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 1gx3_1_C DATA FIRST_RESID 2 DATA SEQUENCE AMDLGGYLTR IGLDGRPRPD LGTLHAIVAA HNRSIPFENL DPLLGIPVAD DATA SEQUENCE LSAEALFAKL VDRRRGGYCY EHNGLLGYVL EELGFEVERL SGRVVWMRAD DATA SEQUENCE DAPLPAQTHN VLSVAVPGAD GRYLVDVGFG GQTLTSPIRL EAGPVQQTRH DATA SEQUENCE EPYRLTRHGD DHTLAAQVRG EWQPLYTFTT EPRPRIDLEV GSWYVSTHPG DATA SEQUENCE SHFVTGLTVA VVTDDARYNL RGRNLAVHRS GATEHIRFDS AAQVLDAIVN DATA SEQUENCE RFGIDLGDLA GRDVQARVAE VLDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.542 177.584 -0.070 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 M N 1.000 120.554 119.600 -0.077 0.000 2.364 3 M HA 0.473 4.953 4.480 -0.000 0.000 0.334 3 M C -1.265 174.961 176.300 -0.125 0.000 1.107 3 M CA -0.489 54.721 55.300 -0.150 0.000 0.988 3 M CB 1.471 33.975 32.600 -0.159 0.000 1.673 3 M HN 0.771 nan 8.290 nan 0.000 0.441 4 D N 4.253 124.550 120.400 -0.171 0.000 2.336 4 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 4 D C 0.268 176.530 176.300 -0.063 0.000 1.213 4 D CA 0.131 54.075 54.000 -0.094 0.000 0.870 4 D CB 0.587 41.332 40.800 -0.092 0.000 1.076 4 D HN 0.679 nan 8.370 nan 0.000 0.483 5 L N 3.055 124.313 121.223 0.058 0.000 2.607 5 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 5 L C 2.285 179.297 176.870 0.236 0.000 1.123 5 L CA 0.023 54.991 54.840 0.212 0.000 0.890 5 L CB 0.212 42.398 42.059 0.212 0.000 1.103 5 L HN 0.495 nan 8.230 nan 0.000 0.468 6 G N 0.859 109.740 108.800 0.136 0.000 2.491 6 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 6 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 6 G C 1.566 176.541 174.900 0.125 0.000 1.180 6 G CA 0.930 46.096 45.100 0.110 0.000 0.774 6 G HN 0.447 nan 8.290 nan 0.000 0.562 7 G N -0.122 108.763 108.800 0.143 0.000 2.476 7 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 7 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 7 G C 1.674 176.675 174.900 0.168 0.000 1.164 7 G CA 1.290 46.476 45.100 0.144 0.000 0.768 7 G HN 0.482 nan 8.290 nan 0.000 0.560 8 Y N 1.112 121.512 120.300 0.166 0.000 2.145 8 Y HA -0.030 4.520 4.550 -0.000 0.000 0.286 8 Y C 2.626 178.568 175.900 0.069 0.000 1.145 8 Y CA 1.471 59.641 58.100 0.116 0.000 1.148 8 Y CB -0.267 38.304 38.460 0.184 0.000 0.981 8 Y HN 0.120 nan 8.280 nan 0.000 0.507 9 L N -0.831 120.467 121.223 0.125 0.000 2.017 9 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 9 L C 2.373 179.204 176.870 -0.064 0.000 1.073 9 L CA 1.930 56.786 54.840 0.027 0.000 0.745 9 L CB -1.041 41.097 42.059 0.131 0.000 0.894 9 L HN 0.207 nan 8.230 nan 0.000 0.432 10 T N -0.923 113.617 114.554 -0.024 0.000 2.684 10 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 10 T C 1.972 176.618 174.700 -0.090 0.000 1.036 10 T CA 1.606 63.683 62.100 -0.037 0.000 1.148 10 T CB -0.251 68.614 68.868 -0.005 0.000 0.863 10 T HN 0.158 nan 8.240 nan 0.000 0.436 11 R N 1.748 122.167 120.500 -0.135 0.000 2.103 11 R HA -0.073 4.267 4.340 -0.000 0.000 0.242 11 R C 2.065 178.224 176.300 -0.234 0.000 1.142 11 R CA 1.511 57.501 56.100 -0.183 0.000 0.960 11 R CB -0.667 29.499 30.300 -0.223 0.000 0.858 11 R HN 0.694 nan 8.270 nan 0.000 0.439 12 I N -3.677 116.695 120.570 -0.330 0.000 3.875 12 I HA 0.449 4.619 4.170 -0.000 0.000 0.329 12 I C 0.760 176.797 176.117 -0.133 0.000 1.295 12 I CA 0.389 61.526 61.300 -0.272 0.000 1.129 12 I CB 0.404 38.165 38.000 -0.398 0.000 1.008 12 I HN 0.250 nan 8.210 nan 0.000 0.413 13 G N 2.051 110.789 108.800 -0.104 0.000 2.160 13 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 13 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 13 G C -0.142 174.744 174.900 -0.023 0.000 1.022 13 G CA 0.255 45.325 45.100 -0.050 0.000 0.741 13 G HN 0.425 nan 8.290 nan 0.000 0.508 14 L N 0.663 121.874 121.223 -0.019 0.000 2.334 14 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 14 L C -0.297 176.587 176.870 0.023 0.000 1.020 14 L CA -1.059 53.790 54.840 0.015 0.000 0.812 14 L CB 1.538 43.620 42.059 0.040 0.000 1.264 14 L HN 0.357 nan 8.230 nan 0.000 0.439 15 D N 1.273 121.692 120.400 0.031 0.000 2.375 15 D HA 0.582 5.222 4.640 -0.000 0.000 0.247 15 D C 0.012 176.337 176.300 0.043 0.000 1.061 15 D CA -0.198 53.822 54.000 0.033 0.000 0.834 15 D CB 1.977 42.791 40.800 0.024 0.000 1.247 15 D HN 0.758 nan 8.370 nan 0.000 0.489 16 G N 1.989 110.817 108.800 0.048 0.000 2.733 16 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 16 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 16 G C -0.499 174.442 174.900 0.068 0.000 1.373 16 G CA -0.630 44.500 45.100 0.050 0.000 0.838 16 G HN 0.922 nan 8.290 nan 0.000 0.588 17 R N 1.235 121.775 120.500 0.068 0.000 2.234 17 R HA 0.596 4.936 4.340 -0.000 0.000 0.324 17 R C -1.993 174.354 176.300 0.079 0.000 1.054 17 R CA -1.309 54.843 56.100 0.086 0.000 0.912 17 R CB 0.893 31.241 30.300 0.080 0.000 1.030 17 R HN 0.479 nan 8.270 nan 0.000 0.455 18 P HA 0.145 nan 4.420 nan 0.000 0.274 18 P C -0.650 176.700 177.300 0.083 0.000 1.237 18 P CA -0.571 62.585 63.100 0.095 0.000 0.793 18 P CB 0.787 32.564 31.700 0.128 0.000 0.977 19 R N 1.473 122.005 120.500 0.053 0.000 2.582 19 R HA 0.246 4.586 4.340 -0.000 0.000 0.271 19 R C -1.877 174.406 176.300 -0.028 0.000 1.078 19 R CA -1.497 54.602 56.100 -0.002 0.000 1.127 19 R CB -0.191 30.101 30.300 -0.014 0.000 1.038 19 R HN 0.390 nan 8.270 nan 0.000 0.500 20 P HA 0.052 nan 4.420 nan 0.000 0.244 20 P C -1.521 175.518 177.300 -0.434 0.000 1.769 20 P CA -0.072 62.590 63.100 -0.730 0.000 1.102 20 P CB -0.093 30.901 31.700 -1.176 0.000 1.937 21 D N 0.416 120.806 120.400 -0.017 0.000 2.585 21 D HA 0.169 4.809 4.640 -0.000 0.000 0.254 21 D C 1.010 177.400 176.300 0.149 0.000 1.067 21 D CA -0.951 53.076 54.000 0.044 0.000 1.090 21 D CB 0.250 41.062 40.800 0.020 0.000 1.408 21 D HN -0.105 nan 8.370 nan 0.000 0.554 22 L N 0.592 121.853 121.223 0.062 0.000 2.042 22 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 22 L C 2.082 179.045 176.870 0.155 0.000 1.076 22 L CA 2.631 57.491 54.840 0.033 0.000 0.749 22 L CB -1.063 41.010 42.059 0.023 0.000 0.893 22 L HN 0.686 nan 8.230 nan 0.000 0.432 23 G N -1.985 106.883 108.800 0.113 0.000 2.446 23 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 23 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 23 G C 1.481 176.458 174.900 0.128 0.000 1.168 23 G CA 1.221 46.380 45.100 0.098 0.000 0.771 23 G HN 0.426 nan 8.290 nan 0.000 0.551 24 T N 0.936 115.572 114.554 0.137 0.000 2.746 24 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 24 T C 2.254 177.021 174.700 0.111 0.000 1.039 24 T CA 1.190 63.385 62.100 0.157 0.000 1.142 24 T CB -0.244 68.766 68.868 0.237 0.000 0.866 24 T HN 0.111 nan 8.240 nan 0.000 0.444 25 L N 0.764 122.023 121.223 0.061 0.000 2.042 25 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 25 L C 2.350 179.151 176.870 -0.114 0.000 1.076 25 L CA 1.869 56.597 54.840 -0.185 0.000 0.749 25 L CB -0.732 41.127 42.059 -0.333 0.000 0.893 25 L HN 0.397 nan 8.230 nan 0.000 0.432 26 H N -1.104 117.929 119.070 -0.062 0.000 2.357 26 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 26 H C 2.049 177.375 175.328 -0.004 0.000 1.082 26 H CA 1.383 57.412 56.048 -0.032 0.000 1.342 26 H CB 0.019 29.774 29.762 -0.010 0.000 1.389 26 H HN 0.500 nan 8.280 nan 0.000 0.511 27 A N 1.053 123.951 122.820 0.131 0.000 1.873 27 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 27 A C 2.613 180.247 177.584 0.083 0.000 1.186 27 A CA 0.924 53.019 52.037 0.097 0.000 0.616 27 A CB -0.661 18.392 19.000 0.089 0.000 0.823 27 A HN 0.248 nan 8.150 nan 0.000 0.442 28 I N -0.393 120.221 120.570 0.073 0.000 2.179 28 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 28 I C 2.371 178.542 176.117 0.090 0.000 1.088 28 I CA 1.143 62.502 61.300 0.098 0.000 1.357 28 I CB -0.367 37.685 38.000 0.086 0.000 1.051 28 I HN 0.146 nan 8.210 nan 0.000 0.409 29 V N 1.157 121.076 119.914 0.008 0.000 2.287 29 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 29 V C 2.701 178.827 176.094 0.053 0.000 1.053 29 V CA 2.173 64.463 62.300 -0.017 0.000 1.027 29 V CB -1.036 30.726 31.823 -0.102 0.000 0.646 29 V HN 0.518 nan 8.190 nan 0.000 0.447 30 A N -0.285 122.577 122.820 0.069 0.000 1.898 30 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 30 A C 2.411 180.053 177.584 0.097 0.000 1.181 30 A CA 1.961 54.051 52.037 0.090 0.000 0.620 30 A CB -0.746 18.313 19.000 0.098 0.000 0.819 30 A HN 0.567 nan 8.150 nan 0.000 0.442 31 A N -1.068 121.807 122.820 0.091 0.000 1.898 31 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 31 A C 2.003 179.628 177.584 0.069 0.000 1.181 31 A CA 1.938 54.012 52.037 0.061 0.000 0.620 31 A CB -0.920 18.102 19.000 0.037 0.000 0.819 31 A HN 0.786 nan 8.150 nan 0.000 0.442 32 H N -0.038 119.043 119.070 0.018 0.000 2.321 32 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 32 H C 2.140 177.503 175.328 0.057 0.000 1.087 32 H CA 1.788 57.864 56.048 0.046 0.000 1.319 32 H CB -0.004 29.832 29.762 0.124 0.000 1.379 32 H HN 0.406 nan 8.280 nan 0.000 0.501 33 N N 0.356 119.205 118.700 0.248 0.000 2.091 33 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 33 N C 1.935 177.519 175.510 0.124 0.000 1.021 33 N CA 1.909 55.052 53.050 0.154 0.000 0.862 33 N CB -0.305 38.234 38.487 0.086 0.000 1.018 33 N HN 0.636 nan 8.380 nan 0.000 0.429 34 R N -0.784 119.775 120.500 0.099 0.000 2.246 34 R HA 0.276 4.616 4.340 -0.000 0.000 0.199 34 R C 1.417 177.741 176.300 0.039 0.000 0.984 34 R CA 0.781 56.928 56.100 0.078 0.000 1.015 34 R CB 0.063 30.404 30.300 0.069 0.000 0.930 34 R HN -0.038 nan 8.270 nan 0.000 0.475 35 S N 0.734 116.440 115.700 0.010 0.000 2.468 35 S HA 0.318 4.788 4.470 -0.000 0.000 0.226 35 S C 0.693 175.262 174.600 -0.051 0.000 1.051 35 S CA 0.041 58.213 58.200 -0.046 0.000 0.943 35 S CB 0.377 63.509 63.200 -0.113 0.000 0.810 35 S HN 0.163 nan 8.310 nan 0.000 0.509 36 I N 3.740 124.286 120.570 -0.040 0.000 2.420 36 I HA 0.339 4.509 4.170 -0.000 0.000 0.282 36 I C -2.732 173.512 176.117 0.212 0.000 1.019 36 I CA -2.415 58.885 61.300 -0.001 0.000 1.130 36 I CB 2.018 39.900 38.000 -0.196 0.000 1.262 36 I HN -0.021 nan 8.210 nan 0.000 0.454 37 P HA 0.101 nan 4.420 nan 0.000 0.276 37 P C -0.703 176.810 177.300 0.355 0.000 1.244 37 P CA -0.285 62.962 63.100 0.245 0.000 0.801 37 P CB 0.852 32.670 31.700 0.198 0.000 1.006 38 F N 2.035 122.089 119.950 0.173 0.000 2.456 38 F HA 0.261 4.788 4.527 -0.000 0.000 0.358 38 F C 0.377 176.208 175.800 0.052 0.000 1.095 38 F CA 0.486 58.589 58.000 0.172 0.000 1.216 38 F CB 0.509 39.516 39.000 0.012 0.000 1.125 38 F HN 0.406 nan 8.300 nan 0.000 0.549 39 E N 3.138 123.110 120.200 -0.381 0.000 2.388 39 E HA 0.236 4.586 4.350 -0.000 0.000 0.280 39 E C -1.581 174.796 176.600 -0.372 0.000 1.019 39 E CA -0.996 55.267 56.400 -0.227 0.000 0.806 39 E CB 0.984 30.597 29.700 -0.145 0.000 1.246 39 E HN 0.456 nan 8.360 nan 0.000 0.443 40 N N 2.716 121.319 118.700 -0.161 0.000 2.433 40 N HA 0.121 4.861 4.740 -0.000 0.000 0.270 40 N C 0.252 175.697 175.510 -0.108 0.000 1.354 40 N CA -0.309 52.646 53.050 -0.159 0.000 0.889 40 N CB -0.042 38.519 38.487 0.123 0.000 1.285 40 N HN 0.627 nan 8.380 nan 0.000 0.503 41 L N -0.127 121.025 121.223 -0.119 0.000 2.081 41 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 41 L C 1.482 178.288 176.870 -0.108 0.000 1.080 41 L CA 1.478 56.263 54.840 -0.093 0.000 0.754 41 L CB -0.298 41.709 42.059 -0.087 0.000 0.893 41 L HN 0.088 nan 8.230 nan 0.000 0.433 42 D N -0.242 120.064 120.400 -0.158 0.000 2.078 42 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 42 D C -0.484 175.733 176.300 -0.139 0.000 0.990 42 D CA 1.371 55.279 54.000 -0.154 0.000 0.827 42 D CB -1.513 39.171 40.800 -0.194 0.000 0.975 42 D HN 0.228 nan 8.370 nan 0.000 0.451 43 P HA -0.094 nan 4.420 nan 0.000 0.220 43 P C 1.740 179.006 177.300 -0.058 0.000 1.148 43 P CA 0.633 63.670 63.100 -0.104 0.000 0.803 43 P CB 0.006 31.678 31.700 -0.046 0.000 0.782 44 L N -0.540 120.657 121.223 -0.043 0.000 2.046 44 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 44 L C 1.966 178.810 176.870 -0.043 0.000 1.077 44 L CA 1.829 56.651 54.840 -0.030 0.000 0.747 44 L CB -1.367 40.679 42.059 -0.022 0.000 0.896 44 L HN -0.143 nan 8.230 nan 0.000 0.432 45 L N -0.261 120.930 121.223 -0.053 0.000 2.627 45 L HA 0.235 4.575 4.340 -0.000 0.000 0.233 45 L C 1.383 178.220 176.870 -0.056 0.000 1.144 45 L CA 0.495 55.304 54.840 -0.051 0.000 0.892 45 L CB -0.801 41.227 42.059 -0.051 0.000 1.039 45 L HN 0.558 nan 8.230 nan 0.000 0.442 46 G N 0.896 109.655 108.800 -0.068 0.000 2.147 46 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 46 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 46 G C 0.121 174.973 174.900 -0.081 0.000 1.005 46 G CA -0.207 44.846 45.100 -0.077 0.000 0.713 46 G HN 0.331 nan 8.290 nan 0.000 0.515 47 I N 1.665 122.183 120.570 -0.087 0.000 2.307 47 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 47 I C -1.925 174.124 176.117 -0.113 0.000 1.021 47 I CA -2.403 58.849 61.300 -0.080 0.000 1.224 47 I CB 1.503 39.458 38.000 -0.074 0.000 1.376 47 I HN -0.133 nan 8.210 nan 0.000 0.470 48 P HA 0.042 nan 4.420 nan 0.000 0.270 48 P C -0.507 176.753 177.300 -0.068 0.000 1.223 48 P CA -0.219 62.792 63.100 -0.149 0.000 0.785 48 P CB 0.673 32.292 31.700 -0.134 0.000 0.923 49 V N 1.841 121.711 119.914 -0.073 0.000 2.259 49 V HA 0.347 4.467 4.120 -0.000 0.000 0.267 49 V C 1.013 177.173 176.094 0.110 0.000 1.051 49 V CA 0.265 62.546 62.300 -0.032 0.000 0.830 49 V CB -0.115 31.613 31.823 -0.159 0.000 1.080 49 V HN 0.712 nan 8.190 nan 0.000 0.467 50 A N 2.893 125.810 122.820 0.161 0.000 2.108 50 A HA 0.217 4.537 4.320 -0.000 0.000 0.206 50 A C 0.864 178.517 177.584 0.116 0.000 1.212 50 A CA 0.245 52.421 52.037 0.232 0.000 0.843 50 A CB 0.211 19.400 19.000 0.315 0.000 0.902 50 A HN 0.613 nan 8.150 nan 0.000 0.477 51 D N 0.232 120.683 120.400 0.085 0.000 2.349 51 D HA 0.472 5.112 4.640 -0.000 0.000 0.232 51 D C -0.179 176.172 176.300 0.084 0.000 1.071 51 D CA -0.210 53.830 54.000 0.067 0.000 0.832 51 D CB 0.964 41.795 40.800 0.052 0.000 1.086 51 D HN 0.171 nan 8.370 nan 0.000 0.504 52 L N 2.829 124.114 121.223 0.105 0.000 2.965 52 L HA 0.143 4.483 4.340 -0.000 0.000 0.254 52 L C 0.919 177.938 176.870 0.250 0.000 1.220 52 L CA -0.398 54.538 54.840 0.159 0.000 1.023 52 L CB 0.026 42.170 42.059 0.142 0.000 1.355 52 L HN 0.288 nan 8.230 nan 0.000 0.545 53 S N -0.382 115.419 115.700 0.170 0.000 2.584 53 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 53 S C 1.483 176.111 174.600 0.048 0.000 1.346 53 S CA 0.033 58.300 58.200 0.110 0.000 1.018 53 S CB 1.845 65.058 63.200 0.021 0.000 0.899 53 S HN 0.244 nan 8.310 nan 0.000 0.542 54 A N 1.594 124.170 122.820 -0.407 0.000 1.902 54 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 54 A C 2.021 179.602 177.584 -0.005 0.000 1.181 54 A CA 1.737 53.465 52.037 -0.516 0.000 0.623 54 A CB -1.140 17.212 19.000 -1.079 0.000 0.818 54 A HN 0.886 nan 8.150 nan 0.000 0.443 55 E N 0.267 120.414 120.200 -0.088 0.000 2.058 55 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 55 E C 2.225 178.857 176.600 0.053 0.000 0.997 55 E CA 1.613 57.996 56.400 -0.028 0.000 0.801 55 E CB -0.597 29.072 29.700 -0.053 0.000 0.746 55 E HN 0.588 nan 8.360 nan 0.000 0.450 56 A N 0.317 123.169 122.820 0.052 0.000 1.898 56 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 56 A C 2.223 179.853 177.584 0.076 0.000 1.181 56 A CA 1.061 53.133 52.037 0.057 0.000 0.620 56 A CB -0.561 18.469 19.000 0.050 0.000 0.819 56 A HN 0.189 nan 8.150 nan 0.000 0.442 57 L N -2.260 119.032 121.223 0.115 0.000 2.072 57 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 57 L C 2.464 179.354 176.870 0.033 0.000 1.079 57 L CA 1.066 55.949 54.840 0.071 0.000 0.752 57 L CB -0.628 41.496 42.059 0.108 0.000 0.906 57 L HN 0.335 nan 8.230 nan 0.000 0.436 58 F N 0.501 120.465 119.950 0.023 0.000 2.134 58 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 58 F C 2.659 178.466 175.800 0.012 0.000 1.097 58 F CA 1.415 59.432 58.000 0.028 0.000 1.264 58 F CB -0.656 38.346 39.000 0.003 0.000 1.001 58 F HN 0.010 nan 8.300 nan 0.000 0.479 59 A N -0.330 122.594 122.820 0.172 0.000 1.883 59 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 59 A C 2.246 179.853 177.584 0.037 0.000 1.186 59 A CA 2.109 54.197 52.037 0.085 0.000 0.624 59 A CB -0.713 18.319 19.000 0.052 0.000 0.822 59 A HN 0.372 nan 8.150 nan 0.000 0.444 60 K N -1.045 119.362 120.400 0.012 0.000 2.005 60 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 60 K C 1.699 178.269 176.600 -0.050 0.000 1.044 60 K CA 1.185 57.455 56.287 -0.029 0.000 0.942 60 K CB -0.251 32.217 32.500 -0.054 0.000 0.727 60 K HN 0.276 nan 8.250 nan 0.000 0.439 61 L N 0.591 121.771 121.223 -0.072 0.000 2.291 61 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 61 L C 1.904 178.728 176.870 -0.076 0.000 1.120 61 L CA 0.786 55.559 54.840 -0.112 0.000 0.799 61 L CB 0.019 41.971 42.059 -0.179 0.000 0.925 61 L HN 0.056 nan 8.230 nan 0.000 0.446 62 V N -1.376 118.525 119.914 -0.021 0.000 2.635 62 V HA -0.018 4.102 4.120 -0.000 0.000 0.233 62 V C 1.789 177.900 176.094 0.027 0.000 1.097 62 V CA 0.878 63.192 62.300 0.023 0.000 1.134 62 V CB -0.349 31.553 31.823 0.131 0.000 0.841 62 V HN 0.205 nan 8.190 nan 0.000 0.496 63 D N 0.526 120.958 120.400 0.053 0.000 2.144 63 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 63 D C 2.130 178.436 176.300 0.010 0.000 0.978 63 D CA 1.106 55.128 54.000 0.036 0.000 0.833 63 D CB -0.175 40.653 40.800 0.047 0.000 0.961 63 D HN 0.321 nan 8.370 nan 0.000 0.470 64 R N 0.150 120.649 120.500 -0.002 0.000 2.317 64 R HA 0.220 4.560 4.340 -0.000 0.000 0.208 64 R C 0.115 176.399 176.300 -0.026 0.000 0.914 64 R CA -0.171 55.919 56.100 -0.015 0.000 1.060 64 R CB 0.477 30.765 30.300 -0.021 0.000 1.015 64 R HN 0.056 nan 8.270 nan 0.000 0.498 65 R N 1.137 121.619 120.500 -0.030 0.000 3.525 65 R HA -0.154 4.186 4.340 -0.000 0.000 0.276 65 R C -0.447 175.827 176.300 -0.044 0.000 1.116 65 R CA 0.653 56.731 56.100 -0.038 0.000 0.745 65 R CB -1.348 28.934 30.300 -0.029 0.000 1.185 65 R HN 0.123 nan 8.270 nan 0.000 0.454 66 R N 0.115 120.579 120.500 -0.059 0.000 2.607 66 R HA 0.542 4.882 4.340 -0.000 0.000 0.261 66 R C 1.095 177.337 176.300 -0.097 0.000 1.051 66 R CA 0.184 56.239 56.100 -0.074 0.000 1.110 66 R CB 0.899 31.146 30.300 -0.090 0.000 1.158 66 R HN 0.217 nan 8.270 nan 0.000 0.543 67 G N -1.312 107.426 108.800 -0.104 0.000 2.606 67 G HA2 0.632 4.592 3.960 -0.000 0.000 0.262 67 G HA3 0.632 4.592 3.960 -0.000 0.000 0.262 67 G C -0.536 174.219 174.900 -0.241 0.000 1.394 67 G CA -0.090 44.932 45.100 -0.131 0.000 1.044 67 G HN 0.630 nan 8.290 nan 0.000 0.553 68 G N -2.271 106.341 108.800 -0.312 0.000 2.548 68 G HA2 0.560 4.520 3.960 -0.000 0.000 0.301 68 G HA3 0.560 4.520 3.960 -0.000 0.000 0.301 68 G C -1.011 173.654 174.900 -0.391 0.000 1.349 68 G CA -0.284 44.590 45.100 -0.378 0.000 0.792 68 G HN 0.974 nan 8.290 nan 0.000 0.481 69 Y N -1.993 118.012 120.300 -0.491 0.000 2.719 69 Y HA 0.438 4.988 4.550 0.000 0.000 0.335 69 Y C 2.304 178.155 175.900 -0.082 0.000 1.198 69 Y CA -0.263 57.430 58.100 -0.678 0.000 1.274 69 Y CB 0.418 38.353 38.460 -0.876 0.000 1.500 69 Y HN 0.868 nan 8.280 nan 0.000 0.616 70 C N -0.655 118.687 119.300 0.071 0.000 2.413 70 C HA -0.221 4.239 4.460 -0.000 0.000 0.277 70 C C 2.225 177.174 174.990 -0.069 0.000 1.228 70 C CA 1.082 60.113 59.018 0.022 0.000 1.731 70 C CB -2.139 25.552 27.740 -0.082 0.000 2.042 70 C HN 0.875 nan 8.230 nan 0.000 0.468 71 Y N 2.066 122.338 120.300 -0.046 0.000 2.333 71 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 71 Y C 2.693 178.629 175.900 0.059 0.000 1.144 71 Y CA 2.159 60.262 58.100 0.005 0.000 1.228 71 Y CB -0.487 38.014 38.460 0.069 0.000 0.985 71 Y HN 0.502 nan 8.280 nan 0.000 0.542 72 E N -1.229 119.134 120.200 0.272 0.000 2.046 72 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 72 E C 1.957 178.563 176.600 0.009 0.000 0.982 72 E CA 0.888 57.344 56.400 0.094 0.000 0.800 72 E CB -0.184 29.507 29.700 -0.016 0.000 0.756 72 E HN 0.532 nan 8.360 nan 0.000 0.449 73 H N 0.739 119.851 119.070 0.070 0.000 2.270 73 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 73 H C 1.958 177.260 175.328 -0.044 0.000 1.077 73 H CA 1.286 57.386 56.048 0.087 0.000 1.294 73 H CB -0.012 29.815 29.762 0.109 0.000 1.371 73 H HN 0.101 nan 8.280 nan 0.000 0.491 74 N N 0.182 118.899 118.700 0.028 0.000 2.270 74 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 74 N C 2.123 177.538 175.510 -0.159 0.000 1.016 74 N CA 0.838 53.809 53.050 -0.131 0.000 0.870 74 N CB -0.503 37.849 38.487 -0.224 0.000 0.979 74 N HN 0.376 nan 8.380 nan 0.000 0.431 75 G N 1.570 110.310 108.800 -0.101 0.000 2.433 75 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 75 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 75 G C 1.578 176.363 174.900 -0.192 0.000 1.186 75 G CA 0.539 45.539 45.100 -0.166 0.000 0.779 75 G HN 0.242 nan 8.290 nan 0.000 0.543 76 L N 0.197 121.388 121.223 -0.054 0.000 1.989 76 L HA -0.005 4.334 4.340 -0.000 0.000 0.211 76 L C 2.563 179.320 176.870 -0.188 0.000 1.071 76 L CA 1.769 56.549 54.840 -0.100 0.000 0.749 76 L CB -0.740 41.237 42.059 -0.137 0.000 0.890 76 L HN 0.189 nan 8.230 nan 0.000 0.431 77 L N -0.036 121.093 121.223 -0.156 0.000 2.083 77 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 77 L C 2.313 179.056 176.870 -0.211 0.000 1.083 77 L CA 2.035 56.746 54.840 -0.214 0.000 0.752 77 L CB -1.493 40.406 42.059 -0.267 0.000 0.899 77 L HN 0.362 nan 8.230 nan 0.000 0.433 78 G N -1.532 107.127 108.800 -0.235 0.000 2.421 78 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.216 78 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.216 78 G C 1.502 176.309 174.900 -0.156 0.000 1.171 78 G CA 1.112 46.067 45.100 -0.242 0.000 0.775 78 G HN 0.517 nan 8.290 nan 0.000 0.543 79 Y N 0.212 120.502 120.300 -0.018 0.000 2.181 79 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 79 Y C 3.073 179.005 175.900 0.054 0.000 1.146 79 Y CA 0.631 58.767 58.100 0.060 0.000 1.164 79 Y CB -0.267 38.307 38.460 0.190 0.000 0.982 79 Y HN 0.054 nan 8.280 nan 0.000 0.515 80 V N 0.366 120.338 119.914 0.096 0.000 2.295 80 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 80 V C 2.220 178.346 176.094 0.054 0.000 1.049 80 V CA 1.717 64.014 62.300 -0.006 0.000 1.024 80 V CB -0.733 30.854 31.823 -0.392 0.000 0.648 80 V HN 0.403 nan 8.190 nan 0.000 0.447 81 L N -0.346 120.880 121.223 0.005 0.000 2.046 81 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 81 L C 2.600 179.611 176.870 0.234 0.000 1.077 81 L CA 1.764 56.645 54.840 0.068 0.000 0.747 81 L CB -0.722 41.236 42.059 -0.168 0.000 0.896 81 L HN 0.415 nan 8.230 nan 0.000 0.432 82 E N -0.025 120.261 120.200 0.143 0.000 2.051 82 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 82 E C 2.052 178.733 176.600 0.135 0.000 0.991 82 E CA 1.357 57.841 56.400 0.141 0.000 0.799 82 E CB -0.057 29.716 29.700 0.123 0.000 0.748 82 E HN 0.332 nan 8.360 nan 0.000 0.449 83 E N 1.172 121.455 120.200 0.138 0.000 2.153 83 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 83 E C 1.780 178.442 176.600 0.103 0.000 0.988 83 E CA 0.857 57.321 56.400 0.107 0.000 0.811 83 E CB -0.123 29.639 29.700 0.105 0.000 0.746 83 E HN 0.223 nan 8.360 nan 0.000 0.466 84 L N -1.499 119.814 121.223 0.151 0.000 2.418 84 L HA 0.207 4.547 4.340 -0.000 0.000 0.218 84 L C 1.475 178.368 176.870 0.037 0.000 1.125 84 L CA 0.603 55.531 54.840 0.147 0.000 0.835 84 L CB 0.068 42.291 42.059 0.275 0.000 0.953 84 L HN 0.455 nan 8.230 nan 0.000 0.454 85 G N -1.340 107.485 108.800 0.042 0.000 2.183 85 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.168 85 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.168 85 G C 0.066 174.872 174.900 -0.158 0.000 1.008 85 G CA -0.719 44.329 45.100 -0.085 0.000 0.677 85 G HN 0.064 nan 8.290 nan 0.000 0.498 86 F N 1.077 121.031 119.950 0.006 0.000 2.375 86 F HA 0.640 5.167 4.527 -0.000 0.000 0.313 86 F C 0.907 176.710 175.800 0.006 0.000 1.176 86 F CA -0.418 57.583 58.000 0.000 0.000 1.142 86 F CB 0.773 39.764 39.000 -0.016 0.000 1.275 86 F HN -0.048 nan 8.300 nan 0.000 0.544 87 E N 1.169 121.495 120.200 0.210 0.000 2.171 87 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 87 E C -1.779 174.882 176.600 0.102 0.000 0.916 87 E CA -0.399 56.071 56.400 0.117 0.000 0.774 87 E CB 1.796 31.545 29.700 0.082 0.000 1.128 87 E HN 0.380 nan 8.360 nan 0.000 0.403 88 V N 4.184 124.132 119.914 0.056 0.000 2.638 88 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 88 V C -0.496 175.587 176.094 -0.017 0.000 1.052 88 V CA -0.790 61.515 62.300 0.008 0.000 0.885 88 V CB 1.951 33.760 31.823 -0.024 0.000 0.999 88 V HN 0.645 nan 8.190 nan 0.000 0.424 89 E N 2.914 123.094 120.200 -0.033 0.000 2.183 89 E HA 0.615 4.965 4.350 -0.000 0.000 0.271 89 E C -1.034 175.517 176.600 -0.082 0.000 0.919 89 E CA -1.059 55.316 56.400 -0.041 0.000 0.781 89 E CB 2.202 31.889 29.700 -0.021 0.000 1.140 89 E HN 0.439 nan 8.360 nan 0.000 0.402 90 R N 2.042 122.491 120.500 -0.085 0.000 2.254 90 R HA 0.416 4.756 4.340 -0.000 0.000 0.318 90 R C -0.617 175.628 176.300 -0.091 0.000 1.031 90 R CA -0.146 55.885 56.100 -0.115 0.000 0.905 90 R CB 0.442 30.678 30.300 -0.107 0.000 1.050 90 R HN 0.348 nan 8.270 nan 0.000 0.456 91 L N 1.372 122.514 121.223 -0.135 0.000 2.330 91 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 91 L C 0.005 176.796 176.870 -0.131 0.000 1.013 91 L CA -0.882 53.896 54.840 -0.102 0.000 0.816 91 L CB 2.090 44.073 42.059 -0.127 0.000 1.287 91 L HN 0.723 nan 8.230 nan 0.000 0.435 92 S N 0.076 115.755 115.700 -0.034 0.000 2.578 92 S HA 0.930 5.400 4.470 -0.000 0.000 0.301 92 S C -0.310 174.321 174.600 0.052 0.000 1.091 92 S CA -0.607 57.575 58.200 -0.031 0.000 1.032 92 S CB 2.222 65.448 63.200 0.043 0.000 1.064 92 S HN 0.825 nan 8.310 nan 0.000 0.508 93 G N 0.560 109.385 108.800 0.041 0.000 2.694 93 G HA2 0.655 4.615 3.960 -0.000 0.000 0.290 93 G HA3 0.655 4.615 3.960 -0.000 0.000 0.290 93 G C -1.568 173.430 174.900 0.163 0.000 1.386 93 G CA -1.193 44.004 45.100 0.163 0.000 0.872 93 G HN 0.727 nan 8.290 nan 0.000 0.475 94 R N -0.126 120.499 120.500 0.209 0.000 2.445 94 R HA 0.526 4.866 4.340 -0.000 0.000 0.308 94 R C -0.779 175.659 176.300 0.229 0.000 0.961 94 R CA -0.687 55.523 56.100 0.184 0.000 0.862 94 R CB 2.396 32.784 30.300 0.147 0.000 1.144 94 R HN 0.266 nan 8.270 nan 0.000 0.447 95 V N 4.039 124.081 119.914 0.213 0.000 2.461 95 V HA 0.052 4.172 4.120 -0.000 0.000 0.275 95 V C 1.118 177.356 176.094 0.240 0.000 1.047 95 V CA -0.124 62.335 62.300 0.265 0.000 0.955 95 V CB 1.330 33.314 31.823 0.269 0.000 0.988 95 V HN 0.786 nan 8.190 nan 0.000 0.471 96 V N 0.871 120.947 119.914 0.270 0.000 3.556 96 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 96 V C 0.448 176.703 176.094 0.268 0.000 1.422 96 V CA -0.520 61.909 62.300 0.215 0.000 1.038 96 V CB -0.393 31.532 31.823 0.169 0.000 0.850 96 V HN 0.742 nan 8.190 nan 0.000 0.437 97 W N 3.677 125.053 121.300 0.127 0.000 2.603 97 W HA 0.238 4.898 4.660 -0.000 0.000 0.349 97 W C 0.930 177.479 176.519 0.050 0.000 1.291 97 W CA 0.499 57.911 57.345 0.112 0.000 1.277 97 W CB -0.071 29.508 29.460 0.199 0.000 1.292 97 W HN 0.359 nan 8.180 nan 0.000 0.578 98 M N 2.945 122.459 119.600 -0.144 0.000 2.872 98 M HA -0.302 4.178 4.480 -0.000 0.000 0.200 98 M C 0.190 176.425 176.300 -0.107 0.000 0.582 98 M CA 1.070 56.222 55.300 -0.248 0.000 0.706 98 M CB -2.223 30.081 32.600 -0.493 0.000 2.560 98 M HN 0.549 nan 8.290 nan 0.000 0.476 99 R N 0.258 120.745 120.500 -0.020 0.000 2.357 99 R HA 0.673 5.013 4.340 -0.000 0.000 0.296 99 R C 0.884 177.179 176.300 -0.009 0.000 1.052 99 R CA 0.351 56.449 56.100 -0.004 0.000 0.988 99 R CB 1.027 31.349 30.300 0.036 0.000 1.025 99 R HN 0.396 nan 8.270 nan 0.000 0.469 100 A N 2.410 125.220 122.820 -0.016 0.000 2.504 100 A HA -0.092 4.228 4.320 -0.000 0.000 0.242 100 A C -0.034 177.548 177.584 -0.002 0.000 1.100 100 A CA 0.057 52.086 52.037 -0.014 0.000 0.786 100 A CB 0.130 19.122 19.000 -0.013 0.000 1.050 100 A HN 0.762 nan 8.150 nan 0.000 0.512 101 D N -0.880 119.518 120.400 -0.003 0.000 2.339 101 D HA 0.297 4.937 4.640 -0.000 0.000 0.245 101 D C 0.371 176.671 176.300 0.001 0.000 1.115 101 D CA 0.734 54.735 54.000 0.001 0.000 0.917 101 D CB 0.376 41.175 40.800 -0.002 0.000 1.192 101 D HN 0.548 nan 8.370 nan 0.000 0.428 102 D N -0.120 120.281 120.400 0.002 0.000 2.978 102 D HA -0.229 4.411 4.640 -0.000 0.000 0.205 102 D C -0.168 176.135 176.300 0.005 0.000 1.093 102 D CA 0.975 54.975 54.000 0.001 0.000 1.006 102 D CB -1.000 39.799 40.800 -0.002 0.000 1.116 102 D HN 0.504 nan 8.370 nan 0.000 0.419 103 A N 0.960 123.785 122.820 0.008 0.000 2.448 103 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 103 A C -1.725 175.869 177.584 0.017 0.000 1.080 103 A CA -0.430 51.614 52.037 0.012 0.000 0.779 103 A CB 0.062 19.071 19.000 0.015 0.000 1.026 103 A HN -0.026 nan 8.150 nan 0.000 0.499 104 P HA 0.266 nan 4.420 nan 0.000 0.272 104 P C -0.342 176.974 177.300 0.028 0.000 1.240 104 P CA -0.609 62.504 63.100 0.021 0.000 0.791 104 P CB 0.241 31.954 31.700 0.023 0.000 0.978 105 L N 3.520 124.759 121.223 0.026 0.000 2.559 105 L HA 0.166 4.506 4.340 -0.000 0.000 0.274 105 L C -2.068 174.826 176.870 0.040 0.000 1.205 105 L CA -0.849 54.011 54.840 0.033 0.000 0.907 105 L CB -0.911 41.163 42.059 0.025 0.000 1.153 105 L HN 0.327 nan 8.230 nan 0.000 0.490 106 P HA 0.370 nan 4.420 nan 0.000 0.276 106 P C -1.078 176.259 177.300 0.061 0.000 1.244 106 P CA -0.607 62.536 63.100 0.071 0.000 0.801 106 P CB 0.702 32.462 31.700 0.099 0.000 1.006 107 A N 1.228 124.085 122.820 0.060 0.000 2.346 107 A HA 0.111 4.431 4.320 -0.000 0.000 0.252 107 A C 0.067 177.695 177.584 0.072 0.000 1.089 107 A CA -0.269 51.779 52.037 0.018 0.000 0.797 107 A CB -0.369 18.605 19.000 -0.045 0.000 1.047 107 A HN 0.568 nan 8.150 nan 0.000 0.494 108 Q N 0.374 120.208 119.800 0.057 0.000 2.324 108 Q HA 0.247 4.587 4.340 -0.000 0.000 0.257 108 Q C 0.612 176.708 176.000 0.161 0.000 1.080 108 Q CA 0.636 56.501 55.803 0.103 0.000 0.907 108 Q CB 0.313 29.103 28.738 0.087 0.000 1.274 108 Q HN 0.837 nan 8.270 nan 0.000 0.434 109 T N -1.870 112.799 114.554 0.192 0.000 3.058 109 T HA 0.106 4.456 4.350 -0.000 0.000 0.278 109 T C -0.283 174.489 174.700 0.120 0.000 0.974 109 T CA -0.292 61.972 62.100 0.274 0.000 0.893 109 T CB 0.218 69.264 68.868 0.296 0.000 1.138 109 T HN 0.465 nan 8.240 nan 0.000 0.529 110 H N 1.605 120.587 119.070 -0.147 0.000 2.572 110 H HA 0.643 5.199 4.556 -0.000 0.000 0.359 110 H C -1.069 173.971 175.328 -0.479 0.000 1.134 110 H CA -1.027 54.783 56.048 -0.396 0.000 1.187 110 H CB 1.631 31.186 29.762 -0.346 0.000 1.597 110 H HN 0.314 nan 8.280 nan 0.000 0.524 111 N N 4.210 122.284 118.700 -1.043 0.000 2.354 111 N HA 0.509 5.249 4.740 -0.000 0.000 0.287 111 N C -1.238 173.739 175.510 -0.888 0.000 1.016 111 N CA -0.531 52.057 53.050 -0.770 0.000 0.871 111 N CB 1.572 39.648 38.487 -0.685 0.000 1.299 111 N HN 0.379 nan 8.380 nan 0.000 0.482 112 V N 0.858 120.378 119.914 -0.656 0.000 3.156 112 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 112 V C -0.962 174.900 176.094 -0.388 0.000 1.208 112 V CA -0.861 61.101 62.300 -0.563 0.000 1.063 112 V CB 1.862 33.313 31.823 -0.620 0.000 1.098 112 V HN 0.478 nan 8.190 nan 0.000 0.452 113 L N 1.463 122.489 121.223 -0.327 0.000 2.362 113 L HA 0.721 5.061 4.340 -0.000 0.000 0.271 113 L C -0.204 176.543 176.870 -0.205 0.000 1.002 113 L CA -0.465 54.230 54.840 -0.243 0.000 0.818 113 L CB 2.034 43.961 42.059 -0.220 0.000 1.298 113 L HN 0.862 nan 8.230 nan 0.000 0.420 114 S N 2.038 117.653 115.700 -0.141 0.000 2.530 114 S HA 0.715 5.185 4.470 -0.000 0.000 0.322 114 S C -0.852 173.731 174.600 -0.029 0.000 1.085 114 S CA -0.469 57.684 58.200 -0.079 0.000 1.096 114 S CB 0.946 64.112 63.200 -0.056 0.000 0.988 114 S HN 0.308 nan 8.310 nan 0.000 0.466 115 V N 3.690 123.615 119.914 0.019 0.000 2.656 115 V HA 0.853 4.973 4.120 -0.000 0.000 0.307 115 V C 0.033 176.269 176.094 0.237 0.000 1.051 115 V CA -0.887 61.459 62.300 0.077 0.000 0.893 115 V CB 1.677 33.491 31.823 -0.015 0.000 0.999 115 V HN 1.002 nan 8.190 nan 0.000 0.426 116 A N 3.822 126.785 122.820 0.238 0.000 2.287 116 A HA 0.780 5.099 4.320 -0.000 0.000 0.317 116 A C -0.605 177.163 177.584 0.307 0.000 1.220 116 A CA -0.524 51.682 52.037 0.281 0.000 0.835 116 A CB 1.160 20.259 19.000 0.166 0.000 1.180 116 A HN 0.701 nan 8.150 nan 0.000 0.500 117 V N 4.751 124.859 119.914 0.325 0.000 2.455 117 V HA 0.213 4.333 4.120 -0.000 0.000 0.273 117 V C -2.130 174.012 176.094 0.081 0.000 1.045 117 V CA -1.312 61.100 62.300 0.188 0.000 0.976 117 V CB 0.863 32.742 31.823 0.093 0.000 0.993 117 V HN 0.746 nan 8.190 nan 0.000 0.475 118 P HA 0.205 nan 4.420 nan 0.000 0.263 118 P C 1.032 178.324 177.300 -0.014 0.000 1.195 118 P CA 1.411 64.485 63.100 -0.044 0.000 0.762 118 P CB 0.582 32.208 31.700 -0.124 0.000 0.799 119 G N 2.328 111.136 108.800 0.013 0.000 2.268 119 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.240 119 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.240 119 G C 0.323 175.254 174.900 0.052 0.000 1.010 119 G CA 0.029 45.144 45.100 0.024 0.000 0.618 119 G HN 0.865 nan 8.290 nan 0.000 0.516 120 A N 0.802 123.675 122.820 0.088 0.000 2.305 120 A HA 0.627 4.947 4.320 -0.000 0.000 0.322 120 A C -0.038 177.624 177.584 0.131 0.000 1.187 120 A CA -0.149 51.971 52.037 0.137 0.000 0.825 120 A CB 0.636 19.779 19.000 0.239 0.000 1.164 120 A HN 0.251 nan 8.150 nan 0.000 0.498 121 D N 1.222 121.677 120.400 0.093 0.000 2.382 121 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 121 D C 1.044 177.351 176.300 0.013 0.000 1.146 121 D CA 1.652 55.681 54.000 0.049 0.000 0.897 121 D CB 0.738 41.554 40.800 0.027 0.000 1.197 121 D HN 1.221 nan 8.370 nan 0.000 0.432 122 G N 1.135 109.926 108.800 -0.015 0.000 2.681 122 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 122 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 122 G C -0.666 174.166 174.900 -0.113 0.000 1.353 122 G CA -0.627 44.422 45.100 -0.085 0.000 0.872 122 G HN 0.635 nan 8.290 nan 0.000 0.557 123 R N -1.448 118.909 120.500 -0.238 0.000 2.774 123 R HA 0.569 4.909 4.340 -0.000 0.000 0.272 123 R C -1.647 174.411 176.300 -0.404 0.000 1.000 123 R CA -0.799 55.185 56.100 -0.193 0.000 0.906 123 R CB 1.817 32.090 30.300 -0.046 0.000 1.227 123 R HN 0.489 nan 8.270 nan 0.000 0.468 124 Y N 1.125 121.415 120.300 -0.017 0.000 2.328 124 Y HA 0.296 4.846 4.550 -0.000 0.000 0.336 124 Y C -0.267 175.578 175.900 -0.092 0.000 0.960 124 Y CA -0.984 57.086 58.100 -0.050 0.000 1.134 124 Y CB 1.560 39.983 38.460 -0.061 0.000 1.166 124 Y HN 0.300 nan 8.280 nan 0.000 0.464 125 L N 5.227 126.446 121.223 -0.006 0.000 2.361 125 L HA 0.505 4.845 4.340 -0.000 0.000 0.278 125 L C -0.933 175.865 176.870 -0.120 0.000 1.113 125 L CA -0.072 54.711 54.840 -0.095 0.000 0.849 125 L CB 0.143 42.144 42.059 -0.096 0.000 1.155 125 L HN 0.433 nan 8.230 nan 0.000 0.452 126 V N 4.887 124.699 119.914 -0.170 0.000 2.531 126 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 126 V C -1.079 174.884 176.094 -0.219 0.000 1.034 126 V CA -0.589 61.593 62.300 -0.197 0.000 0.865 126 V CB 1.858 33.552 31.823 -0.214 0.000 0.995 126 V HN 0.774 nan 8.190 nan 0.000 0.424 127 D N 3.222 123.504 120.400 -0.197 0.000 2.365 127 D HA 0.260 4.900 4.640 -0.000 0.000 0.235 127 D C 0.104 176.322 176.300 -0.136 0.000 1.368 127 D CA -0.279 53.620 54.000 -0.168 0.000 1.001 127 D CB 1.987 42.736 40.800 -0.084 0.000 1.364 127 D HN 0.363 nan 8.370 nan 0.000 0.577 128 V N 1.823 121.631 119.914 -0.176 0.000 3.444 128 V HA 0.564 4.684 4.120 -0.000 0.000 0.308 128 V C 1.110 177.103 176.094 -0.169 0.000 1.371 128 V CA 0.688 62.877 62.300 -0.185 0.000 1.141 128 V CB 0.620 32.235 31.823 -0.347 0.000 1.037 128 V HN 0.462 nan 8.190 nan 0.000 0.433 129 G N -1.065 107.716 108.800 -0.032 0.000 3.596 129 G HA2 0.129 4.089 3.960 -0.000 0.000 0.274 129 G HA3 0.129 4.089 3.960 -0.000 0.000 0.274 129 G C 0.598 175.672 174.900 0.291 0.000 1.007 129 G CA 0.060 45.221 45.100 0.102 0.000 0.825 129 G HN 0.418 nan 8.290 nan 0.000 0.508 130 F N 2.113 122.075 119.950 0.021 0.000 2.797 130 F HA 0.388 4.915 4.527 -0.000 0.000 0.302 130 F C 1.486 177.058 175.800 -0.379 0.000 1.130 130 F CA 0.584 58.519 58.000 -0.108 0.000 1.387 130 F CB 0.297 39.233 39.000 -0.106 0.000 1.107 130 F HN 0.340 nan 8.300 nan 0.000 0.577 131 G N 0.155 108.668 108.800 -0.477 0.000 2.466 131 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 131 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 131 G C 1.038 175.719 174.900 -0.365 0.000 1.237 131 G CA -0.270 44.348 45.100 -0.802 0.000 0.954 131 G HN 0.573 nan 8.290 nan 0.000 0.580 132 G N -0.700 107.891 108.800 -0.348 0.000 2.440 132 G HA2 0.003 3.963 3.960 -0.000 0.000 0.218 132 G HA3 0.003 3.963 3.960 -0.000 0.000 0.218 132 G C 1.447 176.249 174.900 -0.163 0.000 1.154 132 G CA 2.110 47.102 45.100 -0.179 0.000 0.767 132 G HN 0.928 nan 8.290 nan 0.000 0.552 133 Q N 0.334 120.009 119.800 -0.208 0.000 2.212 133 Q HA 0.270 4.610 4.340 -0.000 0.000 0.213 133 Q C 0.745 176.816 176.000 0.119 0.000 0.874 133 Q CA -0.214 55.542 55.803 -0.078 0.000 0.965 133 Q CB -0.520 28.093 28.738 -0.209 0.000 1.074 133 Q HN 0.248 nan 8.270 nan 0.000 0.473 134 T N -0.124 114.469 114.554 0.065 0.000 2.926 134 T HA 0.183 4.533 4.350 -0.000 0.000 0.307 134 T C 0.078 174.758 174.700 -0.034 0.000 1.059 134 T CA -0.326 61.834 62.100 0.101 0.000 1.122 134 T CB 0.220 69.109 68.868 0.035 0.000 0.972 134 T HN 0.363 nan 8.240 nan 0.000 0.545 135 L N 4.369 125.502 121.223 -0.150 0.000 2.601 135 L HA 0.067 4.407 4.340 -0.000 0.000 0.277 135 L C 1.892 178.638 176.870 -0.206 0.000 1.219 135 L CA 0.119 54.754 54.840 -0.343 0.000 0.915 135 L CB 0.507 42.331 42.059 -0.392 0.000 1.160 135 L HN 0.901 nan 8.230 nan 0.000 0.494 136 T N -2.715 111.733 114.554 -0.176 0.000 3.069 136 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 136 T C 0.472 175.153 174.700 -0.031 0.000 1.053 136 T CA -0.230 61.820 62.100 -0.084 0.000 0.964 136 T CB 0.272 69.084 68.868 -0.094 0.000 1.005 136 T HN 0.484 nan 8.240 nan 0.000 0.532 137 S N 2.001 117.645 115.700 -0.093 0.000 2.588 137 S HA 0.628 5.098 4.470 -0.000 0.000 0.275 137 S C -3.187 171.292 174.600 -0.201 0.000 1.130 137 S CA -1.470 56.670 58.200 -0.100 0.000 0.855 137 S CB 2.125 65.344 63.200 0.032 0.000 1.116 137 S HN 0.092 nan 8.310 nan 0.000 0.472 138 P HA 0.397 nan 4.420 nan 0.000 0.282 138 P C -0.776 176.459 177.300 -0.107 0.000 1.262 138 P CA -0.321 62.646 63.100 -0.221 0.000 0.773 138 P CB 0.190 31.698 31.700 -0.320 0.000 0.879 139 I N 0.150 120.691 120.570 -0.048 0.000 2.863 139 I HA 0.585 4.755 4.170 -0.000 0.000 0.311 139 I C 0.035 176.172 176.117 0.033 0.000 1.026 139 I CA -1.802 59.506 61.300 0.014 0.000 1.077 139 I CB 2.036 40.030 38.000 -0.010 0.000 1.262 139 I HN 0.084 nan 8.210 nan 0.000 0.461 140 R N 2.540 123.052 120.500 0.019 0.000 2.491 140 R HA 0.272 4.612 4.340 -0.000 0.000 0.283 140 R C -0.590 175.670 176.300 -0.066 0.000 1.072 140 R CA -0.703 55.344 56.100 -0.088 0.000 1.048 140 R CB 0.746 30.998 30.300 -0.079 0.000 0.983 140 R HN 0.452 nan 8.270 nan 0.000 0.450 141 L N 4.172 125.325 121.223 -0.118 0.000 2.389 141 L HA 0.241 4.581 4.340 -0.000 0.000 0.265 141 L C -0.535 176.329 176.870 -0.010 0.000 1.167 141 L CA 0.540 55.367 54.840 -0.022 0.000 1.045 141 L CB -0.754 41.288 42.059 -0.028 0.000 1.351 141 L HN 0.705 nan 8.230 nan 0.000 0.419 142 E N 2.681 122.894 120.200 0.022 0.000 2.343 142 E HA 0.559 4.909 4.350 -0.000 0.000 0.288 142 E C -1.451 175.166 176.600 0.028 0.000 0.907 142 E CA -0.541 55.867 56.400 0.015 0.000 0.792 142 E CB 1.653 31.335 29.700 -0.030 0.000 1.275 142 E HN 0.556 nan 8.360 nan 0.000 0.402 143 A N 2.573 125.403 122.820 0.018 0.000 2.354 143 A HA 0.758 5.078 4.320 -0.000 0.000 0.269 143 A C 1.024 178.573 177.584 -0.058 0.000 1.109 143 A CA 0.861 52.879 52.037 -0.031 0.000 0.800 143 A CB 0.646 19.574 19.000 -0.120 0.000 1.045 143 A HN 1.090 nan 8.150 nan 0.000 0.489 144 G N 1.555 110.312 108.800 -0.072 0.000 3.141 144 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.205 144 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.205 144 G C -2.112 172.756 174.900 -0.052 0.000 1.924 144 G CA -0.091 44.964 45.100 -0.075 0.000 1.573 144 G HN 0.981 nan 8.290 nan 0.000 0.591 145 P HA 0.570 nan 4.420 nan 0.000 0.276 145 P C 0.185 177.500 177.300 0.024 0.000 1.230 145 P CA -0.127 62.971 63.100 -0.002 0.000 0.776 145 P CB 1.722 33.426 31.700 0.007 0.000 0.888 146 V N 4.228 124.166 119.914 0.041 0.000 2.740 146 V HA -0.007 4.113 4.120 -0.000 0.000 0.303 146 V C 0.769 176.931 176.094 0.114 0.000 1.054 146 V CA 0.522 62.880 62.300 0.098 0.000 1.106 146 V CB -0.014 31.887 31.823 0.129 0.000 0.957 146 V HN 0.567 nan 8.190 nan 0.000 0.486 147 Q N 2.884 122.777 119.800 0.157 0.000 2.292 147 Q HA 0.409 4.749 4.340 -0.000 0.000 0.270 147 Q C -0.906 175.204 176.000 0.183 0.000 1.024 147 Q CA -0.695 55.196 55.803 0.146 0.000 0.768 147 Q CB 2.447 31.260 28.738 0.125 0.000 1.250 147 Q HN 0.720 nan 8.270 nan 0.000 0.447 148 Q N 1.653 121.544 119.800 0.152 0.000 2.288 148 Q HA 0.274 4.614 4.340 -0.000 0.000 0.254 148 Q C -0.398 175.697 176.000 0.158 0.000 0.932 148 Q CA 0.131 56.025 55.803 0.152 0.000 0.902 148 Q CB 1.059 29.864 28.738 0.110 0.000 1.203 148 Q HN 0.704 nan 8.270 nan 0.000 0.415 149 T N 0.240 114.906 114.554 0.188 0.000 2.889 149 T HA 0.442 4.792 4.350 -0.000 0.000 0.278 149 T C 0.845 175.650 174.700 0.174 0.000 0.995 149 T CA -0.631 61.573 62.100 0.174 0.000 0.966 149 T CB 0.866 69.834 68.868 0.166 0.000 1.237 149 T HN 0.709 nan 8.240 nan 0.000 0.591 150 R N -0.288 120.335 120.500 0.205 0.000 2.127 150 R HA -0.040 4.300 4.340 -0.000 0.000 0.238 150 R C 1.564 177.933 176.300 0.115 0.000 1.134 150 R CA 1.445 57.659 56.100 0.190 0.000 0.975 150 R CB -0.327 30.165 30.300 0.320 0.000 0.865 150 R HN 0.683 nan 8.270 nan 0.000 0.447 151 H N -0.195 118.932 119.070 0.094 0.000 4.873 151 H HA 0.172 4.728 4.556 -0.000 0.000 0.150 151 H C 0.016 175.397 175.328 0.088 0.000 1.395 151 H CA -0.714 55.386 56.048 0.088 0.000 0.838 151 H CB 0.060 29.882 29.762 0.099 0.000 1.471 151 H HN -0.073 nan 8.280 nan 0.000 0.374 152 E N 1.677 122.023 120.200 0.243 0.000 2.371 152 E HA 0.209 4.559 4.350 -0.000 0.000 0.257 152 E C -2.449 174.206 176.600 0.092 0.000 1.134 152 E CA -1.742 54.699 56.400 0.068 0.000 0.919 152 E CB 0.059 29.710 29.700 -0.082 0.000 1.025 152 E HN 0.209 nan 8.360 nan 0.000 0.438 153 P HA 0.103 nan 4.420 nan 0.000 0.271 153 P C -1.232 176.018 177.300 -0.083 0.000 1.218 153 P CA 0.148 63.273 63.100 0.042 0.000 0.780 153 P CB 0.329 32.037 31.700 0.013 0.000 0.901 154 Y N 0.713 121.111 120.300 0.164 0.000 2.576 154 Y HA 0.669 5.219 4.550 -0.000 0.000 0.346 154 Y C 0.509 176.618 175.900 0.349 0.000 1.018 154 Y CA -0.704 57.556 58.100 0.267 0.000 1.050 154 Y CB 2.390 40.913 38.460 0.104 0.000 1.280 154 Y HN 0.192 nan 8.280 nan 0.000 0.474 155 R N 1.840 122.600 120.500 0.434 0.000 2.522 155 R HA 0.606 4.946 4.340 -0.000 0.000 0.283 155 R C -2.338 174.006 176.300 0.072 0.000 1.074 155 R CA -0.506 55.684 56.100 0.150 0.000 0.925 155 R CB 1.120 31.324 30.300 -0.159 0.000 1.205 155 R HN 0.767 nan 8.270 nan 0.000 0.436 156 L N 4.008 125.262 121.223 0.053 0.000 2.289 156 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 156 L C 0.001 176.844 176.870 -0.044 0.000 1.049 156 L CA -0.333 54.530 54.840 0.039 0.000 0.804 156 L CB 1.850 43.972 42.059 0.105 0.000 1.195 156 L HN 0.844 nan 8.230 nan 0.000 0.428 157 T N 0.591 115.085 114.554 -0.099 0.000 2.887 157 T HA 0.698 5.048 4.350 -0.000 0.000 0.292 157 T C -0.556 173.975 174.700 -0.282 0.000 1.087 157 T CA -1.018 60.964 62.100 -0.196 0.000 1.009 157 T CB 2.566 71.294 68.868 -0.235 0.000 1.203 157 T HN 0.524 nan 8.240 nan 0.000 0.518 158 R N -0.548 119.707 120.500 -0.407 0.000 2.808 158 R HA 0.489 4.829 4.340 -0.000 0.000 0.272 158 R C -1.544 174.432 176.300 -0.539 0.000 0.995 158 R CA -0.792 55.001 56.100 -0.511 0.000 0.917 158 R CB 1.471 31.408 30.300 -0.606 0.000 1.217 158 R HN 0.820 nan 8.270 nan 0.000 0.471 159 H N 1.240 120.168 119.070 -0.237 0.000 2.808 159 H HA 0.193 4.749 4.556 -0.000 0.000 0.268 159 H C -0.443 174.796 175.328 -0.150 0.000 1.306 159 H CA 0.021 55.977 56.048 -0.153 0.000 1.565 159 H CB 1.523 31.218 29.762 -0.111 0.000 1.632 159 H HN 0.996 nan 8.280 nan 0.000 0.525 160 G N 3.584 112.348 108.800 -0.060 0.000 2.222 160 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 160 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 160 G C 0.385 175.244 174.900 -0.068 0.000 0.698 160 G CA 0.763 45.827 45.100 -0.059 0.000 1.094 160 G HN 0.820 nan 8.290 nan 0.000 0.316 161 D N -0.004 120.322 120.400 -0.123 0.000 2.853 161 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 161 D C 0.441 176.746 176.300 0.008 0.000 1.076 161 D CA 2.175 56.154 54.000 -0.036 0.000 1.019 161 D CB -0.848 39.977 40.800 0.043 0.000 1.115 161 D HN 0.710 nan 8.370 nan 0.000 0.409 162 D N 0.968 121.326 120.400 -0.070 0.000 2.374 162 D HA 0.133 4.773 4.640 -0.000 0.000 0.240 162 D C 0.397 176.587 176.300 -0.183 0.000 1.229 162 D CA 0.349 54.319 54.000 -0.050 0.000 0.895 162 D CB 0.214 41.014 40.800 -0.000 0.000 1.046 162 D HN 0.292 nan 8.370 nan 0.000 0.498 163 H N 1.215 120.035 119.070 -0.418 0.000 2.483 163 H HA 0.492 5.048 4.556 -0.000 0.000 0.338 163 H C -0.085 175.005 175.328 -0.396 0.000 1.152 163 H CA -0.482 55.245 56.048 -0.536 0.000 1.264 163 H CB 1.550 30.701 29.762 -1.019 0.000 1.510 163 H HN 0.184 nan 8.280 nan 0.000 0.530 164 T N 2.734 117.227 114.554 -0.101 0.000 2.881 164 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 164 T C -0.584 174.115 174.700 -0.002 0.000 1.000 164 T CA -0.683 61.403 62.100 -0.022 0.000 0.978 164 T CB 1.590 70.450 68.868 -0.013 0.000 0.997 164 T HN 0.218 nan 8.240 nan 0.000 0.443 165 L N 3.476 124.665 121.223 -0.058 0.000 2.295 165 L HA 0.876 5.216 4.340 -0.000 0.000 0.285 165 L C -0.350 176.455 176.870 -0.110 0.000 1.035 165 L CA -0.102 54.673 54.840 -0.108 0.000 0.806 165 L CB 0.638 42.476 42.059 -0.368 0.000 1.214 165 L HN 0.811 nan 8.230 nan 0.000 0.426 166 A N 3.912 126.774 122.820 0.070 0.000 2.479 166 A HA 0.997 5.317 4.320 -0.000 0.000 0.296 166 A C -1.310 176.401 177.584 0.211 0.000 1.121 166 A CA -0.198 51.931 52.037 0.154 0.000 0.743 166 A CB 1.613 20.735 19.000 0.204 0.000 1.323 166 A HN 1.105 nan 8.150 nan 0.000 0.415 167 A N 0.401 123.253 122.820 0.054 0.000 2.414 167 A HA 0.649 4.968 4.320 -0.000 0.000 0.306 167 A C -0.761 176.505 177.584 -0.530 0.000 1.054 167 A CA -0.636 51.102 52.037 -0.497 0.000 0.724 167 A CB 0.923 19.426 19.000 -0.828 0.000 1.267 167 A HN 0.984 nan 8.150 nan 0.000 0.418 168 Q N 1.248 120.361 119.800 -1.144 0.000 2.377 168 Q HA 0.537 4.877 4.340 -0.000 0.000 0.249 168 Q C -1.057 174.598 176.000 -0.575 0.000 1.005 168 Q CA -0.554 54.498 55.803 -1.250 0.000 0.912 168 Q CB 0.924 28.484 28.738 -1.963 0.000 1.223 168 Q HN 0.277 nan 8.270 nan 0.000 0.459 169 V N 3.647 123.376 119.914 -0.308 0.000 2.311 169 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 169 V C 0.284 176.330 176.094 -0.079 0.000 1.022 169 V CA -0.965 61.267 62.300 -0.115 0.000 0.830 169 V CB 0.434 32.287 31.823 0.049 0.000 1.012 169 V HN 0.903 nan 8.190 nan 0.000 0.452 170 R N 3.856 124.304 120.500 -0.087 0.000 3.146 170 R HA -0.233 4.107 4.340 -0.000 0.000 0.250 170 R C 1.262 177.511 176.300 -0.085 0.000 0.912 170 R CA 0.704 56.758 56.100 -0.077 0.000 0.633 170 R CB -1.602 28.665 30.300 -0.054 0.000 1.180 170 R HN 1.561 nan 8.270 nan 0.000 0.464 171 G N -0.558 108.166 108.800 -0.126 0.000 2.299 171 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.237 171 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.237 171 G C -0.013 174.823 174.900 -0.106 0.000 1.027 171 G CA 0.468 45.507 45.100 -0.101 0.000 0.619 171 G HN 0.452 nan 8.290 nan 0.000 0.513 172 E N -0.200 119.933 120.200 -0.112 0.000 2.145 172 E HA 0.412 4.761 4.350 -0.000 0.000 0.270 172 E C -0.730 175.830 176.600 -0.067 0.000 0.906 172 E CA -0.981 55.396 56.400 -0.039 0.000 0.761 172 E CB 0.923 30.622 29.700 -0.002 0.000 1.116 172 E HN 0.314 nan 8.360 nan 0.000 0.408 173 W N 2.310 123.609 121.300 -0.002 0.000 2.251 173 W HA 0.080 4.740 4.660 -0.000 0.000 0.327 173 W C 0.269 176.799 176.519 0.018 0.000 1.361 173 W CA 0.143 57.485 57.345 -0.005 0.000 1.234 173 W CB 0.633 30.087 29.460 -0.010 0.000 1.212 173 W HN 0.323 nan 8.180 nan 0.000 0.557 174 Q N 4.761 124.749 119.800 0.313 0.000 2.294 174 Q HA 0.271 4.611 4.340 -0.000 0.000 0.264 174 Q C -2.333 173.853 176.000 0.311 0.000 0.992 174 Q CA -2.134 53.838 55.803 0.282 0.000 0.747 174 Q CB 2.063 30.981 28.738 0.300 0.000 1.262 174 Q HN 0.044 nan 8.270 nan 0.000 0.452 175 P HA -0.041 nan 4.420 nan 0.000 0.266 175 P C -0.171 177.249 177.300 0.200 0.000 1.195 175 P CA 0.335 63.537 63.100 0.169 0.000 0.768 175 P CB 0.843 32.620 31.700 0.128 0.000 0.838 176 L N 2.149 123.349 121.223 -0.037 0.000 2.262 176 L HA 0.165 4.505 4.340 -0.000 0.000 0.197 176 L C 0.330 177.184 176.870 -0.028 0.000 1.073 176 L CA 0.852 55.578 54.840 -0.189 0.000 0.800 176 L CB -0.321 41.314 42.059 -0.707 0.000 0.987 176 L HN 0.472 nan 8.230 nan 0.000 0.470 177 Y N -2.244 118.027 120.300 -0.050 0.000 2.713 177 Y HA 0.544 5.094 4.550 -0.000 0.000 0.335 177 Y C -0.600 175.384 175.900 0.140 0.000 1.222 177 Y CA -1.687 56.434 58.100 0.035 0.000 1.061 177 Y CB 0.580 39.003 38.460 -0.062 0.000 1.314 177 Y HN -0.079 nan 8.280 nan 0.000 0.453 178 T N 0.025 114.820 114.554 0.403 0.000 2.912 178 T HA 0.871 5.221 4.350 -0.000 0.000 0.288 178 T C -1.012 173.958 174.700 0.450 0.000 1.030 178 T CA -0.562 61.721 62.100 0.306 0.000 1.020 178 T CB 1.795 70.759 68.868 0.161 0.000 1.056 178 T HN 1.201 nan 8.240 nan 0.000 0.480 179 F N -1.464 118.604 119.950 0.196 0.000 2.713 179 F HA 0.768 5.295 4.527 -0.000 0.000 0.311 179 F C -0.524 175.349 175.800 0.121 0.000 1.141 179 F CA -1.066 57.014 58.000 0.134 0.000 0.939 179 F CB 1.096 40.159 39.000 0.106 0.000 1.325 179 F HN 0.875 nan 8.300 nan 0.000 0.453 180 T N -2.757 111.901 114.554 0.172 0.000 2.940 180 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 180 T C 0.391 175.185 174.700 0.156 0.000 1.045 180 T CA -0.037 62.116 62.100 0.088 0.000 1.018 180 T CB 1.371 70.292 68.868 0.088 0.000 1.151 180 T HN 1.086 nan 8.240 nan 0.000 0.529 181 T N -2.212 112.386 114.554 0.073 0.000 3.278 181 T HA 0.213 4.563 4.350 -0.000 0.000 0.251 181 T C 0.312 175.046 174.700 0.057 0.000 1.039 181 T CA -0.446 61.695 62.100 0.067 0.000 0.935 181 T CB -0.571 68.304 68.868 0.011 0.000 1.034 181 T HN 0.792 nan 8.240 nan 0.000 0.575 182 E N 2.805 123.042 120.200 0.063 0.000 2.299 182 E HA 0.228 4.578 4.350 -0.000 0.000 0.272 182 E C -2.493 174.128 176.600 0.035 0.000 1.043 182 E CA -2.345 54.082 56.400 0.045 0.000 0.895 182 E CB 0.554 30.281 29.700 0.046 0.000 1.011 182 E HN 0.216 nan 8.360 nan 0.000 0.432 183 P HA 0.098 nan 4.420 nan 0.000 0.271 183 P C -1.092 176.216 177.300 0.013 0.000 1.216 183 P CA -0.144 62.962 63.100 0.010 0.000 0.776 183 P CB 0.614 32.319 31.700 0.008 0.000 0.881 184 R N 3.463 123.967 120.500 0.006 0.000 2.532 184 R HA 0.522 4.862 4.340 -0.000 0.000 0.295 184 R C -2.274 174.034 176.300 0.014 0.000 0.968 184 R CA -2.213 53.897 56.100 0.016 0.000 0.916 184 R CB 0.354 30.668 30.300 0.023 0.000 1.124 184 R HN 0.400 nan 8.270 nan 0.000 0.463 185 P HA 0.248 nan 4.420 nan 0.000 0.276 185 P C 0.372 177.692 177.300 0.032 0.000 1.244 185 P CA -0.535 62.580 63.100 0.024 0.000 0.801 185 P CB 1.227 32.942 31.700 0.024 0.000 1.006 186 R N 0.817 121.341 120.500 0.040 0.000 2.103 186 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 186 R C 1.979 178.305 176.300 0.044 0.000 1.142 186 R CA 1.406 57.538 56.100 0.054 0.000 0.960 186 R CB -0.616 29.734 30.300 0.083 0.000 0.858 186 R HN 0.351 nan 8.270 nan 0.000 0.439 187 I N 1.685 122.275 120.570 0.032 0.000 2.264 187 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 187 I C 1.068 177.196 176.117 0.018 0.000 1.111 187 I CA 1.731 63.042 61.300 0.018 0.000 1.382 187 I CB -0.331 37.674 38.000 0.008 0.000 1.060 187 I HN 0.181 nan 8.210 nan 0.000 0.418 188 D N -0.014 120.403 120.400 0.028 0.000 2.144 188 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 188 D C 2.314 178.646 176.300 0.053 0.000 0.978 188 D CA 1.286 55.309 54.000 0.037 0.000 0.833 188 D CB -0.267 40.557 40.800 0.041 0.000 0.961 188 D HN 0.350 nan 8.370 nan 0.000 0.470 189 L N 0.627 121.889 121.223 0.065 0.000 2.056 189 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 189 L C 2.275 179.082 176.870 -0.105 0.000 1.078 189 L CA 1.045 55.941 54.840 0.093 0.000 0.749 189 L CB -0.402 41.755 42.059 0.163 0.000 0.901 189 L HN -0.006 nan 8.230 nan 0.000 0.433 190 E N -0.142 120.031 120.200 -0.045 0.000 2.118 190 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 190 E C 2.288 178.887 176.600 -0.001 0.000 0.992 190 E CA 1.274 57.647 56.400 -0.045 0.000 0.804 190 E CB -0.081 29.621 29.700 0.003 0.000 0.741 190 E HN 0.274 nan 8.360 nan 0.000 0.458 191 V N 0.675 120.599 119.914 0.017 0.000 2.295 191 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 191 V C 2.332 178.504 176.094 0.129 0.000 1.049 191 V CA 2.025 64.373 62.300 0.079 0.000 1.024 191 V CB -0.909 30.942 31.823 0.047 0.000 0.648 191 V HN 0.414 nan 8.190 nan 0.000 0.447 192 G N -1.310 107.513 108.800 0.039 0.000 2.418 192 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 192 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 192 G C 1.932 176.800 174.900 -0.054 0.000 1.158 192 G CA 1.206 46.350 45.100 0.074 0.000 0.771 192 G HN 0.478 nan 8.290 nan 0.000 0.545 193 S N -0.897 114.475 115.700 -0.546 0.000 2.382 193 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 193 S C 1.872 176.516 174.600 0.073 0.000 1.027 193 S CA 1.332 59.238 58.200 -0.490 0.000 0.991 193 S CB -0.430 62.405 63.200 -0.608 0.000 0.823 193 S HN 0.590 nan 8.310 nan 0.000 0.469 194 W N 0.755 122.040 121.300 -0.025 0.000 2.335 194 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 194 W C 1.935 178.546 176.519 0.154 0.000 1.213 194 W CA 1.579 58.962 57.345 0.064 0.000 1.274 194 W CB -0.817 28.677 29.460 0.056 0.000 1.148 194 W HN 0.482 nan 8.180 nan 0.000 0.498 195 Y N 1.260 121.661 120.300 0.168 0.000 2.070 195 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 195 Y C 2.527 178.490 175.900 0.105 0.000 1.148 195 Y CA 3.129 61.305 58.100 0.127 0.000 1.125 195 Y CB -0.890 37.670 38.460 0.166 0.000 0.975 195 Y HN -0.244 nan 8.280 nan 0.000 0.492 196 V N -0.039 120.021 119.914 0.244 0.000 2.594 196 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 196 V C 2.227 178.464 176.094 0.239 0.000 1.069 196 V CA 1.988 64.441 62.300 0.254 0.000 1.082 196 V CB -0.975 31.065 31.823 0.362 0.000 0.680 196 V HN 0.635 nan 8.190 nan 0.000 0.469 197 S N -0.685 115.096 115.700 0.135 0.000 2.535 197 S HA -0.017 4.453 4.470 -0.000 0.000 0.214 197 S C 1.521 175.999 174.600 -0.203 0.000 0.980 197 S CA 0.676 58.895 58.200 0.030 0.000 0.907 197 S CB 0.173 63.366 63.200 -0.012 0.000 0.790 197 S HN 0.711 nan 8.310 nan 0.000 0.510 198 T N -2.963 111.393 114.554 -0.330 0.000 2.993 198 T HA 0.222 4.572 4.350 -0.000 0.000 0.260 198 T C 0.324 174.838 174.700 -0.310 0.000 0.939 198 T CA -0.316 61.518 62.100 -0.443 0.000 0.886 198 T CB -0.522 67.805 68.868 -0.902 0.000 1.209 198 T HN 0.444 nan 8.240 nan 0.000 0.518 199 H N 4.424 123.265 119.070 -0.382 0.000 2.929 199 H HA 0.209 4.765 4.556 0.000 0.000 0.317 199 H C -1.596 173.600 175.328 -0.221 0.000 1.031 199 H CA -1.390 54.443 56.048 -0.357 0.000 1.466 199 H CB 1.783 31.103 29.762 -0.736 0.000 1.482 199 H HN 0.081 nan 8.280 nan 0.000 0.561 200 P HA -0.078 nan 4.420 nan 0.000 0.226 200 P C 1.058 178.358 177.300 0.000 0.000 1.146 200 P CA 1.164 64.167 63.100 -0.161 0.000 0.773 200 P CB 0.040 31.616 31.700 -0.206 0.000 0.772 201 G N -0.513 108.419 108.800 0.220 0.000 3.042 201 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.212 201 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.212 201 G C 0.529 175.494 174.900 0.109 0.000 1.166 201 G CA 0.008 45.221 45.100 0.188 0.000 0.767 201 G HN 0.335 nan 8.290 nan 0.000 0.546 202 S N -0.325 115.429 115.700 0.090 0.000 2.549 202 S HA 0.053 4.523 4.470 -0.000 0.000 0.279 202 S C 1.444 176.068 174.600 0.041 0.000 1.321 202 S CA -0.441 57.793 58.200 0.057 0.000 1.054 202 S CB 0.402 63.642 63.200 0.068 0.000 0.899 202 S HN 0.452 nan 8.310 nan 0.000 0.497 203 H N 3.846 122.827 119.070 -0.148 0.000 2.457 203 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 203 H C 0.636 175.733 175.328 -0.386 0.000 1.092 203 H CA 1.919 57.768 56.048 -0.332 0.000 1.309 203 H CB 0.004 29.446 29.762 -0.533 0.000 1.382 203 H HN 0.806 nan 8.280 nan 0.000 0.535 204 F N -0.821 119.213 119.950 0.139 0.000 2.765 204 F HA 0.028 4.555 4.527 -0.000 0.000 0.302 204 F C 2.062 177.887 175.800 0.041 0.000 1.111 204 F CA -0.176 57.897 58.000 0.122 0.000 1.359 204 F CB 0.620 39.804 39.000 0.307 0.000 1.097 204 F HN -0.022 nan 8.300 nan 0.000 0.577 205 V N -1.025 118.949 119.914 0.100 0.000 3.085 205 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 205 V C 2.141 178.224 176.094 -0.019 0.000 1.114 205 V CA 1.727 64.044 62.300 0.028 0.000 1.108 205 V CB -0.150 31.670 31.823 -0.004 0.000 0.798 205 V HN 0.400 nan 8.190 nan 0.000 0.471 206 T N -2.141 112.385 114.554 -0.046 0.000 3.129 206 T HA 0.453 4.802 4.350 -0.000 0.000 0.251 206 T C 0.681 175.332 174.700 -0.081 0.000 1.117 206 T CA 0.659 62.724 62.100 -0.057 0.000 1.034 206 T CB 0.297 69.137 68.868 -0.046 0.000 0.968 206 T HN 0.554 nan 8.240 nan 0.000 0.526 207 G N 0.433 109.169 108.800 -0.107 0.000 2.550 207 G HA2 0.518 4.478 3.960 -0.000 0.000 0.293 207 G HA3 0.518 4.478 3.960 -0.000 0.000 0.293 207 G C -2.262 172.596 174.900 -0.071 0.000 1.402 207 G CA -1.047 43.988 45.100 -0.108 0.000 0.784 207 G HN 0.350 nan 8.290 nan 0.000 0.482 208 L N 0.446 121.645 121.223 -0.039 0.000 2.282 208 L HA 0.829 5.169 4.340 -0.000 0.000 0.288 208 L C -0.280 176.615 176.870 0.041 0.000 1.033 208 L CA -0.057 54.790 54.840 0.012 0.000 0.807 208 L CB 1.906 43.971 42.059 0.010 0.000 1.209 208 L HN 0.487 nan 8.230 nan 0.000 0.423 209 T N 4.518 119.153 114.554 0.136 0.000 2.879 209 T HA 0.712 5.062 4.350 -0.000 0.000 0.290 209 T C -1.192 173.643 174.700 0.224 0.000 0.993 209 T CA -0.382 61.843 62.100 0.209 0.000 0.975 209 T CB 1.521 70.642 68.868 0.421 0.000 0.981 209 T HN 0.359 nan 8.240 nan 0.000 0.439 210 V N 2.059 122.008 119.914 0.058 0.000 2.760 210 V HA 0.965 5.085 4.120 -0.000 0.000 0.309 210 V C -0.465 175.523 176.094 -0.176 0.000 1.077 210 V CA -0.774 61.438 62.300 -0.147 0.000 0.910 210 V CB 1.779 33.233 31.823 -0.614 0.000 1.008 210 V HN 1.113 nan 8.190 nan 0.000 0.424 211 A N 3.134 125.958 122.820 0.006 0.000 2.594 211 A HA 1.000 5.320 4.320 -0.000 0.000 0.291 211 A C -1.615 176.173 177.584 0.340 0.000 1.105 211 A CA -0.710 51.447 52.037 0.199 0.000 0.694 211 A CB 2.323 21.367 19.000 0.073 0.000 1.291 211 A HN 1.294 nan 8.150 nan 0.000 0.410 212 V N 0.014 120.184 119.914 0.427 0.000 3.147 212 V HA 0.657 4.777 4.120 -0.000 0.000 0.299 212 V C -1.712 174.570 176.094 0.315 0.000 1.302 212 V CA -0.350 62.144 62.300 0.324 0.000 1.015 212 V CB 2.384 34.390 31.823 0.305 0.000 1.086 212 V HN 1.172 nan 8.190 nan 0.000 0.437 213 V N 3.993 124.034 119.914 0.212 0.000 2.569 213 V HA 0.640 4.760 4.120 -0.000 0.000 0.301 213 V C 0.161 176.373 176.094 0.196 0.000 1.044 213 V CA 0.022 62.432 62.300 0.183 0.000 0.874 213 V CB 1.876 33.696 31.823 -0.004 0.000 1.002 213 V HN 1.097 nan 8.190 nan 0.000 0.424 214 T N -0.592 114.131 114.554 0.281 0.000 2.893 214 T HA 0.368 4.718 4.350 -0.000 0.000 0.279 214 T C 0.703 175.570 174.700 0.278 0.000 0.991 214 T CA -0.448 61.796 62.100 0.241 0.000 0.950 214 T CB 1.339 70.353 68.868 0.243 0.000 1.223 214 T HN 0.398 nan 8.240 nan 0.000 0.585 215 D N 0.816 121.322 120.400 0.176 0.000 2.149 215 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 215 D C 1.666 177.966 176.300 -0.001 0.000 0.990 215 D CA 1.684 55.748 54.000 0.107 0.000 0.839 215 D CB -0.113 40.717 40.800 0.051 0.000 0.948 215 D HN 0.825 nan 8.370 nan 0.000 0.460 216 D N -0.870 119.561 120.400 0.051 0.000 2.423 216 D HA 0.197 4.837 4.640 -0.000 0.000 0.208 216 D C 0.084 176.395 176.300 0.020 0.000 1.068 216 D CA 0.002 53.994 54.000 -0.013 0.000 0.860 216 D CB 0.357 41.159 40.800 0.004 0.000 0.992 216 D HN 0.056 nan 8.370 nan 0.000 0.504 217 A N 0.157 123.055 122.820 0.129 0.000 2.520 217 A HA 0.698 5.018 4.320 -0.000 0.000 0.298 217 A C -0.953 176.655 177.584 0.040 0.000 1.051 217 A CA -0.915 51.113 52.037 -0.014 0.000 0.690 217 A CB 1.452 20.243 19.000 -0.347 0.000 1.281 217 A HN 0.018 nan 8.150 nan 0.000 0.402 218 R N 1.124 121.600 120.500 -0.039 0.000 2.255 218 R HA 0.476 4.816 4.340 -0.000 0.000 0.326 218 R C -1.701 174.517 176.300 -0.136 0.000 0.986 218 R CA -0.160 55.919 56.100 -0.035 0.000 0.847 218 R CB 1.064 31.328 30.300 -0.060 0.000 1.111 218 R HN 0.675 nan 8.270 nan 0.000 0.452 219 Y N 1.661 122.010 120.300 0.081 0.000 2.328 219 Y HA 0.286 4.835 4.550 -0.000 0.000 0.337 219 Y C 0.166 176.183 175.900 0.195 0.000 1.008 219 Y CA -0.728 57.457 58.100 0.142 0.000 1.129 219 Y CB 1.512 40.069 38.460 0.163 0.000 1.185 219 Y HN 0.512 nan 8.280 nan 0.000 0.476 220 N N 3.036 121.912 118.700 0.294 0.000 2.430 220 N HA 0.432 5.172 4.740 -0.000 0.000 0.290 220 N C -2.361 173.291 175.510 0.237 0.000 1.063 220 N CA -0.576 52.596 53.050 0.204 0.000 0.883 220 N CB 1.236 39.758 38.487 0.058 0.000 1.465 220 N HN 0.542 nan 8.380 nan 0.000 0.493 221 L N 2.847 124.195 121.223 0.207 0.000 2.325 221 L HA 0.708 5.047 4.340 -0.000 0.000 0.281 221 L C -0.956 175.987 176.870 0.121 0.000 1.004 221 L CA -0.504 54.454 54.840 0.197 0.000 0.823 221 L CB 1.007 43.184 42.059 0.197 0.000 1.236 221 L HN 0.617 nan 8.230 nan 0.000 0.415 222 R N 4.129 124.705 120.500 0.127 0.000 2.483 222 R HA 0.748 5.088 4.340 -0.000 0.000 0.303 222 R C 0.353 176.706 176.300 0.088 0.000 0.987 222 R CA 0.335 56.487 56.100 0.088 0.000 0.881 222 R CB 1.151 31.501 30.300 0.083 0.000 1.177 222 R HN 1.006 nan 8.270 nan 0.000 0.451 223 G N 4.532 113.373 108.800 0.069 0.000 2.596 223 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.295 223 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.295 223 G C 0.492 175.478 174.900 0.144 0.000 1.240 223 G CA 0.578 45.723 45.100 0.075 0.000 0.985 223 G HN 0.802 nan 8.290 nan 0.000 0.555 224 R N 0.838 121.430 120.500 0.153 0.000 2.307 224 R HA 0.113 4.453 4.340 -0.000 0.000 0.199 224 R C 0.330 176.757 176.300 0.211 0.000 1.000 224 R CA 1.048 57.298 56.100 0.250 0.000 1.023 224 R CB -0.246 30.162 30.300 0.180 0.000 0.908 224 R HN 0.372 nan 8.270 nan 0.000 0.473 225 N N 1.699 120.479 118.700 0.133 0.000 2.426 225 N HA 0.130 4.870 4.740 -0.000 0.000 0.257 225 N C -1.455 174.123 175.510 0.113 0.000 1.002 225 N CA -0.448 52.645 53.050 0.072 0.000 0.942 225 N CB 1.932 40.462 38.487 0.072 0.000 1.112 225 N HN 0.067 nan 8.380 nan 0.000 0.499 226 L N 2.456 123.701 121.223 0.037 0.000 2.265 226 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 226 L C -0.516 176.411 176.870 0.095 0.000 1.033 226 L CA -0.603 54.309 54.840 0.119 0.000 0.814 226 L CB 0.810 42.924 42.059 0.093 0.000 1.203 226 L HN 0.538 nan 8.230 nan 0.000 0.423 227 A N 5.260 128.152 122.820 0.120 0.000 2.318 227 A HA 0.786 5.106 4.320 -0.000 0.000 0.317 227 A C -1.234 176.346 177.584 -0.006 0.000 1.159 227 A CA -0.538 51.503 52.037 0.007 0.000 0.799 227 A CB 1.304 20.366 19.000 0.103 0.000 1.194 227 A HN 0.476 nan 8.150 nan 0.000 0.479 228 V N 3.681 123.537 119.914 -0.097 0.000 2.444 228 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 228 V C -0.416 175.664 176.094 -0.024 0.000 1.022 228 V CA -0.455 61.754 62.300 -0.152 0.000 0.850 228 V CB 1.310 32.971 31.823 -0.270 0.000 0.992 228 V HN 0.937 nan 8.190 nan 0.000 0.426 229 H N 5.057 123.996 119.070 -0.218 0.000 2.541 229 H HA 0.585 5.141 4.556 -0.000 0.000 0.316 229 H C -0.203 175.052 175.328 -0.122 0.000 1.043 229 H CA -0.648 55.320 56.048 -0.134 0.000 1.232 229 H CB 1.661 31.390 29.762 -0.055 0.000 1.406 229 H HN 0.577 nan 8.280 nan 0.000 0.469 230 R N 0.741 121.220 120.500 -0.035 0.000 3.055 230 R HA 0.287 4.627 4.340 -0.000 0.000 0.231 230 R C -0.286 175.986 176.300 -0.046 0.000 1.443 230 R CA -1.018 55.054 56.100 -0.047 0.000 1.063 230 R CB 0.998 31.253 30.300 -0.074 0.000 1.514 230 R HN 0.538 nan 8.270 nan 0.000 0.510 231 S N 0.027 115.696 115.700 -0.052 0.000 2.414 231 S HA 0.359 4.829 4.470 -0.000 0.000 0.290 231 S C 1.001 175.569 174.600 -0.053 0.000 1.160 231 S CA 0.088 58.257 58.200 -0.053 0.000 1.069 231 S CB 0.618 63.784 63.200 -0.056 0.000 1.012 231 S HN 0.957 nan 8.310 nan 0.000 0.510 232 G N 2.128 110.893 108.800 -0.058 0.000 2.284 232 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.247 232 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.247 232 G C 0.187 175.047 174.900 -0.068 0.000 1.012 232 G CA -0.043 45.023 45.100 -0.057 0.000 0.618 232 G HN 1.710 nan 8.290 nan 0.000 0.521 233 A N -0.963 121.810 122.820 -0.079 0.000 2.469 233 A HA 0.918 5.238 4.320 -0.000 0.000 0.299 233 A C -0.219 177.286 177.584 -0.132 0.000 1.098 233 A CA 0.599 52.583 52.037 -0.088 0.000 0.737 233 A CB 1.734 20.695 19.000 -0.064 0.000 1.312 233 A HN 0.772 nan 8.150 nan 0.000 0.414 234 T N 0.988 115.450 114.554 -0.152 0.000 2.916 234 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 234 T C -0.909 173.682 174.700 -0.182 0.000 1.055 234 T CA -0.414 61.549 62.100 -0.228 0.000 1.009 234 T CB 1.407 70.086 68.868 -0.316 0.000 1.118 234 T HN 0.677 nan 8.240 nan 0.000 0.497 235 E N 1.001 121.050 120.200 -0.250 0.000 2.317 235 E HA 0.475 4.825 4.350 -0.000 0.000 0.270 235 E C -1.235 175.156 176.600 -0.349 0.000 0.885 235 E CA -1.021 55.268 56.400 -0.185 0.000 0.760 235 E CB 1.872 31.513 29.700 -0.099 0.000 1.227 235 E HN 0.534 nan 8.360 nan 0.000 0.434 236 H N 1.515 120.575 119.070 -0.018 0.000 2.782 236 H HA 0.464 5.020 4.556 -0.000 0.000 0.347 236 H C -0.813 174.468 175.328 -0.079 0.000 1.038 236 H CA -0.485 55.545 56.048 -0.030 0.000 1.255 236 H CB 1.482 31.230 29.762 -0.023 0.000 1.623 236 H HN 0.381 nan 8.280 nan 0.000 0.525 237 I N 2.345 122.886 120.570 -0.048 0.000 2.509 237 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 237 I C 0.083 175.999 176.117 -0.334 0.000 1.020 237 I CA -0.675 60.488 61.300 -0.228 0.000 1.088 237 I CB 2.666 40.416 38.000 -0.415 0.000 1.267 237 I HN 0.244 nan 8.210 nan 0.000 0.430 238 R N 6.402 126.740 120.500 -0.269 0.000 2.288 238 R HA 0.479 4.819 4.340 -0.000 0.000 0.326 238 R C -1.392 174.808 176.300 -0.165 0.000 0.959 238 R CA -0.472 55.515 56.100 -0.188 0.000 0.834 238 R CB 0.785 31.049 30.300 -0.061 0.000 1.157 238 R HN 0.406 nan 8.270 nan 0.000 0.470 239 F N 2.258 122.246 119.950 0.063 0.000 2.410 239 F HA 0.082 4.609 4.527 0.000 0.000 0.334 239 F C 1.450 177.275 175.800 0.040 0.000 1.134 239 F CA -0.302 57.730 58.000 0.053 0.000 1.227 239 F CB 0.938 39.974 39.000 0.060 0.000 1.194 239 F HN 0.521 nan 8.300 nan 0.000 0.571 240 D N -0.186 120.364 120.400 0.250 0.000 2.301 240 D HA -0.001 4.639 4.640 -0.000 0.000 0.206 240 D C 0.434 176.799 176.300 0.109 0.000 0.979 240 D CA 0.813 54.894 54.000 0.136 0.000 0.874 240 D CB 0.365 41.225 40.800 0.100 0.000 0.968 240 D HN 0.401 nan 8.370 nan 0.000 0.510 241 S N -1.151 114.615 115.700 0.111 0.000 2.564 241 S HA 0.627 5.097 4.470 -0.000 0.000 0.274 241 S C 0.819 175.436 174.600 0.028 0.000 1.124 241 S CA -0.255 57.979 58.200 0.057 0.000 0.869 241 S CB 2.251 65.471 63.200 0.034 0.000 1.105 241 S HN -0.039 nan 8.310 nan 0.000 0.472 242 A N 1.934 124.762 122.820 0.013 0.000 1.948 242 A HA 0.124 4.444 4.320 -0.000 0.000 0.220 242 A C 2.340 179.899 177.584 -0.042 0.000 1.177 242 A CA 2.234 54.266 52.037 -0.009 0.000 0.636 242 A CB -1.656 17.341 19.000 -0.005 0.000 0.815 242 A HN 1.621 nan 8.150 nan 0.000 0.449 243 A N -1.011 121.787 122.820 -0.036 0.000 1.940 243 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 243 A C 2.112 179.635 177.584 -0.101 0.000 1.176 243 A CA 1.962 53.969 52.037 -0.051 0.000 0.631 243 A CB -0.510 18.473 19.000 -0.029 0.000 0.814 243 A HN 0.629 nan 8.150 nan 0.000 0.446 244 Q N -0.843 118.878 119.800 -0.132 0.000 2.123 244 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 244 Q C 2.093 177.767 176.000 -0.543 0.000 0.966 244 Q CA 1.374 57.006 55.803 -0.285 0.000 0.845 244 Q CB -0.233 28.368 28.738 -0.228 0.000 0.907 244 Q HN 0.460 nan 8.270 nan 0.000 0.439 245 V N 0.400 120.069 119.914 -0.409 0.000 2.295 245 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 245 V C 1.949 177.927 176.094 -0.193 0.000 1.049 245 V CA 1.378 63.474 62.300 -0.339 0.000 1.024 245 V CB -0.404 31.372 31.823 -0.078 0.000 0.648 245 V HN 0.295 nan 8.190 nan 0.000 0.447 246 L N 0.329 121.475 121.223 -0.129 0.000 2.046 246 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 246 L C 2.209 179.034 176.870 -0.076 0.000 1.077 246 L CA 2.313 57.108 54.840 -0.075 0.000 0.747 246 L CB -0.922 41.104 42.059 -0.055 0.000 0.896 246 L HN 0.483 nan 8.230 nan 0.000 0.432 247 D N -0.784 119.547 120.400 -0.116 0.000 2.123 247 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 247 D C 2.186 178.438 176.300 -0.080 0.000 0.992 247 D CA 1.326 55.268 54.000 -0.097 0.000 0.833 247 D CB 0.084 40.815 40.800 -0.115 0.000 0.954 247 D HN 0.278 nan 8.370 nan 0.000 0.455 248 A N 0.203 122.940 122.820 -0.138 0.000 1.883 248 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 248 A C 2.443 180.145 177.584 0.196 0.000 1.186 248 A CA 1.380 53.413 52.037 -0.008 0.000 0.624 248 A CB -0.894 18.082 19.000 -0.041 0.000 0.822 248 A HN 0.415 nan 8.150 nan 0.000 0.444 249 I N -0.636 120.023 120.570 0.148 0.000 2.208 249 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 249 I C 2.333 178.530 176.117 0.134 0.000 1.097 249 I CA 1.322 62.720 61.300 0.164 0.000 1.363 249 I CB -0.231 37.785 38.000 0.026 0.000 1.051 249 I HN 0.180 nan 8.210 nan 0.000 0.413 250 V N 0.764 120.711 119.914 0.056 0.000 2.346 250 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 250 V C 1.638 177.745 176.094 0.021 0.000 1.037 250 V CA 2.194 64.511 62.300 0.028 0.000 1.029 250 V CB -0.648 31.174 31.823 -0.001 0.000 0.663 250 V HN 0.445 nan 8.190 nan 0.000 0.454 251 N N -0.861 117.843 118.700 0.006 0.000 2.414 251 N HA 0.069 4.809 4.740 -0.000 0.000 0.177 251 N C 1.902 177.375 175.510 -0.061 0.000 1.062 251 N CA 0.200 53.236 53.050 -0.023 0.000 0.890 251 N CB 0.125 38.595 38.487 -0.027 0.000 1.070 251 N HN 0.330 nan 8.380 nan 0.000 0.454 252 R N -0.232 120.216 120.500 -0.085 0.000 2.090 252 R HA 0.159 4.499 4.340 -0.000 0.000 0.219 252 R C 0.800 176.868 176.300 -0.388 0.000 1.100 252 R CA 0.851 56.785 56.100 -0.277 0.000 0.991 252 R CB -0.151 29.897 30.300 -0.421 0.000 0.893 252 R HN 0.191 nan 8.270 nan 0.000 0.443 253 F N 0.127 120.036 119.950 -0.068 0.000 2.776 253 F HA 0.265 4.792 4.527 -0.000 0.000 0.300 253 F C 1.397 177.168 175.800 -0.049 0.000 1.116 253 F CA 0.501 58.464 58.000 -0.062 0.000 1.375 253 F CB 0.517 39.507 39.000 -0.016 0.000 1.109 253 F HN 0.218 nan 8.300 nan 0.000 0.585 254 G N 1.688 110.542 108.800 0.091 0.000 2.198 254 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 254 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 254 G C 0.188 175.112 174.900 0.040 0.000 1.025 254 G CA -0.129 44.995 45.100 0.040 0.000 0.769 254 G HN 0.340 nan 8.290 nan 0.000 0.507 255 I N 0.928 121.532 120.570 0.057 0.000 2.396 255 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 255 I C 0.306 176.423 176.117 0.000 0.000 1.056 255 I CA -0.522 60.790 61.300 0.020 0.000 1.365 255 I CB 0.918 38.926 38.000 0.013 0.000 1.407 255 I HN 0.037 nan 8.210 nan 0.000 0.509 256 D N 7.424 127.816 120.400 -0.013 0.000 2.344 256 D HA 0.104 4.744 4.640 -0.000 0.000 0.253 256 D C 0.667 176.953 176.300 -0.023 0.000 1.255 256 D CA 0.047 54.037 54.000 -0.017 0.000 0.894 256 D CB 0.942 41.731 40.800 -0.019 0.000 1.067 256 D HN 0.436 nan 8.370 nan 0.000 0.492 257 L N 3.315 124.525 121.223 -0.022 0.000 2.627 257 L HA 0.138 4.478 4.340 -0.000 0.000 0.233 257 L C 2.277 179.132 176.870 -0.025 0.000 1.144 257 L CA 0.054 54.878 54.840 -0.026 0.000 0.892 257 L CB -0.038 42.006 42.059 -0.024 0.000 1.039 257 L HN 0.487 nan 8.230 nan 0.000 0.442 258 G N 1.178 109.965 108.800 -0.022 0.000 2.442 258 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 258 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 258 G C 1.148 176.035 174.900 -0.021 0.000 1.141 258 G CA 1.070 46.158 45.100 -0.020 0.000 0.763 258 G HN 0.605 nan 8.290 nan 0.000 0.554 259 D N 0.173 120.558 120.400 -0.025 0.000 2.363 259 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 259 D C 1.771 178.054 176.300 -0.029 0.000 1.020 259 D CA 0.083 54.067 54.000 -0.026 0.000 0.892 259 D CB -0.286 40.498 40.800 -0.028 0.000 0.900 259 D HN 0.405 nan 8.370 nan 0.000 0.531 260 L N -0.197 121.008 121.223 -0.029 0.000 2.808 260 L HA 0.409 4.749 4.340 -0.000 0.000 0.246 260 L C 0.923 177.778 176.870 -0.025 0.000 1.153 260 L CA -0.510 54.312 54.840 -0.031 0.000 0.956 260 L CB 0.188 42.226 42.059 -0.036 0.000 1.270 260 L HN -0.036 nan 8.230 nan 0.000 0.528 261 A N 0.119 122.926 122.820 -0.021 0.000 2.498 261 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 261 A C 1.417 178.991 177.584 -0.017 0.000 1.068 261 A CA 0.926 52.953 52.037 -0.018 0.000 0.766 261 A CB 0.002 18.993 19.000 -0.016 0.000 1.003 261 A HN 0.574 nan 8.150 nan 0.000 0.497 262 G N 1.549 110.340 108.800 -0.015 0.000 2.234 262 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 262 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 262 G C 0.359 175.250 174.900 -0.015 0.000 0.997 262 G CA 0.442 45.534 45.100 -0.014 0.000 0.623 262 G HN 0.929 nan 8.290 nan 0.000 0.514 263 R N 0.571 121.060 120.500 -0.018 0.000 2.532 263 R HA 0.484 4.824 4.340 -0.000 0.000 0.295 263 R C -1.145 175.143 176.300 -0.019 0.000 0.968 263 R CA -0.796 55.292 56.100 -0.020 0.000 0.916 263 R CB 1.168 31.454 30.300 -0.024 0.000 1.124 263 R HN 0.054 nan 8.270 nan 0.000 0.463 264 D N 3.047 123.437 120.400 -0.018 0.000 2.470 264 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 264 D C 0.922 177.210 176.300 -0.020 0.000 1.196 264 D CA 0.022 54.012 54.000 -0.017 0.000 0.979 264 D CB 0.876 41.667 40.800 -0.015 0.000 1.059 264 D HN 0.248 nan 8.370 nan 0.000 0.515 265 V N 3.235 123.136 119.914 -0.022 0.000 2.343 265 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 265 V C 2.553 178.634 176.094 -0.022 0.000 1.051 265 V CA 1.568 63.853 62.300 -0.025 0.000 1.036 265 V CB -0.468 31.338 31.823 -0.028 0.000 0.654 265 V HN 0.547 nan 8.190 nan 0.000 0.451 266 Q N -0.222 119.566 119.800 -0.020 0.000 2.061 266 Q HA -0.249 4.090 4.340 -0.000 0.000 0.204 266 Q C 2.329 178.321 176.000 -0.014 0.000 0.984 266 Q CA 2.134 57.926 55.803 -0.019 0.000 0.846 266 Q CB -0.336 28.391 28.738 -0.018 0.000 0.902 266 Q HN 0.648 nan 8.270 nan 0.000 0.421 267 A N 0.711 123.523 122.820 -0.013 0.000 1.908 267 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 267 A C 2.037 179.614 177.584 -0.011 0.000 1.181 267 A CA 1.850 53.881 52.037 -0.011 0.000 0.627 267 A CB -0.589 18.405 19.000 -0.011 0.000 0.818 267 A HN 0.278 nan 8.150 nan 0.000 0.445 268 R N -0.222 120.269 120.500 -0.015 0.000 2.075 268 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 268 R C 1.838 178.130 176.300 -0.013 0.000 1.126 268 R CA 1.931 58.021 56.100 -0.016 0.000 0.963 268 R CB -1.139 29.148 30.300 -0.021 0.000 0.858 268 R HN 0.255 nan 8.270 nan 0.000 0.435 269 V N 1.054 120.961 119.914 -0.013 0.000 2.407 269 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 269 V C 2.344 178.439 176.094 0.001 0.000 1.055 269 V CA 1.834 64.130 62.300 -0.007 0.000 1.049 269 V CB -0.999 30.818 31.823 -0.010 0.000 0.662 269 V HN 0.515 nan 8.190 nan 0.000 0.455 270 A N -0.168 122.651 122.820 -0.001 0.000 1.986 270 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 270 A C 2.126 179.714 177.584 0.006 0.000 1.171 270 A CA 2.042 54.082 52.037 0.005 0.000 0.640 270 A CB -0.454 18.547 19.000 0.002 0.000 0.811 270 A HN 0.675 nan 8.150 nan 0.000 0.451 271 E N -0.567 119.632 120.200 -0.000 0.000 2.274 271 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 271 E C 1.123 177.722 176.600 -0.002 0.000 0.996 271 E CA 1.133 57.532 56.400 -0.002 0.000 0.840 271 E CB -0.050 29.645 29.700 -0.008 0.000 0.772 271 E HN 0.654 nan 8.360 nan 0.000 0.491 272 V N -1.862 118.051 119.914 -0.001 0.000 3.085 272 V HA 0.200 4.320 4.120 -0.000 0.000 0.345 272 V C 1.316 177.415 176.094 0.009 0.000 1.397 272 V CA -0.141 62.157 62.300 -0.004 0.000 1.165 272 V CB -0.475 31.339 31.823 -0.015 0.000 1.153 272 V HN 0.121 nan 8.190 nan 0.000 0.495 273 L N -0.126 121.110 121.223 0.021 0.000 2.127 273 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 273 L C 1.593 178.486 176.870 0.039 0.000 1.089 273 L CA 1.787 56.651 54.840 0.041 0.000 0.757 273 L CB -0.238 41.850 42.059 0.049 0.000 0.899 273 L HN 0.453 nan 8.230 nan 0.000 0.434 274 D N -1.176 119.237 120.400 0.023 0.000 2.479 274 D HA 0.090 4.730 4.640 -0.000 0.000 0.218 274 D C 0.804 177.110 176.300 0.010 0.000 1.177 274 D CA 0.271 54.283 54.000 0.020 0.000 0.830 274 D CB 0.628 41.438 40.800 0.017 0.000 1.014 274 D HN 0.323 nan 8.370 nan 0.000 0.503 275 T N 0.000 114.554 114.554 0.000 0.000 3.816 275 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 275 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 275 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 275 T HN 0.000 nan 8.240 nan 0.000 0.658