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 1ev1_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GDVQNAVEGA MVRVADTVQT SATNSERVPN LTAVETGHTS QAVPGDTMQT DATA SEQUENCE RHVINNHVRS ESTIENFLAR SACVFYLEYK TGTKEDSNSF NNWVITTRRV DATA SEQUENCE AQLRRKLEMF TYLRFDMEIT VVITSSQDQS TSQNQNAPVL THQIMYVPPG DATA SEQUENCE GPIPVSVDDY SWQTSTNPSI FWTEGNAPAR MSIPFISIGN AYSNFYDGWS DATA SEQUENCE HFSQAGVYGF TTLNNMGQLF FRHVNKPNPA AITSVARIYF KPKHVRAWVP DATA SEQUENCE RPPRLCPYIN STNVNFEPKP VTEVRTNIIT T 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 0.000 174.885 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 2 D N 1.025 121.408 120.400 -0.029 0.000 2.420 2 D HA 0.318 4.958 4.640 0.000 0.000 0.255 2 D C 1.837 178.107 176.300 -0.051 0.000 1.185 2 D CA -0.171 53.804 54.000 -0.041 0.000 0.904 2 D CB 1.420 42.194 40.800 -0.044 0.000 1.102 2 D HN 0.611 nan 8.370 nan 0.000 0.534 3 V N 2.075 121.962 119.914 -0.046 0.000 2.764 3 V HA -0.282 3.838 4.120 0.000 0.000 0.261 3 V C 1.617 177.660 176.094 -0.086 0.000 1.108 3 V CA 1.592 63.877 62.300 -0.025 0.000 1.129 3 V CB -0.797 31.023 31.823 -0.005 0.000 0.701 3 V HN 0.464 nan 8.190 nan 0.000 0.495 4 Q N 0.461 120.128 119.800 -0.222 0.000 2.302 4 Q HA 0.092 4.432 4.340 0.000 0.000 0.202 4 Q C 1.029 176.841 176.000 -0.312 0.000 0.936 4 Q CA 0.538 56.027 55.803 -0.523 0.000 0.886 4 Q CB -0.011 28.502 28.738 -0.375 0.000 0.986 4 Q HN 0.661 nan 8.270 nan 0.000 0.487 5 N N 0.596 119.212 118.700 -0.141 0.000 2.807 5 N HA 0.149 4.889 4.740 0.000 0.000 0.259 5 N C 0.194 175.689 175.510 -0.025 0.000 1.149 5 N CA -0.041 52.968 53.050 -0.068 0.000 1.042 5 N CB 0.748 39.207 38.487 -0.047 0.000 1.367 5 N HN 0.174 nan 8.380 nan 0.000 0.516 6 A N 2.444 125.266 122.820 0.003 0.000 1.917 6 A HA -0.104 4.216 4.320 0.000 0.000 0.219 6 A C 1.121 178.722 177.584 0.028 0.000 1.182 6 A CA 1.129 53.194 52.037 0.047 0.000 0.633 6 A CB -0.247 18.807 19.000 0.089 0.000 0.819 6 A HN 0.362 nan 8.150 nan 0.000 0.448 7 V N 0.844 120.769 119.914 0.018 0.000 2.052 7 V HA 0.243 4.363 4.120 0.000 0.000 0.281 7 V C -0.145 175.952 176.094 0.006 0.000 1.668 7 V CA 0.415 62.723 62.300 0.013 0.000 1.621 7 V CB -1.231 30.600 31.823 0.013 0.000 1.488 7 V HN 0.547 nan 8.190 nan 0.000 0.513 8 E N 0.766 120.969 120.200 0.005 0.000 2.639 8 E HA 0.425 4.775 4.350 0.000 0.000 0.378 8 E C 0.236 176.836 176.600 -0.000 0.000 1.002 8 E CA -0.174 56.226 56.400 0.000 0.000 0.747 8 E CB 0.955 30.651 29.700 -0.005 0.000 1.571 8 E HN 0.568 nan 8.360 nan 0.000 0.382 9 G N 1.087 109.888 108.800 0.002 0.000 2.671 9 G HA2 0.855 4.815 3.960 0.000 0.000 0.275 9 G HA3 0.855 4.815 3.960 0.000 0.000 0.275 9 G C -0.813 174.086 174.900 -0.001 0.000 1.368 9 G CA -0.259 44.842 45.100 0.001 0.000 1.044 9 G HN 0.422 nan 8.290 nan 0.000 0.543 10 A N -0.824 121.996 122.820 -0.001 0.000 2.550 10 A HA 0.514 4.834 4.320 0.000 0.000 0.282 10 A C -0.706 176.879 177.584 0.001 0.000 1.071 10 A CA -0.508 51.528 52.037 -0.001 0.000 0.838 10 A CB 1.270 20.267 19.000 -0.005 0.000 1.361 10 A HN 0.701 nan 8.150 nan 0.000 0.408 11 M N 3.575 123.177 119.600 0.003 0.000 2.193 11 M HA 0.481 4.962 4.480 0.000 0.000 0.342 11 M C -1.357 174.947 176.300 0.006 0.000 1.413 11 M CA -0.422 54.881 55.300 0.006 0.000 1.191 11 M CB 0.084 32.688 32.600 0.007 0.000 1.633 11 M HN 0.333 nan 8.290 nan 0.000 0.458 12 V N 7.051 126.969 119.914 0.007 0.000 2.325 12 V HA 0.483 4.603 4.120 0.000 0.000 0.280 12 V C 0.280 176.382 176.094 0.014 0.000 1.016 12 V CA -0.745 61.560 62.300 0.008 0.000 0.818 12 V CB 0.956 32.781 31.823 0.004 0.000 1.019 12 V HN 0.785 nan 8.190 nan 0.000 0.434 13 R N 2.219 122.729 120.500 0.016 0.000 2.649 13 R HA 0.539 4.879 4.340 0.000 0.000 0.270 13 R C -0.111 176.205 176.300 0.026 0.000 1.105 13 R CA -0.473 55.641 56.100 0.024 0.000 1.193 13 R CB 0.942 31.253 30.300 0.018 0.000 1.120 13 R HN 0.486 nan 8.270 nan 0.000 0.561 14 V N 1.174 121.112 119.914 0.041 0.000 3.185 14 V HA 0.183 4.303 4.120 0.000 0.000 0.305 14 V C 0.337 176.446 176.094 0.024 0.000 1.090 14 V CA -0.252 62.074 62.300 0.042 0.000 1.107 14 V CB 1.350 33.225 31.823 0.087 0.000 1.061 14 V HN 0.885 nan 8.190 nan 0.000 0.480 15 A N 2.403 125.237 122.820 0.023 0.000 2.409 15 A HA 0.374 4.695 4.320 0.000 0.000 0.262 15 A C -0.116 177.475 177.584 0.012 0.000 1.113 15 A CA -0.588 51.459 52.037 0.018 0.000 0.790 15 A CB -0.148 18.864 19.000 0.020 0.000 1.046 15 A HN 0.841 nan 8.150 nan 0.000 0.496 16 D N 1.519 121.929 120.400 0.015 0.000 2.382 16 D HA 0.262 4.902 4.640 0.000 0.000 0.240 16 D C 0.107 176.431 176.300 0.040 0.000 1.146 16 D CA 0.748 54.758 54.000 0.016 0.000 0.897 16 D CB 0.542 41.373 40.800 0.052 0.000 1.197 16 D HN 0.422 nan 8.370 nan 0.000 0.432 17 T N 1.180 115.752 114.554 0.030 0.000 2.723 17 T HA 0.276 4.626 4.350 0.000 0.000 0.297 17 T C 0.319 175.109 174.700 0.151 0.000 0.925 17 T CA -0.620 61.514 62.100 0.057 0.000 1.030 17 T CB 0.538 69.420 68.868 0.023 0.000 0.905 17 T HN -0.007 nan 8.240 nan 0.000 0.502 18 V N 4.308 124.290 119.914 0.114 0.000 2.649 18 V HA 0.179 4.300 4.120 0.000 0.000 0.292 18 V C 0.704 176.838 176.094 0.067 0.000 1.055 18 V CA -0.678 61.680 62.300 0.097 0.000 1.023 18 V CB 1.299 33.143 31.823 0.035 0.000 0.992 18 V HN 0.813 nan 8.190 nan 0.000 0.480 19 Q N 2.476 122.304 119.800 0.047 0.000 2.297 19 Q HA 0.181 4.521 4.340 0.000 0.000 0.267 19 Q C -0.303 175.706 176.000 0.015 0.000 1.006 19 Q CA 0.116 55.941 55.803 0.037 0.000 0.896 19 Q CB 0.636 29.391 28.738 0.028 0.000 1.186 19 Q HN 0.866 nan 8.270 nan 0.000 0.392 20 T N 2.886 117.450 114.554 0.017 0.000 2.867 20 T HA 0.408 4.758 4.350 0.000 0.000 0.282 20 T C -0.476 174.228 174.700 0.008 0.000 1.000 20 T CA -0.562 61.544 62.100 0.010 0.000 1.042 20 T CB 1.650 70.525 68.868 0.012 0.000 0.973 20 T HN 0.530 nan 8.240 nan 0.000 0.465 21 S N 0.975 116.678 115.700 0.004 0.000 2.758 21 S HA 0.752 5.222 4.470 0.000 0.000 0.292 21 S C 0.369 174.971 174.600 0.004 0.000 1.131 21 S CA -0.862 57.340 58.200 0.003 0.000 0.997 21 S CB 1.009 64.210 63.200 0.001 0.000 1.111 21 S HN 0.937 nan 8.310 nan 0.000 0.552 22 A N 1.389 124.211 122.820 0.003 0.000 2.466 22 A HA 0.533 4.853 4.320 0.000 0.000 0.238 22 A C 0.454 178.040 177.584 0.002 0.000 1.074 22 A CA -0.026 52.013 52.037 0.003 0.000 0.774 22 A CB -0.362 18.639 19.000 0.002 0.000 1.015 22 A HN 0.844 nan 8.150 nan 0.000 0.498 23 T N -0.629 113.926 114.554 0.002 0.000 2.883 23 T HA 0.643 4.993 4.350 0.000 0.000 0.301 23 T C -1.017 173.684 174.700 0.002 0.000 1.158 23 T CA -0.927 61.174 62.100 0.002 0.000 1.007 23 T CB 1.752 70.621 68.868 0.002 0.000 1.186 23 T HN 0.610 nan 8.240 nan 0.000 0.499 24 N N 0.958 119.658 118.700 0.001 0.000 2.701 24 N HA 0.443 5.183 4.740 0.000 0.000 0.258 24 N C -1.316 174.194 175.510 0.001 0.000 1.262 24 N CA -0.151 52.900 53.050 0.001 0.000 0.780 24 N CB 1.629 40.116 38.487 0.001 0.000 1.380 24 N HN 1.122 nan 8.380 nan 0.000 0.548 25 S N 1.200 116.900 115.700 0.001 0.000 2.672 25 S HA 0.405 4.875 4.470 0.000 0.000 0.271 25 S C 0.237 174.837 174.600 0.000 0.000 1.171 25 S CA -0.608 57.593 58.200 0.000 0.000 0.817 25 S CB 1.257 64.457 63.200 0.000 0.000 1.150 25 S HN 0.235 nan 8.310 nan 0.000 0.478 26 E N 0.385 120.585 120.200 -0.000 0.000 2.502 26 E HA 0.063 4.413 4.350 0.000 0.000 0.194 26 E C 0.439 177.038 176.600 -0.001 0.000 1.062 26 E CA 0.008 56.407 56.400 -0.001 0.000 0.867 26 E CB 0.054 29.753 29.700 -0.001 0.000 0.888 26 E HN 0.502 nan 8.360 nan 0.000 0.510 27 R N 0.807 121.307 120.500 -0.000 0.000 2.254 27 R HA 0.250 4.590 4.340 0.000 0.000 0.318 27 R C -0.125 176.176 176.300 0.001 0.000 1.031 27 R CA -0.452 55.648 56.100 -0.000 0.000 0.905 27 R CB 0.895 31.196 30.300 0.000 0.000 1.050 27 R HN -0.160 nan 8.270 nan 0.000 0.456 28 V N 0.696 120.610 119.914 0.000 0.000 2.225 28 V HA 0.302 4.422 4.120 0.000 0.000 0.264 28 V C -2.081 174.015 176.094 0.004 0.000 1.067 28 V CA -1.807 60.495 62.300 0.002 0.000 0.903 28 V CB 0.735 32.558 31.823 0.001 0.000 1.136 28 V HN 0.715 nan 8.190 nan 0.000 0.456 29 P HA -0.079 nan 4.420 nan 0.000 0.222 29 P C 1.012 178.322 177.300 0.017 0.000 1.147 29 P CA 1.355 64.463 63.100 0.013 0.000 0.790 29 P CB 0.099 31.807 31.700 0.014 0.000 0.780 30 N N -0.579 118.129 118.700 0.014 0.000 2.230 30 N HA 0.031 4.771 4.740 0.000 0.000 0.202 30 N C -0.186 175.332 175.510 0.014 0.000 1.119 30 N CA -0.005 53.055 53.050 0.016 0.000 0.851 30 N CB -0.290 38.205 38.487 0.013 0.000 0.990 30 N HN 0.159 nan 8.380 nan 0.000 0.497 31 L N 0.513 121.742 121.223 0.010 0.000 2.280 31 L HA 0.453 4.793 4.340 0.000 0.000 0.287 31 L C -0.010 176.863 176.870 0.005 0.000 1.023 31 L CA -0.241 54.603 54.840 0.007 0.000 0.819 31 L CB 1.691 43.752 42.059 0.003 0.000 1.212 31 L HN 0.047 nan 8.230 nan 0.000 0.420 32 T N 1.920 116.479 114.554 0.008 0.000 2.618 32 T HA 0.771 5.121 4.350 0.000 0.000 0.293 32 T C -1.713 172.991 174.700 0.006 0.000 1.093 32 T CA -0.241 61.861 62.100 0.004 0.000 1.061 32 T CB 1.888 70.769 68.868 0.021 0.000 1.498 32 T HN 0.522 nan 8.240 nan 0.000 0.494 33 A N 1.650 124.473 122.820 0.006 0.000 2.466 33 A HA 0.614 4.934 4.320 0.000 0.000 0.291 33 A C 1.107 178.707 177.584 0.026 0.000 1.234 33 A CA -0.432 51.611 52.037 0.010 0.000 0.752 33 A CB 0.576 19.575 19.000 -0.002 0.000 1.153 33 A HN 0.683 nan 8.150 nan 0.000 0.458 34 V N 2.098 122.030 119.914 0.031 0.000 2.439 34 V HA -0.283 3.837 4.120 0.000 0.000 0.253 34 V C 2.386 178.501 176.094 0.034 0.000 1.074 34 V CA 2.667 64.989 62.300 0.037 0.000 1.076 34 V CB -0.752 31.086 31.823 0.024 0.000 0.664 34 V HN 0.920 nan 8.190 nan 0.000 0.461 35 E N 0.173 120.387 120.200 0.023 0.000 2.147 35 E HA -0.230 4.120 4.350 0.000 0.000 0.199 35 E C 2.182 178.797 176.600 0.025 0.000 1.005 35 E CA 1.938 58.349 56.400 0.019 0.000 0.810 35 E CB -0.824 28.883 29.700 0.012 0.000 0.736 35 E HN 0.644 nan 8.360 nan 0.000 0.460 36 T N -1.071 113.502 114.554 0.030 0.000 2.778 36 T HA -0.137 4.213 4.350 0.000 0.000 0.269 36 T C 1.631 176.367 174.700 0.059 0.000 1.050 36 T CA 1.415 63.537 62.100 0.037 0.000 1.137 36 T CB -0.494 68.394 68.868 0.033 0.000 0.860 36 T HN 0.508 nan 8.240 nan 0.000 0.468 37 G N 0.695 109.535 108.800 0.066 0.000 2.175 37 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 37 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 37 G C 0.050 175.005 174.900 0.091 0.000 0.982 37 G CA 0.164 45.301 45.100 0.061 0.000 0.641 37 G HN 0.761 nan 8.290 nan 0.000 0.527 38 H N 1.083 120.156 119.070 0.005 0.000 2.487 38 H HA 0.612 5.168 4.556 0.000 0.000 0.333 38 H C -0.351 174.979 175.328 0.003 0.000 1.114 38 H CA 0.720 56.771 56.048 0.005 0.000 1.310 38 H CB 1.154 30.920 29.762 0.006 0.000 1.462 38 H HN 0.059 nan 8.280 nan 0.000 0.516 39 T N 3.371 117.703 114.554 -0.370 0.000 2.806 39 T HA 0.034 4.384 4.350 0.000 0.000 0.290 39 T C 0.269 174.837 174.700 -0.220 0.000 0.966 39 T CA -0.413 61.554 62.100 -0.221 0.000 1.060 39 T CB 0.675 69.436 68.868 -0.179 0.000 0.927 39 T HN 0.566 nan 8.240 nan 0.000 0.485 40 S N 2.963 118.663 115.700 0.000 0.000 2.555 40 S HA -0.021 4.449 4.470 0.000 0.000 0.293 40 S C 0.968 175.585 174.600 0.028 0.000 1.248 40 S CA -0.473 57.773 58.200 0.077 0.000 1.096 40 S CB 0.131 63.370 63.200 0.064 0.000 0.881 40 S HN 0.474 nan 8.310 nan 0.000 0.498 41 Q N 3.113 122.953 119.800 0.066 0.000 2.294 41 Q HA 0.257 4.597 4.340 0.000 0.000 0.256 41 Q C 0.466 176.487 176.000 0.036 0.000 0.907 41 Q CA -0.064 55.758 55.803 0.032 0.000 0.954 41 Q CB -0.453 28.312 28.738 0.045 0.000 1.102 41 Q HN 0.705 nan 8.270 nan 0.000 0.429 42 A N 0.154 122.994 122.820 0.033 0.000 2.407 42 A HA 0.427 4.747 4.320 0.000 0.000 0.248 42 A C 0.015 177.610 177.584 0.019 0.000 1.082 42 A CA -0.248 51.805 52.037 0.027 0.000 0.785 42 A CB 0.747 19.762 19.000 0.025 0.000 1.020 42 A HN 0.169 nan 8.150 nan 0.000 0.489 43 V N 3.503 123.429 119.914 0.019 0.000 2.769 43 V HA 0.334 4.454 4.120 0.000 0.000 0.312 43 V C -1.473 174.631 176.094 0.016 0.000 1.061 43 V CA -1.065 61.245 62.300 0.017 0.000 0.931 43 V CB 1.828 33.662 31.823 0.019 0.000 1.010 43 V HN 0.845 nan 8.190 nan 0.000 0.433 44 P HA -0.151 nan 4.420 nan 0.000 0.217 44 P C 1.484 178.792 177.300 0.014 0.000 1.151 44 P CA 1.628 64.736 63.100 0.014 0.000 0.849 44 P CB 0.097 31.805 31.700 0.013 0.000 0.787 45 G N -0.305 108.505 108.800 0.016 0.000 2.586 45 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 45 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 45 G C 0.987 175.895 174.900 0.013 0.000 1.128 45 G CA 0.503 45.612 45.100 0.016 0.000 0.774 45 G HN 0.243 nan 8.290 nan 0.000 0.543 46 D N -0.570 119.838 120.400 0.013 0.000 2.348 46 D HA 0.027 4.667 4.640 0.000 0.000 0.211 46 D C 1.928 178.235 176.300 0.011 0.000 0.998 46 D CA 0.752 54.759 54.000 0.012 0.000 0.873 46 D CB 0.452 41.260 40.800 0.014 0.000 0.925 46 D HN 0.225 nan 8.370 nan 0.000 0.524 47 T N -0.214 114.346 114.554 0.010 0.000 3.019 47 T HA 0.208 4.558 4.350 0.000 0.000 0.247 47 T C 0.761 175.466 174.700 0.008 0.000 0.992 47 T CA 0.167 62.273 62.100 0.009 0.000 1.036 47 T CB 1.020 69.893 68.868 0.009 0.000 1.063 47 T HN -0.071 nan 8.240 nan 0.000 0.476 48 M N 1.508 121.113 119.600 0.009 0.000 2.724 48 M HA 0.412 4.892 4.480 0.000 0.000 0.310 48 M C -0.756 175.550 176.300 0.010 0.000 1.217 48 M CA -0.851 54.455 55.300 0.009 0.000 0.894 48 M CB 1.625 34.231 32.600 0.009 0.000 1.719 48 M HN -0.067 nan 8.290 nan 0.000 0.479 49 Q N 0.533 120.339 119.800 0.009 0.000 2.377 49 Q HA 0.430 4.770 4.340 0.000 0.000 0.249 49 Q C -0.757 175.251 176.000 0.013 0.000 1.005 49 Q CA -0.688 55.121 55.803 0.010 0.000 0.912 49 Q CB -0.078 28.665 28.738 0.009 0.000 1.223 49 Q HN 0.728 nan 8.270 nan 0.000 0.459 50 T N 0.536 115.100 114.554 0.017 0.000 2.874 50 T HA 0.461 4.811 4.350 0.000 0.000 0.281 50 T C 0.311 175.029 174.700 0.029 0.000 0.994 50 T CA -0.911 61.202 62.100 0.021 0.000 1.015 50 T CB 1.235 70.118 68.868 0.024 0.000 1.028 50 T HN 0.794 nan 8.240 nan 0.000 0.523 51 R N 0.208 120.727 120.500 0.032 0.000 2.524 51 R HA 0.358 4.698 4.340 0.000 0.000 0.236 51 R C 0.053 176.408 176.300 0.092 0.000 1.240 51 R CA -0.987 55.142 56.100 0.048 0.000 1.111 51 R CB 0.322 30.640 30.300 0.029 0.000 1.436 51 R HN 0.860 nan 8.270 nan 0.000 0.573 52 H N 0.359 119.424 119.070 -0.008 0.000 2.640 52 H HA 0.329 4.885 4.556 0.000 0.000 0.297 52 H C -1.299 174.019 175.328 -0.016 0.000 1.073 52 H CA -0.745 55.296 56.048 -0.011 0.000 1.305 52 H CB 1.018 30.774 29.762 -0.010 0.000 1.404 52 H HN 0.215 nan 8.280 nan 0.000 0.459 53 V N 7.743 127.519 119.914 -0.230 0.000 2.459 53 V HA 0.199 4.319 4.120 0.000 0.000 0.295 53 V C 0.452 176.344 176.094 -0.337 0.000 1.029 53 V CA -0.753 61.379 62.300 -0.279 0.000 0.874 53 V CB 1.746 33.491 31.823 -0.129 0.000 0.985 53 V HN 0.707 nan 8.190 nan 0.000 0.438 54 I N 4.344 124.712 120.570 -0.336 0.000 2.282 54 I HA 0.253 4.423 4.170 0.000 0.000 0.290 54 I C -0.039 175.972 176.117 -0.176 0.000 1.090 54 I CA -0.254 60.912 61.300 -0.223 0.000 1.231 54 I CB 0.379 38.263 38.000 -0.193 0.000 1.434 54 I HN 0.610 nan 8.210 nan 0.000 0.487 55 N N 5.140 123.749 118.700 -0.152 0.000 2.466 55 N HA 0.084 4.824 4.740 0.000 0.000 0.263 55 N C 0.435 175.852 175.510 -0.154 0.000 1.178 55 N CA 0.094 53.019 53.050 -0.208 0.000 0.983 55 N CB -0.159 38.247 38.487 -0.136 0.000 1.331 55 N HN 0.447 nan 8.380 nan 0.000 0.500 56 N N 0.777 119.375 118.700 -0.170 0.000 2.421 56 N HA -0.029 4.711 4.740 0.000 0.000 0.201 56 N C -0.435 175.083 175.510 0.012 0.000 1.198 56 N CA -0.119 52.891 53.050 -0.067 0.000 0.838 56 N CB 0.135 38.590 38.487 -0.052 0.000 1.011 56 N HN 0.461 nan 8.380 nan 0.000 0.463 57 H N 0.382 119.446 119.070 -0.010 0.000 2.815 57 H HA 0.136 4.692 4.556 0.000 0.000 0.350 57 H C -0.141 175.184 175.328 -0.006 0.000 1.080 57 H CA 0.127 56.171 56.048 -0.008 0.000 1.433 57 H CB 1.046 30.802 29.762 -0.008 0.000 1.432 57 H HN -0.170 nan 8.280 nan 0.000 0.592 58 V N 3.858 123.841 119.914 0.115 0.000 2.769 58 V HA 0.272 4.392 4.120 0.000 0.000 0.312 58 V C 0.348 176.459 176.094 0.027 0.000 1.061 58 V CA -0.906 61.428 62.300 0.057 0.000 0.931 58 V CB 1.583 33.429 31.823 0.038 0.000 1.010 58 V HN 0.784 nan 8.190 nan 0.000 0.433 59 R N 3.671 124.181 120.500 0.016 0.000 4.779 59 R HA 0.163 4.503 4.340 0.000 0.000 0.217 59 R C 1.546 177.845 176.300 -0.001 0.000 1.934 59 R CA 0.165 56.265 56.100 -0.001 0.000 1.623 59 R CB -0.174 30.123 30.300 -0.005 0.000 1.364 59 R HN 0.797 nan 8.270 nan 0.000 0.799 60 S N 1.671 117.373 115.700 0.003 0.000 2.398 60 S HA -0.203 4.267 4.470 0.000 0.000 0.220 60 S C 1.408 176.016 174.600 0.014 0.000 1.038 60 S CA 1.373 59.577 58.200 0.008 0.000 1.080 60 S CB 0.103 63.308 63.200 0.008 0.000 1.039 60 S HN 0.505 nan 8.310 nan 0.000 0.419 61 E N 0.552 120.763 120.200 0.018 0.000 2.409 61 E HA -0.060 4.290 4.350 0.000 0.000 0.198 61 E C 1.786 178.424 176.600 0.063 0.000 1.024 61 E CA 0.896 57.320 56.400 0.040 0.000 0.861 61 E CB -0.016 29.706 29.700 0.037 0.000 0.788 61 E HN 0.583 nan 8.360 nan 0.000 0.521 62 S N -0.531 115.184 115.700 0.026 0.000 2.575 62 S HA 0.035 4.505 4.470 0.000 0.000 0.215 62 S C 0.869 175.465 174.600 -0.007 0.000 0.966 62 S CA -0.363 57.836 58.200 -0.001 0.000 0.911 62 S CB 0.181 63.357 63.200 -0.041 0.000 0.780 62 S HN -0.092 nan 8.310 nan 0.000 0.514 63 T N 4.192 118.754 114.554 0.013 0.000 2.933 63 T HA 0.064 4.414 4.350 0.000 0.000 0.306 63 T C 1.485 176.202 174.700 0.027 0.000 1.045 63 T CA -0.024 62.078 62.100 0.003 0.000 1.143 63 T CB 0.116 68.988 68.868 0.006 0.000 1.003 63 T HN 0.105 nan 8.240 nan 0.000 0.540 64 I N 2.264 122.817 120.570 -0.027 0.000 2.194 64 I HA -0.159 4.011 4.170 0.000 0.000 0.246 64 I C 2.392 178.532 176.117 0.039 0.000 1.093 64 I CA 1.567 62.852 61.300 -0.025 0.000 1.355 64 I CB -1.112 36.750 38.000 -0.231 0.000 1.046 64 I HN 0.734 nan 8.210 nan 0.000 0.413 65 E N 1.644 121.839 120.200 -0.009 0.000 2.012 65 E HA -0.220 4.130 4.350 0.000 0.000 0.197 65 E C 1.981 178.592 176.600 0.018 0.000 1.007 65 E CA 1.719 58.113 56.400 -0.010 0.000 0.816 65 E CB -0.105 29.588 29.700 -0.011 0.000 0.762 65 E HN 0.362 nan 8.360 nan 0.000 0.451 66 N N -0.272 118.453 118.700 0.041 0.000 2.192 66 N HA -0.190 4.550 4.740 0.000 0.000 0.188 66 N C 1.691 177.260 175.510 0.098 0.000 1.013 66 N CA 1.142 54.223 53.050 0.051 0.000 0.863 66 N CB -0.434 38.086 38.487 0.054 0.000 0.990 66 N HN 0.222 nan 8.380 nan 0.000 0.430 67 F N 1.460 121.401 119.950 -0.015 0.000 2.084 67 F HA 0.017 4.544 4.527 0.000 0.000 0.296 67 F C 2.074 177.875 175.800 0.002 0.000 1.111 67 F CA 1.076 59.081 58.000 0.009 0.000 1.224 67 F CB -0.292 38.735 39.000 0.045 0.000 0.991 67 F HN -0.093 nan 8.300 nan 0.000 0.471 68 L N -0.210 120.944 121.223 -0.115 0.000 2.270 68 L HA 0.134 4.474 4.340 0.000 0.000 0.210 68 L C 1.815 178.562 176.870 -0.204 0.000 1.104 68 L CA 0.633 55.325 54.840 -0.247 0.000 0.804 68 L CB -0.825 41.142 42.059 -0.154 0.000 0.937 68 L HN 0.152 nan 8.230 nan 0.000 0.450 69 A N 0.961 123.700 122.820 -0.134 0.000 2.810 69 A HA 0.169 4.489 4.320 0.000 0.000 0.247 69 A C 0.318 177.847 177.584 -0.092 0.000 1.576 69 A CA 0.030 51.997 52.037 -0.117 0.000 1.294 69 A CB -0.650 18.297 19.000 -0.090 0.000 0.976 69 A HN 0.232 nan 8.150 nan 0.000 0.631 70 R N 0.228 120.665 120.500 -0.105 0.000 2.476 70 R HA 0.283 4.623 4.340 0.000 0.000 0.305 70 R C -0.513 175.752 176.300 -0.058 0.000 0.965 70 R CA -0.296 55.758 56.100 -0.077 0.000 0.867 70 R CB 1.705 31.956 30.300 -0.082 0.000 1.176 70 R HN 0.299 nan 8.270 nan 0.000 0.447 71 S N 2.280 117.963 115.700 -0.029 0.000 2.507 71 S HA 0.196 4.666 4.470 0.000 0.000 0.299 71 S C -0.086 174.574 174.600 0.101 0.000 1.214 71 S CA -0.349 57.870 58.200 0.031 0.000 1.137 71 S CB -0.069 63.138 63.200 0.011 0.000 1.009 71 S HN 0.595 nan 8.310 nan 0.000 0.512 72 A N 4.301 127.193 122.820 0.120 0.000 2.303 72 A HA 0.489 4.809 4.320 0.000 0.000 0.317 72 A C 0.303 177.939 177.584 0.087 0.000 1.149 72 A CA -0.652 51.454 52.037 0.115 0.000 0.822 72 A CB 0.634 19.639 19.000 0.007 0.000 1.131 72 A HN 0.872 nan 8.150 nan 0.000 0.493 73 C N 2.966 122.236 119.300 -0.051 0.000 2.629 73 C HA 0.386 4.846 4.460 0.000 0.000 0.410 73 C C 1.648 176.395 174.990 -0.404 0.000 1.339 73 C CA 0.287 58.988 59.018 -0.529 0.000 1.810 73 C CB -1.075 26.342 27.740 -0.538 0.000 2.549 73 C HN 0.989 nan 8.230 nan 0.000 0.589 74 V N 3.674 123.263 119.914 -0.541 0.000 3.431 74 V HA 0.470 4.590 4.120 0.000 0.000 0.253 74 V C 0.112 175.968 176.094 -0.397 0.000 1.184 74 V CA 0.285 62.314 62.300 -0.452 0.000 1.104 74 V CB -0.502 30.943 31.823 -0.629 0.000 0.799 74 V HN 0.732 nan 8.190 nan 0.000 0.462 75 F N 1.105 120.570 119.950 -0.808 0.000 2.740 75 F HA 0.594 5.121 4.527 0.000 0.000 0.312 75 F C -1.788 173.559 175.800 -0.755 0.000 1.121 75 F CA -1.756 55.702 58.000 -0.905 0.000 0.977 75 F CB 1.292 39.397 39.000 -1.492 0.000 1.265 75 F HN 0.225 nan 8.300 nan 0.000 0.443 76 Y N 4.177 123.637 120.300 -1.400 0.000 2.499 76 Y HA 0.878 5.428 4.550 0.000 0.000 0.347 76 Y C -2.122 173.065 175.900 -1.188 0.000 0.987 76 Y CA -1.826 55.643 58.100 -1.051 0.000 1.044 76 Y CB 1.444 39.501 38.460 -0.672 0.000 1.245 76 Y HN 0.680 nan 8.280 nan 0.000 0.461 77 L N 2.313 123.254 121.223 -0.470 0.000 2.370 77 L HA 0.624 4.964 4.340 0.000 0.000 0.266 77 L C -0.983 175.803 176.870 -0.139 0.000 1.002 77 L CA -0.715 53.946 54.840 -0.298 0.000 0.818 77 L CB 2.265 44.150 42.059 -0.290 0.000 1.325 77 L HN 0.936 nan 8.230 nan 0.000 0.418 78 E N 2.243 122.431 120.200 -0.020 0.000 2.238 78 E HA 0.585 4.935 4.350 0.000 0.000 0.267 78 E C -2.055 174.644 176.600 0.166 0.000 0.887 78 E CA -0.653 55.744 56.400 -0.006 0.000 0.769 78 E CB 1.850 31.526 29.700 -0.040 0.000 1.187 78 E HN 0.515 nan 8.360 nan 0.000 0.416 79 Y N 0.303 120.621 120.300 0.030 0.000 2.436 79 Y HA 0.461 5.011 4.550 0.000 0.000 0.327 79 Y C -1.050 175.009 175.900 0.265 0.000 1.138 79 Y CA -1.195 56.977 58.100 0.120 0.000 1.042 79 Y CB 0.570 39.113 38.460 0.139 0.000 1.302 79 Y HN 0.213 nan 8.280 nan 0.000 0.439 80 K N 1.304 121.897 120.400 0.321 0.000 2.090 80 K HA 0.512 4.832 4.320 0.000 0.000 0.250 80 K C -0.497 176.222 176.600 0.200 0.000 1.004 80 K CA -0.943 55.481 56.287 0.228 0.000 0.919 80 K CB 1.059 33.623 32.500 0.107 0.000 1.045 80 K HN 0.786 nan 8.250 nan 0.000 0.471 81 T N 1.299 115.765 114.554 -0.146 0.000 2.752 81 T HA 0.337 4.687 4.350 0.000 0.000 0.295 81 T C 0.174 174.836 174.700 -0.063 0.000 0.923 81 T CA -0.456 61.445 62.100 -0.331 0.000 1.112 81 T CB 0.765 69.387 68.868 -0.410 0.000 0.884 81 T HN 0.751 nan 8.240 nan 0.000 0.525 82 G N 2.165 110.981 108.800 0.027 0.000 2.706 82 G HA2 0.709 4.670 3.960 0.000 0.000 0.307 82 G HA3 0.709 4.670 3.960 0.000 0.000 0.307 82 G C -0.387 174.554 174.900 0.068 0.000 1.307 82 G CA -0.538 44.597 45.100 0.059 0.000 0.790 82 G HN 0.740 nan 8.290 nan 0.000 0.503 83 T N -2.020 112.580 114.554 0.077 0.000 2.910 83 T HA 0.414 4.764 4.350 0.000 0.000 0.279 83 T C 1.156 175.917 174.700 0.101 0.000 0.989 83 T CA -0.296 61.847 62.100 0.071 0.000 0.968 83 T CB 1.785 70.687 68.868 0.056 0.000 1.135 83 T HN 0.458 nan 8.240 nan 0.000 0.562 84 K N 0.174 120.625 120.400 0.086 0.000 2.113 84 K HA -0.165 4.155 4.320 0.000 0.000 0.208 84 K C 2.032 178.706 176.600 0.124 0.000 1.047 84 K CA 1.789 58.137 56.287 0.102 0.000 0.928 84 K CB -0.223 32.323 32.500 0.077 0.000 0.716 84 K HN 0.566 nan 8.250 nan 0.000 0.446 85 E N 1.144 121.404 120.200 0.100 0.000 2.204 85 E HA -0.079 4.271 4.350 0.000 0.000 0.195 85 E C -0.118 176.551 176.600 0.115 0.000 0.990 85 E CA 0.868 57.326 56.400 0.097 0.000 0.821 85 E CB -0.087 29.656 29.700 0.072 0.000 0.750 85 E HN 0.224 nan 8.360 nan 0.000 0.477 86 D N 0.068 120.546 120.400 0.131 0.000 2.374 86 D HA 0.004 4.644 4.640 0.000 0.000 0.240 86 D C 0.794 177.212 176.300 0.196 0.000 1.229 86 D CA 0.074 54.159 54.000 0.141 0.000 0.895 86 D CB 1.495 42.372 40.800 0.128 0.000 1.046 86 D HN -0.057 nan 8.370 nan 0.000 0.498 87 S N 3.947 119.746 115.700 0.165 0.000 2.374 87 S HA -0.255 4.215 4.470 0.000 0.000 0.227 87 S C 1.409 176.069 174.600 0.100 0.000 1.037 87 S CA 1.725 60.024 58.200 0.165 0.000 1.024 87 S CB -0.115 63.142 63.200 0.096 0.000 0.861 87 S HN 0.560 nan 8.310 nan 0.000 0.456 88 N N 1.310 120.069 118.700 0.098 0.000 2.609 88 N HA -0.024 4.716 4.740 0.000 0.000 0.190 88 N C 1.361 176.989 175.510 0.198 0.000 1.157 88 N CA 0.951 54.060 53.050 0.097 0.000 0.918 88 N CB -0.589 37.951 38.487 0.088 0.000 0.978 88 N HN 0.517 nan 8.380 nan 0.000 0.448 89 S N -1.013 114.857 115.700 0.283 0.000 2.489 89 S HA 0.061 4.531 4.470 0.000 0.000 0.228 89 S C 0.322 175.243 174.600 0.535 0.000 0.995 89 S CA -0.179 58.247 58.200 0.377 0.000 0.934 89 S CB -0.737 62.655 63.200 0.320 0.000 0.771 89 S HN 0.493 nan 8.310 nan 0.000 0.522 90 F N -0.624 119.488 119.950 0.270 0.000 2.692 90 F HA 0.842 5.369 4.527 0.000 0.000 0.320 90 F C -0.943 175.015 175.800 0.265 0.000 1.123 90 F CA -1.536 56.612 58.000 0.247 0.000 0.961 90 F CB 0.757 39.951 39.000 0.324 0.000 1.383 90 F HN -0.069 nan 8.300 nan 0.000 0.483 91 N N 0.365 119.130 118.700 0.108 0.000 3.020 91 N HA 0.431 5.171 4.740 0.000 0.000 0.248 91 N C -2.360 173.202 175.510 0.086 0.000 1.480 91 N CA -0.561 52.468 53.050 -0.035 0.000 0.874 91 N CB 2.450 40.981 38.487 0.073 0.000 1.433 91 N HN 1.017 nan 8.380 nan 0.000 0.530 92 N N -0.474 118.176 118.700 -0.083 0.000 2.610 92 N HA 0.414 5.154 4.740 0.000 0.000 0.264 92 N C -1.818 173.703 175.510 0.019 0.000 1.348 92 N CA -0.483 52.410 53.050 -0.263 0.000 0.819 92 N CB 1.765 39.532 38.487 -1.199 0.000 1.521 92 N HN 0.522 nan 8.380 nan 0.000 0.497 93 W N 1.790 122.996 121.300 -0.156 0.000 2.830 93 W HA 0.523 5.183 4.660 0.000 0.000 0.335 93 W C -1.624 174.792 176.519 -0.171 0.000 1.043 93 W CA -0.808 56.439 57.345 -0.162 0.000 1.239 93 W CB 1.157 30.582 29.460 -0.058 0.000 1.378 93 W HN 0.324 nan 8.180 nan 0.000 0.456 94 V N 8.253 127.794 119.914 -0.622 0.000 2.439 94 V HA 0.078 4.198 4.120 0.000 0.000 0.271 94 V C 0.849 176.138 176.094 -1.341 0.000 1.040 94 V CA -0.181 61.703 62.300 -0.693 0.000 1.002 94 V CB 0.183 31.772 31.823 -0.391 0.000 1.000 94 V HN 0.383 nan 8.190 nan 0.000 0.477 95 I N 5.363 125.258 120.570 -1.126 0.000 2.662 95 I HA 0.208 4.378 4.170 0.000 0.000 0.285 95 I C 0.540 176.235 176.117 -0.704 0.000 1.161 95 I CA 1.017 61.522 61.300 -1.325 0.000 1.415 95 I CB 0.507 38.166 38.000 -0.568 0.000 1.385 95 I HN 0.689 nan 8.210 nan 0.000 0.552 96 T N 3.003 117.240 114.554 -0.529 0.000 3.097 96 T HA 0.167 4.517 4.350 0.000 0.000 0.332 96 T C 0.584 175.365 174.700 0.136 0.000 1.269 96 T CA -0.555 61.490 62.100 -0.092 0.000 1.076 96 T CB 1.578 70.385 68.868 -0.102 0.000 1.209 96 T HN 0.620 nan 8.240 nan 0.000 0.474 97 T N 3.094 117.688 114.554 0.067 0.000 2.867 97 T HA -0.023 4.327 4.350 0.000 0.000 0.268 97 T C 1.804 176.459 174.700 -0.074 0.000 1.057 97 T CA 0.809 62.933 62.100 0.040 0.000 1.136 97 T CB -0.030 68.830 68.868 -0.013 0.000 0.874 97 T HN 0.442 nan 8.240 nan 0.000 0.466 98 R N 1.012 121.437 120.500 -0.125 0.000 2.323 98 R HA 0.225 4.565 4.340 0.000 0.000 0.198 98 R C 2.047 178.266 176.300 -0.135 0.000 0.988 98 R CA 0.226 56.205 56.100 -0.201 0.000 1.041 98 R CB -0.392 29.805 30.300 -0.171 0.000 0.926 98 R HN 0.201 nan 8.270 nan 0.000 0.476 99 R N 0.927 121.397 120.500 -0.051 0.000 2.073 99 R HA -0.028 4.312 4.340 0.000 0.000 0.229 99 R C 0.842 177.117 176.300 -0.043 0.000 1.120 99 R CA 0.770 56.865 56.100 -0.008 0.000 0.967 99 R CB -0.071 30.268 30.300 0.064 0.000 0.862 99 R HN 0.118 nan 8.270 nan 0.000 0.436 100 V N -2.754 117.110 119.914 -0.083 0.000 2.837 100 V HA 0.611 4.731 4.120 0.000 0.000 0.310 100 V C 0.913 176.944 176.094 -0.106 0.000 1.059 100 V CA -0.243 62.001 62.300 -0.093 0.000 1.004 100 V CB 1.491 33.248 31.823 -0.110 0.000 1.045 100 V HN 0.125 nan 8.190 nan 0.000 0.465 101 A N 0.431 123.238 122.820 -0.023 0.000 1.903 101 A HA 0.008 4.328 4.320 0.000 0.000 0.213 101 A C 1.951 179.596 177.584 0.103 0.000 1.185 101 A CA 1.190 53.282 52.037 0.092 0.000 0.628 101 A CB -0.539 18.568 19.000 0.178 0.000 0.830 101 A HN 0.950 nan 8.150 nan 0.000 0.446 102 Q N -0.888 118.937 119.800 0.041 0.000 1.965 102 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 102 Q C 2.120 178.124 176.000 0.008 0.000 0.981 102 Q CA 1.531 57.355 55.803 0.034 0.000 0.834 102 Q CB -0.371 28.369 28.738 0.004 0.000 0.900 102 Q HN 0.518 nan 8.270 nan 0.000 0.426 103 L N 1.161 122.365 121.223 -0.032 0.000 2.083 103 L HA -0.187 4.153 4.340 0.000 0.000 0.209 103 L C 2.437 179.290 176.870 -0.028 0.000 1.083 103 L CA 1.644 56.459 54.840 -0.043 0.000 0.752 103 L CB -0.401 41.632 42.059 -0.043 0.000 0.899 103 L HN 0.100 nan 8.230 nan 0.000 0.433 104 R N -0.597 119.864 120.500 -0.065 0.000 2.083 104 R HA -0.238 4.102 4.340 0.000 0.000 0.237 104 R C 2.555 178.867 176.300 0.020 0.000 1.137 104 R CA 1.993 58.018 56.100 -0.125 0.000 0.951 104 R CB -0.314 29.761 30.300 -0.375 0.000 0.851 104 R HN 0.323 nan 8.270 nan 0.000 0.434 105 R N 0.490 121.088 120.500 0.164 0.000 2.105 105 R HA -0.135 4.205 4.340 0.000 0.000 0.239 105 R C 2.118 178.508 176.300 0.151 0.000 1.135 105 R CA 1.886 58.129 56.100 0.239 0.000 0.967 105 R CB 0.040 30.478 30.300 0.230 0.000 0.861 105 R HN 0.215 nan 8.270 nan 0.000 0.442 106 K N 0.109 120.582 120.400 0.122 0.000 2.026 106 K HA -0.125 4.196 4.320 0.000 0.000 0.208 106 K C 2.108 178.861 176.600 0.255 0.000 1.048 106 K CA 1.461 57.854 56.287 0.178 0.000 0.929 106 K CB -0.145 32.319 32.500 -0.059 0.000 0.713 106 K HN 0.188 nan 8.250 nan 0.000 0.439 107 L N 1.043 122.374 121.223 0.179 0.000 2.027 107 L HA -0.168 4.172 4.340 0.000 0.000 0.206 107 L C 2.040 179.060 176.870 0.251 0.000 1.074 107 L CA 1.323 56.322 54.840 0.266 0.000 0.745 107 L CB -0.477 41.668 42.059 0.144 0.000 0.898 107 L HN 0.244 nan 8.230 nan 0.000 0.433 108 E N -0.102 120.172 120.200 0.123 0.000 2.463 108 E HA -0.182 4.168 4.350 0.000 0.000 0.201 108 E C 2.067 178.747 176.600 0.133 0.000 1.045 108 E CA 0.596 57.098 56.400 0.171 0.000 0.872 108 E CB -0.088 29.751 29.700 0.231 0.000 0.797 108 E HN 0.533 nan 8.360 nan 0.000 0.538 109 M N 0.061 119.569 119.600 -0.153 0.000 2.632 109 M HA -0.037 4.443 4.480 0.000 0.000 0.256 109 M C -0.391 175.427 176.300 -0.804 0.000 1.080 109 M CA 0.927 55.902 55.300 -0.541 0.000 1.084 109 M CB 0.152 32.253 32.600 -0.832 0.000 1.439 109 M HN -0.054 nan 8.290 nan 0.000 0.509 110 F N -1.944 118.113 119.950 0.177 0.000 2.540 110 F HA 0.296 4.823 4.527 0.000 0.000 0.317 110 F C 1.247 177.161 175.800 0.190 0.000 1.104 110 F CA -0.984 57.115 58.000 0.165 0.000 0.913 110 F CB 0.849 39.956 39.000 0.178 0.000 1.170 110 F HN -0.241 nan 8.300 nan 0.000 0.450 111 T N 0.103 114.806 114.554 0.249 0.000 2.737 111 T HA -0.109 4.241 4.350 0.000 0.000 0.265 111 T C -0.239 174.414 174.700 -0.078 0.000 1.038 111 T CA 1.531 63.643 62.100 0.019 0.000 1.144 111 T CB -0.260 68.374 68.868 -0.391 0.000 0.866 111 T HN 0.294 nan 8.240 nan 0.000 0.434 112 Y N -0.093 120.457 120.300 0.416 0.000 2.393 112 Y HA 0.700 5.250 4.550 0.000 0.000 0.341 112 Y C -0.514 175.711 175.900 0.541 0.000 0.988 112 Y CA -1.977 56.367 58.100 0.408 0.000 1.078 112 Y CB 1.210 39.859 38.460 0.316 0.000 1.203 112 Y HN -0.067 nan 8.280 nan 0.000 0.453 113 L N 3.531 125.137 121.223 0.639 0.000 2.438 113 L HA 0.591 4.931 4.340 0.000 0.000 0.270 113 L C -0.968 176.122 176.870 0.367 0.000 0.972 113 L CA -0.857 54.304 54.840 0.535 0.000 0.831 113 L CB 2.014 44.427 42.059 0.590 0.000 1.273 113 L HN 0.733 nan 8.230 nan 0.000 0.405 114 R N 4.472 125.107 120.500 0.226 0.000 2.451 114 R HA 0.773 5.113 4.340 0.000 0.000 0.307 114 R C -1.815 174.436 176.300 -0.083 0.000 0.965 114 R CA -0.371 55.577 56.100 -0.253 0.000 0.865 114 R CB 0.897 30.987 30.300 -0.350 0.000 1.174 114 R HN 0.506 nan 8.270 nan 0.000 0.455 115 F N -0.104 119.901 119.950 0.091 0.000 2.686 115 F HA 0.522 5.049 4.527 0.000 0.000 0.311 115 F C -1.271 174.678 175.800 0.248 0.000 1.128 115 F CA -1.426 56.663 58.000 0.149 0.000 0.946 115 F CB 0.955 40.042 39.000 0.144 0.000 1.336 115 F HN 0.203 nan 8.300 nan 0.000 0.457 116 D N 1.569 122.248 120.400 0.464 0.000 2.340 116 D HA 0.489 5.129 4.640 0.000 0.000 0.251 116 D C -0.989 175.493 176.300 0.302 0.000 1.080 116 D CA -0.136 54.075 54.000 0.351 0.000 0.971 116 D CB 2.026 43.014 40.800 0.314 0.000 1.137 116 D HN 0.750 nan 8.370 nan 0.000 0.475 117 M N 0.791 120.491 119.600 0.166 0.000 2.386 117 M HA 0.195 4.675 4.480 0.000 0.000 0.293 117 M C -1.194 175.088 176.300 -0.030 0.000 1.120 117 M CA -0.598 54.721 55.300 0.030 0.000 0.909 117 M CB 2.379 34.962 32.600 -0.028 0.000 1.661 117 M HN 0.167 nan 8.290 nan 0.000 0.452 118 E N 5.304 125.480 120.200 -0.041 0.000 2.081 118 E HA 0.386 4.736 4.350 0.000 0.000 0.281 118 E C -1.444 175.186 176.600 0.050 0.000 0.986 118 E CA -0.368 56.029 56.400 -0.006 0.000 0.796 118 E CB 0.779 30.468 29.700 -0.017 0.000 1.085 118 E HN 0.653 nan 8.360 nan 0.000 0.398 119 I N 4.321 124.936 120.570 0.076 0.000 2.312 119 I HA 0.199 4.369 4.170 0.000 0.000 0.290 119 I C -0.129 176.078 176.117 0.151 0.000 1.008 119 I CA -0.448 60.965 61.300 0.187 0.000 1.226 119 I CB 1.628 39.749 38.000 0.201 0.000 1.371 119 I HN 0.361 nan 8.210 nan 0.000 0.468 120 T N 5.739 120.401 114.554 0.180 0.000 2.855 120 T HA 0.469 4.819 4.350 0.000 0.000 0.281 120 T C -0.564 174.232 174.700 0.160 0.000 1.007 120 T CA -0.583 61.580 62.100 0.106 0.000 1.009 120 T CB 2.444 71.327 68.868 0.025 0.000 0.983 120 T HN 0.331 nan 8.240 nan 0.000 0.455 121 V N 3.833 123.774 119.914 0.045 0.000 2.482 121 V HA 0.500 4.620 4.120 0.000 0.000 0.295 121 V C -0.942 175.061 176.094 -0.151 0.000 1.026 121 V CA -0.637 61.685 62.300 0.037 0.000 0.856 121 V CB 1.452 33.310 31.823 0.057 0.000 1.001 121 V HN 0.736 nan 8.190 nan 0.000 0.424 122 V N 8.788 128.682 119.914 -0.032 0.000 2.339 122 V HA 0.423 4.543 4.120 0.000 0.000 0.261 122 V C 0.284 176.248 176.094 -0.217 0.000 1.058 122 V CA -0.107 62.104 62.300 -0.148 0.000 0.897 122 V CB 0.738 32.556 31.823 -0.009 0.000 1.052 122 V HN 0.698 nan 8.190 nan 0.000 0.480 123 I N 4.773 125.094 120.570 -0.414 0.000 2.315 123 I HA 0.382 4.552 4.170 0.000 0.000 0.291 123 I C 0.317 176.347 176.117 -0.146 0.000 1.006 123 I CA 0.074 61.171 61.300 -0.339 0.000 1.265 123 I CB 1.380 39.069 38.000 -0.519 0.000 1.387 123 I HN 0.479 nan 8.210 nan 0.000 0.475 124 T N 3.907 118.384 114.554 -0.128 0.000 2.829 124 T HA 0.454 4.804 4.350 0.000 0.000 0.280 124 T C -0.166 174.513 174.700 -0.035 0.000 0.999 124 T CA -0.657 61.413 62.100 -0.050 0.000 0.983 124 T CB 1.714 70.524 68.868 -0.096 0.000 0.968 124 T HN 0.458 nan 8.240 nan 0.000 0.446 125 S N 1.800 117.525 115.700 0.040 0.000 2.568 125 S HA 0.856 5.326 4.470 0.000 0.000 0.302 125 S C -0.428 174.178 174.600 0.010 0.000 1.082 125 S CA -0.911 57.315 58.200 0.044 0.000 1.009 125 S CB 1.480 64.759 63.200 0.131 0.000 1.069 125 S HN 0.901 nan 8.310 nan 0.000 0.500 126 S N 1.169 116.866 115.700 -0.005 0.000 2.540 126 S HA 0.513 4.983 4.470 0.000 0.000 0.275 126 S C -1.233 173.359 174.600 -0.013 0.000 1.123 126 S CA -0.958 57.232 58.200 -0.016 0.000 0.907 126 S CB 1.495 64.673 63.200 -0.037 0.000 1.081 126 S HN 0.499 nan 8.310 nan 0.000 0.476 127 Q N 1.549 121.341 119.800 -0.013 0.000 2.297 127 Q HA 0.294 4.634 4.340 0.000 0.000 0.267 127 Q C -1.057 174.933 176.000 -0.017 0.000 1.006 127 Q CA 0.512 56.306 55.803 -0.015 0.000 0.896 127 Q CB 0.152 28.882 28.738 -0.013 0.000 1.186 127 Q HN 0.647 nan 8.270 nan 0.000 0.392 128 D N 2.782 123.171 120.400 -0.017 0.000 2.382 128 D HA 0.036 4.676 4.640 0.000 0.000 0.245 128 D C -0.340 175.952 176.300 -0.013 0.000 1.120 128 D CA 0.131 54.122 54.000 -0.015 0.000 0.890 128 D CB 0.554 41.347 40.800 -0.012 0.000 1.201 128 D HN 0.536 nan 8.370 nan 0.000 0.433 129 Q N 0.068 119.861 119.800 -0.011 0.000 2.313 129 Q HA 0.387 4.727 4.340 0.000 0.000 0.266 129 Q C -0.369 175.627 176.000 -0.007 0.000 0.989 129 Q CA -0.299 55.498 55.803 -0.009 0.000 0.890 129 Q CB 0.870 29.602 28.738 -0.009 0.000 1.200 129 Q HN 0.246 nan 8.270 nan 0.000 0.396 130 S N 1.364 117.060 115.700 -0.007 0.000 2.578 130 S HA 0.194 4.664 4.470 0.000 0.000 0.272 130 S C 0.418 175.015 174.600 -0.005 0.000 1.145 130 S CA -0.185 58.012 58.200 -0.005 0.000 0.835 130 S CB 1.289 64.485 63.200 -0.006 0.000 1.104 130 S HN 0.652 nan 8.310 nan 0.000 0.458 131 T N 2.391 116.942 114.554 -0.004 0.000 2.778 131 T HA -0.074 4.276 4.350 0.000 0.000 0.269 131 T C 1.486 176.183 174.700 -0.005 0.000 1.050 131 T CA 2.066 64.164 62.100 -0.004 0.000 1.137 131 T CB -0.444 68.422 68.868 -0.002 0.000 0.860 131 T HN 0.539 nan 8.240 nan 0.000 0.468 132 S N 1.724 117.421 115.700 -0.005 0.000 2.593 132 S HA -0.020 4.450 4.470 0.000 0.000 0.217 132 S C 2.025 176.620 174.600 -0.009 0.000 0.966 132 S CA -0.046 58.150 58.200 -0.007 0.000 0.914 132 S CB -0.247 62.949 63.200 -0.007 0.000 0.776 132 S HN 0.746 nan 8.310 nan 0.000 0.523 133 Q N 1.601 121.396 119.800 -0.009 0.000 2.522 133 Q HA -0.113 4.227 4.340 0.000 0.000 0.216 133 Q C 1.348 177.342 176.000 -0.010 0.000 0.986 133 Q CA 0.885 56.681 55.803 -0.010 0.000 0.901 133 Q CB -0.471 28.261 28.738 -0.010 0.000 0.954 133 Q HN 0.317 nan 8.270 nan 0.000 0.502 134 N N 1.851 120.545 118.700 -0.009 0.000 2.453 134 N HA -0.102 4.638 4.740 0.000 0.000 0.183 134 N C -0.036 175.469 175.510 -0.009 0.000 1.041 134 N CA 0.662 53.707 53.050 -0.008 0.000 0.900 134 N CB -0.010 38.473 38.487 -0.007 0.000 0.961 134 N HN 0.659 nan 8.380 nan 0.000 0.443 135 Q N 0.758 120.552 119.800 -0.010 0.000 2.286 135 Q HA -0.041 4.299 4.340 0.000 0.000 0.290 135 Q C -0.276 175.717 176.000 -0.012 0.000 1.049 135 Q CA 0.070 55.867 55.803 -0.011 0.000 0.923 135 Q CB -0.237 28.493 28.738 -0.013 0.000 1.183 135 Q HN 0.037 nan 8.270 nan 0.000 0.383 136 N N 2.114 120.807 118.700 -0.011 0.000 2.543 136 N HA 0.160 4.900 4.740 0.000 0.000 0.289 136 N C -1.116 174.386 175.510 -0.014 0.000 1.223 136 N CA 0.111 53.154 53.050 -0.012 0.000 1.080 136 N CB 0.028 38.508 38.487 -0.011 0.000 1.450 136 N HN 0.680 nan 8.380 nan 0.000 0.501 137 A N 3.817 126.628 122.820 -0.015 0.000 2.309 137 A HA 0.411 4.731 4.320 0.000 0.000 0.290 137 A C -1.928 175.645 177.584 -0.017 0.000 1.206 137 A CA -1.153 50.873 52.037 -0.019 0.000 0.850 137 A CB 0.143 19.131 19.000 -0.021 0.000 1.118 137 A HN 0.563 nan 8.150 nan 0.000 0.523 138 P HA 0.269 nan 4.420 nan 0.000 0.274 138 P C -0.418 176.870 177.300 -0.020 0.000 1.256 138 P CA -0.584 62.505 63.100 -0.020 0.000 0.795 138 P CB 0.423 32.111 31.700 -0.020 0.000 1.038 139 V N 1.658 121.557 119.914 -0.025 0.000 2.539 139 V HA -0.115 4.005 4.120 0.000 0.000 0.300 139 V C 0.363 176.439 176.094 -0.030 0.000 1.019 139 V CA 0.503 62.785 62.300 -0.031 0.000 1.160 139 V CB -1.032 30.762 31.823 -0.049 0.000 0.901 139 V HN 0.259 nan 8.190 nan 0.000 0.481 140 L N 6.093 127.306 121.223 -0.017 0.000 2.281 140 L HA 0.378 4.718 4.340 0.000 0.000 0.285 140 L C 0.845 177.683 176.870 -0.053 0.000 1.074 140 L CA 0.356 55.177 54.840 -0.032 0.000 0.817 140 L CB 0.980 43.031 42.059 -0.014 0.000 1.168 140 L HN 0.845 nan 8.230 nan 0.000 0.434 141 T N -0.342 114.190 114.554 -0.036 0.000 2.909 141 T HA 0.468 4.818 4.350 0.000 0.000 0.289 141 T C -0.158 174.572 174.700 0.050 0.000 1.005 141 T CA -0.702 61.434 62.100 0.060 0.000 1.084 141 T CB 0.775 69.707 68.868 0.106 0.000 0.975 141 T HN 0.432 nan 8.240 nan 0.000 0.509 142 H N 1.061 120.312 119.070 0.302 0.000 2.622 142 H HA 0.437 4.993 4.556 0.000 0.000 0.363 142 H C -0.731 174.681 175.328 0.140 0.000 1.151 142 H CA -0.730 55.488 56.048 0.283 0.000 1.184 142 H CB 2.362 32.382 29.762 0.431 0.000 1.643 142 H HN 0.694 nan 8.280 nan 0.000 0.531 143 Q N 2.652 122.491 119.800 0.064 0.000 2.330 143 Q HA 0.434 4.774 4.340 0.000 0.000 0.269 143 Q C -1.323 174.578 176.000 -0.166 0.000 1.022 143 Q CA -0.726 54.917 55.803 -0.265 0.000 0.796 143 Q CB 1.233 29.706 28.738 -0.442 0.000 1.271 143 Q HN 0.552 nan 8.270 nan 0.000 0.450 144 I N 4.507 124.935 120.570 -0.238 0.000 2.362 144 I HA 0.397 4.567 4.170 0.000 0.000 0.289 144 I C -0.399 175.593 176.117 -0.209 0.000 0.994 144 I CA -0.529 60.551 61.300 -0.367 0.000 1.158 144 I CB 1.606 39.387 38.000 -0.364 0.000 1.315 144 I HN 0.595 nan 8.210 nan 0.000 0.451 145 M N 7.150 126.692 119.600 -0.096 0.000 2.253 145 M HA 0.393 4.873 4.480 0.000 0.000 0.314 145 M C -1.713 174.628 176.300 0.069 0.000 1.019 145 M CA -0.732 54.569 55.300 0.001 0.000 0.932 145 M CB 1.880 34.491 32.600 0.017 0.000 1.606 145 M HN 0.533 nan 8.290 nan 0.000 0.430 146 Y N 5.227 125.498 120.300 -0.048 0.000 2.365 146 Y HA 0.517 5.067 4.550 0.000 0.000 0.340 146 Y C -1.385 174.497 175.900 -0.031 0.000 1.016 146 Y CA -0.621 57.466 58.100 -0.020 0.000 1.196 146 Y CB 0.872 39.322 38.460 -0.017 0.000 1.167 146 Y HN 0.429 nan 8.280 nan 0.000 0.509 147 V N 9.938 129.607 119.914 -0.409 0.000 2.294 147 V HA 0.320 4.440 4.120 0.000 0.000 0.272 147 V C -2.156 173.478 176.094 -0.767 0.000 1.027 147 V CA -2.025 59.977 62.300 -0.497 0.000 0.823 147 V CB 0.656 32.330 31.823 -0.250 0.000 1.030 147 V HN 0.700 nan 8.190 nan 0.000 0.457 148 P HA 0.189 nan 4.420 nan 0.000 0.269 148 P C -2.594 174.535 177.300 -0.284 0.000 1.215 148 P CA -1.696 61.029 63.100 -0.626 0.000 0.780 148 P CB -0.295 31.173 31.700 -0.386 0.000 0.898 149 P HA 0.069 nan 4.420 nan 0.000 0.257 149 P C 0.864 178.109 177.300 -0.091 0.000 1.227 149 P CA 1.031 64.068 63.100 -0.105 0.000 0.981 149 P CB -0.641 31.017 31.700 -0.069 0.000 1.044 150 G N 2.092 110.835 108.800 -0.095 0.000 3.110 150 G HA2 -0.058 3.902 3.960 0.000 0.000 0.205 150 G HA3 -0.058 3.902 3.960 0.000 0.000 0.205 150 G C 0.475 175.321 174.900 -0.090 0.000 1.019 150 G CA -0.124 44.929 45.100 -0.077 0.000 0.826 150 G HN 0.769 nan 8.290 nan 0.000 0.481 151 G N 0.757 109.479 108.800 -0.131 0.000 2.616 151 G HA2 0.549 4.509 3.960 0.000 0.000 0.268 151 G HA3 0.549 4.509 3.960 0.000 0.000 0.268 151 G C -2.002 172.798 174.900 -0.168 0.000 1.213 151 G CA -0.581 44.429 45.100 -0.151 0.000 0.926 151 G HN 0.192 nan 8.290 nan 0.000 0.523 152 P HA 0.185 nan 4.420 nan 0.000 0.271 152 P C -0.027 177.025 177.300 -0.413 0.000 1.233 152 P CA -0.025 62.928 63.100 -0.244 0.000 0.764 152 P CB 0.627 32.174 31.700 -0.255 0.000 0.825 153 I N 6.332 126.700 120.570 -0.337 0.000 2.556 153 I HA 0.071 4.241 4.170 0.000 0.000 0.284 153 I C -1.729 174.001 176.117 -0.645 0.000 1.114 153 I CA -1.963 59.033 61.300 -0.506 0.000 1.418 153 I CB 0.647 38.573 38.000 -0.124 0.000 1.394 153 I HN 0.153 nan 8.210 nan 0.000 0.552 154 P HA 0.017 nan 4.420 nan 0.000 0.269 154 P C 0.690 177.816 177.300 -0.291 0.000 1.252 154 P CA 0.054 62.647 63.100 -0.844 0.000 0.780 154 P CB 0.720 31.576 31.700 -1.406 0.000 0.829 155 V N 2.116 121.941 119.914 -0.149 0.000 2.871 155 V HA -0.073 4.047 4.120 0.000 0.000 0.256 155 V C 1.344 177.507 176.094 0.114 0.000 1.082 155 V CA 1.880 64.232 62.300 0.086 0.000 1.105 155 V CB -0.397 31.466 31.823 0.067 0.000 0.713 155 V HN 0.686 nan 8.190 nan 0.000 0.473 156 S N -2.140 113.445 115.700 -0.192 0.000 2.704 156 S HA 0.399 4.869 4.470 0.000 0.000 0.296 156 S C 0.240 174.442 174.600 -0.664 0.000 1.138 156 S CA -0.002 58.057 58.200 -0.235 0.000 0.875 156 S CB 1.722 64.924 63.200 0.003 0.000 1.151 156 S HN -0.183 nan 8.310 nan 0.000 0.500 157 V N 0.422 120.127 119.914 -0.349 0.000 3.383 157 V HA 0.069 4.189 4.120 0.000 0.000 0.272 157 V C 0.165 176.169 176.094 -0.150 0.000 1.181 157 V CA 2.098 64.282 62.300 -0.193 0.000 1.171 157 V CB -0.849 31.034 31.823 0.100 0.000 0.800 157 V HN 0.910 nan 8.190 nan 0.000 0.515 158 D N 0.018 120.424 120.400 0.010 0.000 2.992 158 D HA 0.176 4.816 4.640 0.000 0.000 0.372 158 D C -0.541 175.854 176.300 0.158 0.000 1.374 158 D CA -0.282 53.751 54.000 0.055 0.000 0.769 158 D CB 0.265 41.081 40.800 0.026 0.000 1.215 158 D HN 0.676 nan 8.370 nan 0.000 0.473 159 D N -1.032 119.534 120.400 0.277 0.000 2.423 159 D HA 0.031 4.671 4.640 0.000 0.000 0.235 159 D C 1.630 178.006 176.300 0.127 0.000 1.011 159 D CA -0.698 53.403 54.000 0.168 0.000 0.963 159 D CB 0.320 41.167 40.800 0.079 0.000 1.349 159 D HN 0.064 nan 8.370 nan 0.000 0.508 160 Y N 0.679 120.980 120.300 0.003 0.000 2.172 160 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 160 Y C 1.936 177.802 175.900 -0.057 0.000 1.209 160 Y CA 1.867 59.960 58.100 -0.011 0.000 1.171 160 Y CB -1.574 36.865 38.460 -0.035 0.000 0.965 160 Y HN 0.236 nan 8.280 nan 0.000 0.520 161 S N -0.176 114.885 115.700 -1.064 0.000 2.380 161 S HA -0.292 4.178 4.470 0.000 0.000 0.229 161 S C 1.392 175.652 174.600 -0.566 0.000 1.043 161 S CA 1.793 59.396 58.200 -0.996 0.000 1.038 161 S CB -1.124 61.382 63.200 -1.157 0.000 0.872 161 S HN 0.772 nan 8.310 nan 0.000 0.456 162 W N 2.162 123.296 121.300 -0.277 0.000 2.721 162 W HA 0.021 4.681 4.660 0.000 0.000 0.245 162 W C 2.353 178.856 176.519 -0.025 0.000 1.276 162 W CA -0.043 57.220 57.345 -0.136 0.000 1.342 162 W CB -0.442 28.964 29.460 -0.091 0.000 1.135 162 W HN 0.396 nan 8.180 nan 0.000 0.654 163 Q N -0.014 119.866 119.800 0.134 0.000 2.181 163 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 163 Q C 1.432 177.504 176.000 0.121 0.000 0.980 163 Q CA 2.065 57.944 55.803 0.127 0.000 0.862 163 Q CB -0.654 28.136 28.738 0.086 0.000 0.905 163 Q HN 0.296 nan 8.270 nan 0.000 0.429 164 T N -2.838 111.749 114.554 0.056 0.000 3.720 164 T HA -0.200 4.150 4.350 0.000 0.000 0.381 164 T C 0.550 175.279 174.700 0.048 0.000 0.763 164 T CA 0.429 62.551 62.100 0.038 0.000 1.957 164 T CB -2.128 66.798 68.868 0.096 0.000 1.767 164 T HN 0.188 nan 8.240 nan 0.000 0.743 165 S N 0.390 116.107 115.700 0.028 0.000 2.500 165 S HA 0.013 4.483 4.470 0.000 0.000 0.239 165 S C 1.824 176.438 174.600 0.022 0.000 0.989 165 S CA 1.258 59.477 58.200 0.032 0.000 0.951 165 S CB -0.098 63.120 63.200 0.030 0.000 0.759 165 S HN 0.969 nan 8.310 nan 0.000 0.523 166 T N -0.682 113.876 114.554 0.008 0.000 3.151 166 T HA 0.130 4.480 4.350 0.000 0.000 0.257 166 T C 0.013 174.713 174.700 -0.001 0.000 0.872 166 T CA -0.605 61.497 62.100 0.004 0.000 0.873 166 T CB -0.009 68.853 68.868 -0.010 0.000 1.272 166 T HN 0.115 nan 8.240 nan 0.000 0.543 167 N N 3.497 122.181 118.700 -0.027 0.000 2.492 167 N HA 0.269 5.009 4.740 0.000 0.000 0.260 167 N C -2.779 172.755 175.510 0.041 0.000 1.215 167 N CA -1.159 51.873 53.050 -0.030 0.000 0.923 167 N CB 0.205 38.630 38.487 -0.102 0.000 1.092 167 N HN 0.204 nan 8.380 nan 0.000 0.448 168 P HA 0.181 nan 4.420 nan 0.000 0.271 168 P C -0.671 176.689 177.300 0.100 0.000 1.220 168 P CA 0.045 63.216 63.100 0.119 0.000 0.768 168 P CB 0.715 32.506 31.700 0.153 0.000 0.848 169 S N 2.136 117.889 115.700 0.087 0.000 2.570 169 S HA 0.654 5.124 4.470 0.000 0.000 0.286 169 S C -0.384 174.227 174.600 0.018 0.000 1.099 169 S CA -0.602 57.606 58.200 0.013 0.000 0.913 169 S CB 1.080 64.255 63.200 -0.042 0.000 1.085 169 S HN 0.266 nan 8.310 nan 0.000 0.480 170 I N 2.144 122.661 120.570 -0.087 0.000 2.436 170 I HA 0.422 4.592 4.170 0.000 0.000 0.289 170 I C -1.485 174.568 176.117 -0.107 0.000 1.010 170 I CA -0.462 60.851 61.300 0.022 0.000 1.098 170 I CB 1.353 39.394 38.000 0.069 0.000 1.266 170 I HN 0.473 nan 8.210 nan 0.000 0.434 171 F N 5.026 125.088 119.950 0.187 0.000 2.404 171 F HA 0.338 4.865 4.527 0.000 0.000 0.354 171 F C -0.409 175.573 175.800 0.303 0.000 1.122 171 F CA -0.368 57.760 58.000 0.213 0.000 1.080 171 F CB 1.195 40.279 39.000 0.139 0.000 1.131 171 F HN 0.443 nan 8.300 nan 0.000 0.471 172 W N 5.042 126.500 121.300 0.263 0.000 2.715 172 W HA 0.503 5.163 4.660 0.000 0.000 0.331 172 W C -0.776 175.893 176.519 0.250 0.000 1.031 172 W CA -1.000 56.476 57.345 0.218 0.000 1.237 172 W CB 1.563 31.121 29.460 0.164 0.000 1.378 172 W HN 0.545 nan 8.180 nan 0.000 0.454 173 T N 1.866 116.142 114.554 -0.464 0.000 2.897 173 T HA 0.361 4.711 4.350 0.000 0.000 0.294 173 T C 0.077 174.127 174.700 -1.084 0.000 1.004 173 T CA -0.624 61.172 62.100 -0.507 0.000 1.106 173 T CB 1.539 70.224 68.868 -0.304 0.000 0.949 173 T HN 0.566 nan 8.240 nan 0.000 0.520 174 E N 0.373 120.191 120.200 -0.637 0.000 2.408 174 E HA 0.394 4.744 4.350 0.000 0.000 0.259 174 E C 1.369 177.767 176.600 -0.338 0.000 1.110 174 E CA 0.610 56.677 56.400 -0.555 0.000 0.929 174 E CB 0.265 29.922 29.700 -0.071 0.000 0.971 174 E HN 1.036 nan 8.360 nan 0.000 0.438 175 G N 2.045 110.760 108.800 -0.140 0.000 2.299 175 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 175 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 175 G C 0.407 175.299 174.900 -0.013 0.000 1.027 175 G CA -0.052 45.021 45.100 -0.045 0.000 0.619 175 G HN 0.523 nan 8.290 nan 0.000 0.513 176 N N 1.330 119.977 118.700 -0.089 0.000 2.347 176 N HA 0.515 5.256 4.740 0.000 0.000 0.253 176 N C 0.806 176.479 175.510 0.270 0.000 1.274 176 N CA 0.444 53.513 53.050 0.032 0.000 0.941 176 N CB 0.546 38.977 38.487 -0.093 0.000 1.200 176 N HN 0.771 nan 8.380 nan 0.000 0.514 177 A N 1.280 124.248 122.820 0.247 0.000 2.462 177 A HA 0.243 4.563 4.320 0.000 0.000 0.243 177 A C -1.994 175.804 177.584 0.357 0.000 1.076 177 A CA -0.828 51.354 52.037 0.243 0.000 0.773 177 A CB -0.584 18.506 19.000 0.149 0.000 1.010 177 A HN 0.395 nan 8.150 nan 0.000 0.493 178 P HA 0.212 nan 4.420 nan 0.000 0.262 178 P C -0.019 177.238 177.300 -0.071 0.000 1.182 178 P CA 0.399 63.468 63.100 -0.051 0.000 0.761 178 P CB 0.301 31.929 31.700 -0.119 0.000 0.795 179 A N 4.233 126.869 122.820 -0.306 0.000 2.540 179 A HA 0.192 4.512 4.320 0.000 0.000 0.239 179 A C 0.536 178.098 177.584 -0.037 0.000 1.061 179 A CA 0.337 52.300 52.037 -0.124 0.000 0.758 179 A CB -0.395 18.465 19.000 -0.232 0.000 0.991 179 A HN 0.643 nan 8.150 nan 0.000 0.502 180 R N 2.258 122.777 120.500 0.031 0.000 2.564 180 R HA 0.656 4.996 4.340 0.000 0.000 0.284 180 R C -1.348 174.983 176.300 0.051 0.000 1.031 180 R CA -0.451 55.673 56.100 0.039 0.000 0.904 180 R CB 1.215 31.535 30.300 0.033 0.000 1.199 180 R HN 0.831 nan 8.270 nan 0.000 0.443 181 M N 1.364 120.993 119.600 0.049 0.000 2.644 181 M HA 0.433 4.913 4.480 0.000 0.000 0.304 181 M C -0.704 175.615 176.300 0.032 0.000 1.215 181 M CA -0.848 54.478 55.300 0.043 0.000 0.871 181 M CB 2.722 35.342 32.600 0.034 0.000 1.740 181 M HN 0.459 nan 8.290 nan 0.000 0.464 182 S N 1.800 117.519 115.700 0.031 0.000 2.501 182 S HA 0.699 5.169 4.470 0.000 0.000 0.301 182 S C -0.890 173.722 174.600 0.019 0.000 1.096 182 S CA -0.719 57.498 58.200 0.028 0.000 1.063 182 S CB 1.160 64.390 63.200 0.049 0.000 1.042 182 S HN 0.383 nan 8.310 nan 0.000 0.494 183 I N 3.955 124.533 120.570 0.014 0.000 2.465 183 I HA 0.435 4.605 4.170 0.000 0.000 0.291 183 I C -2.217 173.937 176.117 0.063 0.000 1.014 183 I CA -2.629 58.671 61.300 0.001 0.000 1.093 183 I CB 1.405 39.364 38.000 -0.069 0.000 1.267 183 I HN 0.342 nan 8.210 nan 0.000 0.431 184 P HA 0.059 nan 4.420 nan 0.000 0.282 184 P C -0.280 177.106 177.300 0.143 0.000 1.286 184 P CA -0.288 62.876 63.100 0.107 0.000 0.777 184 P CB 0.426 32.169 31.700 0.072 0.000 1.184 185 F N 1.108 121.046 119.950 -0.020 0.000 2.600 185 F HA 0.166 4.693 4.527 0.000 0.000 0.345 185 F C 1.370 177.099 175.800 -0.119 0.000 1.271 185 F CA -0.287 57.634 58.000 -0.131 0.000 1.138 185 F CB -1.019 37.852 39.000 -0.215 0.000 1.449 185 F HN 0.147 nan 8.300 nan 0.000 0.645 186 I N 2.279 122.642 120.570 -0.345 0.000 2.850 186 I HA -0.148 4.022 4.170 0.000 0.000 0.266 186 I C 1.275 177.135 176.117 -0.428 0.000 1.257 186 I CA 0.416 61.545 61.300 -0.285 0.000 1.465 186 I CB -0.214 37.723 38.000 -0.104 0.000 1.091 186 I HN 0.512 nan 8.210 nan 0.000 0.467 187 S N 0.421 115.597 115.700 -0.873 0.000 2.584 187 S HA 0.075 4.545 4.470 0.000 0.000 0.270 187 S C 1.350 175.694 174.600 -0.428 0.000 1.346 187 S CA -0.392 57.433 58.200 -0.626 0.000 1.018 187 S CB 0.790 63.523 63.200 -0.778 0.000 0.899 187 S HN 0.362 nan 8.310 nan 0.000 0.542 188 I N 1.357 121.793 120.570 -0.223 0.000 3.059 188 I HA 0.393 4.563 4.170 0.000 0.000 0.270 188 I C 0.978 177.036 176.117 -0.099 0.000 1.238 188 I CA -0.120 61.099 61.300 -0.135 0.000 1.478 188 I CB -0.632 37.314 38.000 -0.091 0.000 1.097 188 I HN 0.482 nan 8.210 nan 0.000 0.455 189 G N 0.828 109.566 108.800 -0.103 0.000 2.434 189 G HA2 0.230 4.190 3.960 0.000 0.000 0.330 189 G HA3 0.230 4.190 3.960 0.000 0.000 0.330 189 G C -0.230 174.679 174.900 0.016 0.000 1.155 189 G CA -0.625 44.441 45.100 -0.058 0.000 0.917 189 G HN 0.138 nan 8.290 nan 0.000 0.493 190 N N -0.250 118.432 118.700 -0.030 0.000 2.635 190 N HA 0.237 4.977 4.740 0.000 0.000 0.191 190 N C 0.413 175.845 175.510 -0.130 0.000 1.155 190 N CA 1.225 54.243 53.050 -0.052 0.000 0.927 190 N CB 0.198 38.578 38.487 -0.180 0.000 0.976 190 N HN 0.752 nan 8.380 nan 0.000 0.448 191 A N -1.011 121.809 122.820 -0.000 0.000 2.594 191 A HA 0.444 4.765 4.320 0.000 0.000 0.296 191 A C -1.550 176.146 177.584 0.186 0.000 1.056 191 A CA -0.850 51.178 52.037 -0.014 0.000 0.693 191 A CB 0.399 19.268 19.000 -0.217 0.000 1.278 191 A HN 0.033 nan 8.150 nan 0.000 0.408 192 Y N 0.924 121.416 120.300 0.321 0.000 2.497 192 Y HA 0.396 4.946 4.550 0.000 0.000 0.334 192 Y C 1.051 177.081 175.900 0.216 0.000 1.199 192 Y CA 0.289 58.485 58.100 0.161 0.000 1.425 192 Y CB 0.941 39.418 38.460 0.029 0.000 1.291 192 Y HN 0.486 nan 8.280 nan 0.000 0.562 193 S N 2.398 118.298 115.700 0.333 0.000 2.498 193 S HA 0.206 4.676 4.470 0.000 0.000 0.324 193 S C 0.592 175.247 174.600 0.092 0.000 1.071 193 S CA -0.907 57.484 58.200 0.318 0.000 1.113 193 S CB 0.380 63.778 63.200 0.331 0.000 0.976 193 S HN 0.690 nan 8.310 nan 0.000 0.462 194 N N 1.633 120.316 118.700 -0.027 0.000 2.381 194 N HA 0.057 4.797 4.740 0.000 0.000 0.182 194 N C -0.719 174.238 175.510 -0.923 0.000 1.025 194 N CA 0.922 53.692 53.050 -0.467 0.000 0.888 194 N CB 0.128 38.330 38.487 -0.475 0.000 0.965 194 N HN 0.442 nan 8.380 nan 0.000 0.438 195 F N -0.861 119.120 119.950 0.052 0.000 2.556 195 F HA 0.315 4.842 4.527 0.000 0.000 0.314 195 F C -0.950 174.964 175.800 0.191 0.000 1.106 195 F CA -1.080 56.990 58.000 0.116 0.000 0.911 195 F CB 1.313 40.329 39.000 0.026 0.000 1.190 195 F HN -0.167 nan 8.300 nan 0.000 0.448 196 Y N 2.687 123.090 120.300 0.173 0.000 2.594 196 Y HA 0.314 4.864 4.550 0.000 0.000 0.338 196 Y C -0.497 175.285 175.900 -0.197 0.000 1.019 196 Y CA -1.699 56.405 58.100 0.006 0.000 1.306 196 Y CB 0.620 39.059 38.460 -0.036 0.000 1.094 196 Y HN 0.579 nan 8.280 nan 0.000 0.534 197 D N 3.657 123.844 120.400 -0.354 0.000 2.600 197 D HA 0.440 5.080 4.640 0.000 0.000 0.226 197 D C 0.170 176.012 176.300 -0.763 0.000 1.119 197 D CA 0.943 54.654 54.000 -0.481 0.000 1.051 197 D CB -0.364 40.343 40.800 -0.154 0.000 1.106 197 D HN 0.807 nan 8.370 nan 0.000 0.491 198 G N 0.986 108.963 108.800 -1.372 0.000 2.554 198 G HA2 0.487 4.447 3.960 0.000 0.000 0.306 198 G HA3 0.487 4.447 3.960 0.000 0.000 0.306 198 G C -1.686 172.474 174.900 -1.232 0.000 1.320 198 G CA -1.023 43.237 45.100 -1.400 0.000 0.800 198 G HN 0.202 nan 8.290 nan 0.000 0.481 199 W N -0.262 120.947 121.300 -0.151 0.000 2.706 199 W HA 0.522 5.183 4.660 0.000 0.000 0.346 199 W C 1.420 178.003 176.519 0.107 0.000 1.071 199 W CA -0.097 57.275 57.345 0.044 0.000 1.206 199 W CB 2.263 31.748 29.460 0.042 0.000 1.413 199 W HN 0.662 nan 8.180 nan 0.000 0.542 200 S N -0.135 115.713 115.700 0.248 0.000 2.481 200 S HA -0.051 4.419 4.470 0.000 0.000 0.231 200 S C 0.132 174.792 174.600 0.100 0.000 0.996 200 S CA 0.823 59.065 58.200 0.069 0.000 0.942 200 S CB -0.485 62.664 63.200 -0.084 0.000 0.768 200 S HN 0.444 nan 8.310 nan 0.000 0.520 201 H N -0.277 118.809 119.070 0.026 0.000 2.538 201 H HA 0.477 5.033 4.556 0.000 0.000 0.353 201 H C 0.183 175.469 175.328 -0.069 0.000 1.109 201 H CA -1.998 53.997 56.048 -0.088 0.000 1.192 201 H CB 0.737 30.500 29.762 0.002 0.000 1.555 201 H HN 0.059 nan 8.280 nan 0.000 0.518 202 F N 0.961 121.038 119.950 0.211 0.000 2.184 202 F HA -0.225 4.302 4.527 0.000 0.000 0.301 202 F C 2.178 178.023 175.800 0.076 0.000 1.076 202 F CA 1.592 59.671 58.000 0.132 0.000 1.295 202 F CB -0.577 38.469 39.000 0.078 0.000 1.026 202 F HN 0.442 nan 8.300 nan 0.000 0.494 203 S N 0.524 116.354 115.700 0.217 0.000 3.009 203 S HA -0.032 4.438 4.470 0.000 0.000 0.243 203 S C 0.527 175.074 174.600 -0.088 0.000 1.012 203 S CA -0.094 58.147 58.200 0.067 0.000 1.113 203 S CB -0.764 62.467 63.200 0.051 0.000 0.827 203 S HN 0.445 nan 8.310 nan 0.000 0.495 204 Q N -1.453 118.244 119.800 -0.172 0.000 2.481 204 Q HA -0.232 4.108 4.340 0.000 0.000 0.272 204 Q C 0.216 175.474 176.000 -1.238 0.000 1.157 204 Q CA 1.246 56.606 55.803 -0.739 0.000 0.935 204 Q CB -2.707 25.703 28.738 -0.546 0.000 1.338 204 Q HN 0.982 nan 8.270 nan 0.000 0.494 205 A N -2.223 120.290 122.820 -0.513 0.000 2.535 205 A HA 0.926 5.246 4.320 0.000 0.000 0.296 205 A C 0.830 178.365 177.584 -0.083 0.000 1.248 205 A CA 0.775 52.619 52.037 -0.321 0.000 0.686 205 A CB 0.822 19.708 19.000 -0.189 0.000 1.315 205 A HN 1.086 nan 8.150 nan 0.000 0.460 206 G N -1.830 106.897 108.800 -0.122 0.000 2.596 206 G HA2 0.025 3.986 3.960 0.000 0.000 0.258 206 G HA3 0.025 3.986 3.960 0.000 0.000 0.258 206 G C -0.100 174.770 174.900 -0.050 0.000 1.207 206 G CA 0.078 44.992 45.100 -0.310 0.000 0.954 206 G HN 1.796 nan 8.290 nan 0.000 0.551 207 V N 1.573 121.458 119.914 -0.048 0.000 2.439 207 V HA 0.548 4.668 4.120 0.000 0.000 0.282 207 V C -0.005 176.201 176.094 0.187 0.000 1.039 207 V CA -0.329 62.007 62.300 0.059 0.000 0.913 207 V CB 1.262 33.071 31.823 -0.024 0.000 0.983 207 V HN 0.741 nan 8.190 nan 0.000 0.460 208 Y N 4.286 124.610 120.300 0.040 0.000 2.308 208 Y HA 0.665 5.215 4.550 0.000 0.000 0.329 208 Y C 0.581 176.339 175.900 -0.235 0.000 1.111 208 Y CA 0.734 58.715 58.100 -0.199 0.000 1.179 208 Y CB 1.038 39.335 38.460 -0.272 0.000 1.201 208 Y HN 1.005 nan 8.280 nan 0.000 0.483 209 G N 4.469 112.658 108.800 -1.017 0.000 2.631 209 G HA2 -0.277 3.683 3.960 0.000 0.000 0.504 209 G HA3 -0.277 3.683 3.960 0.000 0.000 0.504 209 G C 0.053 174.829 174.900 -0.206 0.000 1.306 209 G CA -0.232 44.408 45.100 -0.766 0.000 0.897 209 G HN 1.200 nan 8.290 nan 0.000 0.520 210 F N -0.374 119.546 119.950 -0.051 0.000 2.236 210 F HA -0.041 4.486 4.527 0.000 0.000 0.302 210 F C 2.593 178.355 175.800 -0.063 0.000 1.073 210 F CA 2.384 60.373 58.000 -0.019 0.000 1.336 210 F CB -1.901 37.035 39.000 -0.105 0.000 1.040 210 F HN 0.597 nan 8.300 nan 0.000 0.507 211 T N -0.417 114.046 114.554 -0.151 0.000 2.653 211 T HA -0.290 4.060 4.350 0.000 0.000 0.268 211 T C 1.748 176.417 174.700 -0.052 0.000 1.035 211 T CA 2.327 64.379 62.100 -0.080 0.000 1.154 211 T CB -1.363 67.377 68.868 -0.213 0.000 0.862 211 T HN 0.493 nan 8.240 nan 0.000 0.441 212 T N 2.483 116.993 114.554 -0.074 0.000 2.721 212 T HA -0.047 4.303 4.350 0.000 0.000 0.268 212 T C 1.892 176.489 174.700 -0.172 0.000 1.038 212 T CA 1.194 63.232 62.100 -0.102 0.000 1.145 212 T CB -0.466 68.359 68.868 -0.073 0.000 0.858 212 T HN 0.368 nan 8.240 nan 0.000 0.459 213 L N 0.033 121.136 121.223 -0.199 0.000 2.253 213 L HA 0.191 4.531 4.340 0.000 0.000 0.205 213 L C 0.957 177.774 176.870 -0.089 0.000 1.078 213 L CA 0.417 55.139 54.840 -0.196 0.000 0.805 213 L CB -0.385 41.539 42.059 -0.225 0.000 0.963 213 L HN 0.062 nan 8.230 nan 0.000 0.459 214 N N 1.750 120.426 118.700 -0.040 0.000 3.111 214 N HA -0.012 4.728 4.740 0.000 0.000 0.302 214 N C -0.076 175.398 175.510 -0.061 0.000 1.317 214 N CA 0.079 53.106 53.050 -0.038 0.000 1.151 214 N CB -0.715 37.764 38.487 -0.013 0.000 1.456 214 N HN 0.094 nan 8.380 nan 0.000 0.547 215 N N 1.113 119.774 118.700 -0.065 0.000 2.605 215 N HA 0.038 4.778 4.740 0.000 0.000 0.258 215 N C 0.413 175.886 175.510 -0.062 0.000 1.156 215 N CA 0.018 53.027 53.050 -0.068 0.000 1.008 215 N CB 0.309 38.760 38.487 -0.061 0.000 1.354 215 N HN 0.093 nan 8.380 nan 0.000 0.509 216 M N 1.364 120.918 119.600 -0.077 0.000 2.428 216 M HA 0.264 4.744 4.480 0.000 0.000 0.239 216 M C 1.122 177.453 176.300 0.052 0.000 1.121 216 M CA 0.072 55.345 55.300 -0.044 0.000 1.019 216 M CB -1.184 31.350 32.600 -0.111 0.000 1.485 216 M HN 0.555 nan 8.290 nan 0.000 0.484 217 G N 2.025 110.822 108.800 -0.005 0.000 2.632 217 G HA2 -0.172 3.788 3.960 0.000 0.000 0.224 217 G HA3 -0.172 3.788 3.960 0.000 0.000 0.224 217 G C -0.654 174.244 174.900 -0.002 0.000 1.341 217 G CA -0.229 44.873 45.100 0.002 0.000 0.880 217 G HN 0.593 nan 8.290 nan 0.000 0.566 218 Q N -1.643 118.176 119.800 0.031 0.000 2.462 218 Q HA 0.727 5.067 4.340 0.000 0.000 0.285 218 Q C -1.205 174.898 176.000 0.171 0.000 1.035 218 Q CA -1.186 54.623 55.803 0.010 0.000 0.799 218 Q CB 1.997 30.680 28.738 -0.092 0.000 1.452 218 Q HN 0.734 nan 8.270 nan 0.000 0.404 219 L N 2.085 123.393 121.223 0.142 0.000 2.265 219 L HA 0.492 4.832 4.340 0.000 0.000 0.289 219 L C -1.067 175.846 176.870 0.071 0.000 1.033 219 L CA -0.549 54.397 54.840 0.178 0.000 0.814 219 L CB 0.452 42.693 42.059 0.303 0.000 1.203 219 L HN 0.548 nan 8.230 nan 0.000 0.423 220 F N 3.020 122.961 119.950 -0.015 0.000 2.408 220 F HA 0.464 4.991 4.527 0.000 0.000 0.344 220 F C -0.100 175.770 175.800 0.116 0.000 1.112 220 F CA -0.095 57.983 58.000 0.131 0.000 1.096 220 F CB 1.053 40.007 39.000 -0.077 0.000 1.129 220 F HN 0.163 nan 8.300 nan 0.000 0.486 221 F N 3.155 123.327 119.950 0.370 0.000 2.495 221 F HA 0.725 5.252 4.527 0.000 0.000 0.327 221 F C -0.017 175.606 175.800 -0.295 0.000 1.103 221 F CA -0.895 57.091 58.000 -0.023 0.000 0.949 221 F CB 1.787 40.569 39.000 -0.365 0.000 1.142 221 F HN 0.405 nan 8.300 nan 0.000 0.457 222 R N 0.740 121.037 120.500 -0.339 0.000 2.752 222 R HA 0.519 4.859 4.340 0.000 0.000 0.271 222 R C -1.642 174.543 176.300 -0.193 0.000 1.026 222 R CA -1.020 54.830 56.100 -0.416 0.000 0.901 222 R CB 1.455 31.336 30.300 -0.698 0.000 1.243 222 R HN 0.542 nan 8.270 nan 0.000 0.463 223 H N 0.279 119.392 119.070 0.072 0.000 2.525 223 H HA 0.199 4.755 4.556 0.000 0.000 0.339 223 H C 0.658 175.944 175.328 -0.071 0.000 1.109 223 H CA -0.360 55.718 56.048 0.050 0.000 1.352 223 H CB 2.251 32.047 29.762 0.058 0.000 1.461 223 H HN 0.337 nan 8.280 nan 0.000 0.533 224 V N 2.300 122.254 119.914 0.066 0.000 2.725 224 V HA -0.129 3.991 4.120 0.000 0.000 0.247 224 V C 0.427 176.538 176.094 0.029 0.000 1.058 224 V CA 0.481 62.806 62.300 0.043 0.000 1.080 224 V CB -0.413 31.492 31.823 0.136 0.000 0.713 224 V HN 0.651 nan 8.190 nan 0.000 0.465 225 N N 1.547 120.267 118.700 0.032 0.000 2.356 225 N HA 0.032 4.772 4.740 0.000 0.000 0.252 225 N C -0.013 175.490 175.510 -0.012 0.000 1.241 225 N CA 0.505 53.556 53.050 0.001 0.000 0.861 225 N CB 0.103 38.578 38.487 -0.019 0.000 1.075 225 N HN 0.428 nan 8.380 nan 0.000 0.461 226 K N 2.281 122.671 120.400 -0.016 0.000 2.380 226 K HA 0.134 4.454 4.320 0.000 0.000 0.267 226 K C -2.119 174.460 176.600 -0.035 0.000 0.990 226 K CA -1.081 55.195 56.287 -0.019 0.000 0.946 226 K CB 0.000 32.493 32.500 -0.013 0.000 0.937 226 K HN 0.415 nan 8.250 nan 0.000 0.491 227 P HA 0.027 nan 4.420 nan 0.000 0.271 227 P C -0.804 176.472 177.300 -0.040 0.000 1.216 227 P CA -0.086 62.984 63.100 -0.050 0.000 0.771 227 P CB 0.445 32.124 31.700 -0.034 0.000 0.864 228 N N 4.026 122.696 118.700 -0.050 0.000 2.467 228 N HA 0.080 4.820 4.740 0.000 0.000 0.262 228 N C -1.256 174.238 175.510 -0.027 0.000 1.234 228 N CA -1.234 51.794 53.050 -0.036 0.000 0.952 228 N CB -0.062 38.402 38.487 -0.039 0.000 1.158 228 N HN 0.273 nan 8.380 nan 0.000 0.463 229 P HA -0.168 nan 4.420 nan 0.000 0.217 229 P C -0.173 177.119 177.300 -0.014 0.000 1.158 229 P CA 1.600 64.692 63.100 -0.013 0.000 0.887 229 P CB 0.119 31.813 31.700 -0.010 0.000 0.792 230 A N -0.741 122.069 122.820 -0.017 0.000 2.301 230 A HA 0.614 4.934 4.320 0.000 0.000 0.312 230 A C 0.277 177.845 177.584 -0.026 0.000 1.182 230 A CA -0.252 51.775 52.037 -0.017 0.000 0.826 230 A CB 0.418 19.409 19.000 -0.015 0.000 1.134 230 A HN 0.250 nan 8.150 nan 0.000 0.501 231 A N 2.004 124.810 122.820 -0.024 0.000 2.483 231 A HA 0.523 4.843 4.320 0.000 0.000 0.238 231 A C -0.103 177.457 177.584 -0.040 0.000 1.070 231 A CA 0.282 52.298 52.037 -0.035 0.000 0.770 231 A CB -0.193 18.797 19.000 -0.017 0.000 1.008 231 A HN 0.757 nan 8.150 nan 0.000 0.497 232 I N 1.217 121.747 120.570 -0.066 0.000 2.436 232 I HA 0.276 4.446 4.170 0.000 0.000 0.289 232 I C -0.123 175.977 176.117 -0.028 0.000 1.010 232 I CA -0.218 61.053 61.300 -0.048 0.000 1.098 232 I CB 2.428 40.395 38.000 -0.056 0.000 1.266 232 I HN 0.577 nan 8.210 nan 0.000 0.434 233 T N 4.062 118.612 114.554 -0.007 0.000 2.837 233 T HA 0.433 4.783 4.350 0.000 0.000 0.285 233 T C -0.185 174.489 174.700 -0.044 0.000 0.984 233 T CA -0.495 61.599 62.100 -0.010 0.000 1.049 233 T CB 1.209 70.054 68.868 -0.037 0.000 0.947 233 T HN 0.486 nan 8.240 nan 0.000 0.472 234 S N 1.641 117.236 115.700 -0.174 0.000 2.513 234 S HA 0.686 5.156 4.470 0.000 0.000 0.299 234 S C -0.926 173.335 174.600 -0.566 0.000 1.087 234 S CA -0.752 57.232 58.200 -0.359 0.000 1.012 234 S CB 1.942 64.856 63.200 -0.475 0.000 1.044 234 S HN 0.578 nan 8.310 nan 0.000 0.485 235 V N 2.425 122.110 119.914 -0.381 0.000 2.525 235 V HA 0.783 4.904 4.120 0.000 0.000 0.299 235 V C -0.629 175.284 176.094 -0.302 0.000 1.034 235 V CA -0.632 61.465 62.300 -0.338 0.000 0.863 235 V CB 1.132 32.767 31.823 -0.314 0.000 0.999 235 V HN 1.043 nan 8.190 nan 0.000 0.423 236 A N 7.372 130.020 122.820 -0.287 0.000 2.260 236 A HA 0.746 5.066 4.320 0.000 0.000 0.308 236 A C 0.046 177.441 177.584 -0.315 0.000 1.254 236 A CA -0.556 51.307 52.037 -0.290 0.000 0.874 236 A CB 0.341 19.111 19.000 -0.384 0.000 1.153 236 A HN 0.870 nan 8.150 nan 0.000 0.527 237 R N 2.276 122.635 120.500 -0.235 0.000 2.207 237 R HA 0.405 4.745 4.340 0.000 0.000 0.334 237 R C -1.199 174.925 176.300 -0.293 0.000 1.013 237 R CA -0.343 55.582 56.100 -0.292 0.000 0.858 237 R CB 1.009 31.177 30.300 -0.219 0.000 1.094 237 R HN 0.655 nan 8.270 nan 0.000 0.457 238 I N 4.018 124.338 120.570 -0.416 0.000 2.352 238 I HA 0.134 4.304 4.170 0.000 0.000 0.290 238 I C -0.471 175.320 176.117 -0.542 0.000 1.036 238 I CA -0.092 61.028 61.300 -0.299 0.000 1.336 238 I CB 0.274 38.114 38.000 -0.267 0.000 1.407 238 I HN 0.383 nan 8.210 nan 0.000 0.497 239 Y N 6.122 126.370 120.300 -0.088 0.000 2.341 239 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 239 Y C -0.387 175.625 175.900 0.187 0.000 1.014 239 Y CA -0.531 57.544 58.100 -0.041 0.000 1.111 239 Y CB 1.068 39.513 38.460 -0.025 0.000 1.194 239 Y HN 0.274 nan 8.280 nan 0.000 0.462 240 F N 2.435 122.438 119.950 0.088 0.000 2.469 240 F HA 0.486 5.013 4.527 0.000 0.000 0.332 240 F C -0.138 175.653 175.800 -0.015 0.000 1.103 240 F CA -2.027 55.995 58.000 0.036 0.000 0.979 240 F CB 2.069 41.074 39.000 0.010 0.000 1.137 240 F HN 0.272 nan 8.300 nan 0.000 0.463 241 K N 5.307 125.773 120.400 0.110 0.000 2.572 241 K HA 0.418 4.738 4.320 0.000 0.000 0.244 241 K C -2.857 173.647 176.600 -0.160 0.000 0.965 241 K CA -1.960 54.306 56.287 -0.035 0.000 0.943 241 K CB 1.499 33.981 32.500 -0.029 0.000 1.154 241 K HN 0.103 nan 8.250 nan 0.000 0.447 242 P HA -0.035 nan 4.420 nan 0.000 0.264 242 P C -1.305 175.826 177.300 -0.283 0.000 1.236 242 P CA 0.202 62.983 63.100 -0.532 0.000 0.811 242 P CB 0.166 31.235 31.700 -1.051 0.000 0.840 243 K N 1.780 122.070 120.400 -0.183 0.000 2.258 243 K HA 0.411 4.731 4.320 0.000 0.000 0.236 243 K C -0.229 176.290 176.600 -0.134 0.000 1.008 243 K CA -0.966 55.181 56.287 -0.234 0.000 0.869 243 K CB 0.559 32.805 32.500 -0.423 0.000 1.171 243 K HN 0.349 nan 8.250 nan 0.000 0.447 244 H N -1.677 117.413 119.070 0.034 0.000 2.741 244 H HA -0.128 4.428 4.556 0.000 0.000 0.305 244 H C -0.583 174.771 175.328 0.043 0.000 1.169 244 H CA 0.051 56.120 56.048 0.034 0.000 1.144 244 H CB -1.754 28.035 29.762 0.046 0.000 1.397 244 H HN 0.279 nan 8.280 nan 0.000 0.409 245 V N 0.872 120.851 119.914 0.108 0.000 2.715 245 V HA 0.180 4.300 4.120 0.000 0.000 0.299 245 V C 1.004 177.057 176.094 -0.069 0.000 1.054 245 V CA 0.277 62.620 62.300 0.071 0.000 1.077 245 V CB 1.277 33.098 31.823 -0.004 0.000 0.972 245 V HN 0.338 nan 8.190 nan 0.000 0.484 246 R N 2.546 122.959 120.500 -0.146 0.000 2.628 246 R HA 0.811 5.151 4.340 0.000 0.000 0.288 246 R C -0.863 175.040 176.300 -0.663 0.000 0.980 246 R CA -0.574 55.246 56.100 -0.466 0.000 0.891 246 R CB 2.327 32.282 30.300 -0.576 0.000 1.188 246 R HN 0.825 nan 8.270 nan 0.000 0.450 247 A N 2.817 125.116 122.820 -0.868 0.000 2.393 247 A HA 0.746 5.066 4.320 0.000 0.000 0.306 247 A C -1.550 175.692 177.584 -0.570 0.000 1.050 247 A CA -0.650 51.017 52.037 -0.617 0.000 0.724 247 A CB 1.418 19.972 19.000 -0.744 0.000 1.248 247 A HN 0.610 nan 8.150 nan 0.000 0.424 248 W N 0.894 122.294 121.300 0.165 0.000 2.844 248 W HA 0.501 5.161 4.660 0.000 0.000 0.340 248 W C -0.589 176.088 176.519 0.264 0.000 1.093 248 W CA -0.590 56.889 57.345 0.224 0.000 1.212 248 W CB 1.784 31.414 29.460 0.284 0.000 1.422 248 W HN 0.772 nan 8.180 nan 0.000 0.515 249 V N 1.696 121.867 119.914 0.429 0.000 4.438 249 V HA -0.236 3.885 4.120 0.000 0.000 0.425 249 V C -2.165 174.057 176.094 0.213 0.000 0.682 249 V CA -0.519 61.940 62.300 0.266 0.000 1.725 249 V CB -1.221 30.726 31.823 0.207 0.000 2.088 249 V HN 0.278 nan 8.190 nan 0.000 0.484 250 P HA 0.471 nan 4.420 nan 0.000 0.275 250 P C -0.067 177.225 177.300 -0.013 0.000 1.228 250 P CA 0.009 63.169 63.100 0.100 0.000 0.786 250 P CB 0.784 32.532 31.700 0.080 0.000 0.927 251 R N 2.272 122.711 120.500 -0.102 0.000 2.892 251 R HA 0.565 4.905 4.340 0.000 0.000 0.265 251 R C -2.296 173.914 176.300 -0.149 0.000 1.025 251 R CA -2.149 53.874 56.100 -0.129 0.000 0.982 251 R CB 0.363 30.572 30.300 -0.151 0.000 1.185 251 R HN 0.341 nan 8.270 nan 0.000 0.484 252 P HA 0.086 nan 4.420 nan 0.000 0.267 252 P C -2.391 174.830 177.300 -0.133 0.000 1.205 252 P CA -0.997 62.024 63.100 -0.131 0.000 0.765 252 P CB -0.293 31.331 31.700 -0.127 0.000 0.828 253 P HA 0.121 nan 4.420 nan 0.000 0.269 253 P C 0.009 177.253 177.300 -0.093 0.000 1.209 253 P CA -0.282 62.766 63.100 -0.086 0.000 0.776 253 P CB 0.403 32.063 31.700 -0.067 0.000 0.876 254 R N 2.233 122.688 120.500 -0.076 0.000 2.513 254 R HA -0.051 4.289 4.340 0.000 0.000 0.333 254 R C 0.840 177.033 176.300 -0.179 0.000 0.925 254 R CA 0.285 56.292 56.100 -0.155 0.000 1.072 254 R CB -0.872 29.296 30.300 -0.220 0.000 0.914 254 R HN 0.433 nan 8.270 nan 0.000 0.408 255 L N 4.842 125.956 121.223 -0.182 0.000 2.084 255 L HA 0.189 4.529 4.340 0.000 0.000 0.202 255 L C 0.128 176.918 176.870 -0.133 0.000 1.074 255 L CA 1.138 55.895 54.840 -0.139 0.000 0.757 255 L CB 0.071 42.055 42.059 -0.124 0.000 0.918 255 L HN 0.661 nan 8.230 nan 0.000 0.444 256 C N 1.888 121.098 119.300 -0.151 0.000 2.605 256 C HA 0.326 4.786 4.460 0.000 0.000 0.404 256 C C -1.994 172.907 174.990 -0.148 0.000 1.284 256 C CA -1.099 57.875 59.018 -0.072 0.000 2.199 256 C CB -0.224 27.554 27.740 0.065 0.000 2.647 256 C HN 0.330 nan 8.230 nan 0.000 0.604 257 P HA 0.070 nan 4.420 nan 0.000 0.268 257 P C -0.962 176.301 177.300 -0.063 0.000 1.205 257 P CA 0.062 63.102 63.100 -0.100 0.000 0.771 257 P CB 0.113 31.811 31.700 -0.004 0.000 0.858 258 Y N 1.453 121.805 120.300 0.087 0.000 2.497 258 Y HA 0.063 4.613 4.550 0.000 0.000 0.334 258 Y C 1.845 177.802 175.900 0.095 0.000 1.199 258 Y CA 0.488 58.651 58.100 0.105 0.000 1.425 258 Y CB -0.074 38.437 38.460 0.085 0.000 1.291 258 Y HN 0.290 nan 8.280 nan 0.000 0.562 259 I N 0.696 121.439 120.570 0.287 0.000 3.345 259 I HA 0.028 4.198 4.170 0.000 0.000 0.258 259 I C 0.025 176.233 176.117 0.152 0.000 1.134 259 I CA 0.170 61.577 61.300 0.177 0.000 1.457 259 I CB 0.153 38.234 38.000 0.136 0.000 1.425 259 I HN 0.502 nan 8.210 nan 0.000 0.461 260 N N 0.991 119.793 118.700 0.170 0.000 2.362 260 N HA 0.138 4.878 4.740 0.000 0.000 0.298 260 N C 0.691 176.284 175.510 0.139 0.000 1.048 260 N CA 0.069 53.196 53.050 0.127 0.000 0.858 260 N CB 1.886 40.434 38.487 0.102 0.000 1.218 260 N HN 0.049 nan 8.380 nan 0.000 0.488 261 S N 0.376 116.133 115.700 0.095 0.000 2.453 261 S HA -0.088 4.382 4.470 0.000 0.000 0.231 261 S C 1.371 176.072 174.600 0.168 0.000 1.005 261 S CA 1.018 59.276 58.200 0.097 0.000 0.949 261 S CB -0.189 63.038 63.200 0.046 0.000 0.774 261 S HN 0.521 nan 8.310 nan 0.000 0.510 262 T N 2.660 117.270 114.554 0.094 0.000 2.812 262 T HA 0.069 4.419 4.350 0.000 0.000 0.264 262 T C 0.651 175.238 174.700 -0.188 0.000 1.042 262 T CA 1.351 63.451 62.100 -0.000 0.000 1.140 262 T CB -0.440 68.410 68.868 -0.031 0.000 0.870 262 T HN 0.894 nan 8.240 nan 0.000 0.445 263 N N -0.887 117.775 118.700 -0.063 0.000 2.629 263 N HA 0.330 5.070 4.740 0.000 0.000 0.279 263 N C -0.292 175.344 175.510 0.209 0.000 1.344 263 N CA -0.883 52.056 53.050 -0.185 0.000 0.789 263 N CB 1.260 39.712 38.487 -0.058 0.000 1.508 263 N HN -0.176 nan 8.380 nan 0.000 0.516 264 V N 0.317 120.409 119.914 0.297 0.000 3.602 264 V HA 0.135 4.255 4.120 0.000 0.000 0.289 264 V C -0.357 176.006 176.094 0.448 0.000 1.265 264 V CA -0.035 62.576 62.300 0.518 0.000 1.202 264 V CB -2.091 30.075 31.823 0.573 0.000 1.012 264 V HN 0.530 nan 8.190 nan 0.000 0.431 265 N N 2.115 121.020 118.700 0.341 0.000 2.479 265 N HA 0.311 5.051 4.740 0.000 0.000 0.257 265 N C -0.574 175.149 175.510 0.355 0.000 1.232 265 N CA 0.265 53.493 53.050 0.296 0.000 0.920 265 N CB 0.623 39.188 38.487 0.130 0.000 1.105 265 N HN 0.455 nan 8.380 nan 0.000 0.444 266 F N -1.950 118.049 119.950 0.081 0.000 2.645 266 F HA 0.561 5.088 4.527 0.000 0.000 0.310 266 F C -0.706 175.110 175.800 0.027 0.000 1.102 266 F CA -1.313 56.715 58.000 0.047 0.000 0.952 266 F CB 1.111 40.125 39.000 0.024 0.000 1.326 266 F HN 0.437 nan 8.300 nan 0.000 0.456 267 E N 1.217 121.385 120.200 -0.053 0.000 2.212 267 E HA 0.586 4.936 4.350 0.000 0.000 0.268 267 E C -3.096 173.543 176.600 0.066 0.000 0.902 267 E CA -2.414 53.894 56.400 -0.153 0.000 0.779 267 E CB 1.816 31.473 29.700 -0.073 0.000 1.172 267 E HN 0.327 nan 8.360 nan 0.000 0.409 268 P HA 0.094 nan 4.420 nan 0.000 0.271 268 P C -0.855 176.516 177.300 0.120 0.000 1.220 268 P CA -0.173 63.044 63.100 0.195 0.000 0.768 268 P CB 0.501 32.277 31.700 0.126 0.000 0.848 269 K N 3.064 123.535 120.400 0.118 0.000 2.258 269 K HA 0.575 4.895 4.320 0.000 0.000 0.236 269 K C -2.242 174.378 176.600 0.032 0.000 1.008 269 K CA -2.098 54.223 56.287 0.056 0.000 0.869 269 K CB -0.182 32.342 32.500 0.039 0.000 1.171 269 K HN 0.280 nan 8.250 nan 0.000 0.447 270 P HA 0.118 nan 4.420 nan 0.000 0.271 270 P C 1.020 178.317 177.300 -0.005 0.000 1.218 270 P CA -0.375 62.728 63.100 0.006 0.000 0.780 270 P CB 0.545 32.246 31.700 0.002 0.000 0.901 271 V N 0.485 120.394 119.914 -0.009 0.000 2.469 271 V HA -0.140 3.980 4.120 0.000 0.000 0.251 271 V C 1.412 177.493 176.094 -0.022 0.000 1.064 271 V CA 2.552 64.841 62.300 -0.019 0.000 1.066 271 V CB -0.502 31.311 31.823 -0.016 0.000 0.667 271 V HN 0.908 nan 8.190 nan 0.000 0.461 272 T N -2.619 111.926 114.554 -0.016 0.000 2.665 272 T HA 0.297 4.647 4.350 0.000 0.000 0.303 272 T C -1.276 173.417 174.700 -0.011 0.000 1.334 272 T CA -0.627 61.464 62.100 -0.016 0.000 1.011 272 T CB 1.762 70.621 68.868 -0.015 0.000 1.573 272 T HN 0.261 nan 8.240 nan 0.000 0.492 273 E N 0.745 120.939 120.200 -0.010 0.000 2.313 273 E HA 0.549 4.899 4.350 0.000 0.000 0.272 273 E C -0.534 176.062 176.600 -0.006 0.000 1.038 273 E CA -0.606 55.790 56.400 -0.007 0.000 0.863 273 E CB 1.174 30.870 29.700 -0.007 0.000 1.060 273 E HN 0.422 nan 8.360 nan 0.000 0.402 274 V N 3.805 123.717 119.914 -0.004 0.000 2.775 274 V HA 0.222 4.342 4.120 0.000 0.000 0.299 274 V C 0.269 176.361 176.094 -0.004 0.000 1.062 274 V CA 0.061 62.358 62.300 -0.004 0.000 1.063 274 V CB 0.896 32.717 31.823 -0.002 0.000 0.994 274 V HN 0.689 nan 8.190 nan 0.000 0.483 275 R N 1.352 121.850 120.500 -0.003 0.000 2.750 275 R HA 0.495 4.835 4.340 0.000 0.000 0.281 275 R C 0.733 177.032 176.300 -0.002 0.000 0.972 275 R CA -0.368 55.730 56.100 -0.003 0.000 0.912 275 R CB 1.023 31.321 30.300 -0.004 0.000 1.187 275 R HN 0.586 nan 8.270 nan 0.000 0.464 276 T N 0.203 114.755 114.554 -0.002 0.000 2.693 276 T HA -0.282 4.068 4.350 0.000 0.000 0.263 276 T C 0.613 175.312 174.700 -0.002 0.000 1.046 276 T CA 1.999 64.098 62.100 -0.002 0.000 1.160 276 T CB -0.445 68.422 68.868 -0.002 0.000 0.853 276 T HN 0.707 nan 8.240 nan 0.000 0.462 277 N N -1.625 117.074 118.700 -0.002 0.000 2.859 277 N HA 0.197 4.937 4.740 0.000 0.000 0.250 277 N C 0.099 175.608 175.510 -0.002 0.000 1.341 277 N CA -0.508 52.541 53.050 -0.002 0.000 0.881 277 N CB 1.456 39.942 38.487 -0.001 0.000 1.516 277 N HN 0.069 nan 8.380 nan 0.000 0.503 278 I N 1.541 122.110 120.570 -0.002 0.000 2.567 278 I HA 0.035 4.205 4.170 0.000 0.000 0.257 278 I C 0.088 176.204 176.117 -0.002 0.000 1.184 278 I CA 0.950 62.249 61.300 -0.002 0.000 1.451 278 I CB 0.211 38.209 38.000 -0.002 0.000 1.089 278 I HN 0.390 nan 8.210 nan 0.000 0.441 279 I N 0.817 121.387 120.570 -0.002 0.000 2.330 279 I HA 0.194 4.364 4.170 0.000 0.000 0.286 279 I C -0.301 175.815 176.117 -0.002 0.000 1.025 279 I CA -0.158 61.141 61.300 -0.001 0.000 1.197 279 I CB 1.240 39.239 38.000 -0.001 0.000 1.358 279 I HN -0.113 nan 8.210 nan 0.000 0.467 280 T N 3.730 118.282 114.554 -0.002 0.000 2.908 280 T HA 0.494 4.844 4.350 0.000 0.000 0.290 280 T C 0.068 174.767 174.700 -0.002 0.000 1.034 280 T CA -0.396 61.703 62.100 -0.002 0.000 1.010 280 T CB 2.136 71.003 68.868 -0.002 0.000 1.068 280 T HN 0.420 nan 8.240 nan 0.000 0.481 281 T N 0.000 114.553 114.554 -0.002 0.000 3.816 281 T HA 0.000 4.350 4.350 0.000 0.000 0.228 281 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 281 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 281 T HN 0.000 nan 8.240 nan 0.000 0.658