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 2nzf_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELGXXXX XXVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADHIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GSLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.716 174.700 0.026 0.000 1.109 7 T CA 0.000 62.070 62.100 -0.051 0.000 1.349 7 T CB 0.000 68.796 68.868 -0.121 0.000 0.612 8 V N 3.291 123.245 119.914 0.067 0.000 2.339 8 V HA 0.415 4.588 4.120 0.087 0.000 0.261 8 V C 0.123 176.300 176.094 0.139 0.000 1.058 8 V CA -0.539 61.831 62.300 0.116 0.000 0.897 8 V CB 0.268 32.135 31.823 0.072 0.000 1.052 8 V HN 0.635 nan 8.190 nan 0.000 0.480 9 I N 6.261 126.956 120.570 0.208 0.000 2.291 9 I HA 0.307 4.529 4.170 0.087 0.000 0.290 9 I C 0.616 176.787 176.117 0.090 0.000 1.050 9 I CA 0.291 61.668 61.300 0.128 0.000 1.245 9 I CB 0.558 38.615 38.000 0.096 0.000 1.405 9 I HN 0.487 nan 8.210 nan 0.000 0.478 10 K N 4.927 125.363 120.400 0.060 0.000 2.109 10 K HA 0.392 4.764 4.320 0.087 0.000 0.243 10 K C 0.281 176.894 176.600 0.021 0.000 1.006 10 K CA -0.829 55.487 56.287 0.047 0.000 0.917 10 K CB 0.810 33.336 32.500 0.043 0.000 1.081 10 K HN 0.560 nan 8.250 nan 0.000 0.468 11 N N 0.537 119.248 118.700 0.017 0.000 2.562 11 N HA 0.005 4.797 4.740 0.087 0.000 0.299 11 N C 0.685 176.195 175.510 -0.000 0.000 1.344 11 N CA -0.061 52.989 53.050 0.000 0.000 0.914 11 N CB -0.181 38.306 38.487 -0.001 0.000 1.101 11 N HN 0.342 nan 8.380 nan 0.000 0.527 12 E N -0.123 120.074 120.200 -0.005 0.000 2.049 12 E HA -0.126 4.276 4.350 0.087 0.000 0.198 12 E C 1.676 178.276 176.600 0.000 0.000 1.007 12 E CA 2.445 58.842 56.400 -0.005 0.000 0.809 12 E CB -1.206 28.489 29.700 -0.007 0.000 0.749 12 E HN 0.814 nan 8.360 nan 0.000 0.450 13 T N -2.053 112.503 114.554 0.004 0.000 3.037 13 T HA 0.326 4.728 4.350 0.087 0.000 0.251 13 T C 1.474 176.181 174.700 0.011 0.000 1.079 13 T CA 0.584 62.687 62.100 0.005 0.000 1.067 13 T CB 0.420 69.290 68.868 0.004 0.000 0.948 13 T HN 0.361 nan 8.240 nan 0.000 0.496 14 G N 1.884 110.695 108.800 0.018 0.000 2.184 14 G HA2 -0.364 3.648 3.960 0.087 0.000 0.264 14 G HA3 -0.364 3.648 3.960 0.087 0.000 0.264 14 G C 1.144 176.066 174.900 0.037 0.000 0.975 14 G CA 1.214 46.331 45.100 0.028 0.000 0.642 14 G HN 0.724 nan 8.290 nan 0.000 0.536 15 T N -1.504 113.069 114.554 0.032 0.000 2.867 15 T HA 0.307 4.709 4.350 0.087 0.000 0.268 15 T C 1.253 175.998 174.700 0.074 0.000 1.057 15 T CA 1.292 63.418 62.100 0.042 0.000 1.136 15 T CB 0.160 69.044 68.868 0.026 0.000 0.874 15 T HN 0.569 nan 8.240 nan 0.000 0.466 16 I N 1.225 121.834 120.570 0.066 0.000 2.441 16 I HA 0.542 4.765 4.170 0.087 0.000 0.295 16 I C -0.263 175.905 176.117 0.084 0.000 0.994 16 I CA -0.858 60.492 61.300 0.085 0.000 1.144 16 I CB 2.040 40.076 38.000 0.060 0.000 1.314 16 I HN 0.147 nan 8.210 nan 0.000 0.445 17 S N 7.166 122.935 115.700 0.115 0.000 2.541 17 S HA 0.784 5.306 4.470 0.087 0.000 0.280 17 S C -0.923 173.779 174.600 0.171 0.000 1.112 17 S CA -0.652 57.621 58.200 0.121 0.000 0.925 17 S CB 1.439 64.704 63.200 0.108 0.000 1.067 17 S HN 0.534 nan 8.310 nan 0.000 0.479 18 I N 1.545 122.242 120.570 0.211 0.000 2.545 18 I HA 0.825 5.048 4.170 0.087 0.000 0.292 18 I C -0.646 175.741 176.117 0.450 0.000 1.040 18 I CA -0.716 60.791 61.300 0.345 0.000 1.068 18 I CB 2.302 40.515 38.000 0.355 0.000 1.251 18 I HN 0.595 nan 8.210 nan 0.000 0.424 19 S N 3.407 119.321 115.700 0.357 0.000 2.526 19 S HA 0.455 4.978 4.470 0.087 0.000 0.293 19 S C -0.722 173.784 174.600 -0.157 0.000 1.092 19 S CA -0.831 57.447 58.200 0.130 0.000 0.980 19 S CB 1.920 65.134 63.200 0.023 0.000 1.048 19 S HN 0.819 nan 8.310 nan 0.000 0.483 20 Q N 1.081 120.419 119.800 -0.770 0.000 2.332 20 Q HA 0.364 4.756 4.340 0.087 0.000 0.263 20 Q C 0.013 175.673 176.000 -0.566 0.000 0.979 20 Q CA -0.279 54.785 55.803 -1.232 0.000 0.885 20 Q CB 0.619 28.454 28.738 -1.505 0.000 1.218 20 Q HN 0.834 nan 8.270 nan 0.000 0.405 21 L N 2.449 123.388 121.223 -0.473 0.000 2.425 21 L HA 0.192 4.584 4.340 0.087 0.000 0.215 21 L C 0.011 176.714 176.870 -0.279 0.000 1.065 21 L CA 0.310 54.975 54.840 -0.291 0.000 0.842 21 L CB 0.136 42.058 42.059 -0.229 0.000 1.033 21 L HN 0.758 nan 8.230 nan 0.000 0.474 22 N N -2.525 115.968 118.700 -0.345 0.000 3.179 22 N HA 0.079 4.871 4.740 0.087 0.000 0.250 22 N C 0.224 175.611 175.510 -0.204 0.000 1.507 22 N CA -0.644 52.267 53.050 -0.232 0.000 0.883 22 N CB 0.518 38.911 38.487 -0.156 0.000 1.435 22 N HN -0.163 nan 8.380 nan 0.000 0.532 23 K N -0.926 119.438 120.400 -0.060 0.000 2.117 23 K HA -0.273 4.099 4.320 0.087 0.000 0.215 23 K C 0.227 176.887 176.600 0.099 0.000 1.053 23 K CA 2.218 58.530 56.287 0.041 0.000 0.935 23 K CB -0.592 31.959 32.500 0.084 0.000 0.719 23 K HN 0.450 nan 8.250 nan 0.000 0.460 24 N N -0.219 118.477 118.700 -0.006 0.000 2.177 24 N HA 0.160 4.952 4.740 0.087 0.000 0.218 24 N C -1.377 174.091 175.510 -0.070 0.000 1.182 24 N CA -0.015 53.037 53.050 0.003 0.000 0.882 24 N CB 1.527 40.027 38.487 0.021 0.000 1.052 24 N HN -0.035 nan 8.380 nan 0.000 0.519 25 V N 0.874 120.713 119.914 -0.124 0.000 2.623 25 V HA 0.498 4.670 4.120 0.087 0.000 0.304 25 V C -1.175 174.892 176.094 -0.044 0.000 1.054 25 V CA -0.824 61.391 62.300 -0.141 0.000 0.882 25 V CB 1.764 33.339 31.823 -0.414 0.000 1.002 25 V HN 0.027 nan 8.190 nan 0.000 0.424 26 W N 2.388 123.602 121.300 -0.142 0.000 2.902 26 W HA 0.775 5.488 4.660 0.087 0.000 0.346 26 W C -0.609 175.883 176.519 -0.046 0.000 1.139 26 W CA -0.900 56.418 57.345 -0.045 0.000 1.139 26 W CB 1.754 31.250 29.460 0.060 0.000 1.439 26 W HN 0.288 nan 8.180 nan 0.000 0.558 27 V N 2.135 122.172 119.914 0.205 0.000 2.394 27 V HA 0.263 4.435 4.120 0.087 0.000 0.282 27 V C -0.265 175.934 176.094 0.174 0.000 1.031 27 V CA -0.788 61.563 62.300 0.085 0.000 0.881 27 V CB 0.483 32.314 31.823 0.013 0.000 0.982 27 V HN 0.576 nan 8.190 nan 0.000 0.451 28 H N 1.502 120.621 119.070 0.081 0.000 2.463 28 H HA 0.827 5.436 4.556 0.089 0.000 0.332 28 H C -0.635 174.721 175.328 0.046 0.000 1.127 28 H CA -0.661 55.431 56.048 0.073 0.000 1.238 28 H CB 1.609 31.397 29.762 0.043 0.000 1.478 28 H HN 0.484 nan 8.280 nan 0.000 0.499 29 T N 3.382 118.056 114.554 0.200 0.000 2.991 29 T HA 0.334 4.736 4.350 0.087 0.000 0.303 29 T C -0.973 173.859 174.700 0.221 0.000 1.015 29 T CA -0.868 61.324 62.100 0.152 0.000 1.007 29 T CB 1.312 70.248 68.868 0.114 0.000 1.034 29 T HN 0.689 nan 8.240 nan 0.000 0.446 30 E N 1.971 122.342 120.200 0.284 0.000 2.238 30 E HA 0.595 4.997 4.350 0.087 0.000 0.267 30 E C -0.673 176.183 176.600 0.426 0.000 0.887 30 E CA -0.734 55.862 56.400 0.328 0.000 0.769 30 E CB 1.442 31.376 29.700 0.390 0.000 1.187 30 E HN 0.459 nan 8.360 nan 0.000 0.416 31 L N 1.667 123.026 121.223 0.227 0.000 2.349 31 L HA 0.634 5.026 4.340 0.087 0.000 0.275 31 L C 0.883 177.651 176.870 -0.169 0.000 1.115 31 L CA -0.359 54.539 54.840 0.097 0.000 0.820 31 L CB 0.750 42.825 42.059 0.026 0.000 1.135 31 L HN 0.574 nan 8.230 nan 0.000 0.445 40 P HA 0.545 nan 4.420 nan 0.000 0.276 40 P C -0.396 177.296 177.300 0.653 0.000 1.244 40 P CA 0.064 63.431 63.100 0.445 0.000 0.801 40 P CB 1.986 33.844 31.700 0.263 0.000 1.006 41 S N 1.535 117.488 115.700 0.422 0.000 2.557 41 S HA 0.458 4.980 4.470 0.087 0.000 0.291 41 S C -0.699 173.821 174.600 -0.133 0.000 1.116 41 S CA -0.750 57.429 58.200 -0.036 0.000 0.992 41 S CB 0.287 63.229 63.200 -0.429 0.000 1.028 41 S HN 0.310 nan 8.310 nan 0.000 0.484 42 N N 1.811 120.349 118.700 -0.270 0.000 2.459 42 N HA 0.819 5.611 4.740 0.087 0.000 0.288 42 N C 0.100 175.327 175.510 -0.472 0.000 1.186 42 N CA -0.439 52.435 53.050 -0.293 0.000 0.917 42 N CB 1.675 40.046 38.487 -0.193 0.000 1.219 42 N HN 0.849 nan 8.380 nan 0.000 0.525 43 G N -0.749 107.600 108.800 -0.753 0.000 2.606 43 G HA2 0.551 4.563 3.960 0.087 0.000 0.300 43 G HA3 0.551 4.563 3.960 0.087 0.000 0.300 43 G C -1.704 172.852 174.900 -0.573 0.000 1.360 43 G CA -0.563 44.094 45.100 -0.737 0.000 0.783 43 G HN 0.312 nan 8.290 nan 0.000 0.484 44 L N -0.119 120.982 121.223 -0.204 0.000 2.333 44 L HA 0.709 5.102 4.340 0.087 0.000 0.269 44 L C -0.556 176.398 176.870 0.140 0.000 1.010 44 L CA -1.191 53.637 54.840 -0.020 0.000 0.818 44 L CB 2.224 44.254 42.059 -0.049 0.000 1.306 44 L HN 0.263 nan 8.230 nan 0.000 0.430 45 V N 3.627 123.607 119.914 0.111 0.000 2.409 45 V HA 0.408 4.581 4.120 0.087 0.000 0.291 45 V C -0.163 175.858 176.094 -0.121 0.000 1.020 45 V CA -0.477 61.811 62.300 -0.021 0.000 0.848 45 V CB 1.769 33.548 31.823 -0.074 0.000 0.990 45 V HN 0.471 nan 8.190 nan 0.000 0.430 46 L N 4.289 125.398 121.223 -0.189 0.000 2.280 46 L HA 0.523 4.915 4.340 0.087 0.000 0.287 46 L C 0.031 176.745 176.870 -0.260 0.000 1.023 46 L CA -0.389 54.336 54.840 -0.191 0.000 0.819 46 L CB 1.243 43.208 42.059 -0.157 0.000 1.212 46 L HN 0.520 nan 8.230 nan 0.000 0.420 47 N N 2.722 121.257 118.700 -0.274 0.000 2.437 47 N HA 0.197 4.990 4.740 0.087 0.000 0.243 47 N C -0.356 175.088 175.510 -0.109 0.000 1.041 47 N CA -0.083 52.788 53.050 -0.298 0.000 0.940 47 N CB 1.010 39.273 38.487 -0.373 0.000 1.133 47 N HN 0.711 nan 8.380 nan 0.000 0.506 48 T N -0.720 113.790 114.554 -0.073 0.000 2.949 48 T HA 0.306 4.709 4.350 0.087 0.000 0.287 48 T C 1.316 176.030 174.700 0.023 0.000 1.034 48 T CA -0.479 61.628 62.100 0.013 0.000 1.018 48 T CB 0.822 69.730 68.868 0.067 0.000 1.135 48 T HN 0.272 nan 8.240 nan 0.000 0.532 49 S N 0.028 115.756 115.700 0.047 0.000 2.555 49 S HA 0.046 4.569 4.470 0.087 0.000 0.230 49 S C 1.149 175.774 174.600 0.042 0.000 0.978 49 S CA 0.039 58.264 58.200 0.043 0.000 0.934 49 S CB -0.327 62.899 63.200 0.043 0.000 0.766 49 S HN 0.641 nan 8.310 nan 0.000 0.533 50 K N 1.012 121.444 120.400 0.054 0.000 2.374 50 K HA 0.461 4.833 4.320 0.087 0.000 0.202 50 K C 0.877 177.505 176.600 0.047 0.000 1.040 50 K CA 0.538 56.861 56.287 0.060 0.000 1.085 50 K CB 0.732 33.286 32.500 0.090 0.000 0.873 50 K HN 0.499 nan 8.250 nan 0.000 0.539 51 G N 0.538 109.349 108.800 0.018 0.000 2.359 51 G HA2 0.049 4.061 3.960 0.087 0.000 0.314 51 G HA3 0.049 4.061 3.960 0.087 0.000 0.314 51 G C -1.708 173.146 174.900 -0.076 0.000 1.364 51 G CA -1.144 43.946 45.100 -0.017 0.000 0.978 51 G HN -0.012 nan 8.290 nan 0.000 0.615 52 L N 0.118 121.276 121.223 -0.108 0.000 2.305 52 L HA 0.603 4.995 4.340 0.087 0.000 0.281 52 L C 0.221 176.967 176.870 -0.207 0.000 1.085 52 L CA -0.905 53.827 54.840 -0.181 0.000 0.813 52 L CB 1.385 43.342 42.059 -0.171 0.000 1.157 52 L HN 0.355 nan 8.230 nan 0.000 0.436 53 V N 4.501 124.251 119.914 -0.274 0.000 2.495 53 V HA 0.379 4.551 4.120 0.087 0.000 0.298 53 V C -0.215 175.740 176.094 -0.231 0.000 1.031 53 V CA -0.640 61.446 62.300 -0.357 0.000 0.871 53 V CB 2.001 33.410 31.823 -0.690 0.000 0.988 53 V HN 0.352 nan 8.190 nan 0.000 0.432 54 L N 5.253 126.377 121.223 -0.164 0.000 2.295 54 L HA 0.509 4.901 4.340 0.087 0.000 0.285 54 L C 0.006 176.857 176.870 -0.032 0.000 1.035 54 L CA -0.282 54.519 54.840 -0.065 0.000 0.806 54 L CB 1.816 43.839 42.059 -0.061 0.000 1.214 54 L HN 0.417 nan 8.230 nan 0.000 0.426 55 V N 4.177 124.097 119.914 0.009 0.000 2.339 55 V HA 0.329 4.502 4.120 0.087 0.000 0.261 55 V C -0.602 175.518 176.094 0.043 0.000 1.058 55 V CA -0.632 61.676 62.300 0.014 0.000 0.897 55 V CB 0.028 31.848 31.823 -0.005 0.000 1.052 55 V HN 0.808 nan 8.190 nan 0.000 0.480 56 D N 2.707 123.128 120.400 0.035 0.000 10.657 56 D HA -0.132 4.560 4.640 0.087 0.000 0.325 56 D C 0.456 176.802 176.300 0.076 0.000 3.084 56 D CA 1.005 55.005 54.000 0.000 0.000 2.723 56 D CB 0.023 40.759 40.800 -0.107 0.000 1.185 56 D HN 0.725 nan 8.370 nan 0.000 0.923 57 S N 0.766 116.441 115.700 -0.042 0.000 2.713 57 S HA 0.675 5.197 4.470 0.087 0.000 0.213 57 S C 0.590 175.138 174.600 -0.087 0.000 1.176 57 S CA 0.037 58.185 58.200 -0.085 0.000 1.256 57 S CB 1.267 64.409 63.200 -0.097 0.000 0.951 57 S HN 0.557 nan 8.310 nan 0.000 0.506 58 S N -1.538 114.100 115.700 -0.103 0.000 2.810 58 S HA 0.438 4.961 4.470 0.087 0.000 0.315 58 S C 0.089 174.644 174.600 -0.075 0.000 1.138 58 S CA -0.761 57.386 58.200 -0.089 0.000 0.889 58 S CB 0.034 63.264 63.200 0.050 0.000 1.236 58 S HN 0.638 nan 8.310 nan 0.000 0.548 59 W N 1.818 123.097 121.300 -0.034 0.000 2.325 59 W HA -0.000 4.711 4.660 0.085 0.000 0.299 59 W C 0.818 177.341 176.519 0.007 0.000 1.215 59 W CA 1.298 58.637 57.345 -0.010 0.000 1.244 59 W CB -0.317 29.158 29.460 0.024 0.000 1.140 59 W HN 0.758 nan 8.180 nan 0.000 0.523 60 D N -3.802 116.744 120.400 0.242 0.000 2.759 60 D HA 0.038 4.730 4.640 0.087 0.000 0.321 60 D C 0.489 176.851 176.300 0.103 0.000 1.267 60 D CA -0.575 53.523 54.000 0.162 0.000 0.933 60 D CB 0.160 41.057 40.800 0.163 0.000 1.431 60 D HN -0.307 nan 8.370 nan 0.000 0.504 61 D N -0.324 120.128 120.400 0.087 0.000 2.117 61 D HA -0.157 4.535 4.640 0.087 0.000 0.197 61 D C 1.537 177.863 176.300 0.044 0.000 0.987 61 D CA 1.170 55.204 54.000 0.057 0.000 0.829 61 D CB 0.178 41.011 40.800 0.055 0.000 0.961 61 D HN 0.426 nan 8.370 nan 0.000 0.460 62 K N 0.465 120.895 120.400 0.051 0.000 2.032 62 K HA -0.107 4.266 4.320 0.087 0.000 0.209 62 K C 2.288 178.910 176.600 0.036 0.000 1.048 62 K CA 0.828 57.136 56.287 0.036 0.000 0.927 62 K CB -0.084 32.435 32.500 0.032 0.000 0.712 62 K HN 0.102 nan 8.250 nan 0.000 0.441 63 L N -0.047 121.212 121.223 0.061 0.000 2.270 63 L HA -0.067 4.325 4.340 0.087 0.000 0.210 63 L C 2.258 179.149 176.870 0.036 0.000 1.104 63 L CA 0.705 55.587 54.840 0.069 0.000 0.804 63 L CB -0.125 42.021 42.059 0.146 0.000 0.937 63 L HN 0.219 nan 8.230 nan 0.000 0.450 64 T N -0.271 114.299 114.554 0.026 0.000 2.737 64 T HA -0.171 4.231 4.350 0.087 0.000 0.265 64 T C 1.899 176.579 174.700 -0.034 0.000 1.038 64 T CA 1.208 63.295 62.100 -0.021 0.000 1.144 64 T CB -0.013 68.846 68.868 -0.016 0.000 0.866 64 T HN 0.244 nan 8.240 nan 0.000 0.434 65 K N 0.972 121.364 120.400 -0.013 0.000 2.032 65 K HA -0.145 4.228 4.320 0.087 0.000 0.209 65 K C 2.423 179.008 176.600 -0.024 0.000 1.048 65 K CA 1.533 57.809 56.287 -0.018 0.000 0.927 65 K CB -0.157 32.339 32.500 -0.006 0.000 0.712 65 K HN 0.469 nan 8.250 nan 0.000 0.441 66 E N 0.797 120.988 120.200 -0.015 0.000 2.077 66 E HA -0.215 4.187 4.350 0.087 0.000 0.193 66 E C 2.049 178.628 176.600 -0.034 0.000 0.989 66 E CA 0.951 57.341 56.400 -0.017 0.000 0.800 66 E CB -0.138 29.561 29.700 -0.001 0.000 0.746 66 E HN 0.113 nan 8.360 nan 0.000 0.452 67 L N 1.273 122.465 121.223 -0.051 0.000 1.989 67 L HA -0.214 4.178 4.340 0.087 0.000 0.211 67 L C 2.139 178.946 176.870 -0.104 0.000 1.071 67 L CA 1.667 56.447 54.840 -0.100 0.000 0.749 67 L CB -0.350 41.599 42.059 -0.184 0.000 0.890 67 L HN 0.115 nan 8.230 nan 0.000 0.431 68 I N -0.487 120.027 120.570 -0.094 0.000 2.151 68 I HA -0.337 3.886 4.170 0.087 0.000 0.243 68 I C 2.431 178.516 176.117 -0.053 0.000 1.080 68 I CA 1.796 63.050 61.300 -0.076 0.000 1.339 68 I CB -0.419 37.544 38.000 -0.062 0.000 1.039 68 I HN 0.387 nan 8.210 nan 0.000 0.409 69 E N 0.328 120.500 120.200 -0.047 0.000 2.047 69 E HA -0.263 4.139 4.350 0.087 0.000 0.191 69 E C 2.213 178.784 176.600 -0.049 0.000 0.987 69 E CA 1.417 57.793 56.400 -0.041 0.000 0.799 69 E CB -0.197 29.483 29.700 -0.033 0.000 0.752 69 E HN 0.468 nan 8.360 nan 0.000 0.449 70 M N 1.283 120.851 119.600 -0.055 0.000 2.108 70 M HA -0.174 4.358 4.480 0.087 0.000 0.261 70 M C 2.340 178.586 176.300 -0.090 0.000 1.066 70 M CA 1.795 57.052 55.300 -0.072 0.000 1.107 70 M CB -0.038 32.525 32.600 -0.062 0.000 1.356 70 M HN 0.161 nan 8.290 nan 0.000 0.406 71 V N -2.420 117.468 119.914 -0.044 0.000 2.649 71 V HA -0.076 4.096 4.120 0.087 0.000 0.248 71 V C 1.692 177.839 176.094 0.089 0.000 1.054 71 V CA 1.601 63.936 62.300 0.058 0.000 1.073 71 V CB -1.074 30.826 31.823 0.128 0.000 0.699 71 V HN 0.519 nan 8.190 nan 0.000 0.463 72 E N 0.866 121.074 120.200 0.012 0.000 2.077 72 E HA -0.230 4.172 4.350 0.087 0.000 0.193 72 E C 2.203 178.789 176.600 -0.023 0.000 0.989 72 E CA 1.683 58.087 56.400 0.007 0.000 0.800 72 E CB -0.164 29.528 29.700 -0.014 0.000 0.746 72 E HN 0.688 nan 8.360 nan 0.000 0.452 73 K N 1.370 121.733 120.400 -0.061 0.000 2.026 73 K HA -0.191 4.181 4.320 0.087 0.000 0.208 73 K C 2.206 178.714 176.600 -0.153 0.000 1.048 73 K CA 1.365 57.598 56.287 -0.089 0.000 0.929 73 K CB 0.038 32.486 32.500 -0.087 0.000 0.713 73 K HN -0.125 nan 8.250 nan 0.000 0.439 74 K N -0.474 119.767 120.400 -0.265 0.000 2.026 74 K HA -0.130 4.242 4.320 0.087 0.000 0.208 74 K C 1.575 177.828 176.600 -0.577 0.000 1.048 74 K CA 1.577 57.553 56.287 -0.519 0.000 0.929 74 K CB -0.036 31.946 32.500 -0.864 0.000 0.713 74 K HN 0.109 nan 8.250 nan 0.000 0.439 75 F N 0.906 120.754 119.950 -0.171 0.000 2.749 75 F HA 0.167 4.746 4.527 0.087 0.000 0.300 75 F C 0.286 176.033 175.800 -0.088 0.000 1.103 75 F CA -0.015 57.897 58.000 -0.147 0.000 1.342 75 F CB 0.394 39.284 39.000 -0.183 0.000 1.098 75 F HN 0.025 nan 8.300 nan 0.000 0.586 76 Q N 1.127 120.951 119.800 0.040 0.000 2.470 76 Q HA -0.211 4.181 4.340 0.087 0.000 0.294 76 Q C -0.672 175.351 176.000 0.039 0.000 1.356 76 Q CA 0.854 56.670 55.803 0.021 0.000 0.805 76 Q CB -1.694 27.047 28.738 0.006 0.000 1.157 76 Q HN 0.494 nan 8.270 nan 0.000 0.431 77 K N -0.297 120.130 120.400 0.045 0.000 2.555 77 K HA 0.573 4.945 4.320 0.087 0.000 0.279 77 K C -0.416 176.191 176.600 0.013 0.000 0.986 77 K CA -1.152 55.152 56.287 0.028 0.000 0.880 77 K CB 1.372 33.887 32.500 0.025 0.000 1.474 77 K HN -0.150 nan 8.250 nan 0.000 0.433 78 R N 0.760 121.259 120.500 -0.001 0.000 2.457 78 R HA 0.337 4.730 4.340 0.087 0.000 0.284 78 R C -0.315 175.967 176.300 -0.030 0.000 1.024 78 R CA -0.938 55.155 56.100 -0.012 0.000 1.025 78 R CB 0.676 30.972 30.300 -0.007 0.000 1.063 78 R HN 0.344 nan 8.270 nan 0.000 0.493 79 V N 2.700 122.589 119.914 -0.043 0.000 2.521 79 V HA 0.012 4.184 4.120 0.087 0.000 0.286 79 V C 1.571 177.635 176.094 -0.049 0.000 1.034 79 V CA 0.653 62.914 62.300 -0.067 0.000 1.045 79 V CB 0.721 32.499 31.823 -0.075 0.000 0.974 79 V HN 0.989 nan 8.190 nan 0.000 0.480 80 T N 0.101 114.622 114.554 -0.054 0.000 3.000 80 T HA 0.243 4.646 4.350 0.087 0.000 0.248 80 T C 0.140 174.838 174.700 -0.003 0.000 1.034 80 T CA -0.006 62.086 62.100 -0.014 0.000 1.060 80 T CB 0.262 69.143 68.868 0.023 0.000 0.983 80 T HN 0.620 nan 8.240 nan 0.000 0.482 81 D N -0.202 120.167 120.400 -0.051 0.000 2.859 81 D HA 0.652 5.345 4.640 0.087 0.000 0.223 81 D C -1.651 174.617 176.300 -0.054 0.000 1.218 81 D CA -0.506 53.490 54.000 -0.007 0.000 0.850 81 D CB 2.882 43.656 40.800 -0.044 0.000 1.656 81 D HN 0.070 nan 8.370 nan 0.000 0.484 82 V N 1.899 121.835 119.914 0.036 0.000 2.789 82 V HA 0.495 4.667 4.120 0.087 0.000 0.311 82 V C -0.552 175.620 176.094 0.130 0.000 1.073 82 V CA -0.737 61.575 62.300 0.019 0.000 0.921 82 V CB 1.965 33.775 31.823 -0.021 0.000 1.009 82 V HN 0.492 nan 8.190 nan 0.000 0.426 83 I N 5.084 125.704 120.570 0.085 0.000 2.339 83 I HA 0.413 4.635 4.170 0.087 0.000 0.290 83 I C -0.656 175.504 176.117 0.071 0.000 0.994 83 I CA -0.445 60.924 61.300 0.115 0.000 1.191 83 I CB 1.329 39.383 38.000 0.088 0.000 1.343 83 I HN 0.332 nan 8.210 nan 0.000 0.458 84 I N 5.833 126.444 120.570 0.068 0.000 2.304 84 I HA 0.128 4.351 4.170 0.087 0.000 0.291 84 I C 1.429 177.577 176.117 0.050 0.000 1.018 84 I CA -0.138 61.184 61.300 0.037 0.000 1.260 84 I CB 1.191 39.190 38.000 -0.001 0.000 1.390 84 I HN 0.641 nan 8.210 nan 0.000 0.475 85 T N 2.097 116.697 114.554 0.077 0.000 3.081 85 T HA 0.084 4.486 4.350 0.087 0.000 0.255 85 T C 0.544 175.294 174.700 0.083 0.000 1.113 85 T CA 0.574 62.728 62.100 0.091 0.000 1.082 85 T CB -0.066 68.881 68.868 0.132 0.000 0.939 85 T HN 0.767 nan 8.240 nan 0.000 0.506 86 H N -2.430 116.571 119.070 -0.114 0.000 2.950 86 H HA 0.596 5.206 4.556 0.089 0.000 0.307 86 H C -0.032 175.212 175.328 -0.140 0.000 1.403 86 H CA -0.438 55.500 56.048 -0.183 0.000 1.145 86 H CB 1.148 30.749 29.762 -0.269 0.000 1.844 86 H HN -0.014 nan 8.280 nan 0.000 0.515 87 A N 0.315 123.076 122.820 -0.097 0.000 2.278 87 A HA 0.070 4.443 4.320 0.087 0.000 0.212 87 A C 0.383 177.925 177.584 -0.070 0.000 1.213 87 A CA -0.139 51.834 52.037 -0.107 0.000 0.840 87 A CB -1.249 17.717 19.000 -0.057 0.000 0.866 87 A HN 0.658 nan 8.150 nan 0.000 0.489 88 H N -1.553 117.502 119.070 -0.025 0.000 2.948 88 H HA 0.199 4.806 4.556 0.085 0.000 0.351 88 H C 1.771 177.064 175.328 -0.058 0.000 1.079 88 H CA -0.098 55.976 56.048 0.043 0.000 1.407 88 H CB 0.905 30.796 29.762 0.215 0.000 1.373 88 H HN 0.343 nan 8.280 nan 0.000 0.605 89 A N 2.725 125.638 122.820 0.155 0.000 1.940 89 A HA -0.304 4.069 4.320 0.087 0.000 0.221 89 A C 1.808 179.426 177.584 0.057 0.000 1.190 89 A CA 2.186 54.256 52.037 0.055 0.000 0.647 89 A CB -0.510 18.633 19.000 0.238 0.000 0.821 89 A HN 0.925 nan 8.150 nan 0.000 0.457 90 D N -2.366 118.120 120.400 0.144 0.000 2.363 90 D HA -0.075 4.617 4.640 0.087 0.000 0.226 90 D C 1.271 177.413 176.300 -0.263 0.000 1.020 90 D CA 1.039 55.057 54.000 0.030 0.000 0.892 90 D CB -0.573 40.226 40.800 -0.002 0.000 0.900 90 D HN 0.724 nan 8.370 nan 0.000 0.531 91 H N -1.049 117.867 119.070 -0.257 0.000 2.594 91 H HA 0.215 4.823 4.556 0.086 0.000 0.274 91 H C 1.071 176.242 175.328 -0.262 0.000 0.982 91 H CA -0.090 55.762 56.048 -0.326 0.000 1.228 91 H CB 0.770 30.212 29.762 -0.534 0.000 1.447 91 H HN 0.065 nan 8.280 nan 0.000 0.485 92 I N 1.365 121.809 120.570 -0.210 0.000 3.603 92 I HA 0.084 4.306 4.170 0.087 0.000 0.297 92 I C 2.296 178.230 176.117 -0.305 0.000 1.269 92 I CA 0.464 61.574 61.300 -0.318 0.000 1.361 92 I CB -0.292 37.394 38.000 -0.523 0.000 1.063 92 I HN 0.143 nan 8.210 nan 0.000 0.448 93 G N 0.223 108.899 108.800 -0.207 0.000 2.450 93 G HA2 -0.218 3.794 3.960 0.087 0.000 0.220 93 G HA3 -0.218 3.794 3.960 0.087 0.000 0.220 93 G C 1.538 176.481 174.900 0.072 0.000 1.130 93 G CA 0.578 45.684 45.100 0.010 0.000 0.760 93 G HN 0.515 nan 8.290 nan 0.000 0.557 94 G N 0.132 108.939 108.800 0.011 0.000 3.262 94 G HA2 0.190 4.203 3.960 0.087 0.000 0.228 94 G HA3 0.190 4.203 3.960 0.087 0.000 0.228 94 G C 1.310 176.219 174.900 0.015 0.000 1.197 94 G CA 0.079 45.191 45.100 0.021 0.000 0.819 94 G HN 0.320 nan 8.290 nan 0.000 0.531 95 I N 0.728 121.313 120.570 0.024 0.000 2.264 95 I HA -0.079 4.144 4.170 0.087 0.000 0.248 95 I C 2.485 178.625 176.117 0.038 0.000 1.111 95 I CA 1.444 62.758 61.300 0.023 0.000 1.382 95 I CB -0.019 38.003 38.000 0.037 0.000 1.060 95 I HN 0.206 nan 8.210 nan 0.000 0.418 96 K N -0.553 119.886 120.400 0.064 0.000 2.057 96 K HA -0.155 4.218 4.320 0.087 0.000 0.206 96 K C 1.952 178.567 176.600 0.025 0.000 1.050 96 K CA 1.978 58.295 56.287 0.050 0.000 0.935 96 K CB -0.294 32.245 32.500 0.064 0.000 0.715 96 K HN 0.339 nan 8.250 nan 0.000 0.439 97 T N 1.813 116.380 114.554 0.021 0.000 2.708 97 T HA -0.115 4.288 4.350 0.087 0.000 0.266 97 T C 1.715 176.412 174.700 -0.006 0.000 1.037 97 T CA 1.618 63.721 62.100 0.006 0.000 1.146 97 T CB -0.188 68.682 68.868 0.002 0.000 0.865 97 T HN 0.154 nan 8.240 nan 0.000 0.435 98 L N 0.534 121.751 121.223 -0.011 0.000 1.994 98 L HA -0.084 4.309 4.340 0.087 0.000 0.208 98 L C 2.674 179.531 176.870 -0.021 0.000 1.071 98 L CA 1.472 56.297 54.840 -0.024 0.000 0.745 98 L CB -0.655 41.383 42.059 -0.034 0.000 0.892 98 L HN 0.173 nan 8.230 nan 0.000 0.431 99 K N 0.437 120.829 120.400 -0.013 0.000 2.103 99 K HA -0.218 4.155 4.320 0.087 0.000 0.207 99 K C 2.009 178.604 176.600 -0.008 0.000 1.048 99 K CA 1.811 58.091 56.287 -0.012 0.000 0.930 99 K CB -0.185 32.313 32.500 -0.003 0.000 0.716 99 K HN 0.536 nan 8.250 nan 0.000 0.444 100 E N 1.010 121.208 120.200 -0.003 0.000 2.285 100 E HA -0.144 4.258 4.350 0.087 0.000 0.194 100 E C 1.515 178.111 176.600 -0.006 0.000 0.997 100 E CA 0.672 57.070 56.400 -0.002 0.000 0.845 100 E CB 0.060 29.761 29.700 0.001 0.000 0.782 100 E HN 0.205 nan 8.360 nan 0.000 0.491 101 R N -0.032 120.462 120.500 -0.010 0.000 2.317 101 R HA 0.140 4.532 4.340 0.087 0.000 0.208 101 R C 0.810 177.102 176.300 -0.012 0.000 0.914 101 R CA 0.448 56.541 56.100 -0.011 0.000 1.060 101 R CB 0.625 30.916 30.300 -0.016 0.000 1.015 101 R HN 0.349 nan 8.270 nan 0.000 0.498 102 G N 1.953 110.745 108.800 -0.014 0.000 2.176 102 G HA2 -0.268 3.745 3.960 0.087 0.000 0.252 102 G HA3 -0.268 3.745 3.960 0.087 0.000 0.252 102 G C 0.066 174.955 174.900 -0.019 0.000 1.024 102 G CA -0.154 44.938 45.100 -0.014 0.000 0.755 102 G HN 0.252 nan 8.290 nan 0.000 0.507 103 I N 0.704 121.257 120.570 -0.028 0.000 2.325 103 I HA 0.212 4.434 4.170 0.087 0.000 0.291 103 I C 0.911 176.991 176.117 -0.061 0.000 1.019 103 I CA -0.439 60.839 61.300 -0.037 0.000 1.302 103 I CB 0.961 38.937 38.000 -0.041 0.000 1.401 103 I HN -0.038 nan 8.210 nan 0.000 0.485 104 K N 5.597 125.950 120.400 -0.078 0.000 2.379 104 K HA 0.397 4.769 4.320 0.087 0.000 0.284 104 K C -0.160 176.266 176.600 -0.291 0.000 1.044 104 K CA -0.240 55.931 56.287 -0.194 0.000 0.974 104 K CB 0.889 33.270 32.500 -0.198 0.000 0.962 104 K HN 0.692 nan 8.250 nan 0.000 0.474 105 A N 5.333 127.980 122.820 -0.287 0.000 2.277 105 A HA 0.243 4.616 4.320 0.087 0.000 0.318 105 A C -0.733 176.725 177.584 -0.210 0.000 1.339 105 A CA -0.793 51.136 52.037 -0.180 0.000 0.875 105 A CB 0.224 19.173 19.000 -0.085 0.000 1.158 105 A HN 0.678 nan 8.150 nan 0.000 0.514 106 H N 1.558 120.645 119.070 0.029 0.000 2.525 106 H HA 0.630 5.238 4.556 0.087 0.000 0.339 106 H C 0.321 175.667 175.328 0.029 0.000 1.109 106 H CA 0.637 56.711 56.048 0.045 0.000 1.352 106 H CB 1.658 31.471 29.762 0.086 0.000 1.461 106 H HN 0.819 nan 8.280 nan 0.000 0.533 107 S N 0.778 116.563 115.700 0.142 0.000 2.611 107 S HA 0.230 4.752 4.470 0.087 0.000 0.268 107 S C -0.201 174.425 174.600 0.043 0.000 1.156 107 S CA -0.850 57.391 58.200 0.068 0.000 0.817 107 S CB 1.119 64.331 63.200 0.020 0.000 1.122 107 S HN 0.699 nan 8.310 nan 0.000 0.466 108 T N -0.589 113.963 114.554 -0.004 0.000 2.813 108 T HA 0.590 4.992 4.350 0.087 0.000 0.297 108 T C 1.769 176.436 174.700 -0.055 0.000 1.036 108 T CA -0.130 61.940 62.100 -0.050 0.000 1.044 108 T CB 0.311 69.091 68.868 -0.146 0.000 0.993 108 T HN 1.548 nan 8.240 nan 0.000 0.535 109 A N 1.022 123.804 122.820 -0.063 0.000 1.917 109 A HA -0.047 4.325 4.320 0.087 0.000 0.219 109 A C 2.159 179.699 177.584 -0.074 0.000 1.182 109 A CA 1.753 53.756 52.037 -0.056 0.000 0.633 109 A CB -1.012 17.955 19.000 -0.054 0.000 0.819 109 A HN 0.832 nan 8.150 nan 0.000 0.448 110 L N -0.569 120.579 121.223 -0.125 0.000 2.056 110 L HA -0.071 4.321 4.340 0.087 0.000 0.207 110 L C 2.474 179.283 176.870 -0.101 0.000 1.078 110 L CA 2.724 57.482 54.840 -0.136 0.000 0.749 110 L CB -1.071 40.850 42.059 -0.230 0.000 0.901 110 L HN 0.353 nan 8.230 nan 0.000 0.433 111 T N -0.107 114.387 114.554 -0.100 0.000 2.720 111 T HA -0.175 4.228 4.350 0.087 0.000 0.268 111 T C 1.882 176.559 174.700 -0.038 0.000 1.037 111 T CA 1.408 63.469 62.100 -0.065 0.000 1.144 111 T CB -0.467 68.370 68.868 -0.053 0.000 0.864 111 T HN 0.529 nan 8.240 nan 0.000 0.444 112 A N 1.205 124.007 122.820 -0.030 0.000 1.873 112 A HA -0.113 4.260 4.320 0.087 0.000 0.215 112 A C 2.190 179.775 177.584 0.003 0.000 1.186 112 A CA 1.945 53.976 52.037 -0.010 0.000 0.616 112 A CB -0.658 18.337 19.000 -0.009 0.000 0.823 112 A HN 0.624 nan 8.150 nan 0.000 0.442 113 E N -0.043 120.150 120.200 -0.010 0.000 2.058 113 E HA -0.202 4.200 4.350 0.087 0.000 0.194 113 E C 1.931 178.539 176.600 0.014 0.000 0.997 113 E CA 1.399 57.797 56.400 -0.003 0.000 0.801 113 E CB -0.266 29.422 29.700 -0.021 0.000 0.746 113 E HN 0.611 nan 8.360 nan 0.000 0.450 114 L N 0.331 121.557 121.223 0.006 0.000 2.046 114 L HA -0.191 4.201 4.340 0.087 0.000 0.208 114 L C 2.709 179.621 176.870 0.069 0.000 1.077 114 L CA 1.137 55.992 54.840 0.026 0.000 0.747 114 L CB -0.546 41.510 42.059 -0.004 0.000 0.896 114 L HN 0.257 nan 8.230 nan 0.000 0.432 115 A N 0.228 123.085 122.820 0.061 0.000 1.858 115 A HA -0.277 4.096 4.320 0.087 0.000 0.216 115 A C 2.394 180.092 177.584 0.190 0.000 1.190 115 A CA 2.128 54.240 52.037 0.126 0.000 0.617 115 A CB -0.527 18.509 19.000 0.059 0.000 0.827 115 A HN 0.348 nan 8.150 nan 0.000 0.443 116 K N -0.032 120.432 120.400 0.107 0.000 2.063 116 K HA -0.209 4.164 4.320 0.087 0.000 0.208 116 K C 2.161 178.803 176.600 0.071 0.000 1.048 116 K CA 1.908 58.244 56.287 0.082 0.000 0.928 116 K CB -0.194 32.333 32.500 0.046 0.000 0.713 116 K HN 0.447 nan 8.250 nan 0.000 0.442 117 K N 0.204 120.644 120.400 0.067 0.000 2.211 117 K HA -0.089 4.284 4.320 0.087 0.000 0.203 117 K C 0.798 177.440 176.600 0.070 0.000 1.050 117 K CA 1.204 57.523 56.287 0.054 0.000 0.945 117 K CB 0.051 32.578 32.500 0.045 0.000 0.732 117 K HN 0.205 nan 8.250 nan 0.000 0.451 118 N N 0.204 118.979 118.700 0.126 0.000 2.314 118 N HA 0.022 4.815 4.740 0.087 0.000 0.200 118 N C 0.479 176.003 175.510 0.024 0.000 1.135 118 N CA 0.922 54.062 53.050 0.149 0.000 0.835 118 N CB 0.976 39.634 38.487 0.284 0.000 0.989 118 N HN 0.459 nan 8.380 nan 0.000 0.478 119 G N 0.382 109.179 108.800 -0.005 0.000 2.136 119 G HA2 -0.289 3.723 3.960 0.087 0.000 0.242 119 G HA3 -0.289 3.723 3.960 0.087 0.000 0.242 119 G C -0.355 174.399 174.900 -0.244 0.000 0.989 119 G CA -0.108 44.918 45.100 -0.124 0.000 0.682 119 G HN 0.341 nan 8.290 nan 0.000 0.522 120 Y N 0.815 121.129 120.300 0.023 0.000 2.307 120 Y HA 0.499 5.102 4.550 0.088 0.000 0.324 120 Y C 1.220 177.127 175.900 0.012 0.000 1.238 120 Y CA -0.593 57.520 58.100 0.020 0.000 1.280 120 Y CB 0.610 39.085 38.460 0.026 0.000 1.248 120 Y HN 0.256 nan 8.280 nan 0.000 0.508 121 E N 1.331 121.639 120.200 0.179 0.000 2.437 121 E HA -0.026 4.376 4.350 0.087 0.000 0.263 121 E C -0.816 175.845 176.600 0.102 0.000 1.030 121 E CA 0.098 56.561 56.400 0.106 0.000 0.934 121 E CB 0.363 30.108 29.700 0.075 0.000 0.943 121 E HN 0.518 nan 8.360 nan 0.000 0.444 122 E N 3.584 123.817 120.200 0.056 0.000 2.227 122 E HA 0.157 4.559 4.350 0.087 0.000 0.282 122 E C -1.994 174.613 176.600 0.011 0.000 1.015 122 E CA -1.892 54.529 56.400 0.036 0.000 0.823 122 E CB 0.915 30.629 29.700 0.024 0.000 1.081 122 E HN 0.321 nan 8.360 nan 0.000 0.396 123 P HA 0.015 nan 4.420 nan 0.000 0.286 123 P C 0.603 177.891 177.300 -0.021 0.000 1.293 123 P CA -0.183 62.904 63.100 -0.021 0.000 0.770 123 P CB 0.906 32.593 31.700 -0.020 0.000 1.206 124 L N -1.595 119.606 121.223 -0.037 0.000 2.291 124 L HA 0.035 4.428 4.340 0.087 0.000 0.214 124 L C 1.712 178.586 176.870 0.007 0.000 1.120 124 L CA 1.266 56.091 54.840 -0.025 0.000 0.799 124 L CB -1.230 40.796 42.059 -0.054 0.000 0.925 124 L HN 0.718 nan 8.230 nan 0.000 0.446 125 G N 0.803 109.612 108.800 0.014 0.000 2.225 125 G HA2 -0.304 3.709 3.960 0.087 0.000 0.267 125 G HA3 -0.304 3.709 3.960 0.087 0.000 0.267 125 G C 0.464 175.380 174.900 0.027 0.000 1.024 125 G CA 0.679 45.785 45.100 0.010 0.000 0.784 125 G HN 0.608 nan 8.290 nan 0.000 0.507 126 D N -0.795 119.643 120.400 0.064 0.000 2.367 126 D HA 0.078 4.771 4.640 0.087 0.000 0.207 126 D C 1.315 177.661 176.300 0.078 0.000 1.034 126 D CA -0.064 53.985 54.000 0.082 0.000 0.861 126 D CB -0.003 40.883 40.800 0.143 0.000 0.943 126 D HN 0.494 nan 8.370 nan 0.000 0.515 127 L N 1.365 122.634 121.223 0.077 0.000 2.349 127 L HA 0.200 4.593 4.340 0.087 0.000 0.275 127 L C 0.917 177.811 176.870 0.039 0.000 1.115 127 L CA -0.557 54.324 54.840 0.068 0.000 0.820 127 L CB 1.033 43.141 42.059 0.083 0.000 1.135 127 L HN -0.145 nan 8.230 nan 0.000 0.445 128 Q N 1.133 120.966 119.800 0.055 0.000 2.514 128 Q HA 0.303 4.695 4.340 0.087 0.000 0.169 128 Q C 1.200 177.252 176.000 0.088 0.000 1.027 128 Q CA -0.450 55.382 55.803 0.048 0.000 0.988 128 Q CB 0.080 28.850 28.738 0.054 0.000 2.123 128 Q HN 0.584 nan 8.270 nan 0.000 0.480 129 T N 0.034 114.660 114.554 0.120 0.000 2.708 129 T HA -0.001 4.401 4.350 0.087 0.000 0.266 129 T C 0.601 175.482 174.700 0.302 0.000 1.037 129 T CA 0.939 63.168 62.100 0.216 0.000 1.146 129 T CB 0.071 69.063 68.868 0.207 0.000 0.865 129 T HN 0.182 nan 8.240 nan 0.000 0.435 130 V N 1.678 121.732 119.914 0.232 0.000 2.483 130 V HA 0.468 4.641 4.120 0.087 0.000 0.297 130 V C -0.485 175.696 176.094 0.145 0.000 1.027 130 V CA -0.669 61.766 62.300 0.226 0.000 0.855 130 V CB 1.896 33.802 31.823 0.138 0.000 0.995 130 V HN 0.189 nan 8.190 nan 0.000 0.424 131 T N 4.173 118.817 114.554 0.149 0.000 2.886 131 T HA 0.466 4.868 4.350 0.087 0.000 0.292 131 T C -0.597 174.155 174.700 0.087 0.000 1.012 131 T CA -0.598 61.559 62.100 0.095 0.000 0.982 131 T CB 1.359 70.275 68.868 0.080 0.000 1.018 131 T HN 0.643 nan 8.240 nan 0.000 0.451 132 N N 2.244 120.969 118.700 0.043 0.000 2.443 132 N HA 0.625 5.417 4.740 0.087 0.000 0.269 132 N C -1.055 174.421 175.510 -0.056 0.000 0.985 132 N CA -0.468 52.594 53.050 0.021 0.000 0.921 132 N CB 1.073 39.577 38.487 0.028 0.000 1.195 132 N HN 0.401 nan 8.380 nan 0.000 0.492 133 L N 1.152 122.313 121.223 -0.103 0.000 2.319 133 L HA 0.623 5.015 4.340 0.087 0.000 0.267 133 L C -0.169 176.483 176.870 -0.365 0.000 1.011 133 L CA -0.935 53.716 54.840 -0.315 0.000 0.818 133 L CB 1.918 43.751 42.059 -0.376 0.000 1.316 133 L HN 0.334 nan 8.230 nan 0.000 0.432 134 K N 1.345 121.379 120.400 -0.610 0.000 2.535 134 K HA 0.542 4.914 4.320 0.087 0.000 0.250 134 K C -1.966 174.283 176.600 -0.586 0.000 0.948 134 K CA -0.404 55.639 56.287 -0.407 0.000 0.796 134 K CB 1.353 33.738 32.500 -0.193 0.000 1.216 134 K HN 0.323 nan 8.250 nan 0.000 0.432 135 F N 3.543 123.489 119.950 -0.007 0.000 2.434 135 F HA 0.381 4.960 4.527 0.087 0.000 0.355 135 F C 1.094 176.894 175.800 0.001 0.000 1.115 135 F CA 0.152 58.150 58.000 -0.004 0.000 1.010 135 F CB 1.576 40.569 39.000 -0.011 0.000 1.234 135 F HN 0.907 nan 8.300 nan 0.000 0.439 136 G N 3.550 112.429 108.800 0.132 0.000 2.634 136 G HA2 -0.477 3.535 3.960 0.087 0.000 0.318 136 G HA3 -0.477 3.535 3.960 0.087 0.000 0.318 136 G C 1.180 176.113 174.900 0.056 0.000 1.207 136 G CA 0.907 46.054 45.100 0.079 0.000 0.987 136 G HN 0.684 nan 8.290 nan 0.000 0.547 137 N N 0.341 119.079 118.700 0.063 0.000 2.457 137 N HA 0.177 4.970 4.740 0.087 0.000 0.180 137 N C 1.277 176.823 175.510 0.061 0.000 1.050 137 N CA 1.503 54.582 53.050 0.049 0.000 0.906 137 N CB -0.090 38.427 38.487 0.050 0.000 0.968 137 N HN 0.666 nan 8.380 nan 0.000 0.445 138 M N 1.301 120.968 119.600 0.111 0.000 2.084 138 M HA 0.233 4.766 4.480 0.087 0.000 0.351 138 M C -0.884 175.501 176.300 0.141 0.000 1.240 138 M CA -0.189 55.203 55.300 0.153 0.000 1.083 138 M CB 0.734 33.450 32.600 0.194 0.000 1.593 138 M HN -0.128 nan 8.290 nan 0.000 0.463 139 K N 3.865 124.316 120.400 0.084 0.000 2.172 139 K HA 0.640 5.013 4.320 0.087 0.000 0.276 139 K C -1.315 175.337 176.600 0.086 0.000 1.013 139 K CA -0.684 55.630 56.287 0.046 0.000 0.913 139 K CB 1.352 33.856 32.500 0.008 0.000 1.055 139 K HN 0.522 nan 8.250 nan 0.000 0.461 140 V N 2.423 122.399 119.914 0.103 0.000 2.577 140 V HA 0.234 4.406 4.120 0.087 0.000 0.303 140 V C -0.626 175.555 176.094 0.144 0.000 1.042 140 V CA -0.873 61.514 62.300 0.146 0.000 0.872 140 V CB 1.641 33.622 31.823 0.264 0.000 0.998 140 V HN 0.780 nan 8.190 nan 0.000 0.423 141 E N 2.753 123.076 120.200 0.206 0.000 2.179 141 E HA 0.658 5.061 4.350 0.087 0.000 0.275 141 E C -0.453 176.313 176.600 0.277 0.000 0.945 141 E CA -0.458 56.094 56.400 0.254 0.000 0.792 141 E CB 1.787 31.707 29.700 0.367 0.000 1.125 141 E HN 0.843 nan 8.360 nan 0.000 0.397 142 T N 1.125 115.828 114.554 0.249 0.000 2.859 142 T HA 0.562 4.964 4.350 0.087 0.000 0.281 142 T C -0.774 174.150 174.700 0.373 0.000 1.005 142 T CA -0.754 61.509 62.100 0.270 0.000 1.025 142 T CB 0.933 69.915 68.868 0.189 0.000 0.977 142 T HN 0.325 nan 8.240 nan 0.000 0.458 143 F N 3.389 123.458 119.950 0.197 0.000 2.579 143 F HA 0.469 5.046 4.527 0.084 0.000 0.325 143 F C -1.728 174.183 175.800 0.185 0.000 1.162 143 F CA -2.493 55.617 58.000 0.183 0.000 0.946 143 F CB 1.424 40.557 39.000 0.223 0.000 1.211 143 F HN 0.779 nan 8.300 nan 0.000 0.447 144 Y N 9.709 129.846 120.300 -0.272 0.000 2.556 144 Y HA 0.423 5.027 4.550 0.090 0.000 0.352 144 Y C -1.846 173.472 175.900 -0.970 0.000 1.006 144 Y CA -2.738 55.083 58.100 -0.464 0.000 1.277 144 Y CB 0.843 39.174 38.460 -0.215 0.000 1.136 144 Y HN 0.423 nan 8.280 nan 0.000 0.523 145 P HA 0.259 nan 4.420 nan 0.000 0.255 145 P C 0.191 176.927 177.300 -0.940 0.000 1.248 145 P CA 1.069 63.383 63.100 -1.311 0.000 0.807 145 P CB 0.534 31.772 31.700 -0.770 0.000 1.150 146 G N 0.188 108.115 108.800 -1.454 0.000 2.384 146 G HA2 -0.089 3.923 3.960 0.087 0.000 0.668 146 G HA3 -0.089 3.923 3.960 0.087 0.000 0.668 146 G C -1.324 173.189 174.900 -0.646 0.000 1.280 146 G CA -0.988 43.536 45.100 -0.960 0.000 0.992 146 G HN 0.087 nan 8.290 nan 0.000 0.512 147 K N -0.075 120.107 120.400 -0.364 0.000 2.154 147 K HA 0.641 5.013 4.320 0.087 0.000 0.264 147 K C 0.978 177.431 176.600 -0.246 0.000 1.008 147 K CA 0.218 56.323 56.287 -0.304 0.000 0.937 147 K CB 1.484 33.660 32.500 -0.542 0.000 1.002 147 K HN 1.221 nan 8.250 nan 0.000 0.469 148 G N 0.085 108.678 108.800 -0.345 0.000 3.431 148 G HA2 -0.142 3.870 3.960 0.087 0.000 0.152 148 G HA3 -0.142 3.870 3.960 0.087 0.000 0.152 148 G C 0.587 174.735 174.900 -1.252 0.000 1.206 148 G CA -0.040 44.559 45.100 -0.835 0.000 1.462 148 G HN 0.738 nan 8.290 nan 0.000 0.729 149 H N 1.317 119.286 119.070 -1.834 0.000 2.353 149 H HA 0.178 4.785 4.556 0.085 0.000 0.300 149 H C 1.283 176.236 175.328 -0.624 0.000 1.090 149 H CA 2.694 57.905 56.048 -1.395 0.000 1.327 149 H CB -0.062 29.118 29.762 -0.970 0.000 1.383 149 H HN 0.612 nan 8.280 nan 0.000 0.508 150 T N -3.482 110.670 114.554 -0.669 0.000 2.865 150 T HA 0.195 4.597 4.350 0.087 0.000 0.294 150 T C 0.919 175.518 174.700 -0.168 0.000 1.119 150 T CA -0.507 61.339 62.100 -0.423 0.000 1.007 150 T CB 1.652 70.160 68.868 -0.600 0.000 1.225 150 T HN 0.288 nan 8.240 nan 0.000 0.515 151 E N 0.466 120.658 120.200 -0.015 0.000 2.147 151 E HA -0.240 4.163 4.350 0.087 0.000 0.199 151 E C 1.097 177.639 176.600 -0.097 0.000 1.005 151 E CA 2.076 58.375 56.400 -0.168 0.000 0.810 151 E CB 0.021 29.674 29.700 -0.079 0.000 0.736 151 E HN 0.773 nan 8.360 nan 0.000 0.460 152 D N -0.616 119.724 120.400 -0.100 0.000 2.433 152 D HA -0.075 4.617 4.640 0.087 0.000 0.211 152 D C -0.004 176.298 176.300 0.003 0.000 1.114 152 D CA -0.277 53.659 54.000 -0.107 0.000 0.837 152 D CB -0.812 39.909 40.800 -0.131 0.000 0.984 152 D HN 0.224 nan 8.370 nan 0.000 0.505 153 N N 1.793 120.485 118.700 -0.012 0.000 2.412 153 N HA 0.078 4.871 4.740 0.087 0.000 0.258 153 N C 0.401 175.964 175.510 0.089 0.000 1.236 153 N CA -0.097 52.943 53.050 -0.017 0.000 0.882 153 N CB 0.914 39.276 38.487 -0.209 0.000 1.066 153 N HN 0.289 nan 8.380 nan 0.000 0.465 154 I N -1.593 119.033 120.570 0.094 0.000 2.846 154 I HA 0.645 4.867 4.170 0.087 0.000 0.307 154 I C -0.118 176.056 176.117 0.096 0.000 1.053 154 I CA -1.366 59.998 61.300 0.107 0.000 1.050 154 I CB 1.892 39.974 38.000 0.137 0.000 1.239 154 I HN 0.401 nan 8.210 nan 0.000 0.439 155 V N 2.187 122.179 119.914 0.131 0.000 2.994 155 V HA 0.805 4.977 4.120 0.087 0.000 0.318 155 V C -0.395 175.831 176.094 0.221 0.000 1.085 155 V CA -0.659 61.748 62.300 0.178 0.000 0.998 155 V CB 1.625 33.584 31.823 0.226 0.000 1.063 155 V HN 0.664 nan 8.190 nan 0.000 0.447 156 V N 2.367 122.392 119.914 0.184 0.000 2.656 156 V HA 0.519 4.691 4.120 0.087 0.000 0.307 156 V C -0.968 175.240 176.094 0.190 0.000 1.051 156 V CA -0.387 62.025 62.300 0.187 0.000 0.893 156 V CB 1.952 33.849 31.823 0.124 0.000 0.999 156 V HN 1.081 nan 8.190 nan 0.000 0.426 157 W N 5.999 127.254 121.300 -0.076 0.000 2.739 157 W HA 0.641 5.352 4.660 0.085 0.000 0.331 157 W C -2.013 174.464 176.519 -0.071 0.000 1.049 157 W CA -0.940 56.269 57.345 -0.226 0.000 1.234 157 W CB 1.860 31.027 29.460 -0.487 0.000 1.404 157 W HN 0.438 nan 8.180 nan 0.000 0.477 158 L N 8.915 129.768 121.223 -0.615 0.000 2.335 158 L HA 0.240 4.632 4.340 0.087 0.000 0.268 158 L C -1.282 175.085 176.870 -0.838 0.000 1.037 158 L CA -1.669 52.908 54.840 -0.437 0.000 0.895 158 L CB 1.330 43.285 42.059 -0.174 0.000 1.266 158 L HN 0.243 nan 8.230 nan 0.000 0.439 159 P HA -0.143 nan 4.420 nan 0.000 0.223 159 P C 0.910 178.020 177.300 -0.316 0.000 1.151 159 P CA 1.014 63.813 63.100 -0.502 0.000 0.787 159 P CB 0.404 32.117 31.700 0.021 0.000 0.788 160 Q N -1.892 117.701 119.800 -0.345 0.000 2.472 160 Q HA -0.055 4.337 4.340 0.087 0.000 0.208 160 Q C 0.704 176.261 176.000 -0.739 0.000 0.958 160 Q CA 0.967 56.455 55.803 -0.524 0.000 0.932 160 Q CB -0.226 28.095 28.738 -0.695 0.000 1.007 160 Q HN 0.426 nan 8.270 nan 0.000 0.508 161 Y N -1.283 118.835 120.300 -0.303 0.000 2.499 161 Y HA 0.231 4.833 4.550 0.086 0.000 0.253 161 Y C -0.209 175.486 175.900 -0.342 0.000 1.105 161 Y CA -0.762 57.177 58.100 -0.268 0.000 1.240 161 Y CB 0.289 38.603 38.460 -0.244 0.000 1.289 161 Y HN 0.011 nan 8.280 nan 0.000 0.534 162 N N 1.521 119.942 118.700 -0.466 0.000 2.707 162 N HA -0.219 4.573 4.740 0.087 0.000 0.253 162 N C -0.831 174.308 175.510 -0.619 0.000 0.998 162 N CA 0.273 52.872 53.050 -0.753 0.000 0.751 162 N CB -1.036 37.442 38.487 -0.014 0.000 0.920 162 N HN 0.308 nan 8.380 nan 0.000 0.539 163 I N 1.116 121.263 120.570 -0.705 0.000 2.359 163 I HA 0.303 4.525 4.170 0.087 0.000 0.294 163 I C -0.179 175.804 176.117 -0.224 0.000 0.987 163 I CA -0.765 60.349 61.300 -0.310 0.000 1.225 163 I CB 1.491 39.368 38.000 -0.206 0.000 1.366 163 I HN 0.023 nan 8.210 nan 0.000 0.466 164 L N 8.286 129.549 121.223 0.066 0.000 2.319 164 L HA 0.432 4.824 4.340 0.087 0.000 0.281 164 L C -0.592 176.333 176.870 0.092 0.000 1.005 164 L CA -0.438 54.516 54.840 0.190 0.000 0.828 164 L CB 1.553 43.779 42.059 0.278 0.000 1.227 164 L HN 0.268 nan 8.230 nan 0.000 0.415 165 V N 5.905 125.863 119.914 0.072 0.000 2.387 165 V HA 0.281 4.453 4.120 0.087 0.000 0.260 165 V C 1.367 177.512 176.094 0.085 0.000 1.054 165 V CA 0.405 62.735 62.300 0.050 0.000 0.967 165 V CB 0.404 32.244 31.823 0.027 0.000 1.036 165 V HN 0.960 nan 8.190 nan 0.000 0.481 166 G N 3.169 112.019 108.800 0.082 0.000 2.511 166 G HA2 0.373 4.385 3.960 0.087 0.000 0.217 166 G HA3 0.373 4.385 3.960 0.087 0.000 0.217 166 G C 0.957 175.902 174.900 0.076 0.000 1.133 166 G CA 0.662 45.823 45.100 0.102 0.000 0.792 166 G HN 1.303 nan 8.290 nan 0.000 0.539 167 G N 0.020 108.849 108.800 0.048 0.000 2.575 167 G HA2 -0.279 3.733 3.960 0.087 0.000 0.267 167 G HA3 -0.279 3.733 3.960 0.087 0.000 0.267 167 G C 1.169 176.067 174.900 -0.004 0.000 1.264 167 G CA 0.444 45.568 45.100 0.040 0.000 0.935 167 G HN 0.625 nan 8.290 nan 0.000 0.568 168 S N -0.321 115.329 115.700 -0.084 0.000 2.507 168 S HA -0.018 4.504 4.470 0.087 0.000 0.235 168 S C 2.348 176.828 174.600 -0.199 0.000 0.988 168 S CA 1.317 59.331 58.200 -0.311 0.000 0.944 168 S CB -0.112 62.563 63.200 -0.875 0.000 0.762 168 S HN 0.803 nan 8.310 nan 0.000 0.526 169 L N 1.670 122.842 121.223 -0.085 0.000 2.127 169 L HA -0.011 4.381 4.340 0.087 0.000 0.211 169 L C 0.257 177.387 176.870 0.434 0.000 1.089 169 L CA 1.337 56.235 54.840 0.096 0.000 0.757 169 L CB -0.120 41.953 42.059 0.023 0.000 0.899 169 L HN 0.085 nan 8.230 nan 0.000 0.434 170 V N 0.951 121.016 119.914 0.252 0.000 2.448 170 V HA 0.362 4.534 4.120 0.087 0.000 0.295 170 V C -0.242 175.971 176.094 0.199 0.000 1.025 170 V CA -1.095 61.340 62.300 0.225 0.000 0.859 170 V CB 1.520 33.441 31.823 0.164 0.000 0.988 170 V HN -0.053 nan 8.190 nan 0.000 0.431 171 K N 2.765 123.281 120.400 0.192 0.000 2.156 171 K HA 0.457 4.829 4.320 0.087 0.000 0.271 171 K C 0.413 177.171 176.600 0.263 0.000 0.995 171 K CA -0.155 56.254 56.287 0.202 0.000 0.890 171 K CB 1.888 34.446 32.500 0.096 0.000 1.073 171 K HN 0.856 nan 8.250 nan 0.000 0.454 172 S N 0.410 116.239 115.700 0.216 0.000 2.584 172 S HA -0.051 4.472 4.470 0.087 0.000 0.270 172 S C 1.525 176.184 174.600 0.100 0.000 1.346 172 S CA 0.331 58.619 58.200 0.147 0.000 1.018 172 S CB 0.943 64.212 63.200 0.115 0.000 0.899 172 S HN 0.682 nan 8.310 nan 0.000 0.542 173 T N 1.187 115.678 114.554 -0.105 0.000 2.822 173 T HA -0.150 4.253 4.350 0.087 0.000 0.270 173 T C 1.837 176.406 174.700 -0.218 0.000 1.064 173 T CA 2.077 63.935 62.100 -0.404 0.000 1.131 173 T CB -0.899 67.796 68.868 -0.289 0.000 0.858 173 T HN 0.601 nan 8.240 nan 0.000 0.483 174 S N 0.722 116.404 115.700 -0.030 0.000 2.402 174 S HA 0.342 4.864 4.470 0.087 0.000 0.229 174 S C 1.152 175.813 174.600 0.103 0.000 1.021 174 S CA 0.518 58.741 58.200 0.037 0.000 0.974 174 S CB -0.595 62.636 63.200 0.052 0.000 0.800 174 S HN 0.851 nan 8.310 nan 0.000 0.484 175 A N 1.519 124.447 122.820 0.179 0.000 2.484 175 A HA 0.232 4.604 4.320 0.087 0.000 0.268 175 A C 0.878 178.604 177.584 0.237 0.000 1.114 175 A CA 0.025 52.178 52.037 0.193 0.000 0.780 175 A CB 0.201 19.315 19.000 0.190 0.000 1.061 175 A HN 0.109 nan 8.150 nan 0.000 0.505 176 K N 1.310 121.782 120.400 0.121 0.000 2.355 176 K HA 0.125 4.497 4.320 0.087 0.000 0.198 176 K C -0.064 176.550 176.600 0.022 0.000 1.039 176 K CA 0.549 56.891 56.287 0.092 0.000 1.075 176 K CB 0.363 32.901 32.500 0.064 0.000 0.870 176 K HN 0.961 nan 8.250 nan 0.000 0.540 177 D N -1.826 118.577 120.400 0.006 0.000 2.759 177 D HA 0.087 4.779 4.640 0.087 0.000 0.321 177 D C 0.642 176.923 176.300 -0.032 0.000 1.267 177 D CA -0.666 53.316 54.000 -0.031 0.000 0.933 177 D CB 0.418 41.215 40.800 -0.005 0.000 1.431 177 D HN -0.167 nan 8.370 nan 0.000 0.504 178 L N -0.034 121.170 121.223 -0.032 0.000 2.554 178 L HA 0.336 4.728 4.340 0.087 0.000 0.226 178 L C 1.665 178.651 176.870 0.193 0.000 1.137 178 L CA 0.893 55.739 54.840 0.010 0.000 0.863 178 L CB -0.971 41.059 42.059 -0.049 0.000 0.985 178 L HN 0.846 nan 8.230 nan 0.000 0.451 179 G N 0.769 109.652 108.800 0.139 0.000 2.525 179 G HA2 -0.359 3.653 3.960 0.087 0.000 0.248 179 G HA3 -0.359 3.653 3.960 0.087 0.000 0.248 179 G C -0.102 174.906 174.900 0.179 0.000 1.238 179 G CA -0.018 45.176 45.100 0.158 0.000 0.926 179 G HN 0.364 nan 8.290 nan 0.000 0.574 180 N N 0.728 119.554 118.700 0.210 0.000 2.427 180 N HA 0.297 5.089 4.740 0.087 0.000 0.269 180 N C 1.297 176.910 175.510 0.172 0.000 1.235 180 N CA 0.795 53.943 53.050 0.163 0.000 0.934 180 N CB 1.057 39.625 38.487 0.135 0.000 1.121 180 N HN 1.526 nan 8.380 nan 0.000 0.480 181 V N 1.561 121.546 119.914 0.118 0.000 3.483 181 V HA 0.398 4.571 4.120 0.087 0.000 0.301 181 V C 1.686 177.777 176.094 -0.003 0.000 1.389 181 V CA 0.481 62.838 62.300 0.095 0.000 1.101 181 V CB -0.571 31.330 31.823 0.130 0.000 0.971 181 V HN 0.539 nan 8.190 nan 0.000 0.434 182 A N 1.053 123.870 122.820 -0.005 0.000 1.940 182 A HA -0.175 4.197 4.320 0.087 0.000 0.219 182 A C 1.626 179.169 177.584 -0.069 0.000 1.176 182 A CA 2.222 54.244 52.037 -0.026 0.000 0.631 182 A CB -0.441 18.558 19.000 -0.002 0.000 0.814 182 A HN 0.598 nan 8.150 nan 0.000 0.446 183 D N -0.715 119.642 120.400 -0.072 0.000 2.463 183 D HA 0.456 5.148 4.640 0.087 0.000 0.224 183 D C 0.304 176.434 176.300 -0.285 0.000 1.174 183 D CA 0.582 54.504 54.000 -0.131 0.000 0.829 183 D CB 0.224 41.029 40.800 0.007 0.000 0.993 183 D HN 0.426 nan 8.370 nan 0.000 0.497 184 A N 0.149 122.781 122.820 -0.314 0.000 2.269 184 A HA 0.571 4.943 4.320 0.087 0.000 0.319 184 A C -1.047 176.250 177.584 -0.478 0.000 1.110 184 A CA -0.473 51.395 52.037 -0.281 0.000 0.847 184 A CB 0.705 19.683 19.000 -0.037 0.000 1.161 184 A HN 0.074 nan 8.150 nan 0.000 0.497 185 Y N 1.339 121.619 120.300 -0.034 0.000 2.805 185 Y HA 0.323 4.923 4.550 0.084 0.000 0.339 185 Y C 1.235 177.233 175.900 0.163 0.000 1.012 185 Y CA -0.487 57.633 58.100 0.033 0.000 1.262 185 Y CB 1.305 39.750 38.460 -0.024 0.000 1.100 185 Y HN 0.489 nan 8.280 nan 0.000 0.559 186 V N -1.296 118.765 119.914 0.244 0.000 3.041 186 V HA -0.121 4.052 4.120 0.087 0.000 0.260 186 V C 1.607 177.822 176.094 0.202 0.000 1.105 186 V CA 1.886 64.364 62.300 0.297 0.000 1.125 186 V CB -0.020 31.909 31.823 0.175 0.000 0.730 186 V HN 0.584 nan 8.190 nan 0.000 0.479 187 N N 1.589 120.388 118.700 0.165 0.000 2.171 187 N HA -0.095 4.697 4.740 0.087 0.000 0.184 187 N C 1.846 177.439 175.510 0.139 0.000 1.021 187 N CA 1.901 55.024 53.050 0.122 0.000 0.854 187 N CB -0.225 38.317 38.487 0.092 0.000 0.994 187 N HN 0.717 nan 8.380 nan 0.000 0.426 188 E N -1.299 119.008 120.200 0.178 0.000 2.358 188 E HA -0.129 4.273 4.350 0.087 0.000 0.195 188 E C 1.183 177.887 176.600 0.173 0.000 1.010 188 E CA -0.012 56.461 56.400 0.121 0.000 0.856 188 E CB -0.118 29.615 29.700 0.056 0.000 0.795 188 E HN 0.455 nan 8.360 nan 0.000 0.504 189 W N 2.422 123.736 121.300 0.023 0.000 2.338 189 W HA -0.137 4.603 4.660 0.133 0.000 0.304 189 W C 2.056 178.567 176.519 -0.013 0.000 1.212 189 W CA 1.371 58.721 57.345 0.008 0.000 1.264 189 W CB -0.493 28.986 29.460 0.032 0.000 1.142 189 W HN -0.038 nan 8.180 nan 0.000 0.512 190 S N -0.061 115.760 115.700 0.201 0.000 2.353 190 S HA -0.213 4.309 4.470 0.087 0.000 0.222 190 S C 1.787 176.432 174.600 0.076 0.000 1.035 190 S CA 2.406 60.653 58.200 0.077 0.000 1.025 190 S CB -0.871 62.343 63.200 0.023 0.000 0.902 190 S HN 0.257 nan 8.310 nan 0.000 0.440 191 T N 2.125 116.716 114.554 0.063 0.000 2.665 191 T HA -0.103 4.299 4.350 0.087 0.000 0.268 191 T C 2.147 176.853 174.700 0.011 0.000 1.035 191 T CA 1.679 63.794 62.100 0.025 0.000 1.151 191 T CB -0.458 68.413 68.868 0.006 0.000 0.862 191 T HN 0.354 nan 8.240 nan 0.000 0.438 192 S N 0.892 116.600 115.700 0.014 0.000 2.368 192 S HA -0.008 4.515 4.470 0.087 0.000 0.224 192 S C 2.056 176.675 174.600 0.032 0.000 1.029 192 S CA 0.594 58.765 58.200 -0.049 0.000 0.988 192 S CB -0.315 62.817 63.200 -0.113 0.000 0.838 192 S HN 0.298 nan 8.310 nan 0.000 0.462 193 I N 2.271 122.921 120.570 0.132 0.000 2.127 193 I HA -0.147 4.076 4.170 0.087 0.000 0.241 193 I C 2.487 178.654 176.117 0.084 0.000 1.075 193 I CA 1.414 62.794 61.300 0.133 0.000 1.334 193 I CB -1.404 36.680 38.000 0.141 0.000 1.040 193 I HN 0.282 nan 8.210 nan 0.000 0.405 194 E N 0.780 121.013 120.200 0.055 0.000 2.114 194 E HA -0.251 4.151 4.350 0.087 0.000 0.199 194 E C 1.882 178.499 176.600 0.027 0.000 1.008 194 E CA 1.417 57.835 56.400 0.031 0.000 0.810 194 E CB -0.723 28.987 29.700 0.016 0.000 0.739 194 E HN 0.647 nan 8.360 nan 0.000 0.456 195 N N 0.064 118.787 118.700 0.039 0.000 2.223 195 N HA -0.114 4.678 4.740 0.087 0.000 0.185 195 N C 1.924 177.520 175.510 0.142 0.000 1.016 195 N CA 0.886 53.983 53.050 0.078 0.000 0.863 195 N CB 0.139 38.677 38.487 0.085 0.000 0.983 195 N HN -0.046 nan 8.380 nan 0.000 0.429 196 V N 1.380 121.393 119.914 0.165 0.000 2.323 196 V HA -0.161 4.011 4.120 0.087 0.000 0.244 196 V C 2.171 178.299 176.094 0.057 0.000 1.041 196 V CA 1.261 63.685 62.300 0.205 0.000 1.025 196 V CB -0.480 31.498 31.823 0.257 0.000 0.656 196 V HN 0.289 nan 8.190 nan 0.000 0.451 197 L N -0.423 120.829 121.223 0.048 0.000 2.079 197 L HA -0.223 4.169 4.340 0.087 0.000 0.210 197 L C 2.579 179.413 176.870 -0.059 0.000 1.081 197 L CA 1.751 56.599 54.840 0.014 0.000 0.752 197 L CB -0.514 41.560 42.059 0.024 0.000 0.896 197 L HN 0.299 nan 8.230 nan 0.000 0.433 198 K N -0.604 119.742 120.400 -0.091 0.000 2.103 198 K HA -0.164 4.209 4.320 0.087 0.000 0.204 198 K C 2.254 178.683 176.600 -0.285 0.000 1.052 198 K CA 0.967 57.168 56.287 -0.144 0.000 0.945 198 K CB -0.075 32.357 32.500 -0.113 0.000 0.722 198 K HN 0.158 nan 8.250 nan 0.000 0.443 199 R N 0.170 120.381 120.500 -0.482 0.000 2.073 199 R HA -0.068 4.324 4.340 0.087 0.000 0.229 199 R C -0.042 175.680 176.300 -0.964 0.000 1.120 199 R CA 1.109 56.674 56.100 -0.892 0.000 0.967 199 R CB 0.227 29.614 30.300 -1.521 0.000 0.862 199 R HN 0.067 nan 8.270 nan 0.000 0.436 200 Y N 0.429 120.460 120.300 -0.450 0.000 2.842 200 Y HA 0.383 4.983 4.550 0.084 0.000 0.334 200 Y C 0.471 176.215 175.900 -0.261 0.000 1.019 200 Y CA -0.978 56.778 58.100 -0.574 0.000 1.258 200 Y CB 1.128 38.971 38.460 -1.028 0.000 1.106 200 Y HN -0.157 nan 8.280 nan 0.000 0.545 201 R N 0.817 121.274 120.500 -0.072 0.000 2.193 201 R HA -0.030 4.362 4.340 0.087 0.000 0.213 201 R C -0.083 176.251 176.300 0.057 0.000 1.055 201 R CA 0.322 56.416 56.100 -0.009 0.000 0.995 201 R CB 0.087 30.371 30.300 -0.026 0.000 0.893 201 R HN 0.438 nan 8.270 nan 0.000 0.459 202 N N 0.797 119.566 118.700 0.114 0.000 2.626 202 N HA 0.235 5.027 4.740 0.087 0.000 0.249 202 N C -1.395 174.293 175.510 0.297 0.000 1.021 202 N CA -0.230 52.920 53.050 0.168 0.000 0.886 202 N CB 0.490 39.068 38.487 0.152 0.000 1.149 202 N HN -0.080 nan 8.380 nan 0.000 0.517 203 I N 2.462 123.182 120.570 0.250 0.000 2.362 203 I HA 0.300 4.523 4.170 0.087 0.000 0.289 203 I C 0.782 177.010 176.117 0.184 0.000 0.994 203 I CA -0.804 60.689 61.300 0.321 0.000 1.158 203 I CB 1.626 39.800 38.000 0.290 0.000 1.315 203 I HN 0.403 nan 8.210 nan 0.000 0.451 204 N N 4.235 123.016 118.700 0.135 0.000 2.207 204 N HA 0.091 4.883 4.740 0.087 0.000 0.182 204 N C 0.276 175.815 175.510 0.049 0.000 1.020 204 N CA 0.629 53.718 53.050 0.065 0.000 0.858 204 N CB 0.346 38.849 38.487 0.028 0.000 0.991 204 N HN 0.706 nan 8.380 nan 0.000 0.427 205 A N 0.161 123.009 122.820 0.047 0.000 2.488 205 A HA 0.542 4.915 4.320 0.087 0.000 0.298 205 A C -1.088 176.530 177.584 0.056 0.000 1.044 205 A CA -0.627 51.428 52.037 0.030 0.000 0.693 205 A CB 1.700 20.691 19.000 -0.015 0.000 1.272 205 A HN -0.058 nan 8.150 nan 0.000 0.402 206 V N 2.390 122.341 119.914 0.062 0.000 2.555 206 V HA 0.774 4.946 4.120 0.087 0.000 0.302 206 V C -0.864 175.255 176.094 0.042 0.000 1.038 206 V CA -0.504 61.839 62.300 0.071 0.000 0.887 206 V CB 1.655 33.544 31.823 0.110 0.000 0.991 206 V HN 0.867 nan 8.190 nan 0.000 0.434 207 V N 8.764 128.697 119.914 0.030 0.000 2.348 207 V HA 0.457 4.629 4.120 0.087 0.000 0.270 207 V C -1.935 174.171 176.094 0.020 0.000 1.037 207 V CA -1.387 60.916 62.300 0.006 0.000 0.872 207 V CB 0.855 32.660 31.823 -0.030 0.000 1.002 207 V HN 0.891 nan 8.190 nan 0.000 0.464 208 P HA 0.210 nan 4.420 nan 0.000 0.276 208 P C 1.055 178.347 177.300 -0.014 0.000 1.261 208 P CA -0.168 62.961 63.100 0.049 0.000 0.800 208 P CB 1.333 33.087 31.700 0.089 0.000 1.066 209 G N -0.373 108.404 108.800 -0.038 0.000 2.432 209 G HA2 -0.094 3.919 3.960 0.087 0.000 0.219 209 G HA3 -0.094 3.919 3.960 0.087 0.000 0.219 209 G C 0.477 175.091 174.900 -0.477 0.000 1.135 209 G CA 0.764 45.737 45.100 -0.212 0.000 0.767 209 G HN 0.613 nan 8.290 nan 0.000 0.550 210 H N -1.035 118.066 119.070 0.051 0.000 2.806 210 H HA 0.521 5.127 4.556 0.084 0.000 0.367 210 H C 0.583 175.954 175.328 0.071 0.000 1.136 210 H CA -0.140 55.952 56.048 0.073 0.000 1.178 210 H CB 1.668 31.497 29.762 0.112 0.000 1.718 210 H HN 0.493 nan 8.280 nan 0.000 0.540 211 G N 1.454 110.362 108.800 0.179 0.000 2.610 211 G HA2 -0.182 3.831 3.960 0.087 0.000 0.304 211 G HA3 -0.182 3.831 3.960 0.087 0.000 0.304 211 G C -0.629 174.316 174.900 0.074 0.000 1.309 211 G CA -0.754 44.421 45.100 0.125 0.000 0.906 211 G HN 0.598 nan 8.290 nan 0.000 0.521 212 E N -0.920 119.312 120.200 0.054 0.000 2.349 212 E HA 0.453 4.855 4.350 0.087 0.000 0.265 212 E C 0.662 177.276 176.600 0.023 0.000 1.064 212 E CA -0.454 55.965 56.400 0.031 0.000 0.886 212 E CB 1.367 31.078 29.700 0.019 0.000 1.036 212 E HN 0.483 nan 8.360 nan 0.000 0.413 213 V N 2.486 122.406 119.914 0.010 0.000 2.655 213 V HA 0.240 4.412 4.120 0.087 0.000 0.300 213 V C 0.908 177.008 176.094 0.009 0.000 1.044 213 V CA 0.666 62.969 62.300 0.005 0.000 1.095 213 V CB 0.902 32.717 31.823 -0.013 0.000 0.952 213 V HN 0.827 nan 8.190 nan 0.000 0.485 214 G N 3.473 112.286 108.800 0.020 0.000 3.247 214 G HA2 0.711 4.723 3.960 0.087 0.000 0.199 214 G HA3 0.711 4.723 3.960 0.087 0.000 0.199 214 G C -1.162 173.758 174.900 0.033 0.000 1.172 214 G CA -0.038 45.075 45.100 0.021 0.000 0.844 214 G HN 0.737 nan 8.290 nan 0.000 0.619 215 D N -1.766 118.660 120.400 0.043 0.000 2.801 215 D HA 0.259 4.952 4.640 0.087 0.000 0.277 215 D C 1.262 177.607 176.300 0.076 0.000 1.125 215 D CA -0.680 53.356 54.000 0.060 0.000 1.102 215 D CB 0.862 41.692 40.800 0.051 0.000 1.400 215 D HN 0.464 nan 8.370 nan 0.000 0.601 216 K N -0.380 120.072 120.400 0.087 0.000 2.248 216 K HA -0.264 4.108 4.320 0.087 0.000 0.208 216 K C 1.779 178.424 176.600 0.075 0.000 1.044 216 K CA 2.174 58.513 56.287 0.087 0.000 0.933 216 K CB -1.001 31.544 32.500 0.076 0.000 0.723 216 K HN 0.542 nan 8.250 nan 0.000 0.475 217 G N 1.243 110.080 108.800 0.061 0.000 2.450 217 G HA2 -0.223 3.789 3.960 0.087 0.000 0.220 217 G HA3 -0.223 3.789 3.960 0.087 0.000 0.220 217 G C 1.479 176.429 174.900 0.083 0.000 1.130 217 G CA 0.729 45.863 45.100 0.056 0.000 0.760 217 G HN 0.262 nan 8.290 nan 0.000 0.557 218 L N -0.325 120.953 121.223 0.090 0.000 2.083 218 L HA -0.020 4.372 4.340 0.087 0.000 0.209 218 L C 2.858 179.822 176.870 0.156 0.000 1.083 218 L CA 0.782 55.702 54.840 0.134 0.000 0.752 218 L CB -0.320 41.807 42.059 0.113 0.000 0.899 218 L HN 0.257 nan 8.230 nan 0.000 0.433 219 L N -0.898 120.397 121.223 0.120 0.000 2.131 219 L HA -0.165 4.227 4.340 0.087 0.000 0.206 219 L C 2.452 179.364 176.870 0.070 0.000 1.087 219 L CA 0.678 55.579 54.840 0.102 0.000 0.767 219 L CB -0.369 41.754 42.059 0.107 0.000 0.917 219 L HN 0.231 nan 8.230 nan 0.000 0.441 220 L N -0.836 120.433 121.223 0.076 0.000 2.056 220 L HA -0.231 4.162 4.340 0.087 0.000 0.207 220 L C 2.731 179.644 176.870 0.072 0.000 1.078 220 L CA 1.292 56.167 54.840 0.058 0.000 0.749 220 L CB -0.896 41.197 42.059 0.056 0.000 0.901 220 L HN 0.319 nan 8.230 nan 0.000 0.433 221 H N 0.488 119.552 119.070 -0.010 0.000 2.290 221 H HA -0.161 4.377 4.556 -0.030 0.000 0.298 221 H C 2.201 177.493 175.328 -0.059 0.000 1.087 221 H CA 2.310 58.343 56.048 -0.024 0.000 1.291 221 H CB -0.306 29.452 29.762 -0.007 0.000 1.369 221 H HN 0.095 nan 8.280 nan 0.000 0.492 222 T N 1.453 115.917 114.554 -0.150 0.000 2.684 222 T HA -0.155 4.247 4.350 0.087 0.000 0.267 222 T C 2.378 176.886 174.700 -0.319 0.000 1.036 222 T CA 1.492 63.415 62.100 -0.295 0.000 1.148 222 T CB -0.508 68.292 68.868 -0.113 0.000 0.863 222 T HN 0.235 nan 8.240 nan 0.000 0.436 223 L N 0.759 121.880 121.223 -0.171 0.000 2.021 223 L HA -0.234 4.158 4.340 0.087 0.000 0.215 223 L C 2.561 179.333 176.870 -0.162 0.000 1.074 223 L CA 1.815 56.566 54.840 -0.147 0.000 0.760 223 L CB -0.608 41.416 42.059 -0.059 0.000 0.889 223 L HN 0.295 nan 8.230 nan 0.000 0.433 224 D N -0.063 120.253 120.400 -0.141 0.000 2.117 224 D HA -0.166 4.527 4.640 0.087 0.000 0.197 224 D C 2.270 178.464 176.300 -0.178 0.000 0.987 224 D CA 0.945 54.873 54.000 -0.119 0.000 0.829 224 D CB 0.006 40.773 40.800 -0.055 0.000 0.961 224 D HN 0.206 nan 8.370 nan 0.000 0.460 225 L N -0.121 120.925 121.223 -0.295 0.000 2.275 225 L HA -0.058 4.335 4.340 0.087 0.000 0.215 225 L C 1.879 178.575 176.870 -0.291 0.000 1.119 225 L CA 0.374 55.026 54.840 -0.315 0.000 0.790 225 L CB -0.145 41.648 42.059 -0.444 0.000 0.919 225 L HN 0.172 nan 8.230 nan 0.000 0.443 226 L N -0.845 120.187 121.223 -0.319 0.000 2.591 226 L HA 0.009 4.401 4.340 0.087 0.000 0.228 226 L C 1.066 177.847 176.870 -0.148 0.000 1.133 226 L CA 0.223 54.900 54.840 -0.272 0.000 0.880 226 L CB -0.141 41.721 42.059 -0.328 0.000 1.033 226 L HN 0.119 nan 8.230 nan 0.000 0.450 227 K N 0.000 120.326 120.400 -0.124 0.000 2.780 227 K HA 0.000 4.372 4.320 0.087 0.000 0.191 227 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 227 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543