 175.328 0.028 0.000 1.169 142 H CA 0.435 56.501 56.048 0.030 0.000 1.144 142 H CB -1.416 28.378 29.762 0.054 0.000 1.397 142 H HN 0.649 nan 8.280 nan 0.000 0.409 143 A N 0.337 123.198 122.820 0.069 0.000 1.929 143 A HA 0.360 4.681 4.320 0.001 0.000 0.216 143 A C 2.070 179.682 177.584 0.048 0.000 1.176 143 A CA 1.544 53.616 52.037 0.058 0.000 0.628 143 A CB -0.328 18.693 19.000 0.036 0.000 0.816 143 A HN 1.489 nan 8.150 nan 0.000 0.444 144 G N -1.583 107.233 108.800 0.027 0.000 2.782 144 G HA2 -0.059 3.902 3.960 0.001 0.000 0.228 144 G HA3 -0.059 3.902 3.960 0.001 0.000 0.228 144 G C -2.923 171.982 174.900 0.009 0.000 1.372 144 G CA -0.436 44.675 45.100 0.018 0.000 0.862 144 G HN 0.387 nan 8.290 nan 0.000 0.547 145 P HA 0.275 nan 4.420 nan 0.000 0.266 145 P C 0.012 177.314 177.300 0.003 0.000 1.195 145 P CA 0.309 63.409 63.100 0.001 0.000 0.768 145 P CB 0.412 32.112 31.700 0.000 0.000 0.838 146 E N 1.812 122.012 120.200 0.000 0.000 2.316 146 E HA 0.091 4.441 4.350 0.001 0.000 0.275 146 E C 0.709 177.304 176.600 -0.008 0.000 1.029 146 E CA -0.197 56.201 56.400 -0.003 0.000 0.871 146 E CB 0.461 30.159 29.700 -0.002 0.000 1.022 146 E HN 0.428 nan 8.360 nan 0.000 0.418 147 L N 1.524 122.739 121.223 -0.014 0.000 2.463 147 L HA 0.123 4.463 4.340 0.001 0.000 0.219 147 L C 1.040 177.897 176.870 -0.022 0.000 1.088 147 L CA 0.172 55.002 54.840 -0.015 0.000 0.849 147 L CB 0.384 42.434 42.059 -0.014 0.000 1.012 147 L HN 0.325 nan 8.230 nan 0.000 0.468 148 S N -1.128 114.554 115.700 -0.030 0.000 2.595 148 S HA 0.267 4.738 4.470 0.001 0.000 0.281 148 S C 0.792 175.371 174.600 -0.034 0.000 1.117 148 S CA -0.368 57.810 58.200 -0.036 0.000 0.873 148 S CB 1.996 65.165 63.200 -0.051 0.000 1.108 148 S HN -0.002 nan 8.310 nan 0.000 0.477 149 V N 1.628 121.524 119.914 -0.029 0.000 2.720 149 V HA 0.099 4.220 4.120 0.001 0.000 0.256 149 V C 2.233 178.312 176.094 -0.026 0.000 1.082 149 V CA 2.148 64.436 62.300 -0.020 0.000 1.101 149 V CB -1.651 30.163 31.823 -0.015 0.000 0.693 149 V HN 0.941 nan 8.190 nan 0.000 0.479 150 A N 0.711 123.497 122.820 -0.057 0.000 2.015 150 A HA 0.349 4.670 4.320 0.001 0.000 0.219 150 A C 1.978 179.486 177.584 -0.127 0.000 1.163 150 A CA 1.478 53.455 52.037 -0.101 0.000 0.646 150 A CB -1.041 17.848 19.000 -0.185 0.000 0.806 150 A HN 2.119 nan 8.150 nan 0.000 0.448 151 A N -0.879 121.888 122.820 -0.088 0.000 2.511 151 A HA -0.200 4.121 4.320 0.001 0.000 0.297 151 A C 1.524 179.077 177.584 -0.051 0.000 1.476 151 A CA 1.716 53.729 52.037 -0.041 0.000 0.757 151 A CB -2.546 16.463 19.000 0.015 0.000 1.072 151 A HN 1.533 nan 8.150 nan 0.000 0.413 152 T N -2.143 112.299 114.554 -0.187 0.000 2.821 152 T HA -0.117 4.233 4.350 0.001 0.000 0.267 152 T C 1.614 176.352 174.700 0.062 0.000 1.046 152 T CA 1.592 63.522 62.100 -0.283 0.000 1.139 152 T CB -0.214 68.301 68.868 -0.589 0.000 0.871 152 T HN 0.703 nan 8.240 nan 0.000 0.454 153 K N 0.695 121.125 120.400 0.049 0.000 2.097 153 K HA -0.040 4.280 4.320 0.001 0.000 0.205 153 K C 2.646 179.311 176.600 0.108 0.000 1.050 153 K CA 1.660 58.002 56.287 0.093 0.000 0.938 153 K CB -0.525 32.010 32.500 0.059 0.000 0.718 153 K HN 0.360 nan 8.250 nan 0.000 0.442 154 T N 1.367 115.979 114.554 0.097 0.000 2.652 154 T HA -0.188 4.163 4.350 0.001 0.000 0.267 154 T C 1.497 176.274 174.700 0.129 0.000 1.039 154 T CA 1.449 63.605 62.100 0.093 0.000 1.153 154 T CB -0.404 68.515 68.868 0.085 0.000 0.863 154 T HN 0.188 nan 8.240 nan 0.000 0.428 155 F N 1.820 121.829 119.950 0.098 0.000 2.069 155 F HA -0.156 4.372 4.527 0.001 0.000 0.298 155 F C 2.310 178.198 175.800 0.146 0.000 1.113 155 F CA 1.042 59.132 58.000 0.151 0.000 1.214 155 F CB -0.671 38.483 39.000 0.256 0.000 0.978 155 F HN -0.094 nan 8.300 nan 0.000 0.474 156 V N 0.446 120.514 119.914 0.258 0.000 2.255 156 V HA -0.357 3.763 4.120 0.001 0.000 0.247 156 V C 2.646 178.734 176.094 -0.010 0.000 1.051 156 V CA 2.551 64.939 62.300 0.147 0.000 1.018 156 V CB -1.553 30.423 31.823 0.256 0.000 0.641 156 V HN 0.647 nan 8.190 nan 0.000 0.445 157 T N -2.344 112.223 114.554 0.022 0.000 2.788 157 T HA -0.189 4.161 4.350 0.001 0.000 0.268 157 T C 1.971 176.641 174.700 -0.051 0.000 1.044 157 T CA 1.801 63.904 62.100 0.004 0.000 1.139 157 T CB -0.543 68.353 68.868 0.048 0.000 0.867 157 T HN 0.398 nan 8.240 nan 0.000 0.454 158 S N 2.059 117.705 115.700 -0.090 0.000 2.359 158 S HA 0.035 4.506 4.470 0.001 0.000 0.224 158 S C 2.657 177.136 174.600 -0.201 0.000 1.035 158 S CA 1.173 59.297 58.200 -0.126 0.000 1.018 158 S CB -0.961 62.161 63.200 -0.129 0.000 0.876 158 S HN 0.797 nan 8.310 nan 0.000 0.448 159 A N 1.148 123.767 122.820 -0.336 0.000 1.877 159 A HA -0.044 4.277 4.320 0.001 0.000 0.216 159 A C 2.366 179.764 177.584 -0.310 0.000 1.186 159 A CA 1.555 53.332 52.037 -0.433 0.000 0.620 159 A CB -0.997 17.614 19.000 -0.647 0.000 0.822 159 A HN 0.332 nan 8.150 nan 0.000 0.443 160 V N 0.016 119.812 119.914 -0.197 0.000 2.332 160 V HA -0.295 3.825 4.120 0.001 0.000 0.248 160 V C 3.065 179.102 176.094 -0.094 0.000 1.055 160 V CA 2.061 64.289 62.300 -0.120 0.000 1.038 160 V CB -1.323 30.469 31.823 -0.052 0.000 0.651 160 V HN 0.630 nan 8.190 nan 0.000 0.450 161 A N 0.481 123.257 122.820 -0.074 0.000 1.883 161 A HA -0.123 4.198 4.320 0.001 0.000 0.217 161 A C 2.439 179.991 177.584 -0.054 0.000 1.186 161 A CA 2.081 54.093 52.037 -0.041 0.000 0.624 161 A CB -1.290 17.699 19.000 -0.018 0.000 0.822 161 A HN 0.537 nan 8.150 nan 0.000 0.444 162 G N -0.316 108.431 108.800 -0.089 0.000 2.418 162 G HA2 0.022 3.982 3.960 0.001 0.000 0.217 162 G HA3 0.022 3.982 3.960 0.001 0.000 0.217 162 G C 0.938 175.794 174.900 -0.074 0.000 1.158 162 G CA 0.682 45.736 45.100 -0.076 0.000 0.771 162 G HN 0.435 nan 8.290 nan 0.000 0.545 166 L N 0.731 122.027 121.223 0.121 0.000 2.083 166 L HA -0.056 4.284 4.340 0.001 0.000 0.209 166 L C 2.548 179.441 176.870 0.038 0.000 1.083 166 L CA 1.557 56.453 54.840 0.094 0.000 0.752 166 L CB -0.729 41.317 42.059 -0.021 0.000 0.899 166 L HN 0.469 nan 8.230 nan 0.000 0.433 167 A N -0.251 122.570 122.820 0.003 0.000 1.898 167 A HA -0.206 4.114 4.320 0.001 0.000 0.216 167 A C 1.926 179.526 177.584 0.027 0.000 1.181 167 A CA 1.871 53.894 52.037 -0.024 0.000 0.620 167 A CB -0.419 18.545 19.000 -0.060 0.000 0.819 167 A HN 0.315 nan 8.150 nan 0.000 0.442 168 D N -1.537 118.899 120.400 0.058 0.000 2.123 168 D HA -0.135 4.505 4.640 0.001 0.000 0.200 168 D C 1.592 177.983 176.300 0.151 0.000 0.976 168 D CA 0.841 54.883 54.000 0.071 0.000 0.831 168 D CB -0.376 40.448 40.800 0.040 0.000 0.974 168 D HN 0.644 nan 8.370 nan 0.000 0.469 169 W N 2.217 123.491 121.300 -0.043 0.000 2.335 169 W HA -0.111 4.549 4.660 0.001 0.000 0.311 169 W C 2.066 178.569 176.519 -0.027 0.000 1.213 169 W CA 2.031 59.353 57.345 -0.038 0.000 1.274 169 W CB -0.860 28.576 29.460 -0.041 0.000 1.148 169 W HN -0.033 nan 8.180 nan 0.000 0.498 170 A N -0.120 122.766 122.820 0.110 0.000 2.167 170 A HA -0.054 4.267 4.320 0.001 0.000 0.214 170 A C 0.816 178.417 177.584 0.028 0.000 1.151 170 A CA 1.119 53.147 52.037 -0.015 0.000 0.735 170 A CB -0.654 18.282 19.000 -0.107 0.000 0.802 170 A HN 0.436 nan 8.150 nan 0.000 0.467 171 E N 0.227 120.458 120.200 0.052 0.000 2.297 171 E HA -0.179 4.171 4.350 0.001 0.000 0.228 171 E C -0.737 175.873 176.600 0.017 0.000 1.213 171 E CA 0.628 57.049 56.400 0.036 0.000 0.712 171 E CB -1.289 28.436 29.700 0.040 0.000 1.202 171 E HN 0.635 nan 8.360 nan 0.000 0.376 172 D N 0.441 120.842 120.400 0.002 0.000 2.428 172 D HA 0.071 4.712 4.640 0.001 0.000 0.221 172 D C 0.631 176.928 176.300 -0.006 0.000 1.123 172 D CA -0.160 53.837 54.000 -0.005 0.000 0.869 172 D CB 0.997 41.777 40.800 -0.034 0.000 1.032 172 D HN 0.115 nan 8.370 nan 0.000 0.506 173 D N 2.345 122.753 120.400 0.014 0.000 2.117 173 D HA -0.105 4.535 4.640 0.001 0.000 0.197 173 D C 1.993 178.309 176.300 0.027 0.000 0.987 173 D CA 1.556 55.566 54.000 0.017 0.000 0.829 173 D CB 0.119 40.933 40.800 0.023 0.000 0.961 173 D HN 0.574 nan 8.370 nan 0.000 0.460 174 G N 0.142 108.978 108.800 0.060 0.000 2.402 174 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 174 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 174 G C 1.495 176.452 174.900 0.096 0.000 1.162 174 G CA 0.776 45.949 45.100 0.121 0.000 0.777 174 G HN 0.325 nan 8.290 nan 0.000 0.539 175 L N 0.662 121.839 121.223 -0.076 0.000 2.056 175 L HA 0.107 4.447 4.340 0.001 0.000 0.207 175 L C 2.882 179.679 176.870 -0.122 0.000 1.078 175 L CA 1.604 56.249 54.840 -0.326 0.000 0.749 175 L CB -0.635 41.115 42.059 -0.515 0.000 0.901 175 L HN 0.131 nan 8.230 nan 0.000 0.433 176 R N -0.554 119.905 120.500 -0.068 0.000 2.091 176 R HA -0.162 4.179 4.340 0.001 0.000 0.238 176 R C 2.271 178.563 176.300 -0.014 0.000 1.136 176 R CA 1.430 57.509 56.100 -0.035 0.000 0.959 176 R CB -0.729 29.559 30.300 -0.020 0.000 0.856 176 R HN 0.538 nan 8.270 nan 0.000 0.437 177 A N 1.196 124.019 122.820 0.004 0.000 1.865 177 A HA -0.165 4.156 4.320 0.001 0.000 0.217 177 A C 2.393 179.993 177.584 0.026 0.000 1.191 177 A CA 1.843 53.891 52.037 0.019 0.000 0.623 177 A CB -0.855 18.166 19.000 0.035 0.000 0.826 177 A HN 0.418 nan 8.150 nan 0.000 0.444 178 A N -0.408 122.437 122.820 0.041 0.000 1.877 178 A HA -0.051 4.269 4.320 0.001 0.000 0.216 178 A C 2.201 179.805 177.584 0.035 0.000 1.186 178 A CA 1.544 53.616 52.037 0.059 0.000 0.620 178 A CB -0.671 18.395 19.000 0.110 0.000 0.822 178 A HN 0.475 nan 8.150 nan 0.000 0.443 179 L N -0.627 120.599 121.223 0.005 0.000 2.042 179 L HA -0.164 4.176 4.340 0.001 0.000 0.210 179 L C 2.828 179.698 176.870 -0.000 0.000 1.076 179 L CA 1.202 56.039 54.840 -0.005 0.000 0.749 179 L CB -0.809 41.232 42.059 -0.030 0.000 0.893 179 L HN 0.498 nan 8.230 nan 0.000 0.432 180 G N -0.415 108.383 108.800 -0.003 0.000 2.450 180 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 180 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 180 G C 1.280 176.182 174.900 0.003 0.000 1.130 180 G CA 0.656 45.752 45.100 -0.006 0.000 0.760 180 G HN 0.347 nan 8.290 nan 0.000 0.557 181 N N 0.111 118.820 118.700 0.015 0.000 2.336 181 N HA 0.161 4.901 4.740 0.001 0.000 0.189 181 N C 2.001 177.529 175.510 0.030 0.000 1.113 181 N CA -0.111 52.953 53.050 0.022 0.000 0.858 181 N CB 0.337 38.842 38.487 0.030 0.000 0.970 181 N HN 0.269 nan 8.380 nan 0.000 0.471 182 L N 1.220 122.461 121.223 0.031 0.000 2.043 182 L HA -0.146 4.194 4.340 0.001 0.000 0.212 182 L C -0.543 176.353 176.870 0.042 0.000 1.075 182 L CA 1.740 56.605 54.840 0.043 0.000 0.752 182 L CB -1.458 40.626 42.059 0.042 0.000 0.891 182 L HN 0.066 nan 8.230 nan 0.000 0.432 183 P HA -0.234 nan 4.420 nan 0.000 0.216 183 P C 1.366 178.686 177.300 0.033 0.000 1.153 183 P CA 1.488 64.606 63.100 0.031 0.000 0.858 183 P CB 0.053 31.764 31.700 0.018 0.000 0.789 184 E N -0.987 119.230 120.200 0.029 0.000 2.051 184 E HA -0.151 4.199 4.350 0.001 0.000 0.192 184 E C 1.664 178.285 176.600 0.036 0.000 0.991 184 E CA 1.783 58.200 56.400 0.028 0.000 0.799 184 E CB -0.529 29.185 29.700 0.024 0.000 0.748 184 E HN 0.097 nan 8.360 nan 0.000 0.449 185 T N 1.625 116.206 114.554 0.044 0.000 2.684 185 T HA -0.154 4.197 4.350 0.001 0.000 0.267 185 T C 1.878 176.614 174.700 0.061 0.000 1.036 185 T CA 1.397 63.530 62.100 0.056 0.000 1.148 185 T CB -0.193 68.717 68.868 0.069 0.000 0.863 185 T HN 0.172 nan 8.240 nan 0.000 0.436 186 L N 0.534 121.796 121.223 0.064 0.000 2.156 186 L HA 0.045 4.385 4.340 0.001 0.000 0.208 186 L C 3.050 179.953 176.870 0.055 0.000 1.095 186 L CA 0.816 55.699 54.840 0.072 0.000 0.770 186 L CB -0.699 41.412 42.059 0.086 0.000 0.914 186 L HN 0.239 nan 8.230 nan 0.000 0.439 187 A N 0.485 123.331 122.820 0.044 0.000 1.902 187 A HA -0.178 4.143 4.320 0.001 0.000 0.217 187 A C 2.572 180.170 177.584 0.023 0.000 1.181 187 A CA 1.786 53.842 52.037 0.032 0.000 0.623 187 A CB -0.640 18.376 19.000 0.026 0.000 0.818 187 A HN 0.380 nan 8.150 nan 0.000 0.443 188 A N -0.122 122.713 122.820 0.025 0.000 1.877 188 A HA 0.144 4.464 4.320 0.001 0.000 0.216 188 A C 2.514 180.105 177.584 0.011 0.000 1.186 188 A CA 2.179 54.227 52.037 0.019 0.000 0.620 188 A CB -1.079 17.935 19.000 0.025 0.000 0.822 188 A HN 1.123 nan 8.150 nan 0.000 0.443 189 A N 0.277 123.111 122.820 0.024 0.000 1.972 189 A HA -0.085 4.236 4.320 0.001 0.000 0.219 189 A C 2.411 179.972 177.584 -0.039 0.000 1.169 189 A CA 2.224 54.268 52.037 0.011 0.000 0.635 189 A CB -0.893 18.137 19.000 0.051 0.000 0.810 189 A HN 1.061 nan 8.150 nan 0.000 0.446 190 S N -0.776 114.917 115.700 -0.012 0.000 2.515 190 S HA -0.020 4.451 4.470 0.001 0.000 0.231 190 S C 1.610 176.181 174.600 -0.047 0.000 0.987 190 S CA 0.672 58.860 58.200 -0.020 0.000 0.936 190 S CB -0.303 62.907 63.200 0.017 0.000 0.766 190 S HN 0.600 nan 8.310 nan 0.000 0.528 191 R N 0.167 120.640 120.500 -0.045 0.000 2.310 191 R HA 0.401 4.742 4.340 0.001 0.000 0.202 191 R C -0.240 176.015 176.300 -0.075 0.000 0.933 191 R CA 0.111 56.184 56.100 -0.045 0.000 1.054 191 R CB -0.021 30.267 30.300 -0.021 0.000 0.985 191 R HN 0.462 nan 8.270 nan 0.000 0.489 192 I N 1.387 121.873 120.570 -0.140 0.000 2.392 192 I HA 0.074 4.244 4.170 0.001 0.000 0.295 192 I C -0.002 175.896 176.117 -0.365 0.000 0.985 192 I CA -0.313 60.851 61.300 -0.227 0.000 1.221 192 I CB 1.677 39.502 38.000 -0.291 0.000 1.366 192 I HN 0.050 nan 8.210 nan 0.000 0.467 193 D N 4.003 124.230 120.400 -0.289 0.000 2.562 193 D HA 0.000 4.641 4.640 0.001 0.000 0.246 193 D C -0.571 175.685 176.300 -0.074 0.000 1.347 193 D CA -0.370 53.477 54.000 -0.256 0.000 0.800 193 D CB 0.147 40.879 40.800 -0.112 0.000 1.111 193 D HN 0.423 nan 8.370 nan 0.000 0.508 194 W N 1.363 122.640 121.300 -0.037 0.000 6.544 194 W HA -0.148 4.512 4.660 0.001 0.000 0.423 194 W C -1.592 174.871 176.519 -0.093 0.000 1.688 194 W CA -0.037 57.257 57.345 -0.084 0.000 1.082 194 W CB -1.866 27.501 29.460 -0.155 0.000 2.917 194 W HN 0.192 nan 8.180 nan 0.000 1.481 195 P HA -0.201 nan 4.420 nan 0.000 0.216 195 P C 0.964 178.311 177.300 0.077 0.000 1.150 195 P CA 1.595 64.754 63.100 0.098 0.000 0.837 195 P CB 0.440 32.193 31.700 0.088 0.000 0.786 199 V N 2.048 122.042 119.914 0.133 0.000 2.358 199 V HA -0.161 3.959 4.120 0.001 0.000 0.246 199 V C 2.542 178.728 176.094 0.153 0.000 1.047 199 V CA 2.488 64.875 62.300 0.144 0.000 1.035 199 V CB -0.507 31.388 31.823 0.119 0.000 0.658 199 V HN 0.464 nan 8.190 nan 0.000 0.452 200 A N 0.009 122.914 122.820 0.142 0.000 1.902 200 A HA -0.164 4.157 4.320 0.001 0.000 0.217 200 A C 2.159 179.830 177.584 0.145 0.000 1.181 200 A CA 1.931 54.069 52.037 0.168 0.000 0.623 200 A CB -0.515 18.648 19.000 0.272 0.000 0.818 200 A HN 0.522 nan 8.150 nan 0.000 0.443 201 I N -0.474 120.143 120.570 0.078 0.000 2.353 201 I HA -0.131 4.040 4.170 0.001 0.000 0.248 201 I C 2.673 178.944 176.117 0.255 0.000 1.119 201 I CA 0.916 62.241 61.300 0.042 0.000 1.417 201 I CB -0.678 37.128 38.000 -0.325 0.000 1.078 201 I HN 0.385 nan 8.210 nan 0.000 0.421 202 G N 0.834 109.875 108.800 0.402 0.000 2.442 202 G HA2 -0.245 3.716 3.960 0.001 0.000 0.219 202 G HA3 -0.245 3.716 3.960 0.001 0.000 0.219 202 G C 1.862 176.910 174.900 0.247 0.000 1.141 202 G CA 0.888 46.233 45.100 0.408 0.000 0.763 202 G HN 0.485 nan 8.290 nan 0.000 0.554 203 A N -0.314 122.626 122.820 0.199 0.000 1.898 203 A HA 0.161 4.481 4.320 0.001 0.000 0.216 203 A C 1.566 179.253 177.584 0.172 0.000 1.181 203 A CA 0.808 52.937 52.037 0.153 0.000 0.620 203 A CB 0.103 19.177 19.000 0.124 0.000 0.819 203 A HN 0.185 nan 8.150 nan 0.000 0.442 204 R N -0.363 120.272 120.500 0.225 0.000 2.629 204 R HA 0.239 4.580 4.340 0.001 0.000 0.275 204 R C -3.082 173.478 176.300 0.434 0.000 1.719 204 R CA -1.687 54.609 56.100 0.326 0.000 1.472 204 R CB 0.880 31.324 30.300 0.240 0.000 1.237 204 R HN 0.223 nan 8.270 nan 0.000 0.589 205 P HA 0.126 nan 4.420 nan 0.000 0.226 205 P C -0.725 176.610 177.300 0.058 0.000 1.783 205 P CA 0.179 63.429 63.100 0.249 0.000 0.980 205 P CB 0.284 32.150 31.700 0.276 0.000 1.967 206 S N 0.781 116.361 115.700 -0.200 0.000 2.618 206 S HA 0.702 5.172 4.470 0.001 0.000 0.277 206 S C -1.235 173.046 174.600 -0.531 0.000 1.138 206 S CA -0.605 57.252 58.200 -0.571 0.000 0.844 206 S CB 1.646 63.960 63.200 -1.477 0.000 1.127 206 S HN 0.202 nan 8.310 nan 0.000 0.474 207 L N 1.452 122.261 121.223 -0.689 0.000 2.455 207 L HA 0.740 5.080 4.340 0.001 0.000 0.264 207 L C -2.209 174.280 176.870 -0.635 0.000 0.968 207 L CA -0.309 54.142 54.840 -0.648 0.000 0.827 207 L CB 1.212 42.676 42.059 -0.992 0.000 1.317 207 L HN 0.602 nan 8.230 nan 0.000 0.407 208 F N 2.094 121.995 119.950 -0.082 0.000 2.444 208 F HA 0.703 5.230 4.527 0.001 0.000 0.342 208 F C 0.466 176.260 175.800 -0.009 0.000 1.121 208 F CA -0.441 57.564 58.000 0.009 0.000 0.997 208 F CB 2.158 41.208 39.000 0.084 0.000 1.130 208 F HN 0.534 nan 8.300 nan 0.000 0.454 209 T N 2.225 116.897 114.554 0.198 0.000 2.888 209 T HA 0.881 5.232 4.350 0.001 0.000 0.284 209 T C -0.745 174.061 174.700 0.175 0.000 1.017 209 T CA -0.825 61.358 62.100 0.139 0.000 1.022 209 T CB 1.490 70.411 68.868 0.089 0.000 1.013 209 T HN 0.458 nan 8.240 nan 0.000 0.465 210 L N 1.141 122.455 121.223 0.152 0.000 2.370 210 L HA 0.894 5.234 4.340 0.001 0.000 0.266 210 L C 0.407 177.343 176.870 0.110 0.000 1.002 210 L CA -1.059 53.848 54.840 0.112 0.000 0.818 210 L CB 2.361 44.446 42.059 0.044 0.000 1.325 210 L HN 1.042 nan 8.230 nan 0.000 0.418 211 G N 0.702 109.525 108.800 0.039 0.000 2.695 211 G HA2 0.758 4.718 3.960 0.001 0.000 0.290 211 G HA3 0.758 4.718 3.960 0.001 0.000 0.290 211 G C -2.072 172.801 174.900 -0.046 0.000 1.410 211 G CA -0.543 44.548 45.100 -0.015 0.000 0.844 211 G HN 0.408 nan 8.290 nan 0.000 0.478 212 R N -0.450 119.993 120.500 -0.095 0.000 2.512 212 R HA 0.613 4.954 4.340 0.001 0.000 0.291 212 R C 0.579 176.764 176.300 -0.191 0.000 1.097 212 R CA 0.851 56.892 56.100 -0.098 0.000 0.940 212 R CB 0.852 31.114 30.300 -0.063 0.000 1.198 212 R HN 2.211 nan 8.270 nan 0.000 0.429 213 G N 1.690 110.335 108.800 -0.260 0.000 2.527 213 G HA2 -0.394 3.567 3.960 0.001 0.000 0.268 213 G HA3 -0.394 3.567 3.960 0.001 0.000 0.268 213 G C 0.775 175.048 174.900 -1.046 0.000 1.175 213 G CA 0.325 45.098 45.100 -0.545 0.000 0.962 213 G HN 0.574 nan 8.290 nan 0.000 0.560 214 T N 0.909 114.942 114.554 -0.868 0.000 2.699 214 T HA -0.117 4.233 4.350 0.001 0.000 0.268 214 T C 2.622 177.003 174.700 -0.531 0.000 1.036 214 T CA 2.483 64.169 62.100 -0.690 0.000 1.147 214 T CB -0.487 68.223 68.868 -0.263 0.000 0.862 214 T HN 0.673 nan 8.240 nan 0.000 0.446 215 S N 1.151 116.615 115.700 -0.393 0.000 2.507 215 S HA 0.039 4.510 4.470 0.001 0.000 0.235 215 S C 1.785 176.204 174.600 -0.303 0.000 0.988 215 S CA 0.150 58.159 58.200 -0.317 0.000 0.944 215 S CB -0.405 62.697 63.200 -0.164 0.000 0.762 215 S HN 0.234 nan 8.310 nan 0.000 0.526 216 L N 2.084 123.135 121.223 -0.286 0.000 2.187 216 L HA -0.066 4.275 4.340 0.001 0.000 0.213 216 L C 2.285 179.036 176.870 -0.198 0.000 1.100 216 L CA 1.489 56.212 54.840 -0.196 0.000 0.765 216 L CB -0.998 40.991 42.059 -0.117 0.000 0.904 216 L HN 0.271 nan 8.230 nan 0.000 0.437 217 A N -0.808 121.904 122.820 -0.181 0.000 1.877 217 A HA -0.186 4.134 4.320 0.001 0.000 0.216 217 A C 2.279 179.742 177.584 -0.201 0.000 1.186 217 A CA 2.537 54.533 52.037 -0.068 0.000 0.620 217 A CB -1.262 17.778 19.000 0.067 0.000 0.822 217 A HN 0.456 nan 8.150 nan 0.000 0.443 218 V N -2.802 116.889 119.914 -0.371 0.000 2.548 218 V HA -0.108 4.012 4.120 0.001 0.000 0.249 218 V C 2.313 177.826 176.094 -0.968 0.000 1.055 218 V CA 2.341 64.283 62.300 -0.597 0.000 1.065 218 V CB -1.104 30.351 31.823 -0.614 0.000 0.681 218 V HN 0.455 nan 8.190 nan 0.000 0.462 219 S N 1.471 116.667 115.700 -0.841 0.000 2.370 219 S HA -0.254 4.217 4.470 0.001 0.000 0.226 219 S C 1.958 176.250 174.600 -0.513 0.000 1.033 219 S CA 2.291 60.099 58.200 -0.653 0.000 1.011 219 S CB -0.693 62.372 63.200 -0.224 0.000 0.852 219 S HN 0.749 nan 8.310 nan 0.000 0.457 220 N N 1.251 119.662 118.700 -0.483 0.000 2.084 220 N HA -0.103 4.637 4.740 0.001 0.000 0.190 220 N C 1.756 176.802 175.510 -0.773 0.000 1.030 220 N CA 1.538 54.237 53.050 -0.585 0.000 0.849 220 N CB -0.829 37.267 38.487 -0.652 0.000 1.012 220 N HN 0.557 nan 8.380 nan 0.000 0.423 221 E N 1.134 120.870 120.200 -0.774 0.000 2.085 221 E HA -0.077 4.274 4.350 0.001 0.000 0.194 221 E C 1.743 178.078 176.600 -0.442 0.000 0.994 221 E CA 1.490 57.553 56.400 -0.563 0.000 0.801 221 E CB -0.433 28.795 29.700 -0.787 0.000 0.743 221 E HN 0.308 nan 8.360 nan 0.000 0.453 222 A N 0.892 123.312 122.820 -0.666 0.000 1.877 222 A HA -0.069 4.252 4.320 0.001 0.000 0.216 222 A C 2.504 179.937 177.584 -0.252 0.000 1.186 222 A CA 2.409 53.965 52.037 -0.803 0.000 0.620 222 A CB -1.221 16.883 19.000 -1.494 0.000 0.822 222 A HN 0.428 nan 8.150 nan 0.000 0.443 223 A N -0.530 122.144 122.820 -0.243 0.000 1.902 223 A HA -0.034 4.287 4.320 0.001 0.000 0.217 223 A C 2.148 179.754 177.584 0.035 0.000 1.181 223 A CA 1.796 53.786 52.037 -0.079 0.000 0.623 223 A CB -0.689 18.220 19.000 -0.152 0.000 0.818 223 A HN 0.771 nan 8.150 nan 0.000 0.443 224 L N -0.225 120.990 121.223 -0.014 0.000 1.989 224 L HA -0.174 4.166 4.340 0.001 0.000 0.211 224 L C 2.053 179.003 176.870 0.132 0.000 1.071 224 L CA 2.348 57.234 54.840 0.078 0.000 0.749 224 L CB -0.512 41.629 42.059 0.136 0.000 0.890 224 L HN 0.183 nan 8.230 nan 0.000 0.431 225 K N -0.936 119.567 120.400 0.172 0.000 2.211 225 K HA -0.140 4.180 4.320 0.001 0.000 0.203 225 K C 2.133 178.900 176.600 0.279 0.000 1.050 225 K CA 1.326 57.749 56.287 0.227 0.000 0.945 225 K CB -0.809 31.874 32.500 0.304 0.000 0.732 225 K HN 0.367 nan 8.250 nan 0.000 0.451 226 F N 2.704 122.788 119.950 0.223 0.000 2.102 226 F HA -0.204 4.324 4.527 0.001 0.000 0.298 226 F C 2.020 177.864 175.800 0.072 0.000 1.105 226 F CA 1.655 59.750 58.000 0.158 0.000 1.239 226 F CB 0.022 39.128 39.000 0.177 0.000 0.991 226 F HN -0.091 nan 8.300 nan 0.000 0.474 227 K N -0.224 120.266 120.400 0.149 0.000 2.032 227 K HA -0.253 4.068 4.320 0.001 0.000 0.209 227 K C 2.052 178.641 176.600 -0.019 0.000 1.048 227 K CA 1.847 58.152 56.287 0.031 0.000 0.927 227 K CB -0.384 32.165 32.500 0.081 0.000 0.712 227 K HN 0.209 nan 8.250 nan 0.000 0.441 228 E N 0.421 120.634 120.200 0.023 0.000 2.051 228 E HA -0.165 4.185 4.350 0.001 0.000 0.192 228 E C 1.916 178.502 176.600 -0.024 0.000 0.991 228 E CA 2.255 58.662 56.400 0.011 0.000 0.799 228 E CB -0.118 29.603 29.700 0.036 0.000 0.748 228 E HN 0.424 nan 8.360 nan 0.000 0.449 229 T N -2.786 111.746 114.554 -0.037 0.000 2.937 229 T HA -0.042 4.309 4.350 0.001 0.000 0.260 229 T C 2.137 176.774 174.700 -0.104 0.000 1.051 229 T CA 1.030 63.097 62.100 -0.055 0.000 1.141 229 T CB -0.534 68.318 68.868 -0.028 0.000 0.879 229 T HN 0.224 nan 8.240 nan 0.000 0.459 230 C N 0.794 119.967 119.300 -0.211 0.000 2.912 230 C HA 0.355 4.815 4.460 0.001 0.000 0.274 230 C C 0.773 175.649 174.990 -0.190 0.000 1.248 230 C CA -0.540 58.331 59.018 -0.244 0.000 1.694 230 C CB -0.546 26.893 27.740 -0.502 0.000 2.024 230 C HN 0.542 nan 8.230 nan 0.000 0.605 231 Q N -0.124 119.582 119.800 -0.157 0.000 2.475 231 Q HA -0.165 4.176 4.340 0.001 0.000 0.280 231 Q C -0.658 175.301 176.000 -0.069 0.000 1.234 231 Q CA 0.927 56.681 55.803 -0.081 0.000 0.873 231 Q CB -1.817 26.892 28.738 -0.048 0.000 1.256 231 Q HN 0.662 nan 8.270 nan 0.000 0.475 232 L N -0.354 120.793 121.223 -0.127 0.000 2.354 232 L HA 0.496 4.836 4.340 0.001 0.000 0.264 232 L C 0.404 177.339 176.870 0.109 0.000 1.008 232 L CA -1.269 53.557 54.840 -0.024 0.000 0.819 232 L CB 1.548 43.572 42.059 -0.057 0.000 1.339 232 L HN 0.098 nan 8.230 nan 0.000 0.420 233 H N 1.359 120.437 119.070 0.013 0.000 2.732 233 H HA 0.627 5.184 4.556 0.001 0.000 0.351 233 H C -0.670 174.653 175.328 -0.007 0.000 1.090 233 H CA 0.188 56.221 56.048 -0.024 0.000 1.431 233 H CB 1.118 30.794 29.762 -0.142 0.000 1.447 233 H HN 0.686 nan 8.280 nan 0.000 0.582 234 A N 4.067 126.523 122.820 -0.607 0.000 2.572 234 A HA 0.594 4.915 4.320 0.001 0.000 0.295 234 A C -1.278 175.918 177.584 -0.647 0.000 1.072 234 A CA -0.815 50.889 52.037 -0.555 0.000 0.691 234 A CB 1.571 20.486 19.000 -0.142 0.000 1.291 234 A HN 0.791 nan 8.150 nan 0.000 0.404 235 E N 0.232 120.207 120.200 -0.375 0.000 2.321 235 E HA 0.502 4.853 4.350 0.001 0.000 0.278 235 E C -1.294 175.295 176.600 -0.019 0.000 0.902 235 E CA -0.571 55.738 56.400 -0.152 0.000 0.758 235 E CB 2.260 32.029 29.700 0.114 0.000 1.213 235 E HN 0.518 nan 8.360 nan 0.000 0.426 236 S N 2.383 117.977 115.700 -0.177 0.000 2.451 236 S HA 0.607 5.078 4.470 0.001 0.000 0.301 236 S C -1.528 172.923 174.600 -0.249 0.000 1.116 236 S CA -0.322 57.809 58.200 -0.116 0.000 1.093 236 S CB 0.358 63.453 63.200 -0.176 0.000 1.017 236 S HN 0.411 nan 8.310 nan 0.000 0.482 237 Y N 1.306 121.613 120.300 0.013 0.000 2.545 237 Y HA 0.467 5.018 4.550 0.001 0.000 0.348 237 Y C 0.445 176.339 175.900 -0.010 0.000 1.002 237 Y CA -0.807 57.296 58.100 0.005 0.000 1.039 237 Y CB 1.860 40.314 38.460 -0.010 0.000 1.271 237 Y HN 0.620 nan 8.280 nan 0.000 0.467 238 S N 0.588 116.392 115.700 0.172 0.000 2.549 238 S HA 0.047 4.517 4.470 0.001 0.000 0.283 238 S C 1.205 175.858 174.600 0.089 0.000 1.320 238 S CA 0.112 58.370 58.200 0.098 0.000 1.058 238 S CB 0.423 63.677 63.200 0.090 0.000 0.882 238 S HN 0.834 nan 8.310 nan 0.000 0.498 239 S N 4.541 120.261 115.700 0.034 0.000 2.419 239 S HA -0.126 4.344 4.470 0.001 0.000 0.235 239 S C 1.846 176.442 174.600 -0.006 0.000 1.019 239 S CA 0.937 59.133 58.200 -0.007 0.000 0.982 239 S CB -0.757 62.426 63.200 -0.027 0.000 0.789 239 S HN 0.992 nan 8.310 nan 0.000 0.490 240 A N 0.851 123.690 122.820 0.032 0.000 2.209 240 A HA 0.104 4.425 4.320 0.001 0.000 0.212 240 A C 1.945 179.612 177.584 0.139 0.000 1.158 240 A CA 0.793 52.870 52.037 0.067 0.000 0.742 240 A CB -0.119 18.920 19.000 0.065 0.000 0.790 240 A HN 0.473 nan 8.150 nan 0.000 0.472 241 E N -1.489 118.782 120.200 0.118 0.000 2.541 241 E HA 0.059 4.409 4.350 0.001 0.000 0.219 241 E C 1.665 178.290 176.600 0.041 0.000 0.922 241 E CA 0.432 56.941 56.400 0.182 0.000 1.095 241 E CB -0.199 29.612 29.700 0.185 0.000 1.112 241 E HN 0.276 nan 8.360 nan 0.000 0.516 242 V N 1.281 121.132 119.914 -0.106 0.000 2.407 242 V HA -0.153 3.967 4.120 0.001 0.000 0.248 242 V C 1.830 177.670 176.094 -0.422 0.000 1.055 242 V CA 1.370 63.439 62.300 -0.385 0.000 1.049 242 V CB -0.236 31.334 31.823 -0.422 0.000 0.662 242 V HN 0.210 nan 8.190 nan 0.000 0.455 243 L N -0.482 120.477 121.223 -0.439 0.000 2.610 243 L HA 0.054 4.395 4.340 0.001 0.000 0.232 243 L C 1.376 177.910 176.870 -0.560 0.000 1.149 243 L CA 0.741 55.268 54.840 -0.521 0.000 0.872 243 L CB -0.479 41.249 42.059 -0.551 0.000 0.992 243 L HN 0.519 nan 8.230 nan 0.000 0.447 244 H N -1.686 117.332 119.070 -0.087 0.000 2.923 244 H HA 0.257 4.813 4.556 0.001 0.000 0.268 244 H C 1.156 176.471 175.328 -0.022 0.000 1.148 244 H CA -0.180 55.842 56.048 -0.044 0.000 1.146 244 H CB 0.577 30.327 29.762 -0.020 0.000 1.607 244 H HN 0.190 nan 8.280 nan 0.000 0.566 245 G N 1.304 110.121 108.800 0.028 0.000 2.588 245 G HA2 0.122 4.083 3.960 0.001 0.000 0.281 245 G HA3 0.122 4.083 3.960 0.001 0.000 0.281 245 G C -0.891 174.042 174.900 0.054 0.000 1.236 245 G CA -1.057 44.087 45.100 0.075 0.000 0.969 245 G HN 0.068 nan 8.290 nan 0.000 0.504 246 P HA 0.107 nan 4.420 nan 0.000 0.226 246 P C 0.404 177.737 177.300 0.056 0.000 1.153 246 P CA 1.106 64.248 63.100 0.070 0.000 0.777 246 P CB -0.151 31.602 31.700 0.088 0.000 0.794 247 V N -0.699 119.247 119.914 0.053 0.000 2.588 247 V HA 0.480 4.600 4.120 0.001 0.000 0.304 247 V C 0.132 176.197 176.094 -0.048 0.000 1.042 247 V CA -1.170 61.154 62.300 0.040 0.000 0.877 247 V CB 2.038 33.931 31.823 0.117 0.000 0.996 247 V HN -0.084 nan 8.190 nan 0.000 0.425 248 S N 3.937 119.607 115.700 -0.051 0.000 2.466 248 S HA 0.227 4.697 4.470 0.001 0.000 0.286 248 S C 1.177 175.682 174.600 -0.159 0.000 1.221 248 S CA 0.356 58.489 58.200 -0.112 0.000 1.091 248 S CB 0.041 63.198 63.200 -0.071 0.000 0.956 248 S HN 0.796 nan 8.310 nan 0.000 0.501 249 I N 5.778 126.154 120.570 -0.323 0.000 2.226 249 I HA -0.127 4.043 4.170 0.001 0.000 0.245 249 I C 1.721 177.697 176.117 -0.234 0.000 1.100 249 I CA 1.238 62.237 61.300 -0.501 0.000 1.374 249 I CB -0.001 37.539 38.000 -0.765 0.000 1.057 249 I HN 0.608 nan 8.210 nan 0.000 0.413 250 V N 1.356 121.161 119.914 -0.181 0.000 2.343 250 V HA -0.260 3.861 4.120 0.001 0.000 0.247 250 V C 2.950 178.999 176.094 -0.074 0.000 1.051 250 V CA 2.365 64.598 62.300 -0.111 0.000 1.036 250 V CB -1.357 30.399 31.823 -0.111 0.000 0.654 250 V HN 0.649 nan 8.190 nan 0.000 0.451 251 E N -0.311 119.849 120.200 -0.066 0.000 2.268 251 E HA -0.241 4.110 4.350 0.001 0.000 0.195 251 E C 1.971 178.553 176.600 -0.031 0.000 0.995 251 E CA 1.172 57.546 56.400 -0.044 0.000 0.836 251 E CB -0.404 29.277 29.700 -0.030 0.000 0.763 251 E HN 0.699 nan 8.360 nan 0.000 0.491 252 E N -0.894 119.321 120.200 0.025 0.000 2.150 252 E HA 0.012 4.363 4.350 0.001 0.000 0.193 252 E C 1.633 178.055 176.600 -0.296 0.000 0.985 252 E CA 0.874 57.323 56.400 0.082 0.000 0.814 252 E CB -0.061 29.956 29.700 0.529 0.000 0.752 252 E HN 0.726 nan 8.360 nan 0.000 0.466 253 G N 1.164 109.856 108.800 -0.179 0.000 2.160 253 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 253 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 253 G C -0.149 174.547 174.900 -0.340 0.000 1.022 253 G CA 0.275 45.210 45.100 -0.275 0.000 0.741 253 G HN 0.092 nan 8.290 nan 0.000 0.508 254 F N 0.562 120.633 119.950 0.202 0.000 2.470 254 F HA 0.624 5.152 4.527 0.001 0.000 0.329 254 F C -1.529 174.373 175.800 0.170 0.000 1.072 254 F CA -2.789 55.299 58.000 0.147 0.000 0.989 254 F CB 1.388 40.413 39.000 0.040 0.000 1.193 254 F HN -0.149 nan 8.300 nan 0.000 0.481 255 P HA 0.181 nan 4.420 nan 0.000 0.269 255 P C -0.980 176.459 177.300 0.231 0.000 1.215 255 P CA -0.087 63.153 63.100 0.233 0.000 0.780 255 P CB 0.863 32.675 31.700 0.185 0.000 0.898 256 V N 3.494 123.531 119.914 0.204 0.000 2.540 256 V HA 0.376 4.497 4.120 0.001 0.000 0.302 256 V C 0.062 176.206 176.094 0.083 0.000 1.035 256 V CA -0.641 61.753 62.300 0.156 0.000 0.873 256 V CB 1.775 33.647 31.823 0.080 0.000 0.992 256 V HN 0.428 nan 8.190 nan 0.000 0.428 257 L N 4.167 125.385 121.223 -0.008 0.000 2.318 257 L HA 0.770 5.110 4.340 0.001 0.000 0.277 257 L C 0.530 177.243 176.870 -0.262 0.000 1.008 257 L CA -0.300 54.427 54.840 -0.188 0.000 0.846 257 L CB 1.063 42.951 42.059 -0.285 0.000 1.220 257 L HN 0.813 nan 8.230 nan 0.000 0.423 258 G N 3.900 112.536 108.800 -0.273 0.000 2.338 258 G HA2 0.350 4.310 3.960 0.001 0.000 0.295 258 G HA3 0.350 4.310 3.960 0.001 0.000 0.295 258 G C -0.888 173.808 174.900 -0.341 0.000 1.132 258 G CA -0.312 44.658 45.100 -0.216 0.000 0.922 258 G HN 0.457 nan 8.290 nan 0.000 0.427 259 F N 2.145 122.007 119.950 -0.147 0.000 2.413 259 F HA 0.498 5.026 4.527 0.001 0.000 0.359 259 F C 0.764 176.470 175.800 -0.157 0.000 1.122 259 F CA -0.204 57.702 58.000 -0.157 0.000 1.160 259 F CB 1.718 40.612 39.000 -0.176 0.000 1.146 259 F HN 0.547 nan 8.300 nan 0.000 0.514 260 A N 3.147 125.937 122.820 -0.051 0.000 2.319 260 A HA 0.844 5.165 4.320 0.001 0.000 0.310 260 A C -0.451 177.081 177.584 -0.085 0.000 1.152 260 A CA -0.561 51.426 52.037 -0.083 0.000 0.783 260 A CB 0.604 19.528 19.000 -0.126 0.000 1.184 260 A HN 0.810 nan 8.150 nan 0.000 0.474 261 A N 1.376 124.163 122.820 -0.056 0.000 2.257 261 A HA 0.659 4.979 4.320 0.001 0.000 0.289 261 A C 0.930 178.498 177.584 -0.027 0.000 1.095 261 A CA -0.021 51.998 52.037 -0.029 0.000 0.836 261 A CB 0.312 19.294 19.000 -0.030 0.000 1.111 261 A HN 1.736 nan 8.150 nan 0.000 0.497 262 G N 0.793 109.594 108.800 0.001 0.000 3.316 262 G HA2 0.420 4.380 3.960 0.001 0.000 0.255 262 G HA3 0.420 4.380 3.960 0.001 0.000 0.255 262 G C -0.321 174.565 174.900 -0.024 0.000 0.880 262 G CA 0.314 45.414 45.100 0.000 0.000 1.956 262 G HN 0.864 nan 8.290 nan 0.000 0.634 263 D N -1.096 119.285 120.400 -0.031 0.000 2.758 263 D HA 0.507 5.148 4.640 0.001 0.000 0.279 263 D C 1.339 177.620 176.300 -0.033 0.000 1.111 263 D CA -0.192 53.786 54.000 -0.037 0.000 1.109 263 D CB 0.778 41.558 40.800 -0.034 0.000 1.428 263 D HN -0.049 nan 8.370 nan 0.000 0.586 264 A N -0.600 122.203 122.820 -0.028 0.000 2.121 264 A HA 0.230 4.550 4.320 0.001 0.000 0.218 264 A C 1.885 179.453 177.584 -0.026 0.000 1.154 264 A CA 1.808 53.831 52.037 -0.022 0.000 0.679 264 A CB -1.069 17.923 19.000 -0.012 0.000 0.795 264 A HN 0.659 nan 8.150 nan 0.000 0.458 265 A N -0.643 122.154 122.820 -0.038 0.000 2.208 265 A HA 0.100 4.421 4.320 0.001 0.000 0.209 265 A C 1.742 179.297 177.584 -0.048 0.000 1.161 265 A CA 1.003 53.012 52.037 -0.047 0.000 0.782 265 A CB -0.318 18.639 19.000 -0.072 0.000 0.816 265 A HN 0.655 nan 8.150 nan 0.000 0.477 266 E N 0.471 120.645 120.200 -0.045 0.000 2.051 266 E HA -0.164 4.186 4.350 0.001 0.000 0.192 266 E C 2.113 178.687 176.600 -0.043 0.000 0.991 266 E CA 1.187 57.559 56.400 -0.047 0.000 0.799 266 E CB -0.212 29.465 29.700 -0.038 0.000 0.748 266 E HN 0.550 nan 8.360 nan 0.000 0.449 267 A N 1.504 124.304 122.820 -0.034 0.000 1.858 267 A HA -0.088 4.232 4.320 0.001 0.000 0.216 267 A C -0.202 177.361 177.584 -0.034 0.000 1.190 267 A CA 1.530 53.548 52.037 -0.031 0.000 0.617 267 A CB -1.612 17.374 19.000 -0.023 0.000 0.827 267 A HN 0.367 nan 8.150 nan 0.000 0.443 268 P HA -0.140 nan 4.420 nan 0.000 0.218 268 P C 1.717 178.993 177.300 -0.039 0.000 1.149 268 P CA 0.746 63.828 63.100 -0.030 0.000 0.817 268 P CB -0.178 31.509 31.700 -0.022 0.000 0.785 269 L N 0.189 121.384 121.223 -0.046 0.000 2.027 269 L HA -0.073 4.268 4.340 0.001 0.000 0.206 269 L C 2.262 179.092 176.870 -0.066 0.000 1.074 269 L CA 2.323 57.130 54.840 -0.056 0.000 0.745 269 L CB -1.637 40.386 42.059 -0.061 0.000 0.898 269 L HN -0.066 nan 8.230 nan 0.000 0.433 270 A N 0.018 122.800 122.820 -0.064 0.000 1.902 270 A HA -0.209 4.112 4.320 0.001 0.000 0.217 270 A C 2.360 179.905 177.584 -0.065 0.000 1.181 270 A CA 2.241 54.238 52.037 -0.068 0.000 0.623 270 A CB -0.994 17.971 19.000 -0.057 0.000 0.818 270 A HN 0.586 nan 8.150 nan 0.000 0.443 271 E N 0.051 120.218 120.200 -0.055 0.000 2.051 271 E HA -0.164 4.186 4.350 0.001 0.000 0.192 271 E C 1.820 178.382 176.600 -0.063 0.000 0.991 271 E CA 1.599 57.967 56.400 -0.053 0.000 0.799 271 E CB -0.676 29.000 29.700 -0.041 0.000 0.748 271 E HN 0.492 nan 8.360 nan 0.000 0.449 272 I N 0.978 121.508 120.570 -0.066 0.000 2.315 272 I HA -0.108 4.062 4.170 0.001 0.000 0.248 272 I C 2.961 179.021 176.117 -0.096 0.000 1.117 272 I CA 1.325 62.576 61.300 -0.082 0.000 1.404 272 I CB -1.353 36.599 38.000 -0.079 0.000 1.071 272 I HN 0.405 nan 8.210 nan 0.000 0.419 273 A N 0.676 123.440 122.820 -0.093 0.000 1.883 273 A HA -0.239 4.082 4.320 0.001 0.000 0.217 273 A C 2.020 179.538 177.584 -0.110 0.000 1.186 273 A CA 2.120 54.094 52.037 -0.105 0.000 0.624 273 A CB -0.629 18.306 19.000 -0.108 0.000 0.822 273 A HN 0.352 nan 8.150 nan 0.000 0.444 274 D N -0.683 119.659 120.400 -0.097 0.000 2.144 274 D HA -0.117 4.524 4.640 0.001 0.000 0.200 274 D C 2.224 178.470 176.300 -0.091 0.000 0.978 274 D CA 1.272 55.216 54.000 -0.093 0.000 0.833 274 D CB -0.390 40.363 40.800 -0.077 0.000 0.961 274 D HN 0.624 nan 8.370 nan 0.000 0.470 275 Q N 0.061 119.808 119.800 -0.089 0.000 2.050 275 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 275 Q C 2.449 178.388 176.000 -0.103 0.000 0.980 275 Q CA 0.857 56.607 55.803 -0.090 0.000 0.840 275 Q CB -0.014 28.670 28.738 -0.090 0.000 0.898 275 Q HN 0.351 nan 8.270 nan 0.000 0.424 276 I N 0.415 120.915 120.570 -0.117 0.000 2.226 276 I HA -0.268 3.902 4.170 0.001 0.000 0.245 276 I C 2.425 178.473 176.117 -0.116 0.000 1.100 276 I CA 0.936 62.160 61.300 -0.127 0.000 1.374 276 I CB -0.421 37.495 38.000 -0.141 0.000 1.057 276 I HN 0.163 nan 8.210 nan 0.000 0.413 277 A N 0.826 123.575 122.820 -0.118 0.000 1.902 277 A HA -0.155 4.166 4.320 0.001 0.000 0.217 277 A C 2.527 180.048 177.584 -0.104 0.000 1.181 277 A CA 1.772 53.734 52.037 -0.124 0.000 0.623 277 A CB -0.836 18.078 19.000 -0.144 0.000 0.818 277 A HN 0.431 nan 8.150 nan 0.000 0.443 278 A N -0.276 122.488 122.820 -0.093 0.000 2.076 278 A HA -0.140 4.181 4.320 0.001 0.000 0.220 278 A C 1.908 179.447 177.584 -0.074 0.000 1.160 278 A CA 1.686 53.676 52.037 -0.078 0.000 0.653 278 A CB -0.381 18.577 19.000 -0.070 0.000 0.801 278 A HN 0.563 nan 8.150 nan 0.000 0.455 279 K N -1.510 118.841 120.400 -0.081 0.000 2.444 279 K HA 0.253 4.574 4.320 0.001 0.000 0.193 279 K C 1.054 177.610 176.600 -0.074 0.000 1.024 279 K CA 0.456 56.697 56.287 -0.077 0.000 1.077 279 K CB 0.040 32.488 32.500 -0.086 0.000 0.833 279 K HN 0.615 nan 8.250 nan 0.000 0.517 280 G N 0.746 109.500 108.800 -0.077 0.000 2.195 280 G HA2 -0.257 3.704 3.960 0.001 0.000 0.224 280 G HA3 -0.257 3.704 3.960 0.001 0.000 0.224 280 G C 0.244 175.100 174.900 -0.074 0.000 0.990 280 G CA -0.122 44.934 45.100 -0.072 0.000 0.639 280 G HN 0.437 nan 8.290 nan 0.000 0.514 281 A N 0.326 123.098 122.820 -0.080 0.000 2.386 281 A HA 0.647 4.967 4.320 0.001 0.000 0.248 281 A C 0.704 178.234 177.584 -0.090 0.000 1.082 281 A CA 1.096 53.092 52.037 -0.068 0.000 0.789 281 A CB 0.314 19.274 19.000 -0.066 0.000 1.025 281 A HN 0.778 nan 8.150 nan 0.000 0.490 282 T N 1.949 116.465 114.554 -0.064 0.000 2.723 282 T HA 0.475 4.825 4.350 0.001 0.000 0.297 282 T C -0.300 174.313 174.700 -0.144 0.000 0.925 282 T CA -0.071 61.955 62.100 -0.123 0.000 1.030 282 T CB -0.019 68.844 68.868 -0.007 0.000 0.905 282 T HN 0.436 nan 8.240 nan 0.000 0.502 283 V N 4.479 124.189 119.914 -0.341 0.000 2.735 283 V HA 0.667 4.788 4.120 0.001 0.000 0.310 283 V C -0.872 174.875 176.094 -0.578 0.000 1.061 283 V CA -1.013 61.122 62.300 -0.276 0.000 0.913 283 V CB 1.717 33.428 31.823 -0.187 0.000 1.005 283 V HN 0.751 nan 8.190 nan 0.000 0.428 284 F N 1.806 121.642 119.950 -0.191 0.000 2.565 284 F HA 0.895 5.423 4.527 0.001 0.000 0.313 284 F C 0.237 175.841 175.800 -0.328 0.000 1.091 284 F CA -0.552 57.286 58.000 -0.269 0.000 0.915 284 F CB 2.337 41.124 39.000 -0.355 0.000 1.208 284 F HN 0.653 nan 8.300 nan 0.000 0.453 285 A N 0.191 122.915 122.820 -0.159 0.000 2.549 285 A HA 0.612 4.932 4.320 0.001 0.000 0.297 285 A C -0.350 177.072 177.584 -0.270 0.000 1.061 285 A CA -0.674 51.218 52.037 -0.243 0.000 0.690 285 A CB 1.151 20.045 19.000 -0.177 0.000 1.287 285 A HN 0.815 nan 8.150 nan 0.000 0.402 286 T N -0.770 113.574 114.554 -0.350 0.000 4.058 286 T HA 0.496 4.847 4.350 0.001 0.000 0.252 286 T C 0.019 174.368 174.700 -0.585 0.000 1.264 286 T CA 0.309 62.152 62.100 -0.429 0.000 1.094 286 T CB -0.742 67.894 68.868 -0.387 0.000 1.316 286 T HN 1.357 nan 8.240 nan 0.000 0.872 287 T N -0.632 113.782 114.554 -0.234 0.000 3.047 287 T HA 0.543 4.893 4.350 0.001 0.000 0.340 287 T C 0.972 175.717 174.700 0.074 0.000 1.421 287 T CA -0.045 62.012 62.100 -0.071 0.000 1.090 287 T CB 1.163 69.973 68.868 -0.097 0.000 1.292 287 T HN 0.278 nan 8.240 nan 0.000 0.480 288 G N 1.698 110.583 108.800 0.141 0.000 2.920 288 G HA2 0.067 4.028 3.960 0.001 0.000 0.208 288 G HA3 0.067 4.028 3.960 0.001 0.000 0.208 288 G C 1.205 176.121 174.900 0.027 0.000 1.159 288 G CA -0.114 45.035 45.100 0.082 0.000 0.784 288 G HN 0.620 nan 8.290 nan 0.000 0.535 289 R N -0.398 120.107 120.500 0.009 0.000 2.297 289 R HA 0.191 4.532 4.340 0.001 0.000 0.197 289 R C 1.099 177.382 176.300 -0.028 0.000 0.943 289 R CA 0.416 56.510 56.100 -0.011 0.000 1.038 289 R CB -0.631 29.660 30.300 -0.015 0.000 0.957 289 R HN 0.420 nan 8.270 nan 0.000 0.484 290 V N -0.321 119.571 119.914 -0.038 0.000 2.583 290 V HA 0.432 4.552 4.120 0.001 0.000 0.287 290 V C 1.207 177.270 176.094 -0.052 0.000 1.051 290 V CA 0.229 62.495 62.300 -0.057 0.000 1.010 290 V CB 1.547 33.321 31.823 -0.081 0.000 0.988 290 V HN 0.341 nan 8.190 nan 0.000 0.478 291 T N 0.345 114.865 114.554 -0.056 0.000 3.010 291 T HA 0.315 4.666 4.350 0.001 0.000 0.257 291 T C 1.194 175.856 174.700 -0.064 0.000 1.020 291 T CA -0.184 61.886 62.100 -0.052 0.000 0.938 291 T CB 0.206 69.049 68.868 -0.042 0.000 1.049 291 T HN 0.668 nan 8.240 nan 0.000 0.522 292 R N 0.891 121.342 120.500 -0.082 0.000 2.306 292 R HA 0.556 4.896 4.340 0.001 0.000 0.183 292 R C 1.208 177.428 176.300 -0.134 0.000 0.937 292 R CA 0.544 56.585 56.100 -0.097 0.000 1.118 292 R CB -0.334 29.911 30.300 -0.092 0.000 1.224 292 R HN 0.382 nan 8.270 nan 0.000 0.597 293 A N 2.356 125.087 122.820 -0.148 0.000 2.448 293 A HA 0.222 4.543 4.320 0.001 0.000 0.239 293 A C 0.015 177.474 177.584 -0.209 0.000 1.080 293 A CA -0.032 51.881 52.037 -0.207 0.000 0.779 293 A CB 0.188 19.078 19.000 -0.182 0.000 1.026 293 A HN 0.175 nan 8.150 nan 0.000 0.499 294 R N 0.166 120.478 120.500 -0.313 0.000 2.441 294 R HA 0.372 4.712 4.340 0.001 0.000 0.284 294 R C -0.796 175.438 176.300 -0.109 0.000 1.070 294 R CA -0.495 55.468 56.100 -0.229 0.000 1.047 294 R CB 0.868 30.951 30.300 -0.363 0.000 1.016 294 R HN 0.456 nan 8.270 nan 0.000 0.477 295 V N 5.269 125.158 119.914 -0.041 0.000 2.488 295 V HA 0.117 4.237 4.120 0.001 0.000 0.277 295 V C 0.345 176.453 176.094 0.024 0.000 1.046 295 V CA -0.157 62.143 62.300 -0.000 0.000 0.986 295 V CB 0.789 32.631 31.823 0.030 0.000 0.989 295 V HN 0.514 nan 8.190 nan 0.000 0.475 296 L N 4.396 125.601 121.223 -0.029 0.000 2.292 296 L HA 0.404 4.744 4.340 0.001 0.000 0.284 296 L C 0.712 177.717 176.870 0.225 0.000 1.065 296 L CA -0.196 54.572 54.840 -0.121 0.000 0.806 296 L CB 1.137 42.782 42.059 -0.691 0.000 1.175 296 L HN 0.670 nan 8.230 nan 0.000 0.431 297 E N 4.638 125.035 120.200 0.330 0.000 2.465 297 E HA 0.008 4.359 4.350 0.001 0.000 0.260 297 E C -0.987 175.920 176.600 0.512 0.000 0.980 297 E CA 0.125 56.720 56.400 0.326 0.000 0.927 297 E CB 0.386 30.250 29.700 0.274 0.000 0.934 297 E HN 0.571 nan 8.360 nan 0.000 0.459 298 H N 0.323 119.538 119.070 0.242 0.000 3.042 298 H HA 0.406 4.962 4.556 0.001 0.000 0.346 298 H C -1.582 173.829 175.328 0.138 0.000 1.294 298 H CA -0.984 55.204 56.048 0.234 0.000 1.141 298 H CB 0.685 30.591 29.762 0.241 0.000 1.872 298 H HN 0.207 nan 8.280 nan 0.000 0.541 299 V N 2.983 123.014 119.914 0.197 0.000 2.384 299 V HA 0.346 4.466 4.120 0.001 0.000 0.287 299 V C 0.467 176.670 176.094 0.182 0.000 1.020 299 V CA -0.889 61.476 62.300 0.108 0.000 0.850 299 V CB 1.220 33.094 31.823 0.086 0.000 0.987 299 V HN 0.590 nan 8.190 nan 0.000 0.436 300 R N 2.409 122.997 120.500 0.147 0.000 2.531 300 R HA 0.326 4.666 4.340 0.001 0.000 0.273 300 R C 1.156 177.523 176.300 0.112 0.000 1.070 300 R CA 0.247 56.439 56.100 0.154 0.000 1.112 300 R CB 1.336 31.716 30.300 0.132 0.000 1.049 300 R HN 0.840 nan 8.270 nan 0.000 0.508 301 S N -0.714 115.055 115.700 0.115 0.000 2.512 301 S HA 0.150 4.620 4.470 0.001 0.000 0.216 301 S C 1.186 175.846 174.600 0.101 0.000 1.006 301 S CA 0.389 58.653 58.200 0.108 0.000 0.915 301 S CB 0.697 63.973 63.200 0.127 0.000 0.824 301 S HN 0.879 nan 8.310 nan 0.000 0.497 302 G N 0.569 109.427 108.800 0.097 0.000 2.218 302 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 302 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 302 G C -0.124 174.858 174.900 0.137 0.000 0.994 302 G CA 0.132 45.289 45.100 0.095 0.000 0.637 302 G HN 0.787 nan 8.290 nan 0.000 0.505 303 H N -0.722 118.379 119.070 0.052 0.000 3.038 303 H HA 0.599 5.155 4.556 0.001 0.000 0.362 303 H C 1.140 176.505 175.328 0.061 0.000 1.167 303 H CA 0.390 56.468 56.048 0.050 0.000 1.197 303 H CB 1.688 31.478 29.762 0.046 0.000 1.840 303 H HN 0.396 nan 8.280 nan 0.000 0.540 304 A N 4.305 127.040 122.820 -0.140 0.000 1.917 304 A HA -0.161 4.159 4.320 0.001 0.000 0.219 304 A C 2.170 179.878 177.584 0.206 0.000 1.182 304 A CA 1.683 53.729 52.037 0.016 0.000 0.633 304 A CB -0.547 18.406 19.000 -0.078 0.000 0.819 304 A HN 0.655 nan 8.150 nan 0.000 0.448 305 L N -0.351 121.155 121.223 0.472 0.000 2.313 305 L HA -0.077 4.264 4.340 0.001 0.000 0.214 305 L C 2.511 179.584 176.870 0.338 0.000 1.119 305 L CA 1.468 56.527 54.840 0.365 0.000 0.809 305 L CB -0.466 41.768 42.059 0.290 0.000 0.933 305 L HN 0.643 nan 8.230 nan 0.000 0.449 306 T N -5.913 108.808 114.554 0.279 0.000 3.037 306 T HA -0.001 4.349 4.350 0.001 0.000 0.251 306 T C 1.312 176.143 174.700 0.219 0.000 1.079 306 T CA -0.000 62.234 62.100 0.224 0.000 1.067 306 T CB -0.038 68.918 68.868 0.145 0.000 0.948 306 T HN 0.061 nan 8.240 nan 0.000 0.496 307 D N 2.906 123.420 120.400 0.189 0.000 2.116 307 D HA -0.056 4.585 4.640 0.001 0.000 0.193 307 D C -0.678 175.708 176.300 0.144 0.000 0.998 307 D CA 1.081 55.170 54.000 0.150 0.000 0.836 307 D CB -1.402 39.462 40.800 0.108 0.000 0.951 307 D HN 0.355 nan 8.370 nan 0.000 0.449 308 P HA -0.073 nan 4.420 nan 0.000 0.218 308 P C 1.691 179.084 177.300 0.156 0.000 1.148 308 P CA 0.713 63.839 63.100 0.042 0.000 0.822 308 P CB -0.036 31.509 31.700 -0.259 0.000 0.784 309 L N -1.185 120.200 121.223 0.269 0.000 2.083 309 L HA -0.153 4.187 4.340 0.001 0.000 0.209 309 L C 2.591 179.574 176.870 0.190 0.000 1.083 309 L CA 1.581 56.583 54.840 0.269 0.000 0.752 309 L CB -1.080 41.125 42.059 0.242 0.000 0.899 309 L HN 0.069 nan 8.230 nan 0.000 0.433 310 S N 0.242 116.046 115.700 0.173 0.000 2.356 310 S HA -0.138 4.332 4.470 0.001 0.000 0.223 310 S C 2.003 176.706 174.600 0.171 0.000 1.032 310 S CA 1.141 59.435 58.200 0.157 0.000 1.005 310 S CB -0.172 63.127 63.200 0.164 0.000 0.867 310 S HN 0.308 nan 8.310 nan 0.000 0.449 311 L N 0.379 121.731 121.223 0.216 0.000 2.046 311 L HA -0.052 4.288 4.340 0.001 0.000 0.208 311 L C 2.472 179.530 176.870 0.313 0.000 1.077 311 L CA 1.038 56.081 54.840 0.338 0.000 0.747 311 L CB -0.546 41.758 42.059 0.410 0.000 0.896 311 L HN 0.342 nan 8.230 nan 0.000 0.432 312 I N -0.620 120.004 120.570 0.091 0.000 2.394 312 I HA -0.182 3.988 4.170 0.001 0.000 0.251 312 I C 2.212 178.123 176.117 -0.343 0.000 1.136 312 I CA 1.111 62.288 61.300 -0.205 0.000 1.425 312 I CB 0.002 37.757 38.000 -0.410 0.000 1.079 312 I HN -0.110 nan 8.210 nan 0.000 0.425 313 V N -0.262 119.612 119.914 -0.068 0.000 2.358 313 V HA -0.250 3.870 4.120 0.001 0.000 0.246 313 V C 2.529 178.611 176.094 -0.020 0.000 1.047 313 V CA 2.059 64.392 62.300 0.055 0.000 1.035 313 V CB -0.828 31.074 31.823 0.131 0.000 0.658 313 V HN 0.413 nan 8.190 nan 0.000 0.452 314 S N -0.241 115.392 115.700 -0.111 0.000 2.382 314 S HA -0.189 4.282 4.470 0.001 0.000 0.228 314 S C 1.764 175.993 174.600 -0.618 0.000 1.027 314 S CA 1.811 59.740 58.200 -0.451 0.000 0.991 314 S CB -0.457 62.389 63.200 -0.589 0.000 0.823 314 S HN 0.609 nan 8.310 nan 0.000 0.469 315 F N 1.693 121.438 119.950 -0.342 0.000 2.102 315 F HA -0.149 4.379 4.527 0.001 0.000 0.298 315 F C 1.960 177.782 175.800 0.037 0.000 1.105 315 F CA 1.286 59.274 58.000 -0.021 0.000 1.239 315 F CB -0.556 38.589 39.000 0.242 0.000 0.991 315 F HN 0.119 nan 8.300 nan 0.000 0.474 316 Y N 0.401 120.736 120.300 0.057 0.000 2.151 316 Y HA -0.155 4.396 4.550 0.001 0.000 0.284 316 Y C 2.339 178.158 175.900 -0.135 0.000 1.166 316 Y CA 0.739 58.819 58.100 -0.035 0.000 1.163 316 Y CB -1.683 36.815 38.460 0.064 0.000 0.974 316 Y HN 0.066 nan 8.280 nan 0.000 0.511 320 E N 1.859 122.066 120.200 0.012 0.000 2.077 320 E HA -0.191 4.160 4.350 0.001 0.000 0.193 320 E C 2.026 178.638 176.600 0.019 0.000 0.989 320 E CA 1.970 58.377 56.400 0.012 0.000 0.800 320 E CB 0.051 29.749 29.700 -0.005 0.000 0.746 320 E HN 0.603 nan 8.360 nan 0.000 0.452 321 A N 0.537 123.372 122.820 0.025 0.000 1.898 321 A HA -0.161 4.159 4.320 0.001 0.000 0.216 321 A C 2.132 179.749 177.584 0.055 0.000 1.181 321 A CA 1.312 53.366 52.037 0.027 0.000 0.620 321 A CB -0.970 18.042 19.000 0.021 0.000 0.819 321 A HN 0.422 nan 8.150 nan 0.000 0.442 322 F N 1.076 121.010 119.950 -0.027 0.000 2.095 322 F HA -0.112 4.415 4.527 0.001 0.000 0.298 322 F C 2.469 178.258 175.800 -0.018 0.000 1.104 322 F CA 1.444 59.441 58.000 -0.006 0.000 1.232 322 F CB -0.428 38.587 39.000 0.025 0.000 0.987 322 F HN 0.243 nan 8.300 nan 0.000 0.475 323 A N -0.609 122.178 122.820 -0.056 0.000 1.872 323 A HA -0.108 4.212 4.320 0.001 0.000 0.214 323 A C 2.342 179.826 177.584 -0.166 0.000 1.187 323 A CA 1.781 53.724 52.037 -0.157 0.000 0.614 323 A CB -1.268 17.714 19.000 -0.029 0.000 0.826 323 A HN 0.423 nan 8.150 nan 0.000 0.442 324 S N -0.143 115.499 115.700 -0.098 0.000 2.370 324 S HA -0.187 4.283 4.470 0.001 0.000 0.226 324 S C 1.830 176.368 174.600 -0.103 0.000 1.033 324 S CA 1.588 59.738 58.200 -0.083 0.000 1.011 324 S CB -0.346 62.824 63.200 -0.050 0.000 0.852 324 S HN 0.681 nan 8.310 nan 0.000 0.457 325 E N 0.595 120.721 120.200 -0.123 0.000 2.118 325 E HA -0.100 4.251 4.350 0.001 0.000 0.195 325 E C 1.892 178.394 176.600 -0.162 0.000 0.992 325 E CA 0.827 57.152 56.400 -0.124 0.000 0.804 325 E CB -0.056 29.570 29.700 -0.122 0.000 0.741 325 E HN 0.341 nan 8.360 nan 0.000 0.458 326 R N -0.840 119.506 120.500 -0.257 0.000 2.334 326 R HA 0.092 4.432 4.340 0.001 0.000 0.220 326 R C 0.911 177.110 176.300 -0.169 0.000 0.917 326 R CA 0.454 56.403 56.100 -0.252 0.000 1.073 326 R CB 0.704 30.746 30.300 -0.431 0.000 1.056 326 R HN 0.230 nan 8.270 nan 0.000 0.506 327 G N 1.388 110.108 108.800 -0.134 0.000 2.148 327 G HA2 -0.280 3.680 3.960 0.001 0.000 0.254 327 G HA3 -0.280 3.680 3.960 0.001 0.000 0.254 327 G C 0.155 175.001 174.900 -0.090 0.000 0.981 327 G CA -0.145 44.900 45.100 -0.093 0.000 0.670 327 G HN 0.262 nan 8.290 nan 0.000 0.528 328 I N 1.174 121.675 120.570 -0.115 0.000 2.352 328 I HA 0.305 4.475 4.170 0.001 0.000 0.290 328 I C -0.084 175.989 176.117 -0.072 0.000 1.036 328 I CA -0.446 60.798 61.300 -0.093 0.000 1.336 328 I CB 1.172 39.107 38.000 -0.108 0.000 1.407 328 I HN 0.069 nan 8.210 nan 0.000 0.497 329 D N 8.912 129.279 120.400 -0.055 0.000 2.427 329 D HA 0.302 4.942 4.640 0.001 0.000 0.226 329 D C -1.594 174.681 176.300 -0.040 0.000 1.076 329 D CA -2.124 51.849 54.000 -0.044 0.000 0.849 329 D CB 1.589 42.367 40.800 -0.036 0.000 1.052 329 D HN 0.185 nan 8.370 nan 0.000 0.515 330 P HA 0.025 nan 4.420 nan 0.000 0.220 330 P C -0.344 176.938 177.300 -0.030 0.000 1.148 330 P CA 0.823 63.901 63.100 -0.037 0.000 0.803 330 P CB 0.376 32.055 31.700 -0.036 0.000 0.782 331 D N 0.000 120.383 120.400 -0.028 0.000 6.856 331 D HA 0.000 4.641 4.640 0.001 0.000 0.175 331 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 331 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 331 D HN 0.000 nan 8.370 nan 0.000 0.683