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_F 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 YEEA 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 0.000 177.236 177.300 -0.106 0.000 1.155 2 P CA 0.000 63.054 63.100 -0.076 0.000 0.800 2 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 3 G N -0.473 108.245 108.800 -0.136 0.000 2.533 3 G HA2 0.637 4.596 3.960 -0.001 0.000 0.304 3 G HA3 0.637 4.596 3.960 -0.001 0.000 0.304 3 G C -1.389 173.433 174.900 -0.130 0.000 1.263 3 G CA -0.679 44.313 45.100 -0.179 0.000 0.964 3 G HN 0.071 nan 8.290 nan 0.000 0.479 4 S N 0.275 115.911 115.700 -0.107 0.000 2.575 4 S HA 0.669 5.139 4.470 -0.001 0.000 0.278 4 S C -0.771 173.818 174.600 -0.019 0.000 1.139 4 S CA -0.725 57.441 58.200 -0.057 0.000 0.954 4 S CB 0.907 64.083 63.200 -0.040 0.000 1.054 4 S HN 1.126 nan 8.310 nan 0.000 0.483 5 I N 2.028 122.608 120.570 0.017 0.000 3.095 5 I HA 0.762 4.932 4.170 -0.001 0.000 0.310 5 I C -2.859 173.325 176.117 0.113 0.000 1.196 5 I CA -2.445 58.920 61.300 0.109 0.000 0.985 5 I CB 0.885 39.006 38.000 0.203 0.000 1.250 5 I HN 0.436 nan 8.210 nan 0.000 0.446 6 P HA 0.401 nan 4.420 nan 0.000 0.272 6 P C -1.008 176.378 177.300 0.142 0.000 1.240 6 P CA -0.255 62.904 63.100 0.098 0.000 0.791 6 P CB 1.173 32.900 31.700 0.045 0.000 0.978 7 L N 0.426 121.705 121.223 0.093 0.000 2.341 7 L HA 0.470 4.810 4.340 -0.001 0.000 0.267 7 L C 0.705 177.621 176.870 0.077 0.000 1.009 7 L CA -1.440 53.452 54.840 0.086 0.000 0.819 7 L CB 1.441 43.531 42.059 0.051 0.000 1.323 7 L HN 0.261 nan 8.230 nan 0.000 0.425 8 I N 1.884 122.494 120.570 0.066 0.000 2.826 8 I HA 0.004 4.174 4.170 -0.001 0.000 0.295 8 I C 1.315 177.449 176.117 0.027 0.000 1.213 8 I CA 1.550 62.877 61.300 0.045 0.000 1.436 8 I CB 0.249 38.268 38.000 0.031 0.000 1.348 8 I HN 0.990 nan 8.210 nan 0.000 0.570 9 G N 4.098 112.907 108.800 0.014 0.000 2.234 9 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.235 9 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.235 9 G C 0.110 175.014 174.900 0.008 0.000 0.997 9 G CA -0.379 44.723 45.100 0.004 0.000 0.623 9 G HN 0.627 nan 8.290 nan 0.000 0.514 10 E N 0.625 120.838 120.200 0.022 0.000 2.313 10 E HA 0.476 4.826 4.350 -0.001 0.000 0.272 10 E C 0.500 177.120 176.600 0.033 0.000 1.038 10 E CA -0.822 55.591 56.400 0.022 0.000 0.863 10 E CB 1.215 30.929 29.700 0.022 0.000 1.060 10 E HN 0.375 nan 8.360 nan 0.000 0.402 11 R N 2.266 122.786 120.500 0.033 0.000 2.491 11 R HA 0.044 4.383 4.340 -0.001 0.000 0.283 11 R C -0.568 175.794 176.300 0.104 0.000 1.072 11 R CA -0.372 55.766 56.100 0.064 0.000 1.048 11 R CB 0.281 30.613 30.300 0.055 0.000 0.983 11 R HN 0.472 nan 8.270 nan 0.000 0.450 12 F N 7.340 127.291 119.950 0.000 0.000 2.623 12 F HA 0.050 4.576 4.527 -0.000 0.000 0.383 12 F C -1.541 174.272 175.800 0.022 0.000 1.077 12 F CA -1.274 56.733 58.000 0.013 0.000 1.268 12 F CB 0.436 39.470 39.000 0.058 0.000 1.053 12 F HN 0.516 nan 8.300 nan 0.000 0.571 13 P HA -0.113 nan 4.420 nan 0.000 0.260 13 P C -0.756 176.495 177.300 -0.082 0.000 1.185 13 P CA 0.120 63.061 63.100 -0.266 0.000 0.763 13 P CB 0.426 31.899 31.700 -0.378 0.000 0.776 14 E N 5.009 125.228 120.200 0.032 0.000 2.417 14 E HA 0.183 4.532 4.350 -0.001 0.000 0.261 14 E C -0.118 176.516 176.600 0.055 0.000 1.000 14 E CA 0.046 56.500 56.400 0.091 0.000 0.919 14 E CB 0.011 29.749 29.700 0.063 0.000 0.955 14 E HN 0.423 nan 8.360 nan 0.000 0.455 15 M N 1.866 121.523 119.600 0.095 0.000 2.534 15 M HA 0.408 4.887 4.480 -0.001 0.000 0.280 15 M C -1.319 175.016 176.300 0.058 0.000 1.217 15 M CA -0.955 54.379 55.300 0.058 0.000 0.893 15 M CB 1.851 34.476 32.600 0.042 0.000 1.730 15 M HN 0.264 nan 8.290 nan 0.000 0.483 16 E N 2.084 122.300 120.200 0.027 0.000 2.156 16 E HA 0.649 4.999 4.350 -0.001 0.000 0.279 16 E C -1.295 175.307 176.600 0.004 0.000 0.965 16 E CA -0.855 55.550 56.400 0.009 0.000 0.789 16 E CB 1.809 31.509 29.700 -0.001 0.000 1.098 16 E HN 0.620 nan 8.360 nan 0.000 0.397 17 V N 0.955 120.864 119.914 -0.008 0.000 2.823 17 V HA 0.573 4.692 4.120 -0.001 0.000 0.312 17 V C -0.173 175.905 176.094 -0.026 0.000 1.072 17 V CA -0.848 61.446 62.300 -0.009 0.000 0.937 17 V CB 1.885 33.711 31.823 0.004 0.000 1.013 17 V HN 0.550 nan 8.190 nan 0.000 0.430 18 T N 3.565 118.107 114.554 -0.020 0.000 2.733 18 T HA 0.647 4.997 4.350 -0.001 0.000 0.294 18 T C 0.286 174.978 174.700 -0.014 0.000 0.956 18 T CA 0.235 62.317 62.100 -0.029 0.000 0.987 18 T CB 0.834 69.680 68.868 -0.037 0.000 0.920 18 T HN 1.251 nan 8.240 nan 0.000 0.470 19 T N -0.606 113.940 114.554 -0.014 0.000 2.883 19 T HA 0.414 4.763 4.350 -0.001 0.000 0.284 19 T C 0.653 175.371 174.700 0.030 0.000 1.041 19 T CA -0.827 61.285 62.100 0.020 0.000 1.007 19 T CB 1.335 70.192 68.868 -0.018 0.000 1.220 19 T HN 0.386 nan 8.240 nan 0.000 0.552 20 D N -1.591 118.853 120.400 0.073 0.000 2.363 20 D HA -0.018 4.622 4.640 -0.001 0.000 0.226 20 D C 1.038 177.444 176.300 0.177 0.000 1.020 20 D CA 0.676 54.727 54.000 0.086 0.000 0.892 20 D CB -0.596 40.281 40.800 0.128 0.000 0.900 20 D HN 0.825 nan 8.370 nan 0.000 0.531 21 H N -0.861 118.198 119.070 -0.018 0.000 2.652 21 H HA 0.433 4.989 4.556 -0.000 0.000 0.274 21 H C 0.775 176.072 175.328 -0.052 0.000 1.021 21 H CA -0.206 55.824 56.048 -0.029 0.000 1.187 21 H CB 0.903 30.653 29.762 -0.020 0.000 1.505 21 H HN 0.279 nan 8.280 nan 0.000 0.530 22 G N 0.529 109.363 108.800 0.057 0.000 2.384 22 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.668 22 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.668 22 G C -1.178 173.695 174.900 -0.044 0.000 1.280 22 G CA -0.725 44.369 45.100 -0.010 0.000 0.992 22 G HN 0.045 nan 8.290 nan 0.000 0.512 23 V N 1.102 120.981 119.914 -0.059 0.000 2.530 23 V HA 0.602 4.722 4.120 -0.001 0.000 0.282 23 V C 1.011 177.033 176.094 -0.121 0.000 1.048 23 V CA 0.582 62.839 62.300 -0.071 0.000 0.997 23 V CB 0.672 32.465 31.823 -0.049 0.000 0.987 23 V HN 1.136 nan 8.190 nan 0.000 0.477 24 I N 1.857 122.338 120.570 -0.148 0.000 2.934 24 I HA 0.798 4.968 4.170 -0.001 0.000 0.306 24 I C -0.833 175.206 176.117 -0.129 0.000 1.110 24 I CA -1.329 59.827 61.300 -0.240 0.000 1.019 24 I CB 2.333 40.036 38.000 -0.494 0.000 1.227 24 I HN 0.430 nan 8.210 nan 0.000 0.434 25 K N 4.819 125.161 120.400 -0.098 0.000 2.293 25 K HA 0.627 4.946 4.320 -0.001 0.000 0.267 25 K C -1.690 174.921 176.600 0.018 0.000 1.010 25 K CA -0.327 55.951 56.287 -0.015 0.000 0.875 25 K CB 0.910 33.414 32.500 0.005 0.000 1.106 25 K HN 0.748 nan 8.250 nan 0.000 0.450 26 L N 7.033 128.296 121.223 0.068 0.000 2.322 26 L HA 0.525 4.865 4.340 -0.001 0.000 0.279 26 L C -1.579 175.442 176.870 0.251 0.000 1.036 26 L CA -1.941 52.973 54.840 0.123 0.000 0.807 26 L CB 1.986 44.152 42.059 0.179 0.000 1.226 26 L HN 0.652 nan 8.230 nan 0.000 0.433 27 P HA 0.086 nan 4.420 nan 0.000 0.262 27 P C 0.059 177.473 177.300 0.191 0.000 1.304 27 P CA -0.003 63.250 63.100 0.255 0.000 0.859 27 P CB 0.472 32.418 31.700 0.410 0.000 1.310 28 D N 0.074 120.549 120.400 0.126 0.000 2.116 28 D HA -0.238 4.402 4.640 -0.001 0.000 0.193 28 D C 1.877 178.186 176.300 0.015 0.000 0.998 28 D CA 1.448 55.492 54.000 0.073 0.000 0.836 28 D CB -1.182 39.651 40.800 0.056 0.000 0.951 28 D HN 0.304 nan 8.370 nan 0.000 0.449 29 H N -0.928 118.047 119.070 -0.157 0.000 2.357 29 H HA -0.205 4.351 4.556 -0.000 0.000 0.296 29 H C 1.446 176.504 175.328 -0.449 0.000 1.108 29 H CA 1.753 57.589 56.048 -0.353 0.000 1.273 29 H CB -0.258 29.166 29.762 -0.563 0.000 1.367 29 H HN 0.326 nan 8.280 nan 0.000 0.498 30 Y N -1.698 118.499 120.300 -0.171 0.000 2.347 30 Y HA 0.014 4.563 4.550 -0.001 0.000 0.294 30 Y C 2.710 178.604 175.900 -0.010 0.000 1.117 30 Y CA 0.685 58.711 58.100 -0.124 0.000 1.184 30 Y CB -0.113 38.336 38.460 -0.019 0.000 1.047 30 Y HN 0.025 nan 8.280 nan 0.000 0.546 31 V N -0.719 119.291 119.914 0.160 0.000 2.392 31 V HA -0.284 3.836 4.120 -0.001 0.000 0.249 31 V C 2.031 178.154 176.094 0.049 0.000 1.059 31 V CA 2.267 64.634 62.300 0.111 0.000 1.051 31 V CB -0.724 31.158 31.823 0.098 0.000 0.658 31 V HN 0.340 nan 8.190 nan 0.000 0.455 32 S N -0.708 114.991 115.700 -0.001 0.000 2.515 32 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 32 S C 1.698 176.280 174.600 -0.029 0.000 0.987 32 S CA 0.796 58.984 58.200 -0.020 0.000 0.936 32 S CB -0.176 62.998 63.200 -0.043 0.000 0.766 32 S HN 0.708 nan 8.310 nan 0.000 0.528 33 Q N -0.085 119.691 119.800 -0.039 0.000 2.319 33 Q HA 0.261 4.601 4.340 -0.001 0.000 0.202 33 Q C 1.163 177.191 176.000 0.046 0.000 0.896 33 Q CA 0.260 56.050 55.803 -0.022 0.000 0.942 33 Q CB 0.451 29.150 28.738 -0.065 0.000 1.083 33 Q HN 0.535 nan 8.270 nan 0.000 0.510 34 G N 2.101 110.945 108.800 0.073 0.000 2.160 34 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.251 34 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.251 34 G C -0.168 174.842 174.900 0.184 0.000 1.008 34 G CA 0.314 45.480 45.100 0.112 0.000 0.724 34 G HN 0.172 nan 8.290 nan 0.000 0.514 35 K N -1.067 119.462 120.400 0.215 0.000 2.156 35 K HA 0.514 4.834 4.320 -0.001 0.000 0.254 35 K C -0.170 176.679 176.600 0.416 0.000 0.950 35 K CA -0.928 55.545 56.287 0.310 0.000 0.849 35 K CB 1.083 33.756 32.500 0.287 0.000 1.100 35 K HN 0.114 nan 8.250 nan 0.000 0.434 36 W N 2.677 124.045 121.300 0.113 0.000 2.253 36 W HA 0.343 5.003 4.660 -0.001 0.000 0.348 36 W C -0.060 176.495 176.519 0.061 0.000 1.229 36 W CA -0.042 57.331 57.345 0.047 0.000 1.335 36 W CB 0.360 29.817 29.460 -0.004 0.000 1.165 36 W HN 0.420 nan 8.180 nan 0.000 0.631 37 F N -0.635 119.317 119.950 0.004 0.000 2.641 37 F HA 0.712 5.239 4.527 -0.001 0.000 0.308 37 F C -1.789 173.870 175.800 -0.235 0.000 1.105 37 F CA -1.660 56.161 58.000 -0.297 0.000 0.964 37 F CB 0.500 38.938 39.000 -0.936 0.000 1.294 37 F HN -0.038 nan 8.300 nan 0.000 0.442 38 V N 4.396 124.250 119.914 -0.100 0.000 2.357 38 V HA 0.480 4.600 4.120 -0.001 0.000 0.284 38 V C -0.915 175.160 176.094 -0.032 0.000 1.018 38 V CA -0.588 61.639 62.300 -0.123 0.000 0.841 38 V CB 1.268 32.974 31.823 -0.196 0.000 0.991 38 V HN 0.776 nan 8.190 nan 0.000 0.437 39 L N 7.903 129.163 121.223 0.061 0.000 2.282 39 L HA 0.781 5.121 4.340 -0.001 0.000 0.288 39 L C -0.756 176.233 176.870 0.198 0.000 1.033 39 L CA -0.452 54.438 54.840 0.084 0.000 0.807 39 L CB 0.858 42.997 42.059 0.133 0.000 1.209 39 L HN 0.580 nan 8.230 nan 0.000 0.423 40 F N 2.234 122.132 119.950 -0.087 0.000 2.601 40 F HA 0.889 5.416 4.527 -0.001 0.000 0.309 40 F C -0.441 175.388 175.800 0.049 0.000 1.089 40 F CA -0.623 57.352 58.000 -0.042 0.000 0.940 40 F CB 1.358 40.220 39.000 -0.230 0.000 1.273 40 F HN 0.569 nan 8.300 nan 0.000 0.450 41 S N 0.852 116.655 115.700 0.172 0.000 2.689 41 S HA 0.814 5.284 4.470 -0.001 0.000 0.306 41 S C -1.359 173.454 174.600 0.356 0.000 1.104 41 S CA -0.542 57.747 58.200 0.149 0.000 0.973 41 S CB 1.877 65.159 63.200 0.136 0.000 1.121 41 S HN 1.229 nan 8.310 nan 0.000 0.523 42 H N -2.170 117.032 119.070 0.221 0.000 3.016 42 H HA 0.477 5.033 4.556 -0.000 0.000 0.362 42 H C -3.217 172.203 175.328 0.152 0.000 1.233 42 H CA -1.714 54.485 56.048 0.252 0.000 1.124 42 H CB 0.482 30.495 29.762 0.419 0.000 1.850 42 H HN 0.294 nan 8.280 nan 0.000 0.549 43 P HA -0.073 nan 4.420 nan 0.000 0.211 43 P C -0.084 177.156 177.300 -0.100 0.000 1.181 43 P CA 2.950 66.052 63.100 0.003 0.000 0.929 43 P CB 0.086 31.784 31.700 -0.003 0.000 0.789 44 A N -2.263 120.478 122.820 -0.132 0.000 2.606 44 A HA 0.462 4.782 4.320 -0.001 0.000 0.293 44 A C -1.307 176.099 177.584 -0.296 0.000 1.082 44 A CA -0.663 51.263 52.037 -0.186 0.000 0.685 44 A CB 0.617 19.461 19.000 -0.260 0.000 1.284 44 A HN -0.120 nan 8.150 nan 0.000 0.408 45 D N -0.282 119.839 120.400 -0.465 0.000 2.360 45 D HA 0.474 5.114 4.640 -0.001 0.000 0.242 45 D C 0.104 175.824 176.300 -0.967 0.000 1.184 45 D CA 0.475 53.679 54.000 -1.327 0.000 0.930 45 D CB -0.069 40.139 40.800 -0.986 0.000 1.161 45 D HN 0.530 nan 8.370 nan 0.000 0.447 46 F N -1.557 117.510 119.950 -1.472 0.000 3.071 46 F HA -0.244 4.283 4.527 -0.001 0.000 0.295 46 F C 0.444 175.995 175.800 -0.415 0.000 0.919 46 F CA 0.508 58.113 58.000 -0.658 0.000 1.050 46 F CB -1.991 36.749 39.000 -0.433 0.000 1.040 46 F HN 0.247 nan 8.300 nan 0.000 0.692 47 T N -2.775 111.635 114.554 -0.239 0.000 2.876 47 T HA 0.531 4.881 4.350 -0.001 0.000 0.289 47 T C -1.193 173.506 174.700 -0.001 0.000 1.014 47 T CA -1.523 60.515 62.100 -0.104 0.000 0.986 47 T CB 2.978 71.781 68.868 -0.109 0.000 1.021 47 T HN -0.165 nan 8.240 nan 0.000 0.458 48 P HA -0.148 nan 4.420 nan 0.000 0.212 48 P C 1.671 179.042 177.300 0.120 0.000 1.178 48 P CA 0.998 64.139 63.100 0.068 0.000 0.915 48 P CB -0.201 31.523 31.700 0.039 0.000 0.788 49 V N 0.736 120.716 119.914 0.109 0.000 2.287 49 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 49 V C 2.839 179.059 176.094 0.211 0.000 1.053 49 V CA 2.519 64.900 62.300 0.135 0.000 1.027 49 V CB -1.681 30.212 31.823 0.116 0.000 0.646 49 V HN 0.172 nan 8.190 nan 0.000 0.447 50 S N -0.369 115.481 115.700 0.251 0.000 2.383 50 S HA -0.229 4.241 4.470 -0.001 0.000 0.229 50 S C 2.065 176.999 174.600 0.558 0.000 1.030 50 S CA 2.007 60.450 58.200 0.406 0.000 1.002 50 S CB -0.459 62.919 63.200 0.297 0.000 0.829 50 S HN 0.697 nan 8.310 nan 0.000 0.467 51 T N 1.962 116.789 114.554 0.455 0.000 2.737 51 T HA -0.114 4.236 4.350 -0.001 0.000 0.265 51 T C 2.441 177.314 174.700 0.288 0.000 1.038 51 T CA 1.813 64.150 62.100 0.395 0.000 1.144 51 T CB -0.782 68.279 68.868 0.322 0.000 0.866 51 T HN 0.780 nan 8.240 nan 0.000 0.434 52 T N 0.966 115.661 114.554 0.235 0.000 2.788 52 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 52 T C 1.729 176.524 174.700 0.157 0.000 1.044 52 T CA 1.294 63.494 62.100 0.167 0.000 1.139 52 T CB -0.375 68.565 68.868 0.119 0.000 0.867 52 T HN 0.479 nan 8.240 nan 0.000 0.454 53 E N 0.172 120.500 120.200 0.214 0.000 2.072 53 E HA 0.003 4.353 4.350 -0.001 0.000 0.191 53 E C 1.868 178.621 176.600 0.255 0.000 0.985 53 E CA 1.021 57.517 56.400 0.159 0.000 0.801 53 E CB -0.295 29.535 29.700 0.217 0.000 0.750 53 E HN 0.516 nan 8.360 nan 0.000 0.452 54 F N 0.644 120.746 119.950 0.252 0.000 2.171 54 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 54 F C 2.299 178.210 175.800 0.185 0.000 1.090 54 F CA 0.775 58.943 58.000 0.280 0.000 1.293 54 F CB -0.361 38.625 39.000 -0.023 0.000 1.013 54 F HN -0.127 nan 8.300 nan 0.000 0.486 55 V N -1.534 118.529 119.914 0.249 0.000 2.427 55 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 55 V C 2.479 178.644 176.094 0.118 0.000 1.051 55 V CA 1.965 64.351 62.300 0.144 0.000 1.048 55 V CB -0.713 31.177 31.823 0.112 0.000 0.666 55 V HN 0.372 nan 8.190 nan 0.000 0.456 56 S N -0.763 114.975 115.700 0.065 0.000 2.368 56 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 56 S C 1.856 176.415 174.600 -0.069 0.000 1.029 56 S CA 1.511 59.676 58.200 -0.059 0.000 0.988 56 S CB -0.354 62.725 63.200 -0.200 0.000 0.838 56 S HN 0.540 nan 8.310 nan 0.000 0.462 57 F N 1.616 121.562 119.950 -0.006 0.000 2.146 57 F HA 0.058 4.585 4.527 -0.001 0.000 0.298 57 F C 2.602 178.553 175.800 0.252 0.000 1.096 57 F CA 0.880 58.884 58.000 0.007 0.000 1.275 57 F CB -0.522 38.320 39.000 -0.265 0.000 1.008 57 F HN 0.270 nan 8.300 nan 0.000 0.480 58 A N 0.355 123.468 122.820 0.488 0.000 1.902 58 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 58 A C 2.142 179.892 177.584 0.277 0.000 1.181 58 A CA 1.490 53.744 52.037 0.362 0.000 0.623 58 A CB -0.644 18.448 19.000 0.154 0.000 0.818 58 A HN 0.322 nan 8.150 nan 0.000 0.443 59 R N -1.030 119.584 120.500 0.190 0.000 2.280 59 R HA 0.031 4.371 4.340 -0.001 0.000 0.207 59 R C 1.273 177.656 176.300 0.139 0.000 1.043 59 R CA 0.971 57.151 56.100 0.132 0.000 1.006 59 R CB -0.078 30.267 30.300 0.074 0.000 0.885 59 R HN 0.432 nan 8.270 nan 0.000 0.467 60 R N -1.207 119.410 120.500 0.193 0.000 2.508 60 R HA 0.063 4.403 4.340 -0.001 0.000 0.300 60 R C 0.791 177.281 176.300 0.316 0.000 0.970 60 R CA -0.211 55.980 56.100 0.153 0.000 1.102 60 R CB 0.210 30.540 30.300 0.050 0.000 1.246 60 R HN 0.119 nan 8.270 nan 0.000 0.539 61 Y N 2.466 122.933 120.300 0.279 0.000 2.114 61 Y HA -0.265 4.285 4.550 -0.001 0.000 0.282 61 Y C 1.725 177.777 175.900 0.253 0.000 1.165 61 Y CA 1.869 60.165 58.100 0.327 0.000 1.148 61 Y CB 0.138 38.772 38.460 0.290 0.000 0.972 61 Y HN 0.057 nan 8.280 nan 0.000 0.504 62 E N -0.564 119.726 120.200 0.151 0.000 2.204 62 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 62 E C 1.740 178.320 176.600 -0.034 0.000 0.990 62 E CA 1.082 57.495 56.400 0.021 0.000 0.821 62 E CB -0.130 29.617 29.700 0.078 0.000 0.750 62 E HN 0.555 nan 8.360 nan 0.000 0.477 63 D N -0.067 120.306 120.400 -0.044 0.000 2.144 63 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 63 D C 1.585 177.733 176.300 -0.253 0.000 0.978 63 D CA 0.907 54.814 54.000 -0.155 0.000 0.833 63 D CB -0.135 40.499 40.800 -0.278 0.000 0.961 63 D HN 0.166 nan 8.370 nan 0.000 0.470 64 F N 1.144 120.999 119.950 -0.157 0.000 2.259 64 F HA -0.031 4.496 4.527 -0.001 0.000 0.298 64 F C 2.635 178.319 175.800 -0.193 0.000 1.088 64 F CA 0.683 58.576 58.000 -0.178 0.000 1.358 64 F CB -0.052 38.846 39.000 -0.170 0.000 1.040 64 F HN -0.119 nan 8.300 nan 0.000 0.505 65 Q N -0.294 119.452 119.800 -0.091 0.000 2.230 65 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 65 Q C 2.204 178.172 176.000 -0.053 0.000 0.963 65 Q CA 0.732 56.467 55.803 -0.114 0.000 0.866 65 Q CB -0.169 28.454 28.738 -0.192 0.000 0.931 65 Q HN 0.360 nan 8.270 nan 0.000 0.452 66 R N 0.449 120.916 120.500 -0.055 0.000 2.148 66 R HA -0.027 4.313 4.340 -0.001 0.000 0.227 66 R C 1.308 177.580 176.300 -0.047 0.000 1.103 66 R CA 0.696 56.773 56.100 -0.038 0.000 0.983 66 R CB 0.186 30.468 30.300 -0.030 0.000 0.874 66 R HN 0.215 nan 8.270 nan 0.000 0.451 67 L N -0.420 120.761 121.223 -0.069 0.000 2.700 67 L HA 0.292 4.631 4.340 -0.001 0.000 0.234 67 L C 0.687 177.491 176.870 -0.111 0.000 1.156 67 L CA 0.135 54.909 54.840 -0.110 0.000 0.946 67 L CB 0.667 42.631 42.059 -0.158 0.000 1.216 67 L HN 0.329 nan 8.230 nan 0.000 0.493 68 G N 1.298 110.075 108.800 -0.039 0.000 2.295 68 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.287 68 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.287 68 G C -0.165 174.775 174.900 0.066 0.000 1.055 68 G CA 0.152 45.261 45.100 0.015 0.000 0.922 68 G HN 0.177 nan 8.290 nan 0.000 0.503 69 V N 0.438 120.397 119.914 0.075 0.000 2.444 69 V HA 0.475 4.595 4.120 -0.001 0.000 0.294 69 V C -0.148 176.007 176.094 0.101 0.000 1.022 69 V CA -1.070 61.318 62.300 0.148 0.000 0.850 69 V CB 1.885 33.837 31.823 0.216 0.000 0.992 69 V HN 0.314 nan 8.190 nan 0.000 0.426 70 D N 3.127 123.590 120.400 0.104 0.000 2.332 70 D HA 0.667 5.306 4.640 -0.001 0.000 0.252 70 D C -0.623 175.614 176.300 -0.104 0.000 1.050 70 D CA -0.145 53.902 54.000 0.079 0.000 0.970 70 D CB 2.009 42.969 40.800 0.267 0.000 1.141 70 D HN 0.308 nan 8.370 nan 0.000 0.485 71 L N 1.471 122.638 121.223 -0.094 0.000 2.341 71 L HA 0.653 4.992 4.340 -0.001 0.000 0.267 71 L C -0.355 176.367 176.870 -0.248 0.000 1.009 71 L CA -0.909 53.704 54.840 -0.378 0.000 0.819 71 L CB 2.446 44.011 42.059 -0.823 0.000 1.323 71 L HN 0.263 nan 8.230 nan 0.000 0.425 72 I N 0.622 120.997 120.570 -0.325 0.000 2.667 72 I HA 0.510 4.679 4.170 -0.001 0.000 0.288 72 I C -0.254 175.577 176.117 -0.477 0.000 1.267 72 I CA -0.115 61.056 61.300 -0.216 0.000 1.055 72 I CB 1.654 39.570 38.000 -0.141 0.000 1.294 72 I HN 0.634 nan 8.210 nan 0.000 0.429 73 G N 5.820 114.332 108.800 -0.479 0.000 2.557 73 G HA2 0.661 4.620 3.960 -0.001 0.000 0.292 73 G HA3 0.661 4.620 3.960 -0.001 0.000 0.292 73 G C -1.492 173.222 174.900 -0.310 0.000 1.237 73 G CA -0.473 44.144 45.100 -0.805 0.000 0.978 73 G HN 0.641 nan 8.290 nan 0.000 0.498 74 L N -0.045 121.079 121.223 -0.164 0.000 2.611 74 L HA 0.659 4.999 4.340 -0.001 0.000 0.260 74 L C -0.350 176.478 176.870 -0.070 0.000 0.924 74 L CA -0.374 54.442 54.840 -0.040 0.000 0.901 74 L CB 1.675 43.709 42.059 -0.042 0.000 1.369 74 L HN 1.062 nan 8.230 nan 0.000 0.415 75 S N 2.491 118.158 115.700 -0.054 0.000 2.596 75 S HA 0.446 4.916 4.470 -0.001 0.000 0.270 75 S C 0.002 174.605 174.600 0.005 0.000 1.155 75 S CA -0.006 58.083 58.200 -0.185 0.000 0.827 75 S CB 1.469 64.388 63.200 -0.469 0.000 1.130 75 S HN 1.161 nan 8.310 nan 0.000 0.467 76 V N 1.001 120.908 119.914 -0.011 0.000 3.510 76 V HA 0.146 4.266 4.120 -0.001 0.000 0.270 76 V C -0.023 176.074 176.094 0.004 0.000 1.201 76 V CA 1.012 63.311 62.300 -0.001 0.000 1.166 76 V CB -1.488 30.311 31.823 -0.040 0.000 0.825 76 V HN 0.851 nan 8.190 nan 0.000 0.484 77 D N 0.639 121.057 120.400 0.030 0.000 2.358 77 D HA 0.308 4.948 4.640 -0.001 0.000 0.244 77 D C 0.605 176.779 176.300 -0.210 0.000 1.163 77 D CA 0.653 54.636 54.000 -0.027 0.000 0.945 77 D CB 0.826 41.641 40.800 0.026 0.000 1.152 77 D HN 0.489 nan 8.370 nan 0.000 0.451 78 S N -0.566 115.020 115.700 -0.191 0.000 2.624 78 S HA 0.127 4.597 4.470 -0.001 0.000 0.263 78 S C 1.428 175.704 174.600 -0.540 0.000 1.287 78 S CA -0.450 57.611 58.200 -0.230 0.000 0.990 78 S CB 1.034 64.273 63.200 0.064 0.000 0.950 78 S HN 0.397 nan 8.310 nan 0.000 0.561 79 V N -1.420 118.166 119.914 -0.546 0.000 2.515 79 V HA -0.060 4.060 4.120 -0.001 0.000 0.250 79 V C 1.919 177.776 176.094 -0.394 0.000 1.058 79 V CA 1.373 63.355 62.300 -0.531 0.000 1.064 79 V CB -1.735 29.786 31.823 -0.504 0.000 0.675 79 V HN 0.803 nan 8.190 nan 0.000 0.461 80 F N 1.885 121.811 119.950 -0.040 0.000 2.126 80 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 80 F C 2.808 178.659 175.800 0.084 0.000 1.096 80 F CA 1.957 59.975 58.000 0.030 0.000 1.255 80 F CB -1.006 38.008 39.000 0.025 0.000 0.997 80 F HN 0.101 nan 8.300 nan 0.000 0.479 81 S N -1.091 114.736 115.700 0.212 0.000 2.355 81 S HA -0.192 4.278 4.470 -0.001 0.000 0.222 81 S C 1.752 176.518 174.600 0.276 0.000 1.031 81 S CA 1.204 59.563 58.200 0.265 0.000 0.993 81 S CB -0.521 62.797 63.200 0.195 0.000 0.859 81 S HN 0.355 nan 8.310 nan 0.000 0.453 82 H N 1.673 120.814 119.070 0.118 0.000 2.289 82 H HA -0.048 4.507 4.556 -0.001 0.000 0.296 82 H C 2.120 177.508 175.328 0.100 0.000 1.091 82 H CA 1.368 57.489 56.048 0.121 0.000 1.274 82 H CB -0.866 28.933 29.762 0.061 0.000 1.364 82 H HN 0.361 nan 8.280 nan 0.000 0.490 83 I N 0.372 121.074 120.570 0.220 0.000 2.179 83 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 83 I C 2.326 178.547 176.117 0.174 0.000 1.088 83 I CA 1.128 62.518 61.300 0.150 0.000 1.357 83 I CB -0.192 37.884 38.000 0.126 0.000 1.051 83 I HN 0.094 nan 8.210 nan 0.000 0.409 84 K N 0.044 120.596 120.400 0.254 0.000 2.057 84 K HA -0.230 4.090 4.320 -0.001 0.000 0.207 84 K C 1.776 178.586 176.600 0.349 0.000 1.049 84 K CA 1.382 57.872 56.287 0.339 0.000 0.931 84 K CB -0.761 32.015 32.500 0.460 0.000 0.714 84 K HN 0.423 nan 8.250 nan 0.000 0.440 85 W N 2.677 123.900 121.300 -0.128 0.000 2.358 85 W HA -0.143 4.517 4.660 -0.000 0.000 0.303 85 W C 1.742 178.141 176.519 -0.199 0.000 1.208 85 W CA 1.416 58.390 57.345 -0.618 0.000 1.274 85 W CB -0.203 28.686 29.460 -0.952 0.000 1.138 85 W HN 0.012 nan 8.180 nan 0.000 0.515 86 K N -0.037 120.268 120.400 -0.158 0.000 2.097 86 K HA -0.193 4.127 4.320 -0.001 0.000 0.206 86 K C 1.915 178.467 176.600 -0.080 0.000 1.049 86 K CA 1.868 57.996 56.287 -0.264 0.000 0.933 86 K CB -0.317 32.072 32.500 -0.184 0.000 0.717 86 K HN 0.243 nan 8.250 nan 0.000 0.442 87 E N -0.259 119.976 120.200 0.059 0.000 2.077 87 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 87 E C 1.717 178.426 176.600 0.183 0.000 0.989 87 E CA 1.243 57.709 56.400 0.111 0.000 0.800 87 E CB -0.155 29.644 29.700 0.166 0.000 0.746 87 E HN 0.403 nan 8.360 nan 0.000 0.452 88 W N 1.465 122.831 121.300 0.109 0.000 2.358 88 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 88 W C 1.848 178.463 176.519 0.160 0.000 1.208 88 W CA 1.461 58.943 57.345 0.228 0.000 1.274 88 W CB -0.105 29.508 29.460 0.256 0.000 1.138 88 W HN -0.049 nan 8.180 nan 0.000 0.515 89 I N 0.216 120.970 120.570 0.306 0.000 2.179 89 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 89 I C 2.418 178.491 176.117 -0.073 0.000 1.088 89 I CA 2.012 63.377 61.300 0.107 0.000 1.357 89 I CB -0.844 37.081 38.000 -0.126 0.000 1.051 89 I HN 0.078 nan 8.210 nan 0.000 0.409 90 E N 1.169 121.320 120.200 -0.081 0.000 2.077 90 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 90 E C 2.410 178.929 176.600 -0.134 0.000 0.989 90 E CA 1.144 57.486 56.400 -0.096 0.000 0.800 90 E CB 0.023 29.676 29.700 -0.078 0.000 0.746 90 E HN 0.268 nan 8.360 nan 0.000 0.452 91 R N -0.788 119.617 120.500 -0.159 0.000 2.073 91 R HA -0.093 4.246 4.340 -0.001 0.000 0.229 91 R C 1.989 177.989 176.300 -0.500 0.000 1.120 91 R CA 1.499 57.424 56.100 -0.290 0.000 0.967 91 R CB -0.030 30.101 30.300 -0.281 0.000 0.862 91 R HN 0.390 nan 8.270 nan 0.000 0.436 92 H N -1.293 117.442 119.070 -0.558 0.000 2.582 92 H HA 0.120 4.676 4.556 -0.000 0.000 0.269 92 H C 1.614 176.705 175.328 -0.396 0.000 0.962 92 H CA 0.859 56.524 56.048 -0.639 0.000 1.230 92 H CB 0.719 29.663 29.762 -1.365 0.000 1.445 92 H HN 0.238 nan 8.280 nan 0.000 0.528 93 I N -1.051 119.403 120.570 -0.193 0.000 4.139 93 I HA 0.141 4.311 4.170 -0.001 0.000 0.320 93 I C 1.390 177.472 176.117 -0.057 0.000 1.290 93 I CA 0.599 61.862 61.300 -0.062 0.000 1.253 93 I CB 1.075 39.091 38.000 0.026 0.000 1.122 93 I HN 0.268 nan 8.210 nan 0.000 0.421 94 G N 2.239 110.986 108.800 -0.088 0.000 2.141 94 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.231 94 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.231 94 G C 0.206 175.077 174.900 -0.048 0.000 0.984 94 G CA 0.127 45.185 45.100 -0.071 0.000 0.660 94 G HN 0.365 nan 8.290 nan 0.000 0.525 95 V N -2.302 117.584 119.914 -0.046 0.000 2.540 95 V HA 0.856 4.976 4.120 -0.001 0.000 0.302 95 V C 0.100 176.152 176.094 -0.070 0.000 1.035 95 V CA -1.270 61.008 62.300 -0.037 0.000 0.873 95 V CB 1.737 33.556 31.823 -0.008 0.000 0.992 95 V HN 0.479 nan 8.190 nan 0.000 0.428 96 R N 5.081 125.538 120.500 -0.073 0.000 2.221 96 R HA 0.513 4.853 4.340 -0.001 0.000 0.327 96 R C -0.560 175.641 176.300 -0.165 0.000 1.033 96 R CA -0.830 55.205 56.100 -0.108 0.000 0.887 96 R CB 0.931 31.182 30.300 -0.082 0.000 1.057 96 R HN 0.794 nan 8.270 nan 0.000 0.455 97 I N 8.505 128.925 120.570 -0.251 0.000 2.421 97 I HA 0.093 4.263 4.170 -0.001 0.000 0.291 97 I C -1.258 174.587 176.117 -0.452 0.000 1.089 97 I CA -2.381 58.655 61.300 -0.440 0.000 1.354 97 I CB 0.895 38.568 38.000 -0.545 0.000 1.413 97 I HN 0.613 nan 8.210 nan 0.000 0.513 98 P HA -0.009 nan 4.420 nan 0.000 0.235 98 P C 0.143 177.281 177.300 -0.271 0.000 1.177 98 P CA 0.535 63.409 63.100 -0.377 0.000 0.785 98 P CB 0.215 31.598 31.700 -0.529 0.000 0.885 99 F N 0.692 120.484 119.950 -0.264 0.000 2.408 99 F HA 0.800 5.327 4.527 -0.001 0.000 0.325 99 F C -2.643 172.938 175.800 -0.366 0.000 1.082 99 F CA -3.687 54.202 58.000 -0.184 0.000 1.032 99 F CB -0.719 38.222 39.000 -0.098 0.000 1.259 99 F HN -0.309 nan 8.300 nan 0.000 0.503 100 P HA 0.401 nan 4.420 nan 0.000 0.279 100 P C -0.921 176.323 177.300 -0.094 0.000 1.252 100 P CA -0.138 62.662 63.100 -0.500 0.000 0.811 100 P CB 2.030 33.477 31.700 -0.422 0.000 1.035 101 I N 1.915 122.412 120.570 -0.122 0.000 2.465 101 I HA 0.386 4.556 4.170 -0.001 0.000 0.291 101 I C 0.543 176.654 176.117 -0.010 0.000 1.014 101 I CA -1.142 60.101 61.300 -0.095 0.000 1.093 101 I CB 1.932 39.721 38.000 -0.353 0.000 1.267 101 I HN 0.151 nan 8.210 nan 0.000 0.431 102 I N 4.567 125.144 120.570 0.011 0.000 2.472 102 I HA 0.351 4.521 4.170 -0.001 0.000 0.290 102 I C 0.507 176.775 176.117 0.251 0.000 1.016 102 I CA -0.216 61.133 61.300 0.081 0.000 1.348 102 I CB 1.461 39.476 38.000 0.025 0.000 1.417 102 I HN 0.628 nan 8.210 nan 0.000 0.521 103 A N 4.256 127.194 122.820 0.196 0.000 2.273 103 A HA 0.325 4.644 4.320 -0.001 0.000 0.320 103 A C -0.381 177.222 177.584 0.032 0.000 1.358 103 A CA -0.343 51.763 52.037 0.115 0.000 0.910 103 A CB 0.192 19.110 19.000 -0.136 0.000 1.159 103 A HN 0.706 nan 8.150 nan 0.000 0.526 104 D N 3.755 124.178 120.400 0.037 0.000 3.088 104 D HA 0.256 4.896 4.640 -0.001 0.000 0.310 104 D C -2.258 174.037 176.300 -0.008 0.000 1.351 104 D CA -1.764 52.243 54.000 0.011 0.000 0.921 104 D CB 0.648 41.459 40.800 0.017 0.000 1.045 104 D HN 0.318 nan 8.370 nan 0.000 0.504 105 P HA 0.025 nan 4.420 nan 0.000 0.269 105 P C 0.023 177.310 177.300 -0.022 0.000 1.215 105 P CA 0.273 63.360 63.100 -0.022 0.000 0.780 105 P CB 1.098 32.788 31.700 -0.017 0.000 0.898 106 Q N 0.242 120.024 119.800 -0.031 0.000 2.340 106 Q HA -0.177 4.163 4.340 -0.001 0.000 0.174 106 Q C 1.025 177.008 176.000 -0.027 0.000 0.585 106 Q CA 1.514 57.300 55.803 -0.028 0.000 1.358 106 Q CB -2.827 25.900 28.738 -0.018 0.000 1.286 106 Q HN 1.025 nan 8.270 nan 0.000 0.940 107 G N 0.271 109.055 108.800 -0.026 0.000 2.366 107 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.299 107 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.299 107 G C 0.753 175.648 174.900 -0.008 0.000 1.020 107 G CA 1.324 46.414 45.100 -0.016 0.000 1.026 107 G HN 0.423 nan 8.290 nan 0.000 0.512 108 T N -0.657 113.892 114.554 -0.009 0.000 2.732 108 T HA -0.046 4.304 4.350 -0.001 0.000 0.261 108 T C 2.608 177.300 174.700 -0.012 0.000 1.040 108 T CA 1.434 63.527 62.100 -0.011 0.000 1.145 108 T CB -0.058 68.803 68.868 -0.011 0.000 0.866 108 T HN 0.248 nan 8.240 nan 0.000 0.427 109 V N 1.834 121.744 119.914 -0.007 0.000 2.307 109 V HA -0.125 3.994 4.120 -0.001 0.000 0.245 109 V C 2.941 179.032 176.094 -0.006 0.000 1.045 109 V CA 1.604 63.897 62.300 -0.012 0.000 1.024 109 V CB -1.290 30.536 31.823 0.006 0.000 0.651 109 V HN 0.521 nan 8.190 nan 0.000 0.449 110 A N 0.004 122.835 122.820 0.019 0.000 1.884 110 A HA -0.355 3.965 4.320 -0.001 0.000 0.219 110 A C 2.381 180.000 177.584 0.059 0.000 1.197 110 A CA 2.638 54.708 52.037 0.055 0.000 0.637 110 A CB -0.674 18.358 19.000 0.052 0.000 0.827 110 A HN 0.489 nan 8.150 nan 0.000 0.450 111 R N -1.460 119.056 120.500 0.027 0.000 2.081 111 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 111 R C 2.458 178.762 176.300 0.006 0.000 1.131 111 R CA 1.203 57.314 56.100 0.018 0.000 0.960 111 R CB -0.202 30.098 30.300 -0.000 0.000 0.856 111 R HN 0.333 nan 8.270 nan 0.000 0.436 112 R N 0.556 121.043 120.500 -0.022 0.000 2.152 112 R HA -0.059 4.281 4.340 -0.001 0.000 0.232 112 R C 1.458 177.716 176.300 -0.069 0.000 1.117 112 R CA 1.086 57.150 56.100 -0.059 0.000 0.981 112 R CB -0.089 30.152 30.300 -0.098 0.000 0.870 112 R HN 0.309 nan 8.270 nan 0.000 0.451 113 L N -0.666 120.540 121.223 -0.028 0.000 2.667 113 L HA 0.241 4.581 4.340 -0.001 0.000 0.232 113 L C 0.828 177.874 176.870 0.294 0.000 1.138 113 L CA 0.257 55.120 54.840 0.039 0.000 0.921 113 L CB 0.323 42.309 42.059 -0.123 0.000 1.180 113 L HN 0.219 nan 8.230 nan 0.000 0.487 114 G N 1.010 109.918 108.800 0.179 0.000 2.323 114 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.292 114 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.292 114 G C 0.618 175.709 174.900 0.318 0.000 1.040 114 G CA 0.310 45.509 45.100 0.166 0.000 0.942 114 G HN 0.396 nan 8.290 nan 0.000 0.506 115 L N -1.311 120.118 121.223 0.343 0.000 2.567 115 L HA 0.329 4.669 4.340 -0.001 0.000 0.225 115 L C 1.309 178.404 176.870 0.374 0.000 1.119 115 L CA 0.124 55.220 54.840 0.426 0.000 0.871 115 L CB 0.149 42.409 42.059 0.335 0.000 1.036 115 L HN 0.249 nan 8.230 nan 0.000 0.459 116 L N 0.115 121.505 121.223 0.278 0.000 2.255 116 L HA 0.288 4.628 4.340 -0.001 0.000 0.289 116 L C -0.305 176.715 176.870 0.249 0.000 1.046 116 L CA -0.403 54.567 54.840 0.217 0.000 0.816 116 L CB 0.560 42.676 42.059 0.095 0.000 1.197 116 L HN 0.059 nan 8.230 nan 0.000 0.427 117 H N 1.024 120.116 119.070 0.037 0.000 2.649 117 H HA 0.437 4.992 4.556 -0.001 0.000 0.337 117 H C 0.837 176.173 175.328 0.012 0.000 1.282 117 H CA -0.107 55.948 56.048 0.011 0.000 1.333 117 H CB 1.291 31.061 29.762 0.014 0.000 1.787 117 H HN 0.556 nan 8.280 nan 0.000 0.632 118 A N 0.193 123.084 122.820 0.119 0.000 1.940 118 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 118 A C 1.976 179.607 177.584 0.077 0.000 1.176 118 A CA 1.891 53.966 52.037 0.063 0.000 0.631 118 A CB -0.661 18.360 19.000 0.036 0.000 0.814 118 A HN 0.836 nan 8.150 nan 0.000 0.446 119 E N -0.410 119.853 120.200 0.104 0.000 2.086 119 E HA -0.157 4.192 4.350 -0.001 0.000 0.205 119 E C 0.704 177.352 176.600 0.080 0.000 1.027 119 E CA 1.355 57.805 56.400 0.083 0.000 0.830 119 E CB -0.056 29.695 29.700 0.085 0.000 0.751 119 E HN 0.463 nan 8.360 nan 0.000 0.456 120 S N -2.466 113.292 115.700 0.096 0.000 2.571 120 S HA 0.505 4.975 4.470 -0.001 0.000 0.284 120 S C -0.128 174.516 174.600 0.073 0.000 1.128 120 S CA -0.196 58.060 58.200 0.093 0.000 0.970 120 S CB 1.836 65.117 63.200 0.136 0.000 1.039 120 S HN 0.157 nan 8.310 nan 0.000 0.485 121 A N 2.909 125.754 122.820 0.041 0.000 2.178 121 A HA 0.152 4.471 4.320 -0.001 0.000 0.211 121 A C 1.843 179.408 177.584 -0.032 0.000 1.157 121 A CA 1.380 53.423 52.037 0.011 0.000 0.780 121 A CB -0.646 18.356 19.000 0.003 0.000 0.828 121 A HN 1.033 nan 8.150 nan 0.000 0.476 122 T N -3.840 110.671 114.554 -0.071 0.000 3.034 122 T HA 0.186 4.536 4.350 -0.001 0.000 0.248 122 T C 0.638 175.063 174.700 -0.457 0.000 1.040 122 T CA 0.139 62.084 62.100 -0.258 0.000 1.107 122 T CB -0.190 68.475 68.868 -0.338 0.000 0.932 122 T HN 0.425 nan 8.240 nan 0.000 0.474 123 H N 2.212 121.290 119.070 0.015 0.000 2.524 123 H HA 0.473 5.029 4.556 -0.001 0.000 0.353 123 H C 0.147 175.494 175.328 0.031 0.000 1.136 123 H CA -0.390 55.662 56.048 0.007 0.000 1.193 123 H CB 1.781 31.541 29.762 -0.005 0.000 1.558 123 H HN 0.380 nan 8.280 nan 0.000 0.515 124 T N -0.667 113.966 114.554 0.131 0.000 2.860 124 T HA 0.327 4.677 4.350 -0.001 0.000 0.299 124 T C 1.052 175.828 174.700 0.126 0.000 1.045 124 T CA -0.699 61.476 62.100 0.126 0.000 1.071 124 T CB 0.577 69.510 68.868 0.109 0.000 0.985 124 T HN 0.394 nan 8.240 nan 0.000 0.537 125 V N 0.554 120.534 119.914 0.109 0.000 3.610 125 V HA 0.522 4.642 4.120 -0.001 0.000 0.285 125 V C 0.551 176.732 176.094 0.145 0.000 1.012 125 V CA -1.343 61.000 62.300 0.072 0.000 0.975 125 V CB -0.002 31.758 31.823 -0.105 0.000 1.247 125 V HN 0.899 nan 8.190 nan 0.000 0.424 126 R N 1.050 121.651 120.500 0.167 0.000 3.235 126 R HA 0.468 4.807 4.340 -0.001 0.000 0.232 126 R C 0.345 176.754 176.300 0.182 0.000 1.475 126 R CA 0.193 56.422 56.100 0.215 0.000 1.405 126 R CB 0.247 30.680 30.300 0.221 0.000 1.266 126 R HN 0.978 nan 8.270 nan 0.000 0.650 127 G N 0.525 109.422 108.800 0.162 0.000 2.507 127 G HA2 0.430 4.390 3.960 -0.001 0.000 0.271 127 G HA3 0.430 4.390 3.960 -0.001 0.000 0.271 127 G C -0.581 174.318 174.900 -0.001 0.000 1.189 127 G CA -0.282 44.800 45.100 -0.030 0.000 0.859 127 G HN 0.208 nan 8.290 nan 0.000 0.542 128 V N 1.073 120.817 119.914 -0.283 0.000 2.569 128 V HA 0.413 4.532 4.120 -0.001 0.000 0.301 128 V C -1.316 174.578 176.094 -0.333 0.000 1.044 128 V CA -0.639 61.596 62.300 -0.109 0.000 0.874 128 V CB 1.390 33.176 31.823 -0.061 0.000 1.002 128 V HN 0.590 nan 8.190 nan 0.000 0.424 129 F N 4.934 124.866 119.950 -0.029 0.000 2.427 129 F HA 0.660 5.186 4.527 -0.001 0.000 0.348 129 F C -0.137 175.591 175.800 -0.119 0.000 1.125 129 F CA -0.764 57.214 58.000 -0.037 0.000 0.989 129 F CB 1.639 40.685 39.000 0.077 0.000 1.165 129 F HN 0.238 nan 8.300 nan 0.000 0.442 130 I N 4.516 125.096 120.570 0.017 0.000 2.304 130 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 130 I C -0.489 175.531 176.117 -0.162 0.000 1.018 130 I CA -0.472 60.810 61.300 -0.030 0.000 1.260 130 I CB 1.136 39.187 38.000 0.086 0.000 1.390 130 I HN 0.201 nan 8.210 nan 0.000 0.475 131 V N 5.854 125.502 119.914 -0.442 0.000 2.487 131 V HA 0.376 4.495 4.120 -0.001 0.000 0.298 131 V C -0.335 175.291 176.094 -0.781 0.000 1.028 131 V CA -0.951 60.947 62.300 -0.670 0.000 0.860 131 V CB 1.662 32.759 31.823 -1.211 0.000 0.991 131 V HN 0.795 nan 8.190 nan 0.000 0.427 132 D N 4.234 124.001 120.400 -1.054 0.000 2.398 132 D HA 0.331 4.971 4.640 -0.001 0.000 0.247 132 D C 1.270 176.993 176.300 -0.962 0.000 1.227 132 D CA 0.026 52.884 54.000 -1.903 0.000 0.980 132 D CB 1.111 40.772 40.800 -1.898 0.000 1.106 132 D HN 0.530 nan 8.370 nan 0.000 0.493 133 A N -0.215 122.100 122.820 -0.842 0.000 2.234 133 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 133 A C 1.878 179.402 177.584 -0.100 0.000 1.167 133 A CA 0.914 52.859 52.037 -0.154 0.000 0.698 133 A CB -0.621 18.444 19.000 0.108 0.000 0.779 133 A HN 0.534 nan 8.150 nan 0.000 0.475 134 R N -1.635 118.750 120.500 -0.192 0.000 2.334 134 R HA 0.230 4.569 4.340 -0.001 0.000 0.216 134 R C 1.206 177.468 176.300 -0.064 0.000 0.905 134 R CA 0.489 56.533 56.100 -0.093 0.000 1.064 134 R CB 0.083 30.324 30.300 -0.099 0.000 1.046 134 R HN 0.619 nan 8.270 nan 0.000 0.508 135 G N 1.025 109.770 108.800 -0.093 0.000 2.143 135 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.248 135 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.248 135 G C 0.023 174.909 174.900 -0.023 0.000 0.991 135 G CA 0.049 45.149 45.100 -0.000 0.000 0.689 135 G HN 0.140 nan 8.290 nan 0.000 0.522 136 V N 1.474 121.306 119.914 -0.136 0.000 2.439 136 V HA 0.481 4.601 4.120 -0.001 0.000 0.282 136 V C 1.112 177.123 176.094 -0.138 0.000 1.039 136 V CA -0.816 61.425 62.300 -0.099 0.000 0.913 136 V CB 1.669 33.425 31.823 -0.112 0.000 0.983 136 V HN 0.309 nan 8.190 nan 0.000 0.460 137 I N 6.230 126.790 120.570 -0.016 0.000 2.517 137 I HA 0.165 4.334 4.170 -0.001 0.000 0.285 137 I C 1.272 177.374 176.117 -0.025 0.000 1.106 137 I CA 0.030 61.343 61.300 0.023 0.000 1.402 137 I CB 0.432 38.530 38.000 0.163 0.000 1.399 137 I HN 0.620 nan 8.210 nan 0.000 0.535 138 R N 3.450 123.914 120.500 -0.060 0.000 2.225 138 R HA 0.282 4.622 4.340 -0.001 0.000 0.194 138 R C -0.014 176.294 176.300 0.013 0.000 0.957 138 R CA 0.398 56.478 56.100 -0.034 0.000 1.042 138 R CB 0.395 30.664 30.300 -0.053 0.000 1.004 138 R HN 0.536 nan 8.270 nan 0.000 0.509 139 T N 0.664 115.224 114.554 0.010 0.000 2.885 139 T HA 0.546 4.895 4.350 -0.001 0.000 0.322 139 T C -0.978 173.676 174.700 -0.077 0.000 1.387 139 T CA -0.554 61.542 62.100 -0.006 0.000 1.041 139 T CB 2.496 71.375 68.868 0.018 0.000 1.287 139 T HN -0.127 nan 8.240 nan 0.000 0.491 140 M N 2.859 122.378 119.600 -0.135 0.000 2.326 140 M HA 0.606 5.085 4.480 -0.001 0.000 0.292 140 M C -1.651 174.464 176.300 -0.308 0.000 1.081 140 M CA -0.618 54.459 55.300 -0.371 0.000 0.919 140 M CB 2.179 34.571 32.600 -0.346 0.000 1.634 140 M HN 0.308 nan 8.290 nan 0.000 0.451 141 L N 2.635 123.582 121.223 -0.460 0.000 2.408 141 L HA 0.605 4.945 4.340 -0.001 0.000 0.268 141 L C -1.656 174.989 176.870 -0.375 0.000 0.986 141 L CA -0.735 53.982 54.840 -0.205 0.000 0.820 141 L CB 1.894 43.982 42.059 0.048 0.000 1.303 141 L HN 0.597 nan 8.230 nan 0.000 0.411 142 Y N 1.675 122.007 120.300 0.053 0.000 2.426 142 Y HA 0.477 5.027 4.550 -0.000 0.000 0.325 142 Y C -0.707 175.216 175.900 0.039 0.000 0.989 142 Y CA -0.550 57.577 58.100 0.044 0.000 1.284 142 Y CB 1.093 39.557 38.460 0.007 0.000 1.104 142 Y HN 0.320 nan 8.280 nan 0.000 0.481 143 Y N 4.786 125.125 120.300 0.065 0.000 2.376 143 Y HA 0.452 5.001 4.550 -0.001 0.000 0.325 143 Y C -1.981 173.943 175.900 0.041 0.000 1.199 143 Y CA -2.548 55.583 58.100 0.051 0.000 1.206 143 Y CB 1.103 39.590 38.460 0.046 0.000 1.229 143 Y HN 0.347 nan 8.280 nan 0.000 0.480 144 P HA 0.072 nan 4.420 nan 0.000 0.279 144 P C 0.266 177.641 177.300 0.126 0.000 1.282 144 P CA -0.254 62.907 63.100 0.102 0.000 0.788 144 P CB 0.933 32.673 31.700 0.067 0.000 1.139 145 M N 0.211 119.867 119.600 0.092 0.000 2.159 145 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 145 M C 1.754 178.108 176.300 0.090 0.000 1.063 145 M CA 1.893 57.248 55.300 0.091 0.000 1.110 145 M CB -1.593 31.046 32.600 0.065 0.000 1.374 145 M HN 0.477 nan 8.290 nan 0.000 0.411 146 E N 0.579 120.827 120.200 0.080 0.000 2.481 146 E HA -0.005 4.345 4.350 -0.001 0.000 0.195 146 E C 0.210 176.862 176.600 0.088 0.000 1.047 146 E CA 0.279 56.722 56.400 0.071 0.000 0.867 146 E CB -0.149 29.583 29.700 0.053 0.000 0.858 146 E HN 0.335 nan 8.360 nan 0.000 0.513 147 L N 1.138 122.435 121.223 0.123 0.000 2.356 147 L HA 0.614 4.954 4.340 -0.001 0.000 0.277 147 L C -0.076 176.900 176.870 0.176 0.000 0.996 147 L CA -0.501 54.431 54.840 0.152 0.000 0.822 147 L CB 1.979 44.148 42.059 0.184 0.000 1.256 147 L HN 0.002 nan 8.230 nan 0.000 0.413 148 G N 3.985 112.851 108.800 0.111 0.000 2.467 148 G HA2 0.407 4.366 3.960 -0.001 0.000 0.257 148 G HA3 0.407 4.366 3.960 -0.001 0.000 0.257 148 G C -0.160 174.701 174.900 -0.064 0.000 1.227 148 G CA -0.594 44.530 45.100 0.040 0.000 0.835 148 G HN 0.714 nan 8.290 nan 0.000 0.556 149 R N -0.471 119.857 120.500 -0.287 0.000 2.726 149 R HA 0.274 4.613 4.340 -0.001 0.000 0.272 149 R C -0.296 175.803 176.300 -0.335 0.000 1.097 149 R CA -0.579 55.150 56.100 -0.619 0.000 1.198 149 R CB 0.585 30.438 30.300 -0.745 0.000 1.114 149 R HN 0.344 nan 8.270 nan 0.000 0.550 150 L N 2.461 123.510 121.223 -0.290 0.000 2.360 150 L HA 0.154 4.494 4.340 -0.001 0.000 0.265 150 L C 0.485 177.206 176.870 -0.247 0.000 1.066 150 L CA 0.015 54.747 54.840 -0.179 0.000 0.929 150 L CB 1.273 43.297 42.059 -0.058 0.000 1.306 150 L HN 0.545 nan 8.230 nan 0.000 0.434 151 V N 2.484 122.176 119.914 -0.369 0.000 2.370 151 V HA -0.293 3.827 4.120 -0.001 0.000 0.252 151 V C 1.760 177.678 176.094 -0.294 0.000 1.068 151 V CA 2.074 64.095 62.300 -0.466 0.000 1.061 151 V CB -0.701 30.704 31.823 -0.697 0.000 0.656 151 V HN 0.729 nan 8.190 nan 0.000 0.455 152 D N -0.282 119.975 120.400 -0.238 0.000 2.182 152 D HA -0.189 4.450 4.640 -0.001 0.000 0.201 152 D C 2.212 178.415 176.300 -0.162 0.000 0.986 152 D CA 1.574 55.443 54.000 -0.219 0.000 0.847 152 D CB -0.090 40.643 40.800 -0.111 0.000 0.942 152 D HN 0.592 nan 8.370 nan 0.000 0.467 153 E N 0.879 121.021 120.200 -0.096 0.000 2.150 153 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 153 E C 2.068 178.647 176.600 -0.035 0.000 0.985 153 E CA 0.513 56.895 56.400 -0.031 0.000 0.814 153 E CB -0.332 29.372 29.700 0.007 0.000 0.752 153 E HN 0.302 nan 8.360 nan 0.000 0.466 154 I N 0.120 120.653 120.570 -0.062 0.000 2.493 154 I HA -0.208 3.962 4.170 -0.001 0.000 0.254 154 I C 2.102 178.208 176.117 -0.018 0.000 1.160 154 I CA 0.615 61.922 61.300 0.011 0.000 1.445 154 I CB -0.157 37.888 38.000 0.075 0.000 1.086 154 I HN 0.174 nan 8.210 nan 0.000 0.433 155 L N 0.188 121.264 121.223 -0.246 0.000 2.072 155 L HA -0.145 4.195 4.340 -0.001 0.000 0.205 155 L C 2.791 179.483 176.870 -0.296 0.000 1.079 155 L CA 1.079 55.560 54.840 -0.597 0.000 0.752 155 L CB -0.464 40.810 42.059 -1.309 0.000 0.906 155 L HN 0.169 nan 8.230 nan 0.000 0.436 156 R N 0.577 121.038 120.500 -0.065 0.000 2.091 156 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 156 R C 2.270 178.647 176.300 0.128 0.000 1.136 156 R CA 1.515 57.730 56.100 0.193 0.000 0.959 156 R CB -0.256 30.155 30.300 0.185 0.000 0.856 156 R HN 0.296 nan 8.270 nan 0.000 0.437 157 I N -0.167 120.440 120.570 0.063 0.000 2.099 157 I HA -0.291 3.879 4.170 -0.001 0.000 0.239 157 I C 2.465 178.607 176.117 0.042 0.000 1.066 157 I CA 1.386 62.723 61.300 0.062 0.000 1.324 157 I CB -0.400 37.639 38.000 0.064 0.000 1.037 157 I HN 0.119 nan 8.210 nan 0.000 0.401 158 V N 0.871 120.793 119.914 0.014 0.000 2.490 158 V HA -0.282 3.838 4.120 -0.001 0.000 0.250 158 V C 2.513 178.480 176.094 -0.213 0.000 1.061 158 V CA 2.116 64.362 62.300 -0.091 0.000 1.064 158 V CB -0.336 31.442 31.823 -0.075 0.000 0.670 158 V HN 0.364 nan 8.190 nan 0.000 0.461 159 K N 1.232 121.587 120.400 -0.076 0.000 2.001 159 K HA 0.065 4.385 4.320 -0.001 0.000 0.208 159 K C 2.105 178.680 176.600 -0.041 0.000 1.048 159 K CA 2.046 58.324 56.287 -0.016 0.000 0.932 159 K CB -0.984 31.649 32.500 0.221 0.000 0.715 159 K HN 0.476 nan 8.250 nan 0.000 0.437 160 A N 0.419 123.236 122.820 -0.005 0.000 1.933 160 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 160 A C 2.000 179.487 177.584 -0.161 0.000 1.175 160 A CA 1.359 53.300 52.037 -0.160 0.000 0.628 160 A CB -0.572 18.378 19.000 -0.084 0.000 0.814 160 A HN 0.297 nan 8.150 nan 0.000 0.444 161 L N -0.259 120.925 121.223 -0.066 0.000 2.056 161 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 161 L C 2.305 179.184 176.870 0.015 0.000 1.078 161 L CA 1.897 56.753 54.840 0.027 0.000 0.749 161 L CB -0.832 41.347 42.059 0.199 0.000 0.901 161 L HN 0.352 nan 8.230 nan 0.000 0.433 162 K N -0.924 119.393 120.400 -0.138 0.000 2.097 162 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 162 K C 2.097 178.652 176.600 -0.075 0.000 1.049 162 K CA 1.035 57.235 56.287 -0.145 0.000 0.933 162 K CB -0.165 32.136 32.500 -0.332 0.000 0.717 162 K HN 0.237 nan 8.250 nan 0.000 0.442 163 L N -0.204 120.949 121.223 -0.117 0.000 2.027 163 L HA -0.104 4.236 4.340 -0.001 0.000 0.206 163 L C 2.547 179.346 176.870 -0.118 0.000 1.074 163 L CA 1.398 56.164 54.840 -0.123 0.000 0.745 163 L CB -0.858 41.077 42.059 -0.207 0.000 0.898 163 L HN 0.362 nan 8.230 nan 0.000 0.433 164 G N -0.411 108.299 108.800 -0.150 0.000 2.442 164 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 164 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 164 G C 1.135 176.012 174.900 -0.039 0.000 1.141 164 G CA 0.960 45.991 45.100 -0.115 0.000 0.763 164 G HN 0.296 nan 8.290 nan 0.000 0.554 165 D N 0.693 121.096 120.400 0.005 0.000 2.077 165 D HA -0.114 4.526 4.640 -0.001 0.000 0.196 165 D C 3.063 179.383 176.300 0.033 0.000 0.986 165 D CA 1.768 55.796 54.000 0.047 0.000 0.829 165 D CB -0.519 40.353 40.800 0.121 0.000 0.983 165 D HN 0.434 nan 8.370 nan 0.000 0.453 166 S N 0.100 115.815 115.700 0.025 0.000 2.383 166 S HA -0.086 4.383 4.470 -0.001 0.000 0.227 166 S C 1.746 176.355 174.600 0.015 0.000 1.026 166 S CA 0.637 58.850 58.200 0.023 0.000 0.981 166 S CB -0.195 63.015 63.200 0.016 0.000 0.818 166 S HN 0.105 nan 8.310 nan 0.000 0.472 167 L N 0.144 121.366 121.223 -0.001 0.000 2.592 167 L HA 0.359 4.698 4.340 -0.001 0.000 0.227 167 L C 0.124 176.997 176.870 0.005 0.000 1.127 167 L CA 0.540 55.382 54.840 0.004 0.000 0.884 167 L CB -1.505 40.549 42.059 -0.008 0.000 1.065 167 L HN 0.222 nan 8.230 nan 0.000 0.457 168 K N 0.910 121.310 120.400 0.001 0.000 3.393 168 K HA -0.181 4.139 4.320 -0.001 0.000 0.272 168 K C -0.222 176.369 176.600 -0.015 0.000 1.004 168 K CA 0.487 56.776 56.287 0.003 0.000 0.764 168 K CB -0.909 31.604 32.500 0.021 0.000 1.373 168 K HN 0.189 nan 8.250 nan 0.000 0.458 169 R N -0.700 119.777 120.500 -0.039 0.000 2.774 169 R HA 0.776 5.115 4.340 -0.001 0.000 0.272 169 R C -0.627 175.621 176.300 -0.085 0.000 1.000 169 R CA -0.544 55.519 56.100 -0.061 0.000 0.906 169 R CB 1.953 32.212 30.300 -0.070 0.000 1.227 169 R HN 0.184 nan 8.270 nan 0.000 0.468 170 A N 1.277 124.045 122.820 -0.086 0.000 2.306 170 A HA 0.575 4.894 4.320 -0.001 0.000 0.314 170 A C -0.298 177.198 177.584 -0.148 0.000 1.164 170 A CA -0.580 51.397 52.037 -0.099 0.000 0.822 170 A CB 1.016 19.969 19.000 -0.078 0.000 1.130 170 A HN 0.319 nan 8.150 nan 0.000 0.496 171 V N 4.709 124.518 119.914 -0.175 0.000 2.383 171 V HA 0.348 4.468 4.120 -0.001 0.000 0.275 171 V C -1.629 174.402 176.094 -0.104 0.000 1.036 171 V CA -1.044 61.111 62.300 -0.241 0.000 0.889 171 V CB 0.879 32.510 31.823 -0.320 0.000 0.985 171 V HN 0.929 nan 8.190 nan 0.000 0.459 172 P HA 0.308 nan 4.420 nan 0.000 0.274 172 P C -0.332 177.010 177.300 0.070 0.000 1.246 172 P CA -0.331 62.774 63.100 0.008 0.000 0.795 172 P CB 0.891 32.612 31.700 0.035 0.000 1.006 173 A N 1.568 124.411 122.820 0.039 0.000 2.540 173 A HA 0.064 4.383 4.320 -0.001 0.000 0.239 173 A C 0.812 178.444 177.584 0.079 0.000 1.061 173 A CA 0.478 52.545 52.037 0.050 0.000 0.758 173 A CB -0.834 18.180 19.000 0.023 0.000 0.991 173 A HN 0.747 nan 8.150 nan 0.000 0.502 174 D N -0.728 119.724 120.400 0.087 0.000 3.077 174 D HA -0.191 4.449 4.640 -0.001 0.000 0.217 174 D C -0.124 176.235 176.300 0.099 0.000 1.162 174 D CA 1.538 55.581 54.000 0.072 0.000 0.943 174 D CB -1.894 38.920 40.800 0.024 0.000 1.122 174 D HN 0.815 nan 8.370 nan 0.000 0.413 175 W N 3.167 124.452 121.300 -0.026 0.000 2.274 175 W HA 0.126 4.785 4.660 -0.001 0.000 0.345 175 W C -1.419 175.085 176.519 -0.024 0.000 1.265 175 W CA -0.521 56.807 57.345 -0.028 0.000 1.293 175 W CB 0.459 29.905 29.460 -0.022 0.000 1.175 175 W HN -0.120 nan 8.180 nan 0.000 0.577 176 P HA 0.019 nan 4.420 nan 0.000 0.253 176 P C -0.496 176.458 177.300 -0.577 0.000 1.459 176 P CA 0.540 62.744 63.100 -1.493 0.000 0.908 176 P CB 0.214 30.816 31.700 -1.830 0.000 1.470 177 N N 0.910 119.430 118.700 -0.300 0.000 2.535 177 N HA 0.050 4.789 4.740 -0.001 0.000 0.294 177 N C 0.046 175.500 175.510 -0.092 0.000 1.408 177 N CA -0.160 52.785 53.050 -0.175 0.000 0.927 177 N CB -0.156 38.246 38.487 -0.142 0.000 1.276 177 N HN 0.227 nan 8.380 nan 0.000 0.505 178 N N 1.165 119.827 118.700 -0.064 0.000 2.483 178 N HA -0.017 4.722 4.740 -0.001 0.000 0.264 178 N C 0.511 175.985 175.510 -0.061 0.000 1.197 178 N CA 0.353 53.386 53.050 -0.028 0.000 0.927 178 N CB 1.022 39.515 38.487 0.010 0.000 1.065 178 N HN 0.191 nan 8.380 nan 0.000 0.461 179 E N 2.819 122.991 120.200 -0.046 0.000 2.515 179 E HA -0.048 4.301 4.350 -0.001 0.000 0.201 179 E C 0.944 177.500 176.600 -0.073 0.000 1.071 179 E CA 0.630 56.999 56.400 -0.052 0.000 0.880 179 E CB 0.357 30.038 29.700 -0.032 0.000 0.828 179 E HN 0.665 nan 8.360 nan 0.000 0.540 180 I N -0.101 120.408 120.570 -0.101 0.000 3.136 180 I HA 0.021 4.190 4.170 -0.001 0.000 0.262 180 I C 1.724 177.647 176.117 -0.323 0.000 1.132 180 I CA 0.431 61.635 61.300 -0.160 0.000 1.450 180 I CB 0.360 38.298 38.000 -0.103 0.000 1.315 180 I HN 0.051 nan 8.210 nan 0.000 0.460 181 I N -1.542 118.769 120.570 -0.432 0.000 3.833 181 I HA 0.535 4.705 4.170 -0.001 0.000 0.328 181 I C 1.183 177.069 176.117 -0.386 0.000 1.554 181 I CA -0.084 60.723 61.300 -0.823 0.000 1.116 181 I CB -0.039 37.050 38.000 -1.518 0.000 1.182 181 I HN 0.274 nan 8.210 nan 0.000 0.459 182 G N 3.991 112.675 108.800 -0.194 0.000 2.704 182 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.344 182 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.344 182 G C 0.721 175.581 174.900 -0.067 0.000 1.200 182 G CA 1.267 46.303 45.100 -0.105 0.000 0.962 182 G HN 0.805 nan 8.290 nan 0.000 0.552 183 E N 1.432 121.621 120.200 -0.019 0.000 2.476 183 E HA 0.451 4.801 4.350 -0.001 0.000 0.196 183 E C 1.220 178.066 176.600 0.409 0.000 1.029 183 E CA 0.157 56.583 56.400 0.043 0.000 0.896 183 E CB 0.105 29.761 29.700 -0.073 0.000 1.012 183 E HN 0.784 nan 8.360 nan 0.000 0.475 184 G N 1.510 110.488 108.800 0.296 0.000 2.491 184 G HA2 0.307 4.267 3.960 -0.001 0.000 0.238 184 G HA3 0.307 4.267 3.960 -0.001 0.000 0.238 184 G C -0.353 174.760 174.900 0.356 0.000 1.277 184 G CA -0.408 44.955 45.100 0.438 0.000 0.851 184 G HN 0.127 nan 8.290 nan 0.000 0.573 185 L N 1.361 122.768 121.223 0.306 0.000 2.325 185 L HA 0.440 4.779 4.340 -0.001 0.000 0.278 185 L C 0.244 177.206 176.870 0.154 0.000 1.023 185 L CA -0.807 54.095 54.840 0.104 0.000 0.811 185 L CB 1.904 43.961 42.059 -0.003 0.000 1.249 185 L HN 0.336 nan 8.230 nan 0.000 0.431 186 I N 2.344 122.948 120.570 0.057 0.000 2.395 186 I HA 0.146 4.316 4.170 -0.001 0.000 0.289 186 I C -0.104 176.002 176.117 -0.019 0.000 1.023 186 I CA -0.582 60.756 61.300 0.063 0.000 1.350 186 I CB 1.747 39.734 38.000 -0.021 0.000 1.409 186 I HN 0.220 nan 8.210 nan 0.000 0.507 187 V N 8.581 128.458 119.914 -0.060 0.000 2.508 187 V HA 0.125 4.244 4.120 -0.001 0.000 0.281 187 V C -2.032 174.020 176.094 -0.071 0.000 1.041 187 V CA -1.516 60.684 62.300 -0.167 0.000 1.016 187 V CB 0.397 31.943 31.823 -0.462 0.000 0.984 187 V HN 0.616 nan 8.190 nan 0.000 0.478 188 P HA 0.056 nan 4.420 nan 0.000 0.258 188 P C -2.232 175.096 177.300 0.047 0.000 1.172 188 P CA -0.498 62.603 63.100 0.003 0.000 0.762 188 P CB -0.227 31.480 31.700 0.011 0.000 0.764 189 P HA 0.135 nan 4.420 nan 0.000 0.268 189 P C -2.482 174.951 177.300 0.222 0.000 1.205 189 P CA -1.195 62.008 63.100 0.172 0.000 0.771 189 P CB -0.427 31.376 31.700 0.171 0.000 0.858 190 P HA 0.048 nan 4.420 nan 0.000 0.268 190 P C 0.987 178.455 177.300 0.280 0.000 1.205 190 P CA 0.258 63.534 63.100 0.292 0.000 0.771 190 P CB 0.133 32.047 31.700 0.357 0.000 0.858 191 T N -2.506 112.141 114.554 0.154 0.000 3.001 191 T HA 0.146 4.495 4.350 -0.001 0.000 0.251 191 T C 0.615 175.350 174.700 0.058 0.000 1.040 191 T CA 0.225 62.395 62.100 0.117 0.000 0.985 191 T CB -0.337 68.578 68.868 0.078 0.000 1.011 191 T HN 0.529 nan 8.240 nan 0.000 0.509 192 T N -1.317 113.248 114.554 0.018 0.000 2.916 192 T HA 0.510 4.859 4.350 -0.001 0.000 0.292 192 T C 0.538 175.164 174.700 -0.122 0.000 1.055 192 T CA -0.793 61.284 62.100 -0.039 0.000 1.009 192 T CB 2.505 71.361 68.868 -0.020 0.000 1.118 192 T HN 0.012 nan 8.240 nan 0.000 0.497 193 E N 0.731 120.841 120.200 -0.150 0.000 2.058 193 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 193 E C 1.230 177.731 176.600 -0.165 0.000 0.997 193 E CA 1.807 58.075 56.400 -0.219 0.000 0.801 193 E CB -0.158 29.445 29.700 -0.162 0.000 0.746 193 E HN 0.741 nan 8.360 nan 0.000 0.450 194 D N 0.563 120.907 120.400 -0.092 0.000 2.123 194 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 194 D C 1.975 178.250 176.300 -0.041 0.000 0.992 194 D CA 1.096 55.061 54.000 -0.058 0.000 0.833 194 D CB -0.072 40.709 40.800 -0.033 0.000 0.954 194 D HN 0.155 nan 8.370 nan 0.000 0.455 195 Q N 0.106 119.889 119.800 -0.028 0.000 2.061 195 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 195 Q C 2.309 178.322 176.000 0.022 0.000 0.984 195 Q CA 1.438 57.251 55.803 0.016 0.000 0.846 195 Q CB -0.223 28.542 28.738 0.044 0.000 0.902 195 Q HN 0.296 nan 8.270 nan 0.000 0.421 196 A N 1.474 124.256 122.820 -0.062 0.000 1.873 196 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 196 A C 2.051 179.611 177.584 -0.040 0.000 1.193 196 A CA 1.888 53.866 52.037 -0.097 0.000 0.629 196 A CB -0.683 17.914 19.000 -0.671 0.000 0.826 196 A HN 0.313 nan 8.150 nan 0.000 0.447 197 R N -0.442 120.002 120.500 -0.094 0.000 2.081 197 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 197 R C 2.267 178.574 176.300 0.010 0.000 1.131 197 R CA 1.556 57.632 56.100 -0.040 0.000 0.960 197 R CB -0.446 29.822 30.300 -0.055 0.000 0.856 197 R HN 0.431 nan 8.270 nan 0.000 0.436 198 A N 1.140 123.969 122.820 0.015 0.000 1.877 198 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 198 A C 2.165 179.785 177.584 0.060 0.000 1.186 198 A CA 1.555 53.610 52.037 0.030 0.000 0.620 198 A CB -0.573 18.444 19.000 0.029 0.000 0.822 198 A HN 0.347 nan 8.150 nan 0.000 0.443 199 R N -0.780 119.780 120.500 0.101 0.000 2.103 199 R HA -0.135 4.204 4.340 -0.001 0.000 0.242 199 R C 1.936 178.321 176.300 0.142 0.000 1.142 199 R CA 2.214 58.409 56.100 0.159 0.000 0.960 199 R CB -0.482 29.952 30.300 0.223 0.000 0.858 199 R HN 0.427 nan 8.270 nan 0.000 0.439 200 M N 0.321 119.997 119.600 0.126 0.000 2.200 200 M HA -0.028 4.451 4.480 -0.001 0.000 0.265 200 M C 1.762 178.095 176.300 0.055 0.000 1.066 200 M CA 1.569 56.931 55.300 0.104 0.000 1.127 200 M CB -0.742 31.929 32.600 0.117 0.000 1.379 200 M HN 0.239 nan 8.290 nan 0.000 0.420 201 E N 0.150 120.373 120.200 0.039 0.000 2.208 201 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 201 E C 2.028 178.628 176.600 -0.001 0.000 0.988 201 E CA 1.385 57.794 56.400 0.015 0.000 0.828 201 E CB -0.117 29.589 29.700 0.010 0.000 0.763 201 E HN 0.554 nan 8.360 nan 0.000 0.478 202 S N 0.313 116.012 115.700 -0.002 0.000 2.382 202 S HA -0.076 4.394 4.470 -0.001 0.000 0.228 202 S C 1.939 176.500 174.600 -0.064 0.000 1.027 202 S CA 0.817 58.995 58.200 -0.037 0.000 0.991 202 S CB -0.588 62.582 63.200 -0.050 0.000 0.823 202 S HN 0.382 nan 8.310 nan 0.000 0.469 203 G N 1.808 110.580 108.800 -0.046 0.000 2.203 203 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.263 203 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.263 203 G C 0.520 175.343 174.900 -0.128 0.000 1.012 203 G CA 0.644 45.707 45.100 -0.062 0.000 0.749 203 G HN 0.911 nan 8.290 nan 0.000 0.512 204 Q N -1.493 118.169 119.800 -0.231 0.000 2.365 204 Q HA 0.496 4.836 4.340 -0.001 0.000 0.203 204 Q C 0.322 175.989 176.000 -0.556 0.000 0.929 204 Q CA 0.147 55.694 55.803 -0.428 0.000 0.948 204 Q CB 0.126 28.502 28.738 -0.603 0.000 1.043 204 Q HN 0.647 nan 8.270 nan 0.000 0.505 205 Y N -0.779 119.457 120.300 -0.107 0.000 2.597 205 Y HA 0.463 5.013 4.550 -0.000 0.000 0.340 205 Y C -0.436 175.313 175.900 -0.253 0.000 1.097 205 Y CA -1.614 56.378 58.100 -0.179 0.000 1.037 205 Y CB 1.510 39.899 38.460 -0.117 0.000 1.305 205 Y HN -0.193 nan 8.280 nan 0.000 0.463 206 R N 0.985 121.306 120.500 -0.298 0.000 2.438 206 R HA 0.611 4.951 4.340 -0.001 0.000 0.287 206 R C -1.477 174.653 176.300 -0.283 0.000 1.077 206 R CA 0.034 55.876 56.100 -0.430 0.000 1.034 206 R CB 0.406 30.151 30.300 -0.924 0.000 0.993 206 R HN 0.636 nan 8.270 nan 0.000 0.459 207 c N 3.341 121.875 118.600 -0.110 0.000 2.888 207 c HA 0.320 4.889 4.570 -0.001 0.000 0.308 207 c C 0.933 174.942 174.090 -0.136 0.000 1.213 207 c CA -0.880 55.414 56.329 -0.058 0.000 1.461 207 c CB 1.734 44.233 42.510 -0.018 0.000 1.934 207 c HN 0.736 nan 8.230 nan 0.000 0.474 208 L N 1.116 122.156 121.223 -0.305 0.000 2.354 208 L HA 0.271 4.611 4.340 -0.001 0.000 0.212 208 L C 0.578 177.223 176.870 -0.374 0.000 1.091 208 L CA 1.784 56.384 54.840 -0.401 0.000 0.828 208 L CB -0.511 41.112 42.059 -0.727 0.000 0.973 208 L HN 0.777 nan 8.230 nan 0.000 0.461 209 D N -2.284 117.837 120.400 -0.465 0.000 2.725 209 D HA 0.039 4.679 4.640 -0.001 0.000 0.292 209 D C 0.493 176.548 176.300 -0.409 0.000 1.288 209 D CA -0.483 53.217 54.000 -0.501 0.000 0.784 209 D CB 0.547 40.771 40.800 -0.959 0.000 1.308 209 D HN 0.016 nan 8.370 nan 0.000 0.429 210 W N 1.196 122.431 121.300 -0.108 0.000 2.387 210 W HA -0.050 4.609 4.660 -0.001 0.000 0.272 210 W C 1.139 177.726 176.519 0.112 0.000 1.224 210 W CA 0.537 57.906 57.345 0.040 0.000 1.210 210 W CB -0.857 28.677 29.460 0.124 0.000 1.125 210 W HN 0.513 nan 8.180 nan 0.000 0.572 211 W N -1.493 119.468 121.300 -0.565 0.000 3.278 211 W HA 0.359 5.019 4.660 -0.000 0.000 0.308 211 W C -0.425 176.026 176.519 -0.114 0.000 1.253 211 W CA -0.876 56.195 57.345 -0.457 0.000 1.759 211 W CB -1.494 27.344 29.460 -1.037 0.000 1.093 211 W HN -0.152 nan 8.180 nan 0.000 0.648 212 F N 2.448 122.051 119.950 -0.579 0.000 2.691 212 F HA 0.467 4.994 4.527 -0.000 0.000 0.371 212 F C -0.980 174.730 175.800 -0.151 0.000 1.159 212 F CA -0.387 57.369 58.000 -0.407 0.000 1.174 212 F CB 0.299 38.787 39.000 -0.852 0.000 1.419 212 F HN -0.321 nan 8.300 nan 0.000 0.514 213 c N 4.540 123.346 118.600 0.344 0.000 2.634 213 c HA 0.673 5.243 4.570 -0.001 0.000 0.313 213 c C -0.937 173.332 174.090 0.299 0.000 1.198 213 c CA -0.588 55.879 56.329 0.230 0.000 1.605 213 c CB 1.421 43.950 42.510 0.032 0.000 2.196 213 c HN 0.888 nan 8.230 nan 0.000 0.486 214 W N 1.626 122.926 121.300 -0.001 0.000 3.025 214 W HA 0.701 5.360 4.660 -0.000 0.000 0.343 214 W C -1.728 174.816 176.519 0.042 0.000 1.246 214 W CA -0.829 56.516 57.345 -0.002 0.000 1.178 214 W CB 0.729 30.249 29.460 0.100 0.000 1.463 214 W HN 0.724 nan 8.180 nan 0.000 0.578 215 D N -0.706 119.803 120.400 0.181 0.000 2.677 215 D HA 0.403 5.043 4.640 -0.001 0.000 0.298 215 D C -0.867 175.578 176.300 0.243 0.000 1.250 215 D CA -0.477 53.555 54.000 0.053 0.000 0.888 215 D CB 1.269 42.131 40.800 0.104 0.000 1.397 215 D HN 0.318 nan 8.370 nan 0.000 0.461 216 T N -2.102 112.554 114.554 0.169 0.000 3.332 216 T HA 0.465 4.815 4.350 -0.001 0.000 0.385 216 T C -1.780 173.004 174.700 0.140 0.000 1.695 216 T CA -0.958 61.264 62.100 0.203 0.000 1.397 216 T CB 0.769 69.757 68.868 0.200 0.000 1.100 216 T HN 0.314 nan 8.240 nan 0.000 0.669 217 P HA 0.313 nan 4.420 nan 0.000 0.245 217 P C 0.593 177.949 177.300 0.093 0.000 1.203 217 P CA -0.145 63.013 63.100 0.096 0.000 0.792 217 P CB 0.125 31.876 31.700 0.084 0.000 0.997 218 A N 1.271 124.169 122.820 0.130 0.000 2.425 218 A HA 0.416 4.736 4.320 -0.001 0.000 0.249 218 A C 0.802 178.454 177.584 0.113 0.000 1.084 218 A CA -0.129 51.992 52.037 0.140 0.000 0.781 218 A CB 0.001 19.158 19.000 0.262 0.000 1.019 218 A HN 0.327 nan 8.150 nan 0.000 0.490 219 S N 1.645 117.395 115.700 0.083 0.000 2.593 219 S HA 0.180 4.650 4.470 -0.001 0.000 0.269 219 S C 1.182 175.808 174.600 0.044 0.000 1.334 219 S CA 0.072 58.303 58.200 0.052 0.000 1.015 219 S CB 0.722 63.942 63.200 0.033 0.000 0.912 219 S HN 0.816 nan 8.310 nan 0.000 0.541 220 R N 0.627 121.139 120.500 0.020 0.000 2.105 220 R HA -0.141 4.199 4.340 -0.001 0.000 0.239 220 R C 0.975 177.260 176.300 -0.025 0.000 1.135 220 R CA 2.021 58.118 56.100 -0.005 0.000 0.967 220 R CB -0.548 29.745 30.300 -0.012 0.000 0.861 220 R HN 0.778 nan 8.270 nan 0.000 0.442 221 D N 0.670 121.058 120.400 -0.019 0.000 2.097 221 D HA -0.161 4.479 4.640 -0.001 0.000 0.195 221 D C 1.447 177.720 176.300 -0.044 0.000 0.989 221 D CA 1.196 55.174 54.000 -0.037 0.000 0.827 221 D CB -0.406 40.379 40.800 -0.025 0.000 0.966 221 D HN 0.282 nan 8.370 nan 0.000 0.456 222 D N 0.510 120.912 120.400 0.003 0.000 2.123 222 D HA -0.110 4.530 4.640 -0.001 0.000 0.196 222 D C 2.332 178.651 176.300 0.032 0.000 0.992 222 D CA 0.554 54.584 54.000 0.049 0.000 0.833 222 D CB -0.201 40.676 40.800 0.129 0.000 0.954 222 D HN 0.085 nan 8.370 nan 0.000 0.455 223 V N 1.597 121.506 119.914 -0.007 0.000 2.270 223 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 223 V C 2.338 178.268 176.094 -0.273 0.000 1.043 223 V CA 1.679 63.869 62.300 -0.184 0.000 1.014 223 V CB -0.453 31.286 31.823 -0.140 0.000 0.645 223 V HN 0.201 nan 8.190 nan 0.000 0.447 224 E N -0.219 119.866 120.200 -0.192 0.000 2.106 224 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 224 E C 2.211 178.650 176.600 -0.269 0.000 0.984 224 E CA 1.199 57.476 56.400 -0.205 0.000 0.806 224 E CB -0.121 29.495 29.700 -0.140 0.000 0.750 224 E HN 0.704 nan 8.360 nan 0.000 0.458 225 E N 1.068 121.096 120.200 -0.286 0.000 2.051 225 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 225 E C 2.097 178.201 176.600 -0.828 0.000 0.991 225 E CA 1.092 57.227 56.400 -0.442 0.000 0.799 225 E CB -0.069 29.434 29.700 -0.329 0.000 0.748 225 E HN 0.199 nan 8.360 nan 0.000 0.449 226 A N 1.249 123.691 122.820 -0.630 0.000 1.972 226 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 226 A C 2.190 179.509 177.584 -0.441 0.000 1.169 226 A CA 1.510 53.198 52.037 -0.581 0.000 0.635 226 A CB -0.502 18.386 19.000 -0.186 0.000 0.810 226 A HN 0.225 nan 8.150 nan 0.000 0.446 227 R N -0.534 119.723 120.500 -0.404 0.000 2.148 227 R HA -0.041 4.299 4.340 -0.001 0.000 0.223 227 R C 2.341 178.512 176.300 -0.215 0.000 1.088 227 R CA 1.130 57.060 56.100 -0.284 0.000 0.985 227 R CB -0.233 29.903 30.300 -0.273 0.000 0.880 227 R HN 0.560 nan 8.270 nan 0.000 0.451 228 R N -0.358 119.976 120.500 -0.278 0.000 2.075 228 R HA -0.161 4.178 4.340 -0.001 0.000 0.232 228 R C 1.608 177.875 176.300 -0.054 0.000 1.126 228 R CA 1.658 57.651 56.100 -0.179 0.000 0.963 228 R CB -0.394 29.779 30.300 -0.212 0.000 0.858 228 R HN 0.380 nan 8.270 nan 0.000 0.435 229 Y N 0.784 121.023 120.300 -0.102 0.000 2.114 229 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 229 Y C 2.394 178.239 175.900 -0.091 0.000 1.165 229 Y CA 0.920 58.956 58.100 -0.107 0.000 1.148 229 Y CB -0.215 38.175 38.460 -0.116 0.000 0.972 229 Y HN 0.071 nan 8.280 nan 0.000 0.504 230 L N -0.191 121.080 121.223 0.079 0.000 2.056 230 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 230 L C 2.649 179.513 176.870 -0.011 0.000 1.078 230 L CA 1.194 56.043 54.840 0.015 0.000 0.749 230 L CB -0.527 41.521 42.059 -0.018 0.000 0.901 230 L HN 0.184 nan 8.230 nan 0.000 0.433 231 R N 0.693 121.176 120.500 -0.029 0.000 2.091 231 R HA -0.228 4.112 4.340 -0.001 0.000 0.238 231 R C 2.479 178.768 176.300 -0.018 0.000 1.136 231 R CA 1.762 57.842 56.100 -0.034 0.000 0.959 231 R CB -0.184 30.086 30.300 -0.050 0.000 0.856 231 R HN 0.214 nan 8.270 nan 0.000 0.437 232 R N 0.009 120.506 120.500 -0.005 0.000 2.081 232 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 232 R C 2.083 178.377 176.300 -0.011 0.000 1.131 232 R CA 1.629 57.727 56.100 -0.003 0.000 0.960 232 R CB -0.360 29.947 30.300 0.012 0.000 0.856 232 R HN 0.323 nan 8.270 nan 0.000 0.436 233 A N 0.287 123.100 122.820 -0.012 0.000 2.019 233 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 233 A C 2.168 179.743 177.584 -0.015 0.000 1.164 233 A CA 1.533 53.557 52.037 -0.021 0.000 0.644 233 A CB -0.487 18.500 19.000 -0.023 0.000 0.805 233 A HN 0.542 nan 8.150 nan 0.000 0.449 234 A N -0.661 122.151 122.820 -0.013 0.000 2.178 234 A HA 0.167 4.487 4.320 -0.001 0.000 0.211 234 A C 0.774 178.351 177.584 -0.011 0.000 1.157 234 A CA -0.069 51.961 52.037 -0.012 0.000 0.780 234 A CB -0.059 18.931 19.000 -0.016 0.000 0.828 234 A HN 0.560 nan 8.150 nan 0.000 0.476 235 E N 1.336 121.530 120.200 -0.011 0.000 2.289 235 E HA 0.215 4.565 4.350 -0.001 0.000 0.278 235 E C -0.394 176.204 176.600 -0.004 0.000 1.032 235 E CA -0.419 55.976 56.400 -0.008 0.000 0.854 235 E CB 0.688 30.382 29.700 -0.009 0.000 1.046 235 E HN 0.523 nan 8.360 nan 0.000 0.409 236 K N 3.279 123.679 120.400 -0.001 0.000 2.298 236 K HA 0.313 4.633 4.320 -0.001 0.000 0.280 236 K C -2.424 174.180 176.600 0.007 0.000 1.032 236 K CA -1.519 54.770 56.287 0.004 0.000 0.958 236 K CB 0.142 32.646 32.500 0.006 0.000 0.978 236 K HN 0.057 nan 8.250 nan 0.000 0.472 237 P HA -0.108 nan 4.420 nan 0.000 0.264 237 P C -0.076 177.233 177.300 0.015 0.000 1.179 237 P CA 0.094 63.203 63.100 0.014 0.000 0.763 237 P CB 0.907 32.620 31.700 0.023 0.000 0.806 238 A N 3.383 126.210 122.820 0.012 0.000 1.975 238 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 238 A C 0.910 178.502 177.584 0.013 0.000 1.170 238 A CA 1.145 53.188 52.037 0.010 0.000 0.656 238 A CB -0.199 18.804 19.000 0.006 0.000 0.821 238 A HN 0.525 nan 8.150 nan 0.000 0.449 239 K N 0.770 121.180 120.400 0.016 0.000 2.668 239 K HA 0.436 4.755 4.320 -0.001 0.000 0.246 239 K C -1.558 175.060 176.600 0.031 0.000 0.976 239 K CA -0.495 55.803 56.287 0.019 0.000 0.902 239 K CB 0.731 33.236 32.500 0.009 0.000 1.172 239 K HN 0.237 nan 8.250 nan 0.000 0.452 240 L N 6.219 127.471 121.223 0.048 0.000 2.477 240 L HA 0.056 4.395 4.340 -0.001 0.000 0.272 240 L C 1.677 178.595 176.870 0.080 0.000 1.157 240 L CA -0.173 54.714 54.840 0.078 0.000 0.889 240 L CB 0.437 42.567 42.059 0.118 0.000 1.158 240 L HN 0.725 nan 8.230 nan 0.000 0.473 241 L N 3.495 124.768 121.223 0.084 0.000 2.263 241 L HA -0.282 4.058 4.340 -0.001 0.000 0.216 241 L C 2.139 179.067 176.870 0.098 0.000 1.111 241 L CA 1.223 56.106 54.840 0.072 0.000 0.773 241 L CB -0.521 41.582 42.059 0.073 0.000 0.906 241 L HN 0.689 nan 8.230 nan 0.000 0.439 242 Y N 1.101 121.422 120.300 0.035 0.000 2.274 242 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 242 Y C 2.161 178.078 175.900 0.029 0.000 1.145 242 Y CA 1.269 59.395 58.100 0.043 0.000 1.203 242 Y CB -0.228 38.264 38.460 0.054 0.000 0.984 242 Y HN 0.241 nan 8.280 nan 0.000 0.533 243 E N 0.335 120.401 120.200 -0.223 0.000 2.002 243 E HA -0.245 4.105 4.350 -0.001 0.000 0.205 243 E C 1.505 177.940 176.600 -0.276 0.000 1.020 243 E CA 1.474 57.692 56.400 -0.302 0.000 0.856 243 E CB -0.461 29.178 29.700 -0.103 0.000 0.788 243 E HN 0.540 nan 8.360 nan 0.000 0.477 244 E N 1.573 121.685 120.200 -0.147 0.000 2.322 244 E HA 0.146 4.496 4.350 -0.001 0.000 0.195 244 E C -0.262 176.268 176.600 -0.117 0.000 1.198 244 E CA 0.001 56.329 56.400 -0.119 0.000 1.132 244 E CB -0.016 29.640 29.700 -0.074 0.000 1.213 244 E HN 0.182 nan 8.360 nan 0.000 0.450 245 A N 0.000 122.727 122.820 -0.155 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 245 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 245 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486