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 2zh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 K N 0.066 120.440 120.400 -0.042 0.000 2.395 2 K HA 0.602 4.906 4.320 -0.026 0.000 0.247 2 K C 1.140 177.702 176.600 -0.064 0.000 0.973 2 K CA -0.332 55.914 56.287 -0.069 0.000 0.828 2 K CB 2.694 35.158 32.500 -0.059 0.000 1.272 2 K HN -0.150 nan 8.250 nan 0.000 0.439 3 V N 1.927 121.777 119.914 -0.107 0.000 2.311 3 V HA -0.461 3.644 4.120 -0.026 0.000 0.249 3 V C 1.881 177.998 176.094 0.038 0.000 1.042 3 V CA 2.672 64.936 62.300 -0.061 0.000 1.105 3 V CB -1.237 30.551 31.823 -0.058 0.000 0.783 3 V HN 0.944 nan 8.190 nan 0.000 0.486 4 E N -0.162 120.048 120.200 0.017 0.000 2.035 4 E HA -0.259 4.075 4.350 -0.026 0.000 0.204 4 E C 2.213 178.818 176.600 0.008 0.000 1.025 4 E CA 1.564 57.976 56.400 0.020 0.000 0.835 4 E CB -0.377 29.323 29.700 0.000 0.000 0.764 4 E HN 0.747 nan 8.360 nan 0.000 0.457 5 E N 0.832 121.028 120.200 -0.007 0.000 2.068 5 E HA -0.246 4.088 4.350 -0.026 0.000 0.207 5 E C 2.193 178.785 176.600 -0.013 0.000 1.032 5 E CA 1.220 57.612 56.400 -0.014 0.000 0.839 5 E CB -0.549 29.142 29.700 -0.016 0.000 0.758 5 E HN 0.310 nan 8.360 nan 0.000 0.457 6 I N 1.130 121.706 120.570 0.011 0.000 2.163 6 I HA -0.246 3.908 4.170 -0.026 0.000 0.243 6 I C 2.699 178.790 176.117 -0.043 0.000 1.085 6 I CA 1.086 62.405 61.300 0.031 0.000 1.347 6 I CB -1.363 36.719 38.000 0.137 0.000 1.044 6 I HN 0.087 nan 8.210 nan 0.000 0.408 7 L N 0.218 121.438 121.223 -0.005 0.000 2.261 7 L HA -0.201 4.123 4.340 -0.026 0.000 0.216 7 L C 2.611 179.384 176.870 -0.162 0.000 1.114 7 L CA 1.013 55.783 54.840 -0.117 0.000 0.777 7 L CB -0.544 41.527 42.059 0.020 0.000 0.910 7 L HN 0.320 nan 8.230 nan 0.000 0.440 8 E N 0.862 121.003 120.200 -0.098 0.000 2.006 8 E HA -0.190 4.144 4.350 -0.026 0.000 0.192 8 E C 2.120 178.649 176.600 -0.119 0.000 0.993 8 E CA 1.236 57.582 56.400 -0.091 0.000 0.808 8 E CB -0.130 29.536 29.700 -0.056 0.000 0.764 8 E HN 0.516 nan 8.360 nan 0.000 0.449 9 K N 0.930 121.266 120.400 -0.107 0.000 2.211 9 K HA -0.087 4.217 4.320 -0.026 0.000 0.204 9 K C 2.156 178.655 176.600 -0.169 0.000 1.047 9 K CA 1.072 57.296 56.287 -0.104 0.000 0.935 9 K CB -0.178 32.283 32.500 -0.066 0.000 0.728 9 K HN 0.045 nan 8.250 nan 0.000 0.452 10 A N 1.938 124.584 122.820 -0.290 0.000 1.902 10 A HA -0.141 4.164 4.320 -0.026 0.000 0.217 10 A C 2.159 179.529 177.584 -0.357 0.000 1.181 10 A CA 1.216 52.954 52.037 -0.500 0.000 0.623 10 A CB -0.720 17.645 19.000 -1.058 0.000 0.818 10 A HN 0.182 nan 8.150 nan 0.000 0.443 11 L N -0.832 120.223 121.223 -0.279 0.000 2.089 11 L HA -0.283 4.041 4.340 -0.026 0.000 0.213 11 L C 2.557 179.336 176.870 -0.152 0.000 1.079 11 L CA 1.940 56.659 54.840 -0.202 0.000 0.758 11 L CB -0.587 41.380 42.059 -0.154 0.000 0.891 11 L HN 0.521 nan 8.230 nan 0.000 0.433 12 E N -0.006 120.117 120.200 -0.129 0.000 2.209 12 E HA -0.212 4.122 4.350 -0.026 0.000 0.196 12 E C 2.159 178.714 176.600 -0.074 0.000 0.993 12 E CA 0.877 57.225 56.400 -0.087 0.000 0.819 12 E CB 0.052 29.711 29.700 -0.070 0.000 0.745 12 E HN 0.512 nan 8.360 nan 0.000 0.477 13 L N -0.641 120.526 121.223 -0.094 0.000 2.354 13 L HA -0.000 4.324 4.340 -0.026 0.000 0.212 13 L C 2.207 179.046 176.870 -0.052 0.000 1.091 13 L CA 0.334 55.140 54.840 -0.056 0.000 0.828 13 L CB 0.161 42.197 42.059 -0.038 0.000 0.973 13 L HN 0.145 nan 8.230 nan 0.000 0.461 14 V N -3.764 116.093 119.914 -0.095 0.000 3.621 14 V HA 0.238 4.343 4.120 -0.026 0.000 0.263 14 V C 0.788 176.801 176.094 -0.134 0.000 1.272 14 V CA -0.139 62.102 62.300 -0.098 0.000 1.080 14 V CB 0.102 31.855 31.823 -0.117 0.000 0.816 14 V HN 0.008 nan 8.190 nan 0.000 0.451 15 I N 2.704 123.188 120.570 -0.143 0.000 2.342 15 I HA 0.508 4.662 4.170 -0.026 0.000 0.291 15 I C -2.467 173.562 176.117 -0.147 0.000 1.010 15 I CA -2.600 58.588 61.300 -0.186 0.000 1.308 15 I CB 0.549 38.450 38.000 -0.165 0.000 1.400 15 I HN 0.065 nan 8.210 nan 0.000 0.488 16 P HA 0.081 nan 4.420 nan 0.000 0.267 16 P C -1.006 176.286 177.300 -0.013 0.000 1.205 16 P CA -0.266 62.806 63.100 -0.047 0.000 0.765 16 P CB 0.247 31.931 31.700 -0.027 0.000 0.828 17 D N 1.493 121.917 120.400 0.040 0.000 2.344 17 D HA 0.021 4.646 4.640 -0.026 0.000 0.244 17 D C 0.965 177.305 176.300 0.067 0.000 1.134 17 D CA -0.391 53.630 54.000 0.034 0.000 0.930 17 D CB 0.385 41.205 40.800 0.033 0.000 1.175 17 D HN 0.332 nan 8.370 nan 0.000 0.437 18 E N 0.205 120.434 120.200 0.050 0.000 2.132 18 E HA -0.339 3.995 4.350 -0.026 0.000 0.218 18 E C 1.783 178.437 176.600 0.089 0.000 1.058 18 E CA 2.372 58.811 56.400 0.064 0.000 0.882 18 E CB -0.127 29.598 29.700 0.042 0.000 0.774 18 E HN 0.729 nan 8.360 nan 0.000 0.467 19 E N 0.822 121.068 120.200 0.075 0.000 2.160 19 E HA -0.278 4.056 4.350 -0.026 0.000 0.195 19 E C 1.904 178.567 176.600 0.106 0.000 0.991 19 E CA 1.535 57.981 56.400 0.078 0.000 0.810 19 E CB -0.275 29.460 29.700 0.059 0.000 0.742 19 E HN 0.480 nan 8.360 nan 0.000 0.466 20 E N 1.053 121.336 120.200 0.138 0.000 2.158 20 E HA -0.074 4.260 4.350 -0.026 0.000 0.191 20 E C 2.085 178.857 176.600 0.288 0.000 0.982 20 E CA 0.696 57.212 56.400 0.194 0.000 0.823 20 E CB 0.311 30.148 29.700 0.228 0.000 0.766 20 E HN 0.123 nan 8.360 nan 0.000 0.468 21 V N 1.225 121.325 119.914 0.309 0.000 2.407 21 V HA -0.158 3.946 4.120 -0.026 0.000 0.245 21 V C 2.553 178.810 176.094 0.272 0.000 1.041 21 V CA 1.864 64.415 62.300 0.418 0.000 1.040 21 V CB -0.569 31.447 31.823 0.321 0.000 0.671 21 V HN 0.276 nan 8.190 nan 0.000 0.455 22 R N 0.927 121.532 120.500 0.175 0.000 2.091 22 R HA -0.238 4.086 4.340 -0.026 0.000 0.238 22 R C 2.350 178.710 176.300 0.100 0.000 1.136 22 R CA 2.206 58.379 56.100 0.122 0.000 0.959 22 R CB -0.325 30.027 30.300 0.087 0.000 0.856 22 R HN 0.481 nan 8.270 nan 0.000 0.437 23 K N -0.460 119.995 120.400 0.091 0.000 2.032 23 K HA -0.121 4.183 4.320 -0.026 0.000 0.209 23 K C 1.984 178.595 176.600 0.019 0.000 1.048 23 K CA 1.856 58.172 56.287 0.048 0.000 0.927 23 K CB -0.476 32.051 32.500 0.044 0.000 0.712 23 K HN 0.382 nan 8.250 nan 0.000 0.441 24 G N 1.007 109.833 108.800 0.043 0.000 2.402 24 G HA2 -0.217 3.728 3.960 -0.026 0.000 0.216 24 G HA3 -0.217 3.728 3.960 -0.026 0.000 0.216 24 G C 1.465 176.381 174.900 0.026 0.000 1.162 24 G CA 0.274 45.343 45.100 -0.051 0.000 0.777 24 G HN 0.164 nan 8.290 nan 0.000 0.539 25 R N 0.639 121.245 120.500 0.177 0.000 2.070 25 R HA -0.041 4.283 4.340 -0.026 0.000 0.232 25 R C 2.429 178.785 176.300 0.093 0.000 1.138 25 R CA 1.387 57.603 56.100 0.193 0.000 0.936 25 R CB -0.978 29.424 30.300 0.169 0.000 0.839 25 R HN 0.496 nan 8.270 nan 0.000 0.429 26 E N 0.398 120.634 120.200 0.061 0.000 2.171 26 E HA -0.188 4.146 4.350 -0.026 0.000 0.197 26 E C 1.928 178.531 176.600 0.005 0.000 0.997 26 E CA 1.361 57.780 56.400 0.032 0.000 0.810 26 E CB -0.084 29.632 29.700 0.026 0.000 0.738 26 E HN 0.368 nan 8.360 nan 0.000 0.467 27 A N 1.415 124.219 122.820 -0.027 0.000 1.872 27 A HA -0.241 4.063 4.320 -0.026 0.000 0.214 27 A C 2.085 179.637 177.584 -0.053 0.000 1.187 27 A CA 1.592 53.587 52.037 -0.071 0.000 0.614 27 A CB -0.508 18.406 19.000 -0.143 0.000 0.826 27 A HN 0.340 nan 8.150 nan 0.000 0.442 28 E N 0.083 120.261 120.200 -0.037 0.000 2.085 28 E HA -0.303 4.032 4.350 -0.026 0.000 0.194 28 E C 1.835 178.504 176.600 0.116 0.000 0.994 28 E CA 1.750 58.216 56.400 0.111 0.000 0.801 28 E CB -0.232 29.599 29.700 0.218 0.000 0.743 28 E HN 0.605 nan 8.360 nan 0.000 0.453 29 E N 0.977 121.214 120.200 0.062 0.000 2.013 29 E HA -0.298 4.036 4.350 -0.026 0.000 0.202 29 E C 1.967 178.587 176.600 0.033 0.000 1.018 29 E CA 2.031 58.456 56.400 0.041 0.000 0.834 29 E CB -0.423 29.296 29.700 0.032 0.000 0.770 29 E HN 0.310 nan 8.360 nan 0.000 0.459 30 E N -0.135 120.075 120.200 0.016 0.000 2.065 30 E HA -0.234 4.100 4.350 -0.026 0.000 0.201 30 E C 2.014 178.612 176.600 -0.003 0.000 1.016 30 E CA 1.622 58.023 56.400 0.001 0.000 0.818 30 E CB -0.793 28.898 29.700 -0.015 0.000 0.749 30 E HN 0.336 nan 8.360 nan 0.000 0.453 31 L N 0.938 122.158 121.223 -0.006 0.000 1.990 31 L HA -0.212 4.112 4.340 -0.026 0.000 0.213 31 L C 2.341 179.199 176.870 -0.020 0.000 1.072 31 L CA 2.041 56.861 54.840 -0.034 0.000 0.755 31 L CB -0.598 41.437 42.059 -0.039 0.000 0.889 31 L HN 0.115 nan 8.230 nan 0.000 0.432 32 R N -0.616 119.935 120.500 0.085 0.000 2.091 32 R HA -0.167 4.157 4.340 -0.026 0.000 0.238 32 R C 2.335 178.677 176.300 0.071 0.000 1.136 32 R CA 1.832 57.979 56.100 0.078 0.000 0.959 32 R CB -0.398 29.953 30.300 0.085 0.000 0.856 32 R HN 0.469 nan 8.270 nan 0.000 0.437 33 R N 0.166 120.693 120.500 0.045 0.000 2.073 33 R HA -0.100 4.225 4.340 -0.026 0.000 0.234 33 R C 2.426 178.742 176.300 0.027 0.000 1.134 33 R CA 1.524 57.648 56.100 0.040 0.000 0.952 33 R CB -0.244 30.070 30.300 0.023 0.000 0.850 33 R HN 0.224 nan 8.270 nan 0.000 0.433 34 R N 0.475 120.973 120.500 -0.004 0.000 2.096 34 R HA -0.077 4.247 4.340 -0.026 0.000 0.235 34 R C 2.305 178.598 176.300 -0.012 0.000 1.127 34 R CA 1.079 57.169 56.100 -0.017 0.000 0.968 34 R CB -0.416 29.859 30.300 -0.043 0.000 0.861 34 R HN 0.207 nan 8.270 nan 0.000 0.440 35 L N 0.804 122.004 121.223 -0.039 0.000 2.275 35 L HA -0.166 4.158 4.340 -0.026 0.000 0.215 35 L C 1.349 178.312 176.870 0.155 0.000 1.119 35 L CA 0.971 55.805 54.840 -0.009 0.000 0.790 35 L CB -0.173 41.708 42.059 -0.295 0.000 0.919 35 L HN 0.175 nan 8.230 nan 0.000 0.443 36 D N -0.881 119.612 120.400 0.156 0.000 2.201 36 D HA -0.143 4.481 4.640 -0.026 0.000 0.209 36 D C 1.914 178.260 176.300 0.077 0.000 0.961 36 D CA 0.570 54.658 54.000 0.147 0.000 0.861 36 D CB 0.077 40.960 40.800 0.139 0.000 0.997 36 D HN 0.088 nan 8.370 nan 0.000 0.486 37 E N 0.429 120.661 120.200 0.053 0.000 2.463 37 E HA -0.050 4.285 4.350 -0.026 0.000 0.201 37 E C 1.527 178.145 176.600 0.030 0.000 1.045 37 E CA 0.467 56.886 56.400 0.033 0.000 0.872 37 E CB -0.162 29.550 29.700 0.020 0.000 0.797 37 E HN 0.279 nan 8.360 nan 0.000 0.538 38 L N -1.957 119.291 121.223 0.040 0.000 2.701 38 L HA 0.297 4.621 4.340 -0.026 0.000 0.238 38 L C 1.084 177.985 176.870 0.051 0.000 1.106 38 L CA 0.164 55.026 54.840 0.037 0.000 0.898 38 L CB 0.318 42.394 42.059 0.029 0.000 1.188 38 L HN 0.238 nan 8.230 nan 0.000 0.508 39 G N 1.989 110.830 108.800 0.067 0.000 2.371 39 G HA2 -0.223 3.721 3.960 -0.026 0.000 0.299 39 G HA3 -0.223 3.721 3.960 -0.026 0.000 0.299 39 G C -0.054 174.880 174.900 0.057 0.000 1.014 39 G CA 0.292 45.430 45.100 0.063 0.000 1.097 39 G HN 0.112 nan 8.290 nan 0.000 0.512 40 V N -0.583 119.392 119.914 0.101 0.000 2.743 40 V HA 0.428 4.532 4.120 -0.026 0.000 0.301 40 V C 0.859 176.971 176.094 0.031 0.000 1.057 40 V CA -0.865 61.473 62.300 0.063 0.000 1.006 40 V CB 1.977 33.847 31.823 0.079 0.000 1.024 40 V HN 0.434 nan 8.190 nan 0.000 0.473 41 E N 2.345 122.484 120.200 -0.101 0.000 2.052 41 E HA 0.341 4.675 4.350 -0.026 0.000 0.283 41 E C -1.511 175.007 176.600 -0.137 0.000 1.071 41 E CA -0.204 56.086 56.400 -0.183 0.000 0.851 41 E CB 0.487 30.066 29.700 -0.203 0.000 1.066 41 E HN 0.644 nan 8.360 nan 0.000 0.396 42 Y N 0.691 120.958 120.300 -0.056 0.000 2.602 42 Y HA 0.716 5.251 4.550 -0.026 0.000 0.342 42 Y C -1.250 174.707 175.900 0.094 0.000 1.029 42 Y CA -1.415 56.684 58.100 -0.000 0.000 1.080 42 Y CB 1.223 39.707 38.460 0.039 0.000 1.284 42 Y HN 0.050 nan 8.280 nan 0.000 0.485 43 V N 3.101 123.257 119.914 0.403 0.000 2.655 43 V HA 0.471 4.575 4.120 -0.026 0.000 0.301 43 V C -1.858 174.482 176.094 0.411 0.000 1.082 43 V CA -0.892 61.621 62.300 0.354 0.000 0.899 43 V CB 0.916 32.828 31.823 0.149 0.000 1.014 43 V HN 0.662 nan 8.190 nan 0.000 0.429 44 F N 6.901 126.921 119.950 0.116 0.000 2.472 44 F HA 0.598 5.109 4.527 -0.027 0.000 0.364 44 F C 0.631 176.297 175.800 -0.224 0.000 1.090 44 F CA 0.234 58.252 58.000 0.029 0.000 1.188 44 F CB 1.293 40.360 39.000 0.113 0.000 1.105 44 F HN 0.554 nan 8.300 nan 0.000 0.536 45 V N 0.387 120.205 119.914 -0.160 0.000 3.105 45 V HA 1.058 5.162 4.120 -0.026 0.000 0.311 45 V C 0.076 176.057 176.094 -0.189 0.000 1.287 45 V CA -0.471 61.524 62.300 -0.508 0.000 1.066 45 V CB 1.189 32.638 31.823 -0.624 0.000 1.105 45 V HN 1.364 nan 8.190 nan 0.000 0.462 46 G N 0.802 109.531 108.800 -0.118 0.000 2.760 46 G HA2 -0.056 3.888 3.960 -0.026 0.000 0.246 46 G HA3 -0.056 3.888 3.960 -0.026 0.000 0.246 46 G C 0.697 175.700 174.900 0.171 0.000 1.359 46 G CA 0.551 45.684 45.100 0.056 0.000 0.861 46 G HN 2.442 nan 8.290 nan 0.000 0.541 47 S N -1.434 114.407 115.700 0.235 0.000 2.440 47 S HA -0.194 4.260 4.470 -0.026 0.000 0.238 47 S C 1.903 176.741 174.600 0.396 0.000 1.010 47 S CA 2.244 60.634 58.200 0.316 0.000 0.972 47 S CB -0.301 63.119 63.200 0.366 0.000 0.774 47 S HN 1.377 nan 8.310 nan 0.000 0.501 48 Y N 2.567 123.011 120.300 0.239 0.000 2.220 48 Y HA 0.215 4.749 4.550 -0.026 0.000 0.291 48 Y C 2.560 178.625 175.900 0.275 0.000 1.129 48 Y CA 0.694 58.917 58.100 0.205 0.000 1.161 48 Y CB -0.913 37.498 38.460 -0.083 0.000 0.997 48 Y HN 0.295 nan 8.280 nan 0.000 0.522 49 A N 0.372 123.288 122.820 0.160 0.000 2.125 49 A HA -0.090 4.214 4.320 -0.026 0.000 0.219 49 A C 1.909 179.583 177.584 0.150 0.000 1.156 49 A CA 1.408 53.526 52.037 0.136 0.000 0.671 49 A CB -0.408 18.673 19.000 0.135 0.000 0.794 49 A HN 0.550 nan 8.150 nan 0.000 0.459 50 R N -0.923 119.684 120.500 0.178 0.000 2.543 50 R HA 0.140 4.465 4.340 -0.026 0.000 0.323 50 R C -0.439 175.927 176.300 0.109 0.000 1.002 50 R CA -0.196 56.004 56.100 0.166 0.000 1.106 50 R CB 0.192 30.624 30.300 0.221 0.000 1.280 50 R HN 0.388 nan 8.270 nan 0.000 0.549 51 N N 1.739 120.508 118.700 0.116 0.000 2.714 51 N HA -0.150 4.574 4.740 -0.026 0.000 0.252 51 N C 0.198 175.703 175.510 -0.008 0.000 1.014 51 N CA 1.779 54.873 53.050 0.073 0.000 0.735 51 N CB -0.869 37.592 38.487 -0.043 0.000 0.924 51 N HN 0.483 nan 8.380 nan 0.000 0.540 52 T N -4.864 109.764 114.554 0.124 0.000 3.091 52 T HA 0.184 4.518 4.350 -0.026 0.000 0.277 52 T C 0.355 175.135 174.700 0.134 0.000 0.996 52 T CA -0.681 61.467 62.100 0.079 0.000 0.897 52 T CB -0.300 68.655 68.868 0.144 0.000 1.109 52 T HN 0.392 nan 8.240 nan 0.000 0.534 53 W N 2.320 123.668 121.300 0.080 0.000 2.253 53 W HA 0.634 5.279 4.660 -0.025 0.000 0.322 53 W C -0.306 176.252 176.519 0.064 0.000 1.342 53 W CA -2.034 55.373 57.345 0.103 0.000 1.218 53 W CB 0.235 29.786 29.460 0.152 0.000 1.205 53 W HN 0.063 nan 8.180 nan 0.000 0.551 54 L N 4.946 126.269 121.223 0.167 0.000 2.467 54 L HA 0.182 4.506 4.340 -0.026 0.000 0.270 54 L C 0.918 177.849 176.870 0.101 0.000 1.205 54 L CA -0.288 54.563 54.840 0.019 0.000 0.828 54 L CB 0.290 42.343 42.059 -0.009 0.000 1.101 54 L HN 0.659 nan 8.230 nan 0.000 0.479 55 K N 3.126 123.523 120.400 -0.005 0.000 2.527 55 K HA 0.202 4.506 4.320 -0.026 0.000 0.278 55 K C 0.995 177.694 176.600 0.164 0.000 0.981 55 K CA 0.909 57.236 56.287 0.066 0.000 1.009 55 K CB 0.006 32.508 32.500 0.003 0.000 0.895 55 K HN 0.957 nan 8.250 nan 0.000 0.493 56 G N 2.074 111.006 108.800 0.220 0.000 2.175 56 G HA2 -0.266 3.678 3.960 -0.026 0.000 0.265 56 G HA3 -0.266 3.678 3.960 -0.026 0.000 0.265 56 G C 0.122 175.138 174.900 0.193 0.000 0.979 56 G CA 0.708 45.918 45.100 0.182 0.000 0.663 56 G HN 0.543 nan 8.290 nan 0.000 0.533 57 S N -0.348 115.520 115.700 0.281 0.000 2.668 57 S HA 0.407 4.861 4.470 -0.026 0.000 0.244 57 S C 0.117 174.831 174.600 0.191 0.000 1.140 57 S CA -0.450 57.891 58.200 0.234 0.000 1.134 57 S CB 0.690 64.039 63.200 0.250 0.000 0.954 57 S HN 0.665 nan 8.310 nan 0.000 0.490 58 L N 3.188 124.447 121.223 0.061 0.000 2.462 58 L HA 0.393 4.717 4.340 -0.026 0.000 0.272 58 L C 0.107 176.856 176.870 -0.200 0.000 1.166 58 L CA 1.101 55.764 54.840 -0.294 0.000 0.880 58 L CB 0.101 41.980 42.059 -0.299 0.000 1.142 58 L HN 0.338 nan 8.230 nan 0.000 0.473 59 E N 5.180 125.233 120.200 -0.244 0.000 2.406 59 E HA 0.301 4.636 4.350 -0.026 0.000 0.297 59 E C -1.497 174.998 176.600 -0.175 0.000 0.917 59 E CA -0.540 55.773 56.400 -0.145 0.000 0.795 59 E CB 1.077 30.778 29.700 0.002 0.000 1.285 59 E HN 0.650 nan 8.360 nan 0.000 0.400 60 I N 3.434 123.839 120.570 -0.275 0.000 2.396 60 I HA 0.249 4.403 4.170 -0.026 0.000 0.292 60 I C -0.334 175.662 176.117 -0.202 0.000 0.999 60 I CA -0.268 60.852 61.300 -0.301 0.000 1.310 60 I CB 0.976 38.674 38.000 -0.503 0.000 1.404 60 I HN 0.329 nan 8.210 nan 0.000 0.496 61 D N 6.722 127.041 120.400 -0.135 0.000 2.471 61 D HA 0.288 4.912 4.640 -0.026 0.000 0.245 61 D C -0.852 175.372 176.300 -0.127 0.000 1.116 61 D CA -0.242 53.717 54.000 -0.068 0.000 0.853 61 D CB 2.646 43.478 40.800 0.054 0.000 1.123 61 D HN 0.076 nan 8.370 nan 0.000 0.540 62 V N 3.433 123.235 119.914 -0.187 0.000 2.328 62 V HA 0.273 4.377 4.120 -0.026 0.000 0.278 62 V C -0.369 175.774 176.094 0.083 0.000 1.021 62 V CA -0.606 61.553 62.300 -0.235 0.000 0.838 62 V CB 0.554 32.072 31.823 -0.510 0.000 0.999 62 V HN 0.339 nan 8.190 nan 0.000 0.447 63 F N 5.047 124.937 119.950 -0.099 0.000 2.408 63 F HA 0.548 5.059 4.527 -0.026 0.000 0.344 63 F C 0.246 176.016 175.800 -0.050 0.000 1.112 63 F CA -1.044 56.920 58.000 -0.061 0.000 1.096 63 F CB 1.455 40.433 39.000 -0.037 0.000 1.129 63 F HN 0.234 nan 8.300 nan 0.000 0.486 64 L N 5.492 126.673 121.223 -0.070 0.000 2.257 64 L HA 0.311 4.635 4.340 -0.026 0.000 0.290 64 L C -0.797 175.828 176.870 -0.408 0.000 1.044 64 L CA -0.954 53.740 54.840 -0.242 0.000 0.810 64 L CB 0.784 42.649 42.059 -0.323 0.000 1.193 64 L HN 0.289 nan 8.230 nan 0.000 0.425 65 L N 4.417 125.411 121.223 -0.381 0.000 2.319 65 L HA 0.365 4.689 4.340 -0.026 0.000 0.280 65 L C -0.346 176.173 176.870 -0.585 0.000 1.099 65 L CA 0.648 55.298 54.840 -0.317 0.000 0.828 65 L CB 0.182 42.150 42.059 -0.152 0.000 1.150 65 L HN 0.225 nan 8.230 nan 0.000 0.442 66 F N 3.982 123.824 119.950 -0.180 0.000 2.546 66 F HA 0.562 5.073 4.527 -0.026 0.000 0.320 66 F C -1.925 173.746 175.800 -0.216 0.000 1.076 66 F CA -2.607 55.173 58.000 -0.367 0.000 0.928 66 F CB 1.304 40.010 39.000 -0.490 0.000 1.189 66 F HN 0.356 nan 8.300 nan 0.000 0.465 67 P HA 0.058 nan 4.420 nan 0.000 0.267 67 P C 0.466 177.982 177.300 0.361 0.000 1.200 67 P CA 0.283 63.440 63.100 0.094 0.000 0.772 67 P CB 0.674 32.447 31.700 0.122 0.000 0.855 68 E N 1.534 121.899 120.200 0.275 0.000 2.049 68 E HA -0.279 4.055 4.350 -0.026 0.000 0.198 68 E C 1.448 178.160 176.600 0.186 0.000 1.007 68 E CA 1.681 58.170 56.400 0.149 0.000 0.809 68 E CB -0.216 29.506 29.700 0.035 0.000 0.749 68 E HN 0.548 nan 8.360 nan 0.000 0.450 69 E N 0.239 120.584 120.200 0.242 0.000 2.219 69 E HA -0.135 4.199 4.350 -0.026 0.000 0.198 69 E C 0.157 176.935 176.600 0.296 0.000 0.998 69 E CA 0.524 57.053 56.400 0.215 0.000 0.818 69 E CB -0.280 29.523 29.700 0.172 0.000 0.741 69 E HN 0.100 nan 8.360 nan 0.000 0.477 70 F N 1.628 121.685 119.950 0.179 0.000 2.629 70 F HA -0.059 4.453 4.527 -0.026 0.000 0.377 70 F C 1.298 177.194 175.800 0.159 0.000 1.101 70 F CA -0.360 57.717 58.000 0.129 0.000 1.301 70 F CB 0.105 39.144 39.000 0.066 0.000 1.062 70 F HN -0.174 nan 8.300 nan 0.000 0.583 71 S N 3.476 119.253 115.700 0.128 0.000 2.593 71 S HA 0.137 4.592 4.470 -0.026 0.000 0.269 71 S C 1.284 175.940 174.600 0.093 0.000 1.334 71 S CA -0.366 57.886 58.200 0.087 0.000 1.015 71 S CB 0.991 64.185 63.200 -0.010 0.000 0.912 71 S HN 0.807 nan 8.310 nan 0.000 0.541 72 K N 1.265 121.716 120.400 0.084 0.000 2.044 72 K HA -0.250 4.054 4.320 -0.026 0.000 0.210 72 K C 1.380 177.940 176.600 -0.067 0.000 1.049 72 K CA 2.154 58.447 56.287 0.010 0.000 0.927 72 K CB -0.521 31.979 32.500 -0.000 0.000 0.713 72 K HN 0.665 nan 8.250 nan 0.000 0.443 73 E N 1.106 121.281 120.200 -0.042 0.000 2.085 73 E HA -0.166 4.169 4.350 -0.026 0.000 0.194 73 E C 2.103 178.648 176.600 -0.092 0.000 0.994 73 E CA 1.299 57.667 56.400 -0.053 0.000 0.801 73 E CB -0.218 29.461 29.700 -0.033 0.000 0.743 73 E HN 0.370 nan 8.360 nan 0.000 0.453 74 E N 0.137 120.275 120.200 -0.102 0.000 2.085 74 E HA -0.168 4.167 4.350 -0.026 0.000 0.194 74 E C 2.015 178.451 176.600 -0.273 0.000 0.994 74 E CA 0.744 57.062 56.400 -0.136 0.000 0.801 74 E CB -0.148 29.490 29.700 -0.104 0.000 0.743 74 E HN 0.180 nan 8.360 nan 0.000 0.453 75 L N 0.838 121.842 121.223 -0.365 0.000 2.012 75 L HA -0.242 4.082 4.340 -0.026 0.000 0.210 75 L C 2.546 179.208 176.870 -0.347 0.000 1.073 75 L CA 2.107 56.568 54.840 -0.631 0.000 0.748 75 L CB -0.665 41.086 42.059 -0.513 0.000 0.891 75 L HN 0.128 nan 8.230 nan 0.000 0.431 76 R N -0.395 119.987 120.500 -0.197 0.000 2.073 76 R HA -0.082 4.242 4.340 -0.026 0.000 0.229 76 R C 1.910 178.160 176.300 -0.084 0.000 1.120 76 R CA 1.282 57.319 56.100 -0.105 0.000 0.967 76 R CB -1.005 29.259 30.300 -0.060 0.000 0.862 76 R HN 0.356 nan 8.270 nan 0.000 0.436 77 E N 0.586 120.732 120.200 -0.090 0.000 2.017 77 E HA -0.078 4.257 4.350 -0.026 0.000 0.193 77 E C 2.181 178.747 176.600 -0.057 0.000 0.997 77 E CA 1.099 57.462 56.400 -0.062 0.000 0.804 77 E CB -0.089 29.576 29.700 -0.057 0.000 0.757 77 E HN 0.208 nan 8.360 nan 0.000 0.448 78 R N 0.221 120.670 120.500 -0.084 0.000 2.120 78 R HA -0.080 4.244 4.340 -0.026 0.000 0.234 78 R C 2.379 178.707 176.300 0.046 0.000 1.123 78 R CA 1.122 57.210 56.100 -0.021 0.000 0.975 78 R CB -0.740 29.527 30.300 -0.055 0.000 0.866 78 R HN 0.271 nan 8.270 nan 0.000 0.446 79 G N 1.489 110.294 108.800 0.009 0.000 2.421 79 G HA2 -0.252 3.692 3.960 -0.026 0.000 0.216 79 G HA3 -0.252 3.692 3.960 -0.026 0.000 0.216 79 G C 1.415 176.323 174.900 0.012 0.000 1.171 79 G CA 0.421 45.565 45.100 0.072 0.000 0.775 79 G HN 0.240 nan 8.290 nan 0.000 0.543 80 L N 0.591 121.799 121.223 -0.024 0.000 2.056 80 L HA 0.088 4.412 4.340 -0.026 0.000 0.207 80 L C 2.531 179.350 176.870 -0.084 0.000 1.078 80 L CA 2.162 56.974 54.840 -0.047 0.000 0.749 80 L CB -0.693 41.344 42.059 -0.038 0.000 0.901 80 L HN 0.207 nan 8.230 nan 0.000 0.433 81 E N 0.065 120.230 120.200 -0.057 0.000 2.038 81 E HA -0.228 4.106 4.350 -0.026 0.000 0.195 81 E C 2.106 178.662 176.600 -0.073 0.000 1.000 81 E CA 2.264 58.624 56.400 -0.067 0.000 0.803 81 E CB -0.389 29.297 29.700 -0.024 0.000 0.750 81 E HN 0.605 nan 8.360 nan 0.000 0.448 82 I N -0.246 120.309 120.570 -0.024 0.000 2.127 82 I HA -0.243 3.911 4.170 -0.026 0.000 0.241 82 I C 2.429 178.500 176.117 -0.077 0.000 1.075 82 I CA 1.376 62.660 61.300 -0.027 0.000 1.334 82 I CB -0.857 37.153 38.000 0.017 0.000 1.040 82 I HN 0.230 nan 8.210 nan 0.000 0.405 83 G N 0.887 109.638 108.800 -0.081 0.000 2.476 83 G HA2 -0.332 3.612 3.960 -0.026 0.000 0.218 83 G HA3 -0.332 3.612 3.960 -0.026 0.000 0.218 83 G C 1.718 176.518 174.900 -0.167 0.000 1.164 83 G CA 1.140 46.180 45.100 -0.101 0.000 0.768 83 G HN 0.336 nan 8.290 nan 0.000 0.560 84 K N 0.544 120.768 120.400 -0.293 0.000 2.032 84 K HA 0.013 4.317 4.320 -0.026 0.000 0.209 84 K C 2.724 179.158 176.600 -0.276 0.000 1.048 84 K CA 1.280 57.259 56.287 -0.513 0.000 0.927 84 K CB -0.319 31.787 32.500 -0.656 0.000 0.712 84 K HN 0.231 nan 8.250 nan 0.000 0.441 85 A N 0.406 123.119 122.820 -0.180 0.000 2.168 85 A HA -0.048 4.256 4.320 -0.026 0.000 0.215 85 A C 1.820 179.354 177.584 -0.085 0.000 1.152 85 A CA 1.265 53.236 52.037 -0.110 0.000 0.716 85 A CB 0.019 18.973 19.000 -0.077 0.000 0.794 85 A HN 0.280 nan 8.150 nan 0.000 0.465 86 V N -1.217 118.641 119.914 -0.095 0.000 3.635 86 V HA 0.376 4.481 4.120 -0.026 0.000 0.266 86 V C 0.229 176.274 176.094 -0.081 0.000 1.316 86 V CA 0.043 62.293 62.300 -0.084 0.000 1.060 86 V CB -0.001 31.762 31.823 -0.099 0.000 0.820 86 V HN 0.358 nan 8.190 nan 0.000 0.447 87 L N 1.163 122.340 121.223 -0.077 0.000 2.292 87 L HA 0.420 4.744 4.340 -0.026 0.000 0.284 87 L C 1.107 177.969 176.870 -0.013 0.000 1.065 87 L CA -0.446 54.363 54.840 -0.051 0.000 0.806 87 L CB 1.357 43.400 42.059 -0.028 0.000 1.175 87 L HN 0.128 nan 8.230 nan 0.000 0.431 88 D N 0.687 121.075 120.400 -0.019 0.000 2.106 88 D HA -0.111 4.513 4.640 -0.026 0.000 0.191 88 D C 0.218 176.541 176.300 0.038 0.000 0.997 88 D CA 1.483 55.482 54.000 -0.000 0.000 0.834 88 D CB 0.188 40.978 40.800 -0.016 0.000 0.956 88 D HN 0.506 nan 8.370 nan 0.000 0.448 89 S N -1.211 114.514 115.700 0.041 0.000 2.542 89 S HA 0.603 5.058 4.470 -0.026 0.000 0.293 89 S C -0.829 173.848 174.600 0.129 0.000 1.089 89 S CA -1.054 57.189 58.200 0.072 0.000 0.961 89 S CB 1.887 65.095 63.200 0.012 0.000 1.062 89 S HN 0.313 nan 8.310 nan 0.000 0.483 90 Y N -0.602 119.678 120.300 -0.033 0.000 2.470 90 Y HA 0.761 5.295 4.550 -0.026 0.000 0.341 90 Y C -0.971 174.922 175.900 -0.012 0.000 1.021 90 Y CA -0.814 57.265 58.100 -0.034 0.000 1.025 90 Y CB 1.536 39.971 38.460 -0.041 0.000 1.266 90 Y HN 0.762 nan 8.280 nan 0.000 0.448 91 E N 6.185 126.357 120.200 -0.046 0.000 2.409 91 E HA 0.351 4.685 4.350 -0.026 0.000 0.259 91 E C -1.246 175.328 176.600 -0.044 0.000 0.932 91 E CA -0.621 55.704 56.400 -0.125 0.000 0.809 91 E CB 1.062 30.735 29.700 -0.046 0.000 1.341 91 E HN 0.885 nan 8.360 nan 0.000 0.405 92 I N 2.846 123.382 120.570 -0.057 0.000 2.993 92 I HA -0.065 4.090 4.170 -0.026 0.000 0.301 92 I C 0.657 176.603 176.117 -0.286 0.000 1.229 92 I CA 0.873 62.082 61.300 -0.153 0.000 1.435 92 I CB 0.271 38.198 38.000 -0.123 0.000 1.328 92 I HN 0.536 nan 8.210 nan 0.000 0.584 93 R N 3.265 123.372 120.500 -0.654 0.000 2.799 93 R HA 0.604 4.928 4.340 -0.026 0.000 0.270 93 R C -1.764 173.883 176.300 -1.088 0.000 1.010 93 R CA -0.633 55.036 56.100 -0.717 0.000 0.916 93 R CB 1.548 31.315 30.300 -0.888 0.000 1.228 93 R HN 0.349 nan 8.270 nan 0.000 0.469 94 Y N -0.213 119.866 120.300 -0.368 0.000 2.602 94 Y HA 0.873 5.408 4.550 -0.026 0.000 0.342 94 Y C 0.326 176.241 175.900 0.026 0.000 1.029 94 Y CA -0.050 57.954 58.100 -0.160 0.000 1.080 94 Y CB 2.353 40.766 38.460 -0.078 0.000 1.284 94 Y HN 0.764 nan 8.280 nan 0.000 0.485 95 A N 0.435 123.393 122.820 0.230 0.000 5.993 95 A HA 0.273 4.577 4.320 -0.026 0.000 0.146 95 A C 0.908 178.532 177.584 0.067 0.000 0.931 95 A CA 0.076 52.228 52.037 0.191 0.000 1.254 95 A CB -0.238 18.929 19.000 0.278 0.000 2.393 95 A HN 0.679 nan 8.150 nan 0.000 1.132 96 E N -0.490 119.688 120.200 -0.037 0.000 2.118 96 E HA -0.154 4.180 4.350 -0.026 0.000 0.195 96 E C 0.094 176.308 176.600 -0.644 0.000 0.992 96 E CA 1.661 57.864 56.400 -0.329 0.000 0.804 96 E CB -0.085 29.399 29.700 -0.360 0.000 0.741 96 E HN 0.566 nan 8.360 nan 0.000 0.458 97 H N -1.778 117.368 119.070 0.127 0.000 2.977 97 H HA 0.302 4.842 4.556 -0.026 0.000 0.350 97 H C -2.455 172.915 175.328 0.070 0.000 1.238 97 H CA -2.130 53.977 56.048 0.099 0.000 1.124 97 H CB 1.131 30.931 29.762 0.063 0.000 1.866 97 H HN 0.026 nan 8.280 nan 0.000 0.550 98 P HA 0.142 nan 4.420 nan 0.000 0.278 98 P C -1.016 176.214 177.300 -0.116 0.000 1.238 98 P CA 0.068 63.018 63.100 -0.250 0.000 0.794 98 P CB 1.012 32.474 31.700 -0.397 0.000 0.955 99 Y N -0.033 120.128 120.300 -0.232 0.000 2.805 99 Y HA 0.754 5.289 4.550 -0.026 0.000 0.323 99 Y C -1.348 174.472 175.900 -0.133 0.000 1.279 99 Y CA -1.481 56.527 58.100 -0.154 0.000 1.103 99 Y CB 0.405 38.786 38.460 -0.132 0.000 1.324 99 Y HN 0.093 nan 8.280 nan 0.000 0.498 100 V N 0.956 120.972 119.914 0.169 0.000 2.604 100 V HA 0.412 4.516 4.120 -0.026 0.000 0.305 100 V C -1.352 174.884 176.094 0.237 0.000 1.043 100 V CA -0.524 61.829 62.300 0.088 0.000 0.888 100 V CB 1.306 33.163 31.823 0.057 0.000 0.995 100 V HN 0.951 nan 8.190 nan 0.000 0.429 101 H N 1.574 120.684 119.070 0.068 0.000 2.572 101 H HA 0.854 5.394 4.556 -0.026 0.000 0.359 101 H C 0.046 175.404 175.328 0.050 0.000 1.134 101 H CA 0.547 56.651 56.048 0.093 0.000 1.187 101 H CB 2.039 31.861 29.762 0.099 0.000 1.597 101 H HN 0.893 nan 8.280 nan 0.000 0.524 102 G N 1.448 109.898 108.800 -0.584 0.000 2.677 102 G HA2 0.489 4.434 3.960 -0.026 0.000 0.283 102 G HA3 0.489 4.434 3.960 -0.026 0.000 0.283 102 G C -1.794 172.901 174.900 -0.342 0.000 1.221 102 G CA -0.178 44.741 45.100 -0.302 0.000 0.851 102 G HN 0.640 nan 8.290 nan 0.000 0.504 103 V N -0.398 119.410 119.914 -0.177 0.000 2.891 103 V HA 0.647 4.751 4.120 -0.026 0.000 0.304 103 V C -0.866 175.162 176.094 -0.110 0.000 1.171 103 V CA -0.567 61.648 62.300 -0.142 0.000 0.943 103 V CB 1.755 33.529 31.823 -0.081 0.000 1.037 103 V HN 0.703 nan 8.190 nan 0.000 0.427 104 V N 3.598 123.441 119.914 -0.119 0.000 2.656 104 V HA 0.512 4.616 4.120 -0.026 0.000 0.307 104 V C 0.464 176.508 176.094 -0.082 0.000 1.051 104 V CA -1.117 61.126 62.300 -0.096 0.000 0.893 104 V CB 1.879 33.633 31.823 -0.116 0.000 0.999 104 V HN 0.909 nan 8.190 nan 0.000 0.426 105 K N 2.884 123.251 120.400 -0.056 0.000 2.938 105 K HA -0.265 4.040 4.320 -0.026 0.000 0.250 105 K C 0.979 177.554 176.600 -0.042 0.000 0.939 105 K CA 0.841 57.103 56.287 -0.042 0.000 0.694 105 K CB -1.214 31.264 32.500 -0.036 0.000 1.267 105 K HN 1.641 nan 8.250 nan 0.000 0.483 106 G N -0.969 107.804 108.800 -0.045 0.000 2.182 106 G HA2 -0.247 3.698 3.960 -0.026 0.000 0.248 106 G HA3 -0.247 3.698 3.960 -0.026 0.000 0.248 106 G C -0.079 174.788 174.900 -0.054 0.000 1.042 106 G CA 0.119 45.196 45.100 -0.039 0.000 0.775 106 G HN 0.872 nan 8.290 nan 0.000 0.501 107 V N -4.212 115.649 119.914 -0.089 0.000 2.971 107 V HA 0.867 4.971 4.120 -0.026 0.000 0.309 107 V C -0.047 175.961 176.094 -0.144 0.000 1.130 107 V CA -1.690 60.539 62.300 -0.118 0.000 0.964 107 V CB 2.148 33.864 31.823 -0.178 0.000 1.029 107 V HN 0.139 nan 8.190 nan 0.000 0.427 108 E N 1.757 121.883 120.200 -0.122 0.000 2.392 108 E HA 0.533 4.867 4.350 -0.026 0.000 0.264 108 E C -0.651 175.823 176.600 -0.210 0.000 1.024 108 E CA 0.097 56.422 56.400 -0.125 0.000 0.903 108 E CB 1.661 31.384 29.700 0.038 0.000 0.963 108 E HN 0.691 nan 8.360 nan 0.000 0.432 109 V N 3.035 122.750 119.914 -0.331 0.000 2.888 109 V HA 0.227 4.331 4.120 -0.026 0.000 0.309 109 V C -0.753 175.192 176.094 -0.248 0.000 1.114 109 V CA -0.904 61.224 62.300 -0.286 0.000 0.940 109 V CB 2.544 34.193 31.823 -0.291 0.000 1.021 109 V HN 0.516 nan 8.190 nan 0.000 0.426 110 D N 2.562 122.897 120.400 -0.109 0.000 2.481 110 D HA 0.455 5.079 4.640 -0.026 0.000 0.246 110 D C -0.834 175.418 176.300 -0.081 0.000 1.109 110 D CA -0.098 53.904 54.000 0.004 0.000 0.845 110 D CB 2.415 43.225 40.800 0.016 0.000 1.160 110 D HN 0.254 nan 8.370 nan 0.000 0.534 111 V N 3.352 123.240 119.914 -0.043 0.000 2.294 111 V HA 0.261 4.366 4.120 -0.026 0.000 0.272 111 V C 0.355 176.383 176.094 -0.110 0.000 1.027 111 V CA -0.630 61.609 62.300 -0.101 0.000 0.823 111 V CB 1.327 33.099 31.823 -0.085 0.000 1.030 111 V HN 0.230 nan 8.190 nan 0.000 0.457 112 V N 7.572 127.292 119.914 -0.324 0.000 2.630 112 V HA 0.532 4.636 4.120 -0.026 0.000 0.305 112 V C -2.475 173.352 176.094 -0.446 0.000 1.046 112 V CA -2.142 59.864 62.300 -0.491 0.000 0.934 112 V CB 2.302 33.465 31.823 -1.099 0.000 1.003 112 V HN 0.660 nan 8.190 nan 0.000 0.451 113 P HA 0.619 nan 4.420 nan 0.000 0.298 113 P C -1.189 176.034 177.300 -0.128 0.000 1.314 113 P CA -0.355 62.710 63.100 -0.058 0.000 0.854 113 P CB 1.049 32.779 31.700 0.051 0.000 1.019 114 C N 0.911 120.185 119.300 -0.044 0.000 3.318 114 C HA 0.575 5.020 4.460 -0.026 0.000 0.322 114 C C -1.267 173.715 174.990 -0.013 0.000 1.398 114 C CA -1.135 57.870 59.018 -0.022 0.000 1.339 114 C CB 0.374 28.200 27.740 0.143 0.000 1.668 114 C HN 0.444 nan 8.230 nan 0.000 0.462 115 Y N 1.056 121.448 120.300 0.153 0.000 2.350 115 Y HA 0.414 4.948 4.550 -0.026 0.000 0.340 115 Y C 0.969 176.941 175.900 0.120 0.000 1.006 115 Y CA -0.015 58.166 58.100 0.134 0.000 1.166 115 Y CB 0.848 39.380 38.460 0.120 0.000 1.168 115 Y HN 0.685 nan 8.280 nan 0.000 0.502 116 K N 5.753 126.282 120.400 0.215 0.000 2.336 116 K HA 0.258 4.562 4.320 -0.026 0.000 0.290 116 K C -1.214 175.480 176.600 0.158 0.000 1.067 116 K CA 0.174 56.535 56.287 0.123 0.000 0.962 116 K CB -0.167 32.352 32.500 0.031 0.000 1.008 116 K HN 0.702 nan 8.250 nan 0.000 0.467 117 L N 2.752 124.087 121.223 0.186 0.000 2.256 117 L HA 0.563 4.888 4.340 -0.026 0.000 0.261 117 L C -0.786 176.184 176.870 0.167 0.000 1.022 117 L CA -1.342 53.623 54.840 0.208 0.000 0.828 117 L CB 1.527 43.772 42.059 0.311 0.000 1.374 117 L HN 0.368 nan 8.230 nan 0.000 0.436 118 K N 1.067 121.582 120.400 0.193 0.000 2.507 118 K HA 0.437 4.742 4.320 -0.026 0.000 0.252 118 K C -1.655 175.099 176.600 0.258 0.000 0.943 118 K CA -0.232 56.145 56.287 0.151 0.000 0.808 118 K CB 0.987 33.532 32.500 0.075 0.000 1.142 118 K HN 0.434 nan 8.250 nan 0.000 0.426 119 E N 2.958 123.390 120.200 0.388 0.000 7.494 119 E HA -0.128 4.206 4.350 -0.026 0.000 0.356 119 E C -2.240 174.547 176.600 0.312 0.000 0.670 119 E CA 0.267 56.899 56.400 0.387 0.000 1.219 119 E CB -0.820 28.989 29.700 0.182 0.000 0.933 119 E HN 0.516 nan 8.360 nan 0.000 0.264 120 P HA -0.283 nan 4.420 nan 0.000 0.230 120 P C 0.563 177.692 177.300 -0.284 0.000 1.150 120 P CA 1.970 64.795 63.100 -0.457 0.000 0.933 120 P CB 0.214 31.792 31.700 -0.204 0.000 0.785 121 K N -0.795 119.548 120.400 -0.095 0.000 2.187 121 K HA 0.052 4.357 4.320 -0.026 0.000 0.247 121 K C 1.040 177.613 176.600 -0.046 0.000 1.019 121 K CA -0.025 56.224 56.287 -0.062 0.000 0.893 121 K CB -0.363 32.128 32.500 -0.016 0.000 1.025 121 K HN 0.083 nan 8.250 nan 0.000 0.500 122 N N -1.139 117.539 118.700 -0.036 0.000 2.967 122 N HA -0.228 4.497 4.740 -0.026 0.000 0.218 122 N C 0.175 175.660 175.510 -0.042 0.000 0.870 122 N CA 0.700 53.732 53.050 -0.030 0.000 1.030 122 N CB -1.259 37.230 38.487 0.003 0.000 1.027 122 N HN 0.649 nan 8.380 nan 0.000 0.603 123 I N 2.156 122.687 120.570 -0.066 0.000 3.015 123 I HA -0.187 3.967 4.170 -0.026 0.000 0.309 123 I C 1.402 177.512 176.117 -0.011 0.000 1.229 123 I CA 1.338 62.604 61.300 -0.056 0.000 1.430 123 I CB 0.443 38.354 38.000 -0.149 0.000 1.347 123 I HN 0.197 nan 8.210 nan 0.000 0.544 124 K N 3.907 124.331 120.400 0.040 0.000 2.172 124 K HA 0.099 4.403 4.320 -0.026 0.000 0.203 124 K C 0.653 177.334 176.600 0.136 0.000 1.040 124 K CA 0.345 56.667 56.287 0.060 0.000 0.974 124 K CB 0.113 32.626 32.500 0.022 0.000 0.857 124 K HN 0.555 nan 8.250 nan 0.000 0.464 125 S N -0.029 115.795 115.700 0.207 0.000 2.745 125 S HA 0.389 4.843 4.470 -0.026 0.000 0.292 125 S C 0.817 175.511 174.600 0.157 0.000 1.133 125 S CA -0.460 57.895 58.200 0.258 0.000 0.998 125 S CB 1.654 65.076 63.200 0.370 0.000 1.087 125 S HN 0.297 nan 8.310 nan 0.000 0.551 126 A N 0.810 123.710 122.820 0.134 0.000 1.929 126 A HA -0.020 4.284 4.320 -0.026 0.000 0.216 126 A C 2.111 179.747 177.584 0.088 0.000 1.176 126 A CA 1.457 53.539 52.037 0.074 0.000 0.628 126 A CB -1.245 17.792 19.000 0.061 0.000 0.816 126 A HN 1.004 nan 8.150 nan 0.000 0.444 127 V N -1.953 118.057 119.914 0.160 0.000 2.867 127 V HA -0.187 3.917 4.120 -0.026 0.000 0.260 127 V C 1.358 177.628 176.094 0.293 0.000 1.099 127 V CA 2.345 64.797 62.300 0.253 0.000 1.122 127 V CB -0.822 31.142 31.823 0.235 0.000 0.708 127 V HN 0.393 nan 8.190 nan 0.000 0.490 128 D N 0.696 121.221 120.400 0.208 0.000 2.269 128 D HA -0.106 4.518 4.640 -0.026 0.000 0.208 128 D C 2.232 178.626 176.300 0.157 0.000 0.963 128 D CA 1.327 55.465 54.000 0.231 0.000 0.864 128 D CB -0.113 40.821 40.800 0.223 0.000 0.936 128 D HN 0.586 nan 8.370 nan 0.000 0.505 129 R N 0.498 120.976 120.500 -0.037 0.000 2.161 129 R HA -0.047 4.277 4.340 -0.026 0.000 0.213 129 R C 1.730 177.820 176.300 -0.350 0.000 1.055 129 R CA 0.910 56.830 56.100 -0.300 0.000 0.996 129 R CB -0.003 30.039 30.300 -0.430 0.000 0.901 129 R HN -0.049 nan 8.270 nan 0.000 0.456 130 T N 1.706 116.134 114.554 -0.210 0.000 2.665 130 T HA -0.108 4.226 4.350 -0.026 0.000 0.268 130 T C -1.159 173.468 174.700 -0.120 0.000 1.035 130 T CA 1.675 63.632 62.100 -0.238 0.000 1.151 130 T CB -0.974 67.709 68.868 -0.308 0.000 0.862 130 T HN 0.307 nan 8.240 nan 0.000 0.438 131 P HA -0.097 nan 4.420 nan 0.000 0.216 131 P C 1.005 178.375 177.300 0.117 0.000 1.154 131 P CA 1.101 64.229 63.100 0.046 0.000 0.865 131 P CB -0.200 31.557 31.700 0.096 0.000 0.789 132 F N -1.410 118.531 119.950 -0.015 0.000 2.051 132 F HA -0.182 4.329 4.527 -0.027 0.000 0.296 132 F C 2.555 178.461 175.800 0.176 0.000 1.122 132 F CA 1.523 59.559 58.000 0.060 0.000 1.201 132 F CB -1.835 37.170 39.000 0.010 0.000 0.978 132 F HN 0.129 nan 8.300 nan 0.000 0.472 133 H N -2.352 116.858 119.070 0.234 0.000 2.394 133 H HA -0.285 4.256 4.556 -0.025 0.000 0.297 133 H C 2.122 177.581 175.328 0.220 0.000 1.113 133 H CA 1.534 57.638 56.048 0.093 0.000 1.277 133 H CB -0.253 29.300 29.762 -0.348 0.000 1.370 133 H HN 0.281 nan 8.280 nan 0.000 0.506 134 H N 0.945 120.129 119.070 0.191 0.000 2.333 134 H HA -0.061 4.479 4.556 -0.026 0.000 0.302 134 H C 2.116 177.538 175.328 0.157 0.000 1.075 134 H CA 1.188 57.318 56.048 0.136 0.000 1.348 134 H CB 0.199 29.980 29.762 0.032 0.000 1.393 134 H HN -0.027 nan 8.280 nan 0.000 0.509 135 K N 0.027 120.465 120.400 0.063 0.000 2.001 135 K HA -0.212 4.092 4.320 -0.026 0.000 0.214 135 K C 2.242 178.870 176.600 0.047 0.000 1.050 135 K CA 1.560 57.834 56.287 -0.022 0.000 0.934 135 K CB -1.288 31.214 32.500 0.003 0.000 0.718 135 K HN 0.457 nan 8.250 nan 0.000 0.443 136 W N 0.857 122.187 121.300 0.051 0.000 2.364 136 W HA -0.192 4.451 4.660 -0.028 0.000 0.281 136 W C 1.733 178.295 176.519 0.071 0.000 1.219 136 W CA 0.912 58.310 57.345 0.089 0.000 1.220 136 W CB 0.003 29.573 29.460 0.182 0.000 1.127 136 W HN 0.052 nan 8.180 nan 0.000 0.556 137 L N 0.785 122.224 121.223 0.360 0.000 2.416 137 L HA 0.033 4.357 4.340 -0.026 0.000 0.216 137 L C 2.460 179.344 176.870 0.022 0.000 1.098 137 L CA 1.865 56.876 54.840 0.284 0.000 0.840 137 L CB -0.857 41.465 42.059 0.438 0.000 0.981 137 L HN 0.223 nan 8.230 nan 0.000 0.462 138 E N -1.591 118.529 120.200 -0.133 0.000 2.047 138 E HA -0.120 4.214 4.350 -0.026 0.000 0.191 138 E C 2.054 178.579 176.600 -0.125 0.000 0.987 138 E CA 1.142 57.441 56.400 -0.168 0.000 0.799 138 E CB -0.890 28.611 29.700 -0.331 0.000 0.752 138 E HN 0.334 nan 8.360 nan 0.000 0.449 139 G N 1.197 109.900 108.800 -0.162 0.000 2.422 139 G HA2 -0.235 3.709 3.960 -0.026 0.000 0.218 139 G HA3 -0.235 3.709 3.960 -0.026 0.000 0.218 139 G C 1.743 176.551 174.900 -0.153 0.000 1.146 139 G CA 0.688 45.698 45.100 -0.151 0.000 0.769 139 G HN 0.135 nan 8.290 nan 0.000 0.547 140 R N -0.510 119.864 120.500 -0.211 0.000 2.153 140 R HA 0.241 4.565 4.340 -0.026 0.000 0.218 140 R C 2.126 178.382 176.300 -0.074 0.000 1.072 140 R CA 0.327 56.310 56.100 -0.194 0.000 0.990 140 R CB -0.167 29.910 30.300 -0.371 0.000 0.889 140 R HN 0.289 nan 8.270 nan 0.000 0.452 141 I N 1.261 121.816 120.570 -0.025 0.000 3.226 141 I HA -0.020 4.134 4.170 -0.026 0.000 0.277 141 I C 0.139 176.265 176.117 0.015 0.000 1.243 141 I CA 0.350 61.668 61.300 0.031 0.000 1.459 141 I CB -0.135 37.914 38.000 0.083 0.000 1.093 141 I HN -0.036 nan 8.210 nan 0.000 0.453 142 K N 0.796 121.190 120.400 -0.011 0.000 2.530 142 K HA 0.063 4.367 4.320 -0.026 0.000 0.280 142 K C 1.101 177.694 176.600 -0.011 0.000 1.004 142 K CA 1.281 57.560 56.287 -0.014 0.000 1.071 142 K CB -0.000 32.482 32.500 -0.029 0.000 0.876 142 K HN 0.446 nan 8.250 nan 0.000 0.487 143 G N 3.102 111.895 108.800 -0.011 0.000 2.159 143 G HA2 -0.297 3.648 3.960 -0.026 0.000 0.256 143 G HA3 -0.297 3.648 3.960 -0.026 0.000 0.256 143 G C 0.368 175.266 174.900 -0.003 0.000 0.977 143 G CA 0.640 45.733 45.100 -0.012 0.000 0.652 143 G HN 0.662 nan 8.290 nan 0.000 0.531 144 K N -0.004 120.401 120.400 0.008 0.000 2.483 144 K HA 0.120 4.425 4.320 -0.026 0.000 0.206 144 K C 1.860 178.475 176.600 0.024 0.000 1.086 144 K CA 0.307 56.608 56.287 0.024 0.000 1.052 144 K CB 0.433 32.961 32.500 0.047 0.000 0.904 144 K HN 0.417 nan 8.250 nan 0.000 0.557 145 E N 1.506 121.708 120.200 0.004 0.000 2.086 145 E HA -0.254 4.080 4.350 -0.026 0.000 0.200 145 E C 1.023 177.602 176.600 -0.035 0.000 1.012 145 E CA 1.359 57.753 56.400 -0.011 0.000 0.812 145 E CB -0.548 29.126 29.700 -0.045 0.000 0.743 145 E HN 0.217 nan 8.360 nan 0.000 0.453 146 N N 0.971 119.639 118.700 -0.053 0.000 2.364 146 N HA -0.112 4.612 4.740 -0.026 0.000 0.183 146 N C 1.572 177.055 175.510 -0.044 0.000 1.022 146 N CA 0.928 53.934 53.050 -0.074 0.000 0.883 146 N CB -0.019 38.421 38.487 -0.078 0.000 0.965 146 N HN 0.275 nan 8.380 nan 0.000 0.438 147 E N 0.670 120.876 120.200 0.009 0.000 2.076 147 E HA -0.003 4.332 4.350 -0.026 0.000 0.190 147 E C 2.177 178.829 176.600 0.087 0.000 0.979 147 E CA 0.287 56.728 56.400 0.070 0.000 0.807 147 E CB -0.347 29.418 29.700 0.107 0.000 0.761 147 E HN 0.072 nan 8.360 nan 0.000 0.454 148 V N 1.486 121.444 119.914 0.073 0.000 2.490 148 V HA -0.251 3.853 4.120 -0.026 0.000 0.250 148 V C 2.347 178.460 176.094 0.032 0.000 1.061 148 V CA 1.693 64.046 62.300 0.090 0.000 1.064 148 V CB -0.370 31.512 31.823 0.099 0.000 0.670 148 V HN 0.167 nan 8.190 nan 0.000 0.461 149 R N -0.652 119.830 120.500 -0.030 0.000 2.073 149 R HA -0.006 4.318 4.340 -0.026 0.000 0.229 149 R C 2.290 178.524 176.300 -0.110 0.000 1.120 149 R CA 1.141 57.188 56.100 -0.088 0.000 0.967 149 R CB -0.343 29.878 30.300 -0.133 0.000 0.862 149 R HN 0.387 nan 8.270 nan 0.000 0.436 150 L N 0.496 121.627 121.223 -0.152 0.000 2.012 150 L HA -0.225 4.099 4.340 -0.026 0.000 0.210 150 L C 2.365 179.064 176.870 -0.285 0.000 1.073 150 L CA 0.863 55.517 54.840 -0.309 0.000 0.748 150 L CB -0.467 41.249 42.059 -0.571 0.000 0.891 150 L HN 0.209 nan 8.230 nan 0.000 0.431 151 L N 0.087 121.280 121.223 -0.049 0.000 1.994 151 L HA -0.229 4.095 4.340 -0.026 0.000 0.208 151 L C 2.494 179.402 176.870 0.064 0.000 1.071 151 L CA 1.877 56.840 54.840 0.205 0.000 0.745 151 L CB -0.569 41.666 42.059 0.293 0.000 0.892 151 L HN 0.085 nan 8.230 nan 0.000 0.431 152 K N -0.727 119.636 120.400 -0.062 0.000 2.103 152 K HA -0.121 4.183 4.320 -0.026 0.000 0.207 152 K C 1.975 178.387 176.600 -0.313 0.000 1.048 152 K CA 1.202 57.288 56.287 -0.335 0.000 0.930 152 K CB -0.685 31.543 32.500 -0.454 0.000 0.716 152 K HN 0.589 nan 8.250 nan 0.000 0.444 153 G N 0.841 109.564 108.800 -0.129 0.000 2.418 153 G HA2 -0.265 3.679 3.960 -0.026 0.000 0.217 153 G HA3 -0.265 3.679 3.960 -0.026 0.000 0.217 153 G C 1.315 176.209 174.900 -0.009 0.000 1.158 153 G CA 0.392 45.478 45.100 -0.022 0.000 0.771 153 G HN 0.199 nan 8.290 nan 0.000 0.545 154 F N 1.388 121.201 119.950 -0.227 0.000 2.046 154 F HA -0.067 4.446 4.527 -0.023 0.000 0.297 154 F C 2.584 178.272 175.800 -0.186 0.000 1.123 154 F CA 1.491 59.249 58.000 -0.402 0.000 1.199 154 F CB -0.416 38.413 39.000 -0.285 0.000 0.972 154 F HN 0.051 nan 8.300 nan 0.000 0.474 155 L N 0.030 121.255 121.223 0.003 0.000 1.989 155 L HA -0.263 4.061 4.340 -0.026 0.000 0.211 155 L C 2.468 179.320 176.870 -0.030 0.000 1.071 155 L CA 2.007 56.807 54.840 -0.067 0.000 0.749 155 L CB -0.940 41.086 42.059 -0.056 0.000 0.890 155 L HN 0.080 nan 8.230 nan 0.000 0.431 156 K N 0.592 120.988 120.400 -0.007 0.000 2.074 156 K HA -0.197 4.107 4.320 -0.026 0.000 0.209 156 K C 2.010 178.598 176.600 -0.019 0.000 1.048 156 K CA 1.607 57.925 56.287 0.051 0.000 0.926 156 K CB -0.315 32.166 32.500 -0.033 0.000 0.713 156 K HN 0.278 nan 8.250 nan 0.000 0.444 157 A N 0.478 123.238 122.820 -0.099 0.000 2.067 157 A HA -0.082 4.223 4.320 -0.026 0.000 0.219 157 A C 0.949 178.433 177.584 -0.166 0.000 1.158 157 A CA 1.446 53.406 52.037 -0.128 0.000 0.661 157 A CB -0.291 18.606 19.000 -0.172 0.000 0.801 157 A HN 0.466 nan 8.150 nan 0.000 0.452 158 N N -0.527 118.058 118.700 -0.193 0.000 2.389 158 N HA 0.222 4.946 4.740 -0.026 0.000 0.260 158 N C 0.715 176.181 175.510 -0.073 0.000 1.191 158 N CA 0.526 53.474 53.050 -0.170 0.000 0.885 158 N CB 0.593 38.929 38.487 -0.252 0.000 1.162 158 N HN 0.471 nan 8.380 nan 0.000 0.512 159 G N 2.158 110.937 108.800 -0.036 0.000 2.361 159 G HA2 -0.266 3.679 3.960 -0.026 0.000 0.294 159 G HA3 -0.266 3.679 3.960 -0.026 0.000 0.294 159 G C 0.481 175.400 174.900 0.030 0.000 1.004 159 G CA 0.731 45.834 45.100 0.006 0.000 0.870 159 G HN 0.628 nan 8.290 nan 0.000 0.510 160 I N -4.590 116.012 120.570 0.053 0.000 3.241 160 I HA 0.485 4.639 4.170 -0.026 0.000 0.333 160 I C 0.963 177.173 176.117 0.154 0.000 1.534 160 I CA -0.993 60.364 61.300 0.095 0.000 0.979 160 I CB 0.136 38.203 38.000 0.112 0.000 1.497 160 I HN 0.011 nan 8.210 nan 0.000 0.530 161 Y N 2.091 122.405 120.300 0.022 0.000 2.497 161 Y HA 0.565 5.099 4.550 -0.027 0.000 0.265 161 Y C 1.294 177.238 175.900 0.073 0.000 1.111 161 Y CA -0.557 57.569 58.100 0.042 0.000 1.288 161 Y CB 0.260 38.731 38.460 0.019 0.000 1.082 161 Y HN 0.221 nan 8.280 nan 0.000 0.536 162 G N -0.309 108.329 108.800 -0.270 0.000 2.504 162 G HA2 0.445 4.389 3.960 -0.026 0.000 0.288 162 G HA3 0.445 4.389 3.960 -0.026 0.000 0.288 162 G C 0.110 174.875 174.900 -0.224 0.000 1.182 162 G CA -0.156 44.732 45.100 -0.353 0.000 0.894 162 G HN 0.375 nan 8.290 nan 0.000 0.521 163 A N -0.077 122.613 122.820 -0.217 0.000 2.470 163 A HA 0.317 4.621 4.320 -0.026 0.000 0.251 163 A C 0.970 178.423 177.584 -0.219 0.000 1.245 163 A CA -0.054 51.868 52.037 -0.192 0.000 0.932 163 A CB -0.111 18.793 19.000 -0.161 0.000 1.037 163 A HN 0.662 nan 8.150 nan 0.000 0.522 164 E N -0.548 119.547 120.200 -0.174 0.000 2.349 164 E HA 0.101 4.435 4.350 -0.026 0.000 0.262 164 E C -0.187 176.322 176.600 -0.151 0.000 1.088 164 E CA -0.542 55.772 56.400 -0.143 0.000 0.899 164 E CB 0.271 29.935 29.700 -0.060 0.000 1.044 164 E HN 0.385 nan 8.360 nan 0.000 0.420 165 Y N 0.569 120.841 120.300 -0.047 0.000 2.446 165 Y HA -0.187 4.348 4.550 -0.026 0.000 0.287 165 Y C 2.416 178.262 175.900 -0.089 0.000 1.159 165 Y CA 1.764 59.844 58.100 -0.033 0.000 1.297 165 Y CB -0.060 38.410 38.460 0.017 0.000 0.974 165 Y HN 0.506 nan 8.280 nan 0.000 0.557 166 K N -0.312 120.028 120.400 -0.101 0.000 2.487 166 K HA 0.033 4.337 4.320 -0.026 0.000 0.192 166 K C 0.632 177.118 176.600 -0.190 0.000 1.027 166 K CA 0.616 56.653 56.287 -0.417 0.000 1.054 166 K CB 0.279 32.351 32.500 -0.713 0.000 0.824 166 K HN 0.195 nan 8.250 nan 0.000 0.510 167 V N -0.760 119.100 119.914 -0.091 0.000 3.193 167 V HA 0.108 4.212 4.120 -0.026 0.000 0.237 167 V C 0.116 176.190 176.094 -0.034 0.000 1.447 167 V CA -0.353 61.915 62.300 -0.054 0.000 1.227 167 V CB 0.053 31.836 31.823 -0.066 0.000 1.040 167 V HN 0.252 nan 8.190 nan 0.000 0.458 168 R N 1.050 121.504 120.500 -0.076 0.000 3.251 168 R HA -0.179 4.145 4.340 -0.026 0.000 0.249 168 R C 0.637 176.890 176.300 -0.079 0.000 0.949 168 R CA 0.514 56.552 56.100 -0.102 0.000 0.645 168 R CB -1.569 28.709 30.300 -0.036 0.000 1.065 168 R HN 0.684 nan 8.270 nan 0.000 0.452 169 G N -0.290 108.471 108.800 -0.065 0.000 3.247 169 G HA2 0.597 4.541 3.960 -0.026 0.000 0.163 169 G HA3 0.597 4.541 3.960 -0.026 0.000 0.163 169 G C -0.823 174.064 174.900 -0.022 0.000 1.206 169 G CA -0.664 44.464 45.100 0.047 0.000 0.918 169 G HN 0.074 nan 8.290 nan 0.000 0.625 170 F N 1.516 121.393 119.950 -0.122 0.000 2.415 170 F HA 0.498 5.008 4.527 -0.027 0.000 0.348 170 F C 1.076 176.795 175.800 -0.136 0.000 1.119 170 F CA -1.194 56.751 58.000 -0.092 0.000 1.069 170 F CB 1.655 40.632 39.000 -0.037 0.000 1.124 170 F HN 0.341 nan 8.300 nan 0.000 0.472 171 S N 1.180 116.894 115.700 0.023 0.000 2.617 171 S HA 0.401 4.855 4.470 -0.026 0.000 0.269 171 S C 1.382 176.062 174.600 0.135 0.000 1.292 171 S CA -0.277 57.910 58.200 -0.022 0.000 1.010 171 S CB 1.363 64.566 63.200 0.005 0.000 0.944 171 S HN 0.841 nan 8.310 nan 0.000 0.536 172 G N 0.520 109.417 108.800 0.161 0.000 2.469 172 G HA2 -0.265 3.680 3.960 -0.026 0.000 0.220 172 G HA3 -0.265 3.680 3.960 -0.026 0.000 0.220 172 G C 1.122 176.209 174.900 0.311 0.000 1.136 172 G CA 1.159 46.460 45.100 0.335 0.000 0.759 172 G HN 0.857 nan 8.290 nan 0.000 0.562 173 Y N 0.901 121.264 120.300 0.106 0.000 2.145 173 Y HA -0.039 4.496 4.550 -0.024 0.000 0.286 173 Y C 2.458 178.392 175.900 0.056 0.000 1.145 173 Y CA 1.250 59.383 58.100 0.055 0.000 1.148 173 Y CB -0.642 37.792 38.460 -0.044 0.000 0.981 173 Y HN 0.130 nan 8.280 nan 0.000 0.507 174 L N -0.021 121.210 121.223 0.013 0.000 2.043 174 L HA -0.248 4.076 4.340 -0.026 0.000 0.212 174 L C 2.430 179.349 176.870 0.081 0.000 1.075 174 L CA 2.012 56.808 54.840 -0.073 0.000 0.752 174 L CB -1.364 40.702 42.059 0.012 0.000 0.891 174 L HN 0.438 nan 8.230 nan 0.000 0.432 175 C N -0.286 119.142 119.300 0.212 0.000 2.413 175 C HA -0.169 4.275 4.460 -0.026 0.000 0.276 175 C C 2.582 177.695 174.990 0.206 0.000 1.236 175 C CA 1.133 60.304 59.018 0.254 0.000 1.735 175 C CB -0.989 26.925 27.740 0.290 0.000 2.031 175 C HN 0.603 nan 8.230 nan 0.000 0.474 176 E N 0.549 120.858 120.200 0.182 0.000 2.031 176 E HA -0.163 4.172 4.350 -0.026 0.000 0.193 176 E C 2.157 178.847 176.600 0.151 0.000 0.994 176 E CA 1.017 57.526 56.400 0.182 0.000 0.800 176 E CB -0.282 29.552 29.700 0.224 0.000 0.752 176 E HN 0.592 nan 8.360 nan 0.000 0.447 177 L N 0.854 122.090 121.223 0.022 0.000 2.051 177 L HA -0.276 4.049 4.340 -0.026 0.000 0.214 177 L C 2.578 179.506 176.870 0.096 0.000 1.076 177 L CA 1.156 55.983 54.840 -0.021 0.000 0.758 177 L CB -0.624 41.233 42.059 -0.337 0.000 0.890 177 L HN 0.229 nan 8.230 nan 0.000 0.433 178 L N -0.731 120.574 121.223 0.137 0.000 1.989 178 L HA -0.264 4.060 4.340 -0.026 0.000 0.211 178 L C 2.607 179.674 176.870 0.328 0.000 1.071 178 L CA 1.105 56.105 54.840 0.268 0.000 0.749 178 L CB -0.452 41.861 42.059 0.422 0.000 0.890 178 L HN 0.228 nan 8.230 nan 0.000 0.431 179 I N -0.389 120.350 120.570 0.282 0.000 2.208 179 I HA -0.240 3.915 4.170 -0.026 0.000 0.245 179 I C 2.519 178.770 176.117 0.223 0.000 1.097 179 I CA 1.415 62.869 61.300 0.257 0.000 1.363 179 I CB -0.972 37.150 38.000 0.204 0.000 1.051 179 I HN 0.080 nan 8.210 nan 0.000 0.413 180 V N 0.088 120.129 119.914 0.212 0.000 2.867 180 V HA -0.262 3.842 4.120 -0.026 0.000 0.260 180 V C 2.138 178.346 176.094 0.191 0.000 1.099 180 V CA 1.470 63.885 62.300 0.191 0.000 1.122 180 V CB -0.839 31.140 31.823 0.259 0.000 0.708 180 V HN 0.294 nan 8.190 nan 0.000 0.490 181 F N -0.894 119.064 119.950 0.014 0.000 2.343 181 F HA 0.062 4.571 4.527 -0.030 0.000 0.286 181 F C 2.030 177.736 175.800 -0.157 0.000 1.057 181 F CA 1.005 58.926 58.000 -0.131 0.000 1.365 181 F CB 0.092 38.897 39.000 -0.325 0.000 1.114 181 F HN 0.098 nan 8.300 nan 0.000 0.545 182 Y N 0.202 120.728 120.300 0.377 0.000 2.517 182 Y HA 0.291 4.828 4.550 -0.021 0.000 0.281 182 Y C 2.082 178.038 175.900 0.094 0.000 1.125 182 Y CA 0.479 58.715 58.100 0.225 0.000 1.283 182 Y CB -0.099 38.508 38.460 0.244 0.000 1.042 182 Y HN 0.276 nan 8.280 nan 0.000 0.547 183 G N -0.298 108.636 108.800 0.224 0.000 2.258 183 G HA2 -0.216 3.728 3.960 -0.026 0.000 0.233 183 G HA3 -0.216 3.728 3.960 -0.026 0.000 0.233 183 G C 0.302 175.278 174.900 0.128 0.000 1.006 183 G CA 0.315 45.494 45.100 0.132 0.000 0.620 183 G HN 0.784 nan 8.290 nan 0.000 0.511 184 S N -1.883 113.914 115.700 0.162 0.000 2.656 184 S HA 0.545 5.000 4.470 -0.026 0.000 0.265 184 S C 0.337 175.025 174.600 0.146 0.000 1.110 184 S CA 0.328 58.615 58.200 0.144 0.000 0.821 184 S CB 0.368 63.629 63.200 0.102 0.000 1.099 184 S HN 1.349 nan 8.310 nan 0.000 0.471 185 F N 1.045 121.009 119.950 0.023 0.000 2.069 185 F HA -0.028 4.488 4.527 -0.020 0.000 0.298 185 F C 1.972 177.715 175.800 -0.095 0.000 1.113 185 F CA 2.089 60.070 58.000 -0.032 0.000 1.214 185 F CB -0.323 38.647 39.000 -0.050 0.000 0.978 185 F HN 0.564 nan 8.300 nan 0.000 0.474 186 L N 0.990 122.077 121.223 -0.226 0.000 2.013 186 L HA -0.233 4.091 4.340 -0.026 0.000 0.212 186 L C 2.341 179.000 176.870 -0.352 0.000 1.073 186 L CA 1.917 56.557 54.840 -0.334 0.000 0.753 186 L CB -0.973 41.049 42.059 -0.062 0.000 0.890 186 L HN 0.156 nan 8.230 nan 0.000 0.432 187 E N -0.896 119.185 120.200 -0.200 0.000 2.110 187 E HA -0.156 4.178 4.350 -0.026 0.000 0.193 187 E C 2.120 178.475 176.600 -0.409 0.000 0.988 187 E CA 1.645 57.929 56.400 -0.194 0.000 0.804 187 E CB -0.514 29.187 29.700 0.002 0.000 0.745 187 E HN 0.540 nan 8.360 nan 0.000 0.458 188 T N 1.077 115.422 114.554 -0.347 0.000 2.708 188 T HA -0.103 4.231 4.350 -0.026 0.000 0.266 188 T C 2.161 176.444 174.700 -0.695 0.000 1.037 188 T CA 1.330 63.164 62.100 -0.443 0.000 1.146 188 T CB -0.316 68.531 68.868 -0.035 0.000 0.865 188 T HN -0.032 nan 8.240 nan 0.000 0.435 189 V N 1.507 120.951 119.914 -0.784 0.000 2.261 189 V HA -0.203 3.902 4.120 -0.026 0.000 0.246 189 V C 2.538 178.211 176.094 -0.702 0.000 1.047 189 V CA 1.638 63.408 62.300 -0.883 0.000 1.015 189 V CB -0.512 30.649 31.823 -1.104 0.000 0.642 189 V HN 0.451 nan 8.190 nan 0.000 0.446 190 K N 0.143 120.210 120.400 -0.556 0.000 2.044 190 K HA -0.219 4.085 4.320 -0.026 0.000 0.210 190 K C 1.994 178.330 176.600 -0.440 0.000 1.049 190 K CA 1.918 57.958 56.287 -0.413 0.000 0.927 190 K CB -0.351 31.969 32.500 -0.301 0.000 0.713 190 K HN 0.512 nan 8.250 nan 0.000 0.443 191 N N 0.360 118.715 118.700 -0.575 0.000 2.300 191 N HA -0.076 4.648 4.740 -0.026 0.000 0.179 191 N C 1.755 176.840 175.510 -0.708 0.000 1.016 191 N CA 0.850 53.577 53.050 -0.540 0.000 0.876 191 N CB -0.027 38.040 38.487 -0.701 0.000 0.979 191 N HN 0.162 nan 8.380 nan 0.000 0.432 192 A N 1.985 124.135 122.820 -1.117 0.000 2.024 192 A HA -0.140 4.164 4.320 -0.026 0.000 0.220 192 A C 2.169 179.274 177.584 -0.799 0.000 1.164 192 A CA 1.005 52.048 52.037 -1.656 0.000 0.643 192 A CB -0.424 17.602 19.000 -1.624 0.000 0.806 192 A HN 0.257 nan 8.150 nan 0.000 0.451 193 R N -0.757 119.424 120.500 -0.532 0.000 2.120 193 R HA -0.064 4.261 4.340 -0.026 0.000 0.234 193 R C 1.451 177.682 176.300 -0.114 0.000 1.123 193 R CA 1.169 57.099 56.100 -0.283 0.000 0.975 193 R CB -0.161 29.991 30.300 -0.247 0.000 0.866 193 R HN 0.367 nan 8.270 nan 0.000 0.446 194 R N -0.539 119.912 120.500 -0.083 0.000 2.317 194 R HA 0.032 4.356 4.340 -0.026 0.000 0.208 194 R C -0.153 176.300 176.300 0.256 0.000 0.914 194 R CA -0.004 56.139 56.100 0.071 0.000 1.060 194 R CB 0.112 30.452 30.300 0.068 0.000 1.015 194 R HN 0.077 nan 8.270 nan 0.000 0.498 195 W N 2.225 123.587 121.300 0.103 0.000 2.137 195 W HA 0.109 4.757 4.660 -0.020 0.000 0.344 195 W C 1.282 177.904 176.519 0.172 0.000 1.286 195 W CA -0.170 57.292 57.345 0.195 0.000 1.240 195 W CB 0.312 29.952 29.460 0.301 0.000 1.141 195 W HN -0.048 nan 8.180 nan 0.000 0.579 196 T N -1.102 113.698 114.554 0.410 0.000 2.812 196 T HA 0.420 4.754 4.350 -0.026 0.000 0.294 196 T C 0.758 175.622 174.700 0.272 0.000 1.159 196 T CA -0.983 61.277 62.100 0.267 0.000 1.008 196 T CB 1.645 70.624 68.868 0.186 0.000 1.289 196 T HN 0.537 nan 8.240 nan 0.000 0.514 197 R N -0.015 120.598 120.500 0.189 0.000 2.339 197 R HA 0.145 4.469 4.340 -0.026 0.000 0.199 197 R C 0.757 177.160 176.300 0.172 0.000 1.018 197 R CA 0.136 56.341 56.100 0.175 0.000 1.036 197 R CB -0.098 30.266 30.300 0.106 0.000 0.899 197 R HN 0.252 nan 8.270 nan 0.000 0.473 198 R N 0.943 121.528 120.500 0.143 0.000 2.546 198 R HA 0.192 4.517 4.340 -0.026 0.000 0.320 198 R C -0.464 175.861 176.300 0.043 0.000 1.021 198 R CA 0.020 56.172 56.100 0.086 0.000 1.088 198 R CB 0.960 31.299 30.300 0.064 0.000 1.278 198 R HN 0.056 nan 8.270 nan 0.000 0.557 199 T N 1.059 115.642 114.554 0.048 0.000 2.832 199 T HA 0.335 4.669 4.350 -0.026 0.000 0.296 199 T C 0.044 174.523 174.700 -0.368 0.000 0.968 199 T CA -0.026 62.006 62.100 -0.113 0.000 1.107 199 T CB 1.946 70.756 68.868 -0.096 0.000 0.916 199 T HN -0.237 nan 8.240 nan 0.000 0.517 200 V N 5.134 124.871 119.914 -0.296 0.000 2.495 200 V HA 0.497 4.601 4.120 -0.026 0.000 0.298 200 V C -0.197 175.687 176.094 -0.351 0.000 1.031 200 V CA -0.794 61.315 62.300 -0.318 0.000 0.871 200 V CB 1.628 33.326 31.823 -0.208 0.000 0.988 200 V HN 0.785 nan 8.190 nan 0.000 0.432 201 I N 3.762 124.062 120.570 -0.450 0.000 2.390 201 I HA 0.350 4.504 4.170 -0.026 0.000 0.283 201 I C -0.592 175.318 176.117 -0.344 0.000 1.016 201 I CA -0.205 60.793 61.300 -0.504 0.000 1.151 201 I CB 1.545 39.088 38.000 -0.763 0.000 1.293 201 I HN 0.517 nan 8.210 nan 0.000 0.458 202 D N 6.712 127.003 120.400 -0.182 0.000 2.485 202 D HA 0.172 4.796 4.640 -0.026 0.000 0.221 202 D C 1.102 177.444 176.300 0.071 0.000 1.112 202 D CA -0.256 53.704 54.000 -0.066 0.000 0.911 202 D CB 1.397 42.178 40.800 -0.032 0.000 1.019 202 D HN 0.254 nan 8.370 nan 0.000 0.516 203 V N 3.915 123.843 119.914 0.023 0.000 2.231 203 V HA -0.335 3.769 4.120 -0.026 0.000 0.250 203 V C 2.643 178.884 176.094 0.245 0.000 1.058 203 V CA 2.350 64.777 62.300 0.212 0.000 1.022 203 V CB -1.060 30.781 31.823 0.030 0.000 0.640 203 V HN 0.632 nan 8.190 nan 0.000 0.445 204 A N -0.379 122.529 122.820 0.147 0.000 1.986 204 A HA -0.248 4.056 4.320 -0.026 0.000 0.220 204 A C 2.157 179.829 177.584 0.147 0.000 1.171 204 A CA 2.149 54.303 52.037 0.196 0.000 0.640 204 A CB -0.442 18.631 19.000 0.122 0.000 0.811 204 A HN 0.654 nan 8.150 nan 0.000 0.451 205 K N -1.569 118.898 120.400 0.111 0.000 2.372 205 K HA 0.271 4.576 4.320 -0.026 0.000 0.200 205 K C 0.990 177.641 176.600 0.084 0.000 1.022 205 K CA 0.367 56.702 56.287 0.081 0.000 1.125 205 K CB 0.116 32.646 32.500 0.051 0.000 0.855 205 K HN 0.552 nan 8.250 nan 0.000 0.524 206 G N 2.754 111.627 108.800 0.123 0.000 2.269 206 G HA2 -0.338 3.606 3.960 -0.026 0.000 0.277 206 G HA3 -0.338 3.606 3.960 -0.026 0.000 0.277 206 G C -0.105 174.851 174.900 0.093 0.000 1.008 206 G CA 0.944 46.051 45.100 0.012 0.000 0.774 206 G HN 0.505 nan 8.290 nan 0.000 0.511 207 E N -0.917 119.413 120.200 0.217 0.000 2.222 207 E HA 0.667 5.001 4.350 -0.026 0.000 0.267 207 E C -0.676 176.059 176.600 0.224 0.000 0.963 207 E CA -0.906 55.602 56.400 0.181 0.000 0.837 207 E CB 1.917 31.665 29.700 0.080 0.000 1.183 207 E HN 0.164 nan 8.360 nan 0.000 0.403 208 V N 3.554 123.565 119.914 0.163 0.000 2.577 208 V HA 0.518 4.622 4.120 -0.026 0.000 0.303 208 V C -0.298 175.821 176.094 0.042 0.000 1.042 208 V CA -0.687 61.667 62.300 0.091 0.000 0.872 208 V CB 1.466 33.399 31.823 0.184 0.000 0.998 208 V HN 0.798 nan 8.190 nan 0.000 0.423 209 R N 2.756 123.244 120.500 -0.021 0.000 2.906 209 R HA 0.706 5.030 4.340 -0.026 0.000 0.258 209 R C -1.182 175.097 176.300 -0.036 0.000 1.156 209 R CA -1.124 54.965 56.100 -0.019 0.000 0.996 209 R CB 1.607 31.886 30.300 -0.036 0.000 1.259 209 R HN 0.340 nan 8.270 nan 0.000 0.462 210 K N 0.414 120.799 120.400 -0.024 0.000 2.213 210 K HA 0.466 4.770 4.320 -0.026 0.000 0.270 210 K C -0.812 175.765 176.600 -0.039 0.000 1.002 210 K CA -0.243 56.033 56.287 -0.017 0.000 0.868 210 K CB 1.608 34.111 32.500 0.006 0.000 1.093 210 K HN 0.799 nan 8.250 nan 0.000 0.454 211 G N 2.077 110.854 108.800 -0.039 0.000 3.251 211 G HA2 0.235 4.179 3.960 -0.026 0.000 0.248 211 G HA3 0.235 4.179 3.960 -0.026 0.000 0.248 211 G C 0.029 174.925 174.900 -0.006 0.000 1.320 211 G CA -0.284 44.787 45.100 -0.049 0.000 0.982 211 G HN 0.617 nan 8.290 nan 0.000 0.575 212 E N -0.318 119.885 120.200 0.005 0.000 2.318 212 E HA 0.105 4.440 4.350 -0.026 0.000 0.193 212 E C 0.026 176.662 176.600 0.061 0.000 0.998 212 E CA 0.729 57.148 56.400 0.031 0.000 0.859 212 E CB 0.270 29.988 29.700 0.029 0.000 0.812 212 E HN 0.631 nan 8.360 nan 0.000 0.492 213 E N -0.629 119.624 120.200 0.088 0.000 2.430 213 E HA 0.244 4.578 4.350 -0.026 0.000 0.279 213 E C -1.020 175.668 176.600 0.147 0.000 1.003 213 E CA -0.937 55.537 56.400 0.123 0.000 0.801 213 E CB 0.617 30.395 29.700 0.130 0.000 1.313 213 E HN -0.140 nan 8.360 nan 0.000 0.459 214 F N 1.825 121.764 119.950 -0.018 0.000 2.590 214 F HA 0.295 4.804 4.527 -0.029 0.000 0.389 214 F C -0.994 174.763 175.800 -0.072 0.000 1.049 214 F CA 0.395 58.341 58.000 -0.090 0.000 1.199 214 F CB 0.131 39.036 39.000 -0.158 0.000 1.058 214 F HN 0.444 nan 8.300 nan 0.000 0.556 215 F N 6.277 125.850 119.950 -0.629 0.000 2.617 215 F HA 0.485 4.995 4.527 -0.028 0.000 0.325 215 F C -1.548 173.906 175.800 -0.577 0.000 1.179 215 F CA -0.922 56.810 58.000 -0.446 0.000 0.965 215 F CB 1.267 40.105 39.000 -0.270 0.000 1.232 215 F HN 0.060 nan 8.300 nan 0.000 0.461 216 V N 7.099 126.805 119.914 -0.346 0.000 2.294 216 V HA 0.226 4.330 4.120 -0.026 0.000 0.272 216 V C -0.252 175.784 176.094 -0.097 0.000 1.027 216 V CA -0.823 61.291 62.300 -0.309 0.000 0.823 216 V CB 1.191 32.783 31.823 -0.386 0.000 1.030 216 V HN 0.543 nan 8.190 nan 0.000 0.457 217 V N 4.706 124.664 119.914 0.074 0.000 2.508 217 V HA 0.254 4.359 4.120 -0.026 0.000 0.281 217 V C 0.498 176.558 176.094 -0.057 0.000 1.041 217 V CA -0.200 62.185 62.300 0.141 0.000 1.016 217 V CB 1.288 33.149 31.823 0.064 0.000 0.984 217 V HN 0.905 nan 8.190 nan 0.000 0.478 218 D N 7.924 128.303 120.400 -0.036 0.000 2.520 218 D HA 0.092 4.716 4.640 -0.026 0.000 0.243 218 D C -1.572 174.622 176.300 -0.177 0.000 1.160 218 D CA -1.309 52.635 54.000 -0.094 0.000 0.877 218 D CB 1.846 42.672 40.800 0.045 0.000 1.150 218 D HN 0.440 nan 8.370 nan 0.000 0.494 219 P HA -0.159 nan 4.420 nan 0.000 0.216 219 P C 1.376 178.474 177.300 -0.336 0.000 1.150 219 P CA 0.695 63.419 63.100 -0.627 0.000 0.843 219 P CB 0.331 30.907 31.700 -1.873 0.000 0.787 220 V N -1.499 118.303 119.914 -0.187 0.000 2.649 220 V HA -0.022 4.082 4.120 -0.026 0.000 0.248 220 V C 0.920 177.014 176.094 0.000 0.000 1.054 220 V CA 1.280 63.584 62.300 0.006 0.000 1.073 220 V CB -0.588 31.321 31.823 0.143 0.000 0.699 220 V HN 0.107 nan 8.190 nan 0.000 0.463 221 D N -0.057 120.346 120.400 0.005 0.000 2.358 221 D HA 0.171 4.795 4.640 -0.026 0.000 0.253 221 D C 0.755 177.067 176.300 0.020 0.000 1.288 221 D CA -0.229 53.774 54.000 0.006 0.000 0.950 221 D CB 1.384 42.190 40.800 0.010 0.000 1.197 221 D HN 0.018 nan 8.370 nan 0.000 0.550 222 E N 1.501 121.704 120.200 0.005 0.000 2.333 222 E HA -0.172 4.162 4.350 -0.026 0.000 0.200 222 E C 1.237 177.847 176.600 0.016 0.000 1.010 222 E CA 0.859 57.257 56.400 -0.003 0.000 0.841 222 E CB 0.363 30.049 29.700 -0.024 0.000 0.757 222 E HN 0.413 nan 8.360 nan 0.000 0.508 223 K N 0.169 120.598 120.400 0.047 0.000 2.262 223 K HA 0.059 4.364 4.320 -0.026 0.000 0.200 223 K C 1.102 177.834 176.600 0.221 0.000 1.049 223 K CA 0.006 56.344 56.287 0.085 0.000 0.979 223 K CB 0.143 32.673 32.500 0.050 0.000 0.773 223 K HN -0.009 nan 8.250 nan 0.000 0.474 224 R N 2.300 122.895 120.500 0.159 0.000 2.438 224 R HA 0.044 4.369 4.340 -0.026 0.000 0.287 224 R C -0.256 176.083 176.300 0.065 0.000 1.077 224 R CA -0.064 56.103 56.100 0.112 0.000 1.034 224 R CB 0.347 30.685 30.300 0.064 0.000 0.993 224 R HN -0.119 nan 8.270 nan 0.000 0.459 225 N N 3.201 121.744 118.700 -0.263 0.000 2.457 225 N HA 0.065 4.789 4.740 -0.026 0.000 0.250 225 N C 0.505 175.776 175.510 -0.397 0.000 0.982 225 N CA -0.334 52.258 53.050 -0.762 0.000 0.941 225 N CB 1.575 39.117 38.487 -1.575 0.000 1.120 225 N HN 0.369 nan 8.380 nan 0.000 0.505 226 V N 2.794 122.537 119.914 -0.285 0.000 2.490 226 V HA -0.141 3.963 4.120 -0.026 0.000 0.250 226 V C 1.697 177.667 176.094 -0.208 0.000 1.061 226 V CA 2.161 64.354 62.300 -0.178 0.000 1.064 226 V CB -0.794 30.893 31.823 -0.227 0.000 0.670 226 V HN 0.802 nan 8.190 nan 0.000 0.461 227 A N -0.598 122.053 122.820 -0.282 0.000 2.462 227 A HA 0.577 4.881 4.320 -0.026 0.000 0.261 227 A C 2.070 179.499 177.584 -0.258 0.000 1.323 227 A CA 0.696 52.579 52.037 -0.257 0.000 0.913 227 A CB -0.374 18.522 19.000 -0.174 0.000 1.028 227 A HN 0.447 nan 8.150 nan 0.000 0.511 228 A N 0.964 123.616 122.820 -0.281 0.000 1.927 228 A HA -0.242 4.062 4.320 -0.026 0.000 0.220 228 A C 1.645 179.113 177.584 -0.192 0.000 1.185 228 A CA 2.035 53.922 52.037 -0.250 0.000 0.639 228 A CB -0.417 18.456 19.000 -0.213 0.000 0.820 228 A HN 0.555 nan 8.150 nan 0.000 0.451 229 N N -1.031 117.540 118.700 -0.214 0.000 2.376 229 N HA 0.240 4.965 4.740 -0.026 0.000 0.249 229 N C -0.553 174.820 175.510 -0.230 0.000 1.140 229 N CA -0.274 52.633 53.050 -0.239 0.000 0.870 229 N CB -0.263 38.006 38.487 -0.363 0.000 1.124 229 N HN 0.355 nan 8.380 nan 0.000 0.505 230 L N 1.242 122.328 121.223 -0.229 0.000 2.257 230 L HA 0.472 4.796 4.340 -0.026 0.000 0.290 230 L C 0.121 176.883 176.870 -0.181 0.000 1.044 230 L CA -0.524 54.159 54.840 -0.262 0.000 0.810 230 L CB 0.695 42.486 42.059 -0.447 0.000 1.193 230 L HN 0.177 nan 8.230 nan 0.000 0.425 231 S N 4.079 119.711 115.700 -0.113 0.000 2.572 231 S HA 0.063 4.517 4.470 -0.026 0.000 0.279 231 S C 1.162 175.724 174.600 -0.063 0.000 1.341 231 S CA -0.408 57.759 58.200 -0.055 0.000 1.043 231 S CB 0.826 64.023 63.200 -0.006 0.000 0.887 231 S HN 0.816 nan 8.310 nan 0.000 0.516 232 L N 1.344 122.544 121.223 -0.037 0.000 2.081 232 L HA -0.118 4.206 4.340 -0.026 0.000 0.212 232 L C 1.625 178.490 176.870 -0.008 0.000 1.080 232 L CA 2.053 56.875 54.840 -0.030 0.000 0.754 232 L CB -1.030 41.029 42.059 -0.000 0.000 0.893 232 L HN 0.768 nan 8.230 nan 0.000 0.433 233 D N -0.866 119.539 120.400 0.007 0.000 2.149 233 D HA -0.129 4.495 4.640 -0.026 0.000 0.201 233 D C 1.930 178.260 176.300 0.051 0.000 0.972 233 D CA 1.316 55.331 54.000 0.025 0.000 0.835 233 D CB -0.243 40.567 40.800 0.017 0.000 0.966 233 D HN 0.556 nan 8.370 nan 0.000 0.476 234 N N 0.182 118.911 118.700 0.048 0.000 2.244 234 N HA -0.102 4.622 4.740 -0.026 0.000 0.183 234 N C 1.781 177.396 175.510 0.176 0.000 1.016 234 N CA 0.080 53.193 53.050 0.105 0.000 0.866 234 N CB 0.105 38.642 38.487 0.082 0.000 0.980 234 N HN 0.000 nan 8.380 nan 0.000 0.430 235 L N 1.431 122.688 121.223 0.056 0.000 1.994 235 L HA -0.075 4.249 4.340 -0.026 0.000 0.208 235 L C 2.187 179.179 176.870 0.203 0.000 1.071 235 L CA 1.616 56.479 54.840 0.038 0.000 0.745 235 L CB -0.913 40.998 42.059 -0.246 0.000 0.892 235 L HN 0.059 nan 8.230 nan 0.000 0.431 236 A N -0.198 122.698 122.820 0.126 0.000 1.908 236 A HA -0.247 4.057 4.320 -0.026 0.000 0.218 236 A C 2.394 180.092 177.584 0.190 0.000 1.181 236 A CA 2.024 54.146 52.037 0.143 0.000 0.627 236 A CB -0.637 18.414 19.000 0.084 0.000 0.818 236 A HN 0.567 nan 8.150 nan 0.000 0.445 237 R N -2.120 118.494 120.500 0.189 0.000 2.096 237 R HA -0.118 4.207 4.340 -0.026 0.000 0.235 237 R C 2.012 178.487 176.300 0.292 0.000 1.127 237 R CA 1.512 57.733 56.100 0.202 0.000 0.968 237 R CB -0.523 29.867 30.300 0.151 0.000 0.861 237 R HN 0.607 nan 8.270 nan 0.000 0.440 238 F N 1.457 121.514 119.950 0.179 0.000 2.113 238 F HA -0.151 4.364 4.527 -0.020 0.000 0.297 238 F C 2.090 177.985 175.800 0.158 0.000 1.103 238 F CA 1.055 59.165 58.000 0.184 0.000 1.248 238 F CB -0.410 38.749 39.000 0.265 0.000 0.999 238 F HN -0.312 nan 8.300 nan 0.000 0.475 239 V N 0.418 120.395 119.914 0.105 0.000 2.332 239 V HA -0.348 3.756 4.120 -0.026 0.000 0.248 239 V C 2.630 178.689 176.094 -0.058 0.000 1.055 239 V CA 2.383 64.642 62.300 -0.068 0.000 1.038 239 V CB -1.117 30.779 31.823 0.123 0.000 0.651 239 V HN 0.521 nan 8.190 nan 0.000 0.450 240 H N -0.564 118.507 119.070 0.002 0.000 2.395 240 H HA -0.029 4.513 4.556 -0.023 0.000 0.299 240 H C 2.320 177.673 175.328 0.041 0.000 1.070 240 H CA 1.440 57.499 56.048 0.019 0.000 1.356 240 H CB 0.159 29.949 29.762 0.047 0.000 1.401 240 H HN 0.331 nan 8.280 nan 0.000 0.524 241 L N -0.111 121.168 121.223 0.094 0.000 2.017 241 L HA -0.220 4.104 4.340 -0.026 0.000 0.208 241 L C 2.900 179.852 176.870 0.137 0.000 1.073 241 L CA 1.252 56.209 54.840 0.195 0.000 0.745 241 L CB -0.366 41.853 42.059 0.266 0.000 0.894 241 L HN 0.397 nan 8.230 nan 0.000 0.432 242 C N -0.611 118.588 119.300 -0.169 0.000 2.425 242 C HA -0.140 4.304 4.460 -0.026 0.000 0.277 242 C C 2.783 177.619 174.990 -0.256 0.000 1.280 242 C CA 0.476 59.279 59.018 -0.358 0.000 1.744 242 C CB -1.087 26.199 27.740 -0.757 0.000 1.989 242 C HN 0.445 nan 8.230 nan 0.000 0.491 243 R N 0.804 121.153 120.500 -0.252 0.000 2.096 243 R HA -0.120 4.204 4.340 -0.026 0.000 0.235 243 R C 2.062 178.247 176.300 -0.191 0.000 1.127 243 R CA 1.315 57.279 56.100 -0.227 0.000 0.968 243 R CB -0.257 29.905 30.300 -0.230 0.000 0.861 243 R HN 0.683 nan 8.270 nan 0.000 0.440 244 E N -0.202 119.901 120.200 -0.161 0.000 2.076 244 E HA -0.151 4.183 4.350 -0.026 0.000 0.190 244 E C 1.643 178.190 176.600 -0.088 0.000 0.979 244 E CA 0.720 57.091 56.400 -0.048 0.000 0.807 244 E CB -0.135 29.641 29.700 0.127 0.000 0.761 244 E HN 0.178 nan 8.360 nan 0.000 0.454 245 F N 1.580 121.315 119.950 -0.360 0.000 2.095 245 F HA -0.253 4.258 4.527 -0.027 0.000 0.298 245 F C 2.186 177.755 175.800 -0.385 0.000 1.104 245 F CA 1.388 58.977 58.000 -0.685 0.000 1.232 245 F CB -0.017 38.578 39.000 -0.676 0.000 0.987 245 F HN -0.035 nan 8.300 nan 0.000 0.475 246 M N -0.063 119.378 119.600 -0.264 0.000 2.159 246 M HA -0.191 4.273 4.480 -0.026 0.000 0.263 246 M C 2.190 178.331 176.300 -0.265 0.000 1.063 246 M CA 1.456 56.589 55.300 -0.279 0.000 1.110 246 M CB -1.392 31.086 32.600 -0.203 0.000 1.374 246 M HN 0.323 nan 8.290 nan 0.000 0.411 247 E N -0.051 120.022 120.200 -0.212 0.000 2.028 247 E HA -0.023 4.311 4.350 -0.026 0.000 0.191 247 E C 0.053 176.557 176.600 -0.160 0.000 0.988 247 E CA 1.072 57.381 56.400 -0.151 0.000 0.799 247 E CB 0.233 29.872 29.700 -0.102 0.000 0.755 247 E HN 0.359 nan 8.360 nan 0.000 0.447 248 A N 1.613 124.322 122.820 -0.184 0.000 2.893 248 A HA 0.397 4.701 4.320 -0.026 0.000 0.333 248 A C -2.662 174.742 177.584 -0.301 0.000 1.152 248 A CA -1.410 50.534 52.037 -0.154 0.000 0.782 248 A CB 0.667 19.658 19.000 -0.014 0.000 1.108 248 A HN 0.005 nan 8.150 nan 0.000 0.469 249 P HA 0.255 nan 4.420 nan 0.000 0.267 249 P C 0.107 177.212 177.300 -0.325 0.000 1.201 249 P CA 0.522 63.075 63.100 -0.911 0.000 0.775 249 P CB 0.875 32.183 31.700 -0.654 0.000 0.854 250 S N 1.378 117.048 115.700 -0.051 0.000 2.565 250 S HA 0.232 4.686 4.470 -0.026 0.000 0.274 250 S C -0.085 174.864 174.600 0.581 0.000 1.144 250 S CA -0.591 57.798 58.200 0.315 0.000 0.849 250 S CB 0.425 63.872 63.200 0.412 0.000 1.103 250 S HN 0.214 nan 8.310 nan 0.000 0.455 251 L N 4.181 125.647 121.223 0.406 0.000 2.395 251 L HA 0.379 4.703 4.340 -0.026 0.000 0.218 251 L C 2.149 179.297 176.870 0.464 0.000 1.130 251 L CA 2.253 57.345 54.840 0.420 0.000 0.826 251 L CB -0.779 41.391 42.059 0.186 0.000 0.941 251 L HN 0.932 nan 8.230 nan 0.000 0.451 252 G N -1.016 108.010 108.800 0.377 0.000 2.448 252 G HA2 -0.290 3.655 3.960 -0.026 0.000 0.219 252 G HA3 -0.290 3.655 3.960 -0.026 0.000 0.219 252 G C 1.282 176.261 174.900 0.132 0.000 1.127 252 G CA 0.593 45.806 45.100 0.190 0.000 0.766 252 G HN 0.398 nan 8.290 nan 0.000 0.552 253 F N -0.152 119.888 119.950 0.150 0.000 2.408 253 F HA 0.163 4.678 4.527 -0.021 0.000 0.300 253 F C 1.496 177.043 175.800 -0.421 0.000 1.090 253 F CA 0.413 58.329 58.000 -0.140 0.000 1.427 253 F CB -0.148 38.842 39.000 -0.017 0.000 1.070 253 F HN 0.101 nan 8.300 nan 0.000 0.549 254 F N -0.440 119.602 119.950 0.152 0.000 2.695 254 F HA 0.208 4.718 4.527 -0.029 0.000 0.303 254 F C 0.592 176.381 175.800 -0.019 0.000 1.091 254 F CA -0.277 57.745 58.000 0.037 0.000 1.300 254 F CB -0.264 38.755 39.000 0.030 0.000 1.071 254 F HN -0.357 nan 8.300 nan 0.000 0.578 255 K N 1.759 122.216 120.400 0.094 0.000 2.263 255 K HA 0.324 4.628 4.320 -0.026 0.000 0.272 255 K C -2.577 173.993 176.600 -0.050 0.000 1.033 255 K CA -1.909 54.389 56.287 0.018 0.000 0.884 255 K CB 0.928 33.424 32.500 -0.007 0.000 1.107 255 K HN -0.227 nan 8.250 nan 0.000 0.460 256 P HA -0.107 nan 4.420 nan 0.000 0.256 256 P C -0.842 176.433 177.300 -0.042 0.000 1.173 256 P CA 0.163 63.245 63.100 -0.030 0.000 0.768 256 P CB 0.286 31.993 31.700 0.011 0.000 0.758 257 K N 3.141 123.506 120.400 -0.058 0.000 2.491 257 K HA -0.047 4.257 4.320 -0.026 0.000 0.279 257 K C 0.420 177.049 176.600 0.048 0.000 1.026 257 K CA 0.533 56.791 56.287 -0.049 0.000 1.070 257 K CB -0.383 32.080 32.500 -0.062 0.000 0.887 257 K HN 0.589 nan 8.250 nan 0.000 0.481 258 H N 3.078 122.128 119.070 -0.033 0.000 3.001 258 H HA -0.050 4.491 4.556 -0.025 0.000 0.334 258 H C -1.025 174.289 175.328 -0.025 0.000 1.034 258 H CA -1.189 54.845 56.048 -0.023 0.000 1.420 258 H CB 0.621 30.371 29.762 -0.019 0.000 1.405 258 H HN 0.400 nan 8.280 nan 0.000 0.593 259 P HA -0.231 nan 4.420 nan 0.000 0.218 259 P C 0.291 177.587 177.300 -0.005 0.000 1.152 259 P CA 0.819 63.923 63.100 0.007 0.000 0.857 259 P CB 0.134 31.817 31.700 -0.029 0.000 0.787 260 L N -0.904 120.312 121.223 -0.011 0.000 3.879 260 L HA -0.220 4.104 4.340 -0.026 0.000 0.481 260 L C -0.100 176.754 176.870 -0.027 0.000 1.232 260 L CA 0.495 55.327 54.840 -0.015 0.000 0.736 260 L CB -2.062 40.003 42.059 0.009 0.000 1.511 260 L HN 0.072 nan 8.230 nan 0.000 0.830 261 E N 1.006 121.184 120.200 -0.037 0.000 2.455 261 E HA 0.524 4.859 4.350 -0.026 0.000 0.259 261 E C 0.431 177.007 176.600 -0.040 0.000 1.245 261 E CA 0.716 57.093 56.400 -0.037 0.000 1.013 261 E CB 0.587 30.264 29.700 -0.037 0.000 0.978 261 E HN 0.515 nan 8.360 nan 0.000 0.479 262 I N 0.767 121.310 120.570 -0.045 0.000 2.607 262 I HA 0.120 4.275 4.170 -0.026 0.000 0.290 262 I C -0.964 175.116 176.117 -0.063 0.000 1.129 262 I CA -0.849 60.417 61.300 -0.057 0.000 1.042 262 I CB 1.213 39.170 38.000 -0.071 0.000 1.242 262 I HN 0.498 nan 8.210 nan 0.000 0.421 263 E N 9.165 129.328 120.200 -0.061 0.000 2.376 263 E HA 0.084 4.419 4.350 -0.026 0.000 0.266 263 E C -2.203 174.341 176.600 -0.094 0.000 1.009 263 E CA -1.454 54.911 56.400 -0.058 0.000 0.902 263 E CB 0.522 30.195 29.700 -0.046 0.000 0.972 263 E HN 0.416 nan 8.360 nan 0.000 0.439 264 P HA -0.208 nan 4.420 nan 0.000 0.222 264 P C 0.967 178.150 177.300 -0.195 0.000 1.142 264 P CA 1.249 64.275 63.100 -0.122 0.000 0.788 264 P CB 0.437 32.158 31.700 0.035 0.000 0.767 265 E N 0.613 120.746 120.200 -0.111 0.000 2.107 265 E HA -0.132 4.202 4.350 -0.026 0.000 0.191 265 E C 2.348 178.866 176.600 -0.136 0.000 0.982 265 E CA 0.854 57.197 56.400 -0.095 0.000 0.809 265 E CB -0.689 28.984 29.700 -0.045 0.000 0.756 265 E HN 0.058 nan 8.360 nan 0.000 0.459 266 R N -0.259 120.158 120.500 -0.139 0.000 2.092 266 R HA -0.079 4.245 4.340 -0.026 0.000 0.231 266 R C 2.161 178.340 176.300 -0.200 0.000 1.119 266 R CA 1.065 57.086 56.100 -0.132 0.000 0.970 266 R CB -0.291 29.949 30.300 -0.101 0.000 0.864 266 R HN 0.275 nan 8.270 nan 0.000 0.440 267 L N 1.340 122.369 121.223 -0.322 0.000 2.093 267 L HA -0.111 4.213 4.340 -0.026 0.000 0.208 267 L C 2.562 179.058 176.870 -0.623 0.000 1.085 267 L CA 1.652 56.203 54.840 -0.480 0.000 0.755 267 L CB -0.466 41.191 42.059 -0.670 0.000 0.904 267 L HN 0.106 nan 8.230 nan 0.000 0.435 268 R N -0.555 119.534 120.500 -0.686 0.000 2.081 268 R HA -0.162 4.162 4.340 -0.026 0.000 0.235 268 R C 2.282 178.522 176.300 -0.099 0.000 1.131 268 R CA 1.481 57.377 56.100 -0.339 0.000 0.960 268 R CB -0.090 30.176 30.300 -0.057 0.000 0.856 268 R HN 0.323 nan 8.270 nan 0.000 0.436 269 K N 0.240 120.577 120.400 -0.106 0.000 2.063 269 K HA -0.143 4.161 4.320 -0.026 0.000 0.208 269 K C 2.125 178.703 176.600 -0.037 0.000 1.048 269 K CA 1.624 57.883 56.287 -0.047 0.000 0.928 269 K CB -0.177 32.294 32.500 -0.048 0.000 0.713 269 K HN 0.259 nan 8.250 nan 0.000 0.442 270 I N 0.768 121.297 120.570 -0.068 0.000 2.226 270 I HA -0.258 3.896 4.170 -0.026 0.000 0.245 270 I C 2.114 178.228 176.117 -0.004 0.000 1.100 270 I CA 1.006 62.281 61.300 -0.042 0.000 1.374 270 I CB -0.159 37.803 38.000 -0.064 0.000 1.057 270 I HN -0.079 nan 8.210 nan 0.000 0.413 271 V N 0.246 120.167 119.914 0.010 0.000 2.626 271 V HA -0.241 3.863 4.120 -0.026 0.000 0.252 271 V C 2.269 178.410 176.094 0.080 0.000 1.067 271 V CA 1.618 63.968 62.300 0.083 0.000 1.081 271 V CB -0.604 31.340 31.823 0.201 0.000 0.686 271 V HN 0.418 nan 8.190 nan 0.000 0.468 272 E N 0.106 120.342 120.200 0.059 0.000 2.112 272 E HA -0.172 4.162 4.350 -0.026 0.000 0.190 272 E C 2.245 178.869 176.600 0.040 0.000 0.979 272 E CA 0.978 57.411 56.400 0.055 0.000 0.814 272 E CB 0.011 29.738 29.700 0.045 0.000 0.762 272 E HN 0.685 nan 8.360 nan 0.000 0.460 273 E N 0.075 120.291 120.200 0.026 0.000 2.153 273 E HA -0.149 4.185 4.350 -0.026 0.000 0.194 273 E C 2.015 178.632 176.600 0.028 0.000 0.988 273 E CA 0.723 57.136 56.400 0.021 0.000 0.811 273 E CB 0.039 29.745 29.700 0.009 0.000 0.746 273 E HN 0.106 nan 8.360 nan 0.000 0.466 274 R N -0.355 120.166 120.500 0.034 0.000 2.193 274 R HA 0.018 4.342 4.340 -0.026 0.000 0.213 274 R C 1.331 177.662 176.300 0.050 0.000 1.055 274 R CA 0.557 56.681 56.100 0.041 0.000 0.995 274 R CB 0.048 30.375 30.300 0.046 0.000 0.893 274 R HN 0.246 nan 8.270 nan 0.000 0.459 275 G N 1.876 110.709 108.800 0.056 0.000 2.258 275 G HA2 -0.340 3.604 3.960 -0.026 0.000 0.274 275 G HA3 -0.340 3.604 3.960 -0.026 0.000 0.274 275 G C 0.337 175.280 174.900 0.072 0.000 1.021 275 G CA 1.001 46.137 45.100 0.060 0.000 0.798 275 G HN 0.502 nan 8.290 nan 0.000 0.507 276 T N -2.887 111.717 114.554 0.083 0.000 2.884 276 T HA 0.813 5.147 4.350 -0.026 0.000 0.277 276 T C 0.349 175.120 174.700 0.118 0.000 0.976 276 T CA 0.144 62.302 62.100 0.097 0.000 0.956 276 T CB 2.142 71.067 68.868 0.093 0.000 1.113 276 T HN 1.608 nan 8.240 nan 0.000 0.554 277 A N 0.532 123.437 122.820 0.142 0.000 2.276 277 A HA 0.668 4.972 4.320 -0.026 0.000 0.316 277 A C -0.645 177.068 177.584 0.214 0.000 1.229 277 A CA -0.745 51.406 52.037 0.189 0.000 0.851 277 A CB 0.576 19.707 19.000 0.219 0.000 1.165 277 A HN 0.785 nan 8.150 nan 0.000 0.513 278 V N 4.055 124.101 119.914 0.219 0.000 2.447 278 V HA 0.624 4.728 4.120 -0.026 0.000 0.292 278 V C -0.874 175.347 176.094 0.212 0.000 1.021 278 V CA -0.251 62.138 62.300 0.149 0.000 0.850 278 V CB 0.350 32.256 31.823 0.140 0.000 1.005 278 V HN 0.878 nan 8.190 nan 0.000 0.426 279 F N 2.747 122.755 119.950 0.096 0.000 2.643 279 F HA 1.029 5.541 4.527 -0.026 0.000 0.314 279 F C -0.360 175.538 175.800 0.164 0.000 1.096 279 F CA -1.197 56.857 58.000 0.091 0.000 0.953 279 F CB 1.728 40.776 39.000 0.080 0.000 1.345 279 F HN 0.554 nan 8.300 nan 0.000 0.468 280 A N 0.934 123.971 122.820 0.361 0.000 2.454 280 A HA 0.791 5.095 4.320 -0.026 0.000 0.302 280 A C -1.909 175.923 177.584 0.412 0.000 1.079 280 A CA -0.939 51.264 52.037 0.277 0.000 0.731 280 A CB 1.806 20.929 19.000 0.205 0.000 1.299 280 A HN 0.840 nan 8.150 nan 0.000 0.413 281 V N 2.243 122.399 119.914 0.403 0.000 2.347 281 V HA 0.391 4.495 4.120 -0.026 0.000 0.280 281 V C 0.184 176.496 176.094 0.363 0.000 1.021 281 V CA -0.409 62.131 62.300 0.401 0.000 0.847 281 V CB 1.156 33.211 31.823 0.386 0.000 0.990 281 V HN 0.888 nan 8.190 nan 0.000 0.444 282 K N 5.618 126.176 120.400 0.263 0.000 2.123 282 K HA 0.809 5.113 4.320 -0.026 0.000 0.259 282 K C -1.146 175.608 176.600 0.256 0.000 0.960 282 K CA -0.418 55.878 56.287 0.016 0.000 0.872 282 K CB 1.531 33.934 32.500 -0.161 0.000 1.079 282 K HN 0.579 nan 8.250 nan 0.000 0.440 283 F N -1.227 118.760 119.950 0.062 0.000 2.773 283 F HA 0.439 4.950 4.527 -0.027 0.000 0.314 283 F C -1.143 174.870 175.800 0.355 0.000 1.160 283 F CA -1.451 56.694 58.000 0.241 0.000 0.920 283 F CB 0.763 39.823 39.000 0.101 0.000 1.323 283 F HN 0.289 nan 8.300 nan 0.000 0.457 284 R N 1.639 122.443 120.500 0.507 0.000 2.442 284 R HA 0.205 4.529 4.340 -0.026 0.000 0.291 284 R C -0.279 176.044 176.300 0.039 0.000 1.069 284 R CA -0.652 55.537 56.100 0.150 0.000 1.022 284 R CB 0.837 31.199 30.300 0.104 0.000 0.976 284 R HN 0.673 nan 8.270 nan 0.000 0.443 285 K N 5.012 125.315 120.400 -0.161 0.000 2.436 285 K HA 0.080 4.384 4.320 -0.026 0.000 0.282 285 K C -2.156 174.427 176.600 -0.029 0.000 1.044 285 K CA -1.263 54.955 56.287 -0.115 0.000 1.028 285 K CB 0.499 32.903 32.500 -0.160 0.000 0.919 285 K HN 0.208 nan 8.250 nan 0.000 0.474 286 P HA 0.011 nan 4.420 nan 0.000 0.271 286 P C -1.120 176.172 177.300 -0.013 0.000 1.220 286 P CA -0.187 62.926 63.100 0.023 0.000 0.768 286 P CB 0.610 32.334 31.700 0.040 0.000 0.848 287 D N 3.717 124.102 120.400 -0.025 0.000 2.541 287 D HA 0.153 4.777 4.640 -0.026 0.000 0.231 287 D C -0.393 175.892 176.300 -0.026 0.000 1.163 287 D CA 0.103 54.084 54.000 -0.032 0.000 1.077 287 D CB -0.858 39.917 40.800 -0.041 0.000 1.110 287 D HN 0.058 nan 8.370 nan 0.000 0.499 288 I N 0.229 120.790 120.570 -0.015 0.000 3.074 288 I HA 0.443 4.597 4.170 -0.026 0.000 0.310 288 I C -0.205 175.921 176.117 0.015 0.000 1.153 288 I CA -2.146 59.149 61.300 -0.009 0.000 0.993 288 I CB 0.357 38.350 38.000 -0.011 0.000 1.237 288 I HN -0.062 nan 8.210 nan 0.000 0.443 289 V N 0.961 120.889 119.914 0.022 0.000 2.872 289 V HA 0.209 4.313 4.120 -0.026 0.000 0.307 289 V C 0.955 177.106 176.094 0.095 0.000 1.072 289 V CA 0.477 62.810 62.300 0.054 0.000 1.148 289 V CB 0.223 32.078 31.823 0.054 0.000 0.954 289 V HN 0.805 nan 8.190 nan 0.000 0.490 290 D N 2.428 122.914 120.400 0.144 0.000 2.149 290 D HA -0.160 4.464 4.640 -0.026 0.000 0.194 290 D C 1.509 177.960 176.300 0.252 0.000 1.001 290 D CA 2.182 56.340 54.000 0.263 0.000 0.849 290 D CB -0.176 40.753 40.800 0.216 0.000 0.939 290 D HN 0.867 nan 8.370 nan 0.000 0.449 291 D N -0.467 120.032 120.400 0.165 0.000 2.351 291 D HA -0.067 4.557 4.640 -0.026 0.000 0.216 291 D C 1.337 177.673 176.300 0.061 0.000 0.968 291 D CA 0.523 54.626 54.000 0.172 0.000 0.899 291 D CB -0.025 40.885 40.800 0.183 0.000 0.907 291 D HN 0.272 nan 8.370 nan 0.000 0.514 292 N N -0.523 118.207 118.700 0.050 0.000 2.460 292 N HA 0.006 4.730 4.740 -0.026 0.000 0.193 292 N C 1.662 177.155 175.510 -0.028 0.000 1.080 292 N CA -0.112 52.925 53.050 -0.022 0.000 0.869 292 N CB 0.357 38.835 38.487 -0.015 0.000 1.201 292 N HN 0.115 nan 8.380 nan 0.000 0.457 293 L N 0.710 121.949 121.223 0.026 0.000 2.005 293 L HA -0.038 4.286 4.340 -0.026 0.000 0.207 293 L C 1.841 178.630 176.870 -0.135 0.000 1.072 293 L CA 1.690 56.501 54.840 -0.048 0.000 0.744 293 L CB -0.756 41.269 42.059 -0.056 0.000 0.895 293 L HN 0.030 nan 8.230 nan 0.000 0.433 294 Y N -0.166 120.085 120.300 -0.083 0.000 2.200 294 Y HA -0.091 4.443 4.550 -0.026 0.000 0.290 294 Y C -0.347 175.416 175.900 -0.228 0.000 1.137 294 Y CA 1.547 59.559 58.100 -0.147 0.000 1.163 294 Y CB -2.066 36.406 38.460 0.021 0.000 0.988 294 Y HN 0.281 nan 8.280 nan 0.000 0.518 295 P HA -0.166 nan 4.420 nan 0.000 0.218 295 P C 1.107 178.298 177.300 -0.182 0.000 1.148 295 P CA 1.775 64.753 63.100 -0.203 0.000 0.822 295 P CB -0.007 31.433 31.700 -0.433 0.000 0.784 296 Q N -0.919 118.775 119.800 -0.178 0.000 2.049 296 Q HA -0.059 4.265 4.340 -0.026 0.000 0.198 296 Q C 2.194 178.070 176.000 -0.206 0.000 0.971 296 Q CA 1.076 56.781 55.803 -0.163 0.000 0.833 296 Q CB -0.666 27.995 28.738 -0.128 0.000 0.896 296 Q HN 0.264 nan 8.270 nan 0.000 0.434 297 L N 0.755 121.786 121.223 -0.320 0.000 2.012 297 L HA -0.244 4.081 4.340 -0.026 0.000 0.210 297 L C 2.257 178.812 176.870 -0.524 0.000 1.073 297 L CA 1.407 55.972 54.840 -0.458 0.000 0.748 297 L CB -0.542 41.020 42.059 -0.828 0.000 0.891 297 L HN 0.308 nan 8.230 nan 0.000 0.431 298 E N -0.165 119.683 120.200 -0.586 0.000 2.049 298 E HA -0.303 4.032 4.350 -0.026 0.000 0.198 298 E C 2.261 178.824 176.600 -0.061 0.000 1.007 298 E CA 1.709 57.962 56.400 -0.244 0.000 0.809 298 E CB -0.130 29.530 29.700 -0.066 0.000 0.749 298 E HN 0.326 nan 8.360 nan 0.000 0.450 299 R N 0.697 121.152 120.500 -0.076 0.000 2.082 299 R HA -0.180 4.145 4.340 -0.026 0.000 0.234 299 R C 2.333 178.645 176.300 0.019 0.000 1.136 299 R CA 1.619 57.707 56.100 -0.020 0.000 0.935 299 R CB -0.431 29.841 30.300 -0.047 0.000 0.842 299 R HN 0.156 nan 8.270 nan 0.000 0.430 300 A N 0.288 123.096 122.820 -0.020 0.000 1.927 300 A HA -0.246 4.058 4.320 -0.026 0.000 0.220 300 A C 2.316 179.995 177.584 0.159 0.000 1.185 300 A CA 2.251 54.303 52.037 0.024 0.000 0.639 300 A CB -1.054 17.913 19.000 -0.056 0.000 0.820 300 A HN 0.546 nan 8.150 nan 0.000 0.451 301 S N -1.331 114.478 115.700 0.181 0.000 2.383 301 S HA -0.164 4.291 4.470 -0.026 0.000 0.227 301 S C 2.181 177.008 174.600 0.378 0.000 1.026 301 S CA 1.430 59.847 58.200 0.362 0.000 0.981 301 S CB -0.343 63.059 63.200 0.337 0.000 0.818 301 S HN 0.638 nan 8.310 nan 0.000 0.472 302 R N 0.685 121.319 120.500 0.223 0.000 2.070 302 R HA -0.053 4.271 4.340 -0.026 0.000 0.233 302 R C 2.097 178.530 176.300 0.221 0.000 1.137 302 R CA 1.370 57.585 56.100 0.192 0.000 0.945 302 R CB -0.141 30.224 30.300 0.107 0.000 0.845 302 R HN 0.183 nan 8.270 nan 0.000 0.430 303 K N 0.606 121.113 120.400 0.177 0.000 2.063 303 K HA -0.133 4.172 4.320 -0.026 0.000 0.208 303 K C 2.060 178.693 176.600 0.055 0.000 1.048 303 K CA 1.116 57.497 56.287 0.157 0.000 0.928 303 K CB -0.295 32.340 32.500 0.224 0.000 0.713 303 K HN 0.337 nan 8.250 nan 0.000 0.442 304 I N 0.028 120.661 120.570 0.105 0.000 2.439 304 I HA -0.183 3.971 4.170 -0.026 0.000 0.251 304 I C 2.251 178.299 176.117 -0.115 0.000 1.139 304 I CA 0.712 61.953 61.300 -0.097 0.000 1.438 304 I CB -0.506 37.453 38.000 -0.067 0.000 1.085 304 I HN -0.031 nan 8.210 nan 0.000 0.427 305 F N 2.433 122.354 119.950 -0.049 0.000 2.113 305 F HA -0.190 4.321 4.527 -0.026 0.000 0.297 305 F C 2.481 178.259 175.800 -0.036 0.000 1.103 305 F CA 1.686 59.681 58.000 -0.007 0.000 1.248 305 F CB -0.088 38.996 39.000 0.140 0.000 0.999 305 F HN 0.058 nan 8.300 nan 0.000 0.475 306 E N -0.526 119.803 120.200 0.214 0.000 2.153 306 E HA -0.241 4.093 4.350 -0.026 0.000 0.194 306 E C 2.059 178.608 176.600 -0.085 0.000 0.988 306 E CA 1.358 57.812 56.400 0.090 0.000 0.811 306 E CB -0.583 29.189 29.700 0.119 0.000 0.746 306 E HN 0.566 nan 8.360 nan 0.000 0.466 307 F N 1.658 121.411 119.950 -0.328 0.000 2.146 307 F HA -0.102 4.409 4.527 -0.026 0.000 0.298 307 F C 1.910 177.536 175.800 -0.290 0.000 1.096 307 F CA 1.042 58.764 58.000 -0.465 0.000 1.275 307 F CB -0.169 38.213 39.000 -1.031 0.000 1.008 307 F HN -0.122 nan 8.300 nan 0.000 0.480 308 L N 0.615 121.597 121.223 -0.402 0.000 2.042 308 L HA -0.222 4.102 4.340 -0.026 0.000 0.210 308 L C 2.566 179.239 176.870 -0.328 0.000 1.076 308 L CA 2.097 56.714 54.840 -0.373 0.000 0.749 308 L CB -0.794 41.051 42.059 -0.358 0.000 0.893 308 L HN 0.359 nan 8.230 nan 0.000 0.432 309 E N 0.548 120.532 120.200 -0.361 0.000 2.076 309 E HA -0.226 4.109 4.350 -0.026 0.000 0.190 309 E C 2.078 178.545 176.600 -0.221 0.000 0.979 309 E CA 0.851 57.093 56.400 -0.264 0.000 0.807 309 E CB -0.318 29.263 29.700 -0.199 0.000 0.761 309 E HN 0.557 nan 8.360 nan 0.000 0.454 310 R N 1.009 121.373 120.500 -0.226 0.000 2.189 310 R HA -0.025 4.299 4.340 -0.026 0.000 0.223 310 R C 1.582 177.713 176.300 -0.281 0.000 1.092 310 R CA 1.258 57.239 56.100 -0.198 0.000 0.989 310 R CB -0.121 30.093 30.300 -0.143 0.000 0.876 310 R HN -0.001 nan 8.270 nan 0.000 0.457 311 E N 1.228 121.182 120.200 -0.410 0.000 2.502 311 E HA -0.019 4.315 4.350 -0.026 0.000 0.194 311 E C -0.567 175.707 176.600 -0.543 0.000 1.062 311 E CA 0.241 56.376 56.400 -0.441 0.000 0.867 311 E CB -0.287 29.059 29.700 -0.591 0.000 0.888 311 E HN 0.552 nan 8.360 nan 0.000 0.510 312 N N -1.789 116.652 118.700 -0.431 0.000 2.862 312 N HA -0.206 4.518 4.740 -0.026 0.000 0.248 312 N C -0.362 174.831 175.510 -0.529 0.000 1.116 312 N CA 0.444 53.228 53.050 -0.442 0.000 0.727 312 N CB -1.420 36.803 38.487 -0.440 0.000 1.083 312 N HN 0.103 nan 8.380 nan 0.000 0.555 313 F N 0.322 120.170 119.950 -0.169 0.000 2.695 313 F HA 0.383 4.894 4.527 -0.027 0.000 0.303 313 F C 0.920 176.657 175.800 -0.106 0.000 1.091 313 F CA -0.003 57.926 58.000 -0.119 0.000 1.300 313 F CB 0.188 39.111 39.000 -0.129 0.000 1.071 313 F HN 0.044 nan 8.300 nan 0.000 0.578 314 M N 0.582 120.172 119.600 -0.017 0.000 2.917 314 M HA -0.171 4.293 4.480 -0.026 0.000 0.176 314 M C -2.647 173.630 176.300 -0.039 0.000 1.181 314 M CA -0.295 54.985 55.300 -0.035 0.000 0.723 314 M CB -1.731 30.870 32.600 0.002 0.000 1.207 314 M HN -0.165 nan 8.290 nan 0.000 0.761 315 P HA 0.179 nan 4.420 nan 0.000 0.271 315 P C 0.333 177.641 177.300 0.013 0.000 1.218 315 P CA -0.051 62.920 63.100 -0.214 0.000 0.780 315 P CB 0.747 31.915 31.700 -0.887 0.000 0.901 316 L N 1.355 122.675 121.223 0.161 0.000 2.269 316 L HA 0.245 4.569 4.340 -0.026 0.000 0.200 316 L C 1.131 178.192 176.870 0.317 0.000 1.069 316 L CA 0.883 55.849 54.840 0.211 0.000 0.804 316 L CB -0.075 42.064 42.059 0.134 0.000 0.987 316 L HN 0.358 nan 8.230 nan 0.000 0.468 317 R N -1.089 119.614 120.500 0.339 0.000 2.710 317 R HA 0.389 4.713 4.340 -0.026 0.000 0.270 317 R C -0.966 175.516 176.300 0.303 0.000 1.021 317 R CA -0.357 55.905 56.100 0.270 0.000 0.889 317 R CB 2.287 32.638 30.300 0.086 0.000 1.243 317 R HN 0.075 nan 8.270 nan 0.000 0.464 318 S N 0.424 116.213 115.700 0.148 0.000 2.766 318 S HA 0.961 5.415 4.470 -0.026 0.000 0.307 318 S C -0.700 173.844 174.600 -0.093 0.000 1.121 318 S CA -0.327 57.945 58.200 0.121 0.000 0.980 318 S CB 2.267 65.620 63.200 0.256 0.000 1.159 318 S HN 0.841 nan 8.310 nan 0.000 0.546 319 A N 0.282 122.980 122.820 -0.203 0.000 2.581 319 A HA 0.632 4.937 4.320 -0.026 0.000 0.294 319 A C -1.364 176.105 177.584 -0.191 0.000 1.035 319 A CA -0.860 51.013 52.037 -0.274 0.000 0.684 319 A CB 0.218 19.069 19.000 -0.247 0.000 1.282 319 A HN 1.761 nan 8.150 nan 0.000 0.417 320 F N -0.486 119.425 119.950 -0.065 0.000 2.643 320 F HA 0.960 5.471 4.527 -0.026 0.000 0.314 320 F C -0.638 175.175 175.800 0.021 0.000 1.096 320 F CA -1.011 56.973 58.000 -0.026 0.000 0.953 320 F CB 1.786 40.785 39.000 -0.002 0.000 1.345 320 F HN 0.604 nan 8.300 nan 0.000 0.468 321 K N 1.461 122.050 120.400 0.314 0.000 2.542 321 K HA 0.790 5.094 4.320 -0.026 0.000 0.259 321 K C -2.085 174.650 176.600 0.225 0.000 0.932 321 K CA -0.538 55.888 56.287 0.231 0.000 0.820 321 K CB 2.273 34.832 32.500 0.098 0.000 1.345 321 K HN 1.208 nan 8.250 nan 0.000 0.432 322 A N 1.948 124.862 122.820 0.157 0.000 2.365 322 A HA 0.787 5.091 4.320 -0.026 0.000 0.318 322 A C -0.842 176.819 177.584 0.130 0.000 1.091 322 A CA -0.460 51.618 52.037 0.069 0.000 0.763 322 A CB 1.420 20.371 19.000 -0.081 0.000 1.248 322 A HN 0.619 nan 8.150 nan 0.000 0.442 323 S N -0.434 115.333 115.700 0.113 0.000 2.740 323 S HA 0.373 4.827 4.470 -0.026 0.000 0.300 323 S C 0.589 175.208 174.600 0.030 0.000 1.147 323 S CA -0.582 57.686 58.200 0.114 0.000 0.871 323 S CB 1.239 64.564 63.200 0.208 0.000 1.173 323 S HN 0.721 nan 8.310 nan 0.000 0.510 324 E N 1.146 121.356 120.200 0.018 0.000 2.153 324 E HA -0.170 4.164 4.350 -0.026 0.000 0.194 324 E C 1.248 177.770 176.600 -0.130 0.000 0.988 324 E CA 1.568 57.947 56.400 -0.036 0.000 0.811 324 E CB -0.005 29.682 29.700 -0.021 0.000 0.746 324 E HN 0.631 nan 8.360 nan 0.000 0.466 325 E N -1.153 118.937 120.200 -0.184 0.000 2.290 325 E HA 0.142 4.476 4.350 -0.026 0.000 0.199 325 E C 0.330 176.308 176.600 -1.037 0.000 0.912 325 E CA 0.369 56.439 56.400 -0.549 0.000 0.924 325 E CB 0.067 29.413 29.700 -0.590 0.000 0.901 325 E HN 0.015 nan 8.360 nan 0.000 0.487 326 F N -0.621 119.250 119.950 -0.132 0.000 2.706 326 F HA 0.633 5.144 4.527 -0.026 0.000 0.328 326 F C -0.614 174.910 175.800 -0.460 0.000 1.123 326 F CA -1.579 56.212 58.000 -0.350 0.000 0.978 326 F CB 1.303 39.997 39.000 -0.509 0.000 1.404 326 F HN -0.173 nan 8.300 nan 0.000 0.497 327 C N 0.605 119.499 119.300 -0.677 0.000 2.547 327 C HA 0.700 5.145 4.460 -0.026 0.000 0.313 327 C C -1.472 173.040 174.990 -0.797 0.000 1.191 327 C CA -1.008 57.592 59.018 -0.697 0.000 1.474 327 C CB 0.656 27.796 27.740 -0.999 0.000 2.081 327 C HN 0.549 nan 8.230 nan 0.000 0.476 328 Y N 2.538 122.751 120.300 -0.145 0.000 2.364 328 Y HA 0.622 5.157 4.550 -0.026 0.000 0.340 328 Y C 0.034 175.977 175.900 0.072 0.000 0.975 328 Y CA -0.987 57.108 58.100 -0.008 0.000 1.089 328 Y CB 0.731 39.185 38.460 -0.011 0.000 1.192 328 Y HN 0.399 nan 8.280 nan 0.000 0.454 329 L N 5.610 126.984 121.223 0.252 0.000 2.297 329 L HA 0.382 4.706 4.340 -0.026 0.000 0.277 329 L C -1.076 175.563 176.870 -0.385 0.000 1.040 329 L CA -0.568 54.296 54.840 0.040 0.000 0.867 329 L CB 0.229 42.437 42.059 0.248 0.000 1.244 329 L HN 0.460 nan 8.230 nan 0.000 0.433 330 L N 3.838 124.764 121.223 -0.494 0.000 2.371 330 L HA 0.500 4.824 4.340 -0.026 0.000 0.272 330 L C -0.440 175.794 176.870 -1.059 0.000 1.124 330 L CA 0.497 54.995 54.840 -0.569 0.000 0.816 330 L CB 0.482 42.383 42.059 -0.264 0.000 1.129 330 L HN 0.187 nan 8.230 nan 0.000 0.448 331 F N -0.100 119.654 119.950 -0.328 0.000 2.645 331 F HA 0.564 5.075 4.527 -0.026 0.000 0.310 331 F C -0.234 175.340 175.800 -0.376 0.000 1.102 331 F CA -0.845 56.927 58.000 -0.380 0.000 0.952 331 F CB 1.839 40.437 39.000 -0.672 0.000 1.326 331 F HN 0.403 nan 8.300 nan 0.000 0.456 332 E N 1.262 121.485 120.200 0.039 0.000 2.263 332 E HA 0.668 5.002 4.350 -0.026 0.000 0.268 332 E C -1.930 174.723 176.600 0.088 0.000 0.884 332 E CA -0.401 56.028 56.400 0.048 0.000 0.766 332 E CB 1.744 31.484 29.700 0.066 0.000 1.196 332 E HN 0.758 nan 8.360 nan 0.000 0.416 333 C N 3.159 122.527 119.300 0.112 0.000 2.634 333 C HA 0.284 4.729 4.460 -0.026 0.000 0.313 333 C C 1.197 176.258 174.990 0.117 0.000 1.198 333 C CA -0.549 58.539 59.018 0.117 0.000 1.605 333 C CB 1.793 29.629 27.740 0.160 0.000 2.196 333 C HN 0.862 nan 8.230 nan 0.000 0.486 334 Q N 0.721 120.581 119.800 0.100 0.000 2.378 334 Q HA 0.095 4.419 4.340 -0.026 0.000 0.205 334 Q C -0.036 176.026 176.000 0.103 0.000 0.954 334 Q CA 0.882 56.737 55.803 0.087 0.000 0.901 334 Q CB 0.190 28.966 28.738 0.063 0.000 0.981 334 Q HN 0.566 nan 8.270 nan 0.000 0.483 335 I N 1.350 122.009 120.570 0.149 0.000 2.371 335 I HA 0.125 4.279 4.170 -0.026 0.000 0.282 335 I C 0.728 176.974 176.117 0.216 0.000 1.031 335 I CA -0.113 61.298 61.300 0.185 0.000 1.180 335 I CB 1.232 39.369 38.000 0.230 0.000 1.336 335 I HN 0.011 nan 8.210 nan 0.000 0.467 336 K N 3.342 123.830 120.400 0.147 0.000 2.097 336 K HA -0.047 4.257 4.320 -0.026 0.000 0.205 336 K C 0.654 177.332 176.600 0.131 0.000 1.050 336 K CA 1.073 57.430 56.287 0.117 0.000 0.938 336 K CB 0.548 33.102 32.500 0.089 0.000 0.718 336 K HN 0.587 nan 8.250 nan 0.000 0.442 337 E N -0.238 120.056 120.200 0.155 0.000 2.429 337 E HA 0.388 4.723 4.350 -0.026 0.000 0.276 337 E C -1.789 174.913 176.600 0.171 0.000 0.953 337 E CA -0.710 55.792 56.400 0.171 0.000 0.787 337 E CB 1.767 31.532 29.700 0.108 0.000 1.307 337 E HN -0.116 nan 8.360 nan 0.000 0.458 338 I N 2.191 122.862 120.570 0.168 0.000 2.827 338 I HA 0.278 4.432 4.170 -0.026 0.000 0.298 338 I C -0.451 175.708 176.117 0.071 0.000 1.235 338 I CA -0.439 60.908 61.300 0.078 0.000 1.021 338 I CB 1.970 39.953 38.000 -0.029 0.000 1.259 338 I HN 0.833 nan 8.210 nan 0.000 0.427 339 S N 6.291 122.015 115.700 0.040 0.000 2.563 339 S HA 0.036 4.490 4.470 -0.026 0.000 0.269 339 S C 0.997 175.641 174.600 0.072 0.000 1.364 339 S CA 0.155 58.379 58.200 0.040 0.000 1.010 339 S CB 0.678 63.885 63.200 0.013 0.000 0.877 339 S HN 0.836 nan 8.310 nan 0.000 0.549 340 R N 0.335 120.877 120.500 0.071 0.000 2.210 340 R HA 0.153 4.477 4.340 -0.026 0.000 0.203 340 R C 0.474 176.865 176.300 0.152 0.000 1.010 340 R CA 0.638 56.803 56.100 0.108 0.000 1.008 340 R CB -0.278 30.078 30.300 0.093 0.000 0.923 340 R HN 0.737 nan 8.270 nan 0.000 0.469 341 V N -0.348 119.609 119.914 0.073 0.000 2.644 341 V HA 0.608 4.712 4.120 -0.026 0.000 0.295 341 V C -0.479 175.727 176.094 0.187 0.000 1.053 341 V CA -0.937 61.383 62.300 0.033 0.000 0.987 341 V CB 1.061 32.749 31.823 -0.226 0.000 1.006 341 V HN 0.195 nan 8.190 nan 0.000 0.472 342 F N 1.134 121.155 119.950 0.118 0.000 2.686 342 F HA 0.854 5.366 4.527 -0.026 0.000 0.311 342 F C -0.523 175.424 175.800 0.246 0.000 1.128 342 F CA -1.536 56.544 58.000 0.134 0.000 0.946 342 F CB 1.669 40.701 39.000 0.053 0.000 1.336 342 F HN 0.757 nan 8.300 nan 0.000 0.457 343 R N 1.621 122.295 120.500 0.291 0.000 2.474 343 R HA 0.687 5.012 4.340 -0.026 0.000 0.295 343 R C -1.066 175.439 176.300 0.341 0.000 0.980 343 R CA -0.924 55.308 56.100 0.219 0.000 0.934 343 R CB 2.063 32.509 30.300 0.242 0.000 1.101 343 R HN 0.941 nan 8.270 nan 0.000 0.469 344 R N 3.682 124.334 120.500 0.253 0.000 2.393 344 R HA 0.262 4.586 4.340 -0.026 0.000 0.315 344 R C -0.480 175.888 176.300 0.114 0.000 0.952 344 R CA -0.608 55.644 56.100 0.253 0.000 0.842 344 R CB 1.515 31.943 30.300 0.213 0.000 1.163 344 R HN 0.792 nan 8.270 nan 0.000 0.450 345 M N 3.850 123.356 119.600 -0.157 0.000 2.239 345 M HA 0.268 4.733 4.480 -0.026 0.000 0.348 345 M C -0.265 175.596 176.300 -0.732 0.000 1.239 345 M CA 0.562 55.342 55.300 -0.866 0.000 1.114 345 M CB 0.826 32.958 32.600 -0.780 0.000 1.641 345 M HN 0.873 nan 8.290 nan 0.000 0.453 346 G N 4.308 112.440 108.800 -1.113 0.000 3.108 346 G HA2 0.727 4.671 3.960 -0.026 0.000 0.268 346 G HA3 0.727 4.671 3.960 -0.026 0.000 0.268 346 G C -3.001 171.396 174.900 -0.839 0.000 1.361 346 G CA -1.110 43.169 45.100 -1.367 0.000 1.047 346 G HN 0.529 nan 8.290 nan 0.000 0.540 347 P HA 0.092 nan 4.420 nan 0.000 0.271 347 P C -0.724 176.467 177.300 -0.182 0.000 1.244 347 P CA -0.027 62.873 63.100 -0.332 0.000 0.793 347 P CB 0.771 32.321 31.700 -0.249 0.000 0.984 348 Q N -0.138 119.597 119.800 -0.108 0.000 2.293 348 Q HA 0.119 4.443 4.340 -0.026 0.000 0.251 348 Q C 1.256 177.304 176.000 0.081 0.000 0.930 348 Q CA -0.280 55.508 55.803 -0.025 0.000 0.893 348 Q CB 0.354 29.032 28.738 -0.099 0.000 1.215 348 Q HN 0.476 nan 8.270 nan 0.000 0.425 349 F N 2.183 122.209 119.950 0.127 0.000 2.111 349 F HA -0.265 4.246 4.527 -0.026 0.000 0.300 349 F C 1.480 177.383 175.800 0.172 0.000 1.088 349 F CA 1.768 59.912 58.000 0.240 0.000 1.243 349 F CB -0.230 38.825 39.000 0.093 0.000 0.996 349 F HN 0.572 nan 8.300 nan 0.000 0.483 350 E N 0.463 120.213 120.200 -0.750 0.000 2.463 350 E HA -0.063 4.271 4.350 -0.026 0.000 0.191 350 E C -0.385 176.098 176.600 -0.195 0.000 1.083 350 E CA 0.421 56.526 56.400 -0.493 0.000 0.872 350 E CB -0.889 28.368 29.700 -0.738 0.000 0.966 350 E HN 0.486 nan 8.360 nan 0.000 0.491 351 D N 1.895 122.226 120.400 -0.114 0.000 2.493 351 D HA 0.045 4.670 4.640 -0.026 0.000 0.235 351 D C 0.772 177.049 176.300 -0.038 0.000 1.117 351 D CA -0.325 53.626 54.000 -0.082 0.000 0.930 351 D CB 0.800 41.544 40.800 -0.094 0.000 1.010 351 D HN 0.128 nan 8.370 nan 0.000 0.514 352 E N 2.882 123.070 120.200 -0.020 0.000 2.070 352 E HA -0.286 4.048 4.350 -0.026 0.000 0.197 352 E C 1.658 178.237 176.600 -0.036 0.000 1.004 352 E CA 1.100 57.494 56.400 -0.009 0.000 0.805 352 E CB 0.337 30.038 29.700 0.002 0.000 0.744 352 E HN 0.298 nan 8.360 nan 0.000 0.451 353 R N 0.534 121.011 120.500 -0.039 0.000 2.096 353 R HA -0.137 4.187 4.340 -0.026 0.000 0.229 353 R C 2.218 178.488 176.300 -0.050 0.000 1.134 353 R CA 2.243 58.318 56.100 -0.041 0.000 0.917 353 R CB -0.291 29.986 30.300 -0.037 0.000 0.832 353 R HN 0.213 nan 8.270 nan 0.000 0.430 354 N N -0.118 118.547 118.700 -0.057 0.000 2.149 354 N HA -0.161 4.563 4.740 -0.026 0.000 0.188 354 N C 1.813 177.283 175.510 -0.067 0.000 1.019 354 N CA 1.635 54.648 53.050 -0.061 0.000 0.857 354 N CB -0.280 38.158 38.487 -0.083 0.000 0.997 354 N HN 0.097 nan 8.380 nan 0.000 0.426 355 V N 1.741 121.589 119.914 -0.109 0.000 2.287 355 V HA -0.239 3.865 4.120 -0.026 0.000 0.248 355 V C 2.534 178.517 176.094 -0.186 0.000 1.053 355 V CA 1.571 63.748 62.300 -0.205 0.000 1.027 355 V CB -0.471 31.207 31.823 -0.241 0.000 0.646 355 V HN 0.336 nan 8.190 nan 0.000 0.447 356 K N 0.114 120.436 120.400 -0.130 0.000 2.032 356 K HA -0.236 4.068 4.320 -0.026 0.000 0.209 356 K C 2.262 178.807 176.600 -0.091 0.000 1.048 356 K CA 1.762 57.981 56.287 -0.113 0.000 0.927 356 K CB -0.136 32.321 32.500 -0.072 0.000 0.712 356 K HN 0.427 nan 8.250 nan 0.000 0.441 357 K N -0.300 120.068 120.400 -0.053 0.000 2.057 357 K HA -0.167 4.137 4.320 -0.026 0.000 0.207 357 K C 2.064 178.649 176.600 -0.025 0.000 1.049 357 K CA 1.456 57.722 56.287 -0.035 0.000 0.931 357 K CB -0.317 32.176 32.500 -0.013 0.000 0.714 357 K HN 0.132 nan 8.250 nan 0.000 0.440 358 F N 1.840 121.686 119.950 -0.172 0.000 2.161 358 F HA -0.134 4.378 4.527 -0.026 0.000 0.300 358 F C 1.600 177.281 175.800 -0.199 0.000 1.089 358 F CA 1.326 59.216 58.000 -0.185 0.000 1.282 358 F CB -0.066 38.793 39.000 -0.235 0.000 1.010 358 F HN -0.105 nan 8.300 nan 0.000 0.485 359 L N -0.140 120.925 121.223 -0.262 0.000 2.591 359 L HA -0.003 4.321 4.340 -0.026 0.000 0.228 359 L C 2.213 178.946 176.870 -0.229 0.000 1.133 359 L CA 0.750 55.390 54.840 -0.334 0.000 0.880 359 L CB -0.659 41.193 42.059 -0.346 0.000 1.033 359 L HN 0.245 nan 8.230 nan 0.000 0.450 360 S N -1.362 114.229 115.700 -0.180 0.000 2.496 360 S HA 0.060 4.514 4.470 -0.026 0.000 0.224 360 S C 1.115 175.642 174.600 -0.121 0.000 0.996 360 S CA -0.210 57.915 58.200 -0.124 0.000 0.927 360 S CB 0.032 63.180 63.200 -0.087 0.000 0.774 360 S HN 0.188 nan 8.310 nan 0.000 0.524 361 R N 4.411 124.813 120.500 -0.163 0.000 2.248 361 R HA 0.206 4.530 4.340 -0.026 0.000 0.328 361 R C -0.177 176.043 176.300 -0.134 0.000 1.067 361 R CA -0.141 55.876 56.100 -0.138 0.000 0.924 361 R CB -0.033 30.169 30.300 -0.164 0.000 1.013 361 R HN 0.670 nan 8.270 nan 0.000 0.454 362 N N 3.949 122.596 118.700 -0.089 0.000 2.475 362 N HA 0.087 4.811 4.740 -0.026 0.000 0.267 362 N C -0.490 174.980 175.510 -0.065 0.000 1.169 362 N CA 0.012 53.018 53.050 -0.074 0.000 0.947 362 N CB 1.336 39.791 38.487 -0.054 0.000 1.061 362 N HN 0.392 nan 8.380 nan 0.000 0.466 363 R N 0.879 121.345 120.500 -0.057 0.000 2.930 363 R HA 0.606 4.930 4.340 -0.026 0.000 0.257 363 R C 0.536 176.816 176.300 -0.032 0.000 1.107 363 R CA -0.906 55.177 56.100 -0.028 0.000 0.999 363 R CB 0.996 31.290 30.300 -0.010 0.000 1.209 363 R HN 0.590 nan 8.270 nan 0.000 0.486 364 A N 0.456 123.255 122.820 -0.036 0.000 2.016 364 A HA 0.086 4.391 4.320 -0.026 0.000 0.217 364 A C 0.643 178.007 177.584 -0.366 0.000 1.162 364 A CA 1.043 52.943 52.037 -0.229 0.000 0.662 364 A CB -0.027 18.777 19.000 -0.327 0.000 0.812 364 A HN 0.521 nan 8.150 nan 0.000 0.450 365 F N -0.560 119.434 119.950 0.074 0.000 2.850 365 F HA 0.386 4.897 4.527 -0.026 0.000 0.329 365 F C 0.392 176.333 175.800 0.235 0.000 1.182 365 F CA -0.462 57.617 58.000 0.131 0.000 1.270 365 F CB 0.289 39.381 39.000 0.153 0.000 0.979 365 F HN 0.213 nan 8.300 nan 0.000 0.506 366 R N 2.270 122.946 120.500 0.293 0.000 1.933 366 R HA -0.131 4.193 4.340 -0.026 0.000 0.367 366 R C -2.950 173.585 176.300 0.392 0.000 1.206 366 R CA -0.314 55.948 56.100 0.271 0.000 1.060 366 R CB -0.621 29.823 30.300 0.241 0.000 3.102 366 R HN 0.124 nan 8.270 nan 0.000 0.490 367 P HA 0.133 nan 4.420 nan 0.000 0.270 367 P C -0.474 177.127 177.300 0.501 0.000 1.223 367 P CA 0.087 63.391 63.100 0.341 0.000 0.785 367 P CB 0.313 32.158 31.700 0.241 0.000 0.923 368 F N -1.208 118.920 119.950 0.297 0.000 2.640 368 F HA 0.687 5.198 4.527 -0.026 0.000 0.324 368 F C -0.688 175.108 175.800 -0.007 0.000 1.077 368 F CA -1.810 56.266 58.000 0.126 0.000 0.965 368 F CB 0.611 39.630 39.000 0.031 0.000 1.351 368 F HN 0.025 nan 8.300 nan 0.000 0.487 369 I N 1.391 121.828 120.570 -0.222 0.000 2.336 369 I HA 0.375 4.529 4.170 -0.026 0.000 0.292 369 I C -0.762 175.326 176.117 -0.050 0.000 0.991 369 I CA -0.256 60.790 61.300 -0.422 0.000 1.227 369 I CB 1.572 39.137 38.000 -0.725 0.000 1.366 369 I HN 0.756 nan 8.210 nan 0.000 0.466 370 E N 6.841 127.075 120.200 0.057 0.000 2.260 370 E HA 0.249 4.583 4.350 -0.026 0.000 0.266 370 E C -0.856 175.824 176.600 0.134 0.000 0.887 370 E CA -0.615 55.828 56.400 0.071 0.000 0.777 370 E CB 0.908 30.572 29.700 -0.060 0.000 1.205 370 E HN 0.562 nan 8.360 nan 0.000 0.414 371 N N 3.410 122.141 118.700 0.052 0.000 2.705 371 N HA -0.261 4.463 4.740 -0.026 0.000 0.255 371 N C 0.600 176.174 175.510 0.107 0.000 1.008 371 N CA 1.605 54.696 53.050 0.069 0.000 0.742 371 N CB -1.143 37.395 38.487 0.085 0.000 0.906 371 N HN 1.017 nan 8.380 nan 0.000 0.541 372 G N -0.805 108.039 108.800 0.075 0.000 2.268 372 G HA2 -0.353 3.591 3.960 -0.026 0.000 0.240 372 G HA3 -0.353 3.591 3.960 -0.026 0.000 0.240 372 G C 0.053 175.087 174.900 0.223 0.000 1.010 372 G CA 0.673 45.889 45.100 0.193 0.000 0.618 372 G HN 0.853 nan 8.290 nan 0.000 0.516 373 R N -1.027 119.543 120.500 0.116 0.000 2.867 373 R HA 0.647 4.971 4.340 -0.026 0.000 0.268 373 R C -0.654 175.594 176.300 -0.086 0.000 1.014 373 R CA -1.230 54.879 56.100 0.015 0.000 0.946 373 R CB 0.995 31.226 30.300 -0.114 0.000 1.208 373 R HN 0.132 nan 8.270 nan 0.000 0.477 374 W N 0.506 121.655 121.300 -0.253 0.000 2.184 374 W HA 0.338 4.982 4.660 -0.026 0.000 0.338 374 W C -0.611 175.523 176.519 -0.641 0.000 1.257 374 W CA 0.432 57.620 57.345 -0.260 0.000 1.243 374 W CB 0.612 29.970 29.460 -0.170 0.000 1.122 374 W HN 0.448 nan 8.180 nan 0.000 0.585 375 W N 0.716 121.900 121.300 -0.193 0.000 3.167 375 W HA 0.660 5.304 4.660 -0.027 0.000 0.324 375 W C -0.688 175.654 176.519 -0.294 0.000 1.230 375 W CA -1.230 55.870 57.345 -0.407 0.000 1.184 375 W CB 0.964 29.806 29.460 -1.030 0.000 1.414 375 W HN 0.443 nan 8.180 nan 0.000 0.551 376 A N 1.506 124.414 122.820 0.147 0.000 2.454 376 A HA 0.893 5.197 4.320 -0.026 0.000 0.302 376 A C -1.848 175.693 177.584 -0.072 0.000 1.079 376 A CA -0.773 51.275 52.037 0.019 0.000 0.731 376 A CB 0.871 19.829 19.000 -0.069 0.000 1.299 376 A HN 0.497 nan 8.150 nan 0.000 0.413 377 F N 0.625 120.662 119.950 0.146 0.000 2.385 377 F HA 0.600 5.111 4.527 -0.026 0.000 0.336 377 F C 0.742 176.444 175.800 -0.162 0.000 1.100 377 F CA 0.163 58.153 58.000 -0.018 0.000 1.116 377 F CB 1.692 40.679 39.000 -0.021 0.000 1.166 377 F HN 0.716 nan 8.300 nan 0.000 0.511 378 E N 1.359 121.363 120.200 -0.328 0.000 2.423 378 E HA 0.581 4.915 4.350 -0.026 0.000 0.269 378 E C -1.194 175.195 176.600 -0.351 0.000 0.948 378 E CA -0.747 55.389 56.400 -0.439 0.000 0.802 378 E CB 1.386 30.595 29.700 -0.819 0.000 1.339 378 E HN 0.283 nan 8.360 nan 0.000 0.445 379 M N 1.060 120.657 119.600 -0.005 0.000 2.456 379 M HA 0.494 4.958 4.480 -0.026 0.000 0.324 379 M C -0.425 176.093 176.300 0.363 0.000 1.124 379 M CA -0.483 54.928 55.300 0.186 0.000 0.959 379 M CB 1.582 34.268 32.600 0.143 0.000 1.692 379 M HN 0.398 nan 8.290 nan 0.000 0.444 380 R N 1.030 121.700 120.500 0.284 0.000 2.500 380 R HA 0.303 4.627 4.340 -0.026 0.000 0.275 380 R C 0.900 177.151 176.300 -0.083 0.000 1.051 380 R CA -0.605 55.508 56.100 0.021 0.000 1.088 380 R CB 1.371 31.616 30.300 -0.092 0.000 1.063 380 R HN 0.470 nan 8.270 nan 0.000 0.511 381 K N 1.623 121.838 120.400 -0.309 0.000 2.418 381 K HA 0.067 4.372 4.320 -0.026 0.000 0.195 381 K C -0.148 176.421 176.600 -0.052 0.000 1.035 381 K CA 0.710 56.894 56.287 -0.172 0.000 1.003 381 K CB 0.183 32.590 32.500 -0.154 0.000 0.793 381 K HN 0.365 nan 8.250 nan 0.000 0.494 382 F N -2.406 117.629 119.950 0.142 0.000 2.668 382 F HA 0.293 4.804 4.527 -0.026 0.000 0.309 382 F C 0.393 176.303 175.800 0.184 0.000 1.117 382 F CA -1.246 56.842 58.000 0.147 0.000 0.951 382 F CB 0.823 39.918 39.000 0.158 0.000 1.323 382 F HN -0.185 nan 8.300 nan 0.000 0.451 383 T N -2.794 112.030 114.554 0.451 0.000 3.058 383 T HA 0.369 4.703 4.350 -0.026 0.000 0.278 383 T C 0.058 175.009 174.700 0.418 0.000 0.974 383 T CA 0.541 62.873 62.100 0.387 0.000 0.893 383 T CB -0.462 68.535 68.868 0.215 0.000 1.138 383 T HN 1.079 nan 8.240 nan 0.000 0.529 384 T N -1.289 113.429 114.554 0.274 0.000 2.906 384 T HA 0.614 4.948 4.350 -0.026 0.000 0.295 384 T C -2.539 171.799 174.700 -0.604 0.000 1.075 384 T CA -1.829 60.265 62.100 -0.009 0.000 1.005 384 T CB 2.163 70.990 68.868 -0.068 0.000 1.136 384 T HN -0.327 nan 8.240 nan 0.000 0.498 385 P HA -0.072 nan 4.420 nan 0.000 0.213 385 P C 1.204 177.912 177.300 -0.987 0.000 1.170 385 P CA 1.226 63.545 63.100 -1.302 0.000 0.898 385 P CB 0.048 31.352 31.700 -0.660 0.000 0.787 386 E N -0.128 119.476 120.200 -0.995 0.000 2.097 386 E HA -0.230 4.105 4.350 -0.026 0.000 0.196 386 E C 2.035 178.338 176.600 -0.494 0.000 1.000 386 E CA 1.371 57.233 56.400 -0.898 0.000 0.804 386 E CB -0.711 28.605 29.700 -0.639 0.000 0.740 386 E HN 0.397 nan 8.360 nan 0.000 0.454 387 E N -0.214 119.766 120.200 -0.368 0.000 2.058 387 E HA -0.168 4.167 4.350 -0.026 0.000 0.194 387 E C 2.238 178.639 176.600 -0.332 0.000 0.997 387 E CA 1.067 57.344 56.400 -0.204 0.000 0.801 387 E CB -0.339 29.344 29.700 -0.029 0.000 0.746 387 E HN 0.386 nan 8.360 nan 0.000 0.450 388 G N 0.459 108.855 108.800 -0.672 0.000 2.446 388 G HA2 -0.256 3.689 3.960 -0.026 0.000 0.217 388 G HA3 -0.256 3.689 3.960 -0.026 0.000 0.217 388 G C 1.695 176.296 174.900 -0.499 0.000 1.168 388 G CA 0.985 45.446 45.100 -1.065 0.000 0.771 388 G HN 0.162 nan 8.290 nan 0.000 0.551 389 V N 0.899 120.590 119.914 -0.372 0.000 2.343 389 V HA -0.160 3.944 4.120 -0.026 0.000 0.247 389 V C 2.780 178.759 176.094 -0.192 0.000 1.051 389 V CA 1.974 64.096 62.300 -0.297 0.000 1.036 389 V CB -0.495 31.220 31.823 -0.179 0.000 0.654 389 V HN 0.383 nan 8.190 nan 0.000 0.451 390 R N -0.185 120.254 120.500 -0.102 0.000 2.127 390 R HA -0.175 4.149 4.340 -0.026 0.000 0.238 390 R C 2.514 178.873 176.300 0.099 0.000 1.134 390 R CA 1.840 58.011 56.100 0.119 0.000 0.975 390 R CB -0.286 30.049 30.300 0.057 0.000 0.865 390 R HN 0.504 nan 8.270 nan 0.000 0.447 391 S N -0.546 115.138 115.700 -0.028 0.000 2.362 391 S HA -0.136 4.318 4.470 -0.026 0.000 0.221 391 S C 1.698 176.281 174.600 -0.029 0.000 1.032 391 S CA 0.684 58.907 58.200 0.039 0.000 0.973 391 S CB -0.385 62.899 63.200 0.139 0.000 0.849 391 S HN 0.505 nan 8.310 nan 0.000 0.465 392 Y N 2.346 122.381 120.300 -0.442 0.000 2.089 392 Y HA -0.038 4.496 4.550 -0.026 0.000 0.282 392 Y C 2.484 178.205 175.900 -0.298 0.000 1.139 392 Y CA 1.450 59.173 58.100 -0.627 0.000 1.123 392 Y CB -1.104 36.516 38.460 -1.400 0.000 0.980 392 Y HN 0.288 nan 8.280 nan 0.000 0.493 393 A N -0.914 121.677 122.820 -0.382 0.000 1.940 393 A HA -0.201 4.103 4.320 -0.026 0.000 0.219 393 A C 2.418 179.899 177.584 -0.173 0.000 1.176 393 A CA 2.125 53.876 52.037 -0.477 0.000 0.631 393 A CB -1.131 17.280 19.000 -0.981 0.000 0.814 393 A HN 0.510 nan 8.150 nan 0.000 0.446 394 S N -0.672 115.068 115.700 0.067 0.000 2.383 394 S HA -0.116 4.338 4.470 -0.026 0.000 0.227 394 S C 2.084 176.825 174.600 0.235 0.000 1.026 394 S CA 1.897 60.242 58.200 0.240 0.000 0.981 394 S CB -0.370 62.962 63.200 0.219 0.000 0.818 394 S HN 0.911 nan 8.310 nan 0.000 0.472 395 T N -1.715 112.910 114.554 0.118 0.000 3.040 395 T HA 0.137 4.471 4.350 -0.026 0.000 0.252 395 T C 0.811 175.371 174.700 -0.233 0.000 1.064 395 T CA 0.393 62.519 62.100 0.043 0.000 1.110 395 T CB -0.240 68.657 68.868 0.049 0.000 0.921 395 T HN 0.377 nan 8.240 nan 0.000 0.480 396 H N 0.623 119.417 119.070 -0.460 0.000 2.528 396 H HA 0.314 4.854 4.556 -0.026 0.000 0.282 396 H C 1.493 176.451 175.328 -0.617 0.000 1.097 396 H CA -1.162 54.499 56.048 -0.645 0.000 1.121 396 H CB -0.406 28.775 29.762 -0.968 0.000 1.590 396 H HN 0.505 nan 8.280 nan 0.000 0.553 397 W N -0.064 121.096 121.300 -0.234 0.000 2.313 397 W HA -0.272 4.372 4.660 -0.026 0.000 0.293 397 W C 1.231 177.656 176.519 -0.157 0.000 1.216 397 W CA 1.127 58.337 57.345 -0.225 0.000 1.223 397 W CB -0.890 28.473 29.460 -0.162 0.000 1.138 397 W HN 0.391 nan 8.180 nan 0.000 0.535 398 H N 0.690 118.995 119.070 -1.276 0.000 2.545 398 H HA -0.062 4.478 4.556 -0.026 0.000 0.282 398 H C 1.371 176.411 175.328 -0.479 0.000 1.020 398 H CA 1.764 57.146 56.048 -1.109 0.000 1.243 398 H CB -0.016 28.795 29.762 -1.585 0.000 1.377 398 H HN 0.111 nan 8.280 nan 0.000 0.581 399 T N 0.198 114.557 114.554 -0.325 0.000 3.086 399 T HA 0.148 4.482 4.350 -0.026 0.000 0.250 399 T C 1.515 176.136 174.700 -0.132 0.000 1.074 399 T CA -0.270 61.731 62.100 -0.164 0.000 0.988 399 T CB -0.045 68.794 68.868 -0.048 0.000 0.988 399 T HN 0.285 nan 8.240 nan 0.000 0.530 400 L N 1.354 122.478 121.223 -0.165 0.000 2.688 400 L HA 0.460 4.784 4.340 -0.026 0.000 0.234 400 L C 0.981 177.768 176.870 -0.138 0.000 1.192 400 L CA -0.373 54.392 54.840 -0.125 0.000 0.984 400 L CB -0.744 41.225 42.059 -0.149 0.000 1.232 400 L HN 0.286 nan 8.230 nan 0.000 0.465 401 G N 0.889 109.596 108.800 -0.156 0.000 2.911 401 G HA2 -0.198 3.746 3.960 -0.026 0.000 0.686 401 G HA3 -0.198 3.746 3.960 -0.026 0.000 0.686 401 G C 0.163 174.968 174.900 -0.157 0.000 1.136 401 G CA -0.119 44.895 45.100 -0.144 0.000 0.764 401 G HN 0.182 nan 8.290 nan 0.000 0.626 402 K N 1.351 121.663 120.400 -0.148 0.000 2.034 402 K HA -0.163 4.141 4.320 -0.026 0.000 0.214 402 K C 2.126 178.691 176.600 -0.058 0.000 1.051 402 K CA 2.829 59.041 56.287 -0.124 0.000 0.931 402 K CB -0.248 32.202 32.500 -0.082 0.000 0.715 402 K HN 0.501 nan 8.250 nan 0.000 0.446 403 N N -0.168 118.503 118.700 -0.048 0.000 2.182 403 N HA -0.091 4.634 4.740 -0.026 0.000 0.186 403 N C 1.919 177.422 175.510 -0.011 0.000 1.036 403 N CA 1.531 54.570 53.050 -0.018 0.000 0.850 403 N CB -0.509 37.968 38.487 -0.017 0.000 1.010 403 N HN 0.029 nan 8.380 nan 0.000 0.432 404 V N 1.606 121.499 119.914 -0.035 0.000 2.317 404 V HA -0.218 3.886 4.120 -0.026 0.000 0.251 404 V C 2.438 178.433 176.094 -0.166 0.000 1.065 404 V CA 2.198 64.454 62.300 -0.074 0.000 1.049 404 V CB -1.242 30.507 31.823 -0.122 0.000 0.651 404 V HN 0.415 nan 8.190 nan 0.000 0.450 405 G N -1.201 107.545 108.800 -0.090 0.000 2.408 405 G HA2 -0.207 3.737 3.960 -0.026 0.000 0.217 405 G HA3 -0.207 3.737 3.960 -0.026 0.000 0.217 405 G C 1.473 176.489 174.900 0.192 0.000 1.150 405 G CA 0.694 45.816 45.100 0.036 0.000 0.776 405 G HN 0.558 nan 8.290 nan 0.000 0.542 406 E N 0.084 120.351 120.200 0.112 0.000 2.150 406 E HA -0.059 4.275 4.350 -0.026 0.000 0.193 406 E C 2.622 179.190 176.600 -0.053 0.000 0.985 406 E CA 0.861 57.275 56.400 0.023 0.000 0.814 406 E CB -0.002 29.718 29.700 0.034 0.000 0.752 406 E HN 0.404 nan 8.360 nan 0.000 0.466 407 S N 0.279 115.979 115.700 0.000 0.000 2.357 407 S HA -0.071 4.383 4.470 -0.026 0.000 0.221 407 S C 1.940 176.571 174.600 0.051 0.000 1.031 407 S CA 0.602 58.842 58.200 0.067 0.000 0.982 407 S CB -0.084 63.233 63.200 0.196 0.000 0.853 407 S HN 0.167 nan 8.310 nan 0.000 0.458 408 I N 1.799 122.319 120.570 -0.084 0.000 2.286 408 I HA -0.168 3.986 4.170 -0.026 0.000 0.248 408 I C 2.794 178.901 176.117 -0.017 0.000 1.115 408 I CA 1.323 62.555 61.300 -0.112 0.000 1.392 408 I CB -0.400 37.374 38.000 -0.376 0.000 1.065 408 I HN 0.328 nan 8.210 nan 0.000 0.418 409 R N 1.764 122.158 120.500 -0.177 0.000 2.127 409 R HA -0.227 4.097 4.340 -0.026 0.000 0.238 409 R C 1.984 178.105 176.300 -0.299 0.000 1.134 409 R CA 2.155 57.948 56.100 -0.513 0.000 0.975 409 R CB -0.202 29.245 30.300 -1.422 0.000 0.865 409 R HN 0.630 nan 8.270 nan 0.000 0.447 410 E N -1.814 118.291 120.200 -0.157 0.000 2.250 410 E HA -0.097 4.237 4.350 -0.026 0.000 0.192 410 E C -0.225 176.434 176.600 0.099 0.000 0.986 410 E CA 0.228 56.596 56.400 -0.052 0.000 0.849 410 E CB 0.086 29.769 29.700 -0.030 0.000 0.797 410 E HN 0.350 nan 8.360 nan 0.000 0.482 411 Y N 0.120 120.448 120.300 0.045 0.000 2.465 411 Y HA 0.412 4.946 4.550 -0.026 0.000 0.323 411 Y C -2.012 174.039 175.900 0.252 0.000 1.191 411 Y CA -1.515 56.634 58.100 0.081 0.000 1.082 411 Y CB 1.332 39.834 38.460 0.070 0.000 1.334 411 Y HN 0.065 nan 8.280 nan 0.000 0.449 412 F N 3.940 123.139 119.950 -1.252 0.000 2.744 412 F HA 0.718 5.229 4.527 -0.026 0.000 0.311 412 F C -2.195 173.191 175.800 -0.691 0.000 1.144 412 F CA -0.569 56.914 58.000 -0.862 0.000 0.938 412 F CB 1.381 40.197 39.000 -0.307 0.000 1.292 412 F HN 0.615 nan 8.300 nan 0.000 0.444 413 E N 2.200 122.296 120.200 -0.173 0.000 2.412 413 E HA 0.683 5.017 4.350 -0.026 0.000 0.279 413 E C -2.080 174.619 176.600 0.166 0.000 0.984 413 E CA -1.109 55.209 56.400 -0.137 0.000 0.788 413 E CB 2.717 32.352 29.700 -0.109 0.000 1.277 413 E HN 0.589 nan 8.360 nan 0.000 0.455 414 I N 2.183 122.827 120.570 0.123 0.000 2.354 414 I HA 0.366 4.520 4.170 -0.026 0.000 0.292 414 I C -0.247 175.934 176.117 0.107 0.000 0.989 414 I CA -0.312 61.093 61.300 0.176 0.000 1.188 414 I CB 1.125 39.196 38.000 0.117 0.000 1.342 414 I HN 0.485 nan 8.210 nan 0.000 0.457 415 I N 4.433 125.092 120.570 0.148 0.000 2.947 415 I HA 0.826 4.980 4.170 -0.026 0.000 0.314 415 I C 0.152 176.324 176.117 0.092 0.000 1.028 415 I CA -0.441 60.908 61.300 0.082 0.000 1.077 415 I CB 1.940 39.985 38.000 0.075 0.000 1.274 415 I HN 0.761 nan 8.210 nan 0.000 0.485 416 S N 1.094 116.789 115.700 -0.007 0.000 2.701 416 S HA 0.611 5.066 4.470 -0.026 0.000 0.267 416 S C -0.337 174.163 174.600 -0.167 0.000 1.034 416 S CA -0.421 57.752 58.200 -0.045 0.000 0.867 416 S CB 0.471 63.703 63.200 0.053 0.000 1.123 416 S HN 1.909 nan 8.310 nan 0.000 0.470 417 G N 1.487 110.155 108.800 -0.221 0.000 2.601 417 G HA2 -0.203 3.741 3.960 -0.026 0.000 0.261 417 G HA3 -0.203 3.741 3.960 -0.026 0.000 0.261 417 G C 0.541 175.172 174.900 -0.448 0.000 1.289 417 G CA 0.703 45.671 45.100 -0.220 0.000 0.920 417 G HN 1.128 nan 8.290 nan 0.000 0.571 418 E N 0.260 120.365 120.200 -0.157 0.000 2.065 418 E HA -0.250 4.085 4.350 -0.026 0.000 0.201 418 E C 2.320 178.838 176.600 -0.137 0.000 1.016 418 E CA 1.742 58.118 56.400 -0.040 0.000 0.818 418 E CB -0.436 29.303 29.700 0.065 0.000 0.749 418 E HN 0.679 nan 8.360 nan 0.000 0.453 419 K N 0.702 121.034 120.400 -0.113 0.000 2.173 419 K HA -0.206 4.098 4.320 -0.026 0.000 0.207 419 K C 2.175 178.701 176.600 -0.123 0.000 1.046 419 K CA 1.076 57.313 56.287 -0.083 0.000 0.929 419 K CB -0.134 32.331 32.500 -0.058 0.000 0.720 419 K HN 0.043 nan 8.250 nan 0.000 0.453 420 L N 0.316 121.372 121.223 -0.278 0.000 2.179 420 L HA 0.018 4.343 4.340 -0.026 0.000 0.208 420 L C 1.532 178.275 176.870 -0.211 0.000 1.096 420 L CA 1.413 56.089 54.840 -0.274 0.000 0.779 420 L CB -0.300 41.536 42.059 -0.370 0.000 0.922 420 L HN 0.162 nan 8.230 nan 0.000 0.443 421 F N -0.824 119.126 119.950 -0.001 0.000 2.604 421 F HA -0.095 4.416 4.527 -0.026 0.000 0.298 421 F C 2.241 178.025 175.800 -0.026 0.000 1.131 421 F CA 0.213 58.202 58.000 -0.019 0.000 1.457 421 F CB -0.189 38.806 39.000 -0.009 0.000 1.095 421 F HN 0.039 nan 8.300 nan 0.000 0.574 422 K N 0.644 121.106 120.400 0.102 0.000 2.062 422 K HA -0.059 4.246 4.320 -0.026 0.000 0.205 422 K C 0.778 177.392 176.600 0.024 0.000 1.051 422 K CA 0.605 56.928 56.287 0.059 0.000 0.941 422 K CB -0.153 32.367 32.500 0.033 0.000 0.719 422 K HN -0.060 nan 8.250 nan 0.000 0.440 423 E N 1.181 121.377 120.200 -0.006 0.000 2.458 423 E HA -0.074 4.260 4.350 -0.026 0.000 0.264 423 E C -2.100 174.421 176.600 -0.132 0.000 1.097 423 E CA -1.000 55.365 56.400 -0.060 0.000 0.973 423 E CB -0.190 29.456 29.700 -0.091 0.000 0.963 423 E HN 0.175 nan 8.360 nan 0.000 0.451 424 P HA 0.024 nan 4.420 nan 0.000 0.225 424 P C 0.325 177.440 177.300 -0.308 0.000 1.768 424 P CA 0.255 63.246 63.100 -0.182 0.000 0.943 424 P CB -0.319 31.328 31.700 -0.089 0.000 1.936 425 V N -2.269 117.480 119.914 -0.275 0.000 3.329 425 V HA 0.088 4.192 4.120 -0.026 0.000 0.317 425 V C 1.802 177.832 176.094 -0.107 0.000 1.495 425 V CA 0.539 62.686 62.300 -0.255 0.000 1.105 425 V CB -0.594 31.009 31.823 -0.366 0.000 0.985 425 V HN 0.192 nan 8.190 nan 0.000 0.475 426 T N -1.064 113.455 114.554 -0.058 0.000 2.746 426 T HA -0.070 4.264 4.350 -0.026 0.000 0.267 426 T C 1.985 176.662 174.700 -0.038 0.000 1.039 426 T CA 2.034 64.123 62.100 -0.018 0.000 1.142 426 T CB -0.417 68.442 68.868 -0.015 0.000 0.866 426 T HN 0.924 nan 8.240 nan 0.000 0.444 427 A N 2.062 124.853 122.820 -0.048 0.000 1.855 427 A HA -0.055 4.249 4.320 -0.026 0.000 0.215 427 A C 2.297 179.848 177.584 -0.055 0.000 1.191 427 A CA 1.772 53.781 52.037 -0.047 0.000 0.613 427 A CB -0.847 18.129 19.000 -0.041 0.000 0.829 427 A HN 0.518 nan 8.150 nan 0.000 0.442 428 E N 0.354 120.512 120.200 -0.070 0.000 2.070 428 E HA -0.190 4.144 4.350 -0.026 0.000 0.197 428 E C 1.909 178.461 176.600 -0.079 0.000 1.004 428 E CA 1.325 57.670 56.400 -0.090 0.000 0.805 428 E CB -0.488 29.145 29.700 -0.113 0.000 0.744 428 E HN 0.622 nan 8.360 nan 0.000 0.451 429 L N -0.209 120.979 121.223 -0.058 0.000 2.012 429 L HA -0.256 4.068 4.340 -0.026 0.000 0.210 429 L C 2.427 179.281 176.870 -0.027 0.000 1.073 429 L CA 1.085 55.908 54.840 -0.028 0.000 0.748 429 L CB -0.443 41.631 42.059 0.024 0.000 0.891 429 L HN 0.307 nan 8.230 nan 0.000 0.431 430 C N -0.310 118.970 119.300 -0.034 0.000 2.425 430 C HA -0.154 4.290 4.460 -0.026 0.000 0.277 430 C C 2.790 177.757 174.990 -0.039 0.000 1.280 430 C CA 1.047 60.042 59.018 -0.038 0.000 1.744 430 C CB -0.541 27.174 27.740 -0.043 0.000 1.989 430 C HN 0.540 nan 8.230 nan 0.000 0.491 431 E N 0.674 120.846 120.200 -0.047 0.000 2.110 431 E HA -0.198 4.136 4.350 -0.026 0.000 0.193 431 E C 2.066 178.634 176.600 -0.053 0.000 0.988 431 E CA 1.395 57.763 56.400 -0.053 0.000 0.804 431 E CB -0.506 29.154 29.700 -0.067 0.000 0.745 431 E HN 0.606 nan 8.360 nan 0.000 0.458 432 M N -0.620 118.946 119.600 -0.056 0.000 2.067 432 M HA -0.084 4.380 4.480 -0.026 0.000 0.260 432 M C 1.678 177.965 176.300 -0.022 0.000 1.069 432 M CA 1.617 56.887 55.300 -0.049 0.000 1.117 432 M CB 0.014 32.581 32.600 -0.055 0.000 1.334 432 M HN 0.162 nan 8.290 nan 0.000 0.407 433 M N -0.490 119.101 119.600 -0.014 0.000 2.628 433 M HA 0.164 4.629 4.480 -0.026 0.000 0.232 433 M C 0.973 177.268 176.300 -0.008 0.000 1.128 433 M CA 0.603 55.902 55.300 -0.001 0.000 1.040 433 M CB -0.202 32.402 32.600 0.006 0.000 1.608 433 M HN 0.602 nan 8.290 nan 0.000 0.507 434 G N 1.293 110.083 108.800 -0.018 0.000 2.225 434 G HA2 -0.225 3.719 3.960 -0.026 0.000 0.267 434 G HA3 -0.225 3.719 3.960 -0.026 0.000 0.267 434 G C 0.115 175.003 174.900 -0.020 0.000 1.024 434 G CA -0.105 44.984 45.100 -0.019 0.000 0.784 434 G HN 0.366 nan 8.290 nan 0.000 0.507 435 V N 0.886 120.786 119.914 -0.023 0.000 2.720 435 V HA 0.303 4.408 4.120 -0.026 0.000 0.307 435 V C 0.927 177.005 176.094 -0.026 0.000 1.071 435 V CA 1.293 63.577 62.300 -0.027 0.000 1.199 435 V CB 0.923 32.724 31.823 -0.036 0.000 0.900 435 V HN 0.746 nan 8.190 nan 0.000 0.494 436 K N 3.361 123.747 120.400 -0.023 0.000 2.371 436 K HA 0.833 5.137 4.320 -0.026 0.000 0.251 436 K C -1.013 175.575 176.600 -0.020 0.000 0.934 436 K CA -0.729 55.546 56.287 -0.021 0.000 0.798 436 K CB 2.681 35.171 32.500 -0.017 0.000 1.204 436 K HN 0.660 nan 8.250 nan 0.000 0.427 437 D N 0.000 120.389 120.400 -0.018 0.000 6.856 437 D HA 0.000 4.624 4.640 -0.026 0.000 0.175 437 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 437 D CB 0.000 40.789 40.800 -0.017 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683