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 3ek2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGFLDGKRIL LTGLLSNRSI AYGIAKACKR EGAELAFTYV GDRFKDRITE DATA SEQUENCE FAAEFGSELV FPCDVADDAQ IDALFASLKT HWDSLDGLVH SIGFAPREAI DATA SEQUENCE AGDFLDGLTR ENFRIAHDIS AYSFPALAKA ALPMLSDDAS LLTLSYLGAE DATA SEQUENCE RAIPNYNTMG LAKAALEASV RYLAVSLGAK GVRVNAISAG PIKXXXXXXX DATA SEQUENCE XSFGKILDFV ESNSPLKRNV TIEQVGNAGA FLLSDLASGV TAEVMHVDSG DATA SEQUENCE FNAVVGGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 G N 0.034 108.829 108.800 -0.009 0.000 2.664 2 G HA2 0.423 4.382 3.960 -0.002 0.000 0.242 2 G HA3 0.423 4.382 3.960 -0.002 0.000 0.242 2 G C 0.412 175.313 174.900 0.002 0.000 1.225 2 G CA 0.333 45.400 45.100 -0.056 0.000 0.849 2 G HN 1.478 nan 8.290 nan 0.000 0.581 3 F N -1.404 118.556 119.950 0.016 0.000 2.811 3 F HA 0.359 4.884 4.527 -0.003 0.000 0.301 3 F C 1.147 176.945 175.800 -0.004 0.000 1.151 3 F CA -0.068 57.939 58.000 0.013 0.000 1.412 3 F CB -0.018 39.002 39.000 0.033 0.000 1.113 3 F HN 0.143 nan 8.300 nan 0.000 0.579 4 L N 0.698 121.883 121.223 -0.063 0.000 3.066 4 L HA 0.232 4.571 4.340 -0.002 0.000 0.265 4 L C -0.264 176.570 176.870 -0.059 0.000 1.232 4 L CA -0.459 54.356 54.840 -0.042 0.000 1.031 4 L CB -0.231 41.758 42.059 -0.116 0.000 1.379 4 L HN -0.028 nan 8.230 nan 0.000 0.563 5 D N 0.539 120.916 120.400 -0.038 0.000 2.434 5 D HA 0.273 4.912 4.640 -0.002 0.000 0.252 5 D C 1.380 177.652 176.300 -0.046 0.000 1.185 5 D CA 1.646 55.621 54.000 -0.040 0.000 0.886 5 D CB 0.843 41.632 40.800 -0.019 0.000 1.148 5 D HN 0.328 nan 8.370 nan 0.000 0.483 6 G N 3.607 112.369 108.800 -0.063 0.000 2.253 6 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.251 6 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.251 6 G C 0.218 175.037 174.900 -0.136 0.000 0.998 6 G CA 0.117 45.165 45.100 -0.086 0.000 0.621 6 G HN 0.556 nan 8.290 nan 0.000 0.524 7 K N 1.211 121.536 120.400 -0.126 0.000 2.368 7 K HA 0.356 4.675 4.320 -0.002 0.000 0.282 7 K C 0.552 177.003 176.600 -0.249 0.000 1.035 7 K CA -0.085 56.106 56.287 -0.160 0.000 0.973 7 K CB 0.750 33.188 32.500 -0.102 0.000 0.957 7 K HN 0.420 nan 8.250 nan 0.000 0.474 8 R N 2.989 123.249 120.500 -0.400 0.000 2.229 8 R HA 0.457 4.796 4.340 -0.002 0.000 0.332 8 R C -0.076 175.984 176.300 -0.400 0.000 0.989 8 R CA -0.332 55.334 56.100 -0.724 0.000 0.842 8 R CB 0.649 29.989 30.300 -1.600 0.000 1.119 8 R HN 0.472 nan 8.270 nan 0.000 0.456 9 I N 3.782 124.283 120.570 -0.116 0.000 2.498 9 I HA 0.269 4.438 4.170 -0.002 0.000 0.290 9 I C -1.042 175.172 176.117 0.161 0.000 1.032 9 I CA -1.159 60.164 61.300 0.039 0.000 1.073 9 I CB 2.097 40.075 38.000 -0.037 0.000 1.251 9 I HN 0.311 nan 8.210 nan 0.000 0.426 10 L N 7.495 128.818 121.223 0.166 0.000 2.282 10 L HA 0.604 4.943 4.340 -0.002 0.000 0.288 10 L C -1.354 175.517 176.870 0.000 0.000 1.033 10 L CA -0.105 54.780 54.840 0.075 0.000 0.807 10 L CB 1.155 43.297 42.059 0.139 0.000 1.209 10 L HN 0.428 nan 8.230 nan 0.000 0.423 11 L N 4.652 125.811 121.223 -0.108 0.000 2.333 11 L HA 0.633 4.971 4.340 -0.002 0.000 0.280 11 L C 0.309 177.227 176.870 0.080 0.000 1.004 11 L CA -0.267 54.554 54.840 -0.031 0.000 0.820 11 L CB 2.024 44.022 42.059 -0.102 0.000 1.247 11 L HN 0.763 nan 8.230 nan 0.000 0.416 12 T N -1.330 113.276 114.554 0.087 0.000 2.912 12 T HA 0.634 4.983 4.350 -0.002 0.000 0.280 12 T C 0.969 175.700 174.700 0.052 0.000 0.989 12 T CA -0.084 62.064 62.100 0.081 0.000 0.995 12 T CB 1.614 70.506 68.868 0.040 0.000 1.077 12 T HN 0.984 nan 8.240 nan 0.000 0.531 13 G N 0.165 108.980 108.800 0.026 0.000 2.153 13 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.252 13 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.252 13 G C -0.052 174.850 174.900 0.004 0.000 0.994 13 G CA 0.201 45.288 45.100 -0.021 0.000 0.698 13 G HN 0.988 nan 8.290 nan 0.000 0.521 14 L N 0.703 121.970 121.223 0.073 0.000 2.363 14 L HA 0.534 4.873 4.340 -0.002 0.000 0.286 14 L C 1.372 178.244 176.870 0.004 0.000 1.106 14 L CA -0.540 54.324 54.840 0.039 0.000 0.859 14 L CB 0.222 42.346 42.059 0.108 0.000 1.223 14 L HN 0.213 nan 8.230 nan 0.000 0.446 15 L N 3.093 124.276 121.223 -0.066 0.000 2.749 15 L HA 0.292 4.631 4.340 -0.002 0.000 0.242 15 L C 0.496 177.441 176.870 0.124 0.000 1.103 15 L CA 0.057 54.895 54.840 -0.004 0.000 0.906 15 L CB 0.395 42.367 42.059 -0.145 0.000 1.228 15 L HN 0.678 nan 8.230 nan 0.000 0.517 16 S N -1.366 114.264 115.700 -0.116 0.000 2.587 16 S HA 0.136 4.605 4.470 -0.002 0.000 0.269 16 S C -0.071 174.334 174.600 -0.326 0.000 1.154 16 S CA -0.448 57.721 58.200 -0.051 0.000 0.824 16 S CB 0.920 64.135 63.200 0.026 0.000 1.118 16 S HN 0.167 nan 8.310 nan 0.000 0.462 17 N N 0.798 119.313 118.700 -0.309 0.000 2.609 17 N HA -0.019 4.719 4.740 -0.002 0.000 0.190 17 N C 0.839 176.022 175.510 -0.546 0.000 1.157 17 N CA 0.438 52.932 53.050 -0.926 0.000 0.918 17 N CB -0.517 37.551 38.487 -0.699 0.000 0.978 17 N HN 0.651 nan 8.380 nan 0.000 0.448 18 R N -0.583 119.790 120.500 -0.212 0.000 2.362 18 R HA 0.285 4.623 4.340 -0.002 0.000 0.227 18 R C -0.138 176.158 176.300 -0.008 0.000 0.905 18 R CA -0.185 55.877 56.100 -0.064 0.000 1.067 18 R CB 0.389 30.670 30.300 -0.032 0.000 1.078 18 R HN 0.011 nan 8.270 nan 0.000 0.516 19 S N 0.652 116.341 115.700 -0.018 0.000 2.572 19 S HA 0.084 4.553 4.470 -0.002 0.000 0.279 19 S C 1.543 176.197 174.600 0.089 0.000 1.341 19 S CA -0.287 57.926 58.200 0.022 0.000 1.043 19 S CB 0.681 63.878 63.200 -0.004 0.000 0.887 19 S HN 0.166 nan 8.310 nan 0.000 0.516 20 I N 2.065 122.673 120.570 0.063 0.000 2.286 20 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 20 I C 2.475 178.640 176.117 0.080 0.000 1.115 20 I CA 1.346 62.690 61.300 0.073 0.000 1.392 20 I CB -0.466 37.563 38.000 0.049 0.000 1.065 20 I HN 0.782 nan 8.210 nan 0.000 0.418 21 A N 0.050 122.910 122.820 0.067 0.000 1.933 21 A HA -0.288 4.030 4.320 -0.002 0.000 0.218 21 A C 2.259 179.896 177.584 0.088 0.000 1.175 21 A CA 1.494 53.570 52.037 0.066 0.000 0.628 21 A CB -0.976 18.063 19.000 0.065 0.000 0.814 21 A HN 0.535 nan 8.150 nan 0.000 0.444 22 Y N 0.750 121.043 120.300 -0.011 0.000 2.145 22 Y HA -0.089 4.459 4.550 -0.003 0.000 0.286 22 Y C 2.463 178.402 175.900 0.066 0.000 1.145 22 Y CA 1.586 59.701 58.100 0.025 0.000 1.148 22 Y CB -0.725 37.736 38.460 0.000 0.000 0.981 22 Y HN 0.243 nan 8.280 nan 0.000 0.507 23 G N 0.405 109.313 108.800 0.180 0.000 2.440 23 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 23 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 23 G C 1.687 176.585 174.900 -0.002 0.000 1.154 23 G CA 1.445 46.600 45.100 0.092 0.000 0.767 23 G HN 0.508 nan 8.290 nan 0.000 0.552 24 I N 1.261 121.828 120.570 -0.005 0.000 2.252 24 I HA -0.100 4.068 4.170 -0.002 0.000 0.245 24 I C 3.302 179.348 176.117 -0.119 0.000 1.102 24 I CA 0.805 62.089 61.300 -0.027 0.000 1.385 24 I CB -0.269 37.731 38.000 -0.000 0.000 1.064 24 I HN 0.234 nan 8.210 nan 0.000 0.414 25 A N 1.041 123.732 122.820 -0.214 0.000 1.892 25 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 25 A C 2.344 179.599 177.584 -0.548 0.000 1.188 25 A CA 1.841 53.591 52.037 -0.478 0.000 0.631 25 A CB -0.540 18.034 19.000 -0.711 0.000 0.822 25 A HN 0.316 nan 8.150 nan 0.000 0.447 26 K N -0.660 119.516 120.400 -0.373 0.000 2.063 26 K HA -0.117 4.201 4.320 -0.002 0.000 0.208 26 K C 2.327 178.899 176.600 -0.048 0.000 1.048 26 K CA 1.240 57.485 56.287 -0.069 0.000 0.928 26 K CB -0.323 32.158 32.500 -0.031 0.000 0.713 26 K HN 0.474 nan 8.250 nan 0.000 0.442 27 A N 0.805 123.587 122.820 -0.065 0.000 1.929 27 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 27 A C 2.432 179.952 177.584 -0.105 0.000 1.176 27 A CA 1.267 53.278 52.037 -0.043 0.000 0.628 27 A CB -0.784 18.223 19.000 0.012 0.000 0.816 27 A HN 0.386 nan 8.150 nan 0.000 0.444 28 C N -0.817 118.412 119.300 -0.117 0.000 2.453 28 C HA -0.026 4.432 4.460 -0.002 0.000 0.277 28 C C 2.687 177.599 174.990 -0.130 0.000 1.262 28 C CA 1.443 60.379 59.018 -0.137 0.000 1.718 28 C CB -0.794 26.872 27.740 -0.123 0.000 2.031 28 C HN 0.697 nan 8.230 nan 0.000 0.480 29 K N 1.474 121.818 120.400 -0.094 0.000 2.032 29 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 29 K C 2.264 178.851 176.600 -0.021 0.000 1.048 29 K CA 1.531 57.814 56.287 -0.007 0.000 0.927 29 K CB -0.514 32.067 32.500 0.134 0.000 0.712 29 K HN 0.408 nan 8.250 nan 0.000 0.441 30 R N 0.266 120.744 120.500 -0.037 0.000 2.103 30 R HA -0.133 4.205 4.340 -0.002 0.000 0.242 30 R C 0.822 177.044 176.300 -0.130 0.000 1.142 30 R CA 1.763 57.830 56.100 -0.056 0.000 0.960 30 R CB -0.069 30.203 30.300 -0.048 0.000 0.858 30 R HN 0.185 nan 8.270 nan 0.000 0.439 31 E N -1.008 119.048 120.200 -0.240 0.000 2.437 31 E HA 0.089 4.437 4.350 -0.002 0.000 0.189 31 E C 0.669 177.124 176.600 -0.242 0.000 1.054 31 E CA 0.682 56.848 56.400 -0.389 0.000 0.874 31 E CB 0.966 30.139 29.700 -0.878 0.000 1.011 31 E HN 0.636 nan 8.360 nan 0.000 0.474 32 G N 0.773 109.491 108.800 -0.136 0.000 2.144 32 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.218 32 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.218 32 G C 0.483 175.342 174.900 -0.068 0.000 0.988 32 G CA 0.030 45.083 45.100 -0.079 0.000 0.659 32 G HN 0.484 nan 8.290 nan 0.000 0.522 33 A N -0.128 122.644 122.820 -0.080 0.000 2.332 33 A HA 0.688 5.006 4.320 -0.002 0.000 0.258 33 A C 0.346 177.909 177.584 -0.035 0.000 1.087 33 A CA -0.013 51.978 52.037 -0.077 0.000 0.802 33 A CB 0.432 19.377 19.000 -0.091 0.000 1.042 33 A HN 0.471 nan 8.150 nan 0.000 0.489 34 E N 0.715 120.887 120.200 -0.047 0.000 2.197 34 E HA 0.517 4.865 4.350 -0.002 0.000 0.281 34 E C -1.088 175.589 176.600 0.128 0.000 0.995 34 E CA -0.228 56.204 56.400 0.053 0.000 0.808 34 E CB 1.337 31.060 29.700 0.038 0.000 1.093 34 E HN 0.519 nan 8.360 nan 0.000 0.394 35 L N 1.594 122.939 121.223 0.203 0.000 2.330 35 L HA 0.816 5.154 4.340 -0.002 0.000 0.271 35 L C -0.210 176.727 176.870 0.111 0.000 1.013 35 L CA -0.971 53.907 54.840 0.063 0.000 0.816 35 L CB 1.679 43.617 42.059 -0.203 0.000 1.287 35 L HN 0.569 nan 8.230 nan 0.000 0.435 36 A N 1.571 124.299 122.820 -0.153 0.000 2.469 36 A HA 0.923 5.242 4.320 -0.002 0.000 0.299 36 A C -1.503 175.784 177.584 -0.494 0.000 1.098 36 A CA -0.385 51.529 52.037 -0.206 0.000 0.737 36 A CB 1.454 20.289 19.000 -0.274 0.000 1.312 36 A HN 0.498 nan 8.150 nan 0.000 0.414 37 F N -0.089 119.959 119.950 0.164 0.000 2.588 37 F HA 0.598 5.123 4.527 -0.003 0.000 0.310 37 F C 0.734 176.677 175.800 0.239 0.000 1.082 37 F CA -0.343 57.765 58.000 0.179 0.000 0.929 37 F CB 2.676 41.787 39.000 0.184 0.000 1.254 37 F HN 0.656 nan 8.300 nan 0.000 0.455 38 T N -0.692 114.080 114.554 0.364 0.000 2.943 38 T HA 0.757 5.106 4.350 -0.002 0.000 0.284 38 T C -1.076 173.837 174.700 0.356 0.000 1.015 38 T CA -0.557 61.705 62.100 0.271 0.000 1.042 38 T CB 1.635 70.560 68.868 0.095 0.000 1.055 38 T HN 0.632 nan 8.240 nan 0.000 0.500 39 Y N -1.277 119.133 120.300 0.183 0.000 2.615 39 Y HA 0.740 5.289 4.550 -0.002 0.000 0.341 39 Y C -1.622 174.341 175.900 0.104 0.000 1.089 39 Y CA -1.745 56.470 58.100 0.191 0.000 1.049 39 Y CB 1.042 39.715 38.460 0.355 0.000 1.296 39 Y HN 0.481 nan 8.280 nan 0.000 0.470 40 V N 2.423 122.421 119.914 0.141 0.000 2.357 40 V HA 0.794 4.913 4.120 -0.002 0.000 0.284 40 V C 0.345 176.536 176.094 0.162 0.000 1.018 40 V CA -0.108 62.208 62.300 0.026 0.000 0.841 40 V CB 0.365 32.155 31.823 -0.055 0.000 0.991 40 V HN 1.434 nan 8.190 nan 0.000 0.437 41 G N 3.602 112.491 108.800 0.149 0.000 2.879 41 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.686 41 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.686 41 G C 0.381 175.485 174.900 0.339 0.000 1.115 41 G CA 0.053 45.267 45.100 0.190 0.000 0.770 41 G HN 0.832 nan 8.290 nan 0.000 0.601 42 D N 1.702 122.248 120.400 0.244 0.000 2.170 42 D HA -0.292 4.346 4.640 -0.002 0.000 0.193 42 D C 2.676 179.056 176.300 0.133 0.000 1.004 42 D CA 2.942 57.062 54.000 0.200 0.000 0.860 42 D CB -0.009 40.858 40.800 0.111 0.000 0.931 42 D HN 1.132 nan 8.370 nan 0.000 0.448 43 R N -0.088 120.492 120.500 0.134 0.000 2.211 43 R HA -0.179 4.159 4.340 -0.002 0.000 0.240 43 R C 2.000 178.387 176.300 0.146 0.000 1.144 43 R CA 1.720 57.887 56.100 0.112 0.000 0.992 43 R CB -1.616 28.754 30.300 0.117 0.000 0.869 43 R HN 0.492 nan 8.270 nan 0.000 0.462 44 F N -0.513 119.443 119.950 0.010 0.000 2.688 44 F HA 0.290 4.816 4.527 -0.002 0.000 0.310 44 F C 1.984 177.639 175.800 -0.242 0.000 1.098 44 F CA -0.311 57.669 58.000 -0.032 0.000 1.228 44 F CB 0.613 39.661 39.000 0.080 0.000 1.042 44 F HN 0.124 nan 8.300 nan 0.000 0.557 45 K N 0.379 120.534 120.400 -0.407 0.000 2.097 45 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 45 K C 1.142 177.401 176.600 -0.568 0.000 1.049 45 K CA 2.089 57.893 56.287 -0.805 0.000 0.933 45 K CB -0.062 32.114 32.500 -0.541 0.000 0.717 45 K HN 0.216 nan 8.250 nan 0.000 0.442 46 D N 0.040 120.183 120.400 -0.428 0.000 2.103 46 D HA -0.133 4.505 4.640 -0.002 0.000 0.199 46 D C 2.373 178.402 176.300 -0.451 0.000 0.978 46 D CA 1.734 55.516 54.000 -0.363 0.000 0.829 46 D CB -0.352 40.283 40.800 -0.276 0.000 0.981 46 D HN 0.303 nan 8.370 nan 0.000 0.464 47 R N 0.721 120.842 120.500 -0.632 0.000 2.096 47 R HA -0.080 4.259 4.340 -0.002 0.000 0.235 47 R C 2.169 178.125 176.300 -0.573 0.000 1.127 47 R CA 1.288 56.950 56.100 -0.731 0.000 0.968 47 R CB -1.424 28.238 30.300 -1.065 0.000 0.861 47 R HN 0.228 nan 8.270 nan 0.000 0.440 48 I N 0.415 120.652 120.570 -0.554 0.000 2.500 48 I HA -0.078 4.090 4.170 -0.002 0.000 0.252 48 I C 2.107 178.128 176.117 -0.159 0.000 1.142 48 I CA 1.797 63.023 61.300 -0.123 0.000 1.451 48 I CB -0.180 37.849 38.000 0.047 0.000 1.093 48 I HN 0.350 nan 8.210 nan 0.000 0.430 49 T N 0.471 114.869 114.554 -0.261 0.000 2.759 49 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 49 T C 1.763 176.344 174.700 -0.199 0.000 1.042 49 T CA 1.670 63.645 62.100 -0.209 0.000 1.140 49 T CB -0.227 68.505 68.868 -0.227 0.000 0.864 49 T HN 0.453 nan 8.240 nan 0.000 0.455 50 E N 0.149 120.187 120.200 -0.271 0.000 2.031 50 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 50 E C 1.985 178.410 176.600 -0.292 0.000 0.994 50 E CA 1.077 57.289 56.400 -0.313 0.000 0.800 50 E CB -0.270 29.161 29.700 -0.448 0.000 0.752 50 E HN 0.415 nan 8.360 nan 0.000 0.447 51 F N 1.064 120.885 119.950 -0.215 0.000 2.091 51 F HA -0.238 4.287 4.527 -0.002 0.000 0.299 51 F C 2.491 178.128 175.800 -0.271 0.000 1.103 51 F CA 1.254 59.137 58.000 -0.195 0.000 1.228 51 F CB -0.965 37.964 39.000 -0.118 0.000 0.984 51 F HN 0.017 nan 8.300 nan 0.000 0.477 52 A N 0.022 122.735 122.820 -0.180 0.000 1.892 52 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 52 A C 2.454 180.068 177.584 0.050 0.000 1.188 52 A CA 2.293 54.239 52.037 -0.153 0.000 0.631 52 A CB -1.447 17.531 19.000 -0.036 0.000 0.822 52 A HN 0.347 nan 8.150 nan 0.000 0.447 53 A N -0.438 122.353 122.820 -0.048 0.000 1.908 53 A HA -0.216 4.102 4.320 -0.002 0.000 0.218 53 A C 2.009 179.541 177.584 -0.088 0.000 1.181 53 A CA 1.929 53.934 52.037 -0.053 0.000 0.627 53 A CB -0.640 18.301 19.000 -0.099 0.000 0.818 53 A HN 0.725 nan 8.150 nan 0.000 0.445 54 E N -1.235 118.845 120.200 -0.200 0.000 2.171 54 E HA -0.208 4.141 4.350 -0.002 0.000 0.197 54 E C 0.374 176.711 176.600 -0.438 0.000 0.997 54 E CA 1.273 57.451 56.400 -0.371 0.000 0.810 54 E CB -0.180 29.212 29.700 -0.514 0.000 0.738 54 E HN 0.622 nan 8.360 nan 0.000 0.467 55 F N -0.397 119.598 119.950 0.074 0.000 2.730 55 F HA 0.372 4.897 4.527 -0.003 0.000 0.295 55 F C 1.215 177.094 175.800 0.133 0.000 1.143 55 F CA 0.245 58.319 58.000 0.123 0.000 1.367 55 F CB 0.899 40.044 39.000 0.241 0.000 0.970 55 F HN 0.108 nan 8.300 nan 0.000 0.514 56 G N 0.735 109.648 108.800 0.188 0.000 2.179 56 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.257 56 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.257 56 G C 0.203 175.207 174.900 0.173 0.000 1.010 56 G CA 0.490 45.678 45.100 0.146 0.000 0.736 56 G HN 0.528 nan 8.290 nan 0.000 0.513 57 S N -1.235 114.592 115.700 0.212 0.000 2.526 57 S HA 0.671 5.140 4.470 -0.002 0.000 0.293 57 S C 0.427 175.099 174.600 0.120 0.000 1.092 57 S CA -0.279 58.052 58.200 0.219 0.000 0.980 57 S CB 1.638 65.073 63.200 0.392 0.000 1.048 57 S HN 0.268 nan 8.310 nan 0.000 0.483 58 E N 2.774 122.999 120.200 0.042 0.000 2.624 58 E HA 0.290 4.639 4.350 -0.002 0.000 0.210 58 E C -0.817 175.682 176.600 -0.168 0.000 0.997 58 E CA 0.017 56.385 56.400 -0.053 0.000 0.999 58 E CB 0.552 30.212 29.700 -0.068 0.000 1.040 58 E HN 0.491 nan 8.360 nan 0.000 0.469 59 L N 2.493 123.629 121.223 -0.146 0.000 2.287 59 L HA 0.328 4.667 4.340 -0.002 0.000 0.280 59 L C -0.412 176.240 176.870 -0.363 0.000 1.055 59 L CA -0.832 53.771 54.840 -0.395 0.000 0.863 59 L CB 0.746 42.622 42.059 -0.305 0.000 1.245 59 L HN -0.070 nan 8.230 nan 0.000 0.432 60 V N 0.183 119.707 119.914 -0.651 0.000 2.735 60 V HA 0.707 4.825 4.120 -0.002 0.000 0.310 60 V C -0.964 174.756 176.094 -0.624 0.000 1.061 60 V CA -0.613 61.496 62.300 -0.317 0.000 0.913 60 V CB 2.038 33.858 31.823 -0.004 0.000 1.005 60 V HN 0.395 nan 8.190 nan 0.000 0.428 61 F N 3.958 124.034 119.950 0.210 0.000 2.591 61 F HA 0.750 5.276 4.527 -0.002 0.000 0.309 61 F C -2.604 172.978 175.800 -0.363 0.000 1.098 61 F CA -2.242 55.762 58.000 0.008 0.000 0.937 61 F CB 2.677 41.608 39.000 -0.115 0.000 1.250 61 F HN 0.385 nan 8.300 nan 0.000 0.447 62 P HA 0.182 nan 4.420 nan 0.000 0.276 62 P C -0.827 176.266 177.300 -0.345 0.000 1.230 62 P CA -0.136 62.453 63.100 -0.851 0.000 0.776 62 P CB 1.562 32.956 31.700 -0.509 0.000 0.888 63 C N 3.979 123.105 119.300 -0.289 0.000 3.220 63 C HA 0.203 4.661 4.460 -0.002 0.000 0.352 63 C C -0.784 174.154 174.990 -0.086 0.000 1.031 63 C CA -0.559 58.375 59.018 -0.140 0.000 1.338 63 C CB -0.478 27.195 27.740 -0.111 0.000 1.763 63 C HN 0.554 nan 8.230 nan 0.000 0.548 64 D N 2.779 123.140 120.400 -0.065 0.000 2.339 64 D HA 0.194 4.833 4.640 -0.002 0.000 0.241 64 D C 1.337 177.643 176.300 0.009 0.000 1.183 64 D CA 0.021 54.001 54.000 -0.034 0.000 0.859 64 D CB 1.620 42.399 40.800 -0.035 0.000 1.067 64 D HN 0.593 nan 8.370 nan 0.000 0.484 65 V N 2.610 122.545 119.914 0.035 0.000 3.141 65 V HA 0.024 4.142 4.120 -0.002 0.000 0.265 65 V C 1.936 178.102 176.094 0.121 0.000 1.126 65 V CA 1.189 63.544 62.300 0.093 0.000 1.141 65 V CB -0.828 31.072 31.823 0.129 0.000 0.743 65 V HN 0.492 nan 8.190 nan 0.000 0.492 66 A N 0.303 123.169 122.820 0.076 0.000 2.178 66 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 66 A C 1.143 178.765 177.584 0.063 0.000 1.157 66 A CA 1.517 53.595 52.037 0.069 0.000 0.689 66 A CB -0.467 18.550 19.000 0.029 0.000 0.787 66 A HN 0.653 nan 8.150 nan 0.000 0.465 67 D N -0.981 119.456 120.400 0.063 0.000 2.471 67 D HA 0.300 4.938 4.640 -0.002 0.000 0.245 67 D C -0.224 176.117 176.300 0.067 0.000 1.116 67 D CA -0.584 53.445 54.000 0.049 0.000 0.853 67 D CB 0.940 41.756 40.800 0.026 0.000 1.123 67 D HN -0.021 nan 8.370 nan 0.000 0.540 68 D N 2.729 123.173 120.400 0.073 0.000 2.116 68 D HA -0.176 4.463 4.640 -0.002 0.000 0.193 68 D C 1.836 178.174 176.300 0.063 0.000 0.998 68 D CA 1.572 55.623 54.000 0.084 0.000 0.836 68 D CB -0.108 40.736 40.800 0.073 0.000 0.951 68 D HN 0.548 nan 8.370 nan 0.000 0.449 69 A N 0.816 123.662 122.820 0.043 0.000 1.883 69 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 69 A C 2.144 179.744 177.584 0.028 0.000 1.186 69 A CA 1.752 53.809 52.037 0.033 0.000 0.624 69 A CB -0.731 18.283 19.000 0.023 0.000 0.822 69 A HN 0.250 nan 8.150 nan 0.000 0.444 70 Q N -0.743 119.069 119.800 0.021 0.000 2.124 70 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 70 Q C 2.056 178.056 176.000 -0.001 0.000 0.977 70 Q CA 1.469 57.272 55.803 -0.001 0.000 0.850 70 Q CB -0.313 28.416 28.738 -0.015 0.000 0.901 70 Q HN 0.768 nan 8.270 nan 0.000 0.429 71 I N 0.954 121.551 120.570 0.044 0.000 2.179 71 I HA -0.277 3.891 4.170 -0.002 0.000 0.242 71 I C 1.515 177.719 176.117 0.145 0.000 1.088 71 I CA 1.080 62.438 61.300 0.096 0.000 1.357 71 I CB -0.221 37.860 38.000 0.135 0.000 1.051 71 I HN 0.135 nan 8.210 nan 0.000 0.409 72 D N 1.080 121.546 120.400 0.110 0.000 2.144 72 D HA -0.114 4.525 4.640 -0.002 0.000 0.200 72 D C 2.237 178.582 176.300 0.075 0.000 0.978 72 D CA 1.452 55.520 54.000 0.113 0.000 0.833 72 D CB -0.225 40.617 40.800 0.070 0.000 0.961 72 D HN 0.328 nan 8.370 nan 0.000 0.470 73 A N 0.699 123.532 122.820 0.023 0.000 2.015 73 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 73 A C 2.099 179.628 177.584 -0.092 0.000 1.163 73 A CA 0.793 52.822 52.037 -0.013 0.000 0.646 73 A CB -0.582 18.414 19.000 -0.006 0.000 0.806 73 A HN 0.247 nan 8.150 nan 0.000 0.448 74 L N -1.433 119.678 121.223 -0.187 0.000 2.046 74 L HA -0.080 4.258 4.340 -0.002 0.000 0.208 74 L C 2.012 178.487 176.870 -0.658 0.000 1.077 74 L CA 2.110 56.661 54.840 -0.483 0.000 0.747 74 L CB -0.700 40.965 42.059 -0.657 0.000 0.896 74 L HN 0.333 nan 8.230 nan 0.000 0.432 75 F N -0.484 119.363 119.950 -0.172 0.000 2.416 75 F HA 0.172 4.698 4.527 -0.002 0.000 0.296 75 F C 2.443 178.166 175.800 -0.128 0.000 1.099 75 F CA 0.735 58.639 58.000 -0.159 0.000 1.427 75 F CB -1.148 37.795 39.000 -0.095 0.000 1.079 75 F HN 0.156 nan 8.300 nan 0.000 0.536 76 A N -0.124 122.714 122.820 0.029 0.000 1.883 76 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 76 A C 2.409 179.967 177.584 -0.043 0.000 1.186 76 A CA 2.289 54.328 52.037 0.004 0.000 0.624 76 A CB -1.148 17.858 19.000 0.010 0.000 0.822 76 A HN 0.303 nan 8.150 nan 0.000 0.444 77 S N -0.480 115.165 115.700 -0.092 0.000 2.348 77 S HA -0.159 4.310 4.470 -0.002 0.000 0.221 77 S C 1.875 176.404 174.600 -0.118 0.000 1.033 77 S CA 1.493 59.660 58.200 -0.055 0.000 1.010 77 S CB -0.534 62.666 63.200 0.001 0.000 0.891 77 S HN 0.448 nan 8.310 nan 0.000 0.442 78 L N 2.086 123.042 121.223 -0.445 0.000 2.079 78 L HA -0.066 4.272 4.340 -0.002 0.000 0.210 78 L C 2.098 178.928 176.870 -0.066 0.000 1.081 78 L CA 1.786 56.367 54.840 -0.431 0.000 0.752 78 L CB -0.592 41.123 42.059 -0.573 0.000 0.896 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 K N -0.739 119.653 120.400 -0.014 0.000 2.209 79 K HA -0.138 4.180 4.320 -0.002 0.000 0.204 79 K C 1.940 178.547 176.600 0.012 0.000 1.048 79 K CA 1.676 57.995 56.287 0.054 0.000 0.940 79 K CB -0.543 31.985 32.500 0.047 0.000 0.729 79 K HN 0.610 nan 8.250 nan 0.000 0.451 80 T N -3.138 111.360 114.554 -0.094 0.000 3.072 80 T HA -0.049 4.299 4.350 -0.002 0.000 0.266 80 T C 1.225 175.729 174.700 -0.327 0.000 1.127 80 T CA 1.204 63.171 62.100 -0.221 0.000 1.107 80 T CB -0.369 68.325 68.868 -0.290 0.000 0.910 80 T HN 0.416 nan 8.240 nan 0.000 0.513 81 H N -1.805 117.303 119.070 0.064 0.000 2.594 81 H HA 0.356 4.910 4.556 -0.002 0.000 0.274 81 H C -0.328 175.161 175.328 0.267 0.000 0.982 81 H CA -0.256 55.840 56.048 0.081 0.000 1.228 81 H CB 0.485 30.205 29.762 -0.070 0.000 1.447 81 H HN 0.264 nan 8.280 nan 0.000 0.485 82 W N 1.431 122.833 121.300 0.171 0.000 2.600 82 W HA 0.201 4.859 4.660 -0.002 0.000 0.325 82 W C 0.422 176.977 176.519 0.060 0.000 1.034 82 W CA -1.561 55.846 57.345 0.104 0.000 1.226 82 W CB 1.271 30.788 29.460 0.096 0.000 1.379 82 W HN 0.116 nan 8.180 nan 0.000 0.466 83 D N 1.607 122.156 120.400 0.249 0.000 2.178 83 D HA -0.101 4.538 4.640 -0.002 0.000 0.202 83 D C 0.488 176.858 176.300 0.115 0.000 0.974 83 D CA 1.391 55.473 54.000 0.138 0.000 0.841 83 D CB 0.611 41.460 40.800 0.082 0.000 0.953 83 D HN 0.102 nan 8.370 nan 0.000 0.478 84 S N -1.165 114.601 115.700 0.109 0.000 2.579 84 S HA 0.529 4.997 4.470 -0.002 0.000 0.272 84 S C -1.361 173.276 174.600 0.061 0.000 1.141 84 S CA -1.140 57.100 58.200 0.068 0.000 0.843 84 S CB 1.794 64.996 63.200 0.004 0.000 1.122 84 S HN 0.083 nan 8.310 nan 0.000 0.468 85 L N 1.478 122.745 121.223 0.073 0.000 2.333 85 L HA 0.631 4.969 4.340 -0.002 0.000 0.280 85 L C -0.211 176.655 176.870 -0.008 0.000 1.004 85 L CA -0.150 54.743 54.840 0.088 0.000 0.820 85 L CB 1.429 43.618 42.059 0.217 0.000 1.247 85 L HN 0.845 nan 8.230 nan 0.000 0.416 86 D N 3.235 123.593 120.400 -0.071 0.000 2.355 86 D HA 0.259 4.897 4.640 -0.002 0.000 0.206 86 D C 0.480 176.761 176.300 -0.032 0.000 1.010 86 D CA 0.699 54.657 54.000 -0.070 0.000 0.875 86 D CB 1.014 41.743 40.800 -0.117 0.000 0.966 86 D HN 0.623 nan 8.370 nan 0.000 0.512 87 G N 0.495 109.295 108.800 0.001 0.000 2.718 87 G HA2 0.510 4.469 3.960 -0.002 0.000 0.295 87 G HA3 0.510 4.469 3.960 -0.002 0.000 0.295 87 G C -2.105 172.848 174.900 0.088 0.000 1.421 87 G CA -0.535 44.585 45.100 0.032 0.000 0.902 87 G HN 0.033 nan 8.290 nan 0.000 0.501 88 L N 1.447 122.736 121.223 0.109 0.000 2.409 88 L HA 0.771 5.109 4.340 -0.002 0.000 0.272 88 L C -1.030 175.948 176.870 0.181 0.000 0.980 88 L CA -0.702 54.237 54.840 0.165 0.000 0.826 88 L CB 2.276 44.452 42.059 0.195 0.000 1.268 88 L HN 0.367 nan 8.230 nan 0.000 0.407 89 V N 4.614 124.619 119.914 0.152 0.000 2.357 89 V HA 0.354 4.473 4.120 -0.002 0.000 0.284 89 V C -0.473 175.726 176.094 0.174 0.000 1.018 89 V CA -0.554 61.826 62.300 0.134 0.000 0.841 89 V CB 1.144 33.003 31.823 0.059 0.000 0.991 89 V HN 0.741 nan 8.190 nan 0.000 0.437 90 H N 4.048 123.163 119.070 0.074 0.000 2.641 90 H HA 0.432 4.987 4.556 -0.002 0.000 0.295 90 H C -0.490 174.818 175.328 -0.034 0.000 1.070 90 H CA -0.026 56.054 56.048 0.054 0.000 1.257 90 H CB 1.500 31.311 29.762 0.082 0.000 1.393 90 H HN 0.609 nan 8.280 nan 0.000 0.464 91 S N 7.580 123.120 115.700 -0.268 0.000 2.399 91 S HA 0.288 4.756 4.470 -0.002 0.000 0.198 91 S C -0.469 174.002 174.600 -0.214 0.000 1.294 91 S CA -0.696 57.394 58.200 -0.184 0.000 1.237 91 S CB -0.792 62.372 63.200 -0.060 0.000 1.286 91 S HN 0.656 nan 8.310 nan 0.000 0.404 92 I N -1.602 118.747 120.570 -0.368 0.000 2.969 92 I HA 1.008 5.177 4.170 -0.002 0.000 0.307 92 I C -0.430 175.600 176.117 -0.144 0.000 1.149 92 I CA -1.066 60.097 61.300 -0.229 0.000 1.008 92 I CB 1.979 39.849 38.000 -0.216 0.000 1.232 92 I HN 0.358 nan 8.210 nan 0.000 0.435 93 G N 3.704 112.492 108.800 -0.020 0.000 1.959 93 G HA2 0.435 4.393 3.960 -0.002 0.000 0.289 93 G HA3 0.435 4.393 3.960 -0.002 0.000 0.289 93 G C -2.221 172.738 174.900 0.100 0.000 1.705 93 G CA -0.546 44.573 45.100 0.032 0.000 0.913 93 G HN 0.776 nan 8.290 nan 0.000 0.686 94 F N 2.343 122.253 119.950 -0.068 0.000 2.578 94 F HA 0.869 5.394 4.527 -0.002 0.000 0.311 94 F C -0.471 175.280 175.800 -0.083 0.000 1.094 94 F CA -0.367 57.589 58.000 -0.072 0.000 0.923 94 F CB 2.278 41.246 39.000 -0.053 0.000 1.230 94 F HN 1.000 nan 8.300 nan 0.000 0.450 95 A N 5.447 127.709 122.820 -0.929 0.000 2.475 95 A HA 0.820 5.139 4.320 -0.002 0.000 0.301 95 A C -3.011 173.818 177.584 -1.258 0.000 1.059 95 A CA -1.999 49.526 52.037 -0.852 0.000 0.710 95 A CB 1.322 20.052 19.000 -0.450 0.000 1.288 95 A HN 0.491 nan 8.150 nan 0.000 0.408 96 P HA 0.214 nan 4.420 nan 0.000 0.264 96 P C 1.518 178.639 177.300 -0.297 0.000 1.179 96 P CA 0.821 63.670 63.100 -0.417 0.000 0.763 96 P CB 0.460 32.094 31.700 -0.109 0.000 0.806 97 R N 3.160 123.556 120.500 -0.174 0.000 2.134 97 R HA -0.276 4.063 4.340 -0.002 0.000 0.248 97 R C 2.239 178.487 176.300 -0.087 0.000 1.143 97 R CA 2.980 59.014 56.100 -0.110 0.000 0.957 97 R CB -2.383 27.893 30.300 -0.040 0.000 0.867 97 R HN 0.666 nan 8.270 nan 0.000 0.441 98 E N -0.007 120.156 120.200 -0.062 0.000 2.153 98 E HA 0.209 4.557 4.350 -0.002 0.000 0.194 98 E C 2.372 178.944 176.600 -0.047 0.000 0.988 98 E CA 1.546 57.922 56.400 -0.041 0.000 0.811 98 E CB -0.710 28.973 29.700 -0.028 0.000 0.746 98 E HN 1.063 nan 8.360 nan 0.000 0.466 99 A N 0.222 122.996 122.820 -0.078 0.000 2.235 99 A HA 0.372 4.691 4.320 -0.002 0.000 0.208 99 A C 1.887 179.433 177.584 -0.063 0.000 1.172 99 A CA 1.006 53.003 52.037 -0.066 0.000 0.786 99 A CB -0.438 18.507 19.000 -0.091 0.000 0.804 99 A HN 0.997 nan 8.150 nan 0.000 0.479 100 I N -5.648 114.872 120.570 -0.084 0.000 3.597 100 I HA 0.693 4.861 4.170 -0.002 0.000 0.323 100 I C -0.027 176.083 176.117 -0.012 0.000 1.535 100 I CA -0.232 61.019 61.300 -0.081 0.000 1.028 100 I CB 0.393 38.284 38.000 -0.181 0.000 1.354 100 I HN 0.057 nan 8.210 nan 0.000 0.544 101 A N 0.464 123.290 122.820 0.010 0.000 2.587 101 A HA 0.894 5.212 4.320 -0.002 0.000 0.293 101 A C 0.399 178.010 177.584 0.045 0.000 1.087 101 A CA -0.101 51.955 52.037 0.032 0.000 0.692 101 A CB 0.829 19.836 19.000 0.012 0.000 1.291 101 A HN 1.048 nan 8.150 nan 0.000 0.407 102 G N 0.676 109.508 108.800 0.053 0.000 2.564 102 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.273 102 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.273 102 G C -0.042 174.904 174.900 0.075 0.000 1.242 102 G CA 0.812 45.943 45.100 0.052 0.000 0.951 102 G HN 1.643 nan 8.290 nan 0.000 0.564 103 D N -0.676 119.765 120.400 0.068 0.000 2.345 103 D HA 0.462 5.101 4.640 -0.002 0.000 0.247 103 D C 1.294 177.670 176.300 0.127 0.000 1.108 103 D CA 0.238 54.295 54.000 0.096 0.000 0.894 103 D CB 0.412 41.251 40.800 0.064 0.000 1.203 103 D HN 0.456 nan 8.370 nan 0.000 0.430 104 F N 3.356 123.325 119.950 0.032 0.000 2.102 104 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 104 F C 1.363 177.184 175.800 0.035 0.000 1.105 104 F CA 1.442 59.465 58.000 0.038 0.000 1.239 104 F CB -0.183 38.847 39.000 0.050 0.000 0.991 104 F HN 0.457 nan 8.300 nan 0.000 0.474 105 L N -0.224 120.892 121.223 -0.178 0.000 2.156 105 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 105 L C 2.100 178.862 176.870 -0.180 0.000 1.095 105 L CA 1.156 55.823 54.840 -0.289 0.000 0.770 105 L CB -0.875 41.117 42.059 -0.111 0.000 0.914 105 L HN 0.066 nan 8.230 nan 0.000 0.439 106 D N 0.497 120.845 120.400 -0.086 0.000 2.123 106 D HA -0.150 4.488 4.640 -0.002 0.000 0.196 106 D C 2.051 178.308 176.300 -0.072 0.000 0.992 106 D CA 1.609 55.574 54.000 -0.058 0.000 0.833 106 D CB -0.230 40.557 40.800 -0.020 0.000 0.954 106 D HN 0.329 nan 8.370 nan 0.000 0.455 107 G N -0.235 108.516 108.800 -0.082 0.000 2.813 107 G HA2 0.011 3.970 3.960 -0.002 0.000 0.209 107 G HA3 0.011 3.970 3.960 -0.002 0.000 0.209 107 G C 0.525 175.359 174.900 -0.110 0.000 1.150 107 G CA -0.295 44.761 45.100 -0.073 0.000 0.785 107 G HN 0.164 nan 8.290 nan 0.000 0.535 108 L N 2.911 124.010 121.223 -0.206 0.000 2.360 108 L HA 0.538 4.876 4.340 -0.002 0.000 0.276 108 L C 0.435 177.241 176.870 -0.107 0.000 1.121 108 L CA 0.139 54.851 54.840 -0.213 0.000 0.845 108 L CB 0.924 42.732 42.059 -0.419 0.000 1.143 108 L HN 0.109 nan 8.230 nan 0.000 0.452 109 T N 1.027 115.559 114.554 -0.035 0.000 2.864 109 T HA 0.376 4.725 4.350 -0.002 0.000 0.299 109 T C 0.846 175.565 174.700 0.031 0.000 1.166 109 T CA -0.755 61.336 62.100 -0.016 0.000 1.007 109 T CB 1.249 70.116 68.868 -0.003 0.000 1.219 109 T HN 0.642 nan 8.240 nan 0.000 0.506 110 R N 0.053 120.558 120.500 0.009 0.000 2.081 110 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 110 R C 1.991 178.360 176.300 0.115 0.000 1.131 110 R CA 1.976 58.092 56.100 0.026 0.000 0.960 110 R CB -0.269 30.020 30.300 -0.018 0.000 0.856 110 R HN 0.790 nan 8.270 nan 0.000 0.436 111 E N 0.392 120.643 120.200 0.084 0.000 2.112 111 E HA -0.106 4.242 4.350 -0.002 0.000 0.190 111 E C 1.477 178.148 176.600 0.117 0.000 0.979 111 E CA 1.290 57.747 56.400 0.095 0.000 0.814 111 E CB -0.091 29.646 29.700 0.062 0.000 0.762 111 E HN 0.278 nan 8.360 nan 0.000 0.460 112 N N -0.070 118.690 118.700 0.101 0.000 2.104 112 N HA -0.172 4.567 4.740 -0.002 0.000 0.190 112 N C 1.583 177.170 175.510 0.128 0.000 1.024 112 N CA 1.239 54.337 53.050 0.080 0.000 0.853 112 N CB -0.584 37.927 38.487 0.040 0.000 1.008 112 N HN 0.267 nan 8.380 nan 0.000 0.424 113 F N 1.802 121.785 119.950 0.055 0.000 2.134 113 F HA -0.084 4.441 4.527 -0.002 0.000 0.299 113 F C 2.566 178.475 175.800 0.181 0.000 1.097 113 F CA 1.184 59.263 58.000 0.132 0.000 1.264 113 F CB -0.004 39.025 39.000 0.048 0.000 1.001 113 F HN -0.074 nan 8.300 nan 0.000 0.479 114 R N 0.750 121.443 120.500 0.321 0.000 2.066 114 R HA -0.143 4.196 4.340 -0.002 0.000 0.232 114 R C 2.314 178.690 176.300 0.127 0.000 1.131 114 R CA 2.106 58.340 56.100 0.223 0.000 0.955 114 R CB -0.556 29.851 30.300 0.178 0.000 0.851 114 R HN 0.416 nan 8.270 nan 0.000 0.432 115 I N 0.892 121.534 120.570 0.121 0.000 2.208 115 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 115 I C 2.588 178.765 176.117 0.100 0.000 1.097 115 I CA 1.400 62.779 61.300 0.131 0.000 1.363 115 I CB -0.374 37.731 38.000 0.175 0.000 1.051 115 I HN 0.311 nan 8.210 nan 0.000 0.413 116 A N 0.025 122.849 122.820 0.008 0.000 1.902 116 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 116 A C 2.030 179.509 177.584 -0.175 0.000 1.181 116 A CA 1.802 53.767 52.037 -0.120 0.000 0.623 116 A CB -0.914 17.949 19.000 -0.228 0.000 0.818 116 A HN 0.441 nan 8.150 nan 0.000 0.443 117 H N -1.313 117.647 119.070 -0.184 0.000 2.436 117 H HA -0.001 4.553 4.556 -0.002 0.000 0.294 117 H C 1.858 177.206 175.328 0.033 0.000 1.048 117 H CA 1.361 57.327 56.048 -0.137 0.000 1.353 117 H CB -0.058 29.524 29.762 -0.300 0.000 1.414 117 H HN 0.584 nan 8.280 nan 0.000 0.536 118 D N -0.050 120.443 120.400 0.154 0.000 2.097 118 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 118 D C 1.795 178.238 176.300 0.239 0.000 0.984 118 D CA 0.995 55.106 54.000 0.186 0.000 0.826 118 D CB 0.080 40.949 40.800 0.115 0.000 0.973 118 D HN 0.138 nan 8.370 nan 0.000 0.460 119 I N 0.053 120.731 120.570 0.180 0.000 2.400 119 I HA -0.049 4.120 4.170 -0.002 0.000 0.248 119 I C 2.116 178.345 176.117 0.187 0.000 1.109 119 I CA 0.794 62.205 61.300 0.184 0.000 1.425 119 I CB -1.027 37.081 38.000 0.179 0.000 1.094 119 I HN -0.014 nan 8.210 nan 0.000 0.425 120 S N 0.631 116.405 115.700 0.124 0.000 2.478 120 S HA 0.251 4.720 4.470 -0.002 0.000 0.222 120 S C 1.873 176.557 174.600 0.141 0.000 1.008 120 S CA 0.696 58.963 58.200 0.112 0.000 0.928 120 S CB 0.418 63.614 63.200 -0.006 0.000 0.781 120 S HN 0.461 nan 8.310 nan 0.000 0.518 121 A N 0.502 123.391 122.820 0.114 0.000 2.080 121 A HA 0.317 4.635 4.320 -0.002 0.000 0.211 121 A C 1.722 179.402 177.584 0.160 0.000 1.708 121 A CA 0.179 52.289 52.037 0.121 0.000 0.825 121 A CB -1.191 17.872 19.000 0.104 0.000 1.261 121 A HN 0.355 nan 8.150 nan 0.000 0.573 122 Y N 2.620 122.979 120.300 0.098 0.000 2.151 122 Y HA -0.292 4.257 4.550 -0.002 0.000 0.284 122 Y C 2.763 178.717 175.900 0.089 0.000 1.166 122 Y CA 2.419 60.571 58.100 0.085 0.000 1.163 122 Y CB -0.407 38.101 38.460 0.080 0.000 0.974 122 Y HN 0.404 nan 8.280 nan 0.000 0.511 123 S N -0.176 115.553 115.700 0.048 0.000 2.407 123 S HA -0.301 4.167 4.470 -0.002 0.000 0.235 123 S C 1.933 176.492 174.600 -0.068 0.000 1.036 123 S CA 1.352 59.564 58.200 0.021 0.000 1.013 123 S CB -1.482 61.890 63.200 0.288 0.000 0.820 123 S HN 0.533 nan 8.310 nan 0.000 0.476 124 F N 4.533 124.234 119.950 -0.416 0.000 2.039 124 F HA 0.101 4.626 4.527 -0.002 0.000 0.294 124 F C -0.881 174.714 175.800 -0.342 0.000 1.130 124 F CA 0.768 58.398 58.000 -0.616 0.000 1.189 124 F CB -1.330 37.181 39.000 -0.815 0.000 0.983 124 F HN 0.153 nan 8.300 nan 0.000 0.471 125 P HA -0.100 nan 4.420 nan 0.000 0.220 125 P C 1.355 178.396 177.300 -0.431 0.000 1.148 125 P CA 1.971 64.797 63.100 -0.458 0.000 0.803 125 P CB -0.416 31.120 31.700 -0.272 0.000 0.782 126 A N 0.431 122.915 122.820 -0.561 0.000 1.902 126 A HA -0.144 4.174 4.320 -0.002 0.000 0.217 126 A C 2.382 179.828 177.584 -0.230 0.000 1.181 126 A CA 1.415 53.162 52.037 -0.484 0.000 0.623 126 A CB -1.594 16.954 19.000 -0.754 0.000 0.818 126 A HN 0.137 nan 8.150 nan 0.000 0.443 127 L N -0.817 120.306 121.223 -0.167 0.000 2.056 127 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 127 L C 3.101 179.824 176.870 -0.246 0.000 1.078 127 L CA 0.925 55.744 54.840 -0.034 0.000 0.749 127 L CB -0.581 41.569 42.059 0.151 0.000 0.901 127 L HN 0.428 nan 8.230 nan 0.000 0.433 128 A N 0.419 123.028 122.820 -0.351 0.000 1.873 128 A HA -0.307 4.012 4.320 -0.002 0.000 0.218 128 A C 2.410 179.786 177.584 -0.346 0.000 1.193 128 A CA 2.360 54.162 52.037 -0.392 0.000 0.629 128 A CB -0.554 18.155 19.000 -0.485 0.000 0.826 128 A HN 0.373 nan 8.150 nan 0.000 0.447 129 K N -0.512 119.714 120.400 -0.290 0.000 2.057 129 K HA -0.043 4.276 4.320 -0.002 0.000 0.206 129 K C 2.094 178.547 176.600 -0.246 0.000 1.050 129 K CA 1.258 57.411 56.287 -0.222 0.000 0.935 129 K CB -0.341 32.063 32.500 -0.159 0.000 0.715 129 K HN 0.353 nan 8.250 nan 0.000 0.439 130 A N 0.733 123.384 122.820 -0.282 0.000 2.015 130 A HA -0.008 4.310 4.320 -0.002 0.000 0.219 130 A C 2.189 179.355 177.584 -0.696 0.000 1.163 130 A CA 1.572 53.425 52.037 -0.306 0.000 0.646 130 A CB -0.520 18.429 19.000 -0.086 0.000 0.806 130 A HN 0.482 nan 8.150 nan 0.000 0.448 131 A N -0.682 121.497 122.820 -1.068 0.000 2.067 131 A HA 0.165 4.484 4.320 -0.002 0.000 0.217 131 A C 1.952 179.262 177.584 -0.457 0.000 1.156 131 A CA 1.199 52.568 52.037 -1.114 0.000 0.683 131 A CB -0.454 17.951 19.000 -0.993 0.000 0.808 131 A HN 0.587 nan 8.150 nan 0.000 0.455 132 L N 0.936 121.957 121.223 -0.336 0.000 2.013 132 L HA -0.093 4.245 4.340 -0.002 0.000 0.212 132 L C -0.843 175.944 176.870 -0.139 0.000 1.073 132 L CA 2.575 57.293 54.840 -0.203 0.000 0.753 132 L CB -1.381 40.578 42.059 -0.167 0.000 0.890 132 L HN 0.188 nan 8.230 nan 0.000 0.432 133 P HA -0.148 nan 4.420 nan 0.000 0.221 133 P C 1.413 178.684 177.300 -0.048 0.000 1.145 133 P CA 1.797 64.853 63.100 -0.072 0.000 0.795 133 P CB -0.265 31.401 31.700 -0.056 0.000 0.775 134 M N -3.929 115.639 119.600 -0.053 0.000 2.346 134 M HA 0.228 4.706 4.480 -0.002 0.000 0.280 134 M C -0.036 176.260 176.300 -0.006 0.000 1.075 134 M CA 0.083 55.382 55.300 -0.002 0.000 0.989 134 M CB -0.139 32.497 32.600 0.059 0.000 1.447 134 M HN -0.277 nan 8.290 nan 0.000 0.511 135 L N 3.139 124.332 121.223 -0.050 0.000 2.453 135 L HA 0.206 4.545 4.340 -0.002 0.000 0.272 135 L C 0.869 177.716 176.870 -0.037 0.000 1.182 135 L CA -0.417 54.395 54.840 -0.047 0.000 0.858 135 L CB 0.914 42.924 42.059 -0.080 0.000 1.120 135 L HN 0.471 nan 8.230 nan 0.000 0.474 136 S N 0.803 116.483 115.700 -0.034 0.000 2.593 136 S HA 0.052 4.521 4.470 -0.002 0.000 0.269 136 S C 0.620 175.196 174.600 -0.041 0.000 1.334 136 S CA -0.764 57.414 58.200 -0.037 0.000 1.015 136 S CB 1.105 64.278 63.200 -0.046 0.000 0.912 136 S HN 0.589 nan 8.310 nan 0.000 0.541 137 D N 0.886 121.264 120.400 -0.037 0.000 2.264 137 D HA -0.040 4.599 4.640 -0.002 0.000 0.208 137 D C 0.701 176.978 176.300 -0.039 0.000 0.966 137 D CA 1.292 55.270 54.000 -0.037 0.000 0.864 137 D CB -0.268 40.513 40.800 -0.031 0.000 0.933 137 D HN 0.857 nan 8.370 nan 0.000 0.499 138 D N -0.465 119.911 120.400 -0.040 0.000 2.525 138 D HA 0.259 4.898 4.640 -0.002 0.000 0.229 138 D C 0.333 176.606 176.300 -0.045 0.000 1.202 138 D CA -0.440 53.535 54.000 -0.042 0.000 0.828 138 D CB -0.449 40.327 40.800 -0.040 0.000 1.008 138 D HN -0.031 nan 8.370 nan 0.000 0.493 139 A N -0.100 122.693 122.820 -0.044 0.000 2.386 139 A HA 0.487 4.806 4.320 -0.002 0.000 0.246 139 A C 0.278 177.841 177.584 -0.035 0.000 1.089 139 A CA -0.384 51.629 52.037 -0.040 0.000 0.790 139 A CB 0.503 19.480 19.000 -0.039 0.000 1.042 139 A HN 0.200 nan 8.150 nan 0.000 0.497 140 S N -0.065 115.621 115.700 -0.022 0.000 2.647 140 S HA 0.594 5.063 4.470 -0.002 0.000 0.300 140 S C -0.974 173.645 174.600 0.031 0.000 1.129 140 S CA -0.627 57.567 58.200 -0.010 0.000 1.029 140 S CB 0.115 63.299 63.200 -0.027 0.000 1.007 140 S HN 0.563 nan 8.310 nan 0.000 0.484 141 L N 4.553 125.814 121.223 0.063 0.000 2.307 141 L HA 0.722 5.061 4.340 -0.002 0.000 0.284 141 L C -0.835 176.194 176.870 0.264 0.000 1.023 141 L CA -1.009 53.930 54.840 0.166 0.000 0.810 141 L CB 1.492 43.610 42.059 0.098 0.000 1.231 141 L HN 0.489 nan 8.230 nan 0.000 0.423 142 L N 2.326 123.711 121.223 0.269 0.000 2.385 142 L HA 0.708 5.047 4.340 -0.002 0.000 0.273 142 L C -0.335 176.512 176.870 -0.039 0.000 0.990 142 L CA 0.274 55.185 54.840 0.119 0.000 0.821 142 L CB 2.247 44.348 42.059 0.071 0.000 1.279 142 L HN 0.622 nan 8.230 nan 0.000 0.412 143 T N 4.194 118.561 114.554 -0.312 0.000 2.926 143 T HA 0.674 5.022 4.350 -0.002 0.000 0.289 143 T C -1.482 173.113 174.700 -0.175 0.000 1.054 143 T CA -0.636 61.197 62.100 -0.444 0.000 1.015 143 T CB 0.882 69.071 68.868 -1.131 0.000 1.167 143 T HN 0.430 nan 8.240 nan 0.000 0.526 144 L N 2.710 123.881 121.223 -0.088 0.000 2.322 144 L HA 0.662 5.001 4.340 -0.002 0.000 0.281 144 L C 0.259 177.139 176.870 0.016 0.000 1.014 144 L CA -0.320 54.509 54.840 -0.019 0.000 0.815 144 L CB 1.423 43.483 42.059 0.001 0.000 1.247 144 L HN 0.751 nan 8.230 nan 0.000 0.421 145 S N 2.542 118.272 115.700 0.050 0.000 2.900 145 S HA 0.767 5.236 4.470 -0.002 0.000 0.320 145 S C -1.802 172.923 174.600 0.208 0.000 1.130 145 S CA -0.271 57.993 58.200 0.108 0.000 0.863 145 S CB 1.858 65.092 63.200 0.058 0.000 1.295 145 S HN 0.437 nan 8.310 nan 0.000 0.596 146 Y N 0.294 120.616 120.300 0.037 0.000 2.581 146 Y HA 0.432 4.980 4.550 -0.002 0.000 0.337 146 Y C 0.115 176.000 175.900 -0.024 0.000 1.108 146 Y CA -0.882 57.209 58.100 -0.015 0.000 1.033 146 Y CB 1.117 39.510 38.460 -0.112 0.000 1.318 146 Y HN 0.534 nan 8.280 nan 0.000 0.459 147 L N 3.430 124.223 121.223 -0.716 0.000 2.261 147 L HA 0.066 4.404 4.340 -0.002 0.000 0.216 147 L C 1.847 178.464 176.870 -0.421 0.000 1.114 147 L CA 2.658 57.207 54.840 -0.485 0.000 0.777 147 L CB -0.908 40.854 42.059 -0.495 0.000 0.910 147 L HN 0.988 nan 8.230 nan 0.000 0.440 148 G N -1.395 107.034 108.800 -0.619 0.000 2.535 148 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.218 148 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.218 148 G C 1.533 176.484 174.900 0.085 0.000 1.122 148 G CA 0.592 45.567 45.100 -0.208 0.000 0.769 148 G HN 0.615 nan 8.290 nan 0.000 0.549 149 A N 0.469 123.335 122.820 0.078 0.000 2.014 149 A HA 0.111 4.429 4.320 -0.002 0.000 0.218 149 A C 2.112 179.728 177.584 0.053 0.000 1.163 149 A CA 1.609 53.711 52.037 0.108 0.000 0.652 149 A CB -0.076 18.988 19.000 0.106 0.000 0.808 149 A HN 0.450 nan 8.150 nan 0.000 0.449 150 E N -1.191 119.014 120.200 0.010 0.000 2.206 150 E HA 0.116 4.464 4.350 -0.002 0.000 0.195 150 E C 0.351 176.942 176.600 -0.016 0.000 0.935 150 E CA 0.135 56.539 56.400 0.006 0.000 0.875 150 E CB 0.315 30.020 29.700 0.008 0.000 0.841 150 E HN 0.379 nan 8.360 nan 0.000 0.477 151 R N 0.225 120.699 120.500 -0.043 0.000 2.837 151 R HA 0.610 4.949 4.340 -0.002 0.000 0.271 151 R C -1.078 175.199 176.300 -0.038 0.000 0.993 151 R CA -0.787 55.284 56.100 -0.048 0.000 0.931 151 R CB 1.824 32.081 30.300 -0.072 0.000 1.206 151 R HN -0.034 nan 8.270 nan 0.000 0.474 152 A N 2.915 125.717 122.820 -0.030 0.000 2.404 152 A HA 0.390 4.709 4.320 -0.002 0.000 0.273 152 A C -0.041 177.542 177.584 -0.001 0.000 1.144 152 A CA -0.083 51.945 52.037 -0.014 0.000 0.806 152 A CB -0.095 18.884 19.000 -0.035 0.000 1.080 152 A HN 0.571 nan 8.150 nan 0.000 0.509 153 I N 4.162 124.759 120.570 0.044 0.000 2.433 153 I HA 0.305 4.473 4.170 -0.002 0.000 0.292 153 I C -2.141 174.044 176.117 0.114 0.000 1.001 153 I CA -2.354 58.981 61.300 0.058 0.000 1.119 153 I CB 2.229 40.263 38.000 0.056 0.000 1.289 153 I HN 0.433 nan 8.210 nan 0.000 0.438 154 P HA 0.051 nan 4.420 nan 0.000 0.264 154 P C -0.089 177.299 177.300 0.147 0.000 1.183 154 P CA 0.475 63.625 63.100 0.083 0.000 0.763 154 P CB 0.236 31.956 31.700 0.033 0.000 0.807 155 N N 0.047 118.836 118.700 0.148 0.000 2.961 155 N HA -0.286 4.452 4.740 -0.002 0.000 0.223 155 N C 0.783 176.417 175.510 0.207 0.000 0.866 155 N CA 1.238 54.385 53.050 0.161 0.000 1.030 155 N CB -1.829 36.745 38.487 0.144 0.000 1.037 155 N HN 0.486 nan 8.380 nan 0.000 0.608 156 Y N 1.958 122.322 120.300 0.106 0.000 2.337 156 Y HA -0.088 4.461 4.550 -0.002 0.000 0.293 156 Y C 1.472 177.430 175.900 0.097 0.000 1.123 156 Y CA 1.869 60.036 58.100 0.112 0.000 1.201 156 Y CB 0.108 38.675 38.460 0.179 0.000 1.011 156 Y HN 0.119 nan 8.280 nan 0.000 0.545 157 N N -0.994 117.795 118.700 0.150 0.000 1.194 157 N HA -0.344 4.395 4.740 -0.002 0.000 0.131 157 N C 1.314 176.908 175.510 0.140 0.000 0.688 157 N CA 2.500 55.668 53.050 0.196 0.000 0.927 157 N CB -1.476 37.196 38.487 0.309 0.000 1.224 157 N HN 0.245 nan 8.380 nan 0.000 0.529 158 T N 0.210 114.895 114.554 0.219 0.000 2.881 158 T HA -0.120 4.229 4.350 -0.002 0.000 0.270 158 T C 1.840 176.491 174.700 -0.082 0.000 1.068 158 T CA 1.813 64.031 62.100 0.197 0.000 1.131 158 T CB -0.234 68.723 68.868 0.147 0.000 0.871 158 T HN 0.348 nan 8.240 nan 0.000 0.479 159 M N 1.541 120.956 119.600 -0.309 0.000 2.213 159 M HA 0.103 4.582 4.480 -0.002 0.000 0.263 159 M C 2.238 178.346 176.300 -0.321 0.000 1.062 159 M CA 1.176 56.170 55.300 -0.510 0.000 1.105 159 M CB -0.993 31.018 32.600 -0.981 0.000 1.385 159 M HN 0.226 nan 8.290 nan 0.000 0.417 160 G N -0.084 108.634 108.800 -0.137 0.000 2.440 160 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.218 160 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.218 160 G C 1.272 176.240 174.900 0.113 0.000 1.154 160 G CA 1.088 46.332 45.100 0.240 0.000 0.767 160 G HN 0.442 nan 8.290 nan 0.000 0.552 161 L N 1.385 122.647 121.223 0.064 0.000 2.017 161 L HA 0.098 4.437 4.340 -0.002 0.000 0.208 161 L C 3.276 180.168 176.870 0.036 0.000 1.073 161 L CA 1.769 56.695 54.840 0.144 0.000 0.745 161 L CB -1.089 41.169 42.059 0.331 0.000 0.894 161 L HN 0.266 nan 8.230 nan 0.000 0.432 162 A N -0.930 121.668 122.820 -0.370 0.000 1.902 162 A HA -0.172 4.146 4.320 -0.002 0.000 0.217 162 A C 2.299 179.791 177.584 -0.154 0.000 1.181 162 A CA 1.385 53.057 52.037 -0.608 0.000 0.623 162 A CB -0.363 18.172 19.000 -0.776 0.000 0.818 162 A HN 0.224 nan 8.150 nan 0.000 0.443 163 K N 0.053 120.436 120.400 -0.029 0.000 2.097 163 K HA -0.013 4.306 4.320 -0.002 0.000 0.206 163 K C 2.206 178.857 176.600 0.086 0.000 1.049 163 K CA 1.275 57.610 56.287 0.080 0.000 0.933 163 K CB -0.876 31.751 32.500 0.212 0.000 0.717 163 K HN 0.462 nan 8.250 nan 0.000 0.442 164 A N 1.447 124.323 122.820 0.093 0.000 1.902 164 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 164 A C 2.425 180.076 177.584 0.113 0.000 1.181 164 A CA 2.153 54.251 52.037 0.102 0.000 0.623 164 A CB -0.636 18.431 19.000 0.110 0.000 0.818 164 A HN 0.290 nan 8.150 nan 0.000 0.443 165 A N -0.558 122.336 122.820 0.124 0.000 1.902 165 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 165 A C 2.153 179.816 177.584 0.131 0.000 1.181 165 A CA 1.734 53.861 52.037 0.150 0.000 0.623 165 A CB -0.623 18.504 19.000 0.212 0.000 0.818 165 A HN 0.717 nan 8.150 nan 0.000 0.443 166 L N 0.160 121.441 121.223 0.097 0.000 2.017 166 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 166 L C 2.221 179.148 176.870 0.094 0.000 1.073 166 L CA 2.488 57.382 54.840 0.089 0.000 0.745 166 L CB -0.673 41.413 42.059 0.046 0.000 0.894 166 L HN 0.520 nan 8.230 nan 0.000 0.432 167 E N -0.295 119.951 120.200 0.076 0.000 2.085 167 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 167 E C 2.144 178.806 176.600 0.102 0.000 0.994 167 E CA 1.220 57.661 56.400 0.068 0.000 0.801 167 E CB -0.365 29.366 29.700 0.051 0.000 0.743 167 E HN 0.683 nan 8.360 nan 0.000 0.453 168 A N 1.537 124.439 122.820 0.136 0.000 1.933 168 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 168 A C 2.337 180.084 177.584 0.272 0.000 1.175 168 A CA 1.905 54.064 52.037 0.203 0.000 0.628 168 A CB -0.697 18.446 19.000 0.238 0.000 0.814 168 A HN 0.339 nan 8.150 nan 0.000 0.444 169 S N -0.312 115.524 115.700 0.226 0.000 2.419 169 S HA -0.132 4.336 4.470 -0.002 0.000 0.235 169 S C 1.739 176.467 174.600 0.214 0.000 1.019 169 S CA 1.490 59.826 58.200 0.226 0.000 0.982 169 S CB -0.858 62.454 63.200 0.187 0.000 0.789 169 S HN 0.253 nan 8.310 nan 0.000 0.490 170 V N 2.303 122.337 119.914 0.200 0.000 2.343 170 V HA -0.160 3.959 4.120 -0.002 0.000 0.247 170 V C 2.983 179.127 176.094 0.082 0.000 1.051 170 V CA 2.214 64.621 62.300 0.178 0.000 1.036 170 V CB -0.729 31.168 31.823 0.123 0.000 0.654 170 V HN 0.521 nan 8.190 nan 0.000 0.451 171 R N -1.426 119.094 120.500 0.033 0.000 2.066 171 R HA -0.129 4.210 4.340 -0.002 0.000 0.232 171 R C 2.332 178.524 176.300 -0.180 0.000 1.131 171 R CA 1.758 57.796 56.100 -0.103 0.000 0.955 171 R CB -0.491 29.696 30.300 -0.189 0.000 0.851 171 R HN 0.494 nan 8.270 nan 0.000 0.432 172 Y N 1.160 121.471 120.300 0.018 0.000 2.181 172 Y HA -0.157 4.392 4.550 -0.002 0.000 0.288 172 Y C 2.278 178.165 175.900 -0.022 0.000 1.146 172 Y CA 1.132 59.233 58.100 0.002 0.000 1.164 172 Y CB -0.394 38.072 38.460 0.009 0.000 0.982 172 Y HN -0.030 nan 8.280 nan 0.000 0.515 173 L N -0.838 120.441 121.223 0.094 0.000 2.012 173 L HA -0.286 4.052 4.340 -0.002 0.000 0.210 173 L C 2.692 179.548 176.870 -0.024 0.000 1.073 173 L CA 1.223 56.056 54.840 -0.011 0.000 0.748 173 L CB -0.884 41.121 42.059 -0.090 0.000 0.891 173 L HN 0.249 nan 8.230 nan 0.000 0.431 174 A N -0.499 122.312 122.820 -0.015 0.000 1.908 174 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 174 A C 2.317 179.879 177.584 -0.038 0.000 1.181 174 A CA 2.011 54.030 52.037 -0.029 0.000 0.627 174 A CB -0.847 18.136 19.000 -0.029 0.000 0.818 174 A HN 0.223 nan 8.150 nan 0.000 0.445 175 V N -0.757 119.131 119.914 -0.043 0.000 2.358 175 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 175 V C 2.786 178.871 176.094 -0.015 0.000 1.047 175 V CA 2.230 64.508 62.300 -0.036 0.000 1.035 175 V CB -0.683 31.111 31.823 -0.049 0.000 0.658 175 V HN 0.651 nan 8.190 nan 0.000 0.452 176 S N -0.559 115.140 115.700 -0.001 0.000 2.368 176 S HA -0.086 4.382 4.470 -0.002 0.000 0.225 176 S C 1.713 176.294 174.600 -0.032 0.000 1.030 176 S CA 1.617 59.813 58.200 -0.008 0.000 0.999 176 S CB -0.175 63.023 63.200 -0.003 0.000 0.844 176 S HN 0.529 nan 8.310 nan 0.000 0.459 177 L N 0.168 121.364 121.223 -0.045 0.000 2.590 177 L HA 0.314 4.653 4.340 -0.002 0.000 0.227 177 L C 2.470 179.312 176.870 -0.047 0.000 1.099 177 L CA 0.430 55.236 54.840 -0.057 0.000 0.872 177 L CB -0.360 41.651 42.059 -0.080 0.000 1.088 177 L HN 0.383 nan 8.230 nan 0.000 0.479 178 G N 0.183 108.959 108.800 -0.039 0.000 2.422 178 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 178 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 178 G C 1.753 176.634 174.900 -0.032 0.000 1.140 178 G CA 0.823 45.902 45.100 -0.035 0.000 0.775 178 G HN 0.405 nan 8.290 nan 0.000 0.545 179 A N 0.796 123.599 122.820 -0.029 0.000 1.933 179 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 179 A C 2.178 179.746 177.584 -0.027 0.000 1.175 179 A CA 2.038 54.060 52.037 -0.025 0.000 0.628 179 A CB -0.386 18.601 19.000 -0.021 0.000 0.814 179 A HN 0.410 nan 8.150 nan 0.000 0.444 180 K N -1.333 119.048 120.400 -0.032 0.000 2.147 180 K HA -0.027 4.291 4.320 -0.002 0.000 0.205 180 K C 1.173 177.753 176.600 -0.034 0.000 1.049 180 K CA 1.525 57.792 56.287 -0.034 0.000 0.936 180 K CB -0.266 32.209 32.500 -0.041 0.000 0.722 180 K HN 0.744 nan 8.250 nan 0.000 0.446 181 G N -0.467 108.312 108.800 -0.035 0.000 2.227 181 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.168 181 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.168 181 G C -0.230 174.646 174.900 -0.040 0.000 1.006 181 G CA -0.034 45.044 45.100 -0.035 0.000 0.684 181 G HN 0.139 nan 8.290 nan 0.000 0.489 182 V N 1.921 121.808 119.914 -0.044 0.000 2.614 182 V HA 0.491 4.609 4.120 -0.002 0.000 0.291 182 V C 0.956 177.025 176.094 -0.042 0.000 1.049 182 V CA -0.103 62.169 62.300 -0.047 0.000 1.038 182 V CB 1.128 32.916 31.823 -0.059 0.000 0.980 182 V HN 0.364 nan 8.190 nan 0.000 0.481 183 R N 2.837 123.315 120.500 -0.038 0.000 2.540 183 R HA 0.785 5.123 4.340 -0.002 0.000 0.287 183 R C -1.439 174.857 176.300 -0.006 0.000 0.980 183 R CA -0.686 55.397 56.100 -0.029 0.000 0.966 183 R CB 2.042 32.317 30.300 -0.042 0.000 1.106 183 R HN 0.518 nan 8.270 nan 0.000 0.480 184 V N 3.098 123.020 119.914 0.014 0.000 2.569 184 V HA 0.394 4.513 4.120 -0.002 0.000 0.301 184 V C -0.661 175.483 176.094 0.085 0.000 1.044 184 V CA -0.920 61.425 62.300 0.075 0.000 0.874 184 V CB 1.683 33.544 31.823 0.064 0.000 1.002 184 V HN 0.804 nan 8.190 nan 0.000 0.424 185 N N 2.086 120.849 118.700 0.104 0.000 2.571 185 N HA 0.868 5.607 4.740 -0.002 0.000 0.273 185 N C -0.829 174.695 175.510 0.024 0.000 1.340 185 N CA -0.472 52.608 53.050 0.051 0.000 0.789 185 N CB 2.831 41.332 38.487 0.023 0.000 1.514 185 N HN 0.776 nan 8.380 nan 0.000 0.499 186 A N 0.571 123.381 122.820 -0.016 0.000 2.401 186 A HA 0.748 5.067 4.320 -0.002 0.000 0.310 186 A C -0.842 176.718 177.584 -0.039 0.000 1.075 186 A CA -0.547 51.456 52.037 -0.057 0.000 0.746 186 A CB 0.957 19.913 19.000 -0.073 0.000 1.277 186 A HN 0.580 nan 8.150 nan 0.000 0.425 187 I N 1.240 121.795 120.570 -0.026 0.000 2.377 187 I HA 0.319 4.487 4.170 -0.002 0.000 0.293 187 I C 0.476 176.589 176.117 -0.007 0.000 0.987 187 I CA -0.251 61.044 61.300 -0.008 0.000 1.185 187 I CB 2.062 40.083 38.000 0.034 0.000 1.341 187 I HN 0.549 nan 8.210 nan 0.000 0.455 188 S N 6.044 121.721 115.700 -0.038 0.000 2.415 188 S HA 0.646 5.115 4.470 -0.002 0.000 0.313 188 S C -0.130 174.541 174.600 0.118 0.000 1.067 188 S CA -0.601 57.613 58.200 0.022 0.000 1.099 188 S CB 0.200 63.354 63.200 -0.078 0.000 0.991 188 S HN 0.633 nan 8.310 nan 0.000 0.491 189 A N 4.142 127.058 122.820 0.160 0.000 2.304 189 A HA 0.762 5.081 4.320 -0.002 0.000 0.301 189 A C 0.836 178.569 177.584 0.248 0.000 1.132 189 A CA -0.314 51.825 52.037 0.169 0.000 0.819 189 A CB 0.405 19.483 19.000 0.130 0.000 1.094 189 A HN 0.918 nan 8.150 nan 0.000 0.492 190 G N 1.033 109.950 108.800 0.195 0.000 2.634 190 G HA2 0.508 4.467 3.960 -0.002 0.000 0.255 190 G HA3 0.508 4.467 3.960 -0.002 0.000 0.255 190 G C -2.474 172.536 174.900 0.183 0.000 1.205 190 G CA -1.112 44.106 45.100 0.197 0.000 0.884 190 G HN 0.587 nan 8.290 nan 0.000 0.549 191 P HA 0.237 nan 4.420 nan 0.000 0.271 191 P C -0.599 176.758 177.300 0.093 0.000 1.218 191 P CA 0.058 63.222 63.100 0.106 0.000 0.780 191 P CB 1.062 32.686 31.700 -0.127 0.000 0.901 192 I N 0.642 121.309 120.570 0.162 0.000 2.441 192 I HA 0.410 4.578 4.170 -0.002 0.000 0.295 192 I C 1.184 177.385 176.117 0.140 0.000 0.994 192 I CA -0.687 60.683 61.300 0.117 0.000 1.144 192 I CB 1.456 39.513 38.000 0.095 0.000 1.314 192 I HN 0.272 nan 8.210 nan 0.000 0.445 203 F N 3.120 123.073 119.950 0.005 0.000 2.335 203 F HA 0.370 4.896 4.527 -0.002 0.000 0.296 203 F C 2.291 178.092 175.800 0.002 0.000 1.091 203 F CA 1.623 59.623 58.000 0.001 0.000 1.399 203 F CB -0.547 38.449 39.000 -0.007 0.000 1.067 203 F HN 0.391 nan 8.300 nan 0.000 0.520 204 G N 0.223 109.094 108.800 0.118 0.000 2.503 204 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.221 204 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.221 204 G C 1.817 176.704 174.900 -0.023 0.000 1.131 204 G CA 1.048 46.168 45.100 0.034 0.000 0.756 204 G HN 0.306 nan 8.290 nan 0.000 0.572 205 K N -0.282 120.109 120.400 -0.016 0.000 2.057 205 K HA 0.065 4.384 4.320 -0.002 0.000 0.206 205 K C 2.428 178.993 176.600 -0.059 0.000 1.050 205 K CA 0.733 57.010 56.287 -0.016 0.000 0.935 205 K CB -0.145 32.350 32.500 -0.009 0.000 0.715 205 K HN 0.212 nan 8.250 nan 0.000 0.439 206 I N 1.413 121.878 120.570 -0.174 0.000 2.142 206 I HA -0.255 3.914 4.170 -0.002 0.000 0.240 206 I C 2.306 178.257 176.117 -0.278 0.000 1.078 206 I CA 1.504 62.638 61.300 -0.277 0.000 1.343 206 I CB -0.868 36.819 38.000 -0.522 0.000 1.046 206 I HN 0.170 nan 8.210 nan 0.000 0.405 207 L N 0.313 121.333 121.223 -0.338 0.000 2.046 207 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 207 L C 2.248 179.041 176.870 -0.129 0.000 1.077 207 L CA 1.300 55.997 54.840 -0.237 0.000 0.747 207 L CB -0.675 41.285 42.059 -0.165 0.000 0.896 207 L HN 0.207 nan 8.230 nan 0.000 0.432 208 D N -0.361 119.997 120.400 -0.069 0.000 2.117 208 D HA -0.212 4.426 4.640 -0.002 0.000 0.197 208 D C 1.939 178.234 176.300 -0.008 0.000 0.987 208 D CA 1.231 55.216 54.000 -0.025 0.000 0.829 208 D CB -0.207 40.599 40.800 0.010 0.000 0.961 208 D HN 0.188 nan 8.370 nan 0.000 0.460 209 F N 1.199 121.069 119.950 -0.134 0.000 2.102 209 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 209 F C 2.249 177.941 175.800 -0.181 0.000 1.105 209 F CA 1.002 58.935 58.000 -0.112 0.000 1.239 209 F CB -0.220 38.722 39.000 -0.097 0.000 0.991 209 F HN -0.212 nan 8.300 nan 0.000 0.474 210 V N 0.419 120.203 119.914 -0.217 0.000 2.295 210 V HA -0.331 3.787 4.120 -0.002 0.000 0.246 210 V C 2.370 178.319 176.094 -0.241 0.000 1.049 210 V CA 2.300 64.309 62.300 -0.486 0.000 1.024 210 V CB -0.836 30.619 31.823 -0.614 0.000 0.648 210 V HN 0.444 nan 8.190 nan 0.000 0.447 211 E N 0.248 120.348 120.200 -0.167 0.000 2.118 211 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 211 E C 2.190 178.726 176.600 -0.107 0.000 0.992 211 E CA 1.676 58.012 56.400 -0.106 0.000 0.804 211 E CB -0.051 29.604 29.700 -0.076 0.000 0.741 211 E HN 0.646 nan 8.360 nan 0.000 0.458 212 S N 0.422 116.031 115.700 -0.151 0.000 2.414 212 S HA 0.026 4.495 4.470 -0.002 0.000 0.227 212 S C 1.417 175.904 174.600 -0.189 0.000 1.022 212 S CA 0.653 58.754 58.200 -0.165 0.000 0.958 212 S CB 0.036 63.116 63.200 -0.199 0.000 0.797 212 S HN 0.330 nan 8.310 nan 0.000 0.493 213 N N 1.137 119.696 118.700 -0.236 0.000 2.273 213 N HA 0.097 4.835 4.740 -0.002 0.000 0.192 213 N C 0.168 175.700 175.510 0.037 0.000 1.132 213 N CA 0.133 53.082 53.050 -0.169 0.000 0.887 213 N CB 0.424 38.687 38.487 -0.374 0.000 1.048 213 N HN 0.381 nan 8.380 nan 0.000 0.490 214 S N 1.630 117.393 115.700 0.105 0.000 2.568 214 S HA 0.163 4.631 4.470 -0.002 0.000 0.282 214 S C -1.707 172.921 174.600 0.047 0.000 1.338 214 S CA -0.818 57.480 58.200 0.162 0.000 1.045 214 S CB 1.346 64.626 63.200 0.134 0.000 0.873 214 S HN -0.117 nan 8.310 nan 0.000 0.516 215 P HA -0.081 nan 4.420 nan 0.000 0.216 215 P C 0.978 178.278 177.300 -0.000 0.000 1.150 215 P CA 1.205 64.305 63.100 0.001 0.000 0.843 215 P CB -0.023 31.674 31.700 -0.006 0.000 0.787 216 L N -1.682 119.547 121.223 0.009 0.000 2.591 216 L HA 0.113 4.451 4.340 -0.002 0.000 0.228 216 L C 0.322 177.189 176.870 -0.004 0.000 1.133 216 L CA 0.037 54.878 54.840 0.003 0.000 0.880 216 L CB -0.510 41.554 42.059 0.008 0.000 1.033 216 L HN -0.089 nan 8.230 nan 0.000 0.450 217 K N 1.857 122.252 120.400 -0.009 0.000 3.148 217 K HA -0.199 4.120 4.320 -0.002 0.000 0.267 217 K C -0.250 176.336 176.600 -0.025 0.000 0.996 217 K CA 0.790 57.062 56.287 -0.024 0.000 0.737 217 K CB -1.618 30.866 32.500 -0.027 0.000 1.308 217 K HN 0.673 nan 8.250 nan 0.000 0.470 218 R N -1.309 119.178 120.500 -0.022 0.000 2.690 218 R HA 0.360 4.699 4.340 -0.002 0.000 0.269 218 R C -1.059 175.226 176.300 -0.025 0.000 1.037 218 R CA -1.016 55.072 56.100 -0.020 0.000 0.877 218 R CB 0.976 31.272 30.300 -0.006 0.000 1.255 218 R HN -0.129 nan 8.270 nan 0.000 0.467 219 N N 0.663 119.347 118.700 -0.027 0.000 2.483 219 N HA 0.228 4.966 4.740 -0.002 0.000 0.269 219 N C 0.206 175.721 175.510 0.008 0.000 1.209 219 N CA -0.265 52.770 53.050 -0.025 0.000 0.969 219 N CB 1.709 40.176 38.487 -0.034 0.000 1.173 219 N HN 0.470 nan 8.380 nan 0.000 0.475 220 V N -1.247 118.681 119.914 0.023 0.000 2.881 220 V HA 0.445 4.564 4.120 -0.002 0.000 0.303 220 V C 0.862 176.985 176.094 0.050 0.000 1.070 220 V CA -0.616 61.710 62.300 0.044 0.000 1.074 220 V CB 0.718 32.578 31.823 0.062 0.000 1.012 220 V HN 0.779 nan 8.190 nan 0.000 0.482 221 T N 0.711 115.298 114.554 0.056 0.000 2.945 221 T HA 0.544 4.892 4.350 -0.002 0.000 0.286 221 T C 1.159 175.905 174.700 0.077 0.000 1.025 221 T CA -0.111 62.027 62.100 0.064 0.000 1.039 221 T CB 1.531 70.436 68.868 0.062 0.000 1.068 221 T HN 1.022 nan 8.240 nan 0.000 0.497 222 I N -1.182 119.442 120.570 0.089 0.000 2.567 222 I HA -0.042 4.127 4.170 -0.002 0.000 0.257 222 I C 2.153 178.332 176.117 0.104 0.000 1.184 222 I CA 1.437 62.799 61.300 0.103 0.000 1.451 222 I CB -0.440 37.638 38.000 0.130 0.000 1.089 222 I HN 0.875 nan 8.210 nan 0.000 0.441 223 E N 1.387 121.647 120.200 0.100 0.000 2.072 223 E HA -0.268 4.081 4.350 -0.002 0.000 0.191 223 E C 2.248 178.896 176.600 0.081 0.000 0.985 223 E CA 1.421 57.876 56.400 0.091 0.000 0.801 223 E CB -0.080 29.672 29.700 0.087 0.000 0.750 223 E HN 0.684 nan 8.360 nan 0.000 0.452 224 Q N -0.077 119.767 119.800 0.073 0.000 2.084 224 Q HA -0.130 4.208 4.340 -0.002 0.000 0.202 224 Q C 2.337 178.382 176.000 0.074 0.000 0.978 224 Q CA 1.665 57.508 55.803 0.067 0.000 0.844 224 Q CB 0.110 28.882 28.738 0.057 0.000 0.898 224 Q HN 0.219 nan 8.270 nan 0.000 0.426 225 V N 0.389 120.350 119.914 0.079 0.000 2.515 225 V HA -0.179 3.940 4.120 -0.002 0.000 0.250 225 V C 2.162 178.308 176.094 0.086 0.000 1.058 225 V CA 1.853 64.203 62.300 0.082 0.000 1.064 225 V CB -1.107 30.765 31.823 0.081 0.000 0.675 225 V HN 0.520 nan 8.190 nan 0.000 0.461 226 G N 0.192 109.043 108.800 0.084 0.000 2.404 226 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.215 226 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.215 226 G C 1.448 176.409 174.900 0.103 0.000 1.174 226 G CA 0.785 45.931 45.100 0.077 0.000 0.780 226 G HN 0.495 nan 8.290 nan 0.000 0.537 227 N N 1.229 119.999 118.700 0.116 0.000 2.166 227 N HA -0.073 4.666 4.740 -0.002 0.000 0.186 227 N C 2.466 178.098 175.510 0.203 0.000 1.019 227 N CA 1.246 54.396 53.050 0.167 0.000 0.856 227 N CB -0.423 38.144 38.487 0.135 0.000 0.993 227 N HN 0.310 nan 8.380 nan 0.000 0.426 228 A N 0.486 123.397 122.820 0.152 0.000 1.898 228 A HA 0.031 4.350 4.320 -0.002 0.000 0.216 228 A C 2.373 180.096 177.584 0.232 0.000 1.181 228 A CA 1.819 53.964 52.037 0.179 0.000 0.620 228 A CB -1.101 17.969 19.000 0.117 0.000 0.819 228 A HN 0.347 nan 8.150 nan 0.000 0.442 229 G N -0.392 108.504 108.800 0.161 0.000 2.421 229 G HA2 0.001 3.959 3.960 -0.002 0.000 0.216 229 G HA3 0.001 3.959 3.960 -0.002 0.000 0.216 229 G C 1.783 176.770 174.900 0.145 0.000 1.171 229 G CA 1.489 46.665 45.100 0.127 0.000 0.775 229 G HN 0.792 nan 8.290 nan 0.000 0.543 230 A N 0.568 123.500 122.820 0.187 0.000 1.908 230 A HA -0.012 4.306 4.320 -0.002 0.000 0.218 230 A C 2.171 179.998 177.584 0.406 0.000 1.181 230 A CA 1.785 53.974 52.037 0.253 0.000 0.627 230 A CB -0.637 18.509 19.000 0.244 0.000 0.818 230 A HN 0.492 nan 8.150 nan 0.000 0.445 231 F N 0.718 120.809 119.950 0.234 0.000 2.043 231 F HA -0.201 4.326 4.527 -0.001 0.000 0.297 231 F C 1.850 177.666 175.800 0.025 0.000 1.121 231 F CA 2.073 60.088 58.000 0.024 0.000 1.199 231 F CB -0.495 38.468 39.000 -0.062 0.000 0.968 231 F HN 0.140 nan 8.300 nan 0.000 0.478 232 L N -0.074 121.030 121.223 -0.199 0.000 2.191 232 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 232 L C 2.305 179.066 176.870 -0.182 0.000 1.103 232 L CA 0.827 55.494 54.840 -0.287 0.000 0.769 232 L CB -0.589 41.449 42.059 -0.035 0.000 0.908 232 L HN 0.280 nan 8.230 nan 0.000 0.438 233 L N -1.009 120.174 121.223 -0.066 0.000 2.418 233 L HA -0.001 4.337 4.340 -0.002 0.000 0.218 233 L C 1.520 178.369 176.870 -0.034 0.000 1.125 233 L CA -0.042 54.784 54.840 -0.025 0.000 0.835 233 L CB -0.187 41.884 42.059 0.020 0.000 0.953 233 L HN 0.285 nan 8.230 nan 0.000 0.454 234 S N -2.072 113.597 115.700 -0.052 0.000 2.713 234 S HA 0.170 4.639 4.470 -0.002 0.000 0.283 234 S C 0.570 175.098 174.600 -0.120 0.000 1.161 234 S CA -0.733 57.459 58.200 -0.013 0.000 0.999 234 S CB 1.406 64.696 63.200 0.151 0.000 1.039 234 S HN -0.001 nan 8.310 nan 0.000 0.548 235 D N 0.502 120.867 120.400 -0.058 0.000 2.312 235 D HA 0.063 4.702 4.640 -0.002 0.000 0.211 235 D C 1.711 177.950 176.300 -0.102 0.000 0.964 235 D CA 0.549 54.506 54.000 -0.071 0.000 0.877 235 D CB -0.421 40.362 40.800 -0.028 0.000 0.924 235 D HN 0.499 nan 8.370 nan 0.000 0.515 236 L N 0.273 121.417 121.223 -0.131 0.000 2.127 236 L HA -0.135 4.203 4.340 -0.002 0.000 0.211 236 L C 1.839 178.589 176.870 -0.200 0.000 1.089 236 L CA 1.120 55.884 54.840 -0.126 0.000 0.757 236 L CB -0.363 41.619 42.059 -0.129 0.000 0.899 236 L HN -0.017 nan 8.230 nan 0.000 0.434 237 A N -0.758 121.777 122.820 -0.475 0.000 2.462 237 A HA 0.118 4.437 4.320 -0.002 0.000 0.261 237 A C 1.989 179.430 177.584 -0.239 0.000 1.323 237 A CA 0.430 52.144 52.037 -0.538 0.000 0.913 237 A CB -0.320 18.093 19.000 -0.978 0.000 1.028 237 A HN 0.396 nan 8.150 nan 0.000 0.511 238 S N -1.267 114.345 115.700 -0.147 0.000 2.507 238 S HA -0.016 4.452 4.470 -0.002 0.000 0.235 238 S C 1.565 176.128 174.600 -0.062 0.000 0.988 238 S CA 1.119 59.263 58.200 -0.092 0.000 0.944 238 S CB -0.342 62.819 63.200 -0.066 0.000 0.762 238 S HN 0.614 nan 8.310 nan 0.000 0.526 239 G N 0.466 109.238 108.800 -0.048 0.000 3.042 239 G HA2 0.369 4.327 3.960 -0.002 0.000 0.212 239 G HA3 0.369 4.327 3.960 -0.002 0.000 0.212 239 G C 0.029 174.917 174.900 -0.020 0.000 1.166 239 G CA -0.090 44.995 45.100 -0.024 0.000 0.767 239 G HN 0.438 nan 8.290 nan 0.000 0.546 240 V N 0.710 120.601 119.914 -0.037 0.000 2.357 240 V HA 0.659 4.778 4.120 -0.002 0.000 0.284 240 V C -0.059 176.015 176.094 -0.033 0.000 1.018 240 V CA -0.402 61.885 62.300 -0.022 0.000 0.841 240 V CB 1.173 32.991 31.823 -0.009 0.000 0.991 240 V HN 0.082 nan 8.190 nan 0.000 0.437 241 T N 3.159 117.702 114.554 -0.019 0.000 2.853 241 T HA 0.609 4.958 4.350 -0.002 0.000 0.311 241 T C 0.281 174.973 174.700 -0.013 0.000 1.307 241 T CA 0.647 62.737 62.100 -0.017 0.000 1.019 241 T CB 1.621 70.474 68.868 -0.024 0.000 1.264 241 T HN 1.904 nan 8.240 nan 0.000 0.497 242 A N 1.454 124.270 122.820 -0.007 0.000 2.847 242 A HA -0.112 4.207 4.320 -0.002 0.000 0.263 242 A C 0.078 177.657 177.584 -0.009 0.000 1.391 242 A CA 1.829 53.859 52.037 -0.012 0.000 0.866 242 A CB -2.273 16.704 19.000 -0.038 0.000 1.057 242 A HN 0.841 nan 8.150 nan 0.000 0.673 243 E N -0.630 119.568 120.200 -0.003 0.000 2.191 243 E HA 0.649 4.997 4.350 -0.002 0.000 0.274 243 E C -0.528 176.057 176.600 -0.025 0.000 0.948 243 E CA -0.339 56.056 56.400 -0.008 0.000 0.802 243 E CB 1.626 31.331 29.700 0.008 0.000 1.137 243 E HN 0.540 nan 8.360 nan 0.000 0.397 244 V N 5.857 125.734 119.914 -0.061 0.000 2.304 244 V HA 0.276 4.394 4.120 -0.002 0.000 0.278 244 V C -0.112 175.857 176.094 -0.209 0.000 1.018 244 V CA -0.542 61.682 62.300 -0.127 0.000 0.814 244 V CB 0.859 32.594 31.823 -0.147 0.000 1.021 244 V HN 0.812 nan 8.190 nan 0.000 0.440 245 M N 4.910 124.425 119.600 -0.141 0.000 2.146 245 M HA 0.471 4.950 4.480 -0.002 0.000 0.357 245 M C -0.496 175.715 176.300 -0.149 0.000 1.261 245 M CA -0.260 54.982 55.300 -0.096 0.000 1.106 245 M CB 0.424 33.037 32.600 0.021 0.000 1.612 245 M HN 0.690 nan 8.290 nan 0.000 0.470 246 H N 3.318 122.405 119.070 0.028 0.000 2.690 246 H HA 0.367 4.921 4.556 -0.002 0.000 0.314 246 H C -0.749 174.601 175.328 0.037 0.000 1.069 246 H CA -0.284 55.782 56.048 0.030 0.000 1.436 246 H CB 0.764 30.535 29.762 0.016 0.000 1.462 246 H HN 0.445 nan 8.280 nan 0.000 0.511 247 V N 4.263 124.267 119.914 0.151 0.000 2.276 247 V HA 0.139 4.257 4.120 -0.002 0.000 0.268 247 V C -0.343 175.825 176.094 0.123 0.000 1.032 247 V CA -0.483 61.884 62.300 0.113 0.000 0.810 247 V CB 0.519 32.394 31.823 0.087 0.000 1.060 247 V HN 0.990 nan 8.190 nan 0.000 0.446 248 D N 0.890 121.365 120.400 0.124 0.000 2.783 248 D HA 0.028 4.666 4.640 -0.002 0.000 0.306 248 D C 0.420 176.788 176.300 0.113 0.000 1.633 248 D CA 0.216 54.293 54.000 0.129 0.000 0.796 248 D CB 0.045 40.950 40.800 0.175 0.000 1.230 248 D HN 0.276 nan 8.370 nan 0.000 0.441 249 S N -0.201 115.547 115.700 0.080 0.000 3.473 249 S HA -0.067 4.401 4.470 -0.002 0.000 0.339 249 S C 1.548 176.188 174.600 0.067 0.000 1.148 249 S CA 1.490 59.726 58.200 0.061 0.000 0.969 249 S CB -1.793 61.434 63.200 0.046 0.000 0.936 249 S HN 1.609 nan 8.310 nan 0.000 0.530 250 G N -0.535 108.302 108.800 0.063 0.000 2.176 250 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.253 250 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.253 250 G C 0.420 175.332 174.900 0.020 0.000 0.979 250 G CA 0.551 45.664 45.100 0.021 0.000 0.641 250 G HN 0.781 nan 8.290 nan 0.000 0.530 251 F N 2.964 122.875 119.950 -0.065 0.000 2.126 251 F HA -0.137 4.388 4.527 -0.003 0.000 0.299 251 F C 2.333 178.070 175.800 -0.105 0.000 1.096 251 F CA 2.319 60.279 58.000 -0.067 0.000 1.255 251 F CB -0.490 38.489 39.000 -0.036 0.000 0.997 251 F HN 0.474 nan 8.300 nan 0.000 0.479 252 N N 0.525 119.082 118.700 -0.239 0.000 2.348 252 N HA -0.155 4.583 4.740 -0.002 0.000 0.185 252 N C 1.454 176.726 175.510 -0.397 0.000 1.019 252 N CA 1.337 54.143 53.050 -0.406 0.000 0.880 252 N CB -0.643 37.481 38.487 -0.605 0.000 0.965 252 N HN 0.228 nan 8.380 nan 0.000 0.437 253 A N 0.006 122.637 122.820 -0.316 0.000 2.275 253 A HA 0.327 4.645 4.320 -0.002 0.000 0.212 253 A C 0.666 178.126 177.584 -0.206 0.000 1.201 253 A CA 0.230 52.130 52.037 -0.229 0.000 0.843 253 A CB -0.331 18.573 19.000 -0.159 0.000 0.873 253 A HN 0.302 nan 8.150 nan 0.000 0.492 254 V N -3.776 115.972 119.914 -0.277 0.000 3.046 254 V HA 0.727 4.846 4.120 -0.002 0.000 0.316 254 V C -0.537 175.407 176.094 -0.250 0.000 1.104 254 V CA -0.906 61.259 62.300 -0.224 0.000 1.006 254 V CB 1.811 33.519 31.823 -0.192 0.000 1.058 254 V HN -0.064 nan 8.190 nan 0.000 0.440 255 V N 2.844 122.667 119.914 -0.152 0.000 2.288 255 V HA 0.641 4.759 4.120 -0.002 0.000 0.266 255 V C 1.096 177.164 176.094 -0.044 0.000 1.048 255 V CA 0.387 62.628 62.300 -0.099 0.000 0.842 255 V CB 0.181 31.968 31.823 -0.059 0.000 1.064 255 V HN 1.236 nan 8.190 nan 0.000 0.472 256 G N 2.356 111.158 108.800 0.004 0.000 2.539 256 G HA2 0.502 4.461 3.960 -0.002 0.000 0.258 256 G HA3 0.502 4.461 3.960 -0.002 0.000 0.258 256 G C 0.952 175.952 174.900 0.166 0.000 1.202 256 G CA 0.341 45.465 45.100 0.040 0.000 0.851 256 G HN 1.562 nan 8.290 nan 0.000 0.556 257 G N -0.425 108.379 108.800 0.008 0.000 2.157 257 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.239 257 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.239 257 G C 0.472 175.432 174.900 0.100 0.000 0.982 257 G CA 0.625 45.792 45.100 0.112 0.000 0.650 257 G HN 0.641 nan 8.290 nan 0.000 0.527 258 M N 0.000 119.630 119.600 0.050 0.000 2.572 258 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 258 M CA 0.000 55.321 55.300 0.034 0.000 0.988 258 M CB 0.000 32.614 32.600 0.024 0.000 1.302 258 M HN 0.000 nan 8.290 nan 0.000 0.411