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 1h8t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVVEAVENA VARVADTIGS GPSNSQAVPA LTAVETGHTS QVTPSDTVQT DATA SEQUENCE RHVKNYHSRS ESSIENFLSR SACVYMGEYH TTNSDQTKLF ASWTISARRM DATA SEQUENCE VQMRRKLEIF TYVRFDVEVT FVITSKQDQG TQLGQDMPPL THQIMYIPPG DATA SEQUENCE GPIPKSVTDY TWQTSTNPSI FWTEGNAPPR MSIPFISIGN AYSNFYDGWS DATA SEQUENCE HFSQNGVYGY NTLNHMGQIY VRHVNGSSPL PMTSTVRMYF KPKHVKAWVP DATA SEQUENCE RPPRLCQYKN ASTVNFSPTD ITDKRNSITY IPDTVKPDVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 D N 1.165 121.549 120.400 -0.027 0.000 2.380 2 D HA 0.292 4.932 4.640 -0.000 0.000 0.230 2 D C 1.031 177.302 176.300 -0.048 0.000 1.154 2 D CA -0.088 53.890 54.000 -0.036 0.000 0.859 2 D CB 1.431 42.208 40.800 -0.038 0.000 1.045 2 D HN 0.559 nan 8.370 nan 0.000 0.495 3 V N 3.032 122.916 119.914 -0.050 0.000 2.052 3 V HA 0.183 4.303 4.120 -0.000 0.000 0.281 3 V C 0.275 176.323 176.094 -0.078 0.000 1.668 3 V CA -0.080 62.191 62.300 -0.049 0.000 1.621 3 V CB -0.089 31.706 31.823 -0.046 0.000 1.488 3 V HN 0.360 nan 8.190 nan 0.000 0.513 4 V N 1.122 120.941 119.914 -0.159 0.000 3.363 4 V HA 0.271 4.391 4.120 -0.000 0.000 0.270 4 V C 0.727 176.575 176.094 -0.411 0.000 1.667 4 V CA -0.114 61.971 62.300 -0.357 0.000 1.034 4 V CB 0.137 31.835 31.823 -0.209 0.000 0.857 4 V HN 0.686 nan 8.190 nan 0.000 0.410 5 E N 1.590 121.672 120.200 -0.196 0.000 2.259 5 E HA 0.576 4.926 4.350 -0.000 0.000 0.281 5 E C 0.301 176.871 176.600 -0.050 0.000 1.027 5 E CA 0.192 56.526 56.400 -0.110 0.000 0.838 5 E CB 1.766 31.429 29.700 -0.062 0.000 1.066 5 E HN 0.330 nan 8.360 nan 0.000 0.401 6 A N 3.437 126.248 122.820 -0.016 0.000 3.019 6 A HA 0.327 4.647 4.320 -0.000 0.000 0.262 6 A C -0.361 177.234 177.584 0.018 0.000 1.509 6 A CA -0.116 51.940 52.037 0.030 0.000 1.159 6 A CB -0.213 18.818 19.000 0.052 0.000 1.042 6 A HN 0.303 nan 8.150 nan 0.000 0.641 7 V N -0.873 119.046 119.914 0.008 0.000 3.022 7 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 7 V C -1.212 174.882 176.094 0.001 0.000 1.584 7 V CA -0.697 61.606 62.300 0.005 0.000 0.974 7 V CB 2.053 33.878 31.823 0.003 0.000 1.219 7 V HN 0.578 nan 8.190 nan 0.000 0.450 8 E N 2.679 122.881 120.200 0.002 0.000 2.804 8 E HA 0.160 4.510 4.350 -0.000 0.000 0.340 8 E C -0.550 176.051 176.600 0.003 0.000 1.066 8 E CA -0.449 55.951 56.400 0.000 0.000 0.659 8 E CB 0.555 30.253 29.700 -0.003 0.000 1.350 8 E HN 0.775 nan 8.360 nan 0.000 0.419 9 N N 1.537 120.240 118.700 0.004 0.000 2.150 9 N HA 0.225 4.965 4.740 -0.000 0.000 0.212 9 N C 0.044 175.559 175.510 0.008 0.000 1.361 9 N CA 1.334 54.389 53.050 0.007 0.000 0.851 9 N CB 0.135 38.626 38.487 0.007 0.000 1.017 9 N HN 0.758 nan 8.380 nan 0.000 0.425 10 A N -2.307 120.520 122.820 0.012 0.000 2.435 10 A HA -0.017 4.303 4.320 -0.000 0.000 0.686 10 A C -0.608 176.988 177.584 0.019 0.000 0.138 10 A CA -0.345 51.701 52.037 0.014 0.000 0.024 10 A CB -1.597 17.409 19.000 0.010 0.000 3.974 10 A HN 0.350 nan 8.150 nan 0.000 0.548 11 V N 1.232 121.162 119.914 0.026 0.000 2.546 11 V HA 0.603 4.723 4.120 -0.000 0.000 0.284 11 V C 1.261 177.374 176.094 0.032 0.000 1.050 11 V CA 0.175 62.496 62.300 0.034 0.000 0.981 11 V CB 1.482 33.334 31.823 0.049 0.000 0.990 11 V HN 2.192 nan 8.190 nan 0.000 0.474 12 A N 5.194 128.034 122.820 0.033 0.000 3.168 12 A HA 0.315 4.635 4.320 -0.000 0.000 0.260 12 A C 0.641 178.248 177.584 0.038 0.000 1.598 12 A CA -0.512 51.543 52.037 0.029 0.000 1.285 12 A CB -0.598 18.416 19.000 0.024 0.000 1.149 12 A HN 0.687 nan 8.150 nan 0.000 0.630 13 R N 0.388 120.911 120.500 0.038 0.000 2.537 13 R HA 0.195 4.535 4.340 -0.000 0.000 0.280 13 R C 0.759 177.070 176.300 0.018 0.000 1.058 13 R CA 0.113 56.236 56.100 0.038 0.000 1.057 13 R CB 0.443 30.758 30.300 0.024 0.000 0.973 13 R HN 0.490 nan 8.270 nan 0.000 0.438 14 V N -0.232 119.693 119.914 0.018 0.000 3.596 14 V HA 0.614 4.734 4.120 -0.000 0.000 0.288 14 V C 0.589 176.662 176.094 -0.035 0.000 1.021 14 V CA -0.955 61.345 62.300 -0.000 0.000 1.020 14 V CB 0.688 32.519 31.823 0.014 0.000 1.243 14 V HN 0.775 nan 8.190 nan 0.000 0.433 15 A N 0.497 123.295 122.820 -0.037 0.000 2.354 15 A HA 0.478 4.798 4.320 -0.000 0.000 0.269 15 A C -0.082 177.461 177.584 -0.069 0.000 1.109 15 A CA -0.398 51.612 52.037 -0.044 0.000 0.800 15 A CB -0.310 18.673 19.000 -0.028 0.000 1.045 15 A HN 0.954 nan 8.150 nan 0.000 0.489 16 D N 0.805 121.170 120.400 -0.058 0.000 2.344 16 D HA 0.344 4.984 4.640 -0.000 0.000 0.244 16 D C -0.014 176.277 176.300 -0.015 0.000 1.134 16 D CA 0.673 54.639 54.000 -0.056 0.000 0.930 16 D CB 0.704 41.515 40.800 0.019 0.000 1.175 16 D HN 0.398 nan 8.370 nan 0.000 0.437 17 T N 1.700 116.250 114.554 -0.008 0.000 2.728 17 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 17 T C 0.718 175.481 174.700 0.105 0.000 0.940 17 T CA -0.409 61.700 62.100 0.016 0.000 1.013 17 T CB 0.068 68.923 68.868 -0.021 0.000 0.912 17 T HN 0.142 nan 8.240 nan 0.000 0.484 18 I N 2.823 123.427 120.570 0.056 0.000 2.588 18 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 18 I C 1.425 177.563 176.117 0.034 0.000 1.119 18 I CA -0.173 61.147 61.300 0.033 0.000 1.419 18 I CB 0.602 38.594 38.000 -0.012 0.000 1.394 18 I HN 0.629 nan 8.210 nan 0.000 0.562 19 G N 4.266 113.082 108.800 0.026 0.000 2.365 19 G HA2 0.251 4.211 3.960 -0.000 0.000 0.249 19 G HA3 0.251 4.211 3.960 -0.000 0.000 0.249 19 G C -0.362 174.539 174.900 0.002 0.000 1.288 19 G CA -0.101 45.017 45.100 0.030 0.000 0.887 19 G HN 0.538 nan 8.290 nan 0.000 0.524 20 S N 1.220 116.924 115.700 0.006 0.000 2.538 20 S HA 0.808 5.278 4.470 -0.000 0.000 0.288 20 S C 0.462 175.062 174.600 0.000 0.000 1.108 20 S CA 0.014 58.213 58.200 -0.001 0.000 0.971 20 S CB 1.451 64.650 63.200 -0.001 0.000 1.041 20 S HN 1.030 nan 8.310 nan 0.000 0.483 21 G N 2.795 111.593 108.800 -0.003 0.000 2.795 21 G HA2 0.718 4.678 3.960 -0.000 0.000 0.267 21 G HA3 0.718 4.678 3.960 -0.000 0.000 0.267 21 G C -2.952 171.946 174.900 -0.002 0.000 1.362 21 G CA -1.545 43.554 45.100 -0.002 0.000 1.048 21 G HN 0.586 nan 8.290 nan 0.000 0.547 22 P HA 0.313 nan 4.420 nan 0.000 0.271 22 P C -0.617 176.681 177.300 -0.003 0.000 1.218 22 P CA -0.181 62.917 63.100 -0.002 0.000 0.780 22 P CB 1.284 32.982 31.700 -0.002 0.000 0.901 23 S N 0.821 116.519 115.700 -0.003 0.000 2.536 23 S HA 0.572 5.042 4.470 -0.000 0.000 0.271 23 S C -1.161 173.437 174.600 -0.003 0.000 1.134 23 S CA -0.791 57.407 58.200 -0.003 0.000 0.897 23 S CB 1.363 64.561 63.200 -0.003 0.000 1.094 23 S HN 0.396 nan 8.310 nan 0.000 0.473 24 N N 1.304 120.002 118.700 -0.003 0.000 2.607 24 N HA 0.526 5.266 4.740 -0.000 0.000 0.271 24 N C -1.049 174.460 175.510 -0.003 0.000 1.142 24 N CA -0.001 53.047 53.050 -0.002 0.000 0.810 24 N CB 1.793 40.278 38.487 -0.002 0.000 1.306 24 N HN 0.966 nan 8.380 nan 0.000 0.536 25 S N 1.951 117.649 115.700 -0.003 0.000 2.929 25 S HA 0.340 4.810 4.470 -0.000 0.000 0.311 25 S C 0.270 174.869 174.600 -0.003 0.000 1.213 25 S CA -0.584 57.615 58.200 -0.003 0.000 0.908 25 S CB 1.449 64.647 63.200 -0.003 0.000 1.287 25 S HN 0.274 nan 8.310 nan 0.000 0.594 26 Q N 0.104 119.902 119.800 -0.003 0.000 2.356 26 Q HA 0.342 4.682 4.340 -0.000 0.000 0.205 26 Q C 0.741 176.739 176.000 -0.003 0.000 0.901 26 Q CA 0.363 56.164 55.803 -0.003 0.000 0.938 26 Q CB 0.260 28.996 28.738 -0.004 0.000 1.081 26 Q HN 0.788 nan 8.270 nan 0.000 0.517 27 A N 1.312 124.130 122.820 -0.003 0.000 2.546 27 A HA 0.176 4.496 4.320 -0.000 0.000 0.243 27 A C 0.157 177.740 177.584 -0.001 0.000 1.063 27 A CA 0.301 52.337 52.037 -0.002 0.000 0.757 27 A CB 0.495 19.494 19.000 -0.002 0.000 0.991 27 A HN 0.130 nan 8.150 nan 0.000 0.503 28 V N 6.129 126.043 119.914 -0.000 0.000 2.703 28 V HA 0.216 4.336 4.120 -0.000 0.000 0.290 28 V C -1.920 174.177 176.094 0.004 0.000 1.035 28 V CA -0.659 61.642 62.300 0.001 0.000 1.185 28 V CB 1.296 33.119 31.823 -0.000 0.000 1.178 28 V HN 0.829 nan 8.190 nan 0.000 0.562 29 P HA -0.026 nan 4.420 nan 0.000 0.218 29 P C 1.410 178.719 177.300 0.016 0.000 1.149 29 P CA 1.365 64.472 63.100 0.012 0.000 0.817 29 P CB 0.296 32.002 31.700 0.010 0.000 0.785 30 A N -1.217 121.609 122.820 0.011 0.000 2.235 30 A HA 0.079 4.399 4.320 -0.000 0.000 0.208 30 A C 0.838 178.429 177.584 0.012 0.000 1.172 30 A CA 0.445 52.489 52.037 0.011 0.000 0.786 30 A CB -0.808 18.195 19.000 0.006 0.000 0.804 30 A HN 0.156 nan 8.150 nan 0.000 0.479 31 L N 0.158 121.388 121.223 0.012 0.000 2.316 31 L HA 0.422 4.762 4.340 -0.000 0.000 0.280 31 L C 0.121 177.000 176.870 0.014 0.000 1.006 31 L CA -0.292 54.555 54.840 0.011 0.000 0.836 31 L CB 1.785 43.847 42.059 0.006 0.000 1.221 31 L HN 0.190 nan 8.230 nan 0.000 0.418 32 T N 1.912 116.479 114.554 0.022 0.000 2.742 32 T HA 0.804 5.154 4.350 -0.000 0.000 0.282 32 T C -1.245 173.470 174.700 0.024 0.000 1.025 32 T CA -0.369 61.748 62.100 0.029 0.000 1.020 32 T CB 1.922 70.832 68.868 0.070 0.000 1.317 32 T HN 0.519 nan 8.240 nan 0.000 0.538 33 A N 1.632 124.468 122.820 0.027 0.000 2.483 33 A HA 0.595 4.915 4.320 -0.000 0.000 0.308 33 A C 0.980 178.590 177.584 0.043 0.000 1.291 33 A CA -0.452 51.599 52.037 0.022 0.000 0.774 33 A CB 0.665 19.667 19.000 0.004 0.000 1.134 33 A HN 0.677 nan 8.150 nan 0.000 0.471 34 V N 2.090 122.030 119.914 0.044 0.000 2.828 34 V HA -0.193 3.927 4.120 -0.000 0.000 0.260 34 V C 2.172 178.290 176.094 0.040 0.000 1.101 34 V CA 2.549 64.878 62.300 0.049 0.000 1.123 34 V CB -0.552 31.289 31.823 0.029 0.000 0.704 34 V HN 0.943 nan 8.190 nan 0.000 0.493 35 E N -0.001 120.216 120.200 0.029 0.000 2.204 35 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 35 E C 2.227 178.843 176.600 0.026 0.000 0.990 35 E CA 1.611 58.024 56.400 0.022 0.000 0.821 35 E CB -0.440 29.268 29.700 0.014 0.000 0.750 35 E HN 0.838 nan 8.360 nan 0.000 0.477 36 T N -3.013 111.561 114.554 0.033 0.000 2.929 36 T HA -0.042 4.308 4.350 -0.000 0.000 0.271 36 T C 1.748 176.483 174.700 0.058 0.000 1.085 36 T CA 0.859 62.980 62.100 0.036 0.000 1.125 36 T CB -0.281 68.602 68.868 0.024 0.000 0.874 36 T HN 0.321 nan 8.240 nan 0.000 0.494 37 G N 1.059 109.900 108.800 0.068 0.000 2.141 37 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 37 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 37 G C -0.065 174.890 174.900 0.091 0.000 0.982 37 G CA 0.209 45.346 45.100 0.061 0.000 0.662 37 G HN 1.017 nan 8.290 nan 0.000 0.527 38 H N 0.761 119.832 119.070 0.002 0.000 2.458 38 H HA 0.648 5.204 4.556 -0.000 0.000 0.330 38 H C -0.583 174.745 175.328 -0.000 0.000 1.111 38 H CA 0.541 56.590 56.048 0.002 0.000 1.245 38 H CB 1.364 31.128 29.762 0.002 0.000 1.456 38 H HN 0.025 nan 8.280 nan 0.000 0.488 39 T N 3.722 118.007 114.554 -0.448 0.000 2.767 39 T HA 0.067 4.417 4.350 -0.000 0.000 0.288 39 T C 0.258 174.659 174.700 -0.498 0.000 0.963 39 T CA -0.400 61.510 62.100 -0.318 0.000 1.019 39 T CB 0.639 69.389 68.868 -0.197 0.000 0.923 39 T HN 0.651 nan 8.240 nan 0.000 0.468 40 S N 2.757 118.344 115.700 -0.188 0.000 2.558 40 S HA -0.028 4.442 4.470 -0.000 0.000 0.291 40 S C 0.910 175.469 174.600 -0.068 0.000 1.306 40 S CA -0.183 57.991 58.200 -0.044 0.000 1.056 40 S CB 0.349 63.566 63.200 0.027 0.000 0.836 40 S HN 0.562 nan 8.310 nan 0.000 0.504 41 Q N 2.982 122.783 119.800 0.003 0.000 2.201 41 Q HA 0.245 4.585 4.340 -0.000 0.000 0.217 41 Q C -0.139 175.866 176.000 0.009 0.000 0.860 41 Q CA -0.131 55.670 55.803 -0.003 0.000 0.984 41 Q CB 0.122 28.875 28.738 0.025 0.000 1.095 41 Q HN 0.538 nan 8.270 nan 0.000 0.477 42 V N 2.520 122.440 119.914 0.011 0.000 2.763 42 V HA 0.071 4.191 4.120 -0.000 0.000 0.306 42 V C 0.791 176.884 176.094 -0.001 0.000 1.059 42 V CA 0.626 62.931 62.300 0.008 0.000 1.138 42 V CB 0.798 32.627 31.823 0.010 0.000 0.940 42 V HN 0.404 nan 8.190 nan 0.000 0.489 43 T N 2.648 117.201 114.554 -0.001 0.000 2.930 43 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 43 T C -2.029 172.668 174.700 -0.004 0.000 1.052 43 T CA -2.008 60.089 62.100 -0.005 0.000 1.017 43 T CB 1.842 70.706 68.868 -0.007 0.000 1.137 43 T HN 0.336 nan 8.240 nan 0.000 0.511 44 P HA -0.203 nan 4.420 nan 0.000 0.218 44 P C 1.797 179.095 177.300 -0.003 0.000 1.154 44 P CA 1.794 64.891 63.100 -0.005 0.000 0.872 44 P CB -0.181 31.514 31.700 -0.008 0.000 0.790 45 S N -1.640 114.059 115.700 -0.002 0.000 2.500 45 S HA -0.150 4.320 4.470 -0.000 0.000 0.239 45 S C 1.447 176.046 174.600 -0.001 0.000 0.989 45 S CA 1.200 59.400 58.200 -0.001 0.000 0.951 45 S CB -0.964 62.236 63.200 0.000 0.000 0.759 45 S HN 0.170 nan 8.310 nan 0.000 0.523 46 D N 1.662 122.062 120.400 -0.001 0.000 2.323 46 D HA 0.023 4.663 4.640 -0.000 0.000 0.209 46 D C 1.770 178.070 176.300 0.001 0.000 0.973 46 D CA 1.618 55.618 54.000 0.001 0.000 0.874 46 D CB 0.077 40.879 40.800 0.003 0.000 0.930 46 D HN 0.769 nan 8.370 nan 0.000 0.521 47 T N -2.528 112.026 114.554 -0.000 0.000 2.975 47 T HA 0.264 4.614 4.350 -0.000 0.000 0.261 47 T C 0.613 175.312 174.700 -0.001 0.000 0.984 47 T CA -0.233 61.867 62.100 -0.000 0.000 0.911 47 T CB 0.284 69.152 68.868 -0.000 0.000 1.127 47 T HN -0.018 nan 8.240 nan 0.000 0.514 48 V N -1.647 118.266 119.914 -0.002 0.000 3.160 48 V HA 0.608 4.728 4.120 -0.000 0.000 0.310 48 V C -1.492 174.602 176.094 -0.001 0.000 1.181 48 V CA -1.443 60.856 62.300 -0.002 0.000 1.047 48 V CB 2.015 33.836 31.823 -0.002 0.000 1.068 48 V HN 0.164 nan 8.190 nan 0.000 0.441 49 Q N 1.846 121.646 119.800 -0.001 0.000 2.288 49 Q HA 0.540 4.880 4.340 -0.000 0.000 0.258 49 Q C -0.058 175.943 176.000 0.002 0.000 0.957 49 Q CA 0.000 55.804 55.803 0.001 0.000 0.919 49 Q CB 1.402 30.140 28.738 0.001 0.000 1.185 49 Q HN 1.022 nan 8.270 nan 0.000 0.408 50 T N -0.399 114.158 114.554 0.005 0.000 2.932 50 T HA 0.649 4.999 4.350 -0.000 0.000 0.289 50 T C -0.117 174.593 174.700 0.016 0.000 1.039 50 T CA -1.156 60.948 62.100 0.007 0.000 1.024 50 T CB 1.679 70.551 68.868 0.007 0.000 1.090 50 T HN 0.678 nan 8.240 nan 0.000 0.496 51 R N 0.533 121.044 120.500 0.017 0.000 2.541 51 R HA 0.421 4.761 4.340 -0.000 0.000 0.254 51 R C -0.051 176.289 176.300 0.067 0.000 1.130 51 R CA -0.966 55.154 56.100 0.032 0.000 1.152 51 R CB 0.463 30.770 30.300 0.012 0.000 1.222 51 R HN 0.882 nan 8.270 nan 0.000 0.579 52 H N -0.044 119.010 119.070 -0.028 0.000 2.502 52 H HA 0.403 4.959 4.556 -0.000 0.000 0.327 52 H C -1.343 173.957 175.328 -0.048 0.000 1.099 52 H CA -0.846 55.179 56.048 -0.038 0.000 1.323 52 H CB 1.446 31.187 29.762 -0.034 0.000 1.450 52 H HN 0.225 nan 8.280 nan 0.000 0.502 53 V N 5.897 125.571 119.914 -0.399 0.000 2.577 53 V HA 0.133 4.253 4.120 -0.000 0.000 0.303 53 V C -0.311 175.457 176.094 -0.543 0.000 1.042 53 V CA -0.892 61.149 62.300 -0.432 0.000 0.872 53 V CB 1.811 33.505 31.823 -0.215 0.000 0.998 53 V HN 0.725 nan 8.190 nan 0.000 0.423 54 K N 3.834 123.896 120.400 -0.564 0.000 2.263 54 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 54 K C -0.217 176.022 176.600 -0.603 0.000 1.089 54 K CA -0.299 55.681 56.287 -0.511 0.000 0.907 54 K CB 0.315 32.552 32.500 -0.438 0.000 1.148 54 K HN 0.623 nan 8.250 nan 0.000 0.470 55 N N 3.437 121.829 118.700 -0.513 0.000 2.422 55 N HA 0.075 4.815 4.740 -0.000 0.000 0.266 55 N C -0.448 174.781 175.510 -0.469 0.000 1.007 55 N CA -0.058 52.707 53.050 -0.476 0.000 0.941 55 N CB 0.595 38.864 38.487 -0.364 0.000 1.115 55 N HN 0.467 nan 8.380 nan 0.000 0.492 56 Y N 1.023 121.287 120.300 -0.061 0.000 2.462 56 Y HA 0.174 4.724 4.550 -0.000 0.000 0.261 56 Y C 0.562 176.546 175.900 0.139 0.000 1.146 56 Y CA -0.322 57.804 58.100 0.043 0.000 1.283 56 Y CB -0.335 38.161 38.460 0.060 0.000 1.090 56 Y HN 0.518 nan 8.280 nan 0.000 0.526 57 H N 0.487 119.614 119.070 0.095 0.000 3.094 57 H HA 0.112 4.668 4.556 -0.000 0.000 0.320 57 H C 0.375 175.729 175.328 0.043 0.000 1.000 57 H CA 0.242 56.325 56.048 0.059 0.000 1.413 57 H CB 0.774 30.553 29.762 0.029 0.000 1.405 57 H HN 0.080 nan 8.280 nan 0.000 0.586 58 S N 2.324 118.112 115.700 0.147 0.000 2.568 58 S HA 0.288 4.758 4.470 -0.000 0.000 0.302 58 S C 0.515 175.149 174.600 0.057 0.000 1.082 58 S CA -1.106 57.145 58.200 0.086 0.000 1.009 58 S CB 1.429 64.671 63.200 0.070 0.000 1.069 58 S HN 0.703 nan 8.310 nan 0.000 0.500 59 R N 1.796 122.321 120.500 0.042 0.000 2.568 59 R HA 0.136 4.476 4.340 -0.000 0.000 0.288 59 R C 1.778 178.092 176.300 0.024 0.000 1.077 59 R CA 0.435 56.552 56.100 0.028 0.000 1.102 59 R CB -0.146 30.166 30.300 0.020 0.000 1.278 59 R HN 0.808 nan 8.270 nan 0.000 0.560 60 S N 1.000 116.715 115.700 0.026 0.000 2.365 60 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 60 S C 1.650 176.268 174.600 0.029 0.000 1.039 60 S CA 1.136 59.351 58.200 0.024 0.000 1.033 60 S CB -0.114 63.100 63.200 0.023 0.000 0.887 60 S HN 0.391 nan 8.310 nan 0.000 0.447 61 E N 1.170 121.388 120.200 0.031 0.000 2.516 61 E HA 0.014 4.364 4.350 -0.000 0.000 0.199 61 E C 0.963 177.605 176.600 0.069 0.000 1.069 61 E CA 0.677 57.105 56.400 0.046 0.000 0.876 61 E CB -0.026 29.697 29.700 0.039 0.000 0.843 61 E HN 0.821 nan 8.360 nan 0.000 0.530 62 S N -0.540 115.189 115.700 0.047 0.000 2.602 62 S HA 0.076 4.546 4.470 -0.000 0.000 0.240 62 S C 0.496 175.113 174.600 0.028 0.000 0.992 62 S CA -0.586 57.635 58.200 0.034 0.000 0.971 62 S CB 0.385 63.579 63.200 -0.008 0.000 0.855 62 S HN 0.085 nan 8.310 nan 0.000 0.481 63 S N 1.052 116.780 115.700 0.046 0.000 2.576 63 S HA 0.397 4.867 4.470 -0.000 0.000 0.276 63 S C 1.236 175.876 174.600 0.066 0.000 1.339 63 S CA -0.788 57.431 58.200 0.032 0.000 1.039 63 S CB 0.011 63.224 63.200 0.023 0.000 0.902 63 S HN 0.353 nan 8.310 nan 0.000 0.516 64 I N 1.186 121.773 120.570 0.029 0.000 2.315 64 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 64 I C 2.714 178.875 176.117 0.073 0.000 1.125 64 I CA 1.904 63.236 61.300 0.053 0.000 1.392 64 I CB -0.444 37.486 38.000 -0.118 0.000 1.065 64 I HN 0.822 nan 8.210 nan 0.000 0.424 65 E N 1.455 121.668 120.200 0.022 0.000 2.051 65 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 65 E C 1.842 178.456 176.600 0.023 0.000 0.991 65 E CA 1.387 57.791 56.400 0.006 0.000 0.799 65 E CB -0.016 29.685 29.700 0.002 0.000 0.748 65 E HN 0.347 nan 8.360 nan 0.000 0.449 66 N N -0.531 118.202 118.700 0.056 0.000 2.512 66 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 66 N C 1.214 176.785 175.510 0.101 0.000 1.073 66 N CA 0.478 53.562 53.050 0.056 0.000 0.911 66 N CB -0.104 38.416 38.487 0.055 0.000 0.964 66 N HN 0.232 nan 8.380 nan 0.000 0.447 67 F N 0.882 120.831 119.950 -0.001 0.000 2.270 67 F HA 0.172 4.699 4.527 -0.000 0.000 0.295 67 F C 1.782 177.592 175.800 0.016 0.000 1.087 67 F CA 0.680 58.694 58.000 0.023 0.000 1.365 67 F CB 0.004 39.046 39.000 0.070 0.000 1.056 67 F HN -0.124 nan 8.300 nan 0.000 0.506 68 L N -1.190 119.965 121.223 -0.113 0.000 2.408 68 L HA 0.121 4.461 4.340 -0.000 0.000 0.215 68 L C 1.467 178.202 176.870 -0.225 0.000 1.081 68 L CA 0.324 55.019 54.840 -0.242 0.000 0.840 68 L CB -0.390 41.595 42.059 -0.124 0.000 1.002 68 L HN -0.106 nan 8.230 nan 0.000 0.468 69 S N 1.479 117.084 115.700 -0.159 0.000 4.053 69 S HA 0.190 4.660 4.470 -0.000 0.000 0.184 69 S C -0.018 174.504 174.600 -0.130 0.000 1.324 69 S CA -0.003 58.105 58.200 -0.153 0.000 0.956 69 S CB -0.769 62.361 63.200 -0.117 0.000 1.503 69 S HN 0.192 nan 8.310 nan 0.000 0.440 70 R N 1.095 121.510 120.500 -0.142 0.000 2.522 70 R HA 0.240 4.580 4.340 -0.000 0.000 0.283 70 R C -0.697 175.544 176.300 -0.098 0.000 1.074 70 R CA -0.517 55.515 56.100 -0.114 0.000 0.925 70 R CB 1.754 31.986 30.300 -0.114 0.000 1.205 70 R HN 0.223 nan 8.270 nan 0.000 0.436 71 S N 1.511 117.166 115.700 -0.076 0.000 2.552 71 S HA 0.253 4.723 4.470 -0.000 0.000 0.289 71 S C -0.132 174.486 174.600 0.029 0.000 1.304 71 S CA 0.015 58.203 58.200 -0.020 0.000 1.063 71 S CB 0.842 64.002 63.200 -0.065 0.000 0.848 71 S HN 0.625 nan 8.310 nan 0.000 0.499 72 A N 2.111 124.997 122.820 0.109 0.000 2.393 72 A HA 0.538 4.858 4.320 -0.000 0.000 0.306 72 A C -0.240 177.389 177.584 0.074 0.000 1.050 72 A CA -0.634 51.457 52.037 0.091 0.000 0.724 72 A CB 0.958 19.944 19.000 -0.024 0.000 1.248 72 A HN 0.875 nan 8.150 nan 0.000 0.424 73 C N 2.934 122.223 119.300 -0.018 0.000 2.629 73 C HA 0.417 4.877 4.460 -0.000 0.000 0.410 73 C C 1.487 176.230 174.990 -0.411 0.000 1.339 73 C CA 0.581 59.297 59.018 -0.504 0.000 1.810 73 C CB -0.949 26.522 27.740 -0.448 0.000 2.549 73 C HN 1.237 nan 8.230 nan 0.000 0.589 74 V N 3.655 123.258 119.914 -0.517 0.000 3.477 74 V HA 0.423 4.543 4.120 -0.000 0.000 0.297 74 V C -0.222 175.662 176.094 -0.350 0.000 1.433 74 V CA -0.094 61.935 62.300 -0.451 0.000 1.052 74 V CB -0.994 30.415 31.823 -0.691 0.000 0.895 74 V HN 0.858 nan 8.190 nan 0.000 0.438 75 Y N 0.952 120.903 120.300 -0.580 0.000 2.661 75 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 75 Y C -1.373 174.151 175.900 -0.627 0.000 1.186 75 Y CA -1.207 56.519 58.100 -0.623 0.000 1.137 75 Y CB 1.741 39.696 38.460 -0.843 0.000 1.354 75 Y HN 0.358 nan 8.280 nan 0.000 0.469 76 M N 3.546 122.203 119.600 -1.571 0.000 2.365 76 M HA 0.969 5.449 4.480 -0.000 0.000 0.287 76 M C -1.278 174.421 176.300 -1.000 0.000 1.154 76 M CA -0.391 54.338 55.300 -0.952 0.000 0.941 76 M CB 2.421 34.694 32.600 -0.546 0.000 1.704 76 M HN 0.944 nan 8.290 nan 0.000 0.479 77 G N 1.391 109.922 108.800 -0.449 0.000 2.684 77 G HA2 0.722 4.682 3.960 -0.000 0.000 0.290 77 G HA3 0.722 4.682 3.960 -0.000 0.000 0.290 77 G C -2.099 172.825 174.900 0.039 0.000 1.425 77 G CA -0.736 44.267 45.100 -0.162 0.000 0.822 77 G HN 0.811 nan 8.290 nan 0.000 0.482 78 E N -0.939 119.315 120.200 0.090 0.000 2.320 78 E HA 0.672 5.022 4.350 -0.000 0.000 0.264 78 E C -1.587 175.150 176.600 0.228 0.000 0.923 78 E CA -0.841 55.606 56.400 0.077 0.000 0.796 78 E CB 2.635 32.294 29.700 -0.069 0.000 1.262 78 E HN 0.617 nan 8.360 nan 0.000 0.428 79 Y N -2.055 118.177 120.300 -0.113 0.000 2.558 79 Y HA 0.505 5.055 4.550 0.000 0.000 0.333 79 Y C -1.253 174.568 175.900 -0.132 0.000 1.125 79 Y CA -1.252 56.829 58.100 -0.032 0.000 1.039 79 Y CB 0.413 38.921 38.460 0.080 0.000 1.331 79 Y HN 0.453 nan 8.280 nan 0.000 0.456 80 H N -0.261 118.951 119.070 0.238 0.000 2.567 80 H HA 0.448 5.004 4.556 -0.000 0.000 0.345 80 H C 0.984 176.408 175.328 0.160 0.000 1.169 80 H CA -0.158 55.975 56.048 0.142 0.000 1.227 80 H CB 2.081 31.878 29.762 0.059 0.000 1.607 80 H HN 0.908 nan 8.280 nan 0.000 0.534 81 T N -0.518 114.042 114.554 0.010 0.000 2.896 81 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 81 T C 0.672 175.361 174.700 -0.018 0.000 1.050 81 T CA 1.379 63.332 62.100 -0.244 0.000 1.140 81 T CB 0.026 68.686 68.868 -0.347 0.000 0.877 81 T HN 0.560 nan 8.240 nan 0.000 0.457 82 T N 0.582 115.165 114.554 0.050 0.000 2.993 82 T HA 0.532 4.882 4.350 -0.000 0.000 0.312 82 T C -1.591 173.135 174.700 0.044 0.000 1.115 82 T CA -0.827 61.299 62.100 0.043 0.000 1.027 82 T CB 1.275 70.147 68.868 0.006 0.000 1.116 82 T HN 0.564 nan 8.240 nan 0.000 0.464 83 N N 1.373 120.091 118.700 0.030 0.000 3.348 83 N HA 0.192 4.932 4.740 -0.000 0.000 0.233 83 N C 0.661 176.171 175.510 0.000 0.000 1.440 83 N CA -0.106 52.935 53.050 -0.016 0.000 0.887 83 N CB 1.225 39.671 38.487 -0.068 0.000 1.410 83 N HN 0.540 nan 8.380 nan 0.000 0.502 84 S N -0.615 115.075 115.700 -0.017 0.000 2.501 84 S HA -0.031 4.439 4.470 -0.000 0.000 0.220 84 S C 0.954 175.558 174.600 0.007 0.000 0.997 84 S CA 0.512 58.712 58.200 -0.000 0.000 0.919 84 S CB 0.055 63.250 63.200 -0.008 0.000 0.778 84 S HN 0.590 nan 8.310 nan 0.000 0.523 85 D N 0.726 121.121 120.400 -0.008 0.000 2.363 85 D HA -0.039 4.601 4.640 -0.000 0.000 0.220 85 D C 1.147 177.459 176.300 0.020 0.000 0.994 85 D CA 0.395 54.394 54.000 -0.002 0.000 0.890 85 D CB -0.056 40.726 40.800 -0.030 0.000 0.906 85 D HN 0.140 nan 8.370 nan 0.000 0.530 86 Q N -0.801 119.027 119.800 0.047 0.000 1.914 86 Q HA -0.268 4.072 4.340 -0.000 0.000 0.171 86 Q C 1.753 177.774 176.000 0.034 0.000 2.928 86 Q CA 2.549 58.411 55.803 0.099 0.000 0.246 86 Q CB -1.834 26.984 28.738 0.134 0.000 0.256 86 Q HN 0.338 nan 8.270 nan 0.000 0.386 87 T N 0.699 115.221 114.554 -0.054 0.000 2.788 87 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 87 T C 1.488 175.946 174.700 -0.403 0.000 1.044 87 T CA 1.646 63.582 62.100 -0.273 0.000 1.139 87 T CB -0.134 68.667 68.868 -0.110 0.000 0.867 87 T HN 0.277 nan 8.240 nan 0.000 0.454 88 K N 0.775 121.095 120.400 -0.132 0.000 2.525 88 K HA 0.205 4.525 4.320 -0.000 0.000 0.192 88 K C 1.357 178.040 176.600 0.139 0.000 1.029 88 K CA 0.213 56.510 56.287 0.017 0.000 1.029 88 K CB -0.002 32.520 32.500 0.037 0.000 0.814 88 K HN 0.342 nan 8.250 nan 0.000 0.503 89 L N 0.575 121.813 121.223 0.024 0.000 2.591 89 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 89 L C -0.062 177.025 176.870 0.363 0.000 1.133 89 L CA -0.043 54.939 54.840 0.236 0.000 0.880 89 L CB -0.051 42.168 42.059 0.267 0.000 1.033 89 L HN 0.083 nan 8.230 nan 0.000 0.450 90 F N -2.453 117.667 119.950 0.283 0.000 2.693 90 F HA 0.782 5.309 4.527 0.000 0.000 0.309 90 F C -0.751 175.129 175.800 0.133 0.000 1.129 90 F CA -1.560 56.540 58.000 0.168 0.000 0.948 90 F CB 0.581 39.733 39.000 0.255 0.000 1.315 90 F HN -0.281 nan 8.300 nan 0.000 0.447 91 A N 1.318 124.252 122.820 0.189 0.000 2.311 91 A HA 0.945 5.265 4.320 -0.000 0.000 0.334 91 A C -0.626 177.059 177.584 0.168 0.000 1.139 91 A CA -0.136 52.014 52.037 0.188 0.000 0.830 91 A CB 1.068 20.182 19.000 0.191 0.000 1.234 91 A HN 1.840 nan 8.150 nan 0.000 0.483 92 S N -0.356 115.413 115.700 0.115 0.000 2.548 92 S HA 0.718 5.188 4.470 -0.000 0.000 0.278 92 S C -0.987 173.622 174.600 0.015 0.000 1.150 92 S CA -0.558 57.459 58.200 -0.305 0.000 0.907 92 S CB 0.057 62.597 63.200 -1.099 0.000 1.108 92 S HN 1.819 nan 8.310 nan 0.000 0.459 93 W N 0.355 121.419 121.300 -0.392 0.000 3.018 93 W HA 0.819 5.479 4.660 0.000 0.000 0.382 93 W C -1.456 174.919 176.519 -0.240 0.000 1.161 93 W CA -0.989 56.136 57.345 -0.367 0.000 1.144 93 W CB 0.396 29.366 29.460 -0.816 0.000 1.499 93 W HN 0.635 nan 8.180 nan 0.000 0.596 94 T N 1.375 115.903 114.554 -0.043 0.000 2.770 94 T HA 0.488 4.838 4.350 -0.000 0.000 0.283 94 T C -0.183 174.528 174.700 0.018 0.000 0.988 94 T CA -0.577 61.491 62.100 -0.053 0.000 0.957 94 T CB 0.934 69.822 68.868 0.032 0.000 0.930 94 T HN 0.443 nan 8.240 nan 0.000 0.443 95 I N 3.603 124.160 120.570 -0.022 0.000 2.741 95 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 95 I C 0.886 177.079 176.117 0.127 0.000 1.192 95 I CA 0.741 62.095 61.300 0.090 0.000 1.426 95 I CB 0.020 38.092 38.000 0.118 0.000 1.367 95 I HN 0.914 nan 8.210 nan 0.000 0.563 96 S N 4.439 120.215 115.700 0.127 0.000 2.611 96 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 96 S C -0.496 174.097 174.600 -0.012 0.000 1.131 96 S CA -0.287 57.975 58.200 0.103 0.000 0.826 96 S CB 1.396 64.660 63.200 0.108 0.000 1.095 96 S HN 0.690 nan 8.310 nan 0.000 0.461 97 A N 1.063 123.850 122.820 -0.054 0.000 2.630 97 A HA 0.444 4.764 4.320 -0.000 0.000 0.290 97 A C 1.099 178.553 177.584 -0.216 0.000 1.267 97 A CA -0.511 51.442 52.037 -0.139 0.000 0.950 97 A CB -0.276 18.707 19.000 -0.028 0.000 1.144 97 A HN 0.683 nan 8.150 nan 0.000 0.527 98 R N -0.350 120.014 120.500 -0.225 0.000 2.359 98 R HA 0.204 4.544 4.340 -0.000 0.000 0.231 98 R C 1.022 177.179 176.300 -0.239 0.000 0.913 98 R CA -0.084 55.838 56.100 -0.296 0.000 1.075 98 R CB 0.255 30.360 30.300 -0.325 0.000 1.087 98 R HN 0.332 nan 8.270 nan 0.000 0.515 99 R N -0.199 120.195 120.500 -0.177 0.000 2.334 99 R HA 0.269 4.609 4.340 -0.000 0.000 0.212 99 R C 0.092 176.283 176.300 -0.181 0.000 0.897 99 R CA 0.373 56.388 56.100 -0.142 0.000 1.056 99 R CB 0.639 30.909 30.300 -0.050 0.000 1.046 99 R HN 0.005 nan 8.270 nan 0.000 0.513 100 M N 0.427 119.899 119.600 -0.214 0.000 2.259 100 M HA 0.133 4.613 4.480 -0.000 0.000 0.304 100 M C 0.954 177.133 176.300 -0.202 0.000 1.019 100 M CA -0.294 54.887 55.300 -0.199 0.000 0.922 100 M CB 2.075 34.547 32.600 -0.215 0.000 1.600 100 M HN -0.227 nan 8.290 nan 0.000 0.433 101 V N 4.343 124.162 119.914 -0.159 0.000 2.307 101 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 101 V C 1.946 178.006 176.094 -0.057 0.000 1.045 101 V CA 2.196 64.418 62.300 -0.130 0.000 1.024 101 V CB -0.086 31.754 31.823 0.029 0.000 0.651 101 V HN 0.946 nan 8.190 nan 0.000 0.449 102 Q N -1.042 118.732 119.800 -0.043 0.000 2.029 102 Q HA -0.297 4.043 4.340 -0.000 0.000 0.209 102 Q C 2.369 178.344 176.000 -0.041 0.000 0.999 102 Q CA 2.332 58.120 55.803 -0.025 0.000 0.857 102 Q CB -0.364 28.351 28.738 -0.039 0.000 0.926 102 Q HN 0.485 nan 8.270 nan 0.000 0.415 103 M N 0.287 119.839 119.600 -0.079 0.000 2.117 103 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 103 M C 2.141 178.405 176.300 -0.061 0.000 1.065 103 M CA 1.640 56.892 55.300 -0.080 0.000 1.114 103 M CB -0.720 31.819 32.600 -0.102 0.000 1.361 103 M HN 0.140 nan 8.290 nan 0.000 0.408 104 R N -0.451 119.979 120.500 -0.116 0.000 2.080 104 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 104 R C 2.353 178.645 176.300 -0.013 0.000 1.137 104 R CA 1.909 57.916 56.100 -0.154 0.000 0.943 104 R CB -0.314 29.755 30.300 -0.386 0.000 0.846 104 R HN 0.274 nan 8.270 nan 0.000 0.431 105 R N 0.400 120.948 120.500 0.080 0.000 2.096 105 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 105 R C 2.119 178.510 176.300 0.151 0.000 1.127 105 R CA 1.627 57.845 56.100 0.197 0.000 0.968 105 R CB 0.048 30.476 30.300 0.214 0.000 0.861 105 R HN 0.207 nan 8.270 nan 0.000 0.440 106 K N 0.302 120.774 120.400 0.120 0.000 2.002 106 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 106 K C 2.148 178.911 176.600 0.271 0.000 1.048 106 K CA 1.435 57.833 56.287 0.185 0.000 0.930 106 K CB -0.257 32.223 32.500 -0.032 0.000 0.714 106 K HN 0.211 nan 8.250 nan 0.000 0.438 107 L N 1.134 122.486 121.223 0.215 0.000 2.042 107 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 107 L C 1.947 179.005 176.870 0.313 0.000 1.076 107 L CA 1.298 56.333 54.840 0.324 0.000 0.749 107 L CB -0.398 41.794 42.059 0.221 0.000 0.893 107 L HN 0.226 nan 8.230 nan 0.000 0.432 108 E N 0.015 120.327 120.200 0.187 0.000 2.533 108 E HA -0.122 4.228 4.350 -0.000 0.000 0.201 108 E C 1.921 178.644 176.600 0.205 0.000 1.097 108 E CA 0.270 56.816 56.400 0.242 0.000 0.887 108 E CB -0.034 29.828 29.700 0.270 0.000 0.855 108 E HN 0.561 nan 8.360 nan 0.000 0.540 109 I N 0.090 120.632 120.570 -0.047 0.000 3.059 109 I HA -0.079 4.091 4.170 -0.000 0.000 0.270 109 I C 0.032 175.783 176.117 -0.611 0.000 1.238 109 I CA 0.365 61.419 61.300 -0.410 0.000 1.478 109 I CB 0.300 37.887 38.000 -0.689 0.000 1.097 109 I HN -0.045 nan 8.210 nan 0.000 0.455 110 F N -0.997 119.085 119.950 0.219 0.000 2.508 110 F HA 0.282 4.809 4.527 0.000 0.000 0.325 110 F C 1.427 177.372 175.800 0.241 0.000 1.090 110 F CA -0.741 57.384 58.000 0.209 0.000 0.945 110 F CB 1.055 40.196 39.000 0.235 0.000 1.156 110 F HN -0.350 nan 8.300 nan 0.000 0.463 111 T N 0.111 114.841 114.554 0.294 0.000 2.812 111 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 111 T C -0.437 174.211 174.700 -0.086 0.000 1.042 111 T CA 1.457 63.577 62.100 0.033 0.000 1.140 111 T CB -0.217 68.424 68.868 -0.378 0.000 0.870 111 T HN 0.307 nan 8.240 nan 0.000 0.445 112 Y N 0.461 121.036 120.300 0.458 0.000 2.462 112 Y HA 0.606 5.156 4.550 0.000 0.000 0.346 112 Y C -0.340 175.882 175.900 0.536 0.000 0.976 112 Y CA -1.991 56.360 58.100 0.419 0.000 1.044 112 Y CB 1.641 40.262 38.460 0.269 0.000 1.230 112 Y HN -0.098 nan 8.280 nan 0.000 0.455 113 V N -0.079 120.192 119.914 0.596 0.000 3.049 113 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 113 V C -1.074 175.142 176.094 0.204 0.000 1.148 113 V CA -1.219 61.337 62.300 0.427 0.000 0.990 113 V CB 2.308 34.394 31.823 0.438 0.000 1.039 113 V HN 0.867 nan 8.190 nan 0.000 0.430 114 R N 2.650 123.162 120.500 0.020 0.000 2.574 114 R HA 0.829 5.169 4.340 -0.000 0.000 0.288 114 R C -1.958 174.195 176.300 -0.246 0.000 1.004 114 R CA -0.401 55.440 56.100 -0.432 0.000 0.895 114 R CB 2.018 32.033 30.300 -0.474 0.000 1.191 114 R HN 1.122 nan 8.270 nan 0.000 0.444 115 F N -0.378 119.610 119.950 0.064 0.000 2.829 115 F HA 0.384 4.911 4.527 -0.000 0.000 0.319 115 F C -1.656 174.290 175.800 0.242 0.000 1.153 115 F CA -1.467 56.611 58.000 0.130 0.000 0.912 115 F CB 0.462 39.519 39.000 0.096 0.000 1.292 115 F HN 0.266 nan 8.300 nan 0.000 0.447 116 D N 1.025 121.702 120.400 0.462 0.000 2.348 116 D HA 0.643 5.283 4.640 -0.000 0.000 0.249 116 D C -0.726 175.702 176.300 0.212 0.000 1.110 116 D CA -0.158 54.026 54.000 0.306 0.000 0.967 116 D CB 2.320 43.250 40.800 0.217 0.000 1.139 116 D HN 0.449 nan 8.370 nan 0.000 0.466 117 V N 0.523 120.467 119.914 0.050 0.000 2.638 117 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 117 V C -0.125 175.859 176.094 -0.184 0.000 1.052 117 V CA -0.886 61.322 62.300 -0.153 0.000 0.885 117 V CB 1.978 33.592 31.823 -0.349 0.000 0.999 117 V HN 0.466 nan 8.190 nan 0.000 0.424 118 E N 3.713 123.798 120.200 -0.191 0.000 2.081 118 E HA 0.514 4.864 4.350 -0.000 0.000 0.281 118 E C -1.278 175.250 176.600 -0.121 0.000 0.986 118 E CA -0.405 55.917 56.400 -0.131 0.000 0.796 118 E CB 1.494 31.128 29.700 -0.111 0.000 1.085 118 E HN 0.529 nan 8.360 nan 0.000 0.398 119 V N 4.486 124.334 119.914 -0.110 0.000 2.407 119 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 119 V C 0.015 176.039 176.094 -0.117 0.000 1.037 119 V CA -0.441 61.798 62.300 -0.101 0.000 0.900 119 V CB 1.541 33.287 31.823 -0.129 0.000 0.983 119 V HN 0.727 nan 8.190 nan 0.000 0.459 120 T N 5.136 119.606 114.554 -0.140 0.000 2.861 120 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 120 T C -0.891 173.735 174.700 -0.123 0.000 1.003 120 T CA -0.233 61.822 62.100 -0.076 0.000 0.977 120 T CB 1.142 69.983 68.868 -0.045 0.000 0.996 120 T HN 0.276 nan 8.240 nan 0.000 0.448 121 F N 1.490 121.457 119.950 0.029 0.000 2.458 121 F HA 0.614 5.141 4.527 -0.000 0.000 0.336 121 F C -0.099 175.644 175.800 -0.095 0.000 1.114 121 F CA -0.965 57.037 58.000 0.004 0.000 0.987 121 F CB 1.712 40.647 39.000 -0.108 0.000 1.130 121 F HN 0.187 nan 8.300 nan 0.000 0.458 122 V N 5.518 125.559 119.914 0.213 0.000 2.350 122 V HA 0.427 4.547 4.120 -0.000 0.000 0.285 122 V C -0.148 175.954 176.094 0.012 0.000 1.014 122 V CA -0.607 61.732 62.300 0.066 0.000 0.831 122 V CB 1.336 33.258 31.823 0.166 0.000 1.000 122 V HN 0.544 nan 8.190 nan 0.000 0.433 123 I N 5.039 125.529 120.570 -0.134 0.000 2.404 123 I HA 0.647 4.817 4.170 -0.000 0.000 0.293 123 I C 0.153 176.297 176.117 0.046 0.000 0.992 123 I CA -0.208 61.036 61.300 -0.094 0.000 1.149 123 I CB 2.359 40.184 38.000 -0.292 0.000 1.315 123 I HN 0.702 nan 8.210 nan 0.000 0.446 124 T N 1.064 115.642 114.554 0.040 0.000 2.903 124 T HA 0.693 5.043 4.350 -0.000 0.000 0.299 124 T C -0.589 174.143 174.700 0.053 0.000 1.093 124 T CA -0.741 61.404 62.100 0.075 0.000 1.002 124 T CB 1.980 70.876 68.868 0.046 0.000 1.127 124 T HN 0.425 nan 8.240 nan 0.000 0.488 125 S N 0.900 116.646 115.700 0.077 0.000 2.570 125 S HA 0.794 5.264 4.470 -0.000 0.000 0.286 125 S C -1.039 173.576 174.600 0.025 0.000 1.099 125 S CA -1.168 57.064 58.200 0.053 0.000 0.913 125 S CB 1.789 65.062 63.200 0.120 0.000 1.085 125 S HN 1.074 nan 8.310 nan 0.000 0.480 126 K N 0.684 121.082 120.400 -0.002 0.000 2.482 126 K HA 0.509 4.829 4.320 -0.000 0.000 0.257 126 K C -1.330 175.266 176.600 -0.007 0.000 0.969 126 K CA -0.921 55.365 56.287 -0.002 0.000 0.842 126 K CB 1.705 34.199 32.500 -0.009 0.000 1.359 126 K HN 0.580 nan 8.250 nan 0.000 0.441 127 Q N 1.909 121.707 119.800 -0.003 0.000 2.256 127 Q HA 0.120 4.460 4.340 -0.000 0.000 0.254 127 Q C -0.908 175.093 176.000 0.003 0.000 0.916 127 Q CA -0.533 55.267 55.803 -0.004 0.000 0.932 127 Q CB 1.100 29.836 28.738 -0.004 0.000 1.207 127 Q HN 0.517 nan 8.270 nan 0.000 0.426 128 D N 2.720 123.126 120.400 0.011 0.000 2.382 128 D HA -0.024 4.616 4.640 -0.000 0.000 0.240 128 D C -0.268 176.039 176.300 0.011 0.000 1.146 128 D CA 0.150 54.163 54.000 0.021 0.000 0.897 128 D CB 0.827 41.653 40.800 0.042 0.000 1.197 128 D HN 0.482 nan 8.370 nan 0.000 0.432 129 Q N 0.324 120.131 119.800 0.011 0.000 2.332 129 Q HA 0.482 4.822 4.340 -0.000 0.000 0.263 129 Q C -0.220 175.782 176.000 0.004 0.000 0.979 129 Q CA 0.001 55.807 55.803 0.006 0.000 0.885 129 Q CB 0.836 29.578 28.738 0.005 0.000 1.218 129 Q HN 0.548 nan 8.270 nan 0.000 0.405 130 G N 0.846 109.646 108.800 0.001 0.000 2.495 130 G HA2 0.277 4.237 3.960 -0.000 0.000 0.294 130 G HA3 0.277 4.237 3.960 -0.000 0.000 0.294 130 G C 0.047 174.946 174.900 -0.002 0.000 1.397 130 G CA -0.066 45.033 45.100 -0.001 0.000 0.790 130 G HN 0.558 nan 8.290 nan 0.000 0.486 131 T N -1.745 112.808 114.554 -0.002 0.000 2.812 131 T HA 0.037 4.387 4.350 -0.000 0.000 0.264 131 T C 1.162 175.861 174.700 -0.003 0.000 1.042 131 T CA 1.455 63.553 62.100 -0.003 0.000 1.140 131 T CB -0.130 68.736 68.868 -0.003 0.000 0.870 131 T HN 0.619 nan 8.240 nan 0.000 0.445 132 Q N 0.516 120.314 119.800 -0.003 0.000 2.290 132 Q HA 0.482 4.822 4.340 -0.000 0.000 0.259 132 Q C -0.196 175.802 176.000 -0.004 0.000 0.941 132 Q CA -0.448 55.352 55.803 -0.004 0.000 0.912 132 Q CB 1.044 29.779 28.738 -0.004 0.000 1.244 132 Q HN 0.413 nan 8.270 nan 0.000 0.441 133 L N 2.900 124.121 121.223 -0.004 0.000 2.966 133 L HA 0.405 4.745 4.340 -0.000 0.000 0.262 133 L C 0.811 177.678 176.870 -0.005 0.000 1.165 133 L CA -0.204 54.634 54.840 -0.004 0.000 0.978 133 L CB 1.053 43.110 42.059 -0.003 0.000 1.337 133 L HN 0.747 nan 8.230 nan 0.000 0.563 134 G N 1.177 109.974 108.800 -0.006 0.000 2.349 134 G HA2 0.488 4.448 3.960 -0.000 0.000 0.281 134 G HA3 0.488 4.448 3.960 -0.000 0.000 0.281 134 G C -0.548 174.347 174.900 -0.008 0.000 1.182 134 G CA 0.076 45.172 45.100 -0.006 0.000 0.899 134 G HN 0.294 nan 8.290 nan 0.000 0.455 135 Q N 0.633 120.428 119.800 -0.009 0.000 2.685 135 Q HA 0.525 4.865 4.340 -0.000 0.000 0.301 135 Q C -1.941 174.052 176.000 -0.012 0.000 0.924 135 Q CA -1.006 54.790 55.803 -0.012 0.000 0.755 135 Q CB 1.922 30.651 28.738 -0.015 0.000 1.470 135 Q HN 0.265 nan 8.270 nan 0.000 0.434 136 D N 0.763 121.155 120.400 -0.014 0.000 2.552 136 D HA 0.303 4.943 4.640 -0.000 0.000 0.285 136 D C -1.477 174.812 176.300 -0.018 0.000 1.206 136 D CA -0.361 53.630 54.000 -0.014 0.000 0.826 136 D CB 0.932 41.725 40.800 -0.012 0.000 1.179 136 D HN 0.547 nan 8.370 nan 0.000 0.508 137 M N 2.462 122.049 119.600 -0.022 0.000 2.162 137 M HA 0.438 4.918 4.480 -0.000 0.000 0.356 137 M C -2.210 174.073 176.300 -0.027 0.000 1.303 137 M CA -1.376 53.907 55.300 -0.028 0.000 1.116 137 M CB 0.767 33.346 32.600 -0.036 0.000 1.632 137 M HN 0.077 nan 8.290 nan 0.000 0.469 138 P HA 0.300 nan 4.420 nan 0.000 0.275 138 P C -2.651 174.629 177.300 -0.033 0.000 1.270 138 P CA -0.719 62.364 63.100 -0.029 0.000 0.791 138 P CB -0.540 31.142 31.700 -0.029 0.000 1.089 139 P HA 0.068 nan 4.420 nan 0.000 0.265 139 P C -0.646 176.628 177.300 -0.043 0.000 1.193 139 P CA 0.416 63.489 63.100 -0.044 0.000 0.765 139 P CB 0.190 31.851 31.700 -0.064 0.000 0.823 140 L N 2.792 124.000 121.223 -0.024 0.000 2.331 140 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 140 L C 0.600 177.456 176.870 -0.022 0.000 1.106 140 L CA 0.196 55.021 54.840 -0.026 0.000 0.824 140 L CB 0.470 42.547 42.059 0.030 0.000 1.142 140 L HN 0.318 nan 8.230 nan 0.000 0.443 141 T N 1.418 115.945 114.554 -0.045 0.000 2.792 141 T HA 0.450 4.800 4.350 -0.000 0.000 0.280 141 T C -0.599 174.131 174.700 0.050 0.000 0.990 141 T CA -0.674 61.459 62.100 0.055 0.000 0.960 141 T CB 0.816 69.722 68.868 0.062 0.000 0.939 141 T HN 0.398 nan 8.240 nan 0.000 0.439 142 H N 1.160 120.371 119.070 0.235 0.000 2.595 142 H HA 0.639 5.195 4.556 -0.000 0.000 0.346 142 H C -0.068 175.297 175.328 0.061 0.000 1.181 142 H CA -0.735 55.422 56.048 0.181 0.000 1.242 142 H CB 1.048 30.968 29.762 0.262 0.000 1.652 142 H HN 0.417 nan 8.280 nan 0.000 0.548 143 Q N 1.540 121.331 119.800 -0.016 0.000 2.292 143 Q HA 0.444 4.784 4.340 -0.000 0.000 0.270 143 Q C -1.477 174.395 176.000 -0.213 0.000 1.024 143 Q CA -0.552 55.050 55.803 -0.335 0.000 0.768 143 Q CB 1.349 29.809 28.738 -0.463 0.000 1.250 143 Q HN 0.599 nan 8.270 nan 0.000 0.447 144 I N 4.280 124.692 120.570 -0.264 0.000 2.378 144 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 144 I C -0.383 175.657 176.117 -0.129 0.000 0.992 144 I CA -0.592 60.577 61.300 -0.219 0.000 1.154 144 I CB 1.789 39.511 38.000 -0.464 0.000 1.315 144 I HN 0.601 nan 8.210 nan 0.000 0.448 145 M N 7.154 126.743 119.600 -0.019 0.000 2.327 145 M HA 0.402 4.882 4.480 -0.000 0.000 0.298 145 M C -1.941 174.355 176.300 -0.006 0.000 1.065 145 M CA -0.693 54.594 55.300 -0.023 0.000 0.916 145 M CB 2.149 34.712 32.600 -0.062 0.000 1.630 145 M HN 0.541 nan 8.290 nan 0.000 0.442 146 Y N 5.962 126.193 120.300 -0.115 0.000 2.328 146 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 146 Y C -1.469 174.349 175.900 -0.137 0.000 1.008 146 Y CA -0.965 57.067 58.100 -0.114 0.000 1.129 146 Y CB 0.816 39.241 38.460 -0.058 0.000 1.185 146 Y HN 0.621 nan 8.280 nan 0.000 0.476 147 I N 9.875 130.030 120.570 -0.691 0.000 2.371 147 I HA 0.312 4.482 4.170 -0.000 0.000 0.282 147 I C -2.396 173.227 176.117 -0.823 0.000 1.031 147 I CA -2.157 58.737 61.300 -0.676 0.000 1.180 147 I CB 1.168 38.890 38.000 -0.465 0.000 1.336 147 I HN 0.493 nan 8.210 nan 0.000 0.467 148 P HA 0.041 nan 4.420 nan 0.000 0.268 148 P C -2.326 174.798 177.300 -0.294 0.000 1.208 148 P CA -0.798 61.976 63.100 -0.542 0.000 0.777 148 P CB -0.241 31.269 31.700 -0.318 0.000 0.875 149 P HA -0.030 nan 4.420 nan 0.000 0.260 149 P C 0.802 178.021 177.300 -0.136 0.000 1.185 149 P CA 1.132 64.153 63.100 -0.131 0.000 0.763 149 P CB -0.050 31.600 31.700 -0.082 0.000 0.776 150 G N 2.056 110.771 108.800 -0.140 0.000 2.231 150 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.206 150 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.206 150 G C 0.425 175.242 174.900 -0.138 0.000 0.996 150 G CA -0.230 44.795 45.100 -0.124 0.000 0.645 150 G HN 0.867 nan 8.290 nan 0.000 0.498 151 G N 0.684 109.375 108.800 -0.183 0.000 2.507 151 G HA2 0.627 4.587 3.960 -0.000 0.000 0.271 151 G HA3 0.627 4.587 3.960 -0.000 0.000 0.271 151 G C -1.786 172.980 174.900 -0.222 0.000 1.189 151 G CA -0.596 44.383 45.100 -0.202 0.000 0.859 151 G HN 0.234 nan 8.290 nan 0.000 0.542 152 P HA 0.207 nan 4.420 nan 0.000 0.268 152 P C -0.335 176.723 177.300 -0.403 0.000 1.204 152 P CA -0.060 62.906 63.100 -0.224 0.000 0.768 152 P CB 0.904 32.522 31.700 -0.137 0.000 0.842 153 I N 4.875 125.209 120.570 -0.394 0.000 2.359 153 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 153 I C -2.025 173.704 176.117 -0.647 0.000 0.987 153 I CA -2.626 58.324 61.300 -0.583 0.000 1.225 153 I CB 1.570 39.356 38.000 -0.356 0.000 1.366 153 I HN 0.168 nan 8.210 nan 0.000 0.466 154 P HA 0.072 nan 4.420 nan 0.000 0.266 154 P C -0.393 176.646 177.300 -0.435 0.000 1.195 154 P CA 0.009 62.582 63.100 -0.878 0.000 0.768 154 P CB 0.557 31.433 31.700 -1.373 0.000 0.838 155 K N 0.376 120.655 120.400 -0.203 0.000 2.374 155 K HA 0.216 4.536 4.320 -0.000 0.000 0.202 155 K C 0.164 176.880 176.600 0.193 0.000 1.040 155 K CA 0.063 56.372 56.287 0.037 0.000 1.085 155 K CB 0.466 32.999 32.500 0.055 0.000 0.873 155 K HN 0.639 nan 8.250 nan 0.000 0.539 156 S N -1.763 114.035 115.700 0.163 0.000 2.615 156 S HA 0.062 4.532 4.470 -0.000 0.000 0.268 156 S C 0.678 175.495 174.600 0.360 0.000 1.146 156 S CA -0.661 57.759 58.200 0.367 0.000 0.818 156 S CB 0.894 64.248 63.200 0.257 0.000 1.111 156 S HN -0.116 nan 8.310 nan 0.000 0.465 157 V N -1.084 119.069 119.914 0.400 0.000 3.241 157 V HA 0.110 4.230 4.120 -0.000 0.000 0.269 157 V C 1.553 177.667 176.094 0.035 0.000 1.151 157 V CA 1.708 64.129 62.300 0.201 0.000 1.158 157 V CB -1.762 30.152 31.823 0.152 0.000 0.764 157 V HN 1.245 nan 8.190 nan 0.000 0.508 158 T N -3.814 110.842 114.554 0.171 0.000 3.132 158 T HA 0.175 4.525 4.350 -0.000 0.000 0.274 158 T C 0.447 175.280 174.700 0.223 0.000 1.011 158 T CA -0.248 61.938 62.100 0.142 0.000 0.899 158 T CB -0.321 68.609 68.868 0.104 0.000 1.089 158 T HN 0.513 nan 8.240 nan 0.000 0.543 159 D N 1.574 122.148 120.400 0.291 0.000 2.449 159 D HA -0.062 4.578 4.640 -0.000 0.000 0.236 159 D C 1.204 177.574 176.300 0.116 0.000 1.149 159 D CA -0.020 54.073 54.000 0.154 0.000 0.878 159 D CB 0.713 41.485 40.800 -0.047 0.000 1.198 159 D HN 0.494 nan 8.370 nan 0.000 0.446 160 Y N 1.379 121.710 120.300 0.052 0.000 2.384 160 Y HA -0.131 4.419 4.550 -0.000 0.000 0.289 160 Y C 2.142 178.042 175.900 -0.000 0.000 1.152 160 Y CA 1.143 59.266 58.100 0.039 0.000 1.258 160 Y CB -1.104 37.356 38.460 0.000 0.000 0.979 160 Y HN 0.288 nan 8.280 nan 0.000 0.549 161 T N 0.245 114.072 114.554 -1.212 0.000 2.822 161 T HA -0.231 4.119 4.350 -0.000 0.000 0.270 161 T C 0.793 175.148 174.700 -0.575 0.000 1.064 161 T CA 1.932 63.364 62.100 -1.113 0.000 1.131 161 T CB -0.558 67.563 68.868 -1.245 0.000 0.858 161 T HN 0.700 nan 8.240 nan 0.000 0.483 162 W N 1.380 122.497 121.300 -0.304 0.000 2.961 162 W HA 0.156 4.816 4.660 -0.000 0.000 0.240 162 W C 2.231 178.724 176.519 -0.043 0.000 1.305 162 W CA -0.325 56.924 57.345 -0.160 0.000 1.465 162 W CB -0.268 29.133 29.460 -0.099 0.000 1.135 162 W HN 0.346 nan 8.180 nan 0.000 0.688 163 Q N -0.025 119.849 119.800 0.122 0.000 2.364 163 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 163 Q C 1.256 177.323 176.000 0.111 0.000 0.977 163 Q CA 1.626 57.505 55.803 0.127 0.000 0.885 163 Q CB -0.466 28.333 28.738 0.102 0.000 0.941 163 Q HN 0.240 nan 8.270 nan 0.000 0.464 164 T N -1.313 113.272 114.554 0.052 0.000 3.669 164 T HA -0.259 4.091 4.350 -0.000 0.000 0.371 164 T C 1.053 175.782 174.700 0.048 0.000 0.763 164 T CA 0.507 62.627 62.100 0.033 0.000 1.877 164 T CB -2.183 66.739 68.868 0.090 0.000 1.799 164 T HN 0.527 nan 8.240 nan 0.000 0.720 165 S N -0.539 115.183 115.700 0.035 0.000 2.440 165 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 165 S C 1.603 176.220 174.600 0.027 0.000 1.010 165 S CA 1.432 59.655 58.200 0.038 0.000 0.972 165 S CB -0.244 62.976 63.200 0.033 0.000 0.774 165 S HN 0.746 nan 8.310 nan 0.000 0.501 166 T N 0.195 114.753 114.554 0.007 0.000 3.098 166 T HA 0.272 4.622 4.350 -0.000 0.000 0.256 166 T C 0.070 174.766 174.700 -0.006 0.000 0.921 166 T CA -0.494 61.606 62.100 0.001 0.000 0.916 166 T CB -0.116 68.744 68.868 -0.013 0.000 1.246 166 T HN 0.267 nan 8.240 nan 0.000 0.511 167 N N 3.158 121.835 118.700 -0.038 0.000 2.453 167 N HA 0.230 4.970 4.740 -0.000 0.000 0.253 167 N C -2.619 172.904 175.510 0.022 0.000 1.252 167 N CA -1.167 51.854 53.050 -0.048 0.000 0.917 167 N CB 0.357 38.764 38.487 -0.134 0.000 1.117 167 N HN 0.220 nan 8.380 nan 0.000 0.442 168 P HA 0.257 nan 4.420 nan 0.000 0.290 168 P C -0.838 176.510 177.300 0.080 0.000 1.276 168 P CA -0.259 62.900 63.100 0.098 0.000 0.808 168 P CB 1.131 32.909 31.700 0.130 0.000 0.966 169 S N 2.086 117.825 115.700 0.066 0.000 2.632 169 S HA 0.655 5.125 4.470 -0.000 0.000 0.289 169 S C -0.299 174.286 174.600 -0.025 0.000 1.115 169 S CA -0.652 57.537 58.200 -0.019 0.000 0.889 169 S CB 1.083 64.234 63.200 -0.083 0.000 1.116 169 S HN 0.337 nan 8.310 nan 0.000 0.486 170 I N 2.001 122.474 120.570 -0.161 0.000 2.466 170 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 170 I C -1.594 174.406 176.117 -0.196 0.000 1.026 170 I CA -0.420 60.848 61.300 -0.054 0.000 1.078 170 I CB 1.404 39.392 38.000 -0.019 0.000 1.249 170 I HN 0.466 nan 8.210 nan 0.000 0.429 171 F N 5.022 125.061 119.950 0.147 0.000 2.436 171 F HA 0.473 5.000 4.527 -0.000 0.000 0.340 171 F C -0.458 175.507 175.800 0.275 0.000 1.113 171 F CA -0.403 57.701 58.000 0.174 0.000 1.022 171 F CB 1.604 40.673 39.000 0.115 0.000 1.128 171 F HN 0.429 nan 8.300 nan 0.000 0.466 172 W N 2.926 124.354 121.300 0.214 0.000 3.256 172 W HA 0.629 5.289 4.660 -0.000 0.000 0.324 172 W C -1.716 174.924 176.519 0.203 0.000 1.196 172 W CA -0.586 56.860 57.345 0.169 0.000 1.206 172 W CB 2.015 31.538 29.460 0.105 0.000 1.385 172 W HN 0.351 nan 8.180 nan 0.000 0.522 173 T N 4.387 118.517 114.554 -0.707 0.000 2.823 173 T HA 0.261 4.611 4.350 -0.000 0.000 0.279 173 T C -0.481 173.390 174.700 -1.382 0.000 0.998 173 T CA -0.655 61.022 62.100 -0.706 0.000 0.994 173 T CB 1.397 70.061 68.868 -0.341 0.000 0.960 173 T HN 0.381 nan 8.240 nan 0.000 0.448 174 E N 0.835 120.486 120.200 -0.916 0.000 2.437 174 E HA 0.306 4.656 4.350 -0.000 0.000 0.263 174 E C 1.203 177.582 176.600 -0.367 0.000 1.030 174 E CA 0.739 56.725 56.400 -0.691 0.000 0.934 174 E CB 0.318 29.939 29.700 -0.131 0.000 0.943 174 E HN 0.989 nan 8.360 nan 0.000 0.444 175 G N 2.577 111.304 108.800 -0.122 0.000 2.254 175 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.225 175 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.225 175 G C 0.337 175.254 174.900 0.029 0.000 1.003 175 G CA -0.184 44.902 45.100 -0.024 0.000 0.622 175 G HN 0.514 nan 8.290 nan 0.000 0.507 176 N N 0.955 119.656 118.700 0.002 0.000 2.448 176 N HA 0.605 5.345 4.740 -0.000 0.000 0.274 176 N C 0.717 176.466 175.510 0.398 0.000 1.239 176 N CA 0.266 53.404 53.050 0.147 0.000 0.982 176 N CB 0.883 39.410 38.487 0.065 0.000 1.199 176 N HN 0.666 nan 8.380 nan 0.000 0.576 177 A N 0.988 124.005 122.820 0.329 0.000 2.483 177 A HA 0.271 4.591 4.320 -0.000 0.000 0.238 177 A C -2.086 175.699 177.584 0.334 0.000 1.070 177 A CA -0.662 51.536 52.037 0.269 0.000 0.770 177 A CB -0.680 18.420 19.000 0.167 0.000 1.008 177 A HN 0.381 nan 8.150 nan 0.000 0.497 178 P HA 0.213 nan 4.420 nan 0.000 0.266 178 P C -2.425 174.791 177.300 -0.141 0.000 1.195 178 P CA -0.547 62.470 63.100 -0.139 0.000 0.768 178 P CB -0.214 31.429 31.700 -0.095 0.000 0.838 179 P HA 0.304 nan 4.420 nan 0.000 0.272 179 P C -0.496 176.843 177.300 0.065 0.000 1.223 179 P CA -0.038 63.003 63.100 -0.099 0.000 0.784 179 P CB 0.648 32.231 31.700 -0.194 0.000 0.923 180 R N 1.802 122.362 120.500 0.101 0.000 2.663 180 R HA 0.721 5.061 4.340 -0.000 0.000 0.267 180 R C -1.822 174.530 176.300 0.087 0.000 1.038 180 R CA -0.662 55.489 56.100 0.086 0.000 0.886 180 R CB 1.108 31.430 30.300 0.036 0.000 1.249 180 R HN 0.445 nan 8.270 nan 0.000 0.463 181 M N 0.213 119.850 119.600 0.061 0.000 2.643 181 M HA 0.384 4.864 4.480 -0.000 0.000 0.276 181 M C -1.226 175.078 176.300 0.007 0.000 1.200 181 M CA -0.688 54.640 55.300 0.048 0.000 0.863 181 M CB 1.973 34.615 32.600 0.071 0.000 1.711 181 M HN 0.307 nan 8.290 nan 0.000 0.492 182 S N 0.990 116.694 115.700 0.008 0.000 2.578 182 S HA 0.870 5.340 4.470 -0.000 0.000 0.283 182 S C -0.878 173.715 174.600 -0.012 0.000 1.195 182 S CA -0.538 57.656 58.200 -0.011 0.000 1.050 182 S CB 0.838 64.048 63.200 0.017 0.000 1.012 182 S HN 0.503 nan 8.310 nan 0.000 0.511 183 I N 4.484 125.033 120.570 -0.034 0.000 2.465 183 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 183 I C -2.073 174.064 176.117 0.034 0.000 1.014 183 I CA -2.146 59.133 61.300 -0.034 0.000 1.093 183 I CB 1.918 39.851 38.000 -0.113 0.000 1.267 183 I HN 0.400 nan 8.210 nan 0.000 0.431 184 P HA 0.108 nan 4.420 nan 0.000 0.279 184 P C -0.456 176.940 177.300 0.161 0.000 1.282 184 P CA -0.418 62.753 63.100 0.119 0.000 0.788 184 P CB 0.501 32.254 31.700 0.089 0.000 1.139 185 F N 1.027 120.993 119.950 0.026 0.000 2.519 185 F HA 0.134 4.661 4.527 -0.000 0.000 0.375 185 F C 1.080 176.825 175.800 -0.092 0.000 1.084 185 F CA -0.146 57.808 58.000 -0.077 0.000 1.147 185 F CB -0.531 38.370 39.000 -0.166 0.000 1.088 185 F HN 0.141 nan 8.300 nan 0.000 0.555 186 I N 3.866 124.148 120.570 -0.479 0.000 3.883 186 I HA 0.008 4.178 4.170 -0.000 0.000 0.326 186 I C 1.011 176.814 176.117 -0.523 0.000 1.283 186 I CA 0.061 61.143 61.300 -0.364 0.000 1.161 186 I CB -0.222 37.737 38.000 -0.068 0.000 1.012 186 I HN 0.546 nan 8.210 nan 0.000 0.421 187 S N 0.428 115.426 115.700 -1.171 0.000 2.579 187 S HA 0.123 4.593 4.470 -0.000 0.000 0.275 187 S C 1.335 175.670 174.600 -0.441 0.000 1.345 187 S CA -0.134 57.614 58.200 -0.753 0.000 1.031 187 S CB 0.822 63.453 63.200 -0.947 0.000 0.892 187 S HN 0.281 nan 8.310 nan 0.000 0.529 188 I N 2.344 122.777 120.570 -0.229 0.000 2.617 188 I HA 0.102 4.272 4.170 -0.000 0.000 0.256 188 I C 1.472 177.520 176.117 -0.115 0.000 1.167 188 I CA 0.497 61.714 61.300 -0.138 0.000 1.469 188 I CB -0.427 37.517 38.000 -0.093 0.000 1.098 188 I HN 0.693 nan 8.210 nan 0.000 0.436 189 G N -0.364 108.365 108.800 -0.118 0.000 2.568 189 G HA2 0.092 4.052 3.960 -0.000 0.000 0.293 189 G HA3 0.092 4.052 3.960 -0.000 0.000 0.293 189 G C 0.096 174.999 174.900 0.005 0.000 1.347 189 G CA -0.354 44.707 45.100 -0.065 0.000 1.039 189 G HN 0.114 nan 8.290 nan 0.000 0.523 190 N N -0.343 118.339 118.700 -0.030 0.000 2.412 190 N HA 0.406 5.146 4.740 -0.000 0.000 0.184 190 N C 0.202 175.673 175.510 -0.065 0.000 1.101 190 N CA 0.806 53.839 53.050 -0.030 0.000 0.881 190 N CB 0.648 39.038 38.487 -0.162 0.000 0.969 190 N HN 0.663 nan 8.380 nan 0.000 0.459 191 A N -0.602 122.227 122.820 0.014 0.000 2.594 191 A HA 0.454 4.774 4.320 -0.000 0.000 0.296 191 A C -1.670 176.027 177.584 0.189 0.000 1.061 191 A CA -0.766 51.272 52.037 0.001 0.000 0.689 191 A CB 0.428 19.292 19.000 -0.227 0.000 1.280 191 A HN 0.038 nan 8.150 nan 0.000 0.406 192 Y N 0.783 121.279 120.300 0.326 0.000 2.497 192 Y HA 0.417 4.967 4.550 0.000 0.000 0.334 192 Y C 1.321 177.383 175.900 0.271 0.000 1.199 192 Y CA 0.675 58.901 58.100 0.211 0.000 1.425 192 Y CB 1.149 39.678 38.460 0.115 0.000 1.291 192 Y HN 0.573 nan 8.280 nan 0.000 0.562 193 S N 2.682 118.631 115.700 0.415 0.000 2.433 193 S HA 0.272 4.742 4.470 -0.000 0.000 0.310 193 S C 0.631 175.438 174.600 0.345 0.000 1.097 193 S CA -0.803 57.667 58.200 0.451 0.000 1.103 193 S CB 0.210 63.630 63.200 0.365 0.000 0.992 193 S HN 0.666 nan 8.310 nan 0.000 0.469 194 N N 3.259 122.104 118.700 0.242 0.000 2.446 194 N HA 0.194 4.934 4.740 -0.000 0.000 0.179 194 N C -0.808 174.442 175.510 -0.434 0.000 1.054 194 N CA 0.704 53.723 53.050 -0.053 0.000 0.905 194 N CB 0.046 38.457 38.487 -0.127 0.000 0.973 194 N HN 0.538 nan 8.380 nan 0.000 0.448 195 F N -0.959 119.087 119.950 0.160 0.000 2.588 195 F HA 0.347 4.874 4.527 -0.000 0.000 0.310 195 F C -0.928 174.977 175.800 0.174 0.000 1.082 195 F CA -1.140 56.930 58.000 0.117 0.000 0.929 195 F CB 1.754 40.766 39.000 0.020 0.000 1.254 195 F HN -0.227 nan 8.300 nan 0.000 0.455 196 Y N 2.032 122.395 120.300 0.104 0.000 2.294 196 Y HA 0.284 4.834 4.550 -0.000 0.000 0.329 196 Y C -1.014 174.773 175.900 -0.189 0.000 1.135 196 Y CA -1.437 56.655 58.100 -0.014 0.000 1.213 196 Y CB 0.915 39.335 38.460 -0.067 0.000 1.141 196 Y HN 0.579 nan 8.280 nan 0.000 0.446 197 D N 3.964 124.137 120.400 -0.379 0.000 2.713 197 D HA 0.483 5.123 4.640 -0.000 0.000 0.229 197 D C 0.087 176.067 176.300 -0.533 0.000 1.136 197 D CA 0.839 54.639 54.000 -0.333 0.000 1.010 197 D CB -0.245 40.508 40.800 -0.080 0.000 1.084 197 D HN 0.828 nan 8.370 nan 0.000 0.495 198 G N 0.324 108.515 108.800 -1.016 0.000 2.606 198 G HA2 0.500 4.460 3.960 -0.000 0.000 0.300 198 G HA3 0.500 4.460 3.960 -0.000 0.000 0.300 198 G C -1.581 172.951 174.900 -0.612 0.000 1.360 198 G CA -0.964 43.569 45.100 -0.945 0.000 0.783 198 G HN 0.183 nan 8.290 nan 0.000 0.484 199 W N -0.797 120.544 121.300 0.068 0.000 2.804 199 W HA 0.549 5.209 4.660 -0.000 0.000 0.352 199 W C 1.481 178.119 176.519 0.200 0.000 1.153 199 W CA 0.050 57.526 57.345 0.218 0.000 1.119 199 W CB 2.096 31.654 29.460 0.164 0.000 1.448 199 W HN 0.652 nan 8.180 nan 0.000 0.600 200 S N -1.133 114.829 115.700 0.438 0.000 2.421 200 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 200 S C 0.313 174.777 174.600 -0.226 0.000 1.035 200 S CA 0.495 58.755 58.200 0.100 0.000 0.953 200 S CB -0.494 62.789 63.200 0.138 0.000 0.810 200 S HN 0.425 nan 8.310 nan 0.000 0.497 201 H N -0.096 118.987 119.070 0.022 0.000 2.481 201 H HA 0.335 4.891 4.556 0.000 0.000 0.339 201 H C 0.113 175.357 175.328 -0.140 0.000 1.131 201 H CA -0.431 55.558 56.048 -0.098 0.000 1.301 201 H CB 0.871 30.626 29.762 -0.013 0.000 1.476 201 H HN 0.261 nan 8.280 nan 0.000 0.529 202 F N 0.630 120.655 119.950 0.125 0.000 2.451 202 F HA -0.149 4.378 4.527 0.000 0.000 0.299 202 F C 2.286 178.123 175.800 0.062 0.000 1.101 202 F CA 0.620 58.677 58.000 0.095 0.000 1.436 202 F CB 0.118 39.157 39.000 0.064 0.000 1.074 202 F HN 0.393 nan 8.300 nan 0.000 0.553 203 S N -0.169 115.639 115.700 0.181 0.000 2.763 203 S HA 0.049 4.519 4.470 -0.000 0.000 0.237 203 S C 0.507 175.035 174.600 -0.119 0.000 0.966 203 S CA -0.327 57.903 58.200 0.049 0.000 1.017 203 S CB -0.721 62.499 63.200 0.032 0.000 0.780 203 S HN 0.499 nan 8.310 nan 0.000 0.476 204 Q N 0.591 120.295 119.800 -0.161 0.000 2.475 204 Q HA -0.238 4.102 4.340 -0.000 0.000 0.280 204 Q C -0.206 174.969 176.000 -1.375 0.000 1.234 204 Q CA 0.981 56.440 55.803 -0.573 0.000 0.873 204 Q CB -2.120 26.444 28.738 -0.292 0.000 1.256 204 Q HN 1.004 nan 8.270 nan 0.000 0.475 205 N N -2.212 115.918 118.700 -0.949 0.000 3.418 205 N HA 0.783 5.523 4.740 -0.000 0.000 0.316 205 N C 0.458 175.875 175.510 -0.155 0.000 1.601 205 N CA 0.078 52.547 53.050 -0.969 0.000 0.805 205 N CB 0.417 38.591 38.487 -0.520 0.000 1.873 205 N HN 0.224 nan 8.380 nan 0.000 0.615 206 G N -0.873 107.928 108.800 0.002 0.000 2.578 206 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.232 206 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.232 206 G C -1.050 174.137 174.900 0.479 0.000 1.176 206 G CA 0.023 45.276 45.100 0.255 0.000 0.968 206 G HN 1.582 nan 8.290 nan 0.000 0.583 207 V N 0.805 121.035 119.914 0.528 0.000 2.532 207 V HA 0.771 4.891 4.120 -0.000 0.000 0.295 207 V C -0.341 176.023 176.094 0.450 0.000 1.041 207 V CA -0.591 61.967 62.300 0.431 0.000 0.926 207 V CB 1.405 33.386 31.823 0.264 0.000 0.992 207 V HN 1.511 nan 8.190 nan 0.000 0.457 208 Y N 6.053 126.385 120.300 0.055 0.000 2.342 208 Y HA 0.749 5.299 4.550 -0.000 0.000 0.334 208 Y C 0.509 176.332 175.900 -0.129 0.000 1.067 208 Y CA 0.509 58.373 58.100 -0.394 0.000 1.128 208 Y CB 1.220 39.195 38.460 -0.808 0.000 1.200 208 Y HN 1.485 nan 8.280 nan 0.000 0.464 209 G N 4.078 112.439 108.800 -0.731 0.000 2.660 209 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.215 209 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.215 209 G C 0.119 175.011 174.900 -0.014 0.000 1.345 209 G CA 0.089 44.934 45.100 -0.426 0.000 0.877 209 G HN 1.018 nan 8.290 nan 0.000 0.549 210 Y N 1.082 121.327 120.300 -0.091 0.000 2.144 210 Y HA -0.304 4.246 4.550 -0.000 0.000 0.277 210 Y C 2.755 178.579 175.900 -0.125 0.000 1.229 210 Y CA 3.314 61.359 58.100 -0.092 0.000 1.144 210 Y CB -0.536 37.850 38.460 -0.124 0.000 0.953 210 Y HN 0.612 nan 8.280 nan 0.000 0.515 211 N N -1.320 117.326 118.700 -0.090 0.000 2.104 211 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 211 N C 1.875 177.167 175.510 -0.363 0.000 1.024 211 N CA 1.645 54.561 53.050 -0.224 0.000 0.853 211 N CB -0.354 38.115 38.487 -0.030 0.000 1.008 211 N HN 0.551 nan 8.380 nan 0.000 0.424 212 T N 0.122 114.545 114.554 -0.218 0.000 2.849 212 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 212 T C 1.653 176.135 174.700 -0.364 0.000 1.066 212 T CA 0.834 62.822 62.100 -0.187 0.000 1.130 212 T CB -0.164 68.675 68.868 -0.047 0.000 0.864 212 T HN 0.169 nan 8.240 nan 0.000 0.481 213 L N 0.160 121.053 121.223 -0.549 0.000 2.446 213 L HA 0.192 4.532 4.340 -0.000 0.000 0.219 213 L C 2.324 178.882 176.870 -0.520 0.000 1.116 213 L CA 0.166 54.679 54.840 -0.544 0.000 0.844 213 L CB -0.608 41.103 42.059 -0.579 0.000 0.970 213 L HN 0.468 nan 8.230 nan 0.000 0.457 214 N N -0.414 117.835 118.700 -0.751 0.000 2.052 214 N HA -0.182 4.558 4.740 -0.000 0.000 0.213 214 N C -0.259 175.022 175.510 -0.380 0.000 1.207 214 N CA 0.449 53.120 53.050 -0.631 0.000 0.952 214 N CB 0.125 38.224 38.487 -0.646 0.000 0.987 214 N HN 0.155 nan 8.380 nan 0.000 0.392 215 H N -0.716 118.287 119.070 -0.111 0.000 2.882 215 H HA -0.105 4.451 4.556 -0.000 0.000 0.340 215 H C -0.476 174.830 175.328 -0.037 0.000 1.195 215 H CA 0.649 56.656 56.048 -0.068 0.000 1.152 215 H CB -1.662 28.048 29.762 -0.085 0.000 1.590 215 H HN 0.489 nan 8.280 nan 0.000 0.421 216 M N -0.091 119.566 119.600 0.095 0.000 2.496 216 M HA 0.292 4.772 4.480 -0.000 0.000 0.330 216 M C 1.333 177.738 176.300 0.174 0.000 1.133 216 M CA 0.620 55.991 55.300 0.119 0.000 0.964 216 M CB 1.231 33.889 32.600 0.098 0.000 1.401 216 M HN 0.666 nan 8.290 nan 0.000 0.520 217 G N 2.238 111.092 108.800 0.089 0.000 2.725 217 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 217 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 217 G C -0.919 173.990 174.900 0.015 0.000 1.357 217 G CA -0.553 44.545 45.100 -0.002 0.000 0.866 217 G HN 0.543 nan 8.290 nan 0.000 0.548 218 Q N -1.509 118.242 119.800 -0.081 0.000 2.544 218 Q HA 0.805 5.145 4.340 -0.000 0.000 0.291 218 Q C -0.829 175.058 176.000 -0.189 0.000 1.068 218 Q CA -1.174 54.540 55.803 -0.149 0.000 0.785 218 Q CB 2.301 30.975 28.738 -0.106 0.000 1.481 218 Q HN 0.745 nan 8.270 nan 0.000 0.430 219 I N 0.965 121.195 120.570 -0.566 0.000 2.474 219 I HA 0.443 4.613 4.170 -0.000 0.000 0.294 219 I C -1.408 174.359 176.117 -0.583 0.000 1.005 219 I CA -1.021 59.916 61.300 -0.605 0.000 1.113 219 I CB 1.407 38.734 38.000 -1.123 0.000 1.289 219 I HN 0.551 nan 8.210 nan 0.000 0.436 220 Y N 4.639 124.723 120.300 -0.360 0.000 2.425 220 Y HA 0.623 5.173 4.550 -0.000 0.000 0.344 220 Y C -0.311 175.607 175.900 0.030 0.000 0.969 220 Y CA -0.855 57.154 58.100 -0.152 0.000 1.052 220 Y CB 2.210 40.474 38.460 -0.327 0.000 1.215 220 Y HN 0.232 nan 8.280 nan 0.000 0.451 221 V N 5.580 125.601 119.914 0.178 0.000 2.760 221 V HA 0.874 4.994 4.120 -0.000 0.000 0.309 221 V C -1.363 174.587 176.094 -0.240 0.000 1.077 221 V CA -0.577 61.701 62.300 -0.037 0.000 0.910 221 V CB 1.905 33.615 31.823 -0.189 0.000 1.008 221 V HN 0.932 nan 8.190 nan 0.000 0.424 222 R N 3.309 123.615 120.500 -0.324 0.000 2.817 222 R HA 0.657 4.997 4.340 -0.000 0.000 0.268 222 R C -1.381 174.789 176.300 -0.218 0.000 1.027 222 R CA -0.936 54.974 56.100 -0.316 0.000 0.928 222 R CB 1.335 31.276 30.300 -0.598 0.000 1.228 222 R HN 0.781 nan 8.270 nan 0.000 0.469 223 H N -0.636 118.466 119.070 0.054 0.000 2.505 223 H HA 0.276 4.832 4.556 -0.000 0.000 0.355 223 H C 0.479 175.731 175.328 -0.128 0.000 1.179 223 H CA -0.346 55.664 56.048 -0.064 0.000 1.343 223 H CB 1.846 31.571 29.762 -0.061 0.000 1.501 223 H HN 0.317 nan 8.280 nan 0.000 0.569 224 V N 1.102 121.030 119.914 0.023 0.000 3.379 224 V HA -0.068 4.052 4.120 -0.000 0.000 0.249 224 V C 1.196 177.292 176.094 0.004 0.000 1.184 224 V CA 0.578 62.882 62.300 0.005 0.000 1.106 224 V CB -0.125 31.755 31.823 0.094 0.000 0.826 224 V HN 0.663 nan 8.190 nan 0.000 0.465 225 N N 1.745 120.445 118.700 0.000 0.000 2.166 225 N HA -0.012 4.728 4.740 -0.000 0.000 0.186 225 N C 1.354 176.851 175.510 -0.020 0.000 1.019 225 N CA 1.171 54.209 53.050 -0.020 0.000 0.856 225 N CB -0.380 38.081 38.487 -0.042 0.000 0.993 225 N HN 0.525 nan 8.380 nan 0.000 0.426 226 G N -0.200 108.593 108.800 -0.012 0.000 2.325 226 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.274 226 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.274 226 G C 0.325 175.212 174.900 -0.022 0.000 0.921 226 G CA 0.789 45.885 45.100 -0.006 0.000 1.340 226 G HN 0.539 nan 8.290 nan 0.000 0.447 227 S N -0.297 115.370 115.700 -0.054 0.000 6.667 227 S HA 0.450 4.920 4.470 -0.000 0.000 0.084 227 S C 0.896 175.464 174.600 -0.053 0.000 1.309 227 S CA 1.526 59.701 58.200 -0.041 0.000 1.259 227 S CB -0.365 62.816 63.200 -0.030 0.000 1.772 227 S HN 2.694 nan 8.310 nan 0.000 0.565 228 S N 2.645 118.308 115.700 -0.062 0.000 3.910 228 S HA -0.059 4.411 4.470 -0.000 0.000 0.807 228 S C -1.780 172.798 174.600 -0.036 0.000 1.063 228 S CA 0.707 58.873 58.200 -0.057 0.000 1.185 228 S CB -1.312 61.838 63.200 -0.083 0.000 1.659 228 S HN 0.418 nan 8.310 nan 0.000 0.369 229 P HA 0.009 nan 4.420 nan 0.000 0.214 229 P C 0.533 177.823 177.300 -0.016 0.000 1.163 229 P CA 1.319 64.409 63.100 -0.018 0.000 0.889 229 P CB 0.060 31.750 31.700 -0.016 0.000 0.790 230 L N -0.565 120.647 121.223 -0.018 0.000 2.334 230 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 230 L C -2.238 174.623 176.870 -0.015 0.000 1.020 230 L CA -2.843 51.989 54.840 -0.014 0.000 0.812 230 L CB 1.050 43.102 42.059 -0.011 0.000 1.264 230 L HN -0.191 nan 8.230 nan 0.000 0.439 231 P HA 0.140 nan 4.420 nan 0.000 0.268 231 P C -1.137 176.170 177.300 0.011 0.000 1.204 231 P CA 0.178 63.283 63.100 0.009 0.000 0.768 231 P CB 0.955 32.667 31.700 0.020 0.000 0.842 232 M N 1.265 120.868 119.600 0.006 0.000 2.631 232 M HA 0.534 5.014 4.480 -0.000 0.000 0.288 232 M C -0.081 176.208 176.300 -0.019 0.000 1.260 232 M CA -0.580 54.709 55.300 -0.019 0.000 0.842 232 M CB 2.798 35.355 32.600 -0.072 0.000 1.743 232 M HN 0.273 nan 8.290 nan 0.000 0.461 233 T N 0.069 114.581 114.554 -0.070 0.000 2.993 233 T HA 0.615 4.965 4.350 -0.000 0.000 0.312 233 T C -1.391 173.189 174.700 -0.200 0.000 1.115 233 T CA -0.470 61.498 62.100 -0.219 0.000 1.027 233 T CB 1.519 70.197 68.868 -0.316 0.000 1.116 233 T HN 0.632 nan 8.240 nan 0.000 0.464 234 S N 2.396 117.896 115.700 -0.334 0.000 2.578 234 S HA 0.789 5.259 4.470 -0.000 0.000 0.301 234 S C -0.545 173.805 174.600 -0.418 0.000 1.091 234 S CA -0.668 57.322 58.200 -0.351 0.000 1.032 234 S CB 1.814 64.739 63.200 -0.458 0.000 1.064 234 S HN 0.847 nan 8.310 nan 0.000 0.508 235 T N 1.577 116.018 114.554 -0.188 0.000 2.848 235 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 235 T C -1.038 173.678 174.700 0.027 0.000 0.995 235 T CA -0.422 61.633 62.100 -0.075 0.000 0.970 235 T CB 1.560 70.382 68.868 -0.075 0.000 0.976 235 T HN 0.401 nan 8.240 nan 0.000 0.441 236 V N 4.613 124.607 119.914 0.134 0.000 2.417 236 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 236 V C -0.691 175.409 176.094 0.010 0.000 1.024 236 V CA -0.706 61.684 62.300 0.150 0.000 0.861 236 V CB 1.230 33.233 31.823 0.301 0.000 0.985 236 V HN 0.774 nan 8.190 nan 0.000 0.436 237 R N 6.067 126.576 120.500 0.016 0.000 2.437 237 R HA 0.574 4.914 4.340 -0.000 0.000 0.310 237 R C -0.715 175.498 176.300 -0.146 0.000 0.955 237 R CA -0.544 55.456 56.100 -0.166 0.000 0.851 237 R CB 1.998 32.210 30.300 -0.148 0.000 1.161 237 R HN 0.841 nan 8.270 nan 0.000 0.446 238 M N 3.620 122.999 119.600 -0.370 0.000 2.294 238 M HA 0.410 4.890 4.480 -0.000 0.000 0.335 238 M C -1.731 174.167 176.300 -0.669 0.000 1.079 238 M CA -0.530 54.524 55.300 -0.411 0.000 0.982 238 M CB 1.074 33.574 32.600 -0.166 0.000 1.651 238 M HN 0.525 nan 8.290 nan 0.000 0.437 239 Y N 3.797 123.941 120.300 -0.259 0.000 2.393 239 Y HA 0.604 5.154 4.550 -0.000 0.000 0.341 239 Y C -1.046 174.893 175.900 0.065 0.000 0.988 239 Y CA -0.599 57.416 58.100 -0.143 0.000 1.078 239 Y CB 1.514 39.900 38.460 -0.125 0.000 1.203 239 Y HN 0.492 nan 8.280 nan 0.000 0.453 240 F N 2.387 122.301 119.950 -0.059 0.000 2.458 240 F HA 0.467 4.994 4.527 0.000 0.000 0.336 240 F C -0.123 175.602 175.800 -0.125 0.000 1.114 240 F CA -1.905 56.031 58.000 -0.106 0.000 0.987 240 F CB 2.000 40.931 39.000 -0.115 0.000 1.130 240 F HN 0.306 nan 8.300 nan 0.000 0.458 241 K N 6.625 127.004 120.400 -0.035 0.000 2.575 241 K HA 0.393 4.713 4.320 -0.000 0.000 0.236 241 K C -2.978 173.461 176.600 -0.268 0.000 0.976 241 K CA -1.851 54.355 56.287 -0.135 0.000 0.985 241 K CB 1.563 33.995 32.500 -0.114 0.000 1.198 241 K HN 0.186 nan 8.250 nan 0.000 0.464 242 P HA 0.036 nan 4.420 nan 0.000 0.271 242 P C -1.477 175.579 177.300 -0.407 0.000 1.218 242 P CA -0.019 62.686 63.100 -0.659 0.000 0.780 242 P CB 0.811 31.691 31.700 -1.367 0.000 0.901 243 K N 0.952 121.157 120.400 -0.325 0.000 2.527 243 K HA 0.377 4.697 4.320 -0.000 0.000 0.260 243 K C -0.958 175.469 176.600 -0.289 0.000 0.937 243 K CA -0.934 55.136 56.287 -0.361 0.000 0.826 243 K CB 0.948 33.134 32.500 -0.523 0.000 1.359 243 K HN 0.565 nan 8.250 nan 0.000 0.434 244 H N -0.836 118.242 119.070 0.014 0.000 2.960 244 H HA -0.101 4.455 4.556 0.000 0.000 0.325 244 H C -0.734 174.623 175.328 0.048 0.000 1.301 244 H CA 0.027 56.089 56.048 0.024 0.000 1.190 244 H CB -1.547 28.238 29.762 0.038 0.000 1.462 244 H HN 0.346 nan 8.280 nan 0.000 0.442 245 V N 0.816 120.796 119.914 0.111 0.000 2.785 245 V HA 0.359 4.479 4.120 -0.000 0.000 0.300 245 V C 0.689 176.740 176.094 -0.072 0.000 1.062 245 V CA -0.009 62.341 62.300 0.084 0.000 1.029 245 V CB 1.976 33.818 31.823 0.032 0.000 1.024 245 V HN 0.311 nan 8.190 nan 0.000 0.477 246 K N 1.633 121.936 120.400 -0.161 0.000 2.525 246 K HA 0.779 5.099 4.320 -0.000 0.000 0.254 246 K C -1.156 175.057 176.600 -0.644 0.000 0.934 246 K CA -0.477 55.507 56.287 -0.505 0.000 0.802 246 K CB 2.446 34.583 32.500 -0.607 0.000 1.295 246 K HN 0.863 nan 8.250 nan 0.000 0.433 247 A N 2.795 125.098 122.820 -0.862 0.000 2.475 247 A HA 0.802 5.122 4.320 -0.000 0.000 0.301 247 A C -1.786 175.536 177.584 -0.437 0.000 1.059 247 A CA -0.698 51.012 52.037 -0.545 0.000 0.710 247 A CB 1.286 19.760 19.000 -0.878 0.000 1.288 247 A HN 0.633 nan 8.150 nan 0.000 0.408 248 W N 0.400 121.808 121.300 0.179 0.000 2.950 248 W HA 0.474 5.134 4.660 -0.000 0.000 0.340 248 W C 0.273 176.959 176.519 0.279 0.000 1.139 248 W CA -0.134 57.354 57.345 0.240 0.000 1.188 248 W CB 1.669 31.301 29.460 0.286 0.000 1.426 248 W HN 1.357 nan 8.180 nan 0.000 0.531 249 V N 2.877 123.067 119.914 0.459 0.000 5.560 249 V HA -0.191 3.929 4.120 -0.000 0.000 0.297 249 V C -2.174 174.049 176.094 0.216 0.000 0.697 249 V CA -0.327 62.138 62.300 0.276 0.000 1.103 249 V CB -1.284 30.674 31.823 0.224 0.000 1.292 249 V HN 0.325 nan 8.190 nan 0.000 0.440 250 P HA 0.399 nan 4.420 nan 0.000 0.272 250 P C -0.389 176.899 177.300 -0.020 0.000 1.223 250 P CA -0.071 63.081 63.100 0.088 0.000 0.784 250 P CB 0.704 32.447 31.700 0.073 0.000 0.923 251 R N 1.578 122.016 120.500 -0.103 0.000 2.836 251 R HA 0.684 5.024 4.340 -0.000 0.000 0.269 251 R C -2.544 173.667 176.300 -0.148 0.000 1.010 251 R CA -2.407 53.613 56.100 -0.133 0.000 0.930 251 R CB -0.043 30.138 30.300 -0.197 0.000 1.218 251 R HN 0.263 nan 8.270 nan 0.000 0.473 252 P HA 0.131 nan 4.420 nan 0.000 0.267 252 P C -2.392 174.833 177.300 -0.124 0.000 1.200 252 P CA -0.973 62.050 63.100 -0.130 0.000 0.772 252 P CB -0.186 31.439 31.700 -0.125 0.000 0.855 253 P HA 0.194 nan 4.420 nan 0.000 0.271 253 P C 0.001 177.251 177.300 -0.083 0.000 1.216 253 P CA -0.187 62.868 63.100 -0.075 0.000 0.776 253 P CB 0.329 31.990 31.700 -0.065 0.000 0.881 254 R N 2.777 123.241 120.500 -0.060 0.000 2.480 254 R HA -0.015 4.325 4.340 -0.000 0.000 0.303 254 R C 0.676 176.871 176.300 -0.174 0.000 0.985 254 R CA 0.349 56.361 56.100 -0.146 0.000 1.051 254 R CB -0.436 29.744 30.300 -0.201 0.000 0.935 254 R HN 0.413 nan 8.270 nan 0.000 0.410 255 L N 4.803 125.900 121.223 -0.210 0.000 2.200 255 L HA 0.267 4.607 4.340 -0.000 0.000 0.200 255 L C -0.065 176.694 176.870 -0.185 0.000 1.072 255 L CA 0.893 55.627 54.840 -0.176 0.000 0.787 255 L CB 0.261 42.216 42.059 -0.172 0.000 0.957 255 L HN 0.683 nan 8.230 nan 0.000 0.459 256 C N 1.397 120.549 119.300 -0.246 0.000 2.466 256 C HA 0.395 4.855 4.460 -0.000 0.000 0.379 256 C C 0.428 175.297 174.990 -0.202 0.000 1.251 256 C CA -1.247 57.667 59.018 -0.173 0.000 2.263 256 C CB 0.422 28.076 27.740 -0.143 0.000 2.511 256 C HN 0.384 nan 8.230 nan 0.000 0.573 257 Q N 0.433 120.173 119.800 -0.100 0.000 2.474 257 Q HA 0.136 4.476 4.340 -0.000 0.000 0.256 257 Q C -0.737 175.212 176.000 -0.086 0.000 1.048 257 Q CA 0.460 56.212 55.803 -0.086 0.000 0.922 257 Q CB 0.231 28.974 28.738 0.010 0.000 1.288 257 Q HN 0.673 nan 8.270 nan 0.000 0.484 258 Y N 0.913 121.240 120.300 0.045 0.000 2.346 258 Y HA 0.021 4.571 4.550 -0.000 0.000 0.330 258 Y C 1.411 177.341 175.900 0.050 0.000 1.178 258 Y CA 0.164 58.296 58.100 0.053 0.000 1.331 258 Y CB 0.646 39.117 38.460 0.020 0.000 1.253 258 Y HN 0.368 nan 8.280 nan 0.000 0.529 259 K N 1.398 121.933 120.400 0.225 0.000 2.313 259 K HA 0.131 4.451 4.320 -0.000 0.000 0.197 259 K C -0.334 176.331 176.600 0.109 0.000 1.061 259 K CA 0.538 56.905 56.287 0.134 0.000 0.980 259 K CB 0.028 32.587 32.500 0.099 0.000 0.888 259 K HN 0.894 nan 8.250 nan 0.000 0.502 260 N N -2.419 116.353 118.700 0.119 0.000 3.106 260 N HA 0.301 5.041 4.740 -0.000 0.000 0.253 260 N C -0.009 175.528 175.510 0.045 0.000 1.506 260 N CA -0.176 52.915 53.050 0.070 0.000 0.876 260 N CB 0.443 38.968 38.487 0.064 0.000 1.452 260 N HN -0.194 nan 8.380 nan 0.000 0.542 261 A N -0.541 122.290 122.820 0.017 0.000 2.021 261 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 261 A C 1.430 179.017 177.584 0.005 0.000 1.163 261 A CA 1.382 53.406 52.037 -0.022 0.000 0.676 261 A CB -0.891 18.096 19.000 -0.021 0.000 0.818 261 A HN 0.739 nan 8.150 nan 0.000 0.453 262 S N -1.837 113.896 115.700 0.054 0.000 2.558 262 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 262 S C 0.707 175.369 174.600 0.103 0.000 0.975 262 S CA 0.610 58.863 58.200 0.088 0.000 0.912 262 S CB -0.199 63.057 63.200 0.093 0.000 0.776 262 S HN 0.424 nan 8.310 nan 0.000 0.526 263 T N -0.481 114.135 114.554 0.104 0.000 2.864 263 T HA 0.515 4.865 4.350 -0.000 0.000 0.289 263 T C 0.074 174.878 174.700 0.173 0.000 1.082 263 T CA -0.472 61.710 62.100 0.136 0.000 1.009 263 T CB 1.916 70.866 68.868 0.136 0.000 1.234 263 T HN -0.150 nan 8.240 nan 0.000 0.526 264 V N 2.454 122.500 119.914 0.220 0.000 3.647 264 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 264 V C 0.394 176.692 176.094 0.340 0.000 1.314 264 V CA -0.160 62.318 62.300 0.297 0.000 1.125 264 V CB -0.807 31.213 31.823 0.327 0.000 0.907 264 V HN 0.719 nan 8.190 nan 0.000 0.434 265 N N 2.400 121.239 118.700 0.233 0.000 2.294 265 N HA 0.147 4.887 4.740 -0.000 0.000 0.248 265 N C -0.572 175.059 175.510 0.201 0.000 1.242 265 N CA 0.794 53.917 53.050 0.120 0.000 0.848 265 N CB 0.159 38.667 38.487 0.036 0.000 1.084 265 N HN 0.504 nan 8.380 nan 0.000 0.457 266 F N -2.701 117.266 119.950 0.028 0.000 2.741 266 F HA 0.625 5.152 4.527 -0.000 0.000 0.313 266 F C -0.628 175.171 175.800 -0.001 0.000 1.153 266 F CA -1.175 56.825 58.000 -0.001 0.000 0.931 266 F CB 0.702 39.682 39.000 -0.033 0.000 1.335 266 F HN 0.138 nan 8.300 nan 0.000 0.460 267 S N 0.786 116.612 115.700 0.210 0.000 2.593 267 S HA 0.656 5.126 4.470 -0.000 0.000 0.297 267 S C -2.855 171.917 174.600 0.288 0.000 1.112 267 S CA -1.311 56.956 58.200 0.112 0.000 1.043 267 S CB 1.446 64.689 63.200 0.071 0.000 1.054 267 S HN 0.426 nan 8.310 nan 0.000 0.516 268 P HA 0.147 nan 4.420 nan 0.000 0.264 268 P C -0.370 177.000 177.300 0.115 0.000 1.193 268 P CA 0.148 63.366 63.100 0.197 0.000 0.763 268 P CB 0.323 32.090 31.700 0.111 0.000 0.810 269 T N -0.617 113.981 114.554 0.073 0.000 2.906 269 T HA 0.368 4.718 4.350 -0.000 0.000 0.295 269 T C -0.549 174.149 174.700 -0.004 0.000 1.075 269 T CA -1.034 61.080 62.100 0.023 0.000 1.005 269 T CB 1.000 69.870 68.868 0.004 0.000 1.136 269 T HN 0.036 nan 8.240 nan 0.000 0.498 270 D N 1.887 122.283 120.400 -0.007 0.000 2.443 270 D HA 0.114 4.754 4.640 -0.000 0.000 0.239 270 D C 1.505 177.789 176.300 -0.026 0.000 1.136 270 D CA -0.502 53.490 54.000 -0.013 0.000 0.879 270 D CB 0.623 41.417 40.800 -0.010 0.000 1.195 270 D HN 0.375 nan 8.370 nan 0.000 0.443 271 I N 0.472 121.027 120.570 -0.026 0.000 2.286 271 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 271 I C 1.448 177.547 176.117 -0.031 0.000 1.115 271 I CA 1.522 62.802 61.300 -0.034 0.000 1.392 271 I CB -0.480 37.503 38.000 -0.029 0.000 1.065 271 I HN 0.428 nan 8.210 nan 0.000 0.418 272 T N -1.342 113.199 114.554 -0.021 0.000 2.661 272 T HA 0.161 4.511 4.350 -0.000 0.000 0.305 272 T C -1.545 173.149 174.700 -0.010 0.000 1.535 272 T CA -0.770 61.320 62.100 -0.017 0.000 1.000 272 T CB 0.905 69.765 68.868 -0.014 0.000 1.811 272 T HN -0.095 nan 8.240 nan 0.000 0.471 273 D N 1.899 122.296 120.400 -0.005 0.000 2.283 273 D HA 0.365 5.005 4.640 -0.000 0.000 0.248 273 D C 0.090 176.392 176.300 0.003 0.000 1.072 273 D CA -0.298 53.702 54.000 -0.001 0.000 0.929 273 D CB 1.266 42.068 40.800 0.004 0.000 1.182 273 D HN 0.644 nan 8.370 nan 0.000 0.433 274 K N 0.078 120.477 120.400 -0.001 0.000 2.102 274 K HA 0.588 4.908 4.320 -0.000 0.000 0.244 274 K C 0.145 176.747 176.600 0.004 0.000 1.021 274 K CA -0.771 55.515 56.287 -0.002 0.000 0.913 274 K CB 1.343 33.836 32.500 -0.012 0.000 1.062 274 K HN 0.495 nan 8.250 nan 0.000 0.485 275 R N -0.257 120.245 120.500 0.004 0.000 2.781 275 R HA 0.302 4.642 4.340 -0.000 0.000 0.269 275 R C -0.024 176.245 176.300 -0.051 0.000 1.025 275 R CA -1.002 55.103 56.100 0.008 0.000 0.914 275 R CB 0.457 30.826 30.300 0.114 0.000 1.236 275 R HN 0.519 nan 8.270 nan 0.000 0.465 276 N N 0.162 118.756 118.700 -0.177 0.000 2.069 276 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 276 N C 0.216 175.686 175.510 -0.066 0.000 1.031 276 N CA 2.049 54.977 53.050 -0.202 0.000 0.852 276 N CB -0.161 38.056 38.487 -0.450 0.000 1.018 276 N HN 0.706 nan 8.380 nan 0.000 0.423 277 S N -1.422 114.294 115.700 0.027 0.000 2.625 277 S HA 0.365 4.835 4.470 -0.000 0.000 0.271 277 S C 0.444 175.096 174.600 0.087 0.000 1.161 277 S CA -0.828 57.403 58.200 0.051 0.000 0.820 277 S CB 1.091 64.326 63.200 0.058 0.000 1.137 277 S HN 0.075 nan 8.310 nan 0.000 0.470 278 I N 1.254 121.858 120.570 0.056 0.000 3.241 278 I HA -0.065 4.105 4.170 -0.000 0.000 0.280 278 I C 1.558 177.707 176.117 0.053 0.000 1.320 278 I CA 1.622 62.951 61.300 0.049 0.000 1.413 278 I CB -0.295 37.722 38.000 0.028 0.000 1.060 278 I HN 0.966 nan 8.210 nan 0.000 0.500 279 T N -3.526 111.072 114.554 0.074 0.000 3.040 279 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 279 T C 0.345 175.087 174.700 0.071 0.000 1.005 279 T CA -0.326 61.807 62.100 0.055 0.000 0.906 279 T CB -0.472 68.422 68.868 0.043 0.000 1.082 279 T HN 0.187 nan 8.240 nan 0.000 0.531 280 Y N 2.768 123.066 120.300 -0.004 0.000 2.605 280 Y HA 0.507 5.057 4.550 -0.000 0.000 0.336 280 Y C -0.503 175.395 175.900 -0.004 0.000 1.111 280 Y CA -1.523 56.575 58.100 -0.003 0.000 1.422 280 Y CB -0.112 38.346 38.460 -0.004 0.000 1.193 280 Y HN 0.252 nan 8.280 nan 0.000 0.526 281 I N 9.777 129.925 120.570 -0.703 0.000 2.497 281 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 281 I C -2.191 173.510 176.117 -0.694 0.000 1.060 281 I CA -2.180 58.766 61.300 -0.590 0.000 1.071 281 I CB 1.775 39.620 38.000 -0.259 0.000 1.216 281 I HN 0.532 nan 8.210 nan 0.000 0.442 282 P HA 0.023 nan 4.420 nan 0.000 0.265 282 P C -0.944 176.255 177.300 -0.169 0.000 1.187 282 P CA 0.015 62.897 63.100 -0.364 0.000 0.766 282 P CB 0.914 32.518 31.700 -0.160 0.000 0.820 283 D N 1.623 121.978 120.400 -0.075 0.000 2.380 283 D HA 0.189 4.829 4.640 -0.000 0.000 0.230 283 D C 0.917 177.202 176.300 -0.025 0.000 1.154 283 D CA 0.138 54.111 54.000 -0.044 0.000 0.859 283 D CB 0.617 41.407 40.800 -0.017 0.000 1.045 283 D HN 0.367 nan 8.370 nan 0.000 0.495 284 T N -2.373 112.163 114.554 -0.030 0.000 2.888 284 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 284 T C 0.415 175.106 174.700 -0.015 0.000 1.013 284 T CA -0.789 61.301 62.100 -0.018 0.000 0.938 284 T CB 0.762 69.617 68.868 -0.021 0.000 1.298 284 T HN 0.177 nan 8.240 nan 0.000 0.580 285 V N 0.882 120.790 119.914 -0.011 0.000 6.104 285 V HA -0.123 3.997 4.120 -0.000 0.000 0.260 285 V C -0.002 176.088 176.094 -0.007 0.000 0.610 285 V CA 1.245 63.540 62.300 -0.009 0.000 0.645 285 V CB -2.655 29.160 31.823 -0.012 0.000 0.494 285 V HN 1.272 nan 8.190 nan 0.000 0.545 286 K N 0.482 120.880 120.400 -0.004 0.000 2.551 286 K HA 0.703 5.023 4.320 -0.000 0.000 0.269 286 K C -2.956 173.645 176.600 0.000 0.000 0.949 286 K CA -1.955 54.331 56.287 -0.001 0.000 0.849 286 K CB 1.798 34.299 32.500 0.001 0.000 1.411 286 K HN -0.049 nan 8.250 nan 0.000 0.432 287 P HA 0.057 nan 4.420 nan 0.000 0.279 287 P C -1.405 175.897 177.300 0.002 0.000 1.451 287 P CA 0.603 63.703 63.100 0.001 0.000 0.783 287 P CB -0.343 31.358 31.700 0.001 0.000 1.490 288 D N -2.056 118.346 120.400 0.003 0.000 4.288 288 D HA -0.118 4.522 4.640 -0.000 0.000 0.248 288 D C -0.136 176.167 176.300 0.006 0.000 1.054 288 D CA 0.115 54.117 54.000 0.004 0.000 1.179 288 D CB -0.836 39.966 40.800 0.004 0.000 0.859 288 D HN -0.123 nan 8.370 nan 0.000 0.402 289 V N 0.865 120.784 119.914 0.008 0.000 3.237 289 V HA 0.755 4.875 4.120 -0.000 0.000 0.305 289 V C 1.324 177.424 176.094 0.011 0.000 1.096 289 V CA 1.326 63.632 62.300 0.010 0.000 1.130 289 V CB 1.130 32.962 31.823 0.014 0.000 1.048 289 V HN 0.852 nan 8.190 nan 0.000 0.484 290 S N 0.000 115.707 115.700 0.011 0.000 2.498 290 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 290 S CA 0.000 nan 58.200 nan 0.000 1.107 290 S CB 0.000 nan 63.200 nan 0.000 0.593 290 S HN 0.000 nan 8.310 nan 0.000 0.517