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 3a2w_1_E DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.234 177.300 -0.109 0.000 1.155 2 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 2 P CB 0.000 31.659 31.700 -0.069 0.000 0.726 3 G N 0.733 109.457 108.800 -0.127 0.000 2.152 3 G HA2 0.447 4.408 3.960 0.001 0.000 0.290 3 G HA3 0.447 4.408 3.960 0.001 0.000 0.290 3 G C -0.476 174.363 174.900 -0.101 0.000 1.307 3 G CA -0.434 44.586 45.100 -0.133 0.000 1.289 3 G HN 0.185 nan 8.290 nan 0.000 0.612 4 S N 1.775 117.443 115.700 -0.053 0.000 2.533 4 S HA 0.657 5.127 4.470 0.001 0.000 0.282 4 S C 0.588 175.193 174.600 0.009 0.000 1.304 4 S CA -0.329 57.857 58.200 -0.025 0.000 1.063 4 S CB 0.741 63.931 63.200 -0.017 0.000 0.881 4 S HN 1.192 nan 8.310 nan 0.000 0.493 5 I N -1.095 119.499 120.570 0.039 0.000 3.002 5 I HA 0.726 4.897 4.170 0.001 0.000 0.310 5 I C -2.715 173.471 176.117 0.116 0.000 1.087 5 I CA -3.161 58.213 61.300 0.124 0.000 1.017 5 I CB 1.846 39.972 38.000 0.209 0.000 1.226 5 I HN 0.363 nan 8.210 nan 0.000 0.443 6 P HA 0.408 nan 4.420 nan 0.000 0.274 6 P C -1.227 176.169 177.300 0.160 0.000 1.246 6 P CA -0.269 62.891 63.100 0.099 0.000 0.795 6 P CB 1.417 33.135 31.700 0.030 0.000 1.006 7 L N 0.732 122.018 121.223 0.106 0.000 2.323 7 L HA 0.493 4.834 4.340 0.001 0.000 0.265 7 L C 0.739 177.664 176.870 0.092 0.000 1.012 7 L CA -1.450 53.451 54.840 0.101 0.000 0.820 7 L CB 1.402 43.498 42.059 0.061 0.000 1.334 7 L HN 0.259 nan 8.230 nan 0.000 0.427 8 I N 1.737 122.355 120.570 0.080 0.000 2.752 8 I HA 0.023 4.194 4.170 0.001 0.000 0.289 8 I C 1.301 177.441 176.117 0.038 0.000 1.197 8 I CA 1.382 62.717 61.300 0.058 0.000 1.432 8 I CB 0.280 38.305 38.000 0.043 0.000 1.359 8 I HN 0.998 nan 8.210 nan 0.000 0.571 9 G N 4.274 113.089 108.800 0.025 0.000 2.213 9 G HA2 -0.216 3.744 3.960 0.001 0.000 0.236 9 G HA3 -0.216 3.744 3.960 0.001 0.000 0.236 9 G C 0.152 175.061 174.900 0.015 0.000 0.991 9 G CA -0.362 44.745 45.100 0.012 0.000 0.629 9 G HN 0.623 nan 8.290 nan 0.000 0.517 10 E N 0.496 120.714 120.200 0.030 0.000 2.319 10 E HA 0.496 4.846 4.350 0.001 0.000 0.268 10 E C 0.614 177.238 176.600 0.040 0.000 1.050 10 E CA -0.853 55.564 56.400 0.029 0.000 0.878 10 E CB 0.763 30.480 29.700 0.029 0.000 1.066 10 E HN 0.168 nan 8.360 nan 0.000 0.406 11 R N 1.886 122.408 120.500 0.036 0.000 2.539 11 R HA 0.099 4.440 4.340 0.001 0.000 0.275 11 R C -0.589 175.771 176.300 0.100 0.000 1.077 11 R CA -0.214 55.925 56.100 0.066 0.000 1.097 11 R CB 0.343 30.674 30.300 0.051 0.000 1.018 11 R HN 0.422 nan 8.270 nan 0.000 0.483 12 F N 4.837 124.799 119.950 0.020 0.000 2.538 12 F HA 0.175 4.702 4.527 0.001 0.000 0.371 12 F C -1.591 174.229 175.800 0.034 0.000 1.087 12 F CA -1.650 56.372 58.000 0.037 0.000 1.250 12 F CB 0.484 39.548 39.000 0.106 0.000 1.110 12 F HN 0.412 nan 8.300 nan 0.000 0.570 13 P HA -0.110 nan 4.420 nan 0.000 0.255 13 P C -0.942 176.269 177.300 -0.148 0.000 1.173 13 P CA 0.366 63.230 63.100 -0.393 0.000 0.780 13 P CB 0.170 31.540 31.700 -0.550 0.000 0.758 14 E N 4.988 125.187 120.200 -0.002 0.000 2.415 14 E HA 0.228 4.579 4.350 0.001 0.000 0.263 14 E C -0.207 176.417 176.600 0.039 0.000 0.995 14 E CA 0.144 56.589 56.400 0.074 0.000 0.915 14 E CB 0.095 29.826 29.700 0.051 0.000 0.951 14 E HN 0.369 nan 8.360 nan 0.000 0.449 15 M N 1.540 121.187 119.600 0.077 0.000 2.523 15 M HA 0.365 4.845 4.480 0.001 0.000 0.287 15 M C -1.371 174.953 176.300 0.041 0.000 1.160 15 M CA -0.845 54.481 55.300 0.043 0.000 0.902 15 M CB 1.675 34.294 32.600 0.032 0.000 1.752 15 M HN 0.282 nan 8.290 nan 0.000 0.504 16 E N 2.245 122.453 120.200 0.012 0.000 2.134 16 E HA 0.611 4.962 4.350 0.001 0.000 0.278 16 E C -1.101 175.491 176.600 -0.014 0.000 0.959 16 E CA -0.796 55.600 56.400 -0.007 0.000 0.783 16 E CB 1.828 31.521 29.700 -0.011 0.000 1.095 16 E HN 0.591 nan 8.360 nan 0.000 0.399 17 V N 0.989 120.885 119.914 -0.030 0.000 2.815 17 V HA 0.593 4.713 4.120 0.001 0.000 0.314 17 V C -0.090 175.973 176.094 -0.051 0.000 1.064 17 V CA -0.771 61.510 62.300 -0.032 0.000 0.952 17 V CB 1.916 33.725 31.823 -0.024 0.000 1.020 17 V HN 0.493 nan 8.190 nan 0.000 0.439 18 T N 3.564 118.092 114.554 -0.042 0.000 2.767 18 T HA 0.652 5.002 4.350 0.001 0.000 0.288 18 T C 0.254 174.928 174.700 -0.043 0.000 0.963 18 T CA 0.165 62.234 62.100 -0.051 0.000 1.019 18 T CB 0.910 69.744 68.868 -0.055 0.000 0.923 18 T HN 1.250 nan 8.240 nan 0.000 0.468 19 T N -1.080 113.446 114.554 -0.046 0.000 2.907 19 T HA 0.414 4.764 4.350 0.001 0.000 0.290 19 T C 0.475 175.169 174.700 -0.010 0.000 1.066 19 T CA -0.929 61.158 62.100 -0.023 0.000 1.012 19 T CB 1.455 70.282 68.868 -0.069 0.000 1.184 19 T HN 0.402 nan 8.240 nan 0.000 0.522 20 D N -1.306 119.108 120.400 0.023 0.000 2.378 20 D HA -0.028 4.612 4.640 0.001 0.000 0.227 20 D C 0.926 177.324 176.300 0.162 0.000 1.012 20 D CA 0.632 54.660 54.000 0.047 0.000 0.905 20 D CB -0.611 40.240 40.800 0.084 0.000 0.895 20 D HN 0.846 nan 8.370 nan 0.000 0.532 21 H N -1.116 117.934 119.070 -0.033 0.000 2.755 21 H HA 0.438 4.994 4.556 0.001 0.000 0.273 21 H C 0.868 176.165 175.328 -0.052 0.000 1.055 21 H CA -0.243 55.783 56.048 -0.035 0.000 1.191 21 H CB 1.053 30.801 29.762 -0.024 0.000 1.536 21 H HN 0.282 nan 8.280 nan 0.000 0.529 22 G N 0.530 109.360 108.800 0.050 0.000 2.331 22 G HA2 -0.131 3.829 3.960 0.001 0.000 0.402 22 G HA3 -0.131 3.829 3.960 0.001 0.000 0.402 22 G C -1.458 173.411 174.900 -0.051 0.000 1.275 22 G CA -0.763 44.331 45.100 -0.011 0.000 1.003 22 G HN 0.024 nan 8.290 nan 0.000 0.500 23 V N 1.313 121.190 119.914 -0.062 0.000 2.407 23 V HA 0.662 4.782 4.120 0.001 0.000 0.278 23 V C 0.828 176.849 176.094 -0.122 0.000 1.037 23 V CA 0.211 62.464 62.300 -0.078 0.000 0.900 23 V CB 0.613 32.405 31.823 -0.052 0.000 0.983 23 V HN 1.014 nan 8.190 nan 0.000 0.459 24 I N 1.784 122.252 120.570 -0.169 0.000 2.969 24 I HA 0.705 4.875 4.170 0.001 0.000 0.307 24 I C -0.787 175.234 176.117 -0.160 0.000 1.149 24 I CA -1.227 59.922 61.300 -0.252 0.000 1.008 24 I CB 2.304 39.939 38.000 -0.608 0.000 1.232 24 I HN 0.472 nan 8.210 nan 0.000 0.435 25 K N 4.443 124.776 120.400 -0.112 0.000 2.213 25 K HA 0.647 4.968 4.320 0.001 0.000 0.270 25 K C -1.544 175.040 176.600 -0.028 0.000 1.002 25 K CA -0.531 55.733 56.287 -0.039 0.000 0.868 25 K CB 1.306 33.804 32.500 -0.003 0.000 1.093 25 K HN 0.698 nan 8.250 nan 0.000 0.454 26 L N 6.811 128.053 121.223 0.031 0.000 2.322 26 L HA 0.434 4.774 4.340 0.001 0.000 0.279 26 L C -1.565 175.457 176.870 0.253 0.000 1.036 26 L CA -1.901 52.987 54.840 0.081 0.000 0.807 26 L CB 1.831 43.960 42.059 0.117 0.000 1.226 26 L HN 0.674 nan 8.230 nan 0.000 0.433 27 P HA 0.072 nan 4.420 nan 0.000 0.267 27 P C 0.207 177.615 177.300 0.179 0.000 1.289 27 P CA 0.059 63.316 63.100 0.261 0.000 0.866 27 P CB 0.511 32.456 31.700 0.409 0.000 1.309 28 D N 0.290 120.757 120.400 0.111 0.000 2.157 28 D HA -0.254 4.387 4.640 0.001 0.000 0.191 28 D C 1.880 178.178 176.300 -0.005 0.000 1.004 28 D CA 1.587 55.621 54.000 0.056 0.000 0.854 28 D CB -1.264 39.560 40.800 0.039 0.000 0.936 28 D HN 0.315 nan 8.370 nan 0.000 0.446 29 H N -1.144 117.809 119.070 -0.196 0.000 2.357 29 H HA -0.209 4.347 4.556 0.001 0.000 0.296 29 H C 1.566 176.634 175.328 -0.435 0.000 1.108 29 H CA 1.823 57.636 56.048 -0.391 0.000 1.273 29 H CB -0.231 29.133 29.762 -0.664 0.000 1.367 29 H HN 0.355 nan 8.280 nan 0.000 0.498 30 Y N -1.880 118.409 120.300 -0.018 0.000 2.397 30 Y HA 0.001 4.551 4.550 0.001 0.000 0.292 30 Y C 2.645 178.573 175.900 0.047 0.000 1.115 30 Y CA 0.533 58.641 58.100 0.014 0.000 1.208 30 Y CB 0.075 38.615 38.460 0.133 0.000 1.046 30 Y HN 0.033 nan 8.280 nan 0.000 0.552 31 V N 0.056 120.078 119.914 0.181 0.000 2.343 31 V HA -0.300 3.820 4.120 0.001 0.000 0.247 31 V C 2.319 178.445 176.094 0.053 0.000 1.051 31 V CA 2.263 64.631 62.300 0.113 0.000 1.036 31 V CB -0.971 30.907 31.823 0.092 0.000 0.654 31 V HN 0.565 nan 8.190 nan 0.000 0.451 32 S N -0.487 115.215 115.700 0.003 0.000 2.547 32 S HA -0.176 4.295 4.470 0.001 0.000 0.235 32 S C 1.578 176.162 174.600 -0.028 0.000 0.980 32 S CA 1.138 59.324 58.200 -0.023 0.000 0.941 32 S CB -0.300 62.866 63.200 -0.057 0.000 0.763 32 S HN 0.765 nan 8.310 nan 0.000 0.532 33 Q N 0.057 119.848 119.800 -0.015 0.000 2.281 33 Q HA 0.335 4.675 4.340 0.001 0.000 0.215 33 Q C 1.094 177.134 176.000 0.067 0.000 0.867 33 Q CA 0.185 55.991 55.803 0.005 0.000 0.940 33 Q CB 0.574 29.303 28.738 -0.013 0.000 1.111 33 Q HN 0.706 nan 8.270 nan 0.000 0.513 34 G N 2.059 110.914 108.800 0.092 0.000 2.160 34 G HA2 -0.222 3.739 3.960 0.001 0.000 0.244 34 G HA3 -0.222 3.739 3.960 0.001 0.000 0.244 34 G C -0.176 174.842 174.900 0.197 0.000 1.022 34 G CA 0.058 45.231 45.100 0.123 0.000 0.741 34 G HN 0.014 nan 8.290 nan 0.000 0.508 35 K N -0.840 119.702 120.400 0.236 0.000 2.138 35 K HA 0.485 4.806 4.320 0.001 0.000 0.263 35 K C -0.101 176.730 176.600 0.385 0.000 0.965 35 K CA -0.741 55.739 56.287 0.322 0.000 0.868 35 K CB 1.274 33.975 32.500 0.335 0.000 1.083 35 K HN 0.138 nan 8.250 nan 0.000 0.443 36 W N 2.526 123.879 121.300 0.089 0.000 2.213 36 W HA 0.349 5.010 4.660 0.001 0.000 0.356 36 W C 0.256 176.782 176.519 0.013 0.000 1.273 36 W CA -0.125 57.228 57.345 0.014 0.000 1.391 36 W CB 0.301 29.748 29.460 -0.022 0.000 1.187 36 W HN 0.462 nan 8.180 nan 0.000 0.649 37 F N -0.896 119.046 119.950 -0.014 0.000 2.619 37 F HA 0.715 5.242 4.527 0.001 0.000 0.308 37 F C -1.713 173.969 175.800 -0.198 0.000 1.097 37 F CA -1.771 56.045 58.000 -0.306 0.000 0.953 37 F CB 0.532 38.982 39.000 -0.916 0.000 1.287 37 F HN -0.041 nan 8.300 nan 0.000 0.446 38 V N 4.415 124.315 119.914 -0.024 0.000 2.334 38 V HA 0.436 4.556 4.120 0.001 0.000 0.281 38 V C -0.819 175.292 176.094 0.030 0.000 1.016 38 V CA -0.561 61.711 62.300 -0.047 0.000 0.832 38 V CB 1.083 32.826 31.823 -0.134 0.000 0.999 38 V HN 0.782 nan 8.190 nan 0.000 0.439 39 L N 7.923 129.225 121.223 0.132 0.000 2.275 39 L HA 0.776 5.117 4.340 0.001 0.000 0.288 39 L C -0.727 176.242 176.870 0.166 0.000 1.046 39 L CA -0.386 54.515 54.840 0.102 0.000 0.805 39 L CB 0.667 42.839 42.059 0.189 0.000 1.193 39 L HN 0.562 nan 8.230 nan 0.000 0.426 40 F N 2.332 122.232 119.950 -0.083 0.000 2.599 40 F HA 0.893 5.421 4.527 0.001 0.000 0.311 40 F C -0.446 175.385 175.800 0.051 0.000 1.076 40 F CA -0.650 57.325 58.000 -0.041 0.000 0.937 40 F CB 1.304 40.178 39.000 -0.210 0.000 1.282 40 F HN 0.600 nan 8.300 nan 0.000 0.460 41 S N 1.035 116.870 115.700 0.226 0.000 2.648 41 S HA 0.799 5.269 4.470 0.001 0.000 0.305 41 S C -1.408 173.436 174.600 0.406 0.000 1.094 41 S CA -0.504 57.824 58.200 0.213 0.000 0.983 41 S CB 1.746 65.049 63.200 0.172 0.000 1.101 41 S HN 1.262 nan 8.310 nan 0.000 0.514 42 H N -1.046 118.165 119.070 0.235 0.000 2.974 42 H HA 0.446 5.003 4.556 0.001 0.000 0.366 42 H C -2.902 172.519 175.328 0.155 0.000 1.155 42 H CA -1.707 54.495 56.048 0.256 0.000 1.186 42 H CB 0.852 30.863 29.762 0.415 0.000 1.799 42 H HN 0.426 nan 8.280 nan 0.000 0.541 43 P HA -0.145 nan 4.420 nan 0.000 0.216 43 P C 0.251 177.495 177.300 -0.094 0.000 1.167 43 P CA 2.359 65.462 63.100 0.005 0.000 0.914 43 P CB 0.361 32.063 31.700 0.003 0.000 0.793 44 A N -1.626 121.093 122.820 -0.167 0.000 2.605 44 A HA 0.439 4.759 4.320 0.001 0.000 0.294 44 A C -1.291 176.085 177.584 -0.347 0.000 1.062 44 A CA -0.698 51.207 52.037 -0.221 0.000 0.682 44 A CB 0.509 19.352 19.000 -0.261 0.000 1.278 44 A HN -0.120 nan 8.150 nan 0.000 0.410 45 D N -0.110 119.984 120.400 -0.510 0.000 2.361 45 D HA 0.469 5.109 4.640 0.001 0.000 0.239 45 D C 0.304 175.980 176.300 -1.041 0.000 1.200 45 D CA 0.642 53.852 54.000 -1.316 0.000 0.915 45 D CB -0.174 40.048 40.800 -0.963 0.000 1.170 45 D HN 0.561 nan 8.370 nan 0.000 0.444 46 F N -1.726 117.314 119.950 -1.517 0.000 3.074 46 F HA -0.251 4.277 4.527 0.001 0.000 0.287 46 F C 0.508 176.052 175.800 -0.427 0.000 0.932 46 F CA 0.487 58.067 58.000 -0.700 0.000 0.995 46 F CB -2.036 36.695 39.000 -0.447 0.000 0.966 46 F HN 0.212 nan 8.300 nan 0.000 0.721 47 T N -3.450 110.949 114.554 -0.258 0.000 2.863 47 T HA 0.570 4.921 4.350 0.001 0.000 0.285 47 T C -1.602 173.112 174.700 0.024 0.000 1.009 47 T CA -2.075 59.967 62.100 -0.097 0.000 0.989 47 T CB 2.829 71.637 68.868 -0.099 0.000 1.004 47 T HN -0.263 nan 8.240 nan 0.000 0.455 48 P HA -0.151 nan 4.420 nan 0.000 0.208 48 P C 1.813 179.197 177.300 0.140 0.000 1.180 48 P CA 0.750 63.904 63.100 0.090 0.000 0.935 48 P CB -0.199 31.536 31.700 0.059 0.000 0.785 49 V N -0.130 119.859 119.914 0.124 0.000 2.282 49 V HA -0.282 3.838 4.120 0.001 0.000 0.249 49 V C 2.441 178.668 176.094 0.223 0.000 1.057 49 V CA 2.575 64.964 62.300 0.148 0.000 1.032 49 V CB -1.598 30.303 31.823 0.130 0.000 0.645 49 V HN 0.165 nan 8.190 nan 0.000 0.447 50 S N -0.422 115.438 115.700 0.267 0.000 2.370 50 S HA -0.226 4.244 4.470 0.001 0.000 0.226 50 S C 2.065 176.997 174.600 0.555 0.000 1.033 50 S CA 1.988 60.439 58.200 0.417 0.000 1.011 50 S CB -0.504 62.895 63.200 0.331 0.000 0.852 50 S HN 0.713 nan 8.310 nan 0.000 0.457 51 T N 2.141 116.984 114.554 0.482 0.000 2.708 51 T HA -0.137 4.214 4.350 0.001 0.000 0.266 51 T C 2.411 177.292 174.700 0.302 0.000 1.037 51 T CA 1.879 64.225 62.100 0.411 0.000 1.146 51 T CB -0.882 68.204 68.868 0.362 0.000 0.865 51 T HN 0.785 nan 8.240 nan 0.000 0.435 52 T N 0.961 115.668 114.554 0.255 0.000 2.788 52 T HA -0.075 4.276 4.350 0.001 0.000 0.268 52 T C 1.743 176.547 174.700 0.172 0.000 1.044 52 T CA 1.212 63.423 62.100 0.185 0.000 1.139 52 T CB -0.368 68.579 68.868 0.132 0.000 0.867 52 T HN 0.487 nan 8.240 nan 0.000 0.454 53 E N 0.215 120.550 120.200 0.226 0.000 2.106 53 E HA 0.012 4.363 4.350 0.001 0.000 0.192 53 E C 1.818 178.574 176.600 0.261 0.000 0.984 53 E CA 0.937 57.429 56.400 0.153 0.000 0.806 53 E CB -0.281 29.527 29.700 0.179 0.000 0.750 53 E HN 0.507 nan 8.360 nan 0.000 0.458 54 F N 0.592 120.685 119.950 0.238 0.000 2.146 54 F HA -0.182 4.345 4.527 0.001 0.000 0.298 54 F C 2.331 178.247 175.800 0.194 0.000 1.096 54 F CA 0.731 58.897 58.000 0.276 0.000 1.275 54 F CB -0.560 38.419 39.000 -0.034 0.000 1.008 54 F HN -0.140 nan 8.300 nan 0.000 0.480 55 V N -1.141 118.931 119.914 0.264 0.000 2.287 55 V HA -0.323 3.797 4.120 0.001 0.000 0.248 55 V C 2.559 178.737 176.094 0.140 0.000 1.053 55 V CA 2.151 64.546 62.300 0.158 0.000 1.027 55 V CB -0.915 30.983 31.823 0.126 0.000 0.646 55 V HN 0.408 nan 8.190 nan 0.000 0.447 56 S N -0.898 114.855 115.700 0.088 0.000 2.370 56 S HA -0.195 4.275 4.470 0.001 0.000 0.226 56 S C 1.880 176.469 174.600 -0.020 0.000 1.033 56 S CA 1.816 60.005 58.200 -0.020 0.000 1.011 56 S CB -0.431 62.680 63.200 -0.148 0.000 0.852 56 S HN 0.529 nan 8.310 nan 0.000 0.457 57 F N 1.655 121.587 119.950 -0.029 0.000 2.134 57 F HA -0.020 4.508 4.527 0.001 0.000 0.299 57 F C 2.615 178.526 175.800 0.186 0.000 1.097 57 F CA 0.945 58.908 58.000 -0.061 0.000 1.264 57 F CB -0.569 38.215 39.000 -0.360 0.000 1.001 57 F HN 0.289 nan 8.300 nan 0.000 0.479 58 A N 0.428 123.528 122.820 0.466 0.000 1.908 58 A HA -0.215 4.105 4.320 0.001 0.000 0.218 58 A C 2.242 179.997 177.584 0.284 0.000 1.181 58 A CA 1.668 53.922 52.037 0.361 0.000 0.627 58 A CB -0.635 18.473 19.000 0.180 0.000 0.818 58 A HN 0.317 nan 8.150 nan 0.000 0.445 59 R N -0.758 119.864 120.500 0.202 0.000 2.115 59 R HA -0.032 4.309 4.340 0.001 0.000 0.230 59 R C 1.488 177.890 176.300 0.170 0.000 1.111 59 R CA 1.247 57.437 56.100 0.151 0.000 0.976 59 R CB -0.205 30.148 30.300 0.089 0.000 0.870 59 R HN 0.466 nan 8.270 nan 0.000 0.445 60 R N -0.362 120.262 120.500 0.207 0.000 2.388 60 R HA 0.031 4.371 4.340 0.001 0.000 0.247 60 R C 1.059 177.578 176.300 0.365 0.000 0.931 60 R CA -0.141 56.072 56.100 0.188 0.000 1.082 60 R CB -0.001 30.365 30.300 0.110 0.000 1.135 60 R HN 0.171 nan 8.270 nan 0.000 0.525 61 Y N 2.079 122.543 120.300 0.275 0.000 2.128 61 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 61 Y C 2.191 178.232 175.900 0.237 0.000 1.154 61 Y CA 1.821 60.103 58.100 0.302 0.000 1.149 61 Y CB 0.042 38.659 38.460 0.261 0.000 0.976 61 Y HN 0.085 nan 8.280 nan 0.000 0.505 62 E N -0.536 119.736 120.200 0.119 0.000 2.204 62 E HA -0.209 4.141 4.350 0.001 0.000 0.195 62 E C 1.622 178.197 176.600 -0.042 0.000 0.990 62 E CA 1.235 57.630 56.400 -0.008 0.000 0.821 62 E CB -0.076 29.660 29.700 0.061 0.000 0.750 62 E HN 0.485 nan 8.360 nan 0.000 0.477 63 D N -0.321 120.061 120.400 -0.030 0.000 2.117 63 D HA -0.149 4.492 4.640 0.001 0.000 0.197 63 D C 1.589 177.752 176.300 -0.229 0.000 0.987 63 D CA 0.962 54.886 54.000 -0.128 0.000 0.829 63 D CB -0.265 40.399 40.800 -0.226 0.000 0.961 63 D HN 0.234 nan 8.370 nan 0.000 0.460 64 F N 1.070 120.933 119.950 -0.146 0.000 2.146 64 F HA -0.100 4.427 4.527 0.001 0.000 0.298 64 F C 2.658 178.344 175.800 -0.189 0.000 1.096 64 F CA 0.698 58.599 58.000 -0.165 0.000 1.275 64 F CB -0.132 38.781 39.000 -0.145 0.000 1.008 64 F HN -0.140 nan 8.300 nan 0.000 0.480 65 Q N 0.174 119.908 119.800 -0.110 0.000 2.124 65 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 65 Q C 2.328 178.286 176.000 -0.070 0.000 0.977 65 Q CA 1.172 56.880 55.803 -0.158 0.000 0.850 65 Q CB -0.531 28.023 28.738 -0.306 0.000 0.901 65 Q HN 0.418 nan 8.270 nan 0.000 0.429 66 R N 0.396 120.856 120.500 -0.067 0.000 2.120 66 R HA -0.059 4.281 4.340 0.001 0.000 0.234 66 R C 2.089 178.362 176.300 -0.045 0.000 1.123 66 R CA 0.771 56.845 56.100 -0.043 0.000 0.975 66 R CB -0.050 30.229 30.300 -0.035 0.000 0.866 66 R HN 0.209 nan 8.270 nan 0.000 0.446 67 L N -0.767 120.417 121.223 -0.066 0.000 2.492 67 L HA 0.160 4.500 4.340 0.001 0.000 0.223 67 L C 1.042 177.858 176.870 -0.089 0.000 1.132 67 L CA 0.634 55.416 54.840 -0.096 0.000 0.850 67 L CB 0.222 42.190 42.059 -0.151 0.000 0.966 67 L HN 0.588 nan 8.230 nan 0.000 0.454 68 G N 0.506 109.292 108.800 -0.024 0.000 2.140 68 G HA2 -0.198 3.762 3.960 0.001 0.000 0.211 68 G HA3 -0.198 3.762 3.960 0.001 0.000 0.211 68 G C -0.215 174.740 174.900 0.092 0.000 1.013 68 G CA -0.124 44.997 45.100 0.035 0.000 0.705 68 G HN 0.081 nan 8.290 nan 0.000 0.508 69 V N 0.637 120.601 119.914 0.084 0.000 2.487 69 V HA 0.560 4.680 4.120 0.001 0.000 0.298 69 V C -0.225 175.936 176.094 0.111 0.000 1.028 69 V CA -1.076 61.316 62.300 0.153 0.000 0.860 69 V CB 1.901 33.852 31.823 0.212 0.000 0.991 69 V HN 0.271 nan 8.190 nan 0.000 0.427 70 D N 3.070 123.511 120.400 0.068 0.000 2.326 70 D HA 0.665 5.306 4.640 0.001 0.000 0.251 70 D C -0.642 175.571 176.300 -0.144 0.000 1.023 70 D CA -0.230 53.778 54.000 0.014 0.000 0.966 70 D CB 2.337 43.166 40.800 0.047 0.000 1.156 70 D HN 0.285 nan 8.370 nan 0.000 0.494 71 L N 1.316 122.448 121.223 -0.152 0.000 2.333 71 L HA 0.583 4.924 4.340 0.001 0.000 0.269 71 L C -0.526 176.164 176.870 -0.301 0.000 1.010 71 L CA -0.842 53.745 54.840 -0.421 0.000 0.818 71 L CB 2.434 43.964 42.059 -0.883 0.000 1.306 71 L HN 0.183 nan 8.230 nan 0.000 0.430 72 I N 1.141 121.482 120.570 -0.382 0.000 2.690 72 I HA 0.413 4.583 4.170 0.001 0.000 0.286 72 I C -0.288 175.491 176.117 -0.562 0.000 1.313 72 I CA 0.101 61.234 61.300 -0.279 0.000 1.070 72 I CB 1.613 39.490 38.000 -0.205 0.000 1.323 72 I HN 0.650 nan 8.210 nan 0.000 0.432 73 G N 6.101 114.564 108.800 -0.561 0.000 2.535 73 G HA2 0.672 4.632 3.960 0.001 0.000 0.303 73 G HA3 0.672 4.632 3.960 0.001 0.000 0.303 73 G C -1.352 173.363 174.900 -0.307 0.000 1.237 73 G CA -0.427 44.160 45.100 -0.855 0.000 0.986 73 G HN 0.678 nan 8.290 nan 0.000 0.494 74 L N -0.223 120.920 121.223 -0.133 0.000 2.611 74 L HA 0.688 5.028 4.340 0.001 0.000 0.260 74 L C -0.437 176.415 176.870 -0.029 0.000 0.924 74 L CA -0.389 54.438 54.840 -0.022 0.000 0.901 74 L CB 1.551 43.590 42.059 -0.033 0.000 1.369 74 L HN 1.129 nan 8.230 nan 0.000 0.415 75 S N 2.235 117.910 115.700 -0.042 0.000 2.625 75 S HA 0.571 5.041 4.470 0.001 0.000 0.271 75 S C 0.612 175.208 174.600 -0.007 0.000 1.161 75 S CA -0.139 57.947 58.200 -0.191 0.000 0.820 75 S CB 1.107 63.954 63.200 -0.587 0.000 1.137 75 S HN 1.827 nan 8.310 nan 0.000 0.470 76 V N -1.402 118.497 119.914 -0.024 0.000 3.141 76 V HA 0.160 4.280 4.120 0.001 0.000 0.265 76 V C 0.476 176.565 176.094 -0.007 0.000 1.126 76 V CA 0.750 63.039 62.300 -0.018 0.000 1.141 76 V CB -1.254 30.522 31.823 -0.078 0.000 0.743 76 V HN 0.772 nan 8.190 nan 0.000 0.492 77 D N 2.289 122.706 120.400 0.029 0.000 2.361 77 D HA 0.211 4.852 4.640 0.001 0.000 0.239 77 D C 0.675 176.841 176.300 -0.223 0.000 1.200 77 D CA 0.919 54.904 54.000 -0.024 0.000 0.915 77 D CB 1.286 42.107 40.800 0.034 0.000 1.170 77 D HN 0.616 nan 8.370 nan 0.000 0.444 78 S N -0.985 114.585 115.700 -0.218 0.000 2.645 78 S HA 0.123 4.594 4.470 0.001 0.000 0.266 78 S C 1.535 175.785 174.600 -0.583 0.000 1.258 78 S CA -0.620 57.418 58.200 -0.270 0.000 0.990 78 S CB 1.275 64.486 63.200 0.019 0.000 0.967 78 S HN 0.364 nan 8.310 nan 0.000 0.556 79 V N -1.247 118.330 119.914 -0.563 0.000 2.490 79 V HA -0.080 4.040 4.120 0.001 0.000 0.250 79 V C 1.847 177.702 176.094 -0.398 0.000 1.061 79 V CA 1.410 63.389 62.300 -0.536 0.000 1.064 79 V CB -1.700 29.825 31.823 -0.495 0.000 0.670 79 V HN 0.807 nan 8.190 nan 0.000 0.461 80 F N 1.551 121.465 119.950 -0.060 0.000 2.134 80 F HA -0.104 4.423 4.527 0.001 0.000 0.299 80 F C 2.838 178.680 175.800 0.070 0.000 1.097 80 F CA 1.941 59.951 58.000 0.018 0.000 1.264 80 F CB -0.839 38.171 39.000 0.017 0.000 1.001 80 F HN 0.087 nan 8.300 nan 0.000 0.479 81 S N -1.235 114.582 115.700 0.195 0.000 2.383 81 S HA -0.181 4.290 4.470 0.001 0.000 0.227 81 S C 1.755 176.493 174.600 0.230 0.000 1.026 81 S CA 1.021 59.359 58.200 0.231 0.000 0.981 81 S CB -0.440 62.861 63.200 0.168 0.000 0.818 81 S HN 0.352 nan 8.310 nan 0.000 0.472 82 H N 1.452 120.566 119.070 0.074 0.000 2.319 82 H HA 0.033 4.589 4.556 0.001 0.000 0.299 82 H C 2.050 177.420 175.328 0.069 0.000 1.092 82 H CA 1.084 57.181 56.048 0.081 0.000 1.302 82 H CB -0.656 29.124 29.762 0.029 0.000 1.373 82 H HN 0.369 nan 8.280 nan 0.000 0.497 83 I N 0.277 120.964 120.570 0.194 0.000 2.315 83 I HA -0.203 3.967 4.170 0.001 0.000 0.248 83 I C 2.176 178.392 176.117 0.165 0.000 1.117 83 I CA 0.924 62.304 61.300 0.134 0.000 1.404 83 I CB -0.103 37.965 38.000 0.113 0.000 1.071 83 I HN 0.069 nan 8.210 nan 0.000 0.419 84 K N -0.005 120.542 120.400 0.244 0.000 2.097 84 K HA -0.212 4.108 4.320 0.001 0.000 0.205 84 K C 1.765 178.595 176.600 0.383 0.000 1.050 84 K CA 1.214 57.705 56.287 0.339 0.000 0.938 84 K CB -0.628 32.147 32.500 0.459 0.000 0.718 84 K HN 0.406 nan 8.250 nan 0.000 0.442 85 W N 2.622 123.862 121.300 -0.099 0.000 2.388 85 W HA -0.098 4.563 4.660 0.001 0.000 0.294 85 W C 1.633 178.079 176.519 -0.121 0.000 1.212 85 W CA 1.243 58.304 57.345 -0.472 0.000 1.271 85 W CB -0.084 28.838 29.460 -0.896 0.000 1.126 85 W HN -0.011 nan 8.180 nan 0.000 0.535 86 K N -0.077 120.233 120.400 -0.150 0.000 2.148 86 K HA -0.150 4.170 4.320 0.001 0.000 0.204 86 K C 1.886 178.436 176.600 -0.084 0.000 1.050 86 K CA 1.656 57.783 56.287 -0.266 0.000 0.942 86 K CB -0.254 32.124 32.500 -0.204 0.000 0.724 86 K HN 0.212 nan 8.250 nan 0.000 0.446 87 E N -0.224 120.007 120.200 0.052 0.000 2.072 87 E HA -0.215 4.135 4.350 0.001 0.000 0.191 87 E C 1.697 178.374 176.600 0.130 0.000 0.985 87 E CA 1.046 57.494 56.400 0.080 0.000 0.801 87 E CB -0.101 29.676 29.700 0.129 0.000 0.750 87 E HN 0.402 nan 8.360 nan 0.000 0.452 88 W N 1.512 122.876 121.300 0.106 0.000 2.358 88 W HA -0.193 4.468 4.660 0.001 0.000 0.303 88 W C 1.776 178.388 176.519 0.154 0.000 1.208 88 W CA 0.990 58.489 57.345 0.257 0.000 1.274 88 W CB 0.032 29.770 29.460 0.464 0.000 1.138 88 W HN -0.052 nan 8.180 nan 0.000 0.515 89 I N 0.874 121.658 120.570 0.358 0.000 2.127 89 I HA -0.302 3.869 4.170 0.001 0.000 0.241 89 I C 2.287 178.347 176.117 -0.095 0.000 1.075 89 I CA 2.173 63.551 61.300 0.131 0.000 1.334 89 I CB -1.778 36.147 38.000 -0.125 0.000 1.040 89 I HN 0.212 nan 8.210 nan 0.000 0.405 90 E N 0.883 121.014 120.200 -0.116 0.000 2.077 90 E HA -0.263 4.087 4.350 0.001 0.000 0.193 90 E C 2.445 178.918 176.600 -0.211 0.000 0.989 90 E CA 1.217 57.533 56.400 -0.139 0.000 0.800 90 E CB 0.003 29.635 29.700 -0.113 0.000 0.746 90 E HN 0.308 nan 8.360 nan 0.000 0.452 91 R N -0.719 119.594 120.500 -0.312 0.000 2.075 91 R HA -0.131 4.210 4.340 0.001 0.000 0.232 91 R C 2.106 177.997 176.300 -0.682 0.000 1.126 91 R CA 1.689 57.486 56.100 -0.505 0.000 0.963 91 R CB -0.056 29.852 30.300 -0.654 0.000 0.858 91 R HN 0.343 nan 8.270 nan 0.000 0.435 92 H N -0.815 117.925 119.070 -0.551 0.000 2.516 92 H HA 0.080 4.636 4.556 0.001 0.000 0.284 92 H C 1.820 176.923 175.328 -0.376 0.000 0.999 92 H CA 0.690 56.373 56.048 -0.607 0.000 1.303 92 H CB 0.539 29.567 29.762 -1.223 0.000 1.452 92 H HN 0.182 nan 8.280 nan 0.000 0.530 93 I N -0.278 120.176 120.570 -0.194 0.000 3.228 93 I HA 0.108 4.278 4.170 0.001 0.000 0.279 93 I C 1.492 177.571 176.117 -0.063 0.000 1.221 93 I CA 0.997 62.264 61.300 -0.055 0.000 1.458 93 I CB -0.699 37.323 38.000 0.036 0.000 1.105 93 I HN 0.340 nan 8.210 nan 0.000 0.445 94 G N 1.661 110.397 108.800 -0.107 0.000 2.137 94 G HA2 -0.186 3.775 3.960 0.001 0.000 0.237 94 G HA3 -0.186 3.775 3.960 0.001 0.000 0.237 94 G C 0.074 174.940 174.900 -0.057 0.000 1.002 94 G CA 0.210 45.257 45.100 -0.088 0.000 0.702 94 G HN 0.183 nan 8.290 nan 0.000 0.515 95 V N 0.289 120.170 119.914 -0.055 0.000 2.483 95 V HA 0.595 4.715 4.120 0.001 0.000 0.297 95 V C 0.509 176.561 176.094 -0.070 0.000 1.027 95 V CA -0.951 61.327 62.300 -0.037 0.000 0.855 95 V CB 1.751 33.572 31.823 -0.002 0.000 0.995 95 V HN 0.519 nan 8.190 nan 0.000 0.424 96 R N 4.867 125.324 120.500 -0.072 0.000 2.308 96 R HA 0.474 4.815 4.340 0.001 0.000 0.305 96 R C -0.729 175.475 176.300 -0.160 0.000 1.053 96 R CA -0.656 55.379 56.100 -0.109 0.000 0.957 96 R CB 0.768 31.017 30.300 -0.086 0.000 1.022 96 R HN 0.565 nan 8.270 nan 0.000 0.461 97 I N 8.413 128.834 120.570 -0.249 0.000 2.308 97 I HA 0.146 4.317 4.170 0.001 0.000 0.293 97 I C -1.324 174.525 176.117 -0.446 0.000 1.078 97 I CA -2.633 58.405 61.300 -0.437 0.000 1.292 97 I CB 1.023 38.689 38.000 -0.556 0.000 1.423 97 I HN 0.675 nan 8.210 nan 0.000 0.493 98 P HA -0.042 nan 4.420 nan 0.000 0.227 98 P C 0.278 177.460 177.300 -0.196 0.000 1.161 98 P CA 0.670 63.555 63.100 -0.359 0.000 0.788 98 P CB 0.180 31.512 31.700 -0.614 0.000 0.822 99 F N 0.831 120.645 119.950 -0.228 0.000 2.380 99 F HA 0.754 5.282 4.527 0.001 0.000 0.321 99 F C -2.520 173.055 175.800 -0.374 0.000 1.103 99 F CA -3.621 54.288 58.000 -0.152 0.000 1.067 99 F CB -0.735 38.188 39.000 -0.129 0.000 1.265 99 F HN -0.281 nan 8.300 nan 0.000 0.517 100 P HA 0.391 nan 4.420 nan 0.000 0.279 100 P C -0.937 176.238 177.300 -0.208 0.000 1.252 100 P CA -0.151 62.518 63.100 -0.717 0.000 0.811 100 P CB 2.046 33.402 31.700 -0.574 0.000 1.035 101 I N 2.110 122.573 120.570 -0.179 0.000 2.466 101 I HA 0.365 4.535 4.170 0.001 0.000 0.289 101 I C 0.566 176.688 176.117 0.009 0.000 1.026 101 I CA -1.139 60.101 61.300 -0.099 0.000 1.078 101 I CB 1.882 39.720 38.000 -0.270 0.000 1.249 101 I HN 0.166 nan 8.210 nan 0.000 0.429 102 I N 4.827 125.402 120.570 0.008 0.000 2.588 102 I HA 0.250 4.421 4.170 0.001 0.000 0.283 102 I C 0.702 176.955 176.117 0.226 0.000 1.119 102 I CA 0.051 61.389 61.300 0.063 0.000 1.419 102 I CB 1.071 39.074 38.000 0.005 0.000 1.394 102 I HN 0.642 nan 8.210 nan 0.000 0.562 103 A N 4.483 127.385 122.820 0.136 0.000 2.253 103 A HA 0.342 4.663 4.320 0.001 0.000 0.316 103 A C -0.311 177.277 177.584 0.007 0.000 1.327 103 A CA -0.331 51.735 52.037 0.047 0.000 0.917 103 A CB 0.273 19.171 19.000 -0.169 0.000 1.162 103 A HN 0.718 nan 8.150 nan 0.000 0.535 104 D N 3.309 123.719 120.400 0.018 0.000 3.010 104 D HA 0.268 4.909 4.640 0.001 0.000 0.347 104 D C -2.351 173.937 176.300 -0.021 0.000 1.340 104 D CA -1.547 52.452 54.000 -0.002 0.000 0.858 104 D CB 0.708 41.513 40.800 0.008 0.000 1.111 104 D HN 0.326 nan 8.370 nan 0.000 0.482 105 P HA 0.059 nan 4.420 nan 0.000 0.272 105 P C 0.077 177.358 177.300 -0.032 0.000 1.223 105 P CA 0.199 63.277 63.100 -0.036 0.000 0.784 105 P CB 1.149 32.831 31.700 -0.029 0.000 0.923 106 Q N 0.241 120.018 119.800 -0.039 0.000 2.340 106 Q HA -0.177 4.164 4.340 0.001 0.000 0.174 106 Q C 1.108 177.090 176.000 -0.030 0.000 0.585 106 Q CA 1.577 57.360 55.803 -0.032 0.000 1.358 106 Q CB -2.842 25.883 28.738 -0.022 0.000 1.286 106 Q HN 1.008 nan 8.270 nan 0.000 0.940 107 G N 0.214 108.996 108.800 -0.031 0.000 2.341 107 G HA2 -0.391 3.570 3.960 0.001 0.000 0.292 107 G HA3 -0.391 3.570 3.960 0.001 0.000 0.292 107 G C 0.819 175.714 174.900 -0.009 0.000 1.021 107 G CA 1.488 46.577 45.100 -0.020 0.000 0.905 107 G HN 0.440 nan 8.290 nan 0.000 0.508 108 T N -0.545 114.002 114.554 -0.012 0.000 2.737 108 T HA -0.098 4.253 4.350 0.001 0.000 0.265 108 T C 2.616 177.309 174.700 -0.012 0.000 1.038 108 T CA 1.547 63.639 62.100 -0.013 0.000 1.144 108 T CB -0.071 68.788 68.868 -0.015 0.000 0.866 108 T HN 0.281 nan 8.240 nan 0.000 0.434 109 V N 1.763 121.672 119.914 -0.008 0.000 2.358 109 V HA -0.123 3.997 4.120 0.001 0.000 0.246 109 V C 2.925 179.021 176.094 0.002 0.000 1.047 109 V CA 1.536 63.831 62.300 -0.010 0.000 1.035 109 V CB -1.267 30.559 31.823 0.005 0.000 0.658 109 V HN 0.517 nan 8.190 nan 0.000 0.452 110 A N 0.088 122.922 122.820 0.025 0.000 1.948 110 A HA -0.318 4.002 4.320 0.001 0.000 0.220 110 A C 2.375 180.002 177.584 0.071 0.000 1.177 110 A CA 2.462 54.537 52.037 0.063 0.000 0.636 110 A CB -0.569 18.465 19.000 0.057 0.000 0.815 110 A HN 0.518 nan 8.150 nan 0.000 0.449 111 R N -1.107 119.414 120.500 0.035 0.000 2.061 111 R HA -0.139 4.201 4.340 0.001 0.000 0.230 111 R C 2.406 178.717 176.300 0.018 0.000 1.140 111 R CA 1.642 57.759 56.100 0.028 0.000 0.940 111 R CB -0.271 30.033 30.300 0.006 0.000 0.839 111 R HN 0.364 nan 8.270 nan 0.000 0.429 112 R N 0.677 121.167 120.500 -0.016 0.000 2.103 112 R HA -0.086 4.254 4.340 0.001 0.000 0.242 112 R C 1.651 177.922 176.300 -0.049 0.000 1.142 112 R CA 1.654 57.722 56.100 -0.053 0.000 0.960 112 R CB -0.470 29.769 30.300 -0.102 0.000 0.858 112 R HN 0.341 nan 8.270 nan 0.000 0.439 113 L N -0.646 120.560 121.223 -0.027 0.000 2.611 113 L HA 0.285 4.625 4.340 0.001 0.000 0.229 113 L C 0.830 177.893 176.870 0.323 0.000 1.137 113 L CA 0.266 55.127 54.840 0.035 0.000 0.901 113 L CB -0.252 41.707 42.059 -0.168 0.000 1.098 113 L HN 0.505 nan 8.230 nan 0.000 0.456 114 G N 1.188 110.118 108.800 0.217 0.000 2.356 114 G HA2 -0.286 3.675 3.960 0.001 0.000 0.296 114 G HA3 -0.286 3.675 3.960 0.001 0.000 0.296 114 G C 0.622 175.776 174.900 0.425 0.000 1.022 114 G CA 0.255 45.495 45.100 0.234 0.000 0.961 114 G HN 0.421 nan 8.290 nan 0.000 0.510 115 L N -1.286 120.177 121.223 0.400 0.000 2.592 115 L HA 0.324 4.665 4.340 0.001 0.000 0.227 115 L C 1.236 178.333 176.870 0.379 0.000 1.127 115 L CA 0.122 55.231 54.840 0.449 0.000 0.884 115 L CB 0.149 42.405 42.059 0.327 0.000 1.065 115 L HN 0.262 nan 8.230 nan 0.000 0.457 116 L N 0.175 121.600 121.223 0.336 0.000 2.262 116 L HA 0.330 4.670 4.340 0.001 0.000 0.288 116 L C 0.033 177.102 176.870 0.331 0.000 1.035 116 L CA -0.200 54.794 54.840 0.257 0.000 0.820 116 L CB 0.547 42.681 42.059 0.124 0.000 1.204 116 L HN 0.140 nan 8.230 nan 0.000 0.424 117 H N 1.180 120.285 119.070 0.058 0.000 2.748 117 H HA 0.333 4.889 4.556 0.001 0.000 0.315 117 H C 0.839 176.181 175.328 0.025 0.000 1.429 117 H CA -0.640 55.424 56.048 0.027 0.000 1.444 117 H CB 1.705 31.481 29.762 0.023 0.000 1.827 117 H HN 0.653 nan 8.280 nan 0.000 0.754 118 A N 0.429 123.334 122.820 0.142 0.000 2.076 118 A HA -0.191 4.129 4.320 0.001 0.000 0.220 118 A C 1.935 179.568 177.584 0.081 0.000 1.160 118 A CA 1.635 53.718 52.037 0.076 0.000 0.653 118 A CB -0.594 18.434 19.000 0.045 0.000 0.801 118 A HN 0.764 nan 8.150 nan 0.000 0.455 119 E N -0.384 119.878 120.200 0.105 0.000 2.012 119 E HA -0.090 4.260 4.350 0.001 0.000 0.197 119 E C 0.787 177.434 176.600 0.079 0.000 1.007 119 E CA 1.219 57.667 56.400 0.081 0.000 0.816 119 E CB -0.048 29.699 29.700 0.079 0.000 0.762 119 E HN 0.447 nan 8.360 nan 0.000 0.451 120 S N -2.117 113.641 115.700 0.097 0.000 2.526 120 S HA 0.503 4.974 4.470 0.001 0.000 0.293 120 S C -0.060 174.590 174.600 0.083 0.000 1.092 120 S CA -0.246 58.013 58.200 0.098 0.000 0.980 120 S CB 1.820 65.103 63.200 0.140 0.000 1.048 120 S HN 0.186 nan 8.310 nan 0.000 0.483 121 A N 2.851 125.704 122.820 0.056 0.000 2.195 121 A HA 0.190 4.511 4.320 0.001 0.000 0.210 121 A C 1.819 179.398 177.584 -0.009 0.000 1.165 121 A CA 1.207 53.261 52.037 0.028 0.000 0.806 121 A CB -0.507 18.503 19.000 0.017 0.000 0.847 121 A HN 0.817 nan 8.150 nan 0.000 0.482 122 T N -1.644 112.890 114.554 -0.034 0.000 3.018 122 T HA 0.174 4.525 4.350 0.001 0.000 0.246 122 T C 0.400 174.849 174.700 -0.418 0.000 1.026 122 T CA 0.084 62.058 62.100 -0.210 0.000 1.081 122 T CB -0.107 68.609 68.868 -0.254 0.000 0.970 122 T HN 0.491 nan 8.240 nan 0.000 0.475 123 H N 1.976 121.055 119.070 0.015 0.000 2.524 123 H HA 0.404 4.960 4.556 0.001 0.000 0.353 123 H C 0.132 175.478 175.328 0.029 0.000 1.136 123 H CA -0.353 55.697 56.048 0.004 0.000 1.193 123 H CB 1.733 31.488 29.762 -0.011 0.000 1.558 123 H HN 0.358 nan 8.280 nan 0.000 0.515 124 T N -0.696 113.933 114.554 0.126 0.000 2.813 124 T HA 0.317 4.668 4.350 0.001 0.000 0.297 124 T C 1.061 175.835 174.700 0.122 0.000 1.036 124 T CA -0.724 61.450 62.100 0.124 0.000 1.044 124 T CB 0.567 69.505 68.868 0.116 0.000 0.993 124 T HN 0.386 nan 8.240 nan 0.000 0.535 125 V N 0.207 120.179 119.914 0.097 0.000 3.610 125 V HA 0.512 4.633 4.120 0.001 0.000 0.285 125 V C 0.574 176.753 176.094 0.141 0.000 1.012 125 V CA -1.379 60.960 62.300 0.064 0.000 0.975 125 V CB -0.070 31.684 31.823 -0.114 0.000 1.247 125 V HN 0.881 nan 8.190 nan 0.000 0.424 126 R N 1.008 121.609 120.500 0.167 0.000 2.870 126 R HA 0.489 4.830 4.340 0.001 0.000 0.254 126 R C 0.325 176.727 176.300 0.170 0.000 1.392 126 R CA 0.254 56.483 56.100 0.214 0.000 1.322 126 R CB 0.275 30.711 30.300 0.227 0.000 1.205 126 R HN 1.007 nan 8.270 nan 0.000 0.597 127 G N 0.651 109.539 108.800 0.147 0.000 2.451 127 G HA2 0.491 4.452 3.960 0.001 0.000 0.303 127 G HA3 0.491 4.452 3.960 0.001 0.000 0.303 127 G C -0.758 174.157 174.900 0.024 0.000 1.166 127 G CA -0.322 44.759 45.100 -0.031 0.000 0.884 127 G HN 0.239 nan 8.290 nan 0.000 0.514 128 V N 0.719 120.506 119.914 -0.212 0.000 2.612 128 V HA 0.444 4.564 4.120 0.001 0.000 0.301 128 V C -1.390 174.553 176.094 -0.252 0.000 1.059 128 V CA -0.656 61.611 62.300 -0.056 0.000 0.886 128 V CB 1.482 33.272 31.823 -0.054 0.000 1.007 128 V HN 0.603 nan 8.190 nan 0.000 0.426 129 F N 4.527 124.471 119.950 -0.009 0.000 2.477 129 F HA 0.644 5.171 4.527 0.001 0.000 0.335 129 F C 0.066 175.810 175.800 -0.092 0.000 1.130 129 F CA -0.633 57.360 58.000 -0.013 0.000 0.948 129 F CB 1.743 40.802 39.000 0.098 0.000 1.154 129 F HN 0.265 nan 8.300 nan 0.000 0.439 130 I N 4.720 125.315 120.570 0.042 0.000 2.312 130 I HA 0.420 4.590 4.170 0.001 0.000 0.290 130 I C -0.803 175.236 176.117 -0.131 0.000 1.008 130 I CA -0.697 60.594 61.300 -0.016 0.000 1.226 130 I CB 1.083 39.136 38.000 0.087 0.000 1.371 130 I HN 0.205 nan 8.210 nan 0.000 0.468 131 V N 5.301 124.956 119.914 -0.431 0.000 2.555 131 V HA 0.301 4.421 4.120 0.001 0.000 0.302 131 V C -0.317 175.349 176.094 -0.713 0.000 1.038 131 V CA -0.763 61.156 62.300 -0.635 0.000 0.887 131 V CB 1.997 33.111 31.823 -1.181 0.000 0.991 131 V HN 0.789 nan 8.190 nan 0.000 0.434 132 D N 3.517 123.354 120.400 -0.938 0.000 2.451 132 D HA 0.434 5.074 4.640 0.001 0.000 0.259 132 D C 1.066 176.825 176.300 -0.901 0.000 1.201 132 D CA -0.099 52.867 54.000 -1.723 0.000 1.028 132 D CB 1.161 40.807 40.800 -1.922 0.000 1.095 132 D HN 0.540 nan 8.370 nan 0.000 0.539 133 A N -0.595 121.723 122.820 -0.837 0.000 2.259 133 A HA -0.086 4.234 4.320 0.001 0.000 0.212 133 A C 1.772 179.287 177.584 -0.116 0.000 1.178 133 A CA 0.739 52.659 52.037 -0.195 0.000 0.734 133 A CB -0.661 18.365 19.000 0.044 0.000 0.774 133 A HN 0.497 nan 8.150 nan 0.000 0.481 134 R N -1.776 118.605 120.500 -0.199 0.000 2.397 134 R HA 0.256 4.596 4.340 0.001 0.000 0.241 134 R C 1.161 177.423 176.300 -0.063 0.000 0.914 134 R CA 0.539 56.580 56.100 -0.098 0.000 1.071 134 R CB 0.245 30.483 30.300 -0.103 0.000 1.116 134 R HN 0.595 nan 8.270 nan 0.000 0.524 135 G N 0.874 109.623 108.800 -0.084 0.000 2.143 135 G HA2 -0.240 3.720 3.960 0.001 0.000 0.248 135 G HA3 -0.240 3.720 3.960 0.001 0.000 0.248 135 G C -0.010 174.889 174.900 -0.002 0.000 0.991 135 G CA 0.106 45.215 45.100 0.016 0.000 0.689 135 G HN 0.131 nan 8.290 nan 0.000 0.522 136 V N 1.644 121.488 119.914 -0.117 0.000 2.427 136 V HA 0.477 4.597 4.120 0.001 0.000 0.286 136 V C 1.163 177.191 176.094 -0.108 0.000 1.034 136 V CA -0.865 61.387 62.300 -0.080 0.000 0.893 136 V CB 1.674 33.437 31.823 -0.100 0.000 0.982 136 V HN 0.310 nan 8.190 nan 0.000 0.452 137 I N 6.015 126.591 120.570 0.010 0.000 2.587 137 I HA 0.151 4.321 4.170 0.001 0.000 0.284 137 I C 1.228 177.345 176.117 0.001 0.000 1.134 137 I CA 0.034 61.366 61.300 0.052 0.000 1.410 137 I CB 0.445 38.557 38.000 0.188 0.000 1.392 137 I HN 0.633 nan 8.210 nan 0.000 0.545 138 R N 3.439 123.925 120.500 -0.024 0.000 2.279 138 R HA 0.288 4.629 4.340 0.001 0.000 0.195 138 R C -0.065 176.255 176.300 0.034 0.000 0.905 138 R CA 0.383 56.482 56.100 -0.001 0.000 1.044 138 R CB 0.498 30.802 30.300 0.006 0.000 1.056 138 R HN 0.564 nan 8.270 nan 0.000 0.535 139 T N 0.621 115.192 114.554 0.029 0.000 2.886 139 T HA 0.541 4.892 4.350 0.001 0.000 0.330 139 T C -0.968 173.693 174.700 -0.064 0.000 1.488 139 T CA -0.575 61.530 62.100 0.008 0.000 1.054 139 T CB 2.458 71.343 68.868 0.028 0.000 1.348 139 T HN -0.125 nan 8.240 nan 0.000 0.489 140 M N 2.880 122.409 119.600 -0.119 0.000 2.324 140 M HA 0.596 5.076 4.480 0.001 0.000 0.288 140 M C -1.675 174.470 176.300 -0.259 0.000 1.097 140 M CA -0.682 54.409 55.300 -0.349 0.000 0.928 140 M CB 2.254 34.631 32.600 -0.371 0.000 1.648 140 M HN 0.311 nan 8.290 nan 0.000 0.460 141 L N 2.522 123.510 121.223 -0.391 0.000 2.408 141 L HA 0.609 4.950 4.340 0.001 0.000 0.268 141 L C -1.669 175.032 176.870 -0.282 0.000 0.986 141 L CA -0.775 53.984 54.840 -0.135 0.000 0.820 141 L CB 1.927 44.033 42.059 0.078 0.000 1.303 141 L HN 0.588 nan 8.230 nan 0.000 0.411 142 Y N 1.658 122.024 120.300 0.110 0.000 2.447 142 Y HA 0.479 5.029 4.550 0.001 0.000 0.325 142 Y C -0.698 175.265 175.900 0.105 0.000 0.976 142 Y CA -0.567 57.593 58.100 0.100 0.000 1.280 142 Y CB 1.016 39.513 38.460 0.061 0.000 1.104 142 Y HN 0.307 nan 8.280 nan 0.000 0.486 143 Y N 4.899 125.244 120.300 0.075 0.000 2.352 143 Y HA 0.464 5.014 4.550 0.001 0.000 0.326 143 Y C -2.053 173.877 175.900 0.051 0.000 1.166 143 Y CA -2.714 55.421 58.100 0.059 0.000 1.182 143 Y CB 1.205 39.694 38.460 0.047 0.000 1.216 143 Y HN 0.354 nan 8.280 nan 0.000 0.474 144 P HA 0.098 nan 4.420 nan 0.000 0.279 144 P C 0.334 177.708 177.300 0.123 0.000 1.276 144 P CA -0.345 62.814 63.100 0.098 0.000 0.801 144 P CB 0.972 32.705 31.700 0.055 0.000 1.127 145 M N 0.391 120.046 119.600 0.092 0.000 2.106 145 M HA -0.156 4.325 4.480 0.001 0.000 0.259 145 M C 1.636 177.990 176.300 0.091 0.000 1.068 145 M CA 2.000 57.355 55.300 0.092 0.000 1.100 145 M CB -1.673 30.965 32.600 0.063 0.000 1.351 145 M HN 0.480 nan 8.290 nan 0.000 0.404 146 E N 0.373 120.619 120.200 0.077 0.000 2.502 146 E HA 0.044 4.395 4.350 0.001 0.000 0.194 146 E C 0.407 177.058 176.600 0.085 0.000 1.062 146 E CA 0.214 56.656 56.400 0.069 0.000 0.867 146 E CB -0.085 29.644 29.700 0.049 0.000 0.888 146 E HN 0.431 nan 8.360 nan 0.000 0.510 147 L N 1.317 122.613 121.223 0.121 0.000 2.372 147 L HA 0.502 4.843 4.340 0.001 0.000 0.274 147 L C -0.080 176.910 176.870 0.201 0.000 0.988 147 L CA -0.747 54.185 54.840 0.154 0.000 0.833 147 L CB 1.818 43.976 42.059 0.164 0.000 1.236 147 L HN 0.048 nan 8.230 nan 0.000 0.410 148 G N 3.796 112.679 108.800 0.138 0.000 2.432 148 G HA2 0.373 4.333 3.960 0.001 0.000 0.257 148 G HA3 0.373 4.333 3.960 0.001 0.000 0.257 148 G C -0.056 174.856 174.900 0.020 0.000 1.238 148 G CA -0.426 44.723 45.100 0.082 0.000 0.838 148 G HN 0.650 nan 8.290 nan 0.000 0.547 149 R N -0.330 120.054 120.500 -0.194 0.000 2.726 149 R HA 0.273 4.614 4.340 0.001 0.000 0.272 149 R C -0.276 175.848 176.300 -0.294 0.000 1.097 149 R CA -0.561 55.229 56.100 -0.516 0.000 1.198 149 R CB 0.511 30.360 30.300 -0.750 0.000 1.114 149 R HN 0.352 nan 8.270 nan 0.000 0.550 150 L N 2.196 123.256 121.223 -0.272 0.000 2.321 150 L HA 0.149 4.490 4.340 0.001 0.000 0.272 150 L C 0.480 177.189 176.870 -0.268 0.000 1.050 150 L CA 0.010 54.744 54.840 -0.177 0.000 0.893 150 L CB 1.404 43.428 42.059 -0.058 0.000 1.272 150 L HN 0.532 nan 8.230 nan 0.000 0.435 151 V N 2.764 122.449 119.914 -0.382 0.000 2.380 151 V HA -0.249 3.871 4.120 0.001 0.000 0.251 151 V C 1.660 177.571 176.094 -0.306 0.000 1.063 151 V CA 1.927 63.930 62.300 -0.496 0.000 1.055 151 V CB -0.636 30.748 31.823 -0.731 0.000 0.657 151 V HN 0.744 nan 8.190 nan 0.000 0.455 152 D N -0.201 120.054 120.400 -0.242 0.000 2.218 152 D HA -0.180 4.460 4.640 0.001 0.000 0.204 152 D C 2.183 178.378 176.300 -0.176 0.000 0.976 152 D CA 1.414 55.277 54.000 -0.228 0.000 0.853 152 D CB -0.003 40.726 40.800 -0.119 0.000 0.939 152 D HN 0.572 nan 8.370 nan 0.000 0.481 153 E N 1.130 121.261 120.200 -0.115 0.000 2.106 153 E HA -0.090 4.261 4.350 0.001 0.000 0.192 153 E C 2.086 178.650 176.600 -0.060 0.000 0.984 153 E CA 0.574 56.944 56.400 -0.051 0.000 0.806 153 E CB -0.361 29.332 29.700 -0.012 0.000 0.750 153 E HN 0.284 nan 8.360 nan 0.000 0.458 154 I N 0.192 120.710 120.570 -0.087 0.000 2.361 154 I HA -0.236 3.934 4.170 0.001 0.000 0.251 154 I C 2.180 178.272 176.117 -0.042 0.000 1.133 154 I CA 0.749 62.042 61.300 -0.012 0.000 1.413 154 I CB -0.196 37.834 38.000 0.050 0.000 1.073 154 I HN 0.167 nan 8.210 nan 0.000 0.424 155 L N 0.123 121.177 121.223 -0.281 0.000 2.109 155 L HA -0.152 4.189 4.340 0.001 0.000 0.207 155 L C 2.772 179.426 176.870 -0.361 0.000 1.086 155 L CA 1.076 55.508 54.840 -0.679 0.000 0.760 155 L CB -0.448 40.739 42.059 -1.454 0.000 0.910 155 L HN 0.167 nan 8.230 nan 0.000 0.437 156 R N 0.512 120.940 120.500 -0.120 0.000 2.081 156 R HA -0.162 4.178 4.340 0.001 0.000 0.235 156 R C 2.277 178.633 176.300 0.094 0.000 1.131 156 R CA 1.459 57.652 56.100 0.155 0.000 0.960 156 R CB -0.210 30.184 30.300 0.157 0.000 0.856 156 R HN 0.295 nan 8.270 nan 0.000 0.436 157 I N 0.563 121.151 120.570 0.029 0.000 2.142 157 I HA -0.282 3.889 4.170 0.001 0.000 0.240 157 I C 2.418 178.526 176.117 -0.015 0.000 1.078 157 I CA 1.500 62.816 61.300 0.028 0.000 1.343 157 I CB -0.392 37.632 38.000 0.041 0.000 1.046 157 I HN 0.127 nan 8.210 nan 0.000 0.405 158 V N -1.410 118.471 119.914 -0.056 0.000 2.407 158 V HA -0.217 3.904 4.120 0.001 0.000 0.248 158 V C 2.528 178.436 176.094 -0.309 0.000 1.055 158 V CA 1.526 63.696 62.300 -0.216 0.000 1.049 158 V CB -0.845 30.858 31.823 -0.201 0.000 0.662 158 V HN 0.282 nan 8.190 nan 0.000 0.455 159 K N 1.268 121.587 120.400 -0.136 0.000 2.026 159 K HA -0.030 4.291 4.320 0.001 0.000 0.208 159 K C 2.348 178.883 176.600 -0.109 0.000 1.048 159 K CA 2.062 58.317 56.287 -0.054 0.000 0.929 159 K CB -0.967 31.660 32.500 0.212 0.000 0.713 159 K HN 0.604 nan 8.250 nan 0.000 0.439 160 A N 1.002 123.769 122.820 -0.089 0.000 1.898 160 A HA -0.093 4.227 4.320 0.001 0.000 0.216 160 A C 2.424 179.876 177.584 -0.221 0.000 1.181 160 A CA 1.211 53.100 52.037 -0.247 0.000 0.620 160 A CB -0.575 18.329 19.000 -0.160 0.000 0.819 160 A HN 0.267 nan 8.150 nan 0.000 0.442 161 L N -0.850 120.301 121.223 -0.121 0.000 2.046 161 L HA -0.202 4.138 4.340 0.001 0.000 0.208 161 L C 2.602 179.459 176.870 -0.022 0.000 1.077 161 L CA 1.712 56.545 54.840 -0.011 0.000 0.747 161 L CB -0.412 41.753 42.059 0.176 0.000 0.896 161 L HN 0.350 nan 8.230 nan 0.000 0.432 162 K N 0.009 120.280 120.400 -0.214 0.000 2.057 162 K HA -0.140 4.180 4.320 0.001 0.000 0.207 162 K C 2.118 178.656 176.600 -0.102 0.000 1.049 162 K CA 1.138 57.307 56.287 -0.196 0.000 0.931 162 K CB -0.121 32.136 32.500 -0.405 0.000 0.714 162 K HN 0.210 nan 8.250 nan 0.000 0.440 163 L N -0.189 120.941 121.223 -0.155 0.000 2.017 163 L HA -0.141 4.200 4.340 0.001 0.000 0.208 163 L C 2.521 179.315 176.870 -0.128 0.000 1.073 163 L CA 1.475 56.224 54.840 -0.152 0.000 0.745 163 L CB -0.806 41.096 42.059 -0.262 0.000 0.894 163 L HN 0.376 nan 8.230 nan 0.000 0.432 164 G N -0.438 108.272 108.800 -0.151 0.000 2.440 164 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 164 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 164 G C 1.123 176.004 174.900 -0.033 0.000 1.154 164 G CA 0.970 46.006 45.100 -0.107 0.000 0.767 164 G HN 0.315 nan 8.290 nan 0.000 0.552 165 D N 0.149 120.557 120.400 0.013 0.000 2.117 165 D HA -0.057 4.584 4.640 0.001 0.000 0.198 165 D C 2.655 178.977 176.300 0.038 0.000 0.982 165 D CA 1.233 55.265 54.000 0.054 0.000 0.828 165 D CB -0.351 40.531 40.800 0.136 0.000 0.967 165 D HN 0.272 nan 8.370 nan 0.000 0.464 166 S N -0.279 115.435 115.700 0.023 0.000 2.357 166 S HA -0.041 4.430 4.470 0.001 0.000 0.221 166 S C 1.571 176.177 174.600 0.010 0.000 1.031 166 S CA 0.492 58.703 58.200 0.019 0.000 0.982 166 S CB 0.034 63.239 63.200 0.008 0.000 0.853 166 S HN 0.063 nan 8.310 nan 0.000 0.458 167 L N 0.650 121.869 121.223 -0.008 0.000 2.591 167 L HA 0.302 4.643 4.340 0.001 0.000 0.228 167 L C 0.345 177.214 176.870 -0.002 0.000 1.133 167 L CA 0.690 55.528 54.840 -0.003 0.000 0.880 167 L CB -1.334 40.715 42.059 -0.016 0.000 1.033 167 L HN 0.234 nan 8.230 nan 0.000 0.450 168 K N 0.843 121.240 120.400 -0.004 0.000 3.393 168 K HA -0.181 4.139 4.320 0.001 0.000 0.272 168 K C -0.229 176.358 176.600 -0.021 0.000 1.004 168 K CA 0.476 56.761 56.287 -0.003 0.000 0.764 168 K CB -0.780 31.728 32.500 0.013 0.000 1.373 168 K HN 0.181 nan 8.250 nan 0.000 0.458 169 R N -0.689 119.785 120.500 -0.044 0.000 2.774 169 R HA 0.767 5.108 4.340 0.001 0.000 0.272 169 R C -0.581 175.667 176.300 -0.087 0.000 1.000 169 R CA -0.506 55.555 56.100 -0.065 0.000 0.906 169 R CB 1.884 32.141 30.300 -0.072 0.000 1.227 169 R HN 0.181 nan 8.270 nan 0.000 0.468 170 A N 1.133 123.901 122.820 -0.088 0.000 2.295 170 A HA 0.610 4.931 4.320 0.001 0.000 0.318 170 A C -0.385 177.111 177.584 -0.145 0.000 1.134 170 A CA -0.562 51.415 52.037 -0.100 0.000 0.827 170 A CB 1.024 19.975 19.000 -0.081 0.000 1.136 170 A HN 0.307 nan 8.150 nan 0.000 0.493 171 V N 4.069 123.884 119.914 -0.166 0.000 2.370 171 V HA 0.369 4.490 4.120 0.001 0.000 0.279 171 V C -1.740 174.299 176.094 -0.092 0.000 1.029 171 V CA -1.137 61.029 62.300 -0.224 0.000 0.870 171 V CB 0.962 32.595 31.823 -0.316 0.000 0.984 171 V HN 0.933 nan 8.190 nan 0.000 0.451 172 P HA 0.275 nan 4.420 nan 0.000 0.272 172 P C -0.286 177.059 177.300 0.074 0.000 1.240 172 P CA -0.272 62.835 63.100 0.013 0.000 0.791 172 P CB 0.862 32.581 31.700 0.031 0.000 0.978 173 A N 1.426 124.272 122.820 0.043 0.000 2.511 173 A HA 0.096 4.416 4.320 0.001 0.000 0.242 173 A C 0.780 178.410 177.584 0.077 0.000 1.069 173 A CA 0.376 52.445 52.037 0.053 0.000 0.763 173 A CB -0.782 18.235 19.000 0.027 0.000 1.001 173 A HN 0.735 nan 8.150 nan 0.000 0.498 174 D N -0.815 119.635 120.400 0.083 0.000 3.079 174 D HA -0.181 4.460 4.640 0.001 0.000 0.214 174 D C -0.175 176.175 176.300 0.082 0.000 1.145 174 D CA 1.528 55.566 54.000 0.064 0.000 0.958 174 D CB -1.844 38.967 40.800 0.018 0.000 1.117 174 D HN 0.795 nan 8.370 nan 0.000 0.416 175 W N 3.037 124.319 121.300 -0.030 0.000 2.231 175 W HA 0.142 4.802 4.660 0.001 0.000 0.341 175 W C -1.418 175.084 176.519 -0.029 0.000 1.298 175 W CA -0.576 56.749 57.345 -0.034 0.000 1.266 175 W CB 0.487 29.928 29.460 -0.031 0.000 1.172 175 W HN -0.111 nan 8.180 nan 0.000 0.568 176 P HA 0.040 nan 4.420 nan 0.000 0.253 176 P C -0.607 176.293 177.300 -0.666 0.000 1.459 176 P CA 0.521 62.666 63.100 -1.591 0.000 0.908 176 P CB 0.201 30.734 31.700 -1.944 0.000 1.470 177 N N 0.797 119.289 118.700 -0.347 0.000 2.598 177 N HA 0.050 4.790 4.740 0.001 0.000 0.309 177 N C -0.057 175.384 175.510 -0.114 0.000 1.645 177 N CA -0.196 52.731 53.050 -0.204 0.000 0.936 177 N CB -0.067 38.324 38.487 -0.160 0.000 1.323 177 N HN 0.228 nan 8.380 nan 0.000 0.497 178 N N 1.118 119.765 118.700 -0.089 0.000 2.483 178 N HA -0.022 4.718 4.740 0.001 0.000 0.264 178 N C 0.617 176.089 175.510 -0.064 0.000 1.197 178 N CA 0.314 53.340 53.050 -0.040 0.000 0.927 178 N CB 1.195 39.681 38.487 -0.001 0.000 1.065 178 N HN 0.121 nan 8.380 nan 0.000 0.461 179 E N 2.775 122.946 120.200 -0.049 0.000 2.265 179 E HA -0.106 4.245 4.350 0.001 0.000 0.196 179 E C 1.243 177.799 176.600 -0.073 0.000 0.996 179 E CA 1.204 57.572 56.400 -0.053 0.000 0.832 179 E CB 0.197 29.876 29.700 -0.035 0.000 0.756 179 E HN 0.672 nan 8.360 nan 0.000 0.491 180 I N -0.109 120.404 120.570 -0.096 0.000 2.685 180 I HA -0.006 4.165 4.170 0.001 0.000 0.251 180 I C 1.910 177.863 176.117 -0.274 0.000 1.102 180 I CA 0.617 61.822 61.300 -0.159 0.000 1.442 180 I CB 0.100 38.014 38.000 -0.142 0.000 1.194 180 I HN 0.079 nan 8.210 nan 0.000 0.448 181 I N -1.752 118.619 120.570 -0.333 0.000 3.936 181 I HA 0.541 4.711 4.170 0.001 0.000 0.330 181 I C 1.181 177.179 176.117 -0.198 0.000 1.509 181 I CA 0.014 61.027 61.300 -0.478 0.000 1.126 181 I CB 0.074 37.401 38.000 -1.122 0.000 1.115 181 I HN 0.273 nan 8.210 nan 0.000 0.424 182 G N 3.936 112.661 108.800 -0.125 0.000 2.646 182 G HA2 -0.407 3.553 3.960 0.001 0.000 0.324 182 G HA3 -0.407 3.553 3.960 0.001 0.000 0.324 182 G C 0.668 175.510 174.900 -0.097 0.000 1.195 182 G CA 0.988 46.031 45.100 -0.095 0.000 0.976 182 G HN 0.783 nan 8.290 nan 0.000 0.546 183 E N 1.626 121.789 120.200 -0.062 0.000 2.444 183 E HA 0.446 4.796 4.350 0.001 0.000 0.191 183 E C 1.251 178.060 176.600 0.347 0.000 1.041 183 E CA 0.208 56.586 56.400 -0.035 0.000 0.883 183 E CB 0.095 29.724 29.700 -0.118 0.000 1.024 183 E HN 0.848 nan 8.360 nan 0.000 0.470 184 G N 1.403 110.341 108.800 0.230 0.000 2.664 184 G HA2 0.330 4.291 3.960 0.001 0.000 0.242 184 G HA3 0.330 4.291 3.960 0.001 0.000 0.242 184 G C -0.443 174.633 174.900 0.294 0.000 1.225 184 G CA -0.344 44.934 45.100 0.296 0.000 0.849 184 G HN 0.146 nan 8.290 nan 0.000 0.581 185 L N 0.335 121.725 121.223 0.278 0.000 2.381 185 L HA 0.436 4.776 4.340 0.001 0.000 0.268 185 L C -0.189 176.777 176.870 0.160 0.000 0.997 185 L CA -0.858 54.050 54.840 0.112 0.000 0.818 185 L CB 2.292 44.358 42.059 0.011 0.000 1.310 185 L HN 0.350 nan 8.230 nan 0.000 0.416 186 I N 2.407 123.010 120.570 0.055 0.000 2.395 186 I HA 0.154 4.325 4.170 0.001 0.000 0.289 186 I C -0.013 176.088 176.117 -0.025 0.000 1.023 186 I CA -0.504 60.827 61.300 0.050 0.000 1.350 186 I CB 1.583 39.543 38.000 -0.066 0.000 1.409 186 I HN 0.199 nan 8.210 nan 0.000 0.507 187 V N 8.537 128.414 119.914 -0.061 0.000 2.530 187 V HA 0.144 4.265 4.120 0.001 0.000 0.282 187 V C -2.001 174.051 176.094 -0.071 0.000 1.048 187 V CA -1.534 60.672 62.300 -0.157 0.000 0.997 187 V CB 0.474 32.052 31.823 -0.408 0.000 0.987 187 V HN 0.611 nan 8.190 nan 0.000 0.477 188 P HA 0.106 nan 4.420 nan 0.000 0.261 188 P C -2.484 174.843 177.300 0.044 0.000 1.183 188 P CA -0.562 62.538 63.100 -0.000 0.000 0.761 188 P CB -0.236 31.468 31.700 0.007 0.000 0.785 189 P HA 0.125 nan 4.420 nan 0.000 0.266 189 P C -2.306 175.125 177.300 0.219 0.000 1.195 189 P CA -0.860 62.342 63.100 0.171 0.000 0.768 189 P CB -0.694 31.108 31.700 0.170 0.000 0.838 190 P HA 0.083 nan 4.420 nan 0.000 0.269 190 P C 0.330 177.793 177.300 0.272 0.000 1.215 190 P CA 0.303 63.573 63.100 0.283 0.000 0.780 190 P CB 0.347 32.256 31.700 0.348 0.000 0.898 191 T N -1.639 113.007 114.554 0.153 0.000 3.040 191 T HA 0.156 4.507 4.350 0.001 0.000 0.266 191 T C 0.342 175.075 174.700 0.055 0.000 1.005 191 T CA 0.117 62.286 62.100 0.115 0.000 0.906 191 T CB -0.028 68.888 68.868 0.080 0.000 1.082 191 T HN 0.622 nan 8.240 nan 0.000 0.531 192 T N -1.444 113.122 114.554 0.020 0.000 2.896 192 T HA 0.474 4.824 4.350 0.001 0.000 0.297 192 T C 0.551 175.186 174.700 -0.108 0.000 1.108 192 T CA -0.789 61.291 62.100 -0.033 0.000 1.004 192 T CB 2.388 71.247 68.868 -0.015 0.000 1.159 192 T HN -0.096 nan 8.240 nan 0.000 0.499 193 E N 0.558 120.673 120.200 -0.142 0.000 2.118 193 E HA -0.174 4.176 4.350 0.001 0.000 0.195 193 E C 1.179 177.691 176.600 -0.147 0.000 0.992 193 E CA 1.669 57.945 56.400 -0.208 0.000 0.804 193 E CB -0.051 29.555 29.700 -0.157 0.000 0.741 193 E HN 0.687 nan 8.360 nan 0.000 0.458 194 D N 1.017 121.368 120.400 -0.082 0.000 2.092 194 D HA -0.207 4.433 4.640 0.001 0.000 0.193 194 D C 1.929 178.211 176.300 -0.030 0.000 0.994 194 D CA 1.178 55.150 54.000 -0.047 0.000 0.828 194 D CB -0.560 40.225 40.800 -0.025 0.000 0.963 194 D HN 0.237 nan 8.370 nan 0.000 0.450 195 Q N 0.388 120.179 119.800 -0.015 0.000 2.050 195 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 195 Q C 2.338 178.363 176.000 0.042 0.000 0.980 195 Q CA 1.436 57.256 55.803 0.028 0.000 0.840 195 Q CB -0.219 28.553 28.738 0.057 0.000 0.898 195 Q HN 0.294 nan 8.270 nan 0.000 0.424 196 A N 1.472 124.280 122.820 -0.021 0.000 1.873 196 A HA -0.282 4.038 4.320 0.001 0.000 0.218 196 A C 2.042 179.625 177.584 -0.001 0.000 1.193 196 A CA 1.914 53.935 52.037 -0.027 0.000 0.629 196 A CB -0.651 18.039 19.000 -0.516 0.000 0.826 196 A HN 0.292 nan 8.150 nan 0.000 0.447 197 R N -0.449 120.010 120.500 -0.068 0.000 2.081 197 R HA -0.074 4.266 4.340 0.001 0.000 0.235 197 R C 2.235 178.544 176.300 0.015 0.000 1.131 197 R CA 1.556 57.638 56.100 -0.030 0.000 0.960 197 R CB -0.444 29.826 30.300 -0.050 0.000 0.856 197 R HN 0.431 nan 8.270 nan 0.000 0.436 198 A N 0.854 123.687 122.820 0.021 0.000 1.933 198 A HA -0.175 4.146 4.320 0.001 0.000 0.218 198 A C 2.194 179.813 177.584 0.058 0.000 1.175 198 A CA 1.493 53.549 52.037 0.033 0.000 0.628 198 A CB -0.527 18.492 19.000 0.032 0.000 0.814 198 A HN 0.433 nan 8.150 nan 0.000 0.444 199 R N -1.277 119.282 120.500 0.099 0.000 2.073 199 R HA -0.035 4.305 4.340 0.001 0.000 0.229 199 R C 1.886 178.259 176.300 0.121 0.000 1.120 199 R CA 1.547 57.733 56.100 0.143 0.000 0.967 199 R CB -0.230 30.197 30.300 0.211 0.000 0.862 199 R HN 0.359 nan 8.270 nan 0.000 0.436 200 M N 0.481 120.154 119.600 0.122 0.000 2.460 200 M HA -0.085 4.396 4.480 0.001 0.000 0.263 200 M C 1.739 178.068 176.300 0.048 0.000 1.071 200 M CA 1.313 56.672 55.300 0.098 0.000 1.096 200 M CB -0.439 32.234 32.600 0.122 0.000 1.408 200 M HN 0.300 nan 8.290 nan 0.000 0.463 201 E N 0.239 120.462 120.200 0.037 0.000 2.060 201 E HA -0.110 4.241 4.350 0.001 0.000 0.189 201 E C 1.978 178.575 176.600 -0.004 0.000 0.974 201 E CA 1.288 57.696 56.400 0.013 0.000 0.808 201 E CB 0.241 29.947 29.700 0.010 0.000 0.768 201 E HN 0.483 nan 8.360 nan 0.000 0.453 202 S N -0.247 115.449 115.700 -0.007 0.000 2.442 202 S HA -0.065 4.405 4.470 0.001 0.000 0.236 202 S C 1.717 176.272 174.600 -0.074 0.000 1.007 202 S CA 0.834 59.008 58.200 -0.042 0.000 0.965 202 S CB -0.636 62.533 63.200 -0.052 0.000 0.773 202 S HN 0.478 nan 8.310 nan 0.000 0.504 203 G N 1.713 110.480 108.800 -0.055 0.000 2.379 203 G HA2 -0.375 3.585 3.960 0.001 0.000 0.297 203 G HA3 -0.375 3.585 3.960 0.001 0.000 0.297 203 G C 0.444 175.254 174.900 -0.149 0.000 1.004 203 G CA 0.708 45.764 45.100 -0.075 0.000 0.921 203 G HN 0.752 nan 8.290 nan 0.000 0.511 204 Q N -1.400 118.252 119.800 -0.247 0.000 2.424 204 Q HA 0.239 4.579 4.340 0.001 0.000 0.204 204 Q C 0.070 175.654 176.000 -0.694 0.000 0.933 204 Q CA 0.398 55.896 55.803 -0.509 0.000 0.929 204 Q CB 0.209 28.528 28.738 -0.699 0.000 1.037 204 Q HN 0.691 nan 8.270 nan 0.000 0.511 205 Y N -0.889 119.339 120.300 -0.120 0.000 2.588 205 Y HA 0.450 5.000 4.550 0.001 0.000 0.343 205 Y C -0.556 175.146 175.900 -0.329 0.000 1.065 205 Y CA -1.383 56.592 58.100 -0.209 0.000 1.038 205 Y CB 1.152 39.508 38.460 -0.173 0.000 1.297 205 Y HN -0.216 nan 8.280 nan 0.000 0.467 206 R N 0.715 120.974 120.500 -0.401 0.000 2.537 206 R HA 0.413 4.753 4.340 0.001 0.000 0.280 206 R C -1.153 174.709 176.300 -0.730 0.000 1.058 206 R CA 0.272 55.956 56.100 -0.693 0.000 1.057 206 R CB 0.382 29.960 30.300 -1.204 0.000 0.973 206 R HN 0.652 nan 8.270 nan 0.000 0.438 207 c N 3.826 122.170 118.600 -0.426 0.000 2.880 207 c HA 0.304 4.874 4.570 0.001 0.000 0.320 207 c C 0.526 174.514 174.090 -0.171 0.000 1.176 207 c CA -0.740 55.461 56.329 -0.212 0.000 1.390 207 c CB 1.435 43.895 42.510 -0.083 0.000 1.846 207 c HN 0.728 nan 8.230 nan 0.000 0.478 208 L N 2.131 123.219 121.223 -0.225 0.000 2.357 208 L HA 0.397 4.737 4.340 0.001 0.000 0.211 208 L C 0.729 177.392 176.870 -0.344 0.000 1.075 208 L CA 1.767 56.402 54.840 -0.342 0.000 0.830 208 L CB -0.557 41.093 42.059 -0.681 0.000 0.996 208 L HN 0.754 nan 8.230 nan 0.000 0.467 209 D N -2.712 117.420 120.400 -0.447 0.000 2.671 209 D HA 0.032 4.673 4.640 0.001 0.000 0.273 209 D C 0.657 176.702 176.300 -0.424 0.000 1.264 209 D CA -0.455 53.254 54.000 -0.485 0.000 0.788 209 D CB 0.597 40.870 40.800 -0.879 0.000 1.324 209 D HN 0.025 nan 8.370 nan 0.000 0.424 210 W N 1.356 122.603 121.300 -0.089 0.000 2.359 210 W HA -0.076 4.585 4.660 0.001 0.000 0.275 210 W C 1.029 177.616 176.519 0.113 0.000 1.217 210 W CA 0.493 57.863 57.345 0.042 0.000 1.196 210 W CB -0.882 28.651 29.460 0.121 0.000 1.129 210 W HN 0.512 nan 8.180 nan 0.000 0.566 211 W N -1.637 119.320 121.300 -0.572 0.000 3.220 211 W HA 0.385 5.046 4.660 0.001 0.000 0.328 211 W C -0.529 175.921 176.519 -0.114 0.000 1.205 211 W CA -1.032 56.044 57.345 -0.449 0.000 1.773 211 W CB -1.520 27.345 29.460 -0.992 0.000 1.086 211 W HN -0.131 nan 8.180 nan 0.000 0.622 212 F N 2.419 122.038 119.950 -0.552 0.000 2.809 212 F HA 0.459 4.987 4.527 0.001 0.000 0.369 212 F C -0.905 174.839 175.800 -0.093 0.000 1.225 212 F CA -0.340 57.442 58.000 -0.363 0.000 1.201 212 F CB 0.172 38.702 39.000 -0.783 0.000 1.527 212 F HN -0.312 nan 8.300 nan 0.000 0.565 213 c N 2.661 121.471 118.600 0.350 0.000 2.614 213 c HA 0.753 5.324 4.570 0.001 0.000 0.320 213 c C -0.881 173.380 174.090 0.284 0.000 1.200 213 c CA -0.589 55.864 56.329 0.206 0.000 1.700 213 c CB 0.891 43.418 42.510 0.029 0.000 2.275 213 c HN 0.949 nan 8.230 nan 0.000 0.492 214 W N 1.914 123.237 121.300 0.039 0.000 3.005 214 W HA 0.734 5.395 4.660 0.001 0.000 0.343 214 W C -1.569 174.988 176.519 0.064 0.000 1.243 214 W CA -0.602 56.748 57.345 0.009 0.000 1.186 214 W CB 0.447 29.975 29.460 0.114 0.000 1.453 214 W HN 0.667 nan 8.180 nan 0.000 0.575 215 D N -0.759 119.748 120.400 0.179 0.000 2.895 215 D HA 0.552 5.192 4.640 0.001 0.000 0.320 215 D C -0.850 175.638 176.300 0.313 0.000 1.249 215 D CA -0.382 53.704 54.000 0.144 0.000 0.997 215 D CB 1.101 42.003 40.800 0.171 0.000 1.430 215 D HN 0.533 nan 8.370 nan 0.000 0.558 216 T N -2.461 112.223 114.554 0.218 0.000 3.410 216 T HA 0.433 4.783 4.350 0.001 0.000 0.328 216 T C -1.929 172.862 174.700 0.151 0.000 1.567 216 T CA -0.937 61.292 62.100 0.214 0.000 1.626 216 T CB 0.917 69.903 68.868 0.196 0.000 0.939 216 T HN 0.299 nan 8.240 nan 0.000 0.656 217 P HA 0.259 nan 4.420 nan 0.000 0.235 217 P C 0.581 177.935 177.300 0.090 0.000 1.177 217 P CA -0.063 63.095 63.100 0.098 0.000 0.785 217 P CB 0.047 31.796 31.700 0.081 0.000 0.885 218 A N 1.423 124.317 122.820 0.123 0.000 2.454 218 A HA 0.382 4.702 4.320 0.001 0.000 0.260 218 A C 0.868 178.518 177.584 0.111 0.000 1.106 218 A CA -0.182 51.935 52.037 0.133 0.000 0.780 218 A CB -0.197 18.956 19.000 0.255 0.000 1.044 218 A HN 0.341 nan 8.150 nan 0.000 0.498 219 S N 3.006 118.751 115.700 0.075 0.000 2.573 219 S HA 0.091 4.562 4.470 0.001 0.000 0.277 219 S C 1.153 175.777 174.600 0.041 0.000 1.346 219 S CA 0.007 58.236 58.200 0.048 0.000 1.034 219 S CB 0.448 63.666 63.200 0.029 0.000 0.879 219 S HN 0.726 nan 8.310 nan 0.000 0.528 220 R N 0.988 121.499 120.500 0.018 0.000 2.103 220 R HA -0.132 4.209 4.340 0.001 0.000 0.242 220 R C 1.448 177.733 176.300 -0.024 0.000 1.142 220 R CA 2.004 58.101 56.100 -0.005 0.000 0.960 220 R CB -0.592 29.702 30.300 -0.011 0.000 0.858 220 R HN 0.693 nan 8.270 nan 0.000 0.439 221 D N 0.419 120.807 120.400 -0.019 0.000 2.117 221 D HA -0.129 4.511 4.640 0.001 0.000 0.197 221 D C 1.493 177.765 176.300 -0.046 0.000 0.987 221 D CA 1.138 55.116 54.000 -0.037 0.000 0.829 221 D CB -0.324 40.459 40.800 -0.027 0.000 0.961 221 D HN 0.137 nan 8.370 nan 0.000 0.460 222 D N -0.037 120.359 120.400 -0.006 0.000 2.117 222 D HA -0.095 4.545 4.640 0.001 0.000 0.197 222 D C 2.265 178.585 176.300 0.033 0.000 0.987 222 D CA 0.452 54.468 54.000 0.026 0.000 0.829 222 D CB -0.169 40.684 40.800 0.088 0.000 0.961 222 D HN 0.070 nan 8.370 nan 0.000 0.460 223 V N 1.126 121.050 119.914 0.016 0.000 2.343 223 V HA -0.219 3.902 4.120 0.001 0.000 0.247 223 V C 2.263 178.214 176.094 -0.238 0.000 1.051 223 V CA 1.660 63.882 62.300 -0.130 0.000 1.036 223 V CB -0.408 31.343 31.823 -0.119 0.000 0.654 223 V HN 0.165 nan 8.190 nan 0.000 0.451 224 E N -0.418 119.677 120.200 -0.175 0.000 2.150 224 E HA -0.235 4.116 4.350 0.001 0.000 0.193 224 E C 2.253 178.695 176.600 -0.263 0.000 0.985 224 E CA 1.127 57.411 56.400 -0.193 0.000 0.814 224 E CB -0.058 29.563 29.700 -0.132 0.000 0.752 224 E HN 0.671 nan 8.360 nan 0.000 0.466 225 E N 0.462 120.489 120.200 -0.288 0.000 2.072 225 E HA -0.197 4.153 4.350 0.001 0.000 0.191 225 E C 1.991 178.049 176.600 -0.904 0.000 0.985 225 E CA 0.971 57.092 56.400 -0.465 0.000 0.801 225 E CB -0.021 29.474 29.700 -0.342 0.000 0.750 225 E HN 0.231 nan 8.360 nan 0.000 0.452 226 A N 1.390 123.824 122.820 -0.644 0.000 1.873 226 A HA -0.145 4.176 4.320 0.001 0.000 0.215 226 A C 2.159 179.487 177.584 -0.427 0.000 1.186 226 A CA 1.161 52.852 52.037 -0.576 0.000 0.616 226 A CB -0.415 18.465 19.000 -0.200 0.000 0.823 226 A HN 0.139 nan 8.150 nan 0.000 0.442 227 R N -0.773 119.504 120.500 -0.372 0.000 2.105 227 R HA -0.144 4.197 4.340 0.001 0.000 0.239 227 R C 2.414 178.594 176.300 -0.199 0.000 1.135 227 R CA 1.501 57.444 56.100 -0.261 0.000 0.967 227 R CB -0.420 29.734 30.300 -0.242 0.000 0.861 227 R HN 0.617 nan 8.270 nan 0.000 0.442 228 R N 0.324 120.669 120.500 -0.258 0.000 2.091 228 R HA -0.161 4.180 4.340 0.001 0.000 0.238 228 R C 2.017 178.291 176.300 -0.043 0.000 1.136 228 R CA 1.535 57.536 56.100 -0.165 0.000 0.959 228 R CB -0.289 29.892 30.300 -0.198 0.000 0.856 228 R HN 0.341 nan 8.270 nan 0.000 0.437 229 Y N 0.473 120.713 120.300 -0.100 0.000 2.097 229 Y HA -0.280 4.270 4.550 0.001 0.000 0.282 229 Y C 2.349 178.195 175.900 -0.090 0.000 1.152 229 Y CA 0.860 58.897 58.100 -0.106 0.000 1.136 229 Y CB -0.215 38.176 38.460 -0.116 0.000 0.975 229 Y HN 0.069 nan 8.280 nan 0.000 0.498 230 L N -0.374 120.899 121.223 0.084 0.000 2.046 230 L HA -0.214 4.126 4.340 0.001 0.000 0.208 230 L C 2.597 179.462 176.870 -0.008 0.000 1.077 230 L CA 1.170 56.020 54.840 0.017 0.000 0.747 230 L CB -0.483 41.564 42.059 -0.020 0.000 0.896 230 L HN 0.125 nan 8.230 nan 0.000 0.432 231 R N 0.211 120.696 120.500 -0.025 0.000 2.105 231 R HA -0.195 4.146 4.340 0.001 0.000 0.239 231 R C 2.473 178.764 176.300 -0.015 0.000 1.135 231 R CA 1.452 57.535 56.100 -0.030 0.000 0.967 231 R CB -0.207 30.066 30.300 -0.045 0.000 0.861 231 R HN 0.193 nan 8.270 nan 0.000 0.442 232 R N -0.389 120.110 120.500 -0.002 0.000 2.092 232 R HA -0.073 4.268 4.340 0.001 0.000 0.231 232 R C 1.908 178.202 176.300 -0.009 0.000 1.119 232 R CA 1.510 57.610 56.100 -0.000 0.000 0.970 232 R CB -0.251 30.057 30.300 0.013 0.000 0.864 232 R HN 0.271 nan 8.270 nan 0.000 0.440 233 A N 0.292 123.106 122.820 -0.010 0.000 2.015 233 A HA 0.013 4.333 4.320 0.001 0.000 0.219 233 A C 2.144 179.719 177.584 -0.015 0.000 1.163 233 A CA 1.429 53.454 52.037 -0.020 0.000 0.646 233 A CB -0.397 18.590 19.000 -0.022 0.000 0.806 233 A HN 0.521 nan 8.150 nan 0.000 0.448 234 A N -0.750 122.062 122.820 -0.013 0.000 2.147 234 A HA 0.178 4.499 4.320 0.001 0.000 0.211 234 A C 0.970 178.548 177.584 -0.010 0.000 1.160 234 A CA 0.332 52.362 52.037 -0.012 0.000 0.781 234 A CB -0.168 18.823 19.000 -0.016 0.000 0.842 234 A HN 0.561 nan 8.150 nan 0.000 0.475 235 E N 1.252 121.446 120.200 -0.010 0.000 2.290 235 E HA 0.164 4.515 4.350 0.001 0.000 0.277 235 E C -0.243 176.356 176.600 -0.003 0.000 1.035 235 E CA -0.465 55.931 56.400 -0.007 0.000 0.873 235 E CB 0.426 30.121 29.700 -0.008 0.000 1.029 235 E HN 0.272 nan 8.360 nan 0.000 0.419 236 K N 5.692 126.092 120.400 -0.000 0.000 2.339 236 K HA 0.215 4.535 4.320 0.001 0.000 0.286 236 K C -2.255 174.349 176.600 0.007 0.000 1.050 236 K CA -1.569 54.721 56.287 0.004 0.000 0.956 236 K CB 0.554 33.057 32.500 0.005 0.000 0.990 236 K HN 0.335 nan 8.250 nan 0.000 0.475 237 P HA -0.012 nan 4.420 nan 0.000 0.266 237 P C -0.430 176.881 177.300 0.018 0.000 1.195 237 P CA -0.034 63.076 63.100 0.016 0.000 0.768 237 P CB 1.085 32.799 31.700 0.023 0.000 0.838 238 A N 2.161 124.991 122.820 0.017 0.000 2.021 238 A HA 0.024 4.344 4.320 0.001 0.000 0.216 238 A C 0.753 178.351 177.584 0.023 0.000 1.163 238 A CA 1.424 53.471 52.037 0.017 0.000 0.676 238 A CB -0.242 18.765 19.000 0.012 0.000 0.818 238 A HN 0.412 nan 8.150 nan 0.000 0.453 239 K N -0.014 120.403 120.400 0.027 0.000 2.507 239 K HA 0.607 4.927 4.320 0.001 0.000 0.252 239 K C -1.258 175.370 176.600 0.047 0.000 0.943 239 K CA -0.176 56.131 56.287 0.034 0.000 0.808 239 K CB 1.359 33.874 32.500 0.024 0.000 1.142 239 K HN 0.228 nan 8.250 nan 0.000 0.426 240 L N 5.789 127.053 121.223 0.068 0.000 2.305 240 L HA 0.279 4.620 4.340 0.001 0.000 0.281 240 L C 1.226 178.158 176.870 0.104 0.000 1.085 240 L CA -0.463 54.435 54.840 0.098 0.000 0.813 240 L CB 0.720 42.861 42.059 0.137 0.000 1.157 240 L HN 0.593 nan 8.230 nan 0.000 0.436 241 L N 2.618 123.900 121.223 0.099 0.000 2.261 241 L HA -0.268 4.073 4.340 0.001 0.000 0.216 241 L C 2.188 179.114 176.870 0.093 0.000 1.114 241 L CA 1.169 56.055 54.840 0.077 0.000 0.777 241 L CB -0.574 41.531 42.059 0.076 0.000 0.910 241 L HN 0.677 nan 8.230 nan 0.000 0.440 242 Y N 1.960 122.284 120.300 0.040 0.000 2.241 242 Y HA -0.270 4.281 4.550 0.001 0.000 0.286 242 Y C 1.698 177.618 175.900 0.033 0.000 1.166 242 Y CA 1.546 59.674 58.100 0.047 0.000 1.203 242 Y CB -0.279 38.212 38.460 0.051 0.000 0.977 242 Y HN 0.274 nan 8.280 nan 0.000 0.529 243 E N 1.008 121.135 120.200 -0.123 0.000 2.311 243 E HA 0.099 4.449 4.350 0.001 0.000 0.198 243 E C -0.042 176.483 176.600 -0.125 0.000 1.115 243 E CA -0.082 56.203 56.400 -0.191 0.000 1.140 243 E CB 0.055 29.733 29.700 -0.037 0.000 1.204 243 E HN 0.565 nan 8.360 nan 0.000 0.446 244 E N 0.000 120.126 120.200 -0.124 0.000 2.725 244 E HA 0.000 4.350 4.350 0.001 0.000 0.291 244 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 244 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440