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 2gj6_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GXYNVSRSTT EDFPLRLLSA APSQTSVYFc ASRPGLAGGR DATA SEQUENCE PXEQYFGPGT RLTTEDLKNV FPPEVAVFEP SEAEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV STDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQNPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW GRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.868 174.900 -0.054 0.000 0.946 3 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 4 V N 2.368 122.274 119.914 -0.013 0.000 2.432 4 V HA 0.597 4.717 4.120 -0.000 0.000 0.275 4 V C 0.447 176.554 176.094 0.021 0.000 1.043 4 V CA 0.276 62.585 62.300 0.015 0.000 0.925 4 V CB 0.643 32.494 31.823 0.046 0.000 0.985 4 V HN 1.022 nan 8.190 nan 0.000 0.466 5 T N 2.548 117.115 114.554 0.021 0.000 2.863 5 T HA 0.783 5.133 4.350 -0.000 0.000 0.285 5 T C -0.756 173.971 174.700 0.045 0.000 1.009 5 T CA -0.809 61.309 62.100 0.030 0.000 0.989 5 T CB 1.989 70.871 68.868 0.023 0.000 1.004 5 T HN 0.835 nan 8.240 nan 0.000 0.455 6 Q N 0.733 120.565 119.800 0.054 0.000 2.456 6 Q HA 0.754 5.094 4.340 -0.000 0.000 0.283 6 Q C -1.579 174.457 176.000 0.060 0.000 1.084 6 Q CA -0.965 54.889 55.803 0.086 0.000 0.801 6 Q CB 2.346 31.161 28.738 0.129 0.000 1.434 6 Q HN 0.596 nan 8.270 nan 0.000 0.419 7 T N 2.415 117.014 114.554 0.075 0.000 2.952 7 T HA 0.571 4.921 4.350 -0.000 0.000 0.305 7 T C -2.773 171.933 174.700 0.010 0.000 1.064 7 T CA -1.104 61.012 62.100 0.027 0.000 1.008 7 T CB 2.064 70.952 68.868 0.033 0.000 1.078 7 T HN 0.546 nan 8.240 nan 0.000 0.459 8 P HA 0.451 nan 4.420 nan 0.000 0.284 8 P C 0.138 177.348 177.300 -0.152 0.000 1.292 8 P CA -0.604 62.461 63.100 -0.058 0.000 0.800 8 P CB 1.477 33.152 31.700 -0.041 0.000 1.188 9 K N -0.798 119.465 120.400 -0.228 0.000 2.167 9 K HA 0.116 4.436 4.320 -0.000 0.000 0.203 9 K C 0.160 176.207 176.600 -0.923 0.000 1.052 9 K CA 1.280 57.249 56.287 -0.529 0.000 0.956 9 K CB -0.197 31.995 32.500 -0.513 0.000 0.735 9 K HN 0.362 nan 8.250 nan 0.000 0.451 10 F N 0.081 119.763 119.950 -0.448 0.000 2.588 10 F HA 0.370 4.897 4.527 0.000 0.000 0.310 10 F C -0.590 175.049 175.800 -0.269 0.000 1.082 10 F CA -1.179 56.491 58.000 -0.550 0.000 0.929 10 F CB 2.207 40.701 39.000 -0.844 0.000 1.254 10 F HN -0.273 nan 8.300 nan 0.000 0.455 11 Q N 1.590 121.410 119.800 0.033 0.000 2.309 11 Q HA 0.707 5.047 4.340 -0.000 0.000 0.273 11 Q C -1.986 174.144 176.000 0.218 0.000 1.040 11 Q CA -0.683 55.185 55.803 0.108 0.000 0.834 11 Q CB 2.487 31.242 28.738 0.028 0.000 1.345 11 Q HN 0.474 nan 8.270 nan 0.000 0.414 12 V N 4.111 124.116 119.914 0.152 0.000 2.483 12 V HA 0.703 4.822 4.120 -0.000 0.000 0.295 12 V C -0.338 175.817 176.094 0.101 0.000 1.035 12 V CA -0.657 61.718 62.300 0.126 0.000 0.896 12 V CB 1.224 33.105 31.823 0.097 0.000 0.986 12 V HN 0.730 nan 8.190 nan 0.000 0.447 13 L N 3.591 124.876 121.223 0.104 0.000 2.393 13 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 13 L C -0.241 176.689 176.870 0.100 0.000 1.002 13 L CA -0.916 53.974 54.840 0.084 0.000 0.818 13 L CB 2.544 44.634 42.059 0.053 0.000 1.369 13 L HN 0.789 nan 8.230 nan 0.000 0.412 14 K N -0.363 120.088 120.400 0.085 0.000 2.090 14 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 14 K C -0.475 176.158 176.600 0.056 0.000 0.995 14 K CA -0.579 55.758 56.287 0.083 0.000 0.914 14 K CB 1.176 33.725 32.500 0.080 0.000 1.057 14 K HN 0.396 nan 8.250 nan 0.000 0.462 15 T N 1.351 115.936 114.554 0.052 0.000 2.738 15 T HA 0.194 4.544 4.350 -0.000 0.000 0.277 15 T C 1.026 175.737 174.700 0.018 0.000 0.981 15 T CA 1.295 63.414 62.100 0.033 0.000 1.211 15 T CB -0.234 68.653 68.868 0.031 0.000 0.932 15 T HN 0.911 nan 8.240 nan 0.000 0.522 16 G N 3.312 112.115 108.800 0.005 0.000 2.284 16 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.201 16 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.201 16 G C 0.110 175.005 174.900 -0.009 0.000 0.998 16 G CA -0.498 44.600 45.100 -0.004 0.000 0.651 16 G HN 0.630 nan 8.290 nan 0.000 0.489 17 Q N 1.045 120.843 119.800 -0.002 0.000 2.417 17 Q HA 0.555 4.895 4.340 -0.000 0.000 0.241 17 Q C 0.607 176.592 176.000 -0.025 0.000 1.008 17 Q CA 0.506 56.306 55.803 -0.005 0.000 0.901 17 Q CB 0.994 29.738 28.738 0.010 0.000 1.259 17 Q HN 0.605 nan 8.270 nan 0.000 0.489 18 S N 0.866 116.549 115.700 -0.028 0.000 2.593 18 S HA 0.809 5.279 4.470 -0.000 0.000 0.297 18 S C -0.761 173.809 174.600 -0.050 0.000 1.112 18 S CA -0.855 57.317 58.200 -0.046 0.000 1.043 18 S CB 1.748 64.922 63.200 -0.043 0.000 1.054 18 S HN 0.544 nan 8.310 nan 0.000 0.516 19 M N 1.959 121.514 119.600 -0.075 0.000 2.365 19 M HA 0.505 4.985 4.480 -0.000 0.000 0.288 19 M C -1.156 175.072 176.300 -0.121 0.000 1.152 19 M CA -0.150 55.097 55.300 -0.088 0.000 0.948 19 M CB 2.025 34.563 32.600 -0.103 0.000 1.729 19 M HN 1.035 nan 8.290 nan 0.000 0.487 20 T N 4.102 118.589 114.554 -0.112 0.000 2.829 20 T HA 0.779 5.129 4.350 -0.000 0.000 0.280 20 T C -1.073 173.534 174.700 -0.155 0.000 0.999 20 T CA -0.761 61.254 62.100 -0.142 0.000 0.983 20 T CB 0.671 69.480 68.868 -0.098 0.000 0.968 20 T HN 0.729 nan 8.240 nan 0.000 0.446 21 L N 4.051 125.126 121.223 -0.246 0.000 2.275 21 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 21 L C 0.451 177.327 176.870 0.010 0.000 1.046 21 L CA -1.124 53.607 54.840 -0.182 0.000 0.805 21 L CB 1.424 43.244 42.059 -0.398 0.000 1.193 21 L HN 0.599 nan 8.230 nan 0.000 0.426 22 Q N 2.049 121.913 119.800 0.105 0.000 2.227 22 Q HA 0.428 4.768 4.340 -0.000 0.000 0.245 22 Q C -0.594 175.575 176.000 0.283 0.000 0.926 22 Q CA -0.299 55.603 55.803 0.165 0.000 0.895 22 Q CB 2.746 31.541 28.738 0.095 0.000 1.230 22 Q HN 0.700 nan 8.270 nan 0.000 0.450 23 c N 0.565 119.321 118.600 0.260 0.000 2.811 23 c HA 0.856 5.426 4.570 -0.000 0.000 0.352 23 c C -1.248 172.921 174.090 0.133 0.000 1.098 23 c CA -0.120 56.315 56.329 0.177 0.000 1.295 23 c CB 0.809 43.387 42.510 0.113 0.000 1.758 23 c HN 0.918 nan 8.230 nan 0.000 0.488 24 A N 4.738 127.605 122.820 0.080 0.000 2.515 24 A HA 0.965 5.285 4.320 -0.000 0.000 0.296 24 A C -1.449 176.156 177.584 0.034 0.000 1.094 24 A CA -0.307 51.768 52.037 0.064 0.000 0.718 24 A CB 1.990 21.021 19.000 0.051 0.000 1.307 24 A HN 0.996 nan 8.150 nan 0.000 0.408 25 Q N 0.656 120.466 119.800 0.017 0.000 2.313 25 Q HA 0.204 4.545 4.340 -0.000 0.000 0.260 25 Q C -1.589 174.381 176.000 -0.050 0.000 0.972 25 Q CA -0.378 55.414 55.803 -0.020 0.000 0.886 25 Q CB 2.117 30.855 28.738 -0.001 0.000 1.373 25 Q HN 0.724 nan 8.270 nan 0.000 0.416 26 D N 2.997 123.343 120.400 -0.090 0.000 2.350 26 D HA 0.204 4.844 4.640 -0.000 0.000 0.213 26 D C 0.853 177.082 176.300 -0.119 0.000 1.031 26 D CA 0.624 54.573 54.000 -0.086 0.000 0.861 26 D CB 0.461 41.211 40.800 -0.083 0.000 0.926 26 D HN 0.590 nan 8.370 nan 0.000 0.520 27 M N -0.501 118.967 119.600 -0.220 0.000 2.405 27 M HA 0.166 4.646 4.480 -0.000 0.000 0.292 27 M C -0.210 176.002 176.300 -0.147 0.000 1.111 27 M CA -0.191 54.942 55.300 -0.278 0.000 0.979 27 M CB 0.487 32.711 32.600 -0.626 0.000 1.426 27 M HN -0.271 nan 8.290 nan 0.000 0.509 28 N N 1.150 119.816 118.700 -0.058 0.000 2.735 28 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 28 N C -0.849 174.749 175.510 0.147 0.000 1.083 28 N CA 0.803 53.875 53.050 0.038 0.000 0.703 28 N CB -1.964 36.546 38.487 0.039 0.000 1.005 28 N HN 0.627 nan 8.380 nan 0.000 0.550 29 H N 0.320 119.397 119.070 0.011 0.000 2.646 29 H HA 0.092 4.648 4.556 -0.000 0.000 0.325 29 H C 1.190 176.519 175.328 0.000 0.000 1.075 29 H CA -0.333 55.719 56.048 0.008 0.000 1.421 29 H CB 1.145 30.912 29.762 0.009 0.000 1.461 29 H HN 0.229 nan 8.280 nan 0.000 0.525 30 E N 2.458 122.718 120.200 0.101 0.000 2.076 30 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 30 E C -0.228 176.390 176.600 0.029 0.000 0.979 30 E CA 0.667 57.089 56.400 0.037 0.000 0.807 30 E CB 0.310 30.019 29.700 0.014 0.000 0.761 30 E HN 0.411 nan 8.360 nan 0.000 0.454 31 Y N 1.668 121.912 120.300 -0.093 0.000 2.454 31 Y HA 0.294 4.844 4.550 0.000 0.000 0.345 31 Y C -0.548 175.279 175.900 -0.121 0.000 0.970 31 Y CA -0.587 57.446 58.100 -0.111 0.000 1.204 31 Y CB -0.042 38.363 38.460 -0.090 0.000 1.122 31 Y HN -0.159 nan 8.280 nan 0.000 0.514 32 M N 4.522 124.161 119.600 0.066 0.000 2.508 32 M HA 0.606 5.086 4.480 -0.000 0.000 0.327 32 M C -0.479 175.878 176.300 0.094 0.000 1.160 32 M CA -0.611 54.691 55.300 0.002 0.000 0.980 32 M CB 2.149 34.652 32.600 -0.162 0.000 1.693 32 M HN 0.560 nan 8.290 nan 0.000 0.452 33 S N 0.113 115.932 115.700 0.199 0.000 2.588 33 S HA 0.673 5.143 4.470 -0.000 0.000 0.275 33 S C -1.965 172.692 174.600 0.096 0.000 1.130 33 S CA -0.981 57.385 58.200 0.277 0.000 0.855 33 S CB 1.310 64.584 63.200 0.123 0.000 1.116 33 S HN 0.740 nan 8.310 nan 0.000 0.472 34 W N 0.963 122.345 121.300 0.137 0.000 2.471 34 W HA 0.644 5.303 4.660 -0.000 0.000 0.318 34 W C -1.331 175.116 176.519 -0.120 0.000 1.034 34 W CA -0.429 56.958 57.345 0.069 0.000 1.224 34 W CB 1.201 30.663 29.460 0.004 0.000 1.335 34 W HN 0.640 nan 8.180 nan 0.000 0.452 35 Y N 2.375 122.973 120.300 0.496 0.000 2.487 35 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 35 Y C 0.382 176.446 175.900 0.273 0.000 1.076 35 Y CA -1.364 56.943 58.100 0.345 0.000 1.115 35 Y CB 1.618 40.301 38.460 0.371 0.000 1.235 35 Y HN 0.304 nan 8.280 nan 0.000 0.468 36 R N 1.346 121.983 120.500 0.229 0.000 2.589 36 R HA 0.564 4.904 4.340 -0.000 0.000 0.293 36 R C -1.306 175.019 176.300 0.041 0.000 0.963 36 R CA -1.050 55.000 56.100 -0.083 0.000 0.905 36 R CB 1.842 31.924 30.300 -0.363 0.000 1.144 36 R HN 0.688 nan 8.270 nan 0.000 0.459 37 Q N 1.814 121.613 119.800 -0.001 0.000 2.316 37 Q HA 0.276 4.616 4.340 -0.000 0.000 0.264 37 Q C -1.386 174.609 176.000 -0.008 0.000 0.987 37 Q CA -0.643 55.197 55.803 0.061 0.000 0.852 37 Q CB 1.774 30.627 28.738 0.192 0.000 1.287 37 Q HN 0.635 nan 8.270 nan 0.000 0.448 38 D N 3.850 124.257 120.400 0.011 0.000 2.732 38 D HA 0.205 4.845 4.640 -0.000 0.000 0.229 38 D C -2.018 174.295 176.300 0.022 0.000 1.152 38 D CA -1.422 52.584 54.000 0.010 0.000 0.854 38 D CB 2.273 43.080 40.800 0.011 0.000 1.590 38 D HN 0.326 nan 8.370 nan 0.000 0.468 39 P HA -0.042 nan 4.420 nan 0.000 0.218 39 P C 1.277 178.592 177.300 0.024 0.000 1.148 39 P CA 0.869 63.986 63.100 0.028 0.000 0.822 39 P CB 0.361 32.084 31.700 0.038 0.000 0.784 40 G N -0.897 107.919 108.800 0.026 0.000 2.683 40 G HA2 0.013 3.973 3.960 -0.000 0.000 0.213 40 G HA3 0.013 3.973 3.960 -0.000 0.000 0.213 40 G C 0.979 175.891 174.900 0.020 0.000 1.142 40 G CA 0.349 45.463 45.100 0.023 0.000 0.793 40 G HN 0.329 nan 8.290 nan 0.000 0.534 41 M N -1.211 118.401 119.600 0.020 0.000 3.741 41 M HA 0.388 4.868 4.480 -0.000 0.000 0.507 41 M C 0.790 177.103 176.300 0.021 0.000 1.722 41 M CA 0.070 55.383 55.300 0.021 0.000 0.692 41 M CB 0.107 32.724 32.600 0.028 0.000 1.492 41 M HN 0.276 nan 8.290 nan 0.000 0.555 42 G N 2.975 111.781 108.800 0.011 0.000 2.582 42 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.300 42 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.300 42 G C -0.400 174.511 174.900 0.019 0.000 1.300 42 G CA -0.048 45.051 45.100 -0.002 0.000 0.959 42 G HN 0.548 nan 8.290 nan 0.000 0.548 43 L N 0.820 122.048 121.223 0.007 0.000 2.331 43 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 43 L C 1.049 178.025 176.870 0.177 0.000 1.106 43 L CA -0.138 54.744 54.840 0.070 0.000 0.824 43 L CB 0.899 42.906 42.059 -0.087 0.000 1.142 43 L HN 0.481 nan 8.230 nan 0.000 0.443 44 R N 3.023 123.672 120.500 0.249 0.000 2.561 44 R HA 0.439 4.779 4.340 -0.000 0.000 0.297 44 R C -1.145 175.290 176.300 0.226 0.000 0.969 44 R CA -1.093 55.129 56.100 0.203 0.000 0.879 44 R CB 2.282 32.642 30.300 0.100 0.000 1.178 44 R HN 0.332 nan 8.270 nan 0.000 0.445 45 L N 4.502 125.793 121.223 0.114 0.000 2.361 45 L HA 0.224 4.564 4.340 -0.000 0.000 0.278 45 L C 0.410 177.225 176.870 -0.092 0.000 1.113 45 L CA 0.611 55.373 54.840 -0.130 0.000 0.849 45 L CB 0.524 42.478 42.059 -0.174 0.000 1.155 45 L HN 0.736 nan 8.230 nan 0.000 0.452 46 I N 3.607 124.111 120.570 -0.110 0.000 2.499 46 I HA 0.104 4.274 4.170 -0.000 0.000 0.243 46 I C 0.318 176.282 176.117 -0.254 0.000 1.085 46 I CA 0.124 61.307 61.300 -0.196 0.000 1.422 46 I CB -0.037 37.783 38.000 -0.300 0.000 1.165 46 I HN 0.526 nan 8.210 nan 0.000 0.440 47 H N -1.005 118.156 119.070 0.152 0.000 2.961 47 H HA 0.441 4.997 4.556 0.000 0.000 0.371 47 H C -1.588 174.035 175.328 0.492 0.000 1.190 47 H CA -0.581 55.642 56.048 0.292 0.000 1.138 47 H CB 2.341 32.253 29.762 0.251 0.000 1.816 47 H HN 0.011 nan 8.280 nan 0.000 0.551 48 Y N -1.007 119.513 120.300 0.367 0.000 2.644 48 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 48 Y C -1.074 174.795 175.900 -0.052 0.000 1.119 48 Y CA -1.287 56.927 58.100 0.191 0.000 1.060 48 Y CB 1.563 40.057 38.460 0.057 0.000 1.294 48 Y HN 0.452 nan 8.280 nan 0.000 0.472 49 S N 0.872 116.298 115.700 -0.457 0.000 2.649 49 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 49 S C -0.551 173.694 174.600 -0.592 0.000 1.176 49 S CA -0.179 57.650 58.200 -0.617 0.000 0.988 49 S CB 0.874 63.585 63.200 -0.815 0.000 1.071 49 S HN 1.556 nan 8.310 nan 0.000 0.478 50 V N 2.051 121.632 119.914 -0.556 0.000 3.421 50 V HA 0.764 4.884 4.120 -0.000 0.000 0.316 50 V C 0.803 176.759 176.094 -0.231 0.000 1.347 50 V CA 0.605 62.640 62.300 -0.442 0.000 1.183 50 V CB -0.642 30.938 31.823 -0.406 0.000 1.092 50 V HN 1.146 nan 8.190 nan 0.000 0.433 51 G N -0.960 107.705 108.800 -0.224 0.000 2.325 51 G HA2 0.563 4.523 3.960 -0.000 0.000 0.297 51 G HA3 0.563 4.523 3.960 -0.000 0.000 0.297 51 G C -0.566 174.253 174.900 -0.134 0.000 1.448 51 G CA -0.371 44.646 45.100 -0.138 0.000 0.838 51 G HN 0.919 nan 8.290 nan 0.000 0.579 52 A N -0.714 122.056 122.820 -0.084 0.000 2.540 52 A HA 0.589 4.909 4.320 -0.000 0.000 0.239 52 A C 1.751 179.301 177.584 -0.057 0.000 1.061 52 A CA 1.923 53.925 52.037 -0.059 0.000 0.758 52 A CB -0.103 18.879 19.000 -0.030 0.000 0.991 52 A HN 2.903 nan 8.150 nan 0.000 0.502 53 G N 0.622 109.397 108.800 -0.042 0.000 2.217 53 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.246 53 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.246 53 G C -0.028 174.842 174.900 -0.050 0.000 0.990 53 G CA 0.319 45.399 45.100 -0.035 0.000 0.627 53 G HN 0.860 nan 8.290 nan 0.000 0.522 54 I N 1.996 122.516 120.570 -0.083 0.000 2.478 54 I HA 0.647 4.817 4.170 -0.000 0.000 0.287 54 I C 0.339 176.364 176.117 -0.154 0.000 1.042 54 I CA -0.184 61.047 61.300 -0.115 0.000 1.067 54 I CB 1.379 39.299 38.000 -0.134 0.000 1.233 54 I HN 0.444 nan 8.210 nan 0.000 0.431 55 T N 2.018 116.494 114.554 -0.131 0.000 2.864 55 T HA 0.822 5.171 4.350 -0.000 0.000 0.299 55 T C -1.197 173.407 174.700 -0.160 0.000 1.166 55 T CA -0.615 61.399 62.100 -0.143 0.000 1.007 55 T CB 3.146 72.019 68.868 0.008 0.000 1.219 55 T HN 0.401 nan 8.240 nan 0.000 0.506 56 D N -0.372 119.915 120.400 -0.188 0.000 2.639 56 D HA 0.272 4.912 4.640 -0.000 0.000 0.271 56 D C -1.230 175.176 176.300 0.177 0.000 1.254 56 D CA -0.435 53.513 54.000 -0.087 0.000 0.810 56 D CB 2.350 43.005 40.800 -0.241 0.000 1.351 56 D HN 0.868 nan 8.370 nan 0.000 0.427 57 Q N 0.383 120.348 119.800 0.274 0.000 2.260 57 Q HA 0.658 4.998 4.340 -0.000 0.000 0.242 57 Q C 0.190 176.352 176.000 0.269 0.000 0.932 57 Q CA -0.775 55.219 55.803 0.319 0.000 0.891 57 Q CB 1.690 30.547 28.738 0.198 0.000 1.222 57 Q HN 0.374 nan 8.270 nan 0.000 0.453 58 G N 0.879 109.741 108.800 0.103 0.000 2.882 58 G HA2 0.036 3.996 3.960 -0.000 0.000 0.164 58 G HA3 0.036 3.996 3.960 -0.000 0.000 0.164 58 G C 0.414 175.319 174.900 0.008 0.000 1.429 58 G CA 0.241 45.369 45.100 0.047 0.000 1.059 58 G HN 0.905 nan 8.290 nan 0.000 0.581 59 E N -1.412 118.782 120.200 -0.010 0.000 2.364 59 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 59 E C 0.794 177.402 176.600 0.013 0.000 0.990 59 E CA 0.690 57.096 56.400 0.011 0.000 0.886 59 E CB 0.257 29.969 29.700 0.020 0.000 0.866 59 E HN 0.295 nan 8.360 nan 0.000 0.493 60 V N -0.402 119.508 119.914 -0.006 0.000 2.592 60 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 60 V C -2.006 174.102 176.094 0.023 0.000 1.087 60 V CA -1.334 60.984 62.300 0.030 0.000 1.282 60 V CB 0.620 32.483 31.823 0.067 0.000 1.543 60 V HN -0.006 nan 8.190 nan 0.000 0.606 61 P HA -0.024 nan 4.420 nan 0.000 0.231 61 P C 0.435 177.842 177.300 0.179 0.000 1.168 61 P CA 0.420 63.424 63.100 -0.161 0.000 0.779 61 P CB 0.123 31.697 31.700 -0.210 0.000 0.844 62 N N 1.063 119.864 118.700 0.168 0.000 2.440 62 N HA 0.231 4.971 4.740 -0.000 0.000 0.265 62 N C 0.857 176.353 175.510 -0.023 0.000 1.239 62 N CA 0.930 54.039 53.050 0.098 0.000 0.909 62 N CB 0.060 38.584 38.487 0.062 0.000 1.066 62 N HN 0.128 nan 8.380 nan 0.000 0.474 66 N N 0.668 119.457 118.700 0.149 0.000 2.371 66 N HA 0.776 5.516 4.740 -0.000 0.000 0.280 66 N C -2.491 172.916 175.510 -0.172 0.000 1.084 66 N CA -0.451 52.571 53.050 -0.047 0.000 0.892 66 N CB 2.388 40.853 38.487 -0.036 0.000 1.653 66 N HN 0.571 nan 8.380 nan 0.000 0.480 67 V N 1.501 121.255 119.914 -0.266 0.000 3.114 67 V HA 0.878 4.998 4.120 -0.000 0.000 0.308 67 V C -0.989 175.053 176.094 -0.086 0.000 1.168 67 V CA -0.218 61.931 62.300 -0.253 0.000 1.015 67 V CB 2.163 33.759 31.823 -0.378 0.000 1.050 67 V HN 1.041 nan 8.190 nan 0.000 0.433 68 S N 3.408 119.130 115.700 0.037 0.000 2.656 68 S HA 0.869 5.339 4.470 -0.000 0.000 0.273 68 S C -0.946 173.807 174.600 0.255 0.000 1.168 68 S CA -0.900 57.365 58.200 0.108 0.000 0.817 68 S CB 2.420 65.645 63.200 0.042 0.000 1.146 68 S HN 0.819 nan 8.310 nan 0.000 0.475 69 R N 0.563 121.161 120.500 0.163 0.000 2.857 69 R HA 0.371 4.711 4.340 -0.000 0.000 0.216 69 R C 0.271 176.608 176.300 0.060 0.000 1.555 69 R CA 0.499 56.688 56.100 0.148 0.000 1.408 69 R CB -0.206 30.129 30.300 0.059 0.000 1.553 69 R HN 0.739 nan 8.270 nan 0.000 0.708 70 S N -1.576 114.159 115.700 0.059 0.000 2.461 70 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 70 S C 0.944 175.559 174.600 0.025 0.000 1.005 70 S CA 0.766 58.984 58.200 0.031 0.000 0.942 70 S CB 0.021 63.237 63.200 0.027 0.000 0.776 70 S HN 0.598 nan 8.310 nan 0.000 0.514 71 T N -1.584 112.992 114.554 0.037 0.000 2.907 71 T HA 0.507 4.857 4.350 -0.000 0.000 0.292 71 T C 0.841 175.557 174.700 0.027 0.000 1.043 71 T CA -0.089 62.028 62.100 0.028 0.000 1.003 71 T CB 1.656 70.545 68.868 0.035 0.000 1.084 71 T HN 0.036 nan 8.240 nan 0.000 0.483 72 T N -0.326 114.236 114.554 0.015 0.000 2.951 72 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 72 T C 1.258 175.973 174.700 0.025 0.000 1.073 72 T CA 1.400 63.504 62.100 0.008 0.000 1.134 72 T CB -0.520 68.350 68.868 0.005 0.000 0.884 72 T HN 0.689 nan 8.240 nan 0.000 0.479 73 E N 1.287 121.508 120.200 0.034 0.000 2.152 73 E HA 0.079 4.429 4.350 -0.000 0.000 0.192 73 E C 0.365 177.008 176.600 0.072 0.000 0.983 73 E CA 0.839 57.262 56.400 0.039 0.000 0.818 73 E CB 0.121 29.839 29.700 0.029 0.000 0.758 73 E HN 0.629 nan 8.360 nan 0.000 0.467 74 D N -1.081 119.380 120.400 0.102 0.000 2.457 74 D HA 0.279 4.919 4.640 -0.000 0.000 0.240 74 D C -1.148 175.321 176.300 0.281 0.000 1.041 74 D CA -0.551 53.544 54.000 0.158 0.000 0.861 74 D CB 1.909 42.783 40.800 0.122 0.000 1.394 74 D HN -0.109 nan 8.370 nan 0.000 0.473 75 F N 2.924 122.945 119.950 0.120 0.000 3.167 75 F HA 0.236 4.763 4.527 -0.000 0.000 0.389 75 F C -2.747 173.270 175.800 0.362 0.000 1.233 75 F CA -2.162 55.950 58.000 0.187 0.000 1.238 75 F CB 1.213 40.299 39.000 0.144 0.000 1.971 75 F HN -0.045 nan 8.300 nan 0.000 0.651 76 P HA 0.331 nan 4.420 nan 0.000 0.278 76 P C -1.141 176.016 177.300 -0.239 0.000 1.238 76 P CA -0.374 62.742 63.100 0.026 0.000 0.794 76 P CB 2.367 34.071 31.700 0.005 0.000 0.955 77 L N 3.478 124.427 121.223 -0.457 0.000 2.325 77 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 77 L C -0.261 176.339 176.870 -0.449 0.000 1.004 77 L CA -0.447 53.961 54.840 -0.720 0.000 0.823 77 L CB 1.182 42.289 42.059 -1.586 0.000 1.236 77 L HN 0.259 nan 8.230 nan 0.000 0.415 78 R N 4.789 125.129 120.500 -0.268 0.000 2.514 78 R HA 0.679 5.019 4.340 -0.000 0.000 0.301 78 R C -1.453 174.771 176.300 -0.127 0.000 0.962 78 R CA -0.903 55.091 56.100 -0.177 0.000 0.882 78 R CB 1.658 31.884 30.300 -0.123 0.000 1.143 78 R HN 0.438 nan 8.270 nan 0.000 0.452 79 L N 3.406 124.542 121.223 -0.144 0.000 2.313 79 L HA 0.229 4.569 4.340 -0.000 0.000 0.283 79 L C 0.638 177.436 176.870 -0.120 0.000 1.013 79 L CA -0.141 54.603 54.840 -0.159 0.000 0.816 79 L CB 1.670 43.617 42.059 -0.187 0.000 1.236 79 L HN 0.597 nan 8.230 nan 0.000 0.419 80 L N 1.681 122.840 121.223 -0.107 0.000 2.202 80 L HA 0.303 4.643 4.340 -0.000 0.000 0.205 80 L C 0.705 177.534 176.870 -0.067 0.000 1.083 80 L CA 1.079 55.875 54.840 -0.074 0.000 0.790 80 L CB 0.262 42.286 42.059 -0.057 0.000 0.942 80 L HN 0.544 nan 8.230 nan 0.000 0.452 81 S N 0.274 115.925 115.700 -0.081 0.000 2.721 81 S HA 0.745 5.215 4.470 -0.000 0.000 0.264 81 S C -0.365 174.191 174.600 -0.074 0.000 1.161 81 S CA -0.446 57.718 58.200 -0.061 0.000 1.113 81 S CB 0.399 63.571 63.200 -0.047 0.000 1.079 81 S HN 0.535 nan 8.310 nan 0.000 0.479 82 A N 3.609 126.395 122.820 -0.056 0.000 2.440 82 A HA 0.759 5.079 4.320 -0.000 0.000 0.251 82 A C 0.508 178.079 177.584 -0.022 0.000 1.089 82 A CA 0.015 52.023 52.037 -0.049 0.000 0.779 82 A CB 0.226 19.213 19.000 -0.022 0.000 1.022 82 A HN 1.222 nan 8.150 nan 0.000 0.492 83 A N 3.560 126.368 122.820 -0.020 0.000 2.356 83 A HA 0.762 5.082 4.320 -0.000 0.000 0.323 83 A C -1.910 175.700 177.584 0.043 0.000 1.119 83 A CA -1.834 50.207 52.037 0.007 0.000 0.790 83 A CB 0.875 19.869 19.000 -0.009 0.000 1.273 83 A HN 0.491 nan 8.150 nan 0.000 0.452 84 P HA -0.201 nan 4.420 nan 0.000 0.218 84 P C 1.454 178.811 177.300 0.095 0.000 1.146 84 P CA 2.203 65.357 63.100 0.090 0.000 0.820 84 P CB 0.123 31.874 31.700 0.084 0.000 0.778 85 S N -1.611 114.135 115.700 0.077 0.000 2.555 85 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 85 S C 1.649 176.321 174.600 0.121 0.000 0.978 85 S CA 0.657 58.909 58.200 0.086 0.000 0.934 85 S CB -0.865 62.375 63.200 0.068 0.000 0.766 85 S HN 0.284 nan 8.310 nan 0.000 0.533 86 Q N 1.067 120.947 119.800 0.134 0.000 2.360 86 Q HA 0.146 4.486 4.340 -0.000 0.000 0.202 86 Q C -0.303 175.874 176.000 0.295 0.000 0.915 86 Q CA 0.052 55.999 55.803 0.240 0.000 0.943 86 Q CB 0.098 28.929 28.738 0.155 0.000 1.064 86 Q HN 0.394 nan 8.270 nan 0.000 0.511 87 T N 0.917 115.589 114.554 0.196 0.000 2.734 87 T HA 0.131 4.481 4.350 -0.000 0.000 0.269 87 T C -0.218 174.557 174.700 0.124 0.000 0.964 87 T CA 0.285 62.493 62.100 0.180 0.000 1.226 87 T CB 0.092 69.052 68.868 0.154 0.000 0.910 87 T HN 0.034 nan 8.240 nan 0.000 0.534 88 S N 2.193 117.957 115.700 0.107 0.000 2.727 88 S HA 0.608 5.078 4.470 -0.000 0.000 0.278 88 S C -1.196 173.315 174.600 -0.147 0.000 1.186 88 S CA -0.765 57.363 58.200 -0.121 0.000 0.836 88 S CB 1.203 64.129 63.200 -0.456 0.000 1.186 88 S HN 0.327 nan 8.310 nan 0.000 0.499 89 V N 2.744 122.498 119.914 -0.266 0.000 2.370 89 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 89 V C -1.424 174.379 176.094 -0.485 0.000 1.029 89 V CA -0.340 61.770 62.300 -0.315 0.000 0.870 89 V CB 0.442 32.095 31.823 -0.284 0.000 0.984 89 V HN 0.748 nan 8.190 nan 0.000 0.451 90 Y N 4.385 124.498 120.300 -0.312 0.000 2.331 90 Y HA 0.658 5.208 4.550 -0.000 0.000 0.338 90 Y C -0.363 175.470 175.900 -0.111 0.000 0.992 90 Y CA -0.704 57.353 58.100 -0.071 0.000 1.121 90 Y CB 1.481 39.967 38.460 0.043 0.000 1.184 90 Y HN 0.508 nan 8.280 nan 0.000 0.469 91 F N 2.047 122.309 119.950 0.520 0.000 2.467 91 F HA 0.428 4.955 4.527 -0.000 0.000 0.336 91 F C 0.076 176.007 175.800 0.219 0.000 1.123 91 F CA -1.019 57.209 58.000 0.380 0.000 0.964 91 F CB 1.019 40.225 39.000 0.344 0.000 1.136 91 F HN 0.440 nan 8.300 nan 0.000 0.447 92 c N 3.406 121.947 118.600 -0.098 0.000 2.536 92 c HA 0.889 5.459 4.570 -0.000 0.000 0.396 92 c C 0.085 174.102 174.090 -0.121 0.000 1.279 92 c CA -0.122 55.775 56.329 -0.720 0.000 2.148 92 c CB -0.804 41.162 42.510 -0.906 0.000 2.584 92 c HN 0.926 nan 8.230 nan 0.000 0.579 93 A N 3.807 126.531 122.820 -0.161 0.000 2.498 93 A HA 0.879 5.199 4.320 -0.000 0.000 0.298 93 A C -0.536 176.966 177.584 -0.136 0.000 1.075 93 A CA -0.072 51.823 52.037 -0.238 0.000 0.714 93 A CB 1.673 20.342 19.000 -0.551 0.000 1.299 93 A HN 1.619 nan 8.150 nan 0.000 0.407 94 S N 1.082 116.719 115.700 -0.106 0.000 2.588 94 S HA 0.907 5.377 4.470 -0.000 0.000 0.275 94 S C -0.812 173.778 174.600 -0.017 0.000 1.130 94 S CA -0.713 57.506 58.200 0.032 0.000 0.855 94 S CB 2.020 65.329 63.200 0.183 0.000 1.116 94 S HN 1.317 nan 8.310 nan 0.000 0.472 95 R N 1.206 121.594 120.500 -0.185 0.000 2.604 95 R HA 0.377 4.717 4.340 -0.000 0.000 0.261 95 R C -2.781 173.105 176.300 -0.690 0.000 1.080 95 R CA -1.583 54.159 56.100 -0.597 0.000 0.917 95 R CB 1.589 31.569 30.300 -0.533 0.000 1.252 95 R HN 0.470 nan 8.270 nan 0.000 0.456 96 P HA -0.042 nan 4.420 nan 0.000 0.217 96 P C 0.778 178.004 177.300 -0.123 0.000 1.150 96 P CA 2.126 64.972 63.100 -0.423 0.000 0.832 96 P CB 0.233 31.772 31.700 -0.269 0.000 0.787 97 G N -0.786 107.962 108.800 -0.086 0.000 2.720 97 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.293 97 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.293 97 G C 0.438 175.339 174.900 0.002 0.000 1.256 97 G CA 0.361 45.487 45.100 0.044 0.000 0.974 97 G HN 0.277 nan 8.290 nan 0.000 0.551 98 L N 2.555 123.784 121.223 0.008 0.000 2.638 98 L HA 0.708 5.048 4.340 -0.000 0.000 0.232 98 L C 2.232 179.102 176.870 -0.000 0.000 1.099 98 L CA 1.140 55.981 54.840 0.001 0.000 0.883 98 L CB -0.433 41.628 42.059 0.003 0.000 1.136 98 L HN 1.002 nan 8.230 nan 0.000 0.492 99 A N -0.695 122.128 122.820 0.005 0.000 2.366 99 A HA 0.553 4.873 4.320 -0.000 0.000 0.250 99 A C 1.030 178.623 177.584 0.015 0.000 1.099 99 A CA 0.348 52.397 52.037 0.020 0.000 0.794 99 A CB -0.263 18.766 19.000 0.048 0.000 1.056 99 A HN 0.291 nan 8.150 nan 0.000 0.499 100 G N -1.304 107.515 108.800 0.031 0.000 2.582 100 G HA2 0.619 4.579 3.960 -0.000 0.000 0.232 100 G HA3 0.619 4.579 3.960 -0.000 0.000 0.232 100 G C 0.758 175.690 174.900 0.053 0.000 1.458 100 G CA 0.164 45.281 45.100 0.029 0.000 1.062 100 G HN 2.338 nan 8.290 nan 0.000 0.566 101 G N -1.235 107.597 108.800 0.053 0.000 2.750 101 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.228 101 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.228 101 G C 0.002 174.942 174.900 0.066 0.000 1.367 101 G CA -0.070 45.077 45.100 0.079 0.000 0.871 101 G HN 0.695 nan 8.290 nan 0.000 0.560 102 R N 1.678 122.240 120.500 0.103 0.000 2.421 102 R HA 0.293 4.633 4.340 -0.000 0.000 0.305 102 R C -1.460 174.836 176.300 -0.006 0.000 1.039 102 R CA -0.607 55.536 56.100 0.072 0.000 1.003 102 R CB 0.544 30.930 30.300 0.144 0.000 0.959 102 R HN 0.437 nan 8.270 nan 0.000 0.427 106 Q N 2.106 121.511 119.800 -0.658 0.000 2.241 106 Q HA 0.443 4.783 4.340 -0.000 0.000 0.254 106 Q C -1.597 174.011 176.000 -0.654 0.000 0.917 106 Q CA -0.382 55.031 55.803 -0.650 0.000 0.919 106 Q CB 0.726 29.166 28.738 -0.498 0.000 1.237 106 Q HN 0.422 nan 8.270 nan 0.000 0.434 107 Y N 2.346 122.540 120.300 -0.177 0.000 2.524 107 Y HA 0.504 5.054 4.550 -0.000 0.000 0.344 107 Y C -0.868 174.894 175.900 -0.230 0.000 1.012 107 Y CA -1.053 56.989 58.100 -0.096 0.000 1.068 107 Y CB 1.268 39.732 38.460 0.007 0.000 1.249 107 Y HN 0.570 nan 8.280 nan 0.000 0.468 108 F N 0.285 120.307 119.950 0.121 0.000 2.470 108 F HA 0.672 5.199 4.527 0.000 0.000 0.329 108 F C 0.959 176.797 175.800 0.063 0.000 1.072 108 F CA -0.722 57.298 58.000 0.033 0.000 0.989 108 F CB 1.365 40.295 39.000 -0.117 0.000 1.193 108 F HN 0.603 nan 8.300 nan 0.000 0.481 109 G N 1.397 110.366 108.800 0.282 0.000 2.599 109 G HA2 0.319 4.279 3.960 -0.000 0.000 0.264 109 G HA3 0.319 4.279 3.960 -0.000 0.000 0.264 109 G C -1.966 173.122 174.900 0.313 0.000 1.200 109 G CA -1.067 44.162 45.100 0.215 0.000 0.896 109 G HN 0.466 nan 8.290 nan 0.000 0.536 110 P HA 0.161 nan 4.420 nan 0.000 0.236 110 P C 0.782 178.195 177.300 0.188 0.000 1.177 110 P CA 1.092 64.303 63.100 0.185 0.000 0.773 110 P CB 0.277 32.019 31.700 0.070 0.000 0.878 111 G N -0.956 107.905 108.800 0.102 0.000 2.650 111 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 111 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 111 G C -1.027 173.700 174.900 -0.289 0.000 1.205 111 G CA -0.810 44.130 45.100 -0.267 0.000 0.781 111 G HN 0.077 nan 8.290 nan 0.000 0.648 112 T N 2.337 116.711 114.554 -0.301 0.000 2.847 112 T HA 0.514 4.864 4.350 -0.000 0.000 0.291 112 T C 0.447 174.982 174.700 -0.275 0.000 0.998 112 T CA -0.686 61.247 62.100 -0.280 0.000 0.967 112 T CB 1.098 69.908 68.868 -0.097 0.000 0.954 112 T HN 0.630 nan 8.240 nan 0.000 0.441 113 R N 2.540 122.763 120.500 -0.462 0.000 2.296 113 R HA 0.383 4.723 4.340 -0.000 0.000 0.323 113 R C -0.620 175.601 176.300 -0.132 0.000 1.067 113 R CA -0.594 55.335 56.100 -0.286 0.000 0.946 113 R CB 0.451 30.533 30.300 -0.363 0.000 0.991 113 R HN 0.378 nan 8.270 nan 0.000 0.448 114 L N 2.578 123.873 121.223 0.121 0.000 2.346 114 L HA 0.480 4.820 4.340 -0.000 0.000 0.276 114 L C -0.457 176.579 176.870 0.276 0.000 1.006 114 L CA 0.117 55.081 54.840 0.205 0.000 0.817 114 L CB 2.225 44.392 42.059 0.180 0.000 1.272 114 L HN 0.472 nan 8.230 nan 0.000 0.421 115 T N 1.941 116.661 114.554 0.276 0.000 2.768 115 T HA 0.819 5.169 4.350 -0.000 0.000 0.268 115 T C -0.717 174.071 174.700 0.146 0.000 0.969 115 T CA -0.399 61.795 62.100 0.157 0.000 1.008 115 T CB 1.596 70.438 68.868 -0.042 0.000 1.371 115 T HN 0.846 nan 8.240 nan 0.000 0.587 116 T N -0.811 113.861 114.554 0.197 0.000 2.886 116 T HA 0.168 4.518 4.350 -0.000 0.000 0.341 116 T C -0.249 174.527 174.700 0.126 0.000 1.839 116 T CA -0.448 61.777 62.100 0.209 0.000 1.052 116 T CB 0.814 69.873 68.868 0.319 0.000 1.715 116 T HN 0.626 nan 8.240 nan 0.000 0.504 117 E N 1.038 121.290 120.200 0.087 0.000 2.107 117 E HA 0.090 4.440 4.350 -0.000 0.000 0.191 117 E C 0.067 176.698 176.600 0.052 0.000 0.982 117 E CA 0.410 56.843 56.400 0.056 0.000 0.809 117 E CB 0.230 29.950 29.700 0.034 0.000 0.756 117 E HN 0.470 nan 8.360 nan 0.000 0.459 118 D N 0.205 120.640 120.400 0.058 0.000 2.649 118 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 118 D C 0.019 176.379 176.300 0.100 0.000 1.112 118 D CA -0.596 53.435 54.000 0.052 0.000 0.850 118 D CB 1.968 42.782 40.800 0.024 0.000 1.399 118 D HN 0.108 nan 8.370 nan 0.000 0.503 119 L N 1.344 122.640 121.223 0.122 0.000 2.629 119 L HA 0.347 4.687 4.340 -0.000 0.000 0.230 119 L C 0.804 177.848 176.870 0.291 0.000 1.151 119 L CA -0.201 54.765 54.840 0.209 0.000 0.924 119 L CB 0.059 42.248 42.059 0.217 0.000 1.137 119 L HN 0.106 nan 8.230 nan 0.000 0.457 120 K N 0.274 120.770 120.400 0.161 0.000 2.525 120 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 120 K C 0.793 177.482 176.600 0.147 0.000 1.029 120 K CA 0.140 56.513 56.287 0.144 0.000 1.029 120 K CB -0.053 32.402 32.500 -0.075 0.000 0.814 120 K HN 0.469 nan 8.250 nan 0.000 0.503 121 N N 1.070 119.875 118.700 0.175 0.000 2.512 121 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 121 N C 0.188 175.935 175.510 0.396 0.000 1.073 121 N CA 0.440 53.614 53.050 0.206 0.000 0.911 121 N CB 0.227 38.684 38.487 -0.051 0.000 0.964 121 N HN -0.068 nan 8.380 nan 0.000 0.447 122 V N 1.954 122.061 119.914 0.322 0.000 2.488 122 V HA 0.204 4.324 4.120 -0.000 0.000 0.277 122 V C -0.292 175.867 176.094 0.108 0.000 1.046 122 V CA 0.073 62.604 62.300 0.386 0.000 0.986 122 V CB -0.095 31.903 31.823 0.293 0.000 0.989 122 V HN -0.053 nan 8.190 nan 0.000 0.475 123 F N 5.962 126.077 119.950 0.275 0.000 2.569 123 F HA 0.563 5.090 4.527 -0.000 0.000 0.312 123 F C -2.245 173.389 175.800 -0.276 0.000 1.109 123 F CA -2.148 55.886 58.000 0.058 0.000 0.919 123 F CB 2.898 41.945 39.000 0.079 0.000 1.211 123 F HN 0.322 nan 8.300 nan 0.000 0.446 124 P HA 0.245 nan 4.420 nan 0.000 0.276 124 P C -2.837 174.214 177.300 -0.414 0.000 1.252 124 P CA -1.702 60.885 63.100 -0.854 0.000 0.802 124 P CB 0.607 32.057 31.700 -0.417 0.000 1.035 125 P HA 0.328 nan 4.420 nan 0.000 0.281 125 P C -0.520 176.741 177.300 -0.065 0.000 1.249 125 P CA -0.217 62.819 63.100 -0.107 0.000 0.810 125 P CB 0.916 32.457 31.700 -0.264 0.000 1.008 126 E N 0.164 120.380 120.200 0.026 0.000 2.216 126 E HA 0.426 4.776 4.350 -0.000 0.000 0.279 126 E C -0.895 175.718 176.600 0.021 0.000 0.997 126 E CA -0.814 55.594 56.400 0.013 0.000 0.817 126 E CB 1.217 30.936 29.700 0.032 0.000 1.096 126 E HN 0.129 nan 8.360 nan 0.000 0.393 127 V N 2.235 122.144 119.914 -0.009 0.000 2.531 127 V HA 0.700 4.820 4.120 -0.000 0.000 0.301 127 V C -0.720 175.362 176.094 -0.020 0.000 1.034 127 V CA -0.652 61.637 62.300 -0.018 0.000 0.865 127 V CB 1.572 33.352 31.823 -0.071 0.000 0.995 127 V HN 0.747 nan 8.190 nan 0.000 0.424 128 A N 4.291 127.117 122.820 0.009 0.000 2.393 128 A HA 0.864 5.184 4.320 -0.000 0.000 0.306 128 A C -1.039 176.525 177.584 -0.034 0.000 1.050 128 A CA -0.581 51.412 52.037 -0.072 0.000 0.724 128 A CB 1.958 20.855 19.000 -0.171 0.000 1.248 128 A HN 0.615 nan 8.150 nan 0.000 0.424 129 V N 2.998 122.862 119.914 -0.084 0.000 2.383 129 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 129 V C -0.610 175.447 176.094 -0.062 0.000 1.036 129 V CA 0.051 62.378 62.300 0.045 0.000 0.889 129 V CB 0.331 32.220 31.823 0.110 0.000 0.985 129 V HN 0.702 nan 8.190 nan 0.000 0.459 130 F N 2.724 122.724 119.950 0.084 0.000 2.378 130 F HA 0.491 5.018 4.527 -0.000 0.000 0.325 130 F C 0.780 176.573 175.800 -0.012 0.000 1.097 130 F CA -0.560 57.466 58.000 0.043 0.000 1.079 130 F CB 1.012 40.028 39.000 0.026 0.000 1.240 130 F HN 0.414 nan 8.300 nan 0.000 0.519 131 E N 1.619 121.892 120.200 0.121 0.000 2.183 131 E HA 0.346 4.696 4.350 -0.000 0.000 0.271 131 E C -2.373 174.116 176.600 -0.185 0.000 0.919 131 E CA -2.143 54.210 56.400 -0.079 0.000 0.781 131 E CB 1.196 30.957 29.700 0.102 0.000 1.140 131 E HN 0.232 nan 8.360 nan 0.000 0.402 132 P HA -0.118 nan 4.420 nan 0.000 0.263 132 P C -0.520 176.661 177.300 -0.198 0.000 1.168 132 P CA 0.356 63.188 63.100 -0.447 0.000 0.759 132 P CB 0.491 31.679 31.700 -0.854 0.000 0.782 133 S N 1.606 117.235 115.700 -0.118 0.000 2.549 133 S HA 0.014 4.484 4.470 -0.000 0.000 0.279 133 S C 1.158 175.750 174.600 -0.013 0.000 1.321 133 S CA -0.335 57.842 58.200 -0.039 0.000 1.054 133 S CB 0.153 63.334 63.200 -0.030 0.000 0.899 133 S HN 0.362 nan 8.310 nan 0.000 0.497 134 E N 3.371 123.589 120.200 0.030 0.000 2.208 134 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 134 E C 2.104 178.731 176.600 0.046 0.000 0.988 134 E CA 0.936 57.371 56.400 0.059 0.000 0.828 134 E CB -0.170 29.575 29.700 0.075 0.000 0.763 134 E HN 0.766 nan 8.360 nan 0.000 0.478 135 A N 1.612 124.449 122.820 0.027 0.000 2.015 135 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 135 A C 2.075 179.684 177.584 0.040 0.000 1.163 135 A CA 1.286 53.335 52.037 0.020 0.000 0.646 135 A CB -0.278 18.717 19.000 -0.009 0.000 0.806 135 A HN 0.217 nan 8.150 nan 0.000 0.448 136 E N -0.110 120.106 120.200 0.026 0.000 2.046 136 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 136 E C 1.879 178.507 176.600 0.047 0.000 0.982 136 E CA 0.889 57.310 56.400 0.035 0.000 0.800 136 E CB -0.172 29.516 29.700 -0.021 0.000 0.756 136 E HN 0.646 nan 8.360 nan 0.000 0.449 137 I N 0.626 121.216 120.570 0.033 0.000 2.208 137 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 137 I C 2.668 178.828 176.117 0.072 0.000 1.097 137 I CA 1.096 62.428 61.300 0.055 0.000 1.363 137 I CB -0.232 37.820 38.000 0.085 0.000 1.051 137 I HN 0.104 nan 8.210 nan 0.000 0.413 138 S N -0.958 114.792 115.700 0.083 0.000 2.428 138 S HA -0.206 4.264 4.470 -0.000 0.000 0.230 138 S C 1.974 176.647 174.600 0.123 0.000 1.014 138 S CA 1.171 59.425 58.200 0.090 0.000 0.957 138 S CB -0.205 63.043 63.200 0.080 0.000 0.784 138 S HN 0.507 nan 8.310 nan 0.000 0.499 139 H N 0.261 119.337 119.070 0.009 0.000 2.451 139 H HA 0.176 4.732 4.556 -0.000 0.000 0.294 139 H C 2.114 177.443 175.328 0.001 0.000 1.028 139 H CA 1.919 57.969 56.048 0.004 0.000 1.349 139 H CB 0.027 29.788 29.762 -0.002 0.000 1.444 139 H HN 0.486 nan 8.280 nan 0.000 0.538 140 T N -3.030 111.516 114.554 -0.014 0.000 2.971 140 T HA 0.118 4.468 4.350 -0.000 0.000 0.252 140 T C 0.732 175.406 174.700 -0.042 0.000 1.022 140 T CA 0.280 62.333 62.100 -0.078 0.000 0.980 140 T CB 0.210 69.057 68.868 -0.036 0.000 1.044 140 T HN 0.356 nan 8.240 nan 0.000 0.501 141 Q N 0.172 119.969 119.800 -0.005 0.000 2.494 141 Q HA -0.152 4.188 4.340 -0.000 0.000 0.266 141 Q C -0.675 175.337 176.000 0.021 0.000 1.053 141 Q CA 0.840 56.653 55.803 0.017 0.000 1.029 141 Q CB -1.444 27.300 28.738 0.009 0.000 1.423 141 Q HN 0.607 nan 8.270 nan 0.000 0.516 142 K N -0.747 119.657 120.400 0.007 0.000 2.508 142 K HA 0.819 5.139 4.320 -0.000 0.000 0.260 142 K C -1.363 175.212 176.600 -0.042 0.000 0.949 142 K CA -0.242 56.039 56.287 -0.010 0.000 0.834 142 K CB 2.041 34.520 32.500 -0.034 0.000 1.365 142 K HN 0.075 nan 8.250 nan 0.000 0.437 143 A N 1.504 124.274 122.820 -0.083 0.000 2.410 143 A HA 0.400 4.720 4.320 -0.000 0.000 0.289 143 A C -0.933 176.476 177.584 -0.292 0.000 1.200 143 A CA -0.623 51.287 52.037 -0.212 0.000 0.751 143 A CB 0.752 19.603 19.000 -0.247 0.000 1.161 143 A HN 0.517 nan 8.150 nan 0.000 0.459 144 T N 3.467 117.854 114.554 -0.279 0.000 2.728 144 T HA 0.467 4.817 4.350 -0.000 0.000 0.296 144 T C -0.109 174.386 174.700 -0.341 0.000 0.940 144 T CA 0.101 62.038 62.100 -0.271 0.000 1.013 144 T CB 0.098 68.863 68.868 -0.172 0.000 0.912 144 T HN 0.394 nan 8.240 nan 0.000 0.484 145 L N 4.400 125.379 121.223 -0.406 0.000 2.276 145 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 145 L C 0.369 177.201 176.870 -0.064 0.000 1.061 145 L CA -0.662 53.991 54.840 -0.313 0.000 0.807 145 L CB 1.174 42.971 42.059 -0.438 0.000 1.177 145 L HN 0.511 nan 8.230 nan 0.000 0.429 146 V N 0.692 120.680 119.914 0.124 0.000 2.732 146 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 146 V C -0.572 175.788 176.094 0.443 0.000 1.053 146 V CA -0.769 61.689 62.300 0.264 0.000 0.957 146 V CB 1.734 33.620 31.823 0.105 0.000 1.018 146 V HN 0.906 nan 8.190 nan 0.000 0.452 147 c N 5.507 124.358 118.600 0.418 0.000 2.408 147 c HA 0.720 5.290 4.570 -0.000 0.000 0.321 147 c C -0.524 173.688 174.090 0.204 0.000 1.245 147 c CA -0.590 55.888 56.329 0.249 0.000 1.523 147 c CB 0.301 42.781 42.510 -0.050 0.000 2.178 147 c HN 1.048 nan 8.230 nan 0.000 0.488 148 L N 5.701 127.067 121.223 0.238 0.000 2.316 148 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 148 L C 0.395 177.354 176.870 0.149 0.000 1.006 148 L CA -0.177 54.786 54.840 0.206 0.000 0.836 148 L CB 1.350 43.583 42.059 0.290 0.000 1.221 148 L HN 0.898 nan 8.230 nan 0.000 0.418 149 A N 2.892 125.792 122.820 0.134 0.000 2.269 149 A HA 0.649 4.969 4.320 -0.000 0.000 0.302 149 A C 0.162 177.931 177.584 0.308 0.000 1.266 149 A CA -0.277 51.843 52.037 0.138 0.000 0.894 149 A CB 0.372 19.387 19.000 0.025 0.000 1.147 149 A HN 0.651 nan 8.150 nan 0.000 0.537 150 T N -0.961 113.750 114.554 0.262 0.000 2.916 150 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 150 T C 0.698 175.530 174.700 0.221 0.000 1.055 150 T CA 0.042 62.283 62.100 0.236 0.000 1.009 150 T CB 1.515 70.453 68.868 0.118 0.000 1.118 150 T HN 2.283 nan 8.240 nan 0.000 0.497 151 G N 1.069 109.914 108.800 0.076 0.000 2.136 151 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.242 151 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.242 151 G C -0.173 174.759 174.900 0.053 0.000 0.989 151 G CA 0.182 45.270 45.100 -0.021 0.000 0.682 151 G HN 1.344 nan 8.290 nan 0.000 0.522 152 F N -0.833 119.163 119.950 0.077 0.000 2.397 152 F HA 0.849 5.376 4.527 -0.000 0.000 0.331 152 F C -0.257 175.789 175.800 0.410 0.000 1.090 152 F CA -2.869 55.216 58.000 0.141 0.000 1.065 152 F CB 1.085 40.095 39.000 0.017 0.000 1.184 152 F HN 0.164 nan 8.300 nan 0.000 0.499 153 Y N 3.871 124.457 120.300 0.476 0.000 2.441 153 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 153 Y C -2.953 173.255 175.900 0.512 0.000 1.061 153 Y CA -2.433 55.942 58.100 0.458 0.000 1.032 153 Y CB 2.478 41.139 38.460 0.336 0.000 1.266 153 Y HN 0.536 nan 8.280 nan 0.000 0.441 154 P HA 0.131 nan 4.420 nan 0.000 0.282 154 P C -0.669 176.534 177.300 -0.161 0.000 1.287 154 P CA -0.189 62.513 63.100 -0.663 0.000 0.792 154 P CB 0.925 31.980 31.700 -1.076 0.000 1.163 155 D N -1.645 118.489 120.400 -0.444 0.000 2.977 155 D HA -0.056 4.584 4.640 -0.000 0.000 0.241 155 D C -0.347 176.066 176.300 0.188 0.000 1.206 155 D CA 0.147 54.026 54.000 -0.201 0.000 0.902 155 D CB -1.696 38.558 40.800 -0.910 0.000 1.131 155 D HN 0.448 nan 8.370 nan 0.000 0.447 156 H N -0.050 119.066 119.070 0.077 0.000 2.628 156 H HA 0.385 4.941 4.556 -0.000 0.000 0.250 156 H C -0.136 175.027 175.328 -0.275 0.000 1.442 156 H CA -1.016 54.911 56.048 -0.203 0.000 1.282 156 H CB 0.743 30.330 29.762 -0.292 0.000 1.487 156 H HN 0.131 nan 8.280 nan 0.000 0.544 157 V N -0.031 119.834 119.914 -0.083 0.000 3.040 157 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 157 V C -0.470 175.605 176.094 -0.032 0.000 1.115 157 V CA -1.122 61.112 62.300 -0.109 0.000 0.998 157 V CB 2.823 34.491 31.823 -0.260 0.000 1.042 157 V HN 0.508 nan 8.190 nan 0.000 0.433 158 E N 2.841 123.042 120.200 0.002 0.000 2.218 158 E HA 0.577 4.927 4.350 -0.000 0.000 0.263 158 E C -1.489 175.124 176.600 0.022 0.000 0.879 158 E CA -0.706 55.736 56.400 0.070 0.000 0.762 158 E CB 2.411 32.203 29.700 0.153 0.000 1.166 158 E HN 0.702 nan 8.360 nan 0.000 0.415 159 L N 2.401 123.638 121.223 0.023 0.000 2.309 159 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 159 L C -0.839 176.037 176.870 0.011 0.000 1.036 159 L CA -0.431 54.399 54.840 -0.016 0.000 0.806 159 L CB 1.097 43.132 42.059 -0.040 0.000 1.220 159 L HN 0.577 nan 8.230 nan 0.000 0.429 160 S N 2.483 118.175 115.700 -0.013 0.000 2.564 160 S HA 0.702 5.172 4.470 -0.000 0.000 0.274 160 S C -1.456 173.101 174.600 -0.071 0.000 1.124 160 S CA -0.750 57.438 58.200 -0.020 0.000 0.869 160 S CB 0.886 64.096 63.200 0.018 0.000 1.105 160 S HN 0.611 nan 8.310 nan 0.000 0.472 161 W N 0.453 121.669 121.300 -0.140 0.000 2.573 161 W HA 0.655 5.315 4.660 -0.000 0.000 0.326 161 W C -1.496 174.892 176.519 -0.219 0.000 1.049 161 W CA -0.202 57.114 57.345 -0.048 0.000 1.220 161 W CB 1.506 30.942 29.460 -0.040 0.000 1.373 161 W HN 0.710 nan 8.180 nan 0.000 0.507 162 W N 4.568 125.960 121.300 0.154 0.000 2.492 162 W HA 0.431 5.091 4.660 -0.000 0.000 0.287 162 W C -0.436 176.049 176.519 -0.056 0.000 1.008 162 W CA -1.125 56.230 57.345 0.017 0.000 1.557 162 W CB 0.601 30.038 29.460 -0.040 0.000 1.419 162 W HN 0.126 nan 8.180 nan 0.000 0.408 163 V N 2.165 122.141 119.914 0.102 0.000 2.530 163 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 163 V C 0.921 176.977 176.094 -0.064 0.000 1.048 163 V CA -0.102 62.137 62.300 -0.102 0.000 0.997 163 V CB 1.134 32.861 31.823 -0.160 0.000 0.987 163 V HN 0.755 nan 8.190 nan 0.000 0.477 164 N N 3.660 122.268 118.700 -0.152 0.000 2.765 164 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 164 N C 1.125 176.679 175.510 0.073 0.000 1.063 164 N CA 2.150 55.179 53.050 -0.034 0.000 0.862 164 N CB -1.417 37.055 38.487 -0.025 0.000 1.145 164 N HN 1.975 nan 8.380 nan 0.000 0.581 165 G N -0.848 108.032 108.800 0.133 0.000 2.255 165 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.196 165 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.196 165 G C -0.066 175.047 174.900 0.354 0.000 0.998 165 G CA 0.369 45.588 45.100 0.198 0.000 0.656 165 G HN 0.503 nan 8.290 nan 0.000 0.490 166 K N 1.133 121.695 120.400 0.269 0.000 2.182 166 K HA 0.530 4.850 4.320 -0.000 0.000 0.262 166 K C 0.031 176.648 176.600 0.027 0.000 0.957 166 K CA -0.646 55.769 56.287 0.214 0.000 0.842 166 K CB 1.295 33.856 32.500 0.101 0.000 1.099 166 K HN 0.219 nan 8.250 nan 0.000 0.438 167 E N 2.774 122.752 120.200 -0.371 0.000 2.376 167 E HA 0.080 4.430 4.350 -0.000 0.000 0.266 167 E C -0.678 175.611 176.600 -0.520 0.000 1.009 167 E CA -0.539 55.341 56.400 -0.868 0.000 0.902 167 E CB 0.688 29.556 29.700 -1.387 0.000 0.972 167 E HN 0.367 nan 8.360 nan 0.000 0.439 168 V N 2.250 121.882 119.914 -0.469 0.000 2.769 168 V HA 0.422 4.542 4.120 -0.000 0.000 0.312 168 V C -0.406 175.375 176.094 -0.521 0.000 1.058 168 V CA -0.299 61.793 62.300 -0.346 0.000 0.952 168 V CB 1.680 33.424 31.823 -0.132 0.000 1.019 168 V HN 0.886 nan 8.190 nan 0.000 0.445 169 H N 0.687 119.712 119.070 -0.075 0.000 3.091 169 H HA 0.250 4.806 4.556 -0.000 0.000 0.249 169 H C 2.005 177.297 175.328 -0.060 0.000 0.985 169 H CA 0.915 56.928 56.048 -0.057 0.000 1.177 169 H CB 0.808 30.535 29.762 -0.059 0.000 1.456 169 H HN 0.672 nan 8.280 nan 0.000 0.467 170 S N -0.139 115.575 115.700 0.022 0.000 2.414 170 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 170 S C 2.190 176.753 174.600 -0.061 0.000 1.022 170 S CA 0.988 59.177 58.200 -0.018 0.000 0.958 170 S CB -0.062 63.114 63.200 -0.039 0.000 0.797 170 S HN 0.588 nan 8.310 nan 0.000 0.493 171 G N 0.633 109.371 108.800 -0.104 0.000 2.838 171 G HA2 0.186 4.146 3.960 -0.000 0.000 0.210 171 G HA3 0.186 4.146 3.960 -0.000 0.000 0.210 171 G C 0.325 175.132 174.900 -0.155 0.000 1.153 171 G CA -0.046 44.970 45.100 -0.141 0.000 0.778 171 G HN 0.390 nan 8.290 nan 0.000 0.539 172 V N 1.337 121.175 119.914 -0.128 0.000 2.461 172 V HA 0.635 4.755 4.120 -0.000 0.000 0.275 172 V C -0.311 175.778 176.094 -0.009 0.000 1.047 172 V CA -0.503 61.734 62.300 -0.105 0.000 0.955 172 V CB 1.463 33.260 31.823 -0.045 0.000 0.988 172 V HN 0.082 nan 8.190 nan 0.000 0.471 173 S N 5.336 121.039 115.700 0.004 0.000 2.520 173 S HA 0.547 5.017 4.470 -0.000 0.000 0.324 173 S C -0.060 174.598 174.600 0.097 0.000 1.069 173 S CA -0.487 57.739 58.200 0.042 0.000 1.121 173 S CB 0.508 63.718 63.200 0.017 0.000 0.971 173 S HN 0.956 nan 8.310 nan 0.000 0.463 174 T N 3.956 118.580 114.554 0.117 0.000 2.922 174 T HA 0.313 4.663 4.350 -0.000 0.000 0.285 174 T C -0.310 174.452 174.700 0.104 0.000 1.005 174 T CA -0.660 61.523 62.100 0.138 0.000 1.061 174 T CB 0.680 69.634 68.868 0.144 0.000 1.007 174 T HN 0.568 nan 8.240 nan 0.000 0.502 175 D N 3.090 123.554 120.400 0.107 0.000 2.443 175 D HA 0.082 4.722 4.640 -0.000 0.000 0.239 175 D C -0.901 175.454 176.300 0.092 0.000 1.136 175 D CA -1.406 52.650 54.000 0.093 0.000 0.879 175 D CB 1.264 42.126 40.800 0.102 0.000 1.195 175 D HN 0.294 nan 8.370 nan 0.000 0.443 176 P HA -0.111 nan 4.420 nan 0.000 0.221 176 P C 0.171 177.522 177.300 0.084 0.000 1.150 176 P CA 0.973 64.117 63.100 0.073 0.000 0.800 176 P CB 0.703 32.436 31.700 0.056 0.000 0.787 177 Q N -0.984 118.871 119.800 0.092 0.000 2.353 177 Q HA 0.446 4.786 4.340 -0.000 0.000 0.275 177 Q C -2.870 173.202 176.000 0.120 0.000 1.029 177 Q CA -1.932 53.930 55.803 0.098 0.000 0.848 177 Q CB 2.099 30.886 28.738 0.081 0.000 1.390 177 Q HN -0.186 nan 8.270 nan 0.000 0.401 178 P HA 0.191 nan 4.420 nan 0.000 0.271 178 P C -1.355 176.066 177.300 0.200 0.000 1.233 178 P CA -0.404 62.807 63.100 0.184 0.000 0.789 178 P CB 0.438 32.252 31.700 0.189 0.000 0.951 179 L N 0.462 121.812 121.223 0.212 0.000 2.329 179 L HA 0.451 4.791 4.340 -0.000 0.000 0.279 179 L C -0.354 176.591 176.870 0.124 0.000 1.014 179 L CA -0.738 54.198 54.840 0.161 0.000 0.814 179 L CB 1.346 43.457 42.059 0.087 0.000 1.257 179 L HN 0.132 nan 8.230 nan 0.000 0.424 180 K N 3.669 124.086 120.400 0.028 0.000 2.379 180 K HA 0.086 4.406 4.320 -0.000 0.000 0.284 180 K C 0.358 176.859 176.600 -0.165 0.000 1.044 180 K CA -0.009 56.152 56.287 -0.209 0.000 0.974 180 K CB 1.011 33.406 32.500 -0.175 0.000 0.962 180 K HN 0.730 nan 8.250 nan 0.000 0.474 181 E N 1.567 121.631 120.200 -0.226 0.000 2.112 181 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 181 E C 0.054 176.574 176.600 -0.134 0.000 0.979 181 E CA 0.853 57.161 56.400 -0.154 0.000 0.814 181 E CB 0.345 29.946 29.700 -0.164 0.000 0.762 181 E HN 0.378 nan 8.360 nan 0.000 0.460 182 Q N 0.697 120.399 119.800 -0.164 0.000 2.788 182 Q HA 0.174 4.514 4.340 -0.000 0.000 0.261 182 Q C -2.355 173.577 176.000 -0.113 0.000 1.029 182 Q CA -1.795 53.934 55.803 -0.124 0.000 0.848 182 Q CB 1.243 29.906 28.738 -0.125 0.000 1.185 182 Q HN 0.135 nan 8.270 nan 0.000 0.482 183 P HA 0.135 nan 4.420 nan 0.000 0.231 183 P C 0.038 177.311 177.300 -0.044 0.000 1.756 183 P CA 0.324 63.385 63.100 -0.065 0.000 0.990 183 P CB 0.155 31.831 31.700 -0.041 0.000 1.973 184 A N 1.280 124.071 122.820 -0.050 0.000 2.212 184 A HA 0.207 4.527 4.320 -0.000 0.000 0.169 184 A C 0.413 177.976 177.584 -0.035 0.000 1.802 184 A CA 0.005 52.021 52.037 -0.034 0.000 1.344 184 A CB -0.024 18.955 19.000 -0.035 0.000 1.566 184 A HN 0.261 nan 8.150 nan 0.000 0.419 185 L N 0.649 121.839 121.223 -0.054 0.000 2.343 185 L HA 0.442 4.782 4.340 -0.000 0.000 0.275 185 L C 0.870 177.713 176.870 -0.046 0.000 1.056 185 L CA -0.700 54.107 54.840 -0.055 0.000 0.804 185 L CB 0.888 42.898 42.059 -0.081 0.000 1.203 185 L HN 0.253 nan 8.230 nan 0.000 0.440 186 N N -0.055 118.630 118.700 -0.025 0.000 2.188 186 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 186 N C 0.221 175.738 175.510 0.011 0.000 1.018 186 N CA 0.984 54.042 53.050 0.013 0.000 0.858 186 N CB 0.124 38.626 38.487 0.025 0.000 0.989 186 N HN 0.623 nan 8.380 nan 0.000 0.426 187 D N 0.250 120.588 120.400 -0.104 0.000 2.491 187 D HA 0.038 4.678 4.640 -0.000 0.000 0.228 187 D C -0.226 175.848 176.300 -0.375 0.000 1.183 187 D CA 0.101 53.903 54.000 -0.330 0.000 0.827 187 D CB 0.041 40.624 40.800 -0.362 0.000 0.989 187 D HN 0.058 nan 8.370 nan 0.000 0.494 188 S N 0.550 116.121 115.700 -0.215 0.000 2.549 188 S HA 0.103 4.573 4.470 -0.000 0.000 0.286 188 S C 0.640 175.018 174.600 -0.371 0.000 1.314 188 S CA -0.254 57.782 58.200 -0.274 0.000 1.062 188 S CB 0.912 63.950 63.200 -0.271 0.000 0.865 188 S HN 0.102 nan 8.310 nan 0.000 0.498 189 R N 1.911 122.206 120.500 -0.341 0.000 2.577 189 R HA 0.429 4.769 4.340 -0.000 0.000 0.269 189 R C -0.964 175.019 176.300 -0.529 0.000 1.084 189 R CA -0.266 55.657 56.100 -0.296 0.000 1.163 189 R CB 0.520 30.679 30.300 -0.235 0.000 1.100 189 R HN 0.654 nan 8.270 nan 0.000 0.547 190 Y N -0.700 119.333 120.300 -0.444 0.000 2.549 190 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 190 Y C 0.011 175.419 175.900 -0.819 0.000 1.053 190 Y CA -0.821 56.857 58.100 -0.703 0.000 1.105 190 Y CB 2.212 40.072 38.460 -1.001 0.000 1.258 190 Y HN 0.590 nan 8.280 nan 0.000 0.478 191 A N 1.860 124.552 122.820 -0.214 0.000 2.498 191 A HA 0.842 5.162 4.320 -0.000 0.000 0.298 191 A C -2.242 175.499 177.584 0.262 0.000 1.075 191 A CA -0.663 51.421 52.037 0.078 0.000 0.714 191 A CB 1.700 20.740 19.000 0.067 0.000 1.299 191 A HN 0.663 nan 8.150 nan 0.000 0.407 192 L N 1.305 122.759 121.223 0.385 0.000 2.455 192 L HA 0.733 5.073 4.340 -0.000 0.000 0.264 192 L C -0.148 176.836 176.870 0.191 0.000 0.968 192 L CA 0.160 55.173 54.840 0.289 0.000 0.827 192 L CB 2.334 44.592 42.059 0.333 0.000 1.317 192 L HN 0.957 nan 8.230 nan 0.000 0.407 193 S N 2.537 118.324 115.700 0.145 0.000 2.503 193 S HA 0.896 5.366 4.470 -0.000 0.000 0.301 193 S C -0.662 174.024 174.600 0.145 0.000 1.087 193 S CA -0.496 57.781 58.200 0.128 0.000 1.042 193 S CB 1.840 65.093 63.200 0.088 0.000 1.043 193 S HN 0.738 nan 8.310 nan 0.000 0.489 194 S N 0.937 116.754 115.700 0.196 0.000 2.632 194 S HA 0.791 5.261 4.470 -0.000 0.000 0.289 194 S C -1.212 173.601 174.600 0.355 0.000 1.115 194 S CA -0.831 57.540 58.200 0.284 0.000 0.889 194 S CB 1.322 64.752 63.200 0.384 0.000 1.116 194 S HN 0.789 nan 8.310 nan 0.000 0.486 195 R N 0.918 121.572 120.500 0.258 0.000 2.740 195 R HA 0.746 5.086 4.340 -0.000 0.000 0.282 195 R C -1.679 174.473 176.300 -0.247 0.000 0.969 195 R CA -0.574 55.558 56.100 0.053 0.000 0.918 195 R CB 1.651 31.939 30.300 -0.020 0.000 1.175 195 R HN 0.469 nan 8.270 nan 0.000 0.464 196 L N 1.790 122.659 121.223 -0.589 0.000 2.446 196 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 196 L C -1.169 175.401 176.870 -0.500 0.000 0.975 196 L CA -0.253 54.092 54.840 -0.825 0.000 0.848 196 L CB 1.475 42.517 42.059 -1.696 0.000 1.225 196 L HN 0.531 nan 8.230 nan 0.000 0.410 197 R N 4.346 124.656 120.500 -0.316 0.000 2.265 197 R HA 0.781 5.121 4.340 -0.000 0.000 0.328 197 R C -1.071 175.138 176.300 -0.152 0.000 0.969 197 R CA -0.521 55.449 56.100 -0.216 0.000 0.832 197 R CB 1.127 31.333 30.300 -0.156 0.000 1.139 197 R HN 0.591 nan 8.270 nan 0.000 0.457 198 V N 0.811 120.667 119.914 -0.097 0.000 3.103 198 V HA 0.626 4.746 4.120 -0.000 0.000 0.318 198 V C 0.196 176.312 176.094 0.037 0.000 1.114 198 V CA -1.103 61.195 62.300 -0.004 0.000 1.020 198 V CB 1.690 33.647 31.823 0.224 0.000 1.085 198 V HN 0.817 nan 8.190 nan 0.000 0.446 199 S N 1.037 116.777 115.700 0.068 0.000 2.593 199 S HA 0.551 5.021 4.470 -0.000 0.000 0.269 199 S C 1.273 175.994 174.600 0.201 0.000 1.334 199 S CA 0.090 58.347 58.200 0.096 0.000 1.015 199 S CB 1.216 64.459 63.200 0.072 0.000 0.912 199 S HN 1.790 nan 8.310 nan 0.000 0.541 200 A N 1.182 124.099 122.820 0.162 0.000 1.969 200 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 200 A C 1.964 179.698 177.584 0.249 0.000 1.169 200 A CA 1.703 53.870 52.037 0.217 0.000 0.635 200 A CB -1.275 17.816 19.000 0.151 0.000 0.810 200 A HN 0.950 nan 8.150 nan 0.000 0.445 201 T N -2.089 112.589 114.554 0.206 0.000 3.535 201 T HA 0.322 4.672 4.350 -0.000 0.000 0.238 201 T C 0.185 175.061 174.700 0.294 0.000 0.909 201 T CA 0.520 62.736 62.100 0.194 0.000 0.928 201 T CB -0.801 68.149 68.868 0.136 0.000 1.134 201 T HN 0.413 nan 8.240 nan 0.000 0.627 202 F N -1.494 118.559 119.950 0.171 0.000 2.706 202 F HA 0.281 4.808 4.527 -0.000 0.000 0.370 202 F C 1.119 177.117 175.800 0.330 0.000 0.828 202 F CA -0.741 57.380 58.000 0.201 0.000 1.028 202 F CB -0.130 38.986 39.000 0.194 0.000 0.981 202 F HN 0.362 nan 8.300 nan 0.000 0.617 203 W N 2.090 123.545 121.300 0.259 0.000 2.476 203 W HA -0.056 4.604 4.660 -0.000 0.000 0.281 203 W C 1.021 177.606 176.519 0.110 0.000 1.230 203 W CA 1.453 58.901 57.345 0.172 0.000 1.287 203 W CB -0.134 29.351 29.460 0.042 0.000 1.108 203 W HN 0.133 nan 8.180 nan 0.000 0.567 204 Q N 0.516 120.314 119.800 -0.003 0.000 2.435 204 Q HA -0.075 4.265 4.340 -0.000 0.000 0.207 204 Q C 0.732 176.650 176.000 -0.136 0.000 0.956 204 Q CA 0.248 55.974 55.803 -0.130 0.000 0.917 204 Q CB -0.295 28.459 28.738 0.026 0.000 0.997 204 Q HN -0.001 nan 8.270 nan 0.000 0.497 205 N N 1.768 120.399 118.700 -0.116 0.000 2.440 205 N HA -0.025 4.715 4.740 -0.000 0.000 0.265 205 N C -1.929 173.498 175.510 -0.139 0.000 1.239 205 N CA -0.946 52.028 53.050 -0.126 0.000 0.909 205 N CB 1.046 39.420 38.487 -0.188 0.000 1.066 205 N HN 0.038 nan 8.380 nan 0.000 0.474 206 P HA 0.073 nan 4.420 nan 0.000 0.249 206 P C 0.524 177.875 177.300 0.085 0.000 1.229 206 P CA 0.549 63.627 63.100 -0.035 0.000 0.788 206 P CB 0.430 32.095 31.700 -0.059 0.000 1.072 207 R N 0.266 120.795 120.500 0.049 0.000 2.173 207 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 207 R C 0.958 177.356 176.300 0.164 0.000 1.035 207 R CA 0.286 56.461 56.100 0.125 0.000 1.004 207 R CB -0.224 30.092 30.300 0.027 0.000 0.917 207 R HN 0.409 nan 8.270 nan 0.000 0.462 208 N N 1.786 120.456 118.700 -0.049 0.000 2.455 208 N HA -0.005 4.735 4.740 -0.000 0.000 0.280 208 N C -0.966 174.309 175.510 -0.392 0.000 1.055 208 N CA -0.262 52.613 53.050 -0.292 0.000 0.961 208 N CB 1.201 39.310 38.487 -0.630 0.000 1.121 208 N HN 0.156 nan 8.380 nan 0.000 0.476 209 H N 2.903 121.529 119.070 -0.740 0.000 2.504 209 H HA 0.261 4.817 4.556 -0.000 0.000 0.322 209 H C -1.361 173.640 175.328 -0.546 0.000 1.055 209 H CA -0.667 54.792 56.048 -0.981 0.000 1.231 209 H CB 0.567 29.467 29.762 -1.436 0.000 1.417 209 H HN 0.411 nan 8.280 nan 0.000 0.472 210 F N 4.586 124.272 119.950 -0.441 0.000 2.415 210 F HA 0.419 4.946 4.527 -0.000 0.000 0.348 210 F C 0.568 176.224 175.800 -0.241 0.000 1.119 210 F CA -0.654 57.261 58.000 -0.141 0.000 1.069 210 F CB 1.324 40.455 39.000 0.218 0.000 1.124 210 F HN 0.416 nan 8.300 nan 0.000 0.472 211 R N 2.749 123.254 120.500 0.008 0.000 2.532 211 R HA 0.540 4.880 4.340 -0.000 0.000 0.297 211 R C -1.697 174.595 176.300 -0.015 0.000 0.984 211 R CA -0.561 55.514 56.100 -0.041 0.000 0.884 211 R CB 1.558 31.757 30.300 -0.168 0.000 1.182 211 R HN 0.854 nan 8.270 nan 0.000 0.442 212 c N 4.470 122.877 118.600 -0.321 0.000 2.285 212 c HA 0.401 4.971 4.570 -0.000 0.000 0.335 212 c C -0.343 173.564 174.090 -0.305 0.000 1.267 212 c CA -0.206 55.709 56.329 -0.689 0.000 1.762 212 c CB 0.732 42.611 42.510 -1.053 0.000 2.365 212 c HN 0.852 nan 8.230 nan 0.000 0.527 213 Q N 5.001 124.702 119.800 -0.165 0.000 2.327 213 Q HA 0.607 4.947 4.340 -0.000 0.000 0.270 213 Q C -1.659 174.301 176.000 -0.068 0.000 1.022 213 Q CA -0.400 55.364 55.803 -0.064 0.000 0.773 213 Q CB 1.745 30.528 28.738 0.074 0.000 1.251 213 Q HN 0.714 nan 8.270 nan 0.000 0.457 214 V N 4.141 123.987 119.914 -0.112 0.000 2.384 214 V HA 0.217 4.337 4.120 -0.000 0.000 0.287 214 V C -0.338 175.684 176.094 -0.120 0.000 1.020 214 V CA -0.714 61.510 62.300 -0.128 0.000 0.850 214 V CB 1.507 33.217 31.823 -0.187 0.000 0.987 214 V HN 0.755 nan 8.190 nan 0.000 0.436 215 Q N 4.196 123.931 119.800 -0.108 0.000 2.274 215 Q HA 0.445 4.785 4.340 -0.000 0.000 0.256 215 Q C -1.322 174.541 176.000 -0.227 0.000 0.927 215 Q CA -0.067 55.631 55.803 -0.176 0.000 0.939 215 Q CB 1.188 29.827 28.738 -0.165 0.000 1.201 215 Q HN 0.572 nan 8.270 nan 0.000 0.426 216 F N 4.408 124.095 119.950 -0.438 0.000 2.443 216 F HA 0.474 5.001 4.527 0.000 0.000 0.335 216 F C -1.539 173.931 175.800 -0.550 0.000 1.104 216 F CA -1.003 56.763 58.000 -0.390 0.000 1.013 216 F CB 0.895 39.751 39.000 -0.240 0.000 1.136 216 F HN 0.577 nan 8.300 nan 0.000 0.470 217 Y N 4.531 124.270 120.300 -0.934 0.000 2.342 217 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 217 Y C 0.584 175.814 175.900 -1.117 0.000 0.965 217 Y CA -0.178 57.463 58.100 -0.765 0.000 1.159 217 Y CB 1.332 39.490 38.460 -0.503 0.000 1.157 217 Y HN 0.755 nan 8.280 nan 0.000 0.486 218 G N 2.237 110.675 108.800 -0.604 0.000 3.291 218 G HA2 0.535 4.495 3.960 -0.000 0.000 0.173 218 G HA3 0.535 4.495 3.960 -0.000 0.000 0.173 218 G C -0.839 174.002 174.900 -0.098 0.000 1.099 218 G CA -0.957 43.915 45.100 -0.380 0.000 0.794 218 G HN 0.402 nan 8.290 nan 0.000 0.651 219 L N 1.146 122.343 121.223 -0.043 0.000 2.456 219 L HA 0.463 4.803 4.340 -0.000 0.000 0.257 219 L C 1.179 178.037 176.870 -0.020 0.000 1.162 219 L CA -0.589 54.241 54.840 -0.016 0.000 0.808 219 L CB 1.434 43.474 42.059 -0.032 0.000 1.136 219 L HN 0.661 nan 8.230 nan 0.000 0.466 220 S N -0.728 114.974 115.700 0.004 0.000 2.690 220 S HA 0.155 4.625 4.470 -0.000 0.000 0.285 220 S C 0.787 175.389 174.600 0.003 0.000 1.135 220 S CA -0.408 57.795 58.200 0.006 0.000 1.020 220 S CB 0.969 64.181 63.200 0.020 0.000 1.159 220 S HN 0.763 nan 8.310 nan 0.000 0.534 221 E N 0.317 120.521 120.200 0.006 0.000 2.208 221 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 221 E C 0.912 177.524 176.600 0.021 0.000 0.988 221 E CA 1.190 57.595 56.400 0.008 0.000 0.828 221 E CB -0.420 29.284 29.700 0.007 0.000 0.763 221 E HN 0.545 nan 8.360 nan 0.000 0.478 222 N N 0.791 119.506 118.700 0.025 0.000 2.236 222 N HA 0.020 4.760 4.740 -0.000 0.000 0.196 222 N C -0.679 174.858 175.510 0.044 0.000 1.114 222 N CA -0.072 52.997 53.050 0.031 0.000 0.859 222 N CB 0.350 38.852 38.487 0.025 0.000 0.982 222 N HN 0.073 nan 8.380 nan 0.000 0.493 223 D N 0.737 121.169 120.400 0.054 0.000 2.345 223 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 223 D C -0.214 176.154 176.300 0.113 0.000 1.108 223 D CA 0.264 54.313 54.000 0.082 0.000 0.894 223 D CB 0.998 41.853 40.800 0.091 0.000 1.203 223 D HN 0.198 nan 8.370 nan 0.000 0.430 224 E N 1.545 121.823 120.200 0.131 0.000 2.216 224 E HA 0.204 4.554 4.350 -0.000 0.000 0.279 224 E C -1.046 175.703 176.600 0.248 0.000 0.997 224 E CA -0.770 55.718 56.400 0.147 0.000 0.817 224 E CB 1.380 31.129 29.700 0.083 0.000 1.096 224 E HN 0.423 nan 8.360 nan 0.000 0.393 225 W N 5.050 126.349 121.300 -0.001 0.000 2.499 225 W HA 0.187 4.846 4.660 -0.000 0.000 0.320 225 W C -0.184 176.329 176.519 -0.009 0.000 1.010 225 W CA -0.495 56.846 57.345 -0.007 0.000 1.267 225 W CB 1.999 31.453 29.460 -0.010 0.000 1.316 225 W HN 0.597 nan 8.180 nan 0.000 0.431 226 T N 2.608 116.887 114.554 -0.458 0.000 3.022 226 T HA -0.037 4.313 4.350 -0.000 0.000 0.250 226 T C 0.435 174.869 174.700 -0.444 0.000 1.060 226 T CA 0.569 62.465 62.100 -0.340 0.000 1.013 226 T CB 0.090 68.817 68.868 -0.236 0.000 0.982 226 T HN 0.420 nan 8.240 nan 0.000 0.508 227 Q N 2.133 121.411 119.800 -0.871 0.000 2.394 227 Q HA 0.135 4.475 4.340 -0.000 0.000 0.248 227 Q C 0.485 176.357 176.000 -0.212 0.000 0.992 227 Q CA 0.170 55.625 55.803 -0.581 0.000 0.888 227 Q CB 0.940 29.205 28.738 -0.789 0.000 1.257 227 Q HN 0.347 nan 8.270 nan 0.000 0.462 228 D N 1.807 122.174 120.400 -0.054 0.000 2.324 228 D HA 0.021 4.661 4.640 -0.000 0.000 0.235 228 D C 0.094 176.473 176.300 0.131 0.000 1.095 228 D CA 0.240 54.269 54.000 0.048 0.000 0.871 228 D CB 0.036 40.848 40.800 0.021 0.000 0.906 228 D HN 0.306 nan 8.370 nan 0.000 0.522 229 R N 0.210 120.845 120.500 0.226 0.000 2.896 229 R HA 0.517 4.857 4.340 -0.000 0.000 0.258 229 R C 0.059 176.515 176.300 0.262 0.000 1.240 229 R CA -0.201 56.055 56.100 0.261 0.000 1.109 229 R CB 0.224 30.725 30.300 0.336 0.000 1.081 229 R HN 0.160 nan 8.270 nan 0.000 0.562 230 A N 1.060 123.952 122.820 0.120 0.000 2.292 230 A HA 0.202 4.522 4.320 -0.000 0.000 0.319 230 A C -0.493 176.918 177.584 -0.288 0.000 1.206 230 A CA -0.513 51.515 52.037 -0.015 0.000 0.835 230 A CB 0.672 19.651 19.000 -0.036 0.000 1.164 230 A HN 0.595 nan 8.150 nan 0.000 0.505 231 K N 4.130 124.209 120.400 -0.535 0.000 2.402 231 K HA 0.081 4.401 4.320 -0.000 0.000 0.279 231 K C -1.955 174.245 176.600 -0.666 0.000 1.082 231 K CA -0.971 54.658 56.287 -1.096 0.000 1.080 231 K CB 0.338 32.443 32.500 -0.659 0.000 0.899 231 K HN 0.404 nan 8.250 nan 0.000 0.469 232 P HA -0.016 nan 4.420 nan 0.000 0.235 232 P C 0.051 177.297 177.300 -0.091 0.000 1.765 232 P CA -0.272 62.650 63.100 -0.297 0.000 1.034 232 P CB -0.290 31.250 31.700 -0.267 0.000 1.984 233 V N -0.416 119.433 119.914 -0.109 0.000 3.441 233 V HA 0.280 4.400 4.120 -0.000 0.000 0.300 233 V C 0.662 176.768 176.094 0.021 0.000 1.091 233 V CA -0.246 62.020 62.300 -0.056 0.000 1.099 233 V CB -0.630 31.147 31.823 -0.077 0.000 1.138 233 V HN 0.149 nan 8.190 nan 0.000 0.471 234 T N 3.603 118.121 114.554 -0.061 0.000 2.829 234 T HA 0.440 4.790 4.350 -0.000 0.000 0.293 234 T C -0.160 174.489 174.700 -0.085 0.000 0.970 234 T CA 0.333 62.353 62.100 -0.132 0.000 1.168 234 T CB -0.156 68.616 68.868 -0.159 0.000 0.911 234 T HN 0.988 nan 8.240 nan 0.000 0.535 235 Q N 2.445 122.209 119.800 -0.060 0.000 2.630 235 Q HA 0.657 4.997 4.340 -0.000 0.000 0.295 235 Q C -1.356 174.592 176.000 -0.087 0.000 0.944 235 Q CA -0.889 54.875 55.803 -0.066 0.000 0.766 235 Q CB 1.194 29.909 28.738 -0.038 0.000 1.471 235 Q HN 0.511 nan 8.270 nan 0.000 0.416 236 I N 1.187 121.698 120.570 -0.098 0.000 2.359 236 I HA 0.562 4.731 4.170 -0.000 0.000 0.294 236 I C -0.938 175.118 176.117 -0.101 0.000 0.987 236 I CA -1.233 60.002 61.300 -0.109 0.000 1.225 236 I CB 1.638 39.567 38.000 -0.120 0.000 1.366 236 I HN 0.398 nan 8.210 nan 0.000 0.466 237 V N 4.875 124.724 119.914 -0.109 0.000 2.448 237 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 237 V C -0.174 175.853 176.094 -0.112 0.000 1.025 237 V CA -0.471 61.765 62.300 -0.107 0.000 0.859 237 V CB 1.500 33.253 31.823 -0.117 0.000 0.988 237 V HN 0.744 nan 8.190 nan 0.000 0.431 238 S N 2.457 118.098 115.700 -0.098 0.000 2.566 238 S HA 0.938 5.408 4.470 -0.000 0.000 0.298 238 S C -0.189 174.369 174.600 -0.071 0.000 1.083 238 S CA -0.513 57.627 58.200 -0.099 0.000 0.978 238 S CB 2.069 65.208 63.200 -0.102 0.000 1.073 238 S HN 1.194 nan 8.310 nan 0.000 0.491 239 A N 1.753 124.526 122.820 -0.077 0.000 2.454 239 A HA 0.856 5.176 4.320 -0.000 0.000 0.302 239 A C -0.818 176.766 177.584 -0.000 0.000 1.079 239 A CA -0.872 51.143 52.037 -0.038 0.000 0.731 239 A CB 1.288 20.255 19.000 -0.055 0.000 1.299 239 A HN 0.871 nan 8.150 nan 0.000 0.413 240 E N 0.031 120.275 120.200 0.072 0.000 2.392 240 E HA 0.827 5.177 4.350 -0.000 0.000 0.269 240 E C -0.731 175.987 176.600 0.197 0.000 0.924 240 E CA -1.088 55.400 56.400 0.146 0.000 0.784 240 E CB 2.224 32.073 29.700 0.249 0.000 1.292 240 E HN 1.200 nan 8.360 nan 0.000 0.447 241 A N 0.821 123.801 122.820 0.265 0.000 2.549 241 A HA 0.560 4.880 4.320 -0.000 0.000 0.297 241 A C -2.051 175.740 177.584 0.345 0.000 1.061 241 A CA -0.828 51.423 52.037 0.356 0.000 0.690 241 A CB 0.743 20.009 19.000 0.444 0.000 1.287 241 A HN 0.601 nan 8.150 nan 0.000 0.402 242 W N 0.702 122.163 121.300 0.268 0.000 2.436 242 W HA 0.537 5.197 4.660 0.000 0.000 0.347 242 W C 0.989 177.450 176.519 -0.097 0.000 1.136 242 W CA 0.354 57.794 57.345 0.158 0.000 1.286 242 W CB 1.425 30.919 29.460 0.056 0.000 1.253 242 W HN 0.991 nan 8.180 nan 0.000 0.617 243 G N 2.393 111.213 108.800 0.034 0.000 2.334 243 G HA2 0.167 4.127 3.960 -0.000 0.000 0.261 243 G HA3 0.167 4.127 3.960 -0.000 0.000 0.261 243 G C -0.332 174.255 174.900 -0.521 0.000 1.257 243 G CA -0.628 44.113 45.100 -0.598 0.000 0.935 243 G HN 0.435 nan 8.290 nan 0.000 0.480 244 R N 2.111 122.114 120.500 -0.827 0.000 2.389 244 R HA 0.348 4.688 4.340 -0.000 0.000 0.295 244 R C 0.734 176.890 176.300 -0.240 0.000 1.075 244 R CA -0.323 55.582 56.100 -0.325 0.000 1.005 244 R CB 0.750 30.985 30.300 -0.109 0.000 0.987 244 R HN 0.517 nan 8.270 nan 0.000 0.452 245 A N 4.907 127.654 122.820 -0.122 0.000 3.051 245 A HA 0.106 4.426 4.320 -0.000 0.000 0.257 245 A C -0.649 176.909 177.584 -0.043 0.000 1.785 245 A CA 0.174 52.161 52.037 -0.084 0.000 1.420 245 A CB -0.323 18.638 19.000 -0.065 0.000 1.063 245 A HN 0.700 nan 8.150 nan 0.000 0.630 246 D N 0.000 120.380 120.400 -0.033 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 246 D CA 0.000 54.009 54.000 0.014 0.000 0.868 246 D CB 0.000 40.825 40.800 0.041 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683