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 1d4m_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GDVEEAIERA VVHVADTMRS GPSNSASVPA LTAVETGHTS QVTPSDTMQT DATA SEQUENCE RHVKNYHSRS ESTVENFLGR SACVYMEEYK TTDNDVNKKF VAWPINTKQM DATA SEQUENCE VQMRRKLEMF TYLRFDMEVT FVITSRQDPG TTLAQDMPVL THQIMYVPPG DATA SEQUENCE GPIPAKVDDY AWQTSTNPSI FWTEGNAPAR MSIPFISIGN AYSNFYDGWS DATA SEQUENCE NFDQRGSYGY NTLNNLGHIY VRHVSGSSPH PITSTIRVYF KPKHTRAWVP DATA SEQUENCE RPPRLCQYKK AFSVDFTPTP ITDTRKDINT VTTV 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 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 D N 0.088 120.490 120.400 0.003 0.000 2.805 2 D HA 0.250 4.890 4.640 0.000 0.000 0.271 2 D C 0.920 177.222 176.300 0.004 0.000 1.166 2 D CA 0.614 54.616 54.000 0.004 0.000 1.004 2 D CB 0.233 41.035 40.800 0.004 0.000 1.136 2 D HN 0.310 nan 8.370 nan 0.000 0.444 3 V N 0.755 120.671 119.914 0.003 0.000 2.713 3 V HA 0.425 4.545 4.120 0.000 0.000 0.307 3 V C -1.133 174.962 176.094 0.002 0.000 1.052 3 V CA -0.366 61.936 62.300 0.003 0.000 0.967 3 V CB 1.808 33.633 31.823 0.003 0.000 1.019 3 V HN 0.286 nan 8.190 nan 0.000 0.459 4 E N 3.255 123.456 120.200 0.002 0.000 2.293 4 E HA 0.447 4.797 4.350 0.000 0.000 0.270 4 E C -1.035 175.565 176.600 0.000 0.000 0.879 4 E CA -0.521 55.879 56.400 0.001 0.000 0.756 4 E CB 1.952 31.652 29.700 0.000 0.000 1.208 4 E HN 0.576 nan 8.360 nan 0.000 0.428 5 E N 3.207 123.406 120.200 -0.000 0.000 2.364 5 E HA 0.217 4.567 4.350 0.000 0.000 0.270 5 E C -0.052 176.547 176.600 -0.001 0.000 1.398 5 E CA -0.047 56.353 56.400 -0.000 0.000 1.721 5 E CB 0.652 30.352 29.700 -0.000 0.000 1.525 5 E HN 0.554 nan 8.360 nan 0.000 0.446 6 A N 1.463 124.282 122.820 -0.002 0.000 2.268 6 A HA 0.053 4.373 4.320 0.000 0.000 0.221 6 A C 1.108 178.691 177.584 -0.003 0.000 1.287 6 A CA -0.295 51.741 52.037 -0.003 0.000 0.902 6 A CB -1.234 17.764 19.000 -0.003 0.000 0.877 6 A HN 0.531 nan 8.150 nan 0.000 0.487 7 I N -2.600 117.968 120.570 -0.002 0.000 2.668 7 I HA 0.240 4.410 4.170 0.000 0.000 0.285 7 I C 0.114 176.229 176.117 -0.004 0.000 1.168 7 I CA -0.044 61.255 61.300 -0.002 0.000 1.424 7 I CB 0.601 38.600 38.000 -0.001 0.000 1.377 7 I HN -0.035 nan 8.210 nan 0.000 0.560 8 E N 5.906 126.102 120.200 -0.005 0.000 2.280 8 E HA 0.120 4.470 4.350 0.000 0.000 0.279 8 E C 0.962 177.555 176.600 -0.011 0.000 1.325 8 E CA -0.375 56.020 56.400 -0.009 0.000 1.486 8 E CB 0.140 29.834 29.700 -0.011 0.000 1.466 8 E HN 0.779 nan 8.360 nan 0.000 0.473 9 R N 0.113 120.608 120.500 -0.008 0.000 2.328 9 R HA 0.086 4.426 4.340 0.000 0.000 0.207 9 R C 0.527 176.821 176.300 -0.010 0.000 1.056 9 R CA 1.052 57.149 56.100 -0.005 0.000 1.016 9 R CB 0.193 30.492 30.300 -0.001 0.000 0.872 9 R HN 0.093 nan 8.270 nan 0.000 0.471 10 A N 1.701 124.510 122.820 -0.019 0.000 2.664 10 A HA 0.481 4.801 4.320 0.000 0.000 0.338 10 A C -0.261 177.288 177.584 -0.058 0.000 1.280 10 A CA -0.781 51.237 52.037 -0.031 0.000 0.809 10 A CB 0.658 19.646 19.000 -0.020 0.000 1.114 10 A HN 0.223 nan 8.150 nan 0.000 0.479 11 V N 1.268 121.124 119.914 -0.096 0.000 2.539 11 V HA 0.743 4.864 4.120 0.000 0.000 0.292 11 V C 0.491 176.433 176.094 -0.252 0.000 1.045 11 V CA -0.772 61.448 62.300 -0.133 0.000 0.945 11 V CB 1.273 33.036 31.823 -0.100 0.000 0.993 11 V HN 0.938 nan 8.190 nan 0.000 0.464 12 V N 5.202 125.014 119.914 -0.171 0.000 2.637 12 V HA 0.408 4.528 4.120 0.000 0.000 0.296 12 V C 0.069 176.072 176.094 -0.153 0.000 1.046 12 V CA 0.437 62.645 62.300 -0.152 0.000 1.066 12 V CB -0.037 31.756 31.823 -0.051 0.000 0.968 12 V HN 1.103 nan 8.190 nan 0.000 0.483 13 H N 2.917 122.007 119.070 0.034 0.000 2.771 13 H HA 0.637 5.194 4.556 0.000 0.000 0.344 13 H C -0.522 174.814 175.328 0.014 0.000 1.260 13 H CA -0.960 55.110 56.048 0.037 0.000 1.276 13 H CB 2.015 31.796 29.762 0.031 0.000 1.881 13 H HN 0.616 nan 8.280 nan 0.000 0.615 14 V N 0.831 120.848 119.914 0.172 0.000 2.785 14 V HA 0.360 4.480 4.120 0.000 0.000 0.300 14 V C -0.011 176.089 176.094 0.009 0.000 1.062 14 V CA -0.428 61.910 62.300 0.064 0.000 1.029 14 V CB 1.296 33.153 31.823 0.057 0.000 1.024 14 V HN 0.895 nan 8.190 nan 0.000 0.477 15 A N 3.613 126.428 122.820 -0.009 0.000 2.540 15 A HA 0.186 4.506 4.320 0.000 0.000 0.239 15 A C 0.071 177.610 177.584 -0.076 0.000 1.061 15 A CA -0.173 51.848 52.037 -0.027 0.000 0.758 15 A CB -0.232 18.759 19.000 -0.016 0.000 0.991 15 A HN 0.866 nan 8.150 nan 0.000 0.502 16 D N 0.741 121.096 120.400 -0.075 0.000 2.360 16 D HA 0.373 5.013 4.640 0.000 0.000 0.242 16 D C 0.148 176.399 176.300 -0.081 0.000 1.184 16 D CA 0.774 54.702 54.000 -0.120 0.000 0.930 16 D CB 0.610 41.380 40.800 -0.050 0.000 1.161 16 D HN 0.448 nan 8.370 nan 0.000 0.447 17 T N 2.327 116.806 114.554 -0.124 0.000 2.749 17 T HA 0.291 4.641 4.350 0.000 0.000 0.287 17 T C 0.192 174.922 174.700 0.049 0.000 0.970 17 T CA -0.765 61.299 62.100 -0.060 0.000 0.980 17 T CB 0.575 69.386 68.868 -0.094 0.000 0.924 17 T HN 0.058 nan 8.240 nan 0.000 0.456 18 M N 2.623 122.274 119.600 0.085 0.000 2.249 18 M HA 0.355 4.835 4.480 0.000 0.000 0.351 18 M C 0.554 176.907 176.300 0.089 0.000 1.180 18 M CA -0.787 54.593 55.300 0.133 0.000 1.127 18 M CB 0.507 33.140 32.600 0.055 0.000 1.546 18 M HN 0.540 nan 8.290 nan 0.000 0.461 19 R N 1.039 121.596 120.500 0.095 0.000 2.623 19 R HA 0.238 4.578 4.340 0.000 0.000 0.271 19 R C -0.617 175.697 176.300 0.023 0.000 1.043 19 R CA 0.345 56.478 56.100 0.054 0.000 1.083 19 R CB 0.526 30.852 30.300 0.043 0.000 0.974 19 R HN 0.712 nan 8.270 nan 0.000 0.436 20 S N 1.888 117.598 115.700 0.016 0.000 2.619 20 S HA 0.567 5.037 4.470 0.000 0.000 0.280 20 S C -0.514 174.089 174.600 0.005 0.000 1.150 20 S CA -0.346 57.859 58.200 0.007 0.000 0.978 20 S CB 1.571 64.775 63.200 0.007 0.000 1.041 20 S HN 0.841 nan 8.310 nan 0.000 0.485 21 G N 3.324 112.125 108.800 0.002 0.000 2.795 21 G HA2 0.717 4.677 3.960 0.000 0.000 0.267 21 G HA3 0.717 4.677 3.960 0.000 0.000 0.267 21 G C -2.855 172.045 174.900 0.000 0.000 1.362 21 G CA -1.537 43.563 45.100 0.001 0.000 1.048 21 G HN 0.565 nan 8.290 nan 0.000 0.547 22 P HA 0.308 nan 4.420 nan 0.000 0.270 22 P C -0.667 176.633 177.300 -0.001 0.000 1.223 22 P CA -0.015 63.085 63.100 -0.001 0.000 0.785 22 P CB 1.016 32.716 31.700 -0.001 0.000 0.923 23 S N 0.854 116.553 115.700 -0.001 0.000 2.570 23 S HA 0.604 5.074 4.470 0.000 0.000 0.270 23 S C -1.214 173.385 174.600 -0.001 0.000 1.149 23 S CA -0.660 57.539 58.200 -0.001 0.000 0.837 23 S CB 1.577 64.776 63.200 -0.001 0.000 1.124 23 S HN 0.512 nan 8.310 nan 0.000 0.465 24 N N 1.400 120.099 118.700 -0.002 0.000 2.793 24 N HA 0.401 5.141 4.740 0.000 0.000 0.251 24 N C -1.439 174.070 175.510 -0.002 0.000 1.308 24 N CA -0.033 53.016 53.050 -0.002 0.000 0.781 24 N CB 1.327 39.813 38.487 -0.002 0.000 1.439 24 N HN 0.858 nan 8.380 nan 0.000 0.562 25 S N 0.508 116.207 115.700 -0.002 0.000 2.671 25 S HA 0.765 5.235 4.470 0.000 0.000 0.277 25 S C 0.678 175.276 174.600 -0.003 0.000 1.165 25 S CA -0.283 57.915 58.200 -0.002 0.000 0.822 25 S CB 1.308 64.506 63.200 -0.003 0.000 1.150 25 S HN 0.268 nan 8.310 nan 0.000 0.479 26 A N 0.723 123.541 122.820 -0.003 0.000 2.123 26 A HA 0.382 4.703 4.320 0.000 0.000 0.214 26 A C 1.262 178.844 177.584 -0.004 0.000 1.152 26 A CA 0.711 52.746 52.037 -0.004 0.000 0.728 26 A CB -0.732 18.265 19.000 -0.004 0.000 0.814 26 A HN 1.011 nan 8.150 nan 0.000 0.464 27 S N 1.052 116.750 115.700 -0.004 0.000 2.443 27 S HA 0.332 4.802 4.470 0.000 0.000 0.284 27 S C -0.066 174.532 174.600 -0.004 0.000 1.206 27 S CA 0.145 58.342 58.200 -0.004 0.000 1.074 27 S CB 0.076 63.274 63.200 -0.004 0.000 0.963 27 S HN 0.994 nan 8.310 nan 0.000 0.501 28 V N 5.169 125.081 119.914 -0.004 0.000 2.276 28 V HA 0.495 4.615 4.120 0.000 0.000 0.268 28 V C -1.975 174.118 176.094 -0.003 0.000 1.032 28 V CA -1.671 60.627 62.300 -0.003 0.000 0.810 28 V CB 0.468 32.289 31.823 -0.004 0.000 1.060 28 V HN 0.603 nan 8.190 nan 0.000 0.446 29 P HA -0.029 nan 4.420 nan 0.000 0.216 29 P C 1.744 179.048 177.300 0.006 0.000 1.150 29 P CA 1.966 65.068 63.100 0.003 0.000 0.837 29 P CB 0.273 31.976 31.700 0.006 0.000 0.786 30 A N -1.149 121.674 122.820 0.005 0.000 2.168 30 A HA 0.001 4.322 4.320 0.000 0.000 0.215 30 A C 0.991 178.578 177.584 0.006 0.000 1.152 30 A CA 0.631 52.672 52.037 0.006 0.000 0.716 30 A CB -0.825 18.177 19.000 0.004 0.000 0.794 30 A HN 0.145 nan 8.150 nan 0.000 0.465 31 L N -0.083 121.142 121.223 0.003 0.000 2.282 31 L HA 0.489 4.830 4.340 0.000 0.000 0.288 31 L C 0.288 177.158 176.870 -0.001 0.000 1.033 31 L CA -0.272 54.568 54.840 0.001 0.000 0.807 31 L CB 1.623 43.681 42.059 -0.002 0.000 1.209 31 L HN 0.215 nan 8.230 nan 0.000 0.423 32 T N 1.723 116.278 114.554 0.002 0.000 2.654 32 T HA 0.750 5.100 4.350 0.000 0.000 0.289 32 T C -1.579 173.120 174.700 -0.001 0.000 1.062 32 T CA -0.280 61.819 62.100 -0.002 0.000 1.041 32 T CB 1.922 70.800 68.868 0.016 0.000 1.417 32 T HN 0.584 nan 8.240 nan 0.000 0.510 33 A N 1.696 124.514 122.820 -0.004 0.000 2.586 33 A HA 0.607 4.927 4.320 0.000 0.000 0.320 33 A C 1.085 178.680 177.584 0.018 0.000 1.281 33 A CA -0.407 51.630 52.037 0.001 0.000 0.775 33 A CB 0.507 19.500 19.000 -0.012 0.000 1.122 33 A HN 0.694 nan 8.150 nan 0.000 0.470 34 V N 1.887 121.816 119.914 0.026 0.000 2.688 34 V HA -0.231 3.889 4.120 0.000 0.000 0.256 34 V C 2.248 178.362 176.094 0.034 0.000 1.084 34 V CA 2.668 64.990 62.300 0.037 0.000 1.103 34 V CB -0.507 31.330 31.823 0.024 0.000 0.688 34 V HN 0.936 nan 8.190 nan 0.000 0.480 35 E N -0.004 120.209 120.200 0.022 0.000 2.209 35 E HA -0.198 4.152 4.350 0.000 0.000 0.196 35 E C 2.162 178.776 176.600 0.024 0.000 0.993 35 E CA 1.666 58.077 56.400 0.018 0.000 0.819 35 E CB -0.424 29.282 29.700 0.010 0.000 0.745 35 E HN 0.848 nan 8.360 nan 0.000 0.477 36 T N -3.181 111.392 114.554 0.031 0.000 3.051 36 T HA 0.041 4.391 4.350 0.000 0.000 0.269 36 T C 1.667 176.406 174.700 0.065 0.000 1.127 36 T CA 0.590 62.714 62.100 0.039 0.000 1.107 36 T CB -0.145 68.739 68.868 0.027 0.000 0.898 36 T HN 0.301 nan 8.240 nan 0.000 0.517 37 G N 0.875 109.715 108.800 0.067 0.000 2.136 37 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 37 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 37 G C -0.121 174.829 174.900 0.084 0.000 0.989 37 G CA 0.172 45.306 45.100 0.058 0.000 0.682 37 G HN 0.881 nan 8.290 nan 0.000 0.522 38 H N 0.619 119.689 119.070 0.001 0.000 2.467 38 H HA 0.589 5.145 4.556 0.000 0.000 0.326 38 H C -0.466 174.861 175.328 -0.001 0.000 1.094 38 H CA 0.329 56.377 56.048 0.001 0.000 1.253 38 H CB 1.337 31.100 29.762 0.002 0.000 1.439 38 H HN 0.058 nan 8.280 nan 0.000 0.479 39 T N 3.659 118.059 114.554 -0.257 0.000 2.771 39 T HA 0.044 4.394 4.350 0.000 0.000 0.291 39 T C 0.269 174.888 174.700 -0.136 0.000 0.954 39 T CA -0.311 61.708 62.100 -0.136 0.000 1.045 39 T CB 0.656 69.446 68.868 -0.130 0.000 0.917 39 T HN 0.598 nan 8.240 nan 0.000 0.484 40 S N 2.713 118.444 115.700 0.052 0.000 2.552 40 S HA -0.018 4.453 4.470 0.000 0.000 0.289 40 S C 0.980 175.607 174.600 0.045 0.000 1.304 40 S CA -0.293 57.973 58.200 0.110 0.000 1.063 40 S CB 0.344 63.592 63.200 0.079 0.000 0.848 40 S HN 0.534 nan 8.310 nan 0.000 0.499 41 Q N 3.118 122.967 119.800 0.083 0.000 2.212 41 Q HA 0.239 4.579 4.340 0.000 0.000 0.213 41 Q C 0.060 176.079 176.000 0.031 0.000 0.874 41 Q CA -0.108 55.720 55.803 0.041 0.000 0.965 41 Q CB -0.148 28.624 28.738 0.058 0.000 1.074 41 Q HN 0.518 nan 8.270 nan 0.000 0.473 42 V N 2.174 122.106 119.914 0.030 0.000 2.872 42 V HA 0.106 4.226 4.120 0.000 0.000 0.307 42 V C 0.692 176.791 176.094 0.009 0.000 1.072 42 V CA 0.630 62.941 62.300 0.019 0.000 1.148 42 V CB 1.002 32.836 31.823 0.018 0.000 0.954 42 V HN 0.451 nan 8.190 nan 0.000 0.490 43 T N 2.051 116.609 114.554 0.006 0.000 2.896 43 T HA 0.446 4.796 4.350 0.000 0.000 0.297 43 T C -2.194 172.506 174.700 -0.001 0.000 1.108 43 T CA -1.799 60.300 62.100 -0.000 0.000 1.004 43 T CB 1.799 70.666 68.868 -0.002 0.000 1.159 43 T HN 0.314 nan 8.240 nan 0.000 0.499 44 P HA -0.193 nan 4.420 nan 0.000 0.217 44 P C 1.749 179.048 177.300 -0.003 0.000 1.151 44 P CA 1.690 64.787 63.100 -0.006 0.000 0.849 44 P CB -0.160 31.534 31.700 -0.011 0.000 0.787 45 S N -1.485 114.214 115.700 -0.002 0.000 2.469 45 S HA -0.156 4.314 4.470 0.000 0.000 0.238 45 S C 1.480 176.081 174.600 0.002 0.000 0.998 45 S CA 1.239 59.440 58.200 0.002 0.000 0.957 45 S CB -0.938 62.265 63.200 0.005 0.000 0.764 45 S HN 0.184 nan 8.310 nan 0.000 0.514 46 D N 1.906 122.308 120.400 0.003 0.000 2.234 46 D HA -0.003 4.637 4.640 0.000 0.000 0.205 46 D C 1.787 178.088 176.300 0.002 0.000 0.962 46 D CA 1.730 55.732 54.000 0.004 0.000 0.855 46 D CB -0.124 40.680 40.800 0.006 0.000 0.951 46 D HN 0.731 nan 8.370 nan 0.000 0.500 47 T N -2.524 112.030 114.554 0.001 0.000 3.043 47 T HA 0.305 4.656 4.350 0.000 0.000 0.272 47 T C 0.737 175.437 174.700 -0.000 0.000 0.990 47 T CA -0.421 61.679 62.100 0.001 0.000 0.897 47 T CB 0.321 69.189 68.868 0.001 0.000 1.111 47 T HN 0.121 nan 8.240 nan 0.000 0.529 48 M N -0.564 119.036 119.600 -0.000 0.000 2.880 48 M HA 0.515 4.995 4.480 0.000 0.000 0.269 48 M C -2.165 174.135 176.300 -0.000 0.000 1.248 48 M CA -0.936 54.364 55.300 -0.001 0.000 0.821 48 M CB 1.803 34.402 32.600 -0.002 0.000 1.650 48 M HN -0.263 nan 8.290 nan 0.000 0.479 49 Q N 2.250 122.050 119.800 -0.000 0.000 2.288 49 Q HA 0.456 4.796 4.340 0.000 0.000 0.258 49 Q C -0.516 175.485 176.000 0.001 0.000 0.957 49 Q CA -0.041 55.763 55.803 0.001 0.000 0.919 49 Q CB 1.445 30.184 28.738 0.001 0.000 1.185 49 Q HN 0.744 nan 8.270 nan 0.000 0.408 50 T N -0.243 114.313 114.554 0.003 0.000 2.942 50 T HA 0.690 5.040 4.350 0.000 0.000 0.289 50 T C -0.178 174.528 174.700 0.011 0.000 1.044 50 T CA -1.159 60.943 62.100 0.002 0.000 1.023 50 T CB 1.621 70.489 68.868 -0.000 0.000 1.123 50 T HN 0.665 nan 8.240 nan 0.000 0.512 51 R N 0.003 120.507 120.500 0.007 0.000 2.608 51 R HA 0.467 4.807 4.340 0.000 0.000 0.255 51 R C -0.113 176.212 176.300 0.042 0.000 1.086 51 R CA -1.013 55.101 56.100 0.022 0.000 1.125 51 R CB 0.601 30.904 30.300 0.005 0.000 1.193 51 R HN 0.838 nan 8.270 nan 0.000 0.553 52 H N 0.412 119.463 119.070 -0.032 0.000 2.610 52 H HA 0.320 4.876 4.556 0.000 0.000 0.336 52 H C -1.238 174.056 175.328 -0.057 0.000 1.087 52 H CA -0.492 55.530 56.048 -0.043 0.000 1.405 52 H CB 1.228 30.968 29.762 -0.038 0.000 1.460 52 H HN 0.251 nan 8.280 nan 0.000 0.538 53 V N 6.651 126.166 119.914 -0.664 0.000 2.482 53 V HA 0.126 4.246 4.120 0.000 0.000 0.295 53 V C -0.170 175.508 176.094 -0.693 0.000 1.026 53 V CA -0.903 61.076 62.300 -0.534 0.000 0.856 53 V CB 1.640 33.285 31.823 -0.297 0.000 1.001 53 V HN 0.727 nan 8.190 nan 0.000 0.424 54 K N 3.759 123.790 120.400 -0.615 0.000 2.262 54 K HA 0.245 4.565 4.320 0.000 0.000 0.288 54 K C -0.163 176.005 176.600 -0.720 0.000 1.090 54 K CA -0.273 55.665 56.287 -0.582 0.000 0.918 54 K CB 0.288 32.530 32.500 -0.431 0.000 1.139 54 K HN 0.549 nan 8.250 nan 0.000 0.462 55 N N 2.804 121.120 118.700 -0.641 0.000 2.414 55 N HA 0.045 4.785 4.740 0.000 0.000 0.256 55 N C -0.374 174.694 175.510 -0.736 0.000 1.029 55 N CA -0.019 52.653 53.050 -0.630 0.000 0.948 55 N CB 0.514 38.724 38.487 -0.460 0.000 1.102 55 N HN 0.390 nan 8.380 nan 0.000 0.496 56 Y N 1.228 121.293 120.300 -0.392 0.000 2.457 56 Y HA 0.181 4.731 4.550 0.000 0.000 0.263 56 Y C 0.590 176.337 175.900 -0.255 0.000 1.164 56 Y CA -0.362 57.404 58.100 -0.556 0.000 1.274 56 Y CB -0.411 37.867 38.460 -0.304 0.000 1.097 56 Y HN 0.523 nan 8.280 nan 0.000 0.523 57 H N -0.132 118.888 119.070 -0.082 0.000 2.790 57 H HA 0.258 4.814 4.556 0.000 0.000 0.358 57 H C 0.186 175.576 175.328 0.102 0.000 1.103 57 H CA 0.124 56.182 56.048 0.017 0.000 1.426 57 H CB 0.992 30.755 29.762 0.002 0.000 1.424 57 H HN 0.027 nan 8.280 nan 0.000 0.599 58 S N 1.136 116.989 115.700 0.254 0.000 2.541 58 S HA 0.259 4.729 4.470 0.000 0.000 0.280 58 S C 0.190 174.863 174.600 0.121 0.000 1.112 58 S CA -1.077 57.256 58.200 0.222 0.000 0.925 58 S CB 1.367 64.723 63.200 0.260 0.000 1.067 58 S HN 0.683 nan 8.310 nan 0.000 0.479 59 R N 2.057 122.611 120.500 0.090 0.000 2.547 59 R HA 0.105 4.446 4.340 0.000 0.000 0.258 59 R C 1.754 178.079 176.300 0.040 0.000 1.115 59 R CA 0.493 56.625 56.100 0.053 0.000 1.152 59 R CB -0.307 30.016 30.300 0.039 0.000 1.221 59 R HN 0.776 nan 8.270 nan 0.000 0.539 60 S N 0.621 116.349 115.700 0.046 0.000 2.370 60 S HA -0.224 4.247 4.470 0.000 0.000 0.226 60 S C 1.677 176.297 174.600 0.033 0.000 1.033 60 S CA 1.034 59.255 58.200 0.035 0.000 1.011 60 S CB -0.041 63.181 63.200 0.037 0.000 0.852 60 S HN 0.410 nan 8.310 nan 0.000 0.457 61 E N 1.145 121.366 120.200 0.036 0.000 2.511 61 E HA 0.027 4.377 4.350 0.000 0.000 0.196 61 E C 0.750 177.387 176.600 0.062 0.000 1.066 61 E CA 0.618 57.044 56.400 0.043 0.000 0.871 61 E CB 0.053 29.776 29.700 0.037 0.000 0.863 61 E HN 0.791 nan 8.360 nan 0.000 0.520 62 S N -0.410 115.317 115.700 0.045 0.000 2.601 62 S HA 0.051 4.521 4.470 0.000 0.000 0.244 62 S C 0.489 175.105 174.600 0.027 0.000 1.001 62 S CA -0.575 57.647 58.200 0.037 0.000 0.984 62 S CB 0.097 63.297 63.200 -0.000 0.000 0.842 62 S HN 0.089 nan 8.310 nan 0.000 0.474 63 T N -0.390 114.187 114.554 0.039 0.000 2.899 63 T HA 0.393 4.743 4.350 0.000 0.000 0.295 63 T C 1.684 176.413 174.700 0.049 0.000 1.033 63 T CA -0.167 61.945 62.100 0.020 0.000 1.084 63 T CB 1.254 70.127 68.868 0.009 0.000 0.979 63 T HN 0.571 nan 8.240 nan 0.000 0.532 64 V N -0.419 119.496 119.914 0.003 0.000 2.490 64 V HA -0.090 4.030 4.120 0.000 0.000 0.250 64 V C 2.385 178.496 176.094 0.027 0.000 1.061 64 V CA 2.086 64.394 62.300 0.015 0.000 1.064 64 V CB -1.297 30.404 31.823 -0.203 0.000 0.670 64 V HN 0.978 nan 8.190 nan 0.000 0.461 65 E N 1.580 121.770 120.200 -0.017 0.000 2.085 65 E HA -0.234 4.117 4.350 0.000 0.000 0.194 65 E C 2.116 178.712 176.600 -0.006 0.000 0.994 65 E CA 2.154 58.538 56.400 -0.026 0.000 0.801 65 E CB -0.438 29.250 29.700 -0.021 0.000 0.743 65 E HN 0.692 nan 8.360 nan 0.000 0.453 66 N N -0.756 117.966 118.700 0.036 0.000 2.216 66 N HA -0.112 4.628 4.740 0.000 0.000 0.183 66 N C 1.603 177.167 175.510 0.090 0.000 1.017 66 N CA 0.935 54.014 53.050 0.047 0.000 0.861 66 N CB -0.318 38.203 38.487 0.056 0.000 0.986 66 N HN 0.223 nan 8.380 nan 0.000 0.428 67 F N 1.763 121.704 119.950 -0.015 0.000 2.146 67 F HA 0.002 4.529 4.527 0.000 0.000 0.298 67 F C 1.989 177.787 175.800 -0.003 0.000 1.096 67 F CA 1.106 59.111 58.000 0.010 0.000 1.275 67 F CB -0.269 38.764 39.000 0.055 0.000 1.008 67 F HN -0.078 nan 8.300 nan 0.000 0.480 68 L N -0.445 120.724 121.223 -0.091 0.000 2.375 68 L HA 0.131 4.471 4.340 0.000 0.000 0.215 68 L C 1.843 178.580 176.870 -0.222 0.000 1.108 68 L CA 0.589 55.288 54.840 -0.236 0.000 0.830 68 L CB -0.984 40.987 42.059 -0.146 0.000 0.959 68 L HN 0.226 nan 8.230 nan 0.000 0.457 69 G N 1.762 110.470 108.800 -0.154 0.000 3.353 69 G HA2 0.137 4.097 3.960 0.000 0.000 0.247 69 G HA3 0.137 4.097 3.960 0.000 0.000 0.247 69 G C 0.207 175.033 174.900 -0.123 0.000 1.025 69 G CA -0.201 44.812 45.100 -0.144 0.000 1.863 69 G HN 0.181 nan 8.290 nan 0.000 0.635 70 R N 0.015 120.434 120.500 -0.135 0.000 2.673 70 R HA 0.352 4.692 4.340 0.000 0.000 0.281 70 R C -0.729 175.518 176.300 -0.087 0.000 0.991 70 R CA -0.718 55.320 56.100 -0.104 0.000 0.896 70 R CB 1.757 31.995 30.300 -0.104 0.000 1.201 70 R HN 0.150 nan 8.270 nan 0.000 0.457 71 S N 1.181 116.847 115.700 -0.057 0.000 2.531 71 S HA 0.401 4.871 4.470 0.000 0.000 0.279 71 S C -0.185 174.461 174.600 0.076 0.000 1.305 71 S CA -0.358 57.848 58.200 0.010 0.000 1.058 71 S CB 1.147 64.339 63.200 -0.013 0.000 0.899 71 S HN 0.645 nan 8.310 nan 0.000 0.493 72 A N 1.748 124.623 122.820 0.091 0.000 2.386 72 A HA 0.551 4.871 4.320 0.000 0.000 0.311 72 A C -0.213 177.296 177.584 -0.125 0.000 1.068 72 A CA -0.651 51.402 52.037 0.026 0.000 0.743 72 A CB 0.883 19.843 19.000 -0.067 0.000 1.258 72 A HN 0.881 nan 8.150 nan 0.000 0.429 73 C N 3.113 122.244 119.300 -0.281 0.000 2.627 73 C HA 0.393 4.853 4.460 0.000 0.000 0.404 73 C C 1.573 176.257 174.990 -0.510 0.000 1.340 73 C CA 0.481 59.060 59.018 -0.731 0.000 1.758 73 C CB -1.175 26.196 27.740 -0.614 0.000 2.501 73 C HN 1.142 nan 8.230 nan 0.000 0.588 74 V N 3.871 123.413 119.914 -0.619 0.000 3.643 74 V HA 0.392 4.512 4.120 0.000 0.000 0.280 74 V C -0.067 175.768 176.094 -0.433 0.000 1.351 74 V CA 0.139 62.138 62.300 -0.502 0.000 1.073 74 V CB -0.861 30.541 31.823 -0.703 0.000 0.863 74 V HN 0.820 nan 8.190 nan 0.000 0.436 75 Y N 0.975 120.819 120.300 -0.760 0.000 2.662 75 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 75 Y C -1.247 174.270 175.900 -0.639 0.000 1.185 75 Y CA -1.545 56.061 58.100 -0.822 0.000 1.074 75 Y CB 1.957 39.462 38.460 -1.592 0.000 1.330 75 Y HN 0.363 nan 8.280 nan 0.000 0.458 76 M N 2.632 121.391 119.600 -1.402 0.000 2.414 76 M HA 0.752 5.232 4.480 0.000 0.000 0.287 76 M C -2.046 173.659 176.300 -0.991 0.000 1.181 76 M CA -0.542 54.221 55.300 -0.894 0.000 0.933 76 M CB 2.930 35.219 32.600 -0.518 0.000 1.732 76 M HN 0.629 nan 8.290 nan 0.000 0.486 77 E N 0.831 120.726 120.200 -0.508 0.000 2.423 77 E HA 0.445 4.795 4.350 0.000 0.000 0.280 77 E C -1.778 174.808 176.600 -0.024 0.000 1.030 77 E CA -0.651 55.593 56.400 -0.260 0.000 0.812 77 E CB 2.742 32.360 29.700 -0.136 0.000 1.313 77 E HN 0.885 nan 8.360 nan 0.000 0.456 78 E N 0.832 121.054 120.200 0.037 0.000 2.221 78 E HA 0.439 4.789 4.350 0.000 0.000 0.268 78 E C -1.441 175.304 176.600 0.241 0.000 0.933 78 E CA -0.800 55.659 56.400 0.098 0.000 0.809 78 E CB 1.673 31.378 29.700 0.008 0.000 1.190 78 E HN 0.347 nan 8.360 nan 0.000 0.406 79 Y N -1.186 119.148 120.300 0.057 0.000 2.433 79 Y HA 0.494 5.044 4.550 0.000 0.000 0.337 79 Y C -0.738 175.286 175.900 0.208 0.000 1.026 79 Y CA -1.326 56.835 58.100 0.102 0.000 1.037 79 Y CB 0.794 39.311 38.460 0.095 0.000 1.245 79 Y HN 0.168 nan 8.280 nan 0.000 0.443 80 K N 1.383 121.920 120.400 0.227 0.000 2.118 80 K HA 0.300 4.620 4.320 0.000 0.000 0.264 80 K C 0.506 177.212 176.600 0.176 0.000 1.000 80 K CA -0.498 55.875 56.287 0.145 0.000 0.929 80 K CB 1.812 34.360 32.500 0.081 0.000 1.021 80 K HN 0.929 nan 8.250 nan 0.000 0.463 81 T N 0.063 114.581 114.554 -0.059 0.000 2.904 81 T HA -0.076 4.275 4.350 0.000 0.000 0.267 81 T C 0.391 175.042 174.700 -0.082 0.000 1.059 81 T CA 1.202 63.127 62.100 -0.292 0.000 1.137 81 T CB 0.131 68.739 68.868 -0.433 0.000 0.879 81 T HN 0.678 nan 8.240 nan 0.000 0.467 82 T N 0.817 115.359 114.554 -0.019 0.000 3.105 82 T HA 0.473 4.823 4.350 0.000 0.000 0.321 82 T C -2.381 172.342 174.700 0.038 0.000 1.135 82 T CA -0.874 61.234 62.100 0.013 0.000 1.053 82 T CB 1.555 70.418 68.868 -0.009 0.000 1.133 82 T HN 0.116 nan 8.240 nan 0.000 0.463 83 D N 2.647 123.080 120.400 0.055 0.000 2.683 83 D HA 0.233 4.873 4.640 0.000 0.000 0.246 83 D C 0.064 176.401 176.300 0.061 0.000 1.238 83 D CA -0.490 53.544 54.000 0.057 0.000 0.759 83 D CB 1.726 42.566 40.800 0.066 0.000 1.349 83 D HN 0.456 nan 8.370 nan 0.000 0.426 84 N N 0.477 119.209 118.700 0.053 0.000 2.354 84 N HA -0.065 4.675 4.740 0.000 0.000 0.179 84 N C -0.112 175.435 175.510 0.063 0.000 1.021 84 N CA 0.725 53.806 53.050 0.053 0.000 0.887 84 N CB 0.082 38.594 38.487 0.042 0.000 0.974 84 N HN 0.408 nan 8.380 nan 0.000 0.437 85 D N 0.563 121.002 120.400 0.065 0.000 2.339 85 D HA 0.089 4.729 4.640 0.000 0.000 0.241 85 D C 1.312 177.671 176.300 0.098 0.000 1.183 85 D CA -0.255 53.787 54.000 0.070 0.000 0.859 85 D CB 1.335 42.166 40.800 0.052 0.000 1.067 85 D HN -0.272 nan 8.370 nan 0.000 0.484 86 V N 4.494 124.483 119.914 0.125 0.000 2.317 86 V HA -0.318 3.802 4.120 0.000 0.000 0.251 86 V C 1.690 177.924 176.094 0.234 0.000 1.065 86 V CA 2.045 64.465 62.300 0.201 0.000 1.049 86 V CB -0.654 31.300 31.823 0.218 0.000 0.651 86 V HN 0.612 nan 8.190 nan 0.000 0.450 87 N N -0.634 118.126 118.700 0.100 0.000 2.512 87 N HA -0.100 4.640 4.740 0.000 0.000 0.183 87 N C 1.605 177.015 175.510 -0.167 0.000 1.073 87 N CA 0.402 53.380 53.050 -0.120 0.000 0.911 87 N CB -0.122 38.309 38.487 -0.093 0.000 0.964 87 N HN 0.331 nan 8.380 nan 0.000 0.447 88 K N 0.724 121.120 120.400 -0.006 0.000 2.459 88 K HA 0.152 4.472 4.320 0.000 0.000 0.193 88 K C 0.712 177.379 176.600 0.111 0.000 1.030 88 K CA 0.610 56.915 56.287 0.031 0.000 1.026 88 K CB 0.363 32.894 32.500 0.052 0.000 0.809 88 K HN 0.054 nan 8.250 nan 0.000 0.504 89 K N -0.052 120.453 120.400 0.175 0.000 2.387 89 K HA 0.125 4.445 4.320 0.000 0.000 0.198 89 K C -0.569 176.320 176.600 0.482 0.000 1.022 89 K CA -0.028 56.456 56.287 0.329 0.000 1.128 89 K CB 0.257 32.949 32.500 0.319 0.000 0.853 89 K HN 0.072 nan 8.250 nan 0.000 0.523 90 F N -2.564 117.523 119.950 0.229 0.000 2.719 90 F HA 0.412 4.939 4.527 0.000 0.000 0.309 90 F C -1.214 174.645 175.800 0.100 0.000 1.138 90 F CA -1.697 56.387 58.000 0.140 0.000 0.943 90 F CB 0.869 40.017 39.000 0.248 0.000 1.304 90 F HN -0.293 nan 8.300 nan 0.000 0.445 91 V N 1.306 121.272 119.914 0.086 0.000 2.581 91 V HA 0.962 5.082 4.120 0.000 0.000 0.303 91 V C -0.919 175.203 176.094 0.047 0.000 1.041 91 V CA -0.108 62.191 62.300 -0.001 0.000 0.907 91 V CB 1.118 32.938 31.823 -0.004 0.000 0.994 91 V HN 1.719 nan 8.190 nan 0.000 0.442 92 A N 6.038 128.799 122.820 -0.099 0.000 2.410 92 A HA 0.687 5.007 4.320 0.000 0.000 0.289 92 A C -1.468 176.057 177.584 -0.100 0.000 1.200 92 A CA -0.396 51.373 52.037 -0.446 0.000 0.751 92 A CB 0.590 19.393 19.000 -0.328 0.000 1.161 92 A HN 1.358 nan 8.150 nan 0.000 0.459 93 W N 5.187 126.310 121.300 -0.294 0.000 2.538 93 W HA 0.646 5.306 4.660 0.000 0.000 0.322 93 W C -3.161 173.208 176.519 -0.250 0.000 1.028 93 W CA -2.614 54.561 57.345 -0.284 0.000 1.228 93 W CB 2.106 31.314 29.460 -0.420 0.000 1.356 93 W HN 0.375 nan 8.180 nan 0.000 0.452 94 P HA 0.179 nan 4.420 nan 0.000 0.280 94 P C -0.132 176.299 177.300 -1.448 0.000 1.386 94 P CA 0.101 62.547 63.100 -1.090 0.000 0.899 94 P CB 0.199 31.478 31.700 -0.702 0.000 1.098 95 I N 3.954 123.737 120.570 -1.313 0.000 2.906 95 I HA -0.060 4.111 4.170 0.000 0.000 0.301 95 I C 1.027 176.684 176.117 -0.768 0.000 1.221 95 I CA 1.122 61.607 61.300 -1.358 0.000 1.435 95 I CB -0.394 37.291 38.000 -0.525 0.000 1.345 95 I HN 0.529 nan 8.210 nan 0.000 0.558 96 N N 1.828 120.192 118.700 -0.561 0.000 3.227 96 N HA 0.368 5.109 4.740 0.000 0.000 0.241 96 N C -0.375 175.212 175.510 0.128 0.000 1.480 96 N CA -0.507 52.494 53.050 -0.082 0.000 0.886 96 N CB 1.273 39.797 38.487 0.061 0.000 1.406 96 N HN 0.396 nan 8.380 nan 0.000 0.514 97 T N -3.526 111.077 114.554 0.082 0.000 3.252 97 T HA 0.372 4.722 4.350 0.000 0.000 0.286 97 T C 0.008 174.662 174.700 -0.077 0.000 1.013 97 T CA -0.435 61.695 62.100 0.050 0.000 0.914 97 T CB -0.099 68.813 68.868 0.074 0.000 1.131 97 T HN 0.413 nan 8.240 nan 0.000 0.529 98 K N 0.818 121.161 120.400 -0.096 0.000 2.358 98 K HA 0.292 4.612 4.320 0.000 0.000 0.200 98 K C 1.517 177.950 176.600 -0.279 0.000 1.030 98 K CA 0.100 56.243 56.287 -0.240 0.000 1.097 98 K CB 0.610 32.976 32.500 -0.223 0.000 0.862 98 K HN 0.475 nan 8.250 nan 0.000 0.534 99 Q N -0.315 119.389 119.800 -0.161 0.000 2.376 99 Q HA 0.207 4.547 4.340 0.000 0.000 0.206 99 Q C 0.130 176.054 176.000 -0.127 0.000 0.921 99 Q CA 0.470 56.197 55.803 -0.128 0.000 0.911 99 Q CB 0.480 29.233 28.738 0.024 0.000 1.032 99 Q HN 0.062 nan 8.270 nan 0.000 0.510 100 M N 0.778 120.291 119.600 -0.145 0.000 2.066 100 M HA 0.122 4.602 4.480 0.000 0.000 0.340 100 M C 0.924 177.128 176.300 -0.160 0.000 1.053 100 M CA -0.271 54.939 55.300 -0.149 0.000 0.983 100 M CB 1.366 33.861 32.600 -0.176 0.000 1.520 100 M HN -0.082 nan 8.290 nan 0.000 0.428 101 V N 3.687 123.527 119.914 -0.123 0.000 2.278 101 V HA -0.343 3.777 4.120 0.000 0.000 0.251 101 V C 2.156 178.247 176.094 -0.005 0.000 1.062 101 V CA 2.239 64.501 62.300 -0.063 0.000 1.038 101 V CB -0.283 31.580 31.823 0.067 0.000 0.646 101 V HN 0.836 nan 8.190 nan 0.000 0.447 102 Q N -1.848 117.939 119.800 -0.022 0.000 1.993 102 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 102 Q C 2.379 178.359 176.000 -0.034 0.000 0.984 102 Q CA 1.646 57.442 55.803 -0.012 0.000 0.837 102 Q CB -0.269 28.448 28.738 -0.035 0.000 0.902 102 Q HN 0.428 nan 8.270 nan 0.000 0.423 103 M N 0.499 120.054 119.600 -0.075 0.000 2.108 103 M HA -0.194 4.286 4.480 0.000 0.000 0.261 103 M C 2.168 178.435 176.300 -0.055 0.000 1.066 103 M CA 1.626 56.878 55.300 -0.079 0.000 1.107 103 M CB -0.703 31.840 32.600 -0.096 0.000 1.356 103 M HN 0.138 nan 8.290 nan 0.000 0.406 104 R N -0.367 120.073 120.500 -0.099 0.000 2.083 104 R HA -0.202 4.138 4.340 0.000 0.000 0.237 104 R C 2.332 178.627 176.300 -0.009 0.000 1.137 104 R CA 2.035 58.047 56.100 -0.147 0.000 0.951 104 R CB -0.318 29.747 30.300 -0.392 0.000 0.851 104 R HN 0.281 nan 8.270 nan 0.000 0.434 105 R N 0.346 120.908 120.500 0.103 0.000 2.096 105 R HA -0.113 4.227 4.340 0.000 0.000 0.235 105 R C 2.078 178.476 176.300 0.163 0.000 1.127 105 R CA 1.760 57.987 56.100 0.212 0.000 0.968 105 R CB 0.061 30.494 30.300 0.222 0.000 0.861 105 R HN 0.228 nan 8.270 nan 0.000 0.440 106 K N 0.242 120.720 120.400 0.130 0.000 2.001 106 K HA -0.121 4.199 4.320 0.000 0.000 0.208 106 K C 2.165 178.945 176.600 0.300 0.000 1.048 106 K CA 1.280 57.690 56.287 0.205 0.000 0.932 106 K CB -0.229 32.247 32.500 -0.041 0.000 0.715 106 K HN 0.208 nan 8.250 nan 0.000 0.437 107 L N 1.329 122.675 121.223 0.206 0.000 2.042 107 L HA -0.176 4.164 4.340 0.000 0.000 0.210 107 L C 1.959 179.008 176.870 0.297 0.000 1.076 107 L CA 1.314 56.325 54.840 0.285 0.000 0.749 107 L CB -0.458 41.694 42.059 0.154 0.000 0.893 107 L HN 0.221 nan 8.230 nan 0.000 0.432 108 E N -0.280 120.023 120.200 0.171 0.000 2.515 108 E HA -0.141 4.209 4.350 0.000 0.000 0.201 108 E C 1.904 178.620 176.600 0.194 0.000 1.071 108 E CA 0.392 56.920 56.400 0.213 0.000 0.880 108 E CB -0.056 29.773 29.700 0.216 0.000 0.828 108 E HN 0.533 nan 8.360 nan 0.000 0.540 109 M N -0.089 119.508 119.600 -0.005 0.000 2.595 109 M HA 0.062 4.543 4.480 0.000 0.000 0.248 109 M C -0.495 175.357 176.300 -0.746 0.000 1.119 109 M CA 0.717 55.778 55.300 -0.398 0.000 1.079 109 M CB 0.392 32.640 32.600 -0.586 0.000 1.472 109 M HN -0.055 nan 8.290 nan 0.000 0.501 110 F N -2.372 117.680 119.950 0.171 0.000 2.576 110 F HA 0.312 4.839 4.527 0.000 0.000 0.313 110 F C 1.158 177.059 175.800 0.169 0.000 1.078 110 F CA -0.916 57.175 58.000 0.151 0.000 0.921 110 F CB 1.131 40.235 39.000 0.173 0.000 1.232 110 F HN -0.308 nan 8.300 nan 0.000 0.459 111 T N -0.415 114.274 114.554 0.225 0.000 2.894 111 T HA 0.005 4.355 4.350 0.000 0.000 0.258 111 T C -0.495 174.107 174.700 -0.162 0.000 1.043 111 T CA 1.292 63.362 62.100 -0.050 0.000 1.141 111 T CB -0.161 68.441 68.868 -0.442 0.000 0.873 111 T HN 0.284 nan 8.240 nan 0.000 0.449 112 Y N -0.091 120.466 120.300 0.428 0.000 2.485 112 Y HA 0.711 5.261 4.550 0.000 0.000 0.345 112 Y C -0.503 175.711 175.900 0.523 0.000 0.998 112 Y CA -1.966 56.384 58.100 0.417 0.000 1.059 112 Y CB 1.144 39.794 38.460 0.317 0.000 1.234 112 Y HN -0.115 nan 8.280 nan 0.000 0.461 113 L N 2.594 124.176 121.223 0.599 0.000 2.434 113 L HA 0.619 4.959 4.340 0.000 0.000 0.260 113 L C -0.951 176.055 176.870 0.226 0.000 0.983 113 L CA -1.192 53.900 54.840 0.420 0.000 0.820 113 L CB 2.432 44.767 42.059 0.461 0.000 1.361 113 L HN 0.756 nan 8.230 nan 0.000 0.410 114 R N 3.090 123.608 120.500 0.031 0.000 2.515 114 R HA 0.736 5.076 4.340 0.000 0.000 0.291 114 R C -1.907 174.260 176.300 -0.221 0.000 1.046 114 R CA -0.332 55.515 56.100 -0.422 0.000 0.914 114 R CB 1.289 31.345 30.300 -0.406 0.000 1.191 114 R HN 0.484 nan 8.270 nan 0.000 0.435 115 F N -0.296 119.695 119.950 0.068 0.000 2.773 115 F HA 0.498 5.025 4.527 0.000 0.000 0.314 115 F C -1.477 174.463 175.800 0.234 0.000 1.160 115 F CA -1.445 56.625 58.000 0.117 0.000 0.920 115 F CB 0.666 39.714 39.000 0.080 0.000 1.323 115 F HN 0.204 nan 8.300 nan 0.000 0.457 116 D N 1.071 121.759 120.400 0.480 0.000 2.340 116 D HA 0.547 5.188 4.640 0.000 0.000 0.251 116 D C -1.020 175.446 176.300 0.277 0.000 1.080 116 D CA -0.069 54.138 54.000 0.344 0.000 0.971 116 D CB 1.852 42.827 40.800 0.291 0.000 1.137 116 D HN 0.649 nan 8.370 nan 0.000 0.475 117 M N 0.996 120.671 119.600 0.126 0.000 2.263 117 M HA 0.194 4.674 4.480 0.000 0.000 0.295 117 M C -1.123 175.107 176.300 -0.116 0.000 1.028 117 M CA -0.441 54.831 55.300 -0.046 0.000 0.921 117 M CB 1.893 34.421 32.600 -0.120 0.000 1.601 117 M HN 0.180 nan 8.290 nan 0.000 0.440 118 E N 4.057 124.169 120.200 -0.146 0.000 2.156 118 E HA 0.598 4.948 4.350 0.000 0.000 0.279 118 E C -1.717 174.810 176.600 -0.121 0.000 0.965 118 E CA -0.596 55.735 56.400 -0.114 0.000 0.789 118 E CB 1.128 30.766 29.700 -0.104 0.000 1.098 118 E HN 0.638 nan 8.360 nan 0.000 0.397 119 V N 4.187 124.020 119.914 -0.135 0.000 2.417 119 V HA 0.361 4.481 4.120 0.000 0.000 0.291 119 V C -0.214 175.675 176.094 -0.343 0.000 1.024 119 V CA -0.637 61.548 62.300 -0.191 0.000 0.861 119 V CB 1.744 33.434 31.823 -0.222 0.000 0.985 119 V HN 0.720 nan 8.190 nan 0.000 0.436 120 T N 5.176 119.521 114.554 -0.348 0.000 2.841 120 T HA 0.720 5.071 4.350 0.000 0.000 0.283 120 T C -0.861 173.597 174.700 -0.403 0.000 1.000 120 T CA -0.217 61.686 62.100 -0.328 0.000 0.977 120 T CB 1.109 69.868 68.868 -0.181 0.000 0.979 120 T HN 0.282 nan 8.240 nan 0.000 0.446 121 F N 1.290 121.208 119.950 -0.052 0.000 2.458 121 F HA 0.616 5.144 4.527 0.000 0.000 0.336 121 F C -0.122 175.547 175.800 -0.219 0.000 1.114 121 F CA -1.136 56.806 58.000 -0.097 0.000 0.987 121 F CB 1.580 40.458 39.000 -0.205 0.000 1.130 121 F HN 0.166 nan 8.300 nan 0.000 0.458 122 V N 5.223 125.189 119.914 0.086 0.000 2.350 122 V HA 0.442 4.562 4.120 0.000 0.000 0.285 122 V C -0.205 175.846 176.094 -0.073 0.000 1.014 122 V CA -0.597 61.678 62.300 -0.042 0.000 0.831 122 V CB 1.307 33.159 31.823 0.048 0.000 1.000 122 V HN 0.566 nan 8.190 nan 0.000 0.433 123 I N 5.001 125.443 120.570 -0.212 0.000 2.406 123 I HA 0.608 4.778 4.170 0.000 0.000 0.290 123 I C 0.156 176.273 176.117 0.001 0.000 0.999 123 I CA -0.226 60.980 61.300 -0.156 0.000 1.124 123 I CB 2.308 40.090 38.000 -0.364 0.000 1.289 123 I HN 0.693 nan 8.210 nan 0.000 0.441 124 T N 1.165 115.729 114.554 0.017 0.000 2.900 124 T HA 0.678 5.028 4.350 0.000 0.000 0.295 124 T C -0.500 174.232 174.700 0.052 0.000 1.044 124 T CA -0.714 61.424 62.100 0.063 0.000 0.995 124 T CB 1.947 70.839 68.868 0.039 0.000 1.072 124 T HN 0.389 nan 8.240 nan 0.000 0.473 125 S N 1.097 116.845 115.700 0.081 0.000 2.542 125 S HA 0.822 5.293 4.470 0.000 0.000 0.293 125 S C -0.675 173.947 174.600 0.037 0.000 1.089 125 S CA -1.150 57.090 58.200 0.067 0.000 0.961 125 S CB 1.416 64.691 63.200 0.126 0.000 1.062 125 S HN 1.005 nan 8.310 nan 0.000 0.483 126 R N 1.116 121.625 120.500 0.015 0.000 2.651 126 R HA 0.490 4.830 4.340 0.000 0.000 0.278 126 R C -1.226 175.075 176.300 0.001 0.000 1.010 126 R CA -0.928 55.176 56.100 0.007 0.000 0.896 126 R CB 1.268 31.568 30.300 -0.000 0.000 1.211 126 R HN 0.588 nan 8.270 nan 0.000 0.456 127 Q N 2.143 121.946 119.800 0.004 0.000 2.288 127 Q HA 0.089 4.430 4.340 0.000 0.000 0.258 127 Q C -0.862 175.138 176.000 -0.000 0.000 0.957 127 Q CA -0.415 55.391 55.803 0.005 0.000 0.919 127 Q CB 1.011 29.756 28.738 0.013 0.000 1.185 127 Q HN 0.488 nan 8.270 nan 0.000 0.408 128 D N 5.958 126.358 120.400 -0.000 0.000 2.414 128 D HA 0.127 4.767 4.640 0.000 0.000 0.242 128 D C -2.080 174.210 176.300 -0.016 0.000 1.129 128 D CA -0.918 53.078 54.000 -0.007 0.000 0.885 128 D CB 0.641 41.439 40.800 -0.002 0.000 1.198 128 D HN 0.444 nan 8.370 nan 0.000 0.437 129 P HA 0.349 nan 4.420 nan 0.000 0.272 129 P C -0.108 177.164 177.300 -0.047 0.000 1.223 129 P CA -0.383 62.699 63.100 -0.031 0.000 0.784 129 P CB 1.158 32.844 31.700 -0.024 0.000 0.923 130 G N -0.201 108.559 108.800 -0.065 0.000 2.390 130 G HA2 0.335 4.295 3.960 0.000 0.000 0.294 130 G HA3 0.335 4.295 3.960 0.000 0.000 0.294 130 G C 0.586 175.428 174.900 -0.097 0.000 1.388 130 G CA 0.100 45.147 45.100 -0.089 0.000 0.804 130 G HN 0.449 nan 8.290 nan 0.000 0.505 131 T N -2.381 112.110 114.554 -0.104 0.000 2.812 131 T HA 0.130 4.480 4.350 0.000 0.000 0.264 131 T C 1.295 175.929 174.700 -0.109 0.000 1.042 131 T CA 2.041 64.089 62.100 -0.086 0.000 1.140 131 T CB -0.447 68.382 68.868 -0.065 0.000 0.870 131 T HN 1.405 nan 8.240 nan 0.000 0.445 132 T N 0.139 114.580 114.554 -0.189 0.000 2.809 132 T HA 0.683 5.033 4.350 0.000 0.000 0.296 132 T C 0.415 174.894 174.700 -0.369 0.000 1.015 132 T CA -0.902 61.078 62.100 -0.201 0.000 0.954 132 T CB 1.297 70.085 68.868 -0.133 0.000 0.950 132 T HN 0.217 nan 8.240 nan 0.000 0.450 133 L N 1.655 122.788 121.223 -0.149 0.000 2.731 133 L HA 0.453 4.793 4.340 0.000 0.000 0.240 133 L C 1.629 178.558 176.870 0.098 0.000 1.120 133 L CA -0.541 54.266 54.840 -0.055 0.000 0.913 133 L CB -0.046 41.990 42.059 -0.038 0.000 1.213 133 L HN 0.802 nan 8.230 nan 0.000 0.515 134 A N 1.992 124.866 122.820 0.091 0.000 2.515 134 A HA 0.382 4.702 4.320 0.000 0.000 0.263 134 A C 0.092 177.746 177.584 0.117 0.000 1.096 134 A CA 0.337 52.428 52.037 0.089 0.000 0.769 134 A CB -0.159 18.875 19.000 0.056 0.000 1.040 134 A HN 0.494 nan 8.150 nan 0.000 0.505 135 Q N 0.777 120.617 119.800 0.067 0.000 2.738 135 Q HA 0.595 4.935 4.340 0.000 0.000 0.301 135 Q C -1.877 174.123 176.000 -0.000 0.000 0.901 135 Q CA -0.885 54.926 55.803 0.013 0.000 0.756 135 Q CB 1.333 30.054 28.738 -0.027 0.000 1.463 135 Q HN 0.346 nan 8.270 nan 0.000 0.432 136 D N 0.878 121.265 120.400 -0.022 0.000 2.429 136 D HA 0.341 4.981 4.640 0.000 0.000 0.255 136 D C -1.597 174.685 176.300 -0.030 0.000 1.257 136 D CA -0.303 53.686 54.000 -0.019 0.000 0.890 136 D CB 1.128 41.917 40.800 -0.017 0.000 1.267 136 D HN 0.537 nan 8.370 nan 0.000 0.521 137 M N 2.962 122.543 119.600 -0.031 0.000 2.188 137 M HA 0.505 4.985 4.480 0.000 0.000 0.357 137 M C -2.213 174.066 176.300 -0.035 0.000 1.204 137 M CA -1.400 53.876 55.300 -0.041 0.000 1.095 137 M CB 0.888 33.460 32.600 -0.047 0.000 1.604 137 M HN 0.111 nan 8.290 nan 0.000 0.464 138 P HA 0.123 nan 4.420 nan 0.000 0.274 138 P C -1.118 176.160 177.300 -0.036 0.000 1.260 138 P CA -0.708 62.371 63.100 -0.035 0.000 0.793 138 P CB 0.353 32.031 31.700 -0.037 0.000 1.048 139 V N 1.085 120.977 119.914 -0.037 0.000 2.763 139 V HA 0.008 4.128 4.120 0.000 0.000 0.306 139 V C -0.066 176.003 176.094 -0.043 0.000 1.059 139 V CA 0.146 62.422 62.300 -0.040 0.000 1.138 139 V CB -0.274 31.515 31.823 -0.057 0.000 0.940 139 V HN 0.230 nan 8.190 nan 0.000 0.489 140 L N 5.758 126.965 121.223 -0.027 0.000 2.357 140 L HA 0.496 4.836 4.340 0.000 0.000 0.273 140 L C 0.188 177.033 176.870 -0.042 0.000 1.080 140 L CA -0.167 54.650 54.840 -0.037 0.000 0.803 140 L CB 1.668 43.726 42.059 -0.001 0.000 1.174 140 L HN 0.611 nan 8.230 nan 0.000 0.443 141 T N 1.114 115.624 114.554 -0.074 0.000 2.824 141 T HA 0.459 4.809 4.350 0.000 0.000 0.282 141 T C -0.710 173.976 174.700 -0.024 0.000 0.993 141 T CA -0.602 61.514 62.100 0.026 0.000 0.967 141 T CB 0.836 69.739 68.868 0.060 0.000 0.960 141 T HN 0.413 nan 8.240 nan 0.000 0.441 142 H N 1.718 120.923 119.070 0.224 0.000 2.573 142 H HA 0.498 5.054 4.556 0.000 0.000 0.351 142 H C -0.425 174.927 175.328 0.041 0.000 1.163 142 H CA -0.766 55.375 56.048 0.156 0.000 1.205 142 H CB 2.230 32.129 29.762 0.229 0.000 1.605 142 H HN 0.452 nan 8.280 nan 0.000 0.525 143 Q N 2.252 122.033 119.800 -0.033 0.000 2.330 143 Q HA 0.442 4.782 4.340 0.000 0.000 0.269 143 Q C -1.519 174.361 176.000 -0.200 0.000 1.022 143 Q CA -0.733 54.869 55.803 -0.335 0.000 0.796 143 Q CB 1.276 29.731 28.738 -0.472 0.000 1.271 143 Q HN 0.563 nan 8.270 nan 0.000 0.450 144 I N 4.586 125.016 120.570 -0.233 0.000 2.382 144 I HA 0.408 4.578 4.170 0.000 0.000 0.286 144 I C -0.484 175.612 176.117 -0.036 0.000 1.002 144 I CA -0.546 60.658 61.300 -0.159 0.000 1.135 144 I CB 1.750 39.491 38.000 -0.432 0.000 1.288 144 I HN 0.625 nan 8.210 nan 0.000 0.448 145 M N 7.027 126.710 119.600 0.138 0.000 2.393 145 M HA 0.440 4.920 4.480 0.000 0.000 0.316 145 M C -1.842 174.600 176.300 0.237 0.000 1.087 145 M CA -0.704 54.686 55.300 0.150 0.000 0.937 145 M CB 2.088 34.754 32.600 0.110 0.000 1.668 145 M HN 0.542 nan 8.290 nan 0.000 0.438 146 Y N 4.880 125.229 120.300 0.082 0.000 2.335 146 Y HA 0.588 5.138 4.550 0.000 0.000 0.339 146 Y C -1.625 174.310 175.900 0.059 0.000 0.987 146 Y CA -0.891 57.272 58.100 0.105 0.000 1.140 146 Y CB 1.131 39.653 38.460 0.103 0.000 1.173 146 Y HN 0.425 nan 8.280 nan 0.000 0.486 147 V N 9.891 129.604 119.914 -0.336 0.000 2.293 147 V HA 0.341 4.461 4.120 0.000 0.000 0.275 147 V C -2.213 173.514 176.094 -0.612 0.000 1.021 147 V CA -2.050 59.997 62.300 -0.422 0.000 0.815 147 V CB 0.822 32.508 31.823 -0.228 0.000 1.025 147 V HN 0.733 nan 8.190 nan 0.000 0.448 148 P HA 0.135 nan 4.420 nan 0.000 0.269 148 P C -2.415 174.756 177.300 -0.214 0.000 1.215 148 P CA -1.029 61.780 63.100 -0.484 0.000 0.780 148 P CB -0.154 31.363 31.700 -0.305 0.000 0.898 149 P HA -0.089 nan 4.420 nan 0.000 0.258 149 P C 0.851 178.110 177.300 -0.068 0.000 1.172 149 P CA 1.347 64.415 63.100 -0.053 0.000 0.762 149 P CB -0.164 31.512 31.700 -0.039 0.000 0.764 150 G N 2.099 110.858 108.800 -0.067 0.000 2.232 150 G HA2 -0.149 3.811 3.960 0.000 0.000 0.226 150 G HA3 -0.149 3.811 3.960 0.000 0.000 0.226 150 G C 0.505 175.347 174.900 -0.098 0.000 0.996 150 G CA -0.157 44.899 45.100 -0.073 0.000 0.626 150 G HN 0.878 nan 8.290 nan 0.000 0.509 151 G N 0.672 109.392 108.800 -0.133 0.000 2.606 151 G HA2 0.536 4.496 3.960 0.000 0.000 0.252 151 G HA3 0.536 4.496 3.960 0.000 0.000 0.252 151 G C -1.853 172.927 174.900 -0.201 0.000 1.206 151 G CA -0.423 44.579 45.100 -0.163 0.000 0.861 151 G HN 0.244 nan 8.290 nan 0.000 0.561 152 P HA 0.173 nan 4.420 nan 0.000 0.267 152 P C -0.020 177.011 177.300 -0.448 0.000 1.205 152 P CA 0.136 63.084 63.100 -0.253 0.000 0.765 152 P CB 0.537 32.108 31.700 -0.215 0.000 0.828 153 I N 1.386 121.688 120.570 -0.447 0.000 2.392 153 I HA 0.592 4.762 4.170 0.000 0.000 0.295 153 I C -2.534 173.160 176.117 -0.705 0.000 0.985 153 I CA -3.149 57.739 61.300 -0.686 0.000 1.221 153 I CB 1.373 39.077 38.000 -0.493 0.000 1.366 153 I HN 0.095 nan 8.210 nan 0.000 0.467 154 P HA 0.176 nan 4.420 nan 0.000 0.268 154 P C 0.029 177.055 177.300 -0.457 0.000 1.204 154 P CA -0.157 62.419 63.100 -0.874 0.000 0.768 154 P CB 1.421 32.290 31.700 -1.384 0.000 0.842 155 A N 3.704 126.370 122.820 -0.256 0.000 2.252 155 A HA 0.143 4.463 4.320 0.000 0.000 0.213 155 A C 0.467 178.067 177.584 0.027 0.000 1.188 155 A CA 0.748 52.769 52.037 -0.025 0.000 0.863 155 A CB -0.215 18.796 19.000 0.018 0.000 0.893 155 A HN 0.596 nan 8.150 nan 0.000 0.495 156 K N -1.919 118.399 120.400 -0.137 0.000 2.607 156 K HA 0.408 4.728 4.320 0.000 0.000 0.287 156 K C 0.474 177.060 176.600 -0.022 0.000 0.996 156 K CA -0.098 56.177 56.287 -0.020 0.000 0.876 156 K CB 1.154 33.719 32.500 0.110 0.000 1.496 156 K HN 0.186 nan 8.250 nan 0.000 0.415 157 V N -1.953 117.984 119.914 0.038 0.000 2.469 157 V HA -0.233 3.887 4.120 0.000 0.000 0.251 157 V C 1.102 177.122 176.094 -0.124 0.000 1.064 157 V CA 1.980 64.242 62.300 -0.064 0.000 1.066 157 V CB -0.974 30.835 31.823 -0.023 0.000 0.667 157 V HN 0.951 nan 8.190 nan 0.000 0.461 158 D N 0.866 121.283 120.400 0.029 0.000 2.491 158 D HA 0.098 4.738 4.640 0.000 0.000 0.228 158 D C 0.189 176.581 176.300 0.152 0.000 1.183 158 D CA 0.082 54.114 54.000 0.054 0.000 0.827 158 D CB -0.110 40.716 40.800 0.044 0.000 0.989 158 D HN 0.743 nan 8.370 nan 0.000 0.494 159 D N -0.290 120.266 120.400 0.259 0.000 2.277 159 D HA -0.001 4.639 4.640 0.000 0.000 0.250 159 D C 1.620 178.001 176.300 0.135 0.000 1.032 159 D CA -0.904 53.197 54.000 0.169 0.000 0.947 159 D CB 0.729 41.563 40.800 0.056 0.000 1.159 159 D HN 0.052 nan 8.370 nan 0.000 0.460 160 Y N 1.314 121.640 120.300 0.044 0.000 2.228 160 Y HA -0.207 4.343 4.550 0.000 0.000 0.285 160 Y C 2.058 177.945 175.900 -0.021 0.000 1.178 160 Y CA 1.575 59.688 58.100 0.022 0.000 1.202 160 Y CB -1.173 37.279 38.460 -0.013 0.000 0.974 160 Y HN 0.365 nan 8.280 nan 0.000 0.527 161 A N 0.382 122.514 122.820 -1.147 0.000 2.032 161 A HA -0.199 4.121 4.320 0.000 0.000 0.221 161 A C 1.717 178.971 177.584 -0.550 0.000 1.165 161 A CA 1.507 52.923 52.037 -1.035 0.000 0.645 161 A CB -1.690 16.610 19.000 -1.166 0.000 0.807 161 A HN 0.794 nan 8.150 nan 0.000 0.453 162 W N 0.095 121.229 121.300 -0.278 0.000 2.848 162 W HA -0.002 4.658 4.660 0.000 0.000 0.241 162 W C 2.160 178.668 176.519 -0.017 0.000 1.289 162 W CA 0.683 57.950 57.345 -0.131 0.000 1.396 162 W CB -0.162 29.245 29.460 -0.088 0.000 1.138 162 W HN 0.466 nan 8.180 nan 0.000 0.677 163 Q N -0.091 119.796 119.800 0.145 0.000 2.224 163 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 163 Q C 1.359 177.440 176.000 0.136 0.000 0.970 163 Q CA 1.719 57.608 55.803 0.145 0.000 0.865 163 Q CB -0.598 28.207 28.738 0.111 0.000 0.922 163 Q HN 0.293 nan 8.270 nan 0.000 0.445 164 T N -1.461 113.141 114.554 0.079 0.000 3.760 164 T HA -0.238 4.112 4.350 0.000 0.000 0.366 164 T C 1.023 175.770 174.700 0.078 0.000 0.761 164 T CA 0.509 62.651 62.100 0.070 0.000 1.887 164 T CB -2.366 66.584 68.868 0.136 0.000 1.811 164 T HN 0.516 nan 8.240 nan 0.000 0.749 165 S N -0.501 115.234 115.700 0.058 0.000 2.419 165 S HA -0.132 4.338 4.470 0.000 0.000 0.235 165 S C 1.635 176.263 174.600 0.047 0.000 1.019 165 S CA 1.359 59.593 58.200 0.056 0.000 0.982 165 S CB -0.304 62.924 63.200 0.047 0.000 0.789 165 S HN 0.781 nan 8.310 nan 0.000 0.490 166 T N 0.428 115.000 114.554 0.031 0.000 3.057 166 T HA 0.261 4.611 4.350 0.000 0.000 0.254 166 T C 0.149 174.864 174.700 0.025 0.000 0.965 166 T CA -0.462 61.653 62.100 0.025 0.000 0.978 166 T CB -0.169 68.704 68.868 0.008 0.000 1.169 166 T HN 0.274 nan 8.240 nan 0.000 0.489 167 N N 3.231 121.932 118.700 0.001 0.000 2.479 167 N HA 0.232 4.973 4.740 0.000 0.000 0.257 167 N C -2.623 172.932 175.510 0.074 0.000 1.232 167 N CA -1.258 51.793 53.050 0.002 0.000 0.920 167 N CB 0.303 38.751 38.487 -0.065 0.000 1.105 167 N HN 0.228 nan 8.380 nan 0.000 0.444 168 P HA 0.225 nan 4.420 nan 0.000 0.285 168 P C -0.787 176.607 177.300 0.157 0.000 1.259 168 P CA -0.190 63.008 63.100 0.163 0.000 0.794 168 P CB 1.028 32.849 31.700 0.201 0.000 0.940 169 S N 2.210 117.988 115.700 0.129 0.000 2.595 169 S HA 0.650 5.120 4.470 0.000 0.000 0.281 169 S C -0.377 174.238 174.600 0.025 0.000 1.117 169 S CA -0.637 57.586 58.200 0.039 0.000 0.873 169 S CB 1.066 64.252 63.200 -0.023 0.000 1.108 169 S HN 0.328 nan 8.310 nan 0.000 0.477 170 I N 2.092 122.596 120.570 -0.110 0.000 2.498 170 I HA 0.436 4.606 4.170 0.000 0.000 0.290 170 I C -1.557 174.453 176.117 -0.178 0.000 1.032 170 I CA -0.467 60.830 61.300 -0.006 0.000 1.073 170 I CB 1.497 39.530 38.000 0.054 0.000 1.251 170 I HN 0.477 nan 8.210 nan 0.000 0.426 171 F N 4.971 125.027 119.950 0.177 0.000 2.411 171 F HA 0.388 4.915 4.527 0.000 0.000 0.352 171 F C -0.449 175.514 175.800 0.273 0.000 1.123 171 F CA -0.390 57.721 58.000 0.185 0.000 1.044 171 F CB 1.368 40.439 39.000 0.120 0.000 1.135 171 F HN 0.422 nan 8.300 nan 0.000 0.461 172 W N 3.683 125.107 121.300 0.206 0.000 2.883 172 W HA 0.628 5.288 4.660 0.000 0.000 0.335 172 W C -1.439 175.207 176.519 0.211 0.000 1.083 172 W CA -0.642 56.808 57.345 0.175 0.000 1.233 172 W CB 2.035 31.564 29.460 0.115 0.000 1.412 172 W HN 0.318 nan 8.180 nan 0.000 0.490 173 T N 4.799 118.913 114.554 -0.733 0.000 2.797 173 T HA 0.243 4.593 4.350 0.000 0.000 0.279 173 T C -0.416 173.533 174.700 -1.252 0.000 0.991 173 T CA -0.653 61.045 62.100 -0.670 0.000 0.979 173 T CB 1.327 69.999 68.868 -0.326 0.000 0.943 173 T HN 0.374 nan 8.240 nan 0.000 0.444 174 E N 0.908 120.637 120.200 -0.786 0.000 2.437 174 E HA 0.308 4.658 4.350 0.000 0.000 0.263 174 E C 1.203 177.612 176.600 -0.318 0.000 1.030 174 E CA 0.773 56.838 56.400 -0.558 0.000 0.934 174 E CB 0.317 29.979 29.700 -0.065 0.000 0.943 174 E HN 1.004 nan 8.360 nan 0.000 0.444 175 G N 2.381 111.110 108.800 -0.119 0.000 2.213 175 G HA2 -0.207 3.753 3.960 0.000 0.000 0.226 175 G HA3 -0.207 3.753 3.960 0.000 0.000 0.226 175 G C 0.228 175.130 174.900 0.003 0.000 0.992 175 G CA -0.248 44.833 45.100 -0.032 0.000 0.632 175 G HN 0.495 nan 8.290 nan 0.000 0.511 176 N N 0.619 119.308 118.700 -0.018 0.000 2.502 176 N HA 0.651 5.391 4.740 0.000 0.000 0.280 176 N C 0.611 176.326 175.510 0.341 0.000 1.223 176 N CA 0.245 53.355 53.050 0.100 0.000 0.966 176 N CB 1.181 39.648 38.487 -0.033 0.000 1.203 176 N HN 0.636 nan 8.380 nan 0.000 0.565 177 A N 1.142 124.133 122.820 0.285 0.000 2.531 177 A HA 0.242 4.563 4.320 0.000 0.000 0.236 177 A C -2.043 175.757 177.584 0.361 0.000 1.062 177 A CA -0.528 51.659 52.037 0.250 0.000 0.760 177 A CB -0.744 18.353 19.000 0.162 0.000 0.995 177 A HN 0.386 nan 8.150 nan 0.000 0.501 178 P HA 0.212 nan 4.420 nan 0.000 0.265 178 P C -0.007 177.236 177.300 -0.095 0.000 1.187 178 P CA 0.568 63.615 63.100 -0.089 0.000 0.766 178 P CB 0.515 32.138 31.700 -0.128 0.000 0.820 179 A N 3.825 126.439 122.820 -0.343 0.000 2.483 179 A HA 0.407 4.727 4.320 0.000 0.000 0.238 179 A C 0.422 178.048 177.584 0.069 0.000 1.070 179 A CA 0.386 52.389 52.037 -0.056 0.000 0.770 179 A CB -0.131 18.813 19.000 -0.092 0.000 1.008 179 A HN 0.674 nan 8.150 nan 0.000 0.497 180 R N 0.988 121.553 120.500 0.107 0.000 2.663 180 R HA 0.620 4.960 4.340 0.000 0.000 0.267 180 R C -1.828 174.516 176.300 0.074 0.000 1.038 180 R CA -0.563 55.561 56.100 0.040 0.000 0.886 180 R CB 1.165 31.458 30.300 -0.010 0.000 1.249 180 R HN 1.051 nan 8.270 nan 0.000 0.463 181 M N -0.166 119.456 119.600 0.036 0.000 2.732 181 M HA 0.456 4.936 4.480 0.000 0.000 0.272 181 M C -1.446 174.859 176.300 0.009 0.000 1.203 181 M CA -0.693 54.637 55.300 0.050 0.000 0.841 181 M CB 1.789 34.449 32.600 0.099 0.000 1.685 181 M HN 0.285 nan 8.290 nan 0.000 0.492 182 S N 0.685 116.397 115.700 0.021 0.000 2.549 182 S HA 0.912 5.382 4.470 0.000 0.000 0.297 182 S C -0.942 173.665 174.600 0.012 0.000 1.115 182 S CA -0.556 57.649 58.200 0.008 0.000 1.059 182 S CB 1.043 64.265 63.200 0.037 0.000 1.046 182 S HN 0.561 nan 8.310 nan 0.000 0.506 183 I N 4.094 124.660 120.570 -0.006 0.000 2.509 183 I HA 0.455 4.625 4.170 0.000 0.000 0.293 183 I C -2.149 174.000 176.117 0.052 0.000 1.020 183 I CA -2.009 59.286 61.300 -0.008 0.000 1.088 183 I CB 2.280 40.226 38.000 -0.089 0.000 1.267 183 I HN 0.421 nan 8.210 nan 0.000 0.430 184 P HA 0.133 nan 4.420 nan 0.000 0.293 184 P C -0.543 176.848 177.300 0.151 0.000 1.304 184 P CA -0.447 62.728 63.100 0.126 0.000 0.767 184 P CB 0.503 32.262 31.700 0.099 0.000 1.247 185 F N 1.881 121.849 119.950 0.029 0.000 2.506 185 F HA 0.122 4.649 4.527 0.000 0.000 0.369 185 F C 1.212 176.964 175.800 -0.078 0.000 1.114 185 F CA -0.416 57.545 58.000 -0.066 0.000 1.121 185 F CB -0.727 38.173 39.000 -0.167 0.000 1.104 185 F HN 0.123 nan 8.300 nan 0.000 0.564 186 I N 1.999 122.272 120.570 -0.495 0.000 3.928 186 I HA 0.235 4.405 4.170 0.000 0.000 0.335 186 I C 0.798 176.600 176.117 -0.526 0.000 1.325 186 I CA -0.235 60.825 61.300 -0.401 0.000 1.107 186 I CB -0.384 37.544 38.000 -0.120 0.000 1.014 186 I HN 0.464 nan 8.210 nan 0.000 0.400 187 S N 2.052 117.104 115.700 -1.080 0.000 2.576 187 S HA 0.194 4.664 4.470 0.000 0.000 0.272 187 S C 1.306 175.655 174.600 -0.419 0.000 1.352 187 S CA -0.308 57.493 58.200 -0.666 0.000 1.021 187 S CB 0.601 63.280 63.200 -0.869 0.000 0.887 187 S HN 0.502 nan 8.310 nan 0.000 0.542 188 I N 1.245 121.693 120.570 -0.203 0.000 3.419 188 I HA 0.390 4.560 4.170 0.000 0.000 0.286 188 I C 0.978 177.040 176.117 -0.090 0.000 1.268 188 I CA -0.233 60.992 61.300 -0.125 0.000 1.414 188 I CB -0.719 37.233 38.000 -0.080 0.000 1.074 188 I HN 0.488 nan 8.210 nan 0.000 0.457 189 G N 1.089 109.835 108.800 -0.090 0.000 2.613 189 G HA2 0.229 4.189 3.960 0.000 0.000 0.303 189 G HA3 0.229 4.189 3.960 0.000 0.000 0.303 189 G C -0.204 174.710 174.900 0.022 0.000 1.312 189 G CA -0.589 44.486 45.100 -0.042 0.000 1.036 189 G HN 0.194 nan 8.290 nan 0.000 0.513 190 N N -0.465 118.221 118.700 -0.024 0.000 2.463 190 N HA 0.389 5.129 4.740 0.000 0.000 0.181 190 N C 0.294 175.740 175.510 -0.106 0.000 1.078 190 N CA 0.839 53.862 53.050 -0.044 0.000 0.902 190 N CB 0.573 38.953 38.487 -0.178 0.000 0.970 190 N HN 0.663 nan 8.380 nan 0.000 0.451 191 A N -0.651 122.155 122.820 -0.022 0.000 2.604 191 A HA 0.499 4.819 4.320 0.000 0.000 0.295 191 A C -1.714 175.967 177.584 0.161 0.000 1.067 191 A CA -0.743 51.274 52.037 -0.034 0.000 0.683 191 A CB 0.496 19.387 19.000 -0.183 0.000 1.281 191 A HN 0.029 nan 8.150 nan 0.000 0.407 192 Y N 0.862 121.336 120.300 0.289 0.000 2.346 192 Y HA 0.447 4.997 4.550 0.000 0.000 0.330 192 Y C 1.065 177.117 175.900 0.254 0.000 1.178 192 Y CA 0.183 58.395 58.100 0.186 0.000 1.331 192 Y CB 1.171 39.676 38.460 0.075 0.000 1.253 192 Y HN 0.494 nan 8.280 nan 0.000 0.529 193 S N 2.887 118.818 115.700 0.386 0.000 2.437 193 S HA 0.203 4.673 4.470 0.000 0.000 0.305 193 S C 0.720 175.419 174.600 0.166 0.000 1.109 193 S CA -0.843 57.584 58.200 0.378 0.000 1.099 193 S CB 0.590 64.018 63.200 0.379 0.000 1.004 193 S HN 0.619 nan 8.310 nan 0.000 0.475 194 N N 1.537 120.277 118.700 0.067 0.000 2.416 194 N HA 0.161 4.902 4.740 0.000 0.000 0.177 194 N C -0.612 174.459 175.510 -0.731 0.000 1.036 194 N CA 0.841 53.704 53.050 -0.312 0.000 0.901 194 N CB 0.122 38.438 38.487 -0.286 0.000 0.976 194 N HN 0.479 nan 8.380 nan 0.000 0.444 195 F N -1.153 118.822 119.950 0.041 0.000 2.599 195 F HA 0.345 4.872 4.527 0.000 0.000 0.311 195 F C -0.895 175.034 175.800 0.215 0.000 1.076 195 F CA -1.117 56.946 58.000 0.105 0.000 0.937 195 F CB 1.664 40.679 39.000 0.024 0.000 1.282 195 F HN -0.234 nan 8.300 nan 0.000 0.460 196 Y N 1.669 122.095 120.300 0.210 0.000 2.294 196 Y HA 0.302 4.853 4.550 0.000 0.000 0.329 196 Y C -1.213 174.616 175.900 -0.118 0.000 1.135 196 Y CA -1.347 56.790 58.100 0.060 0.000 1.213 196 Y CB 0.884 39.356 38.460 0.019 0.000 1.141 196 Y HN 0.566 nan 8.280 nan 0.000 0.446 197 D N 4.033 124.189 120.400 -0.407 0.000 2.517 197 D HA 0.538 5.178 4.640 0.000 0.000 0.220 197 D C 0.099 176.009 176.300 -0.650 0.000 1.158 197 D CA 1.003 54.758 54.000 -0.409 0.000 0.992 197 D CB -0.042 40.687 40.800 -0.117 0.000 1.058 197 D HN 0.872 nan 8.370 nan 0.000 0.516 198 G N 1.169 109.349 108.800 -1.034 0.000 2.488 198 G HA2 0.415 4.375 3.960 0.000 0.000 0.301 198 G HA3 0.415 4.375 3.960 0.000 0.000 0.301 198 G C -1.612 172.917 174.900 -0.619 0.000 1.339 198 G CA -0.992 43.618 45.100 -0.816 0.000 0.803 198 G HN 0.197 nan 8.290 nan 0.000 0.482 199 W N -0.589 120.756 121.300 0.075 0.000 2.703 199 W HA 0.564 5.224 4.660 0.000 0.000 0.359 199 W C 1.493 178.093 176.519 0.134 0.000 1.168 199 W CA 0.106 57.544 57.345 0.154 0.000 1.177 199 W CB 1.945 31.466 29.460 0.101 0.000 1.434 199 W HN 0.640 nan 8.180 nan 0.000 0.618 200 S N -0.878 115.009 115.700 0.312 0.000 2.439 200 S HA 0.092 4.563 4.470 0.000 0.000 0.224 200 S C 0.221 174.771 174.600 -0.083 0.000 1.029 200 S CA 0.119 58.362 58.200 0.072 0.000 0.946 200 S CB -0.404 62.827 63.200 0.050 0.000 0.797 200 S HN 0.491 nan 8.310 nan 0.000 0.504 201 N N 0.454 119.157 118.700 0.004 0.000 2.487 201 N HA 0.374 5.115 4.740 0.000 0.000 0.292 201 N C -0.416 175.026 175.510 -0.113 0.000 1.108 201 N CA -0.398 52.598 53.050 -0.090 0.000 0.956 201 N CB 0.808 39.304 38.487 0.015 0.000 1.176 201 N HN 0.103 nan 8.380 nan 0.000 0.484 202 F N 0.448 120.443 119.950 0.076 0.000 2.333 202 F HA -0.114 4.413 4.527 0.000 0.000 0.300 202 F C 2.020 177.831 175.800 0.018 0.000 1.083 202 F CA 0.583 58.620 58.000 0.062 0.000 1.395 202 F CB 0.031 39.058 39.000 0.045 0.000 1.056 202 F HN 0.482 nan 8.300 nan 0.000 0.529 203 D N 0.154 120.633 120.400 0.131 0.000 2.309 203 D HA -0.142 4.498 4.640 0.000 0.000 0.212 203 D C 0.600 176.817 176.300 -0.139 0.000 0.968 203 D CA 0.888 54.891 54.000 0.004 0.000 0.882 203 D CB -0.152 40.632 40.800 -0.025 0.000 0.918 203 D HN 0.297 nan 8.370 nan 0.000 0.503 204 Q N -1.110 118.566 119.800 -0.206 0.000 2.451 204 Q HA -0.183 4.157 4.340 0.000 0.000 0.284 204 Q C -0.384 174.908 176.000 -1.181 0.000 1.326 204 Q CA 0.527 55.946 55.803 -0.639 0.000 0.762 204 Q CB -0.971 27.479 28.738 -0.480 0.000 1.160 204 Q HN 0.305 nan 8.270 nan 0.000 0.419 205 R N -1.536 118.587 120.500 -0.630 0.000 2.906 205 R HA 0.810 5.150 4.340 0.000 0.000 0.258 205 R C 0.490 176.830 176.300 0.067 0.000 1.156 205 R CA -0.523 55.305 56.100 -0.454 0.000 0.996 205 R CB 1.213 31.371 30.300 -0.238 0.000 1.259 205 R HN 0.246 nan 8.270 nan 0.000 0.462 206 G N 0.349 109.241 108.800 0.154 0.000 2.481 206 G HA2 -0.250 3.710 3.960 0.000 0.000 0.230 206 G HA3 -0.250 3.710 3.960 0.000 0.000 0.230 206 G C -0.791 174.326 174.900 0.362 0.000 1.210 206 G CA -0.292 44.941 45.100 0.221 0.000 0.936 206 G HN 0.533 nan 8.290 nan 0.000 0.583 207 S N -0.146 115.714 115.700 0.267 0.000 2.584 207 S HA 0.568 5.038 4.470 0.000 0.000 0.273 207 S C -0.540 174.190 174.600 0.216 0.000 1.311 207 S CA 0.191 58.506 58.200 0.192 0.000 1.034 207 S CB 1.466 64.695 63.200 0.049 0.000 0.939 207 S HN 1.031 nan 8.310 nan 0.000 0.513 208 Y N 0.936 121.165 120.300 -0.118 0.000 2.409 208 Y HA 0.592 5.142 4.550 0.000 0.000 0.343 208 Y C 0.207 175.949 175.900 -0.264 0.000 0.973 208 Y CA 0.573 58.377 58.100 -0.494 0.000 1.064 208 Y CB 0.917 38.851 38.460 -0.878 0.000 1.207 208 Y HN 1.047 nan 8.280 nan 0.000 0.452 209 G N 3.755 111.913 108.800 -1.069 0.000 2.661 209 G HA2 -0.309 3.651 3.960 0.000 0.000 0.685 209 G HA3 -0.309 3.651 3.960 0.000 0.000 0.685 209 G C -0.138 174.669 174.900 -0.155 0.000 1.298 209 G CA -0.124 44.592 45.100 -0.640 0.000 0.855 209 G HN 1.386 nan 8.290 nan 0.000 0.560 210 Y N -0.381 119.913 120.300 -0.011 0.000 2.298 210 Y HA -0.185 4.365 4.550 0.000 0.000 0.287 210 Y C 2.304 178.179 175.900 -0.042 0.000 1.164 210 Y CA 1.966 60.071 58.100 0.009 0.000 1.229 210 Y CB -0.417 38.020 38.460 -0.038 0.000 0.977 210 Y HN 0.651 nan 8.280 nan 0.000 0.538 211 N N 0.658 119.090 118.700 -0.446 0.000 2.272 211 N HA -0.219 4.521 4.740 0.000 0.000 0.185 211 N C 1.884 177.283 175.510 -0.184 0.000 1.014 211 N CA 1.745 54.639 53.050 -0.261 0.000 0.870 211 N CB -0.206 38.078 38.487 -0.337 0.000 0.975 211 N HN 0.671 nan 8.380 nan 0.000 0.433 212 T N -0.755 113.690 114.554 -0.181 0.000 2.962 212 T HA -0.023 4.327 4.350 0.000 0.000 0.270 212 T C 1.759 176.319 174.700 -0.233 0.000 1.088 212 T CA 0.619 62.608 62.100 -0.184 0.000 1.127 212 T CB -0.167 68.622 68.868 -0.133 0.000 0.883 212 T HN 0.222 nan 8.240 nan 0.000 0.493 213 L N 0.760 121.838 121.223 -0.242 0.000 2.607 213 L HA 0.342 4.682 4.340 0.000 0.000 0.228 213 L C 1.214 178.021 176.870 -0.105 0.000 1.123 213 L CA -0.180 54.535 54.840 -0.208 0.000 0.890 213 L CB -0.321 41.610 42.059 -0.213 0.000 1.103 213 L HN 0.319 nan 8.230 nan 0.000 0.468 214 N N 1.705 120.350 118.700 -0.092 0.000 2.469 214 N HA 0.031 4.771 4.740 0.000 0.000 0.239 214 N C -0.632 174.800 175.510 -0.129 0.000 1.053 214 N CA 0.090 53.089 53.050 -0.085 0.000 0.937 214 N CB 0.429 38.882 38.487 -0.056 0.000 1.163 214 N HN 0.090 nan 8.380 nan 0.000 0.509 215 N N 4.683 123.318 118.700 -0.108 0.000 2.697 215 N HA 0.150 4.890 4.740 0.000 0.000 0.253 215 N C -0.235 175.228 175.510 -0.079 0.000 1.604 215 N CA -0.282 52.702 53.050 -0.109 0.000 0.772 215 N CB 0.518 38.952 38.487 -0.089 0.000 1.267 215 N HN 0.471 nan 8.380 nan 0.000 0.510 216 L N -0.020 121.145 121.223 -0.097 0.000 2.567 216 L HA 0.442 4.782 4.340 0.000 0.000 0.225 216 L C 1.476 178.375 176.870 0.049 0.000 1.119 216 L CA 0.523 55.344 54.840 -0.033 0.000 0.871 216 L CB -0.806 41.202 42.059 -0.085 0.000 1.036 216 L HN 0.535 nan 8.230 nan 0.000 0.459 217 G N -1.347 107.416 108.800 -0.061 0.000 2.582 217 G HA2 -0.173 3.787 3.960 0.000 0.000 0.222 217 G HA3 -0.173 3.787 3.960 0.000 0.000 0.222 217 G C -0.804 174.009 174.900 -0.145 0.000 1.311 217 G CA -0.538 44.559 45.100 -0.005 0.000 0.915 217 G HN 0.310 nan 8.290 nan 0.000 0.528 218 H N -1.352 117.732 119.070 0.022 0.000 2.834 218 H HA 0.813 5.369 4.556 0.000 0.000 0.369 218 H C -0.016 175.439 175.328 0.211 0.000 1.174 218 H CA -0.610 55.453 56.048 0.026 0.000 1.165 218 H CB 1.630 31.438 29.762 0.078 0.000 1.820 218 H HN 0.576 nan 8.280 nan 0.000 0.558 219 I N 1.842 122.579 120.570 0.277 0.000 2.465 219 I HA 0.248 4.418 4.170 0.000 0.000 0.291 219 I C -1.191 175.012 176.117 0.144 0.000 1.014 219 I CA -0.561 60.941 61.300 0.336 0.000 1.093 219 I CB 1.118 39.374 38.000 0.426 0.000 1.267 219 I HN 0.436 nan 8.210 nan 0.000 0.431 220 Y N 5.241 125.651 120.300 0.184 0.000 2.376 220 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 220 Y C -0.315 175.756 175.900 0.285 0.000 0.965 220 Y CA -0.717 57.506 58.100 0.205 0.000 1.078 220 Y CB 2.224 40.648 38.460 -0.060 0.000 1.193 220 Y HN 0.238 nan 8.280 nan 0.000 0.452 221 V N 5.614 125.740 119.914 0.353 0.000 2.841 221 V HA 0.877 4.997 4.120 0.000 0.000 0.310 221 V C -1.371 174.629 176.094 -0.156 0.000 1.090 221 V CA -0.571 61.748 62.300 0.031 0.000 0.930 221 V CB 1.931 33.598 31.823 -0.261 0.000 1.014 221 V HN 0.936 nan 8.190 nan 0.000 0.425 222 R N 3.164 123.468 120.500 -0.326 0.000 2.795 222 R HA 0.644 4.984 4.340 0.000 0.000 0.268 222 R C -1.355 174.816 176.300 -0.215 0.000 1.041 222 R CA -0.979 54.923 56.100 -0.329 0.000 0.927 222 R CB 1.214 31.102 30.300 -0.687 0.000 1.235 222 R HN 0.777 nan 8.270 nan 0.000 0.463 223 H N -0.480 118.609 119.070 0.031 0.000 2.562 223 H HA 0.214 4.770 4.556 0.000 0.000 0.352 223 H C 0.801 176.045 175.328 -0.140 0.000 1.125 223 H CA -0.209 55.805 56.048 -0.058 0.000 1.379 223 H CB 1.657 31.391 29.762 -0.047 0.000 1.464 223 H HN 0.344 nan 8.280 nan 0.000 0.563 224 V N 0.882 120.798 119.914 0.004 0.000 2.283 224 V HA -0.116 4.004 4.120 0.000 0.000 0.222 224 V C 0.814 176.896 176.094 -0.020 0.000 1.035 224 V CA 1.330 63.627 62.300 -0.005 0.000 1.028 224 V CB -0.145 31.735 31.823 0.094 0.000 0.659 224 V HN 0.636 nan 8.190 nan 0.000 0.468 225 S N 0.078 115.769 115.700 -0.014 0.000 2.257 225 S HA 0.419 4.889 4.470 0.000 0.000 0.191 225 S C 0.709 175.287 174.600 -0.038 0.000 1.386 225 S CA 0.090 58.274 58.200 -0.026 0.000 1.233 225 S CB 0.588 63.773 63.200 -0.026 0.000 1.138 225 S HN 0.660 nan 8.310 nan 0.000 0.483 226 G N 0.914 109.689 108.800 -0.041 0.000 3.448 226 G HA2 0.113 4.073 3.960 0.000 0.000 0.261 226 G HA3 0.113 4.073 3.960 0.000 0.000 0.261 226 G C 0.156 174.969 174.900 -0.144 0.000 1.173 226 G CA -0.301 44.736 45.100 -0.105 0.000 0.835 226 G HN 0.484 nan 8.290 nan 0.000 0.534 227 S N 1.176 116.822 115.700 -0.090 0.000 2.509 227 S HA 0.317 4.787 4.470 0.000 0.000 0.287 227 S C 0.764 175.307 174.600 -0.094 0.000 1.248 227 S CA -0.125 58.024 58.200 -0.083 0.000 1.089 227 S CB 0.570 63.742 63.200 -0.046 0.000 0.900 227 S HN 0.595 nan 8.310 nan 0.000 0.496 228 S N 3.617 119.252 115.700 -0.108 0.000 2.593 228 S HA 0.522 4.992 4.470 0.000 0.000 0.297 228 S C -2.239 172.292 174.600 -0.115 0.000 1.112 228 S CA -1.635 56.500 58.200 -0.109 0.000 1.043 228 S CB 1.283 64.418 63.200 -0.109 0.000 1.054 228 S HN 0.232 nan 8.310 nan 0.000 0.516 229 P HA -0.064 nan 4.420 nan 0.000 0.215 229 P C -0.085 177.047 177.300 -0.279 0.000 1.157 229 P CA 1.463 64.390 63.100 -0.288 0.000 0.874 229 P CB -0.026 31.396 31.700 -0.463 0.000 0.790 230 H N -1.882 117.170 119.070 -0.029 0.000 2.469 230 H HA 0.285 4.841 4.556 0.000 0.000 0.342 230 H C -2.228 173.078 175.328 -0.037 0.000 1.115 230 H CA -3.191 52.841 56.048 -0.026 0.000 1.204 230 H CB 0.251 30.000 29.762 -0.022 0.000 1.492 230 H HN 0.019 nan 8.280 nan 0.000 0.499 231 P HA 0.098 nan 4.420 nan 0.000 0.266 231 P C -0.212 177.091 177.300 0.004 0.000 1.195 231 P CA 0.247 63.360 63.100 0.022 0.000 0.768 231 P CB 1.058 32.773 31.700 0.024 0.000 0.838 232 I N 1.830 122.375 120.570 -0.042 0.000 2.509 232 I HA 0.264 4.434 4.170 0.000 0.000 0.293 232 I C 0.275 176.362 176.117 -0.050 0.000 1.020 232 I CA -0.422 60.849 61.300 -0.048 0.000 1.088 232 I CB 2.195 40.147 38.000 -0.081 0.000 1.267 232 I HN 0.155 nan 8.210 nan 0.000 0.430 233 T N 4.001 118.537 114.554 -0.029 0.000 2.770 233 T HA 0.376 4.726 4.350 0.000 0.000 0.283 233 T C -0.254 174.405 174.700 -0.067 0.000 0.988 233 T CA -0.473 61.603 62.100 -0.040 0.000 0.957 233 T CB 1.144 69.995 68.868 -0.029 0.000 0.930 233 T HN 0.460 nan 8.240 nan 0.000 0.443 234 S N 2.318 117.909 115.700 -0.181 0.000 2.565 234 S HA 0.664 5.134 4.470 0.000 0.000 0.290 234 S C 0.010 174.415 174.600 -0.325 0.000 1.150 234 S CA -0.759 57.275 58.200 -0.276 0.000 1.058 234 S CB 1.256 64.163 63.200 -0.488 0.000 1.032 234 S HN 0.675 nan 8.310 nan 0.000 0.510 235 T N 2.566 117.038 114.554 -0.137 0.000 2.812 235 T HA 0.504 4.854 4.350 0.000 0.000 0.282 235 T C -0.523 174.182 174.700 0.008 0.000 0.990 235 T CA -0.356 61.715 62.100 -0.049 0.000 0.960 235 T CB 0.861 69.695 68.868 -0.058 0.000 0.948 235 T HN 0.561 nan 8.240 nan 0.000 0.438 236 I N 2.884 123.503 120.570 0.082 0.000 2.412 236 I HA 0.599 4.769 4.170 0.000 0.000 0.296 236 I C -0.475 175.600 176.117 -0.071 0.000 0.987 236 I CA -0.950 60.378 61.300 0.047 0.000 1.180 236 I CB 0.933 38.995 38.000 0.103 0.000 1.340 236 I HN 0.437 nan 8.210 nan 0.000 0.455 237 R N 6.091 126.562 120.500 -0.047 0.000 2.480 237 R HA 0.543 4.883 4.340 0.000 0.000 0.306 237 R C -1.417 174.797 176.300 -0.143 0.000 0.958 237 R CA -0.644 55.352 56.100 -0.175 0.000 0.861 237 R CB 2.245 32.496 30.300 -0.081 0.000 1.171 237 R HN 0.505 nan 8.270 nan 0.000 0.445 238 V N 4.600 124.288 119.914 -0.375 0.000 2.398 238 V HA 0.512 4.632 4.120 0.000 0.000 0.286 238 V C -1.490 174.200 176.094 -0.674 0.000 1.026 238 V CA -0.425 61.683 62.300 -0.321 0.000 0.868 238 V CB 0.981 32.736 31.823 -0.113 0.000 0.982 238 V HN 0.619 nan 8.190 nan 0.000 0.443 239 Y N 6.453 126.585 120.300 -0.280 0.000 2.360 239 Y HA 0.721 5.271 4.550 0.000 0.000 0.337 239 Y C -0.286 175.629 175.900 0.025 0.000 1.039 239 Y CA -0.926 57.056 58.100 -0.196 0.000 1.109 239 Y CB 1.756 40.115 38.460 -0.168 0.000 1.201 239 Y HN 0.575 nan 8.280 nan 0.000 0.458 240 F N 2.731 122.633 119.950 -0.079 0.000 2.469 240 F HA 0.493 5.020 4.527 0.000 0.000 0.332 240 F C -0.084 175.635 175.800 -0.135 0.000 1.103 240 F CA -1.921 56.011 58.000 -0.113 0.000 0.979 240 F CB 2.069 41.004 39.000 -0.109 0.000 1.137 240 F HN 0.275 nan 8.300 nan 0.000 0.463 241 K N 5.341 125.731 120.400 -0.016 0.000 2.656 241 K HA 0.406 4.727 4.320 0.000 0.000 0.241 241 K C -3.153 173.297 176.600 -0.249 0.000 0.967 241 K CA -1.676 54.535 56.287 -0.127 0.000 0.946 241 K CB 2.070 34.507 32.500 -0.105 0.000 1.164 241 K HN 0.203 nan 8.250 nan 0.000 0.459 242 P HA 0.090 nan 4.420 nan 0.000 0.271 242 P C -1.352 175.731 177.300 -0.362 0.000 1.216 242 P CA -0.005 62.726 63.100 -0.616 0.000 0.776 242 P CB 0.572 31.587 31.700 -1.142 0.000 0.881 243 K N 0.879 121.109 120.400 -0.284 0.000 2.502 243 K HA 0.493 4.813 4.320 0.000 0.000 0.257 243 K C -1.025 175.375 176.600 -0.335 0.000 0.938 243 K CA -0.977 55.082 56.287 -0.379 0.000 0.819 243 K CB 1.244 33.398 32.500 -0.577 0.000 1.333 243 K HN 0.527 nan 8.250 nan 0.000 0.434 244 H N -0.864 118.219 119.070 0.022 0.000 2.889 244 H HA -0.120 4.436 4.556 0.000 0.000 0.324 244 H C -1.046 174.306 175.328 0.042 0.000 1.274 244 H CA 0.506 56.569 56.048 0.024 0.000 1.176 244 H CB -1.712 28.073 29.762 0.039 0.000 1.479 244 H HN 0.753 nan 8.280 nan 0.000 0.438 245 T N 1.710 116.315 114.554 0.084 0.000 2.909 245 T HA 0.552 4.902 4.350 0.000 0.000 0.289 245 T C 0.711 175.352 174.700 -0.098 0.000 1.005 245 T CA -0.764 61.369 62.100 0.056 0.000 1.084 245 T CB 1.705 70.577 68.868 0.006 0.000 0.975 245 T HN 0.268 nan 8.240 nan 0.000 0.509 246 R N 0.617 120.996 120.500 -0.201 0.000 2.604 246 R HA 0.722 5.062 4.340 0.000 0.000 0.281 246 R C -1.353 174.514 176.300 -0.722 0.000 1.020 246 R CA -0.790 54.982 56.100 -0.546 0.000 0.899 246 R CB 2.420 32.334 30.300 -0.643 0.000 1.205 246 R HN 0.739 nan 8.270 nan 0.000 0.450 247 A N 2.798 125.070 122.820 -0.913 0.000 2.414 247 A HA 0.815 5.135 4.320 0.000 0.000 0.306 247 A C -1.540 175.722 177.584 -0.536 0.000 1.054 247 A CA -0.667 50.993 52.037 -0.628 0.000 0.724 247 A CB 1.715 20.184 19.000 -0.884 0.000 1.267 247 A HN 0.593 nan 8.150 nan 0.000 0.418 248 W N 0.508 121.916 121.300 0.179 0.000 2.950 248 W HA 0.475 5.135 4.660 0.000 0.000 0.340 248 W C 0.338 177.016 176.519 0.265 0.000 1.139 248 W CA -0.207 57.276 57.345 0.231 0.000 1.188 248 W CB 1.685 31.308 29.460 0.272 0.000 1.426 248 W HN 1.265 nan 8.180 nan 0.000 0.531 249 V N 3.361 123.543 119.914 0.446 0.000 5.560 249 V HA -0.193 3.927 4.120 0.000 0.000 0.297 249 V C -2.186 174.019 176.094 0.184 0.000 0.697 249 V CA -0.317 62.140 62.300 0.261 0.000 1.103 249 V CB -1.231 30.721 31.823 0.215 0.000 1.292 249 V HN 0.304 nan 8.190 nan 0.000 0.440 250 P HA 0.351 nan 4.420 nan 0.000 0.271 250 P C -0.384 176.865 177.300 -0.085 0.000 1.218 250 P CA 0.005 63.106 63.100 0.002 0.000 0.780 250 P CB 0.625 32.324 31.700 -0.002 0.000 0.901 251 R N 2.081 122.478 120.500 -0.172 0.000 2.888 251 R HA 0.704 5.044 4.340 0.000 0.000 0.266 251 R C -2.605 173.589 176.300 -0.176 0.000 1.020 251 R CA -2.436 53.564 56.100 -0.167 0.000 0.963 251 R CB -0.526 29.652 30.300 -0.204 0.000 1.197 251 R HN 0.232 nan 8.270 nan 0.000 0.481 252 P HA 0.156 nan 4.420 nan 0.000 0.269 252 P C -2.377 174.842 177.300 -0.135 0.000 1.209 252 P CA -0.940 62.076 63.100 -0.141 0.000 0.776 252 P CB -0.047 31.572 31.700 -0.135 0.000 0.876 253 P HA 0.173 nan 4.420 nan 0.000 0.272 253 P C -0.360 176.884 177.300 -0.094 0.000 1.223 253 P CA -0.344 62.705 63.100 -0.084 0.000 0.784 253 P CB 0.430 32.089 31.700 -0.069 0.000 0.923 254 R N 2.272 122.728 120.500 -0.074 0.000 2.480 254 R HA 0.012 4.352 4.340 0.000 0.000 0.303 254 R C 0.607 176.788 176.300 -0.198 0.000 0.985 254 R CA 0.321 56.322 56.100 -0.164 0.000 1.051 254 R CB -0.664 29.497 30.300 -0.232 0.000 0.935 254 R HN 0.398 nan 8.270 nan 0.000 0.410 255 L N 4.774 125.867 121.223 -0.218 0.000 2.200 255 L HA 0.265 4.605 4.340 0.000 0.000 0.200 255 L C -0.011 176.750 176.870 -0.182 0.000 1.072 255 L CA 0.982 55.717 54.840 -0.176 0.000 0.787 255 L CB 0.111 42.075 42.059 -0.159 0.000 0.957 255 L HN 0.663 nan 8.230 nan 0.000 0.459 256 C N 1.615 120.778 119.300 -0.229 0.000 2.605 256 C HA 0.315 4.775 4.460 0.000 0.000 0.404 256 C C 0.541 175.403 174.990 -0.212 0.000 1.284 256 C CA -1.151 57.774 59.018 -0.155 0.000 2.199 256 C CB 0.097 27.781 27.740 -0.093 0.000 2.647 256 C HN 0.391 nan 8.230 nan 0.000 0.604 257 Q N 0.627 120.361 119.800 -0.110 0.000 2.421 257 Q HA 0.170 4.510 4.340 0.000 0.000 0.255 257 Q C -0.690 175.259 176.000 -0.085 0.000 1.013 257 Q CA 0.376 56.115 55.803 -0.107 0.000 0.895 257 Q CB 0.230 28.965 28.738 -0.005 0.000 1.271 257 Q HN 0.657 nan 8.270 nan 0.000 0.460 258 Y N 0.980 121.310 120.300 0.050 0.000 2.346 258 Y HA 0.047 4.597 4.550 0.000 0.000 0.330 258 Y C 1.410 177.343 175.900 0.055 0.000 1.178 258 Y CA 0.222 58.358 58.100 0.061 0.000 1.331 258 Y CB 0.674 39.152 38.460 0.029 0.000 1.253 258 Y HN 0.384 nan 8.280 nan 0.000 0.529 259 K N 1.058 121.603 120.400 0.242 0.000 2.403 259 K HA 0.200 4.520 4.320 0.000 0.000 0.199 259 K C -0.108 176.556 176.600 0.107 0.000 1.199 259 K CA 0.447 56.819 56.287 0.143 0.000 0.924 259 K CB 0.602 33.173 32.500 0.119 0.000 1.137 259 K HN 0.432 nan 8.250 nan 0.000 0.510 260 K N 0.010 120.481 120.400 0.120 0.000 2.385 260 K HA 0.462 4.782 4.320 0.000 0.000 0.248 260 K C 0.418 176.993 176.600 -0.041 0.000 0.955 260 K CA -0.289 56.028 56.287 0.051 0.000 0.816 260 K CB 1.997 34.548 32.500 0.086 0.000 1.250 260 K HN -0.103 nan 8.250 nan 0.000 0.434 261 A N 1.264 123.948 122.820 -0.226 0.000 1.897 261 A HA -0.006 4.314 4.320 0.000 0.000 0.215 261 A C 0.707 177.883 177.584 -0.681 0.000 1.181 261 A CA 1.314 53.002 52.037 -0.581 0.000 0.620 261 A CB -0.318 18.100 19.000 -0.969 0.000 0.821 261 A HN 0.510 nan 8.150 nan 0.000 0.443 262 F N 0.451 120.452 119.950 0.085 0.000 2.750 262 F HA 0.356 4.884 4.527 0.000 0.000 0.297 262 F C 0.735 176.406 175.800 -0.215 0.000 1.138 262 F CA 0.164 58.137 58.000 -0.044 0.000 1.346 262 F CB 0.081 39.007 39.000 -0.123 0.000 0.965 262 F HN 0.162 nan 8.300 nan 0.000 0.514 263 S N -2.377 113.404 115.700 0.135 0.000 2.547 263 S HA 0.373 4.843 4.470 0.000 0.000 0.270 263 S C 0.039 174.859 174.600 0.366 0.000 1.150 263 S CA -0.681 57.619 58.200 0.167 0.000 0.850 263 S CB 1.427 64.704 63.200 0.128 0.000 1.118 263 S HN -0.214 nan 8.310 nan 0.000 0.461 264 V N 1.256 121.431 119.914 0.434 0.000 3.078 264 V HA -0.021 4.099 4.120 0.000 0.000 0.265 264 V C 0.253 176.623 176.094 0.460 0.000 1.122 264 V CA 1.266 63.854 62.300 0.481 0.000 1.141 264 V CB -1.286 30.832 31.823 0.492 0.000 0.735 264 V HN 0.905 nan 8.190 nan 0.000 0.498 265 D N 1.126 121.725 120.400 0.332 0.000 2.795 265 D HA 0.044 4.684 4.640 0.000 0.000 0.221 265 D C -0.348 176.124 176.300 0.287 0.000 1.108 265 D CA 1.129 55.258 54.000 0.215 0.000 0.832 265 D CB 0.006 40.869 40.800 0.106 0.000 1.183 265 D HN 0.436 nan 8.370 nan 0.000 0.503 266 F N -1.689 118.302 119.950 0.067 0.000 2.745 266 F HA 0.590 5.117 4.527 0.000 0.000 0.316 266 F C -0.708 175.105 175.800 0.021 0.000 1.155 266 F CA -1.120 56.901 58.000 0.035 0.000 0.937 266 F CB 1.209 40.214 39.000 0.009 0.000 1.361 266 F HN -0.000 nan 8.300 nan 0.000 0.472 267 T N 2.139 116.800 114.554 0.179 0.000 2.792 267 T HA 0.521 4.871 4.350 0.000 0.000 0.280 267 T C -2.811 172.036 174.700 0.245 0.000 0.990 267 T CA -1.388 60.759 62.100 0.079 0.000 0.960 267 T CB 1.441 70.343 68.868 0.058 0.000 0.939 267 T HN 0.358 nan 8.240 nan 0.000 0.439 268 P HA 0.121 nan 4.420 nan 0.000 0.261 268 P C -0.773 176.602 177.300 0.125 0.000 1.173 268 P CA 0.238 63.472 63.100 0.223 0.000 0.760 268 P CB 0.323 32.100 31.700 0.130 0.000 0.783 269 T N 4.680 119.289 114.554 0.091 0.000 2.861 269 T HA 0.460 4.810 4.350 0.000 0.000 0.287 269 T C -2.289 172.417 174.700 0.011 0.000 1.003 269 T CA -1.319 60.802 62.100 0.034 0.000 0.977 269 T CB 1.005 69.877 68.868 0.007 0.000 0.996 269 T HN 0.305 nan 8.240 nan 0.000 0.448 270 P HA 0.208 nan 4.420 nan 0.000 0.269 270 P C 0.951 178.241 177.300 -0.017 0.000 1.215 270 P CA -0.534 62.564 63.100 -0.003 0.000 0.780 270 P CB 0.677 32.376 31.700 -0.002 0.000 0.898 271 I N -0.220 120.339 120.570 -0.020 0.000 2.113 271 I HA -0.199 3.971 4.170 0.000 0.000 0.242 271 I C 1.592 177.691 176.117 -0.030 0.000 1.057 271 I CA 1.989 63.271 61.300 -0.029 0.000 1.314 271 I CB -1.377 36.609 38.000 -0.024 0.000 1.022 271 I HN 0.565 nan 8.210 nan 0.000 0.408 272 T N -1.244 113.297 114.554 -0.022 0.000 2.653 272 T HA 0.202 4.552 4.350 0.000 0.000 0.306 272 T C -1.420 173.271 174.700 -0.015 0.000 1.426 272 T CA -0.806 61.281 62.100 -0.021 0.000 1.008 272 T CB 1.096 69.951 68.868 -0.021 0.000 1.692 272 T HN -0.013 nan 8.240 nan 0.000 0.483 273 D N 1.889 122.281 120.400 -0.013 0.000 2.348 273 D HA 0.472 5.112 4.640 0.000 0.000 0.249 273 D C 0.354 176.649 176.300 -0.009 0.000 1.110 273 D CA 0.008 54.002 54.000 -0.010 0.000 0.967 273 D CB 1.474 42.268 40.800 -0.009 0.000 1.139 273 D HN 0.736 nan 8.370 nan 0.000 0.466 274 T N -2.323 112.227 114.554 -0.007 0.000 2.948 274 T HA 0.755 5.105 4.350 0.000 0.000 0.285 274 T C 0.164 174.861 174.700 -0.005 0.000 1.019 274 T CA -0.985 61.111 62.100 -0.006 0.000 1.013 274 T CB 1.861 70.726 68.868 -0.005 0.000 1.117 274 T HN 0.557 nan 8.240 nan 0.000 0.533 275 R N -0.062 120.435 120.500 -0.005 0.000 2.888 275 R HA 0.522 4.862 4.340 0.000 0.000 0.264 275 R C 0.963 177.261 176.300 -0.004 0.000 1.045 275 R CA -1.148 54.950 56.100 -0.004 0.000 0.962 275 R CB 1.343 31.640 30.300 -0.005 0.000 1.210 275 R HN 0.731 nan 8.270 nan 0.000 0.479 276 K N -0.123 120.275 120.400 -0.003 0.000 2.002 276 K HA -0.123 4.197 4.320 0.000 0.000 0.209 276 K C -0.295 176.304 176.600 -0.003 0.000 1.048 276 K CA 1.737 58.023 56.287 -0.003 0.000 0.930 276 K CB -0.358 32.141 32.500 -0.002 0.000 0.714 276 K HN 0.759 nan 8.250 nan 0.000 0.438 277 D N -1.611 118.787 120.400 -0.003 0.000 2.592 277 D HA 0.114 4.754 4.640 0.000 0.000 0.263 277 D C 0.310 176.608 176.300 -0.003 0.000 1.132 277 D CA -0.841 53.158 54.000 -0.003 0.000 0.996 277 D CB 0.476 41.275 40.800 -0.002 0.000 1.442 277 D HN 0.009 nan 8.370 nan 0.000 0.486 278 I N -0.285 120.283 120.570 -0.003 0.000 3.241 278 I HA -0.106 4.064 4.170 0.000 0.000 0.280 278 I C 0.175 176.290 176.117 -0.004 0.000 1.320 278 I CA 0.720 62.018 61.300 -0.004 0.000 1.413 278 I CB -0.107 37.891 38.000 -0.003 0.000 1.060 278 I HN 0.260 nan 8.210 nan 0.000 0.500 279 N N -0.273 118.425 118.700 -0.003 0.000 2.181 279 N HA 0.087 4.827 4.740 0.000 0.000 0.207 279 N C 0.117 175.626 175.510 -0.003 0.000 1.182 279 N CA 0.135 53.183 53.050 -0.003 0.000 0.893 279 N CB 0.474 38.960 38.487 -0.003 0.000 1.032 279 N HN 0.085 nan 8.380 nan 0.000 0.513 280 T N 0.606 115.158 114.554 -0.003 0.000 2.829 280 T HA 0.110 4.460 4.350 0.000 0.000 0.293 280 T C 1.218 175.916 174.700 -0.004 0.000 0.970 280 T CA 0.421 62.520 62.100 -0.003 0.000 1.168 280 T CB 1.616 70.482 68.868 -0.003 0.000 0.911 280 T HN -0.183 nan 8.240 nan 0.000 0.535 281 V N 3.231 123.143 119.914 -0.003 0.000 3.411 281 V HA 0.105 4.225 4.120 0.000 0.000 0.287 281 V C 0.967 177.059 176.094 -0.003 0.000 1.543 281 V CA 0.209 62.507 62.300 -0.003 0.000 1.028 281 V CB 0.812 32.633 31.823 -0.003 0.000 0.840 281 V HN 0.901 nan 8.190 nan 0.000 0.435 282 T N -0.791 113.761 114.554 -0.003 0.000 2.824 282 T HA 0.192 4.542 4.350 0.000 0.000 0.277 282 T C 1.082 175.781 174.700 -0.003 0.000 0.975 282 T CA 0.437 62.535 62.100 -0.003 0.000 0.966 282 T CB 1.811 70.677 68.868 -0.003 0.000 1.054 282 T HN 0.101 nan 8.240 nan 0.000 0.533 283 T N -0.192 114.360 114.554 -0.003 0.000 3.021 283 T HA 0.244 4.594 4.350 0.000 0.000 0.245 283 T C 0.830 175.528 174.700 -0.003 0.000 1.028 283 T CA 0.261 62.359 62.100 -0.003 0.000 1.139 283 T CB 0.111 68.977 68.868 -0.003 0.000 0.884 283 T HN 0.269 nan 8.240 nan 0.000 0.457 284 V N 0.000 119.912 119.914 -0.003 0.000 2.409 284 V HA 0.000 4.120 4.120 0.000 0.000 0.244 284 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 284 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556