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 1ao3_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSQPLDVILL LDGSSSFPAS YFDEMKSFAK AFISKANIGP RLTQVSVLQY DATA SEQUENCE GSITTIDVPW NVVPEKAHLL SLVDVMQREG GPSQIGDALG FAVRYLTSEM DATA SEQUENCE HGARPGASKA VVILVTDVSV DSVDAAADAA RSNRVTVFPI GIGDRYDAAQ DATA SEQUENCE LRILAGPAGD SNVVKLQRIE DLPTMVTLGN SFLHKLc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.074 174.090 -0.027 0.000 1.270 1 c CA 0.000 56.312 56.329 -0.028 0.000 1.963 1 c CB 0.000 42.472 42.510 -0.064 0.000 2.134 2 S N -0.094 115.597 115.700 -0.015 0.000 2.744 2 S HA 0.072 4.526 4.470 -0.028 0.000 0.265 2 S C 0.359 174.952 174.600 -0.011 0.000 1.065 2 S CA -0.161 58.030 58.200 -0.015 0.000 1.191 2 S CB 0.298 63.491 63.200 -0.011 0.000 1.150 2 S HN 0.838 nan 8.310 nan 0.000 0.646 3 Q N 2.238 122.032 119.800 -0.009 0.000 2.214 3 Q HA 0.437 4.760 4.340 -0.028 0.000 0.251 3 Q C -3.079 172.916 176.000 -0.009 0.000 0.936 3 Q CA -2.599 53.200 55.803 -0.008 0.000 0.894 3 Q CB -0.231 28.505 28.738 -0.004 0.000 1.252 3 Q HN -0.004 nan 8.270 nan 0.000 0.448 4 P HA 0.073 nan 4.420 nan 0.000 0.262 4 P C -0.784 176.506 177.300 -0.017 0.000 1.199 4 P CA 0.237 63.324 63.100 -0.023 0.000 0.763 4 P CB 0.510 32.188 31.700 -0.037 0.000 0.790 5 L N 3.638 124.857 121.223 -0.007 0.000 2.476 5 L HA 0.351 4.674 4.340 -0.028 0.000 0.269 5 L C -1.258 175.632 176.870 0.033 0.000 0.965 5 L CA -0.564 54.288 54.840 0.019 0.000 0.845 5 L CB 2.491 44.578 42.059 0.046 0.000 1.259 5 L HN 0.180 nan 8.230 nan 0.000 0.403 6 D N 4.296 124.700 120.400 0.006 0.000 2.359 6 D HA 0.427 5.051 4.640 -0.028 0.000 0.230 6 D C -0.405 176.054 176.300 0.264 0.000 1.118 6 D CA 0.114 54.118 54.000 0.006 0.000 0.844 6 D CB 2.003 42.612 40.800 -0.317 0.000 1.059 6 D HN 0.211 nan 8.370 nan 0.000 0.493 7 V N 2.255 122.418 119.914 0.415 0.000 2.495 7 V HA 0.514 4.618 4.120 -0.028 0.000 0.298 7 V C 0.402 176.702 176.094 0.343 0.000 1.031 7 V CA -0.922 61.587 62.300 0.349 0.000 0.871 7 V CB 2.008 34.006 31.823 0.291 0.000 0.988 7 V HN 0.330 nan 8.190 nan 0.000 0.432 8 I N 4.845 125.562 120.570 0.245 0.000 2.378 8 I HA 0.404 4.557 4.170 -0.028 0.000 0.291 8 I C -0.609 175.542 176.117 0.056 0.000 0.992 8 I CA -0.472 60.900 61.300 0.120 0.000 1.154 8 I CB 1.764 39.862 38.000 0.164 0.000 1.315 8 I HN 0.421 nan 8.210 nan 0.000 0.448 9 L N 7.224 128.431 121.223 -0.025 0.000 2.255 9 L HA 0.327 4.650 4.340 -0.028 0.000 0.289 9 L C -0.550 176.342 176.870 0.037 0.000 1.046 9 L CA -0.610 54.206 54.840 -0.040 0.000 0.816 9 L CB 1.184 43.146 42.059 -0.162 0.000 1.197 9 L HN 0.407 nan 8.230 nan 0.000 0.427 10 L N 6.133 127.417 121.223 0.101 0.000 2.287 10 L HA 0.420 4.744 4.340 -0.028 0.000 0.280 10 L C -0.251 176.733 176.870 0.190 0.000 1.055 10 L CA -0.037 54.893 54.840 0.151 0.000 0.863 10 L CB 0.521 42.685 42.059 0.175 0.000 1.245 10 L HN 0.389 nan 8.230 nan 0.000 0.432 11 L N 2.831 124.131 121.223 0.128 0.000 2.417 11 L HA 0.300 4.623 4.340 -0.028 0.000 0.268 11 L C 0.282 177.146 176.870 -0.010 0.000 1.158 11 L CA -0.541 54.339 54.840 0.067 0.000 0.819 11 L CB 0.497 42.546 42.059 -0.016 0.000 1.112 11 L HN 0.491 nan 8.230 nan 0.000 0.458 12 D N 1.705 122.037 120.400 -0.112 0.000 2.352 12 D HA 0.161 4.784 4.640 -0.028 0.000 0.245 12 D C 0.612 176.800 176.300 -0.187 0.000 1.224 12 D CA -0.017 53.691 54.000 -0.487 0.000 0.879 12 D CB 1.456 42.153 40.800 -0.171 0.000 1.057 12 D HN 0.681 nan 8.370 nan 0.000 0.491 13 G N 2.370 110.946 108.800 -0.374 0.000 3.690 13 G HA2 0.098 4.041 3.960 -0.028 0.000 0.283 13 G HA3 0.098 4.041 3.960 -0.028 0.000 0.283 13 G C 0.576 175.311 174.900 -0.276 0.000 1.057 13 G CA -0.148 44.817 45.100 -0.226 0.000 0.821 13 G HN 0.468 nan 8.290 nan 0.000 0.526 14 S N -0.767 114.775 115.700 -0.264 0.000 2.624 14 S HA 0.346 4.799 4.470 -0.028 0.000 0.263 14 S C 0.985 175.524 174.600 -0.102 0.000 1.287 14 S CA -0.192 57.921 58.200 -0.145 0.000 0.990 14 S CB 1.649 64.806 63.200 -0.071 0.000 0.950 14 S HN -0.058 nan 8.310 nan 0.000 0.561 15 S N 1.296 116.943 115.700 -0.089 0.000 2.763 15 S HA 0.133 4.586 4.470 -0.028 0.000 0.237 15 S C 1.390 175.924 174.600 -0.111 0.000 0.966 15 S CA -0.309 57.834 58.200 -0.095 0.000 1.017 15 S CB -0.628 62.516 63.200 -0.094 0.000 0.780 15 S HN 0.644 nan 8.310 nan 0.000 0.476 16 S N 1.328 116.974 115.700 -0.089 0.000 2.345 16 S HA 0.118 4.572 4.470 -0.028 0.000 0.220 16 S C 0.359 174.697 174.600 -0.435 0.000 1.031 16 S CA 1.023 59.106 58.200 -0.195 0.000 0.996 16 S CB -0.056 63.117 63.200 -0.046 0.000 0.882 16 S HN 0.508 nan 8.310 nan 0.000 0.445 17 F N 0.771 120.584 119.950 -0.228 0.000 2.541 17 F HA 0.488 5.020 4.527 0.009 0.000 0.331 17 F C -2.364 173.199 175.800 -0.394 0.000 1.057 17 F CA -2.583 55.144 58.000 -0.454 0.000 0.975 17 F CB 0.097 38.553 39.000 -0.907 0.000 1.246 17 F HN -0.154 nan 8.300 nan 0.000 0.484 18 P HA -0.011 nan 4.420 nan 0.000 0.266 18 P C -0.087 177.243 177.300 0.049 0.000 1.186 18 P CA 0.338 63.399 63.100 -0.066 0.000 0.767 18 P CB 0.539 32.242 31.700 0.006 0.000 0.820 19 A N 2.249 125.110 122.820 0.069 0.000 2.178 19 A HA -0.150 4.153 4.320 -0.028 0.000 0.218 19 A C 2.018 179.727 177.584 0.210 0.000 1.157 19 A CA 1.711 53.817 52.037 0.115 0.000 0.689 19 A CB -1.353 17.670 19.000 0.038 0.000 0.787 19 A HN 0.611 nan 8.150 nan 0.000 0.465 20 S N -1.331 114.509 115.700 0.234 0.000 2.419 20 S HA -0.190 4.264 4.470 -0.028 0.000 0.233 20 S C 1.718 176.483 174.600 0.276 0.000 1.016 20 S CA 1.200 59.537 58.200 0.228 0.000 0.974 20 S CB -0.747 62.584 63.200 0.220 0.000 0.786 20 S HN 0.537 nan 8.310 nan 0.000 0.492 21 Y N 0.824 121.174 120.300 0.084 0.000 2.224 21 Y HA 0.067 4.562 4.550 -0.093 0.000 0.289 21 Y C 2.088 178.030 175.900 0.070 0.000 1.146 21 Y CA 0.039 58.170 58.100 0.051 0.000 1.182 21 Y CB -1.033 37.459 38.460 0.054 0.000 0.983 21 Y HN 0.349 nan 8.280 nan 0.000 0.524 22 F N 1.253 121.287 119.950 0.140 0.000 2.171 22 F HA -0.205 4.292 4.527 -0.050 0.000 0.300 22 F C 1.763 177.580 175.800 0.029 0.000 1.090 22 F CA 1.604 59.636 58.000 0.053 0.000 1.293 22 F CB -0.235 38.780 39.000 0.026 0.000 1.013 22 F HN 0.017 nan 8.300 nan 0.000 0.486 23 D N -0.196 120.270 120.400 0.110 0.000 2.264 23 D HA -0.143 4.480 4.640 -0.028 0.000 0.208 23 D C 2.020 178.281 176.300 -0.064 0.000 0.966 23 D CA 0.880 54.887 54.000 0.011 0.000 0.864 23 D CB -0.234 40.599 40.800 0.056 0.000 0.933 23 D HN 0.332 nan 8.370 nan 0.000 0.499 24 E N 0.111 120.263 120.200 -0.080 0.000 2.076 24 E HA 0.019 4.352 4.350 -0.028 0.000 0.190 24 E C 2.154 178.693 176.600 -0.102 0.000 0.979 24 E CA 0.505 56.843 56.400 -0.104 0.000 0.807 24 E CB -0.053 29.545 29.700 -0.170 0.000 0.761 24 E HN 0.210 nan 8.360 nan 0.000 0.454 25 M N 0.039 119.535 119.600 -0.174 0.000 2.108 25 M HA -0.201 4.262 4.480 -0.028 0.000 0.261 25 M C 1.995 178.201 176.300 -0.157 0.000 1.066 25 M CA 1.612 56.798 55.300 -0.191 0.000 1.107 25 M CB -0.283 32.098 32.600 -0.364 0.000 1.356 25 M HN -0.051 nan 8.290 nan 0.000 0.406 26 K N -0.320 119.901 120.400 -0.298 0.000 2.211 26 K HA -0.039 4.264 4.320 -0.028 0.000 0.203 26 K C 2.038 178.586 176.600 -0.087 0.000 1.050 26 K CA 1.240 57.399 56.287 -0.212 0.000 0.945 26 K CB -0.078 32.300 32.500 -0.202 0.000 0.732 26 K HN 0.180 nan 8.250 nan 0.000 0.451 27 S N 0.543 116.214 115.700 -0.048 0.000 2.436 27 S HA -0.066 4.388 4.470 -0.028 0.000 0.228 27 S C 1.462 176.078 174.600 0.028 0.000 1.014 27 S CA 0.515 58.707 58.200 -0.014 0.000 0.950 27 S CB -0.191 63.002 63.200 -0.011 0.000 0.784 27 S HN 0.303 nan 8.310 nan 0.000 0.504 28 F N 2.965 122.853 119.950 -0.104 0.000 2.102 28 F HA -0.044 4.511 4.527 0.046 0.000 0.298 28 F C 2.252 178.035 175.800 -0.028 0.000 1.105 28 F CA 1.069 59.021 58.000 -0.080 0.000 1.239 28 F CB -0.841 38.080 39.000 -0.131 0.000 0.991 28 F HN 0.169 nan 8.300 nan 0.000 0.474 29 A N 0.548 123.240 122.820 -0.214 0.000 1.898 29 A HA -0.163 4.141 4.320 -0.028 0.000 0.216 29 A C 2.268 179.769 177.584 -0.139 0.000 1.181 29 A CA 1.704 53.580 52.037 -0.270 0.000 0.620 29 A CB -0.666 18.245 19.000 -0.148 0.000 0.819 29 A HN 0.470 nan 8.150 nan 0.000 0.442 30 K N -0.247 120.099 120.400 -0.090 0.000 2.097 30 K HA -0.049 4.254 4.320 -0.028 0.000 0.206 30 K C 2.271 178.842 176.600 -0.048 0.000 1.049 30 K CA 1.114 57.369 56.287 -0.053 0.000 0.933 30 K CB -0.296 32.179 32.500 -0.041 0.000 0.717 30 K HN 0.437 nan 8.250 nan 0.000 0.442 31 A N 1.026 123.809 122.820 -0.062 0.000 1.929 31 A HA -0.137 4.166 4.320 -0.028 0.000 0.216 31 A C 1.971 179.516 177.584 -0.065 0.000 1.176 31 A CA 0.895 52.899 52.037 -0.054 0.000 0.628 31 A CB -0.614 18.366 19.000 -0.033 0.000 0.816 31 A HN 0.322 nan 8.150 nan 0.000 0.444 32 F N 0.627 120.410 119.950 -0.279 0.000 2.102 32 F HA -0.174 4.344 4.527 -0.014 0.000 0.298 32 F C 1.967 177.673 175.800 -0.157 0.000 1.105 32 F CA 1.878 59.719 58.000 -0.264 0.000 1.239 32 F CB -0.187 38.546 39.000 -0.445 0.000 0.991 32 F HN 0.179 nan 8.300 nan 0.000 0.474 33 I N -0.626 119.991 120.570 0.079 0.000 2.142 33 I HA -0.334 3.819 4.170 -0.028 0.000 0.240 33 I C 2.475 178.555 176.117 -0.061 0.000 1.078 33 I CA 1.588 62.906 61.300 0.029 0.000 1.343 33 I CB -0.696 37.332 38.000 0.047 0.000 1.046 33 I HN 0.042 nan 8.210 nan 0.000 0.405 34 S N 0.152 115.815 115.700 -0.061 0.000 2.400 34 S HA -0.219 4.235 4.470 -0.028 0.000 0.232 34 S C 1.950 176.488 174.600 -0.102 0.000 1.025 34 S CA 1.388 59.549 58.200 -0.065 0.000 0.993 34 S CB -0.167 63.002 63.200 -0.051 0.000 0.808 34 S HN 0.246 nan 8.310 nan 0.000 0.478 35 K N 1.463 121.767 120.400 -0.161 0.000 2.186 35 K HA 0.294 4.598 4.320 -0.028 0.000 0.202 35 K C 0.672 177.119 176.600 -0.256 0.000 1.052 35 K CA 0.377 56.540 56.287 -0.207 0.000 0.965 35 K CB -0.195 32.152 32.500 -0.255 0.000 0.746 35 K HN 0.309 nan 8.250 nan 0.000 0.457 36 A N 1.240 123.871 122.820 -0.316 0.000 2.483 36 A HA 0.069 4.372 4.320 -0.028 0.000 0.238 36 A C -0.140 177.356 177.584 -0.147 0.000 1.070 36 A CA -0.158 51.705 52.037 -0.290 0.000 0.770 36 A CB 0.017 18.844 19.000 -0.288 0.000 1.008 36 A HN 0.280 nan 8.150 nan 0.000 0.497 37 N N 1.810 120.438 118.700 -0.120 0.000 2.868 37 N HA 0.240 4.963 4.740 -0.028 0.000 0.252 37 N C -0.724 174.765 175.510 -0.035 0.000 1.130 37 N CA -0.024 52.984 53.050 -0.069 0.000 1.026 37 N CB -0.519 37.929 38.487 -0.065 0.000 1.335 37 N HN 0.518 nan 8.380 nan 0.000 0.516 38 I N 1.307 121.865 120.570 -0.019 0.000 2.371 38 I HA 0.476 4.630 4.170 -0.028 0.000 0.290 38 I C 1.079 177.207 176.117 0.019 0.000 1.028 38 I CA -0.335 60.974 61.300 0.015 0.000 1.345 38 I CB 1.140 39.160 38.000 0.033 0.000 1.407 38 I HN 0.380 nan 8.210 nan 0.000 0.501 39 G N 5.830 114.646 108.800 0.026 0.000 2.547 39 G HA2 0.342 4.286 3.960 -0.028 0.000 0.291 39 G HA3 0.342 4.286 3.960 -0.028 0.000 0.291 39 G C -2.794 172.118 174.900 0.021 0.000 1.471 39 G CA -0.587 44.525 45.100 0.021 0.000 0.798 39 G HN 0.267 nan 8.290 nan 0.000 0.504 40 P HA 0.007 nan 4.420 nan 0.000 0.220 40 P C 1.243 178.536 177.300 -0.011 0.000 1.148 40 P CA 0.892 63.996 63.100 0.006 0.000 0.803 40 P CB 0.269 31.972 31.700 0.006 0.000 0.782 41 R N -2.033 118.461 120.500 -0.010 0.000 2.577 41 R HA 0.274 4.597 4.340 -0.028 0.000 0.344 41 R C 0.059 176.350 176.300 -0.016 0.000 1.037 41 R CA -0.160 55.928 56.100 -0.018 0.000 1.102 41 R CB 0.287 30.577 30.300 -0.017 0.000 1.313 41 R HN 0.184 nan 8.270 nan 0.000 0.561 42 L N -0.694 120.524 121.223 -0.009 0.000 2.801 42 L HA 0.390 4.714 4.340 -0.028 0.000 0.221 42 L C 0.374 177.245 176.870 0.002 0.000 1.895 42 L CA 0.102 54.938 54.840 -0.006 0.000 2.760 42 L CB 0.160 42.215 42.059 -0.006 0.000 2.629 42 L HN -0.249 nan 8.230 nan 0.000 0.670 43 T N 1.403 115.965 114.554 0.014 0.000 2.806 43 T HA 0.444 4.777 4.350 -0.028 0.000 0.290 43 T C -0.366 174.386 174.700 0.086 0.000 0.966 43 T CA -0.253 61.873 62.100 0.044 0.000 1.060 43 T CB 0.901 69.786 68.868 0.029 0.000 0.927 43 T HN 0.162 nan 8.240 nan 0.000 0.485 44 Q N 1.983 121.864 119.800 0.135 0.000 2.330 44 Q HA 0.605 4.929 4.340 -0.028 0.000 0.269 44 Q C -1.292 174.959 176.000 0.418 0.000 1.022 44 Q CA -0.679 55.264 55.803 0.233 0.000 0.796 44 Q CB 2.481 31.311 28.738 0.153 0.000 1.271 44 Q HN 0.548 nan 8.270 nan 0.000 0.450 45 V N 1.652 121.796 119.914 0.383 0.000 2.540 45 V HA 0.703 4.806 4.120 -0.028 0.000 0.302 45 V C -1.170 175.009 176.094 0.141 0.000 1.035 45 V CA -0.194 62.304 62.300 0.330 0.000 0.873 45 V CB 2.040 34.035 31.823 0.288 0.000 0.992 45 V HN 0.698 nan 8.190 nan 0.000 0.428 46 S N 4.242 119.880 115.700 -0.104 0.000 2.537 46 S HA 0.859 5.312 4.470 -0.028 0.000 0.301 46 S C -1.036 173.460 174.600 -0.174 0.000 1.092 46 S CA -0.513 57.476 58.200 -0.352 0.000 1.048 46 S CB 1.696 64.263 63.200 -1.055 0.000 1.053 46 S HN 0.978 nan 8.310 nan 0.000 0.501 47 V N 5.263 125.094 119.914 -0.138 0.000 2.443 47 V HA 0.562 4.666 4.120 -0.028 0.000 0.293 47 V C -0.976 175.068 176.094 -0.083 0.000 1.021 47 V CA -0.628 61.620 62.300 -0.086 0.000 0.848 47 V CB 1.130 32.912 31.823 -0.067 0.000 0.998 47 V HN 0.712 nan 8.190 nan 0.000 0.424 48 L N 4.132 125.326 121.223 -0.049 0.000 2.271 48 L HA 0.805 5.129 4.340 -0.028 0.000 0.265 48 L C -0.147 176.738 176.870 0.026 0.000 1.013 48 L CA -0.320 54.491 54.840 -0.048 0.000 0.820 48 L CB 2.009 44.047 42.059 -0.034 0.000 1.352 48 L HN 0.874 nan 8.230 nan 0.000 0.443 49 Q N 0.092 119.905 119.800 0.021 0.000 2.377 49 Q HA 0.614 4.938 4.340 -0.028 0.000 0.279 49 Q C -1.831 174.199 176.000 0.051 0.000 1.049 49 Q CA -0.951 54.895 55.803 0.072 0.000 0.825 49 Q CB 2.104 30.924 28.738 0.137 0.000 1.401 49 Q HN 0.479 nan 8.270 nan 0.000 0.404 50 Y N -0.482 119.812 120.300 -0.010 0.000 2.549 50 Y HA 0.981 5.504 4.550 -0.045 0.000 0.339 50 Y C 0.116 175.992 175.900 -0.041 0.000 1.053 50 Y CA -0.161 57.907 58.100 -0.053 0.000 1.105 50 Y CB 2.007 40.446 38.460 -0.035 0.000 1.258 50 Y HN 0.976 nan 8.280 nan 0.000 0.478 51 G N 0.170 109.030 108.800 0.100 0.000 2.725 51 G HA2 0.067 4.010 3.960 -0.028 0.000 0.098 51 G HA3 0.067 4.010 3.960 -0.028 0.000 0.098 51 G C 0.085 175.004 174.900 0.031 0.000 1.188 51 G CA -0.100 45.010 45.100 0.018 0.000 1.237 51 G HN 0.540 nan 8.290 nan 0.000 0.596 52 S N 0.219 115.906 115.700 -0.022 0.000 2.399 52 S HA 0.098 4.551 4.470 -0.028 0.000 0.231 52 S C 1.051 175.633 174.600 -0.029 0.000 1.022 52 S CA 1.723 59.910 58.200 -0.022 0.000 0.983 52 S CB -0.691 62.486 63.200 -0.039 0.000 0.803 52 S HN 0.798 nan 8.310 nan 0.000 0.480 53 I N -3.164 117.373 120.570 -0.054 0.000 3.102 53 I HA 0.492 4.645 4.170 -0.028 0.000 0.310 53 I C -1.217 174.812 176.117 -0.146 0.000 1.246 53 I CA -0.988 60.253 61.300 -0.098 0.000 0.979 53 I CB 2.187 40.118 38.000 -0.114 0.000 1.267 53 I HN -0.387 nan 8.210 nan 0.000 0.451 54 T N 2.402 116.784 114.554 -0.287 0.000 2.767 54 T HA 0.548 4.881 4.350 -0.028 0.000 0.288 54 T C 0.010 174.383 174.700 -0.546 0.000 0.963 54 T CA -0.320 61.539 62.100 -0.401 0.000 1.019 54 T CB 0.963 69.451 68.868 -0.633 0.000 0.923 54 T HN 0.850 nan 8.240 nan 0.000 0.468 55 T N 0.666 115.014 114.554 -0.343 0.000 2.912 55 T HA 0.713 5.046 4.350 -0.028 0.000 0.288 55 T C -0.252 174.297 174.700 -0.253 0.000 1.030 55 T CA -0.979 60.947 62.100 -0.291 0.000 1.020 55 T CB 0.830 69.596 68.868 -0.170 0.000 1.056 55 T HN 0.451 nan 8.240 nan 0.000 0.480 56 I N 2.788 123.221 120.570 -0.229 0.000 2.307 56 I HA 0.258 4.411 4.170 -0.028 0.000 0.289 56 I C 0.202 176.240 176.117 -0.131 0.000 1.021 56 I CA -0.630 60.535 61.300 -0.225 0.000 1.224 56 I CB 1.098 38.896 38.000 -0.337 0.000 1.376 56 I HN 0.753 nan 8.210 nan 0.000 0.470 57 D N 4.762 125.103 120.400 -0.098 0.000 2.338 57 D HA 0.079 4.703 4.640 -0.028 0.000 0.208 57 D C 0.337 176.606 176.300 -0.052 0.000 0.997 57 D CA 1.082 55.050 54.000 -0.053 0.000 0.880 57 D CB 1.096 41.885 40.800 -0.019 0.000 0.980 57 D HN 0.205 nan 8.370 nan 0.000 0.509 58 V N 3.968 123.838 119.914 -0.073 0.000 2.398 58 V HA 0.258 4.362 4.120 -0.028 0.000 0.282 58 V C -2.357 173.689 176.094 -0.081 0.000 1.014 58 V CA -1.386 60.878 62.300 -0.061 0.000 0.838 58 V CB 2.512 34.298 31.823 -0.063 0.000 1.018 58 V HN -0.066 nan 8.190 nan 0.000 0.432 59 P HA 0.312 nan 4.420 nan 0.000 0.281 59 P C -0.487 176.879 177.300 0.110 0.000 1.281 59 P CA -0.708 62.423 63.100 0.052 0.000 0.811 59 P CB 1.280 33.079 31.700 0.165 0.000 1.154 60 W N -1.068 120.394 121.300 0.270 0.000 2.049 60 W HA 0.176 4.822 4.660 -0.024 0.000 0.356 60 W C 0.773 177.365 176.519 0.122 0.000 1.323 60 W CA -0.156 57.264 57.345 0.125 0.000 1.336 60 W CB -0.400 29.066 29.460 0.010 0.000 1.176 60 W HN 0.393 nan 8.180 nan 0.000 0.623 61 N N -0.336 118.576 118.700 0.353 0.000 2.771 61 N HA -0.155 4.569 4.740 -0.028 0.000 0.249 61 N C -1.347 174.279 175.510 0.193 0.000 1.069 61 N CA 0.428 53.609 53.050 0.219 0.000 0.688 61 N CB -1.753 36.847 38.487 0.189 0.000 0.928 61 N HN 0.145 nan 8.380 nan 0.000 0.551 62 V N -0.136 119.899 119.914 0.201 0.000 2.864 62 V HA 0.462 4.565 4.120 -0.028 0.000 0.314 62 V C 0.799 177.003 176.094 0.183 0.000 1.073 62 V CA -0.976 61.452 62.300 0.214 0.000 0.956 62 V CB 2.530 34.492 31.823 0.232 0.000 1.023 62 V HN 0.022 nan 8.190 nan 0.000 0.435 63 V N 4.825 124.836 119.914 0.161 0.000 2.585 63 V HA 0.126 4.229 4.120 -0.028 0.000 0.296 63 V C -1.838 174.340 176.094 0.141 0.000 1.035 63 V CA -0.720 61.638 62.300 0.096 0.000 1.084 63 V CB 1.130 32.950 31.823 -0.005 0.000 0.953 63 V HN 0.838 nan 8.190 nan 0.000 0.483 64 P HA 0.149 nan 4.420 nan 0.000 0.246 64 P C -0.395 176.954 177.300 0.081 0.000 1.675 64 P CA 0.125 63.281 63.100 0.092 0.000 0.908 64 P CB -0.068 31.671 31.700 0.064 0.000 1.890 65 E N 0.439 120.706 120.200 0.112 0.000 2.092 65 E HA 0.175 4.509 4.350 -0.028 0.000 0.271 65 E C 0.928 177.594 176.600 0.110 0.000 0.919 65 E CA -0.400 56.059 56.400 0.099 0.000 0.760 65 E CB 0.650 30.412 29.700 0.103 0.000 1.106 65 E HN -0.015 nan 8.360 nan 0.000 0.408 66 K N 2.163 122.602 120.400 0.064 0.000 2.063 66 K HA -0.214 4.089 4.320 -0.028 0.000 0.208 66 K C 1.703 178.329 176.600 0.043 0.000 1.048 66 K CA 1.378 57.690 56.287 0.042 0.000 0.928 66 K CB -0.057 32.453 32.500 0.017 0.000 0.713 66 K HN 0.511 nan 8.250 nan 0.000 0.442 67 A N 1.029 123.882 122.820 0.055 0.000 1.948 67 A HA -0.260 4.044 4.320 -0.028 0.000 0.220 67 A C 1.976 179.612 177.584 0.086 0.000 1.177 67 A CA 2.088 54.159 52.037 0.056 0.000 0.636 67 A CB -0.755 18.279 19.000 0.057 0.000 0.815 67 A HN 0.437 nan 8.150 nan 0.000 0.449 68 H N -0.346 118.734 119.070 0.017 0.000 2.363 68 H HA 0.098 4.639 4.556 -0.025 0.000 0.301 68 H C 1.675 177.018 175.328 0.024 0.000 1.074 68 H CA 1.715 57.775 56.048 0.021 0.000 1.354 68 H CB -0.308 29.469 29.762 0.026 0.000 1.397 68 H HN 0.347 nan 8.280 nan 0.000 0.516 69 L N -0.076 121.074 121.223 -0.122 0.000 2.131 69 L HA -0.133 4.190 4.340 -0.028 0.000 0.210 69 L C 2.270 179.073 176.870 -0.113 0.000 1.092 69 L CA 0.805 55.551 54.840 -0.157 0.000 0.759 69 L CB -0.278 41.764 42.059 -0.030 0.000 0.903 69 L HN 0.320 nan 8.230 nan 0.000 0.435 70 L N -1.461 119.725 121.223 -0.060 0.000 2.217 70 L HA -0.100 4.224 4.340 -0.028 0.000 0.211 70 L C 2.536 179.379 176.870 -0.045 0.000 1.107 70 L CA 0.604 55.419 54.840 -0.041 0.000 0.783 70 L CB -0.418 41.630 42.059 -0.018 0.000 0.919 70 L HN 0.177 nan 8.230 nan 0.000 0.442 71 S N 0.011 115.678 115.700 -0.055 0.000 2.387 71 S HA -0.069 4.384 4.470 -0.028 0.000 0.226 71 S C 1.883 176.448 174.600 -0.058 0.000 1.026 71 S CA 0.705 58.885 58.200 -0.035 0.000 0.972 71 S CB -0.095 63.108 63.200 0.004 0.000 0.814 71 S HN 0.147 nan 8.310 nan 0.000 0.477 72 L N 1.539 122.686 121.223 -0.126 0.000 2.027 72 L HA -0.003 4.321 4.340 -0.028 0.000 0.206 72 L C 2.370 179.205 176.870 -0.059 0.000 1.074 72 L CA 1.335 56.109 54.840 -0.111 0.000 0.745 72 L CB -1.263 40.686 42.059 -0.183 0.000 0.898 72 L HN 0.158 nan 8.230 nan 0.000 0.433 73 V N -0.463 119.414 119.914 -0.061 0.000 2.295 73 V HA -0.305 3.799 4.120 -0.028 0.000 0.246 73 V C 2.273 178.356 176.094 -0.017 0.000 1.049 73 V CA 1.845 64.121 62.300 -0.040 0.000 1.024 73 V CB -0.618 31.173 31.823 -0.054 0.000 0.648 73 V HN 0.423 nan 8.190 nan 0.000 0.447 74 D N -0.324 120.065 120.400 -0.018 0.000 2.172 74 D HA -0.189 4.434 4.640 -0.028 0.000 0.196 74 D C 1.882 178.193 176.300 0.018 0.000 0.999 74 D CA 1.402 55.401 54.000 -0.001 0.000 0.856 74 D CB -0.067 40.732 40.800 -0.003 0.000 0.934 74 D HN 0.224 nan 8.370 nan 0.000 0.453 75 V N 0.000 119.923 119.914 0.015 0.000 3.461 75 V HA 0.089 4.193 4.120 -0.028 0.000 0.267 75 V C 0.826 176.948 176.094 0.045 0.000 1.186 75 V CA 0.177 62.492 62.300 0.025 0.000 1.154 75 V CB -0.418 31.413 31.823 0.014 0.000 0.802 75 V HN 0.231 nan 8.190 nan 0.000 0.474 76 M N 0.560 120.201 119.600 0.069 0.000 2.252 76 M HA 0.153 4.617 4.480 -0.028 0.000 0.333 76 M C -0.137 176.278 176.300 0.192 0.000 1.111 76 M CA 1.298 56.678 55.300 0.133 0.000 1.140 76 M CB 0.310 33.026 32.600 0.194 0.000 1.538 76 M HN 0.256 nan 8.290 nan 0.000 0.448 77 Q N 1.093 120.963 119.800 0.115 0.000 2.359 77 Q HA 0.405 4.729 4.340 -0.028 0.000 0.274 77 Q C -0.993 174.804 176.000 -0.339 0.000 1.074 77 Q CA -0.971 54.820 55.803 -0.020 0.000 0.810 77 Q CB 2.484 31.191 28.738 -0.052 0.000 1.342 77 Q HN 0.530 nan 8.270 nan 0.000 0.427 78 R N 1.566 121.613 120.500 -0.755 0.000 2.504 78 R HA -0.123 4.201 4.340 -0.028 0.000 0.291 78 R C 0.948 176.945 176.300 -0.505 0.000 0.974 78 R CA 0.331 55.775 56.100 -1.093 0.000 1.077 78 R CB 0.521 30.250 30.300 -0.952 0.000 0.926 78 R HN 0.727 nan 8.270 nan 0.000 0.407 79 E N 3.877 123.819 120.200 -0.430 0.000 2.047 79 E HA -0.063 4.270 4.350 -0.028 0.000 0.191 79 E C 0.462 176.941 176.600 -0.202 0.000 0.987 79 E CA 1.574 57.828 56.400 -0.245 0.000 0.799 79 E CB -0.088 29.495 29.700 -0.194 0.000 0.752 79 E HN 0.881 nan 8.360 nan 0.000 0.449 80 G N -1.710 106.959 108.800 -0.218 0.000 2.699 80 G HA2 0.381 4.324 3.960 -0.028 0.000 0.686 80 G HA3 0.381 4.324 3.960 -0.028 0.000 0.686 80 G C 0.370 175.202 174.900 -0.113 0.000 1.301 80 G CA -0.219 44.787 45.100 -0.158 0.000 0.816 80 G HN 1.285 nan 8.290 nan 0.000 0.595 81 G N 0.054 108.803 108.800 -0.086 0.000 2.434 81 G HA2 0.476 4.420 3.960 -0.028 0.000 0.671 81 G HA3 0.476 4.420 3.960 -0.028 0.000 0.671 81 G C -2.772 172.107 174.900 -0.034 0.000 1.280 81 G CA 0.350 45.417 45.100 -0.055 0.000 0.975 81 G HN 1.408 nan 8.290 nan 0.000 0.510 82 P HA 0.395 nan 4.420 nan 0.000 0.274 82 P C -0.067 177.285 177.300 0.087 0.000 1.246 82 P CA -0.131 62.982 63.100 0.022 0.000 0.795 82 P CB 1.087 32.796 31.700 0.016 0.000 1.006 83 S N 1.375 117.147 115.700 0.120 0.000 3.072 83 S HA 0.084 4.538 4.470 -0.028 0.000 0.306 83 S C 0.395 175.091 174.600 0.160 0.000 1.207 83 S CA -0.087 58.262 58.200 0.249 0.000 1.008 83 S CB -0.855 62.489 63.200 0.240 0.000 1.390 83 S HN 0.310 nan 8.310 nan 0.000 0.523 84 Q N 2.557 122.443 119.800 0.145 0.000 2.963 84 Q HA 0.311 4.634 4.340 -0.028 0.000 0.262 84 Q C 0.776 176.709 176.000 -0.112 0.000 1.318 84 Q CA -0.179 55.639 55.803 0.025 0.000 1.089 84 Q CB 0.137 28.892 28.738 0.029 0.000 1.424 84 Q HN 0.662 nan 8.270 nan 0.000 0.560 85 I N -0.018 120.442 120.570 -0.183 0.000 2.252 85 I HA -0.212 3.942 4.170 -0.028 0.000 0.245 85 I C 2.174 178.162 176.117 -0.215 0.000 1.102 85 I CA 1.200 62.280 61.300 -0.366 0.000 1.385 85 I CB -0.261 37.596 38.000 -0.239 0.000 1.064 85 I HN 0.634 nan 8.210 nan 0.000 0.414 86 G N 0.584 109.321 108.800 -0.105 0.000 2.459 86 G HA2 -0.355 3.589 3.960 -0.028 0.000 0.217 86 G HA3 -0.355 3.589 3.960 -0.028 0.000 0.217 86 G C 1.272 176.146 174.900 -0.043 0.000 1.183 86 G CA 1.454 46.520 45.100 -0.057 0.000 0.776 86 G HN 0.356 nan 8.290 nan 0.000 0.552 87 D N 0.255 120.633 120.400 -0.037 0.000 2.144 87 D HA 0.060 4.684 4.640 -0.028 0.000 0.199 87 D C 2.701 179.010 176.300 0.016 0.000 0.984 87 D CA 1.320 55.320 54.000 0.001 0.000 0.834 87 D CB -0.206 40.596 40.800 0.003 0.000 0.955 87 D HN 0.271 nan 8.370 nan 0.000 0.465 88 A N -0.175 122.603 122.820 -0.070 0.000 1.929 88 A HA -0.056 4.247 4.320 -0.028 0.000 0.216 88 A C 2.024 179.618 177.584 0.017 0.000 1.176 88 A CA 0.891 52.890 52.037 -0.063 0.000 0.628 88 A CB -0.657 18.173 19.000 -0.283 0.000 0.816 88 A HN 0.359 nan 8.150 nan 0.000 0.444 89 L N 0.112 121.310 121.223 -0.042 0.000 2.072 89 L HA 0.068 4.391 4.340 -0.028 0.000 0.205 89 L C 2.343 179.249 176.870 0.060 0.000 1.079 89 L CA 2.187 57.031 54.840 0.008 0.000 0.752 89 L CB -1.118 40.924 42.059 -0.029 0.000 0.906 89 L HN 0.279 nan 8.230 nan 0.000 0.436 90 G N -1.024 107.810 108.800 0.056 0.000 2.440 90 G HA2 -0.365 3.578 3.960 -0.028 0.000 0.218 90 G HA3 -0.365 3.578 3.960 -0.028 0.000 0.218 90 G C 1.590 176.550 174.900 0.101 0.000 1.154 90 G CA 0.954 46.093 45.100 0.065 0.000 0.767 90 G HN 0.469 nan 8.290 nan 0.000 0.552 91 F N 2.370 122.323 119.950 0.004 0.000 2.134 91 F HA 0.105 4.615 4.527 -0.027 0.000 0.299 91 F C 2.777 178.607 175.800 0.050 0.000 1.097 91 F CA 1.335 59.342 58.000 0.013 0.000 1.264 91 F CB -0.262 38.727 39.000 -0.019 0.000 1.001 91 F HN 0.222 nan 8.300 nan 0.000 0.479 92 A N -0.249 122.741 122.820 0.284 0.000 1.933 92 A HA -0.125 4.178 4.320 -0.028 0.000 0.218 92 A C 2.282 179.956 177.584 0.151 0.000 1.175 92 A CA 1.907 54.085 52.037 0.235 0.000 0.628 92 A CB -1.359 17.765 19.000 0.206 0.000 0.814 92 A HN 0.282 nan 8.150 nan 0.000 0.444 93 V N -0.112 119.858 119.914 0.092 0.000 2.427 93 V HA -0.239 3.864 4.120 -0.028 0.000 0.248 93 V C 2.634 178.752 176.094 0.040 0.000 1.051 93 V CA 2.164 64.504 62.300 0.068 0.000 1.048 93 V CB -0.774 31.074 31.823 0.042 0.000 0.666 93 V HN 0.533 nan 8.190 nan 0.000 0.456 94 R N -1.235 119.256 120.500 -0.014 0.000 2.062 94 R HA -0.143 4.180 4.340 -0.028 0.000 0.229 94 R C 2.359 178.644 176.300 -0.026 0.000 1.128 94 R CA 1.690 57.762 56.100 -0.047 0.000 0.960 94 R CB -0.519 29.712 30.300 -0.115 0.000 0.855 94 R HN 0.536 nan 8.270 nan 0.000 0.432 95 Y N 1.184 121.342 120.300 -0.236 0.000 2.274 95 Y HA -0.177 4.357 4.550 -0.028 0.000 0.290 95 Y C 1.865 177.903 175.900 0.231 0.000 1.145 95 Y CA 1.065 59.076 58.100 -0.149 0.000 1.203 95 Y CB -0.058 38.236 38.460 -0.276 0.000 0.984 95 Y HN -0.020 nan 8.280 nan 0.000 0.533 96 L N -0.316 121.036 121.223 0.215 0.000 2.240 96 L HA -0.014 4.309 4.340 -0.028 0.000 0.211 96 L C 2.005 178.899 176.870 0.040 0.000 1.106 96 L CA 2.189 57.174 54.840 0.241 0.000 0.793 96 L CB -0.789 41.421 42.059 0.253 0.000 0.927 96 L HN 0.425 nan 8.230 nan 0.000 0.446 97 T N -4.673 109.894 114.554 0.020 0.000 3.129 97 T HA 0.195 4.528 4.350 -0.028 0.000 0.267 97 T C 0.794 175.481 174.700 -0.020 0.000 1.018 97 T CA 0.007 62.096 62.100 -0.018 0.000 0.903 97 T CB -0.264 68.602 68.868 -0.004 0.000 1.067 97 T HN 0.118 nan 8.240 nan 0.000 0.549 98 S N 1.658 117.356 115.700 -0.003 0.000 2.523 98 S HA 0.168 4.622 4.470 -0.028 0.000 0.275 98 S C 1.444 176.047 174.600 0.006 0.000 1.281 98 S CA -0.602 57.627 58.200 0.048 0.000 1.050 98 S CB 0.855 64.174 63.200 0.198 0.000 0.937 98 S HN 0.597 nan 8.310 nan 0.000 0.492 99 E N 5.222 125.421 120.200 -0.001 0.000 2.028 99 E HA -0.166 4.167 4.350 -0.028 0.000 0.190 99 E C 1.782 178.356 176.600 -0.044 0.000 0.984 99 E CA 0.916 57.295 56.400 -0.035 0.000 0.800 99 E CB -0.386 29.297 29.700 -0.029 0.000 0.758 99 E HN 0.838 nan 8.360 nan 0.000 0.448 100 M N 0.447 120.014 119.600 -0.056 0.000 2.632 100 M HA 0.029 4.492 4.480 -0.028 0.000 0.256 100 M C 0.927 177.071 176.300 -0.260 0.000 1.080 100 M CA 1.452 56.657 55.300 -0.159 0.000 1.084 100 M CB -0.715 31.754 32.600 -0.219 0.000 1.439 100 M HN 0.129 nan 8.290 nan 0.000 0.509 101 H N 0.071 119.162 119.070 0.035 0.000 2.648 101 H HA 0.369 4.910 4.556 -0.025 0.000 0.265 101 H C 1.562 176.974 175.328 0.139 0.000 0.961 101 H CA 0.955 57.069 56.048 0.110 0.000 1.185 101 H CB 0.972 30.810 29.762 0.127 0.000 1.449 101 H HN 0.636 nan 8.280 nan 0.000 0.523 102 G N 0.536 109.376 108.800 0.068 0.000 2.421 102 G HA2 -0.171 3.773 3.960 -0.028 0.000 0.188 102 G HA3 -0.171 3.773 3.960 -0.028 0.000 0.188 102 G C 0.473 175.124 174.900 -0.415 0.000 1.001 102 G CA -0.139 44.948 45.100 -0.022 0.000 0.693 102 G HN 0.537 nan 8.290 nan 0.000 0.479 103 A N 0.939 123.347 122.820 -0.687 0.000 2.524 103 A HA 0.635 4.939 4.320 -0.028 0.000 0.250 103 A C 0.715 178.007 177.584 -0.487 0.000 1.078 103 A CA 0.382 51.854 52.037 -0.941 0.000 0.761 103 A CB 0.045 18.661 19.000 -0.639 0.000 1.012 103 A HN 0.519 nan 8.150 nan 0.000 0.500 104 R N 2.905 123.130 120.500 -0.457 0.000 2.389 104 R HA 0.393 4.716 4.340 -0.028 0.000 0.295 104 R C -2.670 173.512 176.300 -0.197 0.000 1.075 104 R CA -1.154 54.789 56.100 -0.262 0.000 1.005 104 R CB 0.170 30.339 30.300 -0.218 0.000 0.987 104 R HN 0.452 nan 8.270 nan 0.000 0.452 105 P HA 0.172 nan 4.420 nan 0.000 0.280 105 P C 0.407 177.657 177.300 -0.083 0.000 1.244 105 P CA 0.135 63.175 63.100 -0.100 0.000 0.784 105 P CB 1.432 33.086 31.700 -0.077 0.000 0.913 106 G N 1.640 110.398 108.800 -0.070 0.000 2.217 106 G HA2 -0.151 3.792 3.960 -0.028 0.000 0.246 106 G HA3 -0.151 3.792 3.960 -0.028 0.000 0.246 106 G C 0.396 175.262 174.900 -0.056 0.000 0.990 106 G CA 0.009 45.076 45.100 -0.055 0.000 0.627 106 G HN 0.838 nan 8.290 nan 0.000 0.522 107 A N 0.397 123.170 122.820 -0.078 0.000 2.322 107 A HA 0.787 5.091 4.320 -0.028 0.000 0.269 107 A C 0.859 178.413 177.584 -0.050 0.000 1.094 107 A CA 0.802 52.796 52.037 -0.072 0.000 0.807 107 A CB 0.626 19.558 19.000 -0.114 0.000 1.047 107 A HN 1.031 nan 8.150 nan 0.000 0.487 108 S N 1.177 116.863 115.700 -0.022 0.000 2.579 108 S HA 0.293 4.747 4.470 -0.028 0.000 0.275 108 S C -0.036 174.573 174.600 0.015 0.000 1.345 108 S CA -0.198 58.004 58.200 0.004 0.000 1.031 108 S CB 0.273 63.488 63.200 0.026 0.000 0.892 108 S HN 0.546 nan 8.310 nan 0.000 0.529 109 K N 1.291 121.713 120.400 0.036 0.000 2.270 109 K HA 0.786 5.090 4.320 -0.028 0.000 0.255 109 K C -0.779 175.887 176.600 0.111 0.000 0.936 109 K CA -0.610 55.716 56.287 0.064 0.000 0.809 109 K CB 1.893 34.418 32.500 0.043 0.000 1.131 109 K HN 0.647 nan 8.250 nan 0.000 0.427 110 A N 1.217 124.137 122.820 0.167 0.000 2.547 110 A HA 0.565 4.868 4.320 -0.028 0.000 0.297 110 A C -1.568 176.157 177.584 0.234 0.000 1.056 110 A CA -0.766 51.401 52.037 0.216 0.000 0.688 110 A CB 1.783 20.968 19.000 0.308 0.000 1.282 110 A HN 0.397 nan 8.150 nan 0.000 0.400 111 V N 2.890 122.938 119.914 0.224 0.000 2.487 111 V HA 0.694 4.797 4.120 -0.028 0.000 0.298 111 V C -1.132 175.114 176.094 0.253 0.000 1.028 111 V CA -0.446 61.977 62.300 0.206 0.000 0.860 111 V CB 1.622 33.541 31.823 0.159 0.000 0.991 111 V HN 0.880 nan 8.190 nan 0.000 0.427 112 V N 8.596 128.648 119.914 0.231 0.000 2.333 112 V HA 0.472 4.575 4.120 -0.028 0.000 0.274 112 V C 0.117 176.328 176.094 0.194 0.000 1.028 112 V CA -0.297 62.173 62.300 0.283 0.000 0.851 112 V CB 1.248 33.237 31.823 0.276 0.000 1.000 112 V HN 0.803 nan 8.190 nan 0.000 0.456 113 I N 6.309 126.981 120.570 0.171 0.000 2.378 113 I HA 0.491 4.644 4.170 -0.028 0.000 0.291 113 I C -0.726 175.441 176.117 0.083 0.000 0.992 113 I CA -0.655 60.724 61.300 0.130 0.000 1.154 113 I CB 1.234 39.289 38.000 0.093 0.000 1.315 113 I HN 0.479 nan 8.210 nan 0.000 0.448 114 L N 7.908 129.187 121.223 0.093 0.000 2.276 114 L HA 0.528 4.851 4.340 -0.028 0.000 0.286 114 L C -0.769 176.169 176.870 0.113 0.000 1.061 114 L CA -0.768 54.073 54.840 0.002 0.000 0.807 114 L CB 1.441 43.456 42.059 -0.073 0.000 1.177 114 L HN 0.332 nan 8.230 nan 0.000 0.429 115 V N 1.734 121.672 119.914 0.039 0.000 2.531 115 V HA 0.289 4.392 4.120 -0.028 0.000 0.301 115 V C 0.653 176.820 176.094 0.122 0.000 1.034 115 V CA -0.260 62.111 62.300 0.119 0.000 0.865 115 V CB 1.729 33.575 31.823 0.039 0.000 0.995 115 V HN 0.935 nan 8.190 nan 0.000 0.424 116 T N -1.016 113.674 114.554 0.227 0.000 2.959 116 T HA 0.254 4.588 4.350 -0.028 0.000 0.254 116 T C 0.158 175.132 174.700 0.456 0.000 1.003 116 T CA 0.228 62.505 62.100 0.295 0.000 0.950 116 T CB 0.510 69.538 68.868 0.267 0.000 1.090 116 T HN 0.534 nan 8.240 nan 0.000 0.503 117 D N 0.494 121.107 120.400 0.355 0.000 2.636 117 D HA 0.479 5.102 4.640 -0.028 0.000 0.275 117 D C -1.037 175.397 176.300 0.224 0.000 1.130 117 D CA -0.620 53.544 54.000 0.274 0.000 1.031 117 D CB 2.405 43.315 40.800 0.184 0.000 1.451 117 D HN 0.126 nan 8.370 nan 0.000 0.505 118 V N 0.301 120.305 119.914 0.151 0.000 2.546 118 V HA 0.509 4.613 4.120 -0.028 0.000 0.284 118 V C 0.113 176.264 176.094 0.095 0.000 1.050 118 V CA -0.342 62.031 62.300 0.121 0.000 0.981 118 V CB 1.244 33.116 31.823 0.081 0.000 0.990 118 V HN 0.490 nan 8.190 nan 0.000 0.474 119 S N 3.678 119.425 115.700 0.079 0.000 2.552 119 S HA 0.066 4.519 4.470 -0.028 0.000 0.289 119 S C 0.808 175.431 174.600 0.039 0.000 1.304 119 S CA 0.385 58.616 58.200 0.053 0.000 1.063 119 S CB 1.191 64.403 63.200 0.019 0.000 0.848 119 S HN 1.117 nan 8.310 nan 0.000 0.499 120 V N 3.495 123.431 119.914 0.036 0.000 3.041 120 V HA 0.059 4.162 4.120 -0.028 0.000 0.260 120 V C 0.366 176.469 176.094 0.015 0.000 1.105 120 V CA 1.668 63.983 62.300 0.024 0.000 1.125 120 V CB -0.446 31.392 31.823 0.025 0.000 0.730 120 V HN 0.972 nan 8.190 nan 0.000 0.479 121 D N -1.238 119.168 120.400 0.010 0.000 2.423 121 D HA 0.283 4.906 4.640 -0.028 0.000 0.235 121 D C -0.174 176.128 176.300 0.002 0.000 1.011 121 D CA -0.446 53.557 54.000 0.004 0.000 0.963 121 D CB 1.480 42.281 40.800 0.001 0.000 1.349 121 D HN -0.005 nan 8.370 nan 0.000 0.508 122 S N -0.731 114.971 115.700 0.002 0.000 2.562 122 S HA 0.212 4.665 4.470 -0.028 0.000 0.281 122 S C 1.053 175.651 174.600 -0.004 0.000 1.333 122 S CA -0.238 57.963 58.200 0.002 0.000 1.052 122 S CB 0.294 63.496 63.200 0.003 0.000 0.884 122 S HN 0.624 nan 8.310 nan 0.000 0.506 123 V N 1.394 121.305 119.914 -0.005 0.000 3.578 123 V HA 0.287 4.391 4.120 -0.028 0.000 0.290 123 V C 1.107 177.196 176.094 -0.008 0.000 1.376 123 V CA 0.527 62.820 62.300 -0.012 0.000 1.083 123 V CB -0.632 31.182 31.823 -0.016 0.000 0.911 123 V HN 0.724 nan 8.190 nan 0.000 0.433 124 D N 2.631 123.029 120.400 -0.003 0.000 2.104 124 D HA -0.086 4.537 4.640 -0.028 0.000 0.194 124 D C 2.327 178.626 176.300 -0.002 0.000 0.994 124 D CA 2.085 56.084 54.000 -0.002 0.000 0.830 124 D CB -0.172 40.628 40.800 0.001 0.000 0.959 124 D HN 0.546 nan 8.370 nan 0.000 0.452 125 A N 0.979 123.799 122.820 0.000 0.000 1.865 125 A HA -0.094 4.209 4.320 -0.028 0.000 0.217 125 A C 2.298 179.883 177.584 0.002 0.000 1.191 125 A CA 2.250 54.288 52.037 0.002 0.000 0.623 125 A CB -1.160 17.843 19.000 0.005 0.000 0.826 125 A HN 0.245 nan 8.150 nan 0.000 0.444 126 A N -0.317 122.503 122.820 0.001 0.000 1.940 126 A HA 0.119 4.423 4.320 -0.028 0.000 0.219 126 A C 2.488 180.071 177.584 -0.002 0.000 1.176 126 A CA 2.251 54.289 52.037 0.002 0.000 0.631 126 A CB -0.996 18.002 19.000 -0.003 0.000 0.814 126 A HN 1.129 nan 8.150 nan 0.000 0.446 127 A N -0.193 122.622 122.820 -0.007 0.000 1.933 127 A HA -0.168 4.136 4.320 -0.028 0.000 0.218 127 A C 1.809 179.388 177.584 -0.009 0.000 1.175 127 A CA 1.828 53.859 52.037 -0.011 0.000 0.628 127 A CB -0.509 18.484 19.000 -0.012 0.000 0.814 127 A HN 0.463 nan 8.150 nan 0.000 0.444 128 D N 0.125 120.522 120.400 -0.006 0.000 2.097 128 D HA -0.058 4.566 4.640 -0.028 0.000 0.195 128 D C 2.264 178.562 176.300 -0.003 0.000 0.989 128 D CA 1.588 55.585 54.000 -0.005 0.000 0.827 128 D CB -0.485 40.313 40.800 -0.002 0.000 0.966 128 D HN 0.395 nan 8.370 nan 0.000 0.456 129 A N 0.925 123.746 122.820 0.001 0.000 1.978 129 A HA -0.086 4.218 4.320 -0.028 0.000 0.220 129 A C 2.262 179.848 177.584 0.004 0.000 1.170 129 A CA 2.172 54.211 52.037 0.004 0.000 0.636 129 A CB -0.523 18.483 19.000 0.008 0.000 0.810 129 A HN 0.248 nan 8.150 nan 0.000 0.448 130 A N 0.798 123.619 122.820 0.002 0.000 1.872 130 A HA -0.102 4.201 4.320 -0.028 0.000 0.214 130 A C 2.202 179.781 177.584 -0.007 0.000 1.187 130 A CA 1.622 53.660 52.037 0.002 0.000 0.614 130 A CB -0.452 18.546 19.000 -0.003 0.000 0.826 130 A HN 0.717 nan 8.150 nan 0.000 0.442 131 R N 0.418 120.910 120.500 -0.013 0.000 2.075 131 R HA -0.077 4.246 4.340 -0.028 0.000 0.232 131 R C 2.112 178.405 176.300 -0.012 0.000 1.126 131 R CA 2.031 58.121 56.100 -0.017 0.000 0.963 131 R CB -0.981 29.307 30.300 -0.021 0.000 0.858 131 R HN 0.456 nan 8.270 nan 0.000 0.435 132 S N 0.339 116.034 115.700 -0.008 0.000 2.442 132 S HA -0.050 4.403 4.470 -0.028 0.000 0.236 132 S C 1.285 175.882 174.600 -0.005 0.000 1.007 132 S CA 0.980 59.176 58.200 -0.006 0.000 0.965 132 S CB -0.405 62.793 63.200 -0.004 0.000 0.773 132 S HN 0.451 nan 8.310 nan 0.000 0.504 133 N N 1.119 119.817 118.700 -0.003 0.000 2.270 133 N HA 0.120 4.843 4.740 -0.028 0.000 0.198 133 N C 0.179 175.687 175.510 -0.003 0.000 1.117 133 N CA 0.185 53.233 53.050 -0.002 0.000 0.845 133 N CB 0.232 38.721 38.487 0.003 0.000 0.980 133 N HN 0.311 nan 8.380 nan 0.000 0.486 134 R N 0.570 121.067 120.500 -0.006 0.000 3.525 134 R HA -0.135 4.189 4.340 -0.028 0.000 0.276 134 R C -1.713 174.585 176.300 -0.002 0.000 1.116 134 R CA 0.194 56.289 56.100 -0.008 0.000 0.745 134 R CB -2.511 27.784 30.300 -0.008 0.000 1.185 134 R HN -0.067 nan 8.270 nan 0.000 0.454 135 V N 1.681 121.595 119.914 0.000 0.000 2.370 135 V HA 0.373 4.476 4.120 -0.028 0.000 0.279 135 V C 0.607 176.693 176.094 -0.013 0.000 1.029 135 V CA 0.029 62.337 62.300 0.014 0.000 0.870 135 V CB 1.817 33.660 31.823 0.033 0.000 0.984 135 V HN 0.351 nan 8.190 nan 0.000 0.451 136 T N 5.141 119.684 114.554 -0.018 0.000 2.780 136 T HA 0.403 4.736 4.350 -0.028 0.000 0.294 136 T C -0.166 174.451 174.700 -0.139 0.000 0.949 136 T CA -0.073 61.953 62.100 -0.123 0.000 1.074 136 T CB 1.302 70.090 68.868 -0.134 0.000 0.910 136 T HN 0.639 nan 8.240 nan 0.000 0.501 137 V N 3.633 123.407 119.914 -0.234 0.000 2.555 137 V HA 0.753 4.856 4.120 -0.028 0.000 0.302 137 V C -1.490 174.436 176.094 -0.281 0.000 1.038 137 V CA -0.999 61.229 62.300 -0.121 0.000 0.887 137 V CB 1.041 32.850 31.823 -0.024 0.000 0.991 137 V HN 0.756 nan 8.190 nan 0.000 0.434 138 F N 6.582 126.589 119.950 0.094 0.000 2.366 138 F HA 0.622 5.126 4.527 -0.038 0.000 0.366 138 F C -2.374 173.503 175.800 0.127 0.000 1.096 138 F CA -2.275 55.809 58.000 0.141 0.000 1.060 138 F CB 1.840 40.985 39.000 0.242 0.000 1.282 138 F HN 0.394 nan 8.300 nan 0.000 0.450 139 P HA 0.362 nan 4.420 nan 0.000 0.285 139 P C -0.517 176.802 177.300 0.031 0.000 1.259 139 P CA -0.220 62.922 63.100 0.070 0.000 0.794 139 P CB 1.317 33.016 31.700 -0.003 0.000 0.940 140 I N 2.397 122.933 120.570 -0.056 0.000 2.420 140 I HA 0.384 4.537 4.170 -0.028 0.000 0.282 140 I C 0.682 176.649 176.117 -0.251 0.000 1.019 140 I CA -0.547 60.658 61.300 -0.159 0.000 1.130 140 I CB 1.728 39.580 38.000 -0.247 0.000 1.262 140 I HN 0.343 nan 8.210 nan 0.000 0.454 141 G N 6.981 115.541 108.800 -0.400 0.000 2.372 141 G HA2 0.710 4.653 3.960 -0.028 0.000 0.283 141 G HA3 0.710 4.653 3.960 -0.028 0.000 0.283 141 G C -0.682 174.055 174.900 -0.273 0.000 1.177 141 G CA -0.282 44.375 45.100 -0.738 0.000 0.842 141 G HN 0.504 nan 8.290 nan 0.000 0.503 142 I N 1.718 122.276 120.570 -0.019 0.000 2.466 142 I HA 0.629 4.783 4.170 -0.028 0.000 0.289 142 I C 0.767 176.971 176.117 0.146 0.000 1.026 142 I CA 0.254 61.576 61.300 0.036 0.000 1.078 142 I CB 1.834 39.768 38.000 -0.109 0.000 1.249 142 I HN 1.013 nan 8.210 nan 0.000 0.429 143 G N 5.332 114.190 108.800 0.097 0.000 2.484 143 G HA2 -0.227 3.716 3.960 -0.028 0.000 0.225 143 G HA3 -0.227 3.716 3.960 -0.028 0.000 0.225 143 G C -0.346 174.551 174.900 -0.004 0.000 1.250 143 G CA 0.297 45.411 45.100 0.023 0.000 0.926 143 G HN 0.875 nan 8.290 nan 0.000 0.581 144 D N -1.623 118.739 120.400 -0.063 0.000 2.594 144 D HA 0.301 4.924 4.640 -0.028 0.000 0.256 144 D C 1.387 177.555 176.300 -0.220 0.000 1.393 144 D CA -0.118 53.748 54.000 -0.223 0.000 0.797 144 D CB 0.195 40.936 40.800 -0.099 0.000 1.110 144 D HN 0.541 nan 8.370 nan 0.000 0.495 145 R N -0.023 120.431 120.500 -0.076 0.000 2.334 145 R HA 0.160 4.484 4.340 -0.028 0.000 0.212 145 R C -0.114 176.192 176.300 0.009 0.000 0.897 145 R CA -0.221 55.890 56.100 0.017 0.000 1.056 145 R CB -0.054 30.357 30.300 0.186 0.000 1.046 145 R HN 0.328 nan 8.270 nan 0.000 0.513 146 Y N 0.135 120.501 120.300 0.110 0.000 2.314 146 Y HA 0.301 4.829 4.550 -0.038 0.000 0.334 146 Y C 0.058 175.993 175.900 0.058 0.000 1.266 146 Y CA -2.055 56.096 58.100 0.085 0.000 1.391 146 Y CB 0.294 38.800 38.460 0.078 0.000 1.306 146 Y HN -0.247 nan 8.280 nan 0.000 0.558 147 D N 1.359 121.928 120.400 0.282 0.000 2.347 147 D HA 0.301 4.924 4.640 -0.028 0.000 0.235 147 D C 0.755 177.227 176.300 0.287 0.000 1.149 147 D CA 0.105 54.215 54.000 0.184 0.000 0.850 147 D CB 1.480 42.347 40.800 0.112 0.000 1.061 147 D HN 0.830 nan 8.370 nan 0.000 0.487 148 A N 4.080 127.069 122.820 0.280 0.000 1.978 148 A HA -0.102 4.202 4.320 -0.028 0.000 0.220 148 A C 2.067 179.736 177.584 0.142 0.000 1.170 148 A CA 1.889 54.094 52.037 0.280 0.000 0.636 148 A CB -0.504 18.628 19.000 0.221 0.000 0.810 148 A HN 0.650 nan 8.150 nan 0.000 0.448 149 A N -1.038 121.843 122.820 0.102 0.000 1.969 149 A HA -0.175 4.128 4.320 -0.028 0.000 0.218 149 A C 2.102 179.719 177.584 0.054 0.000 1.169 149 A CA 1.564 53.639 52.037 0.064 0.000 0.635 149 A CB -0.438 18.590 19.000 0.048 0.000 0.810 149 A HN 0.659 nan 8.150 nan 0.000 0.445 150 Q N -0.517 119.324 119.800 0.068 0.000 2.079 150 Q HA -0.028 4.295 4.340 -0.028 0.000 0.200 150 Q C 2.043 178.060 176.000 0.028 0.000 0.974 150 Q CA 1.141 56.972 55.803 0.048 0.000 0.840 150 Q CB -0.241 28.534 28.738 0.062 0.000 0.898 150 Q HN 0.665 nan 8.270 nan 0.000 0.430 151 L N 0.152 121.393 121.223 0.031 0.000 2.046 151 L HA -0.209 4.114 4.340 -0.028 0.000 0.208 151 L C 2.632 179.498 176.870 -0.007 0.000 1.077 151 L CA 1.262 56.091 54.840 -0.018 0.000 0.747 151 L CB -0.495 41.516 42.059 -0.081 0.000 0.896 151 L HN 0.241 nan 8.230 nan 0.000 0.432 152 R N 0.794 121.302 120.500 0.014 0.000 2.081 152 R HA -0.197 4.127 4.340 -0.028 0.000 0.235 152 R C 2.392 178.692 176.300 0.001 0.000 1.131 152 R CA 1.827 57.934 56.100 0.011 0.000 0.960 152 R CB -0.256 30.058 30.300 0.024 0.000 0.856 152 R HN 0.458 nan 8.270 nan 0.000 0.436 153 I N -1.133 119.439 120.570 0.004 0.000 2.439 153 I HA -0.143 4.010 4.170 -0.028 0.000 0.251 153 I C 1.687 177.796 176.117 -0.013 0.000 1.139 153 I CA 1.335 62.633 61.300 -0.003 0.000 1.438 153 I CB -0.153 37.848 38.000 0.003 0.000 1.085 153 I HN 0.086 nan 8.210 nan 0.000 0.427 154 L N 1.251 122.465 121.223 -0.015 0.000 2.131 154 L HA -0.096 4.227 4.340 -0.028 0.000 0.210 154 L C 2.741 179.589 176.870 -0.036 0.000 1.092 154 L CA 1.201 56.028 54.840 -0.023 0.000 0.759 154 L CB -0.803 41.243 42.059 -0.022 0.000 0.903 154 L HN 0.440 nan 8.230 nan 0.000 0.435 155 A N -0.218 122.577 122.820 -0.042 0.000 2.239 155 A HA 0.264 4.567 4.320 -0.028 0.000 0.209 155 A C 1.614 179.151 177.584 -0.079 0.000 1.171 155 A CA 0.796 52.788 52.037 -0.075 0.000 0.768 155 A CB -0.728 18.234 19.000 -0.062 0.000 0.790 155 A HN 0.510 nan 8.150 nan 0.000 0.478 156 G N -0.272 108.498 108.800 -0.051 0.000 2.574 156 G HA2 -0.329 3.614 3.960 -0.028 0.000 0.286 156 G HA3 -0.329 3.614 3.960 -0.028 0.000 0.286 156 G C -0.748 174.129 174.900 -0.039 0.000 1.212 156 G CA 0.330 45.404 45.100 -0.043 0.000 0.979 156 G HN 0.296 nan 8.290 nan 0.000 0.557 157 P HA 0.015 nan 4.420 nan 0.000 0.216 157 P C 2.201 179.483 177.300 -0.031 0.000 1.150 157 P CA 3.134 66.216 63.100 -0.031 0.000 0.843 157 P CB -0.332 31.349 31.700 -0.032 0.000 0.787 158 A N -0.961 121.830 122.820 -0.049 0.000 1.972 158 A HA 0.201 4.504 4.320 -0.028 0.000 0.219 158 A C 1.683 179.252 177.584 -0.024 0.000 1.169 158 A CA 1.623 53.634 52.037 -0.044 0.000 0.635 158 A CB -1.562 17.387 19.000 -0.084 0.000 0.810 158 A HN 0.336 nan 8.150 nan 0.000 0.446 159 G N -0.276 108.508 108.800 -0.026 0.000 2.596 159 G HA2 -0.370 3.573 3.960 -0.028 0.000 0.295 159 G HA3 -0.370 3.573 3.960 -0.028 0.000 0.295 159 G C 0.453 175.354 174.900 0.002 0.000 1.240 159 G CA 0.434 45.529 45.100 -0.009 0.000 0.985 159 G HN 0.383 nan 8.290 nan 0.000 0.555 160 D N 0.773 121.183 120.400 0.017 0.000 2.378 160 D HA 0.015 4.638 4.640 -0.028 0.000 0.222 160 D C 2.507 178.835 176.300 0.047 0.000 0.980 160 D CA 1.148 55.167 54.000 0.032 0.000 0.907 160 D CB -0.098 40.724 40.800 0.036 0.000 0.899 160 D HN 0.259 nan 8.370 nan 0.000 0.527 161 S N 0.958 116.681 115.700 0.039 0.000 2.447 161 S HA -0.081 4.372 4.470 -0.028 0.000 0.233 161 S C 1.447 176.106 174.600 0.097 0.000 1.006 161 S CA 0.693 58.928 58.200 0.058 0.000 0.957 161 S CB 0.087 63.310 63.200 0.039 0.000 0.773 161 S HN 0.241 nan 8.310 nan 0.000 0.507 162 N N 0.392 119.136 118.700 0.072 0.000 2.205 162 N HA 0.187 4.910 4.740 -0.028 0.000 0.201 162 N C -0.478 175.154 175.510 0.204 0.000 1.128 162 N CA 0.072 53.199 53.050 0.128 0.000 0.867 162 N CB 0.553 38.952 38.487 -0.147 0.000 0.996 162 N HN 0.113 nan 8.380 nan 0.000 0.503 163 V N 1.220 121.208 119.914 0.124 0.000 2.509 163 V HA 0.333 4.437 4.120 -0.028 0.000 0.284 163 V C 0.102 176.257 176.094 0.101 0.000 1.047 163 V CA -0.581 61.775 62.300 0.093 0.000 0.952 163 V CB 1.970 33.811 31.823 0.031 0.000 0.988 163 V HN -0.228 nan 8.190 nan 0.000 0.469 164 V N 5.303 125.255 119.914 0.063 0.000 2.444 164 V HA 0.442 4.546 4.120 -0.028 0.000 0.294 164 V C -0.193 175.865 176.094 -0.059 0.000 1.022 164 V CA -0.921 61.392 62.300 0.021 0.000 0.850 164 V CB 1.800 33.621 31.823 -0.004 0.000 0.992 164 V HN 0.828 nan 8.190 nan 0.000 0.426 165 K N 4.694 125.079 120.400 -0.024 0.000 2.339 165 K HA 0.632 4.935 4.320 -0.028 0.000 0.264 165 K C -1.348 175.250 176.600 -0.003 0.000 0.986 165 K CA -0.648 55.636 56.287 -0.006 0.000 0.866 165 K CB 1.614 34.165 32.500 0.086 0.000 1.103 165 K HN 0.304 nan 8.250 nan 0.000 0.441 166 L N 3.753 124.961 121.223 -0.025 0.000 2.329 166 L HA 0.193 4.516 4.340 -0.028 0.000 0.279 166 L C 1.174 178.043 176.870 -0.003 0.000 1.014 166 L CA 0.015 54.827 54.840 -0.047 0.000 0.814 166 L CB 1.807 43.791 42.059 -0.126 0.000 1.257 166 L HN 0.609 nan 8.230 nan 0.000 0.424 167 Q N 2.890 122.681 119.800 -0.015 0.000 2.250 167 Q HA 0.099 4.422 4.340 -0.028 0.000 0.200 167 Q C -0.051 175.923 176.000 -0.043 0.000 0.941 167 Q CA 0.892 56.690 55.803 -0.009 0.000 0.872 167 Q CB 0.443 29.177 28.738 -0.006 0.000 0.965 167 Q HN 0.498 nan 8.270 nan 0.000 0.480 168 R N -0.287 120.165 120.500 -0.081 0.000 2.744 168 R HA 0.353 4.677 4.340 -0.028 0.000 0.279 168 R C 0.589 176.771 176.300 -0.195 0.000 0.977 168 R CA -0.541 55.483 56.100 -0.127 0.000 0.906 168 R CB 1.385 31.621 30.300 -0.108 0.000 1.197 168 R HN -0.028 nan 8.270 nan 0.000 0.463 169 I N 2.116 122.499 120.570 -0.312 0.000 2.361 169 I HA -0.204 3.950 4.170 -0.028 0.000 0.251 169 I C 1.199 177.139 176.117 -0.295 0.000 1.133 169 I CA 1.857 62.921 61.300 -0.392 0.000 1.413 169 I CB 0.081 37.621 38.000 -0.767 0.000 1.073 169 I HN 0.639 nan 8.210 nan 0.000 0.424 170 E N 0.350 120.401 120.200 -0.249 0.000 2.409 170 E HA -0.162 4.172 4.350 -0.028 0.000 0.198 170 E C 1.487 178.012 176.600 -0.124 0.000 1.024 170 E CA 0.961 57.260 56.400 -0.167 0.000 0.861 170 E CB -0.283 29.337 29.700 -0.132 0.000 0.788 170 E HN 0.524 nan 8.360 nan 0.000 0.521 171 D N -0.200 120.121 120.400 -0.132 0.000 2.347 171 D HA -0.045 4.579 4.640 -0.028 0.000 0.213 171 D C 1.661 177.889 176.300 -0.121 0.000 0.985 171 D CA 0.135 54.072 54.000 -0.105 0.000 0.879 171 D CB 0.128 40.870 40.800 -0.097 0.000 0.919 171 D HN 0.133 nan 8.370 nan 0.000 0.526 172 L N 2.085 123.206 121.223 -0.170 0.000 1.961 172 L HA -0.065 4.259 4.340 -0.028 0.000 0.210 172 L C -0.884 175.951 176.870 -0.057 0.000 1.072 172 L CA 2.069 56.769 54.840 -0.232 0.000 0.749 172 L CB -1.432 40.410 42.059 -0.362 0.000 0.889 172 L HN -0.044 nan 8.230 nan 0.000 0.432 173 P HA -0.149 nan 4.420 nan 0.000 0.218 173 P C 1.640 178.990 177.300 0.084 0.000 1.149 173 P CA 1.574 64.763 63.100 0.147 0.000 0.817 173 P CB -0.283 31.462 31.700 0.074 0.000 0.785 174 T N -1.038 113.528 114.554 0.019 0.000 2.977 174 T HA -0.064 4.269 4.350 -0.028 0.000 0.271 174 T C 1.647 176.357 174.700 0.017 0.000 1.105 174 T CA 0.579 62.683 62.100 0.007 0.000 1.116 174 T CB -0.794 68.065 68.868 -0.015 0.000 0.878 174 T HN -0.003 nan 8.240 nan 0.000 0.509 175 M N 0.556 120.168 119.600 0.021 0.000 2.476 175 M HA 0.015 4.478 4.480 -0.028 0.000 0.262 175 M C 1.779 178.126 176.300 0.079 0.000 1.079 175 M CA 1.127 56.437 55.300 0.016 0.000 1.104 175 M CB 0.161 32.719 32.600 -0.071 0.000 1.409 175 M HN 0.276 nan 8.290 nan 0.000 0.467 176 V N -3.995 115.987 119.914 0.114 0.000 3.635 176 V HA 0.114 4.218 4.120 -0.028 0.000 0.266 176 V C 1.810 177.927 176.094 0.038 0.000 1.316 176 V CA 0.881 63.248 62.300 0.111 0.000 1.060 176 V CB -0.787 31.122 31.823 0.144 0.000 0.820 176 V HN 0.497 nan 8.190 nan 0.000 0.447 177 T N -1.558 113.014 114.554 0.031 0.000 2.976 177 T HA 0.170 4.503 4.350 -0.028 0.000 0.257 177 T C 1.273 175.974 174.700 0.001 0.000 1.051 177 T CA 0.718 62.821 62.100 0.005 0.000 1.141 177 T CB -0.287 68.584 68.868 0.004 0.000 0.881 177 T HN 0.302 nan 8.240 nan 0.000 0.461 178 L N 2.420 123.650 121.223 0.011 0.000 2.939 178 L HA 0.578 4.901 4.340 -0.028 0.000 0.239 178 L C 0.835 177.714 176.870 0.014 0.000 1.325 178 L CA 0.409 55.254 54.840 0.009 0.000 1.170 178 L CB -0.885 41.180 42.059 0.009 0.000 1.538 178 L HN 0.745 nan 8.230 nan 0.000 0.452 179 G N -0.226 108.577 108.800 0.005 0.000 2.402 179 G HA2 -0.156 3.787 3.960 -0.028 0.000 0.666 179 G HA3 -0.156 3.787 3.960 -0.028 0.000 0.666 179 G C -0.314 174.577 174.900 -0.016 0.000 1.402 179 G CA -0.864 44.237 45.100 0.002 0.000 0.920 179 G HN 0.197 nan 8.290 nan 0.000 0.651 180 N N 0.664 119.318 118.700 -0.077 0.000 2.597 180 N HA 0.321 5.045 4.740 -0.028 0.000 0.269 180 N C 1.629 177.022 175.510 -0.196 0.000 1.204 180 N CA 0.433 53.372 53.050 -0.184 0.000 0.947 180 N CB 0.894 39.184 38.487 -0.328 0.000 1.258 180 N HN 0.406 nan 8.380 nan 0.000 0.508 181 S N -0.062 115.662 115.700 0.040 0.000 2.357 181 S HA -0.064 4.389 4.470 -0.028 0.000 0.221 181 S C 1.398 176.121 174.600 0.205 0.000 1.031 181 S CA 0.398 58.712 58.200 0.191 0.000 0.982 181 S CB -0.279 63.025 63.200 0.173 0.000 0.853 181 S HN 0.457 nan 8.310 nan 0.000 0.458 182 F N 2.636 122.603 119.950 0.029 0.000 2.075 182 F HA -0.034 4.487 4.527 -0.009 0.000 0.297 182 F C 1.684 177.464 175.800 -0.032 0.000 1.113 182 F CA 1.009 59.017 58.000 0.012 0.000 1.218 182 F CB -0.702 38.338 39.000 0.065 0.000 0.984 182 F HN 0.039 nan 8.300 nan 0.000 0.472 183 L N -0.478 120.716 121.223 -0.050 0.000 2.261 183 L HA -0.243 4.080 4.340 -0.028 0.000 0.216 183 L C 2.334 179.103 176.870 -0.170 0.000 1.114 183 L CA 1.709 56.428 54.840 -0.202 0.000 0.777 183 L CB -1.271 40.636 42.059 -0.254 0.000 0.910 183 L HN 0.234 nan 8.230 nan 0.000 0.440 184 H N -0.472 118.524 119.070 -0.122 0.000 2.321 184 H HA -0.181 4.358 4.556 -0.029 0.000 0.300 184 H C 2.267 177.526 175.328 -0.114 0.000 1.087 184 H CA 1.332 57.328 56.048 -0.088 0.000 1.319 184 H CB 0.184 29.923 29.762 -0.039 0.000 1.379 184 H HN 0.189 nan 8.280 nan 0.000 0.501 185 K N 0.519 120.901 120.400 -0.030 0.000 2.280 185 K HA -0.103 4.200 4.320 -0.028 0.000 0.202 185 K C 1.828 178.312 176.600 -0.193 0.000 1.047 185 K CA 0.564 56.787 56.287 -0.107 0.000 0.942 185 K CB 0.090 32.486 32.500 -0.173 0.000 0.739 185 K HN 0.261 nan 8.250 nan 0.000 0.457 186 L N -0.066 120.957 121.223 -0.333 0.000 2.095 186 L HA -0.040 4.284 4.340 -0.028 0.000 0.204 186 L C 0.850 177.701 176.870 -0.032 0.000 1.080 186 L CA 0.410 55.101 54.840 -0.249 0.000 0.759 186 L CB 0.196 42.077 42.059 -0.296 0.000 0.914 186 L HN 0.380 nan 8.230 nan 0.000 0.439 187 c N 0.000 118.584 118.600 -0.027 0.000 2.653 187 c HA 0.000 4.553 4.570 -0.028 0.000 0.325 187 c CA 0.000 56.334 56.329 0.009 0.000 1.963 187 c CB 0.000 42.509 42.510 -0.001 0.000 2.134 187 c HN 0.000 nan 8.230 nan 0.000 0.568