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 2x4o_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.808 174.900 -0.153 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 2 S N -0.615 114.950 115.700 -0.224 0.000 2.632 2 S HA 0.781 5.251 4.470 -0.001 0.000 0.267 2 S C -0.381 173.912 174.600 -0.512 0.000 1.276 2 S CA -0.322 57.755 58.200 -0.205 0.000 0.998 2 S CB 1.167 64.308 63.200 -0.098 0.000 0.953 2 S HN 0.770 nan 8.310 nan 0.000 0.547 3 H N -0.498 118.555 119.070 -0.029 0.000 3.008 3 H HA 0.665 5.221 4.556 -0.001 0.000 0.354 3 H C -0.885 174.421 175.328 -0.038 0.000 1.252 3 H CA -0.618 55.398 56.048 -0.054 0.000 1.117 3 H CB 1.880 31.548 29.762 -0.158 0.000 1.857 3 H HN 0.900 nan 8.280 nan 0.000 0.547 4 S N 0.779 116.564 115.700 0.143 0.000 2.564 4 S HA 0.609 5.078 4.470 -0.001 0.000 0.274 4 S C -0.752 173.936 174.600 0.147 0.000 1.124 4 S CA -0.935 57.348 58.200 0.138 0.000 0.869 4 S CB 2.712 66.015 63.200 0.171 0.000 1.105 4 S HN 0.590 nan 8.310 nan 0.000 0.472 5 M N 2.066 121.755 119.600 0.150 0.000 2.321 5 M HA 0.620 5.099 4.480 -0.001 0.000 0.315 5 M C -1.258 175.137 176.300 0.158 0.000 1.052 5 M CA -0.370 55.027 55.300 0.161 0.000 0.936 5 M CB 1.594 34.301 32.600 0.179 0.000 1.639 5 M HN 0.899 nan 8.290 nan 0.000 0.433 6 R N 2.817 123.376 120.500 0.098 0.000 2.621 6 R HA 0.519 4.858 4.340 -0.001 0.000 0.284 6 R C -2.065 174.035 176.300 -0.333 0.000 0.998 6 R CA -0.563 55.503 56.100 -0.057 0.000 0.895 6 R CB 2.197 32.457 30.300 -0.066 0.000 1.195 6 R HN 0.595 nan 8.270 nan 0.000 0.450 7 Y N 1.900 121.973 120.300 -0.378 0.000 2.364 7 Y HA 0.468 5.017 4.550 -0.001 0.000 0.340 7 Y C -0.636 174.692 175.900 -0.953 0.000 0.975 7 Y CA -0.582 57.163 58.100 -0.592 0.000 1.089 7 Y CB 1.324 39.401 38.460 -0.638 0.000 1.192 7 Y HN 0.392 nan 8.280 nan 0.000 0.454 8 F N 3.768 123.444 119.950 -0.457 0.000 2.467 8 F HA 0.570 5.096 4.527 -0.002 0.000 0.336 8 F C -1.122 174.306 175.800 -0.620 0.000 1.123 8 F CA -1.015 56.777 58.000 -0.346 0.000 0.964 8 F CB 1.001 39.931 39.000 -0.117 0.000 1.136 8 F HN 0.213 nan 8.300 nan 0.000 0.447 9 F N 0.964 120.992 119.950 0.131 0.000 2.518 9 F HA 0.609 5.135 4.527 -0.001 0.000 0.323 9 F C -0.089 175.779 175.800 0.113 0.000 1.129 9 F CA -0.835 57.174 58.000 0.015 0.000 0.920 9 F CB 2.270 41.349 39.000 0.132 0.000 1.160 9 F HN 0.222 nan 8.300 nan 0.000 0.440 10 T N 1.439 116.061 114.554 0.114 0.000 2.841 10 T HA 0.497 4.846 4.350 -0.001 0.000 0.285 10 T C -0.921 173.914 174.700 0.224 0.000 0.991 10 T CA -0.825 61.385 62.100 0.183 0.000 0.966 10 T CB 1.690 70.611 68.868 0.089 0.000 0.962 10 T HN 0.504 nan 8.240 nan 0.000 0.438 11 S N 2.398 118.329 115.700 0.385 0.000 2.594 11 S HA 0.697 5.166 4.470 -0.001 0.000 0.296 11 S C -1.075 173.699 174.600 0.289 0.000 1.124 11 S CA -0.535 57.924 58.200 0.433 0.000 1.011 11 S CB 0.650 64.253 63.200 0.672 0.000 1.016 11 S HN 0.491 nan 8.310 nan 0.000 0.485 12 V N 4.876 124.925 119.914 0.226 0.000 2.443 12 V HA 0.476 4.596 4.120 -0.001 0.000 0.293 12 V C 0.229 176.409 176.094 0.143 0.000 1.021 12 V CA -0.908 61.489 62.300 0.162 0.000 0.848 12 V CB 1.503 33.391 31.823 0.108 0.000 0.998 12 V HN 0.981 nan 8.190 nan 0.000 0.424 13 S N 5.124 120.910 115.700 0.143 0.000 2.564 13 S HA 0.497 4.966 4.470 -0.001 0.000 0.278 13 S C 0.044 174.690 174.600 0.077 0.000 1.333 13 S CA -0.574 57.698 58.200 0.120 0.000 1.048 13 S CB 0.573 63.861 63.200 0.145 0.000 0.900 13 S HN 0.736 nan 8.310 nan 0.000 0.505 14 R N 1.770 122.310 120.500 0.066 0.000 2.585 14 R HA 0.312 4.651 4.340 -0.001 0.000 0.278 14 R C -3.045 173.278 176.300 0.038 0.000 1.663 14 R CA -1.729 54.397 56.100 0.043 0.000 1.592 14 R CB 0.724 31.050 30.300 0.043 0.000 1.200 14 R HN 0.446 nan 8.270 nan 0.000 0.611 15 P HA -0.068 nan 4.420 nan 0.000 0.261 15 P C 0.924 178.240 177.300 0.026 0.000 1.173 15 P CA 1.194 64.315 63.100 0.035 0.000 0.760 15 P CB 0.678 32.398 31.700 0.034 0.000 0.783 16 G N 3.274 112.090 108.800 0.026 0.000 2.175 16 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.265 16 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.265 16 G C 0.432 175.343 174.900 0.019 0.000 0.979 16 G CA -0.064 45.048 45.100 0.020 0.000 0.663 16 G HN 0.625 nan 8.290 nan 0.000 0.533 17 R N -0.350 120.163 120.500 0.022 0.000 2.734 17 R HA 0.504 4.843 4.340 -0.001 0.000 0.395 17 R C 0.985 177.301 176.300 0.027 0.000 1.096 17 R CA 0.108 56.220 56.100 0.021 0.000 1.071 17 R CB 0.559 30.871 30.300 0.019 0.000 1.348 17 R HN 1.479 nan 8.270 nan 0.000 0.600 18 G N 1.146 109.963 108.800 0.028 0.000 2.725 18 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 18 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 18 G C -0.508 174.417 174.900 0.042 0.000 1.357 18 G CA -0.871 44.248 45.100 0.032 0.000 0.866 18 G HN 0.204 nan 8.290 nan 0.000 0.548 19 E N 0.729 120.958 120.200 0.048 0.000 2.409 19 E HA 0.343 4.693 4.350 -0.001 0.000 0.257 19 E C -1.949 174.701 176.600 0.082 0.000 1.150 19 E CA -0.936 55.500 56.400 0.060 0.000 0.942 19 E CB -0.042 29.693 29.700 0.057 0.000 0.979 19 E HN 0.322 nan 8.360 nan 0.000 0.447 20 P HA 0.086 nan 4.420 nan 0.000 0.272 20 P C -0.165 177.238 177.300 0.171 0.000 1.223 20 P CA -0.030 63.152 63.100 0.137 0.000 0.784 20 P CB 0.523 32.322 31.700 0.166 0.000 0.923 21 R N 2.209 122.810 120.500 0.168 0.000 2.347 21 R HA 0.310 4.649 4.340 -0.001 0.000 0.304 21 R C -1.047 175.424 176.300 0.285 0.000 1.072 21 R CA -0.253 55.957 56.100 0.184 0.000 0.980 21 R CB -0.134 30.234 30.300 0.114 0.000 0.986 21 R HN 0.426 nan 8.270 nan 0.000 0.448 22 F N 6.051 126.093 119.950 0.153 0.000 2.467 22 F HA 0.507 5.034 4.527 -0.001 0.000 0.336 22 F C -0.919 175.012 175.800 0.218 0.000 1.123 22 F CA -0.822 57.297 58.000 0.198 0.000 0.964 22 F CB 0.949 40.075 39.000 0.209 0.000 1.136 22 F HN 0.314 nan 8.300 nan 0.000 0.447 23 I N 5.650 125.962 120.570 -0.430 0.000 2.499 23 I HA 0.647 4.816 4.170 -0.001 0.000 0.288 23 I C -0.884 174.926 176.117 -0.511 0.000 1.048 23 I CA -0.939 60.172 61.300 -0.315 0.000 1.062 23 I CB 1.856 39.777 38.000 -0.132 0.000 1.238 23 I HN 0.744 nan 8.210 nan 0.000 0.426 24 A N 6.280 128.913 122.820 -0.311 0.000 2.355 24 A HA 0.906 5.225 4.320 -0.001 0.000 0.317 24 A C -0.796 176.684 177.584 -0.174 0.000 1.094 24 A CA -0.563 51.294 52.037 -0.301 0.000 0.764 24 A CB 1.827 20.761 19.000 -0.110 0.000 1.230 24 A HN 0.587 nan 8.150 nan 0.000 0.448 25 V N -0.604 119.192 119.914 -0.195 0.000 2.925 25 V HA 0.980 5.100 4.120 -0.001 0.000 0.311 25 V C 0.037 176.088 176.094 -0.071 0.000 1.104 25 V CA -0.144 62.087 62.300 -0.114 0.000 0.954 25 V CB 1.484 33.294 31.823 -0.021 0.000 1.022 25 V HN 1.503 nan 8.190 nan 0.000 0.427 26 G N 1.691 110.307 108.800 -0.306 0.000 2.452 26 G HA2 0.717 4.676 3.960 -0.001 0.000 0.324 26 G HA3 0.717 4.676 3.960 -0.001 0.000 0.324 26 G C -1.943 172.812 174.900 -0.241 0.000 1.214 26 G CA -0.701 44.093 45.100 -0.510 0.000 0.947 26 G HN 0.711 nan 8.290 nan 0.000 0.478 27 Y N 0.378 120.804 120.300 0.209 0.000 2.462 27 Y HA 0.488 5.038 4.550 -0.001 0.000 0.346 27 Y C -0.125 176.007 175.900 0.386 0.000 0.976 27 Y CA -0.825 57.526 58.100 0.418 0.000 1.044 27 Y CB 2.975 41.642 38.460 0.345 0.000 1.230 27 Y HN 0.360 nan 8.280 nan 0.000 0.455 28 V N 4.437 124.625 119.914 0.457 0.000 2.347 28 V HA 0.262 4.381 4.120 -0.001 0.000 0.280 28 V C -0.203 176.081 176.094 0.317 0.000 1.021 28 V CA -0.663 61.777 62.300 0.233 0.000 0.847 28 V CB 0.727 32.548 31.823 -0.003 0.000 0.990 28 V HN 0.983 nan 8.190 nan 0.000 0.444 29 D N 3.420 123.984 120.400 0.273 0.000 3.771 29 D HA -0.236 4.403 4.640 -0.001 0.000 0.145 29 D C 0.563 177.049 176.300 0.310 0.000 0.892 29 D CA 1.759 55.911 54.000 0.255 0.000 1.080 29 D CB -0.339 40.632 40.800 0.286 0.000 0.498 29 D HN 0.695 nan 8.370 nan 0.000 0.499 30 D N 0.634 121.242 120.400 0.348 0.000 2.358 30 D HA 0.136 4.775 4.640 -0.001 0.000 0.224 30 D C -0.249 176.492 176.300 0.736 0.000 1.123 30 D CA 0.451 54.715 54.000 0.439 0.000 0.833 30 D CB 0.147 41.067 40.800 0.201 0.000 0.946 30 D HN 0.062 nan 8.370 nan 0.000 0.505 31 T N 0.940 115.902 114.554 0.681 0.000 2.770 31 T HA 0.174 4.523 4.350 -0.001 0.000 0.283 31 T C 0.076 175.017 174.700 0.402 0.000 0.988 31 T CA -0.551 61.874 62.100 0.543 0.000 0.957 31 T CB 2.416 71.567 68.868 0.471 0.000 0.930 31 T HN -0.033 nan 8.240 nan 0.000 0.443 32 Q N 2.347 122.177 119.800 0.050 0.000 2.352 32 Q HA 0.307 4.646 4.340 -0.001 0.000 0.260 32 Q C -0.203 175.769 176.000 -0.046 0.000 0.976 32 Q CA -0.124 55.425 55.803 -0.424 0.000 0.881 32 Q CB 0.349 28.684 28.738 -0.673 0.000 1.235 32 Q HN 0.819 nan 8.270 nan 0.000 0.419 33 F N 1.810 121.582 119.950 -0.298 0.000 2.876 33 F HA 0.306 4.832 4.527 -0.001 0.000 0.344 33 F C -0.630 175.039 175.800 -0.218 0.000 1.029 33 F CA -0.336 57.457 58.000 -0.346 0.000 1.154 33 F CB 0.246 38.967 39.000 -0.465 0.000 1.040 33 F HN 0.200 nan 8.300 nan 0.000 0.576 34 V N 0.612 120.079 119.914 -0.744 0.000 3.114 34 V HA 0.939 5.058 4.120 -0.001 0.000 0.308 34 V C -1.101 174.827 176.094 -0.277 0.000 1.168 34 V CA -1.122 60.941 62.300 -0.395 0.000 1.015 34 V CB 2.009 33.611 31.823 -0.367 0.000 1.050 34 V HN 0.620 nan 8.190 nan 0.000 0.433 35 R N 1.592 122.028 120.500 -0.106 0.000 2.680 35 R HA 0.824 5.163 4.340 -0.001 0.000 0.269 35 R C -2.051 174.290 176.300 0.069 0.000 1.026 35 R CA -0.568 55.495 56.100 -0.062 0.000 0.889 35 R CB 1.567 31.800 30.300 -0.110 0.000 1.241 35 R HN 1.016 nan 8.270 nan 0.000 0.463 36 F N 1.567 121.479 119.950 -0.064 0.000 2.547 36 F HA 0.540 5.066 4.527 -0.002 0.000 0.316 36 F C -1.536 174.254 175.800 -0.018 0.000 1.121 36 F CA -0.601 57.398 58.000 -0.002 0.000 0.911 36 F CB 2.321 41.372 39.000 0.085 0.000 1.179 36 F HN 0.748 nan 8.300 nan 0.000 0.443 37 D N 2.866 122.904 120.400 -0.603 0.000 2.620 37 D HA 0.174 4.813 4.640 -0.001 0.000 0.252 37 D C 0.462 176.464 176.300 -0.496 0.000 1.207 37 D CA -0.149 53.645 54.000 -0.343 0.000 0.884 37 D CB 1.993 42.662 40.800 -0.218 0.000 1.262 37 D HN 0.513 nan 8.370 nan 0.000 0.552 38 S N 2.420 118.049 115.700 -0.119 0.000 2.469 38 S HA -0.138 4.331 4.470 -0.001 0.000 0.238 38 S C 0.799 175.382 174.600 -0.028 0.000 0.998 38 S CA 0.731 58.954 58.200 0.039 0.000 0.957 38 S CB 0.088 63.492 63.200 0.341 0.000 0.764 38 S HN 0.378 nan 8.310 nan 0.000 0.514 39 D N 1.637 122.001 120.400 -0.060 0.000 2.349 39 D HA 0.456 5.095 4.640 -0.001 0.000 0.214 39 D C 0.724 176.974 176.300 -0.084 0.000 1.063 39 D CA 0.349 54.322 54.000 -0.045 0.000 0.847 39 D CB 0.345 41.132 40.800 -0.022 0.000 0.933 39 D HN 0.578 nan 8.370 nan 0.000 0.513 40 A N 0.306 123.035 122.820 -0.151 0.000 2.332 40 A HA 0.584 4.903 4.320 -0.001 0.000 0.258 40 A C 1.445 178.954 177.584 -0.126 0.000 1.087 40 A CA 0.211 52.157 52.037 -0.152 0.000 0.802 40 A CB 0.763 19.636 19.000 -0.212 0.000 1.042 40 A HN 0.113 nan 8.150 nan 0.000 0.489 41 A N 0.479 123.241 122.820 -0.097 0.000 2.016 41 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 41 A C 2.356 179.902 177.584 -0.065 0.000 1.162 41 A CA 1.885 53.882 52.037 -0.067 0.000 0.662 41 A CB -0.940 18.028 19.000 -0.053 0.000 0.812 41 A HN 1.565 nan 8.150 nan 0.000 0.450 42 S N -1.618 114.029 115.700 -0.089 0.000 2.368 42 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 42 S C 1.017 175.598 174.600 -0.031 0.000 1.029 42 S CA 1.320 59.479 58.200 -0.068 0.000 0.988 42 S CB -0.289 62.855 63.200 -0.093 0.000 0.838 42 S HN 0.527 nan 8.310 nan 0.000 0.462 43 Q N 0.051 119.813 119.800 -0.064 0.000 2.503 43 Q HA -0.109 4.230 4.340 -0.001 0.000 0.267 43 Q C -0.818 175.339 176.000 0.261 0.000 1.030 43 Q CA 0.940 56.784 55.803 0.069 0.000 1.041 43 Q CB -1.322 27.481 28.738 0.108 0.000 1.406 43 Q HN 0.658 nan 8.270 nan 0.000 0.524 44 R N -0.271 120.328 120.500 0.164 0.000 2.803 44 R HA 0.551 4.890 4.340 -0.001 0.000 0.276 44 R C 0.384 176.883 176.300 0.332 0.000 0.978 44 R CA -1.314 54.932 56.100 0.243 0.000 0.939 44 R CB 0.764 31.120 30.300 0.093 0.000 1.179 44 R HN 0.145 nan 8.270 nan 0.000 0.472 45 M N 1.581 121.427 119.600 0.409 0.000 2.249 45 M HA 0.030 4.509 4.480 -0.001 0.000 0.340 45 M C -0.461 175.968 176.300 0.215 0.000 1.166 45 M CA 1.320 56.849 55.300 0.382 0.000 1.115 45 M CB 0.310 33.122 32.600 0.352 0.000 1.606 45 M HN 0.413 nan 8.290 nan 0.000 0.448 46 E N 5.697 125.952 120.200 0.092 0.000 2.317 46 E HA 0.534 4.883 4.350 -0.001 0.000 0.270 46 E C -2.593 173.924 176.600 -0.140 0.000 0.885 46 E CA -2.119 54.160 56.400 -0.201 0.000 0.760 46 E CB 1.592 31.177 29.700 -0.190 0.000 1.227 46 E HN 0.458 nan 8.360 nan 0.000 0.434 47 P HA 0.210 nan 4.420 nan 0.000 0.278 47 P C -0.296 176.916 177.300 -0.147 0.000 1.238 47 P CA -0.405 62.645 63.100 -0.083 0.000 0.794 47 P CB 0.971 32.579 31.700 -0.153 0.000 0.955 48 R N 0.307 120.711 120.500 -0.161 0.000 2.527 48 R HA 0.506 4.845 4.340 -0.001 0.000 0.402 48 R C -0.225 175.951 176.300 -0.208 0.000 0.933 48 R CA -0.296 55.697 56.100 -0.179 0.000 1.171 48 R CB 0.583 30.769 30.300 -0.189 0.000 1.612 48 R HN 0.559 nan 8.270 nan 0.000 0.546 49 A N 0.897 123.525 122.820 -0.320 0.000 2.455 49 A HA 0.643 4.962 4.320 -0.001 0.000 0.300 49 A C -2.288 175.007 177.584 -0.481 0.000 1.040 49 A CA -1.274 50.474 52.037 -0.481 0.000 0.697 49 A CB 2.027 20.443 19.000 -0.974 0.000 1.265 49 A HN -0.195 nan 8.150 nan 0.000 0.407 50 P HA -0.127 nan 4.420 nan 0.000 0.218 50 P C 1.263 178.524 177.300 -0.063 0.000 1.148 50 P CA 1.423 64.457 63.100 -0.109 0.000 0.822 50 P CB -0.023 31.683 31.700 0.009 0.000 0.784 51 W N -1.511 119.808 121.300 0.032 0.000 3.077 51 W HA 0.190 4.849 4.660 -0.001 0.000 0.245 51 W C 0.922 177.466 176.519 0.041 0.000 1.316 51 W CA -0.071 57.291 57.345 0.028 0.000 1.537 51 W CB -0.975 28.488 29.460 0.005 0.000 1.131 51 W HN -0.056 nan 8.180 nan 0.000 0.695 52 I N 1.032 121.411 120.570 -0.319 0.000 4.035 52 I HA 0.050 4.219 4.170 -0.001 0.000 0.321 52 I C 2.132 178.324 176.117 0.125 0.000 1.289 52 I CA 0.579 61.770 61.300 -0.182 0.000 1.236 52 I CB -0.025 37.703 38.000 -0.454 0.000 1.076 52 I HN -0.205 nan 8.210 nan 0.000 0.418 53 E N 0.173 120.425 120.200 0.087 0.000 2.160 53 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 53 E C 0.937 177.683 176.600 0.244 0.000 0.991 53 E CA 0.779 57.272 56.400 0.155 0.000 0.810 53 E CB 0.029 29.737 29.700 0.014 0.000 0.742 53 E HN 0.388 nan 8.360 nan 0.000 0.466 54 Q N 0.193 120.109 119.800 0.192 0.000 2.201 54 Q HA 0.019 4.359 4.340 -0.001 0.000 0.217 54 Q C 0.807 176.919 176.000 0.186 0.000 0.860 54 Q CA 0.188 56.101 55.803 0.183 0.000 0.984 54 Q CB 0.901 29.714 28.738 0.125 0.000 1.095 54 Q HN 0.149 nan 8.270 nan 0.000 0.477 55 E N 0.720 121.034 120.200 0.189 0.000 2.153 55 E HA -0.009 4.340 4.350 -0.001 0.000 0.194 55 E C 0.443 177.089 176.600 0.078 0.000 0.988 55 E CA 1.039 57.425 56.400 -0.023 0.000 0.811 55 E CB 0.123 29.463 29.700 -0.600 0.000 0.746 55 E HN 0.465 nan 8.360 nan 0.000 0.466 56 G N -1.526 107.420 108.800 0.244 0.000 2.515 56 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.686 56 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.686 56 G C -2.111 173.003 174.900 0.357 0.000 1.274 56 G CA -0.407 44.848 45.100 0.259 0.000 0.874 56 G HN -0.055 nan 8.290 nan 0.000 0.631 57 P HA -0.076 nan 4.420 nan 0.000 0.216 57 P C 1.366 178.801 177.300 0.226 0.000 1.153 57 P CA 1.763 65.031 63.100 0.279 0.000 0.848 57 P CB 0.229 32.036 31.700 0.177 0.000 0.787 58 E N -0.168 120.130 120.200 0.164 0.000 2.085 58 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 58 E C 2.197 178.838 176.600 0.068 0.000 0.994 58 E CA 1.270 57.736 56.400 0.110 0.000 0.801 58 E CB -1.431 28.331 29.700 0.103 0.000 0.743 58 E HN 0.233 nan 8.360 nan 0.000 0.453 59 Y N -0.877 119.374 120.300 -0.082 0.000 2.128 59 Y HA -0.231 4.319 4.550 -0.001 0.000 0.284 59 Y C 1.878 177.590 175.900 -0.313 0.000 1.154 59 Y CA 2.349 60.277 58.100 -0.287 0.000 1.149 59 Y CB -0.503 37.687 38.460 -0.450 0.000 0.976 59 Y HN 0.124 nan 8.280 nan 0.000 0.505 60 W N 0.523 121.925 121.300 0.170 0.000 2.409 60 W HA -0.121 4.538 4.660 -0.001 0.000 0.299 60 W C 2.116 178.624 176.519 -0.018 0.000 1.203 60 W CA 0.870 58.260 57.345 0.076 0.000 1.298 60 W CB -0.364 29.177 29.460 0.137 0.000 1.127 60 W HN 0.035 nan 8.180 nan 0.000 0.528 61 D N -0.405 120.114 120.400 0.199 0.000 2.117 61 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 61 D C 2.375 178.677 176.300 0.003 0.000 0.987 61 D CA 1.836 55.894 54.000 0.097 0.000 0.829 61 D CB -1.046 39.802 40.800 0.079 0.000 0.961 61 D HN 0.191 nan 8.370 nan 0.000 0.460 62 G N 0.767 109.521 108.800 -0.076 0.000 2.404 62 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.215 62 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.215 62 G C 1.496 176.274 174.900 -0.205 0.000 1.174 62 G CA 0.391 45.402 45.100 -0.148 0.000 0.780 62 G HN 0.133 nan 8.290 nan 0.000 0.537 63 E N 0.601 120.613 120.200 -0.313 0.000 2.110 63 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 63 E C 2.731 179.244 176.600 -0.144 0.000 0.988 63 E CA 1.263 57.488 56.400 -0.292 0.000 0.804 63 E CB -0.831 28.621 29.700 -0.412 0.000 0.745 63 E HN 0.312 nan 8.360 nan 0.000 0.458 64 T N 1.452 115.983 114.554 -0.037 0.000 2.684 64 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 64 T C 1.923 176.572 174.700 -0.084 0.000 1.036 64 T CA 1.576 63.676 62.100 0.001 0.000 1.148 64 T CB -0.143 68.785 68.868 0.099 0.000 0.863 64 T HN 0.182 nan 8.240 nan 0.000 0.436 65 R N 1.164 121.623 120.500 -0.068 0.000 2.083 65 R HA -0.123 4.217 4.340 -0.001 0.000 0.237 65 R C 2.246 178.482 176.300 -0.107 0.000 1.137 65 R CA 1.661 57.716 56.100 -0.076 0.000 0.951 65 R CB -0.123 30.142 30.300 -0.058 0.000 0.851 65 R HN 0.331 nan 8.270 nan 0.000 0.434 66 K N -0.149 120.179 120.400 -0.120 0.000 2.097 66 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 66 K C 2.005 178.545 176.600 -0.101 0.000 1.050 66 K CA 1.139 57.371 56.287 -0.092 0.000 0.938 66 K CB -0.130 32.305 32.500 -0.109 0.000 0.718 66 K HN 0.066 nan 8.250 nan 0.000 0.442 67 V N 1.774 121.538 119.914 -0.250 0.000 2.548 67 V HA -0.211 3.908 4.120 -0.001 0.000 0.249 67 V C 1.740 177.559 176.094 -0.458 0.000 1.055 67 V CA 1.665 63.752 62.300 -0.354 0.000 1.065 67 V CB -0.168 31.432 31.823 -0.371 0.000 0.681 67 V HN 0.241 nan 8.190 nan 0.000 0.462 68 K N 0.144 120.275 120.400 -0.447 0.000 2.057 68 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 68 K C 2.264 178.685 176.600 -0.299 0.000 1.049 68 K CA 1.454 57.507 56.287 -0.391 0.000 0.931 68 K CB -0.437 31.934 32.500 -0.214 0.000 0.714 68 K HN 0.537 nan 8.250 nan 0.000 0.440 69 A N 1.066 123.769 122.820 -0.194 0.000 1.940 69 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 69 A C 1.711 179.172 177.584 -0.204 0.000 1.176 69 A CA 1.655 53.598 52.037 -0.156 0.000 0.631 69 A CB -0.745 18.195 19.000 -0.101 0.000 0.814 69 A HN 0.286 nan 8.150 nan 0.000 0.446 70 H N -0.780 118.062 119.070 -0.380 0.000 2.353 70 H HA -0.083 4.472 4.556 -0.001 0.000 0.300 70 H C 2.630 177.480 175.328 -0.797 0.000 1.090 70 H CA 1.644 57.405 56.048 -0.478 0.000 1.327 70 H CB -0.270 29.211 29.762 -0.469 0.000 1.383 70 H HN 0.505 nan 8.280 nan 0.000 0.508 71 S N -0.282 114.775 115.700 -1.072 0.000 2.370 71 S HA -0.185 4.284 4.470 -0.001 0.000 0.226 71 S C 1.920 176.203 174.600 -0.529 0.000 1.033 71 S CA 1.195 58.546 58.200 -1.416 0.000 1.011 71 S CB 0.004 62.558 63.200 -1.077 0.000 0.852 71 S HN 0.372 nan 8.310 nan 0.000 0.457 72 Q N 0.276 119.880 119.800 -0.328 0.000 2.187 72 Q HA 0.030 4.369 4.340 -0.001 0.000 0.199 72 Q C 2.314 178.257 176.000 -0.094 0.000 0.957 72 Q CA 1.258 56.965 55.803 -0.159 0.000 0.857 72 Q CB -1.338 27.324 28.738 -0.128 0.000 0.929 72 Q HN 0.497 nan 8.270 nan 0.000 0.453 73 T N 0.436 114.933 114.554 -0.095 0.000 2.777 73 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 73 T C 1.569 176.340 174.700 0.118 0.000 1.040 73 T CA 1.046 63.148 62.100 0.003 0.000 1.141 73 T CB -0.205 68.665 68.868 0.005 0.000 0.868 73 T HN 0.458 nan 8.240 nan 0.000 0.444 74 H N 0.100 119.146 119.070 -0.039 0.000 2.457 74 H HA 0.051 4.606 4.556 -0.001 0.000 0.294 74 H C 2.670 178.023 175.328 0.041 0.000 1.064 74 H CA 0.820 56.912 56.048 0.073 0.000 1.330 74 H CB 0.168 30.051 29.762 0.202 0.000 1.395 74 H HN 0.173 nan 8.280 nan 0.000 0.541 75 R N 0.924 121.491 120.500 0.112 0.000 2.092 75 R HA -0.088 4.251 4.340 -0.001 0.000 0.231 75 R C 2.074 178.381 176.300 0.012 0.000 1.119 75 R CA 0.908 57.044 56.100 0.059 0.000 0.970 75 R CB 0.046 30.358 30.300 0.019 0.000 0.864 75 R HN 0.057 nan 8.270 nan 0.000 0.440 76 V N 1.298 121.203 119.914 -0.014 0.000 2.453 76 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 76 V C 1.546 177.578 176.094 -0.103 0.000 1.048 76 V CA 1.721 63.987 62.300 -0.056 0.000 1.049 76 V CB -0.366 31.422 31.823 -0.058 0.000 0.672 76 V HN 0.321 nan 8.190 nan 0.000 0.457 77 D N 0.459 120.803 120.400 -0.094 0.000 2.117 77 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 77 D C 2.156 178.323 176.300 -0.222 0.000 0.987 77 D CA 1.239 55.124 54.000 -0.191 0.000 0.829 77 D CB -0.222 40.466 40.800 -0.186 0.000 0.961 77 D HN 0.333 nan 8.370 nan 0.000 0.460 78 L N 0.565 121.729 121.223 -0.097 0.000 2.046 78 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 78 L C 2.597 179.409 176.870 -0.096 0.000 1.077 78 L CA 1.451 56.260 54.840 -0.051 0.000 0.747 78 L CB -0.676 41.427 42.059 0.074 0.000 0.896 78 L HN 0.086 nan 8.230 nan 0.000 0.432 79 G N -0.983 107.760 108.800 -0.096 0.000 2.418 79 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 79 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 79 G C 1.579 176.354 174.900 -0.209 0.000 1.158 79 G CA 1.240 46.274 45.100 -0.110 0.000 0.771 79 G HN 0.293 nan 8.290 nan 0.000 0.545 80 T N 1.384 115.753 114.554 -0.308 0.000 2.737 80 T HA -0.013 4.336 4.350 -0.001 0.000 0.265 80 T C 2.442 176.707 174.700 -0.726 0.000 1.038 80 T CA 0.876 62.659 62.100 -0.529 0.000 1.144 80 T CB -0.235 68.285 68.868 -0.579 0.000 0.866 80 T HN 0.131 nan 8.240 nan 0.000 0.434 81 L N 0.585 121.442 121.223 -0.608 0.000 2.046 81 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 81 L C 2.856 179.588 176.870 -0.229 0.000 1.077 81 L CA 1.291 55.794 54.840 -0.561 0.000 0.747 81 L CB -0.476 40.999 42.059 -0.972 0.000 0.896 81 L HN 0.166 nan 8.230 nan 0.000 0.432 82 R N 0.234 120.621 120.500 -0.188 0.000 2.105 82 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 82 R C 2.204 178.497 176.300 -0.011 0.000 1.135 82 R CA 1.521 57.596 56.100 -0.043 0.000 0.967 82 R CB -0.433 29.851 30.300 -0.028 0.000 0.861 82 R HN 0.394 nan 8.270 nan 0.000 0.442 83 G N -0.448 108.284 108.800 -0.113 0.000 2.402 83 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 83 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 83 G C 0.899 175.800 174.900 0.002 0.000 1.162 83 G CA 0.420 45.471 45.100 -0.082 0.000 0.777 83 G HN 0.283 nan 8.290 nan 0.000 0.539 84 Y N -0.073 120.130 120.300 -0.161 0.000 2.207 84 Y HA -0.039 4.511 4.550 -0.001 0.000 0.287 84 Y C 2.059 177.732 175.900 -0.379 0.000 1.156 84 Y CA 0.154 58.066 58.100 -0.313 0.000 1.182 84 Y CB -0.678 37.497 38.460 -0.474 0.000 0.979 84 Y HN 0.354 nan 8.280 nan 0.000 0.521 85 Y N -0.633 119.741 120.300 0.124 0.000 2.458 85 Y HA 0.139 4.689 4.550 -0.001 0.000 0.256 85 Y C 0.826 176.763 175.900 0.062 0.000 1.159 85 Y CA -0.173 57.986 58.100 0.098 0.000 1.261 85 Y CB -0.144 38.396 38.460 0.132 0.000 1.119 85 Y HN 0.012 nan 8.280 nan 0.000 0.524 86 N N 2.013 120.797 118.700 0.140 0.000 2.696 86 N HA -0.231 4.508 4.740 -0.001 0.000 0.256 86 N C -1.016 174.559 175.510 0.108 0.000 1.031 86 N CA 0.608 53.715 53.050 0.094 0.000 0.730 86 N CB -0.913 37.617 38.487 0.073 0.000 0.894 86 N HN 0.522 nan 8.380 nan 0.000 0.544 87 Q N -0.326 119.539 119.800 0.108 0.000 2.297 87 Q HA 0.497 4.836 4.340 -0.001 0.000 0.268 87 Q C 0.170 176.237 176.000 0.112 0.000 1.045 87 Q CA -0.742 55.131 55.803 0.117 0.000 0.861 87 Q CB 1.237 30.034 28.738 0.097 0.000 1.344 87 Q HN 0.535 nan 8.270 nan 0.000 0.452 88 S N -0.194 115.585 115.700 0.131 0.000 2.560 88 S HA -0.027 4.442 4.470 -0.001 0.000 0.284 88 S C 0.723 175.397 174.600 0.124 0.000 1.327 88 S CA -0.268 57.996 58.200 0.107 0.000 1.055 88 S CB 0.492 63.746 63.200 0.090 0.000 0.868 88 S HN 0.761 nan 8.310 nan 0.000 0.506 89 E N 1.523 121.774 120.200 0.084 0.000 2.482 89 E HA 0.067 4.416 4.350 -0.001 0.000 0.196 89 E C 1.449 178.092 176.600 0.072 0.000 1.047 89 E CA 0.643 57.090 56.400 0.078 0.000 0.869 89 E CB -0.241 29.489 29.700 0.051 0.000 0.836 89 E HN 0.777 nan 8.360 nan 0.000 0.520 90 A N 1.793 124.650 122.820 0.062 0.000 2.044 90 A HA 0.258 4.577 4.320 -0.001 0.000 0.213 90 A C 1.498 179.091 177.584 0.016 0.000 1.169 90 A CA 0.468 52.526 52.037 0.036 0.000 0.724 90 A CB -0.119 18.896 19.000 0.025 0.000 0.840 90 A HN 0.259 nan 8.150 nan 0.000 0.463 91 G N 0.001 108.809 108.800 0.012 0.000 2.467 91 G HA2 0.399 4.358 3.960 -0.001 0.000 0.257 91 G HA3 0.399 4.358 3.960 -0.001 0.000 0.257 91 G C 0.089 174.888 174.900 -0.168 0.000 1.227 91 G CA 0.462 45.501 45.100 -0.101 0.000 0.835 91 G HN 0.328 nan 8.290 nan 0.000 0.556 92 S N 0.798 116.363 115.700 -0.225 0.000 2.523 92 S HA 0.429 4.898 4.470 -0.001 0.000 0.275 92 S C -0.180 174.193 174.600 -0.379 0.000 1.281 92 S CA -0.479 57.616 58.200 -0.175 0.000 1.050 92 S CB 0.230 63.375 63.200 -0.093 0.000 0.937 92 S HN 0.634 nan 8.310 nan 0.000 0.492 93 H N 1.150 120.241 119.070 0.035 0.000 2.855 93 H HA 0.597 5.152 4.556 -0.001 0.000 0.363 93 H C -0.574 174.789 175.328 0.058 0.000 1.185 93 H CA -0.693 55.362 56.048 0.010 0.000 1.174 93 H CB 2.132 31.942 29.762 0.079 0.000 1.857 93 H HN 0.562 nan 8.280 nan 0.000 0.565 94 T N 1.593 116.247 114.554 0.167 0.000 2.879 94 T HA 0.401 4.750 4.350 -0.001 0.000 0.290 94 T C -0.962 173.886 174.700 0.246 0.000 0.993 94 T CA -0.684 61.514 62.100 0.162 0.000 0.975 94 T CB 1.048 69.962 68.868 0.077 0.000 0.981 94 T HN 0.193 nan 8.240 nan 0.000 0.439 95 V N 3.993 124.076 119.914 0.283 0.000 2.513 95 V HA 0.510 4.629 4.120 -0.001 0.000 0.299 95 V C -0.309 175.945 176.094 0.268 0.000 1.035 95 V CA -0.760 61.707 62.300 0.277 0.000 0.889 95 V CB 1.758 33.680 31.823 0.166 0.000 0.988 95 V HN 0.821 nan 8.190 nan 0.000 0.440 96 Q N 3.591 123.541 119.800 0.250 0.000 2.375 96 Q HA 0.680 5.019 4.340 -0.001 0.000 0.271 96 Q C -0.805 175.287 176.000 0.152 0.000 1.074 96 Q CA -0.744 55.204 55.803 0.242 0.000 0.808 96 Q CB 3.235 32.098 28.738 0.208 0.000 1.327 96 Q HN 0.645 nan 8.270 nan 0.000 0.441 97 R N 2.461 123.062 120.500 0.167 0.000 2.621 97 R HA 0.591 4.931 4.340 -0.001 0.000 0.284 97 R C -1.661 174.730 176.300 0.152 0.000 0.998 97 R CA -0.544 55.512 56.100 -0.075 0.000 0.895 97 R CB 1.658 31.835 30.300 -0.205 0.000 1.195 97 R HN 0.594 nan 8.270 nan 0.000 0.450 98 M N 5.229 124.854 119.600 0.042 0.000 2.386 98 M HA 0.366 4.845 4.480 -0.001 0.000 0.293 98 M C -2.057 174.338 176.300 0.158 0.000 1.120 98 M CA -0.639 54.657 55.300 -0.007 0.000 0.909 98 M CB 1.896 34.477 32.600 -0.033 0.000 1.661 98 M HN 0.742 nan 8.290 nan 0.000 0.452 99 Y N 1.457 121.890 120.300 0.223 0.000 2.638 99 Y HA 0.935 5.484 4.550 -0.002 0.000 0.335 99 Y C -0.585 175.482 175.900 0.278 0.000 1.155 99 Y CA -0.524 57.769 58.100 0.322 0.000 1.046 99 Y CB 1.053 39.770 38.460 0.428 0.000 1.303 99 Y HN 0.929 nan 8.280 nan 0.000 0.460 100 G N -0.688 108.300 108.800 0.312 0.000 2.317 100 G HA2 0.504 4.463 3.960 -0.001 0.000 0.293 100 G HA3 0.504 4.463 3.960 -0.001 0.000 0.293 100 G C -1.622 172.983 174.900 -0.492 0.000 1.287 100 G CA -0.391 44.767 45.100 0.097 0.000 0.850 100 G HN 1.711 nan 8.290 nan 0.000 0.515 101 c N -1.052 117.399 118.600 -0.248 0.000 3.173 101 c HA 0.904 5.473 4.570 -0.001 0.000 0.310 101 c C -1.479 172.583 174.090 -0.047 0.000 1.306 101 c CA -1.224 54.965 56.329 -0.232 0.000 1.426 101 c CB 1.650 44.146 42.510 -0.023 0.000 1.800 101 c HN 0.773 nan 8.230 nan 0.000 0.470 102 D N 0.823 121.179 120.400 -0.073 0.000 2.342 102 D HA 0.681 5.320 4.640 -0.001 0.000 0.243 102 D C -0.182 176.044 176.300 -0.123 0.000 1.019 102 D CA -0.146 53.832 54.000 -0.035 0.000 0.864 102 D CB 2.110 42.915 40.800 0.008 0.000 1.315 102 D HN 0.955 nan 8.370 nan 0.000 0.468 103 V N -1.673 118.210 119.914 -0.052 0.000 2.919 103 V HA 0.958 5.077 4.120 -0.001 0.000 0.316 103 V C 0.629 176.739 176.094 0.027 0.000 1.077 103 V CA -0.732 61.557 62.300 -0.018 0.000 0.977 103 V CB 1.489 33.312 31.823 0.001 0.000 1.039 103 V HN 0.509 nan 8.190 nan 0.000 0.441 104 G N 0.994 109.835 108.800 0.068 0.000 2.516 104 G HA2 0.369 4.328 3.960 -0.001 0.000 0.276 104 G HA3 0.369 4.328 3.960 -0.001 0.000 0.276 104 G C 0.825 175.842 174.900 0.194 0.000 1.390 104 G CA 0.181 45.331 45.100 0.083 0.000 1.050 104 G HN 0.948 nan 8.290 nan 0.000 0.519 105 S N 0.325 116.110 115.700 0.142 0.000 2.399 105 S HA -0.137 4.332 4.470 -0.001 0.000 0.231 105 S C 1.896 176.617 174.600 0.202 0.000 1.022 105 S CA 1.721 60.027 58.200 0.177 0.000 0.983 105 S CB -0.231 63.011 63.200 0.071 0.000 0.803 105 S HN 0.767 nan 8.310 nan 0.000 0.480 106 D N -1.190 119.297 120.400 0.146 0.000 2.349 106 D HA -0.101 4.538 4.640 -0.001 0.000 0.224 106 D C -0.239 176.197 176.300 0.227 0.000 1.029 106 D CA -0.001 54.047 54.000 0.080 0.000 0.879 106 D CB -0.512 40.318 40.800 0.051 0.000 0.906 106 D HN 0.394 nan 8.370 nan 0.000 0.528 107 W N 0.738 122.059 121.300 0.035 0.000 4.141 107 W HA -0.225 4.434 4.660 -0.002 0.000 0.336 107 W C -0.166 176.371 176.519 0.029 0.000 1.258 107 W CA -0.643 56.724 57.345 0.036 0.000 0.747 107 W CB -2.503 26.963 29.460 0.010 0.000 2.338 107 W HN 0.061 nan 8.180 nan 0.000 1.410 108 R N 0.189 120.823 120.500 0.223 0.000 2.486 108 R HA 0.390 4.729 4.340 -0.001 0.000 0.286 108 R C 0.317 176.708 176.300 0.152 0.000 0.999 108 R CA -1.243 54.957 56.100 0.167 0.000 0.993 108 R CB 0.532 30.910 30.300 0.130 0.000 1.084 108 R HN -0.142 nan 8.270 nan 0.000 0.487 109 F N 2.375 122.343 119.950 0.030 0.000 2.579 109 F HA -0.185 4.342 4.527 -0.001 0.000 0.397 109 F C 0.650 176.465 175.800 0.025 0.000 1.027 109 F CA 0.492 58.499 58.000 0.012 0.000 1.217 109 F CB 0.437 39.433 39.000 -0.007 0.000 0.986 109 F HN 0.408 nan 8.300 nan 0.000 0.551 110 L N 5.359 126.146 121.223 -0.726 0.000 2.519 110 L HA 0.426 4.765 4.340 -0.001 0.000 0.194 110 L C 0.404 176.814 176.870 -0.767 0.000 1.072 110 L CA 0.863 55.395 54.840 -0.514 0.000 0.845 110 L CB -0.181 41.731 42.059 -0.244 0.000 1.138 110 L HN 0.646 nan 8.230 nan 0.000 0.487 111 R N -1.916 118.013 120.500 -0.951 0.000 2.781 111 R HA 0.632 4.971 4.340 -0.001 0.000 0.269 111 R C -1.274 174.795 176.300 -0.385 0.000 1.025 111 R CA -0.330 55.458 56.100 -0.520 0.000 0.914 111 R CB 1.830 32.097 30.300 -0.055 0.000 1.236 111 R HN 0.193 nan 8.270 nan 0.000 0.465 112 G N 0.449 109.278 108.800 0.049 0.000 2.690 112 G HA2 0.687 4.647 3.960 -0.001 0.000 0.291 112 G HA3 0.687 4.647 3.960 -0.001 0.000 0.291 112 G C -1.983 172.980 174.900 0.104 0.000 1.403 112 G CA -0.528 44.569 45.100 -0.005 0.000 0.864 112 G HN 0.492 nan 8.290 nan 0.000 0.480 113 Y N -1.290 119.153 120.300 0.239 0.000 2.592 113 Y HA 0.777 5.326 4.550 -0.001 0.000 0.334 113 Y C -1.039 175.087 175.900 0.376 0.000 1.136 113 Y CA -1.447 56.796 58.100 0.239 0.000 1.042 113 Y CB 1.883 40.446 38.460 0.172 0.000 1.325 113 Y HN 0.754 nan 8.280 nan 0.000 0.457 114 H N 2.013 121.333 119.070 0.416 0.000 3.287 114 H HA 0.368 4.924 4.556 -0.001 0.000 0.329 114 H C -2.054 173.560 175.328 0.478 0.000 1.130 114 H CA -0.395 55.913 56.048 0.432 0.000 1.593 114 H CB 1.354 31.317 29.762 0.335 0.000 1.916 114 H HN 1.007 nan 8.280 nan 0.000 0.503 115 Q N 4.058 123.941 119.800 0.139 0.000 2.372 115 Q HA 0.375 4.714 4.340 -0.001 0.000 0.273 115 Q C -1.426 174.653 176.000 0.133 0.000 1.078 115 Q CA -0.943 55.012 55.803 0.254 0.000 0.806 115 Q CB 3.064 31.951 28.738 0.249 0.000 1.332 115 Q HN 0.409 nan 8.270 nan 0.000 0.435 116 Y N 0.048 120.507 120.300 0.266 0.000 2.549 116 Y HA 0.799 5.348 4.550 -0.001 0.000 0.339 116 Y C -0.364 175.701 175.900 0.275 0.000 1.053 116 Y CA -0.772 57.479 58.100 0.250 0.000 1.105 116 Y CB 2.330 40.950 38.460 0.266 0.000 1.258 116 Y HN 0.734 nan 8.280 nan 0.000 0.478 117 A N 1.590 124.653 122.820 0.405 0.000 2.515 117 A HA 0.628 4.947 4.320 -0.001 0.000 0.298 117 A C -2.492 175.300 177.584 0.346 0.000 1.059 117 A CA -0.595 51.653 52.037 0.351 0.000 0.698 117 A CB 1.110 20.255 19.000 0.243 0.000 1.289 117 A HN 0.594 nan 8.150 nan 0.000 0.404 118 Y N 1.393 121.785 120.300 0.154 0.000 2.364 118 Y HA 0.434 4.983 4.550 -0.001 0.000 0.340 118 Y C -0.151 175.770 175.900 0.034 0.000 0.975 118 Y CA -1.035 57.091 58.100 0.044 0.000 1.089 118 Y CB 1.113 39.548 38.460 -0.041 0.000 1.192 118 Y HN 0.877 nan 8.280 nan 0.000 0.454 119 D N 4.645 124.828 120.400 -0.361 0.000 2.704 119 D HA -0.185 4.454 4.640 -0.001 0.000 0.232 119 D C 1.156 177.390 176.300 -0.110 0.000 1.183 119 D CA 1.923 55.740 54.000 -0.305 0.000 0.647 119 D CB -1.039 39.462 40.800 -0.500 0.000 1.013 119 D HN 1.207 nan 8.370 nan 0.000 0.415 120 G N -0.085 108.710 108.800 -0.009 0.000 2.148 120 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.254 120 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.254 120 G C 0.243 175.174 174.900 0.051 0.000 0.981 120 G CA 1.074 46.189 45.100 0.026 0.000 0.670 120 G HN 0.814 nan 8.290 nan 0.000 0.528 121 K N -0.103 120.345 120.400 0.081 0.000 2.426 121 K HA 0.601 4.921 4.320 -0.001 0.000 0.251 121 K C -0.724 175.987 176.600 0.186 0.000 0.941 121 K CA -1.027 55.326 56.287 0.109 0.000 0.808 121 K CB 1.683 34.232 32.500 0.081 0.000 1.265 121 K HN -0.122 nan 8.250 nan 0.000 0.432 122 D N 1.870 122.374 120.400 0.173 0.000 2.571 122 D HA -0.087 4.552 4.640 -0.001 0.000 0.231 122 D C -0.366 176.103 176.300 0.282 0.000 1.133 122 D CA 0.747 54.876 54.000 0.215 0.000 0.862 122 D CB 0.380 41.274 40.800 0.157 0.000 1.179 122 D HN 0.637 nan 8.370 nan 0.000 0.474 123 Y N 2.445 122.868 120.300 0.204 0.000 2.808 123 Y HA 0.374 4.923 4.550 -0.001 0.000 0.244 123 Y C 0.123 176.115 175.900 0.153 0.000 1.033 123 Y CA -0.036 58.177 58.100 0.189 0.000 1.415 123 Y CB 0.707 39.295 38.460 0.213 0.000 1.420 123 Y HN 0.417 nan 8.280 nan 0.000 0.484 124 I N 0.860 121.633 120.570 0.338 0.000 2.827 124 I HA 0.680 4.849 4.170 -0.001 0.000 0.298 124 I C -1.835 174.594 176.117 0.519 0.000 1.235 124 I CA -0.997 60.470 61.300 0.279 0.000 1.021 124 I CB 2.074 40.158 38.000 0.140 0.000 1.259 124 I HN 0.224 nan 8.210 nan 0.000 0.427 125 A N 5.988 129.136 122.820 0.547 0.000 2.515 125 A HA 0.662 4.982 4.320 -0.001 0.000 0.298 125 A C -1.762 176.174 177.584 0.586 0.000 1.059 125 A CA -0.544 51.832 52.037 0.566 0.000 0.698 125 A CB 1.709 20.919 19.000 0.350 0.000 1.289 125 A HN 0.628 nan 8.150 nan 0.000 0.404 126 L N 1.344 122.824 121.223 0.429 0.000 2.380 126 L HA 0.362 4.702 4.340 -0.001 0.000 0.273 126 L C 0.407 177.276 176.870 -0.002 0.000 1.138 126 L CA 0.457 55.245 54.840 -0.086 0.000 0.832 126 L CB 0.209 42.193 42.059 -0.125 0.000 1.124 126 L HN 0.701 nan 8.230 nan 0.000 0.454 127 K N 3.368 123.701 120.400 -0.112 0.000 2.138 127 K HA 0.120 4.439 4.320 -0.001 0.000 0.251 127 K C 0.872 177.472 176.600 0.000 0.000 1.015 127 K CA -0.322 55.955 56.287 -0.017 0.000 0.917 127 K CB 0.649 33.136 32.500 -0.022 0.000 1.021 127 K HN 0.636 nan 8.250 nan 0.000 0.485 128 E N 1.032 121.257 120.200 0.041 0.000 2.209 128 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 128 E C 1.060 177.693 176.600 0.056 0.000 0.993 128 E CA 1.544 57.984 56.400 0.067 0.000 0.819 128 E CB 0.018 29.755 29.700 0.061 0.000 0.745 128 E HN 0.552 nan 8.360 nan 0.000 0.477 129 D N 0.217 120.627 120.400 0.017 0.000 2.312 129 D HA -0.148 4.491 4.640 -0.001 0.000 0.211 129 D C 0.942 177.230 176.300 -0.019 0.000 0.964 129 D CA 0.350 54.356 54.000 0.009 0.000 0.877 129 D CB -0.206 40.592 40.800 -0.004 0.000 0.924 129 D HN 0.201 nan 8.370 nan 0.000 0.515 130 L N -1.363 119.824 121.223 -0.061 0.000 4.291 130 L HA -0.283 4.057 4.340 -0.001 0.000 0.413 130 L C 0.914 177.679 176.870 -0.176 0.000 1.162 130 L CA 0.759 55.528 54.840 -0.117 0.000 0.961 130 L CB -1.446 40.588 42.059 -0.041 0.000 2.095 130 L HN 0.292 nan 8.230 nan 0.000 0.838 131 R N -1.377 119.013 120.500 -0.183 0.000 2.568 131 R HA 0.269 4.608 4.340 -0.001 0.000 0.254 131 R C 0.753 176.953 176.300 -0.167 0.000 0.925 131 R CA 0.763 56.780 56.100 -0.139 0.000 1.025 131 R CB 1.011 31.276 30.300 -0.059 0.000 1.428 131 R HN 0.395 nan 8.270 nan 0.000 0.573 132 S N -0.445 115.098 115.700 -0.262 0.000 2.704 132 S HA 0.654 5.123 4.470 -0.001 0.000 0.296 132 S C -1.419 172.951 174.600 -0.382 0.000 1.138 132 S CA -0.861 57.225 58.200 -0.189 0.000 0.875 132 S CB 1.495 64.690 63.200 -0.008 0.000 1.151 132 S HN 0.226 nan 8.310 nan 0.000 0.500 133 W N -0.144 121.221 121.300 0.108 0.000 2.844 133 W HA 0.609 5.268 4.660 -0.001 0.000 0.340 133 W C -0.702 175.861 176.519 0.072 0.000 1.093 133 W CA -0.547 56.873 57.345 0.125 0.000 1.212 133 W CB 2.214 31.763 29.460 0.148 0.000 1.422 133 W HN 0.592 nan 8.180 nan 0.000 0.515 134 T N 2.380 117.136 114.554 0.337 0.000 2.770 134 T HA 0.641 4.990 4.350 -0.001 0.000 0.283 134 T C -0.436 174.348 174.700 0.141 0.000 0.988 134 T CA -0.437 61.776 62.100 0.188 0.000 0.957 134 T CB 0.887 69.844 68.868 0.148 0.000 0.930 134 T HN 0.472 nan 8.240 nan 0.000 0.443 135 A N 2.207 125.042 122.820 0.025 0.000 2.271 135 A HA 0.735 5.054 4.320 -0.001 0.000 0.317 135 A C 1.349 178.873 177.584 -0.099 0.000 1.245 135 A CA -0.561 51.412 52.037 -0.107 0.000 0.857 135 A CB 0.491 19.366 19.000 -0.209 0.000 1.175 135 A HN 0.962 nan 8.150 nan 0.000 0.512 136 A N 2.506 125.256 122.820 -0.116 0.000 1.933 136 A HA 0.162 4.481 4.320 -0.001 0.000 0.218 136 A C 0.867 178.419 177.584 -0.054 0.000 1.175 136 A CA 2.152 54.162 52.037 -0.045 0.000 0.628 136 A CB -0.428 18.578 19.000 0.010 0.000 0.814 136 A HN 0.934 nan 8.150 nan 0.000 0.444 137 D N -5.025 115.301 120.400 -0.124 0.000 3.009 137 D HA 0.377 5.016 4.640 -0.001 0.000 0.318 137 D C 0.441 176.649 176.300 -0.153 0.000 1.273 137 D CA -0.519 53.432 54.000 -0.082 0.000 1.001 137 D CB -0.160 40.650 40.800 0.016 0.000 1.411 137 D HN -0.148 nan 8.370 nan 0.000 0.577 138 M N 0.061 119.586 119.600 -0.126 0.000 2.156 138 M HA 0.218 4.697 4.480 -0.001 0.000 0.264 138 M C 1.892 178.015 176.300 -0.296 0.000 1.067 138 M CA 2.015 57.212 55.300 -0.173 0.000 1.131 138 M CB -0.641 31.883 32.600 -0.128 0.000 1.368 138 M HN 0.596 nan 8.290 nan 0.000 0.416 139 A N -0.336 122.277 122.820 -0.345 0.000 1.883 139 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 139 A C 2.309 179.573 177.584 -0.534 0.000 1.186 139 A CA 2.080 53.799 52.037 -0.531 0.000 0.624 139 A CB -1.364 17.302 19.000 -0.556 0.000 0.822 139 A HN 0.543 nan 8.150 nan 0.000 0.444 140 A N -1.123 121.343 122.820 -0.590 0.000 1.972 140 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 140 A C 2.061 179.310 177.584 -0.557 0.000 1.169 140 A CA 1.511 53.037 52.037 -0.852 0.000 0.635 140 A CB -0.474 17.871 19.000 -1.092 0.000 0.810 140 A HN 0.563 nan 8.150 nan 0.000 0.446 141 Q N -0.310 119.227 119.800 -0.439 0.000 2.112 141 Q HA -0.185 4.154 4.340 -0.001 0.000 0.206 141 Q C 2.156 177.921 176.000 -0.392 0.000 0.987 141 Q CA 2.189 57.755 55.803 -0.395 0.000 0.858 141 Q CB -1.081 27.518 28.738 -0.230 0.000 0.905 141 Q HN 0.695 nan 8.270 nan 0.000 0.420 142 T N 0.878 115.203 114.554 -0.382 0.000 2.684 142 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 142 T C 1.979 176.460 174.700 -0.366 0.000 1.036 142 T CA 1.880 63.773 62.100 -0.345 0.000 1.148 142 T CB -0.406 68.119 68.868 -0.572 0.000 0.863 142 T HN 0.354 nan 8.240 nan 0.000 0.436 143 T N 1.691 115.960 114.554 -0.475 0.000 2.708 143 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 143 T C 1.934 176.154 174.700 -0.800 0.000 1.037 143 T CA 1.254 62.931 62.100 -0.706 0.000 1.146 143 T CB -0.217 68.198 68.868 -0.755 0.000 0.865 143 T HN 0.391 nan 8.240 nan 0.000 0.435 144 K N 0.315 120.330 120.400 -0.641 0.000 2.015 144 K HA -0.258 4.061 4.320 -0.001 0.000 0.220 144 K C 2.138 178.512 176.600 -0.376 0.000 1.055 144 K CA 2.150 58.114 56.287 -0.539 0.000 0.951 144 K CB -0.274 31.920 32.500 -0.510 0.000 0.725 144 K HN 0.559 nan 8.250 nan 0.000 0.449 145 H N -0.517 118.447 119.070 -0.176 0.000 2.423 145 H HA -0.069 4.487 4.556 -0.001 0.000 0.297 145 H C 2.123 177.402 175.328 -0.082 0.000 1.075 145 H CA 1.602 57.597 56.048 -0.089 0.000 1.342 145 H CB 0.098 29.806 29.762 -0.089 0.000 1.395 145 H HN 0.250 nan 8.280 nan 0.000 0.530 146 K N 0.254 120.620 120.400 -0.056 0.000 2.057 146 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 146 K C 1.326 177.972 176.600 0.078 0.000 1.049 146 K CA 1.414 57.672 56.287 -0.047 0.000 0.931 146 K CB -0.017 32.392 32.500 -0.152 0.000 0.714 146 K HN 0.285 nan 8.250 nan 0.000 0.440 147 W N 1.817 123.001 121.300 -0.194 0.000 2.476 147 W HA 0.016 4.675 4.660 -0.002 0.000 0.281 147 W C 1.768 178.279 176.519 -0.013 0.000 1.230 147 W CA 0.526 57.749 57.345 -0.203 0.000 1.287 147 W CB -0.539 28.588 29.460 -0.555 0.000 1.108 147 W HN 0.256 nan 8.180 nan 0.000 0.567 148 E N 0.058 120.401 120.200 0.240 0.000 2.077 148 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 148 E C 2.298 179.008 176.600 0.183 0.000 0.989 148 E CA 1.652 58.226 56.400 0.290 0.000 0.800 148 E CB -0.358 29.501 29.700 0.266 0.000 0.746 148 E HN 0.103 nan 8.360 nan 0.000 0.452 149 A N 0.943 123.810 122.820 0.079 0.000 2.016 149 A HA 0.094 4.414 4.320 -0.001 0.000 0.217 149 A C 2.182 179.625 177.584 -0.235 0.000 1.162 149 A CA 1.165 53.164 52.037 -0.062 0.000 0.662 149 A CB -0.148 18.835 19.000 -0.029 0.000 0.812 149 A HN 0.248 nan 8.150 nan 0.000 0.450 150 A N -1.627 121.142 122.820 -0.085 0.000 2.251 150 A HA 0.239 4.558 4.320 -0.001 0.000 0.209 150 A C 0.601 178.147 177.584 -0.063 0.000 1.187 150 A CA 0.352 52.331 52.037 -0.096 0.000 0.823 150 A CB -0.559 18.459 19.000 0.030 0.000 0.846 150 A HN 0.569 nan 8.150 nan 0.000 0.486 151 H N -1.775 117.353 119.070 0.096 0.000 2.713 151 H HA -0.135 4.420 4.556 -0.001 0.000 0.311 151 H C 1.216 176.579 175.328 0.058 0.000 1.175 151 H CA 0.648 56.747 56.048 0.085 0.000 1.143 151 H CB -2.265 27.525 29.762 0.045 0.000 1.434 151 H HN 0.263 nan 8.280 nan 0.000 0.418 152 V N -0.395 119.617 119.914 0.165 0.000 2.427 152 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 152 V C 2.589 178.732 176.094 0.081 0.000 1.051 152 V CA 1.983 64.279 62.300 -0.006 0.000 1.048 152 V CB -0.607 31.020 31.823 -0.328 0.000 0.666 152 V HN 0.718 nan 8.190 nan 0.000 0.456 153 A N 0.091 123.082 122.820 0.284 0.000 1.883 153 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 153 A C 2.114 179.691 177.584 -0.011 0.000 1.186 153 A CA 2.095 54.198 52.037 0.111 0.000 0.624 153 A CB -0.553 18.463 19.000 0.028 0.000 0.822 153 A HN 0.546 nan 8.150 nan 0.000 0.444 154 E N 0.096 120.309 120.200 0.022 0.000 2.118 154 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 154 E C 2.255 178.832 176.600 -0.038 0.000 0.992 154 E CA 1.797 58.183 56.400 -0.024 0.000 0.804 154 E CB -0.237 29.447 29.700 -0.027 0.000 0.741 154 E HN 0.799 nan 8.360 nan 0.000 0.458 155 Q N -0.236 119.544 119.800 -0.033 0.000 2.187 155 Q HA -0.006 4.333 4.340 -0.001 0.000 0.199 155 Q C 2.260 178.218 176.000 -0.070 0.000 0.957 155 Q CA 0.644 56.416 55.803 -0.052 0.000 0.857 155 Q CB -0.016 28.682 28.738 -0.066 0.000 0.929 155 Q HN 0.301 nan 8.270 nan 0.000 0.453 156 L N 0.572 121.728 121.223 -0.112 0.000 2.046 156 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 156 L C 2.711 179.560 176.870 -0.035 0.000 1.077 156 L CA 1.279 56.042 54.840 -0.127 0.000 0.747 156 L CB -0.392 41.526 42.059 -0.235 0.000 0.896 156 L HN 0.212 nan 8.230 nan 0.000 0.432 157 R N 0.288 120.746 120.500 -0.069 0.000 2.096 157 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 157 R C 2.296 178.533 176.300 -0.106 0.000 1.127 157 R CA 1.399 57.446 56.100 -0.089 0.000 0.968 157 R CB -0.179 30.058 30.300 -0.105 0.000 0.861 157 R HN 0.335 nan 8.270 nan 0.000 0.440 158 A N 0.024 122.804 122.820 -0.066 0.000 1.902 158 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 158 A C 2.002 179.571 177.584 -0.026 0.000 1.181 158 A CA 1.351 53.353 52.037 -0.058 0.000 0.623 158 A CB -0.846 18.136 19.000 -0.030 0.000 0.818 158 A HN 0.642 nan 8.150 nan 0.000 0.443 159 Y N 0.487 120.731 120.300 -0.093 0.000 2.163 159 Y HA -0.115 4.434 4.550 -0.001 0.000 0.288 159 Y C 1.893 177.776 175.900 -0.028 0.000 1.136 159 Y CA 1.806 59.869 58.100 -0.061 0.000 1.147 159 Y CB -0.334 38.066 38.460 -0.100 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.509 160 L N 0.132 121.260 121.223 -0.158 0.000 2.046 160 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 160 L C 2.070 178.827 176.870 -0.187 0.000 1.077 160 L CA 1.836 56.569 54.840 -0.178 0.000 0.747 160 L CB -0.463 41.628 42.059 0.053 0.000 0.896 160 L HN 0.288 nan 8.230 nan 0.000 0.432 161 E N -0.711 119.285 120.200 -0.340 0.000 2.478 161 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 161 E C 1.514 177.953 176.600 -0.267 0.000 1.045 161 E CA 0.413 56.487 56.400 -0.543 0.000 0.868 161 E CB 0.314 29.549 29.700 -0.776 0.000 0.885 161 E HN 0.528 nan 8.360 nan 0.000 0.505 162 G N 0.448 109.126 108.800 -0.202 0.000 2.560 162 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.212 162 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.212 162 G C 1.290 176.136 174.900 -0.091 0.000 2.038 162 G CA 0.247 45.277 45.100 -0.118 0.000 0.728 162 G HN -0.003 nan 8.290 nan 0.000 0.784 163 T N 0.560 115.078 114.554 -0.060 0.000 2.653 163 T HA -0.280 4.070 4.350 -0.001 0.000 0.268 163 T C 2.294 176.988 174.700 -0.010 0.000 1.035 163 T CA 1.812 63.953 62.100 0.069 0.000 1.154 163 T CB -0.678 68.291 68.868 0.169 0.000 0.862 163 T HN 0.384 nan 8.240 nan 0.000 0.441 164 c N 1.646 119.975 118.600 -0.452 0.000 2.413 164 c HA -0.081 4.488 4.570 -0.001 0.000 0.277 164 c C 2.935 176.997 174.090 -0.046 0.000 1.228 164 c CA 1.319 57.454 56.329 -0.323 0.000 1.731 164 c CB -1.294 40.877 42.510 -0.566 0.000 2.042 164 c HN 0.558 nan 8.230 nan 0.000 0.468 165 V N -0.489 119.394 119.914 -0.052 0.000 2.591 165 V HA -0.092 4.028 4.120 -0.001 0.000 0.249 165 V C 2.325 178.379 176.094 -0.066 0.000 1.053 165 V CA 2.359 64.652 62.300 -0.012 0.000 1.068 165 V CB -1.116 30.755 31.823 0.080 0.000 0.689 165 V HN 0.728 nan 8.190 nan 0.000 0.462 166 E N -0.110 120.050 120.200 -0.067 0.000 2.049 166 E HA -0.272 4.078 4.350 -0.001 0.000 0.198 166 E C 1.857 178.254 176.600 -0.339 0.000 1.007 166 E CA 2.465 58.763 56.400 -0.169 0.000 0.809 166 E CB -0.298 29.324 29.700 -0.131 0.000 0.749 166 E HN 0.788 nan 8.360 nan 0.000 0.450 167 W N 0.376 121.540 121.300 -0.227 0.000 2.476 167 W HA -0.039 4.620 4.660 -0.002 0.000 0.281 167 W C 2.156 178.241 176.519 -0.723 0.000 1.230 167 W CA 0.178 57.241 57.345 -0.470 0.000 1.287 167 W CB -0.458 28.781 29.460 -0.368 0.000 1.108 167 W HN 0.223 nan 8.180 nan 0.000 0.567 168 L N 1.426 122.527 121.223 -0.203 0.000 2.013 168 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 168 L C 2.243 178.873 176.870 -0.399 0.000 1.073 168 L CA 1.979 56.697 54.840 -0.204 0.000 0.753 168 L CB -0.926 41.059 42.059 -0.123 0.000 0.890 168 L HN -0.026 nan 8.230 nan 0.000 0.432 169 R N -0.892 119.360 120.500 -0.413 0.000 2.096 169 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 169 R C 2.438 178.525 176.300 -0.356 0.000 1.127 169 R CA 1.507 57.319 56.100 -0.479 0.000 0.968 169 R CB -0.415 29.778 30.300 -0.178 0.000 0.861 169 R HN 0.380 nan 8.270 nan 0.000 0.440 170 R N 0.009 120.269 120.500 -0.400 0.000 2.096 170 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 170 R C 1.671 177.866 176.300 -0.176 0.000 1.127 170 R CA 1.449 57.333 56.100 -0.360 0.000 0.968 170 R CB -0.117 29.786 30.300 -0.661 0.000 0.861 170 R HN 0.187 nan 8.270 nan 0.000 0.440 171 Y N 0.399 120.606 120.300 -0.155 0.000 2.220 171 Y HA -0.073 4.476 4.550 -0.002 0.000 0.291 171 Y C 1.992 177.587 175.900 -0.508 0.000 1.129 171 Y CA 0.663 58.623 58.100 -0.233 0.000 1.161 171 Y CB -0.573 37.738 38.460 -0.248 0.000 0.997 171 Y HN 0.018 nan 8.280 nan 0.000 0.522 172 L N -0.193 120.805 121.223 -0.376 0.000 2.083 172 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 172 L C 2.172 178.908 176.870 -0.223 0.000 1.083 172 L CA 1.524 56.074 54.840 -0.484 0.000 0.752 172 L CB -0.463 41.064 42.059 -0.886 0.000 0.899 172 L HN 0.232 nan 8.230 nan 0.000 0.433 173 E N -0.226 119.917 120.200 -0.095 0.000 2.046 173 E HA -0.158 4.191 4.350 -0.001 0.000 0.190 173 E C 1.949 178.529 176.600 -0.034 0.000 0.982 173 E CA 1.029 57.438 56.400 0.015 0.000 0.800 173 E CB -0.048 29.678 29.700 0.043 0.000 0.756 173 E HN 0.447 nan 8.360 nan 0.000 0.449 174 N N 0.308 118.987 118.700 -0.034 0.000 2.084 174 N HA -0.092 4.647 4.740 -0.001 0.000 0.190 174 N C 1.503 177.002 175.510 -0.019 0.000 1.030 174 N CA 1.460 54.538 53.050 0.047 0.000 0.849 174 N CB -0.394 38.220 38.487 0.212 0.000 1.012 174 N HN 0.174 nan 8.380 nan 0.000 0.423 175 G N 0.699 109.291 108.800 -0.346 0.000 3.609 175 G HA2 0.030 3.989 3.960 -0.001 0.000 0.280 175 G HA3 0.030 3.989 3.960 -0.001 0.000 0.280 175 G C 1.002 175.615 174.900 -0.478 0.000 1.155 175 G CA -0.282 44.423 45.100 -0.657 0.000 0.876 175 G HN 0.386 nan 8.290 nan 0.000 0.535 176 K N 0.161 120.417 120.400 -0.239 0.000 2.281 176 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 176 K C 1.460 178.008 176.600 -0.087 0.000 1.046 176 K CA 1.106 57.312 56.287 -0.134 0.000 0.938 176 K CB 0.033 32.514 32.500 -0.033 0.000 0.737 176 K HN 0.298 nan 8.250 nan 0.000 0.458 177 E N 0.700 120.854 120.200 -0.077 0.000 2.072 177 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 177 E C 1.707 178.275 176.600 -0.053 0.000 0.982 177 E CA 1.617 57.996 56.400 -0.034 0.000 0.803 177 E CB 0.017 29.718 29.700 0.001 0.000 0.755 177 E HN 0.430 nan 8.360 nan 0.000 0.453 178 T N 1.317 115.806 114.554 -0.108 0.000 2.814 178 T HA 0.029 4.378 4.350 -0.001 0.000 0.254 178 T C 2.034 176.623 174.700 -0.185 0.000 1.037 178 T CA 0.526 62.549 62.100 -0.128 0.000 1.143 178 T CB -0.039 68.805 68.868 -0.040 0.000 0.866 178 T HN 0.032 nan 8.240 nan 0.000 0.431 179 L N 0.638 121.716 121.223 -0.241 0.000 2.270 179 L HA 0.121 4.460 4.340 -0.001 0.000 0.210 179 L C 2.029 178.917 176.870 0.029 0.000 1.104 179 L CA 0.960 55.713 54.840 -0.145 0.000 0.804 179 L CB -0.307 41.533 42.059 -0.364 0.000 0.937 179 L HN 0.226 nan 8.230 nan 0.000 0.450 180 Q N 0.652 120.459 119.800 0.012 0.000 2.201 180 Q HA 0.116 4.455 4.340 -0.001 0.000 0.217 180 Q C 0.143 176.228 176.000 0.142 0.000 0.860 180 Q CA -0.222 55.656 55.803 0.126 0.000 0.984 180 Q CB 0.470 29.271 28.738 0.106 0.000 1.095 180 Q HN 0.425 nan 8.270 nan 0.000 0.477 181 R N 0.351 120.931 120.500 0.133 0.000 2.573 181 R HA 0.479 4.819 4.340 -0.001 0.000 0.272 181 R C -0.570 175.891 176.300 0.268 0.000 1.009 181 R CA -0.283 55.906 56.100 0.147 0.000 1.059 181 R CB 0.981 31.329 30.300 0.080 0.000 1.112 181 R HN -0.143 nan 8.270 nan 0.000 0.517 182 T N -0.668 114.037 114.554 0.251 0.000 2.841 182 T HA 0.299 4.648 4.350 -0.001 0.000 0.285 182 T C -1.022 173.854 174.700 0.293 0.000 0.991 182 T CA -1.067 61.235 62.100 0.337 0.000 0.966 182 T CB 1.590 70.619 68.868 0.269 0.000 0.962 182 T HN 0.508 nan 8.240 nan 0.000 0.438 183 D N 2.562 123.176 120.400 0.356 0.000 2.317 183 D HA 0.524 5.163 4.640 -0.001 0.000 0.234 183 D C 0.282 176.704 176.300 0.203 0.000 1.112 183 D CA -0.206 53.943 54.000 0.248 0.000 0.840 183 D CB 1.493 42.435 40.800 0.235 0.000 1.078 183 D HN 0.901 nan 8.370 nan 0.000 0.486 184 A N 4.229 127.125 122.820 0.126 0.000 2.462 184 A HA 0.405 4.725 4.320 -0.001 0.000 0.243 184 A C -2.101 175.476 177.584 -0.011 0.000 1.076 184 A CA -0.948 51.103 52.037 0.022 0.000 0.773 184 A CB -0.083 18.953 19.000 0.060 0.000 1.010 184 A HN 0.330 nan 8.150 nan 0.000 0.493 185 P HA 0.171 nan 4.420 nan 0.000 0.271 185 P C -0.995 176.354 177.300 0.082 0.000 1.216 185 P CA -0.000 63.124 63.100 0.041 0.000 0.771 185 P CB 0.486 32.087 31.700 -0.165 0.000 0.864 186 K N 1.696 122.190 120.400 0.156 0.000 2.285 186 K HA 0.368 4.687 4.320 -0.001 0.000 0.286 186 K C 0.593 177.320 176.600 0.212 0.000 1.072 186 K CA -0.379 55.995 56.287 0.145 0.000 0.913 186 K CB 0.349 32.927 32.500 0.130 0.000 1.067 186 K HN 0.468 nan 8.250 nan 0.000 0.479 187 T N 0.317 114.980 114.554 0.181 0.000 2.888 187 T HA 0.468 4.817 4.350 -0.001 0.000 0.284 187 T C -0.450 174.430 174.700 0.300 0.000 1.017 187 T CA -0.879 61.349 62.100 0.213 0.000 1.022 187 T CB 1.268 70.193 68.868 0.095 0.000 1.013 187 T HN 0.799 nan 8.240 nan 0.000 0.465 188 H N 0.801 120.000 119.070 0.215 0.000 3.014 188 H HA 0.527 5.083 4.556 -0.001 0.000 0.337 188 H C -1.936 173.605 175.328 0.354 0.000 1.320 188 H CA -1.319 54.862 56.048 0.222 0.000 1.128 188 H CB 1.334 31.187 29.762 0.151 0.000 1.862 188 H HN 0.649 nan 8.280 nan 0.000 0.536 189 M N 1.833 121.674 119.600 0.402 0.000 2.528 189 M HA 0.379 4.859 4.480 -0.001 0.000 0.321 189 M C -0.413 176.237 176.300 0.584 0.000 1.153 189 M CA -0.665 54.921 55.300 0.477 0.000 0.951 189 M CB 2.369 35.356 32.600 0.644 0.000 1.705 189 M HN 0.852 nan 8.290 nan 0.000 0.451 190 T N -1.909 112.883 114.554 0.398 0.000 2.924 190 T HA 0.505 4.854 4.350 -0.001 0.000 0.291 190 T C -1.054 173.595 174.700 -0.085 0.000 1.045 190 T CA -0.740 61.513 62.100 0.255 0.000 1.015 190 T CB 1.827 70.909 68.868 0.357 0.000 1.103 190 T HN 0.698 nan 8.240 nan 0.000 0.496 191 H N 0.966 119.791 119.070 -0.408 0.000 2.609 191 H HA 0.443 4.998 4.556 -0.002 0.000 0.344 191 H C -1.449 173.552 175.328 -0.544 0.000 1.040 191 H CA -0.378 55.325 56.048 -0.575 0.000 1.216 191 H CB 1.229 30.476 29.762 -0.858 0.000 1.529 191 H HN 0.855 nan 8.280 nan 0.000 0.519 192 H N 1.877 120.754 119.070 -0.322 0.000 2.667 192 H HA 0.447 5.002 4.556 -0.002 0.000 0.353 192 H C -0.525 174.675 175.328 -0.213 0.000 1.072 192 H CA -0.437 55.516 56.048 -0.159 0.000 1.214 192 H CB 1.838 31.513 29.762 -0.146 0.000 1.600 192 H HN 0.727 nan 8.280 nan 0.000 0.527 193 A N 2.986 125.816 122.820 0.017 0.000 2.410 193 A HA 0.217 4.536 4.320 -0.001 0.000 0.292 193 A C 0.938 178.485 177.584 -0.061 0.000 1.232 193 A CA -0.291 51.727 52.037 -0.031 0.000 0.893 193 A CB -0.163 18.845 19.000 0.013 0.000 1.131 193 A HN 0.687 nan 8.150 nan 0.000 0.530 194 V N 2.605 122.444 119.914 -0.125 0.000 2.591 194 V HA -0.047 4.072 4.120 -0.001 0.000 0.249 194 V C 1.434 177.446 176.094 -0.135 0.000 1.053 194 V CA 2.189 64.408 62.300 -0.136 0.000 1.068 194 V CB -0.698 31.017 31.823 -0.179 0.000 0.689 194 V HN 1.104 nan 8.190 nan 0.000 0.462 195 S N -1.137 114.468 115.700 -0.158 0.000 3.407 195 S HA 0.144 4.613 4.470 -0.001 0.000 0.315 195 S C 0.534 175.072 174.600 -0.103 0.000 1.211 195 S CA 0.125 58.235 58.200 -0.149 0.000 1.148 195 S CB 0.722 63.764 63.200 -0.262 0.000 1.511 195 S HN 0.274 nan 8.310 nan 0.000 0.604 196 D N 0.483 120.843 120.400 -0.068 0.000 2.346 196 D HA -0.001 4.639 4.640 -0.001 0.000 0.206 196 D C 0.981 177.314 176.300 0.054 0.000 1.001 196 D CA 1.413 55.422 54.000 0.014 0.000 0.871 196 D CB -0.485 40.353 40.800 0.063 0.000 0.943 196 D HN 0.883 nan 8.370 nan 0.000 0.518 197 H N -2.212 116.849 119.070 -0.015 0.000 3.078 197 H HA 0.522 5.077 4.556 -0.002 0.000 0.263 197 H C -0.268 175.038 175.328 -0.035 0.000 1.177 197 H CA -0.641 55.397 56.048 -0.017 0.000 1.128 197 H CB 0.263 30.017 29.762 -0.013 0.000 1.623 197 H HN -0.061 nan 8.280 nan 0.000 0.592 198 E N 0.427 120.423 120.200 -0.339 0.000 2.343 198 E HA 0.773 5.122 4.350 -0.001 0.000 0.270 198 E C -1.353 175.106 176.600 -0.236 0.000 0.895 198 E CA -1.267 54.967 56.400 -0.277 0.000 0.767 198 E CB 2.574 32.059 29.700 -0.359 0.000 1.248 198 E HN 0.388 nan 8.360 nan 0.000 0.440 199 A N 1.095 123.747 122.820 -0.281 0.000 2.572 199 A HA 0.603 4.922 4.320 -0.001 0.000 0.295 199 A C -1.000 176.303 177.584 -0.468 0.000 1.072 199 A CA -0.688 51.118 52.037 -0.385 0.000 0.691 199 A CB 1.908 20.593 19.000 -0.525 0.000 1.291 199 A HN 0.419 nan 8.150 nan 0.000 0.404 200 T N 2.157 116.443 114.554 -0.447 0.000 2.744 200 T HA 0.491 4.840 4.350 -0.001 0.000 0.291 200 T C -0.633 173.766 174.700 -0.501 0.000 0.957 200 T CA -0.005 61.849 62.100 -0.410 0.000 1.002 200 T CB 0.156 68.862 68.868 -0.269 0.000 0.919 200 T HN 0.334 nan 8.240 nan 0.000 0.468 201 L N 4.078 124.965 121.223 -0.559 0.000 2.265 201 L HA 0.490 4.829 4.340 -0.001 0.000 0.289 201 L C 0.408 177.164 176.870 -0.191 0.000 1.033 201 L CA -0.081 54.481 54.840 -0.463 0.000 0.814 201 L CB 0.870 42.523 42.059 -0.676 0.000 1.203 201 L HN 0.471 nan 8.230 nan 0.000 0.423 202 R N 2.927 123.434 120.500 0.012 0.000 2.437 202 R HA 0.514 4.853 4.340 -0.001 0.000 0.310 202 R C -1.285 175.133 176.300 0.197 0.000 0.955 202 R CA -0.454 55.673 56.100 0.045 0.000 0.851 202 R CB 1.356 31.468 30.300 -0.313 0.000 1.161 202 R HN 0.685 nan 8.270 nan 0.000 0.446 203 c N 6.411 125.162 118.600 0.251 0.000 2.273 203 c HA 0.541 5.110 4.570 -0.001 0.000 0.328 203 c C -1.059 173.017 174.090 -0.023 0.000 1.275 203 c CA -0.617 55.767 56.329 0.093 0.000 1.704 203 c CB -0.506 41.895 42.510 -0.181 0.000 2.326 203 c HN 0.898 nan 8.230 nan 0.000 0.517 204 W N 4.524 125.780 121.300 -0.075 0.000 2.478 204 W HA 0.615 5.274 4.660 -0.001 0.000 0.318 204 W C -0.023 176.519 176.519 0.037 0.000 1.062 204 W CA -0.352 56.967 57.345 -0.043 0.000 1.210 204 W CB 1.553 30.764 29.460 -0.416 0.000 1.325 204 W HN 0.916 nan 8.180 nan 0.000 0.496 205 A N 4.966 128.032 122.820 0.410 0.000 2.304 205 A HA 0.876 5.195 4.320 -0.001 0.000 0.314 205 A C -1.340 176.616 177.584 0.620 0.000 1.187 205 A CA -0.570 51.688 52.037 0.368 0.000 0.810 205 A CB 0.638 19.698 19.000 0.099 0.000 1.183 205 A HN 0.699 nan 8.150 nan 0.000 0.487 206 L N 1.215 122.752 121.223 0.523 0.000 2.354 206 L HA 0.580 4.919 4.340 -0.001 0.000 0.264 206 L C 0.913 177.967 176.870 0.306 0.000 1.008 206 L CA -0.787 54.298 54.840 0.408 0.000 0.819 206 L CB 2.037 44.275 42.059 0.299 0.000 1.339 206 L HN 0.884 nan 8.230 nan 0.000 0.420 207 S N 1.377 117.139 115.700 0.104 0.000 3.682 207 S HA -0.204 4.266 4.470 -0.001 0.000 0.354 207 S C -0.280 174.390 174.600 0.116 0.000 1.034 207 S CA 0.719 58.947 58.200 0.046 0.000 1.084 207 S CB -1.181 62.063 63.200 0.074 0.000 0.903 207 S HN 0.484 nan 8.310 nan 0.000 0.470 208 F N -0.582 119.454 119.950 0.143 0.000 2.450 208 F HA 0.854 5.381 4.527 -0.001 0.000 0.328 208 F C -0.471 175.553 175.800 0.374 0.000 1.068 208 F CA -1.416 56.644 58.000 0.099 0.000 1.007 208 F CB 0.631 39.508 39.000 -0.205 0.000 1.251 208 F HN 0.126 nan 8.300 nan 0.000 0.492 209 Y N 1.372 121.963 120.300 0.485 0.000 2.424 209 Y HA 0.475 5.024 4.550 -0.001 0.000 0.323 209 Y C -3.016 173.187 175.900 0.506 0.000 1.174 209 Y CA -2.241 56.159 58.100 0.501 0.000 1.060 209 Y CB 2.206 40.868 38.460 0.336 0.000 1.314 209 Y HN 0.438 nan 8.280 nan 0.000 0.439 210 P HA 0.295 nan 4.420 nan 0.000 0.297 210 P C -0.018 177.187 177.300 -0.159 0.000 1.303 210 P CA 0.496 63.140 63.100 -0.761 0.000 0.753 210 P CB 0.700 32.028 31.700 -0.620 0.000 1.281 211 A N -1.161 121.320 122.820 -0.566 0.000 1.972 211 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 211 A C 1.077 178.590 177.584 -0.119 0.000 1.169 211 A CA 1.222 52.861 52.037 -0.664 0.000 0.635 211 A CB -1.287 16.998 19.000 -1.192 0.000 0.810 211 A HN 0.574 nan 8.150 nan 0.000 0.446 212 E N -0.218 119.878 120.200 -0.173 0.000 2.480 212 E HA 0.372 4.721 4.350 -0.001 0.000 0.258 212 E C -0.512 176.020 176.600 -0.113 0.000 0.984 212 E CA 0.534 56.844 56.400 -0.151 0.000 0.930 212 E CB -0.007 29.572 29.700 -0.203 0.000 0.936 212 E HN 0.410 nan 8.360 nan 0.000 0.466 213 I N 2.764 123.269 120.570 -0.108 0.000 2.842 213 I HA 0.265 4.435 4.170 -0.001 0.000 0.296 213 I C -1.438 174.607 176.117 -0.119 0.000 1.538 213 I CA -0.344 60.873 61.300 -0.139 0.000 0.994 213 I CB 2.170 39.974 38.000 -0.327 0.000 1.372 213 I HN 0.468 nan 8.210 nan 0.000 0.478 214 T N 6.643 121.130 114.554 -0.111 0.000 2.841 214 T HA 0.565 4.914 4.350 -0.001 0.000 0.285 214 T C -0.817 173.832 174.700 -0.085 0.000 0.991 214 T CA -0.442 61.613 62.100 -0.075 0.000 0.966 214 T CB 1.260 70.109 68.868 -0.032 0.000 0.962 214 T HN 0.264 nan 8.240 nan 0.000 0.438 215 L N 4.246 125.421 121.223 -0.079 0.000 2.319 215 L HA 0.640 4.980 4.340 -0.001 0.000 0.281 215 L C 0.179 177.010 176.870 -0.066 0.000 1.005 215 L CA -0.779 54.000 54.840 -0.102 0.000 0.828 215 L CB 1.609 43.605 42.059 -0.105 0.000 1.227 215 L HN 0.775 nan 8.230 nan 0.000 0.415 216 T N -1.950 112.560 114.554 -0.073 0.000 2.886 216 T HA 0.512 4.861 4.350 -0.001 0.000 0.292 216 T C -1.101 173.572 174.700 -0.045 0.000 1.012 216 T CA -0.682 61.417 62.100 -0.001 0.000 0.982 216 T CB 1.416 70.311 68.868 0.044 0.000 1.018 216 T HN 0.356 nan 8.240 nan 0.000 0.451 217 W N 1.238 122.592 121.300 0.089 0.000 2.496 217 W HA 0.623 5.281 4.660 -0.002 0.000 0.327 217 W C 0.294 176.869 176.519 0.093 0.000 1.086 217 W CA -0.484 56.934 57.345 0.121 0.000 1.222 217 W CB 1.737 31.285 29.460 0.147 0.000 1.304 217 W HN 0.660 nan 8.180 nan 0.000 0.547 218 Q N 1.988 122.034 119.800 0.409 0.000 2.389 218 Q HA 0.427 4.766 4.340 -0.001 0.000 0.277 218 Q C -0.965 175.073 176.000 0.064 0.000 1.082 218 Q CA -1.265 54.649 55.803 0.185 0.000 0.810 218 Q CB 2.979 31.767 28.738 0.083 0.000 1.374 218 Q HN 0.364 nan 8.270 nan 0.000 0.422 219 R N 1.705 122.126 120.500 -0.133 0.000 2.360 219 R HA 0.183 4.523 4.340 -0.001 0.000 0.318 219 R C -0.874 175.308 176.300 -0.197 0.000 0.950 219 R CA -0.067 55.784 56.100 -0.414 0.000 0.837 219 R CB 0.535 30.448 30.300 -0.645 0.000 1.165 219 R HN 0.696 nan 8.270 nan 0.000 0.458 220 D N 3.123 123.436 120.400 -0.144 0.000 3.028 220 D HA -0.233 4.407 4.640 -0.001 0.000 0.211 220 D C 0.797 177.073 176.300 -0.041 0.000 1.136 220 D CA 2.214 56.172 54.000 -0.069 0.000 0.987 220 D CB -0.806 39.955 40.800 -0.066 0.000 1.128 220 D HN 0.988 nan 8.370 nan 0.000 0.406 221 G N -1.199 107.578 108.800 -0.038 0.000 2.428 221 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.199 221 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.199 221 G C -0.231 174.654 174.900 -0.024 0.000 1.005 221 G CA -0.036 45.049 45.100 -0.026 0.000 0.671 221 G HN 0.265 nan 8.290 nan 0.000 0.485 222 E N 2.621 122.803 120.200 -0.029 0.000 2.220 222 E HA 0.211 4.560 4.350 -0.001 0.000 0.272 222 E C -0.334 176.268 176.600 0.004 0.000 1.099 222 E CA -0.236 56.154 56.400 -0.017 0.000 0.907 222 E CB 0.581 30.268 29.700 -0.022 0.000 1.022 222 E HN 0.366 nan 8.360 nan 0.000 0.428 223 D N 2.867 123.275 120.400 0.014 0.000 2.586 223 D HA -0.101 4.539 4.640 -0.001 0.000 0.234 223 D C 0.538 176.875 176.300 0.062 0.000 1.132 223 D CA 0.672 54.698 54.000 0.043 0.000 0.860 223 D CB 0.647 41.464 40.800 0.027 0.000 1.159 223 D HN 0.264 nan 8.370 nan 0.000 0.490 224 Q N 1.678 121.547 119.800 0.114 0.000 2.217 224 Q HA 0.015 4.354 4.340 -0.001 0.000 0.226 224 Q C 1.477 177.546 176.000 0.114 0.000 0.875 224 Q CA -0.016 55.859 55.803 0.119 0.000 0.974 224 Q CB 0.218 29.063 28.738 0.180 0.000 1.079 224 Q HN 0.559 nan 8.270 nan 0.000 0.463 225 T N -1.711 112.898 114.554 0.091 0.000 2.737 225 T HA -0.218 4.131 4.350 -0.001 0.000 0.269 225 T C 1.649 176.381 174.700 0.053 0.000 1.040 225 T CA 1.123 63.268 62.100 0.075 0.000 1.142 225 T CB 0.033 68.930 68.868 0.048 0.000 0.861 225 T HN 0.296 nan 8.240 nan 0.000 0.456 226 Q N 0.846 120.670 119.800 0.041 0.000 2.224 226 Q HA -0.049 4.290 4.340 -0.001 0.000 0.203 226 Q C 1.200 177.216 176.000 0.026 0.000 0.970 226 Q CA 1.070 56.889 55.803 0.027 0.000 0.865 226 Q CB -0.038 28.712 28.738 0.020 0.000 0.922 226 Q HN 0.674 nan 8.270 nan 0.000 0.445 227 D N 0.498 120.919 120.400 0.036 0.000 2.368 227 D HA 0.070 4.709 4.640 -0.001 0.000 0.218 227 D C -0.308 176.003 176.300 0.018 0.000 1.112 227 D CA 0.213 54.226 54.000 0.021 0.000 0.834 227 D CB 0.749 41.562 40.800 0.022 0.000 0.953 227 D HN -0.009 nan 8.370 nan 0.000 0.505 228 T N 1.152 115.738 114.554 0.053 0.000 2.743 228 T HA 0.115 4.464 4.350 -0.001 0.000 0.292 228 T C 0.054 174.795 174.700 0.068 0.000 0.972 228 T CA -0.418 61.735 62.100 0.089 0.000 0.967 228 T CB 2.148 71.126 68.868 0.183 0.000 0.926 228 T HN -0.017 nan 8.240 nan 0.000 0.459 229 E N 3.393 123.639 120.200 0.077 0.000 2.180 229 E HA 0.304 4.653 4.350 -0.001 0.000 0.283 229 E C -1.135 175.479 176.600 0.023 0.000 1.061 229 E CA -0.595 55.841 56.400 0.060 0.000 0.861 229 E CB 0.439 30.211 29.700 0.120 0.000 1.056 229 E HN 0.299 nan 8.360 nan 0.000 0.407 230 L N 6.546 127.705 121.223 -0.108 0.000 2.349 230 L HA 0.297 4.636 4.340 -0.001 0.000 0.278 230 L C -0.805 175.840 176.870 -0.375 0.000 0.996 230 L CA -0.864 53.849 54.840 -0.211 0.000 0.825 230 L CB 1.577 43.580 42.059 -0.094 0.000 1.243 230 L HN 0.373 nan 8.230 nan 0.000 0.412 231 V N 1.563 121.071 119.914 -0.677 0.000 2.785 231 V HA 0.513 4.633 4.120 -0.001 0.000 0.300 231 V C 0.345 176.232 176.094 -0.345 0.000 1.062 231 V CA -0.786 61.148 62.300 -0.610 0.000 1.029 231 V CB 0.891 32.138 31.823 -0.961 0.000 1.024 231 V HN 0.805 nan 8.190 nan 0.000 0.477 232 E N 1.629 121.693 120.200 -0.226 0.000 2.414 232 E HA 0.099 4.448 4.350 -0.001 0.000 0.263 232 E C 0.131 176.681 176.600 -0.084 0.000 1.000 232 E CA 0.092 56.416 56.400 -0.127 0.000 0.914 232 E CB 0.461 30.109 29.700 -0.087 0.000 0.948 232 E HN 0.842 nan 8.360 nan 0.000 0.444 233 T N 4.101 118.644 114.554 -0.020 0.000 2.905 233 T HA 0.030 4.379 4.350 -0.001 0.000 0.299 233 T C 0.405 175.177 174.700 0.120 0.000 1.024 233 T CA 0.395 62.547 62.100 0.086 0.000 1.151 233 T CB 0.039 68.966 68.868 0.098 0.000 0.987 233 T HN 0.412 nan 8.240 nan 0.000 0.535 234 R N 3.171 123.780 120.500 0.181 0.000 2.750 234 R HA 0.590 4.929 4.340 -0.001 0.000 0.281 234 R C -3.241 173.168 176.300 0.181 0.000 0.972 234 R CA -2.516 53.681 56.100 0.162 0.000 0.912 234 R CB 1.415 31.770 30.300 0.091 0.000 1.187 234 R HN 0.268 nan 8.270 nan 0.000 0.464 235 P HA 0.083 nan 4.420 nan 0.000 0.281 235 P C -0.095 177.124 177.300 -0.134 0.000 1.252 235 P CA -0.186 62.812 63.100 -0.170 0.000 0.778 235 P CB 1.694 33.323 31.700 -0.117 0.000 0.895 236 A N 3.109 125.803 122.820 -0.210 0.000 2.119 236 A HA 0.298 4.617 4.320 -0.001 0.000 0.216 236 A C 1.680 179.205 177.584 -0.099 0.000 1.152 236 A CA 1.242 53.214 52.037 -0.108 0.000 0.708 236 A CB -1.153 17.783 19.000 -0.108 0.000 0.805 236 A HN 0.691 nan 8.150 nan 0.000 0.460 237 G N 0.166 108.881 108.800 -0.142 0.000 2.213 237 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.236 237 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.236 237 G C 0.342 175.181 174.900 -0.101 0.000 0.991 237 G CA 0.717 45.755 45.100 -0.103 0.000 0.629 237 G HN 0.810 nan 8.290 nan 0.000 0.517 238 D N 0.014 120.344 120.400 -0.117 0.000 2.388 238 D HA 0.441 5.080 4.640 -0.001 0.000 0.221 238 D C 1.688 177.922 176.300 -0.110 0.000 1.133 238 D CA 0.412 54.356 54.000 -0.093 0.000 0.831 238 D CB -0.325 40.432 40.800 -0.070 0.000 0.962 238 D HN 1.579 nan 8.370 nan 0.000 0.502 239 G N 0.072 108.774 108.800 -0.164 0.000 2.175 239 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 239 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 239 G C 0.519 175.289 174.900 -0.217 0.000 0.982 239 G CA 0.537 45.542 45.100 -0.158 0.000 0.641 239 G HN 0.813 nan 8.290 nan 0.000 0.527 240 T N -1.661 112.720 114.554 -0.288 0.000 2.923 240 T HA 0.816 5.166 4.350 -0.001 0.000 0.281 240 T C -0.122 174.179 174.700 -0.665 0.000 0.995 240 T CA -0.772 61.172 62.100 -0.261 0.000 0.985 240 T CB 2.138 70.940 68.868 -0.109 0.000 1.114 240 T HN 0.414 nan 8.240 nan 0.000 0.548 241 F N -0.427 119.264 119.950 -0.432 0.000 2.631 241 F HA 0.629 5.155 4.527 -0.001 0.000 0.328 241 F C 0.328 175.589 175.800 -0.900 0.000 1.067 241 F CA -1.029 56.588 58.000 -0.638 0.000 0.969 241 F CB 2.369 40.984 39.000 -0.641 0.000 1.332 241 F HN 0.541 nan 8.300 nan 0.000 0.490 242 Q N 1.174 120.886 119.800 -0.147 0.000 2.389 242 Q HA 0.570 4.909 4.340 -0.001 0.000 0.277 242 Q C -1.435 174.799 176.000 0.390 0.000 1.082 242 Q CA -1.225 54.700 55.803 0.202 0.000 0.810 242 Q CB 3.773 32.670 28.738 0.266 0.000 1.374 242 Q HN 0.521 nan 8.270 nan 0.000 0.422 243 K N 1.882 122.580 120.400 0.497 0.000 2.551 243 K HA 0.536 4.855 4.320 -0.001 0.000 0.269 243 K C -1.902 174.780 176.600 0.138 0.000 0.949 243 K CA -0.592 55.822 56.287 0.212 0.000 0.849 243 K CB 2.025 34.645 32.500 0.200 0.000 1.411 243 K HN 0.741 nan 8.250 nan 0.000 0.432 244 W N 0.780 121.977 121.300 -0.171 0.000 3.062 244 W HA 0.818 5.477 4.660 -0.002 0.000 0.336 244 W C -2.003 174.388 176.519 -0.214 0.000 1.224 244 W CA -1.109 56.018 57.345 -0.364 0.000 1.159 244 W CB 1.332 30.193 29.460 -0.998 0.000 1.454 244 W HN 0.678 nan 8.180 nan 0.000 0.569 245 A N 1.301 124.357 122.820 0.393 0.000 2.427 245 A HA 0.848 5.167 4.320 -0.001 0.000 0.298 245 A C -1.481 176.513 177.584 0.683 0.000 1.036 245 A CA -0.452 51.847 52.037 0.436 0.000 0.701 245 A CB 1.253 20.403 19.000 0.251 0.000 1.250 245 A HN 1.364 nan 8.150 nan 0.000 0.412 246 A N 1.281 124.418 122.820 0.528 0.000 2.435 246 A HA 0.855 5.174 4.320 -0.001 0.000 0.304 246 A C -0.504 177.007 177.584 -0.121 0.000 1.064 246 A CA -0.268 51.877 52.037 0.179 0.000 0.727 246 A CB 1.482 20.514 19.000 0.053 0.000 1.284 246 A HN 2.142 nan 8.150 nan 0.000 0.415 247 V N -0.230 119.378 119.914 -0.510 0.000 2.735 247 V HA 0.784 4.903 4.120 -0.001 0.000 0.310 247 V C -0.313 175.483 176.094 -0.496 0.000 1.061 247 V CA -0.905 61.083 62.300 -0.521 0.000 0.913 247 V CB 1.250 32.617 31.823 -0.760 0.000 1.005 247 V HN 0.664 nan 8.190 nan 0.000 0.428 248 V N 3.797 123.506 119.914 -0.342 0.000 2.498 248 V HA 0.572 4.691 4.120 -0.001 0.000 0.279 248 V C 0.069 175.950 176.094 -0.355 0.000 1.048 248 V CA -0.151 61.956 62.300 -0.320 0.000 0.967 248 V CB 1.297 32.998 31.823 -0.202 0.000 0.988 248 V HN 0.756 nan 8.190 nan 0.000 0.473 249 V N 6.583 126.254 119.914 -0.405 0.000 2.789 249 V HA 0.428 4.547 4.120 -0.001 0.000 0.311 249 V C -2.523 173.446 176.094 -0.207 0.000 1.073 249 V CA -2.114 59.939 62.300 -0.412 0.000 0.921 249 V CB 2.602 33.962 31.823 -0.771 0.000 1.009 249 V HN 0.708 nan 8.190 nan 0.000 0.426 250 P HA 0.146 nan 4.420 nan 0.000 0.267 250 P C -0.317 176.985 177.300 0.004 0.000 1.205 250 P CA 0.160 63.268 63.100 0.013 0.000 0.765 250 P CB 0.355 32.097 31.700 0.070 0.000 0.828 251 S N 2.638 118.346 115.700 0.014 0.000 2.544 251 S HA 0.322 4.791 4.470 -0.001 0.000 0.290 251 S C 1.568 176.206 174.600 0.063 0.000 1.276 251 S CA 1.109 59.329 58.200 0.034 0.000 1.075 251 S CB -0.475 62.749 63.200 0.041 0.000 0.849 251 S HN 0.887 nan 8.310 nan 0.000 0.494 252 G N 2.966 111.813 108.800 0.077 0.000 2.218 252 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 252 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 252 G C 0.417 175.381 174.900 0.107 0.000 0.994 252 G CA 0.028 45.179 45.100 0.086 0.000 0.637 252 G HN 0.620 nan 8.290 nan 0.000 0.505 253 Q N -0.217 119.654 119.800 0.118 0.000 2.198 253 Q HA 0.276 4.615 4.340 -0.001 0.000 0.209 253 Q C 1.732 177.890 176.000 0.264 0.000 0.848 253 Q CA 0.168 56.078 55.803 0.178 0.000 0.974 253 Q CB 0.301 29.166 28.738 0.211 0.000 1.115 253 Q HN 0.572 nan 8.270 nan 0.000 0.494 254 E N 1.146 121.466 120.200 0.200 0.000 2.171 254 E HA -0.249 4.100 4.350 -0.001 0.000 0.197 254 E C 1.762 178.582 176.600 0.366 0.000 0.997 254 E CA 1.072 57.612 56.400 0.235 0.000 0.810 254 E CB 0.022 29.856 29.700 0.224 0.000 0.738 254 E HN 0.246 nan 8.360 nan 0.000 0.467 255 Q N 0.827 120.806 119.800 0.298 0.000 2.369 255 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 255 Q C 1.406 177.537 176.000 0.218 0.000 0.963 255 Q CA 0.943 56.898 55.803 0.254 0.000 0.894 255 Q CB 0.083 28.927 28.738 0.177 0.000 0.965 255 Q HN 0.266 nan 8.270 nan 0.000 0.475 256 R N -0.932 119.701 120.500 0.220 0.000 2.276 256 R HA 0.037 4.376 4.340 -0.001 0.000 0.203 256 R C -0.059 176.237 176.300 -0.007 0.000 1.017 256 R CA 0.232 56.371 56.100 0.066 0.000 1.010 256 R CB 0.275 30.550 30.300 -0.041 0.000 0.900 256 R HN 0.163 nan 8.270 nan 0.000 0.469 257 Y N 0.360 120.771 120.300 0.184 0.000 2.330 257 Y HA 0.194 4.744 4.550 0.000 0.000 0.336 257 Y C 0.530 176.690 175.900 0.433 0.000 1.036 257 Y CA -0.602 57.669 58.100 0.286 0.000 1.125 257 Y CB 1.857 40.424 38.460 0.180 0.000 1.194 257 Y HN -0.114 nan 8.280 nan 0.000 0.469 258 T N -0.503 114.383 114.554 0.553 0.000 2.893 258 T HA 0.487 4.836 4.350 -0.001 0.000 0.291 258 T C -1.081 173.687 174.700 0.113 0.000 1.028 258 T CA -0.889 61.418 62.100 0.345 0.000 0.995 258 T CB 1.295 70.274 68.868 0.185 0.000 1.051 258 T HN 0.758 nan 8.240 nan 0.000 0.470 259 c N 3.158 121.580 118.600 -0.295 0.000 2.322 259 c HA 0.716 5.285 4.570 -0.001 0.000 0.324 259 c C -0.443 173.492 174.090 -0.257 0.000 1.284 259 c CA -0.393 55.517 56.329 -0.697 0.000 1.606 259 c CB -0.938 40.891 42.510 -1.135 0.000 2.251 259 c HN 1.130 nan 8.230 nan 0.000 0.502 260 H N 3.474 122.380 119.070 -0.274 0.000 2.481 260 H HA 0.687 5.243 4.556 -0.000 0.000 0.333 260 H C -0.974 174.265 175.328 -0.149 0.000 1.066 260 H CA -0.216 55.741 56.048 -0.151 0.000 1.209 260 H CB 1.359 31.067 29.762 -0.090 0.000 1.445 260 H HN 0.564 nan 8.280 nan 0.000 0.488 261 V N 6.165 125.789 119.914 -0.484 0.000 2.407 261 V HA 0.276 4.395 4.120 -0.001 0.000 0.291 261 V C -0.589 175.303 176.094 -0.336 0.000 1.018 261 V CA -0.759 61.351 62.300 -0.317 0.000 0.842 261 V CB 1.373 33.057 31.823 -0.232 0.000 0.996 261 V HN 0.805 nan 8.190 nan 0.000 0.426 262 Q N 4.213 123.901 119.800 -0.187 0.000 2.322 262 Q HA 0.614 4.953 4.340 -0.001 0.000 0.265 262 Q C -0.839 175.129 176.000 -0.053 0.000 0.985 262 Q CA -0.472 55.267 55.803 -0.106 0.000 0.849 262 Q CB 2.300 31.020 28.738 -0.031 0.000 1.274 262 Q HN 0.805 nan 8.270 nan 0.000 0.449 263 H N 1.092 120.077 119.070 -0.143 0.000 3.046 263 H HA 0.081 4.636 4.556 -0.002 0.000 0.361 263 H C -0.149 175.136 175.328 -0.071 0.000 1.235 263 H CA -0.320 55.647 56.048 -0.136 0.000 1.146 263 H CB 2.136 31.788 29.762 -0.184 0.000 1.859 263 H HN 0.868 nan 8.280 nan 0.000 0.548 264 E N 2.022 121.890 120.200 -0.553 0.000 2.153 264 E HA -0.088 4.262 4.350 -0.001 0.000 0.194 264 E C 1.413 178.031 176.600 0.030 0.000 0.988 264 E CA 1.366 57.619 56.400 -0.246 0.000 0.811 264 E CB -0.280 29.223 29.700 -0.328 0.000 0.746 264 E HN 0.751 nan 8.360 nan 0.000 0.466 265 G N 0.370 109.376 108.800 0.344 0.000 2.920 265 G HA2 0.067 4.026 3.960 -0.001 0.000 0.208 265 G HA3 0.067 4.026 3.960 -0.001 0.000 0.208 265 G C 0.427 175.435 174.900 0.180 0.000 1.159 265 G CA -0.234 45.045 45.100 0.299 0.000 0.784 265 G HN 0.056 nan 8.290 nan 0.000 0.535 266 L N 0.517 121.831 121.223 0.150 0.000 2.292 266 L HA 0.289 4.628 4.340 -0.001 0.000 0.284 266 L C -1.217 175.678 176.870 0.041 0.000 1.065 266 L CA -1.797 53.084 54.840 0.068 0.000 0.806 266 L CB 2.040 44.119 42.059 0.035 0.000 1.175 266 L HN -0.084 nan 8.230 nan 0.000 0.431 267 P HA -0.018 nan 4.420 nan 0.000 0.217 267 P C -0.472 176.835 177.300 0.012 0.000 1.151 267 P CA 1.202 64.315 63.100 0.021 0.000 0.828 267 P CB 0.324 32.036 31.700 0.020 0.000 0.788 268 K N -1.485 118.918 120.400 0.005 0.000 2.477 268 K HA 0.422 4.742 4.320 -0.001 0.000 0.255 268 K C -2.817 173.765 176.600 -0.030 0.000 0.952 268 K CA -2.480 53.806 56.287 -0.002 0.000 0.826 268 K CB 1.553 34.056 32.500 0.005 0.000 1.331 268 K HN -0.293 nan 8.250 nan 0.000 0.437 269 P HA -0.055 nan 4.420 nan 0.000 0.264 269 P C -0.912 176.269 177.300 -0.198 0.000 1.179 269 P CA 0.324 63.326 63.100 -0.163 0.000 0.763 269 P CB 0.421 32.087 31.700 -0.057 0.000 0.806 270 L N 2.618 123.656 121.223 -0.307 0.000 2.309 270 L HA 0.378 4.717 4.340 -0.001 0.000 0.282 270 L C 0.399 177.131 176.870 -0.230 0.000 1.036 270 L CA -0.138 54.583 54.840 -0.199 0.000 0.806 270 L CB 1.346 43.321 42.059 -0.141 0.000 1.220 270 L HN 0.271 nan 8.230 nan 0.000 0.429 271 T N 4.172 118.687 114.554 -0.066 0.000 2.833 271 T HA 0.462 4.811 4.350 -0.001 0.000 0.297 271 T C -0.475 174.233 174.700 0.014 0.000 1.015 271 T CA -0.458 61.652 62.100 0.016 0.000 0.963 271 T CB 0.859 69.787 68.868 0.101 0.000 0.955 271 T HN 0.069 nan 8.240 nan 0.000 0.449 272 L N 3.780 124.999 121.223 -0.006 0.000 2.289 272 L HA 0.566 4.905 4.340 -0.001 0.000 0.285 272 L C 0.581 177.523 176.870 0.120 0.000 1.049 272 L CA -0.140 54.724 54.840 0.041 0.000 0.804 272 L CB 0.928 43.002 42.059 0.025 0.000 1.195 272 L HN 0.420 nan 8.230 nan 0.000 0.428 273 R N 1.771 122.363 120.500 0.154 0.000 2.732 273 R HA 0.340 4.679 4.340 -0.001 0.000 0.278 273 R C -1.057 175.421 176.300 0.296 0.000 0.976 273 R CA -0.652 55.586 56.100 0.230 0.000 0.963 273 R CB 1.836 32.226 30.300 0.150 0.000 1.150 273 R HN 0.616 nan 8.270 nan 0.000 0.478 274 W N 3.671 125.093 121.300 0.203 0.000 2.367 274 W HA 0.251 4.910 4.660 -0.002 0.000 0.329 274 W C -0.707 175.884 176.519 0.120 0.000 1.066 274 W CA 0.338 57.789 57.345 0.176 0.000 1.435 274 W CB 0.810 30.399 29.460 0.216 0.000 1.296 274 W HN 0.655 nan 8.180 nan 0.000 0.401 275 E N 0.000 119.986 120.200 -0.357 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.237 56.400 -0.272 0.000 0.976 275 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440