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 1sbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDIQLLNVSY DPTRELYEQY NKAFSAHWKQ ETGDNVVIDQ SHGGSGKQAT DATA SEQUENCE SVINGIEADT VTLALAYDVN AIAERGRIDK NWIKRLPDDS APYTSTIVFL DATA SEQUENCE VRKGNPKQIH DWNDLIKPGV SVITPNPKSS GGARWNYLAA WGYALHHNNN DATA SEQUENCE DQAKAEDFVK ALFKNVEVLD SGARGSTNTF VERGIGDVLI AWENEALLAT DATA SEQUENCE NELGKDKFEI VTPSESILAE PTVSVVDKVV EKKDTKAVAE AYLKYLYSPE DATA SEQUENCE GQEIAAKNFY RPRDADVAKK YDDAFPKLKL FTIDEVFGGW AKAQKDHFAD DATA SEQUENCE GGTFDQISK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.626 176.600 0.043 0.000 0.988 1 K CA 0.000 56.306 56.287 0.032 0.000 0.838 1 K CB 0.000 32.528 32.500 0.047 0.000 1.064 2 D N 1.270 121.690 120.400 0.034 0.000 2.233 2 D HA 0.515 5.154 4.640 -0.002 0.000 0.240 2 D C -0.754 175.567 176.300 0.034 0.000 1.074 2 D CA -0.179 53.841 54.000 0.033 0.000 0.838 2 D CB 0.905 41.716 40.800 0.019 0.000 1.124 2 D HN 0.328 nan 8.370 nan 0.000 0.475 3 I N 1.584 122.177 120.570 0.039 0.000 2.569 3 I HA 0.320 4.488 4.170 -0.002 0.000 0.296 3 I C -0.301 175.809 176.117 -0.012 0.000 1.028 3 I CA -0.886 60.424 61.300 0.017 0.000 1.082 3 I CB 2.095 40.114 38.000 0.031 0.000 1.264 3 I HN -0.007 nan 8.210 nan 0.000 0.429 4 Q N 4.946 124.725 119.800 -0.035 0.000 2.325 4 Q HA 0.663 5.002 4.340 -0.002 0.000 0.270 4 Q C -1.602 174.340 176.000 -0.096 0.000 1.020 4 Q CA -0.284 55.485 55.803 -0.056 0.000 0.785 4 Q CB 1.921 30.631 28.738 -0.045 0.000 1.259 4 Q HN 0.528 nan 8.270 nan 0.000 0.452 5 L N 3.005 124.144 121.223 -0.140 0.000 2.333 5 L HA 0.633 4.972 4.340 -0.002 0.000 0.269 5 L C -1.149 175.596 176.870 -0.208 0.000 1.010 5 L CA -1.327 53.388 54.840 -0.208 0.000 0.818 5 L CB 1.658 43.517 42.059 -0.334 0.000 1.306 5 L HN 0.506 nan 8.230 nan 0.000 0.430 6 L N 2.579 123.674 121.223 -0.213 0.000 2.356 6 L HA 0.504 4.843 4.340 -0.002 0.000 0.277 6 L C -0.794 175.925 176.870 -0.252 0.000 0.996 6 L CA -0.142 54.580 54.840 -0.197 0.000 0.822 6 L CB 1.515 43.488 42.059 -0.145 0.000 1.256 6 L HN 0.499 nan 8.230 nan 0.000 0.413 7 N N 4.314 122.845 118.700 -0.281 0.000 2.476 7 N HA 0.337 5.076 4.740 -0.002 0.000 0.257 7 N C -1.596 173.728 175.510 -0.311 0.000 0.970 7 N CA -0.376 52.483 53.050 -0.318 0.000 0.938 7 N CB 1.537 39.788 38.487 -0.393 0.000 1.144 7 N HN 0.419 nan 8.380 nan 0.000 0.500 8 V N 2.666 122.425 119.914 -0.258 0.000 2.368 8 V HA 0.371 4.490 4.120 -0.002 0.000 0.266 8 V C 0.411 176.366 176.094 -0.233 0.000 1.045 8 V CA -0.163 61.998 62.300 -0.233 0.000 0.899 8 V CB 0.365 32.089 31.823 -0.166 0.000 1.006 8 V HN 0.737 nan 8.190 nan 0.000 0.470 9 S N 3.710 119.230 115.700 -0.301 0.000 2.751 9 S HA 0.747 5.216 4.470 -0.002 0.000 0.310 9 S C -0.643 173.963 174.600 0.011 0.000 1.128 9 S CA -0.635 57.460 58.200 -0.175 0.000 0.931 9 S CB 1.331 64.337 63.200 -0.323 0.000 1.177 9 S HN 0.618 nan 8.310 nan 0.000 0.530 10 Y N 0.219 120.540 120.300 0.035 0.000 2.286 10 Y HA 0.531 5.079 4.550 -0.002 0.000 0.347 10 Y C 1.372 177.397 175.900 0.208 0.000 1.351 10 Y CA -0.406 57.756 58.100 0.102 0.000 1.640 10 Y CB -0.508 38.020 38.460 0.112 0.000 1.560 10 Y HN 0.587 nan 8.280 nan 0.000 0.574 11 D N 0.132 120.669 120.400 0.228 0.000 2.103 11 D HA -0.018 4.621 4.640 -0.002 0.000 0.199 11 D C -0.895 175.396 176.300 -0.016 0.000 0.978 11 D CA 1.359 55.446 54.000 0.145 0.000 0.829 11 D CB -1.207 39.713 40.800 0.201 0.000 0.981 11 D HN 0.563 nan 8.370 nan 0.000 0.464 12 P HA 0.031 nan 4.420 nan 0.000 0.249 12 P C 0.513 177.698 177.300 -0.192 0.000 1.229 12 P CA 0.903 63.917 63.100 -0.143 0.000 0.788 12 P CB -0.164 31.471 31.700 -0.108 0.000 1.072 13 T N -3.714 110.656 114.554 -0.306 0.000 3.252 13 T HA 0.170 4.519 4.350 -0.002 0.000 0.250 13 T C 1.612 176.234 174.700 -0.131 0.000 1.123 13 T CA -0.146 61.824 62.100 -0.216 0.000 1.006 13 T CB -0.511 68.211 68.868 -0.243 0.000 0.992 13 T HN 0.002 nan 8.240 nan 0.000 0.547 14 R N 1.310 121.569 120.500 -0.402 0.000 2.097 14 R HA -0.123 4.216 4.340 -0.002 0.000 0.236 14 R C 2.360 178.571 176.300 -0.148 0.000 1.135 14 R CA 2.127 57.917 56.100 -0.516 0.000 0.934 14 R CB -0.291 29.732 30.300 -0.462 0.000 0.846 14 R HN 0.416 nan 8.270 nan 0.000 0.431 15 E N 0.671 120.809 120.200 -0.103 0.000 2.077 15 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 15 E C 1.798 178.359 176.600 -0.065 0.000 0.989 15 E CA 0.831 57.199 56.400 -0.053 0.000 0.800 15 E CB -0.327 29.352 29.700 -0.035 0.000 0.746 15 E HN 0.139 nan 8.360 nan 0.000 0.452 16 L N -0.295 120.848 121.223 -0.133 0.000 1.989 16 L HA -0.208 4.131 4.340 -0.002 0.000 0.211 16 L C 1.844 178.557 176.870 -0.262 0.000 1.071 16 L CA 1.859 56.521 54.840 -0.297 0.000 0.749 16 L CB -0.611 41.075 42.059 -0.622 0.000 0.890 16 L HN 0.136 nan 8.230 nan 0.000 0.431 17 Y N -0.087 120.231 120.300 0.029 0.000 2.373 17 Y HA -0.120 4.429 4.550 -0.002 0.000 0.293 17 Y C 2.635 178.627 175.900 0.152 0.000 1.129 17 Y CA 1.322 59.510 58.100 0.147 0.000 1.226 17 Y CB -0.441 38.134 38.460 0.191 0.000 1.000 17 Y HN 0.417 nan 8.280 nan 0.000 0.549 18 E N 0.209 120.524 120.200 0.192 0.000 2.051 18 E HA -0.260 4.089 4.350 -0.002 0.000 0.192 18 E C 2.017 178.688 176.600 0.118 0.000 0.991 18 E CA 1.609 58.091 56.400 0.137 0.000 0.799 18 E CB -0.024 29.719 29.700 0.072 0.000 0.748 18 E HN 0.525 nan 8.360 nan 0.000 0.449 19 Q N -0.873 118.976 119.800 0.083 0.000 2.049 19 Q HA -0.180 4.159 4.340 -0.002 0.000 0.198 19 Q C 2.055 178.122 176.000 0.111 0.000 0.971 19 Q CA 1.452 57.294 55.803 0.065 0.000 0.833 19 Q CB -0.236 28.509 28.738 0.012 0.000 0.896 19 Q HN 0.418 nan 8.270 nan 0.000 0.434 20 Y N 2.044 122.356 120.300 0.020 0.000 2.224 20 Y HA -0.220 4.328 4.550 -0.002 0.000 0.289 20 Y C 1.770 177.809 175.900 0.231 0.000 1.146 20 Y CA 1.463 59.606 58.100 0.072 0.000 1.182 20 Y CB -0.101 38.326 38.460 -0.056 0.000 0.983 20 Y HN 0.134 nan 8.280 nan 0.000 0.524 21 N N 0.546 119.390 118.700 0.239 0.000 2.120 21 N HA -0.164 4.575 4.740 -0.002 0.000 0.188 21 N C 1.616 177.203 175.510 0.130 0.000 1.024 21 N CA 1.834 55.031 53.050 0.244 0.000 0.852 21 N CB -0.326 38.336 38.487 0.292 0.000 1.003 21 N HN 0.402 nan 8.380 nan 0.000 0.424 22 K N 0.659 121.114 120.400 0.093 0.000 2.057 22 K HA 0.051 4.370 4.320 -0.002 0.000 0.207 22 K C 2.078 178.699 176.600 0.035 0.000 1.049 22 K CA 1.255 57.579 56.287 0.061 0.000 0.931 22 K CB -0.133 32.400 32.500 0.054 0.000 0.714 22 K HN 0.135 nan 8.250 nan 0.000 0.440 23 A N 0.874 123.700 122.820 0.010 0.000 1.873 23 A HA -0.142 4.177 4.320 -0.002 0.000 0.215 23 A C 2.041 179.624 177.584 -0.002 0.000 1.186 23 A CA 1.083 53.131 52.037 0.019 0.000 0.616 23 A CB -0.714 18.315 19.000 0.048 0.000 0.823 23 A HN 0.344 nan 8.150 nan 0.000 0.442 24 F N 1.563 121.347 119.950 -0.277 0.000 2.126 24 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 24 F C 2.524 178.321 175.800 -0.005 0.000 1.096 24 F CA 1.893 59.755 58.000 -0.230 0.000 1.255 24 F CB -0.344 38.477 39.000 -0.299 0.000 0.997 24 F HN 0.200 nan 8.300 nan 0.000 0.479 25 S N 0.499 116.200 115.700 0.001 0.000 2.370 25 S HA -0.194 4.275 4.470 -0.002 0.000 0.226 25 S C 2.321 176.875 174.600 -0.077 0.000 1.033 25 S CA 1.109 59.290 58.200 -0.031 0.000 1.011 25 S CB -0.924 62.314 63.200 0.062 0.000 0.852 25 S HN 0.546 nan 8.310 nan 0.000 0.457 26 A N 1.169 123.959 122.820 -0.049 0.000 1.902 26 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 26 A C 1.888 179.427 177.584 -0.075 0.000 1.181 26 A CA 2.063 54.077 52.037 -0.039 0.000 0.623 26 A CB -0.959 18.041 19.000 -0.001 0.000 0.818 26 A HN 0.683 nan 8.150 nan 0.000 0.443 27 H N -2.392 116.539 119.070 -0.231 0.000 2.357 27 H HA -0.172 4.383 4.556 -0.002 0.000 0.301 27 H C 1.941 177.076 175.328 -0.322 0.000 1.082 27 H CA 1.901 57.771 56.048 -0.298 0.000 1.342 27 H CB -0.371 29.097 29.762 -0.490 0.000 1.389 27 H HN 0.654 nan 8.280 nan 0.000 0.511 28 W N 1.872 122.728 121.300 -0.740 0.000 2.363 28 W HA -0.174 4.484 4.660 -0.002 0.000 0.296 28 W C 2.186 178.465 176.519 -0.400 0.000 1.212 28 W CA 1.584 58.521 57.345 -0.679 0.000 1.260 28 W CB -0.044 28.990 29.460 -0.711 0.000 1.131 28 W HN 0.305 nan 8.180 nan 0.000 0.530 29 K N 0.597 120.873 120.400 -0.206 0.000 2.097 29 K HA -0.253 4.066 4.320 -0.002 0.000 0.205 29 K C 2.269 178.720 176.600 -0.248 0.000 1.050 29 K CA 1.616 57.789 56.287 -0.189 0.000 0.938 29 K CB -0.595 31.850 32.500 -0.091 0.000 0.718 29 K HN 0.060 nan 8.250 nan 0.000 0.442 30 Q N 0.562 120.208 119.800 -0.257 0.000 2.084 30 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 30 Q C 1.368 177.184 176.000 -0.307 0.000 0.978 30 Q CA 1.647 57.312 55.803 -0.230 0.000 0.844 30 Q CB 0.120 28.752 28.738 -0.177 0.000 0.898 30 Q HN 0.451 nan 8.270 nan 0.000 0.426 31 E N -1.345 118.567 120.200 -0.479 0.000 2.385 31 E HA -0.024 4.325 4.350 -0.002 0.000 0.194 31 E C 0.895 177.173 176.600 -0.538 0.000 1.013 31 E CA 0.732 56.824 56.400 -0.513 0.000 0.866 31 E CB 0.531 29.809 29.700 -0.703 0.000 0.832 31 E HN 0.185 nan 8.360 nan 0.000 0.500 32 T N -2.132 112.056 114.554 -0.609 0.000 2.992 32 T HA 0.191 4.540 4.350 -0.002 0.000 0.255 32 T C 0.992 175.494 174.700 -0.329 0.000 0.938 32 T CA 0.668 62.437 62.100 -0.553 0.000 0.895 32 T CB 0.952 69.175 68.868 -1.075 0.000 1.221 32 T HN 0.311 nan 8.240 nan 0.000 0.512 33 G N 1.914 110.542 108.800 -0.286 0.000 2.199 33 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.254 33 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.254 33 G C -0.249 174.585 174.900 -0.110 0.000 0.982 33 G CA 0.186 45.188 45.100 -0.164 0.000 0.632 33 G HN 0.487 nan 8.290 nan 0.000 0.529 34 D N 0.626 120.957 120.400 -0.115 0.000 2.344 34 D HA 0.415 5.054 4.640 -0.002 0.000 0.244 34 D C 0.394 176.742 176.300 0.080 0.000 1.134 34 D CA -0.022 53.991 54.000 0.021 0.000 0.930 34 D CB 0.440 41.321 40.800 0.134 0.000 1.175 34 D HN 0.435 nan 8.370 nan 0.000 0.437 35 N N -0.114 118.641 118.700 0.092 0.000 2.446 35 N HA 0.373 5.112 4.740 -0.002 0.000 0.265 35 N C -1.056 174.516 175.510 0.104 0.000 0.975 35 N CA -0.523 52.574 53.050 0.078 0.000 0.928 35 N CB 2.214 40.725 38.487 0.040 0.000 1.160 35 N HN 0.035 nan 8.380 nan 0.000 0.495 36 V N 3.492 123.476 119.914 0.118 0.000 2.513 36 V HA 0.577 4.696 4.120 -0.002 0.000 0.299 36 V C -0.847 175.280 176.094 0.054 0.000 1.035 36 V CA -0.629 61.719 62.300 0.080 0.000 0.889 36 V CB 1.689 33.556 31.823 0.074 0.000 0.988 36 V HN 0.353 nan 8.190 nan 0.000 0.440 37 V N 8.063 127.988 119.914 0.019 0.000 2.495 37 V HA 0.671 4.790 4.120 -0.002 0.000 0.298 37 V C -0.673 175.401 176.094 -0.033 0.000 1.031 37 V CA -0.424 61.882 62.300 0.009 0.000 0.871 37 V CB 1.746 33.572 31.823 0.004 0.000 0.988 37 V HN 0.825 nan 8.190 nan 0.000 0.432 38 I N 6.167 126.722 120.570 -0.025 0.000 2.389 38 I HA 0.507 4.676 4.170 -0.002 0.000 0.288 38 I C -0.499 175.580 176.117 -0.063 0.000 0.999 38 I CA -0.259 60.979 61.300 -0.104 0.000 1.129 38 I CB 1.706 39.611 38.000 -0.158 0.000 1.288 38 I HN 0.542 nan 8.210 nan 0.000 0.444 39 D N 5.739 126.085 120.400 -0.089 0.000 2.253 39 D HA 0.382 5.021 4.640 -0.002 0.000 0.249 39 D C -0.300 175.946 176.300 -0.090 0.000 1.049 39 D CA -0.355 53.609 54.000 -0.060 0.000 0.929 39 D CB 1.298 42.061 40.800 -0.061 0.000 1.176 39 D HN 0.294 nan 8.370 nan 0.000 0.437 40 Q N 0.196 119.967 119.800 -0.048 0.000 2.345 40 Q HA 0.517 4.856 4.340 -0.002 0.000 0.268 40 Q C -0.899 175.029 176.000 -0.119 0.000 1.054 40 Q CA -0.660 55.083 55.803 -0.100 0.000 0.835 40 Q CB 2.512 31.297 28.738 0.080 0.000 1.339 40 Q HN 0.338 nan 8.270 nan 0.000 0.447 41 S N 1.750 117.279 115.700 -0.285 0.000 2.594 41 S HA 0.565 5.033 4.470 -0.002 0.000 0.296 41 S C -1.443 172.913 174.600 -0.406 0.000 1.124 41 S CA -0.470 57.605 58.200 -0.208 0.000 1.011 41 S CB 0.650 63.762 63.200 -0.147 0.000 1.016 41 S HN 0.510 nan 8.310 nan 0.000 0.485 42 H N 2.031 121.092 119.070 -0.015 0.000 2.637 42 H HA 0.719 5.274 4.556 -0.002 0.000 0.363 42 H C 0.295 175.635 175.328 0.020 0.000 1.131 42 H CA -0.535 55.511 56.048 -0.003 0.000 1.183 42 H CB 1.945 31.704 29.762 -0.005 0.000 1.637 42 H HN 0.945 nan 8.280 nan 0.000 0.531 43 G N 0.112 109.004 108.800 0.153 0.000 2.342 43 G HA2 0.347 4.306 3.960 -0.002 0.000 0.297 43 G HA3 0.347 4.306 3.960 -0.002 0.000 0.297 43 G C -0.662 174.326 174.900 0.146 0.000 1.313 43 G CA -0.365 44.809 45.100 0.123 0.000 0.830 43 G HN 0.671 nan 8.290 nan 0.000 0.506 44 G N -0.179 108.693 108.800 0.121 0.000 2.305 44 G HA2 0.411 4.370 3.960 -0.002 0.000 0.243 44 G HA3 0.411 4.370 3.960 -0.002 0.000 0.243 44 G C 1.319 176.280 174.900 0.101 0.000 1.288 44 G CA 1.069 46.246 45.100 0.130 0.000 0.901 44 G HN 1.299 nan 8.290 nan 0.000 0.516 45 S N 2.015 117.791 115.700 0.126 0.000 2.372 45 S HA -0.172 4.297 4.470 -0.002 0.000 0.227 45 S C 2.572 177.161 174.600 -0.018 0.000 1.044 45 S CA 2.432 60.669 58.200 0.062 0.000 1.050 45 S CB -0.647 62.571 63.200 0.030 0.000 0.901 45 S HN 0.878 nan 8.310 nan 0.000 0.447 46 G N 1.042 109.817 108.800 -0.041 0.000 2.433 46 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 46 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 46 G C 1.374 176.252 174.900 -0.036 0.000 1.186 46 G CA 1.164 46.230 45.100 -0.058 0.000 0.779 46 G HN 0.619 nan 8.290 nan 0.000 0.543 47 K N -0.175 120.214 120.400 -0.018 0.000 2.063 47 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 47 K C 2.549 179.137 176.600 -0.019 0.000 1.048 47 K CA 1.511 57.792 56.287 -0.011 0.000 0.928 47 K CB -0.157 32.347 32.500 0.007 0.000 0.713 47 K HN 0.213 nan 8.250 nan 0.000 0.442 48 Q N 0.120 119.910 119.800 -0.016 0.000 2.050 48 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 48 Q C 2.239 178.202 176.000 -0.063 0.000 0.980 48 Q CA 1.564 57.347 55.803 -0.034 0.000 0.840 48 Q CB -0.367 28.359 28.738 -0.021 0.000 0.898 48 Q HN 0.476 nan 8.270 nan 0.000 0.424 49 A N 0.711 123.486 122.820 -0.075 0.000 1.883 49 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 49 A C 2.381 179.910 177.584 -0.091 0.000 1.186 49 A CA 2.138 54.110 52.037 -0.107 0.000 0.624 49 A CB -0.976 17.948 19.000 -0.126 0.000 0.822 49 A HN 0.396 nan 8.150 nan 0.000 0.444 50 T N 0.528 115.044 114.554 -0.064 0.000 2.720 50 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 50 T C 2.354 177.024 174.700 -0.050 0.000 1.037 50 T CA 2.167 64.238 62.100 -0.050 0.000 1.144 50 T CB -0.510 68.340 68.868 -0.031 0.000 0.864 50 T HN 0.835 nan 8.240 nan 0.000 0.444 51 S N 1.201 116.872 115.700 -0.049 0.000 2.382 51 S HA -0.100 4.369 4.470 -0.002 0.000 0.228 51 S C 2.157 176.721 174.600 -0.060 0.000 1.027 51 S CA 1.162 59.334 58.200 -0.048 0.000 0.991 51 S CB -0.876 62.298 63.200 -0.043 0.000 0.823 51 S HN 0.317 nan 8.310 nan 0.000 0.469 52 V N 2.006 121.873 119.914 -0.077 0.000 2.358 52 V HA -0.073 4.046 4.120 -0.002 0.000 0.246 52 V C 2.482 178.527 176.094 -0.083 0.000 1.047 52 V CA 1.728 63.975 62.300 -0.089 0.000 1.035 52 V CB -0.774 30.980 31.823 -0.115 0.000 0.658 52 V HN 0.490 nan 8.190 nan 0.000 0.452 53 I N 0.565 121.086 120.570 -0.082 0.000 2.208 53 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 53 I C 1.659 177.743 176.117 -0.055 0.000 1.097 53 I CA 1.506 62.763 61.300 -0.072 0.000 1.363 53 I CB -0.331 37.627 38.000 -0.069 0.000 1.051 53 I HN 0.377 nan 8.210 nan 0.000 0.413 54 N N 0.634 119.305 118.700 -0.049 0.000 2.322 54 N HA 0.104 4.843 4.740 -0.002 0.000 0.216 54 N C 1.010 176.497 175.510 -0.038 0.000 1.144 54 N CA 0.887 53.914 53.050 -0.038 0.000 0.830 54 N CB 1.112 39.581 38.487 -0.031 0.000 1.034 54 N HN 0.541 nan 8.380 nan 0.000 0.484 55 G N 0.178 108.951 108.800 -0.045 0.000 2.284 55 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.201 55 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.201 55 G C 0.054 174.925 174.900 -0.048 0.000 0.998 55 G CA -0.610 44.464 45.100 -0.043 0.000 0.651 55 G HN 0.201 nan 8.290 nan 0.000 0.489 56 I N 2.314 122.851 120.570 -0.055 0.000 2.668 56 I HA 0.150 4.319 4.170 -0.002 0.000 0.285 56 I C 0.234 176.309 176.117 -0.071 0.000 1.168 56 I CA 0.260 61.523 61.300 -0.062 0.000 1.424 56 I CB 0.752 38.712 38.000 -0.066 0.000 1.377 56 I HN 0.110 nan 8.210 nan 0.000 0.560 57 E N 5.933 126.092 120.200 -0.069 0.000 2.028 57 E HA 0.291 4.640 4.350 -0.002 0.000 0.275 57 E C 0.134 176.679 176.600 -0.091 0.000 1.171 57 E CA -0.327 56.029 56.400 -0.074 0.000 1.186 57 E CB 0.500 30.163 29.700 -0.062 0.000 1.256 57 E HN 0.554 nan 8.360 nan 0.000 0.474 58 A N 1.739 124.496 122.820 -0.105 0.000 2.366 58 A HA 0.167 4.486 4.320 -0.002 0.000 0.272 58 A C 0.547 178.053 177.584 -0.129 0.000 1.135 58 A CA -0.408 51.552 52.037 -0.129 0.000 0.804 58 A CB 0.381 19.297 19.000 -0.141 0.000 1.064 58 A HN 0.184 nan 8.150 nan 0.000 0.499 59 D N 0.533 120.844 120.400 -0.148 0.000 2.162 59 D HA 0.054 4.693 4.640 -0.002 0.000 0.203 59 D C 0.460 176.678 176.300 -0.136 0.000 0.967 59 D CA 1.758 55.673 54.000 -0.141 0.000 0.840 59 D CB 0.189 40.889 40.800 -0.168 0.000 0.972 59 D HN 0.487 nan 8.370 nan 0.000 0.482 60 T N -0.491 113.966 114.554 -0.161 0.000 2.903 60 T HA 0.533 4.881 4.350 -0.002 0.000 0.299 60 T C -1.188 173.420 174.700 -0.153 0.000 1.093 60 T CA -0.884 61.139 62.100 -0.129 0.000 1.002 60 T CB 2.082 70.884 68.868 -0.110 0.000 1.127 60 T HN -0.108 nan 8.240 nan 0.000 0.488 61 V N 0.631 120.457 119.914 -0.146 0.000 2.604 61 V HA 0.948 5.067 4.120 -0.002 0.000 0.305 61 V C -0.204 175.818 176.094 -0.120 0.000 1.043 61 V CA -0.818 61.387 62.300 -0.159 0.000 0.888 61 V CB 1.514 33.221 31.823 -0.193 0.000 0.995 61 V HN 1.007 nan 8.190 nan 0.000 0.429 62 T N 3.103 117.605 114.554 -0.088 0.000 3.226 62 T HA 0.641 4.990 4.350 -0.002 0.000 0.378 62 T C -0.442 174.347 174.700 0.150 0.000 1.380 62 T CA -0.411 61.694 62.100 0.008 0.000 1.396 62 T CB 0.029 68.885 68.868 -0.020 0.000 1.044 62 T HN 0.654 nan 8.240 nan 0.000 0.586 63 L N 1.270 122.529 121.223 0.060 0.000 2.416 63 L HA 0.764 5.103 4.340 -0.002 0.000 0.263 63 L C 1.765 178.525 176.870 -0.183 0.000 1.065 63 L CA -1.253 53.604 54.840 0.028 0.000 0.798 63 L CB 0.760 42.764 42.059 -0.092 0.000 1.267 63 L HN 0.583 nan 8.230 nan 0.000 0.467 64 A N 0.895 123.511 122.820 -0.341 0.000 2.169 64 A HA 0.331 4.650 4.320 -0.002 0.000 0.212 64 A C 0.151 177.812 177.584 0.128 0.000 1.153 64 A CA 0.657 52.449 52.037 -0.409 0.000 0.756 64 A CB -0.335 18.590 19.000 -0.124 0.000 0.813 64 A HN 0.510 nan 8.150 nan 0.000 0.471 65 L N -7.324 113.874 121.223 -0.041 0.000 2.794 65 L HA 0.771 5.110 4.340 -0.002 0.000 0.261 65 L C 0.651 177.363 176.870 -0.263 0.000 0.989 65 L CA -0.256 54.525 54.840 -0.098 0.000 0.900 65 L CB 0.741 42.402 42.059 -0.663 0.000 1.473 65 L HN -0.059 nan 8.230 nan 0.000 0.414 66 A N 0.309 123.014 122.820 -0.190 0.000 1.933 66 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 66 A C 1.873 179.410 177.584 -0.078 0.000 1.175 66 A CA 2.021 54.105 52.037 0.079 0.000 0.628 66 A CB -0.998 18.181 19.000 0.299 0.000 0.814 66 A HN 0.949 nan 8.150 nan 0.000 0.444 67 Y N 1.333 121.327 120.300 -0.512 0.000 2.151 67 Y HA -0.290 4.259 4.550 -0.002 0.000 0.284 67 Y C 1.813 177.564 175.900 -0.248 0.000 1.166 67 Y CA 2.221 60.133 58.100 -0.313 0.000 1.163 67 Y CB -0.192 38.005 38.460 -0.439 0.000 0.974 67 Y HN 0.374 nan 8.280 nan 0.000 0.511 68 D N -0.705 119.506 120.400 -0.314 0.000 2.144 68 D HA -0.171 4.467 4.640 -0.002 0.000 0.199 68 D C 2.365 178.441 176.300 -0.374 0.000 0.984 68 D CA 1.650 55.475 54.000 -0.291 0.000 0.834 68 D CB -0.419 40.251 40.800 -0.217 0.000 0.955 68 D HN 0.330 nan 8.370 nan 0.000 0.465 69 V N 1.429 121.086 119.914 -0.428 0.000 2.307 69 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 69 V C 2.118 177.837 176.094 -0.626 0.000 1.045 69 V CA 1.297 63.187 62.300 -0.683 0.000 1.024 69 V CB -0.488 30.599 31.823 -1.228 0.000 0.651 69 V HN 0.148 nan 8.190 nan 0.000 0.449 70 N N 0.769 119.271 118.700 -0.331 0.000 2.104 70 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 70 N C 1.921 177.243 175.510 -0.312 0.000 1.024 70 N CA 1.782 54.755 53.050 -0.127 0.000 0.853 70 N CB -0.473 37.971 38.487 -0.072 0.000 1.008 70 N HN 0.507 nan 8.380 nan 0.000 0.424 71 A N 1.023 123.536 122.820 -0.513 0.000 1.940 71 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 71 A C 2.310 179.748 177.584 -0.243 0.000 1.176 71 A CA 1.003 52.800 52.037 -0.399 0.000 0.631 71 A CB -0.575 18.193 19.000 -0.388 0.000 0.814 71 A HN 0.258 nan 8.150 nan 0.000 0.446 72 I N -0.630 119.776 120.570 -0.272 0.000 2.353 72 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 72 I C 2.898 178.904 176.117 -0.184 0.000 1.119 72 I CA 0.845 62.013 61.300 -0.220 0.000 1.417 72 I CB -0.302 37.539 38.000 -0.266 0.000 1.078 72 I HN 0.330 nan 8.210 nan 0.000 0.421 73 A N 0.453 123.150 122.820 -0.206 0.000 1.898 73 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 73 A C 2.169 179.725 177.584 -0.047 0.000 1.181 73 A CA 1.641 53.620 52.037 -0.097 0.000 0.620 73 A CB -0.487 18.510 19.000 -0.005 0.000 0.819 73 A HN 0.310 nan 8.150 nan 0.000 0.442 74 E N -0.191 119.972 120.200 -0.062 0.000 2.209 74 E HA -0.115 4.234 4.350 -0.002 0.000 0.196 74 E C 1.861 178.439 176.600 -0.036 0.000 0.993 74 E CA 0.872 57.249 56.400 -0.038 0.000 0.819 74 E CB -0.012 29.659 29.700 -0.049 0.000 0.745 74 E HN 0.396 nan 8.360 nan 0.000 0.477 75 R N -1.195 119.271 120.500 -0.056 0.000 2.310 75 R HA 0.179 4.518 4.340 -0.002 0.000 0.202 75 R C 1.027 177.302 176.300 -0.042 0.000 0.933 75 R CA 0.728 56.799 56.100 -0.047 0.000 1.054 75 R CB 0.438 30.704 30.300 -0.056 0.000 0.985 75 R HN 0.265 nan 8.270 nan 0.000 0.489 76 G N 1.512 110.288 108.800 -0.040 0.000 2.141 76 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.242 76 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.242 76 G C 0.949 175.825 174.900 -0.039 0.000 0.982 76 G CA 0.218 45.300 45.100 -0.030 0.000 0.662 76 G HN 0.336 nan 8.290 nan 0.000 0.527 77 R N -0.709 119.754 120.500 -0.062 0.000 2.246 77 R HA 0.361 4.700 4.340 -0.002 0.000 0.199 77 R C 0.967 177.222 176.300 -0.075 0.000 0.984 77 R CA 0.713 56.770 56.100 -0.070 0.000 1.015 77 R CB 0.349 30.597 30.300 -0.087 0.000 0.930 77 R HN 0.493 nan 8.270 nan 0.000 0.475 78 I N 0.406 120.927 120.570 -0.081 0.000 2.689 78 I HA 0.099 4.268 4.170 -0.002 0.000 0.299 78 I C -0.206 175.919 176.117 0.013 0.000 1.059 78 I CA -1.029 60.230 61.300 -0.068 0.000 1.055 78 I CB 2.361 40.242 38.000 -0.200 0.000 1.243 78 I HN -0.059 nan 8.210 nan 0.000 0.425 79 D N 4.097 124.538 120.400 0.069 0.000 2.488 79 D HA -0.061 4.578 4.640 -0.002 0.000 0.238 79 D C 0.793 177.221 176.300 0.213 0.000 1.138 79 D CA 0.287 54.352 54.000 0.109 0.000 0.873 79 D CB 1.218 42.082 40.800 0.107 0.000 1.183 79 D HN 0.470 nan 8.370 nan 0.000 0.458 80 K N 2.295 122.785 120.400 0.151 0.000 2.152 80 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 80 K C 0.884 177.565 176.600 0.136 0.000 1.048 80 K CA 1.000 57.389 56.287 0.171 0.000 0.933 80 K CB 0.172 32.720 32.500 0.081 0.000 0.721 80 K HN 0.356 nan 8.250 nan 0.000 0.447 81 N N 0.546 119.286 118.700 0.067 0.000 2.376 81 N HA -0.009 4.730 4.740 -0.002 0.000 0.249 81 N C 0.482 175.939 175.510 -0.087 0.000 1.140 81 N CA 0.047 53.060 53.050 -0.062 0.000 0.870 81 N CB 0.081 38.546 38.487 -0.037 0.000 1.124 81 N HN 0.412 nan 8.380 nan 0.000 0.505 82 W N -0.146 121.147 121.300 -0.011 0.000 2.374 82 W HA 0.006 4.665 4.660 -0.002 0.000 0.288 82 W C 1.254 177.771 176.519 -0.002 0.000 1.218 82 W CA -0.045 57.293 57.345 -0.011 0.000 1.245 82 W CB -0.844 28.603 29.460 -0.023 0.000 1.126 82 W HN 0.040 nan 8.180 nan 0.000 0.545 83 I N 1.865 121.722 120.570 -1.189 0.000 2.454 83 I HA -0.251 3.918 4.170 -0.002 0.000 0.254 83 I C 2.043 177.930 176.117 -0.384 0.000 1.156 83 I CA 1.405 62.064 61.300 -1.067 0.000 1.433 83 I CB -0.077 37.118 38.000 -1.343 0.000 1.082 83 I HN -0.281 nan 8.210 nan 0.000 0.432 84 K N 0.708 120.946 120.400 -0.270 0.000 2.459 84 K HA 0.048 4.367 4.320 -0.002 0.000 0.193 84 K C 1.807 178.364 176.600 -0.071 0.000 1.030 84 K CA 0.472 56.677 56.287 -0.137 0.000 1.026 84 K CB -0.269 32.163 32.500 -0.114 0.000 0.809 84 K HN 0.395 nan 8.250 nan 0.000 0.504 85 R N 0.014 120.494 120.500 -0.033 0.000 2.115 85 R HA 0.054 4.393 4.340 -0.002 0.000 0.230 85 R C 0.525 176.824 176.300 -0.002 0.000 1.111 85 R CA 0.728 56.836 56.100 0.014 0.000 0.976 85 R CB -0.083 30.261 30.300 0.073 0.000 0.870 85 R HN 0.061 nan 8.270 nan 0.000 0.445 86 L N 0.780 122.001 121.223 -0.003 0.000 2.354 86 L HA 0.436 4.775 4.340 -0.002 0.000 0.264 86 L C -2.424 174.384 176.870 -0.104 0.000 1.008 86 L CA -2.802 51.993 54.840 -0.075 0.000 0.819 86 L CB 2.024 44.118 42.059 0.058 0.000 1.339 86 L HN -0.213 nan 8.230 nan 0.000 0.420 87 P HA 0.022 nan 4.420 nan 0.000 0.269 87 P C -0.603 176.734 177.300 0.062 0.000 1.215 87 P CA 0.169 63.174 63.100 -0.158 0.000 0.780 87 P CB 0.328 31.854 31.700 -0.290 0.000 0.898 88 D N 0.837 121.272 120.400 0.059 0.000 2.746 88 D HA -0.157 4.482 4.640 -0.002 0.000 0.236 88 D C -0.577 175.773 176.300 0.083 0.000 1.129 88 D CA 0.884 54.938 54.000 0.090 0.000 0.691 88 D CB -1.313 39.577 40.800 0.151 0.000 1.077 88 D HN 0.541 nan 8.370 nan 0.000 0.432 89 D N -0.714 119.708 120.400 0.037 0.000 2.689 89 D HA -0.208 4.431 4.640 -0.002 0.000 0.237 89 D C 0.128 176.463 176.300 0.059 0.000 1.148 89 D CA 1.399 55.400 54.000 0.002 0.000 0.656 89 D CB -1.393 39.413 40.800 0.009 0.000 1.050 89 D HN 0.395 nan 8.370 nan 0.000 0.426 90 S N -2.543 113.224 115.700 0.113 0.000 3.587 90 S HA -0.203 4.266 4.470 -0.002 0.000 0.337 90 S C 0.354 175.059 174.600 0.176 0.000 1.119 90 S CA 0.887 59.214 58.200 0.213 0.000 0.976 90 S CB -0.918 62.451 63.200 0.283 0.000 0.922 90 S HN 0.948 nan 8.310 nan 0.000 0.503 91 A N 0.815 123.708 122.820 0.122 0.000 2.586 91 A HA 0.678 4.997 4.320 -0.002 0.000 0.320 91 A C -1.005 176.477 177.584 -0.170 0.000 1.281 91 A CA -1.459 50.539 52.037 -0.064 0.000 0.775 91 A CB 0.860 19.848 19.000 -0.020 0.000 1.122 91 A HN 0.180 nan 8.150 nan 0.000 0.470 92 P HA -0.048 nan 4.420 nan 0.000 0.226 92 P C -0.182 176.912 177.300 -0.343 0.000 1.153 92 P CA 1.432 64.077 63.100 -0.759 0.000 0.777 92 P CB -0.251 30.722 31.700 -1.212 0.000 0.794 93 Y N -2.465 117.693 120.300 -0.237 0.000 2.655 93 Y HA 0.715 5.264 4.550 -0.002 0.000 0.336 93 Y C -0.394 175.452 175.900 -0.089 0.000 1.154 93 Y CA -1.444 56.557 58.100 -0.166 0.000 1.055 93 Y CB 0.368 38.712 38.460 -0.193 0.000 1.295 93 Y HN -0.207 nan 8.280 nan 0.000 0.465 94 T N -1.255 113.411 114.554 0.186 0.000 2.888 94 T HA 0.838 5.187 4.350 -0.002 0.000 0.288 94 T C -0.674 174.126 174.700 0.167 0.000 1.063 94 T CA -0.340 61.819 62.100 0.099 0.000 1.010 94 T CB 1.709 70.570 68.868 -0.010 0.000 1.214 94 T HN 1.075 nan 8.240 nan 0.000 0.533 95 S N -1.216 114.540 115.700 0.093 0.000 2.790 95 S HA 0.815 5.284 4.470 -0.002 0.000 0.292 95 S C -1.125 173.481 174.600 0.009 0.000 1.197 95 S CA -0.280 57.989 58.200 0.115 0.000 0.851 95 S CB 1.472 64.861 63.200 0.314 0.000 1.217 95 S HN 1.234 nan 8.310 nan 0.000 0.526 96 T N 0.418 115.001 114.554 0.048 0.000 2.671 96 T HA 0.631 4.980 4.350 -0.002 0.000 0.300 96 T C -1.956 172.743 174.700 -0.003 0.000 1.238 96 T CA -0.530 61.544 62.100 -0.043 0.000 1.020 96 T CB 0.893 69.728 68.868 -0.054 0.000 1.503 96 T HN 0.427 nan 8.240 nan 0.000 0.497 97 I N 3.430 123.986 120.570 -0.024 0.000 2.362 97 I HA 0.594 4.763 4.170 -0.002 0.000 0.289 97 I C 0.363 176.442 176.117 -0.064 0.000 0.994 97 I CA -0.620 60.685 61.300 0.009 0.000 1.158 97 I CB 0.829 38.899 38.000 0.117 0.000 1.315 97 I HN 0.608 nan 8.210 nan 0.000 0.451 98 V N 3.225 123.068 119.914 -0.118 0.000 3.156 98 V HA 0.702 4.821 4.120 -0.002 0.000 0.311 98 V C -1.065 174.903 176.094 -0.211 0.000 1.208 98 V CA -0.792 61.310 62.300 -0.329 0.000 1.063 98 V CB 2.432 34.118 31.823 -0.228 0.000 1.098 98 V HN 0.309 nan 8.190 nan 0.000 0.452 99 F N 0.873 120.663 119.950 -0.267 0.000 2.458 99 F HA 0.857 5.382 4.527 -0.002 0.000 0.330 99 F C -0.292 175.367 175.800 -0.235 0.000 1.082 99 F CA -1.553 56.266 58.000 -0.302 0.000 0.995 99 F CB 1.505 40.295 39.000 -0.348 0.000 1.170 99 F HN 0.476 nan 8.300 nan 0.000 0.478 100 L N 3.641 124.804 121.223 -0.100 0.000 2.333 100 L HA 0.819 5.158 4.340 -0.002 0.000 0.280 100 L C -0.634 176.175 176.870 -0.101 0.000 1.004 100 L CA -0.632 54.128 54.840 -0.132 0.000 0.820 100 L CB 1.412 43.304 42.059 -0.279 0.000 1.247 100 L HN 0.522 nan 8.230 nan 0.000 0.416 101 V N 2.029 122.035 119.914 0.153 0.000 3.158 101 V HA 0.704 4.823 4.120 -0.002 0.000 0.315 101 V C -0.116 176.268 176.094 0.482 0.000 1.148 101 V CA -1.182 61.296 62.300 0.296 0.000 1.042 101 V CB 1.765 33.663 31.823 0.126 0.000 1.101 101 V HN 0.741 nan 8.190 nan 0.000 0.448 102 R N 0.449 121.177 120.500 0.381 0.000 2.531 102 R HA 0.420 4.759 4.340 -0.002 0.000 0.273 102 R C -0.363 175.980 176.300 0.071 0.000 1.070 102 R CA -0.855 55.372 56.100 0.211 0.000 1.112 102 R CB 0.461 30.796 30.300 0.059 0.000 1.049 102 R HN 0.716 nan 8.270 nan 0.000 0.508 103 K N 0.992 121.365 120.400 -0.045 0.000 2.504 103 K HA -0.091 4.228 4.320 -0.002 0.000 0.278 103 K C 0.851 177.433 176.600 -0.029 0.000 1.025 103 K CA 1.607 57.861 56.287 -0.055 0.000 1.093 103 K CB -0.222 32.200 32.500 -0.129 0.000 0.873 103 K HN 0.784 nan 8.250 nan 0.000 0.483 104 G N 3.569 112.365 108.800 -0.007 0.000 2.175 104 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.244 104 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.244 104 G C 0.144 175.050 174.900 0.010 0.000 0.982 104 G CA 0.221 45.321 45.100 -0.001 0.000 0.641 104 G HN 0.966 nan 8.290 nan 0.000 0.527 105 N N -0.137 118.575 118.700 0.019 0.000 2.669 105 N HA -0.153 4.586 4.740 -0.002 0.000 0.266 105 N C -0.225 175.278 175.510 -0.010 0.000 1.024 105 N CA 1.264 54.319 53.050 0.008 0.000 0.766 105 N CB -0.161 38.328 38.487 0.005 0.000 0.898 105 N HN 0.443 nan 8.380 nan 0.000 0.548 106 P HA -0.133 nan 4.420 nan 0.000 0.222 106 P C 0.610 177.896 177.300 -0.023 0.000 1.147 106 P CA 1.053 64.146 63.100 -0.012 0.000 0.790 106 P CB 0.271 31.965 31.700 -0.010 0.000 0.780 107 K N -0.478 119.899 120.400 -0.038 0.000 2.374 107 K HA 0.106 4.424 4.320 -0.002 0.000 0.196 107 K C 0.463 177.005 176.600 -0.097 0.000 1.023 107 K CA -0.202 56.051 56.287 -0.057 0.000 1.103 107 K CB -0.366 32.097 32.500 -0.062 0.000 0.848 107 K HN 0.173 nan 8.250 nan 0.000 0.528 108 Q N 0.906 120.632 119.800 -0.124 0.000 2.453 108 Q HA -0.169 4.170 4.340 -0.002 0.000 0.330 108 Q C -0.651 175.047 176.000 -0.503 0.000 1.417 108 Q CA 0.343 56.003 55.803 -0.238 0.000 0.902 108 Q CB -1.190 27.507 28.738 -0.067 0.000 1.154 108 Q HN 0.160 nan 8.270 nan 0.000 0.395 109 I N 1.160 121.467 120.570 -0.438 0.000 2.396 109 I HA 0.022 4.191 4.170 -0.002 0.000 0.289 109 I C 1.287 177.106 176.117 -0.497 0.000 1.056 109 I CA 0.447 61.528 61.300 -0.365 0.000 1.365 109 I CB 0.579 38.450 38.000 -0.216 0.000 1.407 109 I HN 0.408 nan 8.210 nan 0.000 0.509 110 H N 2.767 121.865 119.070 0.046 0.000 3.091 110 H HA 0.308 4.863 4.556 -0.002 0.000 0.249 110 H C -0.119 175.261 175.328 0.087 0.000 0.985 110 H CA 0.069 56.154 56.048 0.063 0.000 1.177 110 H CB 1.480 31.274 29.762 0.053 0.000 1.456 110 H HN 0.520 nan 8.280 nan 0.000 0.467 111 D N -2.054 118.460 120.400 0.191 0.000 2.692 111 D HA 0.062 4.701 4.640 -0.002 0.000 0.303 111 D C 0.139 176.494 176.300 0.091 0.000 1.278 111 D CA -0.680 53.415 54.000 0.158 0.000 0.852 111 D CB 0.325 41.231 40.800 0.176 0.000 1.375 111 D HN -0.157 nan 8.370 nan 0.000 0.453 112 W N 1.066 122.318 121.300 -0.080 0.000 2.305 112 W HA -0.206 4.454 4.660 -0.001 0.000 0.308 112 W C 2.163 178.619 176.519 -0.106 0.000 1.226 112 W CA 1.590 58.789 57.345 -0.244 0.000 1.253 112 W CB -0.470 28.481 29.460 -0.848 0.000 1.146 112 W HN 0.494 nan 8.180 nan 0.000 0.507 113 N N 0.189 118.963 118.700 0.124 0.000 2.272 113 N HA -0.188 4.551 4.740 -0.002 0.000 0.185 113 N C 0.888 176.473 175.510 0.125 0.000 1.014 113 N CA 1.916 55.158 53.050 0.320 0.000 0.870 113 N CB -1.071 37.620 38.487 0.340 0.000 0.975 113 N HN 0.226 nan 8.380 nan 0.000 0.433 114 D N 0.799 121.216 120.400 0.028 0.000 2.269 114 D HA 0.012 4.651 4.640 -0.002 0.000 0.208 114 D C 1.956 178.173 176.300 -0.138 0.000 0.963 114 D CA 0.262 54.231 54.000 -0.052 0.000 0.864 114 D CB 0.097 40.847 40.800 -0.083 0.000 0.936 114 D HN 0.358 nan 8.370 nan 0.000 0.505 115 L N 1.003 122.105 121.223 -0.202 0.000 2.362 115 L HA -0.030 4.309 4.340 -0.002 0.000 0.219 115 L C 2.305 179.033 176.870 -0.236 0.000 1.134 115 L CA 0.574 55.249 54.840 -0.276 0.000 0.807 115 L CB -0.376 41.475 42.059 -0.346 0.000 0.927 115 L HN 0.101 nan 8.230 nan 0.000 0.447 116 I N -3.440 116.995 120.570 -0.224 0.000 3.883 116 I HA 0.083 4.252 4.170 -0.002 0.000 0.326 116 I C 0.635 176.674 176.117 -0.131 0.000 1.283 116 I CA -0.244 60.917 61.300 -0.232 0.000 1.161 116 I CB -0.116 37.658 38.000 -0.376 0.000 1.012 116 I HN -0.047 nan 8.210 nan 0.000 0.421 117 K N 2.859 123.201 120.400 -0.097 0.000 2.414 117 K HA 0.236 4.555 4.320 -0.002 0.000 0.272 117 K C -2.219 174.345 176.600 -0.061 0.000 0.993 117 K CA -1.552 54.699 56.287 -0.060 0.000 0.964 117 K CB -0.261 32.210 32.500 -0.048 0.000 0.925 117 K HN 0.019 nan 8.250 nan 0.000 0.487 118 P HA -0.041 nan 4.420 nan 0.000 0.268 118 P C 0.599 177.878 177.300 -0.035 0.000 1.205 118 P CA 0.583 63.662 63.100 -0.035 0.000 0.771 118 P CB 0.609 32.297 31.700 -0.021 0.000 0.858 119 G N 0.833 109.613 108.800 -0.034 0.000 2.199 119 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.254 119 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.254 119 G C 0.042 174.919 174.900 -0.038 0.000 0.982 119 G CA -0.086 44.996 45.100 -0.029 0.000 0.632 119 G HN 0.535 nan 8.290 nan 0.000 0.529 120 V N 1.357 121.237 119.914 -0.056 0.000 2.498 120 V HA 0.625 4.744 4.120 -0.002 0.000 0.279 120 V C 0.796 176.849 176.094 -0.068 0.000 1.048 120 V CA 0.398 62.656 62.300 -0.071 0.000 0.967 120 V CB 1.654 33.413 31.823 -0.107 0.000 0.988 120 V HN 0.529 nan 8.190 nan 0.000 0.473 121 S N 4.923 120.596 115.700 -0.045 0.000 2.438 121 S HA 0.600 5.069 4.470 -0.002 0.000 0.293 121 S C -0.637 173.934 174.600 -0.048 0.000 1.141 121 S CA -0.518 57.664 58.200 -0.031 0.000 1.080 121 S CB 0.920 64.123 63.200 0.005 0.000 0.978 121 S HN 0.470 nan 8.310 nan 0.000 0.479 122 V N 6.279 126.140 119.914 -0.088 0.000 2.547 122 V HA 0.573 4.691 4.120 -0.002 0.000 0.299 122 V C -0.431 175.604 176.094 -0.098 0.000 1.040 122 V CA -0.896 61.318 62.300 -0.143 0.000 0.913 122 V CB 1.688 33.374 31.823 -0.228 0.000 0.992 122 V HN 0.756 nan 8.190 nan 0.000 0.449 123 I N 3.289 123.794 120.570 -0.108 0.000 2.389 123 I HA 0.603 4.772 4.170 -0.002 0.000 0.288 123 I C -0.030 176.035 176.117 -0.088 0.000 0.999 123 I CA 0.065 61.331 61.300 -0.057 0.000 1.129 123 I CB 1.339 39.342 38.000 0.006 0.000 1.288 123 I HN 0.719 nan 8.210 nan 0.000 0.444 124 T N 7.822 122.354 114.554 -0.037 0.000 2.932 124 T HA 0.585 4.934 4.350 -0.002 0.000 0.318 124 T C -2.836 171.905 174.700 0.068 0.000 1.265 124 T CA -1.174 60.923 62.100 -0.004 0.000 1.036 124 T CB 2.343 71.183 68.868 -0.047 0.000 1.209 124 T HN 0.255 nan 8.240 nan 0.000 0.484 125 P HA 0.270 nan 4.420 nan 0.000 0.279 125 P C -0.835 176.516 177.300 0.084 0.000 1.282 125 P CA -0.565 62.586 63.100 0.085 0.000 0.788 125 P CB 0.492 32.244 31.700 0.086 0.000 1.139 126 N N 0.730 119.456 118.700 0.043 0.000 2.411 126 N HA 0.124 4.863 4.740 -0.002 0.000 0.259 126 N C -1.718 173.668 175.510 -0.206 0.000 1.103 126 N CA -2.241 50.793 53.050 -0.027 0.000 0.954 126 N CB 0.009 38.508 38.487 0.021 0.000 1.085 126 N HN 0.107 nan 8.380 nan 0.000 0.485 127 P HA -0.106 nan 4.420 nan 0.000 0.223 127 P C 0.699 177.694 177.300 -0.508 0.000 1.144 127 P CA 1.035 63.729 63.100 -0.677 0.000 0.783 127 P CB 0.391 31.417 31.700 -1.123 0.000 0.771 128 K N -0.447 119.765 120.400 -0.313 0.000 2.288 128 K HA 0.049 4.368 4.320 -0.002 0.000 0.201 128 K C 1.680 178.213 176.600 -0.111 0.000 1.048 128 K CA 1.321 57.520 56.287 -0.147 0.000 0.956 128 K CB -0.290 32.197 32.500 -0.022 0.000 0.746 128 K HN 0.311 nan 8.250 nan 0.000 0.461 129 S N -1.855 113.780 115.700 -0.108 0.000 2.691 129 S HA 0.102 4.571 4.470 -0.002 0.000 0.258 129 S C 0.826 175.395 174.600 -0.053 0.000 1.078 129 S CA -0.503 57.662 58.200 -0.058 0.000 1.000 129 S CB 0.386 63.579 63.200 -0.012 0.000 0.942 129 S HN 0.043 nan 8.310 nan 0.000 0.521 130 S N 0.732 116.387 115.700 -0.074 0.000 2.541 130 S HA 0.643 5.112 4.470 -0.002 0.000 0.283 130 S C 1.220 175.760 174.600 -0.099 0.000 1.196 130 S CA -0.042 58.148 58.200 -0.017 0.000 1.062 130 S CB 1.120 64.346 63.200 0.043 0.000 1.009 130 S HN 0.380 nan 8.310 nan 0.000 0.502 131 G N 3.300 112.107 108.800 0.011 0.000 2.404 131 G HA2 0.053 4.012 3.960 -0.002 0.000 0.213 131 G HA3 0.053 4.012 3.960 -0.002 0.000 0.213 131 G C 1.398 176.340 174.900 0.070 0.000 1.189 131 G CA 0.589 45.672 45.100 -0.029 0.000 0.796 131 G HN 0.933 nan 8.290 nan 0.000 0.532 132 G N 1.243 110.211 108.800 0.280 0.000 2.469 132 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.220 132 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.220 132 G C 2.032 176.846 174.900 -0.143 0.000 1.136 132 G CA 1.632 46.622 45.100 -0.184 0.000 0.759 132 G HN 0.663 nan 8.290 nan 0.000 0.562 133 A N 0.570 123.353 122.820 -0.063 0.000 1.940 133 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 133 A C 2.465 179.965 177.584 -0.139 0.000 1.176 133 A CA 1.703 53.697 52.037 -0.071 0.000 0.631 133 A CB -0.330 18.597 19.000 -0.122 0.000 0.814 133 A HN 0.395 nan 8.150 nan 0.000 0.446 134 R N -2.073 118.222 120.500 -0.342 0.000 2.075 134 R HA -0.104 4.235 4.340 -0.002 0.000 0.226 134 R C 2.016 178.235 176.300 -0.134 0.000 1.114 134 R CA 1.302 57.053 56.100 -0.582 0.000 0.972 134 R CB -0.335 29.356 30.300 -1.016 0.000 0.869 134 R HN 0.737 nan 8.270 nan 0.000 0.437 135 W N 1.665 122.936 121.300 -0.048 0.000 2.338 135 W HA -0.150 4.509 4.660 -0.002 0.000 0.304 135 W C 1.928 178.447 176.519 0.001 0.000 1.212 135 W CA 0.619 57.942 57.345 -0.037 0.000 1.264 135 W CB -0.318 29.014 29.460 -0.213 0.000 1.142 135 W HN 0.107 nan 8.180 nan 0.000 0.512 136 N N -0.563 118.269 118.700 0.221 0.000 2.084 136 N HA -0.251 4.488 4.740 -0.002 0.000 0.190 136 N C 1.378 177.098 175.510 0.350 0.000 1.030 136 N CA 1.648 54.870 53.050 0.288 0.000 0.849 136 N CB -1.290 37.334 38.487 0.230 0.000 1.012 136 N HN 0.222 nan 8.380 nan 0.000 0.423 137 Y N 1.529 121.966 120.300 0.228 0.000 2.145 137 Y HA -0.086 4.463 4.550 -0.002 0.000 0.286 137 Y C 2.117 178.122 175.900 0.175 0.000 1.145 137 Y CA 1.428 59.710 58.100 0.303 0.000 1.148 137 Y CB -0.398 38.269 38.460 0.345 0.000 0.981 137 Y HN -0.014 nan 8.280 nan 0.000 0.507 138 L N -0.495 120.875 121.223 0.246 0.000 2.083 138 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 138 L C 2.764 179.787 176.870 0.256 0.000 1.083 138 L CA 1.056 55.857 54.840 -0.064 0.000 0.752 138 L CB -1.035 40.756 42.059 -0.446 0.000 0.899 138 L HN 0.334 nan 8.230 nan 0.000 0.433 139 A N 0.240 123.188 122.820 0.214 0.000 1.877 139 A HA -0.184 4.134 4.320 -0.002 0.000 0.216 139 A C 2.555 179.948 177.584 -0.319 0.000 1.186 139 A CA 1.858 53.970 52.037 0.125 0.000 0.620 139 A CB -0.720 18.366 19.000 0.142 0.000 0.822 139 A HN 0.395 nan 8.150 nan 0.000 0.443 140 A N -1.543 120.959 122.820 -0.529 0.000 1.898 140 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 140 A C 2.094 179.605 177.584 -0.122 0.000 1.181 140 A CA 1.409 53.107 52.037 -0.566 0.000 0.620 140 A CB -0.813 18.147 19.000 -0.066 0.000 0.819 140 A HN 0.834 nan 8.150 nan 0.000 0.442 141 W N 0.896 122.100 121.300 -0.160 0.000 2.355 141 W HA -0.126 4.533 4.660 -0.002 0.000 0.309 141 W C 2.144 178.579 176.519 -0.139 0.000 1.206 141 W CA 1.889 59.178 57.345 -0.093 0.000 1.284 141 W CB -0.962 28.445 29.460 -0.088 0.000 1.145 141 W HN 0.339 nan 8.180 nan 0.000 0.502 142 G N -0.256 108.664 108.800 0.199 0.000 2.476 142 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.218 142 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.218 142 G C 1.403 175.842 174.900 -0.768 0.000 1.164 142 G CA 1.375 46.183 45.100 -0.488 0.000 0.768 142 G HN 0.417 nan 8.290 nan 0.000 0.560 143 Y N 2.053 122.073 120.300 -0.466 0.000 2.097 143 Y HA -0.075 4.474 4.550 -0.002 0.000 0.282 143 Y C 2.963 178.606 175.900 -0.428 0.000 1.152 143 Y CA 1.816 59.690 58.100 -0.376 0.000 1.136 143 Y CB -0.544 37.564 38.460 -0.586 0.000 0.975 143 Y HN 0.267 nan 8.280 nan 0.000 0.498 144 A N 0.626 123.148 122.820 -0.496 0.000 1.865 144 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 144 A C 2.359 179.658 177.584 -0.474 0.000 1.191 144 A CA 2.075 53.713 52.037 -0.665 0.000 0.623 144 A CB -1.313 17.267 19.000 -0.701 0.000 0.826 144 A HN 0.592 nan 8.150 nan 0.000 0.444 145 L N -1.430 119.517 121.223 -0.460 0.000 2.013 145 L HA -0.274 4.065 4.340 -0.002 0.000 0.212 145 L C 2.537 179.242 176.870 -0.275 0.000 1.073 145 L CA 2.014 56.643 54.840 -0.353 0.000 0.753 145 L CB -0.809 41.037 42.059 -0.356 0.000 0.890 145 L HN 0.581 nan 8.230 nan 0.000 0.432 146 H N -2.328 116.539 119.070 -0.338 0.000 2.491 146 H HA -0.122 4.432 4.556 -0.002 0.000 0.290 146 H C 1.365 176.392 175.328 -0.501 0.000 1.050 146 H CA 0.762 56.587 56.048 -0.372 0.000 1.309 146 H CB 0.158 29.710 29.762 -0.350 0.000 1.392 146 H HN 0.426 nan 8.280 nan 0.000 0.554 147 H N -1.015 117.823 119.070 -0.387 0.000 2.652 147 H HA 0.173 4.728 4.556 -0.002 0.000 0.274 147 H C 0.448 175.629 175.328 -0.245 0.000 1.021 147 H CA -0.036 55.792 56.048 -0.367 0.000 1.187 147 H CB 0.635 30.038 29.762 -0.599 0.000 1.505 147 H HN 0.254 nan 8.280 nan 0.000 0.530 148 N N 0.765 119.368 118.700 -0.161 0.000 2.365 148 N HA 0.010 4.749 4.740 -0.002 0.000 0.257 148 N C -0.340 175.101 175.510 -0.115 0.000 1.287 148 N CA -0.003 52.971 53.050 -0.126 0.000 0.882 148 N CB 0.648 39.053 38.487 -0.136 0.000 1.250 148 N HN 0.149 nan 8.380 nan 0.000 0.507 149 N N 2.347 120.976 118.700 -0.119 0.000 2.721 149 N HA -0.221 4.518 4.740 -0.002 0.000 0.249 149 N C -0.585 174.873 175.510 -0.087 0.000 1.072 149 N CA 0.645 53.637 53.050 -0.097 0.000 0.710 149 N CB -1.347 37.095 38.487 -0.076 0.000 0.993 149 N HN 0.321 nan 8.380 nan 0.000 0.547 150 N N -1.436 117.204 118.700 -0.101 0.000 2.741 150 N HA -0.233 4.506 4.740 -0.002 0.000 0.251 150 N C -0.915 174.553 175.510 -0.069 0.000 1.112 150 N CA 1.310 54.307 53.050 -0.088 0.000 0.750 150 N CB -1.109 37.337 38.487 -0.070 0.000 1.119 150 N HN 0.650 nan 8.380 nan 0.000 0.561 151 D N 1.430 121.781 120.400 -0.081 0.000 2.352 151 D HA 0.080 4.719 4.640 -0.002 0.000 0.245 151 D C 1.295 177.552 176.300 -0.072 0.000 1.224 151 D CA -0.035 53.928 54.000 -0.062 0.000 0.879 151 D CB 0.700 41.463 40.800 -0.063 0.000 1.057 151 D HN 0.084 nan 8.370 nan 0.000 0.491 152 Q N 2.761 122.559 119.800 -0.004 0.000 2.170 152 Q HA -0.128 4.210 4.340 -0.002 0.000 0.203 152 Q C 1.681 177.680 176.000 -0.002 0.000 0.976 152 Q CA 1.021 56.865 55.803 0.069 0.000 0.858 152 Q CB -0.035 28.829 28.738 0.210 0.000 0.907 152 Q HN 0.650 nan 8.270 nan 0.000 0.433 153 A N 1.461 124.275 122.820 -0.010 0.000 1.898 153 A HA -0.148 4.170 4.320 -0.002 0.000 0.216 153 A C 2.079 179.614 177.584 -0.081 0.000 1.181 153 A CA 1.131 53.157 52.037 -0.017 0.000 0.620 153 A CB -0.197 18.802 19.000 -0.003 0.000 0.819 153 A HN 0.153 nan 8.150 nan 0.000 0.442 154 K N -0.251 120.091 120.400 -0.098 0.000 2.097 154 K HA -0.044 4.275 4.320 -0.002 0.000 0.205 154 K C 2.280 178.767 176.600 -0.189 0.000 1.050 154 K CA 1.086 57.311 56.287 -0.103 0.000 0.938 154 K CB -0.319 32.130 32.500 -0.084 0.000 0.718 154 K HN 0.444 nan 8.250 nan 0.000 0.442 155 A N 1.538 124.137 122.820 -0.368 0.000 1.898 155 A HA -0.201 4.118 4.320 -0.002 0.000 0.216 155 A C 2.077 179.119 177.584 -0.904 0.000 1.181 155 A CA 1.568 53.167 52.037 -0.730 0.000 0.620 155 A CB -0.379 17.949 19.000 -1.120 0.000 0.819 155 A HN 0.390 nan 8.150 nan 0.000 0.442 156 E N -0.200 119.529 120.200 -0.786 0.000 2.110 156 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 156 E C 1.272 177.786 176.600 -0.144 0.000 0.988 156 E CA 1.311 57.444 56.400 -0.446 0.000 0.804 156 E CB -0.102 29.595 29.700 -0.006 0.000 0.745 156 E HN 0.499 nan 8.360 nan 0.000 0.458 157 D N -0.183 120.163 120.400 -0.089 0.000 2.123 157 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 157 D C 1.556 177.864 176.300 0.014 0.000 0.992 157 D CA 0.806 54.798 54.000 -0.014 0.000 0.833 157 D CB -0.333 40.467 40.800 -0.000 0.000 0.954 157 D HN 0.223 nan 8.370 nan 0.000 0.455 158 F N 1.071 120.938 119.950 -0.138 0.000 2.102 158 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 158 F C 2.180 177.951 175.800 -0.047 0.000 1.105 158 F CA 1.106 59.050 58.000 -0.092 0.000 1.239 158 F CB -0.212 38.714 39.000 -0.124 0.000 0.991 158 F HN -0.203 nan 8.300 nan 0.000 0.474 159 V N 0.870 120.821 119.914 0.062 0.000 2.515 159 V HA -0.280 3.839 4.120 -0.002 0.000 0.250 159 V C 2.414 178.623 176.094 0.192 0.000 1.058 159 V CA 2.098 64.460 62.300 0.104 0.000 1.064 159 V CB -0.837 31.016 31.823 0.050 0.000 0.675 159 V HN 0.342 nan 8.190 nan 0.000 0.461 160 K N 0.787 121.255 120.400 0.114 0.000 2.032 160 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 160 K C 2.159 178.809 176.600 0.084 0.000 1.048 160 K CA 1.741 58.102 56.287 0.124 0.000 0.927 160 K CB -0.343 32.195 32.500 0.063 0.000 0.712 160 K HN 0.418 nan 8.250 nan 0.000 0.441 161 A N 1.188 123.990 122.820 -0.029 0.000 1.969 161 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 161 A C 2.026 179.525 177.584 -0.142 0.000 1.169 161 A CA 1.255 53.234 52.037 -0.096 0.000 0.635 161 A CB -0.530 18.376 19.000 -0.155 0.000 0.810 161 A HN 0.421 nan 8.150 nan 0.000 0.445 162 L N -1.571 119.531 121.223 -0.201 0.000 2.027 162 L HA -0.006 4.333 4.340 -0.002 0.000 0.206 162 L C 2.079 178.842 176.870 -0.178 0.000 1.074 162 L CA 1.931 56.627 54.840 -0.241 0.000 0.745 162 L CB -0.791 41.109 42.059 -0.264 0.000 0.898 162 L HN 0.316 nan 8.230 nan 0.000 0.433 163 F N -0.040 119.920 119.950 0.017 0.000 2.293 163 F HA -0.120 4.406 4.527 -0.001 0.000 0.300 163 F C 2.221 178.049 175.800 0.047 0.000 1.086 163 F CA 0.915 58.970 58.000 0.092 0.000 1.375 163 F CB -0.401 38.720 39.000 0.202 0.000 1.045 163 F HN 0.028 nan 8.300 nan 0.000 0.516 164 K N 0.165 120.639 120.400 0.124 0.000 2.209 164 K HA -0.129 4.190 4.320 -0.002 0.000 0.204 164 K C 1.288 177.894 176.600 0.010 0.000 1.048 164 K CA 1.099 57.421 56.287 0.058 0.000 0.940 164 K CB -0.886 31.628 32.500 0.023 0.000 0.729 164 K HN 0.406 nan 8.250 nan 0.000 0.451 165 N N 0.119 118.794 118.700 -0.042 0.000 2.412 165 N HA -0.014 4.725 4.740 -0.002 0.000 0.184 165 N C -0.502 174.961 175.510 -0.078 0.000 1.101 165 N CA -0.230 52.776 53.050 -0.073 0.000 0.881 165 N CB 0.573 38.987 38.487 -0.122 0.000 0.969 165 N HN -0.169 nan 8.380 nan 0.000 0.459 166 V N 1.606 121.476 119.914 -0.072 0.000 2.439 166 V HA -0.015 4.104 4.120 -0.002 0.000 0.271 166 V C 1.252 177.353 176.094 0.012 0.000 1.040 166 V CA 0.412 62.673 62.300 -0.065 0.000 1.002 166 V CB 1.233 32.996 31.823 -0.100 0.000 1.000 166 V HN 0.252 nan 8.190 nan 0.000 0.477 167 E N 4.236 124.440 120.200 0.007 0.000 2.122 167 E HA 0.050 4.399 4.350 -0.002 0.000 0.190 167 E C -0.013 176.617 176.600 0.051 0.000 0.977 167 E CA 0.593 57.011 56.400 0.030 0.000 0.820 167 E CB 0.613 30.330 29.700 0.028 0.000 0.770 167 E HN 0.544 nan 8.360 nan 0.000 0.462 168 V N 1.621 121.569 119.914 0.057 0.000 2.686 168 V HA 0.286 4.405 4.120 -0.002 0.000 0.306 168 V C -0.712 175.434 176.094 0.087 0.000 1.065 168 V CA -0.639 61.704 62.300 0.072 0.000 0.894 168 V CB 1.936 33.800 31.823 0.067 0.000 1.004 168 V HN 0.129 nan 8.190 nan 0.000 0.424 169 L N 4.498 125.787 121.223 0.109 0.000 2.321 169 L HA 0.449 4.787 4.340 -0.002 0.000 0.272 169 L C -0.111 176.821 176.870 0.103 0.000 1.050 169 L CA -0.292 54.627 54.840 0.131 0.000 0.893 169 L CB 0.750 42.925 42.059 0.193 0.000 1.272 169 L HN 0.662 nan 8.230 nan 0.000 0.435 170 D N 0.579 121.033 120.400 0.089 0.000 2.357 170 D HA 0.020 4.659 4.640 -0.002 0.000 0.242 170 D C 1.105 177.451 176.300 0.077 0.000 1.153 170 D CA 0.128 54.176 54.000 0.080 0.000 0.918 170 D CB 1.766 42.614 40.800 0.081 0.000 1.181 170 D HN 0.477 nan 8.370 nan 0.000 0.435 171 S N 0.228 115.970 115.700 0.070 0.000 2.461 171 S HA 0.096 4.565 4.470 -0.002 0.000 0.228 171 S C 0.819 175.464 174.600 0.075 0.000 1.005 171 S CA 0.133 58.369 58.200 0.061 0.000 0.942 171 S CB 0.307 63.538 63.200 0.053 0.000 0.776 171 S HN 0.534 nan 8.310 nan 0.000 0.514 172 G N -0.903 107.956 108.800 0.099 0.000 2.612 172 G HA2 0.667 4.626 3.960 -0.002 0.000 0.298 172 G HA3 0.667 4.626 3.960 -0.002 0.000 0.298 172 G C 0.532 175.532 174.900 0.167 0.000 1.336 172 G CA -0.350 44.835 45.100 0.142 0.000 0.953 172 G HN 0.300 nan 8.290 nan 0.000 0.482 173 A N 0.834 123.805 122.820 0.252 0.000 1.972 173 A HA -0.045 4.273 4.320 -0.002 0.000 0.219 173 A C 2.274 179.987 177.584 0.215 0.000 1.169 173 A CA 2.001 54.215 52.037 0.295 0.000 0.635 173 A CB -0.243 19.111 19.000 0.591 0.000 0.810 173 A HN 0.565 nan 8.150 nan 0.000 0.446 174 R N 0.147 120.748 120.500 0.168 0.000 2.115 174 R HA 0.002 4.340 4.340 -0.002 0.000 0.226 174 R C 2.075 178.426 176.300 0.086 0.000 1.100 174 R CA 1.701 57.862 56.100 0.102 0.000 0.980 174 R CB -1.275 29.059 30.300 0.057 0.000 0.875 174 R HN 0.351 nan 8.270 nan 0.000 0.445 175 G N -0.739 108.117 108.800 0.093 0.000 2.421 175 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 175 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 175 G C 1.499 176.449 174.900 0.083 0.000 1.171 175 G CA 0.929 46.076 45.100 0.079 0.000 0.775 175 G HN 0.398 nan 8.290 nan 0.000 0.543 176 S N 0.258 116.014 115.700 0.093 0.000 2.359 176 S HA -0.133 4.336 4.470 -0.002 0.000 0.224 176 S C 2.563 177.211 174.600 0.081 0.000 1.035 176 S CA 1.800 60.050 58.200 0.083 0.000 1.018 176 S CB -0.503 62.742 63.200 0.076 0.000 0.876 176 S HN 0.464 nan 8.310 nan 0.000 0.448 177 T N 2.726 117.325 114.554 0.075 0.000 2.746 177 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 177 T C 1.712 176.454 174.700 0.069 0.000 1.039 177 T CA 1.164 63.296 62.100 0.054 0.000 1.142 177 T CB -0.412 68.478 68.868 0.037 0.000 0.866 177 T HN 0.293 nan 8.240 nan 0.000 0.444 178 N N 0.796 119.534 118.700 0.063 0.000 2.142 178 N HA -0.052 4.686 4.740 -0.002 0.000 0.186 178 N C 2.101 177.651 175.510 0.066 0.000 1.023 178 N CA 1.204 54.287 53.050 0.054 0.000 0.852 178 N CB -0.824 37.691 38.487 0.047 0.000 0.998 178 N HN 0.326 nan 8.380 nan 0.000 0.424 179 T N 0.812 115.416 114.554 0.084 0.000 2.684 179 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 179 T C 1.640 176.409 174.700 0.116 0.000 1.036 179 T CA 0.928 63.082 62.100 0.089 0.000 1.148 179 T CB -0.389 68.537 68.868 0.095 0.000 0.863 179 T HN 0.178 nan 8.240 nan 0.000 0.436 180 F N 1.300 121.232 119.950 -0.029 0.000 2.074 180 F HA -0.042 4.483 4.527 -0.002 0.000 0.293 180 F C 2.279 178.053 175.800 -0.042 0.000 1.116 180 F CA 0.928 58.900 58.000 -0.048 0.000 1.212 180 F CB -0.555 38.380 39.000 -0.109 0.000 0.998 180 F HN -0.108 nan 8.300 nan 0.000 0.471 181 V N -0.201 119.709 119.914 -0.006 0.000 2.302 181 V HA -0.175 3.944 4.120 -0.002 0.000 0.243 181 V C 2.218 178.336 176.094 0.040 0.000 1.036 181 V CA 2.055 64.302 62.300 -0.088 0.000 1.020 181 V CB -0.528 31.205 31.823 -0.149 0.000 0.657 181 V HN 0.247 nan 8.190 nan 0.000 0.453 182 E N 0.429 120.648 120.200 0.032 0.000 2.086 182 E HA -0.052 4.297 4.350 -0.002 0.000 0.190 182 E C 2.281 178.893 176.600 0.021 0.000 0.975 182 E CA 1.130 57.552 56.400 0.037 0.000 0.813 182 E CB -0.096 29.625 29.700 0.035 0.000 0.768 182 E HN 0.408 nan 8.360 nan 0.000 0.457 183 R N -1.012 119.497 120.500 0.014 0.000 2.300 183 R HA 0.199 4.538 4.340 -0.002 0.000 0.199 183 R C 0.797 177.087 176.300 -0.017 0.000 0.920 183 R CA 0.543 56.647 56.100 0.006 0.000 1.046 183 R CB 0.291 30.603 30.300 0.020 0.000 0.984 183 R HN 0.247 nan 8.270 nan 0.000 0.493 184 G N 2.021 110.791 108.800 -0.051 0.000 2.249 184 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.273 184 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.273 184 G C 0.016 174.855 174.900 -0.101 0.000 1.036 184 G CA 0.150 45.185 45.100 -0.108 0.000 0.824 184 G HN 0.244 nan 8.290 nan 0.000 0.504 185 I N 0.430 120.967 120.570 -0.055 0.000 2.359 185 I HA 0.635 4.804 4.170 -0.002 0.000 0.294 185 I C 0.925 177.089 176.117 0.077 0.000 0.987 185 I CA 0.335 61.639 61.300 0.007 0.000 1.225 185 I CB 1.629 39.652 38.000 0.039 0.000 1.366 185 I HN 0.859 nan 8.210 nan 0.000 0.466 186 G N 4.572 113.424 108.800 0.087 0.000 2.650 186 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.686 186 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.686 186 G C -0.357 174.691 174.900 0.246 0.000 1.205 186 G CA -0.638 44.575 45.100 0.190 0.000 0.781 186 G HN 0.616 nan 8.290 nan 0.000 0.648 187 D N -1.198 119.327 120.400 0.209 0.000 2.323 187 D HA 0.197 4.836 4.640 -0.002 0.000 0.218 187 D C 1.088 177.561 176.300 0.289 0.000 0.973 187 D CA 1.509 55.629 54.000 0.199 0.000 0.890 187 D CB 1.143 41.972 40.800 0.048 0.000 1.011 187 D HN 0.751 nan 8.370 nan 0.000 0.499 188 V N 1.220 121.185 119.914 0.085 0.000 2.808 188 V HA 0.429 4.548 4.120 -0.002 0.000 0.308 188 V C -1.920 173.891 176.094 -0.473 0.000 1.099 188 V CA -0.965 61.195 62.300 -0.232 0.000 0.920 188 V CB 2.453 34.087 31.823 -0.314 0.000 1.014 188 V HN -0.063 nan 8.190 nan 0.000 0.425 189 L N 7.367 128.091 121.223 -0.831 0.000 2.296 189 L HA 0.653 4.992 4.340 -0.002 0.000 0.286 189 L C -0.449 176.210 176.870 -0.353 0.000 1.023 189 L CA 0.051 54.481 54.840 -0.683 0.000 0.812 189 L CB 1.339 42.782 42.059 -1.025 0.000 1.223 189 L HN 0.637 nan 8.230 nan 0.000 0.421 190 I N 6.093 126.534 120.570 -0.215 0.000 2.294 190 I HA 0.445 4.614 4.170 -0.002 0.000 0.295 190 I C 0.367 176.462 176.117 -0.036 0.000 1.098 190 I CA -0.045 61.225 61.300 -0.050 0.000 1.277 190 I CB 0.428 38.440 38.000 0.019 0.000 1.434 190 I HN 0.793 nan 8.210 nan 0.000 0.498 191 A N 6.379 129.185 122.820 -0.024 0.000 2.354 191 A HA 0.597 4.916 4.320 -0.002 0.000 0.321 191 A C -1.188 176.437 177.584 0.069 0.000 1.125 191 A CA -0.570 51.471 52.037 0.006 0.000 0.799 191 A CB 0.646 19.627 19.000 -0.032 0.000 1.293 191 A HN 0.668 nan 8.150 nan 0.000 0.452 192 W N 0.705 122.030 121.300 0.042 0.000 2.181 192 W HA 0.190 4.849 4.660 -0.002 0.000 0.335 192 W C 1.503 178.009 176.519 -0.023 0.000 1.310 192 W CA 0.596 57.969 57.345 0.045 0.000 1.226 192 W CB 0.704 30.223 29.460 0.098 0.000 1.155 192 W HN 0.987 nan 8.180 nan 0.000 0.565 193 E N 2.063 122.411 120.200 0.246 0.000 2.130 193 E HA -0.363 3.986 4.350 -0.002 0.000 0.196 193 E C 1.851 178.476 176.600 0.042 0.000 0.998 193 E CA 1.861 58.325 56.400 0.106 0.000 0.806 193 E CB -0.100 29.664 29.700 0.107 0.000 0.738 193 E HN 0.612 nan 8.360 nan 0.000 0.459 194 N N 0.494 119.187 118.700 -0.012 0.000 2.166 194 N HA -0.214 4.525 4.740 -0.002 0.000 0.186 194 N C 1.453 176.885 175.510 -0.130 0.000 1.019 194 N CA 1.130 54.046 53.050 -0.223 0.000 0.856 194 N CB -0.422 37.571 38.487 -0.824 0.000 0.993 194 N HN 0.224 nan 8.380 nan 0.000 0.426 195 E N 1.271 121.457 120.200 -0.023 0.000 2.072 195 E HA -0.023 4.326 4.350 -0.002 0.000 0.191 195 E C 2.135 178.691 176.600 -0.073 0.000 0.985 195 E CA 1.050 57.445 56.400 -0.008 0.000 0.801 195 E CB -0.321 29.437 29.700 0.096 0.000 0.750 195 E HN 0.529 nan 8.360 nan 0.000 0.452 196 A N 1.343 124.118 122.820 -0.075 0.000 1.902 196 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 196 A C 2.368 179.834 177.584 -0.198 0.000 1.181 196 A CA 1.063 53.029 52.037 -0.119 0.000 0.623 196 A CB -0.689 18.259 19.000 -0.087 0.000 0.818 196 A HN 0.153 nan 8.150 nan 0.000 0.443 197 L N -1.134 119.911 121.223 -0.297 0.000 2.093 197 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 197 L C 2.532 178.905 176.870 -0.829 0.000 1.085 197 L CA 0.965 55.434 54.840 -0.619 0.000 0.755 197 L CB -0.466 41.134 42.059 -0.764 0.000 0.904 197 L HN 0.467 nan 8.230 nan 0.000 0.435 198 L N 0.235 121.129 121.223 -0.548 0.000 2.046 198 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 198 L C 2.608 179.391 176.870 -0.145 0.000 1.077 198 L CA 1.961 56.657 54.840 -0.240 0.000 0.747 198 L CB -0.617 41.444 42.059 0.003 0.000 0.896 198 L HN 0.131 nan 8.230 nan 0.000 0.432 199 A N -1.108 121.630 122.820 -0.136 0.000 1.902 199 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 199 A C 2.342 179.939 177.584 0.021 0.000 1.181 199 A CA 2.212 54.205 52.037 -0.072 0.000 0.623 199 A CB -1.317 17.580 19.000 -0.172 0.000 0.818 199 A HN 0.616 nan 8.150 nan 0.000 0.443 200 T N -3.097 111.436 114.554 -0.035 0.000 3.023 200 T HA 0.009 4.358 4.350 -0.002 0.000 0.266 200 T C 1.305 175.983 174.700 -0.036 0.000 1.093 200 T CA 1.469 63.581 62.100 0.020 0.000 1.129 200 T CB -0.396 68.460 68.868 -0.020 0.000 0.899 200 T HN 0.524 nan 8.240 nan 0.000 0.491 201 N N 0.368 118.999 118.700 -0.115 0.000 2.454 201 N HA 0.186 4.925 4.740 -0.002 0.000 0.177 201 N C 1.840 177.361 175.510 0.019 0.000 1.049 201 N CA 0.440 53.451 53.050 -0.065 0.000 0.887 201 N CB 0.507 38.917 38.487 -0.128 0.000 1.095 201 N HN 0.502 nan 8.380 nan 0.000 0.446 202 E N 0.009 120.226 120.200 0.029 0.000 3.100 202 E HA 0.196 4.545 4.350 -0.002 0.000 0.191 202 E C 1.178 177.816 176.600 0.063 0.000 1.097 202 E CA -0.052 56.383 56.400 0.059 0.000 1.339 202 E CB 0.106 29.855 29.700 0.081 0.000 1.330 202 E HN 0.045 nan 8.360 nan 0.000 0.511 203 L N 0.813 122.073 121.223 0.061 0.000 2.551 203 L HA 0.007 4.346 4.340 -0.002 0.000 0.230 203 L C 0.842 177.802 176.870 0.150 0.000 1.163 203 L CA 1.074 55.961 54.840 0.078 0.000 0.826 203 L CB -0.478 41.606 42.059 0.042 0.000 0.943 203 L HN 0.255 nan 8.230 nan 0.000 0.452 204 G N 0.597 109.507 108.800 0.183 0.000 3.705 204 G HA2 0.043 4.002 3.960 -0.002 0.000 0.237 204 G HA3 0.043 4.002 3.960 -0.002 0.000 0.237 204 G C -0.364 174.633 174.900 0.163 0.000 3.926 204 G CA -0.872 44.367 45.100 0.233 0.000 0.492 204 G HN 0.134 nan 8.290 nan 0.000 0.257 205 K N 1.110 121.553 120.400 0.072 0.000 2.414 205 K HA 0.340 4.659 4.320 -0.002 0.000 0.272 205 K C 0.103 176.684 176.600 -0.031 0.000 0.993 205 K CA 0.194 56.498 56.287 0.029 0.000 0.964 205 K CB 0.911 33.419 32.500 0.014 0.000 0.925 205 K HN 0.259 nan 8.250 nan 0.000 0.487 206 D N 0.627 121.000 120.400 -0.045 0.000 3.046 206 D HA -0.188 4.450 4.640 -0.002 0.000 0.210 206 D C 0.334 176.524 176.300 -0.183 0.000 1.124 206 D CA 1.439 55.386 54.000 -0.087 0.000 0.986 206 D CB -0.719 40.039 40.800 -0.071 0.000 1.118 206 D HN 0.702 nan 8.370 nan 0.000 0.416 207 K N -1.002 119.201 120.400 -0.327 0.000 2.399 207 K HA 0.187 4.506 4.320 -0.002 0.000 0.196 207 K C 0.415 176.436 176.600 -0.966 0.000 1.117 207 K CA 0.425 56.283 56.287 -0.714 0.000 0.965 207 K CB 0.723 32.565 32.500 -1.098 0.000 0.983 207 K HN -0.020 nan 8.250 nan 0.000 0.531 208 F N 1.313 121.271 119.950 0.014 0.000 2.593 208 F HA 0.383 4.910 4.527 -0.001 0.000 0.320 208 F C -0.428 175.390 175.800 0.029 0.000 1.060 208 F CA -1.129 56.904 58.000 0.055 0.000 0.940 208 F CB 1.653 40.715 39.000 0.103 0.000 1.268 208 F HN -0.231 nan 8.300 nan 0.000 0.475 209 E N 1.645 121.995 120.200 0.250 0.000 2.314 209 E HA 0.517 4.866 4.350 -0.002 0.000 0.272 209 E C -1.280 175.382 176.600 0.102 0.000 0.884 209 E CA -0.741 55.735 56.400 0.126 0.000 0.753 209 E CB 3.109 32.859 29.700 0.083 0.000 1.213 209 E HN 0.396 nan 8.360 nan 0.000 0.432 210 I N 1.842 122.438 120.570 0.043 0.000 2.428 210 I HA 0.202 4.371 4.170 -0.002 0.000 0.289 210 I C -0.351 175.764 176.117 -0.003 0.000 1.019 210 I CA -0.860 60.441 61.300 0.001 0.000 1.351 210 I CB 1.213 39.189 38.000 -0.041 0.000 1.412 210 I HN 0.168 nan 8.210 nan 0.000 0.513 211 V N 4.969 124.872 119.914 -0.019 0.000 2.357 211 V HA 0.240 4.359 4.120 -0.002 0.000 0.284 211 V C 0.075 176.035 176.094 -0.224 0.000 1.018 211 V CA -0.518 61.761 62.300 -0.034 0.000 0.841 211 V CB 1.579 33.452 31.823 0.083 0.000 0.991 211 V HN 0.723 nan 8.190 nan 0.000 0.437 212 T N 8.263 122.709 114.554 -0.180 0.000 2.743 212 T HA 0.368 4.717 4.350 -0.002 0.000 0.293 212 T C -2.078 172.447 174.700 -0.292 0.000 0.945 212 T CA -0.724 61.226 62.100 -0.249 0.000 1.030 212 T CB 1.269 70.072 68.868 -0.109 0.000 0.912 212 T HN 0.529 nan 8.240 nan 0.000 0.483 213 P HA 0.177 nan 4.420 nan 0.000 0.275 213 P C 0.921 178.218 177.300 -0.005 0.000 1.266 213 P CA -0.495 62.399 63.100 -0.344 0.000 0.793 213 P CB 0.602 31.880 31.700 -0.704 0.000 1.074 214 S N -1.071 114.735 115.700 0.177 0.000 2.402 214 S HA -0.107 4.362 4.470 -0.002 0.000 0.229 214 S C 0.579 175.351 174.600 0.287 0.000 1.021 214 S CA 0.588 58.935 58.200 0.245 0.000 0.974 214 S CB -0.675 62.727 63.200 0.335 0.000 0.800 214 S HN 0.742 nan 8.310 nan 0.000 0.484 215 E N -1.122 119.329 120.200 0.418 0.000 2.412 215 E HA 0.745 5.094 4.350 -0.002 0.000 0.279 215 E C -1.017 175.868 176.600 0.475 0.000 0.984 215 E CA -0.985 55.670 56.400 0.425 0.000 0.788 215 E CB 1.520 31.572 29.700 0.587 0.000 1.277 215 E HN 0.007 nan 8.360 nan 0.000 0.455 216 S N 0.656 116.477 115.700 0.201 0.000 2.790 216 S HA 0.571 5.040 4.470 -0.002 0.000 0.292 216 S C -1.523 172.674 174.600 -0.672 0.000 1.197 216 S CA -0.811 57.395 58.200 0.009 0.000 0.851 216 S CB 1.266 64.524 63.200 0.096 0.000 1.217 216 S HN 0.596 nan 8.310 nan 0.000 0.526 217 I N 1.836 122.083 120.570 -0.539 0.000 2.607 217 I HA 0.552 4.721 4.170 -0.002 0.000 0.305 217 I C -0.954 174.974 176.117 -0.316 0.000 0.995 217 I CA -1.026 59.882 61.300 -0.653 0.000 1.148 217 I CB 1.369 39.224 38.000 -0.241 0.000 1.323 217 I HN 0.598 nan 8.210 nan 0.000 0.461 218 L N 7.439 128.520 121.223 -0.235 0.000 2.315 218 L HA 0.523 4.862 4.340 -0.002 0.000 0.283 218 L C -0.200 176.440 176.870 -0.384 0.000 1.089 218 L CA 0.215 54.939 54.840 -0.193 0.000 0.833 218 L CB 0.555 42.573 42.059 -0.069 0.000 1.170 218 L HN 0.612 nan 8.230 nan 0.000 0.442 219 A N 5.041 127.504 122.820 -0.596 0.000 2.290 219 A HA 0.594 4.913 4.320 -0.002 0.000 0.310 219 A C -0.217 177.063 177.584 -0.506 0.000 1.202 219 A CA -0.467 50.804 52.037 -1.277 0.000 0.837 219 A CB 0.277 18.590 19.000 -1.145 0.000 1.139 219 A HN 0.774 nan 8.150 nan 0.000 0.509 220 E N 3.061 123.086 120.200 -0.293 0.000 2.593 220 E HA 0.261 4.610 4.350 -0.002 0.000 0.232 220 E C -2.741 173.974 176.600 0.191 0.000 1.026 220 E CA -1.673 54.759 56.400 0.054 0.000 0.772 220 E CB 1.438 31.243 29.700 0.176 0.000 1.310 220 E HN 0.436 nan 8.360 nan 0.000 0.413 221 P HA -0.016 nan 4.420 nan 0.000 0.268 221 P C -0.547 176.702 177.300 -0.085 0.000 1.205 221 P CA 0.081 63.144 63.100 -0.062 0.000 0.771 221 P CB 0.737 32.304 31.700 -0.221 0.000 0.858 222 T N -0.724 113.825 114.554 -0.008 0.000 2.893 222 T HA 0.676 5.025 4.350 -0.002 0.000 0.291 222 T C -0.220 174.498 174.700 0.031 0.000 1.028 222 T CA -0.827 61.317 62.100 0.074 0.000 0.995 222 T CB 1.135 70.164 68.868 0.268 0.000 1.051 222 T HN 0.250 nan 8.240 nan 0.000 0.470 223 V N -0.784 119.178 119.914 0.081 0.000 2.919 223 V HA 1.000 5.119 4.120 -0.002 0.000 0.316 223 V C -0.274 175.872 176.094 0.087 0.000 1.077 223 V CA -0.672 61.649 62.300 0.035 0.000 0.977 223 V CB 1.508 33.346 31.823 0.024 0.000 1.039 223 V HN 1.260 nan 8.190 nan 0.000 0.441 224 S N 1.390 117.078 115.700 -0.019 0.000 2.552 224 S HA 0.610 5.079 4.470 -0.002 0.000 0.272 224 S C -1.109 173.462 174.600 -0.048 0.000 1.150 224 S CA -0.380 57.816 58.200 -0.007 0.000 0.849 224 S CB 1.820 64.896 63.200 -0.205 0.000 1.113 224 S HN 1.102 nan 8.310 nan 0.000 0.458 225 V N 3.144 123.058 119.914 0.000 0.000 2.686 225 V HA 0.320 4.439 4.120 -0.002 0.000 0.295 225 V C 0.032 176.087 176.094 -0.065 0.000 1.055 225 V CA -0.292 61.993 62.300 -0.025 0.000 1.050 225 V CB 1.560 33.389 31.823 0.009 0.000 0.984 225 V HN 0.672 nan 8.190 nan 0.000 0.482 226 V N 5.164 125.027 119.914 -0.085 0.000 2.304 226 V HA 0.142 4.261 4.120 -0.002 0.000 0.262 226 V C 1.099 177.155 176.094 -0.064 0.000 1.061 226 V CA -0.240 62.000 62.300 -0.099 0.000 0.872 226 V CB 0.402 32.156 31.823 -0.116 0.000 1.077 226 V HN 0.938 nan 8.190 nan 0.000 0.480 227 D N 3.237 123.610 120.400 -0.046 0.000 2.126 227 D HA -0.238 4.401 4.640 -0.002 0.000 0.190 227 D C 1.813 178.096 176.300 -0.029 0.000 1.001 227 D CA 1.585 55.571 54.000 -0.023 0.000 0.841 227 D CB 0.349 41.146 40.800 -0.005 0.000 0.949 227 D HN 0.377 nan 8.370 nan 0.000 0.446 228 K N 0.452 120.830 120.400 -0.037 0.000 2.147 228 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 228 K C 2.057 178.634 176.600 -0.039 0.000 1.049 228 K CA 0.278 56.544 56.287 -0.035 0.000 0.936 228 K CB -0.202 32.275 32.500 -0.039 0.000 0.722 228 K HN 0.003 nan 8.250 nan 0.000 0.446 229 V N 0.073 119.957 119.914 -0.050 0.000 2.346 229 V HA -0.179 3.940 4.120 -0.002 0.000 0.244 229 V C 2.120 178.186 176.094 -0.047 0.000 1.037 229 V CA 1.551 63.819 62.300 -0.054 0.000 1.029 229 V CB -0.361 31.419 31.823 -0.071 0.000 0.663 229 V HN 0.259 nan 8.190 nan 0.000 0.454 230 V N -0.957 118.929 119.914 -0.047 0.000 2.490 230 V HA -0.233 3.885 4.120 -0.002 0.000 0.250 230 V C 2.035 178.115 176.094 -0.023 0.000 1.061 230 V CA 2.139 64.416 62.300 -0.038 0.000 1.064 230 V CB -0.927 30.874 31.823 -0.035 0.000 0.670 230 V HN 0.618 nan 8.190 nan 0.000 0.461 231 E N 0.414 120.603 120.200 -0.019 0.000 2.274 231 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 231 E C 2.160 178.753 176.600 -0.012 0.000 0.996 231 E CA 1.204 57.598 56.400 -0.010 0.000 0.840 231 E CB -0.066 29.629 29.700 -0.008 0.000 0.772 231 E HN 0.772 nan 8.360 nan 0.000 0.491 232 K N 1.124 121.513 120.400 -0.019 0.000 2.168 232 K HA -0.001 4.318 4.320 -0.002 0.000 0.201 232 K C 1.564 178.153 176.600 -0.019 0.000 1.049 232 K CA 0.652 56.928 56.287 -0.019 0.000 0.974 232 K CB 0.280 32.766 32.500 -0.023 0.000 0.792 232 K HN -0.142 nan 8.250 nan 0.000 0.463 233 K N 0.743 121.128 120.400 -0.025 0.000 2.426 233 K HA -0.047 4.272 4.320 -0.002 0.000 0.193 233 K C -0.380 176.210 176.600 -0.017 0.000 1.028 233 K CA 0.604 56.876 56.287 -0.025 0.000 1.047 233 K CB 0.185 32.661 32.500 -0.040 0.000 0.821 233 K HN 0.206 nan 8.250 nan 0.000 0.513 234 D N 1.188 121.582 120.400 -0.010 0.000 2.705 234 D HA -0.126 4.513 4.640 -0.002 0.000 0.240 234 D C -0.151 176.151 176.300 0.003 0.000 1.137 234 D CA 1.321 55.322 54.000 0.002 0.000 0.677 234 D CB -1.196 39.609 40.800 0.009 0.000 1.049 234 D HN 0.399 nan 8.370 nan 0.000 0.427 235 T N -2.952 111.595 114.554 -0.012 0.000 3.231 235 T HA 0.177 4.525 4.350 -0.002 0.000 0.292 235 T C 1.343 176.027 174.700 -0.027 0.000 1.001 235 T CA -0.074 62.010 62.100 -0.026 0.000 0.920 235 T CB 0.648 69.479 68.868 -0.061 0.000 1.140 235 T HN 0.157 nan 8.240 nan 0.000 0.525 236 K N 1.808 122.206 120.400 -0.003 0.000 2.026 236 K HA -0.016 4.303 4.320 -0.002 0.000 0.208 236 K C 2.401 179.013 176.600 0.020 0.000 1.048 236 K CA 1.537 57.827 56.287 0.005 0.000 0.929 236 K CB -0.681 31.829 32.500 0.017 0.000 0.713 236 K HN 0.431 nan 8.250 nan 0.000 0.439 237 A N 0.942 123.795 122.820 0.054 0.000 1.892 237 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 237 A C 2.291 179.897 177.584 0.038 0.000 1.188 237 A CA 2.058 54.160 52.037 0.108 0.000 0.631 237 A CB -0.945 18.167 19.000 0.186 0.000 0.822 237 A HN 0.262 nan 8.150 nan 0.000 0.447 238 V N -0.592 119.272 119.914 -0.083 0.000 2.453 238 V HA -0.027 4.091 4.120 -0.002 0.000 0.247 238 V C 2.707 178.644 176.094 -0.261 0.000 1.048 238 V CA 2.087 64.151 62.300 -0.394 0.000 1.049 238 V CB -0.616 30.943 31.823 -0.440 0.000 0.672 238 V HN 0.609 nan 8.190 nan 0.000 0.457 239 A N -0.556 122.174 122.820 -0.150 0.000 1.873 239 A HA -0.241 4.078 4.320 -0.002 0.000 0.215 239 A C 2.188 179.756 177.584 -0.027 0.000 1.186 239 A CA 1.920 53.888 52.037 -0.115 0.000 0.616 239 A CB -0.677 18.265 19.000 -0.097 0.000 0.823 239 A HN 0.687 nan 8.150 nan 0.000 0.442 240 E N -0.178 120.024 120.200 0.003 0.000 2.058 240 E HA -0.156 4.192 4.350 -0.002 0.000 0.194 240 E C 2.140 178.793 176.600 0.087 0.000 0.997 240 E CA 1.193 57.627 56.400 0.056 0.000 0.801 240 E CB -0.266 29.478 29.700 0.073 0.000 0.746 240 E HN 0.542 nan 8.360 nan 0.000 0.450 241 A N 0.107 122.979 122.820 0.086 0.000 1.902 241 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 241 A C 2.050 179.706 177.584 0.120 0.000 1.181 241 A CA 1.538 53.701 52.037 0.209 0.000 0.623 241 A CB -0.938 18.208 19.000 0.243 0.000 0.818 241 A HN 0.584 nan 8.150 nan 0.000 0.443 242 Y N 0.618 120.654 120.300 -0.440 0.000 2.145 242 Y HA -0.183 4.366 4.550 -0.002 0.000 0.286 242 Y C 1.958 177.730 175.900 -0.213 0.000 1.145 242 Y CA 1.993 59.543 58.100 -0.917 0.000 1.148 242 Y CB -0.239 37.713 38.460 -0.847 0.000 0.981 242 Y HN 0.223 nan 8.280 nan 0.000 0.507 243 L N -0.200 121.005 121.223 -0.030 0.000 2.072 243 L HA -0.184 4.155 4.340 -0.002 0.000 0.205 243 L C 2.405 179.367 176.870 0.153 0.000 1.079 243 L CA 1.473 56.318 54.840 0.008 0.000 0.752 243 L CB -0.579 41.537 42.059 0.095 0.000 0.906 243 L HN 0.102 nan 8.230 nan 0.000 0.436 244 K N -0.572 119.951 120.400 0.206 0.000 2.103 244 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 244 K C 2.068 178.892 176.600 0.374 0.000 1.048 244 K CA 1.456 57.914 56.287 0.285 0.000 0.930 244 K CB -0.244 32.385 32.500 0.215 0.000 0.716 244 K HN 0.148 nan 8.250 nan 0.000 0.444 245 Y N 1.464 121.888 120.300 0.206 0.000 2.497 245 Y HA -0.091 4.458 4.550 -0.002 0.000 0.292 245 Y C 1.544 177.555 175.900 0.184 0.000 1.137 245 Y CA 0.759 59.000 58.100 0.236 0.000 1.285 245 Y CB -0.057 38.624 38.460 0.369 0.000 0.991 245 Y HN -0.012 nan 8.280 nan 0.000 0.556 246 L N -1.369 119.875 121.223 0.035 0.000 2.265 246 L HA -0.241 4.098 4.340 -0.002 0.000 0.215 246 L C 1.189 177.897 176.870 -0.271 0.000 1.117 246 L CA 1.147 55.803 54.840 -0.306 0.000 0.782 246 L CB -0.457 41.312 42.059 -0.484 0.000 0.914 246 L HN 0.244 nan 8.230 nan 0.000 0.441 247 Y N -0.841 119.395 120.300 -0.107 0.000 2.466 247 Y HA 0.061 4.610 4.550 -0.002 0.000 0.272 247 Y C 1.797 177.634 175.900 -0.104 0.000 1.169 247 Y CA -0.403 57.650 58.100 -0.079 0.000 1.285 247 Y CB -0.217 38.225 38.460 -0.030 0.000 1.078 247 Y HN 0.092 nan 8.280 nan 0.000 0.523 248 S N 0.075 115.732 115.700 -0.072 0.000 2.593 248 S HA 0.104 4.573 4.470 -0.002 0.000 0.269 248 S C -1.807 172.687 174.600 -0.176 0.000 1.334 248 S CA -1.137 56.950 58.200 -0.189 0.000 1.015 248 S CB 1.313 64.174 63.200 -0.564 0.000 0.912 248 S HN -0.073 nan 8.310 nan 0.000 0.541 249 P HA -0.127 nan 4.420 nan 0.000 0.216 249 P C 1.410 178.658 177.300 -0.088 0.000 1.150 249 P CA 1.359 64.425 63.100 -0.056 0.000 0.837 249 P CB 0.064 31.757 31.700 -0.012 0.000 0.786 250 E N -0.515 119.588 120.200 -0.163 0.000 2.047 250 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 250 E C 2.195 178.718 176.600 -0.127 0.000 0.987 250 E CA 1.363 57.689 56.400 -0.122 0.000 0.799 250 E CB -0.926 28.733 29.700 -0.069 0.000 0.752 250 E HN 0.120 nan 8.360 nan 0.000 0.449 251 G N 0.619 109.270 108.800 -0.249 0.000 2.418 251 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.217 251 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.217 251 G C 1.566 176.364 174.900 -0.169 0.000 1.158 251 G CA 0.533 45.558 45.100 -0.124 0.000 0.771 251 G HN 0.191 nan 8.290 nan 0.000 0.545 252 Q N 0.116 119.820 119.800 -0.160 0.000 2.084 252 Q HA -0.108 4.230 4.340 -0.002 0.000 0.202 252 Q C 2.352 178.276 176.000 -0.127 0.000 0.978 252 Q CA 1.578 57.302 55.803 -0.130 0.000 0.844 252 Q CB -0.283 28.413 28.738 -0.070 0.000 0.898 252 Q HN 0.752 nan 8.270 nan 0.000 0.426 253 E N 0.497 120.643 120.200 -0.091 0.000 2.072 253 E HA -0.126 4.222 4.350 -0.002 0.000 0.191 253 E C 2.018 178.497 176.600 -0.201 0.000 0.985 253 E CA 0.630 56.974 56.400 -0.093 0.000 0.801 253 E CB -0.060 29.654 29.700 0.024 0.000 0.750 253 E HN 0.297 nan 8.360 nan 0.000 0.452 254 I N 0.871 121.357 120.570 -0.140 0.000 2.226 254 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 254 I C 2.527 178.492 176.117 -0.253 0.000 1.100 254 I CA 0.972 62.182 61.300 -0.149 0.000 1.374 254 I CB -0.355 37.631 38.000 -0.022 0.000 1.057 254 I HN 0.222 nan 8.210 nan 0.000 0.413 255 A N 0.869 123.520 122.820 -0.282 0.000 1.865 255 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 255 A C 2.575 180.009 177.584 -0.250 0.000 1.191 255 A CA 2.061 53.892 52.037 -0.343 0.000 0.623 255 A CB -1.040 17.727 19.000 -0.388 0.000 0.826 255 A HN 0.422 nan 8.150 nan 0.000 0.444 256 A N -0.259 122.383 122.820 -0.297 0.000 1.892 256 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 256 A C 2.102 179.315 177.584 -0.619 0.000 1.188 256 A CA 2.085 53.905 52.037 -0.361 0.000 0.631 256 A CB -0.529 18.130 19.000 -0.568 0.000 0.822 256 A HN 0.563 nan 8.150 nan 0.000 0.447 257 K N -0.570 119.385 120.400 -0.741 0.000 2.147 257 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 257 K C 0.806 176.881 176.600 -0.875 0.000 1.049 257 K CA 1.566 57.439 56.287 -0.689 0.000 0.936 257 K CB -0.212 32.041 32.500 -0.412 0.000 0.722 257 K HN 0.550 nan 8.250 nan 0.000 0.446 258 N N -0.223 118.083 118.700 -0.658 0.000 2.313 258 N HA 0.090 4.829 4.740 -0.002 0.000 0.207 258 N C -1.003 174.167 175.510 -0.567 0.000 1.141 258 N CA -0.024 52.662 53.050 -0.607 0.000 0.830 258 N CB 0.251 38.625 38.487 -0.187 0.000 1.008 258 N HN 0.012 nan 8.380 nan 0.000 0.481 259 F N -2.126 117.727 119.950 -0.160 0.000 2.965 259 F HA -0.257 4.269 4.527 -0.002 0.000 0.287 259 F C -0.912 174.754 175.800 -0.223 0.000 0.790 259 F CA -0.180 57.739 58.000 -0.135 0.000 1.279 259 F CB -2.968 35.893 39.000 -0.232 0.000 1.409 259 F HN 0.029 nan 8.300 nan 0.000 0.446 260 Y N -0.106 120.183 120.300 -0.017 0.000 2.387 260 Y HA 0.601 5.150 4.550 -0.001 0.000 0.336 260 Y C 1.124 176.832 175.900 -0.319 0.000 1.067 260 Y CA -1.289 56.644 58.100 -0.278 0.000 1.114 260 Y CB 0.961 38.911 38.460 -0.850 0.000 1.208 260 Y HN -0.091 nan 8.280 nan 0.000 0.458 261 R N 4.593 124.907 120.500 -0.310 0.000 2.316 261 R HA 0.208 4.547 4.340 -0.002 0.000 0.314 261 R C -2.507 173.677 176.300 -0.192 0.000 1.069 261 R CA -1.638 54.126 56.100 -0.559 0.000 0.959 261 R CB 0.046 30.024 30.300 -0.536 0.000 0.987 261 R HN 0.365 nan 8.270 nan 0.000 0.446 262 P HA 0.139 nan 4.420 nan 0.000 0.276 262 P C -0.261 177.022 177.300 -0.028 0.000 1.244 262 P CA -0.417 62.653 63.100 -0.050 0.000 0.801 262 P CB 1.179 32.868 31.700 -0.018 0.000 1.006 263 R N -0.170 120.326 120.500 -0.006 0.000 2.128 263 R HA 0.040 4.379 4.340 -0.002 0.000 0.211 263 R C 0.578 176.896 176.300 0.031 0.000 1.067 263 R CA 0.277 56.387 56.100 0.016 0.000 1.010 263 R CB -0.244 30.078 30.300 0.037 0.000 0.922 263 R HN 0.560 nan 8.270 nan 0.000 0.457 264 D N 1.075 121.494 120.400 0.032 0.000 2.412 264 D HA 0.004 4.643 4.640 -0.002 0.000 0.257 264 D C 0.866 177.195 176.300 0.049 0.000 1.217 264 D CA 0.119 54.145 54.000 0.042 0.000 0.897 264 D CB 1.362 42.183 40.800 0.035 0.000 1.132 264 D HN 0.148 nan 8.370 nan 0.000 0.493 265 A N 4.859 127.707 122.820 0.046 0.000 1.948 265 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 265 A C 1.735 179.351 177.584 0.054 0.000 1.177 265 A CA 1.534 53.600 52.037 0.047 0.000 0.636 265 A CB -0.174 18.850 19.000 0.039 0.000 0.815 265 A HN 0.667 nan 8.150 nan 0.000 0.449 266 D N -0.290 120.141 120.400 0.051 0.000 2.144 266 D HA -0.096 4.543 4.640 -0.002 0.000 0.199 266 D C 2.055 178.400 176.300 0.075 0.000 0.984 266 D CA 1.559 55.589 54.000 0.051 0.000 0.834 266 D CB -0.360 40.466 40.800 0.043 0.000 0.955 266 D HN 0.302 nan 8.370 nan 0.000 0.465 267 V N 1.556 121.530 119.914 0.100 0.000 2.407 267 V HA -0.128 3.991 4.120 -0.002 0.000 0.245 267 V C 2.615 178.856 176.094 0.246 0.000 1.041 267 V CA 1.470 63.880 62.300 0.183 0.000 1.040 267 V CB -0.755 31.155 31.823 0.145 0.000 0.671 267 V HN 0.142 nan 8.190 nan 0.000 0.455 268 A N 0.308 123.229 122.820 0.168 0.000 1.908 268 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 268 A C 2.271 179.953 177.584 0.164 0.000 1.181 268 A CA 2.236 54.380 52.037 0.179 0.000 0.627 268 A CB -0.500 18.561 19.000 0.101 0.000 0.818 268 A HN 0.388 nan 8.150 nan 0.000 0.445 269 K N 0.599 121.059 120.400 0.100 0.000 2.057 269 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 269 K C 1.910 178.518 176.600 0.012 0.000 1.050 269 K CA 2.057 58.377 56.287 0.054 0.000 0.935 269 K CB -0.449 32.071 32.500 0.033 0.000 0.715 269 K HN 0.516 nan 8.250 nan 0.000 0.439 270 K N -1.081 119.309 120.400 -0.018 0.000 2.097 270 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 270 K C 0.641 176.988 176.600 -0.422 0.000 1.050 270 K CA 1.268 57.425 56.287 -0.218 0.000 0.938 270 K CB -0.008 32.331 32.500 -0.268 0.000 0.718 270 K HN 0.141 nan 8.250 nan 0.000 0.442 271 Y N 0.383 120.726 120.300 0.072 0.000 2.696 271 Y HA 0.101 4.650 4.550 -0.002 0.000 0.260 271 Y C 1.040 177.009 175.900 0.115 0.000 1.165 271 Y CA -0.616 57.529 58.100 0.076 0.000 1.189 271 Y CB 0.379 38.924 38.460 0.142 0.000 1.180 271 Y HN 0.090 nan 8.280 nan 0.000 0.538 272 D N 1.576 122.092 120.400 0.194 0.000 2.137 272 D HA -0.240 4.399 4.640 -0.002 0.000 0.189 272 D C 1.713 178.091 176.300 0.131 0.000 0.998 272 D CA 2.250 56.358 54.000 0.179 0.000 0.839 272 D CB -0.130 40.722 40.800 0.087 0.000 0.962 272 D HN 0.521 nan 8.370 nan 0.000 0.446 273 D N 0.223 120.650 120.400 0.044 0.000 2.354 273 D HA -0.115 4.524 4.640 -0.002 0.000 0.216 273 D C 1.611 177.879 176.300 -0.053 0.000 0.970 273 D CA 1.225 55.227 54.000 0.002 0.000 0.905 273 D CB -0.452 40.340 40.800 -0.013 0.000 0.903 273 D HN 0.246 nan 8.370 nan 0.000 0.508 274 A N -0.590 122.137 122.820 -0.154 0.000 2.016 274 A HA 0.150 4.469 4.320 -0.002 0.000 0.217 274 A C 0.471 177.763 177.584 -0.487 0.000 1.162 274 A CA 0.095 51.891 52.037 -0.401 0.000 0.662 274 A CB -0.340 18.289 19.000 -0.619 0.000 0.812 274 A HN 0.149 nan 8.150 nan 0.000 0.450 275 F N 1.350 121.335 119.950 0.057 0.000 2.404 275 F HA 0.442 4.969 4.527 -0.001 0.000 0.354 275 F C -1.932 173.876 175.800 0.013 0.000 1.122 275 F CA -3.256 54.762 58.000 0.030 0.000 1.080 275 F CB 0.575 39.601 39.000 0.043 0.000 1.131 275 F HN -0.005 nan 8.300 nan 0.000 0.471 276 P HA 0.045 nan 4.420 nan 0.000 0.269 276 P C -0.829 176.523 177.300 0.088 0.000 1.217 276 P CA -0.443 62.704 63.100 0.077 0.000 0.783 276 P CB 1.028 32.746 31.700 0.031 0.000 0.898 277 K N 2.034 122.469 120.400 0.058 0.000 2.182 277 K HA 0.597 4.916 4.320 -0.002 0.000 0.262 277 K C -0.440 176.184 176.600 0.040 0.000 0.957 277 K CA -0.739 55.581 56.287 0.054 0.000 0.842 277 K CB 0.453 32.984 32.500 0.052 0.000 1.099 277 K HN 0.585 nan 8.250 nan 0.000 0.438 278 L N -0.156 121.091 121.223 0.040 0.000 2.775 278 L HA 0.515 4.854 4.340 -0.002 0.000 0.263 278 L C -1.347 175.557 176.870 0.057 0.000 1.017 278 L CA -1.288 53.579 54.840 0.046 0.000 0.891 278 L CB 1.507 43.583 42.059 0.028 0.000 1.482 278 L HN 0.415 nan 8.230 nan 0.000 0.410 279 K N 1.548 122.001 120.400 0.088 0.000 2.379 279 K HA 0.573 4.892 4.320 -0.002 0.000 0.284 279 K C -1.340 175.327 176.600 0.111 0.000 1.044 279 K CA -0.231 56.123 56.287 0.110 0.000 0.974 279 K CB 0.526 33.120 32.500 0.156 0.000 0.962 279 K HN 0.581 nan 8.250 nan 0.000 0.474 280 L N 6.117 127.389 121.223 0.082 0.000 2.365 280 L HA 0.522 4.861 4.340 -0.002 0.000 0.273 280 L C -0.483 176.449 176.870 0.103 0.000 1.000 280 L CA -1.198 53.644 54.840 0.003 0.000 0.819 280 L CB 1.038 43.078 42.059 -0.031 0.000 1.284 280 L HN 0.572 nan 8.230 nan 0.000 0.418 281 F N -0.339 119.696 119.950 0.141 0.000 2.541 281 F HA 0.877 5.403 4.527 -0.002 0.000 0.331 281 F C 0.398 176.287 175.800 0.149 0.000 1.057 281 F CA -0.817 57.271 58.000 0.146 0.000 0.975 281 F CB 1.186 40.312 39.000 0.210 0.000 1.246 281 F HN 0.435 nan 8.300 nan 0.000 0.484 282 T N -1.432 113.355 114.554 0.387 0.000 2.949 282 T HA 0.411 4.760 4.350 -0.002 0.000 0.287 282 T C 0.643 175.575 174.700 0.387 0.000 1.034 282 T CA -0.676 61.598 62.100 0.291 0.000 1.018 282 T CB 1.717 70.702 68.868 0.194 0.000 1.135 282 T HN 0.911 nan 8.240 nan 0.000 0.532 283 I N 0.121 120.887 120.570 0.327 0.000 2.394 283 I HA -0.095 4.074 4.170 -0.002 0.000 0.251 283 I C 1.463 177.677 176.117 0.162 0.000 1.136 283 I CA 1.439 62.887 61.300 0.247 0.000 1.425 283 I CB -0.080 37.859 38.000 -0.101 0.000 1.079 283 I HN 0.642 nan 8.210 nan 0.000 0.425 284 D N 0.728 121.208 120.400 0.133 0.000 2.117 284 D HA -0.234 4.405 4.640 -0.002 0.000 0.198 284 D C 1.960 178.303 176.300 0.071 0.000 0.982 284 D CA 1.737 55.791 54.000 0.091 0.000 0.828 284 D CB -0.176 40.678 40.800 0.090 0.000 0.967 284 D HN 0.655 nan 8.370 nan 0.000 0.464 285 E N 0.785 121.038 120.200 0.088 0.000 2.072 285 E HA -0.093 4.255 4.350 -0.002 0.000 0.190 285 E C 1.959 178.540 176.600 -0.032 0.000 0.982 285 E CA 0.902 57.327 56.400 0.042 0.000 0.803 285 E CB -0.092 29.649 29.700 0.069 0.000 0.755 285 E HN 0.056 nan 8.360 nan 0.000 0.453 286 V N -0.453 119.421 119.914 -0.067 0.000 2.725 286 V HA -0.001 4.118 4.120 -0.002 0.000 0.247 286 V C 1.194 176.866 176.094 -0.703 0.000 1.058 286 V CA 0.971 63.009 62.300 -0.436 0.000 1.080 286 V CB -0.333 31.121 31.823 -0.615 0.000 0.713 286 V HN 0.229 nan 8.190 nan 0.000 0.465 287 F N 0.131 120.053 119.950 -0.046 0.000 2.706 287 F HA 0.562 5.088 4.527 -0.002 0.000 0.313 287 F C 1.734 177.483 175.800 -0.085 0.000 1.096 287 F CA 0.462 58.408 58.000 -0.091 0.000 1.219 287 F CB 0.418 39.318 39.000 -0.167 0.000 1.051 287 F HN 0.196 nan 8.300 nan 0.000 0.568 288 G N 0.582 109.420 108.800 0.063 0.000 2.147 288 G HA2 0.129 4.088 3.960 -0.002 0.000 0.244 288 G HA3 0.129 4.088 3.960 -0.002 0.000 0.244 288 G C 0.645 175.573 174.900 0.047 0.000 1.005 288 G CA 0.180 45.304 45.100 0.040 0.000 0.713 288 G HN 1.190 nan 8.290 nan 0.000 0.515 289 G N -2.817 106.004 108.800 0.034 0.000 2.707 289 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.686 289 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.686 289 G C 0.625 175.510 174.900 -0.025 0.000 1.315 289 G CA 0.368 45.478 45.100 0.018 0.000 0.832 289 G HN 0.920 nan 8.290 nan 0.000 0.573 290 W N 0.720 122.082 121.300 0.102 0.000 2.342 290 W HA 0.064 4.722 4.660 -0.002 0.000 0.297 290 W C 2.947 179.512 176.519 0.077 0.000 1.213 290 W CA 2.428 59.817 57.345 0.075 0.000 1.251 290 W CB -0.198 29.348 29.460 0.144 0.000 1.136 290 W HN 0.992 nan 8.180 nan 0.000 0.526 291 A N 0.203 123.241 122.820 0.362 0.000 1.883 291 A HA -0.265 4.053 4.320 -0.002 0.000 0.217 291 A C 1.899 179.553 177.584 0.117 0.000 1.186 291 A CA 2.137 54.337 52.037 0.271 0.000 0.624 291 A CB -0.868 18.264 19.000 0.220 0.000 0.822 291 A HN 0.317 nan 8.150 nan 0.000 0.444 292 K N -0.578 119.865 120.400 0.072 0.000 2.001 292 K HA -0.032 4.287 4.320 -0.002 0.000 0.208 292 K C 2.241 178.802 176.600 -0.064 0.000 1.048 292 K CA 1.169 57.455 56.287 -0.002 0.000 0.932 292 K CB -0.358 32.147 32.500 0.008 0.000 0.715 292 K HN 0.345 nan 8.250 nan 0.000 0.437 293 A N 1.026 123.810 122.820 -0.060 0.000 1.865 293 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 293 A C 2.121 179.611 177.584 -0.157 0.000 1.191 293 A CA 2.003 53.956 52.037 -0.139 0.000 0.623 293 A CB -0.857 17.915 19.000 -0.380 0.000 0.826 293 A HN 0.520 nan 8.150 nan 0.000 0.444 294 Q N 0.066 119.858 119.800 -0.013 0.000 2.061 294 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 294 Q C 2.058 177.943 176.000 -0.193 0.000 0.984 294 Q CA 2.510 58.269 55.803 -0.073 0.000 0.846 294 Q CB -0.272 28.147 28.738 -0.532 0.000 0.902 294 Q HN 0.690 nan 8.270 nan 0.000 0.421 295 K N -0.343 119.951 120.400 -0.176 0.000 1.991 295 K HA -0.214 4.105 4.320 -0.002 0.000 0.212 295 K C 1.508 177.957 176.600 -0.252 0.000 1.049 295 K CA 1.892 58.084 56.287 -0.159 0.000 0.932 295 K CB -0.258 32.182 32.500 -0.099 0.000 0.717 295 K HN 0.242 nan 8.250 nan 0.000 0.441 296 D N -0.262 119.919 120.400 -0.366 0.000 2.104 296 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 296 D C 1.982 177.788 176.300 -0.824 0.000 0.994 296 D CA 1.297 54.941 54.000 -0.592 0.000 0.830 296 D CB -0.128 40.197 40.800 -0.791 0.000 0.959 296 D HN 0.443 nan 8.370 nan 0.000 0.452 297 H N -2.036 116.636 119.070 -0.663 0.000 2.506 297 H HA 0.138 4.693 4.556 -0.002 0.000 0.289 297 H C 1.220 175.963 175.328 -0.975 0.000 1.009 297 H CA 0.460 55.893 56.048 -1.025 0.000 1.303 297 H CB 0.182 28.866 29.762 -1.796 0.000 1.453 297 H HN 0.162 nan 8.280 nan 0.000 0.526 298 F N 0.515 120.357 119.950 -0.179 0.000 2.706 298 F HA 0.448 4.974 4.527 -0.002 0.000 0.308 298 F C 1.396 177.112 175.800 -0.140 0.000 1.095 298 F CA -0.402 57.478 58.000 -0.199 0.000 1.244 298 F CB 0.049 38.881 39.000 -0.281 0.000 1.063 298 F HN -0.053 nan 8.300 nan 0.000 0.582 299 A N -0.013 122.791 122.820 -0.026 0.000 2.296 299 A HA 0.245 4.564 4.320 -0.002 0.000 0.264 299 A C -0.291 177.288 177.584 -0.009 0.000 1.097 299 A CA -0.430 51.593 52.037 -0.023 0.000 0.811 299 A CB -0.159 18.809 19.000 -0.054 0.000 1.072 299 A HN 0.143 nan 8.150 nan 0.000 0.495 300 D N 0.002 120.403 120.400 0.002 0.000 2.531 300 D HA 0.370 5.009 4.640 -0.002 0.000 0.239 300 D C 1.300 177.590 176.300 -0.017 0.000 1.144 300 D CA 2.245 56.247 54.000 0.003 0.000 0.869 300 D CB 0.195 40.998 40.800 0.004 0.000 1.160 300 D HN 1.132 nan 8.370 nan 0.000 0.484 301 G N 2.001 110.790 108.800 -0.018 0.000 2.153 301 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.252 301 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.252 301 G C 0.770 175.640 174.900 -0.050 0.000 0.994 301 G CA 0.064 45.145 45.100 -0.031 0.000 0.698 301 G HN 0.795 nan 8.290 nan 0.000 0.521 302 G N -1.425 107.338 108.800 -0.062 0.000 2.553 302 G HA2 0.454 4.413 3.960 -0.002 0.000 0.278 302 G HA3 0.454 4.413 3.960 -0.002 0.000 0.278 302 G C 1.198 176.055 174.900 -0.072 0.000 1.349 302 G CA 0.968 45.997 45.100 -0.120 0.000 1.037 302 G HN 0.389 nan 8.290 nan 0.000 0.508 303 T N -0.385 114.110 114.554 -0.098 0.000 2.684 303 T HA -0.194 4.155 4.350 -0.002 0.000 0.267 303 T C 1.962 176.758 174.700 0.160 0.000 1.036 303 T CA 1.898 64.052 62.100 0.090 0.000 1.148 303 T CB -0.359 68.570 68.868 0.102 0.000 0.863 303 T HN 0.347 nan 8.240 nan 0.000 0.436 304 F N 2.323 122.218 119.950 -0.091 0.000 2.095 304 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 304 F C 2.019 177.783 175.800 -0.060 0.000 1.104 304 F CA 1.490 59.414 58.000 -0.127 0.000 1.232 304 F CB -0.466 38.355 39.000 -0.299 0.000 0.987 304 F HN 0.086 nan 8.300 nan 0.000 0.475 305 D N -0.068 120.214 120.400 -0.196 0.000 2.144 305 D HA -0.192 4.447 4.640 -0.002 0.000 0.199 305 D C 2.264 178.444 176.300 -0.199 0.000 0.984 305 D CA 1.391 55.254 54.000 -0.228 0.000 0.834 305 D CB -0.459 40.297 40.800 -0.073 0.000 0.955 305 D HN 0.489 nan 8.370 nan 0.000 0.465 306 Q N -0.088 119.647 119.800 -0.108 0.000 2.020 306 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 306 Q C 2.486 178.453 176.000 -0.056 0.000 0.982 306 Q CA 1.250 57.025 55.803 -0.048 0.000 0.838 306 Q CB -0.217 28.529 28.738 0.014 0.000 0.899 306 Q HN 0.475 nan 8.270 nan 0.000 0.423 307 I N -2.513 118.024 120.570 -0.055 0.000 2.928 307 I HA -0.036 4.133 4.170 -0.002 0.000 0.266 307 I C 1.778 177.825 176.117 -0.116 0.000 1.234 307 I CA 0.897 62.179 61.300 -0.031 0.000 1.483 307 I CB 0.077 38.129 38.000 0.086 0.000 1.097 307 I HN -0.128 nan 8.210 nan 0.000 0.455 308 S N 0.772 116.302 115.700 -0.284 0.000 2.446 308 S HA 0.118 4.587 4.470 -0.002 0.000 0.225 308 S C 1.474 175.988 174.600 -0.143 0.000 1.016 308 S CA 0.980 59.002 58.200 -0.297 0.000 0.943 308 S CB -0.399 62.462 63.200 -0.565 0.000 0.786 308 S HN 0.693 nan 8.310 nan 0.000 0.508 309 K N 0.000 120.327 120.400 -0.121 0.000 2.780 309 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 309 K CA 0.000 56.248 56.287 -0.066 0.000 0.838 309 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543