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 3hba_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTNTIXEQEA RTAPQKIAEQ LLANDAITES LGSVLREFKP KFVXIVGRGS DATA SEQUENCE SDHAGVFAKY LFEIEASIPT FAAAPSVASV YGKTLKLAGG LVIVISQSGR DATA SEQUENCE SPDILAQARX AKNAGAFCVA LVNDETAPIK DIVDVVIPLR AGEEKAVAAT DATA SEQUENCE KSYLATLSAL LQVAAKWTQN ESLVEAVNSL PQALQAAVDA EPQLRAGSLT DATA SEQUENCE DVKNLVVLGR GFGYAVSKEI ALKLKEVCAI HAEAFSSAEF LXXXXXXXXX DATA SEQUENCE XXSILDVCIR DESYGSHVEQ IANVKQRGAN LIHLHQTSAD IHPRIAPLAL DATA SEQUENCE LQRFYIDVAA VAIALGINPD K 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.012 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 T N -0.800 113.745 114.554 -0.015 0.000 2.916 3 T HA 0.609 4.959 4.350 0.000 0.000 0.292 3 T C 0.199 174.890 174.700 -0.015 0.000 1.064 3 T CA -0.565 61.525 62.100 -0.016 0.000 1.011 3 T CB 1.680 70.535 68.868 -0.022 0.000 1.152 3 T HN 0.925 nan 8.240 nan 0.000 0.510 4 N N 0.236 118.928 118.700 -0.015 0.000 2.295 4 N HA 0.118 4.858 4.740 0.000 0.000 0.221 4 N C 0.371 175.870 175.510 -0.017 0.000 1.129 4 N CA -0.325 52.716 53.050 -0.014 0.000 0.836 4 N CB -0.554 37.926 38.487 -0.012 0.000 1.040 4 N HN 0.851 nan 8.380 nan 0.000 0.494 5 T N -1.374 113.167 114.554 -0.021 0.000 2.898 5 T HA 0.378 4.728 4.350 0.000 0.000 0.301 5 T C 1.031 175.716 174.700 -0.026 0.000 1.049 5 T CA -0.709 61.376 62.100 -0.025 0.000 1.095 5 T CB 0.971 69.820 68.868 -0.031 0.000 0.976 5 T HN 0.085 nan 8.240 nan 0.000 0.539 9 Q N 1.124 120.912 119.800 -0.020 0.000 2.061 9 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 9 Q C 1.609 177.600 176.000 -0.015 0.000 0.984 9 Q CA 2.058 57.852 55.803 -0.015 0.000 0.846 9 Q CB -0.007 28.721 28.738 -0.016 0.000 0.902 9 Q HN 0.329 nan 8.270 nan 0.000 0.421 10 E N 0.415 120.600 120.200 -0.026 0.000 2.077 10 E HA -0.184 4.166 4.350 0.000 0.000 0.193 10 E C 2.019 178.607 176.600 -0.020 0.000 0.989 10 E CA 0.886 57.268 56.400 -0.030 0.000 0.800 10 E CB -0.155 29.515 29.700 -0.050 0.000 0.746 10 E HN 0.351 nan 8.360 nan 0.000 0.452 11 A N 1.543 124.351 122.820 -0.020 0.000 1.908 11 A HA -0.197 4.123 4.320 0.000 0.000 0.218 11 A C 2.066 179.675 177.584 0.041 0.000 1.181 11 A CA 1.371 53.422 52.037 0.024 0.000 0.627 11 A CB -0.408 18.626 19.000 0.056 0.000 0.818 11 A HN 0.075 nan 8.150 nan 0.000 0.445 12 R N -0.725 119.788 120.500 0.023 0.000 2.235 12 R HA -0.058 4.282 4.340 0.000 0.000 0.213 12 R C 2.158 178.468 176.300 0.017 0.000 1.059 12 R CA 1.454 57.566 56.100 0.021 0.000 0.997 12 R CB -0.374 29.933 30.300 0.012 0.000 0.884 12 R HN 0.755 nan 8.270 nan 0.000 0.462 13 T N -2.511 112.050 114.554 0.011 0.000 3.088 13 T HA 0.144 4.494 4.350 0.000 0.000 0.259 13 T C 1.955 176.661 174.700 0.011 0.000 1.122 13 T CA 0.611 62.715 62.100 0.007 0.000 1.095 13 T CB 0.205 69.072 68.868 -0.000 0.000 0.930 13 T HN 0.151 nan 8.240 nan 0.000 0.508 14 A N 3.085 125.917 122.820 0.021 0.000 1.892 14 A HA 0.043 4.363 4.320 0.000 0.000 0.218 14 A C 0.317 177.914 177.584 0.021 0.000 1.188 14 A CA 1.468 53.520 52.037 0.027 0.000 0.631 14 A CB -1.632 17.402 19.000 0.056 0.000 0.822 14 A HN 0.500 nan 8.150 nan 0.000 0.447 15 P HA -0.171 nan 4.420 nan 0.000 0.215 15 P C 1.666 178.971 177.300 0.009 0.000 1.153 15 P CA 1.710 64.820 63.100 0.016 0.000 0.853 15 P CB -0.019 31.692 31.700 0.017 0.000 0.788 16 Q N -0.013 119.792 119.800 0.008 0.000 2.083 16 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 16 Q C 2.000 178.001 176.000 0.003 0.000 0.969 16 Q CA 1.674 57.479 55.803 0.004 0.000 0.838 16 Q CB -0.732 28.008 28.738 0.004 0.000 0.900 16 Q HN -0.069 nan 8.270 nan 0.000 0.436 17 K N 0.113 120.515 120.400 0.003 0.000 2.097 17 K HA -0.047 4.273 4.320 0.000 0.000 0.206 17 K C 2.050 178.650 176.600 -0.001 0.000 1.049 17 K CA 1.143 57.430 56.287 0.000 0.000 0.933 17 K CB -0.274 32.226 32.500 -0.001 0.000 0.717 17 K HN 0.361 nan 8.250 nan 0.000 0.442 18 I N 0.576 121.146 120.570 -0.000 0.000 2.353 18 I HA -0.201 3.969 4.170 0.000 0.000 0.248 18 I C 2.349 178.464 176.117 -0.003 0.000 1.119 18 I CA 0.764 62.062 61.300 -0.004 0.000 1.417 18 I CB -0.296 37.701 38.000 -0.005 0.000 1.078 18 I HN 0.010 nan 8.210 nan 0.000 0.421 19 A N 0.839 123.659 122.820 -0.001 0.000 1.883 19 A HA -0.254 4.066 4.320 0.000 0.000 0.217 19 A C 2.180 179.763 177.584 -0.001 0.000 1.186 19 A CA 1.893 53.929 52.037 -0.001 0.000 0.624 19 A CB -0.631 18.369 19.000 -0.000 0.000 0.822 19 A HN 0.438 nan 8.150 nan 0.000 0.444 20 E N -0.817 119.383 120.200 -0.001 0.000 2.110 20 E HA -0.244 4.106 4.350 0.000 0.000 0.193 20 E C 2.285 178.885 176.600 -0.000 0.000 0.988 20 E CA 1.217 57.617 56.400 -0.000 0.000 0.804 20 E CB -0.175 29.524 29.700 -0.001 0.000 0.745 20 E HN 0.783 nan 8.360 nan 0.000 0.458 21 Q N 0.842 120.641 119.800 -0.001 0.000 2.020 21 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 21 Q C 2.287 178.288 176.000 0.002 0.000 0.982 21 Q CA 1.221 57.023 55.803 -0.001 0.000 0.838 21 Q CB -0.053 28.683 28.738 -0.003 0.000 0.899 21 Q HN 0.314 nan 8.270 nan 0.000 0.423 22 L N 0.349 121.573 121.223 0.001 0.000 2.046 22 L HA -0.222 4.118 4.340 0.000 0.000 0.208 22 L C 2.559 179.432 176.870 0.005 0.000 1.077 22 L CA 0.574 55.417 54.840 0.004 0.000 0.747 22 L CB -0.458 41.601 42.059 -0.000 0.000 0.896 22 L HN 0.271 nan 8.230 nan 0.000 0.432 23 L N 0.086 121.311 121.223 0.003 0.000 1.994 23 L HA -0.166 4.174 4.340 0.000 0.000 0.208 23 L C 2.684 179.557 176.870 0.005 0.000 1.071 23 L CA 2.047 56.889 54.840 0.003 0.000 0.745 23 L CB -0.682 41.378 42.059 0.002 0.000 0.892 23 L HN 0.171 nan 8.230 nan 0.000 0.431 24 A N -1.007 121.815 122.820 0.004 0.000 1.972 24 A HA -0.171 4.149 4.320 0.000 0.000 0.219 24 A C 1.830 179.417 177.584 0.006 0.000 1.169 24 A CA 1.843 53.882 52.037 0.004 0.000 0.635 24 A CB -0.556 18.445 19.000 0.002 0.000 0.810 24 A HN 0.572 nan 8.150 nan 0.000 0.446 25 N N -0.656 118.049 118.700 0.008 0.000 2.280 25 N HA 0.039 4.779 4.740 0.000 0.000 0.192 25 N C 0.903 176.424 175.510 0.017 0.000 1.109 25 N CA 0.744 53.801 53.050 0.013 0.000 0.855 25 N CB 0.004 38.500 38.487 0.015 0.000 0.974 25 N HN 0.627 nan 8.380 nan 0.000 0.482 26 D N 0.775 121.184 120.400 0.015 0.000 2.104 26 D HA -0.094 4.546 4.640 0.000 0.000 0.194 26 D C 1.820 178.131 176.300 0.019 0.000 0.994 26 D CA 1.442 55.453 54.000 0.018 0.000 0.830 26 D CB 0.208 41.016 40.800 0.013 0.000 0.959 26 D HN 0.212 nan 8.370 nan 0.000 0.452 27 A N 0.278 123.107 122.820 0.014 0.000 1.877 27 A HA -0.124 4.196 4.320 0.000 0.000 0.216 27 A C 2.418 180.010 177.584 0.015 0.000 1.186 27 A CA 1.218 53.263 52.037 0.013 0.000 0.620 27 A CB -0.921 18.085 19.000 0.009 0.000 0.822 27 A HN 0.468 nan 8.150 nan 0.000 0.443 28 I N 0.258 120.837 120.570 0.015 0.000 2.315 28 I HA -0.223 3.947 4.170 0.000 0.000 0.248 28 I C 2.687 178.817 176.117 0.022 0.000 1.117 28 I CA 2.079 63.388 61.300 0.015 0.000 1.404 28 I CB -0.089 37.919 38.000 0.012 0.000 1.071 28 I HN 0.564 nan 8.210 nan 0.000 0.419 29 T N -2.384 112.188 114.554 0.030 0.000 2.857 29 T HA -0.177 4.173 4.350 0.000 0.000 0.266 29 T C 1.703 176.432 174.700 0.048 0.000 1.048 29 T CA 1.208 63.335 62.100 0.046 0.000 1.139 29 T CB -0.297 68.608 68.868 0.061 0.000 0.874 29 T HN 0.328 nan 8.240 nan 0.000 0.455 30 E N 1.917 122.140 120.200 0.039 0.000 2.070 30 E HA -0.123 4.227 4.350 0.000 0.000 0.197 30 E C 2.377 178.992 176.600 0.025 0.000 1.004 30 E CA 1.833 58.255 56.400 0.037 0.000 0.805 30 E CB -0.761 28.956 29.700 0.028 0.000 0.744 30 E HN 0.550 nan 8.360 nan 0.000 0.451 31 S N -0.084 115.623 115.700 0.012 0.000 2.383 31 S HA -0.110 4.360 4.470 0.000 0.000 0.227 31 S C 1.731 176.316 174.600 -0.025 0.000 1.026 31 S CA 0.945 59.143 58.200 -0.004 0.000 0.981 31 S CB -0.413 62.786 63.200 -0.002 0.000 0.818 31 S HN 0.328 nan 8.310 nan 0.000 0.472 32 L N 2.392 123.605 121.223 -0.017 0.000 2.083 32 L HA 0.025 4.365 4.340 0.000 0.000 0.209 32 L C 2.173 178.981 176.870 -0.102 0.000 1.083 32 L CA 1.900 56.707 54.840 -0.056 0.000 0.752 32 L CB -1.340 40.710 42.059 -0.014 0.000 0.899 32 L HN 0.289 nan 8.230 nan 0.000 0.433 33 G N -1.579 107.211 108.800 -0.016 0.000 2.440 33 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 33 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 33 G C 1.607 176.515 174.900 0.013 0.000 1.154 33 G CA 0.893 46.020 45.100 0.045 0.000 0.767 33 G HN 0.474 nan 8.290 nan 0.000 0.552 34 S N -0.191 115.504 115.700 -0.008 0.000 2.368 34 S HA -0.107 4.363 4.470 0.000 0.000 0.225 34 S C 2.549 177.100 174.600 -0.081 0.000 1.030 34 S CA 1.136 59.325 58.200 -0.020 0.000 0.999 34 S CB -0.278 62.912 63.200 -0.017 0.000 0.844 34 S HN 0.184 nan 8.310 nan 0.000 0.459 35 V N 2.250 122.069 119.914 -0.159 0.000 2.287 35 V HA -0.187 3.933 4.120 0.000 0.000 0.248 35 V C 2.148 178.035 176.094 -0.344 0.000 1.053 35 V CA 1.626 63.749 62.300 -0.295 0.000 1.027 35 V CB -0.712 30.833 31.823 -0.462 0.000 0.646 35 V HN 0.436 nan 8.190 nan 0.000 0.447 36 L N -0.818 120.169 121.223 -0.393 0.000 2.093 36 L HA -0.111 4.229 4.340 0.000 0.000 0.208 36 L C 2.730 179.510 176.870 -0.150 0.000 1.085 36 L CA 1.404 55.941 54.840 -0.504 0.000 0.755 36 L CB -0.582 40.790 42.059 -1.146 0.000 0.904 36 L HN 0.225 nan 8.230 nan 0.000 0.435 37 R N -0.127 120.384 120.500 0.018 0.000 2.148 37 R HA -0.177 4.163 4.340 0.000 0.000 0.227 37 R C 2.150 178.491 176.300 0.067 0.000 1.103 37 R CA 1.130 57.321 56.100 0.152 0.000 0.983 37 R CB -0.074 30.323 30.300 0.162 0.000 0.874 37 R HN 0.257 nan 8.270 nan 0.000 0.451 38 E N 0.512 120.718 120.200 0.011 0.000 2.076 38 E HA -0.153 4.197 4.350 0.000 0.000 0.190 38 E C 1.475 178.083 176.600 0.014 0.000 0.979 38 E CA 1.040 57.442 56.400 0.003 0.000 0.807 38 E CB -0.229 29.457 29.700 -0.022 0.000 0.761 38 E HN 0.217 nan 8.360 nan 0.000 0.454 39 F N 1.361 121.206 119.950 -0.175 0.000 2.206 39 F HA 0.138 4.665 4.527 0.000 0.000 0.298 39 F C 0.111 175.838 175.800 -0.122 0.000 1.090 39 F CA 1.251 59.136 58.000 -0.191 0.000 1.323 39 F CB 0.199 38.995 39.000 -0.341 0.000 1.028 39 F HN -0.127 nan 8.300 nan 0.000 0.492 40 K N 0.620 120.999 120.400 -0.035 0.000 4.326 40 K HA -0.146 4.174 4.320 0.000 0.000 0.299 40 K C -2.547 173.980 176.600 -0.122 0.000 1.005 40 K CA 0.119 56.390 56.287 -0.027 0.000 0.935 40 K CB -1.830 30.629 32.500 -0.067 0.000 1.551 40 K HN 0.187 nan 8.250 nan 0.000 0.438 41 P HA -0.040 nan 4.420 nan 0.000 0.264 41 P C 0.325 177.607 177.300 -0.029 0.000 1.193 41 P CA 0.113 63.208 63.100 -0.008 0.000 0.763 41 P CB 0.690 32.425 31.700 0.059 0.000 0.810 42 K N 2.224 122.513 120.400 -0.184 0.000 2.228 42 K HA 0.062 4.382 4.320 0.000 0.000 0.202 42 K C 0.458 177.145 176.600 0.145 0.000 1.051 42 K CA 1.075 57.344 56.287 -0.031 0.000 0.960 42 K CB -0.168 32.330 32.500 -0.004 0.000 0.743 42 K HN 0.558 nan 8.250 nan 0.000 0.458 43 F N -3.185 116.863 119.950 0.164 0.000 2.741 43 F HA 0.515 5.042 4.527 0.000 0.000 0.311 43 F C -0.880 174.981 175.800 0.103 0.000 1.149 43 F CA -1.598 56.517 58.000 0.191 0.000 0.930 43 F CB 0.703 39.896 39.000 0.323 0.000 1.312 43 F HN -0.440 nan 8.300 nan 0.000 0.450 47 V N 5.491 125.411 119.914 0.010 0.000 2.350 47 V HA 0.925 5.045 4.120 0.000 0.000 0.276 47 V C 0.648 176.761 176.094 0.032 0.000 1.028 47 V CA 0.425 62.739 62.300 0.023 0.000 0.860 47 V CB 1.212 33.041 31.823 0.010 0.000 0.990 47 V HN 1.082 nan 8.190 nan 0.000 0.453 48 G N 4.717 113.542 108.800 0.041 0.000 3.206 48 G HA2 0.227 4.187 3.960 0.000 0.000 0.146 48 G HA3 0.227 4.187 3.960 0.000 0.000 0.146 48 G C -0.097 174.825 174.900 0.036 0.000 1.214 48 G CA -0.638 44.486 45.100 0.040 0.000 1.297 48 G HN 0.389 nan 8.290 nan 0.000 0.659 49 R N 0.995 121.515 120.500 0.034 0.000 2.978 49 R HA 0.440 4.780 4.340 0.000 0.000 0.298 49 R C 0.979 177.300 176.300 0.036 0.000 1.296 49 R CA 0.615 56.729 56.100 0.023 0.000 1.181 49 R CB 0.009 30.307 30.300 -0.003 0.000 1.348 49 R HN 1.172 nan 8.270 nan 0.000 0.585 50 G N 0.646 109.479 108.800 0.056 0.000 2.553 50 G HA2 -0.385 3.575 3.960 0.000 0.000 0.242 50 G HA3 -0.385 3.575 3.960 0.000 0.000 0.242 50 G C 0.714 175.666 174.900 0.085 0.000 1.277 50 G CA 0.090 45.232 45.100 0.071 0.000 0.910 50 G HN 0.340 nan 8.290 nan 0.000 0.576 51 S N -0.615 115.140 115.700 0.092 0.000 2.447 51 S HA 0.020 4.490 4.470 0.000 0.000 0.233 51 S C 2.242 176.912 174.600 0.116 0.000 1.006 51 S CA 1.968 60.234 58.200 0.110 0.000 0.957 51 S CB -0.391 62.872 63.200 0.105 0.000 0.773 51 S HN 2.283 nan 8.310 nan 0.000 0.507 52 S N 0.665 116.415 115.700 0.082 0.000 2.786 52 S HA 0.105 4.575 4.470 0.000 0.000 0.223 52 S C 0.103 174.700 174.600 -0.005 0.000 0.956 52 S CA -0.332 57.905 58.200 0.061 0.000 0.961 52 S CB -0.578 62.630 63.200 0.013 0.000 0.784 52 S HN 0.489 nan 8.310 nan 0.000 0.519 53 D N 1.039 121.483 120.400 0.074 0.000 2.380 53 D HA 0.179 4.819 4.640 0.000 0.000 0.230 53 D C 0.588 177.013 176.300 0.209 0.000 1.154 53 D CA -0.256 53.783 54.000 0.065 0.000 0.859 53 D CB 0.562 41.418 40.800 0.092 0.000 1.045 53 D HN 0.462 nan 8.370 nan 0.000 0.495 54 H N 2.121 121.283 119.070 0.154 0.000 2.389 54 H HA -0.105 4.451 4.556 0.000 0.000 0.299 54 H C 1.944 177.480 175.328 0.346 0.000 1.081 54 H CA 1.006 57.175 56.048 0.203 0.000 1.345 54 H CB 0.543 30.368 29.762 0.105 0.000 1.393 54 H HN 0.510 nan 8.280 nan 0.000 0.520 55 A N 0.962 124.074 122.820 0.488 0.000 1.933 55 A HA -0.119 4.201 4.320 0.000 0.000 0.218 55 A C 2.661 180.433 177.584 0.314 0.000 1.175 55 A CA 1.450 53.677 52.037 0.317 0.000 0.628 55 A CB -1.158 17.933 19.000 0.153 0.000 0.814 55 A HN 0.503 nan 8.150 nan 0.000 0.444 56 G N -0.479 108.480 108.800 0.265 0.000 2.418 56 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 56 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 56 G C 1.494 176.543 174.900 0.249 0.000 1.158 56 G CA 1.282 46.520 45.100 0.230 0.000 0.771 56 G HN 0.332 nan 8.290 nan 0.000 0.545 57 V N 0.307 120.389 119.914 0.279 0.000 2.343 57 V HA -0.133 3.987 4.120 0.000 0.000 0.247 57 V C 2.314 178.623 176.094 0.359 0.000 1.051 57 V CA 1.797 64.263 62.300 0.276 0.000 1.036 57 V CB -0.681 31.301 31.823 0.265 0.000 0.654 57 V HN 0.377 nan 8.190 nan 0.000 0.451 58 F N 1.514 121.626 119.950 0.271 0.000 2.134 58 F HA -0.170 4.357 4.527 0.000 0.000 0.299 58 F C 2.325 178.272 175.800 0.246 0.000 1.097 58 F CA 1.540 59.717 58.000 0.296 0.000 1.264 58 F CB -0.432 38.715 39.000 0.245 0.000 1.001 58 F HN 0.074 nan 8.300 nan 0.000 0.479 59 A N 0.138 123.183 122.820 0.375 0.000 1.940 59 A HA -0.251 4.069 4.320 0.000 0.000 0.219 59 A C 2.269 179.969 177.584 0.193 0.000 1.176 59 A CA 1.891 54.096 52.037 0.281 0.000 0.631 59 A CB -0.868 18.389 19.000 0.430 0.000 0.814 59 A HN 0.508 nan 8.150 nan 0.000 0.446 60 K N -1.475 118.990 120.400 0.108 0.000 2.009 60 K HA -0.214 4.106 4.320 0.000 0.000 0.210 60 K C 1.826 178.308 176.600 -0.196 0.000 1.049 60 K CA 1.991 58.259 56.287 -0.033 0.000 0.929 60 K CB -0.413 31.985 32.500 -0.169 0.000 0.714 60 K HN 0.489 nan 8.250 nan 0.000 0.440 61 Y N 0.757 120.898 120.300 -0.266 0.000 2.181 61 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 61 Y C 2.163 177.809 175.900 -0.424 0.000 1.146 61 Y CA 1.179 58.928 58.100 -0.584 0.000 1.164 61 Y CB -0.501 37.141 38.460 -1.363 0.000 0.982 61 Y HN 0.139 nan 8.280 nan 0.000 0.515 62 L N -0.839 120.280 121.223 -0.173 0.000 1.989 62 L HA -0.231 4.109 4.340 0.000 0.000 0.211 62 L C 1.882 178.637 176.870 -0.193 0.000 1.071 62 L CA 1.954 56.720 54.840 -0.122 0.000 0.749 62 L CB -1.020 40.805 42.059 -0.390 0.000 0.890 62 L HN 0.111 nan 8.230 nan 0.000 0.431 63 F N -0.081 119.912 119.950 0.071 0.000 2.293 63 F HA -0.020 4.507 4.527 0.000 0.000 0.297 63 F C 2.469 178.261 175.800 -0.014 0.000 1.089 63 F CA 1.014 59.038 58.000 0.040 0.000 1.377 63 F CB -0.629 38.454 39.000 0.139 0.000 1.051 63 F HN 0.178 nan 8.300 nan 0.000 0.511 64 E N 0.400 120.685 120.200 0.141 0.000 2.051 64 E HA -0.180 4.171 4.350 0.000 0.000 0.192 64 E C 2.292 178.912 176.600 0.034 0.000 0.991 64 E CA 1.485 57.923 56.400 0.064 0.000 0.799 64 E CB -0.284 29.416 29.700 0.001 0.000 0.748 64 E HN 0.396 nan 8.360 nan 0.000 0.449 65 I N 0.997 121.587 120.570 0.033 0.000 2.333 65 I HA -0.180 3.990 4.170 0.000 0.000 0.246 65 I C 2.284 178.425 176.117 0.040 0.000 1.106 65 I CA 0.828 62.162 61.300 0.056 0.000 1.411 65 I CB 0.017 38.093 38.000 0.126 0.000 1.082 65 I HN -0.028 nan 8.210 nan 0.000 0.420 66 E N 0.658 120.870 120.200 0.020 0.000 2.170 66 E HA 0.041 4.391 4.350 0.000 0.000 0.191 66 E C 1.919 178.460 176.600 -0.098 0.000 0.981 66 E CA 1.122 57.506 56.400 -0.027 0.000 0.830 66 E CB 0.107 29.782 29.700 -0.041 0.000 0.775 66 E HN 0.434 nan 8.360 nan 0.000 0.470 67 A N 0.076 122.822 122.820 -0.124 0.000 2.343 67 A HA 0.197 4.517 4.320 0.000 0.000 0.223 67 A C 0.904 178.399 177.584 -0.148 0.000 1.214 67 A CA 0.373 52.245 52.037 -0.275 0.000 0.900 67 A CB 0.345 18.988 19.000 -0.596 0.000 0.942 67 A HN 0.012 nan 8.150 nan 0.000 0.507 68 S N -0.670 115.002 115.700 -0.048 0.000 3.521 68 S HA -0.139 4.331 4.470 0.000 0.000 0.328 68 S C -0.033 174.587 174.600 0.033 0.000 1.165 68 S CA 1.024 59.222 58.200 -0.003 0.000 0.941 68 S CB -1.531 61.663 63.200 -0.010 0.000 0.951 68 S HN 0.484 nan 8.310 nan 0.000 0.539 69 I N 2.076 122.683 120.570 0.062 0.000 2.378 69 I HA 0.364 4.534 4.170 0.000 0.000 0.291 69 I C -2.065 174.164 176.117 0.187 0.000 0.992 69 I CA -2.735 58.648 61.300 0.138 0.000 1.154 69 I CB 0.859 38.974 38.000 0.192 0.000 1.315 69 I HN -0.162 nan 8.210 nan 0.000 0.448 70 P HA 0.096 nan 4.420 nan 0.000 0.264 70 P C -0.509 176.996 177.300 0.341 0.000 1.193 70 P CA 0.197 63.446 63.100 0.249 0.000 0.763 70 P CB 0.401 32.251 31.700 0.251 0.000 0.810 71 T N 4.259 118.986 114.554 0.288 0.000 2.861 71 T HA 0.726 5.076 4.350 0.000 0.000 0.287 71 T C -0.392 174.452 174.700 0.241 0.000 1.003 71 T CA -0.195 62.028 62.100 0.204 0.000 0.977 71 T CB 0.651 69.646 68.868 0.211 0.000 0.996 71 T HN 0.374 nan 8.240 nan 0.000 0.448 72 F N -0.303 119.712 119.950 0.107 0.000 2.711 72 F HA 0.878 5.405 4.527 0.000 0.000 0.313 72 F C -0.838 175.012 175.800 0.084 0.000 1.141 72 F CA -1.931 56.108 58.000 0.065 0.000 0.941 72 F CB 0.647 39.661 39.000 0.023 0.000 1.349 72 F HN 0.638 nan 8.300 nan 0.000 0.464 73 A N 1.289 124.251 122.820 0.237 0.000 2.309 73 A HA 0.819 5.139 4.320 0.000 0.000 0.298 73 A C 0.003 177.730 177.584 0.238 0.000 1.165 73 A CA -0.198 51.933 52.037 0.158 0.000 0.821 73 A CB 0.209 19.298 19.000 0.149 0.000 1.102 73 A HN 1.537 nan 8.150 nan 0.000 0.500 74 A N 1.334 124.244 122.820 0.150 0.000 2.386 74 A HA 0.584 4.904 4.320 0.000 0.000 0.248 74 A C 0.609 178.269 177.584 0.127 0.000 1.082 74 A CA 0.253 52.388 52.037 0.163 0.000 0.789 74 A CB 0.132 19.198 19.000 0.109 0.000 1.025 74 A HN 2.086 nan 8.150 nan 0.000 0.490 75 A N 3.171 126.060 122.820 0.114 0.000 2.280 75 A HA 0.612 4.932 4.320 0.000 0.000 0.320 75 A C -1.664 175.976 177.584 0.092 0.000 1.366 75 A CA -1.502 50.591 52.037 0.093 0.000 0.938 75 A CB 0.157 19.203 19.000 0.077 0.000 1.157 75 A HN 0.546 nan 8.150 nan 0.000 0.536 76 P HA -0.239 nan 4.420 nan 0.000 0.216 76 P C 1.900 179.254 177.300 0.089 0.000 1.153 76 P CA 2.228 65.371 63.100 0.073 0.000 0.858 76 P CB 0.127 31.860 31.700 0.055 0.000 0.789 77 S N -1.133 114.634 115.700 0.112 0.000 2.402 77 S HA -0.163 4.307 4.470 0.000 0.000 0.233 77 S C 2.000 176.763 174.600 0.271 0.000 1.030 77 S CA 1.589 59.884 58.200 0.160 0.000 1.003 77 S CB -1.810 61.518 63.200 0.215 0.000 0.813 77 S HN -0.036 nan 8.310 nan 0.000 0.477 78 V N 2.373 122.423 119.914 0.227 0.000 2.332 78 V HA -0.182 3.938 4.120 0.000 0.000 0.248 78 V C 3.093 179.290 176.094 0.171 0.000 1.055 78 V CA 1.882 64.301 62.300 0.200 0.000 1.038 78 V CB -1.488 30.380 31.823 0.074 0.000 0.651 78 V HN 0.716 nan 8.190 nan 0.000 0.450 79 A N 0.271 123.162 122.820 0.117 0.000 1.855 79 A HA -0.127 4.193 4.320 0.000 0.000 0.213 79 A C 2.523 180.149 177.584 0.069 0.000 1.195 79 A CA 1.916 54.003 52.037 0.083 0.000 0.610 79 A CB -0.651 18.386 19.000 0.062 0.000 0.837 79 A HN 0.641 nan 8.150 nan 0.000 0.444 80 S N -0.948 114.787 115.700 0.059 0.000 2.371 80 S HA -0.026 4.444 4.470 0.000 0.000 0.221 80 S C 1.724 176.318 174.600 -0.010 0.000 1.036 80 S CA 1.331 59.545 58.200 0.023 0.000 0.965 80 S CB -0.545 62.664 63.200 0.015 0.000 0.845 80 S HN 0.179 nan 8.310 nan 0.000 0.475 81 V N 0.160 120.051 119.914 -0.038 0.000 2.492 81 V HA 0.110 4.230 4.120 0.000 0.000 0.241 81 V C 1.937 177.878 176.094 -0.256 0.000 1.041 81 V CA 1.050 63.234 62.300 -0.193 0.000 1.057 81 V CB -0.773 30.860 31.823 -0.317 0.000 0.711 81 V HN 0.500 nan 8.190 nan 0.000 0.468 82 Y N 0.833 121.140 120.300 0.011 0.000 2.544 82 Y HA 0.365 4.915 4.550 0.000 0.000 0.286 82 Y C 1.955 177.860 175.900 0.010 0.000 1.141 82 Y CA 0.525 58.631 58.100 0.010 0.000 1.299 82 Y CB -0.388 38.077 38.460 0.010 0.000 1.030 82 Y HN 0.346 nan 8.280 nan 0.000 0.543 83 G N 0.676 109.543 108.800 0.112 0.000 2.221 83 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 83 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 83 G C 0.018 174.965 174.900 0.077 0.000 1.041 83 G CA -0.113 45.030 45.100 0.072 0.000 0.807 83 G HN 0.088 nan 8.290 nan 0.000 0.502 84 K N 0.378 120.834 120.400 0.094 0.000 2.118 84 K HA 0.583 4.903 4.320 0.000 0.000 0.267 84 K C 0.111 176.745 176.600 0.057 0.000 0.991 84 K CA -0.185 56.144 56.287 0.069 0.000 0.916 84 K CB 1.408 33.946 32.500 0.064 0.000 1.041 84 K HN 0.119 nan 8.250 nan 0.000 0.455 85 T N 3.314 117.896 114.554 0.047 0.000 2.772 85 T HA 0.403 4.753 4.350 0.000 0.000 0.288 85 T C 0.523 175.252 174.700 0.049 0.000 0.994 85 T CA -0.648 61.481 62.100 0.048 0.000 0.951 85 T CB 0.580 69.474 68.868 0.042 0.000 0.933 85 T HN 0.241 nan 8.240 nan 0.000 0.447 86 L N 2.430 123.688 121.223 0.059 0.000 2.468 86 L HA 0.423 4.763 4.340 0.000 0.000 0.254 86 L C 0.769 177.685 176.870 0.077 0.000 1.171 86 L CA -0.852 54.022 54.840 0.057 0.000 0.809 86 L CB 0.473 42.570 42.059 0.064 0.000 1.155 86 L HN 0.413 nan 8.230 nan 0.000 0.473 87 K N 2.259 122.702 120.400 0.073 0.000 2.250 87 K HA 0.307 4.627 4.320 0.000 0.000 0.280 87 K C -0.069 176.641 176.600 0.182 0.000 1.098 87 K CA 0.047 56.395 56.287 0.101 0.000 0.916 87 K CB 0.441 32.984 32.500 0.071 0.000 1.209 87 K HN 0.462 nan 8.250 nan 0.000 0.461 88 L N 2.150 123.510 121.223 0.230 0.000 3.014 88 L HA 0.252 4.592 4.340 0.000 0.000 0.263 88 L C 0.488 177.529 176.870 0.285 0.000 1.207 88 L CA -0.502 54.574 54.840 0.394 0.000 1.017 88 L CB 0.623 42.892 42.059 0.350 0.000 1.360 88 L HN 0.526 nan 8.230 nan 0.000 0.560 89 A N 0.530 123.468 122.820 0.197 0.000 2.567 89 A HA 0.347 4.667 4.320 0.000 0.000 0.240 89 A C 1.523 179.151 177.584 0.074 0.000 1.053 89 A CA 1.051 53.169 52.037 0.134 0.000 0.755 89 A CB -0.276 18.779 19.000 0.091 0.000 0.978 89 A HN 0.726 nan 8.150 nan 0.000 0.507 90 G N 1.534 110.349 108.800 0.024 0.000 2.184 90 G HA2 0.023 3.983 3.960 0.000 0.000 0.264 90 G HA3 0.023 3.983 3.960 0.000 0.000 0.264 90 G C 0.800 175.524 174.900 -0.293 0.000 0.975 90 G CA 0.632 45.561 45.100 -0.285 0.000 0.642 90 G HN 2.006 nan 8.290 nan 0.000 0.536 91 G N -0.900 107.784 108.800 -0.194 0.000 2.434 91 G HA2 0.729 4.689 3.960 0.000 0.000 0.330 91 G HA3 0.729 4.689 3.960 0.000 0.000 0.330 91 G C -0.618 174.242 174.900 -0.066 0.000 1.155 91 G CA -0.446 44.275 45.100 -0.632 0.000 0.917 91 G HN 1.012 nan 8.290 nan 0.000 0.493 92 L N 1.664 122.784 121.223 -0.170 0.000 2.282 92 L HA 0.685 5.025 4.340 0.000 0.000 0.288 92 L C -0.543 176.258 176.870 -0.115 0.000 1.033 92 L CA -0.649 54.113 54.840 -0.130 0.000 0.807 92 L CB 1.798 43.715 42.059 -0.237 0.000 1.209 92 L HN 0.226 nan 8.230 nan 0.000 0.423 93 V N 6.843 126.696 119.914 -0.102 0.000 2.417 93 V HA 0.477 4.597 4.120 0.000 0.000 0.291 93 V C 0.006 176.031 176.094 -0.115 0.000 1.024 93 V CA -0.386 61.863 62.300 -0.085 0.000 0.861 93 V CB 1.625 33.419 31.823 -0.048 0.000 0.985 93 V HN 0.624 nan 8.190 nan 0.000 0.436 94 I N 5.357 125.872 120.570 -0.091 0.000 2.354 94 I HA 0.382 4.552 4.170 0.000 0.000 0.286 94 I C -0.382 175.720 176.117 -0.025 0.000 1.007 94 I CA -0.728 60.536 61.300 -0.060 0.000 1.167 94 I CB 1.800 39.786 38.000 -0.022 0.000 1.320 94 I HN 0.255 nan 8.210 nan 0.000 0.458 95 V N 7.519 127.413 119.914 -0.033 0.000 2.461 95 V HA 0.353 4.473 4.120 0.000 0.000 0.275 95 V C 0.258 176.355 176.094 0.004 0.000 1.047 95 V CA -0.215 62.075 62.300 -0.016 0.000 0.955 95 V CB 1.308 33.111 31.823 -0.033 0.000 0.988 95 V HN 0.476 nan 8.190 nan 0.000 0.471 96 I N 4.381 124.965 120.570 0.022 0.000 2.382 96 I HA 0.577 4.747 4.170 0.000 0.000 0.286 96 I C -0.124 176.008 176.117 0.025 0.000 1.002 96 I CA 0.020 61.339 61.300 0.032 0.000 1.135 96 I CB 1.706 39.740 38.000 0.057 0.000 1.288 96 I HN 0.648 nan 8.210 nan 0.000 0.448 97 S N 4.915 120.624 115.700 0.016 0.000 2.605 97 S HA 0.211 4.681 4.470 0.000 0.000 0.279 97 S C 0.348 174.952 174.600 0.007 0.000 1.166 97 S CA -0.609 57.598 58.200 0.012 0.000 0.975 97 S CB 1.609 64.811 63.200 0.003 0.000 1.111 97 S HN 0.566 nan 8.310 nan 0.000 0.465 98 Q N 2.394 122.200 119.800 0.010 0.000 2.050 98 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 98 Q C 2.234 178.233 176.000 -0.001 0.000 0.980 98 Q CA 2.283 58.089 55.803 0.006 0.000 0.840 98 Q CB -0.700 28.043 28.738 0.008 0.000 0.898 98 Q HN 0.884 nan 8.270 nan 0.000 0.424 99 S N -1.240 114.459 115.700 -0.002 0.000 2.439 99 S HA 0.134 4.604 4.470 0.000 0.000 0.224 99 S C 1.499 176.094 174.600 -0.008 0.000 1.029 99 S CA 0.844 59.041 58.200 -0.006 0.000 0.946 99 S CB 0.031 63.227 63.200 -0.006 0.000 0.797 99 S HN 0.497 nan 8.310 nan 0.000 0.504 100 G N 1.511 110.306 108.800 -0.008 0.000 2.198 100 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 100 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 100 G C 0.706 175.599 174.900 -0.013 0.000 1.025 100 G CA 0.550 45.643 45.100 -0.012 0.000 0.769 100 G HN 0.573 nan 8.290 nan 0.000 0.507 101 R N -0.645 119.850 120.500 -0.010 0.000 2.507 101 R HA 0.233 4.573 4.340 0.000 0.000 0.230 101 R C 1.489 177.785 176.300 -0.008 0.000 0.897 101 R CA 0.447 56.542 56.100 -0.010 0.000 1.006 101 R CB 0.385 30.679 30.300 -0.009 0.000 1.341 101 R HN 0.452 nan 8.270 nan 0.000 0.604 102 S N 2.075 117.772 115.700 -0.006 0.000 2.563 102 S HA 0.036 4.506 4.470 0.000 0.000 0.294 102 S C -1.691 172.906 174.600 -0.004 0.000 1.279 102 S CA -1.079 57.119 58.200 -0.004 0.000 1.069 102 S CB 0.873 64.072 63.200 -0.002 0.000 0.828 102 S HN -0.094 nan 8.310 nan 0.000 0.497 103 P HA -0.024 nan 4.420 nan 0.000 0.217 103 P C 0.636 177.936 177.300 -0.000 0.000 1.150 103 P CA 1.027 64.125 63.100 -0.004 0.000 0.832 103 P CB 0.057 31.754 31.700 -0.004 0.000 0.787 104 D N -1.426 118.975 120.400 0.002 0.000 2.178 104 D HA -0.095 4.545 4.640 0.000 0.000 0.202 104 D C 1.823 178.129 176.300 0.009 0.000 0.974 104 D CA 0.719 54.723 54.000 0.008 0.000 0.841 104 D CB -0.395 40.411 40.800 0.011 0.000 0.953 104 D HN 0.026 nan 8.370 nan 0.000 0.478 105 I N 0.209 120.782 120.570 0.005 0.000 2.286 105 I HA -0.146 4.024 4.170 0.000 0.000 0.245 105 I C 2.210 178.325 176.117 -0.002 0.000 1.104 105 I CA 0.818 62.120 61.300 0.003 0.000 1.397 105 I CB -0.767 37.234 38.000 0.001 0.000 1.072 105 I HN 0.114 nan 8.210 nan 0.000 0.417 106 L N 0.622 121.841 121.223 -0.006 0.000 2.093 106 L HA -0.147 4.193 4.340 0.000 0.000 0.208 106 L C 2.801 179.667 176.870 -0.007 0.000 1.085 106 L CA 1.178 56.011 54.840 -0.010 0.000 0.755 106 L CB -0.699 41.353 42.059 -0.011 0.000 0.904 106 L HN 0.161 nan 8.230 nan 0.000 0.435 107 A N -0.276 122.544 122.820 -0.000 0.000 1.902 107 A HA -0.238 4.082 4.320 0.000 0.000 0.217 107 A C 2.248 179.838 177.584 0.010 0.000 1.181 107 A CA 1.513 53.553 52.037 0.005 0.000 0.623 107 A CB -0.420 18.585 19.000 0.009 0.000 0.818 107 A HN 0.472 nan 8.150 nan 0.000 0.443 108 Q N -0.625 119.183 119.800 0.013 0.000 2.079 108 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 108 Q C 2.458 178.462 176.000 0.007 0.000 0.974 108 Q CA 1.248 57.063 55.803 0.020 0.000 0.840 108 Q CB -0.404 28.349 28.738 0.025 0.000 0.898 108 Q HN 0.674 nan 8.270 nan 0.000 0.430 109 A N 1.527 124.342 122.820 -0.008 0.000 1.883 109 A HA -0.158 4.162 4.320 0.000 0.000 0.217 109 A C 1.263 178.830 177.584 -0.028 0.000 1.186 109 A CA 0.807 52.827 52.037 -0.028 0.000 0.624 109 A CB -0.446 18.530 19.000 -0.041 0.000 0.822 109 A HN 0.185 nan 8.150 nan 0.000 0.444 113 K N 1.241 121.626 120.400 -0.025 0.000 2.026 113 K HA -0.060 4.260 4.320 0.000 0.000 0.208 113 K C 1.311 177.908 176.600 -0.005 0.000 1.048 113 K CA 1.664 57.928 56.287 -0.038 0.000 0.929 113 K CB -0.399 32.066 32.500 -0.058 0.000 0.713 113 K HN 0.517 nan 8.250 nan 0.000 0.439 114 N N 0.935 119.639 118.700 0.006 0.000 2.289 114 N HA -0.113 4.627 4.740 0.000 0.000 0.184 114 N C 1.379 176.910 175.510 0.035 0.000 1.016 114 N CA 1.040 54.101 53.050 0.018 0.000 0.872 114 N CB -0.165 38.333 38.487 0.017 0.000 0.973 114 N HN 0.160 nan 8.380 nan 0.000 0.433 115 A N -0.143 122.706 122.820 0.048 0.000 2.238 115 A HA 0.390 4.710 4.320 0.000 0.000 0.208 115 A C 1.535 179.172 177.584 0.089 0.000 1.177 115 A CA 0.801 52.881 52.037 0.072 0.000 0.804 115 A CB -0.443 18.613 19.000 0.092 0.000 0.823 115 A HN 0.318 nan 8.150 nan 0.000 0.482 116 G N -2.009 106.835 108.800 0.073 0.000 2.159 116 G HA2 0.062 4.022 3.960 0.000 0.000 0.256 116 G HA3 0.062 4.022 3.960 0.000 0.000 0.256 116 G C 0.465 175.440 174.900 0.126 0.000 0.977 116 G CA 0.334 45.490 45.100 0.093 0.000 0.652 116 G HN 1.587 nan 8.290 nan 0.000 0.531 117 A N -0.291 122.587 122.820 0.096 0.000 2.386 117 A HA 0.634 4.954 4.320 0.000 0.000 0.248 117 A C 0.039 177.611 177.584 -0.020 0.000 1.082 117 A CA -0.110 51.979 52.037 0.087 0.000 0.789 117 A CB 0.380 19.413 19.000 0.055 0.000 1.025 117 A HN 1.297 nan 8.150 nan 0.000 0.490 118 F N 1.736 121.507 119.950 -0.299 0.000 2.438 118 F HA 0.431 4.958 4.527 0.000 0.000 0.356 118 F C -0.131 175.467 175.800 -0.335 0.000 1.099 118 F CA -0.489 57.210 58.000 -0.501 0.000 1.185 118 F CB 0.464 38.811 39.000 -1.088 0.000 1.115 118 F HN 0.465 nan 8.300 nan 0.000 0.526 119 C N 6.695 125.472 119.300 -0.872 0.000 2.319 119 C HA 0.688 5.148 4.460 0.000 0.000 0.323 119 C C -0.411 174.240 174.990 -0.565 0.000 1.277 119 C CA -1.016 57.682 59.018 -0.533 0.000 1.517 119 C CB 0.459 27.989 27.740 -0.351 0.000 2.206 119 C HN 0.596 nan 8.230 nan 0.000 0.486 120 V N 3.113 122.837 119.914 -0.316 0.000 2.555 120 V HA 0.825 4.945 4.120 0.000 0.000 0.302 120 V C 0.223 176.242 176.094 -0.125 0.000 1.038 120 V CA -0.245 61.936 62.300 -0.199 0.000 0.887 120 V CB 1.791 33.552 31.823 -0.103 0.000 0.991 120 V HN 1.003 nan 8.190 nan 0.000 0.434 121 A N 4.946 127.709 122.820 -0.095 0.000 2.318 121 A HA 0.846 5.166 4.320 0.000 0.000 0.317 121 A C -1.203 176.365 177.584 -0.027 0.000 1.159 121 A CA -0.510 51.493 52.037 -0.056 0.000 0.799 121 A CB 0.910 19.873 19.000 -0.062 0.000 1.194 121 A HN 0.646 nan 8.150 nan 0.000 0.479 122 L N 3.251 124.471 121.223 -0.006 0.000 2.255 122 L HA 0.555 4.895 4.340 0.000 0.000 0.289 122 L C 0.085 176.954 176.870 -0.000 0.000 1.046 122 L CA -0.012 54.831 54.840 0.005 0.000 0.816 122 L CB 1.079 43.153 42.059 0.024 0.000 1.197 122 L HN 0.687 nan 8.230 nan 0.000 0.427 123 V N 1.104 121.015 119.914 -0.006 0.000 2.971 123 V HA 0.602 4.722 4.120 0.000 0.000 0.309 123 V C 0.122 176.212 176.094 -0.007 0.000 1.130 123 V CA -0.678 61.618 62.300 -0.007 0.000 0.964 123 V CB 2.216 34.031 31.823 -0.013 0.000 1.029 123 V HN 0.557 nan 8.190 nan 0.000 0.427 124 N N 1.862 120.558 118.700 -0.006 0.000 2.336 124 N HA 0.039 4.779 4.740 0.000 0.000 0.177 124 N C 0.444 175.950 175.510 -0.008 0.000 1.018 124 N CA 1.080 54.126 53.050 -0.006 0.000 0.878 124 N CB 0.152 38.636 38.487 -0.005 0.000 0.997 124 N HN 0.932 nan 8.380 nan 0.000 0.433 125 D N 0.724 121.119 120.400 -0.009 0.000 2.365 125 D HA 0.063 4.704 4.640 0.000 0.000 0.237 125 D C 0.309 176.602 176.300 -0.012 0.000 1.190 125 D CA 0.127 54.121 54.000 -0.010 0.000 0.867 125 D CB 0.528 41.322 40.800 -0.010 0.000 1.050 125 D HN 0.194 nan 8.370 nan 0.000 0.491 126 E N 1.207 121.400 120.200 -0.012 0.000 2.338 126 E HA -0.111 4.239 4.350 0.000 0.000 0.197 126 E C 1.368 177.960 176.600 -0.015 0.000 1.007 126 E CA 0.916 57.308 56.400 -0.013 0.000 0.849 126 E CB 0.246 29.939 29.700 -0.012 0.000 0.774 126 E HN 0.570 nan 8.360 nan 0.000 0.506 127 T N -1.889 112.657 114.554 -0.013 0.000 3.107 127 T HA 0.337 4.687 4.350 0.000 0.000 0.249 127 T C 0.707 175.398 174.700 -0.015 0.000 1.096 127 T CA -0.016 62.076 62.100 -0.014 0.000 1.012 127 T CB 0.237 69.098 68.868 -0.012 0.000 0.977 127 T HN 0.053 nan 8.240 nan 0.000 0.527 128 A N 3.122 125.933 122.820 -0.016 0.000 2.425 128 A HA 0.489 4.809 4.320 0.000 0.000 0.242 128 A C -0.662 176.910 177.584 -0.020 0.000 1.077 128 A CA -1.396 50.631 52.037 -0.016 0.000 0.781 128 A CB 0.347 19.338 19.000 -0.016 0.000 1.020 128 A HN 0.249 nan 8.150 nan 0.000 0.494 129 P HA -0.115 nan 4.420 nan 0.000 0.226 129 P C 1.286 178.570 177.300 -0.027 0.000 1.153 129 P CA 0.554 63.642 63.100 -0.021 0.000 0.777 129 P CB -0.048 31.642 31.700 -0.018 0.000 0.794 130 I N 1.961 122.514 120.570 -0.028 0.000 2.315 130 I HA -0.268 3.902 4.170 0.000 0.000 0.251 130 I C 2.277 178.366 176.117 -0.048 0.000 1.125 130 I CA 1.673 62.950 61.300 -0.037 0.000 1.392 130 I CB -0.614 37.365 38.000 -0.034 0.000 1.065 130 I HN -0.068 nan 8.210 nan 0.000 0.424 131 K N -0.538 119.836 120.400 -0.043 0.000 2.209 131 K HA -0.179 4.141 4.320 0.000 0.000 0.204 131 K C 1.037 177.606 176.600 -0.052 0.000 1.048 131 K CA 1.777 58.035 56.287 -0.049 0.000 0.940 131 K CB -0.504 31.974 32.500 -0.037 0.000 0.729 131 K HN 0.338 nan 8.250 nan 0.000 0.451 132 D N 0.483 120.857 120.400 -0.044 0.000 2.340 132 D HA 0.097 4.737 4.640 0.000 0.000 0.220 132 D C 1.615 177.885 176.300 -0.050 0.000 1.039 132 D CA 0.515 54.490 54.000 -0.042 0.000 0.866 132 D CB 0.248 41.029 40.800 -0.031 0.000 0.913 132 D HN 0.385 nan 8.370 nan 0.000 0.523 133 I N 0.132 120.666 120.570 -0.060 0.000 3.136 133 I HA -0.037 4.133 4.170 0.000 0.000 0.262 133 I C 1.094 177.151 176.117 -0.101 0.000 1.132 133 I CA 0.078 61.338 61.300 -0.067 0.000 1.450 133 I CB 0.220 38.186 38.000 -0.056 0.000 1.315 133 I HN -0.196 nan 8.210 nan 0.000 0.460 134 V N -0.876 118.966 119.914 -0.121 0.000 3.133 134 V HA 0.151 4.271 4.120 0.000 0.000 0.305 134 V C 0.781 176.736 176.094 -0.231 0.000 1.084 134 V CA -0.273 61.914 62.300 -0.188 0.000 1.089 134 V CB 0.642 32.356 31.823 -0.180 0.000 1.073 134 V HN 0.189 nan 8.190 nan 0.000 0.477 135 D N 0.473 120.640 120.400 -0.389 0.000 2.149 135 D HA 0.051 4.691 4.640 0.000 0.000 0.201 135 D C 0.458 176.594 176.300 -0.273 0.000 0.972 135 D CA 1.737 55.483 54.000 -0.422 0.000 0.835 135 D CB 0.753 41.007 40.800 -0.910 0.000 0.966 135 D HN 0.460 nan 8.370 nan 0.000 0.476 136 V N 0.579 120.332 119.914 -0.268 0.000 2.932 136 V HA 0.270 4.390 4.120 0.000 0.000 0.307 136 V C -1.411 174.621 176.094 -0.103 0.000 1.147 136 V CA -0.737 61.489 62.300 -0.123 0.000 0.951 136 V CB 2.504 34.301 31.823 -0.043 0.000 1.031 136 V HN -0.235 nan 8.190 nan 0.000 0.426 137 V N 7.134 127.010 119.914 -0.064 0.000 2.394 137 V HA 0.505 4.625 4.120 0.000 0.000 0.282 137 V C -0.133 175.947 176.094 -0.024 0.000 1.031 137 V CA -0.563 61.710 62.300 -0.045 0.000 0.881 137 V CB 1.530 33.330 31.823 -0.038 0.000 0.982 137 V HN 0.631 nan 8.190 nan 0.000 0.451 138 I N 7.392 127.953 120.570 -0.015 0.000 2.306 138 I HA 0.349 4.519 4.170 0.000 0.000 0.288 138 I C -2.388 173.729 176.117 -0.001 0.000 1.036 138 I CA -2.747 58.553 61.300 0.001 0.000 1.221 138 I CB 1.228 39.238 38.000 0.017 0.000 1.385 138 I HN 0.379 nan 8.210 nan 0.000 0.472 139 P HA 0.196 nan 4.420 nan 0.000 0.271 139 P C 1.003 178.301 177.300 -0.002 0.000 1.220 139 P CA -0.176 62.922 63.100 -0.004 0.000 0.768 139 P CB 1.035 32.732 31.700 -0.005 0.000 0.848 140 L N 2.727 123.947 121.223 -0.004 0.000 2.240 140 L HA 0.027 4.367 4.340 0.000 0.000 0.211 140 L C 0.992 177.858 176.870 -0.007 0.000 1.106 140 L CA 0.471 55.308 54.840 -0.006 0.000 0.793 140 L CB -0.434 41.620 42.059 -0.009 0.000 0.927 140 L HN 0.501 nan 8.230 nan 0.000 0.446 141 R N -0.816 119.680 120.500 -0.006 0.000 3.422 141 R HA -0.223 4.117 4.340 0.000 0.000 0.267 141 R C 0.952 177.248 176.300 -0.007 0.000 1.074 141 R CA 0.316 56.413 56.100 -0.006 0.000 0.718 141 R CB -2.040 28.258 30.300 -0.004 0.000 1.157 141 R HN 0.428 nan 8.270 nan 0.000 0.440 142 A N 0.409 123.224 122.820 -0.008 0.000 2.178 142 A HA 0.433 4.753 4.320 0.000 0.000 0.211 142 A C 1.322 178.900 177.584 -0.009 0.000 1.157 142 A CA 1.120 53.152 52.037 -0.008 0.000 0.780 142 A CB 0.263 19.258 19.000 -0.009 0.000 0.828 142 A HN 1.041 nan 8.150 nan 0.000 0.476 143 G N -0.447 108.348 108.800 -0.009 0.000 2.725 143 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 143 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 143 G C -0.266 174.628 174.900 -0.011 0.000 1.357 143 G CA -0.089 45.005 45.100 -0.009 0.000 0.866 143 G HN 0.673 nan 8.290 nan 0.000 0.548 144 E N 0.504 120.697 120.200 -0.011 0.000 2.376 144 E HA 0.297 4.647 4.350 0.000 0.000 0.266 144 E C 0.105 176.695 176.600 -0.016 0.000 1.009 144 E CA 0.155 56.547 56.400 -0.013 0.000 0.902 144 E CB 0.163 29.856 29.700 -0.012 0.000 0.972 144 E HN 0.372 nan 8.360 nan 0.000 0.439 145 E N 3.656 123.846 120.200 -0.017 0.000 2.028 145 E HA 0.134 4.484 4.350 0.000 0.000 0.266 145 E C 0.488 177.074 176.600 -0.023 0.000 0.962 145 E CA -0.129 56.258 56.400 -0.021 0.000 0.784 145 E CB 1.259 30.948 29.700 -0.018 0.000 1.114 145 E HN 0.579 nan 8.360 nan 0.000 0.414 146 K N 1.787 122.172 120.400 -0.025 0.000 2.313 146 K HA 0.362 4.682 4.320 0.000 0.000 0.197 146 K C 0.940 177.522 176.600 -0.029 0.000 1.061 146 K CA 0.740 57.012 56.287 -0.024 0.000 0.980 146 K CB 0.347 32.834 32.500 -0.021 0.000 0.888 146 K HN 0.458 nan 8.250 nan 0.000 0.502 147 A N 0.823 123.620 122.820 -0.037 0.000 2.366 147 A HA 0.448 4.768 4.320 0.000 0.000 0.249 147 A C 1.669 179.227 177.584 -0.043 0.000 1.084 147 A CA 0.258 52.269 52.037 -0.044 0.000 0.794 147 A CB 0.588 19.553 19.000 -0.059 0.000 1.034 147 A HN 0.929 nan 8.150 nan 0.000 0.491 148 V N -1.287 118.602 119.914 -0.041 0.000 2.535 148 V HA 0.324 4.444 4.120 0.000 0.000 0.246 148 V C 1.162 177.228 176.094 -0.046 0.000 1.045 148 V CA 1.140 63.418 62.300 -0.037 0.000 1.058 148 V CB -1.393 30.413 31.823 -0.029 0.000 0.689 148 V HN 1.207 nan 8.190 nan 0.000 0.461 149 A N 1.111 123.895 122.820 -0.060 0.000 2.276 149 A HA 0.810 5.130 4.320 0.000 0.000 0.300 149 A C 0.412 177.919 177.584 -0.128 0.000 1.235 149 A CA 0.152 52.143 52.037 -0.077 0.000 0.867 149 A CB 0.119 19.078 19.000 -0.068 0.000 1.137 149 A HN 1.089 nan 8.150 nan 0.000 0.527 150 A N 2.680 125.420 122.820 -0.133 0.000 2.440 150 A HA 0.556 4.876 4.320 0.000 0.000 0.251 150 A C 1.172 178.538 177.584 -0.364 0.000 1.089 150 A CA 0.503 52.444 52.037 -0.161 0.000 0.779 150 A CB 0.007 18.965 19.000 -0.071 0.000 1.022 150 A HN 1.485 nan 8.150 nan 0.000 0.492 151 T N -0.289 114.032 114.554 -0.388 0.000 3.451 151 T HA 0.077 4.427 4.350 0.000 0.000 0.201 151 T C 1.633 176.190 174.700 -0.239 0.000 0.965 151 T CA 0.465 62.120 62.100 -0.742 0.000 1.088 151 T CB -0.592 67.886 68.868 -0.651 0.000 1.251 151 T HN 0.638 nan 8.240 nan 0.000 0.325 152 K N 2.122 122.457 120.400 -0.108 0.000 2.113 152 K HA -0.110 4.210 4.320 0.000 0.000 0.208 152 K C 2.448 179.052 176.600 0.008 0.000 1.047 152 K CA 2.208 58.488 56.287 -0.011 0.000 0.928 152 K CB -0.712 31.779 32.500 -0.015 0.000 0.716 152 K HN 0.493 nan 8.250 nan 0.000 0.446 153 S N -0.287 115.412 115.700 -0.001 0.000 2.423 153 S HA -0.183 4.287 4.470 0.000 0.000 0.231 153 S C 2.029 176.664 174.600 0.057 0.000 1.014 153 S CA 0.464 58.675 58.200 0.018 0.000 0.965 153 S CB -0.606 62.603 63.200 0.014 0.000 0.785 153 S HN 0.506 nan 8.310 nan 0.000 0.495 154 Y N 2.207 122.489 120.300 -0.030 0.000 2.184 154 Y HA 0.175 4.725 4.550 0.000 0.000 0.290 154 Y C 2.032 177.945 175.900 0.022 0.000 1.129 154 Y CA 1.139 59.249 58.100 0.017 0.000 1.144 154 Y CB -0.455 38.050 38.460 0.074 0.000 0.995 154 Y HN 0.198 nan 8.280 nan 0.000 0.513 155 L N -0.499 120.775 121.223 0.085 0.000 2.083 155 L HA -0.235 4.105 4.340 0.000 0.000 0.209 155 L C 2.715 179.523 176.870 -0.104 0.000 1.083 155 L CA 1.201 56.033 54.840 -0.013 0.000 0.752 155 L CB -0.977 41.150 42.059 0.113 0.000 0.899 155 L HN 0.299 nan 8.230 nan 0.000 0.433 156 A N -0.478 122.305 122.820 -0.061 0.000 1.933 156 A HA -0.196 4.124 4.320 0.000 0.000 0.218 156 A C 2.358 179.885 177.584 -0.095 0.000 1.175 156 A CA 2.279 54.280 52.037 -0.060 0.000 0.628 156 A CB -0.836 18.147 19.000 -0.029 0.000 0.814 156 A HN 0.396 nan 8.150 nan 0.000 0.444 157 T N 0.604 115.068 114.554 -0.150 0.000 2.746 157 T HA -0.075 4.275 4.350 0.000 0.000 0.267 157 T C 1.777 176.353 174.700 -0.207 0.000 1.039 157 T CA 1.470 63.471 62.100 -0.165 0.000 1.142 157 T CB -0.362 68.380 68.868 -0.210 0.000 0.866 157 T HN 0.402 nan 8.240 nan 0.000 0.444 158 L N 1.576 122.576 121.223 -0.372 0.000 2.093 158 L HA -0.077 4.263 4.340 0.000 0.000 0.208 158 L C 2.960 179.710 176.870 -0.199 0.000 1.085 158 L CA 1.378 55.964 54.840 -0.424 0.000 0.755 158 L CB -0.917 40.678 42.059 -0.773 0.000 0.904 158 L HN 0.396 nan 8.230 nan 0.000 0.435 159 S N 0.518 116.133 115.700 -0.142 0.000 2.368 159 S HA -0.148 4.322 4.470 0.000 0.000 0.224 159 S C 2.242 176.832 174.600 -0.017 0.000 1.029 159 S CA 0.814 58.976 58.200 -0.064 0.000 0.988 159 S CB -0.478 62.693 63.200 -0.049 0.000 0.838 159 S HN 0.335 nan 8.310 nan 0.000 0.462 160 A N 2.237 125.049 122.820 -0.013 0.000 1.908 160 A HA 0.079 4.399 4.320 0.000 0.000 0.218 160 A C 2.362 179.995 177.584 0.082 0.000 1.181 160 A CA 1.567 53.622 52.037 0.030 0.000 0.627 160 A CB -0.986 18.028 19.000 0.023 0.000 0.818 160 A HN 0.540 nan 8.150 nan 0.000 0.445 161 L N -0.846 120.431 121.223 0.091 0.000 2.017 161 L HA -0.204 4.136 4.340 0.000 0.000 0.208 161 L C 2.610 179.564 176.870 0.141 0.000 1.073 161 L CA 1.239 56.189 54.840 0.183 0.000 0.745 161 L CB -0.571 41.607 42.059 0.198 0.000 0.894 161 L HN 0.373 nan 8.230 nan 0.000 0.432 162 L N -0.726 120.552 121.223 0.091 0.000 2.046 162 L HA -0.261 4.079 4.340 0.000 0.000 0.208 162 L C 2.737 179.647 176.870 0.066 0.000 1.077 162 L CA 1.353 56.229 54.840 0.060 0.000 0.747 162 L CB -0.446 41.635 42.059 0.037 0.000 0.896 162 L HN 0.369 nan 8.230 nan 0.000 0.432 163 Q N -0.258 119.584 119.800 0.071 0.000 2.079 163 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 163 Q C 2.302 178.381 176.000 0.131 0.000 0.974 163 Q CA 1.658 57.506 55.803 0.074 0.000 0.840 163 Q CB 0.066 28.836 28.738 0.053 0.000 0.898 163 Q HN 0.316 nan 8.270 nan 0.000 0.430 164 V N 1.121 121.144 119.914 0.181 0.000 2.287 164 V HA -0.326 3.794 4.120 0.000 0.000 0.248 164 V C 2.376 178.714 176.094 0.406 0.000 1.053 164 V CA 1.966 64.428 62.300 0.270 0.000 1.027 164 V CB -1.093 30.918 31.823 0.313 0.000 0.646 164 V HN 0.544 nan 8.190 nan 0.000 0.447 165 A N -0.212 122.852 122.820 0.406 0.000 1.902 165 A HA -0.124 4.196 4.320 0.000 0.000 0.217 165 A C 2.434 180.148 177.584 0.217 0.000 1.181 165 A CA 2.136 54.402 52.037 0.382 0.000 0.623 165 A CB -0.827 18.195 19.000 0.038 0.000 0.818 165 A HN 0.592 nan 8.150 nan 0.000 0.443 166 A N -0.361 122.537 122.820 0.131 0.000 1.908 166 A HA -0.162 4.158 4.320 0.000 0.000 0.218 166 A C 2.107 179.760 177.584 0.116 0.000 1.181 166 A CA 1.866 53.951 52.037 0.079 0.000 0.627 166 A CB -0.332 18.688 19.000 0.034 0.000 0.818 166 A HN 0.365 nan 8.150 nan 0.000 0.445 167 K N -1.504 118.991 120.400 0.159 0.000 2.062 167 K HA -0.132 4.188 4.320 0.000 0.000 0.205 167 K C 1.754 178.498 176.600 0.240 0.000 1.051 167 K CA 1.128 57.510 56.287 0.157 0.000 0.941 167 K CB -0.530 32.049 32.500 0.131 0.000 0.719 167 K HN 0.766 nan 8.250 nan 0.000 0.440 168 W N 2.647 123.992 121.300 0.075 0.000 2.380 168 W HA -0.196 4.464 4.660 0.000 0.000 0.317 168 W C 2.144 178.704 176.519 0.067 0.000 1.196 168 W CA 2.849 60.237 57.345 0.072 0.000 1.307 168 W CB -1.095 28.430 29.460 0.109 0.000 1.157 168 W HN 0.214 nan 8.180 nan 0.000 0.483 169 T N -1.189 113.403 114.554 0.064 0.000 2.904 169 T HA -0.124 4.226 4.350 0.000 0.000 0.267 169 T C 1.179 175.871 174.700 -0.013 0.000 1.059 169 T CA 1.376 63.396 62.100 -0.133 0.000 1.137 169 T CB -0.518 68.246 68.868 -0.173 0.000 0.879 169 T HN 0.441 nan 8.240 nan 0.000 0.467 170 Q N 0.580 120.406 119.800 0.044 0.000 2.480 170 Q HA -0.145 4.195 4.340 0.000 0.000 0.265 170 Q C -0.991 175.016 176.000 0.011 0.000 1.072 170 Q CA 0.239 56.064 55.803 0.037 0.000 1.018 170 Q CB -1.854 26.911 28.738 0.044 0.000 1.433 170 Q HN 0.561 nan 8.270 nan 0.000 0.513 171 N N 1.817 120.515 118.700 -0.003 0.000 2.434 171 N HA -0.031 4.709 4.740 0.000 0.000 0.268 171 N C 1.257 176.767 175.510 0.000 0.000 1.256 171 N CA 0.864 53.910 53.050 -0.006 0.000 0.914 171 N CB 0.708 39.187 38.487 -0.014 0.000 1.088 171 N HN 0.429 nan 8.380 nan 0.000 0.478 172 E N 0.807 121.011 120.200 0.007 0.000 2.118 172 E HA -0.230 4.120 4.350 0.000 0.000 0.195 172 E C 1.343 177.946 176.600 0.006 0.000 0.992 172 E CA 1.288 57.693 56.400 0.007 0.000 0.804 172 E CB -0.108 29.599 29.700 0.011 0.000 0.741 172 E HN 0.417 nan 8.360 nan 0.000 0.458 173 S N 0.369 116.087 115.700 0.030 0.000 2.368 173 S HA -0.133 4.337 4.470 0.000 0.000 0.225 173 S C 1.947 176.516 174.600 -0.052 0.000 1.030 173 S CA 0.950 59.197 58.200 0.080 0.000 0.999 173 S CB -0.255 63.049 63.200 0.174 0.000 0.844 173 S HN 0.338 nan 8.310 nan 0.000 0.459 174 L N 1.549 122.732 121.223 -0.066 0.000 2.093 174 L HA 0.090 4.430 4.340 0.000 0.000 0.208 174 L C 2.302 179.081 176.870 -0.153 0.000 1.085 174 L CA 1.382 56.129 54.840 -0.155 0.000 0.755 174 L CB -0.621 41.399 42.059 -0.065 0.000 0.904 174 L HN 0.213 nan 8.230 nan 0.000 0.435 175 V N -0.485 119.382 119.914 -0.079 0.000 2.343 175 V HA -0.297 3.823 4.120 0.000 0.000 0.247 175 V C 2.774 178.821 176.094 -0.078 0.000 1.051 175 V CA 1.867 64.135 62.300 -0.054 0.000 1.036 175 V CB -0.814 30.998 31.823 -0.018 0.000 0.654 175 V HN 0.634 nan 8.190 nan 0.000 0.451 176 E N 0.032 120.178 120.200 -0.090 0.000 2.110 176 E HA -0.211 4.139 4.350 0.000 0.000 0.193 176 E C 2.286 178.796 176.600 -0.150 0.000 0.988 176 E CA 1.430 57.780 56.400 -0.083 0.000 0.804 176 E CB -0.512 29.167 29.700 -0.034 0.000 0.745 176 E HN 0.728 nan 8.360 nan 0.000 0.458 177 A N 0.272 122.888 122.820 -0.339 0.000 1.883 177 A HA -0.098 4.222 4.320 0.000 0.000 0.217 177 A C 2.625 180.092 177.584 -0.196 0.000 1.186 177 A CA 1.892 53.670 52.037 -0.432 0.000 0.624 177 A CB -0.977 17.494 19.000 -0.882 0.000 0.822 177 A HN 0.433 nan 8.150 nan 0.000 0.444 178 V N 1.084 120.906 119.914 -0.153 0.000 2.343 178 V HA -0.262 3.858 4.120 0.000 0.000 0.247 178 V C 2.229 178.291 176.094 -0.053 0.000 1.051 178 V CA 2.131 64.384 62.300 -0.079 0.000 1.036 178 V CB -1.027 30.767 31.823 -0.049 0.000 0.654 178 V HN 0.558 nan 8.190 nan 0.000 0.451 179 N N 0.850 119.519 118.700 -0.052 0.000 2.223 179 N HA -0.127 4.613 4.740 0.000 0.000 0.185 179 N C 1.999 177.492 175.510 -0.028 0.000 1.016 179 N CA 1.783 54.814 53.050 -0.032 0.000 0.863 179 N CB -0.374 38.097 38.487 -0.026 0.000 0.983 179 N HN 0.668 nan 8.380 nan 0.000 0.429 180 S N -0.151 115.526 115.700 -0.037 0.000 2.528 180 S HA 0.074 4.544 4.470 0.000 0.000 0.219 180 S C 1.814 176.404 174.600 -0.017 0.000 0.985 180 S CA -0.211 57.976 58.200 -0.021 0.000 0.914 180 S CB -0.197 62.995 63.200 -0.014 0.000 0.776 180 S HN 0.138 nan 8.310 nan 0.000 0.526 181 L N 3.115 124.322 121.223 -0.027 0.000 1.990 181 L HA 0.076 4.416 4.340 0.000 0.000 0.213 181 L C -1.088 175.777 176.870 -0.009 0.000 1.072 181 L CA 2.050 56.878 54.840 -0.021 0.000 0.755 181 L CB -1.560 40.481 42.059 -0.030 0.000 0.889 181 L HN 0.146 nan 8.230 nan 0.000 0.432 182 P HA -0.217 nan 4.420 nan 0.000 0.215 182 P C 1.766 179.068 177.300 0.003 0.000 1.153 182 P CA 1.651 64.751 63.100 -0.001 0.000 0.853 182 P CB -0.170 31.529 31.700 -0.002 0.000 0.788 183 Q N -0.519 119.282 119.800 0.002 0.000 2.123 183 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 183 Q C 2.208 178.212 176.000 0.007 0.000 0.966 183 Q CA 1.507 57.313 55.803 0.004 0.000 0.845 183 Q CB -1.464 27.276 28.738 0.003 0.000 0.907 183 Q HN 0.289 nan 8.270 nan 0.000 0.439 184 A N 0.530 123.354 122.820 0.007 0.000 1.930 184 A HA 0.019 4.339 4.320 0.000 0.000 0.217 184 A C 2.230 179.822 177.584 0.014 0.000 1.175 184 A CA 1.535 53.579 52.037 0.011 0.000 0.627 184 A CB -0.599 18.408 19.000 0.012 0.000 0.815 184 A HN 0.587 nan 8.150 nan 0.000 0.443 185 L N -1.192 120.039 121.223 0.014 0.000 2.056 185 L HA -0.214 4.126 4.340 0.000 0.000 0.207 185 L C 2.846 179.730 176.870 0.023 0.000 1.078 185 L CA 1.681 56.533 54.840 0.022 0.000 0.749 185 L CB -0.508 41.565 42.059 0.023 0.000 0.901 185 L HN 0.444 nan 8.230 nan 0.000 0.433 186 Q N 0.416 120.226 119.800 0.018 0.000 2.084 186 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 186 Q C 2.229 178.239 176.000 0.017 0.000 0.978 186 Q CA 2.035 57.848 55.803 0.017 0.000 0.844 186 Q CB -0.279 28.466 28.738 0.012 0.000 0.898 186 Q HN 0.417 nan 8.270 nan 0.000 0.426 187 A N 0.342 123.171 122.820 0.015 0.000 1.908 187 A HA -0.147 4.173 4.320 0.000 0.000 0.218 187 A C 2.296 179.891 177.584 0.019 0.000 1.181 187 A CA 2.129 54.175 52.037 0.015 0.000 0.627 187 A CB -1.263 17.744 19.000 0.012 0.000 0.818 187 A HN 0.531 nan 8.150 nan 0.000 0.445 188 A N -0.696 122.137 122.820 0.023 0.000 1.902 188 A HA -0.003 4.317 4.320 0.000 0.000 0.217 188 A C 2.238 179.840 177.584 0.030 0.000 1.181 188 A CA 1.797 53.851 52.037 0.028 0.000 0.623 188 A CB -0.958 18.061 19.000 0.031 0.000 0.818 188 A HN 0.417 nan 8.150 nan 0.000 0.443 189 V N 0.823 120.755 119.914 0.030 0.000 2.343 189 V HA -0.229 3.891 4.120 0.000 0.000 0.247 189 V C 1.852 177.959 176.094 0.022 0.000 1.051 189 V CA 2.293 64.611 62.300 0.029 0.000 1.036 189 V CB -0.769 31.071 31.823 0.028 0.000 0.654 189 V HN 0.513 nan 8.190 nan 0.000 0.451 190 D N 0.186 120.597 120.400 0.019 0.000 2.348 190 D HA 0.119 4.759 4.640 0.000 0.000 0.216 190 D C 0.976 177.286 176.300 0.016 0.000 0.970 190 D CA 0.846 54.855 54.000 0.015 0.000 0.889 190 D CB -0.177 40.630 40.800 0.013 0.000 0.912 190 D HN 0.499 nan 8.370 nan 0.000 0.524 191 A N 0.548 123.380 122.820 0.020 0.000 2.327 191 A HA 0.226 4.546 4.320 0.000 0.000 0.255 191 A C 0.470 178.068 177.584 0.023 0.000 1.099 191 A CA -0.303 51.748 52.037 0.022 0.000 0.801 191 A CB 0.436 19.452 19.000 0.027 0.000 1.062 191 A HN -0.069 nan 8.150 nan 0.000 0.496 192 E N 0.190 120.405 120.200 0.025 0.000 2.383 192 E HA 0.388 4.738 4.350 0.000 0.000 0.264 192 E C -2.354 174.266 176.600 0.034 0.000 1.050 192 E CA -1.365 55.051 56.400 0.026 0.000 0.896 192 E CB 0.221 29.937 29.700 0.027 0.000 0.982 192 E HN 0.333 nan 8.360 nan 0.000 0.424 193 P HA -0.032 nan 4.420 nan 0.000 0.265 193 P C -0.086 177.244 177.300 0.051 0.000 1.187 193 P CA 0.137 63.257 63.100 0.034 0.000 0.766 193 P CB 0.629 32.343 31.700 0.024 0.000 0.820 194 Q N 1.018 120.856 119.800 0.063 0.000 2.349 194 Q HA 0.140 4.480 4.340 0.000 0.000 0.209 194 Q C 0.158 176.205 176.000 0.078 0.000 0.920 194 Q CA 0.518 56.370 55.803 0.081 0.000 0.901 194 Q CB 0.203 28.996 28.738 0.092 0.000 1.021 194 Q HN 0.308 nan 8.270 nan 0.000 0.519 195 L N 1.073 122.341 121.223 0.075 0.000 2.341 195 L HA 0.411 4.751 4.340 0.000 0.000 0.278 195 L C -1.063 175.831 176.870 0.040 0.000 1.005 195 L CA -0.248 54.635 54.840 0.071 0.000 0.818 195 L CB 1.435 43.566 42.059 0.120 0.000 1.259 195 L HN -0.123 nan 8.230 nan 0.000 0.418 196 R N 3.320 123.840 120.500 0.034 0.000 2.686 196 R HA 0.650 4.990 4.340 0.000 0.000 0.286 196 R C 0.672 176.982 176.300 0.016 0.000 0.969 196 R CA -0.217 55.895 56.100 0.020 0.000 0.898 196 R CB 1.709 32.023 30.300 0.022 0.000 1.183 196 R HN 0.796 nan 8.270 nan 0.000 0.456 197 A N 2.011 124.836 122.820 0.007 0.000 1.917 197 A HA -0.155 4.165 4.320 0.000 0.000 0.219 197 A C 2.063 179.652 177.584 0.008 0.000 1.182 197 A CA 2.140 54.180 52.037 0.005 0.000 0.633 197 A CB -1.153 17.846 19.000 -0.001 0.000 0.819 197 A HN 0.953 nan 8.150 nan 0.000 0.448 198 G N -0.825 107.981 108.800 0.010 0.000 2.503 198 G HA2 -0.238 3.722 3.960 0.000 0.000 0.221 198 G HA3 -0.238 3.722 3.960 0.000 0.000 0.221 198 G C 1.771 176.678 174.900 0.011 0.000 1.131 198 G CA 1.383 46.489 45.100 0.010 0.000 0.756 198 G HN 0.499 nan 8.290 nan 0.000 0.572 199 S N -0.166 115.542 115.700 0.014 0.000 2.423 199 S HA 0.088 4.558 4.470 0.000 0.000 0.231 199 S C 2.098 176.703 174.600 0.009 0.000 1.014 199 S CA 0.591 58.798 58.200 0.011 0.000 0.965 199 S CB -0.074 63.133 63.200 0.012 0.000 0.785 199 S HN 0.350 nan 8.310 nan 0.000 0.495 200 L N 0.487 121.716 121.223 0.011 0.000 2.463 200 L HA 0.112 4.452 4.340 0.000 0.000 0.219 200 L C 0.450 177.325 176.870 0.008 0.000 1.088 200 L CA 0.113 54.959 54.840 0.011 0.000 0.849 200 L CB -0.496 41.572 42.059 0.015 0.000 1.012 200 L HN 0.081 nan 8.230 nan 0.000 0.468 201 T N 1.320 115.878 114.554 0.007 0.000 2.849 201 T HA 0.133 4.483 4.350 0.000 0.000 0.289 201 T C 0.847 175.552 174.700 0.008 0.000 1.010 201 T CA 1.190 63.293 62.100 0.006 0.000 1.161 201 T CB 0.097 68.969 68.868 0.006 0.000 0.989 201 T HN 0.594 nan 8.240 nan 0.000 0.523 202 D N 0.119 120.524 120.400 0.008 0.000 2.981 202 D HA -0.144 4.496 4.640 0.000 0.000 0.203 202 D C 0.166 176.476 176.300 0.015 0.000 1.049 202 D CA 0.628 54.634 54.000 0.011 0.000 1.003 202 D CB -1.917 nan 40.800 nan 0.000 1.085 202 D HN 0.596 nan 8.370 nan 0.000 0.432 203 V N -0.488 119.435 119.914 0.014 0.000 2.370 203 V HA 0.777 4.897 4.120 0.000 0.000 0.279 203 V C 1.485 177.592 176.094 0.022 0.000 1.029 203 V CA 0.728 63.041 62.300 0.021 0.000 0.870 203 V CB 0.893 32.727 31.823 0.019 0.000 0.984 203 V HN 0.869 nan 8.190 nan 0.000 0.451 204 K N 3.650 124.075 120.400 0.041 0.000 2.329 204 K HA 0.299 4.619 4.320 0.000 0.000 0.198 204 K C 0.682 177.348 176.600 0.110 0.000 1.085 204 K CA 0.429 56.747 56.287 0.051 0.000 0.961 204 K CB 0.136 32.681 32.500 0.074 0.000 0.971 204 K HN 0.623 nan 8.250 nan 0.000 0.502 205 N N 0.287 119.058 118.700 0.118 0.000 2.372 205 N HA 0.554 5.294 4.740 0.000 0.000 0.291 205 N C -1.874 173.692 175.510 0.093 0.000 1.024 205 N CA -0.515 52.617 53.050 0.138 0.000 0.873 205 N CB 1.851 40.413 38.487 0.125 0.000 1.206 205 N HN 0.196 nan 8.380 nan 0.000 0.486 206 L N 2.284 123.561 121.223 0.091 0.000 2.455 206 L HA 0.477 4.817 4.340 0.000 0.000 0.264 206 L C -1.337 175.564 176.870 0.051 0.000 0.968 206 L CA -0.707 54.164 54.840 0.052 0.000 0.827 206 L CB 2.045 44.121 42.059 0.028 0.000 1.317 206 L HN 0.178 nan 8.230 nan 0.000 0.407 207 V N 5.061 124.990 119.914 0.025 0.000 2.435 207 V HA 0.551 4.671 4.120 0.000 0.000 0.290 207 V C -0.525 175.522 176.094 -0.077 0.000 1.030 207 V CA -0.649 61.658 62.300 0.011 0.000 0.881 207 V CB 1.941 33.744 31.823 -0.033 0.000 0.983 207 V HN 0.512 nan 8.190 nan 0.000 0.445 208 V N 6.977 126.836 119.914 -0.091 0.000 2.347 208 V HA 0.460 4.580 4.120 0.000 0.000 0.280 208 V C -0.150 175.891 176.094 -0.089 0.000 1.021 208 V CA -0.407 61.821 62.300 -0.120 0.000 0.847 208 V CB 1.267 32.990 31.823 -0.165 0.000 0.990 208 V HN 0.594 nan 8.190 nan 0.000 0.444 209 L N 4.671 125.856 121.223 -0.065 0.000 2.317 209 L HA 0.961 5.301 4.340 0.000 0.000 0.281 209 L C 0.588 177.520 176.870 0.103 0.000 1.024 209 L CA -0.150 54.707 54.840 0.029 0.000 0.810 209 L CB 1.857 43.916 42.059 -0.000 0.000 1.240 209 L HN 0.779 nan 8.230 nan 0.000 0.427 210 G N 1.619 110.475 108.800 0.093 0.000 2.649 210 G HA2 0.713 4.673 3.960 0.000 0.000 0.290 210 G HA3 0.713 4.673 3.960 0.000 0.000 0.290 210 G C -2.090 172.770 174.900 -0.067 0.000 1.426 210 G CA -0.623 44.392 45.100 -0.141 0.000 0.794 210 G HN 0.408 nan 8.290 nan 0.000 0.483 211 R N -0.823 119.538 120.500 -0.232 0.000 2.673 211 R HA 0.666 5.006 4.340 0.000 0.000 0.281 211 R C 0.847 177.056 176.300 -0.153 0.000 0.991 211 R CA 1.132 57.172 56.100 -0.101 0.000 0.896 211 R CB 1.441 31.712 30.300 -0.048 0.000 1.201 211 R HN 2.056 nan 8.270 nan 0.000 0.457 212 G N 2.764 111.434 108.800 -0.217 0.000 2.591 212 G HA2 -0.412 3.548 3.960 0.000 0.000 0.298 212 G HA3 -0.412 3.548 3.960 0.000 0.000 0.298 212 G C 0.638 174.926 174.900 -1.020 0.000 1.195 212 G CA 0.609 45.340 45.100 -0.615 0.000 0.989 212 G HN 0.534 nan 8.290 nan 0.000 0.551 213 F N 2.241 121.767 119.950 -0.707 0.000 2.202 213 F HA 0.032 4.559 4.527 0.000 0.000 0.301 213 F C 3.000 178.656 175.800 -0.240 0.000 1.082 213 F CA 2.286 60.005 58.000 -0.468 0.000 1.313 213 F CB -0.711 38.139 39.000 -0.250 0.000 1.024 213 F HN 0.543 nan 8.300 nan 0.000 0.495 214 G N -1.467 107.302 108.800 -0.052 0.000 2.422 214 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 214 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 214 G C 1.542 176.384 174.900 -0.096 0.000 1.146 214 G CA 0.889 45.931 45.100 -0.096 0.000 0.769 214 G HN 0.426 nan 8.290 nan 0.000 0.547 215 Y N 2.015 122.186 120.300 -0.215 0.000 2.163 215 Y HA 0.061 4.611 4.550 0.000 0.000 0.288 215 Y C 2.880 178.726 175.900 -0.089 0.000 1.136 215 Y CA 1.219 59.234 58.100 -0.142 0.000 1.147 215 Y CB -0.566 37.836 38.460 -0.096 0.000 0.987 215 Y HN 0.242 nan 8.280 nan 0.000 0.509 216 A N -0.211 122.514 122.820 -0.158 0.000 1.892 216 A HA -0.216 4.104 4.320 0.000 0.000 0.218 216 A C 2.385 179.912 177.584 -0.095 0.000 1.188 216 A CA 2.440 54.436 52.037 -0.068 0.000 0.631 216 A CB -1.468 17.662 19.000 0.217 0.000 0.822 216 A HN 0.363 nan 8.150 nan 0.000 0.447 217 V N -0.095 119.802 119.914 -0.029 0.000 2.332 217 V HA -0.249 3.871 4.120 0.000 0.000 0.248 217 V C 2.797 178.741 176.094 -0.251 0.000 1.055 217 V CA 2.381 64.634 62.300 -0.078 0.000 1.038 217 V CB -0.812 30.978 31.823 -0.056 0.000 0.651 217 V HN 0.585 nan 8.190 nan 0.000 0.450 218 S N -0.734 114.797 115.700 -0.281 0.000 2.383 218 S HA -0.220 4.250 4.470 0.000 0.000 0.229 218 S C 1.960 176.317 174.600 -0.406 0.000 1.030 218 S CA 1.400 59.405 58.200 -0.325 0.000 1.002 218 S CB -0.264 62.789 63.200 -0.244 0.000 0.829 218 S HN 0.594 nan 8.310 nan 0.000 0.467 219 K N 0.731 120.816 120.400 -0.525 0.000 2.057 219 K HA -0.132 4.188 4.320 0.000 0.000 0.207 219 K C 2.247 178.406 176.600 -0.736 0.000 1.049 219 K CA 1.382 57.267 56.287 -0.670 0.000 0.931 219 K CB -0.165 31.822 32.500 -0.855 0.000 0.714 219 K HN 0.244 nan 8.250 nan 0.000 0.440 220 E N 1.558 121.377 120.200 -0.636 0.000 2.106 220 E HA -0.105 4.245 4.350 0.000 0.000 0.192 220 E C 1.767 178.237 176.600 -0.218 0.000 0.984 220 E CA 1.001 57.186 56.400 -0.359 0.000 0.806 220 E CB -0.134 29.380 29.700 -0.311 0.000 0.750 220 E HN 0.232 nan 8.360 nan 0.000 0.458 221 I N 0.357 120.706 120.570 -0.369 0.000 2.252 221 I HA -0.242 3.928 4.170 0.000 0.000 0.245 221 I C 2.368 178.352 176.117 -0.222 0.000 1.102 221 I CA 1.014 62.004 61.300 -0.517 0.000 1.385 221 I CB -0.455 37.038 38.000 -0.844 0.000 1.064 221 I HN 0.213 nan 8.210 nan 0.000 0.414 222 A N 0.745 123.436 122.820 -0.214 0.000 1.940 222 A HA -0.231 4.089 4.320 0.000 0.000 0.219 222 A C 2.247 179.813 177.584 -0.030 0.000 1.176 222 A CA 1.566 53.531 52.037 -0.120 0.000 0.631 222 A CB -0.763 18.136 19.000 -0.168 0.000 0.814 222 A HN 0.395 nan 8.150 nan 0.000 0.446 223 L N -0.451 120.764 121.223 -0.012 0.000 2.017 223 L HA -0.121 4.220 4.340 0.000 0.000 0.208 223 L C 2.073 178.994 176.870 0.085 0.000 1.073 223 L CA 2.101 56.981 54.840 0.066 0.000 0.745 223 L CB -0.453 41.702 42.059 0.159 0.000 0.894 223 L HN 0.150 nan 8.230 nan 0.000 0.432 224 K N -0.307 120.178 120.400 0.140 0.000 2.148 224 K HA -0.060 4.260 4.320 0.000 0.000 0.204 224 K C 2.201 178.903 176.600 0.170 0.000 1.050 224 K CA 1.368 57.775 56.287 0.199 0.000 0.942 224 K CB -0.571 32.175 32.500 0.410 0.000 0.724 224 K HN 0.391 nan 8.250 nan 0.000 0.446 225 L N 0.893 122.226 121.223 0.184 0.000 2.093 225 L HA -0.172 4.168 4.340 0.000 0.000 0.208 225 L C 2.421 179.324 176.870 0.056 0.000 1.085 225 L CA 1.337 56.254 54.840 0.128 0.000 0.755 225 L CB -0.266 41.859 42.059 0.111 0.000 0.904 225 L HN 0.155 nan 8.230 nan 0.000 0.435 226 K N -0.139 120.289 120.400 0.047 0.000 2.025 226 K HA -0.153 4.167 4.320 0.000 0.000 0.207 226 K C 2.015 178.625 176.600 0.016 0.000 1.049 226 K CA 1.270 57.572 56.287 0.025 0.000 0.933 226 K CB -0.072 32.452 32.500 0.040 0.000 0.714 226 K HN 0.327 nan 8.250 nan 0.000 0.438 227 E N 0.336 120.554 120.200 0.029 0.000 2.031 227 E HA -0.175 4.175 4.350 0.000 0.000 0.193 227 E C 2.007 178.610 176.600 0.004 0.000 0.994 227 E CA 1.849 58.259 56.400 0.016 0.000 0.800 227 E CB 0.073 29.785 29.700 0.020 0.000 0.752 227 E HN 0.243 nan 8.360 nan 0.000 0.447 228 V N -2.674 117.246 119.914 0.010 0.000 3.565 228 V HA 0.092 4.212 4.120 0.000 0.000 0.260 228 V C 1.567 177.653 176.094 -0.014 0.000 1.231 228 V CA 0.289 62.584 62.300 -0.008 0.000 1.100 228 V CB 0.328 32.139 31.823 -0.019 0.000 0.807 228 V HN 0.238 nan 8.190 nan 0.000 0.454 229 C N 0.745 120.041 119.300 -0.006 0.000 3.183 229 C HA 0.774 5.234 4.460 0.000 0.000 0.285 229 C C 1.710 176.681 174.990 -0.032 0.000 1.313 229 C CA -0.022 58.988 59.018 -0.014 0.000 1.711 229 C CB -0.498 27.243 27.740 0.001 0.000 2.135 229 C HN 1.080 nan 8.230 nan 0.000 0.651 230 A N 0.776 123.571 122.820 -0.042 0.000 2.822 230 A HA -0.228 4.092 4.320 0.000 0.000 0.287 230 A C -0.050 177.452 177.584 -0.138 0.000 1.479 230 A CA 0.797 52.783 52.037 -0.085 0.000 0.779 230 A CB -2.269 16.685 19.000 -0.076 0.000 1.022 230 A HN 0.666 nan 8.150 nan 0.000 0.532 231 I N 1.128 121.640 120.570 -0.097 0.000 2.354 231 I HA 0.293 4.463 4.170 0.000 0.000 0.292 231 I C 0.520 176.592 176.117 -0.076 0.000 0.989 231 I CA -0.759 60.484 61.300 -0.094 0.000 1.188 231 I CB 1.005 38.996 38.000 -0.015 0.000 1.342 231 I HN 0.299 nan 8.210 nan 0.000 0.457 232 H N 6.099 125.184 119.070 0.024 0.000 3.215 232 H HA 0.324 4.881 4.556 0.000 0.000 0.253 232 H C -0.073 175.268 175.328 0.022 0.000 1.102 232 H CA -0.113 55.950 56.048 0.025 0.000 1.482 232 H CB 0.200 29.982 29.762 0.033 0.000 1.542 232 H HN 0.613 nan 8.280 nan 0.000 0.498 233 A N 3.639 126.525 122.820 0.110 0.000 2.365 233 A HA 0.538 4.858 4.320 0.000 0.000 0.318 233 A C -0.207 177.375 177.584 -0.003 0.000 1.091 233 A CA -0.722 51.341 52.037 0.043 0.000 0.763 233 A CB 1.934 20.941 19.000 0.011 0.000 1.248 233 A HN 0.712 nan 8.150 nan 0.000 0.442 234 E N 1.015 121.181 120.200 -0.057 0.000 2.308 234 E HA 0.616 4.967 4.350 0.000 0.000 0.275 234 E C -0.835 175.543 176.600 -0.371 0.000 0.890 234 E CA -0.707 55.570 56.400 -0.204 0.000 0.754 234 E CB 1.966 31.565 29.700 -0.168 0.000 1.207 234 E HN 0.970 nan 8.360 nan 0.000 0.426 235 A N 3.811 126.342 122.820 -0.482 0.000 2.290 235 A HA 0.703 5.023 4.320 0.000 0.000 0.310 235 A C -1.309 175.935 177.584 -0.566 0.000 1.202 235 A CA -0.234 51.554 52.037 -0.414 0.000 0.837 235 A CB 0.081 18.865 19.000 -0.360 0.000 1.139 235 A HN 0.470 nan 8.150 nan 0.000 0.509 236 F N 0.319 120.331 119.950 0.103 0.000 2.603 236 F HA 0.524 5.051 4.527 0.000 0.000 0.317 236 F C 0.820 176.770 175.800 0.249 0.000 1.066 236 F CA -0.557 57.578 58.000 0.225 0.000 0.941 236 F CB 2.023 41.115 39.000 0.153 0.000 1.291 236 F HN 0.492 nan 8.300 nan 0.000 0.472 237 S N 0.330 116.230 115.700 0.334 0.000 2.533 237 S HA 0.111 4.581 4.470 0.000 0.000 0.282 237 S C 1.172 175.884 174.600 0.186 0.000 1.304 237 S CA 0.068 58.319 58.200 0.084 0.000 1.063 237 S CB 0.506 63.606 63.200 -0.166 0.000 0.881 237 S HN 0.770 nan 8.310 nan 0.000 0.493 238 S N 4.452 120.261 115.700 0.181 0.000 2.447 238 S HA -0.025 4.445 4.470 0.000 0.000 0.233 238 S C 1.858 176.549 174.600 0.152 0.000 1.006 238 S CA 0.601 58.916 58.200 0.192 0.000 0.957 238 S CB -0.511 62.847 63.200 0.264 0.000 0.773 238 S HN 0.880 nan 8.310 nan 0.000 0.507 239 A N 1.960 124.842 122.820 0.104 0.000 1.929 239 A HA 0.043 4.363 4.320 0.000 0.000 0.216 239 A C 2.214 179.831 177.584 0.056 0.000 1.176 239 A CA 1.024 53.098 52.037 0.061 0.000 0.628 239 A CB -0.262 18.755 19.000 0.028 0.000 0.816 239 A HN 0.463 nan 8.150 nan 0.000 0.444 240 E N -1.182 119.060 120.200 0.069 0.000 2.400 240 E HA 0.025 4.375 4.350 0.000 0.000 0.195 240 E C 0.605 177.245 176.600 0.067 0.000 1.012 240 E CA 0.006 56.437 56.400 0.052 0.000 0.875 240 E CB -0.234 29.494 29.700 0.047 0.000 0.859 240 E HN 0.592 nan 8.360 nan 0.000 0.498 241 F N 2.577 122.493 119.950 -0.057 0.000 2.697 241 F HA 0.050 4.577 4.527 0.000 0.000 0.298 241 F C 0.581 176.315 175.800 -0.110 0.000 1.308 241 F CA -0.082 57.835 58.000 -0.138 0.000 1.447 241 F CB -0.844 38.099 39.000 -0.095 0.000 1.082 241 F HN -0.107 nan 8.300 nan 0.000 0.517 255 I N 4.006 124.545 120.570 -0.051 0.000 2.465 255 I HA 0.496 4.666 4.170 0.000 0.000 0.291 255 I C -0.864 175.179 176.117 -0.124 0.000 1.014 255 I CA -0.978 60.264 61.300 -0.097 0.000 1.093 255 I CB 1.885 39.815 38.000 -0.117 0.000 1.267 255 I HN 0.427 nan 8.210 nan 0.000 0.431 256 L N 6.143 127.296 121.223 -0.117 0.000 2.265 256 L HA 0.393 4.733 4.340 0.000 0.000 0.289 256 L C -0.494 176.308 176.870 -0.113 0.000 1.033 256 L CA -0.056 54.711 54.840 -0.122 0.000 0.814 256 L CB 0.983 42.982 42.059 -0.100 0.000 1.203 256 L HN 0.455 nan 8.230 nan 0.000 0.423 257 D N 4.319 124.648 120.400 -0.117 0.000 2.347 257 D HA 0.181 4.821 4.640 0.000 0.000 0.235 257 D C -0.807 175.502 176.300 0.016 0.000 1.149 257 D CA -0.207 53.790 54.000 -0.006 0.000 0.850 257 D CB 0.999 41.809 40.800 0.016 0.000 1.061 257 D HN 0.274 nan 8.370 nan 0.000 0.487 258 V N 5.239 125.166 119.914 0.021 0.000 2.356 258 V HA 0.083 4.204 4.120 0.000 0.000 0.258 258 V C 0.401 176.488 176.094 -0.012 0.000 1.065 258 V CA -0.772 61.497 62.300 -0.052 0.000 0.935 258 V CB 0.522 32.262 31.823 -0.138 0.000 1.061 258 V HN 0.736 nan 8.190 nan 0.000 0.484 259 C N 8.146 127.482 119.300 0.060 0.000 2.125 259 C HA 0.470 4.931 4.460 0.000 0.000 0.355 259 C C 0.124 175.219 174.990 0.174 0.000 1.047 259 C CA -0.824 58.299 59.018 0.175 0.000 1.501 259 C CB -1.568 26.311 27.740 0.232 0.000 1.783 259 C HN 0.651 nan 8.230 nan 0.000 0.455 260 I N 4.954 125.585 120.570 0.101 0.000 2.395 260 I HA 0.291 4.461 4.170 0.000 0.000 0.289 260 I C 0.937 177.180 176.117 0.210 0.000 1.023 260 I CA 0.078 61.443 61.300 0.108 0.000 1.350 260 I CB 0.745 38.768 38.000 0.039 0.000 1.409 260 I HN 0.522 nan 8.210 nan 0.000 0.507 261 R N 4.803 125.380 120.500 0.128 0.000 3.657 261 R HA 0.143 4.483 4.340 0.000 0.000 0.220 261 R C -0.467 175.823 176.300 -0.017 0.000 1.548 261 R CA -0.336 55.774 56.100 0.016 0.000 1.465 261 R CB -0.164 30.048 30.300 -0.145 0.000 1.330 261 R HN 0.641 nan 8.270 nan 0.000 0.707 262 D N -1.307 119.129 120.400 0.060 0.000 2.808 262 D HA 0.059 4.699 4.640 0.000 0.000 0.249 262 D C 0.480 176.825 176.300 0.074 0.000 1.151 262 D CA -0.758 53.258 54.000 0.027 0.000 1.089 262 D CB 0.105 40.924 40.800 0.032 0.000 1.295 262 D HN -0.127 nan 8.370 nan 0.000 0.631 263 E N -0.472 119.770 120.200 0.070 0.000 2.265 263 E HA -0.096 4.254 4.350 0.000 0.000 0.196 263 E C 1.699 178.363 176.600 0.106 0.000 0.996 263 E CA 1.584 58.031 56.400 0.078 0.000 0.832 263 E CB -0.286 29.454 29.700 0.067 0.000 0.756 263 E HN 0.453 nan 8.360 nan 0.000 0.491 264 S N -0.708 115.061 115.700 0.115 0.000 2.527 264 S HA -0.094 4.376 4.470 0.000 0.000 0.222 264 S C 1.834 176.531 174.600 0.162 0.000 0.985 264 S CA -0.085 58.178 58.200 0.106 0.000 0.921 264 S CB -0.359 62.871 63.200 0.050 0.000 0.772 264 S HN 0.418 nan 8.310 nan 0.000 0.529 265 Y N 2.779 123.120 120.300 0.069 0.000 2.128 265 Y HA -0.014 4.536 4.550 0.000 0.000 0.284 265 Y C 2.356 178.319 175.900 0.106 0.000 1.154 265 Y CA 1.520 59.680 58.100 0.100 0.000 1.149 265 Y CB -0.986 37.512 38.460 0.063 0.000 0.976 265 Y HN 0.312 nan 8.280 nan 0.000 0.505 266 G N -0.719 108.194 108.800 0.189 0.000 2.433 266 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 266 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 266 G C 1.835 176.733 174.900 -0.003 0.000 1.186 266 G CA 1.451 46.601 45.100 0.083 0.000 0.779 266 G HN 0.539 nan 8.290 nan 0.000 0.543 267 S N 0.046 115.768 115.700 0.037 0.000 2.383 267 S HA -0.171 4.299 4.470 0.000 0.000 0.227 267 S C 2.091 176.702 174.600 0.018 0.000 1.026 267 S CA 1.701 59.917 58.200 0.027 0.000 0.981 267 S CB -0.643 62.585 63.200 0.047 0.000 0.818 267 S HN 0.568 nan 8.310 nan 0.000 0.472 268 H N 1.607 120.636 119.070 -0.068 0.000 2.293 268 H HA 0.060 4.616 4.556 0.000 0.000 0.300 268 H C 1.990 177.243 175.328 -0.124 0.000 1.082 268 H CA 1.940 57.941 56.048 -0.079 0.000 1.308 268 H CB -0.841 28.879 29.762 -0.070 0.000 1.375 268 H HN 0.178 nan 8.280 nan 0.000 0.495 269 V N 0.740 120.437 119.914 -0.362 0.000 2.317 269 V HA -0.297 3.823 4.120 0.000 0.000 0.251 269 V C 2.501 178.450 176.094 -0.242 0.000 1.065 269 V CA 2.421 64.482 62.300 -0.398 0.000 1.049 269 V CB -0.582 30.924 31.823 -0.529 0.000 0.651 269 V HN 0.515 nan 8.190 nan 0.000 0.450 270 E N -0.517 119.585 120.200 -0.163 0.000 2.106 270 E HA -0.200 4.150 4.350 0.000 0.000 0.192 270 E C 2.215 178.763 176.600 -0.086 0.000 0.984 270 E CA 1.202 57.546 56.400 -0.093 0.000 0.806 270 E CB -0.233 29.436 29.700 -0.052 0.000 0.750 270 E HN 0.523 nan 8.360 nan 0.000 0.458 271 Q N -0.016 119.720 119.800 -0.105 0.000 2.079 271 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 271 Q C 2.151 178.091 176.000 -0.099 0.000 0.974 271 Q CA 0.934 56.693 55.803 -0.073 0.000 0.840 271 Q CB -0.255 28.462 28.738 -0.034 0.000 0.898 271 Q HN 0.386 nan 8.270 nan 0.000 0.430 272 I N 0.673 121.116 120.570 -0.212 0.000 2.286 272 I HA -0.196 3.974 4.170 0.000 0.000 0.248 272 I C 2.204 178.286 176.117 -0.058 0.000 1.115 272 I CA 1.177 62.384 61.300 -0.154 0.000 1.392 272 I CB -1.480 36.389 38.000 -0.218 0.000 1.065 272 I HN 0.023 nan 8.210 nan 0.000 0.418 273 A N 0.990 123.772 122.820 -0.063 0.000 1.933 273 A HA -0.193 4.127 4.320 0.000 0.000 0.218 273 A C 2.136 179.712 177.584 -0.013 0.000 1.175 273 A CA 1.553 53.574 52.037 -0.026 0.000 0.628 273 A CB -0.607 18.372 19.000 -0.034 0.000 0.814 273 A HN 0.397 nan 8.150 nan 0.000 0.444 274 N N 0.389 119.079 118.700 -0.018 0.000 2.069 274 N HA -0.167 4.573 4.740 0.000 0.000 0.191 274 N C 2.000 177.517 175.510 0.012 0.000 1.031 274 N CA 2.228 55.276 53.050 -0.003 0.000 0.852 274 N CB -0.692 37.794 38.487 -0.002 0.000 1.018 274 N HN 0.517 nan 8.380 nan 0.000 0.423 275 V N -0.231 119.698 119.914 0.025 0.000 2.407 275 V HA -0.128 3.992 4.120 0.000 0.000 0.248 275 V C 2.309 178.421 176.094 0.030 0.000 1.055 275 V CA 1.674 64.004 62.300 0.050 0.000 1.049 275 V CB -0.625 31.245 31.823 0.079 0.000 0.662 275 V HN 0.177 nan 8.190 nan 0.000 0.455 276 K N -0.236 120.175 120.400 0.018 0.000 2.026 276 K HA -0.205 4.115 4.320 0.000 0.000 0.208 276 K C 2.433 179.044 176.600 0.019 0.000 1.048 276 K CA 1.964 58.263 56.287 0.021 0.000 0.929 276 K CB -0.248 32.273 32.500 0.035 0.000 0.713 276 K HN 0.613 nan 8.250 nan 0.000 0.439 277 Q N -0.649 119.160 119.800 0.014 0.000 2.167 277 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 277 Q C 2.068 178.073 176.000 0.008 0.000 0.970 277 Q CA 1.664 57.473 55.803 0.010 0.000 0.855 277 Q CB -0.046 28.695 28.738 0.005 0.000 0.911 277 Q HN 0.333 nan 8.270 nan 0.000 0.438 278 R N 0.407 120.913 120.500 0.010 0.000 2.328 278 R HA 0.121 4.461 4.340 0.000 0.000 0.206 278 R C 1.308 177.616 176.300 0.013 0.000 0.990 278 R CA 0.984 57.089 56.100 0.008 0.000 1.085 278 R CB -1.095 29.208 30.300 0.006 0.000 0.998 278 R HN 0.508 nan 8.270 nan 0.000 0.484 279 G N -2.452 106.357 108.800 0.015 0.000 2.157 279 G HA2 0.084 4.044 3.960 0.000 0.000 0.248 279 G HA3 0.084 4.044 3.960 0.000 0.000 0.248 279 G C 0.639 175.551 174.900 0.019 0.000 0.979 279 G CA 0.470 45.579 45.100 0.015 0.000 0.650 279 G HN 1.581 nan 8.290 nan 0.000 0.529 280 A N -0.246 122.589 122.820 0.025 0.000 2.386 280 A HA 0.571 4.891 4.320 0.000 0.000 0.246 280 A C 0.497 178.085 177.584 0.007 0.000 1.089 280 A CA 0.722 52.775 52.037 0.027 0.000 0.790 280 A CB 0.280 19.304 19.000 0.040 0.000 1.042 280 A HN 1.226 nan 8.150 nan 0.000 0.497 281 N N -0.037 118.662 118.700 -0.001 0.000 2.437 281 N HA 0.481 5.221 4.740 0.000 0.000 0.259 281 N C -1.546 173.930 175.510 -0.056 0.000 0.983 281 N CA -0.227 52.812 53.050 -0.017 0.000 0.937 281 N CB 0.399 38.882 38.487 -0.006 0.000 1.122 281 N HN 0.369 nan 8.380 nan 0.000 0.499 282 L N 3.966 125.131 121.223 -0.096 0.000 2.329 282 L HA 0.587 4.927 4.340 0.000 0.000 0.279 282 L C -0.366 176.334 176.870 -0.283 0.000 1.014 282 L CA -0.467 54.240 54.840 -0.222 0.000 0.814 282 L CB 1.551 43.419 42.059 -0.319 0.000 1.257 282 L HN 0.560 nan 8.230 nan 0.000 0.424 283 I N 2.784 123.168 120.570 -0.311 0.000 2.436 283 I HA 0.327 4.497 4.170 0.000 0.000 0.289 283 I C -0.661 175.259 176.117 -0.329 0.000 1.010 283 I CA -0.708 60.453 61.300 -0.231 0.000 1.098 283 I CB 1.272 39.211 38.000 -0.102 0.000 1.266 283 I HN 0.445 nan 8.210 nan 0.000 0.434 284 H N 7.097 126.112 119.070 -0.092 0.000 2.488 284 H HA 0.436 4.992 4.556 0.000 0.000 0.322 284 H C -0.613 174.560 175.328 -0.257 0.000 1.078 284 H CA -0.508 55.395 56.048 -0.242 0.000 1.260 284 H CB 2.072 31.608 29.762 -0.376 0.000 1.425 284 H HN 0.363 nan 8.280 nan 0.000 0.471 285 L N 5.662 126.806 121.223 -0.133 0.000 2.272 285 L HA 0.199 4.539 4.340 0.000 0.000 0.284 285 L C 0.347 177.151 176.870 -0.110 0.000 1.045 285 L CA -0.416 54.376 54.840 -0.081 0.000 0.842 285 L CB 0.158 42.186 42.059 -0.052 0.000 1.224 285 L HN 0.500 nan 8.230 nan 0.000 0.430 286 H N 2.125 121.254 119.070 0.099 0.000 2.496 286 H HA 0.300 4.856 4.556 0.000 0.000 0.342 286 H C -0.232 175.131 175.328 0.059 0.000 1.170 286 H CA -0.581 55.517 56.048 0.084 0.000 1.274 286 H CB 1.264 31.066 29.762 0.067 0.000 1.538 286 H HN 0.507 nan 8.280 nan 0.000 0.542 287 Q N 0.197 120.113 119.800 0.194 0.000 2.432 287 Q HA 0.013 4.353 4.340 0.000 0.000 0.264 287 Q C 1.006 177.059 176.000 0.089 0.000 1.035 287 Q CA 0.295 56.160 55.803 0.103 0.000 0.908 287 Q CB 0.708 29.486 28.738 0.067 0.000 1.280 287 Q HN 0.742 nan 8.270 nan 0.000 0.455 288 T N -2.569 112.021 114.554 0.060 0.000 3.055 288 T HA -0.009 4.341 4.350 0.000 0.000 0.265 288 T C 0.800 175.516 174.700 0.027 0.000 1.111 288 T CA 0.357 62.485 62.100 0.047 0.000 1.118 288 T CB 0.302 69.194 68.868 0.039 0.000 0.909 288 T HN 0.320 nan 8.240 nan 0.000 0.501 289 S N -0.423 115.288 115.700 0.018 0.000 2.547 289 S HA 0.673 5.143 4.470 0.000 0.000 0.281 289 S C 0.404 174.997 174.600 -0.013 0.000 1.118 289 S CA -0.341 57.859 58.200 0.001 0.000 0.947 289 S CB 1.472 64.673 63.200 0.001 0.000 1.053 289 S HN 0.350 nan 8.310 nan 0.000 0.482 290 A N 2.758 125.559 122.820 -0.032 0.000 2.278 290 A HA 0.212 4.532 4.320 0.000 0.000 0.212 290 A C 0.933 178.477 177.584 -0.066 0.000 1.213 290 A CA 0.665 52.666 52.037 -0.059 0.000 0.840 290 A CB -0.251 18.703 19.000 -0.077 0.000 0.866 290 A HN 0.839 nan 8.150 nan 0.000 0.489 291 D N -0.991 119.382 120.400 -0.045 0.000 2.513 291 D HA 0.111 4.751 4.640 0.000 0.000 0.222 291 D C 0.284 176.566 176.300 -0.031 0.000 1.210 291 D CA -0.395 53.578 54.000 -0.045 0.000 0.825 291 D CB -0.602 40.178 40.800 -0.034 0.000 1.037 291 D HN 0.398 nan 8.370 nan 0.000 0.506 292 I N 1.215 121.771 120.570 -0.023 0.000 2.779 292 I HA 0.054 4.224 4.170 0.000 0.000 0.285 292 I C 0.472 176.588 176.117 -0.001 0.000 1.134 292 I CA -0.424 60.878 61.300 0.004 0.000 1.398 292 I CB 0.786 38.791 38.000 0.009 0.000 1.404 292 I HN 0.027 nan 8.210 nan 0.000 0.587 293 H N 8.332 127.377 119.070 -0.041 0.000 2.848 293 H HA 0.123 4.679 4.556 0.000 0.000 0.341 293 H C -1.896 173.391 175.328 -0.069 0.000 1.060 293 H CA -1.476 54.542 56.048 -0.051 0.000 1.444 293 H CB 1.286 31.019 29.762 -0.048 0.000 1.446 293 H HN 0.425 nan 8.280 nan 0.000 0.583 294 P HA -0.135 nan 4.420 nan 0.000 0.218 294 P C 1.196 178.442 177.300 -0.090 0.000 1.148 294 P CA 1.020 64.025 63.100 -0.157 0.000 0.822 294 P CB 0.389 31.954 31.700 -0.226 0.000 0.784 295 R N -0.020 120.541 120.500 0.101 0.000 2.236 295 R HA 0.085 4.425 4.340 0.000 0.000 0.208 295 R C 2.208 178.459 176.300 -0.081 0.000 1.036 295 R CA 0.679 56.701 56.100 -0.131 0.000 1.001 295 R CB -0.822 29.440 30.300 -0.064 0.000 0.896 295 R HN 0.425 nan 8.270 nan 0.000 0.464 296 I N -4.210 116.380 120.570 0.033 0.000 4.035 296 I HA 0.311 4.481 4.170 0.000 0.000 0.321 296 I C 1.950 178.071 176.117 0.007 0.000 1.289 296 I CA 0.295 61.599 61.300 0.007 0.000 1.236 296 I CB -0.206 37.793 38.000 -0.001 0.000 1.076 296 I HN -0.202 nan 8.210 nan 0.000 0.418 297 A N 2.815 125.637 122.820 0.004 0.000 1.940 297 A HA -0.136 4.184 4.320 0.000 0.000 0.221 297 A C 0.159 177.748 177.584 0.008 0.000 1.190 297 A CA 2.353 54.391 52.037 0.002 0.000 0.647 297 A CB -2.066 16.928 19.000 -0.010 0.000 0.821 297 A HN 0.403 nan 8.150 nan 0.000 0.457 298 P HA -0.076 nan 4.420 nan 0.000 0.217 298 P C 1.251 178.566 177.300 0.025 0.000 1.150 298 P CA 0.698 63.831 63.100 0.055 0.000 0.832 298 P CB -0.082 31.730 31.700 0.186 0.000 0.787 299 L N -0.544 120.683 121.223 0.006 0.000 2.056 299 L HA -0.071 4.269 4.340 0.000 0.000 0.207 299 L C 2.530 179.399 176.870 -0.002 0.000 1.078 299 L CA 1.877 56.704 54.840 -0.022 0.000 0.749 299 L CB -1.819 40.210 42.059 -0.050 0.000 0.901 299 L HN -0.101 nan 8.230 nan 0.000 0.433 300 A N -0.644 122.179 122.820 0.005 0.000 1.902 300 A HA -0.204 4.116 4.320 0.000 0.000 0.217 300 A C 2.362 179.953 177.584 0.011 0.000 1.181 300 A CA 1.834 53.880 52.037 0.014 0.000 0.623 300 A CB -0.862 18.148 19.000 0.017 0.000 0.818 300 A HN 0.386 nan 8.150 nan 0.000 0.443 301 L N -0.679 120.545 121.223 0.002 0.000 2.046 301 L HA -0.118 4.222 4.340 0.000 0.000 0.208 301 L C 2.422 179.268 176.870 -0.039 0.000 1.077 301 L CA 1.263 56.100 54.840 -0.005 0.000 0.747 301 L CB -0.198 41.853 42.059 -0.014 0.000 0.896 301 L HN 0.417 nan 8.230 nan 0.000 0.432 302 L N -0.565 120.599 121.223 -0.099 0.000 2.046 302 L HA -0.249 4.091 4.340 0.000 0.000 0.208 302 L C 2.656 179.348 176.870 -0.298 0.000 1.077 302 L CA 1.319 55.995 54.840 -0.274 0.000 0.747 302 L CB -0.439 41.459 42.059 -0.270 0.000 0.896 302 L HN 0.394 nan 8.230 nan 0.000 0.432 303 Q N 0.466 120.233 119.800 -0.055 0.000 2.077 303 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 303 Q C 2.178 178.218 176.000 0.066 0.000 0.989 303 Q CA 1.971 57.819 55.803 0.074 0.000 0.853 303 Q CB -0.161 28.622 28.738 0.075 0.000 0.907 303 Q HN 0.150 nan 8.270 nan 0.000 0.418 304 R N -0.530 119.995 120.500 0.042 0.000 2.073 304 R HA -0.118 4.222 4.340 0.000 0.000 0.234 304 R C 2.035 178.367 176.300 0.052 0.000 1.134 304 R CA 1.799 57.930 56.100 0.051 0.000 0.952 304 R CB -1.190 29.143 30.300 0.056 0.000 0.850 304 R HN 0.450 nan 8.270 nan 0.000 0.433 305 F N -0.036 119.855 119.950 -0.099 0.000 2.126 305 F HA -0.230 4.297 4.527 0.000 0.000 0.299 305 F C 1.397 177.176 175.800 -0.034 0.000 1.096 305 F CA 1.532 59.465 58.000 -0.111 0.000 1.255 305 F CB -0.486 38.388 39.000 -0.210 0.000 0.997 305 F HN 0.057 nan 8.300 nan 0.000 0.479 306 Y N 0.546 120.768 120.300 -0.130 0.000 2.181 306 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 306 Y C 2.472 178.234 175.900 -0.229 0.000 1.146 306 Y CA 1.436 59.400 58.100 -0.228 0.000 1.164 306 Y CB -1.098 37.346 38.460 -0.027 0.000 0.982 306 Y HN 0.117 nan 8.280 nan 0.000 0.515 307 I N -0.320 120.264 120.570 0.022 0.000 2.202 307 I HA -0.272 3.898 4.170 0.000 0.000 0.242 307 I C 1.869 177.937 176.117 -0.081 0.000 1.091 307 I CA 1.451 62.741 61.300 -0.017 0.000 1.368 307 I CB -0.376 37.632 38.000 0.012 0.000 1.058 307 I HN 0.089 nan 8.210 nan 0.000 0.410 308 D N 0.380 120.712 120.400 -0.115 0.000 2.149 308 D HA -0.169 4.471 4.640 0.000 0.000 0.198 308 D C 2.173 178.358 176.300 -0.191 0.000 0.990 308 D CA 1.068 54.996 54.000 -0.121 0.000 0.839 308 D CB -0.323 40.434 40.800 -0.072 0.000 0.948 308 D HN 0.167 nan 8.370 nan 0.000 0.460 309 V N 0.415 120.105 119.914 -0.374 0.000 2.871 309 V HA -0.057 4.063 4.120 0.000 0.000 0.256 309 V C 2.100 178.080 176.094 -0.190 0.000 1.082 309 V CA 1.482 63.561 62.300 -0.369 0.000 1.105 309 V CB -0.223 31.160 31.823 -0.733 0.000 0.713 309 V HN 0.157 nan 8.190 nan 0.000 0.473 310 A N 0.020 122.750 122.820 -0.149 0.000 1.902 310 A HA -0.060 4.261 4.320 0.000 0.000 0.217 310 A C 2.394 179.938 177.584 -0.067 0.000 1.181 310 A CA 2.011 53.995 52.037 -0.088 0.000 0.623 310 A CB -0.835 18.126 19.000 -0.067 0.000 0.818 310 A HN 0.719 nan 8.150 nan 0.000 0.443 311 A N -0.678 122.103 122.820 -0.065 0.000 1.930 311 A HA 0.066 4.386 4.320 0.000 0.000 0.217 311 A C 2.203 179.763 177.584 -0.040 0.000 1.175 311 A CA 1.580 53.591 52.037 -0.044 0.000 0.627 311 A CB -0.831 18.148 19.000 -0.035 0.000 0.815 311 A HN 0.355 nan 8.150 nan 0.000 0.443 312 V N 0.015 119.899 119.914 -0.051 0.000 2.343 312 V HA -0.270 3.850 4.120 0.000 0.000 0.247 312 V C 3.050 179.125 176.094 -0.032 0.000 1.051 312 V CA 1.906 64.185 62.300 -0.036 0.000 1.036 312 V CB -1.287 30.515 31.823 -0.034 0.000 0.654 312 V HN 0.623 nan 8.190 nan 0.000 0.451 313 A N 0.428 123.223 122.820 -0.042 0.000 1.851 313 A HA -0.209 4.111 4.320 0.000 0.000 0.216 313 A C 2.145 179.713 177.584 -0.027 0.000 1.195 313 A CA 2.096 54.112 52.037 -0.034 0.000 0.622 313 A CB -0.629 18.347 19.000 -0.041 0.000 0.831 313 A HN 0.379 nan 8.150 nan 0.000 0.444 314 I N 0.047 120.601 120.570 -0.028 0.000 2.248 314 I HA -0.284 3.886 4.170 0.000 0.000 0.248 314 I C 2.893 178.999 176.117 -0.017 0.000 1.107 314 I CA 1.598 62.885 61.300 -0.022 0.000 1.373 314 I CB -1.620 36.367 38.000 -0.022 0.000 1.055 314 I HN 0.395 nan 8.210 nan 0.000 0.418 315 A N 0.466 123.276 122.820 -0.017 0.000 1.969 315 A HA -0.093 4.227 4.320 0.000 0.000 0.218 315 A C 2.182 179.760 177.584 -0.011 0.000 1.169 315 A CA 0.970 52.999 52.037 -0.012 0.000 0.635 315 A CB -0.697 18.297 19.000 -0.011 0.000 0.810 315 A HN 0.447 nan 8.150 nan 0.000 0.445 316 L N -0.827 120.388 121.223 -0.013 0.000 2.627 316 L HA 0.200 4.540 4.340 0.000 0.000 0.233 316 L C 1.555 178.418 176.870 -0.013 0.000 1.144 316 L CA 0.441 55.274 54.840 -0.012 0.000 0.892 316 L CB -0.318 41.733 42.059 -0.014 0.000 1.039 316 L HN 0.559 nan 8.230 nan 0.000 0.442 317 G N 0.856 109.648 108.800 -0.013 0.000 2.143 317 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 317 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 317 G C 0.102 174.993 174.900 -0.014 0.000 0.991 317 G CA -0.014 45.078 45.100 -0.012 0.000 0.689 317 G HN 0.326 nan 8.290 nan 0.000 0.522 318 I N 0.425 120.985 120.570 -0.017 0.000 2.412 318 I HA 0.298 4.468 4.170 0.000 0.000 0.296 318 I C 0.142 176.246 176.117 -0.020 0.000 0.987 318 I CA -1.109 60.180 61.300 -0.019 0.000 1.180 318 I CB 1.570 39.557 38.000 -0.021 0.000 1.340 318 I HN 0.081 nan 8.210 nan 0.000 0.455 319 N N 8.495 127.183 118.700 -0.019 0.000 2.437 319 N HA 0.222 4.962 4.740 0.000 0.000 0.243 319 N C -1.743 173.753 175.510 -0.024 0.000 1.041 319 N CA -2.348 50.689 53.050 -0.020 0.000 0.940 319 N CB 1.082 39.559 38.487 -0.017 0.000 1.133 319 N HN 0.273 nan 8.380 nan 0.000 0.506 320 P HA -0.035 nan 4.420 nan 0.000 0.225 320 P C -0.108 177.172 177.300 -0.033 0.000 1.148 320 P CA 0.870 63.950 63.100 -0.033 0.000 0.779 320 P CB 0.513 32.187 31.700 -0.043 0.000 0.780 321 D N -0.755 119.627 120.400 -0.030 0.000 2.340 321 D HA 0.023 4.663 4.640 0.000 0.000 0.220 321 D C 0.538 176.825 176.300 -0.023 0.000 1.039 321 D CA 0.531 54.514 54.000 -0.028 0.000 0.866 321 D CB 0.367 41.151 40.800 -0.026 0.000 0.913 321 D HN 0.172 nan 8.370 nan 0.000 0.523 322 K N 0.000 120.387 120.400 -0.021 0.000 2.780 322 K HA 0.000 4.320 4.320 0.000 0.000 0.191 322 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 322 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 322 K HN 0.000 nan 8.250 nan 0.000 0.543