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 2dc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WPNcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHSNXXV DATA SEQUENCE NVEVSAEDML TccGGEcGDG cNGGFPSGAW NFWTKKGLVS GGLYNSHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK TcEPGYSPSY KEDKHFGcSS DATA SEQUENCE YSVANNEKEI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VSGEIMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVGNS WNTDWGDNGF FKILRGQDHC GIESEIVAGM DATA SEQUENCE PcT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.876 176.870 0.009 0.000 1.165 1 L CA 0.000 54.731 54.840 -0.182 0.000 0.813 1 L CB 0.000 41.935 42.059 -0.206 0.000 0.961 2 P HA 0.086 nan 4.420 nan 0.000 0.272 2 P C 0.131 177.620 177.300 0.316 0.000 1.240 2 P CA -0.256 62.971 63.100 0.211 0.000 0.791 2 P CB 1.247 33.102 31.700 0.258 0.000 0.978 3 E N 0.011 120.326 120.200 0.191 0.000 2.150 3 E HA -0.033 4.316 4.350 -0.000 0.000 0.193 3 E C -0.171 176.573 176.600 0.241 0.000 0.985 3 E CA 0.647 57.152 56.400 0.176 0.000 0.814 3 E CB 0.224 29.964 29.700 0.068 0.000 0.752 3 E HN 0.451 nan 8.360 nan 0.000 0.466 4 S N -1.283 114.472 115.700 0.092 0.000 2.595 4 S HA 0.590 5.060 4.470 -0.000 0.000 0.281 4 S C -1.377 172.960 174.600 -0.438 0.000 1.117 4 S CA -0.710 57.360 58.200 -0.217 0.000 0.873 4 S CB 1.923 65.036 63.200 -0.144 0.000 1.108 4 S HN 0.245 nan 8.310 nan 0.000 0.477 5 F N 1.870 121.200 119.950 -1.034 0.000 2.639 5 F HA 0.431 4.958 4.527 -0.001 0.000 0.326 5 F C -2.097 173.346 175.800 -0.596 0.000 1.150 5 F CA -0.433 57.010 58.000 -0.928 0.000 1.057 5 F CB 1.415 39.435 39.000 -1.634 0.000 1.300 5 F HN 0.524 nan 8.300 nan 0.000 0.486 6 D N 4.603 124.514 120.400 -0.815 0.000 2.469 6 D HA 0.467 5.106 4.640 -0.000 0.000 0.251 6 D C 0.586 176.540 176.300 -0.577 0.000 1.173 6 D CA 0.190 53.913 54.000 -0.460 0.000 0.882 6 D CB 2.064 42.676 40.800 -0.313 0.000 1.129 6 D HN 0.716 nan 8.370 nan 0.000 0.549 7 A N 4.458 127.157 122.820 -0.202 0.000 2.024 7 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 7 A C 2.005 179.648 177.584 0.099 0.000 1.164 7 A CA 1.197 53.307 52.037 0.122 0.000 0.643 7 A CB -0.167 19.146 19.000 0.522 0.000 0.806 7 A HN 0.629 nan 8.150 nan 0.000 0.451 8 R N -0.415 120.082 120.500 -0.005 0.000 2.096 8 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 8 R C 1.979 178.237 176.300 -0.069 0.000 1.127 8 R CA 1.680 57.778 56.100 -0.004 0.000 0.968 8 R CB -0.242 30.027 30.300 -0.050 0.000 0.861 8 R HN 0.713 nan 8.270 nan 0.000 0.440 9 E N 0.044 120.132 120.200 -0.187 0.000 2.170 9 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 9 E C 2.030 178.456 176.600 -0.291 0.000 0.981 9 E CA 0.421 56.690 56.400 -0.219 0.000 0.830 9 E CB 0.155 29.699 29.700 -0.260 0.000 0.775 9 E HN 0.270 nan 8.360 nan 0.000 0.470 10 Q N -0.468 119.049 119.800 -0.471 0.000 2.230 10 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 10 Q C 0.339 175.954 176.000 -0.642 0.000 0.963 10 Q CA 0.759 56.142 55.803 -0.700 0.000 0.866 10 Q CB 0.303 28.320 28.738 -1.202 0.000 0.931 10 Q HN 0.378 nan 8.270 nan 0.000 0.452 11 W N 0.950 122.173 121.300 -0.128 0.000 2.148 11 W HA 0.274 4.934 4.660 -0.001 0.000 0.288 11 W C -2.064 174.418 176.519 -0.062 0.000 0.920 11 W CA -2.042 55.258 57.345 -0.075 0.000 1.904 11 W CB 0.897 30.329 29.460 -0.048 0.000 2.083 11 W HN 0.066 nan 8.180 nan 0.000 0.398 12 P HA -0.166 nan 4.420 nan 0.000 0.219 12 P C 0.824 178.161 177.300 0.061 0.000 1.146 12 P CA 1.784 64.909 63.100 0.041 0.000 0.808 12 P CB 0.378 32.075 31.700 -0.004 0.000 0.779 13 N N -2.049 116.703 118.700 0.086 0.000 2.449 13 N HA 0.020 4.760 4.740 -0.000 0.000 0.191 13 N C -0.540 175.007 175.510 0.060 0.000 1.161 13 N CA 0.252 53.342 53.050 0.067 0.000 0.863 13 N CB -0.206 38.321 38.487 0.067 0.000 0.980 13 N HN 0.100 nan 8.380 nan 0.000 0.458 14 c N 1.722 120.368 118.600 0.077 0.000 2.621 14 c HA 0.275 4.845 4.570 -0.000 0.000 0.272 14 c C -1.165 172.953 174.090 0.045 0.000 1.119 14 c CA -1.418 54.936 56.329 0.042 0.000 1.593 14 c CB 0.636 43.156 42.510 0.016 0.000 1.749 14 c HN 0.313 nan 8.230 nan 0.000 0.420 15 P HA -0.137 nan 4.420 nan 0.000 0.222 15 P C 1.483 178.806 177.300 0.038 0.000 1.147 15 P CA 1.644 64.767 63.100 0.039 0.000 0.790 15 P CB -0.102 31.617 31.700 0.031 0.000 0.780 16 T N -2.269 112.293 114.554 0.014 0.000 2.881 16 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 16 T C 1.949 176.668 174.700 0.032 0.000 1.068 16 T CA 0.660 62.760 62.100 0.001 0.000 1.131 16 T CB -1.281 67.558 68.868 -0.049 0.000 0.871 16 T HN 0.066 nan 8.240 nan 0.000 0.479 17 I N 0.944 121.546 120.570 0.053 0.000 2.361 17 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 17 I C 2.549 178.770 176.117 0.172 0.000 1.133 17 I CA 1.357 62.718 61.300 0.102 0.000 1.413 17 I CB -0.283 37.789 38.000 0.120 0.000 1.073 17 I HN 0.259 nan 8.210 nan 0.000 0.424 18 K N 0.471 120.966 120.400 0.157 0.000 2.400 18 K HA 0.082 4.402 4.320 -0.000 0.000 0.194 18 K C 0.282 177.053 176.600 0.285 0.000 1.033 18 K CA 0.155 56.579 56.287 0.229 0.000 1.021 18 K CB 0.094 32.671 32.500 0.129 0.000 0.808 18 K HN 0.375 nan 8.250 nan 0.000 0.505 19 E N 1.218 121.512 120.200 0.157 0.000 2.383 19 E HA 0.119 4.468 4.350 -0.000 0.000 0.264 19 E C -0.344 176.266 176.600 0.016 0.000 1.050 19 E CA 0.066 56.519 56.400 0.090 0.000 0.896 19 E CB 0.929 30.651 29.700 0.036 0.000 0.982 19 E HN -0.036 nan 8.360 nan 0.000 0.424 20 I N 2.689 123.248 120.570 -0.019 0.000 2.466 20 I HA 0.278 4.447 4.170 -0.000 0.000 0.289 20 I C 0.309 176.406 176.117 -0.033 0.000 1.026 20 I CA -0.446 60.786 61.300 -0.113 0.000 1.078 20 I CB 1.457 39.361 38.000 -0.159 0.000 1.249 20 I HN 0.440 nan 8.210 nan 0.000 0.429 21 R N 2.886 123.367 120.500 -0.032 0.000 2.719 21 R HA 0.556 4.895 4.340 -0.000 0.000 0.233 21 R C -0.860 175.398 176.300 -0.070 0.000 1.257 21 R CA -0.914 55.197 56.100 0.018 0.000 1.109 21 R CB 1.199 31.598 30.300 0.164 0.000 1.447 21 R HN 0.405 nan 8.270 nan 0.000 0.537 22 D N 0.739 121.079 120.400 -0.101 0.000 2.542 22 D HA 0.026 4.666 4.640 -0.000 0.000 0.252 22 D C 0.270 176.314 176.300 -0.428 0.000 1.222 22 D CA -0.323 53.579 54.000 -0.162 0.000 0.895 22 D CB 1.523 42.349 40.800 0.044 0.000 1.207 22 D HN 0.581 nan 8.370 nan 0.000 0.558 23 Q N 2.757 122.090 119.800 -0.777 0.000 2.436 23 Q HA 0.166 4.506 4.340 -0.000 0.000 0.209 23 Q C 1.049 177.004 176.000 -0.074 0.000 0.965 23 Q CA 0.572 55.774 55.803 -1.000 0.000 0.910 23 Q CB 0.009 28.197 28.738 -0.917 0.000 0.980 23 Q HN 0.543 nan 8.270 nan 0.000 0.491 24 G N 1.102 109.938 108.800 0.061 0.000 2.645 24 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 24 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 24 G C -0.431 174.439 174.900 -0.050 0.000 1.322 24 G CA -0.103 45.018 45.100 0.035 0.000 0.898 24 G HN 0.334 nan 8.290 nan 0.000 0.573 25 S N 0.039 115.663 115.700 -0.127 0.000 4.183 25 S HA 0.452 4.922 4.470 -0.000 0.000 0.195 25 S C 0.047 174.601 174.600 -0.077 0.000 1.421 25 S CA 0.523 58.635 58.200 -0.147 0.000 0.920 25 S CB -0.550 62.545 63.200 -0.174 0.000 1.525 25 S HN 1.546 nan 8.310 nan 0.000 0.447 26 c N 0.835 119.419 118.600 -0.028 0.000 3.113 26 c HA 0.646 5.216 4.570 -0.000 0.000 0.376 26 c C 0.786 174.905 174.090 0.048 0.000 1.077 26 c CA -0.710 55.631 56.329 0.021 0.000 1.253 26 c CB 0.534 43.084 42.510 0.067 0.000 1.637 26 c HN 0.640 nan 8.230 nan 0.000 0.535 27 G N 3.575 112.417 108.800 0.071 0.000 3.401 27 G HA2 0.313 4.272 3.960 -0.000 0.000 0.251 27 G HA3 0.313 4.272 3.960 -0.000 0.000 0.251 27 G C 0.789 175.804 174.900 0.192 0.000 0.960 27 G CA 0.496 45.664 45.100 0.114 0.000 1.900 27 G HN 1.397 nan 8.290 nan 0.000 0.645 28 S N -1.081 114.682 115.700 0.106 0.000 2.583 28 S HA -0.031 4.439 4.470 -0.000 0.000 0.239 28 S C 2.113 176.624 174.600 -0.149 0.000 0.966 28 S CA 0.115 58.276 58.200 -0.063 0.000 0.973 28 S CB -0.864 62.366 63.200 0.049 0.000 0.794 28 S HN 0.714 nan 8.310 nan 0.000 0.463 29 C N 0.969 120.287 119.300 0.031 0.000 2.413 29 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 29 C C 2.692 177.668 174.990 -0.023 0.000 1.265 29 C CA 0.460 59.492 59.018 0.022 0.000 1.752 29 C CB -2.036 25.767 27.740 0.106 0.000 1.998 29 C HN 0.890 nan 8.230 nan 0.000 0.489 30 W N 2.602 123.918 121.300 0.027 0.000 2.342 30 W HA -0.047 4.612 4.660 -0.002 0.000 0.297 30 W C 2.173 178.692 176.519 0.000 0.000 1.213 30 W CA 1.568 58.916 57.345 0.005 0.000 1.251 30 W CB -1.497 27.947 29.460 -0.026 0.000 1.136 30 W HN 0.479 nan 8.180 nan 0.000 0.526 31 A N 0.476 122.662 122.820 -1.058 0.000 1.898 31 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 31 A C 1.879 179.105 177.584 -0.597 0.000 1.183 31 A CA 1.130 52.523 52.037 -1.074 0.000 0.622 31 A CB -1.286 16.777 19.000 -1.562 0.000 0.824 31 A HN 0.180 nan 8.150 nan 0.000 0.444 32 F N 0.548 120.193 119.950 -0.509 0.000 2.113 32 F HA -0.000 4.527 4.527 0.000 0.000 0.297 32 F C 2.665 178.290 175.800 -0.291 0.000 1.103 32 F CA 1.255 59.025 58.000 -0.382 0.000 1.248 32 F CB -0.861 37.936 39.000 -0.339 0.000 0.999 32 F HN 0.277 nan 8.300 nan 0.000 0.475 33 G N -0.601 108.168 108.800 -0.052 0.000 2.442 33 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 33 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 33 G C 1.842 176.709 174.900 -0.054 0.000 1.141 33 G CA 0.947 46.024 45.100 -0.038 0.000 0.763 33 G HN 0.476 nan 8.290 nan 0.000 0.554 34 A N 0.610 123.342 122.820 -0.146 0.000 1.840 34 A HA 0.084 4.403 4.320 -0.000 0.000 0.214 34 A C 2.716 179.894 177.584 -0.678 0.000 1.198 34 A CA 2.526 54.316 52.037 -0.411 0.000 0.608 34 A CB -0.982 17.729 19.000 -0.482 0.000 0.839 34 A HN 0.883 nan 8.150 nan 0.000 0.443 35 V N -1.610 117.943 119.914 -0.602 0.000 2.594 35 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 35 V C 1.858 177.655 176.094 -0.495 0.000 1.069 35 V CA 2.428 64.357 62.300 -0.618 0.000 1.082 35 V CB -1.110 30.353 31.823 -0.599 0.000 0.680 35 V HN 0.604 nan 8.190 nan 0.000 0.469 36 E N 1.457 121.437 120.200 -0.368 0.000 2.028 36 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 36 E C 2.441 178.920 176.600 -0.202 0.000 0.988 36 E CA 1.407 57.665 56.400 -0.237 0.000 0.799 36 E CB -0.481 29.136 29.700 -0.138 0.000 0.755 36 E HN 0.681 nan 8.360 nan 0.000 0.447 37 A N 1.014 123.736 122.820 -0.163 0.000 1.933 37 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 37 A C 2.178 179.650 177.584 -0.186 0.000 1.175 37 A CA 1.071 53.081 52.037 -0.045 0.000 0.628 37 A CB -0.601 18.538 19.000 0.231 0.000 0.814 37 A HN 0.147 nan 8.150 nan 0.000 0.444 38 I N -0.271 119.965 120.570 -0.556 0.000 2.226 38 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 38 I C 2.653 178.468 176.117 -0.503 0.000 1.100 38 I CA 1.357 62.152 61.300 -0.841 0.000 1.374 38 I CB -0.269 36.847 38.000 -1.474 0.000 1.057 38 I HN 0.220 nan 8.210 nan 0.000 0.413 39 S N 0.566 116.023 115.700 -0.405 0.000 2.370 39 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 39 S C 1.585 176.075 174.600 -0.184 0.000 1.033 39 S CA 1.577 59.610 58.200 -0.278 0.000 1.011 39 S CB -0.367 62.688 63.200 -0.241 0.000 0.852 39 S HN 0.442 nan 8.310 nan 0.000 0.457 40 D N 1.159 121.465 120.400 -0.157 0.000 2.097 40 D HA -0.069 4.571 4.640 -0.000 0.000 0.195 40 D C 2.142 178.356 176.300 -0.144 0.000 0.989 40 D CA 1.048 54.972 54.000 -0.126 0.000 0.827 40 D CB -0.287 40.461 40.800 -0.087 0.000 0.966 40 D HN 0.326 nan 8.370 nan 0.000 0.456 41 R N -0.153 120.301 120.500 -0.078 0.000 2.115 41 R HA -0.055 4.284 4.340 -0.000 0.000 0.230 41 R C 2.122 178.508 176.300 0.143 0.000 1.111 41 R CA 0.447 56.590 56.100 0.072 0.000 0.976 41 R CB -0.166 30.249 30.300 0.191 0.000 0.870 41 R HN 0.160 nan 8.270 nan 0.000 0.445 42 I N 0.351 120.952 120.570 0.051 0.000 2.286 42 I HA -0.296 3.873 4.170 -0.000 0.000 0.248 42 I C 2.572 178.715 176.117 0.044 0.000 1.115 42 I CA 0.857 62.215 61.300 0.097 0.000 1.392 42 I CB -0.830 37.178 38.000 0.013 0.000 1.065 42 I HN 0.245 nan 8.210 nan 0.000 0.418 43 c N 0.396 118.974 118.600 -0.037 0.000 2.476 43 c HA -0.075 4.495 4.570 -0.000 0.000 0.278 43 c C 2.803 176.826 174.090 -0.111 0.000 1.274 43 c CA 0.285 56.579 56.329 -0.058 0.000 1.713 43 c CB -0.863 41.602 42.510 -0.075 0.000 2.039 43 c HN 0.394 nan 8.230 nan 0.000 0.484 44 I N 0.485 120.901 120.570 -0.255 0.000 2.226 44 I HA -0.079 4.090 4.170 -0.000 0.000 0.245 44 I C 0.993 176.841 176.117 -0.448 0.000 1.100 44 I CA 1.662 62.648 61.300 -0.524 0.000 1.374 44 I CB -1.704 35.696 38.000 -1.000 0.000 1.057 44 I HN 0.472 nan 8.210 nan 0.000 0.413 45 H N -0.156 118.891 119.070 -0.039 0.000 2.452 45 H HA 0.336 4.891 4.556 -0.001 0.000 0.240 45 H C 0.436 175.799 175.328 0.057 0.000 1.498 45 H CA 0.229 56.298 56.048 0.036 0.000 1.142 45 H CB 0.080 29.884 29.762 0.070 0.000 1.599 45 H HN 0.191 nan 8.280 nan 0.000 0.527 46 S N -0.739 115.019 115.700 0.097 0.000 2.824 46 S HA 0.095 4.565 4.470 -0.000 0.000 0.216 46 S C -0.450 174.187 174.600 0.061 0.000 0.755 46 S CA -0.772 57.484 58.200 0.093 0.000 1.122 46 S CB -0.731 62.532 63.200 0.105 0.000 1.416 46 S HN 0.223 nan 8.310 nan 0.000 0.522 51 N N 1.447 120.151 118.700 0.007 0.000 2.417 51 N HA 0.799 5.539 4.740 -0.000 0.000 0.274 51 N C -1.170 174.309 175.510 -0.051 0.000 0.987 51 N CA -0.343 52.693 53.050 -0.023 0.000 0.912 51 N CB 1.888 40.369 38.487 -0.010 0.000 1.177 51 N HN 0.847 nan 8.380 nan 0.000 0.490 52 V N 2.405 122.250 119.914 -0.116 0.000 2.588 52 V HA 0.346 4.466 4.120 -0.000 0.000 0.304 52 V C -0.423 175.556 176.094 -0.192 0.000 1.042 52 V CA -0.887 61.300 62.300 -0.188 0.000 0.877 52 V CB 1.817 33.392 31.823 -0.413 0.000 0.996 52 V HN 0.555 nan 8.190 nan 0.000 0.425 53 E N 3.321 123.425 120.200 -0.159 0.000 1.941 53 E HA 0.238 4.588 4.350 -0.000 0.000 0.275 53 E C -0.413 176.056 176.600 -0.218 0.000 1.113 53 E CA -0.137 56.165 56.400 -0.164 0.000 0.878 53 E CB 1.400 31.031 29.700 -0.115 0.000 1.070 53 E HN 0.471 nan 8.360 nan 0.000 0.399 54 V N 2.683 122.430 119.914 -0.278 0.000 2.585 54 V HA -0.064 4.056 4.120 -0.000 0.000 0.296 54 V C 1.058 176.969 176.094 -0.304 0.000 1.035 54 V CA 0.023 62.134 62.300 -0.314 0.000 1.084 54 V CB 1.145 32.724 31.823 -0.407 0.000 0.953 54 V HN 0.515 nan 8.190 nan 0.000 0.483 55 S N 4.249 119.802 115.700 -0.246 0.000 2.466 55 S HA 0.261 4.731 4.470 -0.000 0.000 0.286 55 S C 1.300 175.722 174.600 -0.297 0.000 1.221 55 S CA -0.120 57.949 58.200 -0.218 0.000 1.091 55 S CB 0.645 63.772 63.200 -0.121 0.000 0.956 55 S HN 0.970 nan 8.310 nan 0.000 0.501 56 A N 4.558 127.118 122.820 -0.434 0.000 1.969 56 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 56 A C 1.956 179.358 177.584 -0.303 0.000 1.169 56 A CA 1.578 53.209 52.037 -0.676 0.000 0.635 56 A CB -0.661 17.469 19.000 -1.450 0.000 0.810 56 A HN 0.849 nan 8.150 nan 0.000 0.445 57 E N 0.418 120.587 120.200 -0.051 0.000 2.051 57 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 57 E C 1.640 178.234 176.600 -0.010 0.000 0.991 57 E CA 1.649 58.081 56.400 0.054 0.000 0.799 57 E CB -0.265 29.477 29.700 0.069 0.000 0.748 57 E HN 0.518 nan 8.360 nan 0.000 0.449 58 D N -0.921 119.474 120.400 -0.007 0.000 2.097 58 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 58 D C 1.883 178.188 176.300 0.007 0.000 0.989 58 D CA 1.459 55.505 54.000 0.076 0.000 0.827 58 D CB -0.174 40.701 40.800 0.125 0.000 0.966 58 D HN 0.219 nan 8.370 nan 0.000 0.456 59 M N -0.155 119.384 119.600 -0.101 0.000 2.067 59 M HA -0.083 4.397 4.480 -0.000 0.000 0.260 59 M C 1.934 178.088 176.300 -0.243 0.000 1.069 59 M CA 1.227 56.391 55.300 -0.226 0.000 1.117 59 M CB -0.765 31.646 32.600 -0.316 0.000 1.334 59 M HN 0.179 nan 8.290 nan 0.000 0.407 60 L N -0.311 120.756 121.223 -0.260 0.000 2.042 60 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 60 L C 2.313 179.209 176.870 0.044 0.000 1.076 60 L CA 2.700 57.462 54.840 -0.131 0.000 0.749 60 L CB -1.305 40.702 42.059 -0.087 0.000 0.893 60 L HN 0.690 nan 8.230 nan 0.000 0.432 61 T N -5.318 109.229 114.554 -0.011 0.000 3.031 61 T HA -0.058 4.292 4.350 -0.000 0.000 0.254 61 T C 1.737 176.424 174.700 -0.022 0.000 1.060 61 T CA 0.883 62.983 62.100 0.000 0.000 1.135 61 T CB -1.056 67.811 68.868 -0.003 0.000 0.896 61 T HN 0.392 nan 8.240 nan 0.000 0.472 62 c N 0.592 119.153 118.600 -0.065 0.000 2.912 62 c HA 0.399 4.969 4.570 -0.000 0.000 0.274 62 c C 2.938 176.885 174.090 -0.238 0.000 1.248 62 c CA -0.698 55.607 56.329 -0.040 0.000 1.694 62 c CB -1.552 41.068 42.510 0.184 0.000 2.024 62 c HN 0.797 nan 8.230 nan 0.000 0.605 63 c N 1.066 119.281 118.600 -0.642 0.000 2.453 63 c HA 0.373 4.943 4.570 -0.000 0.000 0.277 63 c C 1.820 175.809 174.090 -0.168 0.000 1.262 63 c CA 1.774 57.638 56.329 -0.774 0.000 1.718 63 c CB -1.487 40.610 42.510 -0.687 0.000 2.031 63 c HN 0.799 nan 8.230 nan 0.000 0.480 64 G N -0.816 107.918 108.800 -0.110 0.000 2.584 64 G HA2 0.002 3.962 3.960 -0.000 0.000 0.229 64 G HA3 0.002 3.962 3.960 -0.000 0.000 0.229 64 G C 0.780 175.640 174.900 -0.067 0.000 1.320 64 G CA 0.064 45.136 45.100 -0.047 0.000 0.891 64 G HN 1.192 nan 8.290 nan 0.000 0.573 65 G N -0.517 108.269 108.800 -0.023 0.000 2.475 65 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 65 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 65 G C 1.413 176.337 174.900 0.040 0.000 1.125 65 G CA 1.757 46.853 45.100 -0.007 0.000 0.755 65 G HN 0.878 nan 8.290 nan 0.000 0.565 66 E N -0.161 120.073 120.200 0.056 0.000 2.209 66 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 66 E C 1.703 178.383 176.600 0.133 0.000 0.993 66 E CA 0.892 57.357 56.400 0.108 0.000 0.819 66 E CB -0.252 29.531 29.700 0.137 0.000 0.745 66 E HN 0.435 nan 8.360 nan 0.000 0.477 67 c N -0.666 117.906 118.600 -0.047 0.000 3.038 67 c HA 0.484 5.053 4.570 -0.000 0.000 0.279 67 c C 1.238 174.810 174.090 -0.863 0.000 1.276 67 c CA 0.143 56.285 56.329 -0.311 0.000 1.697 67 c CB -0.367 41.829 42.510 -0.523 0.000 2.032 67 c HN 0.638 nan 8.230 nan 0.000 0.636 68 G N 1.191 109.617 108.800 -0.624 0.000 2.541 68 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.208 68 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.208 68 G C -0.898 173.677 174.900 -0.542 0.000 1.191 68 G CA 0.355 44.846 45.100 -1.015 0.000 1.217 68 G HN 0.166 nan 8.290 nan 0.000 0.566 69 D N 0.973 121.045 120.400 -0.547 0.000 2.945 69 D HA 0.553 5.193 4.640 -0.000 0.000 0.369 69 D C 1.313 177.552 176.300 -0.102 0.000 1.294 69 D CA 1.622 55.474 54.000 -0.247 0.000 0.778 69 D CB -0.086 40.606 40.800 -0.179 0.000 1.188 69 D HN 1.649 nan 8.370 nan 0.000 0.479 70 G N 0.537 109.335 108.800 -0.003 0.000 2.685 70 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.329 70 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.329 70 G C 1.536 176.639 174.900 0.338 0.000 1.271 70 G CA 0.603 45.865 45.100 0.270 0.000 1.003 70 G HN 0.492 nan 8.290 nan 0.000 0.549 71 c N 1.593 120.302 118.600 0.182 0.000 2.485 71 c HA 0.122 4.691 4.570 -0.000 0.000 0.283 71 c C 2.119 176.271 174.090 0.103 0.000 1.478 71 c CA 0.903 57.318 56.329 0.144 0.000 1.741 71 c CB -1.444 41.107 42.510 0.069 0.000 1.675 71 c HN 0.547 nan 8.230 nan 0.000 0.573 72 N N 0.601 119.342 118.700 0.068 0.000 2.270 72 N HA 0.263 5.003 4.740 -0.000 0.000 0.198 72 N C 0.695 176.195 175.510 -0.016 0.000 1.117 72 N CA 0.852 53.908 53.050 0.010 0.000 0.845 72 N CB 0.525 38.995 38.487 -0.028 0.000 0.980 72 N HN 0.606 nan 8.380 nan 0.000 0.486 73 G N -1.153 107.673 108.800 0.043 0.000 2.539 73 G HA2 0.287 4.247 3.960 -0.000 0.000 0.686 73 G HA3 0.287 4.247 3.960 -0.000 0.000 0.686 73 G C -0.508 174.073 174.900 -0.531 0.000 1.258 73 G CA -0.611 44.464 45.100 -0.041 0.000 0.846 73 G HN 0.442 nan 8.290 nan 0.000 0.647 74 G N -1.293 106.992 108.800 -0.859 0.000 2.682 74 G HA2 0.810 4.769 3.960 -0.000 0.000 0.303 74 G HA3 0.810 4.769 3.960 -0.000 0.000 0.303 74 G C -1.302 172.996 174.900 -1.004 0.000 1.341 74 G CA -0.779 43.307 45.100 -1.689 0.000 0.784 74 G HN 1.041 nan 8.290 nan 0.000 0.497 75 F N 0.547 120.213 119.950 -0.473 0.000 2.375 75 F HA 0.385 4.912 4.527 -0.001 0.000 0.361 75 F C -1.586 174.248 175.800 0.056 0.000 1.117 75 F CA -1.883 56.035 58.000 -0.136 0.000 1.037 75 F CB 2.555 41.480 39.000 -0.125 0.000 1.192 75 F HN 0.189 nan 8.300 nan 0.000 0.452 76 P HA -0.255 nan 4.420 nan 0.000 0.215 76 P C 1.750 179.313 177.300 0.439 0.000 1.163 76 P CA 2.257 65.590 63.100 0.389 0.000 0.894 76 P CB 0.099 31.966 31.700 0.278 0.000 0.791 77 S N -1.215 114.657 115.700 0.287 0.000 2.399 77 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 77 S C 2.304 177.090 174.600 0.310 0.000 1.022 77 S CA 1.453 59.798 58.200 0.241 0.000 0.983 77 S CB -1.943 61.322 63.200 0.110 0.000 0.803 77 S HN 0.228 nan 8.310 nan 0.000 0.480 78 G N 1.338 110.316 108.800 0.297 0.000 2.422 78 G HA2 0.121 4.081 3.960 -0.000 0.000 0.218 78 G HA3 0.121 4.081 3.960 -0.000 0.000 0.218 78 G C 1.627 176.728 174.900 0.334 0.000 1.140 78 G CA 0.721 45.986 45.100 0.277 0.000 0.775 78 G HN 0.771 nan 8.290 nan 0.000 0.545 79 A N 0.344 123.401 122.820 0.395 0.000 1.873 79 A HA -0.009 4.310 4.320 -0.000 0.000 0.215 79 A C 2.143 179.926 177.584 0.332 0.000 1.186 79 A CA 1.424 53.696 52.037 0.392 0.000 0.616 79 A CB -0.680 18.552 19.000 0.388 0.000 0.823 79 A HN 0.465 nan 8.150 nan 0.000 0.442 80 W N 0.502 121.947 121.300 0.243 0.000 2.392 80 W HA -0.078 4.581 4.660 -0.001 0.000 0.279 80 W C 2.009 178.716 176.519 0.313 0.000 1.225 80 W CA 1.080 58.592 57.345 0.277 0.000 1.233 80 W CB -0.441 29.117 29.460 0.164 0.000 1.122 80 W HN 0.316 nan 8.180 nan 0.000 0.561 81 N N -0.272 118.696 118.700 0.447 0.000 2.142 81 N HA -0.191 4.548 4.740 -0.000 0.000 0.186 81 N C 1.550 177.247 175.510 0.312 0.000 1.023 81 N CA 1.342 54.582 53.050 0.317 0.000 0.852 81 N CB -1.148 37.493 38.487 0.257 0.000 0.998 81 N HN 0.159 nan 8.380 nan 0.000 0.424 82 F N -0.186 119.891 119.950 0.211 0.000 2.161 82 F HA -0.202 4.325 4.527 0.001 0.000 0.300 82 F C 2.188 178.100 175.800 0.186 0.000 1.089 82 F CA 1.183 59.286 58.000 0.173 0.000 1.282 82 F CB -0.166 38.931 39.000 0.161 0.000 1.010 82 F HN 0.127 nan 8.300 nan 0.000 0.485 83 W N 1.723 123.043 121.300 0.033 0.000 2.342 83 W HA -0.210 4.450 4.660 -0.000 0.000 0.297 83 W C 2.670 179.145 176.519 -0.074 0.000 1.213 83 W CA 2.861 60.135 57.345 -0.118 0.000 1.251 83 W CB -1.032 28.364 29.460 -0.107 0.000 1.136 83 W HN 0.161 nan 8.180 nan 0.000 0.526 84 T N -2.275 112.270 114.554 -0.014 0.000 3.014 84 T HA -0.004 4.345 4.350 -0.000 0.000 0.263 84 T C 1.722 176.442 174.700 0.034 0.000 1.078 84 T CA 1.275 63.310 62.100 -0.108 0.000 1.135 84 T CB -0.074 68.761 68.868 -0.055 0.000 0.895 84 T HN -0.087 nan 8.240 nan 0.000 0.480 85 K N 0.813 121.226 120.400 0.022 0.000 2.078 85 K HA 0.270 4.590 4.320 -0.000 0.000 0.203 85 K C 2.177 178.802 176.600 0.041 0.000 1.043 85 K CA 0.833 57.138 56.287 0.031 0.000 0.960 85 K CB 0.176 32.698 32.500 0.038 0.000 0.761 85 K HN 0.104 nan 8.250 nan 0.000 0.448 86 K N -0.611 119.629 120.400 -0.268 0.000 2.360 86 K HA 0.280 4.600 4.320 -0.000 0.000 0.196 86 K C 0.352 176.531 176.600 -0.701 0.000 1.049 86 K CA 0.617 56.680 56.287 -0.373 0.000 1.049 86 K CB 0.887 32.943 32.500 -0.740 0.000 0.881 86 K HN 0.322 nan 8.250 nan 0.000 0.542 87 G N 1.587 109.851 108.800 -0.893 0.000 2.829 87 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.628 87 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.628 87 G C -0.938 173.620 174.900 -0.570 0.000 1.412 87 G CA -0.740 43.665 45.100 -1.159 0.000 0.864 87 G HN 0.111 nan 8.290 nan 0.000 0.544 88 L N -0.145 120.913 121.223 -0.276 0.000 2.408 88 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 88 L C 0.958 177.766 176.870 -0.102 0.000 0.986 88 L CA -1.245 53.529 54.840 -0.110 0.000 0.820 88 L CB 1.988 44.017 42.059 -0.051 0.000 1.303 88 L HN 1.017 nan 8.230 nan 0.000 0.411 89 V N -0.467 119.364 119.914 -0.138 0.000 3.295 89 V HA 0.646 4.766 4.120 -0.000 0.000 0.308 89 V C 0.576 176.625 176.094 -0.074 0.000 1.068 89 V CA -0.476 61.764 62.300 -0.100 0.000 1.062 89 V CB 1.483 33.184 31.823 -0.204 0.000 1.162 89 V HN 0.877 nan 8.190 nan 0.000 0.456 90 S N -0.057 115.602 115.700 -0.069 0.000 2.632 90 S HA 0.821 5.291 4.470 -0.000 0.000 0.267 90 S C 0.177 174.662 174.600 -0.192 0.000 1.276 90 S CA 0.044 58.159 58.200 -0.142 0.000 0.998 90 S CB 0.898 64.040 63.200 -0.096 0.000 0.953 90 S HN 2.469 nan 8.310 nan 0.000 0.547 91 G N -0.279 108.411 108.800 -0.182 0.000 2.093 91 G HA2 0.512 4.472 3.960 -0.000 0.000 0.298 91 G HA3 0.512 4.472 3.960 -0.000 0.000 0.298 91 G C -0.247 174.578 174.900 -0.125 0.000 1.713 91 G CA -0.360 44.644 45.100 -0.160 0.000 0.907 91 G HN 1.002 nan 8.290 nan 0.000 0.702 92 G N 0.180 108.926 108.800 -0.089 0.000 2.574 92 G HA2 0.660 4.620 3.960 -0.000 0.000 0.248 92 G HA3 0.660 4.620 3.960 -0.000 0.000 0.248 92 G C 0.563 175.466 174.900 0.005 0.000 1.422 92 G CA -1.047 44.023 45.100 -0.050 0.000 1.051 92 G HN 0.782 nan 8.290 nan 0.000 0.560 93 L N -0.617 120.630 121.223 0.040 0.000 2.476 93 L HA 0.151 4.491 4.340 -0.000 0.000 0.264 93 L C 0.402 177.365 176.870 0.155 0.000 1.224 93 L CA -0.639 54.274 54.840 0.121 0.000 0.821 93 L CB 0.346 42.473 42.059 0.114 0.000 1.101 93 L HN 0.528 nan 8.230 nan 0.000 0.488 94 Y N 2.799 123.179 120.300 0.133 0.000 2.810 94 Y HA -0.182 4.368 4.550 0.001 0.000 0.332 94 Y C 1.244 177.155 175.900 0.019 0.000 1.243 94 Y CA 0.666 58.816 58.100 0.083 0.000 1.537 94 Y CB 0.016 38.545 38.460 0.114 0.000 1.265 94 Y HN 0.646 nan 8.280 nan 0.000 0.572 95 N N 1.852 120.147 118.700 -0.676 0.000 2.753 95 N HA -0.279 4.461 4.740 -0.000 0.000 0.251 95 N C 0.996 176.414 175.510 -0.153 0.000 1.097 95 N CA 1.243 53.971 53.050 -0.536 0.000 0.786 95 N CB -1.204 37.011 38.487 -0.452 0.000 1.137 95 N HN 0.770 nan 8.380 nan 0.000 0.566 96 S N -1.551 114.083 115.700 -0.110 0.000 2.458 96 S HA -0.017 4.452 4.470 -0.000 0.000 0.223 96 S C 0.719 175.395 174.600 0.126 0.000 1.019 96 S CA 1.312 59.536 58.200 0.040 0.000 0.937 96 S CB -0.076 63.140 63.200 0.026 0.000 0.788 96 S HN 0.526 nan 8.310 nan 0.000 0.511 97 H N -0.644 118.393 119.070 -0.055 0.000 2.958 97 H HA -0.095 4.461 4.556 -0.000 0.000 0.274 97 H C -0.679 174.636 175.328 -0.021 0.000 1.184 97 H CA 0.654 56.678 56.048 -0.040 0.000 1.143 97 H CB -2.357 27.391 29.762 -0.024 0.000 1.297 97 H HN 0.334 nan 8.280 nan 0.000 0.356 98 V N 0.419 120.348 119.914 0.025 0.000 2.407 98 V HA 0.607 4.726 4.120 -0.000 0.000 0.278 98 V C 1.248 177.285 176.094 -0.096 0.000 1.037 98 V CA 0.553 62.858 62.300 0.007 0.000 0.900 98 V CB 1.174 33.002 31.823 0.008 0.000 0.983 98 V HN 0.917 nan 8.190 nan 0.000 0.459 99 G N 3.491 112.196 108.800 -0.157 0.000 2.796 99 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.571 99 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.571 99 G C 0.823 175.162 174.900 -0.935 0.000 1.370 99 G CA -0.106 44.686 45.100 -0.514 0.000 0.856 99 G HN 1.061 nan 8.290 nan 0.000 0.538 100 c N 0.034 117.953 118.600 -1.135 0.000 2.436 100 c HA 0.202 4.771 4.570 -0.000 0.000 0.277 100 c C 1.534 175.473 174.090 -0.252 0.000 1.241 100 c CA 1.888 57.790 56.329 -0.713 0.000 1.721 100 c CB -1.015 41.319 42.510 -0.294 0.000 2.043 100 c HN 0.612 nan 8.230 nan 0.000 0.472 101 R N 0.436 120.834 120.500 -0.170 0.000 2.513 101 R HA 0.334 4.673 4.340 -0.000 0.000 0.283 101 R C -2.822 173.433 176.300 -0.075 0.000 1.535 101 R CA -1.370 54.685 56.100 -0.075 0.000 1.315 101 R CB 1.232 31.541 30.300 0.016 0.000 1.163 101 R HN 0.338 nan 8.270 nan 0.000 0.573 102 P HA -0.094 nan 4.420 nan 0.000 0.272 102 P C -0.785 176.544 177.300 0.048 0.000 1.230 102 P CA -0.290 62.780 63.100 -0.050 0.000 0.788 102 P CB 0.423 32.048 31.700 -0.124 0.000 0.949 103 Y N 1.413 121.699 120.300 -0.024 0.000 2.610 103 Y HA 0.030 4.579 4.550 -0.001 0.000 0.332 103 Y C 1.594 177.580 175.900 0.143 0.000 1.201 103 Y CA 0.490 58.626 58.100 0.060 0.000 1.465 103 Y CB 0.311 38.859 38.460 0.146 0.000 1.283 103 Y HN 0.345 nan 8.280 nan 0.000 0.563 104 S N 4.082 119.643 115.700 -0.232 0.000 2.556 104 S HA 0.271 4.740 4.470 -0.000 0.000 0.216 104 S C 0.154 174.686 174.600 -0.112 0.000 0.970 104 S CA -0.136 58.012 58.200 -0.086 0.000 0.912 104 S CB -0.336 62.791 63.200 -0.123 0.000 0.790 104 S HN 0.484 nan 8.310 nan 0.000 0.504 105 I N 3.061 123.291 120.570 -0.567 0.000 2.321 105 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 105 I C -2.652 173.169 176.117 -0.493 0.000 0.998 105 I CA -2.779 58.229 61.300 -0.487 0.000 1.227 105 I CB 1.424 39.109 38.000 -0.525 0.000 1.368 105 I HN -0.056 nan 8.210 nan 0.000 0.466 106 P HA 0.056 nan 4.420 nan 0.000 0.266 106 P C -2.347 174.690 177.300 -0.437 0.000 1.195 106 P CA -0.709 61.713 63.100 -1.130 0.000 0.768 106 P CB -0.217 30.988 31.700 -0.825 0.000 0.838 107 P HA 0.091 nan 4.420 nan 0.000 0.272 107 P C -0.646 176.580 177.300 -0.123 0.000 1.230 107 P CA 0.004 63.061 63.100 -0.072 0.000 0.788 107 P CB 0.551 32.266 31.700 0.025 0.000 0.949 108 c N -1.307 117.218 118.600 -0.125 0.000 3.332 108 c HA 0.524 5.094 4.570 -0.000 0.000 0.329 108 c C -0.657 173.288 174.090 -0.241 0.000 1.434 108 c CA -0.910 55.282 56.329 -0.227 0.000 1.314 108 c CB 1.300 43.598 42.510 -0.353 0.000 1.664 108 c HN 0.421 nan 8.230 nan 0.000 0.457 109 E N 1.166 121.216 120.200 -0.251 0.000 2.152 109 E HA 0.264 4.613 4.350 -0.000 0.000 0.285 109 E C -0.517 175.873 176.600 -0.350 0.000 1.043 109 E CA 0.137 56.437 56.400 -0.166 0.000 0.839 109 E CB 0.295 29.937 29.700 -0.097 0.000 1.069 109 E HN 0.650 nan 8.360 nan 0.000 0.399 110 H N 4.002 122.947 119.070 -0.209 0.000 2.787 110 H HA 0.097 4.652 4.556 -0.001 0.000 0.275 110 H C 0.066 175.236 175.328 -0.263 0.000 1.183 110 H CA -0.295 55.455 56.048 -0.496 0.000 1.290 110 H CB 0.071 29.485 29.762 -0.581 0.000 1.438 110 H HN 0.571 nan 8.280 nan 0.000 0.487 111 H N -0.207 118.841 119.070 -0.036 0.000 2.776 111 H HA -0.158 4.397 4.556 -0.003 0.000 0.300 111 H C 0.080 175.483 175.328 0.125 0.000 1.161 111 H CA 0.906 56.982 56.048 0.046 0.000 1.147 111 H CB -2.079 27.731 29.762 0.080 0.000 1.366 111 H HN 0.429 nan 8.280 nan 0.000 0.397 112 V N -3.185 116.815 119.914 0.142 0.000 3.147 112 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 112 V C 0.085 176.209 176.094 0.051 0.000 1.209 112 V CA -1.313 61.058 62.300 0.119 0.000 1.023 112 V CB 2.728 34.648 31.823 0.162 0.000 1.059 112 V HN 0.070 nan 8.190 nan 0.000 0.435 113 N N 1.048 119.770 118.700 0.037 0.000 2.524 113 N HA 0.838 5.578 4.740 -0.000 0.000 0.283 113 N C 0.131 175.653 175.510 0.021 0.000 1.142 113 N CA 0.706 53.765 53.050 0.016 0.000 0.984 113 N CB 1.865 40.359 38.487 0.011 0.000 1.155 113 N HN 1.364 nan 8.380 nan 0.000 0.467 114 G N -1.053 107.752 108.800 0.009 0.000 2.489 114 G HA2 0.176 4.136 3.960 -0.000 0.000 0.305 114 G HA3 0.176 4.136 3.960 -0.000 0.000 0.305 114 G C 0.199 175.102 174.900 0.005 0.000 1.311 114 G CA -0.191 44.919 45.100 0.015 0.000 0.813 114 G HN 0.379 nan 8.290 nan 0.000 0.480 115 S N -1.048 114.659 115.700 0.011 0.000 2.496 115 S HA 0.166 4.636 4.470 -0.000 0.000 0.224 115 S C 1.055 175.653 174.600 -0.003 0.000 0.996 115 S CA 0.182 58.386 58.200 0.006 0.000 0.927 115 S CB -0.022 63.188 63.200 0.015 0.000 0.774 115 S HN 0.545 nan 8.310 nan 0.000 0.524 116 R N 1.896 122.391 120.500 -0.008 0.000 2.577 116 R HA 0.470 4.810 4.340 -0.000 0.000 0.269 116 R C -2.803 173.464 176.300 -0.056 0.000 1.084 116 R CA -2.039 54.044 56.100 -0.028 0.000 1.163 116 R CB -0.297 29.985 30.300 -0.030 0.000 1.100 116 R HN 0.173 nan 8.270 nan 0.000 0.547 117 P HA 0.074 nan 4.420 nan 0.000 0.272 117 P C -2.404 174.813 177.300 -0.138 0.000 1.223 117 P CA -1.136 61.906 63.100 -0.096 0.000 0.784 117 P CB 0.215 31.854 31.700 -0.101 0.000 0.923 118 P HA 0.028 nan 4.420 nan 0.000 0.271 118 P C -0.462 176.685 177.300 -0.256 0.000 1.218 118 P CA -0.028 62.957 63.100 -0.191 0.000 0.780 118 P CB 0.470 32.081 31.700 -0.148 0.000 0.901 119 c N 2.171 120.540 118.600 -0.385 0.000 2.689 119 c HA 0.371 4.941 4.570 -0.000 0.000 0.409 119 c C 1.150 175.049 174.090 -0.319 0.000 1.293 119 c CA 0.327 56.391 56.329 -0.441 0.000 2.136 119 c CB -0.357 41.712 42.510 -0.734 0.000 2.719 119 c HN 0.665 nan 8.230 nan 0.000 0.644 120 T N -0.681 113.719 114.554 -0.256 0.000 2.847 120 T HA 0.464 4.814 4.350 -0.000 0.000 0.291 120 T C 0.956 175.558 174.700 -0.164 0.000 0.998 120 T CA 0.053 62.043 62.100 -0.183 0.000 0.967 120 T CB 1.412 70.196 68.868 -0.140 0.000 0.954 120 T HN 0.865 nan 8.240 nan 0.000 0.441 121 G N 2.259 110.972 108.800 -0.146 0.000 2.532 121 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.222 121 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.222 121 G C 0.505 175.354 174.900 -0.085 0.000 1.102 121 G CA 0.601 45.633 45.100 -0.114 0.000 0.742 121 G HN 0.981 nan 8.290 nan 0.000 0.577 122 E N 0.224 120.373 120.200 -0.084 0.000 2.003 122 E HA 0.493 4.843 4.350 -0.000 0.000 0.279 122 E C -0.023 176.535 176.600 -0.070 0.000 1.132 122 E CA -0.390 55.970 56.400 -0.067 0.000 0.888 122 E CB 0.800 30.463 29.700 -0.062 0.000 1.056 122 E HN 0.093 nan 8.360 nan 0.000 0.399 123 G N 3.242 112.008 108.800 -0.056 0.000 2.739 123 G HA2 0.206 4.166 3.960 -0.000 0.000 0.292 123 G HA3 0.206 4.166 3.960 -0.000 0.000 0.292 123 G C -1.254 173.625 174.900 -0.036 0.000 1.444 123 G CA -0.776 44.291 45.100 -0.056 0.000 1.144 123 G HN 0.424 nan 8.290 nan 0.000 0.550 124 D N 1.366 121.743 120.400 -0.039 0.000 2.225 124 D HA 0.368 5.008 4.640 -0.000 0.000 0.249 124 D C 0.475 176.762 176.300 -0.022 0.000 1.052 124 D CA 0.156 54.140 54.000 -0.027 0.000 0.909 124 D CB 1.565 42.347 40.800 -0.030 0.000 1.186 124 D HN 0.210 nan 8.370 nan 0.000 0.431 125 T N 2.973 117.525 114.554 -0.004 0.000 2.853 125 T HA 0.228 4.578 4.350 -0.000 0.000 0.298 125 T C -1.940 172.752 174.700 -0.014 0.000 0.978 125 T CA -0.799 61.305 62.100 0.008 0.000 1.152 125 T CB 0.448 69.334 68.868 0.030 0.000 0.914 125 T HN 0.125 nan 8.240 nan 0.000 0.539 126 P HA 0.218 nan 4.420 nan 0.000 0.272 126 P C 0.114 177.397 177.300 -0.028 0.000 1.240 126 P CA -0.606 62.468 63.100 -0.044 0.000 0.791 126 P CB 0.585 32.241 31.700 -0.074 0.000 0.978 127 K N 0.051 120.433 120.400 -0.031 0.000 2.319 127 K HA 0.155 4.475 4.320 -0.000 0.000 0.265 127 K C -0.063 176.521 176.600 -0.028 0.000 1.000 127 K CA -0.197 56.074 56.287 -0.027 0.000 0.943 127 K CB 0.277 32.758 32.500 -0.030 0.000 0.950 127 K HN 0.463 nan 8.250 nan 0.000 0.485 128 c N 2.668 121.254 118.600 -0.023 0.000 2.227 128 c HA 0.226 4.795 4.570 -0.000 0.000 0.333 128 c C 0.316 174.368 174.090 -0.063 0.000 1.145 128 c CA -0.290 56.025 56.329 -0.024 0.000 1.643 128 c CB -1.228 41.283 42.510 0.002 0.000 2.185 128 c HN 0.617 nan 8.230 nan 0.000 0.497 129 S N 5.198 120.840 115.700 -0.096 0.000 2.448 129 S HA 0.401 4.871 4.470 -0.000 0.000 0.320 129 S C 0.170 174.567 174.600 -0.339 0.000 1.071 129 S CA -0.487 57.620 58.200 -0.155 0.000 1.113 129 S CB 0.198 63.335 63.200 -0.105 0.000 0.972 129 S HN 0.839 nan 8.310 nan 0.000 0.465 130 K N 3.959 124.063 120.400 -0.494 0.000 3.006 130 K HA 0.153 4.473 4.320 -0.000 0.000 0.262 130 K C 0.116 176.225 176.600 -0.818 0.000 1.289 130 K CA -0.137 55.437 56.287 -1.187 0.000 1.245 130 K CB -0.305 31.730 32.500 -0.776 0.000 1.614 130 K HN 0.738 nan 8.250 nan 0.000 0.322 131 T N -3.224 111.063 114.554 -0.444 0.000 2.883 131 T HA 0.426 4.775 4.350 -0.000 0.000 0.301 131 T C -0.114 174.628 174.700 0.070 0.000 1.158 131 T CA -0.885 61.169 62.100 -0.077 0.000 1.007 131 T CB 1.197 70.034 68.868 -0.051 0.000 1.186 131 T HN 0.126 nan 8.240 nan 0.000 0.499 132 c N 1.927 120.619 118.600 0.153 0.000 2.349 132 c HA 0.679 5.249 4.570 -0.000 0.000 0.361 132 c C 0.861 175.012 174.090 0.103 0.000 1.189 132 c CA -0.823 55.599 56.329 0.155 0.000 2.155 132 c CB 0.716 43.404 42.510 0.296 0.000 2.336 132 c HN 1.105 nan 8.230 nan 0.000 0.540 133 E N 2.664 122.901 120.200 0.062 0.000 2.436 133 E HA 0.174 4.524 4.350 -0.000 0.000 0.262 133 E C -2.365 174.304 176.600 0.116 0.000 1.063 133 E CA -0.650 55.785 56.400 0.060 0.000 0.944 133 E CB -0.207 29.510 29.700 0.029 0.000 0.950 133 E HN 0.431 nan 8.360 nan 0.000 0.444 134 P HA 0.010 nan 4.420 nan 0.000 0.268 134 P C 0.687 178.054 177.300 0.112 0.000 1.204 134 P CA 0.842 63.997 63.100 0.091 0.000 0.768 134 P CB 0.941 32.680 31.700 0.065 0.000 0.842 135 G N 1.865 110.725 108.800 0.100 0.000 2.234 135 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 135 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 135 G C -0.188 174.781 174.900 0.113 0.000 0.997 135 G CA -0.052 45.102 45.100 0.089 0.000 0.623 135 G HN 0.607 nan 8.290 nan 0.000 0.514 136 Y N 2.433 122.757 120.300 0.041 0.000 2.309 136 Y HA 0.610 5.160 4.550 0.000 0.000 0.327 136 Y C 0.256 176.180 175.900 0.041 0.000 1.172 136 Y CA 0.231 58.357 58.100 0.043 0.000 1.280 136 Y CB 1.407 39.897 38.460 0.050 0.000 1.234 136 Y HN 0.183 nan 8.280 nan 0.000 0.512 137 S N 6.963 122.149 115.700 -0.856 0.000 2.549 137 S HA 0.490 4.959 4.470 -0.000 0.000 0.280 137 S C -2.599 171.495 174.600 -0.843 0.000 1.109 137 S CA -1.191 56.673 58.200 -0.559 0.000 0.905 137 S CB 2.111 65.142 63.200 -0.281 0.000 1.081 137 S HN 0.609 nan 8.310 nan 0.000 0.477 138 P HA 0.274 nan 4.420 nan 0.000 0.318 138 P C -0.131 177.188 177.300 0.032 0.000 1.309 138 P CA -0.439 62.596 63.100 -0.109 0.000 0.736 138 P CB 0.117 31.790 31.700 -0.044 0.000 1.440 139 S N -1.841 113.901 115.700 0.070 0.000 2.596 139 S HA -0.032 4.437 4.470 -0.000 0.000 0.260 139 S C 1.307 176.024 174.600 0.195 0.000 1.336 139 S CA -0.270 58.014 58.200 0.140 0.000 0.993 139 S CB -0.445 62.821 63.200 0.110 0.000 0.923 139 S HN 0.491 nan 8.310 nan 0.000 0.567 140 Y N 1.705 122.067 120.300 0.103 0.000 2.081 140 Y HA -0.226 4.324 4.550 -0.001 0.000 0.280 140 Y C 2.579 178.523 175.900 0.073 0.000 1.163 140 Y CA 2.482 60.636 58.100 0.090 0.000 1.135 140 Y CB -0.459 38.040 38.460 0.066 0.000 0.970 140 Y HN 0.871 nan 8.280 nan 0.000 0.498 141 K N 0.301 120.792 120.400 0.151 0.000 2.063 141 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 141 K C 1.797 178.392 176.600 -0.008 0.000 1.048 141 K CA 2.170 58.488 56.287 0.052 0.000 0.928 141 K CB -0.276 32.301 32.500 0.128 0.000 0.713 141 K HN 0.541 nan 8.250 nan 0.000 0.442 142 E N -0.053 120.159 120.200 0.020 0.000 2.347 142 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 142 E C 0.882 177.463 176.600 -0.032 0.000 1.008 142 E CA 0.862 57.264 56.400 0.002 0.000 0.852 142 E CB 0.070 29.778 29.700 0.014 0.000 0.783 142 E HN 0.351 nan 8.360 nan 0.000 0.505 143 D N 0.406 120.786 120.400 -0.032 0.000 2.339 143 D HA -0.014 4.626 4.640 -0.000 0.000 0.217 143 D C -0.106 176.122 176.300 -0.119 0.000 1.050 143 D CA 0.137 54.134 54.000 -0.005 0.000 0.856 143 D CB 0.305 41.200 40.800 0.158 0.000 0.922 143 D HN -0.214 nan 8.370 nan 0.000 0.518 144 K N 0.614 120.879 120.400 -0.224 0.000 2.368 144 K HA 0.153 4.473 4.320 -0.000 0.000 0.282 144 K C -0.717 175.675 176.600 -0.348 0.000 1.035 144 K CA -0.050 56.040 56.287 -0.329 0.000 0.973 144 K CB 0.675 32.911 32.500 -0.440 0.000 0.957 144 K HN 0.282 nan 8.250 nan 0.000 0.474 145 H N 1.789 120.711 119.070 -0.246 0.000 2.539 145 H HA 0.329 4.884 4.556 -0.001 0.000 0.332 145 H C -0.732 174.520 175.328 -0.126 0.000 1.031 145 H CA -0.361 55.670 56.048 -0.028 0.000 1.206 145 H CB 0.526 30.340 29.762 0.087 0.000 1.446 145 H HN 0.305 nan 8.280 nan 0.000 0.496 146 F N 0.877 120.829 119.950 0.004 0.000 2.425 146 F HA 0.530 5.057 4.527 -0.000 0.000 0.331 146 F C 1.230 176.570 175.800 -0.766 0.000 1.085 146 F CA -0.663 57.147 58.000 -0.317 0.000 1.028 146 F CB 1.543 40.379 39.000 -0.273 0.000 1.177 146 F HN 0.577 nan 8.300 nan 0.000 0.487 147 G N -0.151 107.791 108.800 -1.431 0.000 2.412 147 G HA2 0.386 4.345 3.960 -0.000 0.000 0.318 147 G HA3 0.386 4.345 3.960 -0.000 0.000 0.318 147 G C -0.466 173.997 174.900 -0.729 0.000 1.146 147 G CA -0.402 43.510 45.100 -1.980 0.000 0.882 147 G HN 0.880 nan 8.290 nan 0.000 0.501 148 c N 0.677 118.996 118.600 -0.468 0.000 3.183 148 c HA 0.593 5.163 4.570 -0.000 0.000 0.285 148 c C 0.945 174.973 174.090 -0.105 0.000 1.313 148 c CA 0.100 56.302 56.329 -0.212 0.000 1.711 148 c CB -1.736 40.692 42.510 -0.137 0.000 2.135 148 c HN 0.894 nan 8.230 nan 0.000 0.651 149 S N -0.850 114.800 115.700 -0.084 0.000 2.543 149 S HA 0.596 5.065 4.470 -0.000 0.000 0.274 149 S C -1.092 173.578 174.600 0.117 0.000 1.149 149 S CA -0.316 57.927 58.200 0.072 0.000 0.866 149 S CB 1.480 64.787 63.200 0.179 0.000 1.111 149 S HN 0.118 nan 8.310 nan 0.000 0.457 150 S N 1.722 117.510 115.700 0.146 0.000 2.736 150 S HA 0.787 5.257 4.470 -0.000 0.000 0.285 150 S C -1.335 173.308 174.600 0.071 0.000 1.163 150 S CA -0.622 57.633 58.200 0.091 0.000 1.025 150 S CB 0.252 63.578 63.200 0.210 0.000 1.030 150 S HN 1.228 nan 8.310 nan 0.000 0.486 151 Y N 0.630 120.914 120.300 -0.026 0.000 2.677 151 Y HA 0.846 5.396 4.550 -0.000 0.000 0.334 151 Y C -0.622 175.201 175.900 -0.127 0.000 1.154 151 Y CA -1.325 56.739 58.100 -0.061 0.000 1.070 151 Y CB 0.834 39.262 38.460 -0.054 0.000 1.294 151 Y HN 0.338 nan 8.280 nan 0.000 0.475 152 S N 1.053 116.847 115.700 0.157 0.000 2.478 152 S HA 0.597 5.067 4.470 -0.000 0.000 0.312 152 S C -0.945 173.706 174.600 0.085 0.000 1.094 152 S CA -0.800 57.426 58.200 0.043 0.000 1.081 152 S CB 1.425 64.633 63.200 0.013 0.000 1.007 152 S HN 0.556 nan 8.310 nan 0.000 0.475 153 V N 2.948 122.890 119.914 0.046 0.000 2.546 153 V HA 0.513 4.633 4.120 -0.000 0.000 0.284 153 V C 0.863 176.957 176.094 -0.000 0.000 1.050 153 V CA -0.739 61.581 62.300 0.033 0.000 0.981 153 V CB 0.909 32.741 31.823 0.015 0.000 0.990 153 V HN 1.025 nan 8.190 nan 0.000 0.474 154 A N 3.650 126.469 122.820 -0.001 0.000 2.448 154 A HA 0.118 4.437 4.320 -0.000 0.000 0.239 154 A C 0.848 178.433 177.584 0.001 0.000 1.080 154 A CA -0.127 51.908 52.037 -0.002 0.000 0.779 154 A CB -0.115 18.882 19.000 -0.005 0.000 1.026 154 A HN 0.850 nan 8.150 nan 0.000 0.499 155 N N 2.088 120.793 118.700 0.009 0.000 2.971 155 N HA -0.020 4.719 4.740 -0.000 0.000 0.294 155 N C -0.884 174.646 175.510 0.033 0.000 1.210 155 N CA 0.209 53.273 53.050 0.023 0.000 1.157 155 N CB -0.694 37.811 38.487 0.029 0.000 1.450 155 N HN 0.620 nan 8.380 nan 0.000 0.527 156 N N 1.440 120.160 118.700 0.033 0.000 2.533 156 N HA 0.004 4.744 4.740 -0.000 0.000 0.289 156 N C 0.549 176.091 175.510 0.054 0.000 1.103 156 N CA -0.252 52.817 53.050 0.032 0.000 0.877 156 N CB 1.242 39.733 38.487 0.006 0.000 1.419 156 N HN 0.357 nan 8.380 nan 0.000 0.517 157 E N 2.678 122.927 120.200 0.082 0.000 2.065 157 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 157 E C 0.591 177.196 176.600 0.008 0.000 1.016 157 E CA 1.762 58.234 56.400 0.121 0.000 0.818 157 E CB 0.339 30.048 29.700 0.014 0.000 0.749 157 E HN 0.379 nan 8.360 nan 0.000 0.453 158 K N 0.743 121.100 120.400 -0.072 0.000 2.057 158 K HA -0.122 4.197 4.320 -0.000 0.000 0.207 158 K C 1.998 178.540 176.600 -0.097 0.000 1.049 158 K CA 1.604 57.812 56.287 -0.132 0.000 0.931 158 K CB -0.179 32.252 32.500 -0.114 0.000 0.714 158 K HN 0.254 nan 8.250 nan 0.000 0.440 159 E N -0.264 119.909 120.200 -0.045 0.000 2.110 159 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 159 E C 1.698 178.293 176.600 -0.009 0.000 0.988 159 E CA 0.939 57.322 56.400 -0.029 0.000 0.804 159 E CB -0.100 29.588 29.700 -0.020 0.000 0.745 159 E HN 0.109 nan 8.360 nan 0.000 0.458 160 I N 0.635 121.212 120.570 0.011 0.000 2.252 160 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 160 I C 2.257 178.408 176.117 0.056 0.000 1.102 160 I CA 1.424 62.736 61.300 0.020 0.000 1.385 160 I CB -0.531 37.463 38.000 -0.010 0.000 1.064 160 I HN 0.138 nan 8.210 nan 0.000 0.414 161 M N -0.112 119.478 119.600 -0.016 0.000 2.117 161 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 161 M C 2.387 178.634 176.300 -0.089 0.000 1.065 161 M CA 1.960 57.077 55.300 -0.306 0.000 1.114 161 M CB -0.507 31.526 32.600 -0.946 0.000 1.361 161 M HN 0.275 nan 8.290 nan 0.000 0.408 162 A N -0.021 122.759 122.820 -0.067 0.000 1.902 162 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 162 A C 1.950 179.616 177.584 0.138 0.000 1.181 162 A CA 2.083 54.135 52.037 0.025 0.000 0.623 162 A CB -0.642 18.347 19.000 -0.018 0.000 0.818 162 A HN 0.458 nan 8.150 nan 0.000 0.443 163 E N 0.416 120.683 120.200 0.112 0.000 2.051 163 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 163 E C 1.683 178.411 176.600 0.214 0.000 0.991 163 E CA 1.607 58.095 56.400 0.148 0.000 0.799 163 E CB -0.423 29.345 29.700 0.113 0.000 0.748 163 E HN 0.628 nan 8.360 nan 0.000 0.449 164 I N -0.268 120.443 120.570 0.235 0.000 2.202 164 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 164 I C 2.157 178.448 176.117 0.291 0.000 1.091 164 I CA 1.341 62.826 61.300 0.309 0.000 1.368 164 I CB -0.411 37.845 38.000 0.427 0.000 1.058 164 I HN 0.198 nan 8.210 nan 0.000 0.410 165 Y N 1.698 121.989 120.300 -0.015 0.000 2.165 165 Y HA -0.339 4.210 4.550 -0.001 0.000 0.286 165 Y C 2.630 178.617 175.900 0.145 0.000 1.155 165 Y CA 2.070 59.998 58.100 -0.286 0.000 1.164 165 Y CB -0.036 38.341 38.460 -0.139 0.000 0.978 165 Y HN 0.008 nan 8.280 nan 0.000 0.513 166 K N -0.463 120.144 120.400 0.345 0.000 2.099 166 K HA -0.022 4.297 4.320 -0.000 0.000 0.203 166 K C 1.080 177.921 176.600 0.402 0.000 1.047 166 K CA 1.478 57.966 56.287 0.334 0.000 0.963 166 K CB -0.081 32.594 32.500 0.291 0.000 0.759 166 K HN 0.397 nan 8.250 nan 0.000 0.451 167 N N -0.538 118.382 118.700 0.366 0.000 2.205 167 N HA 0.155 4.895 4.740 -0.000 0.000 0.201 167 N C -0.308 175.349 175.510 0.245 0.000 1.128 167 N CA 0.084 53.364 53.050 0.384 0.000 0.867 167 N CB 1.492 40.156 38.487 0.295 0.000 0.996 167 N HN 0.326 nan 8.380 nan 0.000 0.503 168 G N 1.083 109.991 108.800 0.180 0.000 2.592 168 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.684 168 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.684 168 G C -2.982 172.015 174.900 0.163 0.000 1.291 168 G CA -1.279 43.804 45.100 -0.029 0.000 0.891 168 G HN -0.155 nan 8.290 nan 0.000 0.544 169 P HA 0.383 nan 4.420 nan 0.000 0.266 169 P C 0.468 177.846 177.300 0.131 0.000 1.193 169 P CA 0.433 63.636 63.100 0.172 0.000 0.770 169 P CB 0.923 32.711 31.700 0.146 0.000 0.836 170 V N -0.938 119.030 119.914 0.090 0.000 3.158 170 V HA 0.609 4.728 4.120 -0.000 0.000 0.315 170 V C -0.422 175.698 176.094 0.044 0.000 1.148 170 V CA -1.017 61.289 62.300 0.010 0.000 1.042 170 V CB 1.895 33.665 31.823 -0.088 0.000 1.101 170 V HN 0.450 nan 8.190 nan 0.000 0.448 171 E N -0.091 120.129 120.200 0.034 0.000 2.204 171 E HA 0.715 5.064 4.350 -0.000 0.000 0.276 171 E C -0.236 176.356 176.600 -0.013 0.000 0.974 171 E CA -0.173 56.285 56.400 0.097 0.000 0.815 171 E CB 1.767 31.665 29.700 0.331 0.000 1.119 171 E HN 1.218 nan 8.360 nan 0.000 0.393 172 G N 1.242 110.035 108.800 -0.012 0.000 2.766 172 G HA2 0.774 4.733 3.960 -0.000 0.000 0.288 172 G HA3 0.774 4.733 3.960 -0.000 0.000 0.288 172 G C -1.625 173.295 174.900 0.033 0.000 1.408 172 G CA -0.312 44.769 45.100 -0.032 0.000 0.852 172 G HN 0.655 nan 8.290 nan 0.000 0.487 173 A N -0.915 121.948 122.820 0.072 0.000 2.594 173 A HA 0.906 5.225 4.320 -0.000 0.000 0.295 173 A C -1.280 176.440 177.584 0.226 0.000 1.071 173 A CA -0.610 51.497 52.037 0.116 0.000 0.685 173 A CB 1.415 20.446 19.000 0.052 0.000 1.285 173 A HN 2.050 nan 8.150 nan 0.000 0.405 174 F N -0.752 119.166 119.950 -0.052 0.000 2.686 174 F HA 0.801 5.329 4.527 0.002 0.000 0.311 174 F C -0.385 175.362 175.800 -0.089 0.000 1.128 174 F CA -1.052 56.921 58.000 -0.045 0.000 0.946 174 F CB 1.024 40.013 39.000 -0.018 0.000 1.336 174 F HN 0.330 nan 8.300 nan 0.000 0.457 175 S N 1.401 117.020 115.700 -0.136 0.000 2.474 175 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 175 S C -0.481 173.810 174.600 -0.516 0.000 1.227 175 S CA -0.597 57.392 58.200 -0.351 0.000 1.050 175 S CB 0.944 64.015 63.200 -0.215 0.000 0.939 175 S HN 0.527 nan 8.310 nan 0.000 0.490 176 V N 5.203 124.693 119.914 -0.707 0.000 2.383 176 V HA 0.345 4.465 4.120 -0.000 0.000 0.275 176 V C -0.784 175.039 176.094 -0.451 0.000 1.036 176 V CA -0.462 61.495 62.300 -0.573 0.000 0.889 176 V CB 0.075 31.555 31.823 -0.572 0.000 0.985 176 V HN 0.751 nan 8.190 nan 0.000 0.459 177 Y N 1.987 122.244 120.300 -0.071 0.000 2.496 177 Y HA 0.257 4.807 4.550 -0.002 0.000 0.331 177 Y C 1.750 177.735 175.900 0.142 0.000 1.140 177 Y CA -0.034 58.059 58.100 -0.013 0.000 1.166 177 Y CB 1.813 40.169 38.460 -0.174 0.000 1.249 177 Y HN 0.679 nan 8.280 nan 0.000 0.479 178 S N -0.580 115.287 115.700 0.278 0.000 2.402 178 S HA -0.246 4.224 4.470 -0.000 0.000 0.233 178 S C 1.299 176.059 174.600 0.266 0.000 1.030 178 S CA 1.760 60.080 58.200 0.200 0.000 1.003 178 S CB -0.503 62.782 63.200 0.140 0.000 0.813 178 S HN 0.866 nan 8.310 nan 0.000 0.477 179 D N 0.622 121.258 120.400 0.393 0.000 2.310 179 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 179 D C 1.474 178.070 176.300 0.493 0.000 0.965 179 D CA 0.486 54.733 54.000 0.411 0.000 0.879 179 D CB -0.842 40.225 40.800 0.444 0.000 0.921 179 D HN 0.562 nan 8.370 nan 0.000 0.510 180 F N 1.263 121.419 119.950 0.342 0.000 2.259 180 F HA 0.092 4.618 4.527 -0.002 0.000 0.298 180 F C 1.983 177.940 175.800 0.261 0.000 1.088 180 F CA 0.580 58.635 58.000 0.092 0.000 1.358 180 F CB -0.057 38.824 39.000 -0.199 0.000 1.040 180 F HN -0.144 nan 8.300 nan 0.000 0.505 181 L N -0.162 121.207 121.223 0.242 0.000 2.127 181 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 181 L C 1.535 178.575 176.870 0.283 0.000 1.089 181 L CA 0.781 55.735 54.840 0.190 0.000 0.757 181 L CB -0.735 41.206 42.059 -0.196 0.000 0.899 181 L HN 0.188 nan 8.230 nan 0.000 0.434 182 L N -1.653 119.659 121.223 0.148 0.000 2.653 182 L HA 0.092 4.431 4.340 -0.000 0.000 0.231 182 L C 0.436 177.276 176.870 -0.050 0.000 1.153 182 L CA -0.052 54.831 54.840 0.073 0.000 0.933 182 L CB -1.185 40.914 42.059 0.066 0.000 1.175 182 L HN 0.057 nan 8.230 nan 0.000 0.473 183 Y N 0.437 120.597 120.300 -0.232 0.000 2.811 183 Y HA -0.097 4.452 4.550 -0.001 0.000 0.334 183 Y C 1.310 176.915 175.900 -0.492 0.000 1.247 183 Y CA 0.894 58.784 58.100 -0.349 0.000 1.526 183 Y CB 0.488 38.608 38.460 -0.565 0.000 1.284 183 Y HN -0.011 nan 8.280 nan 0.000 0.586 184 K N 2.053 121.784 120.400 -1.116 0.000 2.567 184 K HA 0.239 4.559 4.320 -0.000 0.000 0.199 184 K C -0.738 175.312 176.600 -0.918 0.000 1.412 184 K CA 0.808 56.607 56.287 -0.812 0.000 1.020 184 K CB 0.617 32.855 32.500 -0.436 0.000 1.487 184 K HN 0.677 nan 8.250 nan 0.000 0.531 185 S N -1.815 113.238 115.700 -1.079 0.000 2.661 185 S HA 0.717 5.187 4.470 -0.000 0.000 0.268 185 S C 0.135 174.560 174.600 -0.292 0.000 1.162 185 S CA -0.453 57.417 58.200 -0.550 0.000 0.817 185 S CB 0.984 64.029 63.200 -0.257 0.000 1.141 185 S HN 0.609 nan 8.310 nan 0.000 0.477 186 G N -0.593 108.190 108.800 -0.028 0.000 2.741 186 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.222 186 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.222 186 G C -0.781 174.245 174.900 0.210 0.000 1.364 186 G CA -0.433 44.700 45.100 0.056 0.000 0.866 186 G HN 1.728 nan 8.290 nan 0.000 0.555 187 V N 1.152 121.163 119.914 0.162 0.000 2.348 187 V HA 0.427 4.547 4.120 -0.000 0.000 0.270 187 V C 0.377 176.651 176.094 0.300 0.000 1.037 187 V CA -0.235 62.187 62.300 0.204 0.000 0.872 187 V CB 0.859 32.767 31.823 0.140 0.000 1.002 187 V HN 0.837 nan 8.190 nan 0.000 0.464 188 Y N 5.341 125.839 120.300 0.331 0.000 2.526 188 Y HA 0.310 4.859 4.550 -0.001 0.000 0.330 188 Y C 0.340 176.399 175.900 0.265 0.000 1.156 188 Y CA 0.407 58.727 58.100 0.366 0.000 1.419 188 Y CB 0.450 39.170 38.460 0.432 0.000 1.250 188 Y HN 0.621 nan 8.280 nan 0.000 0.540 189 Q N 4.727 124.123 119.800 -0.673 0.000 2.271 189 Q HA 0.104 4.444 4.340 -0.000 0.000 0.268 189 Q C -1.645 174.004 176.000 -0.585 0.000 1.021 189 Q CA -1.082 54.362 55.803 -0.599 0.000 0.802 189 Q CB 1.543 30.066 28.738 -0.358 0.000 1.282 189 Q HN 0.787 nan 8.270 nan 0.000 0.431 190 H N 2.069 121.025 119.070 -0.189 0.000 2.899 190 H HA 0.189 4.744 4.556 -0.001 0.000 0.303 190 H C 0.378 175.698 175.328 -0.013 0.000 1.042 190 H CA 0.426 56.461 56.048 -0.022 0.000 1.479 190 H CB 0.630 30.455 29.762 0.105 0.000 1.493 190 H HN 0.433 nan 8.280 nan 0.000 0.534 191 V N 1.206 120.884 119.914 -0.392 0.000 3.431 191 V HA 0.352 4.472 4.120 -0.000 0.000 0.255 191 V C 0.441 176.302 176.094 -0.388 0.000 1.403 191 V CA 0.512 62.576 62.300 -0.393 0.000 1.101 191 V CB 0.227 31.962 31.823 -0.145 0.000 0.891 191 V HN 0.624 nan 8.190 nan 0.000 0.446 192 S N -1.111 114.476 115.700 -0.188 0.000 2.615 192 S HA 0.749 5.219 4.470 -0.000 0.000 0.269 192 S C -0.391 174.383 174.600 0.289 0.000 1.161 192 S CA 0.474 58.690 58.200 0.025 0.000 0.817 192 S CB 1.234 64.461 63.200 0.044 0.000 1.131 192 S HN 2.328 nan 8.310 nan 0.000 0.467 193 G N 2.049 111.004 108.800 0.259 0.000 2.674 193 G HA2 0.074 4.033 3.960 -0.000 0.000 0.686 193 G HA3 0.074 4.033 3.960 -0.000 0.000 0.686 193 G C -0.872 174.243 174.900 0.358 0.000 1.195 193 G CA -0.250 45.027 45.100 0.295 0.000 0.776 193 G HN 1.017 nan 8.290 nan 0.000 0.654 194 E N 0.819 121.164 120.200 0.242 0.000 2.404 194 E HA 0.460 4.810 4.350 -0.000 0.000 0.261 194 E C 0.523 177.234 176.600 0.185 0.000 1.074 194 E CA -0.760 55.765 56.400 0.209 0.000 0.917 194 E CB 1.396 31.161 29.700 0.108 0.000 0.965 194 E HN 0.889 nan 8.360 nan 0.000 0.433 195 I N 2.368 122.985 120.570 0.079 0.000 2.618 195 I HA -0.108 4.062 4.170 -0.000 0.000 0.284 195 I C 0.625 176.625 176.117 -0.196 0.000 1.146 195 I CA 0.101 61.235 61.300 -0.277 0.000 1.425 195 I CB 0.633 38.447 38.000 -0.310 0.000 1.383 195 I HN 0.687 nan 8.210 nan 0.000 0.562 196 M N 5.388 124.831 119.600 -0.261 0.000 2.534 196 M HA 0.409 4.889 4.480 -0.000 0.000 0.263 196 M C 0.877 177.068 176.300 -0.181 0.000 1.152 196 M CA 0.710 55.908 55.300 -0.170 0.000 1.145 196 M CB -0.938 31.574 32.600 -0.147 0.000 1.333 196 M HN 0.787 nan 8.290 nan 0.000 0.477 197 G N -0.575 108.070 108.800 -0.258 0.000 2.361 197 G HA2 0.232 4.192 3.960 -0.000 0.000 0.331 197 G HA3 0.232 4.192 3.960 -0.000 0.000 0.331 197 G C -0.601 174.146 174.900 -0.255 0.000 1.324 197 G CA -0.728 44.248 45.100 -0.206 0.000 0.984 197 G HN 0.423 nan 8.290 nan 0.000 0.586 198 G N -1.104 107.590 108.800 -0.176 0.000 2.467 198 G HA2 0.574 4.534 3.960 -0.000 0.000 0.257 198 G HA3 0.574 4.534 3.960 -0.000 0.000 0.257 198 G C -0.631 174.187 174.900 -0.136 0.000 1.227 198 G CA 0.151 45.142 45.100 -0.183 0.000 0.835 198 G HN 1.214 nan 8.290 nan 0.000 0.556 199 H N 0.146 118.973 119.070 -0.405 0.000 2.840 199 H HA 0.606 5.163 4.556 0.001 0.000 0.340 199 H C -0.285 174.933 175.328 -0.184 0.000 1.004 199 H CA -0.235 55.603 56.048 -0.350 0.000 1.288 199 H CB 1.355 30.740 29.762 -0.628 0.000 1.607 199 H HN 0.684 nan 8.280 nan 0.000 0.522 200 A N 4.723 127.354 122.820 -0.316 0.000 2.309 200 A HA 0.634 4.953 4.320 -0.000 0.000 0.298 200 A C -0.603 176.749 177.584 -0.387 0.000 1.165 200 A CA -0.178 51.739 52.037 -0.200 0.000 0.821 200 A CB -0.313 18.692 19.000 0.009 0.000 1.102 200 A HN 0.641 nan 8.150 nan 0.000 0.500 201 I N -1.039 119.430 120.570 -0.168 0.000 3.467 201 I HA 0.705 4.874 4.170 -0.000 0.000 0.314 201 I C -0.267 175.822 176.117 -0.048 0.000 1.177 201 I CA -1.153 60.065 61.300 -0.137 0.000 0.943 201 I CB 1.549 39.542 38.000 -0.012 0.000 1.338 201 I HN 0.594 nan 8.210 nan 0.000 0.482 202 R N 1.289 121.763 120.500 -0.044 0.000 2.360 202 R HA 0.740 5.079 4.340 -0.000 0.000 0.318 202 R C -1.641 174.657 176.300 -0.003 0.000 0.950 202 R CA -0.492 55.605 56.100 -0.005 0.000 0.837 202 R CB 0.869 31.172 30.300 0.005 0.000 1.165 202 R HN 0.743 nan 8.270 nan 0.000 0.458 203 I N 7.469 128.038 120.570 -0.002 0.000 2.304 203 I HA 0.132 4.301 4.170 -0.000 0.000 0.291 203 I C 0.831 177.039 176.117 0.152 0.000 1.018 203 I CA -0.380 60.933 61.300 0.022 0.000 1.260 203 I CB 1.432 39.352 38.000 -0.132 0.000 1.390 203 I HN 0.666 nan 8.210 nan 0.000 0.475 204 L N 3.806 125.170 121.223 0.234 0.000 2.959 204 L HA 0.797 5.136 4.340 -0.000 0.000 0.259 204 L C 0.438 177.543 176.870 0.393 0.000 1.185 204 L CA -0.265 54.757 54.840 0.304 0.000 0.998 204 L CB 0.242 42.460 42.059 0.265 0.000 1.337 204 L HN 0.661 nan 8.230 nan 0.000 0.555 205 G N -0.426 108.658 108.800 0.473 0.000 2.323 205 G HA2 0.380 4.340 3.960 -0.000 0.000 0.291 205 G HA3 0.380 4.340 3.960 -0.000 0.000 0.291 205 G C -2.528 172.751 174.900 0.631 0.000 1.278 205 G CA -0.183 45.206 45.100 0.482 0.000 0.860 205 G HN 0.424 nan 8.290 nan 0.000 0.504 206 W N -1.557 119.897 121.300 0.256 0.000 3.005 206 W HA 0.876 5.536 4.660 -0.001 0.000 0.343 206 W C 0.045 176.358 176.519 -0.345 0.000 1.243 206 W CA -0.638 56.662 57.345 -0.075 0.000 1.186 206 W CB 0.876 30.210 29.460 -0.211 0.000 1.453 206 W HN 1.850 nan 8.180 nan 0.000 0.575 207 G N -0.468 107.921 108.800 -0.685 0.000 2.427 207 G HA2 0.567 4.527 3.960 -0.000 0.000 0.306 207 G HA3 0.567 4.527 3.960 -0.000 0.000 0.306 207 G C -2.470 171.934 174.900 -0.827 0.000 1.280 207 G CA -0.507 44.171 45.100 -0.702 0.000 0.837 207 G HN 1.101 nan 8.290 nan 0.000 0.482 208 V N 0.429 120.168 119.914 -0.292 0.000 2.623 208 V HA 0.633 4.753 4.120 -0.000 0.000 0.304 208 V C -0.764 175.473 176.094 0.239 0.000 1.054 208 V CA -0.583 61.707 62.300 -0.017 0.000 0.882 208 V CB 1.699 33.513 31.823 -0.016 0.000 1.002 208 V HN 0.829 nan 8.190 nan 0.000 0.424 209 E N 3.977 124.384 120.200 0.345 0.000 2.182 209 E HA 0.427 4.776 4.350 -0.000 0.000 0.258 209 E C 0.016 176.691 176.600 0.125 0.000 0.879 209 E CA -0.370 56.171 56.400 0.235 0.000 0.754 209 E CB 0.605 30.418 29.700 0.188 0.000 1.162 209 E HN 0.792 nan 8.360 nan 0.000 0.419 210 N N 3.446 122.194 118.700 0.080 0.000 2.740 210 N HA -0.264 4.475 4.740 -0.000 0.000 0.248 210 N C 0.571 176.105 175.510 0.042 0.000 1.062 210 N CA 0.242 53.321 53.050 0.048 0.000 0.704 210 N CB -0.893 37.617 38.487 0.038 0.000 0.968 210 N HN 0.916 nan 8.380 nan 0.000 0.547 211 G N -1.609 107.217 108.800 0.043 0.000 2.179 211 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 211 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 211 G C 0.124 175.039 174.900 0.026 0.000 0.977 211 G CA 0.722 45.837 45.100 0.025 0.000 0.641 211 G HN 0.409 nan 8.290 nan 0.000 0.533 212 T N 4.083 118.671 114.554 0.056 0.000 2.743 212 T HA 0.558 4.907 4.350 -0.000 0.000 0.292 212 T C -2.158 172.597 174.700 0.091 0.000 0.972 212 T CA -0.828 61.308 62.100 0.061 0.000 0.967 212 T CB 2.569 71.484 68.868 0.077 0.000 0.926 212 T HN 0.224 nan 8.240 nan 0.000 0.459 213 P HA 0.238 nan 4.420 nan 0.000 0.275 213 P C -1.324 175.944 177.300 -0.053 0.000 1.227 213 P CA -0.272 62.765 63.100 -0.105 0.000 0.781 213 P CB 0.451 32.046 31.700 -0.175 0.000 0.906 214 Y N -0.459 119.768 120.300 -0.122 0.000 2.655 214 Y HA 0.701 5.251 4.550 -0.000 0.000 0.336 214 Y C -1.736 174.098 175.900 -0.110 0.000 1.154 214 Y CA -1.687 56.361 58.100 -0.088 0.000 1.055 214 Y CB 0.744 39.239 38.460 0.058 0.000 1.295 214 Y HN 0.285 nan 8.280 nan 0.000 0.465 215 W N 2.444 123.987 121.300 0.404 0.000 2.520 215 W HA 0.611 5.270 4.660 -0.001 0.000 0.323 215 W C -1.088 175.636 176.519 0.342 0.000 1.062 215 W CA -0.931 56.593 57.345 0.300 0.000 1.215 215 W CB 1.996 31.541 29.460 0.143 0.000 1.340 215 W HN 0.539 nan 8.180 nan 0.000 0.516 216 L N 5.077 126.647 121.223 0.578 0.000 2.260 216 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 216 L C -0.711 176.258 176.870 0.164 0.000 1.057 216 L CA -0.358 54.688 54.840 0.343 0.000 0.811 216 L CB 0.289 42.539 42.059 0.318 0.000 1.184 216 L HN 0.197 nan 8.230 nan 0.000 0.429 217 V N 4.079 123.931 119.914 -0.103 0.000 2.680 217 V HA 0.739 4.858 4.120 -0.000 0.000 0.309 217 V C 0.473 176.490 176.094 -0.128 0.000 1.052 217 V CA -0.530 61.582 62.300 -0.312 0.000 0.908 217 V CB 1.663 32.852 31.823 -1.057 0.000 1.001 217 V HN 0.859 nan 8.190 nan 0.000 0.431 218 G N 1.798 110.574 108.800 -0.041 0.000 2.335 218 G HA2 0.427 4.386 3.960 -0.000 0.000 0.314 218 G HA3 0.427 4.386 3.960 -0.000 0.000 0.314 218 G C -0.509 174.312 174.900 -0.132 0.000 1.129 218 G CA -0.324 44.648 45.100 -0.214 0.000 0.912 218 G HN 0.537 nan 8.290 nan 0.000 0.443 219 N N 0.414 119.075 118.700 -0.065 0.000 2.434 219 N HA 0.311 5.050 4.740 -0.000 0.000 0.266 219 N C 0.920 176.244 175.510 -0.311 0.000 1.223 219 N CA -0.472 52.473 53.050 -0.175 0.000 0.972 219 N CB 1.491 39.759 38.487 -0.365 0.000 1.207 219 N HN 0.347 nan 8.380 nan 0.000 0.525 220 S N 0.020 115.447 115.700 -0.456 0.000 2.525 220 S HA 0.275 4.745 4.470 -0.000 0.000 0.242 220 S C -0.551 173.882 174.600 -0.278 0.000 1.164 220 S CA -0.696 57.301 58.200 -0.338 0.000 1.154 220 S CB -0.518 62.465 63.200 -0.362 0.000 0.875 220 S HN 0.515 nan 8.310 nan 0.000 0.482 221 W N 2.363 123.349 121.300 -0.524 0.000 2.390 221 W HA 0.525 5.186 4.660 0.002 0.000 0.397 221 W C 0.653 177.011 176.519 -0.269 0.000 0.839 221 W CA -1.666 55.150 57.345 -0.881 0.000 2.576 221 W CB -1.515 27.311 29.460 -1.058 0.000 1.346 221 W HN 0.422 nan 8.180 nan 0.000 0.708 222 N N -0.048 118.684 118.700 0.054 0.000 6.584 222 N HA -0.233 4.507 4.740 -0.000 0.000 0.411 222 N C 1.148 176.767 175.510 0.182 0.000 0.981 222 N CA 1.915 55.042 53.050 0.129 0.000 1.762 222 N CB -0.572 38.027 38.487 0.187 0.000 0.760 222 N HN 0.137 nan 8.380 nan 0.000 0.447 223 T N -2.431 112.220 114.554 0.161 0.000 3.088 223 T HA -0.008 4.341 4.350 -0.000 0.000 0.259 223 T C 0.966 175.780 174.700 0.190 0.000 1.122 223 T CA 1.463 63.666 62.100 0.172 0.000 1.095 223 T CB -0.217 68.733 68.868 0.137 0.000 0.930 223 T HN 0.581 nan 8.240 nan 0.000 0.508 224 D N -0.895 119.625 120.400 0.200 0.000 2.339 224 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 224 D C 0.142 176.567 176.300 0.209 0.000 1.050 224 D CA -0.668 53.432 54.000 0.167 0.000 0.856 224 D CB -0.509 40.369 40.800 0.130 0.000 0.922 224 D HN 0.667 nan 8.370 nan 0.000 0.518 225 W N 1.601 122.988 121.300 0.145 0.000 2.496 225 W HA 0.484 5.143 4.660 -0.001 0.000 0.327 225 W C 1.075 177.702 176.519 0.180 0.000 1.086 225 W CA 0.803 58.258 57.345 0.183 0.000 1.222 225 W CB 1.155 30.787 29.460 0.287 0.000 1.304 225 W HN 0.242 nan 8.180 nan 0.000 0.547 226 G N 3.639 111.686 108.800 -1.256 0.000 2.582 226 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.288 226 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.288 226 G C -0.388 174.345 174.900 -0.278 0.000 1.247 226 G CA 0.655 45.119 45.100 -1.060 0.000 0.972 226 G HN 0.759 nan 8.290 nan 0.000 0.557 227 D N 2.020 122.440 120.400 0.033 0.000 2.524 227 D HA 0.361 5.001 4.640 -0.000 0.000 0.222 227 D C 0.950 177.400 176.300 0.250 0.000 1.142 227 D CA 0.209 54.286 54.000 0.128 0.000 0.973 227 D CB -1.677 39.252 40.800 0.216 0.000 1.025 227 D HN 0.585 nan 8.370 nan 0.000 0.519 228 N N 1.902 120.714 118.700 0.188 0.000 2.741 228 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 228 N C 0.945 176.654 175.510 0.331 0.000 1.115 228 N CA 0.465 53.665 53.050 0.250 0.000 0.724 228 N CB -0.840 37.805 38.487 0.262 0.000 1.090 228 N HN 0.596 nan 8.380 nan 0.000 0.558 229 G N -2.122 106.867 108.800 0.316 0.000 2.234 229 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.235 229 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.235 229 G C 0.097 175.124 174.900 0.212 0.000 0.997 229 G CA 0.259 45.516 45.100 0.263 0.000 0.623 229 G HN 0.317 nan 8.290 nan 0.000 0.514 230 F N 0.522 120.673 119.950 0.335 0.000 2.461 230 F HA 0.852 5.380 4.527 0.000 0.000 0.332 230 F C 0.438 176.501 175.800 0.439 0.000 1.073 230 F CA -0.625 57.563 58.000 0.314 0.000 1.017 230 F CB 1.182 40.271 39.000 0.149 0.000 1.301 230 F HN 0.283 nan 8.300 nan 0.000 0.492 231 F N -1.529 118.618 119.950 0.328 0.000 2.713 231 F HA 0.703 5.231 4.527 0.002 0.000 0.311 231 F C -1.936 173.880 175.800 0.028 0.000 1.141 231 F CA -1.589 56.404 58.000 -0.012 0.000 0.939 231 F CB 1.415 40.122 39.000 -0.489 0.000 1.325 231 F HN 0.259 nan 8.300 nan 0.000 0.453 232 K N 2.821 123.264 120.400 0.071 0.000 2.259 232 K HA 0.707 5.027 4.320 -0.000 0.000 0.252 232 K C -1.570 175.197 176.600 0.278 0.000 0.936 232 K CA -0.977 55.337 56.287 0.044 0.000 0.810 232 K CB 2.656 34.997 32.500 -0.266 0.000 1.143 232 K HN 0.717 nan 8.250 nan 0.000 0.427 233 I N 3.376 124.154 120.570 0.347 0.000 2.730 233 I HA 0.246 4.415 4.170 -0.000 0.000 0.298 233 I C -1.075 175.277 176.117 0.392 0.000 1.089 233 I CA -1.250 60.326 61.300 0.460 0.000 1.041 233 I CB 1.878 40.162 38.000 0.474 0.000 1.235 233 I HN 0.590 nan 8.210 nan 0.000 0.423 234 L N 7.218 128.603 121.223 0.271 0.000 2.615 234 L HA 0.073 4.413 4.340 -0.000 0.000 0.284 234 L C 0.054 177.033 176.870 0.181 0.000 1.237 234 L CA 0.933 55.847 54.840 0.124 0.000 0.905 234 L CB 0.001 41.982 42.059 -0.129 0.000 1.149 234 L HN 0.762 nan 8.230 nan 0.000 0.499 235 R N 3.726 124.211 120.500 -0.025 0.000 2.664 235 R HA 0.659 4.999 4.340 -0.000 0.000 0.286 235 R C 0.663 176.885 176.300 -0.131 0.000 0.967 235 R CA 0.112 56.058 56.100 -0.256 0.000 0.933 235 R CB 1.276 30.953 30.300 -1.039 0.000 1.146 235 R HN 0.898 nan 8.270 nan 0.000 0.468 236 G N 1.888 110.684 108.800 -0.007 0.000 2.213 236 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 236 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 236 G C 0.307 175.247 174.900 0.067 0.000 0.991 236 G CA 0.321 45.421 45.100 -0.000 0.000 0.629 236 G HN 0.598 nan 8.290 nan 0.000 0.517 237 Q N -0.185 119.691 119.800 0.126 0.000 2.110 237 Q HA 0.332 4.672 4.340 -0.000 0.000 0.232 237 Q C 0.423 176.537 176.000 0.189 0.000 0.810 237 Q CA 0.157 56.041 55.803 0.135 0.000 1.083 237 Q CB 0.831 29.643 28.738 0.124 0.000 1.193 237 Q HN 0.338 nan 8.270 nan 0.000 0.471 238 D N 1.503 122.034 120.400 0.218 0.000 2.701 238 D HA -0.257 4.382 4.640 -0.000 0.000 0.235 238 D C -0.518 175.928 176.300 0.243 0.000 1.155 238 D CA 0.606 54.735 54.000 0.215 0.000 0.649 238 D CB -0.965 39.923 40.800 0.146 0.000 1.050 238 D HN 0.476 nan 8.370 nan 0.000 0.425 239 H N 0.046 119.237 119.070 0.202 0.000 3.046 239 H HA 0.140 4.696 4.556 0.000 0.000 0.303 239 H C 1.165 176.656 175.328 0.271 0.000 1.002 239 H CA 1.140 57.318 56.048 0.217 0.000 1.460 239 H CB 0.193 30.084 29.762 0.215 0.000 1.493 239 H HN 0.485 nan 8.280 nan 0.000 0.559 240 C N 3.305 122.531 119.300 -0.123 0.000 4.326 240 C HA -0.216 4.244 4.460 -0.000 0.000 0.284 240 C C 1.629 176.727 174.990 0.181 0.000 1.419 240 C CA 1.121 60.181 59.018 0.070 0.000 1.920 240 C CB -2.217 25.652 27.740 0.216 0.000 1.306 240 C HN 1.255 nan 8.230 nan 0.000 0.786 241 G N -0.411 108.482 108.800 0.155 0.000 2.143 241 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 241 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 241 G C 0.594 175.586 174.900 0.153 0.000 0.991 241 G CA 0.347 45.532 45.100 0.141 0.000 0.689 241 G HN 0.896 nan 8.290 nan 0.000 0.522 242 I N 0.187 120.869 120.570 0.188 0.000 2.423 242 I HA -0.059 4.111 4.170 -0.000 0.000 0.254 242 I C 1.725 177.835 176.117 -0.012 0.000 1.151 242 I CA 2.334 63.701 61.300 0.112 0.000 1.421 242 I CB -0.152 37.921 38.000 0.122 0.000 1.079 242 I HN 0.494 nan 8.210 nan 0.000 0.431 243 E N -0.585 119.649 120.200 0.057 0.000 2.481 243 E HA 0.011 4.360 4.350 -0.000 0.000 0.198 243 E C 1.785 178.393 176.600 0.013 0.000 1.027 243 E CA 0.468 56.873 56.400 0.009 0.000 0.900 243 E CB 0.277 30.058 29.700 0.135 0.000 0.993 243 E HN 0.471 nan 8.360 nan 0.000 0.482 244 S N 0.013 115.732 115.700 0.033 0.000 2.524 244 S HA 0.023 4.493 4.470 -0.000 0.000 0.216 244 S C 1.051 175.659 174.600 0.013 0.000 0.987 244 S CA 0.036 58.254 58.200 0.030 0.000 0.909 244 S CB 0.254 63.483 63.200 0.047 0.000 0.781 244 S HN 0.162 nan 8.310 nan 0.000 0.521 245 E N 0.943 121.144 120.200 0.001 0.000 4.017 245 E HA 0.277 4.627 4.350 -0.000 0.000 0.205 245 E C -1.027 175.554 176.600 -0.032 0.000 1.054 245 E CA -0.416 55.983 56.400 -0.001 0.000 1.398 245 E CB 0.258 29.974 29.700 0.027 0.000 1.164 245 E HN 0.307 nan 8.360 nan 0.000 0.445 246 I N 2.596 123.126 120.570 -0.066 0.000 2.441 246 I HA 0.194 4.363 4.170 -0.000 0.000 0.287 246 I C 0.463 176.492 176.117 -0.148 0.000 1.049 246 I CA -0.474 60.757 61.300 -0.115 0.000 1.381 246 I CB 0.656 38.576 38.000 -0.134 0.000 1.409 246 I HN 0.094 nan 8.210 nan 0.000 0.523 247 V N 3.030 122.790 119.914 -0.257 0.000 3.007 247 V HA 1.067 5.187 4.120 -0.000 0.000 0.311 247 V C -0.440 175.058 176.094 -0.993 0.000 1.120 247 V CA -0.542 61.464 62.300 -0.490 0.000 0.980 247 V CB 1.650 33.215 31.823 -0.428 0.000 1.033 247 V HN 0.987 nan 8.190 nan 0.000 0.429 248 A N 1.263 123.240 122.820 -1.406 0.000 2.588 248 A HA 1.086 5.405 4.320 -0.000 0.000 0.309 248 A C -0.069 176.506 177.584 -1.681 0.000 1.173 248 A CA -0.257 50.611 52.037 -1.949 0.000 0.631 248 A CB 0.886 19.334 19.000 -0.921 0.000 1.364 248 A HN 2.719 nan 8.150 nan 0.000 0.526 249 G N -1.321 106.934 108.800 -0.908 0.000 2.368 249 G HA2 0.584 4.543 3.960 -0.000 0.000 0.293 249 G HA3 0.584 4.543 3.960 -0.000 0.000 0.293 249 G C -1.656 173.446 174.900 0.337 0.000 1.467 249 G CA -0.617 44.367 45.100 -0.194 0.000 0.804 249 G HN 0.681 nan 8.290 nan 0.000 0.535 250 M N 1.581 121.356 119.600 0.291 0.000 2.383 250 M HA 0.433 4.913 4.480 -0.000 0.000 0.325 250 M C -2.490 173.844 176.300 0.057 0.000 1.092 250 M CA -2.517 52.892 55.300 0.181 0.000 0.961 250 M CB 1.773 34.402 32.600 0.049 0.000 1.672 250 M HN 0.348 nan 8.290 nan 0.000 0.438 251 P HA 0.179 nan 4.420 nan 0.000 0.274 251 P C -0.496 176.786 177.300 -0.030 0.000 1.231 251 P CA -0.324 62.827 63.100 0.086 0.000 0.790 251 P CB 0.602 32.541 31.700 0.399 0.000 0.951 252 c N 1.386 119.938 118.600 -0.079 0.000 2.652 252 c HA 0.279 4.848 4.570 -0.000 0.000 0.412 252 c C 1.060 175.162 174.090 0.021 0.000 1.294 252 c CA 0.824 57.123 56.329 -0.049 0.000 2.127 252 c CB -0.923 41.548 42.510 -0.065 0.000 2.691 252 c HN 0.843 nan 8.230 nan 0.000 0.615 253 T N 0.000 114.562 114.554 0.013 0.000 3.816 253 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 253 T CA 0.000 62.121 62.100 0.035 0.000 1.349 253 T CB 0.000 68.888 68.868 0.034 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658