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 1ony_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.656 176.600 0.093 0.000 1.382 2 E CA 0.000 56.436 56.400 0.060 0.000 0.976 2 E CB 0.000 29.734 29.700 0.057 0.000 0.812 3 M N 2.267 121.929 119.600 0.104 0.000 2.447 3 M HA 0.238 4.717 4.480 -0.001 0.000 0.264 3 M C 1.402 177.864 176.300 0.270 0.000 1.095 3 M CA 1.145 56.554 55.300 0.182 0.000 1.125 3 M CB 0.138 32.807 32.600 0.116 0.000 1.389 3 M HN 0.502 nan 8.290 nan 0.000 0.459 4 E N 1.609 121.920 120.200 0.185 0.000 2.152 4 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 4 E C 2.071 178.823 176.600 0.253 0.000 0.983 4 E CA 1.070 57.597 56.400 0.212 0.000 0.818 4 E CB 0.066 29.829 29.700 0.106 0.000 0.758 4 E HN 0.653 nan 8.360 nan 0.000 0.467 5 K N 0.760 121.261 120.400 0.167 0.000 2.057 5 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 5 K C 2.170 178.842 176.600 0.121 0.000 1.050 5 K CA 1.511 57.873 56.287 0.124 0.000 0.935 5 K CB -0.039 32.509 32.500 0.081 0.000 0.715 5 K HN 0.105 nan 8.250 nan 0.000 0.439 6 E N -0.203 120.084 120.200 0.145 0.000 2.072 6 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 6 E C 1.861 178.504 176.600 0.072 0.000 0.985 6 E CA 0.964 57.425 56.400 0.102 0.000 0.801 6 E CB -0.204 29.592 29.700 0.161 0.000 0.750 6 E HN 0.330 nan 8.360 nan 0.000 0.452 7 F N 2.152 122.149 119.950 0.078 0.000 2.065 7 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 7 F C 1.945 177.759 175.800 0.024 0.000 1.112 7 F CA 2.189 60.236 58.000 0.078 0.000 1.212 7 F CB -0.188 38.967 39.000 0.257 0.000 0.975 7 F HN 0.033 nan 8.300 nan 0.000 0.476 8 E N -0.461 119.792 120.200 0.089 0.000 2.204 8 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 8 E C 2.126 178.650 176.600 -0.127 0.000 0.990 8 E CA 1.208 57.591 56.400 -0.027 0.000 0.821 8 E CB -0.228 29.536 29.700 0.106 0.000 0.750 8 E HN 0.660 nan 8.360 nan 0.000 0.477 9 Q N 0.332 120.052 119.800 -0.134 0.000 2.049 9 Q HA -0.099 4.240 4.340 -0.001 0.000 0.198 9 Q C 2.307 178.142 176.000 -0.275 0.000 0.971 9 Q CA 0.994 56.703 55.803 -0.157 0.000 0.833 9 Q CB -0.060 28.606 28.738 -0.120 0.000 0.896 9 Q HN 0.336 nan 8.270 nan 0.000 0.434 10 I N 0.949 121.242 120.570 -0.461 0.000 2.286 10 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 10 I C 1.640 177.376 176.117 -0.635 0.000 1.115 10 I CA 1.042 61.897 61.300 -0.742 0.000 1.392 10 I CB -0.247 36.881 38.000 -1.454 0.000 1.065 10 I HN 0.141 nan 8.210 nan 0.000 0.418 11 D N 0.970 121.086 120.400 -0.474 0.000 2.084 11 D HA -0.190 4.449 4.640 -0.001 0.000 0.196 11 D C 2.157 178.380 176.300 -0.128 0.000 0.985 11 D CA 1.105 54.992 54.000 -0.190 0.000 0.826 11 D CB -0.126 40.549 40.800 -0.208 0.000 0.978 11 D HN 0.129 nan 8.370 nan 0.000 0.456 12 K N 0.369 120.687 120.400 -0.136 0.000 2.015 12 K HA -0.168 4.151 4.320 -0.001 0.000 0.216 12 K C 1.636 178.186 176.600 -0.084 0.000 1.052 12 K CA 2.024 58.260 56.287 -0.085 0.000 0.937 12 K CB -0.259 32.194 32.500 -0.078 0.000 0.719 12 K HN 0.210 nan 8.250 nan 0.000 0.446 13 S N -0.446 115.181 115.700 -0.121 0.000 2.631 13 S HA 0.146 4.615 4.470 -0.001 0.000 0.217 13 S C 0.857 175.393 174.600 -0.106 0.000 0.958 13 S CA 0.246 58.383 58.200 -0.105 0.000 0.920 13 S CB 0.018 63.148 63.200 -0.116 0.000 0.776 13 S HN 0.546 nan 8.310 nan 0.000 0.517 14 G N 2.223 110.957 108.800 -0.109 0.000 2.396 14 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.288 14 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.288 14 G C 0.292 175.151 174.900 -0.069 0.000 0.926 14 G CA 0.450 45.519 45.100 -0.050 0.000 1.211 14 G HN 1.213 nan 8.290 nan 0.000 0.496 15 S N -1.932 113.647 115.700 -0.202 0.000 2.624 15 S HA 0.268 4.737 4.470 -0.001 0.000 0.246 15 S C 1.186 175.686 174.600 -0.167 0.000 1.072 15 S CA -0.064 58.042 58.200 -0.158 0.000 1.045 15 S CB -0.076 63.017 63.200 -0.179 0.000 0.851 15 S HN 0.543 nan 8.310 nan 0.000 0.480 16 W N 1.744 123.010 121.300 -0.057 0.000 2.355 16 W HA 0.010 4.669 4.660 -0.001 0.000 0.309 16 W C 2.673 179.219 176.519 0.046 0.000 1.206 16 W CA 1.071 58.392 57.345 -0.039 0.000 1.284 16 W CB -0.316 29.104 29.460 -0.066 0.000 1.145 16 W HN 0.544 nan 8.180 nan 0.000 0.502 17 A N 0.371 123.361 122.820 0.282 0.000 1.902 17 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 17 A C 2.023 179.727 177.584 0.201 0.000 1.181 17 A CA 2.352 54.535 52.037 0.243 0.000 0.623 17 A CB -1.315 17.782 19.000 0.162 0.000 0.818 17 A HN 0.213 nan 8.150 nan 0.000 0.443 18 A N 0.000 122.886 122.820 0.110 0.000 1.877 18 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 18 A C 2.136 179.759 177.584 0.064 0.000 1.186 18 A CA 1.586 53.656 52.037 0.056 0.000 0.620 18 A CB -0.627 18.375 19.000 0.003 0.000 0.822 18 A HN 0.498 nan 8.150 nan 0.000 0.443 19 I N -1.997 118.615 120.570 0.070 0.000 2.226 19 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 19 I C 2.487 178.712 176.117 0.180 0.000 1.100 19 I CA 1.712 63.062 61.300 0.083 0.000 1.374 19 I CB -0.413 37.597 38.000 0.017 0.000 1.057 19 I HN 0.541 nan 8.210 nan 0.000 0.413 20 Y N 1.704 122.093 120.300 0.149 0.000 2.224 20 Y HA -0.303 4.246 4.550 -0.002 0.000 0.289 20 Y C 2.542 178.515 175.900 0.120 0.000 1.146 20 Y CA 1.671 59.869 58.100 0.163 0.000 1.182 20 Y CB -0.316 38.248 38.460 0.173 0.000 0.983 20 Y HN 0.124 nan 8.280 nan 0.000 0.524 21 Q N 0.529 120.321 119.800 -0.013 0.000 2.167 21 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 21 Q C 1.807 177.766 176.000 -0.068 0.000 0.970 21 Q CA 1.819 57.562 55.803 -0.100 0.000 0.855 21 Q CB -0.283 28.456 28.738 0.002 0.000 0.911 21 Q HN 0.545 nan 8.270 nan 0.000 0.438 22 D N -0.322 120.071 120.400 -0.012 0.000 2.097 22 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 22 D C 1.858 178.178 176.300 0.032 0.000 0.989 22 D CA 1.117 55.133 54.000 0.028 0.000 0.827 22 D CB -0.088 40.733 40.800 0.035 0.000 0.966 22 D HN 0.321 nan 8.370 nan 0.000 0.456 23 I N 1.102 121.668 120.570 -0.007 0.000 2.163 23 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 23 I C 2.666 178.743 176.117 -0.067 0.000 1.085 23 I CA 1.138 62.431 61.300 -0.011 0.000 1.347 23 I CB -0.216 37.797 38.000 0.022 0.000 1.044 23 I HN -0.076 nan 8.210 nan 0.000 0.408 24 R N -0.414 119.969 120.500 -0.195 0.000 2.103 24 R HA -0.260 4.079 4.340 -0.001 0.000 0.242 24 R C 2.393 178.668 176.300 -0.041 0.000 1.142 24 R CA 1.973 57.970 56.100 -0.172 0.000 0.960 24 R CB -0.722 29.411 30.300 -0.279 0.000 0.858 24 R HN 0.430 nan 8.270 nan 0.000 0.439 25 H N 0.953 119.963 119.070 -0.099 0.000 2.357 25 H HA -0.058 4.497 4.556 -0.001 0.000 0.301 25 H C 1.470 176.765 175.328 -0.054 0.000 1.082 25 H CA 1.752 57.761 56.048 -0.064 0.000 1.342 25 H CB 0.149 29.880 29.762 -0.052 0.000 1.389 25 H HN 0.262 nan 8.280 nan 0.000 0.511 26 E N 0.149 120.315 120.200 -0.056 0.000 2.285 26 E HA 0.114 4.463 4.350 -0.001 0.000 0.194 26 E C 0.772 177.312 176.600 -0.100 0.000 0.997 26 E CA 0.253 56.595 56.400 -0.096 0.000 0.845 26 E CB 0.107 29.800 29.700 -0.011 0.000 0.782 26 E HN 0.487 nan 8.360 nan 0.000 0.491 27 A N 1.639 124.417 122.820 -0.071 0.000 2.561 27 A HA 0.053 4.372 4.320 -0.001 0.000 0.234 27 A C 0.489 178.010 177.584 -0.105 0.000 1.055 27 A CA -0.060 51.952 52.037 -0.042 0.000 0.756 27 A CB 0.257 19.258 19.000 0.002 0.000 0.986 27 A HN 0.070 nan 8.150 nan 0.000 0.505 28 S N 0.556 116.194 115.700 -0.103 0.000 2.580 28 S HA 0.329 4.798 4.470 -0.001 0.000 0.266 28 S C -0.118 174.239 174.600 -0.404 0.000 1.354 28 S CA 0.078 58.088 58.200 -0.317 0.000 1.008 28 S CB 0.458 63.509 63.200 -0.247 0.000 0.898 28 S HN 0.785 nan 8.310 nan 0.000 0.555 29 D N -0.152 119.737 120.400 -0.851 0.000 2.890 29 D HA 0.554 5.193 4.640 -0.001 0.000 0.233 29 D C -1.632 174.035 176.300 -1.055 0.000 1.306 29 D CA -0.350 53.268 54.000 -0.637 0.000 0.929 29 D CB 0.553 41.158 40.800 -0.324 0.000 1.512 29 D HN 0.221 nan 8.370 nan 0.000 0.568 30 F N 1.899 121.522 119.950 -0.545 0.000 2.620 30 F HA 0.592 5.118 4.527 -0.001 0.000 0.320 30 F C -1.877 173.895 175.800 -0.047 0.000 1.069 30 F CA -1.938 55.807 58.000 -0.426 0.000 0.953 30 F CB 1.241 39.813 39.000 -0.713 0.000 1.322 30 F HN 0.057 nan 8.300 nan 0.000 0.479 31 P HA 0.199 nan 4.420 nan 0.000 0.271 31 P C -0.821 176.658 177.300 0.299 0.000 1.218 31 P CA -0.160 63.072 63.100 0.219 0.000 0.780 31 P CB 0.425 32.217 31.700 0.153 0.000 0.901 32 C N 2.522 121.958 119.300 0.227 0.000 3.206 32 C HA 0.263 4.722 4.460 -0.001 0.000 0.206 32 C C 1.736 176.786 174.990 0.099 0.000 1.836 32 C CA -0.318 58.818 59.018 0.196 0.000 1.382 32 C CB -1.106 26.747 27.740 0.188 0.000 2.405 32 C HN 0.693 nan 8.230 nan 0.000 0.516 33 R N 0.442 120.992 120.500 0.083 0.000 2.096 33 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 33 R C 1.977 178.268 176.300 -0.016 0.000 1.127 33 R CA 1.383 57.503 56.100 0.034 0.000 0.968 33 R CB -0.143 30.180 30.300 0.039 0.000 0.861 33 R HN 0.478 nan 8.270 nan 0.000 0.440 34 V N 1.010 120.918 119.914 -0.009 0.000 2.295 34 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 34 V C 2.420 178.328 176.094 -0.311 0.000 1.049 34 V CA 1.954 64.203 62.300 -0.085 0.000 1.024 34 V CB -0.819 31.020 31.823 0.027 0.000 0.648 34 V HN 0.413 nan 8.190 nan 0.000 0.447 35 A N -0.589 122.070 122.820 -0.269 0.000 1.978 35 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 35 A C 2.170 179.571 177.584 -0.305 0.000 1.170 35 A CA 1.626 53.394 52.037 -0.449 0.000 0.636 35 A CB -0.339 18.660 19.000 -0.002 0.000 0.810 35 A HN 0.406 nan 8.150 nan 0.000 0.448 36 K N -0.439 119.868 120.400 -0.155 0.000 2.400 36 K HA 0.228 4.547 4.320 -0.001 0.000 0.194 36 K C 0.285 176.825 176.600 -0.099 0.000 1.033 36 K CA -0.065 56.167 56.287 -0.092 0.000 1.021 36 K CB -0.356 32.127 32.500 -0.030 0.000 0.808 36 K HN 0.496 nan 8.250 nan 0.000 0.505 37 L N 2.398 123.539 121.223 -0.137 0.000 2.525 37 L HA -0.030 4.309 4.340 -0.001 0.000 0.278 37 L C -1.213 175.601 176.870 -0.094 0.000 1.218 37 L CA -0.991 53.787 54.840 -0.103 0.000 0.878 37 L CB 0.018 42.010 42.059 -0.112 0.000 1.127 37 L HN -0.108 nan 8.230 nan 0.000 0.492 38 P HA -0.229 nan 4.420 nan 0.000 0.217 38 P C 1.139 178.418 177.300 -0.036 0.000 1.151 38 P CA 1.472 64.550 63.100 -0.037 0.000 0.849 38 P CB 0.101 31.788 31.700 -0.021 0.000 0.787 39 K N -1.445 118.932 120.400 -0.039 0.000 2.280 39 K HA -0.079 4.241 4.320 -0.001 0.000 0.202 39 K C 1.207 177.790 176.600 -0.028 0.000 1.047 39 K CA 1.440 57.712 56.287 -0.025 0.000 0.942 39 K CB -0.655 31.833 32.500 -0.020 0.000 0.739 39 K HN 0.085 nan 8.250 nan 0.000 0.457 40 N N 0.525 119.175 118.700 -0.083 0.000 2.230 40 N HA 0.031 4.770 4.740 -0.001 0.000 0.202 40 N C 0.719 176.199 175.510 -0.049 0.000 1.119 40 N CA 0.022 53.014 53.050 -0.097 0.000 0.851 40 N CB 0.479 38.727 38.487 -0.399 0.000 0.990 40 N HN 0.109 nan 8.380 nan 0.000 0.497 41 K N 2.334 122.714 120.400 -0.033 0.000 2.044 41 K HA -0.131 4.188 4.320 -0.001 0.000 0.210 41 K C 1.105 177.716 176.600 0.018 0.000 1.049 41 K CA 1.380 57.661 56.287 -0.010 0.000 0.927 41 K CB -0.330 32.166 32.500 -0.007 0.000 0.713 41 K HN 0.405 nan 8.250 nan 0.000 0.443 42 N N -0.090 118.629 118.700 0.031 0.000 2.521 42 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 42 N C 0.938 176.489 175.510 0.068 0.000 1.146 42 N CA 0.508 53.581 53.050 0.039 0.000 0.893 42 N CB -0.042 38.468 38.487 0.038 0.000 0.975 42 N HN 0.112 nan 8.380 nan 0.000 0.451 43 R N -0.790 119.778 120.500 0.113 0.000 2.362 43 R HA 0.221 4.560 4.340 -0.001 0.000 0.227 43 R C -0.487 175.915 176.300 0.171 0.000 0.905 43 R CA -0.142 56.067 56.100 0.181 0.000 1.067 43 R CB 0.044 30.533 30.300 0.316 0.000 1.078 43 R HN 0.225 nan 8.270 nan 0.000 0.516 44 N N 0.796 119.564 118.700 0.112 0.000 2.342 44 N HA 0.130 4.869 4.740 -0.001 0.000 0.293 44 N C 0.151 175.647 175.510 -0.022 0.000 1.026 44 N CA -0.253 52.844 53.050 0.080 0.000 0.857 44 N CB 2.312 40.859 38.487 0.100 0.000 1.256 44 N HN 0.007 nan 8.380 nan 0.000 0.484 45 R N 1.690 122.128 120.500 -0.104 0.000 2.080 45 R HA 0.051 4.390 4.340 -0.001 0.000 0.222 45 R C -0.359 175.678 176.300 -0.437 0.000 1.107 45 R CA 1.184 57.086 56.100 -0.331 0.000 0.980 45 R CB 0.218 30.220 30.300 -0.496 0.000 0.879 45 R HN 0.476 nan 8.270 nan 0.000 0.439 46 Y N -0.407 119.903 120.300 0.016 0.000 2.409 46 Y HA 0.332 4.882 4.550 -0.001 0.000 0.343 46 Y C 0.833 176.745 175.900 0.020 0.000 0.973 46 Y CA -1.085 57.024 58.100 0.015 0.000 1.064 46 Y CB 1.570 40.035 38.460 0.009 0.000 1.207 46 Y HN -0.147 nan 8.280 nan 0.000 0.452 47 R N 0.947 121.557 120.500 0.183 0.000 2.148 47 R HA -0.126 4.213 4.340 -0.001 0.000 0.227 47 R C 0.172 176.531 176.300 0.098 0.000 1.103 47 R CA 1.961 58.126 56.100 0.107 0.000 0.983 47 R CB 0.045 30.394 30.300 0.081 0.000 0.874 47 R HN 0.878 nan 8.270 nan 0.000 0.451 48 D N -0.776 119.689 120.400 0.108 0.000 2.342 48 D HA 0.037 4.676 4.640 -0.001 0.000 0.221 48 D C -0.404 175.931 176.300 0.058 0.000 1.101 48 D CA -0.102 53.938 54.000 0.067 0.000 0.837 48 D CB 0.586 41.409 40.800 0.038 0.000 0.938 48 D HN -0.072 nan 8.370 nan 0.000 0.508 49 V N 0.656 120.627 119.914 0.095 0.000 2.357 49 V HA 0.473 4.592 4.120 -0.001 0.000 0.281 49 V C -0.484 175.652 176.094 0.069 0.000 1.015 49 V CA -0.525 61.818 62.300 0.070 0.000 0.827 49 V CB 1.270 33.162 31.823 0.114 0.000 1.018 49 V HN 0.095 nan 8.190 nan 0.000 0.432 50 S N 6.024 121.733 115.700 0.016 0.000 2.595 50 S HA 0.720 5.190 4.470 -0.001 0.000 0.281 50 S C -2.960 171.594 174.600 -0.077 0.000 1.117 50 S CA -1.205 57.015 58.200 0.032 0.000 0.873 50 S CB 2.926 66.167 63.200 0.069 0.000 1.108 50 S HN 0.561 nan 8.310 nan 0.000 0.477 51 P HA 0.425 nan 4.420 nan 0.000 0.288 51 P C -1.045 176.246 177.300 -0.014 0.000 1.267 51 P CA -0.508 62.529 63.100 -0.104 0.000 0.815 51 P CB 0.286 31.976 31.700 -0.017 0.000 0.989 52 F N 1.466 121.445 119.950 0.049 0.000 2.553 52 F HA 0.009 4.535 4.527 -0.002 0.000 0.356 52 F C 1.937 177.729 175.800 -0.015 0.000 1.142 52 F CA 0.329 58.358 58.000 0.048 0.000 1.322 52 F CB -0.395 38.615 39.000 0.017 0.000 1.126 52 F HN 0.318 nan 8.300 nan 0.000 0.599 53 D N 0.402 120.959 120.400 0.261 0.000 2.144 53 D HA -0.223 4.416 4.640 -0.001 0.000 0.199 53 D C 1.988 178.350 176.300 0.104 0.000 0.984 53 D CA 2.103 56.199 54.000 0.160 0.000 0.834 53 D CB -0.413 40.478 40.800 0.151 0.000 0.955 53 D HN 0.801 nan 8.370 nan 0.000 0.465 54 H N -0.058 119.053 119.070 0.069 0.000 2.495 54 H HA 0.069 4.624 4.556 -0.002 0.000 0.287 54 H C 1.335 176.697 175.328 0.056 0.000 1.033 54 H CA 1.585 57.631 56.048 -0.004 0.000 1.307 54 H CB -0.071 29.588 29.762 -0.172 0.000 1.401 54 H HN 0.029 nan 8.280 nan 0.000 0.555 55 S N 0.205 115.638 115.700 -0.445 0.000 2.730 55 S HA 0.159 4.628 4.470 -0.001 0.000 0.244 55 S C 0.614 175.187 174.600 -0.045 0.000 1.022 55 S CA -0.879 57.221 58.200 -0.166 0.000 1.014 55 S CB -0.045 63.078 63.200 -0.128 0.000 0.963 55 S HN 0.609 nan 8.310 nan 0.000 0.540 56 R N 1.155 121.639 120.500 -0.028 0.000 2.539 56 R HA 0.407 4.746 4.340 -0.001 0.000 0.275 56 R C -0.370 175.917 176.300 -0.021 0.000 1.077 56 R CA -0.629 55.463 56.100 -0.013 0.000 1.097 56 R CB 0.258 30.580 30.300 0.036 0.000 1.018 56 R HN 0.113 nan 8.270 nan 0.000 0.483 57 I N 2.628 123.159 120.570 -0.064 0.000 2.441 57 I HA 0.136 4.305 4.170 -0.001 0.000 0.287 57 I C 0.363 176.437 176.117 -0.072 0.000 1.049 57 I CA -0.241 61.016 61.300 -0.072 0.000 1.381 57 I CB 1.065 38.993 38.000 -0.119 0.000 1.409 57 I HN 0.645 nan 8.210 nan 0.000 0.523 58 K N 6.683 127.075 120.400 -0.013 0.000 2.235 58 K HA 0.524 4.843 4.320 -0.001 0.000 0.266 58 K C -0.621 176.001 176.600 0.036 0.000 0.980 58 K CA -0.729 55.570 56.287 0.020 0.000 0.849 58 K CB 1.851 34.396 32.500 0.075 0.000 1.098 58 K HN 0.411 nan 8.250 nan 0.000 0.445 59 L N 3.273 124.488 121.223 -0.014 0.000 2.426 59 L HA 0.106 4.445 4.340 -0.001 0.000 0.271 59 L C 0.588 177.540 176.870 0.137 0.000 1.169 59 L CA -0.168 54.658 54.840 -0.023 0.000 0.836 59 L CB 0.150 42.164 42.059 -0.074 0.000 1.112 59 L HN 0.584 nan 8.230 nan 0.000 0.465 60 H N 3.110 122.186 119.070 0.010 0.000 2.970 60 H HA 0.106 4.661 4.556 -0.001 0.000 0.226 60 H C -0.328 175.015 175.328 0.025 0.000 1.909 60 H CA -0.410 55.652 56.048 0.024 0.000 1.388 60 H CB -0.023 29.766 29.762 0.046 0.000 1.773 60 H HN 0.481 nan 8.280 nan 0.000 0.559 61 Q N 0.156 120.030 119.800 0.124 0.000 2.284 61 Q HA 0.208 4.547 4.340 -0.001 0.000 0.269 61 Q C -0.339 175.691 176.000 0.050 0.000 1.026 61 Q CA -0.845 55.003 55.803 0.075 0.000 0.831 61 Q CB 1.613 30.386 28.738 0.057 0.000 1.322 61 Q HN 0.327 nan 8.270 nan 0.000 0.419 62 E N 1.689 121.913 120.200 0.041 0.000 2.265 62 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 62 E C 0.366 176.983 176.600 0.028 0.000 0.996 62 E CA 1.474 57.892 56.400 0.030 0.000 0.832 62 E CB 0.185 29.900 29.700 0.024 0.000 0.756 62 E HN 0.756 nan 8.360 nan 0.000 0.491 63 D N 1.032 121.451 120.400 0.030 0.000 2.049 63 D HA -0.131 4.508 4.640 -0.001 0.000 0.233 63 D C 0.396 176.711 176.300 0.024 0.000 0.994 63 D CA 0.995 55.012 54.000 0.028 0.000 0.925 63 D CB 0.157 40.977 40.800 0.034 0.000 1.146 63 D HN -0.092 nan 8.370 nan 0.000 0.472 64 N N -0.401 118.309 118.700 0.017 0.000 2.491 64 N HA 0.125 4.864 4.740 -0.001 0.000 0.274 64 N C -1.239 174.267 175.510 -0.006 0.000 1.023 64 N CA -0.449 52.610 53.050 0.014 0.000 0.902 64 N CB 1.422 39.915 38.487 0.010 0.000 1.267 64 N HN 0.208 nan 8.380 nan 0.000 0.503 65 D N 2.134 122.551 120.400 0.028 0.000 2.319 65 D HA -0.053 4.586 4.640 -0.001 0.000 0.230 65 D C -0.090 176.216 176.300 0.009 0.000 1.094 65 D CA -0.057 53.953 54.000 0.017 0.000 0.856 65 D CB -0.570 40.259 40.800 0.049 0.000 0.915 65 D HN 0.394 nan 8.370 nan 0.000 0.517 66 Y N 0.859 121.098 120.300 -0.101 0.000 2.304 66 Y HA 0.483 5.032 4.550 -0.002 0.000 0.328 66 Y C -0.550 175.268 175.900 -0.138 0.000 1.123 66 Y CA -0.866 57.177 58.100 -0.095 0.000 1.218 66 Y CB 0.594 39.016 38.460 -0.064 0.000 1.207 66 Y HN 0.012 nan 8.280 nan 0.000 0.495 67 I N 6.009 125.883 120.570 -1.160 0.000 2.775 67 I HA 0.222 4.392 4.170 -0.001 0.000 0.295 67 I C -1.357 174.131 176.117 -1.049 0.000 1.287 67 I CA -0.837 59.940 61.300 -0.871 0.000 1.029 67 I CB 1.634 39.392 38.000 -0.403 0.000 1.282 67 I HN 0.647 nan 8.210 nan 0.000 0.426 68 N N 6.365 124.681 118.700 -0.639 0.000 2.671 68 N HA 0.444 5.184 4.740 -0.001 0.000 0.274 68 N C -1.141 174.252 175.510 -0.195 0.000 1.188 68 N CA 0.288 53.156 53.050 -0.304 0.000 1.065 68 N CB 0.163 38.623 38.487 -0.045 0.000 1.415 68 N HN 0.650 nan 8.380 nan 0.000 0.511 69 A N 1.384 124.079 122.820 -0.209 0.000 2.549 69 A HA 0.688 5.007 4.320 -0.001 0.000 0.297 69 A C -0.953 176.570 177.584 -0.101 0.000 1.061 69 A CA -0.636 51.318 52.037 -0.137 0.000 0.690 69 A CB 1.274 20.174 19.000 -0.167 0.000 1.287 69 A HN 0.346 nan 8.150 nan 0.000 0.402 70 S N 0.429 116.092 115.700 -0.061 0.000 2.526 70 S HA 0.614 5.083 4.470 -0.001 0.000 0.293 70 S C -1.057 173.539 174.600 -0.006 0.000 1.092 70 S CA -0.516 57.667 58.200 -0.028 0.000 0.980 70 S CB 1.584 64.775 63.200 -0.015 0.000 1.048 70 S HN 1.031 nan 8.310 nan 0.000 0.483 71 L N 3.194 124.417 121.223 0.000 0.000 2.261 71 L HA 0.556 4.895 4.340 -0.001 0.000 0.289 71 L C -1.398 175.425 176.870 -0.078 0.000 1.059 71 L CA -0.271 54.551 54.840 -0.030 0.000 0.816 71 L CB -0.075 41.960 42.059 -0.041 0.000 1.191 71 L HN 0.524 nan 8.230 nan 0.000 0.431 72 I N 5.711 126.225 120.570 -0.093 0.000 2.291 72 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 72 I C 0.082 175.965 176.117 -0.390 0.000 1.050 72 I CA 0.029 61.173 61.300 -0.259 0.000 1.245 72 I CB 0.618 38.645 38.000 0.046 0.000 1.405 72 I HN 0.472 nan 8.210 nan 0.000 0.478 73 K N 6.955 126.832 120.400 -0.871 0.000 2.292 73 K HA 0.455 4.775 4.320 -0.001 0.000 0.270 73 K C -0.713 175.659 176.600 -0.380 0.000 1.062 73 K CA -0.593 55.386 56.287 -0.514 0.000 0.916 73 K CB 0.920 33.181 32.500 -0.397 0.000 1.166 73 K HN 0.341 nan 8.250 nan 0.000 0.458 74 M N 3.306 122.804 119.600 -0.170 0.000 2.206 74 M HA 0.087 4.566 4.480 -0.001 0.000 0.353 74 M C 1.163 177.438 176.300 -0.041 0.000 1.242 74 M CA -0.030 55.243 55.300 -0.045 0.000 1.179 74 M CB 0.301 32.925 32.600 0.039 0.000 1.374 74 M HN 0.628 nan 8.290 nan 0.000 0.427 75 E N 2.638 122.832 120.200 -0.009 0.000 2.021 75 E HA -0.255 4.094 4.350 -0.001 0.000 0.200 75 E C 1.507 178.103 176.600 -0.005 0.000 1.015 75 E CA 2.142 58.540 56.400 -0.002 0.000 0.824 75 E CB 0.211 29.931 29.700 0.034 0.000 0.762 75 E HN 0.761 nan 8.360 nan 0.000 0.454 76 E N -0.511 119.695 120.200 0.011 0.000 2.077 76 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 76 E C 1.770 178.364 176.600 -0.010 0.000 0.989 76 E CA 1.051 57.454 56.400 0.004 0.000 0.800 76 E CB -0.156 29.553 29.700 0.015 0.000 0.746 76 E HN 0.335 nan 8.360 nan 0.000 0.452 77 A N 0.109 122.922 122.820 -0.011 0.000 2.167 77 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 77 A C 0.842 178.393 177.584 -0.056 0.000 1.151 77 A CA 0.681 52.702 52.037 -0.026 0.000 0.735 77 A CB -0.133 18.860 19.000 -0.011 0.000 0.802 77 A HN 0.416 nan 8.150 nan 0.000 0.467 78 Q N -1.957 117.806 119.800 -0.062 0.000 2.452 78 Q HA -0.197 4.143 4.340 -0.001 0.000 0.318 78 Q C -0.239 175.679 176.000 -0.138 0.000 1.386 78 Q CA 0.943 56.693 55.803 -0.087 0.000 0.872 78 Q CB -1.096 27.598 28.738 -0.072 0.000 1.151 78 Q HN 0.621 nan 8.270 nan 0.000 0.417 79 R N -0.388 120.004 120.500 -0.180 0.000 2.621 79 R HA 0.717 5.056 4.340 -0.001 0.000 0.284 79 R C -1.396 174.642 176.300 -0.437 0.000 0.998 79 R CA -0.379 55.518 56.100 -0.339 0.000 0.895 79 R CB 2.035 32.128 30.300 -0.345 0.000 1.195 79 R HN 0.088 nan 8.270 nan 0.000 0.450 80 S N 2.347 117.705 115.700 -0.570 0.000 2.526 80 S HA 0.690 5.159 4.470 -0.001 0.000 0.293 80 S C -1.714 172.528 174.600 -0.597 0.000 1.092 80 S CA -0.530 57.399 58.200 -0.451 0.000 0.980 80 S CB 0.962 64.009 63.200 -0.254 0.000 1.048 80 S HN 0.431 nan 8.310 nan 0.000 0.483 81 Y N 0.642 120.890 120.300 -0.087 0.000 2.504 81 Y HA 0.557 5.106 4.550 -0.001 0.000 0.344 81 Y C -0.415 175.449 175.900 -0.059 0.000 1.023 81 Y CA -0.898 57.174 58.100 -0.046 0.000 1.020 81 Y CB 0.947 39.407 38.460 0.000 0.000 1.282 81 Y HN 0.443 nan 8.280 nan 0.000 0.454 82 I N 4.259 124.887 120.570 0.097 0.000 2.312 82 I HA 0.273 4.443 4.170 -0.001 0.000 0.290 82 I C -1.111 175.027 176.117 0.035 0.000 1.008 82 I CA -0.576 60.734 61.300 0.018 0.000 1.226 82 I CB 0.903 38.867 38.000 -0.060 0.000 1.371 82 I HN 0.355 nan 8.210 nan 0.000 0.468 83 L N 6.344 127.585 121.223 0.030 0.000 2.295 83 L HA 0.583 4.922 4.340 -0.001 0.000 0.285 83 L C 0.174 177.046 176.870 0.004 0.000 1.035 83 L CA 0.255 55.111 54.840 0.027 0.000 0.806 83 L CB 1.752 43.827 42.059 0.026 0.000 1.214 83 L HN 0.530 nan 8.230 nan 0.000 0.426 84 T N 1.445 116.016 114.554 0.029 0.000 2.812 84 T HA 0.488 4.838 4.350 -0.001 0.000 0.294 84 T C -1.169 173.557 174.700 0.043 0.000 1.159 84 T CA -0.671 61.436 62.100 0.011 0.000 1.008 84 T CB 1.347 70.209 68.868 -0.010 0.000 1.289 84 T HN 0.634 nan 8.240 nan 0.000 0.514 85 Q N 0.793 120.591 119.800 -0.004 0.000 2.317 85 Q HA 0.621 4.961 4.340 -0.001 0.000 0.229 85 Q C 0.545 176.457 176.000 -0.147 0.000 0.984 85 Q CA -0.958 54.838 55.803 -0.012 0.000 0.911 85 Q CB 0.327 29.054 28.738 -0.018 0.000 1.217 85 Q HN 0.752 nan 8.270 nan 0.000 0.501 86 G N 2.284 110.992 108.800 -0.154 0.000 2.313 86 G HA2 0.233 4.192 3.960 -0.001 0.000 0.250 86 G HA3 0.233 4.192 3.960 -0.001 0.000 0.250 86 G C -2.154 172.498 174.900 -0.412 0.000 1.281 86 G CA -0.887 43.968 45.100 -0.408 0.000 0.917 86 G HN 0.550 nan 8.290 nan 0.000 0.501 87 P HA 0.027 nan 4.420 nan 0.000 0.267 87 P C 0.044 177.202 177.300 -0.238 0.000 1.201 87 P CA 0.094 62.920 63.100 -0.457 0.000 0.775 87 P CB 1.072 32.319 31.700 -0.755 0.000 0.854 88 L N 4.000 125.130 121.223 -0.155 0.000 2.387 88 L HA 0.297 4.636 4.340 -0.001 0.000 0.266 88 L C -1.123 175.709 176.870 -0.063 0.000 1.059 88 L CA -2.192 52.590 54.840 -0.096 0.000 0.801 88 L CB 0.723 42.739 42.059 -0.072 0.000 1.223 88 L HN 0.193 nan 8.230 nan 0.000 0.456 89 P HA -0.162 nan 4.420 nan 0.000 0.217 89 P C 0.491 177.783 177.300 -0.013 0.000 1.148 89 P CA 1.283 64.374 63.100 -0.015 0.000 0.828 89 P CB 0.003 31.693 31.700 -0.017 0.000 0.783 90 N N -2.041 116.642 118.700 -0.029 0.000 2.280 90 N HA 0.009 4.748 4.740 -0.001 0.000 0.192 90 N C 0.576 176.003 175.510 -0.138 0.000 1.109 90 N CA 0.832 53.853 53.050 -0.047 0.000 0.855 90 N CB -0.594 37.888 38.487 -0.009 0.000 0.974 90 N HN 0.184 nan 8.380 nan 0.000 0.482 91 T N -3.985 110.494 114.554 -0.125 0.000 3.200 91 T HA 0.242 4.591 4.350 -0.001 0.000 0.284 91 T C 1.351 175.945 174.700 -0.177 0.000 1.009 91 T CA -0.337 61.654 62.100 -0.181 0.000 0.907 91 T CB -0.917 67.978 68.868 0.046 0.000 1.120 91 T HN 0.098 nan 8.240 nan 0.000 0.534 92 C N 1.290 120.505 119.300 -0.142 0.000 2.440 92 C HA 0.220 4.679 4.460 -0.001 0.000 0.278 92 C C 3.016 177.824 174.990 -0.303 0.000 1.295 92 C CA 0.824 59.757 59.018 -0.141 0.000 1.738 92 C CB -1.269 26.549 27.740 0.129 0.000 1.987 92 C HN 0.779 nan 8.230 nan 0.000 0.492 93 G N -0.652 107.998 108.800 -0.251 0.000 2.421 93 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.217 93 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.217 93 G C 1.137 175.990 174.900 -0.078 0.000 1.143 93 G CA 0.593 45.560 45.100 -0.222 0.000 0.784 93 G HN 0.724 nan 8.290 nan 0.000 0.541 94 H N -1.283 117.758 119.070 -0.049 0.000 2.357 94 H HA 0.006 4.561 4.556 -0.002 0.000 0.301 94 H C 2.181 177.433 175.328 -0.127 0.000 1.082 94 H CA 0.942 56.950 56.048 -0.066 0.000 1.342 94 H CB -0.097 29.627 29.762 -0.063 0.000 1.389 94 H HN 0.354 nan 8.280 nan 0.000 0.511 95 F N 0.456 120.271 119.950 -0.225 0.000 2.069 95 F HA -0.266 4.261 4.527 -0.002 0.000 0.298 95 F C 1.572 177.076 175.800 -0.494 0.000 1.113 95 F CA 1.520 59.246 58.000 -0.457 0.000 1.214 95 F CB -0.390 38.176 39.000 -0.723 0.000 0.978 95 F HN 0.117 nan 8.300 nan 0.000 0.474 96 W N 0.800 122.048 121.300 -0.086 0.000 2.467 96 W HA -0.056 4.604 4.660 -0.001 0.000 0.275 96 W C 2.524 178.997 176.519 -0.077 0.000 1.239 96 W CA 1.059 58.336 57.345 -0.113 0.000 1.266 96 W CB -0.443 28.914 29.460 -0.172 0.000 1.112 96 W HN 0.156 nan 8.180 nan 0.000 0.576 97 E N 0.763 121.014 120.200 0.085 0.000 2.077 97 E HA -0.287 4.062 4.350 -0.001 0.000 0.193 97 E C 2.133 178.740 176.600 0.013 0.000 0.989 97 E CA 1.569 58.019 56.400 0.084 0.000 0.800 97 E CB -0.340 29.395 29.700 0.058 0.000 0.746 97 E HN 0.294 nan 8.360 nan 0.000 0.452 98 M N 0.372 119.887 119.600 -0.141 0.000 2.086 98 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 98 M C 2.139 178.305 176.300 -0.222 0.000 1.067 98 M CA 1.431 56.589 55.300 -0.236 0.000 1.116 98 M CB -0.012 32.376 32.600 -0.354 0.000 1.348 98 M HN 0.080 nan 8.290 nan 0.000 0.407 99 V N 0.085 119.829 119.914 -0.283 0.000 2.392 99 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 99 V C 2.102 178.205 176.094 0.015 0.000 1.059 99 V CA 2.189 64.388 62.300 -0.168 0.000 1.051 99 V CB -1.034 30.731 31.823 -0.097 0.000 0.658 99 V HN 0.772 nan 8.190 nan 0.000 0.455 100 W N 1.151 122.432 121.300 -0.031 0.000 2.408 100 W HA -0.116 4.543 4.660 -0.002 0.000 0.311 100 W C 2.283 178.769 176.519 -0.054 0.000 1.190 100 W CA 1.776 59.120 57.345 -0.001 0.000 1.321 100 W CB -0.178 29.302 29.460 0.034 0.000 1.143 100 W HN 0.354 nan 8.180 nan 0.000 0.501 101 E N -0.129 120.113 120.200 0.069 0.000 2.150 101 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 101 E C 1.943 178.434 176.600 -0.182 0.000 0.985 101 E CA 0.989 57.317 56.400 -0.120 0.000 0.814 101 E CB -0.183 29.244 29.700 -0.456 0.000 0.752 101 E HN 0.197 nan 8.360 nan 0.000 0.466 102 Q N 0.249 119.945 119.800 -0.173 0.000 2.403 102 Q HA 0.047 4.387 4.340 -0.001 0.000 0.203 102 Q C -0.054 175.867 176.000 -0.132 0.000 0.932 102 Q CA 0.227 55.948 55.803 -0.136 0.000 0.945 102 Q CB 0.371 29.024 28.738 -0.141 0.000 1.045 102 Q HN 0.207 nan 8.270 nan 0.000 0.511 103 K N 0.437 120.723 120.400 -0.189 0.000 3.071 103 K HA -0.115 4.204 4.320 -0.001 0.000 0.265 103 K C -0.461 176.070 176.600 -0.114 0.000 1.060 103 K CA 0.332 56.498 56.287 -0.202 0.000 0.767 103 K CB -1.932 30.472 32.500 -0.160 0.000 1.241 103 K HN 0.072 nan 8.250 nan 0.000 0.486 104 S N 0.182 115.820 115.700 -0.103 0.000 2.579 104 S HA 0.163 4.632 4.470 -0.001 0.000 0.275 104 S C 1.288 175.848 174.600 -0.066 0.000 1.345 104 S CA -0.403 57.757 58.200 -0.067 0.000 1.031 104 S CB 1.597 64.753 63.200 -0.074 0.000 0.892 104 S HN 0.440 nan 8.310 nan 0.000 0.529 105 R N 1.287 121.728 120.500 -0.097 0.000 2.225 105 R HA 0.287 4.626 4.340 -0.001 0.000 0.194 105 R C 0.592 176.872 176.300 -0.033 0.000 0.957 105 R CA 0.751 56.732 56.100 -0.198 0.000 1.042 105 R CB -0.099 29.834 30.300 -0.611 0.000 1.004 105 R HN 0.684 nan 8.270 nan 0.000 0.509 106 G N -0.497 108.325 108.800 0.037 0.000 2.612 106 G HA2 0.570 4.529 3.960 -0.001 0.000 0.298 106 G HA3 0.570 4.529 3.960 -0.001 0.000 0.298 106 G C -1.771 173.228 174.900 0.164 0.000 1.336 106 G CA -0.501 44.696 45.100 0.161 0.000 0.953 106 G HN 0.003 nan 8.290 nan 0.000 0.482 107 V N 0.738 120.802 119.914 0.250 0.000 2.495 107 V HA 0.558 4.677 4.120 -0.001 0.000 0.298 107 V C -0.373 175.821 176.094 0.165 0.000 1.031 107 V CA -0.686 61.762 62.300 0.248 0.000 0.871 107 V CB 1.746 33.853 31.823 0.473 0.000 0.988 107 V HN 0.561 nan 8.190 nan 0.000 0.432 108 V N 5.931 125.858 119.914 0.023 0.000 2.409 108 V HA 0.518 4.637 4.120 -0.001 0.000 0.291 108 V C -0.175 175.752 176.094 -0.278 0.000 1.020 108 V CA -0.397 61.834 62.300 -0.115 0.000 0.848 108 V CB 1.581 33.161 31.823 -0.405 0.000 0.990 108 V HN 0.918 nan 8.190 nan 0.000 0.430 109 M N 5.809 125.231 119.600 -0.297 0.000 2.227 109 M HA 0.536 5.015 4.480 -0.001 0.000 0.335 109 M C -0.648 175.527 176.300 -0.209 0.000 1.053 109 M CA -0.356 54.636 55.300 -0.514 0.000 0.973 109 M CB 1.276 33.566 32.600 -0.518 0.000 1.623 109 M HN 0.575 nan 8.290 nan 0.000 0.434 110 L N 4.722 125.797 121.223 -0.247 0.000 2.910 110 L HA 0.322 4.661 4.340 -0.001 0.000 0.252 110 L C 0.015 176.876 176.870 -0.015 0.000 1.195 110 L CA -0.421 54.363 54.840 -0.092 0.000 1.003 110 L CB -0.708 41.219 42.059 -0.221 0.000 1.328 110 L HN 0.749 nan 8.230 nan 0.000 0.540 111 N N -0.360 118.379 118.700 0.065 0.000 3.278 111 N HA 0.455 5.194 4.740 -0.001 0.000 0.307 111 N C -0.757 174.937 175.510 0.306 0.000 1.551 111 N CA -0.870 52.258 53.050 0.131 0.000 0.794 111 N CB 1.439 39.960 38.487 0.056 0.000 1.770 111 N HN -0.128 nan 8.380 nan 0.000 0.612 112 R N -0.624 120.030 120.500 0.257 0.000 2.778 112 R HA 0.500 4.839 4.340 -0.001 0.000 0.277 112 R C 1.048 177.487 176.300 0.231 0.000 0.977 112 R CA -0.925 55.361 56.100 0.310 0.000 0.950 112 R CB 2.074 32.498 30.300 0.207 0.000 1.165 112 R HN 0.289 nan 8.270 nan 0.000 0.474 113 V N 1.429 121.489 119.914 0.244 0.000 2.380 113 V HA -0.193 3.926 4.120 -0.001 0.000 0.251 113 V C 0.973 177.123 176.094 0.094 0.000 1.063 113 V CA 1.713 64.106 62.300 0.156 0.000 1.055 113 V CB -0.300 31.578 31.823 0.092 0.000 0.657 113 V HN 0.645 nan 8.190 nan 0.000 0.455 114 M N -0.116 119.537 119.600 0.088 0.000 2.326 114 M HA 0.490 4.969 4.480 -0.001 0.000 0.306 114 M C -1.409 174.925 176.300 0.057 0.000 1.054 114 M CA -0.220 55.114 55.300 0.057 0.000 0.922 114 M CB 2.056 34.681 32.600 0.040 0.000 1.632 114 M HN 0.128 nan 8.290 nan 0.000 0.436 115 E N 3.588 123.810 120.200 0.037 0.000 2.331 115 E HA 0.349 4.698 4.350 -0.001 0.000 0.275 115 E C -1.041 175.553 176.600 -0.010 0.000 0.895 115 E CA -0.848 55.561 56.400 0.015 0.000 0.753 115 E CB 2.010 31.710 29.700 0.000 0.000 1.216 115 E HN 0.751 nan 8.360 nan 0.000 0.434 116 K N 0.656 121.049 120.400 -0.011 0.000 3.088 116 K HA -0.276 4.043 4.320 -0.001 0.000 0.273 116 K C 0.643 177.266 176.600 0.039 0.000 1.111 116 K CA 0.665 56.958 56.287 0.009 0.000 0.803 116 K CB -1.481 30.973 32.500 -0.077 0.000 1.226 116 K HN 1.086 nan 8.250 nan 0.000 0.485 117 G N -0.331 108.492 108.800 0.038 0.000 2.148 117 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.254 117 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.254 117 G C -0.028 174.889 174.900 0.028 0.000 0.981 117 G CA 0.633 45.754 45.100 0.036 0.000 0.670 117 G HN 0.966 nan 8.290 nan 0.000 0.528 118 S N -0.806 114.909 115.700 0.024 0.000 2.632 118 S HA 0.823 5.292 4.470 -0.001 0.000 0.289 118 S C -0.425 174.187 174.600 0.020 0.000 1.115 118 S CA -1.288 56.925 58.200 0.021 0.000 0.889 118 S CB 2.178 65.393 63.200 0.024 0.000 1.116 118 S HN 0.495 nan 8.310 nan 0.000 0.486 119 L N 2.283 123.515 121.223 0.013 0.000 2.360 119 L HA 0.423 4.762 4.340 -0.001 0.000 0.276 119 L C 0.983 177.862 176.870 0.014 0.000 1.121 119 L CA 0.352 55.200 54.840 0.012 0.000 0.845 119 L CB 0.315 42.372 42.059 -0.003 0.000 1.143 119 L HN 0.838 nan 8.230 nan 0.000 0.452 120 K N 1.548 121.968 120.400 0.033 0.000 2.374 120 K HA 0.203 4.523 4.320 -0.001 0.000 0.202 120 K C -0.128 176.497 176.600 0.040 0.000 1.040 120 K CA 0.178 56.492 56.287 0.044 0.000 1.085 120 K CB 0.683 33.222 32.500 0.065 0.000 0.873 120 K HN 0.614 nan 8.250 nan 0.000 0.539 121 C N 0.036 119.361 119.300 0.042 0.000 3.283 121 C HA 0.642 5.101 4.460 -0.001 0.000 0.359 121 C C -0.965 174.055 174.990 0.049 0.000 1.160 121 C CA -0.944 58.100 59.018 0.045 0.000 1.232 121 C CB 0.886 28.718 27.740 0.153 0.000 1.571 121 C HN 0.439 nan 8.230 nan 0.000 0.522 122 A N 2.927 125.766 122.820 0.031 0.000 2.351 122 A HA 0.570 4.889 4.320 -0.001 0.000 0.257 122 A C -0.015 177.613 177.584 0.072 0.000 1.087 122 A CA 0.040 52.095 52.037 0.031 0.000 0.798 122 A CB 0.353 19.360 19.000 0.011 0.000 1.033 122 A HN 0.996 nan 8.150 nan 0.000 0.488 123 Q N 1.257 121.018 119.800 -0.066 0.000 2.513 123 Q HA 0.231 4.570 4.340 -0.001 0.000 0.227 123 Q C -0.199 175.707 176.000 -0.158 0.000 1.257 123 Q CA 0.352 55.968 55.803 -0.313 0.000 0.915 123 Q CB -0.554 27.965 28.738 -0.364 0.000 1.507 123 Q HN 0.713 nan 8.270 nan 0.000 0.543 124 Y N 1.392 121.685 120.300 -0.012 0.000 2.490 124 Y HA 0.307 4.856 4.550 -0.002 0.000 0.281 124 Y C -0.523 175.712 175.900 0.558 0.000 1.174 124 Y CA -1.119 57.136 58.100 0.259 0.000 1.295 124 Y CB -0.313 38.193 38.460 0.077 0.000 1.062 124 Y HN 0.413 nan 8.280 nan 0.000 0.522 125 W N 0.720 121.962 121.300 -0.096 0.000 2.864 125 W HA 0.767 5.426 4.660 -0.002 0.000 0.343 125 W C -3.147 173.309 176.519 -0.104 0.000 1.109 125 W CA -3.246 54.051 57.345 -0.081 0.000 1.192 125 W CB 0.855 30.120 29.460 -0.325 0.000 1.426 125 W HN -0.326 nan 8.180 nan 0.000 0.529 126 P HA 0.066 nan 4.420 nan 0.000 0.276 126 P C -0.318 176.915 177.300 -0.112 0.000 1.230 126 P CA 0.346 63.364 63.100 -0.137 0.000 0.776 126 P CB 1.793 33.448 31.700 -0.075 0.000 0.888 127 Q N 1.171 120.865 119.800 -0.176 0.000 2.408 127 Q HA 0.090 4.429 4.340 -0.001 0.000 0.205 127 Q C 0.196 176.181 176.000 -0.026 0.000 0.919 127 Q CA 0.767 56.515 55.803 -0.092 0.000 0.932 127 Q CB 0.324 28.970 28.738 -0.153 0.000 1.058 127 Q HN 0.472 nan 8.270 nan 0.000 0.517 128 K N -0.258 120.117 120.400 -0.042 0.000 2.482 128 K HA 0.178 4.497 4.320 -0.001 0.000 0.251 128 K C -0.356 176.228 176.600 -0.028 0.000 0.936 128 K CA -0.356 55.914 56.287 -0.028 0.000 0.791 128 K CB 1.837 34.313 32.500 -0.040 0.000 1.213 128 K HN -0.155 nan 8.250 nan 0.000 0.428 129 E N 1.544 121.735 120.200 -0.016 0.000 2.086 129 E HA -0.264 4.086 4.350 -0.001 0.000 0.200 129 E C 1.403 177.985 176.600 -0.030 0.000 1.012 129 E CA 1.739 58.128 56.400 -0.018 0.000 0.812 129 E CB 0.162 29.855 29.700 -0.011 0.000 0.743 129 E HN 0.593 nan 8.360 nan 0.000 0.453 130 E N 0.511 120.692 120.200 -0.032 0.000 2.511 130 E HA -0.101 4.248 4.350 -0.001 0.000 0.196 130 E C -0.076 176.494 176.600 -0.050 0.000 1.066 130 E CA 0.597 56.975 56.400 -0.037 0.000 0.871 130 E CB 0.187 29.867 29.700 -0.032 0.000 0.863 130 E HN -0.004 nan 8.360 nan 0.000 0.520 131 K N 2.829 123.194 120.400 -0.058 0.000 2.562 131 K HA 0.127 4.446 4.320 -0.001 0.000 0.206 131 K C 0.199 176.743 176.600 -0.094 0.000 1.033 131 K CA -0.248 55.993 56.287 -0.077 0.000 1.029 131 K CB 1.053 33.504 32.500 -0.081 0.000 1.393 131 K HN 0.262 nan 8.250 nan 0.000 0.539 132 E N 2.574 122.715 120.200 -0.098 0.000 2.371 132 E HA 0.226 4.575 4.350 -0.001 0.000 0.257 132 E C -0.458 176.037 176.600 -0.175 0.000 1.134 132 E CA -0.235 56.093 56.400 -0.119 0.000 0.919 132 E CB 1.024 30.661 29.700 -0.105 0.000 1.025 132 E HN 0.211 nan 8.360 nan 0.000 0.438 133 M N 1.391 120.850 119.600 -0.235 0.000 2.436 133 M HA 0.482 4.961 4.480 -0.001 0.000 0.331 133 M C -0.358 175.630 176.300 -0.520 0.000 1.135 133 M CA -0.695 54.361 55.300 -0.406 0.000 0.987 133 M CB 1.708 34.009 32.600 -0.499 0.000 1.687 133 M HN 0.403 nan 8.290 nan 0.000 0.445 134 I N 2.316 122.535 120.570 -0.586 0.000 2.466 134 I HA 0.349 4.518 4.170 -0.001 0.000 0.289 134 I C -1.411 174.374 176.117 -0.554 0.000 1.026 134 I CA -0.492 60.535 61.300 -0.454 0.000 1.078 134 I CB 1.730 39.596 38.000 -0.223 0.000 1.249 134 I HN 0.555 nan 8.210 nan 0.000 0.429 135 F N 5.137 125.073 119.950 -0.022 0.000 2.309 135 F HA 0.313 4.839 4.527 -0.001 0.000 0.366 135 F C 1.507 177.301 175.800 -0.009 0.000 1.104 135 F CA -0.524 57.479 58.000 0.005 0.000 1.179 135 F CB 0.431 39.467 39.000 0.060 0.000 1.437 135 F HN 0.489 nan 8.300 nan 0.000 0.528 136 E N 1.135 121.381 120.200 0.076 0.000 2.110 136 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 136 E C 1.562 178.201 176.600 0.066 0.000 0.988 136 E CA 1.546 57.972 56.400 0.044 0.000 0.804 136 E CB -0.044 29.662 29.700 0.009 0.000 0.745 136 E HN 0.668 nan 8.360 nan 0.000 0.458 137 D N 0.748 121.201 120.400 0.089 0.000 2.178 137 D HA -0.137 4.502 4.640 -0.001 0.000 0.201 137 D C 1.771 178.130 176.300 0.098 0.000 0.980 137 D CA 1.784 55.834 54.000 0.084 0.000 0.842 137 D CB -0.510 40.334 40.800 0.072 0.000 0.948 137 D HN 0.232 nan 8.370 nan 0.000 0.472 138 T N -4.051 110.573 114.554 0.117 0.000 3.085 138 T HA 0.149 4.498 4.350 -0.001 0.000 0.264 138 T C 0.457 175.189 174.700 0.053 0.000 1.019 138 T CA -0.119 62.039 62.100 0.097 0.000 0.910 138 T CB -0.546 68.389 68.868 0.112 0.000 1.059 138 T HN 0.051 nan 8.240 nan 0.000 0.542 139 N N 0.772 119.505 118.700 0.056 0.000 2.714 139 N HA -0.128 4.611 4.740 -0.001 0.000 0.253 139 N C -1.019 174.475 175.510 -0.026 0.000 1.024 139 N CA 0.378 53.432 53.050 0.007 0.000 0.726 139 N CB -1.808 36.663 38.487 -0.026 0.000 0.908 139 N HN 0.706 nan 8.380 nan 0.000 0.542 140 L N -0.389 120.872 121.223 0.063 0.000 2.354 140 L HA 0.514 4.853 4.340 -0.001 0.000 0.269 140 L C 0.344 177.271 176.870 0.095 0.000 1.005 140 L CA -0.878 53.994 54.840 0.054 0.000 0.819 140 L CB 2.042 44.185 42.059 0.140 0.000 1.311 140 L HN 0.071 nan 8.230 nan 0.000 0.423 141 K N 2.412 122.812 120.400 0.000 0.000 2.345 141 K HA 0.648 4.967 4.320 -0.001 0.000 0.255 141 K C -1.833 174.732 176.600 -0.058 0.000 0.934 141 K CA -0.676 55.579 56.287 -0.053 0.000 0.801 141 K CB 2.027 34.481 32.500 -0.075 0.000 1.137 141 K HN 0.375 nan 8.250 nan 0.000 0.424 142 L N 2.919 124.077 121.223 -0.107 0.000 2.381 142 L HA 0.518 4.857 4.340 -0.001 0.000 0.274 142 L C -1.440 175.351 176.870 -0.132 0.000 0.988 142 L CA 0.125 54.871 54.840 -0.157 0.000 0.824 142 L CB 2.215 44.146 42.059 -0.214 0.000 1.263 142 L HN 0.657 nan 8.230 nan 0.000 0.410 143 T N 5.349 119.842 114.554 -0.102 0.000 2.848 143 T HA 0.426 4.775 4.350 -0.001 0.000 0.285 143 T C -0.910 173.767 174.700 -0.039 0.000 0.995 143 T CA -0.379 61.681 62.100 -0.066 0.000 0.970 143 T CB 1.429 70.268 68.868 -0.049 0.000 0.976 143 T HN 0.539 nan 8.240 nan 0.000 0.441 144 L N 5.036 126.249 121.223 -0.016 0.000 2.369 144 L HA 0.298 4.637 4.340 -0.001 0.000 0.279 144 L C 0.606 177.478 176.870 0.004 0.000 1.108 144 L CA 0.150 54.999 54.840 0.015 0.000 0.852 144 L CB -0.179 41.907 42.059 0.044 0.000 1.169 144 L HN 0.610 nan 8.230 nan 0.000 0.452 145 I N 2.465 123.038 120.570 0.004 0.000 2.731 145 I HA 0.163 4.332 4.170 -0.001 0.000 0.260 145 I C 0.769 176.888 176.117 0.004 0.000 1.138 145 I CA 0.975 62.276 61.300 0.002 0.000 1.461 145 I CB -0.852 37.149 38.000 0.002 0.000 1.128 145 I HN 0.793 nan 8.210 nan 0.000 0.438 146 S N 0.033 115.737 115.700 0.007 0.000 2.595 146 S HA 0.534 5.003 4.470 -0.001 0.000 0.270 146 S C -1.020 173.584 174.600 0.007 0.000 1.145 146 S CA -0.831 57.373 58.200 0.006 0.000 0.825 146 S CB 2.860 66.060 63.200 0.000 0.000 1.107 146 S HN 0.208 nan 8.310 nan 0.000 0.461 147 E N 0.227 120.431 120.200 0.006 0.000 2.331 147 E HA 0.481 4.831 4.350 -0.001 0.000 0.275 147 E C -2.234 174.356 176.600 -0.017 0.000 0.895 147 E CA -0.515 55.889 56.400 0.006 0.000 0.753 147 E CB 1.921 31.644 29.700 0.038 0.000 1.216 147 E HN 0.604 nan 8.360 nan 0.000 0.434 148 D N 4.995 125.370 120.400 -0.042 0.000 2.389 148 D HA 0.285 4.924 4.640 -0.001 0.000 0.256 148 D C -0.858 175.360 176.300 -0.137 0.000 1.239 148 D CA -0.384 53.573 54.000 -0.072 0.000 0.925 148 D CB 0.678 41.440 40.800 -0.064 0.000 1.145 148 D HN 0.468 nan 8.370 nan 0.000 0.542 149 I N 4.068 124.565 120.570 -0.121 0.000 2.337 149 I HA 0.153 4.322 4.170 -0.001 0.000 0.291 149 I C 0.898 176.887 176.117 -0.214 0.000 1.046 149 I CA -0.285 60.917 61.300 -0.163 0.000 1.324 149 I CB 0.605 38.550 38.000 -0.091 0.000 1.409 149 I HN -0.047 nan 8.210 nan 0.000 0.494 150 K N 3.540 123.721 120.400 -0.366 0.000 2.303 150 K HA 0.388 4.707 4.320 -0.001 0.000 0.233 150 K C 1.107 177.569 176.600 -0.230 0.000 1.046 150 K CA -0.508 55.572 56.287 -0.346 0.000 0.895 150 K CB 1.306 33.409 32.500 -0.662 0.000 1.220 150 K HN 0.571 nan 8.250 nan 0.000 0.470 151 S N -0.121 115.547 115.700 -0.053 0.000 2.368 151 S HA -0.202 4.267 4.470 -0.001 0.000 0.225 151 S C 1.799 176.448 174.600 0.082 0.000 1.030 151 S CA 1.587 59.819 58.200 0.053 0.000 0.999 151 S CB -0.593 62.697 63.200 0.151 0.000 0.844 151 S HN 0.680 nan 8.310 nan 0.000 0.459 152 Y N 0.533 120.804 120.300 -0.047 0.000 2.444 152 Y HA 0.572 5.121 4.550 -0.001 0.000 0.249 152 Y C 0.295 176.106 175.900 -0.148 0.000 1.134 152 Y CA -1.975 56.061 58.100 -0.106 0.000 1.261 152 Y CB -0.645 37.830 38.460 0.023 0.000 1.143 152 Y HN 0.497 nan 8.280 nan 0.000 0.523 153 Y N -2.384 117.594 120.300 -0.536 0.000 2.677 153 Y HA 0.759 5.308 4.550 -0.001 0.000 0.334 153 Y C -1.442 174.323 175.900 -0.226 0.000 1.196 153 Y CA -1.671 56.193 58.100 -0.394 0.000 1.059 153 Y CB 1.070 39.399 38.460 -0.219 0.000 1.315 153 Y HN -0.177 nan 8.280 nan 0.000 0.455 154 T N 2.295 116.770 114.554 -0.132 0.000 2.861 154 T HA 0.630 4.979 4.350 -0.001 0.000 0.287 154 T C -1.437 173.303 174.700 0.066 0.000 1.003 154 T CA -0.693 61.316 62.100 -0.151 0.000 0.977 154 T CB 1.725 70.546 68.868 -0.079 0.000 0.996 154 T HN 0.611 nan 8.240 nan 0.000 0.448 155 V N 4.201 124.101 119.914 -0.023 0.000 2.417 155 V HA 0.574 4.693 4.120 -0.001 0.000 0.291 155 V C -0.072 175.950 176.094 -0.120 0.000 1.024 155 V CA -0.872 61.362 62.300 -0.110 0.000 0.861 155 V CB 1.594 33.352 31.823 -0.108 0.000 0.985 155 V HN 0.716 nan 8.190 nan 0.000 0.436 156 R N 3.115 123.534 120.500 -0.134 0.000 2.670 156 R HA 0.580 4.919 4.340 -0.001 0.000 0.289 156 R C -0.872 175.385 176.300 -0.072 0.000 0.965 156 R CA -0.777 55.292 56.100 -0.052 0.000 0.899 156 R CB 2.443 32.749 30.300 0.009 0.000 1.173 156 R HN 0.680 nan 8.270 nan 0.000 0.456 157 Q N 2.871 122.648 119.800 -0.038 0.000 2.314 157 Q HA 0.431 4.770 4.340 -0.001 0.000 0.259 157 Q C -1.248 174.750 176.000 -0.004 0.000 0.951 157 Q CA -0.364 55.423 55.803 -0.026 0.000 0.909 157 Q CB 0.935 29.662 28.738 -0.018 0.000 1.236 157 Q HN 0.453 nan 8.270 nan 0.000 0.444 158 L N 2.515 123.741 121.223 0.005 0.000 2.341 158 L HA 0.580 4.919 4.340 -0.001 0.000 0.267 158 L C -0.617 176.250 176.870 -0.005 0.000 1.009 158 L CA -0.857 53.978 54.840 -0.008 0.000 0.819 158 L CB 2.177 44.220 42.059 -0.027 0.000 1.323 158 L HN 0.610 nan 8.230 nan 0.000 0.425 159 E N 2.202 122.388 120.200 -0.022 0.000 2.165 159 E HA 0.459 4.808 4.350 -0.001 0.000 0.266 159 E C -1.717 174.877 176.600 -0.011 0.000 0.889 159 E CA -0.777 55.626 56.400 0.005 0.000 0.756 159 E CB 1.895 31.600 29.700 0.010 0.000 1.131 159 E HN 0.375 nan 8.360 nan 0.000 0.411 160 L N 4.251 125.510 121.223 0.060 0.000 2.296 160 L HA 0.443 4.782 4.340 -0.001 0.000 0.286 160 L C -0.948 176.026 176.870 0.172 0.000 1.023 160 L CA -0.202 54.692 54.840 0.090 0.000 0.812 160 L CB 1.501 43.692 42.059 0.220 0.000 1.223 160 L HN 0.677 nan 8.230 nan 0.000 0.421 161 E N 3.915 124.129 120.200 0.023 0.000 2.199 161 E HA 0.225 4.574 4.350 -0.001 0.000 0.265 161 E C -1.007 175.412 176.600 -0.302 0.000 0.882 161 E CA -0.699 55.663 56.400 -0.063 0.000 0.759 161 E CB 1.078 30.753 29.700 -0.041 0.000 1.148 161 E HN 0.605 nan 8.360 nan 0.000 0.412 162 N N 5.965 124.295 118.700 -0.616 0.000 2.448 162 N HA 0.054 4.793 4.740 -0.001 0.000 0.250 162 N C 0.929 176.238 175.510 -0.335 0.000 1.136 162 N CA 0.087 52.674 53.050 -0.772 0.000 0.953 162 N CB 0.429 38.193 38.487 -1.204 0.000 1.251 162 N HN 0.716 nan 8.380 nan 0.000 0.502 163 L N 1.888 122.977 121.223 -0.224 0.000 2.189 163 L HA -0.201 4.138 4.340 -0.001 0.000 0.214 163 L C 1.921 178.731 176.870 -0.099 0.000 1.097 163 L CA 1.099 55.864 54.840 -0.125 0.000 0.764 163 L CB -0.445 41.561 42.059 -0.090 0.000 0.900 163 L HN 0.442 nan 8.230 nan 0.000 0.436 164 T N -1.554 112.928 114.554 -0.120 0.000 2.777 164 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 164 T C 1.803 176.475 174.700 -0.048 0.000 1.040 164 T CA 1.924 63.980 62.100 -0.072 0.000 1.141 164 T CB -0.198 68.628 68.868 -0.069 0.000 0.868 164 T HN 0.565 nan 8.240 nan 0.000 0.444 165 T N -1.486 113.032 114.554 -0.060 0.000 3.023 165 T HA 0.182 4.531 4.350 -0.001 0.000 0.253 165 T C 0.811 175.513 174.700 0.003 0.000 1.038 165 T CA -0.100 61.996 62.100 -0.005 0.000 0.962 165 T CB 0.090 68.985 68.868 0.045 0.000 1.018 165 T HN 0.314 nan 8.240 nan 0.000 0.521 166 Q N -0.049 119.733 119.800 -0.030 0.000 2.424 166 Q HA -0.179 4.160 4.340 -0.001 0.000 0.234 166 Q C -0.112 175.907 176.000 0.032 0.000 0.748 166 Q CA 0.997 56.794 55.803 -0.010 0.000 1.286 166 Q CB -1.778 26.962 28.738 0.004 0.000 1.494 166 Q HN 0.820 nan 8.270 nan 0.000 0.683 167 E N 1.256 121.496 120.200 0.068 0.000 2.366 167 E HA 0.305 4.654 4.350 -0.001 0.000 0.266 167 E C 0.113 176.876 176.600 0.272 0.000 1.051 167 E CA 0.675 57.200 56.400 0.209 0.000 0.884 167 E CB 0.765 30.695 29.700 0.383 0.000 1.006 167 E HN 0.242 nan 8.360 nan 0.000 0.417 168 T N 1.419 116.152 114.554 0.299 0.000 2.903 168 T HA 0.698 5.047 4.350 -0.001 0.000 0.299 168 T C -0.535 174.323 174.700 0.263 0.000 1.093 168 T CA -1.016 61.258 62.100 0.290 0.000 1.002 168 T CB 1.539 70.492 68.868 0.141 0.000 1.127 168 T HN 0.478 nan 8.240 nan 0.000 0.488 169 R N 0.383 121.033 120.500 0.249 0.000 2.707 169 R HA 0.474 4.813 4.340 -0.001 0.000 0.272 169 R C -1.172 175.185 176.300 0.095 0.000 1.011 169 R CA -0.929 55.239 56.100 0.114 0.000 0.893 169 R CB 2.363 32.668 30.300 0.007 0.000 1.233 169 R HN 0.878 nan 8.270 nan 0.000 0.464 170 E N 3.457 123.687 120.200 0.049 0.000 2.200 170 E HA 0.230 4.579 4.350 -0.001 0.000 0.283 170 E C -0.697 175.925 176.600 0.037 0.000 1.015 170 E CA -0.459 55.964 56.400 0.039 0.000 0.819 170 E CB 0.782 30.496 29.700 0.024 0.000 1.081 170 E HN 0.277 nan 8.360 nan 0.000 0.397 171 I N 5.660 126.268 120.570 0.063 0.000 2.433 171 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 171 I C -0.140 176.031 176.117 0.089 0.000 1.001 171 I CA -0.848 60.517 61.300 0.108 0.000 1.119 171 I CB 1.330 39.469 38.000 0.232 0.000 1.289 171 I HN 0.620 nan 8.210 nan 0.000 0.438 172 L N 5.664 126.930 121.223 0.073 0.000 2.289 172 L HA 0.370 4.709 4.340 -0.001 0.000 0.285 172 L C 0.211 177.093 176.870 0.020 0.000 1.049 172 L CA -0.417 54.401 54.840 -0.037 0.000 0.804 172 L CB 0.852 42.874 42.059 -0.060 0.000 1.195 172 L HN 0.518 nan 8.230 nan 0.000 0.428 173 H N 4.287 123.227 119.070 -0.215 0.000 2.595 173 H HA 0.324 4.879 4.556 -0.001 0.000 0.313 173 H C -1.468 173.704 175.328 -0.260 0.000 1.023 173 H CA -0.652 55.319 56.048 -0.128 0.000 1.218 173 H CB 0.854 30.517 29.762 -0.165 0.000 1.403 173 H HN 0.374 nan 8.280 nan 0.000 0.477 174 F N 4.552 124.411 119.950 -0.151 0.000 2.361 174 F HA 0.172 4.699 4.527 -0.001 0.000 0.364 174 F C 0.450 176.294 175.800 0.074 0.000 1.120 174 F CA -0.451 57.579 58.000 0.050 0.000 1.102 174 F CB 0.634 39.607 39.000 -0.046 0.000 1.183 174 F HN 0.561 nan 8.300 nan 0.000 0.476 175 H N 4.175 123.300 119.070 0.092 0.000 2.638 175 H HA 0.205 4.760 4.556 -0.002 0.000 0.303 175 H C -1.302 174.014 175.328 -0.019 0.000 1.034 175 H CA -0.905 55.086 56.048 -0.094 0.000 1.225 175 H CB 0.719 30.341 29.762 -0.233 0.000 1.394 175 H HN 0.678 nan 8.280 nan 0.000 0.477 176 Y N 5.070 125.217 120.300 -0.256 0.000 2.436 176 Y HA 0.021 4.571 4.550 -0.001 0.000 0.343 176 Y C 0.990 176.765 175.900 -0.207 0.000 1.008 176 Y CA 0.217 57.994 58.100 -0.538 0.000 1.241 176 Y CB 0.951 38.908 38.460 -0.837 0.000 1.153 176 Y HN 0.712 nan 8.280 nan 0.000 0.521 177 T N -1.504 112.738 114.554 -0.520 0.000 3.069 177 T HA 0.004 4.353 4.350 -0.001 0.000 0.252 177 T C 0.891 175.428 174.700 -0.273 0.000 1.053 177 T CA 0.532 62.380 62.100 -0.420 0.000 0.964 177 T CB -0.222 68.369 68.868 -0.462 0.000 1.005 177 T HN 0.668 nan 8.240 nan 0.000 0.532 178 T N -2.206 112.079 114.554 -0.448 0.000 3.215 178 T HA 0.216 4.565 4.350 -0.001 0.000 0.271 178 T C 0.035 174.743 174.700 0.012 0.000 1.012 178 T CA -0.866 61.102 62.100 -0.221 0.000 0.899 178 T CB -0.338 68.384 68.868 -0.244 0.000 1.089 178 T HN 0.458 nan 8.240 nan 0.000 0.552 179 W N 5.002 126.346 121.300 0.073 0.000 2.303 179 W HA 0.277 4.936 4.660 -0.002 0.000 0.318 179 W C -2.355 174.176 176.519 0.019 0.000 1.362 179 W CA -2.411 55.019 57.345 0.142 0.000 1.234 179 W CB 0.823 30.371 29.460 0.147 0.000 1.248 179 W HN 0.137 nan 8.180 nan 0.000 0.546 180 P HA -0.082 nan 4.420 nan 0.000 0.267 180 P C 0.392 177.783 177.300 0.151 0.000 1.200 180 P CA 0.372 63.476 63.100 0.007 0.000 0.772 180 P CB 1.150 32.775 31.700 -0.126 0.000 0.855 181 D N 0.652 121.113 120.400 0.102 0.000 2.149 181 D HA -0.054 4.585 4.640 -0.001 0.000 0.198 181 D C 0.302 176.434 176.300 -0.279 0.000 0.990 181 D CA 1.547 55.511 54.000 -0.059 0.000 0.839 181 D CB -0.216 40.559 40.800 -0.042 0.000 0.948 181 D HN 0.348 nan 8.370 nan 0.000 0.460 182 F N -1.399 118.585 119.950 0.058 0.000 2.561 182 F HA 0.544 5.070 4.527 -0.001 0.000 0.321 182 F C 1.302 177.105 175.800 0.005 0.000 1.065 182 F CA -0.412 57.611 58.000 0.038 0.000 0.934 182 F CB 1.754 40.761 39.000 0.011 0.000 1.215 182 F HN 0.072 nan 8.300 nan 0.000 0.471 183 G N 0.483 109.392 108.800 0.183 0.000 2.601 183 G HA2 0.056 4.015 3.960 -0.001 0.000 0.252 183 G HA3 0.056 4.015 3.960 -0.001 0.000 0.252 183 G C -0.989 173.880 174.900 -0.051 0.000 1.294 183 G CA -0.376 44.751 45.100 0.045 0.000 0.912 183 G HN 1.523 nan 8.290 nan 0.000 0.574 184 V N -3.401 116.357 119.914 -0.260 0.000 3.126 184 V HA 0.892 5.011 4.120 -0.001 0.000 0.314 184 V C -2.367 173.247 176.094 -0.801 0.000 1.138 184 V CA -1.782 60.107 62.300 -0.685 0.000 1.034 184 V CB 1.515 32.934 31.823 -0.672 0.000 1.075 184 V HN 0.825 nan 8.190 nan 0.000 0.442 185 P HA 0.151 nan 4.420 nan 0.000 0.268 185 P C 0.636 177.766 177.300 -0.284 0.000 1.208 185 P CA 0.080 62.772 63.100 -0.681 0.000 0.777 185 P CB 0.498 31.787 31.700 -0.684 0.000 0.875 186 E N 1.038 121.156 120.200 -0.137 0.000 2.031 186 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 186 E C 0.308 176.932 176.600 0.040 0.000 0.994 186 E CA 1.541 57.916 56.400 -0.041 0.000 0.800 186 E CB -0.883 28.798 29.700 -0.032 0.000 0.752 186 E HN 0.419 nan 8.360 nan 0.000 0.447 187 S N 0.182 115.924 115.700 0.070 0.000 2.548 187 S HA 0.447 4.916 4.470 -0.001 0.000 0.286 187 S C -2.253 172.467 174.600 0.200 0.000 1.098 187 S CA -1.314 56.950 58.200 0.106 0.000 0.930 187 S CB 2.742 65.972 63.200 0.049 0.000 1.070 187 S HN -0.046 nan 8.310 nan 0.000 0.480 188 P HA 0.128 nan 4.420 nan 0.000 0.245 188 P C 1.384 178.797 177.300 0.187 0.000 1.212 188 P CA 0.580 63.777 63.100 0.162 0.000 0.774 188 P CB -0.212 31.357 31.700 -0.218 0.000 0.999 189 A N 2.226 125.104 122.820 0.097 0.000 1.859 189 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 189 A C 2.542 180.150 177.584 0.039 0.000 1.209 189 A CA 3.204 55.258 52.037 0.028 0.000 0.639 189 A CB -1.683 17.306 19.000 -0.019 0.000 0.835 189 A HN 0.423 nan 8.150 nan 0.000 0.450 190 S N -1.510 114.223 115.700 0.054 0.000 2.399 190 S HA -0.161 4.309 4.470 -0.001 0.000 0.231 190 S C 1.822 176.720 174.600 0.497 0.000 1.022 190 S CA 1.514 59.717 58.200 0.005 0.000 0.983 190 S CB -0.712 62.482 63.200 -0.009 0.000 0.803 190 S HN 0.548 nan 8.310 nan 0.000 0.480 191 F N 2.483 122.641 119.950 0.345 0.000 2.102 191 F HA 0.119 4.646 4.527 -0.001 0.000 0.298 191 F C 1.940 177.915 175.800 0.291 0.000 1.105 191 F CA 1.010 59.162 58.000 0.254 0.000 1.239 191 F CB -0.472 38.679 39.000 0.252 0.000 0.991 191 F HN 0.142 nan 8.300 nan 0.000 0.474 192 L N -0.059 121.282 121.223 0.196 0.000 2.046 192 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 192 L C 2.043 179.027 176.870 0.191 0.000 1.077 192 L CA 1.756 56.653 54.840 0.095 0.000 0.747 192 L CB -0.895 41.225 42.059 0.101 0.000 0.896 192 L HN 0.161 nan 8.230 nan 0.000 0.432 193 N N -0.321 118.470 118.700 0.152 0.000 2.120 193 N HA -0.237 4.502 4.740 -0.001 0.000 0.188 193 N C 1.622 177.275 175.510 0.238 0.000 1.024 193 N CA 1.267 54.416 53.050 0.166 0.000 0.852 193 N CB -0.270 38.315 38.487 0.164 0.000 1.003 193 N HN 0.178 nan 8.380 nan 0.000 0.424 194 F N 1.310 121.360 119.950 0.165 0.000 2.095 194 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 194 F C 1.979 177.666 175.800 -0.188 0.000 1.104 194 F CA 0.880 58.817 58.000 -0.105 0.000 1.232 194 F CB -0.648 38.424 39.000 0.119 0.000 0.987 194 F HN 0.024 nan 8.300 nan 0.000 0.475 195 L N -0.057 121.018 121.223 -0.247 0.000 2.012 195 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 195 L C 2.113 178.670 176.870 -0.521 0.000 1.073 195 L CA 2.013 56.563 54.840 -0.483 0.000 0.748 195 L CB -1.427 40.247 42.059 -0.642 0.000 0.891 195 L HN 0.157 nan 8.230 nan 0.000 0.431 196 F N -0.279 119.471 119.950 -0.334 0.000 2.293 196 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 196 F C 2.316 177.950 175.800 -0.277 0.000 1.086 196 F CA 1.171 59.012 58.000 -0.265 0.000 1.375 196 F CB -0.466 38.410 39.000 -0.207 0.000 1.045 196 F HN 0.051 nan 8.300 nan 0.000 0.516 197 K N 0.242 120.526 120.400 -0.193 0.000 2.097 197 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 197 K C 2.092 178.369 176.600 -0.538 0.000 1.050 197 K CA 0.795 56.934 56.287 -0.246 0.000 0.938 197 K CB -0.744 31.583 32.500 -0.288 0.000 0.718 197 K HN 0.068 nan 8.250 nan 0.000 0.442 198 V N 0.689 120.045 119.914 -0.929 0.000 2.358 198 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 198 V C 2.211 177.955 176.094 -0.584 0.000 1.047 198 V CA 1.648 63.215 62.300 -1.222 0.000 1.035 198 V CB -0.364 30.874 31.823 -0.975 0.000 0.658 198 V HN 0.263 nan 8.190 nan 0.000 0.452 199 R N 0.068 120.318 120.500 -0.417 0.000 2.080 199 R HA -0.190 4.149 4.340 -0.001 0.000 0.236 199 R C 2.318 178.529 176.300 -0.148 0.000 1.137 199 R CA 1.864 57.805 56.100 -0.265 0.000 0.943 199 R CB -0.403 29.719 30.300 -0.297 0.000 0.846 199 R HN 0.587 nan 8.270 nan 0.000 0.431 200 E N 0.370 120.508 120.200 -0.104 0.000 2.273 200 E HA -0.175 4.174 4.350 -0.001 0.000 0.198 200 E C 1.889 178.498 176.600 0.014 0.000 1.002 200 E CA 1.547 57.940 56.400 -0.012 0.000 0.828 200 E CB -0.019 29.702 29.700 0.034 0.000 0.747 200 E HN 0.369 nan 8.360 nan 0.000 0.491 201 S N -1.095 114.602 115.700 -0.005 0.000 2.522 201 S HA 0.083 4.552 4.470 -0.001 0.000 0.227 201 S C 1.698 176.340 174.600 0.070 0.000 0.986 201 S CA 0.524 58.780 58.200 0.094 0.000 0.929 201 S CB 0.420 63.778 63.200 0.263 0.000 0.769 201 S HN 0.376 nan 8.310 nan 0.000 0.529 202 G N 0.551 109.367 108.800 0.026 0.000 2.176 202 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.253 202 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.253 202 G C 0.943 175.905 174.900 0.103 0.000 0.979 202 G CA 0.434 45.580 45.100 0.077 0.000 0.641 202 G HN 0.584 nan 8.290 nan 0.000 0.530 203 S N -0.261 115.444 115.700 0.009 0.000 2.442 203 S HA 0.092 4.561 4.470 -0.001 0.000 0.236 203 S C 1.966 176.559 174.600 -0.011 0.000 1.007 203 S CA 1.219 59.410 58.200 -0.015 0.000 0.965 203 S CB -0.096 63.106 63.200 0.004 0.000 0.773 203 S HN 0.520 nan 8.310 nan 0.000 0.504 204 L N 0.819 122.014 121.223 -0.047 0.000 2.607 204 L HA 0.220 4.559 4.340 -0.001 0.000 0.228 204 L C 0.283 177.095 176.870 -0.096 0.000 1.123 204 L CA -0.115 54.670 54.840 -0.091 0.000 0.890 204 L CB 0.102 42.084 42.059 -0.127 0.000 1.103 204 L HN 0.062 nan 8.230 nan 0.000 0.468 205 S N 1.000 116.686 115.700 -0.024 0.000 2.584 205 S HA 0.180 4.649 4.470 -0.001 0.000 0.273 205 S C -1.245 173.317 174.600 -0.064 0.000 1.311 205 S CA -0.978 57.197 58.200 -0.042 0.000 1.034 205 S CB 1.107 64.299 63.200 -0.013 0.000 0.939 205 S HN 0.042 nan 8.310 nan 0.000 0.513 206 P HA -0.179 nan 4.420 nan 0.000 0.221 206 P C 0.966 178.182 177.300 -0.140 0.000 1.145 206 P CA 1.001 64.035 63.100 -0.112 0.000 0.795 206 P CB 0.084 31.723 31.700 -0.102 0.000 0.775 207 E N -0.917 119.155 120.200 -0.214 0.000 2.478 207 E HA -0.110 4.239 4.350 -0.001 0.000 0.198 207 E C 0.340 176.663 176.600 -0.462 0.000 1.046 207 E CA 0.719 56.918 56.400 -0.335 0.000 0.870 207 E CB -0.567 28.889 29.700 -0.407 0.000 0.818 207 E HN 0.417 nan 8.360 nan 0.000 0.527 208 H N -0.162 118.867 119.070 -0.069 0.000 2.771 208 H HA 0.510 5.065 4.556 -0.001 0.000 0.367 208 H C 0.481 175.757 175.328 -0.087 0.000 1.172 208 H CA -0.341 55.663 56.048 -0.073 0.000 1.186 208 H CB 1.344 31.071 29.762 -0.059 0.000 1.790 208 H HN 0.101 nan 8.280 nan 0.000 0.556 209 G N 0.850 109.681 108.800 0.051 0.000 2.683 209 G HA2 0.156 4.115 3.960 -0.001 0.000 0.260 209 G HA3 0.156 4.115 3.960 -0.001 0.000 0.260 209 G C -2.245 172.633 174.900 -0.036 0.000 1.238 209 G CA -0.838 44.245 45.100 -0.027 0.000 0.934 209 G HN 0.357 nan 8.290 nan 0.000 0.534 210 P HA 0.110 nan 4.420 nan 0.000 0.271 210 P C 0.210 177.478 177.300 -0.054 0.000 1.216 210 P CA -0.208 62.840 63.100 -0.087 0.000 0.776 210 P CB 1.320 32.962 31.700 -0.098 0.000 0.881 211 V N 4.213 124.109 119.914 -0.030 0.000 2.843 211 V HA 0.003 4.122 4.120 -0.001 0.000 0.305 211 V C -0.046 176.064 176.094 0.027 0.000 1.065 211 V CA 0.058 62.369 62.300 0.018 0.000 1.116 211 V CB 0.900 32.766 31.823 0.072 0.000 0.968 211 V HN 0.226 nan 8.190 nan 0.000 0.487 212 V N 7.274 127.189 119.914 0.001 0.000 2.383 212 V HA 0.396 4.515 4.120 -0.001 0.000 0.275 212 V C -0.105 176.011 176.094 0.037 0.000 1.036 212 V CA -0.301 61.985 62.300 -0.023 0.000 0.889 212 V CB 1.439 33.169 31.823 -0.156 0.000 0.985 212 V HN 0.672 nan 8.190 nan 0.000 0.459 213 V N 5.756 125.693 119.914 0.038 0.000 2.495 213 V HA 0.688 4.807 4.120 -0.001 0.000 0.298 213 V C -0.487 175.630 176.094 0.039 0.000 1.031 213 V CA -0.554 61.729 62.300 -0.027 0.000 0.871 213 V CB 1.660 33.456 31.823 -0.045 0.000 0.988 213 V HN 1.178 nan 8.190 nan 0.000 0.432 214 H N 2.132 121.175 119.070 -0.045 0.000 3.017 214 H HA 0.834 5.389 4.556 -0.002 0.000 0.346 214 H C -0.272 175.018 175.328 -0.063 0.000 1.286 214 H CA -0.197 55.826 56.048 -0.042 0.000 1.120 214 H CB 1.390 31.135 29.762 -0.029 0.000 1.860 214 H HN 0.737 nan 8.280 nan 0.000 0.542 215 C N -0.434 118.932 119.300 0.109 0.000 4.239 215 C HA 0.626 5.085 4.460 -0.001 0.000 0.179 215 C C 1.810 176.911 174.990 0.184 0.000 3.668 215 C CA 0.451 59.490 59.018 0.036 0.000 1.689 215 C CB 0.844 28.499 27.740 -0.142 0.000 4.158 215 C HN 0.791 nan 8.230 nan 0.000 0.461 216 S N 0.319 116.075 115.700 0.094 0.000 2.438 216 S HA 0.319 4.788 4.470 -0.001 0.000 0.220 216 S C 1.844 176.587 174.600 0.237 0.000 1.045 216 S CA 1.220 59.515 58.200 0.158 0.000 0.940 216 S CB -0.576 62.737 63.200 0.187 0.000 0.863 216 S HN 1.043 nan 8.310 nan 0.000 0.539 217 A N -0.253 122.707 122.820 0.234 0.000 2.147 217 A HA 0.515 4.834 4.320 -0.001 0.000 0.211 217 A C 1.490 179.136 177.584 0.103 0.000 1.160 217 A CA 0.879 53.062 52.037 0.243 0.000 0.781 217 A CB -0.766 18.261 19.000 0.045 0.000 0.842 217 A HN 1.379 nan 8.150 nan 0.000 0.475 218 G N -0.051 108.785 108.800 0.059 0.000 2.225 218 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.264 218 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.264 218 G C 0.574 175.478 174.900 0.006 0.000 1.060 218 G CA 0.840 45.961 45.100 0.035 0.000 0.833 218 G HN 1.393 nan 8.290 nan 0.000 0.498 219 I N -5.379 115.182 120.570 -0.015 0.000 4.881 219 I HA 0.422 4.591 4.170 -0.001 0.000 0.319 219 I C 1.803 177.911 176.117 -0.016 0.000 1.205 219 I CA 0.801 62.096 61.300 -0.009 0.000 1.368 219 I CB -0.340 37.657 38.000 -0.006 0.000 1.484 219 I HN 0.087 nan 8.210 nan 0.000 0.486 220 G N 1.992 110.756 108.800 -0.059 0.000 2.607 220 G HA2 0.011 3.970 3.960 -0.001 0.000 0.215 220 G HA3 0.011 3.970 3.960 -0.001 0.000 0.215 220 G C 1.598 176.418 174.900 -0.134 0.000 1.275 220 G CA 0.557 45.609 45.100 -0.080 0.000 0.842 220 G HN 0.199 nan 8.290 nan 0.000 0.555 221 R N 0.418 120.736 120.500 -0.303 0.000 2.081 221 R HA -0.009 4.330 4.340 -0.001 0.000 0.235 221 R C 2.957 179.145 176.300 -0.186 0.000 1.131 221 R CA 1.431 57.228 56.100 -0.504 0.000 0.960 221 R CB -0.486 29.245 30.300 -0.948 0.000 0.856 221 R HN 0.275 nan 8.270 nan 0.000 0.436 222 S N 0.191 115.815 115.700 -0.127 0.000 2.400 222 S HA -0.108 4.361 4.470 -0.001 0.000 0.232 222 S C 1.981 176.610 174.600 0.049 0.000 1.025 222 S CA 1.294 59.480 58.200 -0.025 0.000 0.993 222 S CB -0.327 62.850 63.200 -0.039 0.000 0.808 222 S HN 0.635 nan 8.310 nan 0.000 0.478 223 G N 1.262 110.077 108.800 0.024 0.000 2.402 223 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.216 223 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.216 223 G C 1.451 176.402 174.900 0.085 0.000 1.162 223 G CA 1.348 46.473 45.100 0.042 0.000 0.777 223 G HN 0.477 nan 8.290 nan 0.000 0.539 224 T N 0.869 115.504 114.554 0.134 0.000 2.720 224 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 224 T C 1.907 176.820 174.700 0.356 0.000 1.037 224 T CA 1.270 63.509 62.100 0.232 0.000 1.144 224 T CB -0.300 68.722 68.868 0.256 0.000 0.864 224 T HN 0.239 nan 8.240 nan 0.000 0.444 225 F N 1.412 121.525 119.950 0.272 0.000 2.051 225 F HA -0.169 4.357 4.527 -0.002 0.000 0.296 225 F C 2.525 178.274 175.800 -0.085 0.000 1.122 225 F CA 1.003 59.124 58.000 0.202 0.000 1.201 225 F CB -0.735 38.334 39.000 0.115 0.000 0.978 225 F HN 0.165 nan 8.300 nan 0.000 0.472 226 C N 0.120 119.338 119.300 -0.136 0.000 2.425 226 C HA -0.115 4.344 4.460 -0.001 0.000 0.277 226 C C 2.635 177.386 174.990 -0.398 0.000 1.280 226 C CA 0.727 59.358 59.018 -0.644 0.000 1.744 226 C CB -1.504 25.684 27.740 -0.920 0.000 1.989 226 C HN 0.638 nan 8.230 nan 0.000 0.491 227 L N 2.090 123.210 121.223 -0.171 0.000 2.017 227 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 227 L C 2.629 179.443 176.870 -0.094 0.000 1.073 227 L CA 2.387 57.179 54.840 -0.080 0.000 0.745 227 L CB -1.052 41.010 42.059 0.006 0.000 0.894 227 L HN 0.255 nan 8.230 nan 0.000 0.432 228 A N -0.728 122.038 122.820 -0.089 0.000 1.883 228 A HA -0.306 4.013 4.320 -0.001 0.000 0.217 228 A C 2.095 179.555 177.584 -0.206 0.000 1.186 228 A CA 2.037 54.006 52.037 -0.114 0.000 0.624 228 A CB -1.154 17.823 19.000 -0.039 0.000 0.822 228 A HN 0.605 nan 8.150 nan 0.000 0.444 229 D N -1.214 118.989 120.400 -0.328 0.000 2.092 229 D HA -0.128 4.512 4.640 -0.001 0.000 0.193 229 D C 1.979 178.183 176.300 -0.160 0.000 0.994 229 D CA 2.144 55.941 54.000 -0.339 0.000 0.828 229 D CB -0.282 40.270 40.800 -0.413 0.000 0.963 229 D HN 0.334 nan 8.370 nan 0.000 0.450 230 T N -0.896 113.618 114.554 -0.067 0.000 2.708 230 T HA -0.167 4.182 4.350 -0.001 0.000 0.266 230 T C 2.216 176.894 174.700 -0.037 0.000 1.037 230 T CA 1.317 63.416 62.100 -0.001 0.000 1.146 230 T CB -0.690 68.216 68.868 0.063 0.000 0.865 230 T HN 0.301 nan 8.240 nan 0.000 0.435 231 C N 0.974 120.240 119.300 -0.056 0.000 2.413 231 C HA -0.022 4.437 4.460 -0.001 0.000 0.276 231 C C 2.709 177.665 174.990 -0.056 0.000 1.236 231 C CA 0.547 59.532 59.018 -0.056 0.000 1.735 231 C CB -1.411 26.283 27.740 -0.077 0.000 2.031 231 C HN 0.523 nan 8.230 nan 0.000 0.474 232 L N -0.264 120.913 121.223 -0.077 0.000 2.046 232 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 232 L C 2.514 179.354 176.870 -0.050 0.000 1.077 232 L CA 0.951 55.755 54.840 -0.059 0.000 0.747 232 L CB -0.628 41.376 42.059 -0.091 0.000 0.896 232 L HN 0.302 nan 8.230 nan 0.000 0.432 233 L N -0.350 120.831 121.223 -0.071 0.000 2.056 233 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 233 L C 2.283 179.133 176.870 -0.033 0.000 1.078 233 L CA 1.670 56.475 54.840 -0.058 0.000 0.749 233 L CB -0.365 41.653 42.059 -0.070 0.000 0.901 233 L HN 0.119 nan 8.230 nan 0.000 0.433 234 L N -1.781 119.425 121.223 -0.028 0.000 2.093 234 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 234 L C 2.435 179.298 176.870 -0.012 0.000 1.085 234 L CA 1.195 56.025 54.840 -0.016 0.000 0.755 234 L CB -0.405 41.648 42.059 -0.010 0.000 0.904 234 L HN 0.283 nan 8.230 nan 0.000 0.435 235 M N -0.791 118.801 119.600 -0.013 0.000 2.374 235 M HA -0.185 4.294 4.480 -0.001 0.000 0.264 235 M C 1.375 177.675 176.300 -0.000 0.000 1.067 235 M CA 1.246 56.543 55.300 -0.005 0.000 1.103 235 M CB -0.270 32.327 32.600 -0.005 0.000 1.402 235 M HN 0.114 nan 8.290 nan 0.000 0.444 236 D N 0.106 120.505 120.400 -0.002 0.000 2.271 236 D HA -0.045 4.595 4.640 -0.001 0.000 0.206 236 D C 1.874 178.172 176.300 -0.003 0.000 0.967 236 D CA 0.936 54.937 54.000 0.002 0.000 0.867 236 D CB 0.242 41.045 40.800 0.004 0.000 0.960 236 D HN 0.203 nan 8.370 nan 0.000 0.509 237 K N -0.403 119.993 120.400 -0.008 0.000 2.202 237 K HA 0.122 4.442 4.320 -0.001 0.000 0.201 237 K C 0.449 177.045 176.600 -0.006 0.000 1.051 237 K CA 0.100 56.382 56.287 -0.009 0.000 0.977 237 K CB 0.498 32.990 32.500 -0.014 0.000 0.792 237 K HN -0.060 nan 8.250 nan 0.000 0.469 238 R N 1.167 121.664 120.500 -0.004 0.000 2.539 238 R HA 0.062 4.401 4.340 -0.001 0.000 0.275 238 R C 0.794 177.094 176.300 -0.000 0.000 1.077 238 R CA 0.001 56.100 56.100 -0.001 0.000 1.097 238 R CB 0.628 30.928 30.300 0.001 0.000 1.018 238 R HN 0.134 nan 8.270 nan 0.000 0.483 239 K N 0.326 120.726 120.400 0.000 0.000 2.486 239 K HA -0.030 4.289 4.320 -0.001 0.000 0.194 239 K C -0.023 176.578 176.600 0.002 0.000 1.033 239 K CA 0.538 56.825 56.287 0.000 0.000 1.004 239 K CB 0.157 32.657 32.500 0.000 0.000 0.798 239 K HN 0.376 nan 8.250 nan 0.000 0.495 240 D N 1.117 121.518 120.400 0.003 0.000 2.443 240 D HA 0.131 4.770 4.640 -0.001 0.000 0.281 240 D C -1.797 174.506 176.300 0.005 0.000 1.210 240 D CA -2.450 51.553 54.000 0.005 0.000 0.875 240 D CB 1.245 42.049 40.800 0.006 0.000 1.125 240 D HN -0.174 nan 8.370 nan 0.000 0.503 241 P HA -0.200 nan 4.420 nan 0.000 0.218 241 P C 1.195 178.499 177.300 0.005 0.000 1.146 241 P CA 0.898 64.000 63.100 0.003 0.000 0.813 241 P CB 0.085 31.788 31.700 0.004 0.000 0.778 242 S N -0.229 115.477 115.700 0.009 0.000 2.547 242 S HA -0.062 4.407 4.470 -0.001 0.000 0.235 242 S C 1.930 176.539 174.600 0.015 0.000 0.980 242 S CA 1.022 59.231 58.200 0.014 0.000 0.941 242 S CB -1.302 61.909 63.200 0.018 0.000 0.763 242 S HN 0.339 nan 8.310 nan 0.000 0.532 243 S N 0.470 116.177 115.700 0.012 0.000 2.496 243 S HA 0.181 4.650 4.470 -0.001 0.000 0.224 243 S C 0.535 175.142 174.600 0.011 0.000 0.996 243 S CA -0.194 58.014 58.200 0.013 0.000 0.927 243 S CB -0.592 62.615 63.200 0.011 0.000 0.774 243 S HN 0.294 nan 8.310 nan 0.000 0.524 244 V N 3.389 123.305 119.914 0.004 0.000 2.450 244 V HA 0.188 4.307 4.120 -0.001 0.000 0.281 244 V C -0.071 176.018 176.094 -0.007 0.000 1.019 244 V CA 0.030 62.328 62.300 -0.003 0.000 1.062 244 V CB 0.115 31.930 31.823 -0.014 0.000 0.979 244 V HN 0.422 nan 8.190 nan 0.000 0.477 245 D N 4.129 124.529 120.400 0.001 0.000 2.427 245 D HA 0.237 4.876 4.640 -0.001 0.000 0.226 245 D C 0.890 177.184 176.300 -0.010 0.000 1.076 245 D CA -0.400 53.603 54.000 0.005 0.000 0.849 245 D CB 1.015 41.834 40.800 0.032 0.000 1.052 245 D HN 0.456 nan 8.370 nan 0.000 0.515 246 I N 3.689 124.214 120.570 -0.075 0.000 2.264 246 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 246 I C 1.588 177.708 176.117 0.005 0.000 1.111 246 I CA 1.292 62.528 61.300 -0.107 0.000 1.382 246 I CB 0.210 37.996 38.000 -0.357 0.000 1.060 246 I HN 0.385 nan 8.210 nan 0.000 0.418 247 K N 0.442 120.884 120.400 0.069 0.000 2.097 247 K HA -0.236 4.083 4.320 -0.001 0.000 0.206 247 K C 2.194 178.854 176.600 0.100 0.000 1.049 247 K CA 1.407 57.776 56.287 0.138 0.000 0.933 247 K CB -0.212 32.390 32.500 0.169 0.000 0.717 247 K HN 0.313 nan 8.250 nan 0.000 0.442 248 K N 1.194 121.638 120.400 0.074 0.000 2.057 248 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 248 K C 1.983 178.627 176.600 0.073 0.000 1.050 248 K CA 0.985 57.311 56.287 0.067 0.000 0.935 248 K CB 0.111 32.642 32.500 0.052 0.000 0.715 248 K HN -0.072 nan 8.250 nan 0.000 0.439 249 V N 1.837 121.788 119.914 0.062 0.000 2.343 249 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 249 V C 2.319 178.471 176.094 0.096 0.000 1.051 249 V CA 1.450 63.791 62.300 0.069 0.000 1.036 249 V CB -0.477 31.368 31.823 0.037 0.000 0.654 249 V HN 0.349 nan 8.190 nan 0.000 0.451 250 L N -0.226 121.055 121.223 0.096 0.000 2.017 250 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 250 L C 2.209 179.161 176.870 0.137 0.000 1.073 250 L CA 1.863 56.776 54.840 0.122 0.000 0.745 250 L CB -0.621 41.523 42.059 0.142 0.000 0.894 250 L HN 0.198 nan 8.230 nan 0.000 0.432 251 L N -0.591 120.704 121.223 0.120 0.000 2.042 251 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 251 L C 2.596 179.544 176.870 0.130 0.000 1.076 251 L CA 1.509 56.414 54.840 0.109 0.000 0.749 251 L CB -0.572 41.534 42.059 0.078 0.000 0.893 251 L HN 0.364 nan 8.230 nan 0.000 0.432 252 E N 0.465 120.750 120.200 0.142 0.000 2.077 252 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 252 E C 2.214 178.998 176.600 0.307 0.000 0.989 252 E CA 1.601 58.115 56.400 0.189 0.000 0.800 252 E CB -0.147 29.663 29.700 0.182 0.000 0.746 252 E HN 0.329 nan 8.360 nan 0.000 0.452 253 M N -0.238 119.536 119.600 0.290 0.000 2.159 253 M HA -0.069 4.410 4.480 -0.001 0.000 0.263 253 M C 2.145 178.682 176.300 0.396 0.000 1.063 253 M CA 1.265 56.787 55.300 0.370 0.000 1.110 253 M CB -0.197 32.528 32.600 0.210 0.000 1.374 253 M HN 0.011 nan 8.290 nan 0.000 0.411 254 R N 0.535 121.202 120.500 0.279 0.000 2.341 254 R HA -0.083 4.257 4.340 -0.001 0.000 0.213 254 R C 1.571 178.091 176.300 0.368 0.000 1.082 254 R CA 0.736 57.008 56.100 0.287 0.000 1.017 254 R CB -0.202 30.221 30.300 0.205 0.000 0.860 254 R HN 0.459 nan 8.270 nan 0.000 0.473 255 K N -0.655 119.890 120.400 0.243 0.000 2.366 255 K HA -0.021 4.298 4.320 -0.001 0.000 0.198 255 K C 0.903 177.513 176.600 0.016 0.000 1.044 255 K CA 0.847 57.190 56.287 0.092 0.000 0.973 255 K CB 0.230 32.561 32.500 -0.283 0.000 0.767 255 K HN 0.115 nan 8.250 nan 0.000 0.475 256 F N -0.012 120.210 119.950 0.453 0.000 2.694 256 F HA 0.240 4.766 4.527 -0.001 0.000 0.292 256 F C 0.682 176.645 175.800 0.272 0.000 1.121 256 F CA -0.295 57.913 58.000 0.348 0.000 1.352 256 F CB 0.641 39.752 39.000 0.186 0.000 1.107 256 F HN -0.230 nan 8.300 nan 0.000 0.597 257 R N 1.041 121.754 120.500 0.355 0.000 2.561 257 R HA 0.405 4.744 4.340 -0.001 0.000 0.266 257 R C -0.879 175.380 176.300 -0.070 0.000 1.091 257 R CA -0.723 55.316 56.100 -0.103 0.000 0.927 257 R CB 1.502 31.790 30.300 -0.021 0.000 1.240 257 R HN 0.111 nan 8.270 nan 0.000 0.449 258 M N 1.798 121.164 119.600 -0.390 0.000 2.240 258 M HA 0.388 4.868 4.480 -0.001 0.000 0.333 258 M C 0.982 177.289 176.300 0.012 0.000 1.110 258 M CA 1.118 56.380 55.300 -0.062 0.000 1.173 258 M CB 0.751 33.286 32.600 -0.108 0.000 1.458 258 M HN 0.791 nan 8.290 nan 0.000 0.458 259 G N 2.065 110.912 108.800 0.079 0.000 2.212 259 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.267 259 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.267 259 G C -0.046 174.915 174.900 0.101 0.000 1.002 259 G CA 0.326 45.478 45.100 0.088 0.000 0.729 259 G HN 0.788 nan 8.290 nan 0.000 0.517 260 L N 0.511 121.796 121.223 0.104 0.000 2.584 260 L HA 0.251 4.590 4.340 -0.001 0.000 0.272 260 L C 0.929 177.888 176.870 0.148 0.000 1.195 260 L CA -0.149 54.751 54.840 0.101 0.000 0.920 260 L CB 0.108 42.229 42.059 0.104 0.000 1.173 260 L HN 0.266 nan 8.230 nan 0.000 0.489 261 I N 3.244 123.888 120.570 0.124 0.000 7.071 261 I HA -0.191 3.978 4.170 -0.001 0.000 0.126 261 I C 0.675 176.911 176.117 0.198 0.000 1.834 261 I CA 0.267 61.657 61.300 0.150 0.000 2.037 261 I CB -0.740 37.401 38.000 0.233 0.000 3.591 261 I HN 0.859 nan 8.210 nan 0.000 0.169 262 Q N 2.309 122.149 119.800 0.066 0.000 2.392 262 Q HA 0.152 4.491 4.340 -0.001 0.000 0.203 262 Q C 1.027 176.958 176.000 -0.114 0.000 0.917 262 Q CA 1.229 57.077 55.803 0.074 0.000 0.939 262 Q CB 0.961 29.704 28.738 0.010 0.000 1.063 262 Q HN 0.890 nan 8.270 nan 0.000 0.516 263 T N -5.891 108.405 114.554 -0.430 0.000 2.816 263 T HA 0.638 4.987 4.350 -0.001 0.000 0.299 263 T C 0.683 174.873 174.700 -0.850 0.000 1.230 263 T CA -0.228 61.489 62.100 -0.637 0.000 1.007 263 T CB 1.342 70.062 68.868 -0.247 0.000 1.289 263 T HN -0.135 nan 8.240 nan 0.000 0.508 264 A N 0.436 122.888 122.820 -0.612 0.000 1.969 264 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 264 A C 1.756 179.187 177.584 -0.256 0.000 1.169 264 A CA 1.710 53.576 52.037 -0.286 0.000 0.635 264 A CB -1.056 17.941 19.000 -0.004 0.000 0.810 264 A HN 0.855 nan 8.150 nan 0.000 0.445 265 D N -0.329 119.933 120.400 -0.229 0.000 2.117 265 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 265 D C 2.163 178.384 176.300 -0.132 0.000 0.982 265 D CA 1.351 55.231 54.000 -0.200 0.000 0.828 265 D CB -0.368 40.356 40.800 -0.127 0.000 0.967 265 D HN 0.585 nan 8.370 nan 0.000 0.464 266 Q N -0.391 119.354 119.800 -0.092 0.000 2.167 266 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 266 Q C 2.084 178.139 176.000 0.092 0.000 0.970 266 Q CA 0.446 56.275 55.803 0.042 0.000 0.855 266 Q CB -0.030 28.720 28.738 0.020 0.000 0.911 266 Q HN 0.189 nan 8.270 nan 0.000 0.438 267 L N 0.917 122.143 121.223 0.006 0.000 2.005 267 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 267 L C 2.375 179.305 176.870 0.101 0.000 1.072 267 L CA 1.809 56.747 54.840 0.164 0.000 0.744 267 L CB -0.479 41.745 42.059 0.275 0.000 0.895 267 L HN 0.030 nan 8.230 nan 0.000 0.433 268 R N -1.428 118.826 120.500 -0.409 0.000 2.083 268 R HA -0.269 4.070 4.340 -0.001 0.000 0.237 268 R C 2.383 178.616 176.300 -0.111 0.000 1.137 268 R CA 2.130 57.706 56.100 -0.874 0.000 0.951 268 R CB -0.699 28.757 30.300 -1.407 0.000 0.851 268 R HN 0.415 nan 8.270 nan 0.000 0.434 269 F N 1.262 121.112 119.950 -0.168 0.000 2.161 269 F HA -0.183 4.343 4.527 -0.002 0.000 0.300 269 F C 2.172 177.976 175.800 0.007 0.000 1.089 269 F CA 1.886 59.834 58.000 -0.087 0.000 1.282 269 F CB -0.299 38.623 39.000 -0.128 0.000 1.010 269 F HN -0.002 nan 8.300 nan 0.000 0.485 270 S N -0.641 115.096 115.700 0.062 0.000 2.368 270 S HA -0.213 4.256 4.470 -0.001 0.000 0.225 270 S C 1.772 176.365 174.600 -0.013 0.000 1.030 270 S CA 1.377 59.587 58.200 0.017 0.000 0.999 270 S CB -0.731 62.557 63.200 0.147 0.000 0.844 270 S HN 0.459 nan 8.310 nan 0.000 0.459 271 Y N 1.487 121.775 120.300 -0.019 0.000 2.114 271 Y HA -0.114 4.435 4.550 -0.001 0.000 0.284 271 Y C 2.155 177.911 175.900 -0.239 0.000 1.143 271 Y CA 0.877 58.984 58.100 0.012 0.000 1.135 271 Y CB -0.754 37.912 38.460 0.344 0.000 0.980 271 Y HN 0.112 nan 8.280 nan 0.000 0.499 272 L N -0.335 120.775 121.223 -0.189 0.000 1.990 272 L HA -0.306 4.033 4.340 -0.001 0.000 0.213 272 L C 2.625 179.304 176.870 -0.319 0.000 1.072 272 L CA 2.138 56.753 54.840 -0.375 0.000 0.755 272 L CB -1.445 40.423 42.059 -0.318 0.000 0.889 272 L HN 0.223 nan 8.230 nan 0.000 0.432 273 A N -0.933 121.638 122.820 -0.415 0.000 1.892 273 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 273 A C 2.365 179.867 177.584 -0.138 0.000 1.188 273 A CA 2.282 54.148 52.037 -0.286 0.000 0.631 273 A CB -1.089 17.740 19.000 -0.286 0.000 0.822 273 A HN 0.234 nan 8.150 nan 0.000 0.447 274 V N 0.122 119.954 119.914 -0.137 0.000 2.307 274 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 274 V C 2.439 178.486 176.094 -0.078 0.000 1.045 274 V CA 2.010 64.251 62.300 -0.098 0.000 1.024 274 V CB -0.747 31.000 31.823 -0.127 0.000 0.651 274 V HN 0.571 nan 8.190 nan 0.000 0.449 275 I N -0.028 120.475 120.570 -0.112 0.000 2.127 275 I HA -0.257 3.912 4.170 -0.001 0.000 0.241 275 I C 2.666 178.744 176.117 -0.066 0.000 1.075 275 I CA 1.868 63.111 61.300 -0.096 0.000 1.334 275 I CB -0.357 37.539 38.000 -0.173 0.000 1.040 275 I HN 0.324 nan 8.210 nan 0.000 0.405 276 E N 1.206 121.353 120.200 -0.089 0.000 2.106 276 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 276 E C 2.128 178.737 176.600 0.015 0.000 0.984 276 E CA 1.480 57.855 56.400 -0.042 0.000 0.806 276 E CB -0.503 29.157 29.700 -0.067 0.000 0.750 276 E HN 0.424 nan 8.360 nan 0.000 0.458 277 G N -0.033 108.778 108.800 0.019 0.000 2.422 277 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 277 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 277 G C 1.642 176.626 174.900 0.141 0.000 1.140 277 G CA 0.873 46.033 45.100 0.100 0.000 0.775 277 G HN 0.414 nan 8.290 nan 0.000 0.545 278 A N 1.003 123.868 122.820 0.074 0.000 1.898 278 A HA 0.059 4.378 4.320 -0.001 0.000 0.216 278 A C 2.238 179.865 177.584 0.072 0.000 1.181 278 A CA 1.694 53.772 52.037 0.068 0.000 0.620 278 A CB -0.309 18.706 19.000 0.024 0.000 0.819 278 A HN 0.347 nan 8.150 nan 0.000 0.442 279 K N -1.939 118.497 120.400 0.060 0.000 2.281 279 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 279 K C 1.472 178.109 176.600 0.062 0.000 1.046 279 K CA 1.449 57.764 56.287 0.045 0.000 0.938 279 K CB -0.192 32.330 32.500 0.036 0.000 0.737 279 K HN 0.581 nan 8.250 nan 0.000 0.458 280 F N 0.414 120.333 119.950 -0.051 0.000 2.399 280 F HA 0.153 4.679 4.527 -0.002 0.000 0.282 280 F C 1.800 177.552 175.800 -0.080 0.000 1.027 280 F CA 0.019 57.965 58.000 -0.091 0.000 1.333 280 F CB -0.098 38.804 39.000 -0.163 0.000 1.132 280 F HN -0.211 nan 8.300 nan 0.000 0.590 281 I N 0.160 120.933 120.570 0.339 0.000 2.567 281 I HA -0.261 3.908 4.170 -0.001 0.000 0.257 281 I C 1.894 178.074 176.117 0.104 0.000 1.184 281 I CA 0.932 62.398 61.300 0.277 0.000 1.451 281 I CB -0.041 38.172 38.000 0.354 0.000 1.089 281 I HN 0.271 nan 8.210 nan 0.000 0.441 282 M N 0.911 120.539 119.600 0.048 0.000 2.279 282 M HA 0.041 4.520 4.480 -0.001 0.000 0.264 282 M C 1.185 177.464 176.300 -0.035 0.000 1.062 282 M CA 1.349 56.653 55.300 0.006 0.000 1.099 282 M CB -0.368 32.231 32.600 -0.002 0.000 1.394 282 M HN 0.347 nan 8.290 nan 0.000 0.426 283 G N -0.664 108.078 108.800 -0.096 0.000 2.462 283 G HA2 0.296 4.255 3.960 -0.001 0.000 0.124 283 G HA3 0.296 4.255 3.960 -0.001 0.000 0.124 283 G C -0.467 174.332 174.900 -0.168 0.000 1.062 283 G CA 0.229 45.249 45.100 -0.133 0.000 0.764 283 G HN 0.835 nan 8.290 nan 0.000 0.485 284 D N 0.000 120.254 120.400 -0.244 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683