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 1yx2_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKRTPLFDLY KEYGGKTIDF GGWELPVQFS SIKKEHEAVR TAAGLFDVSH DATA SEQUENCE XGEVEVSGND SLSFLQRLXT NDVSALTPGR AQYTAXCYPD GGTVDDLLIY DATA SEQUENCE QKGENRYLLV INASNIDKDL AWXKEHAAGD VQIDNQSDQI ALLAVQGPKA DATA SEQUENCE EAILKNLTDA DVSALKPFAF IDEADISGRK ALISRTGYTG EDGYEIYCRS DATA SEQUENCE DDAXHIWKKI IDAGDAYGLI PCGLGARDTL RFEANIPLYG QELTRDITPI DATA SEQUENCE EAGIGFAVKH KKESDFFGKS VLSEQKENGA KRKLVGLEXI EKGIPRHGYE DATA SEQUENCE VFQNGKSVGK VTTGTQSPTL GKNVGLALID SETSEIGTVV DVEIRKKLVK DATA SEQUENCE AKVVKTPF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.692 176.870 -0.297 0.000 1.165 2 L CA 0.000 54.725 54.840 -0.192 0.000 0.813 2 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 3 K N 0.802 120.959 120.400 -0.405 0.000 2.205 3 K HA 0.591 4.909 4.320 -0.003 0.000 0.279 3 K C -1.061 175.263 176.600 -0.460 0.000 1.027 3 K CA -0.150 55.699 56.287 -0.730 0.000 0.932 3 K CB 0.968 32.560 32.500 -1.513 0.000 1.032 3 K HN 0.371 nan 8.250 nan 0.000 0.466 4 R N 1.245 121.533 120.500 -0.353 0.000 2.621 4 R HA 0.246 4.584 4.340 -0.003 0.000 0.284 4 R C -0.741 175.775 176.300 0.359 0.000 0.998 4 R CA -0.822 55.293 56.100 0.026 0.000 0.895 4 R CB 1.901 32.020 30.300 -0.302 0.000 1.195 4 R HN 0.821 nan 8.270 nan 0.000 0.450 5 T N -0.843 114.018 114.554 0.512 0.000 2.828 5 T HA 0.199 4.547 4.350 -0.003 0.000 0.290 5 T C -1.706 173.112 174.700 0.197 0.000 1.019 5 T CA -1.407 60.931 62.100 0.397 0.000 1.031 5 T CB 0.908 69.958 68.868 0.303 0.000 1.001 5 T HN 0.258 nan 8.240 nan 0.000 0.531 6 P HA 0.035 nan 4.420 nan 0.000 0.225 6 P C 1.255 178.550 177.300 -0.009 0.000 1.148 6 P CA 0.377 63.519 63.100 0.070 0.000 0.779 6 P CB -0.011 31.733 31.700 0.072 0.000 0.780 7 L N -2.542 118.642 121.223 -0.067 0.000 2.418 7 L HA 0.009 4.347 4.340 -0.003 0.000 0.218 7 L C 2.031 178.564 176.870 -0.561 0.000 1.125 7 L CA 0.924 55.589 54.840 -0.291 0.000 0.835 7 L CB -1.683 40.178 42.059 -0.330 0.000 0.953 7 L HN 0.024 nan 8.230 nan 0.000 0.454 8 F N 2.364 121.933 119.950 -0.635 0.000 2.063 8 F HA -0.345 4.180 4.527 -0.003 0.000 0.297 8 F C 1.933 177.327 175.800 -0.677 0.000 1.099 8 F CA 2.086 59.540 58.000 -0.911 0.000 1.220 8 F CB -0.080 38.712 39.000 -0.346 0.000 0.972 8 F HN 0.192 nan 8.300 nan 0.000 0.487 9 D N 0.260 120.425 120.400 -0.392 0.000 2.403 9 D HA -0.096 4.542 4.640 -0.003 0.000 0.227 9 D C 1.786 177.889 176.300 -0.328 0.000 0.995 9 D CA 0.604 54.405 54.000 -0.332 0.000 0.928 9 D CB -0.122 40.636 40.800 -0.071 0.000 0.887 9 D HN 0.284 nan 8.370 nan 0.000 0.529 10 L N -1.060 119.919 121.223 -0.408 0.000 2.590 10 L HA 0.124 4.462 4.340 -0.003 0.000 0.227 10 L C 1.546 178.442 176.870 0.043 0.000 1.099 10 L CA 0.290 55.020 54.840 -0.183 0.000 0.872 10 L CB -0.201 41.675 42.059 -0.305 0.000 1.088 10 L HN 0.080 nan 8.230 nan 0.000 0.479 11 Y N -0.284 119.917 120.300 -0.165 0.000 2.128 11 Y HA -0.334 4.214 4.550 -0.003 0.000 0.284 11 Y C 2.595 178.516 175.900 0.035 0.000 1.154 11 Y CA 1.111 59.196 58.100 -0.024 0.000 1.149 11 Y CB -0.070 38.245 38.460 -0.242 0.000 0.976 11 Y HN 0.110 nan 8.280 nan 0.000 0.505 12 K N 0.805 121.238 120.400 0.054 0.000 2.032 12 K HA -0.248 4.070 4.320 -0.003 0.000 0.209 12 K C 1.747 178.365 176.600 0.030 0.000 1.048 12 K CA 1.991 58.286 56.287 0.013 0.000 0.927 12 K CB -0.163 32.305 32.500 -0.054 0.000 0.712 12 K HN 0.413 nan 8.250 nan 0.000 0.441 13 E N -0.664 119.524 120.200 -0.021 0.000 2.086 13 E HA -0.231 4.117 4.350 -0.003 0.000 0.200 13 E C 1.596 178.077 176.600 -0.199 0.000 1.012 13 E CA 1.834 58.126 56.400 -0.179 0.000 0.812 13 E CB -0.191 29.285 29.700 -0.375 0.000 0.743 13 E HN 0.464 nan 8.360 nan 0.000 0.453 14 Y N -0.795 119.627 120.300 0.203 0.000 2.466 14 Y HA 0.253 4.801 4.550 -0.003 0.000 0.272 14 Y C 1.332 177.460 175.900 0.380 0.000 1.169 14 Y CA 0.279 58.542 58.100 0.272 0.000 1.285 14 Y CB 0.889 39.526 38.460 0.296 0.000 1.078 14 Y HN 0.112 nan 8.280 nan 0.000 0.523 15 G N 0.397 109.402 108.800 0.343 0.000 2.171 15 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.238 15 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.238 15 G C 0.524 175.469 174.900 0.075 0.000 1.039 15 G CA -0.108 45.109 45.100 0.196 0.000 0.759 15 G HN 0.707 nan 8.290 nan 0.000 0.501 16 G N 0.070 108.835 108.800 -0.058 0.000 2.367 16 G HA2 0.448 4.406 3.960 -0.003 0.000 0.280 16 G HA3 0.448 4.406 3.960 -0.003 0.000 0.280 16 G C 0.224 174.866 174.900 -0.431 0.000 1.175 16 G CA -0.197 44.454 45.100 -0.748 0.000 1.001 16 G HN 0.441 nan 8.290 nan 0.000 0.437 17 K N 2.613 122.772 120.400 -0.401 0.000 2.292 17 K HA 0.228 4.546 4.320 -0.003 0.000 0.290 17 K C 0.511 176.972 176.600 -0.233 0.000 1.083 17 K CA 0.006 56.161 56.287 -0.221 0.000 0.918 17 K CB 0.580 32.992 32.500 -0.146 0.000 1.089 17 K HN 0.392 nan 8.250 nan 0.000 0.473 18 T N 3.478 117.954 114.554 -0.129 0.000 2.889 18 T HA 0.399 4.747 4.350 -0.003 0.000 0.291 18 T C -0.312 174.392 174.700 0.006 0.000 0.995 18 T CA -0.246 61.820 62.100 -0.056 0.000 1.092 18 T CB 0.505 69.439 68.868 0.109 0.000 0.954 18 T HN 0.269 nan 8.240 nan 0.000 0.506 19 I N 2.076 122.665 120.570 0.032 0.000 2.647 19 I HA 0.249 4.417 4.170 -0.003 0.000 0.295 19 I C -0.292 175.911 176.117 0.142 0.000 1.078 19 I CA -0.722 60.625 61.300 0.079 0.000 1.048 19 I CB 2.169 40.214 38.000 0.073 0.000 1.239 19 I HN 0.471 nan 8.210 nan 0.000 0.421 20 D N 5.212 125.690 120.400 0.130 0.000 2.545 20 D HA -0.031 4.607 4.640 -0.003 0.000 0.227 20 D C -0.481 175.925 176.300 0.177 0.000 1.150 20 D CA 0.085 54.166 54.000 0.135 0.000 1.046 20 D CB -0.408 40.437 40.800 0.074 0.000 1.098 20 D HN 0.214 nan 8.370 nan 0.000 0.502 21 F N 2.492 122.485 119.950 0.072 0.000 2.651 21 F HA 0.339 4.863 4.527 -0.003 0.000 0.347 21 F C 1.357 177.227 175.800 0.117 0.000 1.284 21 F CA 0.072 58.110 58.000 0.063 0.000 1.175 21 F CB -0.264 38.742 39.000 0.011 0.000 1.542 21 F HN 0.395 nan 8.300 nan 0.000 0.661 22 G N 3.151 111.869 108.800 -0.137 0.000 2.298 22 G HA2 0.035 3.993 3.960 -0.003 0.000 0.287 22 G HA3 0.035 3.993 3.960 -0.003 0.000 0.287 22 G C 1.033 175.973 174.900 0.066 0.000 1.075 22 G CA 0.330 45.369 45.100 -0.102 0.000 0.960 22 G HN 1.890 nan 8.290 nan 0.000 0.502 23 G N -1.760 107.069 108.800 0.048 0.000 2.358 23 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.224 23 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.224 23 G C 0.547 175.416 174.900 -0.052 0.000 1.073 23 G CA 0.468 45.554 45.100 -0.023 0.000 0.635 23 G HN 1.232 nan 8.290 nan 0.000 0.509 24 W N 3.245 124.575 121.300 0.051 0.000 2.311 24 W HA 0.553 5.211 4.660 -0.003 0.000 0.310 24 W C 0.745 177.326 176.519 0.103 0.000 1.274 24 W CA -0.083 57.312 57.345 0.082 0.000 1.215 24 W CB 0.609 30.144 29.460 0.125 0.000 1.227 24 W HN 0.446 nan 8.180 nan 0.000 0.523 25 E N 3.956 124.322 120.200 0.277 0.000 2.044 25 E HA 0.496 4.844 4.350 -0.003 0.000 0.282 25 E C -0.934 175.884 176.600 0.364 0.000 1.031 25 E CA -0.352 56.203 56.400 0.260 0.000 0.824 25 E CB 0.526 30.330 29.700 0.173 0.000 1.076 25 E HN 0.432 nan 8.360 nan 0.000 0.395 26 L N 3.424 124.785 121.223 0.231 0.000 2.333 26 L HA 0.547 4.885 4.340 -0.003 0.000 0.263 26 L C -2.455 174.326 176.870 -0.147 0.000 1.014 26 L CA -3.162 51.731 54.840 0.088 0.000 0.820 26 L CB 2.220 44.259 42.059 -0.034 0.000 1.352 26 L HN 0.431 nan 8.230 nan 0.000 0.421 27 P HA 0.059 nan 4.420 nan 0.000 0.276 27 P C 0.649 177.760 177.300 -0.315 0.000 1.235 27 P CA -0.412 62.364 63.100 -0.540 0.000 0.772 27 P CB 1.044 32.124 31.700 -1.032 0.000 0.871 28 V N 1.004 120.774 119.914 -0.240 0.000 2.951 28 V HA -0.007 4.111 4.120 -0.003 0.000 0.255 28 V C 0.660 176.682 176.094 -0.121 0.000 1.088 28 V CA 1.097 63.312 62.300 -0.140 0.000 1.109 28 V CB -1.458 30.318 31.823 -0.078 0.000 0.724 28 V HN 0.672 nan 8.190 nan 0.000 0.471 29 Q N -2.498 117.175 119.800 -0.211 0.000 2.687 29 Q HA 0.482 4.820 4.340 -0.003 0.000 0.295 29 Q C -0.756 175.061 176.000 -0.305 0.000 0.920 29 Q CA -0.754 54.969 55.803 -0.134 0.000 0.766 29 Q CB 1.045 29.753 28.738 -0.049 0.000 1.467 29 Q HN 0.014 nan 8.270 nan 0.000 0.415 30 F N -0.297 119.623 119.950 -0.050 0.000 2.747 30 F HA 0.206 4.731 4.527 -0.004 0.000 0.305 30 F C 1.501 177.302 175.800 0.002 0.000 1.065 30 F CA 0.963 58.954 58.000 -0.014 0.000 1.230 30 F CB 1.495 40.498 39.000 0.006 0.000 1.027 30 F HN 0.779 nan 8.300 nan 0.000 0.607 31 S N -2.598 113.196 115.700 0.156 0.000 3.916 31 S HA 0.310 4.778 4.470 -0.003 0.000 0.231 31 S C 0.309 174.938 174.600 0.049 0.000 1.161 31 S CA 0.312 58.566 58.200 0.090 0.000 0.938 31 S CB 0.993 64.245 63.200 0.087 0.000 1.170 31 S HN 0.013 nan 8.310 nan 0.000 0.508 32 S N -0.299 115.429 115.700 0.048 0.000 2.582 32 S HA 0.486 4.954 4.470 -0.003 0.000 0.287 32 S C 0.316 174.937 174.600 0.035 0.000 1.146 32 S CA -0.707 57.512 58.200 0.031 0.000 0.941 32 S CB 0.391 63.607 63.200 0.026 0.000 1.115 32 S HN 0.349 nan 8.310 nan 0.000 0.458 33 I N 4.086 124.672 120.570 0.026 0.000 2.143 33 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 33 I C 2.467 178.615 176.117 0.053 0.000 1.068 33 I CA 1.584 62.904 61.300 0.035 0.000 1.326 33 I CB -0.197 37.810 38.000 0.010 0.000 1.028 33 I HN 0.691 nan 8.210 nan 0.000 0.412 34 K N 0.670 121.090 120.400 0.034 0.000 2.097 34 K HA -0.153 4.165 4.320 -0.003 0.000 0.205 34 K C 2.099 178.747 176.600 0.081 0.000 1.050 34 K CA 1.213 57.527 56.287 0.045 0.000 0.938 34 K CB -0.105 32.405 32.500 0.018 0.000 0.718 34 K HN 0.392 nan 8.250 nan 0.000 0.442 35 K N 0.988 121.421 120.400 0.055 0.000 2.062 35 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 35 K C 2.041 178.663 176.600 0.036 0.000 1.051 35 K CA 1.069 57.382 56.287 0.042 0.000 0.941 35 K CB -0.002 32.514 32.500 0.027 0.000 0.719 35 K HN 0.196 nan 8.250 nan 0.000 0.440 36 E N 0.358 120.581 120.200 0.039 0.000 2.031 36 E HA -0.248 4.100 4.350 -0.003 0.000 0.193 36 E C 2.070 178.699 176.600 0.048 0.000 0.994 36 E CA 1.483 57.888 56.400 0.009 0.000 0.800 36 E CB -0.218 29.482 29.700 0.001 0.000 0.752 36 E HN 0.386 nan 8.360 nan 0.000 0.447 37 H N 0.870 119.950 119.070 0.017 0.000 2.319 37 H HA -0.154 4.400 4.556 -0.004 0.000 0.297 37 H C 1.924 177.257 175.328 0.008 0.000 1.097 37 H CA 1.994 58.056 56.048 0.022 0.000 1.285 37 H CB 0.138 29.902 29.762 0.004 0.000 1.368 37 H HN -0.023 nan 8.280 nan 0.000 0.495 38 E N 0.194 120.416 120.200 0.037 0.000 2.110 38 E HA -0.099 4.249 4.350 -0.003 0.000 0.193 38 E C 2.278 178.837 176.600 -0.068 0.000 0.988 38 E CA 1.099 57.489 56.400 -0.018 0.000 0.804 38 E CB -0.548 29.186 29.700 0.057 0.000 0.745 38 E HN 0.618 nan 8.360 nan 0.000 0.458 39 A N 0.305 123.094 122.820 -0.051 0.000 1.841 39 A HA -0.162 4.156 4.320 -0.003 0.000 0.214 39 A C 2.451 179.994 177.584 -0.068 0.000 1.195 39 A CA 2.056 54.060 52.037 -0.055 0.000 0.611 39 A CB -1.120 17.843 19.000 -0.061 0.000 0.835 39 A HN 0.232 nan 8.150 nan 0.000 0.443 40 V N -2.361 117.511 119.914 -0.070 0.000 2.546 40 V HA -0.230 3.888 4.120 -0.003 0.000 0.254 40 V C 2.206 178.235 176.094 -0.107 0.000 1.076 40 V CA 2.166 64.436 62.300 -0.051 0.000 1.087 40 V CB -1.009 30.837 31.823 0.038 0.000 0.674 40 V HN 0.452 nan 8.190 nan 0.000 0.470 41 R N 0.608 121.000 120.500 -0.180 0.000 2.119 41 R HA 0.021 4.359 4.340 -0.003 0.000 0.222 41 R C 2.052 178.299 176.300 -0.090 0.000 1.088 41 R CA 1.813 57.806 56.100 -0.178 0.000 0.984 41 R CB -0.262 29.872 30.300 -0.277 0.000 0.884 41 R HN 0.740 nan 8.270 nan 0.000 0.447 42 T N -2.060 112.455 114.554 -0.065 0.000 2.964 42 T HA 0.359 4.707 4.350 -0.003 0.000 0.250 42 T C 0.936 175.630 174.700 -0.011 0.000 0.982 42 T CA 0.274 62.357 62.100 -0.029 0.000 0.959 42 T CB 0.745 69.603 68.868 -0.017 0.000 1.141 42 T HN 0.169 nan 8.240 nan 0.000 0.494 43 A N 1.783 124.593 122.820 -0.016 0.000 3.245 43 A HA 0.982 5.300 4.320 -0.003 0.000 0.202 43 A C 0.202 177.776 177.584 -0.017 0.000 1.796 43 A CA 0.168 52.208 52.037 0.004 0.000 1.861 43 A CB -0.263 18.741 19.000 0.007 0.000 1.445 43 A HN 0.556 nan 8.150 nan 0.000 0.438 44 A N -2.430 120.371 122.820 -0.031 0.000 2.552 44 A HA 0.773 5.091 4.320 -0.003 0.000 0.288 44 A C -0.199 177.344 177.584 -0.069 0.000 1.193 44 A CA -0.172 51.837 52.037 -0.047 0.000 0.713 44 A CB 0.960 19.921 19.000 -0.066 0.000 1.305 44 A HN 2.022 nan 8.150 nan 0.000 0.424 45 G N -1.073 107.693 108.800 -0.057 0.000 2.696 45 G HA2 0.606 4.564 3.960 -0.003 0.000 0.295 45 G HA3 0.606 4.564 3.960 -0.003 0.000 0.295 45 G C -2.116 172.690 174.900 -0.156 0.000 1.398 45 G CA -0.455 44.562 45.100 -0.139 0.000 0.920 45 G HN 1.112 nan 8.290 nan 0.000 0.492 46 L N 1.074 122.047 121.223 -0.417 0.000 2.298 46 L HA 0.818 5.156 4.340 -0.003 0.000 0.284 46 L C -1.569 175.007 176.870 -0.490 0.000 1.013 46 L CA -1.314 53.246 54.840 -0.467 0.000 0.824 46 L CB 0.451 42.031 42.059 -0.798 0.000 1.221 46 L HN 0.317 nan 8.230 nan 0.000 0.418 47 F N 2.770 122.656 119.950 -0.107 0.000 2.482 47 F HA 0.375 4.900 4.527 -0.003 0.000 0.331 47 F C 0.180 176.096 175.800 0.193 0.000 1.115 47 F CA -0.928 57.115 58.000 0.071 0.000 0.955 47 F CB 1.446 40.484 39.000 0.063 0.000 1.136 47 F HN 0.425 nan 8.300 nan 0.000 0.452 48 D N 1.840 122.578 120.400 0.564 0.000 2.348 48 D HA 0.262 4.900 4.640 -0.003 0.000 0.253 48 D C -0.195 176.319 176.300 0.357 0.000 1.161 48 D CA 0.374 54.675 54.000 0.503 0.000 0.876 48 D CB 1.640 42.758 40.800 0.531 0.000 1.160 48 D HN 0.397 nan 8.370 nan 0.000 0.459 49 V N 2.869 122.899 119.914 0.195 0.000 3.047 49 V HA 0.136 4.254 4.120 -0.003 0.000 0.374 49 V C 0.550 176.494 176.094 -0.250 0.000 1.399 49 V CA -0.089 62.208 62.300 -0.006 0.000 1.251 49 V CB 0.017 31.791 31.823 -0.082 0.000 1.228 49 V HN 0.512 nan 8.190 nan 0.000 0.589 50 S N 1.078 116.743 115.700 -0.059 0.000 2.603 50 S HA 0.085 4.554 4.470 -0.003 0.000 0.220 50 S C 0.992 175.409 174.600 -0.304 0.000 0.967 50 S CA 0.253 58.381 58.200 -0.119 0.000 0.920 50 S CB -0.443 62.772 63.200 0.025 0.000 0.773 50 S HN 0.954 nan 8.310 nan 0.000 0.529 54 E N 0.233 120.459 120.200 0.043 0.000 2.278 54 E HA 0.574 4.922 4.350 -0.003 0.000 0.272 54 E C -1.479 175.143 176.600 0.037 0.000 0.890 54 E CA -0.938 55.482 56.400 0.034 0.000 0.770 54 E CB 2.434 32.146 29.700 0.019 0.000 1.212 54 E HN 0.449 nan 8.360 nan 0.000 0.415 55 V N 1.915 121.855 119.914 0.043 0.000 2.577 55 V HA 0.269 4.387 4.120 -0.003 0.000 0.303 55 V C -0.091 176.043 176.094 0.066 0.000 1.042 55 V CA -0.810 61.525 62.300 0.058 0.000 0.872 55 V CB 1.827 33.695 31.823 0.075 0.000 0.998 55 V HN 0.723 nan 8.190 nan 0.000 0.423 56 E N 3.371 123.607 120.200 0.059 0.000 2.259 56 E HA 0.550 4.898 4.350 -0.003 0.000 0.281 56 E C -1.444 175.216 176.600 0.100 0.000 1.027 56 E CA -0.359 56.083 56.400 0.071 0.000 0.838 56 E CB 1.680 31.404 29.700 0.041 0.000 1.066 56 E HN 0.491 nan 8.360 nan 0.000 0.401 57 V N 4.705 124.714 119.914 0.157 0.000 2.376 57 V HA 0.313 4.431 4.120 -0.003 0.000 0.287 57 V C -0.305 175.919 176.094 0.216 0.000 1.015 57 V CA -0.433 61.979 62.300 0.186 0.000 0.834 57 V CB 1.145 33.128 31.823 0.267 0.000 1.001 57 V HN 0.767 nan 8.190 nan 0.000 0.428 58 S N 2.935 118.708 115.700 0.122 0.000 2.704 58 S HA 1.036 5.504 4.470 -0.003 0.000 0.296 58 S C -0.187 174.448 174.600 0.058 0.000 1.138 58 S CA -0.349 57.913 58.200 0.103 0.000 0.875 58 S CB 2.255 65.486 63.200 0.053 0.000 1.151 58 S HN 2.088 nan 8.310 nan 0.000 0.500 59 G N 0.800 109.632 108.800 0.053 0.000 2.525 59 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.685 59 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.685 59 G C -0.134 174.799 174.900 0.055 0.000 1.285 59 G CA -0.551 44.566 45.100 0.029 0.000 0.849 59 G HN 0.583 nan 8.290 nan 0.000 0.653 60 N N 0.053 118.775 118.700 0.037 0.000 2.258 60 N HA -0.088 4.651 4.740 -0.003 0.000 0.187 60 N C 1.035 176.583 175.510 0.064 0.000 1.012 60 N CA 1.674 54.752 53.050 0.046 0.000 0.870 60 N CB 0.084 38.588 38.487 0.028 0.000 0.977 60 N HN 0.620 nan 8.380 nan 0.000 0.434 61 D N -0.772 119.663 120.400 0.058 0.000 2.368 61 D HA 0.162 4.800 4.640 -0.003 0.000 0.218 61 D C 1.022 177.398 176.300 0.127 0.000 1.112 61 D CA 0.026 54.070 54.000 0.075 0.000 0.834 61 D CB 0.286 41.115 40.800 0.048 0.000 0.953 61 D HN 0.018 nan 8.370 nan 0.000 0.505 62 S N 1.050 116.841 115.700 0.152 0.000 2.382 62 S HA -0.133 4.335 4.470 -0.003 0.000 0.228 62 S C 1.867 176.572 174.600 0.175 0.000 1.027 62 S CA 0.399 58.739 58.200 0.232 0.000 0.991 62 S CB 0.010 63.379 63.200 0.281 0.000 0.823 62 S HN 0.224 nan 8.310 nan 0.000 0.469 63 L N 1.866 123.172 121.223 0.137 0.000 2.012 63 L HA -0.053 4.285 4.340 -0.003 0.000 0.210 63 L C 2.185 179.055 176.870 -0.001 0.000 1.073 63 L CA 1.779 56.627 54.840 0.013 0.000 0.748 63 L CB -1.088 41.035 42.059 0.108 0.000 0.891 63 L HN 0.132 nan 8.230 nan 0.000 0.431 64 S N -0.786 114.949 115.700 0.059 0.000 2.368 64 S HA -0.201 4.267 4.470 -0.003 0.000 0.225 64 S C 1.821 176.459 174.600 0.065 0.000 1.030 64 S CA 1.539 59.768 58.200 0.048 0.000 0.999 64 S CB -0.676 62.562 63.200 0.063 0.000 0.844 64 S HN 0.613 nan 8.310 nan 0.000 0.459 65 F N 2.096 122.028 119.950 -0.029 0.000 2.095 65 F HA -0.108 4.417 4.527 -0.003 0.000 0.298 65 F C 1.774 177.549 175.800 -0.040 0.000 1.104 65 F CA 1.360 59.347 58.000 -0.020 0.000 1.232 65 F CB -0.215 38.781 39.000 -0.007 0.000 0.987 65 F HN 0.092 nan 8.300 nan 0.000 0.475 66 L N 0.001 121.081 121.223 -0.237 0.000 2.156 66 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 66 L C 2.496 179.190 176.870 -0.295 0.000 1.095 66 L CA 0.679 55.287 54.840 -0.386 0.000 0.770 66 L CB -0.671 41.166 42.059 -0.369 0.000 0.914 66 L HN 0.219 nan 8.230 nan 0.000 0.439 67 Q N -0.043 119.638 119.800 -0.197 0.000 2.230 67 Q HA -0.132 4.206 4.340 -0.003 0.000 0.202 67 Q C 2.270 178.205 176.000 -0.107 0.000 0.963 67 Q CA 1.174 56.888 55.803 -0.148 0.000 0.866 67 Q CB -0.014 28.671 28.738 -0.089 0.000 0.931 67 Q HN 0.496 nan 8.270 nan 0.000 0.452 68 R N -0.619 119.806 120.500 -0.125 0.000 2.119 68 R HA 0.058 4.396 4.340 -0.003 0.000 0.222 68 R C 1.004 177.267 176.300 -0.061 0.000 1.088 68 R CA 0.318 56.338 56.100 -0.134 0.000 0.984 68 R CB 0.246 30.432 30.300 -0.189 0.000 0.884 68 R HN 0.092 nan 8.270 nan 0.000 0.447 72 N N 1.173 119.604 118.700 -0.448 0.000 2.493 72 N HA 0.393 5.131 4.740 -0.003 0.000 0.275 72 N C -1.230 174.097 175.510 -0.305 0.000 1.186 72 N CA -0.427 52.432 53.050 -0.319 0.000 0.978 72 N CB 1.040 39.386 38.487 -0.236 0.000 1.184 72 N HN 0.192 nan 8.380 nan 0.000 0.487 73 D N 2.080 122.354 120.400 -0.210 0.000 2.422 73 D HA -0.009 4.629 4.640 -0.003 0.000 0.227 73 D C 0.795 177.018 176.300 -0.128 0.000 1.190 73 D CA -0.196 53.707 54.000 -0.162 0.000 0.905 73 D CB 0.668 41.404 40.800 -0.107 0.000 1.034 73 D HN 0.304 nan 8.370 nan 0.000 0.507 74 V N 3.086 122.913 119.914 -0.144 0.000 3.444 74 V HA -0.104 4.014 4.120 -0.003 0.000 0.271 74 V C 1.471 177.540 176.094 -0.041 0.000 1.188 74 V CA 1.412 63.643 62.300 -0.114 0.000 1.168 74 V CB -0.357 31.349 31.823 -0.195 0.000 0.810 74 V HN 0.462 nan 8.190 nan 0.000 0.500 75 S N 1.177 116.855 115.700 -0.037 0.000 2.419 75 S HA -0.042 4.426 4.470 -0.003 0.000 0.233 75 S C 2.108 176.714 174.600 0.011 0.000 1.016 75 S CA 1.362 59.564 58.200 0.002 0.000 0.974 75 S CB -0.431 62.763 63.200 -0.010 0.000 0.786 75 S HN 0.920 nan 8.310 nan 0.000 0.492 76 A N 0.915 123.729 122.820 -0.011 0.000 2.168 76 A HA 0.206 4.524 4.320 -0.003 0.000 0.215 76 A C 0.864 178.455 177.584 0.010 0.000 1.152 76 A CA 0.399 52.430 52.037 -0.010 0.000 0.716 76 A CB -0.432 18.547 19.000 -0.035 0.000 0.794 76 A HN 0.411 nan 8.150 nan 0.000 0.465 77 L N 0.466 121.713 121.223 0.040 0.000 2.439 77 L HA 0.252 4.590 4.340 -0.003 0.000 0.269 77 L C 0.062 176.983 176.870 0.084 0.000 1.179 77 L CA -0.020 54.870 54.840 0.083 0.000 0.828 77 L CB 0.978 43.137 42.059 0.167 0.000 1.106 77 L HN 0.083 nan 8.230 nan 0.000 0.467 78 T N 2.076 116.671 114.554 0.069 0.000 2.906 78 T HA 0.374 4.722 4.350 -0.003 0.000 0.295 78 T C -2.560 172.160 174.700 0.033 0.000 1.061 78 T CA -1.357 60.765 62.100 0.038 0.000 1.000 78 T CB 2.166 71.040 68.868 0.009 0.000 1.103 78 T HN 0.276 nan 8.240 nan 0.000 0.486 79 P HA 0.190 nan 4.420 nan 0.000 0.263 79 P C 0.971 178.184 177.300 -0.146 0.000 1.175 79 P CA 1.194 64.281 63.100 -0.022 0.000 0.761 79 P CB 0.178 31.852 31.700 -0.044 0.000 0.794 80 G N 1.626 110.190 108.800 -0.393 0.000 2.175 80 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.244 80 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.244 80 G C 0.102 174.699 174.900 -0.504 0.000 0.982 80 G CA -0.422 44.109 45.100 -0.948 0.000 0.641 80 G HN 0.553 nan 8.290 nan 0.000 0.527 81 R N 0.018 120.541 120.500 0.040 0.000 2.750 81 R HA 0.861 5.199 4.340 -0.003 0.000 0.281 81 R C -0.158 176.341 176.300 0.331 0.000 0.972 81 R CA 0.136 56.364 56.100 0.213 0.000 0.912 81 R CB 2.021 32.381 30.300 0.100 0.000 1.187 81 R HN 0.806 nan 8.270 nan 0.000 0.464 82 A N 1.330 124.280 122.820 0.216 0.000 2.485 82 A HA 0.670 4.988 4.320 -0.003 0.000 0.292 82 A C -1.228 176.348 177.584 -0.014 0.000 1.147 82 A CA -0.695 51.326 52.037 -0.026 0.000 0.750 82 A CB 2.020 20.681 19.000 -0.565 0.000 1.331 82 A HN 0.720 nan 8.150 nan 0.000 0.419 83 Q N -0.284 119.455 119.800 -0.102 0.000 2.418 83 Q HA 0.594 4.932 4.340 -0.003 0.000 0.282 83 Q C -1.777 174.192 176.000 -0.052 0.000 1.044 83 Q CA -0.722 54.945 55.803 -0.226 0.000 0.813 83 Q CB 1.708 30.325 28.738 -0.202 0.000 1.428 83 Q HN 0.788 nan 8.270 nan 0.000 0.402 84 Y N 0.995 121.188 120.300 -0.178 0.000 2.308 84 Y HA 0.609 5.157 4.550 -0.003 0.000 0.329 84 Y C -0.817 175.060 175.900 -0.038 0.000 1.111 84 Y CA 0.216 58.325 58.100 0.016 0.000 1.179 84 Y CB 2.014 40.584 38.460 0.184 0.000 1.201 84 Y HN 0.866 nan 8.280 nan 0.000 0.483 85 T N 4.150 118.256 114.554 -0.746 0.000 2.843 85 T HA 0.764 5.112 4.350 -0.003 0.000 0.302 85 T C -1.225 173.082 174.700 -0.653 0.000 1.232 85 T CA -0.232 61.509 62.100 -0.599 0.000 1.009 85 T CB 0.903 69.571 68.868 -0.334 0.000 1.254 85 T HN 0.957 nan 8.240 nan 0.000 0.504 89 Y N 0.944 121.149 120.300 -0.159 0.000 2.298 89 Y HA 0.276 4.824 4.550 -0.004 0.000 0.329 89 Y C -1.315 174.652 175.900 0.110 0.000 1.293 89 Y CA -1.115 56.905 58.100 -0.132 0.000 1.388 89 Y CB 0.282 38.606 38.460 -0.227 0.000 1.309 89 Y HN 0.474 nan 8.280 nan 0.000 0.544 90 P HA -0.240 nan 4.420 nan 0.000 0.218 90 P C 0.493 177.897 177.300 0.173 0.000 1.152 90 P CA 2.199 65.481 63.100 0.303 0.000 0.857 90 P CB 0.010 31.885 31.700 0.292 0.000 0.787 91 D N -2.653 117.837 120.400 0.150 0.000 2.349 91 D HA 0.106 4.744 4.640 -0.003 0.000 0.224 91 D C 1.372 177.717 176.300 0.076 0.000 1.029 91 D CA 0.673 54.723 54.000 0.084 0.000 0.879 91 D CB -0.976 39.852 40.800 0.047 0.000 0.906 91 D HN 0.234 nan 8.370 nan 0.000 0.528 92 G N -0.953 107.912 108.800 0.108 0.000 2.176 92 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.253 92 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.253 92 G C 0.666 175.618 174.900 0.087 0.000 0.979 92 G CA -0.038 45.115 45.100 0.088 0.000 0.641 92 G HN 0.805 nan 8.290 nan 0.000 0.530 93 G N -0.322 108.548 108.800 0.117 0.000 2.527 93 G HA2 0.514 4.472 3.960 -0.003 0.000 0.248 93 G HA3 0.514 4.472 3.960 -0.003 0.000 0.248 93 G C 0.123 175.152 174.900 0.216 0.000 1.231 93 G CA 0.756 45.939 45.100 0.139 0.000 0.838 93 G HN 0.611 nan 8.290 nan 0.000 0.570 94 T N 1.614 116.275 114.554 0.179 0.000 2.744 94 T HA 0.262 4.610 4.350 -0.003 0.000 0.291 94 T C 1.597 176.405 174.700 0.179 0.000 0.957 94 T CA -0.651 61.529 62.100 0.133 0.000 1.002 94 T CB 1.689 70.664 68.868 0.178 0.000 0.919 94 T HN 0.221 nan 8.240 nan 0.000 0.468 95 V N 1.774 121.514 119.914 -0.289 0.000 2.283 95 V HA 0.054 4.172 4.120 -0.003 0.000 0.243 95 V C 0.885 176.769 176.094 -0.349 0.000 1.039 95 V CA 1.280 63.285 62.300 -0.492 0.000 1.016 95 V CB -0.303 30.889 31.823 -1.053 0.000 0.650 95 V HN 0.828 nan 8.190 nan 0.000 0.449 96 D N -1.592 118.631 120.400 -0.295 0.000 2.671 96 D HA 0.315 4.953 4.640 -0.003 0.000 0.273 96 D C -2.125 174.098 176.300 -0.128 0.000 1.264 96 D CA -0.528 53.247 54.000 -0.376 0.000 0.788 96 D CB 1.900 42.477 40.800 -0.371 0.000 1.324 96 D HN 0.322 nan 8.370 nan 0.000 0.424 97 D N 0.776 121.148 120.400 -0.047 0.000 2.340 97 D HA 0.617 5.256 4.640 -0.003 0.000 0.240 97 D C -0.430 175.856 176.300 -0.023 0.000 1.001 97 D CA -0.605 53.368 54.000 -0.044 0.000 0.888 97 D CB 1.592 42.465 40.800 0.120 0.000 1.310 97 D HN 0.341 nan 8.370 nan 0.000 0.474 98 L N -2.053 119.115 121.223 -0.093 0.000 2.838 98 L HA 0.560 4.898 4.340 -0.003 0.000 0.266 98 L C -1.613 175.288 176.870 0.053 0.000 1.040 98 L CA -1.067 53.779 54.840 0.010 0.000 0.906 98 L CB 0.358 42.401 42.059 -0.025 0.000 1.501 98 L HN 0.494 nan 8.230 nan 0.000 0.407 99 L N 1.773 123.080 121.223 0.140 0.000 2.307 99 L HA 0.627 4.965 4.340 -0.003 0.000 0.284 99 L C -0.418 176.503 176.870 0.084 0.000 1.023 99 L CA -0.436 54.485 54.840 0.136 0.000 0.810 99 L CB 2.026 44.212 42.059 0.211 0.000 1.231 99 L HN 0.470 nan 8.230 nan 0.000 0.423 100 I N 2.804 123.371 120.570 -0.005 0.000 2.378 100 I HA 0.299 4.467 4.170 -0.003 0.000 0.291 100 I C -1.067 175.045 176.117 -0.008 0.000 0.992 100 I CA -0.621 60.712 61.300 0.056 0.000 1.154 100 I CB 1.275 39.287 38.000 0.020 0.000 1.315 100 I HN 0.385 nan 8.210 nan 0.000 0.448 101 Y N 4.273 124.596 120.300 0.038 0.000 2.331 101 Y HA 0.312 4.860 4.550 -0.003 0.000 0.338 101 Y C 0.345 176.330 175.900 0.141 0.000 0.992 101 Y CA -0.603 57.500 58.100 0.005 0.000 1.121 101 Y CB 1.242 39.447 38.460 -0.424 0.000 1.184 101 Y HN 0.482 nan 8.280 nan 0.000 0.469 102 Q N 3.639 123.661 119.800 0.370 0.000 2.337 102 Q HA 0.199 4.537 4.340 -0.003 0.000 0.255 102 Q C 0.171 176.319 176.000 0.247 0.000 0.997 102 Q CA -0.169 55.724 55.803 0.150 0.000 0.925 102 Q CB 0.681 29.470 28.738 0.084 0.000 1.212 102 Q HN 0.746 nan 8.270 nan 0.000 0.436 103 K N 2.209 122.663 120.400 0.090 0.000 2.356 103 K HA 0.230 4.548 4.320 -0.003 0.000 0.195 103 K C 0.330 176.958 176.600 0.046 0.000 1.037 103 K CA 0.557 56.950 56.287 0.176 0.000 1.014 103 K CB 0.825 33.369 32.500 0.073 0.000 0.815 103 K HN 0.750 nan 8.250 nan 0.000 0.507 104 G N 0.372 109.125 108.800 -0.078 0.000 2.430 104 G HA2 0.033 3.991 3.960 -0.003 0.000 0.300 104 G HA3 0.033 3.991 3.960 -0.003 0.000 0.300 104 G C -1.733 173.076 174.900 -0.152 0.000 1.330 104 G CA -0.812 44.238 45.100 -0.083 0.000 0.813 104 G HN -0.002 nan 8.290 nan 0.000 0.487 105 E N -0.032 120.114 120.200 -0.090 0.000 2.415 105 E HA 0.160 4.508 4.350 -0.003 0.000 0.263 105 E C 0.854 177.401 176.600 -0.088 0.000 0.995 105 E CA 1.066 57.422 56.400 -0.074 0.000 0.915 105 E CB 0.112 29.797 29.700 -0.024 0.000 0.951 105 E HN 0.583 nan 8.360 nan 0.000 0.449 106 N N 1.367 120.024 118.700 -0.072 0.000 2.366 106 N HA -0.249 4.489 4.740 -0.003 0.000 0.211 106 N C -0.054 175.401 175.510 -0.092 0.000 1.174 106 N CA 1.471 54.524 53.050 0.005 0.000 2.731 106 N CB -0.594 37.909 38.487 0.026 0.000 0.831 106 N HN 0.419 nan 8.380 nan 0.000 0.452 107 R N 0.474 120.827 120.500 -0.245 0.000 2.297 107 R HA 0.459 4.797 4.340 -0.003 0.000 0.308 107 R C -1.453 174.610 176.300 -0.396 0.000 1.029 107 R CA -0.116 55.874 56.100 -0.183 0.000 0.929 107 R CB 0.492 30.748 30.300 -0.073 0.000 1.046 107 R HN 0.119 nan 8.270 nan 0.000 0.461 108 Y N 2.917 123.258 120.300 0.069 0.000 2.477 108 Y HA 0.341 4.889 4.550 -0.003 0.000 0.347 108 Y C -0.449 175.482 175.900 0.051 0.000 0.981 108 Y CA -0.987 57.159 58.100 0.076 0.000 1.033 108 Y CB 1.810 40.321 38.460 0.085 0.000 1.245 108 Y HN 0.227 nan 8.280 nan 0.000 0.455 109 L N 5.343 126.678 121.223 0.186 0.000 2.298 109 L HA 0.514 4.852 4.340 -0.003 0.000 0.284 109 L C -1.361 175.589 176.870 0.133 0.000 1.013 109 L CA -0.584 54.299 54.840 0.071 0.000 0.824 109 L CB 0.851 42.832 42.059 -0.130 0.000 1.221 109 L HN 0.654 nan 8.230 nan 0.000 0.418 110 L N 6.154 127.439 121.223 0.104 0.000 2.265 110 L HA 0.438 4.776 4.340 -0.003 0.000 0.289 110 L C -0.231 176.687 176.870 0.080 0.000 1.033 110 L CA -0.817 54.084 54.840 0.101 0.000 0.814 110 L CB 1.678 43.785 42.059 0.079 0.000 1.203 110 L HN 0.249 nan 8.230 nan 0.000 0.423 111 V N 5.374 125.359 119.914 0.118 0.000 2.318 111 V HA 0.391 4.509 4.120 -0.003 0.000 0.271 111 V C 0.310 176.448 176.094 0.072 0.000 1.030 111 V CA -0.343 62.026 62.300 0.115 0.000 0.844 111 V CB 1.071 33.034 31.823 0.232 0.000 1.015 111 V HN 0.616 nan 8.190 nan 0.000 0.460 112 I N 1.383 121.969 120.570 0.027 0.000 2.910 112 I HA 0.671 4.839 4.170 -0.003 0.000 0.310 112 I C 0.024 176.118 176.117 -0.038 0.000 1.043 112 I CA -0.999 60.295 61.300 -0.010 0.000 1.053 112 I CB 1.810 39.803 38.000 -0.012 0.000 1.242 112 I HN 0.286 nan 8.210 nan 0.000 0.452 113 N N 2.311 120.975 118.700 -0.060 0.000 2.492 113 N HA 0.099 4.837 4.740 -0.003 0.000 0.262 113 N C 0.984 176.490 175.510 -0.008 0.000 1.202 113 N CA 0.469 53.493 53.050 -0.043 0.000 0.926 113 N CB 1.780 40.242 38.487 -0.042 0.000 1.078 113 N HN 0.879 nan 8.380 nan 0.000 0.454 114 A N 2.521 125.355 122.820 0.024 0.000 1.908 114 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 114 A C 2.252 179.946 177.584 0.183 0.000 1.181 114 A CA 1.614 53.710 52.037 0.099 0.000 0.627 114 A CB -0.481 18.520 19.000 0.001 0.000 0.818 114 A HN 0.654 nan 8.150 nan 0.000 0.445 115 S N -0.339 115.448 115.700 0.144 0.000 2.440 115 S HA -0.135 4.333 4.470 -0.003 0.000 0.238 115 S C 1.351 175.989 174.600 0.064 0.000 1.010 115 S CA 1.564 59.835 58.200 0.118 0.000 0.972 115 S CB -0.463 62.791 63.200 0.090 0.000 0.774 115 S HN 0.793 nan 8.310 nan 0.000 0.501 116 N N 0.179 118.883 118.700 0.006 0.000 2.205 116 N HA 0.207 4.945 4.740 -0.003 0.000 0.201 116 N C 1.429 176.937 175.510 -0.003 0.000 1.128 116 N CA 0.043 53.063 53.050 -0.050 0.000 0.867 116 N CB 0.192 38.548 38.487 -0.218 0.000 0.996 116 N HN 0.417 nan 8.380 nan 0.000 0.503 117 I N 0.149 120.746 120.570 0.045 0.000 2.127 117 I HA -0.250 3.918 4.170 -0.003 0.000 0.241 117 I C 1.317 177.472 176.117 0.063 0.000 1.075 117 I CA 1.921 63.257 61.300 0.059 0.000 1.334 117 I CB -0.154 37.900 38.000 0.091 0.000 1.040 117 I HN -0.089 nan 8.210 nan 0.000 0.405 118 D N 0.941 121.382 120.400 0.068 0.000 2.117 118 D HA -0.196 4.442 4.640 -0.003 0.000 0.197 118 D C 2.106 178.450 176.300 0.074 0.000 0.987 118 D CA 1.516 55.556 54.000 0.067 0.000 0.829 118 D CB -0.382 40.454 40.800 0.061 0.000 0.961 118 D HN 0.515 nan 8.370 nan 0.000 0.460 119 K N 0.463 120.902 120.400 0.065 0.000 2.009 119 K HA -0.172 4.146 4.320 -0.003 0.000 0.210 119 K C 1.403 178.065 176.600 0.104 0.000 1.049 119 K CA 1.557 57.891 56.287 0.078 0.000 0.929 119 K CB 0.064 32.590 32.500 0.044 0.000 0.714 119 K HN -0.060 nan 8.250 nan 0.000 0.440 120 D N 0.803 121.239 120.400 0.060 0.000 2.117 120 D HA -0.156 4.482 4.640 -0.003 0.000 0.197 120 D C 1.971 178.367 176.300 0.160 0.000 0.987 120 D CA 0.918 54.970 54.000 0.088 0.000 0.829 120 D CB -0.147 40.668 40.800 0.024 0.000 0.961 120 D HN 0.214 nan 8.370 nan 0.000 0.460 121 L N 0.446 121.741 121.223 0.121 0.000 2.017 121 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 121 L C 2.498 179.440 176.870 0.121 0.000 1.073 121 L CA 1.238 56.147 54.840 0.115 0.000 0.745 121 L CB -0.446 41.663 42.059 0.083 0.000 0.894 121 L HN 0.000 nan 8.230 nan 0.000 0.432 122 A N -0.567 122.326 122.820 0.123 0.000 1.902 122 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 122 A C 1.395 179.062 177.584 0.138 0.000 1.181 122 A CA 0.600 52.702 52.037 0.108 0.000 0.623 122 A CB -0.746 18.319 19.000 0.108 0.000 0.818 122 A HN 0.542 nan 8.150 nan 0.000 0.443 126 E N 0.930 121.011 120.200 -0.198 0.000 2.085 126 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 126 E C 0.577 176.882 176.600 -0.492 0.000 0.994 126 E CA 1.451 57.597 56.400 -0.424 0.000 0.801 126 E CB -0.038 29.224 29.700 -0.730 0.000 0.743 126 E HN 0.375 nan 8.360 nan 0.000 0.453 127 H N -1.105 117.890 119.070 -0.127 0.000 2.505 127 H HA 0.377 4.931 4.556 -0.003 0.000 0.289 127 H C -0.304 175.161 175.328 0.228 0.000 1.052 127 H CA -0.219 55.822 56.048 -0.011 0.000 1.156 127 H CB 0.716 30.397 29.762 -0.136 0.000 1.507 127 H HN 0.033 nan 8.280 nan 0.000 0.548 128 A N 1.422 124.356 122.820 0.190 0.000 2.425 128 A HA 0.675 4.993 4.320 -0.003 0.000 0.249 128 A C 0.136 177.724 177.584 0.008 0.000 1.084 128 A CA 0.234 52.266 52.037 -0.007 0.000 0.781 128 A CB 0.011 18.875 19.000 -0.227 0.000 1.019 128 A HN 0.424 nan 8.150 nan 0.000 0.490 129 A N 1.570 124.383 122.820 -0.012 0.000 2.512 129 A HA 0.765 5.083 4.320 -0.003 0.000 0.294 129 A C 0.324 177.901 177.584 -0.011 0.000 1.054 129 A CA 0.493 52.537 52.037 0.012 0.000 0.756 129 A CB 0.363 19.406 19.000 0.071 0.000 1.293 129 A HN 2.922 nan 8.150 nan 0.000 0.395 130 G N 1.305 110.090 108.800 -0.025 0.000 2.508 130 G HA2 0.118 4.076 3.960 -0.003 0.000 0.220 130 G HA3 0.118 4.076 3.960 -0.003 0.000 0.220 130 G C -0.350 174.520 174.900 -0.050 0.000 1.287 130 G CA 0.346 45.433 45.100 -0.022 0.000 0.916 130 G HN 1.545 nan 8.290 nan 0.000 0.574 131 D N 0.485 120.864 120.400 -0.036 0.000 2.508 131 D HA 0.474 5.112 4.640 -0.003 0.000 0.224 131 D C -0.010 176.248 176.300 -0.071 0.000 1.171 131 D CA 0.108 54.082 54.000 -0.043 0.000 1.006 131 D CB 0.226 41.017 40.800 -0.015 0.000 1.073 131 D HN 0.556 nan 8.370 nan 0.000 0.513 132 V N 4.499 124.327 119.914 -0.142 0.000 2.577 132 V HA 0.336 4.454 4.120 -0.003 0.000 0.303 132 V C -0.572 175.396 176.094 -0.211 0.000 1.042 132 V CA -0.881 61.274 62.300 -0.242 0.000 0.872 132 V CB 1.820 33.297 31.823 -0.576 0.000 0.998 132 V HN 0.366 nan 8.190 nan 0.000 0.423 133 Q N 5.462 125.182 119.800 -0.134 0.000 2.331 133 Q HA 0.651 4.989 4.340 -0.003 0.000 0.267 133 Q C -1.124 174.841 176.000 -0.057 0.000 1.006 133 Q CA -0.576 55.174 55.803 -0.088 0.000 0.818 133 Q CB 2.709 31.422 28.738 -0.041 0.000 1.276 133 Q HN 0.674 nan 8.270 nan 0.000 0.450 134 I N 2.280 122.819 120.570 -0.053 0.000 2.328 134 I HA 0.200 4.368 4.170 -0.003 0.000 0.287 134 I C -0.575 175.553 176.117 0.017 0.000 1.012 134 I CA -0.506 60.796 61.300 0.004 0.000 1.195 134 I CB 1.268 39.276 38.000 0.014 0.000 1.350 134 I HN 0.488 nan 8.210 nan 0.000 0.464 135 D N 6.653 127.072 120.400 0.032 0.000 2.440 135 D HA 0.110 4.748 4.640 -0.003 0.000 0.239 135 D C -0.401 175.922 176.300 0.038 0.000 1.084 135 D CA -0.420 53.596 54.000 0.028 0.000 0.843 135 D CB 0.951 41.764 40.800 0.022 0.000 1.097 135 D HN 0.452 nan 8.370 nan 0.000 0.531 136 N N 3.543 122.266 118.700 0.039 0.000 2.405 136 N HA 0.014 4.752 4.740 -0.003 0.000 0.260 136 N C -0.037 175.499 175.510 0.044 0.000 1.152 136 N CA 0.128 53.206 53.050 0.047 0.000 0.948 136 N CB 0.540 39.058 38.487 0.052 0.000 1.111 136 N HN 0.468 nan 8.380 nan 0.000 0.485 137 Q N 1.785 121.611 119.800 0.043 0.000 2.175 137 Q HA 0.125 4.463 4.340 -0.003 0.000 0.225 137 Q C 0.966 176.998 176.000 0.053 0.000 0.837 137 Q CA -0.337 55.490 55.803 0.040 0.000 1.032 137 Q CB 0.695 29.447 28.738 0.025 0.000 1.137 137 Q HN 0.591 nan 8.270 nan 0.000 0.483 138 S N 1.335 117.077 115.700 0.069 0.000 2.359 138 S HA -0.135 4.333 4.470 -0.003 0.000 0.224 138 S C 1.067 175.735 174.600 0.114 0.000 1.035 138 S CA 1.268 59.524 58.200 0.093 0.000 1.018 138 S CB 0.015 63.287 63.200 0.121 0.000 0.876 138 S HN 0.455 nan 8.310 nan 0.000 0.448 139 D N 0.538 121.005 120.400 0.112 0.000 2.325 139 D HA 0.094 4.732 4.640 -0.003 0.000 0.234 139 D C 1.021 177.373 176.300 0.086 0.000 1.122 139 D CA 0.262 54.334 54.000 0.119 0.000 0.850 139 D CB 0.223 41.085 40.800 0.104 0.000 0.921 139 D HN 0.490 nan 8.370 nan 0.000 0.513 140 Q N -0.326 119.517 119.800 0.072 0.000 2.280 140 Q HA 0.276 4.614 4.340 -0.003 0.000 0.228 140 Q C 0.365 176.400 176.000 0.058 0.000 0.857 140 Q CA 0.304 56.141 55.803 0.056 0.000 0.939 140 Q CB 1.743 30.506 28.738 0.042 0.000 1.114 140 Q HN 0.175 nan 8.270 nan 0.000 0.514 141 I N 0.857 121.467 120.570 0.066 0.000 2.406 141 I HA 0.530 4.699 4.170 -0.003 0.000 0.290 141 I C -0.666 175.491 176.117 0.067 0.000 0.999 141 I CA -1.028 60.314 61.300 0.069 0.000 1.124 141 I CB 1.795 39.839 38.000 0.074 0.000 1.289 141 I HN -0.053 nan 8.210 nan 0.000 0.441 142 A N 7.083 129.938 122.820 0.058 0.000 2.294 142 A HA 0.868 5.186 4.320 -0.003 0.000 0.330 142 A C -0.971 176.594 177.584 -0.032 0.000 1.133 142 A CA -0.575 51.482 52.037 0.033 0.000 0.836 142 A CB 1.427 20.462 19.000 0.058 0.000 1.190 142 A HN 0.735 nan 8.150 nan 0.000 0.492 143 L N 1.919 123.089 121.223 -0.089 0.000 2.491 143 L HA 0.481 4.819 4.340 -0.003 0.000 0.267 143 L C -1.736 175.056 176.870 -0.129 0.000 0.971 143 L CA -0.397 54.289 54.840 -0.256 0.000 0.857 143 L CB 1.118 42.944 42.059 -0.388 0.000 1.226 143 L HN 0.680 nan 8.230 nan 0.000 0.408 144 L N 4.371 125.529 121.223 -0.109 0.000 2.322 144 L HA 0.756 5.095 4.340 -0.003 0.000 0.281 144 L C 0.016 176.851 176.870 -0.058 0.000 1.014 144 L CA -0.481 54.359 54.840 -0.000 0.000 0.815 144 L CB 1.856 43.947 42.059 0.054 0.000 1.247 144 L HN 0.637 nan 8.230 nan 0.000 0.421 145 A N 3.544 126.368 122.820 0.007 0.000 2.330 145 A HA 0.803 5.122 4.320 -0.003 0.000 0.327 145 A C -0.710 176.910 177.584 0.060 0.000 1.155 145 A CA -0.506 51.539 52.037 0.013 0.000 0.803 145 A CB 1.559 20.557 19.000 -0.004 0.000 1.208 145 A HN 0.412 nan 8.150 nan 0.000 0.477 146 V N 3.257 123.196 119.914 0.042 0.000 2.409 146 V HA 0.504 4.622 4.120 -0.003 0.000 0.291 146 V C -0.820 175.310 176.094 0.059 0.000 1.020 146 V CA -0.580 61.740 62.300 0.033 0.000 0.848 146 V CB 1.372 33.191 31.823 -0.007 0.000 0.990 146 V HN 0.878 nan 8.190 nan 0.000 0.430 147 Q N 3.226 123.067 119.800 0.068 0.000 2.275 147 Q HA 0.772 5.110 4.340 -0.003 0.000 0.266 147 Q C 0.021 176.029 176.000 0.014 0.000 1.002 147 Q CA -0.193 55.632 55.803 0.037 0.000 0.761 147 Q CB 2.520 31.294 28.738 0.061 0.000 1.255 147 Q HN 1.114 nan 8.270 nan 0.000 0.446 148 G N 2.295 111.081 108.800 -0.024 0.000 2.337 148 G HA2 0.152 4.110 3.960 -0.003 0.000 0.298 148 G HA3 0.152 4.110 3.960 -0.003 0.000 0.298 148 G C -2.584 172.293 174.900 -0.038 0.000 1.335 148 G CA -0.740 44.337 45.100 -0.038 0.000 0.875 148 G HN 0.205 nan 8.290 nan 0.000 0.579 149 P HA -0.013 nan 4.420 nan 0.000 0.225 149 P C 0.884 178.165 177.300 -0.031 0.000 1.148 149 P CA 1.059 64.143 63.100 -0.027 0.000 0.779 149 P CB 0.206 31.895 31.700 -0.018 0.000 0.780 150 K N -1.045 119.324 120.400 -0.051 0.000 2.373 150 K HA 0.325 4.643 4.320 -0.003 0.000 0.202 150 K C 1.793 178.272 176.600 -0.202 0.000 1.025 150 K CA 0.094 56.301 56.287 -0.133 0.000 1.115 150 K CB -0.215 32.232 32.500 -0.089 0.000 0.858 150 K HN -0.003 nan 8.250 nan 0.000 0.525 151 A N 1.906 124.679 122.820 -0.077 0.000 1.902 151 A HA -0.241 4.077 4.320 -0.003 0.000 0.217 151 A C 2.280 179.838 177.584 -0.042 0.000 1.181 151 A CA 2.131 54.156 52.037 -0.020 0.000 0.623 151 A CB -0.287 18.779 19.000 0.111 0.000 0.818 151 A HN 0.381 nan 8.150 nan 0.000 0.443 152 E N 0.680 120.903 120.200 0.038 0.000 2.058 152 E HA -0.088 4.260 4.350 -0.003 0.000 0.194 152 E C 1.902 178.370 176.600 -0.220 0.000 0.997 152 E CA 2.037 58.387 56.400 -0.083 0.000 0.801 152 E CB -0.659 29.081 29.700 0.065 0.000 0.746 152 E HN 0.433 nan 8.360 nan 0.000 0.450 153 A N 0.614 123.270 122.820 -0.273 0.000 1.940 153 A HA -0.139 4.180 4.320 -0.003 0.000 0.219 153 A C 2.411 179.701 177.584 -0.491 0.000 1.176 153 A CA 1.756 53.548 52.037 -0.409 0.000 0.631 153 A CB -0.770 17.847 19.000 -0.638 0.000 0.814 153 A HN 0.407 nan 8.150 nan 0.000 0.446 154 I N -1.112 119.141 120.570 -0.529 0.000 2.353 154 I HA -0.192 3.976 4.170 -0.003 0.000 0.248 154 I C 2.271 178.259 176.117 -0.214 0.000 1.119 154 I CA 0.879 61.976 61.300 -0.338 0.000 1.417 154 I CB -0.209 37.631 38.000 -0.267 0.000 1.078 154 I HN 0.236 nan 8.210 nan 0.000 0.421 155 L N 0.461 121.537 121.223 -0.244 0.000 2.275 155 L HA -0.154 4.184 4.340 -0.003 0.000 0.215 155 L C 2.465 179.216 176.870 -0.199 0.000 1.119 155 L CA 1.277 55.971 54.840 -0.244 0.000 0.790 155 L CB -0.357 41.460 42.059 -0.403 0.000 0.919 155 L HN 0.106 nan 8.230 nan 0.000 0.443 156 K N -0.044 120.246 120.400 -0.183 0.000 2.063 156 K HA -0.172 4.146 4.320 -0.003 0.000 0.208 156 K C 1.452 178.006 176.600 -0.076 0.000 1.048 156 K CA 1.866 58.082 56.287 -0.119 0.000 0.928 156 K CB -0.264 32.179 32.500 -0.095 0.000 0.713 156 K HN 0.429 nan 8.250 nan 0.000 0.442 157 N N 0.313 118.973 118.700 -0.068 0.000 2.521 157 N HA -0.005 4.733 4.740 -0.003 0.000 0.188 157 N C 1.190 176.679 175.510 -0.035 0.000 1.146 157 N CA 0.276 53.308 53.050 -0.030 0.000 0.893 157 N CB 0.216 38.705 38.487 0.002 0.000 0.975 157 N HN 0.080 nan 8.380 nan 0.000 0.451 158 L N -1.787 119.403 121.223 -0.055 0.000 2.500 158 L HA 0.201 4.539 4.340 -0.003 0.000 0.219 158 L C 0.751 177.605 176.870 -0.027 0.000 1.057 158 L CA 0.424 55.236 54.840 -0.046 0.000 0.854 158 L CB 0.628 42.646 42.059 -0.068 0.000 1.078 158 L HN -0.001 nan 8.230 nan 0.000 0.480 159 T N -2.295 112.237 114.554 -0.037 0.000 2.896 159 T HA 0.201 4.549 4.350 -0.003 0.000 0.297 159 T C -0.281 174.405 174.700 -0.024 0.000 1.108 159 T CA -0.553 61.534 62.100 -0.022 0.000 1.004 159 T CB 1.735 70.590 68.868 -0.022 0.000 1.159 159 T HN -0.131 nan 8.240 nan 0.000 0.499 160 D N 1.538 121.931 120.400 -0.012 0.000 2.213 160 D HA 0.253 4.891 4.640 -0.003 0.000 0.205 160 D C 1.137 177.428 176.300 -0.015 0.000 0.961 160 D CA 0.610 54.603 54.000 -0.011 0.000 0.853 160 D CB -0.261 40.537 40.800 -0.003 0.000 0.967 160 D HN 0.767 nan 8.370 nan 0.000 0.496 161 A N 0.962 123.775 122.820 -0.013 0.000 2.555 161 A HA -0.059 4.259 4.320 -0.003 0.000 0.233 161 A C 0.469 178.038 177.584 -0.025 0.000 1.060 161 A CA 0.074 52.104 52.037 -0.012 0.000 0.759 161 A CB 0.166 19.165 19.000 -0.002 0.000 0.995 161 A HN -0.072 nan 8.150 nan 0.000 0.506 162 D N 2.408 122.797 120.400 -0.019 0.000 2.688 162 D HA 0.091 4.729 4.640 -0.003 0.000 0.228 162 D C 1.275 177.559 176.300 -0.027 0.000 1.116 162 D CA 0.403 54.389 54.000 -0.023 0.000 1.023 162 D CB -0.107 40.685 40.800 -0.013 0.000 1.100 162 D HN 0.319 nan 8.370 nan 0.000 0.487 163 V N 2.043 121.922 119.914 -0.059 0.000 2.688 163 V HA -0.230 3.888 4.120 -0.003 0.000 0.256 163 V C 1.962 178.015 176.094 -0.070 0.000 1.084 163 V CA 2.653 64.897 62.300 -0.093 0.000 1.103 163 V CB -0.488 31.194 31.823 -0.235 0.000 0.688 163 V HN 0.527 nan 8.190 nan 0.000 0.480 164 S N 0.530 116.195 115.700 -0.060 0.000 2.447 164 S HA 0.013 4.481 4.470 -0.003 0.000 0.233 164 S C 2.032 176.650 174.600 0.029 0.000 1.006 164 S CA 1.244 59.437 58.200 -0.013 0.000 0.957 164 S CB -0.551 62.635 63.200 -0.024 0.000 0.773 164 S HN 1.022 nan 8.310 nan 0.000 0.507 165 A N 1.412 124.245 122.820 0.022 0.000 2.016 165 A HA 0.383 4.701 4.320 -0.003 0.000 0.217 165 A C 1.077 178.692 177.584 0.051 0.000 1.162 165 A CA 0.035 52.089 52.037 0.028 0.000 0.662 165 A CB -0.614 18.394 19.000 0.013 0.000 0.812 165 A HN 0.571 nan 8.150 nan 0.000 0.450 166 L N 1.136 122.408 121.223 0.081 0.000 2.628 166 L HA -0.013 4.325 4.340 -0.003 0.000 0.274 166 L C 0.275 177.213 176.870 0.113 0.000 1.209 166 L CA 0.043 54.953 54.840 0.117 0.000 0.930 166 L CB 0.185 42.365 42.059 0.202 0.000 1.183 166 L HN 0.232 nan 8.230 nan 0.000 0.492 167 K N 5.047 125.495 120.400 0.081 0.000 2.098 167 K HA 0.339 4.657 4.320 -0.003 0.000 0.244 167 K C -2.271 174.364 176.600 0.058 0.000 1.014 167 K CA -1.387 54.937 56.287 0.062 0.000 0.917 167 K CB 0.383 32.917 32.500 0.056 0.000 1.072 167 K HN 0.222 nan 8.250 nan 0.000 0.477 168 P HA -0.022 nan 4.420 nan 0.000 0.264 168 P C -0.656 176.741 177.300 0.162 0.000 1.183 168 P CA 0.509 63.604 63.100 -0.009 0.000 0.763 168 P CB 0.123 31.840 31.700 0.028 0.000 0.807 169 F N -1.250 118.713 119.950 0.021 0.000 2.871 169 F HA -0.290 4.235 4.527 -0.004 0.000 0.326 169 F C 0.962 176.827 175.800 0.109 0.000 0.675 169 F CA 0.940 58.965 58.000 0.042 0.000 1.188 169 F CB -2.095 36.908 39.000 0.006 0.000 1.567 169 F HN 0.329 nan 8.300 nan 0.000 0.325 170 A N 0.440 123.399 122.820 0.232 0.000 2.302 170 A HA 0.749 5.068 4.320 -0.003 0.000 0.285 170 A C -0.304 177.468 177.584 0.314 0.000 1.105 170 A CA 0.176 52.333 52.037 0.200 0.000 0.816 170 A CB 0.638 19.701 19.000 0.105 0.000 1.067 170 A HN 0.671 nan 8.150 nan 0.000 0.489 171 F N -0.809 119.234 119.950 0.155 0.000 2.626 171 F HA 0.813 5.338 4.527 -0.004 0.000 0.311 171 F C -1.286 174.585 175.800 0.118 0.000 1.088 171 F CA -1.315 56.791 58.000 0.176 0.000 0.949 171 F CB 1.250 40.413 39.000 0.271 0.000 1.322 171 F HN 0.348 nan 8.300 nan 0.000 0.461 172 I N 2.282 123.019 120.570 0.279 0.000 2.406 172 I HA 0.309 4.477 4.170 -0.003 0.000 0.290 172 I C -1.049 175.246 176.117 0.296 0.000 0.999 172 I CA -0.569 60.815 61.300 0.140 0.000 1.124 172 I CB 1.569 39.618 38.000 0.082 0.000 1.289 172 I HN 0.598 nan 8.210 nan 0.000 0.441 173 D N 4.118 124.668 120.400 0.249 0.000 2.253 173 D HA 0.212 4.851 4.640 -0.003 0.000 0.249 173 D C 0.364 176.736 176.300 0.120 0.000 1.049 173 D CA 0.127 54.273 54.000 0.244 0.000 0.929 173 D CB 1.144 42.115 40.800 0.286 0.000 1.176 173 D HN 0.503 nan 8.370 nan 0.000 0.437 174 E N -0.158 120.098 120.200 0.093 0.000 2.586 174 E HA -0.214 4.134 4.350 -0.003 0.000 0.259 174 E C -1.039 175.592 176.600 0.052 0.000 1.107 174 E CA 0.794 57.230 56.400 0.059 0.000 0.754 174 E CB -1.375 28.352 29.700 0.046 0.000 1.335 174 E HN 0.479 nan 8.360 nan 0.000 0.411 175 A N 0.480 123.338 122.820 0.062 0.000 2.386 175 A HA 0.376 4.694 4.320 -0.003 0.000 0.248 175 A C 0.085 177.694 177.584 0.041 0.000 1.082 175 A CA 0.355 52.421 52.037 0.047 0.000 0.789 175 A CB 0.534 19.566 19.000 0.052 0.000 1.025 175 A HN 0.285 nan 8.150 nan 0.000 0.490 176 D N 0.707 121.126 120.400 0.031 0.000 2.280 176 D HA 0.489 5.127 4.640 -0.003 0.000 0.243 176 D C -0.794 175.527 176.300 0.034 0.000 1.129 176 D CA 0.045 54.064 54.000 0.032 0.000 0.848 176 D CB 0.309 41.123 40.800 0.025 0.000 1.107 176 D HN 0.336 nan 8.370 nan 0.000 0.471 177 I N 3.468 124.069 120.570 0.052 0.000 2.390 177 I HA 0.123 4.291 4.170 -0.003 0.000 0.283 177 I C 0.061 176.246 176.117 0.113 0.000 1.016 177 I CA -0.661 60.676 61.300 0.063 0.000 1.151 177 I CB 1.386 39.423 38.000 0.060 0.000 1.293 177 I HN 0.623 nan 8.210 nan 0.000 0.458 178 S N 3.580 119.341 115.700 0.101 0.000 3.378 178 S HA -0.229 4.239 4.470 -0.003 0.000 0.365 178 S C 1.067 175.741 174.600 0.122 0.000 0.951 178 S CA 0.510 58.797 58.200 0.146 0.000 1.274 178 S CB -1.876 61.473 63.200 0.248 0.000 0.915 178 S HN 1.657 nan 8.310 nan 0.000 0.513 179 G N -0.606 108.229 108.800 0.059 0.000 2.162 179 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.260 179 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.260 179 G C -0.006 174.897 174.900 0.004 0.000 0.976 179 G CA 0.384 45.495 45.100 0.019 0.000 0.655 179 G HN 0.964 nan 8.290 nan 0.000 0.533 180 R N 0.636 121.157 120.500 0.035 0.000 2.387 180 R HA 0.527 4.865 4.340 -0.003 0.000 0.314 180 R C 0.145 176.473 176.300 0.046 0.000 0.958 180 R CA -0.725 55.397 56.100 0.036 0.000 0.846 180 R CB 0.847 31.197 30.300 0.083 0.000 1.147 180 R HN 0.114 nan 8.270 nan 0.000 0.447 181 K N 2.113 122.534 120.400 0.035 0.000 2.339 181 K HA 0.568 4.886 4.320 -0.003 0.000 0.286 181 K C -0.514 176.116 176.600 0.051 0.000 1.050 181 K CA -0.193 56.118 56.287 0.040 0.000 0.956 181 K CB 1.485 34.003 32.500 0.030 0.000 0.990 181 K HN 0.662 nan 8.250 nan 0.000 0.475 182 A N 3.482 126.338 122.820 0.060 0.000 2.549 182 A HA 0.430 4.748 4.320 -0.003 0.000 0.297 182 A C -1.259 176.380 177.584 0.090 0.000 1.061 182 A CA -0.843 51.238 52.037 0.074 0.000 0.690 182 A CB 1.209 20.254 19.000 0.076 0.000 1.287 182 A HN 0.706 nan 8.150 nan 0.000 0.402 183 L N 2.613 123.896 121.223 0.101 0.000 2.313 183 L HA 0.595 4.933 4.340 -0.003 0.000 0.282 183 L C -1.105 175.881 176.870 0.193 0.000 1.092 183 L CA -0.348 54.561 54.840 0.116 0.000 0.831 183 L CB 0.154 42.170 42.059 -0.072 0.000 1.159 183 L HN 0.573 nan 8.230 nan 0.000 0.442 184 I N 4.870 125.574 120.570 0.224 0.000 2.355 184 I HA 0.316 4.484 4.170 -0.003 0.000 0.288 184 I C -0.170 176.152 176.117 0.343 0.000 0.999 184 I CA -0.259 61.181 61.300 0.233 0.000 1.163 184 I CB 1.568 39.649 38.000 0.135 0.000 1.316 184 I HN 0.586 nan 8.210 nan 0.000 0.454 185 S N 5.174 121.105 115.700 0.385 0.000 2.532 185 S HA 0.524 4.993 4.470 -0.003 0.000 0.301 185 S C -0.232 174.565 174.600 0.328 0.000 1.083 185 S CA -1.023 57.439 58.200 0.435 0.000 1.025 185 S CB 2.103 65.645 63.200 0.570 0.000 1.056 185 S HN 0.662 nan 8.310 nan 0.000 0.494 186 R N 1.926 122.559 120.500 0.221 0.000 2.891 186 R HA 0.316 4.654 4.340 -0.003 0.000 0.248 186 R C -0.712 175.412 176.300 -0.293 0.000 1.439 186 R CA 0.099 56.148 56.100 -0.086 0.000 1.288 186 R CB -0.837 29.409 30.300 -0.091 0.000 1.212 186 R HN 0.894 nan 8.270 nan 0.000 0.605 187 T N -0.932 113.467 114.554 -0.258 0.000 2.956 187 T HA 0.693 5.041 4.350 -0.003 0.000 0.312 187 T C -0.057 174.508 174.700 -0.225 0.000 1.151 187 T CA -0.807 61.081 62.100 -0.352 0.000 1.024 187 T CB 2.099 70.825 68.868 -0.236 0.000 1.140 187 T HN 0.364 nan 8.240 nan 0.000 0.473 188 G N -0.071 108.590 108.800 -0.233 0.000 3.222 188 G HA2 0.619 4.577 3.960 -0.003 0.000 0.263 188 G HA3 0.619 4.577 3.960 -0.003 0.000 0.263 188 G C -1.823 173.056 174.900 -0.036 0.000 1.312 188 G CA -0.997 44.017 45.100 -0.143 0.000 0.934 188 G HN 0.765 nan 8.290 nan 0.000 0.577 189 Y N -0.167 119.988 120.300 -0.241 0.000 2.994 189 Y HA 0.407 4.956 4.550 -0.002 0.000 0.245 189 Y C 0.731 176.473 175.900 -0.264 0.000 0.902 189 Y CA -0.213 57.745 58.100 -0.236 0.000 1.129 189 Y CB 0.712 39.031 38.460 -0.235 0.000 1.224 189 Y HN 0.450 nan 8.280 nan 0.000 0.649 190 T N -2.058 112.335 114.554 -0.268 0.000 3.123 190 T HA 0.266 4.614 4.350 -0.003 0.000 0.259 190 T C 1.212 175.795 174.700 -0.194 0.000 0.871 190 T CA 0.491 62.441 62.100 -0.250 0.000 0.857 190 T CB 0.747 69.498 68.868 -0.194 0.000 1.267 190 T HN 0.573 nan 8.240 nan 0.000 0.556 191 G N 2.338 111.030 108.800 -0.179 0.000 2.157 191 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.239 191 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.239 191 G C -0.225 174.602 174.900 -0.120 0.000 0.982 191 G CA 0.120 45.133 45.100 -0.145 0.000 0.650 191 G HN 0.484 nan 8.290 nan 0.000 0.527 192 E N 0.303 120.428 120.200 -0.125 0.000 2.303 192 E HA 0.468 4.816 4.350 -0.003 0.000 0.254 192 E C -0.406 176.112 176.600 -0.137 0.000 0.979 192 E CA -1.001 55.334 56.400 -0.110 0.000 0.843 192 E CB 0.758 30.402 29.700 -0.093 0.000 1.245 192 E HN 0.083 nan 8.360 nan 0.000 0.413 193 D N -0.291 120.032 120.400 -0.127 0.000 2.443 193 D HA 0.300 4.938 4.640 -0.003 0.000 0.234 193 D C -0.370 175.804 176.300 -0.210 0.000 1.172 193 D CA 1.030 54.921 54.000 -0.181 0.000 0.878 193 D CB 0.553 41.286 40.800 -0.111 0.000 1.204 193 D HN 0.555 nan 8.370 nan 0.000 0.453 194 G N 0.970 109.529 108.800 -0.403 0.000 2.429 194 G HA2 0.429 4.387 3.960 -0.003 0.000 0.300 194 G HA3 0.429 4.387 3.960 -0.003 0.000 0.300 194 G C -1.992 172.573 174.900 -0.557 0.000 1.598 194 G CA -0.795 44.116 45.100 -0.315 0.000 0.863 194 G HN 0.318 nan 8.290 nan 0.000 0.614 195 Y N -0.042 120.221 120.300 -0.062 0.000 2.570 195 Y HA 0.724 5.273 4.550 -0.003 0.000 0.345 195 Y C 0.391 176.266 175.900 -0.042 0.000 1.014 195 Y CA -0.852 57.224 58.100 -0.040 0.000 1.063 195 Y CB 2.505 40.947 38.460 -0.029 0.000 1.272 195 Y HN 0.509 nan 8.280 nan 0.000 0.477 196 E N 1.763 122.046 120.200 0.139 0.000 2.248 196 E HA 0.595 4.943 4.350 -0.003 0.000 0.267 196 E C -1.517 175.087 176.600 0.007 0.000 0.877 196 E CA -0.686 55.717 56.400 0.005 0.000 0.759 196 E CB 2.492 32.160 29.700 -0.053 0.000 1.182 196 E HN 0.439 nan 8.360 nan 0.000 0.418 197 I N 3.248 123.737 120.570 -0.135 0.000 2.411 197 I HA 0.252 4.420 4.170 -0.003 0.000 0.284 197 I C -1.199 174.811 176.117 -0.179 0.000 1.012 197 I CA -0.676 60.591 61.300 -0.055 0.000 1.119 197 I CB 0.605 38.598 38.000 -0.011 0.000 1.261 197 I HN 0.409 nan 8.210 nan 0.000 0.448 198 Y N 5.651 125.921 120.300 -0.050 0.000 2.326 198 Y HA 0.533 5.081 4.550 -0.004 0.000 0.337 198 Y C 0.568 176.445 175.900 -0.039 0.000 1.023 198 Y CA -0.756 57.297 58.100 -0.077 0.000 1.143 198 Y CB 1.176 39.527 38.460 -0.182 0.000 1.183 198 Y HN 0.642 nan 8.280 nan 0.000 0.485 199 C N 1.230 120.591 119.300 0.101 0.000 3.154 199 C HA 0.725 5.183 4.460 -0.003 0.000 0.312 199 C C -0.390 174.641 174.990 0.069 0.000 1.349 199 C CA -1.823 57.242 59.018 0.079 0.000 1.518 199 C CB 1.521 29.306 27.740 0.075 0.000 1.934 199 C HN 0.878 nan 8.230 nan 0.000 0.462 200 R N 1.318 121.853 120.500 0.057 0.000 2.623 200 R HA 0.213 4.551 4.340 -0.003 0.000 0.271 200 R C 1.346 177.680 176.300 0.057 0.000 1.043 200 R CA 0.166 56.296 56.100 0.050 0.000 1.083 200 R CB 0.477 30.799 30.300 0.038 0.000 0.974 200 R HN 0.847 nan 8.270 nan 0.000 0.436 201 S N 1.667 117.402 115.700 0.058 0.000 2.392 201 S HA -0.193 4.275 4.470 -0.003 0.000 0.232 201 S C 1.108 175.743 174.600 0.058 0.000 1.041 201 S CA 1.588 59.827 58.200 0.064 0.000 1.026 201 S CB -0.160 63.080 63.200 0.067 0.000 0.845 201 S HN 0.611 nan 8.310 nan 0.000 0.465 202 D N 0.850 121.279 120.400 0.048 0.000 2.178 202 D HA -0.097 4.541 4.640 -0.003 0.000 0.201 202 D C 0.894 177.225 176.300 0.052 0.000 0.980 202 D CA 1.052 55.076 54.000 0.041 0.000 0.842 202 D CB -0.256 40.560 40.800 0.026 0.000 0.948 202 D HN 0.399 nan 8.370 nan 0.000 0.472 203 D N 0.339 120.777 120.400 0.063 0.000 2.339 203 D HA 0.150 4.788 4.640 -0.003 0.000 0.217 203 D C 0.901 177.288 176.300 0.144 0.000 1.050 203 D CA -0.016 54.038 54.000 0.091 0.000 0.856 203 D CB 0.185 41.028 40.800 0.071 0.000 0.922 203 D HN 0.047 nan 8.370 nan 0.000 0.518 207 I N 0.927 121.569 120.570 0.121 0.000 2.252 207 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 207 I C 2.356 178.496 176.117 0.037 0.000 1.102 207 I CA 1.338 62.664 61.300 0.043 0.000 1.385 207 I CB -0.400 37.663 38.000 0.106 0.000 1.064 207 I HN 0.455 nan 8.210 nan 0.000 0.414 208 W N 2.983 124.238 121.300 -0.075 0.000 2.304 208 W HA -0.294 4.365 4.660 -0.003 0.000 0.315 208 W C 2.266 178.698 176.519 -0.145 0.000 1.233 208 W CA 1.905 59.180 57.345 -0.117 0.000 1.261 208 W CB -0.271 29.126 29.460 -0.106 0.000 1.150 208 W HN 0.104 nan 8.180 nan 0.000 0.494 209 K N -0.091 120.426 120.400 0.194 0.000 2.057 209 K HA -0.159 4.159 4.320 -0.003 0.000 0.206 209 K C 2.063 178.634 176.600 -0.048 0.000 1.050 209 K CA 1.460 57.817 56.287 0.118 0.000 0.935 209 K CB -0.269 32.305 32.500 0.124 0.000 0.715 209 K HN -0.092 nan 8.250 nan 0.000 0.439 210 K N 0.702 121.020 120.400 -0.137 0.000 2.211 210 K HA -0.061 4.257 4.320 -0.003 0.000 0.203 210 K C 2.018 178.540 176.600 -0.129 0.000 1.050 210 K CA 1.067 57.266 56.287 -0.146 0.000 0.945 210 K CB -0.102 32.280 32.500 -0.196 0.000 0.732 210 K HN 0.228 nan 8.250 nan 0.000 0.451 211 I N 1.283 121.749 120.570 -0.175 0.000 2.353 211 I HA -0.211 3.957 4.170 -0.003 0.000 0.248 211 I C 2.327 178.293 176.117 -0.251 0.000 1.119 211 I CA 0.710 61.876 61.300 -0.224 0.000 1.417 211 I CB -0.392 37.428 38.000 -0.301 0.000 1.078 211 I HN 0.052 nan 8.210 nan 0.000 0.421 212 I N -1.130 119.264 120.570 -0.294 0.000 2.315 212 I HA -0.187 3.981 4.170 -0.003 0.000 0.248 212 I C 1.836 177.898 176.117 -0.090 0.000 1.117 212 I CA 1.587 62.750 61.300 -0.228 0.000 1.404 212 I CB -0.616 37.271 38.000 -0.188 0.000 1.071 212 I HN 0.030 nan 8.210 nan 0.000 0.419 213 D N 2.039 122.405 120.400 -0.057 0.000 2.084 213 D HA -0.129 4.509 4.640 -0.003 0.000 0.194 213 D C 2.361 178.651 176.300 -0.018 0.000 0.990 213 D CA 2.059 56.045 54.000 -0.024 0.000 0.826 213 D CB -0.285 40.503 40.800 -0.020 0.000 0.971 213 D HN 0.524 nan 8.370 nan 0.000 0.453 214 A N 0.217 123.019 122.820 -0.031 0.000 2.119 214 A HA 0.111 4.429 4.320 -0.003 0.000 0.217 214 A C 2.164 179.784 177.584 0.061 0.000 1.153 214 A CA 1.652 53.692 52.037 0.005 0.000 0.692 214 A CB -0.436 18.545 19.000 -0.031 0.000 0.799 214 A HN 0.302 nan 8.150 nan 0.000 0.458 215 G N -0.832 107.973 108.800 0.009 0.000 2.796 215 G HA2 0.029 3.987 3.960 -0.003 0.000 0.210 215 G HA3 0.029 3.987 3.960 -0.003 0.000 0.210 215 G C 0.996 175.934 174.900 0.064 0.000 1.146 215 G CA 0.941 46.069 45.100 0.047 0.000 0.779 215 G HN 0.528 nan 8.290 nan 0.000 0.535 216 D N 1.556 121.964 120.400 0.013 0.000 2.133 216 D HA -0.161 4.477 4.640 -0.003 0.000 0.192 216 D C 2.527 178.812 176.300 -0.026 0.000 1.001 216 D CA 1.747 55.742 54.000 -0.009 0.000 0.844 216 D CB -0.107 40.685 40.800 -0.013 0.000 0.944 216 D HN 0.230 nan 8.370 nan 0.000 0.447 217 A N -1.460 121.327 122.820 -0.055 0.000 2.119 217 A HA -0.058 4.260 4.320 -0.003 0.000 0.217 217 A C 1.309 178.691 177.584 -0.336 0.000 1.153 217 A CA 0.829 52.739 52.037 -0.211 0.000 0.692 217 A CB -0.626 18.186 19.000 -0.313 0.000 0.799 217 A HN 0.491 nan 8.150 nan 0.000 0.458 218 Y N -1.338 118.934 120.300 -0.046 0.000 2.467 218 Y HA 0.381 4.929 4.550 -0.004 0.000 0.250 218 Y C 1.569 177.439 175.900 -0.049 0.000 1.155 218 Y CA 0.201 58.274 58.100 -0.045 0.000 1.249 218 Y CB 0.456 38.887 38.460 -0.048 0.000 1.146 218 Y HN 0.385 nan 8.280 nan 0.000 0.524 219 G N 1.329 110.162 108.800 0.054 0.000 2.255 219 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.239 219 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.239 219 G C -0.428 174.465 174.900 -0.013 0.000 1.083 219 G CA -0.263 44.843 45.100 0.010 0.000 0.826 219 G HN 0.213 nan 8.290 nan 0.000 0.493 220 L N 1.608 122.815 121.223 -0.027 0.000 2.290 220 L HA 0.796 5.134 4.340 -0.003 0.000 0.284 220 L C 0.633 177.415 176.870 -0.148 0.000 1.078 220 L CA -0.505 54.278 54.840 -0.095 0.000 0.815 220 L CB 0.610 42.602 42.059 -0.111 0.000 1.162 220 L HN 0.432 nan 8.230 nan 0.000 0.435 221 I N 3.265 123.719 120.570 -0.193 0.000 2.785 221 I HA 0.595 4.763 4.170 -0.003 0.000 0.302 221 I C -2.633 173.239 176.117 -0.407 0.000 1.069 221 I CA -2.800 58.360 61.300 -0.234 0.000 1.045 221 I CB 1.989 39.905 38.000 -0.139 0.000 1.236 221 I HN 0.369 nan 8.210 nan 0.000 0.429 222 P HA 0.169 nan 4.420 nan 0.000 0.268 222 P C -0.932 175.997 177.300 -0.619 0.000 1.204 222 P CA -0.064 62.501 63.100 -0.892 0.000 0.768 222 P CB 0.478 31.242 31.700 -1.560 0.000 0.842 223 C N 2.876 121.816 119.300 -0.601 0.000 2.667 223 C HA 0.894 5.352 4.460 -0.003 0.000 0.323 223 C C 0.971 175.837 174.990 -0.207 0.000 1.214 223 C CA -0.144 58.564 59.018 -0.518 0.000 1.721 223 C CB 1.814 28.803 27.740 -1.251 0.000 2.275 223 C HN 0.702 nan 8.230 nan 0.000 0.491 224 G N 0.003 108.805 108.800 0.003 0.000 3.211 224 G HA2 0.556 4.514 3.960 -0.003 0.000 0.262 224 G HA3 0.556 4.514 3.960 -0.003 0.000 0.262 224 G C 0.320 175.333 174.900 0.188 0.000 1.352 224 G CA -0.605 44.563 45.100 0.114 0.000 1.004 224 G HN 0.679 nan 8.290 nan 0.000 0.559 225 L N 0.621 121.866 121.223 0.036 0.000 2.275 225 L HA 0.069 4.407 4.340 -0.003 0.000 0.215 225 L C 2.921 179.806 176.870 0.025 0.000 1.119 225 L CA 1.076 55.898 54.840 -0.031 0.000 0.790 225 L CB -0.508 41.389 42.059 -0.271 0.000 0.919 225 L HN 0.651 nan 8.230 nan 0.000 0.443 226 G N 0.166 108.986 108.800 0.034 0.000 2.524 226 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.215 226 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.215 226 G C 1.795 176.744 174.900 0.082 0.000 1.239 226 G CA 0.865 45.989 45.100 0.040 0.000 0.798 226 G HN 0.417 nan 8.290 nan 0.000 0.557 227 A N 0.769 123.671 122.820 0.135 0.000 1.927 227 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 227 A C 2.348 180.074 177.584 0.237 0.000 1.185 227 A CA 2.304 54.466 52.037 0.208 0.000 0.639 227 A CB -0.629 18.517 19.000 0.242 0.000 0.820 227 A HN 0.426 nan 8.150 nan 0.000 0.451 228 R N -0.262 120.405 120.500 0.279 0.000 2.115 228 R HA -0.242 4.096 4.340 -0.003 0.000 0.239 228 R C 1.473 177.784 176.300 0.019 0.000 1.133 228 R CA 2.363 58.516 56.100 0.087 0.000 0.935 228 R CB -0.725 29.632 30.300 0.095 0.000 0.853 228 R HN 0.469 nan 8.270 nan 0.000 0.433 229 D N -0.229 120.202 120.400 0.051 0.000 2.144 229 D HA -0.139 4.499 4.640 -0.003 0.000 0.199 229 D C 1.940 178.258 176.300 0.030 0.000 0.984 229 D CA 2.054 56.076 54.000 0.036 0.000 0.834 229 D CB -0.500 40.329 40.800 0.049 0.000 0.955 229 D HN 0.541 nan 8.370 nan 0.000 0.465 230 T N -0.730 113.838 114.554 0.024 0.000 2.746 230 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 230 T C 2.283 177.003 174.700 0.034 0.000 1.039 230 T CA 0.848 62.938 62.100 -0.016 0.000 1.142 230 T CB -0.509 68.309 68.868 -0.084 0.000 0.866 230 T HN 0.114 nan 8.240 nan 0.000 0.444 231 L N 0.002 121.267 121.223 0.068 0.000 2.072 231 L HA 0.113 4.451 4.340 -0.003 0.000 0.205 231 L C 3.324 180.132 176.870 -0.104 0.000 1.079 231 L CA 1.220 56.066 54.840 0.009 0.000 0.752 231 L CB -0.473 41.572 42.059 -0.025 0.000 0.906 231 L HN 0.163 nan 8.230 nan 0.000 0.436 232 R N -0.637 119.775 120.500 -0.146 0.000 2.091 232 R HA -0.224 4.114 4.340 -0.003 0.000 0.238 232 R C 2.287 178.537 176.300 -0.083 0.000 1.136 232 R CA 1.954 57.932 56.100 -0.203 0.000 0.959 232 R CB -0.551 29.634 30.300 -0.192 0.000 0.856 232 R HN 0.225 nan 8.270 nan 0.000 0.437 233 F N 1.917 121.791 119.950 -0.126 0.000 2.046 233 F HA -0.223 4.301 4.527 -0.004 0.000 0.297 233 F C 1.921 177.652 175.800 -0.115 0.000 1.123 233 F CA 1.804 59.754 58.000 -0.084 0.000 1.199 233 F CB -0.089 38.867 39.000 -0.073 0.000 0.972 233 F HN -0.058 nan 8.300 nan 0.000 0.474 234 E N -0.122 120.026 120.200 -0.088 0.000 2.265 234 E HA -0.112 4.236 4.350 -0.003 0.000 0.196 234 E C 1.815 178.275 176.600 -0.233 0.000 0.996 234 E CA 0.899 56.980 56.400 -0.532 0.000 0.832 234 E CB -0.249 28.972 29.700 -0.798 0.000 0.756 234 E HN 0.487 nan 8.360 nan 0.000 0.491 235 A N 0.384 123.103 122.820 -0.167 0.000 2.308 235 A HA 0.051 4.369 4.320 -0.003 0.000 0.217 235 A C 0.644 178.164 177.584 -0.107 0.000 1.216 235 A CA 0.002 51.968 52.037 -0.120 0.000 0.864 235 A CB -0.253 18.654 19.000 -0.156 0.000 0.902 235 A HN 0.358 nan 8.150 nan 0.000 0.499 236 N N -0.368 118.246 118.700 -0.145 0.000 2.721 236 N HA -0.146 4.592 4.740 -0.003 0.000 0.249 236 N C -0.784 174.681 175.510 -0.075 0.000 1.072 236 N CA 0.150 53.122 53.050 -0.131 0.000 0.710 236 N CB -0.809 37.619 38.487 -0.099 0.000 0.993 236 N HN 0.540 nan 8.380 nan 0.000 0.547 237 I N 1.075 121.577 120.570 -0.115 0.000 2.416 237 I HA 0.248 4.416 4.170 -0.003 0.000 0.288 237 I C -1.982 174.117 176.117 -0.031 0.000 1.051 237 I CA -1.742 59.489 61.300 -0.114 0.000 1.375 237 I CB 0.899 38.705 38.000 -0.324 0.000 1.407 237 I HN -0.032 nan 8.210 nan 0.000 0.516 238 P HA 0.206 nan 4.420 nan 0.000 0.275 238 P C -0.965 176.471 177.300 0.226 0.000 1.228 238 P CA -0.379 62.796 63.100 0.125 0.000 0.786 238 P CB 0.842 32.630 31.700 0.147 0.000 0.927 239 L N 3.612 124.953 121.223 0.198 0.000 2.356 239 L HA 0.459 4.797 4.340 -0.003 0.000 0.277 239 L C -1.030 175.947 176.870 0.178 0.000 0.996 239 L CA -1.091 53.900 54.840 0.253 0.000 0.822 239 L CB 1.055 43.263 42.059 0.248 0.000 1.256 239 L HN 0.227 nan 8.230 nan 0.000 0.413 240 Y N 5.076 125.443 120.300 0.112 0.000 2.610 240 Y HA 0.379 4.927 4.550 -0.003 0.000 0.332 240 Y C 1.397 177.316 175.900 0.031 0.000 1.201 240 Y CA 1.737 59.877 58.100 0.066 0.000 1.465 240 Y CB 0.891 39.384 38.460 0.056 0.000 1.283 240 Y HN 0.901 nan 8.280 nan 0.000 0.563 241 G N 3.312 111.848 108.800 -0.440 0.000 2.213 241 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.236 241 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.236 241 G C 0.528 175.267 174.900 -0.267 0.000 0.991 241 G CA 0.680 45.632 45.100 -0.246 0.000 0.629 241 G HN 0.624 nan 8.290 nan 0.000 0.517 242 Q N -1.184 118.492 119.800 -0.207 0.000 2.341 242 Q HA 0.335 4.673 4.340 -0.003 0.000 0.173 242 Q C 2.008 177.995 176.000 -0.023 0.000 0.659 242 Q CA 0.473 56.194 55.803 -0.137 0.000 0.776 242 Q CB 0.085 28.752 28.738 -0.119 0.000 1.108 242 Q HN 0.175 nan 8.270 nan 0.000 0.538 243 E N 0.398 120.593 120.200 -0.008 0.000 2.204 243 E HA 0.039 4.387 4.350 -0.003 0.000 0.194 243 E C -0.256 176.325 176.600 -0.031 0.000 0.989 243 E CA 0.802 57.208 56.400 0.009 0.000 0.824 243 E CB 0.282 30.008 29.700 0.043 0.000 0.756 243 E HN 0.162 nan 8.360 nan 0.000 0.477 244 L N 0.291 121.451 121.223 -0.105 0.000 2.409 244 L HA 0.486 4.824 4.340 -0.003 0.000 0.272 244 L C -0.370 176.126 176.870 -0.623 0.000 0.980 244 L CA -0.617 54.115 54.840 -0.181 0.000 0.826 244 L CB 2.162 44.233 42.059 0.020 0.000 1.268 244 L HN -0.023 nan 8.230 nan 0.000 0.407 245 T N -1.901 112.368 114.554 -0.475 0.000 2.671 245 T HA 0.321 4.669 4.350 -0.003 0.000 0.300 245 T C 0.530 175.156 174.700 -0.123 0.000 1.238 245 T CA -0.833 60.945 62.100 -0.536 0.000 1.020 245 T CB 1.705 70.410 68.868 -0.271 0.000 1.503 245 T HN 0.398 nan 8.240 nan 0.000 0.497 246 R N 0.607 121.105 120.500 -0.003 0.000 2.154 246 R HA -0.104 4.234 4.340 -0.003 0.000 0.248 246 R C 1.024 177.308 176.300 -0.026 0.000 1.155 246 R CA 2.341 58.459 56.100 0.029 0.000 0.979 246 R CB -1.066 29.203 30.300 -0.051 0.000 0.869 246 R HN 0.782 nan 8.270 nan 0.000 0.452 247 D N -1.510 118.864 120.400 -0.044 0.000 2.369 247 D HA 0.246 4.884 4.640 -0.003 0.000 0.211 247 D C -0.395 175.887 176.300 -0.030 0.000 1.077 247 D CA 0.164 54.140 54.000 -0.041 0.000 0.842 247 D CB 0.507 41.280 40.800 -0.045 0.000 0.947 247 D HN 0.184 nan 8.370 nan 0.000 0.509 248 I N 0.390 120.939 120.570 -0.034 0.000 2.404 248 I HA 0.234 4.402 4.170 -0.003 0.000 0.293 248 I C 0.234 176.347 176.117 -0.007 0.000 0.992 248 I CA -0.609 60.675 61.300 -0.026 0.000 1.149 248 I CB 2.076 40.053 38.000 -0.038 0.000 1.315 248 I HN -0.282 nan 8.210 nan 0.000 0.446 249 T N 7.581 122.133 114.554 -0.003 0.000 2.897 249 T HA 0.156 4.504 4.350 -0.003 0.000 0.294 249 T C -1.382 173.312 174.700 -0.009 0.000 1.004 249 T CA -1.090 61.012 62.100 0.003 0.000 1.106 249 T CB 1.320 70.188 68.868 -0.000 0.000 0.949 249 T HN 0.446 nan 8.240 nan 0.000 0.520 250 P HA -0.137 nan 4.420 nan 0.000 0.216 250 P C 1.614 178.872 177.300 -0.070 0.000 1.150 250 P CA 1.080 64.151 63.100 -0.047 0.000 0.843 250 P CB 0.002 31.658 31.700 -0.073 0.000 0.787 251 I N 0.731 121.267 120.570 -0.056 0.000 2.142 251 I HA -0.190 3.978 4.170 -0.003 0.000 0.240 251 I C 2.338 178.431 176.117 -0.040 0.000 1.078 251 I CA 1.396 62.661 61.300 -0.058 0.000 1.343 251 I CB -2.060 35.909 38.000 -0.052 0.000 1.046 251 I HN 0.084 nan 8.210 nan 0.000 0.405 252 E N 1.023 121.206 120.200 -0.028 0.000 2.160 252 E HA -0.161 4.187 4.350 -0.003 0.000 0.195 252 E C 2.114 178.705 176.600 -0.015 0.000 0.991 252 E CA 1.396 57.784 56.400 -0.019 0.000 0.810 252 E CB -0.192 29.498 29.700 -0.017 0.000 0.742 252 E HN 0.524 nan 8.360 nan 0.000 0.466 253 A N 0.112 122.923 122.820 -0.016 0.000 2.208 253 A HA 0.234 4.552 4.320 -0.003 0.000 0.209 253 A C 1.716 179.299 177.584 -0.002 0.000 1.161 253 A CA 0.812 52.847 52.037 -0.004 0.000 0.782 253 A CB -0.232 18.772 19.000 0.007 0.000 0.816 253 A HN 0.337 nan 8.150 nan 0.000 0.477 254 G N -0.299 108.489 108.800 -0.019 0.000 2.132 254 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.234 254 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.234 254 G C 0.456 175.327 174.900 -0.049 0.000 0.989 254 G CA 0.327 45.428 45.100 0.001 0.000 0.676 254 G HN 1.308 nan 8.290 nan 0.000 0.522 255 I N -2.458 117.987 120.570 -0.208 0.000 3.816 255 I HA 0.577 4.745 4.170 -0.003 0.000 0.334 255 I C 1.706 177.403 176.117 -0.699 0.000 1.551 255 I CA 0.186 61.083 61.300 -0.673 0.000 1.153 255 I CB 0.123 37.881 38.000 -0.403 0.000 1.197 255 I HN 0.009 nan 8.210 nan 0.000 0.439 256 G N 2.423 111.020 108.800 -0.340 0.000 2.507 256 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.221 256 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.221 256 G C 1.273 176.084 174.900 -0.148 0.000 1.119 256 G CA 1.393 46.379 45.100 -0.190 0.000 0.751 256 G HN 0.722 nan 8.290 nan 0.000 0.574 257 F N 0.877 120.845 119.950 0.029 0.000 2.307 257 F HA 0.188 4.713 4.527 -0.003 0.000 0.301 257 F C 2.331 178.137 175.800 0.010 0.000 1.076 257 F CA 0.428 58.443 58.000 0.024 0.000 1.383 257 F CB -0.646 38.370 39.000 0.028 0.000 1.055 257 F HN 0.166 nan 8.300 nan 0.000 0.526 258 A N 0.305 122.981 122.820 -0.240 0.000 2.275 258 A HA 0.410 4.728 4.320 -0.003 0.000 0.212 258 A C 0.467 177.944 177.584 -0.179 0.000 1.201 258 A CA 0.106 52.060 52.037 -0.137 0.000 0.843 258 A CB -0.569 18.283 19.000 -0.246 0.000 0.873 258 A HN 0.135 nan 8.150 nan 0.000 0.492 259 V N 2.060 121.892 119.914 -0.136 0.000 2.311 259 V HA 0.223 4.341 4.120 -0.003 0.000 0.275 259 V C -0.493 175.612 176.094 0.018 0.000 1.022 259 V CA -0.696 61.550 62.300 -0.090 0.000 0.830 259 V CB 1.097 32.905 31.823 -0.025 0.000 1.012 259 V HN 0.182 nan 8.190 nan 0.000 0.452 260 K N 4.002 124.369 120.400 -0.055 0.000 2.229 260 K HA 0.221 4.539 4.320 -0.003 0.000 0.247 260 K C 1.161 177.850 176.600 0.147 0.000 1.117 260 K CA -0.179 56.132 56.287 0.039 0.000 1.036 260 K CB 0.244 32.711 32.500 -0.055 0.000 1.654 260 K HN 0.950 nan 8.250 nan 0.000 0.405 261 H N -0.556 118.602 119.070 0.145 0.000 2.518 261 H HA 0.064 4.618 4.556 -0.003 0.000 0.289 261 H C 0.642 176.080 175.328 0.184 0.000 1.051 261 H CA 0.816 57.025 56.048 0.269 0.000 1.280 261 H CB 0.393 30.251 29.762 0.160 0.000 1.380 261 H HN 0.021 nan 8.280 nan 0.000 0.566 262 K N 1.181 121.437 120.400 -0.240 0.000 2.387 262 K HA 0.121 4.439 4.320 -0.003 0.000 0.198 262 K C 0.023 176.596 176.600 -0.045 0.000 1.022 262 K CA -0.156 56.017 56.287 -0.189 0.000 1.128 262 K CB 0.445 32.773 32.500 -0.286 0.000 0.853 262 K HN 0.336 nan 8.250 nan 0.000 0.523 263 K N 1.676 122.093 120.400 0.029 0.000 2.578 263 K HA -0.173 4.145 4.320 -0.003 0.000 0.279 263 K C 1.284 177.913 176.600 0.049 0.000 0.983 263 K CA 0.357 56.667 56.287 0.040 0.000 1.078 263 K CB 0.443 32.987 32.500 0.074 0.000 0.852 263 K HN 0.214 nan 8.250 nan 0.000 0.490 264 E N 1.579 121.788 120.200 0.015 0.000 2.150 264 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 264 E C 0.492 177.101 176.600 0.014 0.000 0.985 264 E CA 0.736 57.139 56.400 0.005 0.000 0.814 264 E CB 0.126 29.821 29.700 -0.007 0.000 0.752 264 E HN 0.306 nan 8.360 nan 0.000 0.466 265 S N 0.634 116.353 115.700 0.031 0.000 2.560 265 S HA -0.003 4.465 4.470 -0.003 0.000 0.284 265 S C -0.084 174.559 174.600 0.072 0.000 1.327 265 S CA -0.633 57.587 58.200 0.032 0.000 1.055 265 S CB 0.290 63.505 63.200 0.024 0.000 0.868 265 S HN 0.272 nan 8.310 nan 0.000 0.506 266 D N 2.143 122.531 120.400 -0.021 0.000 2.372 266 D HA 0.417 5.055 4.640 -0.003 0.000 0.243 266 D C -0.424 175.847 176.300 -0.048 0.000 1.121 266 D CA 0.053 53.985 54.000 -0.113 0.000 0.898 266 D CB 0.379 41.065 40.800 -0.190 0.000 1.202 266 D HN 0.430 nan 8.370 nan 0.000 0.428 267 F N -0.141 119.683 119.950 -0.210 0.000 2.613 267 F HA 0.510 5.035 4.527 -0.004 0.000 0.310 267 F C -0.835 174.832 175.800 -0.221 0.000 1.085 267 F CA -1.550 56.303 58.000 -0.244 0.000 0.945 267 F CB 0.268 39.192 39.000 -0.126 0.000 1.298 267 F HN 0.044 nan 8.300 nan 0.000 0.455 268 F N 2.155 122.160 119.950 0.092 0.000 2.590 268 F HA 0.388 4.912 4.527 -0.004 0.000 0.389 268 F C 1.390 177.228 175.800 0.062 0.000 1.049 268 F CA 1.646 59.679 58.000 0.055 0.000 1.199 268 F CB 0.267 39.352 39.000 0.142 0.000 1.058 268 F HN 1.021 nan 8.300 nan 0.000 0.556 269 G N 2.420 111.288 108.800 0.113 0.000 2.195 269 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.224 269 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.224 269 G C 1.293 176.108 174.900 -0.142 0.000 0.990 269 G CA 0.286 45.417 45.100 0.052 0.000 0.639 269 G HN 0.658 nan 8.290 nan 0.000 0.514 270 K N 0.925 120.995 120.400 -0.551 0.000 2.044 270 K HA -0.129 4.189 4.320 -0.003 0.000 0.210 270 K C 2.605 179.015 176.600 -0.317 0.000 1.049 270 K CA 2.393 58.153 56.287 -0.879 0.000 0.927 270 K CB -0.417 31.269 32.500 -1.357 0.000 0.713 270 K HN 0.395 nan 8.250 nan 0.000 0.443 271 S N -0.235 115.334 115.700 -0.219 0.000 2.356 271 S HA -0.114 4.354 4.470 -0.003 0.000 0.223 271 S C 1.924 176.492 174.600 -0.053 0.000 1.032 271 S CA 1.460 59.597 58.200 -0.105 0.000 1.005 271 S CB -0.231 62.922 63.200 -0.079 0.000 0.867 271 S HN 0.255 nan 8.310 nan 0.000 0.449 272 V N 2.187 122.076 119.914 -0.041 0.000 2.307 272 V HA -0.120 3.998 4.120 -0.003 0.000 0.245 272 V C 2.386 178.472 176.094 -0.013 0.000 1.045 272 V CA 1.762 64.053 62.300 -0.015 0.000 1.024 272 V CB -0.679 31.146 31.823 0.004 0.000 0.651 272 V HN 0.479 nan 8.190 nan 0.000 0.449 273 L N -0.313 120.907 121.223 -0.004 0.000 2.141 273 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 273 L C 2.610 179.464 176.870 -0.026 0.000 1.094 273 L CA 1.403 56.250 54.840 0.012 0.000 0.763 273 L CB -0.663 41.453 42.059 0.096 0.000 0.908 273 L HN 0.319 nan 8.230 nan 0.000 0.437 274 S N -0.506 115.197 115.700 0.005 0.000 2.356 274 S HA -0.201 4.267 4.470 -0.003 0.000 0.223 274 S C 1.920 176.501 174.600 -0.032 0.000 1.032 274 S CA 1.186 59.408 58.200 0.038 0.000 1.005 274 S CB -0.221 63.070 63.200 0.153 0.000 0.867 274 S HN 0.394 nan 8.310 nan 0.000 0.449 275 E N 1.532 121.723 120.200 -0.014 0.000 2.058 275 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 275 E C 2.097 178.673 176.600 -0.041 0.000 0.997 275 E CA 1.284 57.673 56.400 -0.018 0.000 0.801 275 E CB -0.236 29.457 29.700 -0.011 0.000 0.746 275 E HN 0.595 nan 8.360 nan 0.000 0.450 276 Q N -0.032 119.738 119.800 -0.050 0.000 2.170 276 Q HA -0.130 4.208 4.340 -0.003 0.000 0.203 276 Q C 2.295 178.242 176.000 -0.088 0.000 0.976 276 Q CA 1.116 56.886 55.803 -0.055 0.000 0.858 276 Q CB -0.027 28.685 28.738 -0.044 0.000 0.907 276 Q HN 0.185 nan 8.270 nan 0.000 0.433 277 K N 0.808 121.111 120.400 -0.162 0.000 2.025 277 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 277 K C 1.941 178.441 176.600 -0.167 0.000 1.049 277 K CA 1.186 57.324 56.287 -0.248 0.000 0.933 277 K CB 0.036 32.171 32.500 -0.608 0.000 0.714 277 K HN 0.264 nan 8.250 nan 0.000 0.438 278 E N 0.917 121.043 120.200 -0.123 0.000 2.005 278 E HA -0.175 4.173 4.350 -0.003 0.000 0.198 278 E C 1.673 178.262 176.600 -0.018 0.000 1.010 278 E CA 1.325 57.711 56.400 -0.023 0.000 0.825 278 E CB -0.111 29.597 29.700 0.014 0.000 0.769 278 E HN 0.227 nan 8.360 nan 0.000 0.456 279 N N -0.307 118.380 118.700 -0.021 0.000 2.422 279 N HA 0.101 4.839 4.740 -0.003 0.000 0.181 279 N C 0.146 175.647 175.510 -0.016 0.000 1.080 279 N CA 0.959 54.002 53.050 -0.012 0.000 0.893 279 N CB 1.002 39.483 38.487 -0.009 0.000 0.973 279 N HN 0.262 nan 8.380 nan 0.000 0.456 280 G N -0.142 108.643 108.800 -0.026 0.000 2.719 280 G HA2 0.138 4.096 3.960 -0.003 0.000 0.686 280 G HA3 0.138 4.096 3.960 -0.003 0.000 0.686 280 G C -0.538 174.349 174.900 -0.023 0.000 1.201 280 G CA -0.472 44.614 45.100 -0.023 0.000 0.768 280 G HN 0.403 nan 8.290 nan 0.000 0.629 281 A N 1.554 124.361 122.820 -0.023 0.000 2.286 281 A HA 0.768 5.086 4.320 -0.003 0.000 0.286 281 A C 1.521 179.096 177.584 -0.016 0.000 1.097 281 A CA 0.628 52.653 52.037 -0.020 0.000 0.821 281 A CB 0.739 19.726 19.000 -0.022 0.000 1.076 281 A HN 1.666 nan 8.150 nan 0.000 0.490 282 K N 0.565 120.956 120.400 -0.015 0.000 2.366 282 K HA 0.002 4.320 4.320 -0.003 0.000 0.198 282 K C -0.017 176.574 176.600 -0.015 0.000 1.044 282 K CA 0.782 57.060 56.287 -0.014 0.000 0.973 282 K CB 0.106 32.597 32.500 -0.014 0.000 0.767 282 K HN 0.653 nan 8.250 nan 0.000 0.475 283 R N 0.590 121.081 120.500 -0.016 0.000 2.750 283 R HA 0.428 4.766 4.340 -0.003 0.000 0.281 283 R C -1.028 175.265 176.300 -0.013 0.000 0.972 283 R CA -0.811 55.279 56.100 -0.016 0.000 0.912 283 R CB 2.027 32.315 30.300 -0.019 0.000 1.187 283 R HN -0.085 nan 8.270 nan 0.000 0.464 284 K N 1.950 122.344 120.400 -0.010 0.000 2.471 284 K HA 0.321 4.639 4.320 -0.003 0.000 0.252 284 K C -0.963 175.634 176.600 -0.004 0.000 0.938 284 K CA -0.715 55.568 56.287 -0.007 0.000 0.796 284 K CB 2.352 34.849 32.500 -0.005 0.000 1.161 284 K HN 0.303 nan 8.250 nan 0.000 0.425 285 L N 5.134 126.355 121.223 -0.003 0.000 2.360 285 L HA 0.270 4.608 4.340 -0.003 0.000 0.276 285 L C -0.288 176.577 176.870 -0.009 0.000 1.121 285 L CA -0.204 54.635 54.840 -0.001 0.000 0.845 285 L CB 0.669 42.728 42.059 0.000 0.000 1.143 285 L HN 0.481 nan 8.230 nan 0.000 0.452 286 V N 2.031 121.943 119.914 -0.003 0.000 3.126 286 V HA 0.848 4.966 4.120 -0.003 0.000 0.314 286 V C 0.116 176.203 176.094 -0.012 0.000 1.138 286 V CA -0.648 61.646 62.300 -0.011 0.000 1.034 286 V CB 1.595 33.425 31.823 0.011 0.000 1.075 286 V HN 0.741 nan 8.190 nan 0.000 0.442 287 G N 1.492 110.269 108.800 -0.038 0.000 2.338 287 G HA2 0.629 4.587 3.960 -0.003 0.000 0.298 287 G HA3 0.629 4.587 3.960 -0.003 0.000 0.298 287 G C -0.899 174.128 174.900 0.212 0.000 1.140 287 G CA -0.692 44.434 45.100 0.043 0.000 0.860 287 G HN 0.798 nan 8.290 nan 0.000 0.470 288 L N 1.731 123.153 121.223 0.332 0.000 2.341 288 L HA 0.529 4.867 4.340 -0.003 0.000 0.278 288 L C 0.290 177.289 176.870 0.215 0.000 1.005 288 L CA -0.820 54.151 54.840 0.219 0.000 0.818 288 L CB 2.025 44.173 42.059 0.148 0.000 1.259 288 L HN 0.840 nan 8.230 nan 0.000 0.418 292 E N 2.752 122.965 120.200 0.021 0.000 2.277 292 E HA 0.423 4.771 4.350 -0.003 0.000 0.266 292 E C -0.970 175.642 176.600 0.020 0.000 0.901 292 E CA -0.976 55.435 56.400 0.018 0.000 0.782 292 E CB 1.847 31.559 29.700 0.019 0.000 1.228 292 E HN 0.069 nan 8.360 nan 0.000 0.424 293 K N 1.201 121.611 120.400 0.016 0.000 2.453 293 K HA 0.280 4.598 4.320 -0.003 0.000 0.280 293 K C -0.023 176.592 176.600 0.024 0.000 1.045 293 K CA 0.267 56.563 56.287 0.016 0.000 1.059 293 K CB 0.328 32.835 32.500 0.012 0.000 0.901 293 K HN 0.703 nan 8.250 nan 0.000 0.475 294 G N 2.386 111.204 108.800 0.030 0.000 2.384 294 G HA2 0.304 4.262 3.960 -0.003 0.000 0.300 294 G HA3 0.304 4.262 3.960 -0.003 0.000 0.300 294 G C -1.666 173.268 174.900 0.056 0.000 1.582 294 G CA -0.990 44.140 45.100 0.049 0.000 0.875 294 G HN 0.338 nan 8.290 nan 0.000 0.628 295 I N 2.939 123.559 120.570 0.084 0.000 2.330 295 I HA 0.368 4.536 4.170 -0.003 0.000 0.286 295 I C -1.905 174.280 176.117 0.113 0.000 1.025 295 I CA -2.028 59.315 61.300 0.073 0.000 1.197 295 I CB 1.960 39.998 38.000 0.062 0.000 1.358 295 I HN 0.188 nan 8.210 nan 0.000 0.467 296 P HA 0.440 nan 4.420 nan 0.000 0.279 296 P C -0.618 176.474 177.300 -0.346 0.000 1.239 296 P CA -0.611 62.448 63.100 -0.068 0.000 0.789 296 P CB 1.351 33.047 31.700 -0.008 0.000 0.933 297 R N -0.083 119.827 120.500 -0.982 0.000 2.888 297 R HA 0.327 4.665 4.340 -0.003 0.000 0.264 297 R C 0.126 176.076 176.300 -0.583 0.000 1.045 297 R CA -0.843 54.821 56.100 -0.728 0.000 0.962 297 R CB 0.672 30.590 30.300 -0.636 0.000 1.210 297 R HN 0.570 nan 8.270 nan 0.000 0.479 298 H N 0.468 119.367 119.070 -0.286 0.000 3.125 298 H HA 0.011 4.564 4.556 -0.004 0.000 0.310 298 H C 0.584 175.879 175.328 -0.056 0.000 0.980 298 H CA 2.282 58.256 56.048 -0.124 0.000 1.422 298 H CB 0.397 30.129 29.762 -0.050 0.000 1.432 298 H HN 0.810 nan 8.280 nan 0.000 0.577 299 G N 4.402 112.921 108.800 -0.469 0.000 2.213 299 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.226 299 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.226 299 G C -0.442 174.509 174.900 0.085 0.000 0.992 299 G CA 0.029 44.956 45.100 -0.290 0.000 0.632 299 G HN 0.596 nan 8.290 nan 0.000 0.511 300 Y N 1.911 122.161 120.300 -0.083 0.000 2.544 300 Y HA 0.494 5.042 4.550 -0.003 0.000 0.330 300 Y C 0.971 176.857 175.900 -0.023 0.000 1.136 300 Y CA -0.991 57.097 58.100 -0.018 0.000 1.417 300 Y CB 0.392 38.864 38.460 0.019 0.000 1.229 300 Y HN 0.402 nan 8.280 nan 0.000 0.532 301 E N 1.839 122.113 120.200 0.122 0.000 2.413 301 E HA 0.308 4.656 4.350 -0.003 0.000 0.263 301 E C -1.207 175.397 176.600 0.006 0.000 1.015 301 E CA -0.136 56.249 56.400 -0.025 0.000 0.916 301 E CB 0.571 30.221 29.700 -0.083 0.000 0.947 301 E HN 0.365 nan 8.360 nan 0.000 0.440 302 V N 5.318 125.146 119.914 -0.143 0.000 2.417 302 V HA 0.410 4.528 4.120 -0.003 0.000 0.291 302 V C -0.671 175.288 176.094 -0.224 0.000 1.024 302 V CA -0.507 61.764 62.300 -0.049 0.000 0.861 302 V CB 0.673 32.492 31.823 -0.006 0.000 0.985 302 V HN 0.541 nan 8.190 nan 0.000 0.436 303 F N 2.546 122.508 119.950 0.021 0.000 2.546 303 F HA 0.656 5.181 4.527 -0.004 0.000 0.320 303 F C 0.150 175.958 175.800 0.013 0.000 1.076 303 F CA -0.443 57.564 58.000 0.012 0.000 0.928 303 F CB 1.999 41.002 39.000 0.006 0.000 1.189 303 F HN 0.358 nan 8.300 nan 0.000 0.465 304 Q N 1.968 121.885 119.800 0.195 0.000 2.331 304 Q HA 0.294 4.632 4.340 -0.003 0.000 0.272 304 Q C -0.801 175.268 176.000 0.115 0.000 1.062 304 Q CA -0.676 55.202 55.803 0.125 0.000 0.806 304 Q CB 1.572 30.352 28.738 0.071 0.000 1.312 304 Q HN 0.746 nan 8.270 nan 0.000 0.431 305 N N 2.172 120.922 118.700 0.083 0.000 2.707 305 N HA -0.268 4.470 4.740 -0.003 0.000 0.253 305 N C 0.504 176.057 175.510 0.072 0.000 0.998 305 N CA 1.546 54.632 53.050 0.060 0.000 0.751 305 N CB -1.159 37.354 38.487 0.043 0.000 0.920 305 N HN 1.068 nan 8.380 nan 0.000 0.539 306 G N -1.457 107.399 108.800 0.094 0.000 2.179 306 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.260 306 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.260 306 G C -0.052 174.979 174.900 0.218 0.000 0.977 306 G CA 0.842 45.992 45.100 0.083 0.000 0.641 306 G HN 0.522 nan 8.290 nan 0.000 0.533 307 K N 0.540 121.102 120.400 0.270 0.000 2.324 307 K HA 0.585 4.903 4.320 -0.003 0.000 0.253 307 K C 0.086 176.780 176.600 0.157 0.000 0.932 307 K CA -0.379 56.047 56.287 0.232 0.000 0.799 307 K CB 2.027 34.586 32.500 0.098 0.000 1.154 307 K HN 0.136 nan 8.250 nan 0.000 0.425 308 S N 0.824 116.467 115.700 -0.094 0.000 2.563 308 S HA 0.032 4.500 4.470 -0.003 0.000 0.284 308 S C 0.772 175.241 174.600 -0.218 0.000 1.331 308 S CA -0.370 57.532 58.200 -0.497 0.000 1.047 308 S CB 0.321 63.210 63.200 -0.519 0.000 0.859 308 S HN 0.505 nan 8.310 nan 0.000 0.514 309 V N 1.510 121.289 119.914 -0.225 0.000 3.382 309 V HA 0.726 4.844 4.120 -0.003 0.000 0.296 309 V C 0.704 176.735 176.094 -0.106 0.000 1.529 309 V CA 0.648 62.882 62.300 -0.110 0.000 1.048 309 V CB -0.480 31.314 31.823 -0.048 0.000 0.878 309 V HN 1.210 nan 8.190 nan 0.000 0.442 310 G N 0.239 108.945 108.800 -0.157 0.000 2.334 310 G HA2 0.267 4.225 3.960 -0.003 0.000 0.249 310 G HA3 0.267 4.225 3.960 -0.003 0.000 0.249 310 G C -1.650 173.179 174.900 -0.119 0.000 1.327 310 G CA -0.487 44.546 45.100 -0.112 0.000 0.979 310 G HN 0.285 nan 8.290 nan 0.000 0.471 311 K N -0.648 119.714 120.400 -0.062 0.000 2.527 311 K HA 0.579 4.897 4.320 -0.003 0.000 0.260 311 K C -0.831 175.769 176.600 0.001 0.000 0.937 311 K CA -0.784 55.479 56.287 -0.040 0.000 0.826 311 K CB 3.065 35.529 32.500 -0.060 0.000 1.359 311 K HN 0.444 nan 8.250 nan 0.000 0.434 312 V N 2.205 122.134 119.914 0.025 0.000 2.572 312 V HA 0.006 4.124 4.120 -0.003 0.000 0.291 312 V C 1.491 177.610 176.094 0.043 0.000 1.039 312 V CA 0.506 62.829 62.300 0.037 0.000 1.055 312 V CB 0.928 32.767 31.823 0.027 0.000 0.969 312 V HN 1.070 nan 8.190 nan 0.000 0.482 313 T N 0.035 114.649 114.554 0.100 0.000 3.018 313 T HA 0.149 4.497 4.350 -0.003 0.000 0.246 313 T C 0.612 175.437 174.700 0.210 0.000 1.026 313 T CA 0.182 62.406 62.100 0.207 0.000 1.081 313 T CB 0.439 69.384 68.868 0.128 0.000 0.970 313 T HN 0.582 nan 8.240 nan 0.000 0.475 314 T N 0.978 115.608 114.554 0.126 0.000 2.952 314 T HA 0.652 5.000 4.350 -0.003 0.000 0.305 314 T C -0.458 174.281 174.700 0.063 0.000 1.064 314 T CA -0.721 61.435 62.100 0.094 0.000 1.008 314 T CB 1.822 70.745 68.868 0.092 0.000 1.078 314 T HN 0.442 nan 8.240 nan 0.000 0.459 315 G N 0.816 109.623 108.800 0.012 0.000 2.379 315 G HA2 0.662 4.620 3.960 -0.003 0.000 0.327 315 G HA3 0.662 4.620 3.960 -0.003 0.000 0.327 315 G C -0.588 174.293 174.900 -0.032 0.000 1.145 315 G CA -0.323 44.757 45.100 -0.034 0.000 0.905 315 G HN 0.785 nan 8.290 nan 0.000 0.466 316 T N -0.387 114.125 114.554 -0.070 0.000 2.647 316 T HA 0.514 4.862 4.350 -0.003 0.000 0.302 316 T C -1.397 173.205 174.700 -0.162 0.000 1.389 316 T CA -0.430 61.613 62.100 -0.095 0.000 1.037 316 T CB 1.388 70.213 68.868 -0.071 0.000 1.755 316 T HN 0.701 nan 8.240 nan 0.000 0.467 317 Q N 0.504 120.198 119.800 -0.178 0.000 2.301 317 Q HA 0.731 5.069 4.340 -0.003 0.000 0.267 317 Q C -1.391 174.429 176.000 -0.299 0.000 1.035 317 Q CA -0.448 55.231 55.803 -0.206 0.000 0.856 317 Q CB 1.938 30.590 28.738 -0.144 0.000 1.337 317 Q HN 0.481 nan 8.270 nan 0.000 0.450 318 S N 3.510 119.040 115.700 -0.284 0.000 2.669 318 S HA 0.447 4.915 4.470 -0.003 0.000 0.315 318 S C -2.211 172.279 174.600 -0.182 0.000 1.106 318 S CA -1.762 56.273 58.200 -0.276 0.000 1.107 318 S CB 0.912 63.966 63.200 -0.243 0.000 0.990 318 S HN 0.640 nan 8.310 nan 0.000 0.471 319 P HA -0.078 nan 4.420 nan 0.000 0.215 319 P C 1.491 178.772 177.300 -0.032 0.000 1.153 319 P CA 1.246 64.265 63.100 -0.134 0.000 0.853 319 P CB -0.009 31.581 31.700 -0.184 0.000 0.788 320 T N -0.046 114.511 114.554 0.005 0.000 2.624 320 T HA -0.168 4.180 4.350 -0.003 0.000 0.268 320 T C 1.636 176.408 174.700 0.120 0.000 1.041 320 T CA 1.397 63.573 62.100 0.127 0.000 1.159 320 T CB -0.917 68.118 68.868 0.278 0.000 0.863 320 T HN 0.105 nan 8.240 nan 0.000 0.434 321 L N -0.206 121.078 121.223 0.103 0.000 2.375 321 L HA 0.278 4.616 4.340 -0.003 0.000 0.215 321 L C 1.968 178.852 176.870 0.023 0.000 1.108 321 L CA 0.469 55.352 54.840 0.071 0.000 0.830 321 L CB -0.479 41.626 42.059 0.076 0.000 0.959 321 L HN 0.506 nan 8.230 nan 0.000 0.457 322 G N 0.795 109.593 108.800 -0.003 0.000 2.176 322 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.252 322 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.252 322 G C 0.051 174.934 174.900 -0.029 0.000 1.024 322 G CA 0.115 45.205 45.100 -0.017 0.000 0.755 322 G HN 0.195 nan 8.290 nan 0.000 0.507 323 K N -0.250 120.120 120.400 -0.049 0.000 2.435 323 K HA 0.323 4.641 4.320 -0.003 0.000 0.251 323 K C -0.119 176.420 176.600 -0.102 0.000 0.954 323 K CA -1.094 55.160 56.287 -0.056 0.000 0.820 323 K CB 1.078 33.557 32.500 -0.036 0.000 1.292 323 K HN 0.101 nan 8.250 nan 0.000 0.436 324 N N 1.555 120.206 118.700 -0.082 0.000 2.412 324 N HA 0.065 4.804 4.740 -0.003 0.000 0.258 324 N C -0.426 175.002 175.510 -0.137 0.000 1.236 324 N CA 0.387 53.378 53.050 -0.098 0.000 0.882 324 N CB 0.527 38.985 38.487 -0.049 0.000 1.066 324 N HN 0.341 nan 8.380 nan 0.000 0.465 325 V N -0.450 119.330 119.914 -0.224 0.000 3.160 325 V HA 0.990 5.108 4.120 -0.003 0.000 0.310 325 V C 0.125 176.107 176.094 -0.186 0.000 1.181 325 V CA -0.964 61.146 62.300 -0.317 0.000 1.047 325 V CB 1.720 32.998 31.823 -0.909 0.000 1.068 325 V HN 0.610 nan 8.190 nan 0.000 0.441 326 G N 0.946 109.758 108.800 0.020 0.000 2.719 326 G HA2 0.631 4.589 3.960 -0.003 0.000 0.298 326 G HA3 0.631 4.589 3.960 -0.003 0.000 0.298 326 G C -2.120 173.007 174.900 0.378 0.000 1.411 326 G CA -0.809 44.389 45.100 0.162 0.000 0.991 326 G HN 0.688 nan 8.290 nan 0.000 0.509 327 L N 1.410 122.810 121.223 0.295 0.000 2.292 327 L HA 0.794 5.132 4.340 -0.003 0.000 0.284 327 L C 0.544 177.484 176.870 0.118 0.000 1.065 327 L CA -0.482 54.472 54.840 0.190 0.000 0.806 327 L CB 1.176 43.319 42.059 0.139 0.000 1.175 327 L HN 0.807 nan 8.230 nan 0.000 0.431 328 A N 3.970 126.841 122.820 0.085 0.000 2.449 328 A HA 0.717 5.035 4.320 -0.003 0.000 0.302 328 A C -1.531 176.073 177.584 0.032 0.000 1.048 328 A CA -0.581 51.491 52.037 0.058 0.000 0.708 328 A CB 1.431 20.467 19.000 0.060 0.000 1.274 328 A HN 0.542 nan 8.150 nan 0.000 0.410 329 L N 3.773 125.007 121.223 0.019 0.000 2.255 329 L HA 0.766 5.104 4.340 -0.003 0.000 0.289 329 L C -0.439 176.424 176.870 -0.011 0.000 1.046 329 L CA -0.136 54.706 54.840 0.003 0.000 0.816 329 L CB 0.208 42.266 42.059 -0.001 0.000 1.197 329 L HN 0.642 nan 8.230 nan 0.000 0.427 330 I N -0.024 120.540 120.570 -0.010 0.000 3.074 330 I HA 0.578 4.746 4.170 -0.003 0.000 0.310 330 I C -0.864 175.242 176.117 -0.018 0.000 1.153 330 I CA -1.046 60.242 61.300 -0.018 0.000 0.993 330 I CB 1.744 39.740 38.000 -0.008 0.000 1.237 330 I HN 0.275 nan 8.210 nan 0.000 0.443 331 D N 2.674 123.061 120.400 -0.023 0.000 2.525 331 D HA 0.040 4.678 4.640 -0.003 0.000 0.235 331 D C 1.196 177.490 176.300 -0.010 0.000 1.137 331 D CA 0.299 54.288 54.000 -0.018 0.000 0.868 331 D CB 1.345 42.133 40.800 -0.019 0.000 1.180 331 D HN 0.662 nan 8.370 nan 0.000 0.465 332 S N 2.253 117.948 115.700 -0.009 0.000 2.400 332 S HA -0.189 4.279 4.470 -0.003 0.000 0.232 332 S C 1.409 176.007 174.600 -0.003 0.000 1.025 332 S CA 0.858 59.055 58.200 -0.006 0.000 0.993 332 S CB -0.049 63.147 63.200 -0.007 0.000 0.808 332 S HN 0.555 nan 8.310 nan 0.000 0.478 333 E N 0.770 120.969 120.200 -0.002 0.000 2.409 333 E HA -0.045 4.303 4.350 -0.003 0.000 0.198 333 E C 0.970 177.572 176.600 0.004 0.000 1.024 333 E CA 1.073 57.473 56.400 0.001 0.000 0.861 333 E CB -0.232 29.468 29.700 0.001 0.000 0.788 333 E HN 0.527 nan 8.360 nan 0.000 0.521 334 T N -0.344 114.212 114.554 0.004 0.000 3.086 334 T HA -0.025 4.323 4.350 -0.003 0.000 0.250 334 T C 1.756 176.461 174.700 0.009 0.000 1.074 334 T CA 0.493 62.599 62.100 0.009 0.000 0.988 334 T CB 0.249 69.123 68.868 0.010 0.000 0.988 334 T HN 0.111 nan 8.240 nan 0.000 0.530 335 S N 1.712 117.415 115.700 0.005 0.000 2.603 335 S HA 0.009 4.477 4.470 -0.003 0.000 0.220 335 S C 0.752 175.355 174.600 0.003 0.000 0.967 335 S CA -0.538 57.665 58.200 0.005 0.000 0.920 335 S CB -0.556 62.645 63.200 0.001 0.000 0.773 335 S HN 0.745 nan 8.310 nan 0.000 0.529 336 E N 1.055 121.257 120.200 0.004 0.000 2.413 336 E HA 0.154 4.502 4.350 -0.003 0.000 0.263 336 E C -0.703 175.898 176.600 0.002 0.000 1.015 336 E CA -0.650 55.750 56.400 0.001 0.000 0.916 336 E CB 0.256 29.957 29.700 0.002 0.000 0.947 336 E HN 0.267 nan 8.360 nan 0.000 0.440 337 I N 3.212 123.779 120.570 -0.004 0.000 2.668 337 I HA 0.128 4.296 4.170 -0.003 0.000 0.285 337 I C 1.471 177.586 176.117 -0.002 0.000 1.168 337 I CA 1.978 63.274 61.300 -0.007 0.000 1.424 337 I CB 0.676 38.664 38.000 -0.020 0.000 1.377 337 I HN 0.922 nan 8.210 nan 0.000 0.560 338 G N 3.236 112.038 108.800 0.004 0.000 2.259 338 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.217 338 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.217 338 G C 0.613 175.522 174.900 0.014 0.000 1.001 338 G CA -0.060 45.044 45.100 0.007 0.000 0.627 338 G HN 0.594 nan 8.290 nan 0.000 0.501 339 T N 1.410 115.973 114.554 0.016 0.000 2.908 339 T HA 0.373 4.721 4.350 -0.003 0.000 0.301 339 T C 0.393 175.110 174.700 0.028 0.000 1.019 339 T CA 0.900 63.012 62.100 0.020 0.000 1.152 339 T CB 1.786 70.666 68.868 0.020 0.000 0.966 339 T HN 1.091 nan 8.240 nan 0.000 0.540 340 V N 6.082 126.014 119.914 0.029 0.000 2.481 340 V HA 0.750 4.868 4.120 -0.003 0.000 0.286 340 V C -0.201 175.920 176.094 0.045 0.000 1.042 340 V CA -0.365 61.956 62.300 0.036 0.000 0.928 340 V CB 1.084 32.925 31.823 0.031 0.000 0.986 340 V HN 0.757 nan 8.190 nan 0.000 0.462 341 V N 3.114 123.062 119.914 0.056 0.000 3.158 341 V HA 0.764 4.882 4.120 -0.003 0.000 0.311 341 V C -1.213 174.934 176.094 0.087 0.000 1.181 341 V CA -0.942 61.402 62.300 0.073 0.000 1.054 341 V CB 2.377 34.243 31.823 0.072 0.000 1.085 341 V HN 0.750 nan 8.190 nan 0.000 0.446 342 D N 1.631 122.105 120.400 0.124 0.000 2.408 342 D HA 0.489 5.127 4.640 -0.003 0.000 0.243 342 D C -0.605 175.812 176.300 0.196 0.000 1.075 342 D CA -0.053 54.028 54.000 0.135 0.000 0.832 342 D CB 2.079 42.950 40.800 0.118 0.000 1.162 342 D HN 0.783 nan 8.370 nan 0.000 0.515 343 V N 1.362 121.371 119.914 0.159 0.000 2.394 343 V HA 0.292 4.410 4.120 -0.003 0.000 0.282 343 V C -0.002 176.196 176.094 0.174 0.000 1.031 343 V CA -0.677 61.739 62.300 0.193 0.000 0.881 343 V CB 1.515 33.446 31.823 0.180 0.000 0.982 343 V HN 0.474 nan 8.190 nan 0.000 0.451 344 E N 5.927 126.245 120.200 0.198 0.000 2.166 344 E HA 0.397 4.745 4.350 -0.003 0.000 0.279 344 E C -0.780 175.754 176.600 -0.110 0.000 1.095 344 E CA -0.097 56.341 56.400 0.063 0.000 0.888 344 E CB 0.500 30.275 29.700 0.125 0.000 1.041 344 E HN 0.795 nan 8.360 nan 0.000 0.414 345 I N 4.805 125.314 120.570 -0.102 0.000 2.418 345 I HA 0.284 4.452 4.170 -0.003 0.000 0.287 345 I C -0.165 175.862 176.117 -0.150 0.000 1.008 345 I CA -1.204 59.990 61.300 -0.178 0.000 1.104 345 I CB 1.536 39.567 38.000 0.051 0.000 1.264 345 I HN 0.496 nan 8.210 nan 0.000 0.438 346 R N 5.209 125.580 120.500 -0.216 0.000 2.470 346 R HA -0.243 4.096 4.340 -0.003 0.000 0.230 346 R C 0.209 176.451 176.300 -0.098 0.000 0.785 346 R CA 0.513 56.530 56.100 -0.138 0.000 0.566 346 R CB -1.455 28.799 30.300 -0.077 0.000 1.388 346 R HN 0.597 nan 8.270 nan 0.000 0.534 347 K N -1.772 118.562 120.400 -0.111 0.000 3.209 347 K HA -0.289 4.029 4.320 -0.003 0.000 0.289 347 K C -0.052 176.495 176.600 -0.089 0.000 1.191 347 K CA 1.832 58.064 56.287 -0.091 0.000 0.851 347 K CB -0.547 31.910 32.500 -0.071 0.000 1.242 347 K HN 0.563 nan 8.250 nan 0.000 0.480 348 K N 1.000 121.349 120.400 -0.085 0.000 2.443 348 K HA 0.397 4.715 4.320 -0.003 0.000 0.252 348 K C -0.931 175.631 176.600 -0.063 0.000 0.933 348 K CA -0.754 55.491 56.287 -0.070 0.000 0.792 348 K CB 1.114 33.586 32.500 -0.046 0.000 1.185 348 K HN 0.019 nan 8.250 nan 0.000 0.425 349 L N 4.497 125.677 121.223 -0.072 0.000 2.278 349 L HA 0.378 4.716 4.340 -0.003 0.000 0.287 349 L C -0.190 176.676 176.870 -0.008 0.000 1.072 349 L CA -0.806 54.006 54.840 -0.046 0.000 0.819 349 L CB 1.287 43.291 42.059 -0.091 0.000 1.176 349 L HN 0.347 nan 8.230 nan 0.000 0.435 350 V N 4.141 124.070 119.914 0.025 0.000 2.555 350 V HA 0.427 4.545 4.120 -0.003 0.000 0.302 350 V C -0.132 175.992 176.094 0.050 0.000 1.038 350 V CA -0.817 61.503 62.300 0.034 0.000 0.887 350 V CB 1.878 33.723 31.823 0.037 0.000 0.991 350 V HN 0.700 nan 8.190 nan 0.000 0.434 351 K N 4.524 124.949 120.400 0.040 0.000 2.295 351 K HA 0.721 5.039 4.320 -0.003 0.000 0.270 351 K C -0.155 176.475 176.600 0.051 0.000 1.011 351 K CA 0.379 56.693 56.287 0.046 0.000 0.953 351 K CB 1.397 33.917 32.500 0.033 0.000 0.956 351 K HN 1.030 nan 8.250 nan 0.000 0.477 352 A N 2.191 125.045 122.820 0.057 0.000 2.539 352 A HA 0.501 4.819 4.320 -0.003 0.000 0.296 352 A C -1.517 176.100 177.584 0.055 0.000 1.073 352 A CA -1.044 51.028 52.037 0.059 0.000 0.700 352 A CB 1.176 20.220 19.000 0.073 0.000 1.296 352 A HN 0.749 nan 8.150 nan 0.000 0.405 353 K N 0.628 121.061 120.400 0.055 0.000 2.450 353 K HA 0.620 4.938 4.320 -0.003 0.000 0.257 353 K C -0.432 176.204 176.600 0.059 0.000 0.953 353 K CA -0.692 55.624 56.287 0.048 0.000 0.844 353 K CB 1.629 34.151 32.500 0.036 0.000 1.103 353 K HN 0.900 nan 8.250 nan 0.000 0.429 354 V N 1.595 121.540 119.914 0.052 0.000 2.529 354 V HA 0.288 4.406 4.120 -0.003 0.000 0.292 354 V C 0.283 176.402 176.094 0.042 0.000 1.028 354 V CA -0.401 61.932 62.300 0.055 0.000 1.074 354 V CB 0.294 32.140 31.823 0.038 0.000 0.958 354 V HN 0.613 nan 8.190 nan 0.000 0.481 355 V N 1.930 121.879 119.914 0.059 0.000 3.103 355 V HA 0.582 4.700 4.120 -0.003 0.000 0.318 355 V C 0.286 176.355 176.094 -0.041 0.000 1.114 355 V CA -1.431 60.882 62.300 0.022 0.000 1.020 355 V CB 1.541 33.410 31.823 0.076 0.000 1.085 355 V HN 1.074 nan 8.190 nan 0.000 0.446 356 K N 1.069 121.397 120.400 -0.120 0.000 2.436 356 K HA 0.330 4.648 4.320 -0.003 0.000 0.282 356 K C -0.428 176.031 176.600 -0.235 0.000 1.044 356 K CA 0.563 56.743 56.287 -0.177 0.000 1.028 356 K CB 0.070 32.432 32.500 -0.230 0.000 0.919 356 K HN 1.070 nan 8.250 nan 0.000 0.474 357 T N 5.242 119.719 114.554 -0.128 0.000 3.041 357 T HA 0.433 4.781 4.350 -0.003 0.000 0.321 357 T C -2.762 171.918 174.700 -0.033 0.000 1.184 357 T CA -1.525 60.545 62.100 -0.051 0.000 1.050 357 T CB 1.405 70.154 68.868 -0.199 0.000 1.159 357 T HN 0.439 nan 8.240 nan 0.000 0.469 358 P HA 0.432 nan 4.420 nan 0.000 0.275 358 P C -0.443 177.007 177.300 0.249 0.000 1.266 358 P CA -0.446 62.740 63.100 0.144 0.000 0.793 358 P CB 0.419 32.154 31.700 0.059 0.000 1.074 359 F N 0.000 119.927 119.950 -0.038 0.000 2.286 359 F HA 0.000 4.528 4.527 0.002 0.000 0.279 359 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 359 F CB 0.000 39.020 39.000 0.033 0.000 1.145 359 F HN 0.000 nan 8.300 nan 0.000 0.574