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 2aam_1_F DATA FIRST_RESID 27 DATA SEQUENCE TEGWFXPFDN WLYQLQNADP VEISSSGFEI AVIDYSKDGS ESGEYSPEEI DATA SEQUENCE KIXVDAGVVP VAYVNIGQAE DYRFYWKESW YTNTPEWLGE EDPAWPGNYF DATA SEQUENCE VKYWYNEWKE IVFSYLDRVI DQGFKGIYLD RIDSFEYWAQ EGVISRRSAA DATA SEQUENCE RKXINFVLEI AEYVRERKPD XLIIPQNGEN ILDFDDGQLA STVSGWAVEN DATA SEQUENCE LFYLKTIPLE ENETKSRLEY LIRLNRKGKF ILSVDYVDDG SDSFENISRI DATA SEQUENCE LDYYEKAKRN GCIPYAARSD LELDEXNVIE GIQPPE 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.018 174.700 -1.137 0.000 1.109 27 T CA 0.000 61.755 62.100 -0.576 0.000 1.349 27 T CB 0.000 68.570 68.868 -0.498 0.000 0.612 28 E N 0.804 120.572 120.200 -0.720 0.000 2.474 28 E HA 0.336 4.685 4.350 -0.000 0.000 0.195 28 E C 1.238 177.645 176.600 -0.323 0.000 1.039 28 E CA 0.081 56.109 56.400 -0.620 0.000 0.881 28 E CB -0.070 29.514 29.700 -0.193 0.000 0.970 28 E HN 0.692 nan 8.360 nan 0.000 0.486 29 G N 1.471 110.100 108.800 -0.285 0.000 3.064 29 G HA2 0.251 4.210 3.960 -0.000 0.000 0.286 29 G HA3 0.251 4.210 3.960 -0.000 0.000 0.286 29 G C -0.978 173.874 174.900 -0.079 0.000 0.834 29 G CA -0.819 44.220 45.100 -0.100 0.000 1.856 29 G HN 0.098 nan 8.290 nan 0.000 0.559 30 W N 0.863 122.209 121.300 0.076 0.000 2.170 30 W HA 0.475 5.135 4.660 -0.001 0.000 0.336 30 W C 0.702 177.313 176.519 0.153 0.000 1.283 30 W CA -0.977 56.431 57.345 0.105 0.000 1.224 30 W CB 0.636 30.143 29.460 0.078 0.000 1.132 30 W HN 0.352 nan 8.180 nan 0.000 0.571 34 F N 1.207 121.007 119.950 -0.250 0.000 2.480 34 F HA 0.406 4.933 4.527 -0.001 0.000 0.329 34 F C 1.582 177.345 175.800 -0.062 0.000 1.091 34 F CA -0.861 57.052 58.000 -0.145 0.000 0.972 34 F CB 1.614 40.509 39.000 -0.176 0.000 1.150 34 F HN -0.294 nan 8.300 nan 0.000 0.467 35 D N 0.822 121.325 120.400 0.171 0.000 2.347 35 D HA -0.006 4.633 4.640 -0.000 0.000 0.215 35 D C -0.248 176.158 176.300 0.177 0.000 0.976 35 D CA 0.961 55.038 54.000 0.127 0.000 0.884 35 D CB 0.039 40.895 40.800 0.092 0.000 0.915 35 D HN 0.696 nan 8.370 nan 0.000 0.526 36 N N -1.394 117.458 118.700 0.252 0.000 3.356 36 N HA 0.288 5.028 4.740 -0.000 0.000 0.246 36 N C -1.666 174.108 175.510 0.441 0.000 1.480 36 N CA -1.027 52.230 53.050 0.347 0.000 0.877 36 N CB 0.336 39.017 38.487 0.323 0.000 1.431 36 N HN -0.021 nan 8.380 nan 0.000 0.500 37 W N -0.306 121.110 121.300 0.193 0.000 3.146 37 W HA 0.736 5.396 4.660 -0.000 0.000 0.319 37 W C -2.530 173.822 176.519 -0.279 0.000 1.258 37 W CA -0.915 56.415 57.345 -0.025 0.000 1.189 37 W CB 0.329 29.697 29.460 -0.152 0.000 1.412 37 W HN 0.671 nan 8.180 nan 0.000 0.567 38 L N 3.549 124.280 121.223 -0.819 0.000 2.346 38 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 38 L C -1.820 174.288 176.870 -1.269 0.000 1.006 38 L CA -0.881 53.023 54.840 -1.561 0.000 0.817 38 L CB 1.623 42.872 42.059 -1.351 0.000 1.272 38 L HN 0.356 nan 8.230 nan 0.000 0.421 39 Y N 4.623 123.809 120.300 -1.857 0.000 2.338 39 Y HA 0.578 5.128 4.550 -0.000 0.000 0.328 39 Y C -1.073 174.478 175.900 -0.582 0.000 0.965 39 Y CA -0.798 56.697 58.100 -1.008 0.000 1.208 39 Y CB 1.121 39.012 38.460 -0.947 0.000 1.132 39 Y HN 0.783 nan 8.280 nan 0.000 0.469 40 Q N 7.044 126.645 119.800 -0.332 0.000 2.406 40 Q HA 0.363 4.702 4.340 -0.000 0.000 0.244 40 Q C -1.307 174.567 176.000 -0.209 0.000 0.884 40 Q CA -0.227 55.407 55.803 -0.282 0.000 0.813 40 Q CB 1.038 29.649 28.738 -0.211 0.000 1.368 40 Q HN 0.942 nan 8.270 nan 0.000 0.439 41 L N 1.885 122.942 121.223 -0.277 0.000 2.616 41 L HA 0.270 4.610 4.340 -0.000 0.000 0.229 41 L C 0.178 176.985 176.870 -0.105 0.000 1.110 41 L CA 0.360 55.072 54.840 -0.213 0.000 0.884 41 L CB 0.466 42.280 42.059 -0.407 0.000 1.115 41 L HN 0.540 nan 8.230 nan 0.000 0.481 42 Q N 0.068 119.814 119.800 -0.091 0.000 2.372 42 Q HA 0.346 4.686 4.340 -0.000 0.000 0.273 42 Q C -0.556 175.431 176.000 -0.022 0.000 1.078 42 Q CA -0.821 54.951 55.803 -0.052 0.000 0.806 42 Q CB 1.866 30.561 28.738 -0.071 0.000 1.332 42 Q HN 0.058 nan 8.270 nan 0.000 0.435 43 N N -0.729 117.974 118.700 0.004 0.000 2.776 43 N HA -0.166 4.573 4.740 -0.000 0.000 0.249 43 N C -0.940 174.599 175.510 0.049 0.000 1.111 43 N CA 0.993 54.055 53.050 0.020 0.000 0.711 43 N CB -1.224 37.262 38.487 -0.001 0.000 1.065 43 N HN 0.740 nan 8.380 nan 0.000 0.556 44 A N 0.569 123.451 122.820 0.103 0.000 2.409 44 A HA 0.379 4.699 4.320 -0.000 0.000 0.262 44 A C 0.221 177.870 177.584 0.109 0.000 1.113 44 A CA 0.012 52.102 52.037 0.088 0.000 0.790 44 A CB 0.551 19.613 19.000 0.103 0.000 1.046 44 A HN 0.200 nan 8.150 nan 0.000 0.496 45 D N 3.162 123.583 120.400 0.034 0.000 2.440 45 D HA 0.452 5.091 4.640 -0.000 0.000 0.239 45 D C -2.027 174.256 176.300 -0.028 0.000 1.084 45 D CA -2.006 52.011 54.000 0.029 0.000 0.843 45 D CB 1.683 42.501 40.800 0.030 0.000 1.097 45 D HN 0.098 nan 8.370 nan 0.000 0.531 46 P HA -0.170 nan 4.420 nan 0.000 0.216 46 P C 1.484 178.752 177.300 -0.054 0.000 1.150 46 P CA 0.635 63.668 63.100 -0.111 0.000 0.843 46 P CB 0.422 32.033 31.700 -0.149 0.000 0.787 47 V N -0.003 119.895 119.914 -0.026 0.000 2.270 47 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 47 V C 2.491 178.586 176.094 0.002 0.000 1.043 47 V CA 1.956 64.250 62.300 -0.010 0.000 1.014 47 V CB -1.127 30.695 31.823 -0.002 0.000 0.645 47 V HN 0.196 nan 8.190 nan 0.000 0.447 48 E N 0.011 120.217 120.200 0.009 0.000 2.085 48 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 48 E C 2.191 178.816 176.600 0.041 0.000 0.994 48 E CA 1.787 58.203 56.400 0.025 0.000 0.801 48 E CB -0.160 29.558 29.700 0.030 0.000 0.743 48 E HN 0.614 nan 8.360 nan 0.000 0.453 49 I N 1.063 121.650 120.570 0.028 0.000 2.179 49 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 49 I C 2.680 178.829 176.117 0.053 0.000 1.088 49 I CA 1.358 62.688 61.300 0.050 0.000 1.357 49 I CB -0.369 37.626 38.000 -0.008 0.000 1.051 49 I HN 0.183 nan 8.210 nan 0.000 0.409 50 S N 0.046 115.754 115.700 0.014 0.000 2.383 50 S HA -0.172 4.297 4.470 -0.000 0.000 0.229 50 S C 1.885 176.496 174.600 0.019 0.000 1.030 50 S CA 1.658 59.864 58.200 0.010 0.000 1.002 50 S CB -0.652 62.542 63.200 -0.010 0.000 0.829 50 S HN 0.374 nan 8.310 nan 0.000 0.467 51 S N 1.773 117.485 115.700 0.019 0.000 2.593 51 S HA 0.108 4.578 4.470 -0.000 0.000 0.217 51 S C 1.991 176.599 174.600 0.012 0.000 0.966 51 S CA 0.509 58.717 58.200 0.013 0.000 0.914 51 S CB -0.180 63.025 63.200 0.009 0.000 0.776 51 S HN 0.830 nan 8.310 nan 0.000 0.523 52 S N 1.084 116.806 115.700 0.037 0.000 2.436 52 S HA 0.257 4.726 4.470 -0.000 0.000 0.228 52 S C 1.804 176.351 174.600 -0.089 0.000 1.014 52 S CA 0.871 59.087 58.200 0.027 0.000 0.950 52 S CB -0.398 62.913 63.200 0.186 0.000 0.784 52 S HN 0.736 nan 8.310 nan 0.000 0.504 53 G N 0.116 108.880 108.800 -0.059 0.000 2.213 53 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 53 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 53 G C -0.087 174.743 174.900 -0.117 0.000 0.991 53 G CA -0.075 44.957 45.100 -0.114 0.000 0.629 53 G HN 0.468 nan 8.290 nan 0.000 0.517 54 F N 2.000 121.958 119.950 0.013 0.000 2.529 54 F HA 0.414 4.941 4.527 -0.000 0.000 0.365 54 F C 1.698 177.496 175.800 -0.004 0.000 1.102 54 F CA 0.518 58.521 58.000 0.005 0.000 1.271 54 F CB 0.752 39.734 39.000 -0.030 0.000 1.120 54 F HN 0.178 nan 8.300 nan 0.000 0.579 55 E N 2.296 122.616 120.200 0.200 0.000 2.216 55 E HA 0.132 4.482 4.350 -0.000 0.000 0.192 55 E C 0.129 176.715 176.600 -0.024 0.000 0.973 55 E CA 0.499 56.965 56.400 0.110 0.000 0.851 55 E CB 0.864 30.676 29.700 0.187 0.000 0.804 55 E HN 0.507 nan 8.360 nan 0.000 0.477 56 I N 0.063 120.558 120.570 -0.126 0.000 2.619 56 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 56 I C -1.942 174.110 176.117 -0.108 0.000 1.100 56 I CA -0.871 60.268 61.300 -0.268 0.000 1.043 56 I CB 1.813 39.322 38.000 -0.818 0.000 1.239 56 I HN -0.138 nan 8.210 nan 0.000 0.420 57 A N 7.041 129.813 122.820 -0.079 0.000 2.335 57 A HA 0.705 5.024 4.320 -0.000 0.000 0.304 57 A C -1.448 176.128 177.584 -0.013 0.000 1.118 57 A CA -0.491 51.490 52.037 -0.093 0.000 0.757 57 A CB 1.575 20.517 19.000 -0.098 0.000 1.188 57 A HN 0.443 nan 8.150 nan 0.000 0.460 58 V N 4.876 124.778 119.914 -0.020 0.000 2.333 58 V HA 0.458 4.578 4.120 -0.000 0.000 0.274 58 V C 0.147 176.271 176.094 0.050 0.000 1.028 58 V CA -0.006 62.290 62.300 -0.006 0.000 0.851 58 V CB 0.162 31.854 31.823 -0.218 0.000 1.000 58 V HN 0.785 nan 8.190 nan 0.000 0.456 59 I N 0.543 121.184 120.570 0.118 0.000 3.206 59 I HA 0.748 4.918 4.170 -0.000 0.000 0.313 59 I C -0.282 175.974 176.117 0.231 0.000 1.103 59 I CA -1.054 60.335 61.300 0.147 0.000 0.985 59 I CB 1.896 39.993 38.000 0.162 0.000 1.240 59 I HN 0.366 nan 8.210 nan 0.000 0.464 60 D N 0.470 121.032 120.400 0.271 0.000 2.357 60 D HA 0.062 4.702 4.640 -0.000 0.000 0.242 60 D C 0.447 177.093 176.300 0.577 0.000 1.153 60 D CA 0.123 54.357 54.000 0.390 0.000 0.918 60 D CB 0.599 41.591 40.800 0.320 0.000 1.181 60 D HN 0.601 nan 8.370 nan 0.000 0.435 61 Y N 1.043 121.566 120.300 0.371 0.000 2.583 61 Y HA 0.215 4.765 4.550 -0.000 0.000 0.293 61 Y C 0.018 176.173 175.900 0.425 0.000 1.157 61 Y CA -0.182 58.200 58.100 0.469 0.000 1.315 61 Y CB -0.270 38.400 38.460 0.351 0.000 1.021 61 Y HN 0.105 nan 8.280 nan 0.000 0.536 62 S N -0.262 115.427 115.700 -0.018 0.000 2.548 62 S HA 0.383 4.852 4.470 -0.000 0.000 0.286 62 S C 0.388 174.707 174.600 -0.467 0.000 1.098 62 S CA -0.891 57.023 58.200 -0.477 0.000 0.930 62 S CB 1.617 64.621 63.200 -0.326 0.000 1.070 62 S HN 0.302 nan 8.310 nan 0.000 0.480 63 K N 0.838 120.786 120.400 -0.754 0.000 2.283 63 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 63 K C 0.156 176.643 176.600 -0.189 0.000 1.048 63 K CA 1.508 57.509 56.287 -0.477 0.000 0.948 63 K CB -0.019 32.238 32.500 -0.406 0.000 0.742 63 K HN 0.701 nan 8.250 nan 0.000 0.458 64 D N -2.296 118.003 120.400 -0.168 0.000 2.582 64 D HA 0.124 4.764 4.640 -0.000 0.000 0.246 64 D C 0.913 177.158 176.300 -0.091 0.000 1.334 64 D CA 0.323 54.254 54.000 -0.115 0.000 0.805 64 D CB 0.459 41.194 40.800 -0.109 0.000 1.087 64 D HN 0.121 nan 8.370 nan 0.000 0.499 65 G N 0.669 109.477 108.800 0.013 0.000 2.347 65 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.247 65 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.247 65 G C 0.569 175.682 174.900 0.354 0.000 1.037 65 G CA 0.621 45.865 45.100 0.240 0.000 0.622 65 G HN 1.024 nan 8.290 nan 0.000 0.521 66 S N -0.105 115.688 115.700 0.154 0.000 2.669 66 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 66 S C 1.102 175.748 174.600 0.077 0.000 1.225 66 S CA 0.687 58.977 58.200 0.151 0.000 0.991 66 S CB 2.180 65.423 63.200 0.070 0.000 0.987 66 S HN 0.499 nan 8.310 nan 0.000 0.552 67 E N 0.778 121.045 120.200 0.112 0.000 2.085 67 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 67 E C 1.923 178.497 176.600 -0.044 0.000 0.994 67 E CA 1.653 58.093 56.400 0.067 0.000 0.801 67 E CB -0.359 29.415 29.700 0.123 0.000 0.743 67 E HN 0.848 nan 8.360 nan 0.000 0.453 68 S N -0.799 114.881 115.700 -0.033 0.000 2.447 68 S HA -0.019 4.451 4.470 -0.000 0.000 0.233 68 S C 1.903 176.439 174.600 -0.107 0.000 1.006 68 S CA 0.713 58.879 58.200 -0.057 0.000 0.957 68 S CB 0.011 63.191 63.200 -0.033 0.000 0.773 68 S HN 0.318 nan 8.310 nan 0.000 0.507 69 G N 0.672 109.385 108.800 -0.146 0.000 2.985 69 G HA2 0.162 4.121 3.960 -0.000 0.000 0.209 69 G HA3 0.162 4.121 3.960 -0.000 0.000 0.209 69 G C 0.106 174.779 174.900 -0.379 0.000 1.165 69 G CA -0.552 44.408 45.100 -0.232 0.000 0.776 69 G HN 0.553 nan 8.290 nan 0.000 0.541 70 E N 0.428 120.411 120.200 -0.362 0.000 2.558 70 E HA 0.011 4.361 4.350 -0.000 0.000 0.255 70 E C -0.556 175.874 176.600 -0.283 0.000 0.968 70 E CA -0.057 56.069 56.400 -0.456 0.000 0.939 70 E CB 0.388 29.867 29.700 -0.367 0.000 0.921 70 E HN 0.359 nan 8.360 nan 0.000 0.477 71 Y N 1.549 121.771 120.300 -0.130 0.000 2.497 71 Y HA -0.045 4.505 4.550 -0.000 0.000 0.334 71 Y C 1.203 177.074 175.900 -0.049 0.000 1.199 71 Y CA -0.161 57.906 58.100 -0.056 0.000 1.425 71 Y CB 0.583 39.036 38.460 -0.011 0.000 1.291 71 Y HN 0.403 nan 8.280 nan 0.000 0.562 72 S N 2.818 118.592 115.700 0.124 0.000 2.652 72 S HA 0.298 4.768 4.470 -0.000 0.000 0.270 72 S C -2.013 172.603 174.600 0.027 0.000 1.243 72 S CA -1.300 56.931 58.200 0.052 0.000 0.999 72 S CB 1.569 64.787 63.200 0.029 0.000 0.973 72 S HN 0.406 nan 8.310 nan 0.000 0.544 73 P HA -0.099 nan 4.420 nan 0.000 0.216 73 P C 0.957 178.234 177.300 -0.038 0.000 1.150 73 P CA 1.278 64.368 63.100 -0.016 0.000 0.843 73 P CB -0.007 31.694 31.700 0.001 0.000 0.787 74 E N -0.158 120.030 120.200 -0.020 0.000 2.077 74 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 74 E C 1.957 178.533 176.600 -0.039 0.000 0.989 74 E CA 1.237 57.623 56.400 -0.024 0.000 0.800 74 E CB -0.789 28.905 29.700 -0.009 0.000 0.746 74 E HN 0.422 nan 8.360 nan 0.000 0.452 75 E N 0.036 120.218 120.200 -0.030 0.000 2.077 75 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 75 E C 1.883 178.393 176.600 -0.150 0.000 0.989 75 E CA 0.753 57.124 56.400 -0.049 0.000 0.800 75 E CB -0.055 29.669 29.700 0.041 0.000 0.746 75 E HN 0.180 nan 8.360 nan 0.000 0.452 76 I N 1.464 121.913 120.570 -0.202 0.000 2.315 76 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 76 I C 2.338 178.325 176.117 -0.216 0.000 1.117 76 I CA 1.326 62.430 61.300 -0.327 0.000 1.404 76 I CB -0.839 36.878 38.000 -0.472 0.000 1.071 76 I HN 0.083 nan 8.210 nan 0.000 0.419 77 K N 1.071 121.389 120.400 -0.136 0.000 2.148 77 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 77 K C 1.248 177.805 176.600 -0.072 0.000 1.050 77 K CA 0.338 56.572 56.287 -0.088 0.000 0.942 77 K CB 0.093 32.560 32.500 -0.056 0.000 0.724 77 K HN 0.138 nan 8.250 nan 0.000 0.446 81 D N 2.397 122.784 120.400 -0.021 0.000 2.178 81 D HA 0.148 4.788 4.640 -0.000 0.000 0.202 81 D C 1.957 178.254 176.300 -0.004 0.000 0.974 81 D CA 2.050 56.043 54.000 -0.011 0.000 0.841 81 D CB 0.052 40.843 40.800 -0.015 0.000 0.953 81 D HN 0.781 nan 8.370 nan 0.000 0.478 82 A N -0.581 122.235 122.820 -0.006 0.000 2.251 82 A HA 0.427 4.747 4.320 -0.000 0.000 0.209 82 A C 1.728 179.319 177.584 0.012 0.000 1.187 82 A CA 1.018 53.056 52.037 0.002 0.000 0.823 82 A CB -0.079 18.921 19.000 -0.000 0.000 0.846 82 A HN 0.235 nan 8.150 nan 0.000 0.486 83 G N -1.521 107.288 108.800 0.015 0.000 2.141 83 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.242 83 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.242 83 G C 0.141 175.065 174.900 0.041 0.000 0.982 83 G CA 0.085 45.204 45.100 0.031 0.000 0.662 83 G HN 0.748 nan 8.290 nan 0.000 0.527 84 V N 0.859 120.787 119.914 0.024 0.000 2.649 84 V HA 0.469 4.589 4.120 -0.000 0.000 0.292 84 V C 0.978 177.079 176.094 0.012 0.000 1.055 84 V CA -0.523 61.790 62.300 0.022 0.000 1.023 84 V CB 1.861 33.689 31.823 0.009 0.000 0.992 84 V HN 0.257 nan 8.190 nan 0.000 0.480 85 V N 7.523 127.440 119.914 0.004 0.000 2.320 85 V HA 0.277 4.397 4.120 -0.000 0.000 0.265 85 V C -2.106 173.992 176.094 0.007 0.000 1.048 85 V CA -1.514 60.792 62.300 0.010 0.000 0.865 85 V CB 0.976 32.802 31.823 0.004 0.000 1.043 85 V HN 0.779 nan 8.190 nan 0.000 0.474 86 P HA 0.419 nan 4.420 nan 0.000 0.290 86 P C -0.868 176.652 177.300 0.365 0.000 1.276 86 P CA -0.328 62.843 63.100 0.118 0.000 0.808 86 P CB 1.851 33.503 31.700 -0.079 0.000 0.966 87 V N 2.468 122.607 119.914 0.374 0.000 2.588 87 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 87 V C 0.131 176.248 176.094 0.039 0.000 1.042 87 V CA -0.976 61.478 62.300 0.256 0.000 0.877 87 V CB 1.869 33.770 31.823 0.129 0.000 0.996 87 V HN 0.688 nan 8.190 nan 0.000 0.425 88 A N 3.805 126.393 122.820 -0.386 0.000 2.289 88 A HA 0.607 4.927 4.320 -0.000 0.000 0.298 88 A C -0.773 176.736 177.584 -0.125 0.000 1.208 88 A CA -0.359 51.313 52.037 -0.608 0.000 0.845 88 A CB 0.117 18.468 19.000 -1.081 0.000 1.125 88 A HN 0.894 nan 8.150 nan 0.000 0.517 89 Y N 3.132 123.387 120.300 -0.076 0.000 2.632 89 Y HA 0.361 4.910 4.550 -0.000 0.000 0.329 89 Y C -0.477 175.393 175.900 -0.049 0.000 1.174 89 Y CA 0.735 58.867 58.100 0.053 0.000 1.469 89 Y CB 0.451 38.995 38.460 0.141 0.000 1.242 89 Y HN 0.405 nan 8.280 nan 0.000 0.540 90 V N 6.911 126.441 119.914 -0.639 0.000 2.524 90 V HA 0.163 4.282 4.120 -0.000 0.000 0.297 90 V C -0.630 174.998 176.094 -0.776 0.000 1.035 90 V CA -1.304 60.531 62.300 -0.774 0.000 0.867 90 V CB 1.548 32.907 31.823 -0.774 0.000 1.004 90 V HN 0.777 nan 8.190 nan 0.000 0.426 91 N N 4.506 122.866 118.700 -0.566 0.000 2.415 91 N HA 0.276 5.016 4.740 -0.000 0.000 0.246 91 N C 0.622 176.146 175.510 0.023 0.000 1.078 91 N CA -0.312 52.591 53.050 -0.245 0.000 0.942 91 N CB 1.127 39.635 38.487 0.035 0.000 1.140 91 N HN 0.837 nan 8.380 nan 0.000 0.501 92 I N 0.300 120.875 120.570 0.009 0.000 3.956 92 I HA 0.443 4.613 4.170 -0.000 0.000 0.333 92 I C 1.095 177.494 176.117 0.471 0.000 1.302 92 I CA -0.139 61.306 61.300 0.242 0.000 1.122 92 I CB 0.571 38.530 38.000 -0.067 0.000 1.013 92 I HN 0.368 nan 8.210 nan 0.000 0.405 93 G N 0.505 109.442 108.800 0.227 0.000 3.192 93 G HA2 0.381 4.340 3.960 -0.000 0.000 0.239 93 G HA3 0.381 4.340 3.960 -0.000 0.000 0.239 93 G C 0.249 175.190 174.900 0.068 0.000 1.084 93 G CA -0.028 45.182 45.100 0.182 0.000 0.784 93 G HN 0.421 nan 8.290 nan 0.000 0.540 94 Q N -0.729 119.060 119.800 -0.019 0.000 2.377 94 Q HA 0.608 4.947 4.340 -0.000 0.000 0.279 94 Q C -1.247 174.747 176.000 -0.010 0.000 1.049 94 Q CA -0.936 54.797 55.803 -0.118 0.000 0.825 94 Q CB 2.491 31.149 28.738 -0.134 0.000 1.401 94 Q HN 0.132 nan 8.270 nan 0.000 0.404 95 A N 1.591 124.432 122.820 0.035 0.000 2.309 95 A HA 0.505 4.824 4.320 -0.000 0.000 0.298 95 A C -0.711 177.185 177.584 0.519 0.000 1.165 95 A CA -0.319 52.020 52.037 0.503 0.000 0.821 95 A CB 0.504 19.878 19.000 0.622 0.000 1.102 95 A HN 0.661 nan 8.150 nan 0.000 0.500 96 E N 1.211 121.685 120.200 0.457 0.000 2.158 96 E HA 0.233 4.583 4.350 -0.000 0.000 0.271 96 E C -0.625 175.778 176.600 -0.328 0.000 0.911 96 E CA -0.554 55.822 56.400 -0.040 0.000 0.767 96 E CB 1.439 30.926 29.700 -0.355 0.000 1.120 96 E HN 0.732 nan 8.360 nan 0.000 0.405 97 D N 1.899 122.010 120.400 -0.482 0.000 2.363 97 D HA -0.170 4.470 4.640 -0.000 0.000 0.226 97 D C 0.835 176.774 176.300 -0.601 0.000 1.020 97 D CA 0.552 53.937 54.000 -1.026 0.000 0.892 97 D CB -0.234 39.693 40.800 -1.455 0.000 0.900 97 D HN 0.615 nan 8.370 nan 0.000 0.531 98 Y N -1.502 118.652 120.300 -0.243 0.000 2.467 98 Y HA 0.445 4.995 4.550 -0.000 0.000 0.250 98 Y C 0.567 176.397 175.900 -0.116 0.000 1.155 98 Y CA -1.082 56.933 58.100 -0.142 0.000 1.249 98 Y CB -0.028 38.389 38.460 -0.071 0.000 1.146 98 Y HN -0.307 nan 8.280 nan 0.000 0.524 99 R N 1.376 121.578 120.500 -0.496 0.000 2.560 99 R HA 0.094 4.434 4.340 -0.000 0.000 0.270 99 R C 1.069 177.084 176.300 -0.475 0.000 1.074 99 R CA -0.212 55.565 56.100 -0.538 0.000 1.140 99 R CB 0.080 29.675 30.300 -1.175 0.000 1.073 99 R HN 0.495 nan 8.270 nan 0.000 0.527 100 F N 1.372 121.160 119.950 -0.270 0.000 2.192 100 F HA -0.271 4.256 4.527 -0.000 0.000 0.301 100 F C 1.755 177.508 175.800 -0.079 0.000 1.079 100 F CA 1.048 58.981 58.000 -0.112 0.000 1.303 100 F CB -0.882 38.100 39.000 -0.029 0.000 1.024 100 F HN 0.615 nan 8.300 nan 0.000 0.494 101 Y N -1.503 118.145 120.300 -1.086 0.000 2.561 101 Y HA 0.063 4.613 4.550 -0.000 0.000 0.291 101 Y C 1.183 176.863 175.900 -0.366 0.000 1.141 101 Y CA -1.607 56.064 58.100 -0.714 0.000 1.303 101 Y CB -1.541 36.420 38.460 -0.831 0.000 1.015 101 Y HN 0.272 nan 8.280 nan 0.000 0.547 102 W N 4.362 125.375 121.300 -0.480 0.000 2.251 102 W HA 0.257 4.916 4.660 -0.000 0.000 0.327 102 W C -0.836 175.219 176.519 -0.774 0.000 1.361 102 W CA -0.323 56.698 57.345 -0.540 0.000 1.234 102 W CB 0.786 30.040 29.460 -0.343 0.000 1.212 102 W HN 0.055 nan 8.180 nan 0.000 0.557 103 K N 4.643 123.926 120.400 -1.862 0.000 2.206 103 K HA 0.064 4.384 4.320 -0.000 0.000 0.264 103 K C 1.005 176.984 176.600 -1.035 0.000 0.967 103 K CA -0.667 54.834 56.287 -1.311 0.000 0.844 103 K CB 1.956 33.538 32.500 -1.531 0.000 1.099 103 K HN 0.379 nan 8.250 nan 0.000 0.441 104 E N 0.764 120.748 120.200 -0.359 0.000 2.268 104 E HA -0.143 4.206 4.350 -0.000 0.000 0.195 104 E C 1.673 178.234 176.600 -0.065 0.000 0.995 104 E CA 1.220 57.601 56.400 -0.032 0.000 0.836 104 E CB 0.032 29.815 29.700 0.138 0.000 0.763 104 E HN 0.677 nan 8.360 nan 0.000 0.491 105 S N -0.003 115.577 115.700 -0.199 0.000 2.442 105 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 105 S C 1.545 176.121 174.600 -0.041 0.000 1.007 105 S CA 0.377 58.520 58.200 -0.095 0.000 0.965 105 S CB -0.505 62.639 63.200 -0.093 0.000 0.773 105 S HN 0.258 nan 8.310 nan 0.000 0.504 106 W N 1.096 122.137 121.300 -0.432 0.000 2.468 106 W HA 0.109 4.769 4.660 -0.000 0.000 0.262 106 W C 1.609 177.875 176.519 -0.421 0.000 1.241 106 W CA -0.340 56.654 57.345 -0.584 0.000 1.232 106 W CB -1.337 27.501 29.460 -1.038 0.000 1.124 106 W HN 0.398 nan 8.180 nan 0.000 0.597 107 Y N -0.115 120.232 120.300 0.077 0.000 2.220 107 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 107 Y C 2.604 178.525 175.900 0.036 0.000 1.129 107 Y CA 1.845 59.995 58.100 0.084 0.000 1.161 107 Y CB -1.117 37.416 38.460 0.122 0.000 0.997 107 Y HN -0.222 nan 8.280 nan 0.000 0.522 108 T N 0.013 114.674 114.554 0.179 0.000 3.010 108 T HA 0.016 4.365 4.350 -0.000 0.000 0.252 108 T C 0.255 174.979 174.700 0.039 0.000 1.047 108 T CA 0.645 62.804 62.100 0.098 0.000 1.140 108 T CB -0.205 68.712 68.868 0.083 0.000 0.885 108 T HN 0.270 nan 8.240 nan 0.000 0.464 109 N N 2.007 120.718 118.700 0.018 0.000 2.746 109 N HA 0.164 4.904 4.740 -0.000 0.000 0.250 109 N C -1.327 174.122 175.510 -0.101 0.000 1.146 109 N CA -0.360 52.673 53.050 -0.029 0.000 0.828 109 N CB 0.525 39.001 38.487 -0.017 0.000 1.158 109 N HN -0.112 nan 8.380 nan 0.000 0.519 110 T N 2.602 117.056 114.554 -0.168 0.000 2.814 110 T HA 0.262 4.612 4.350 -0.000 0.000 0.297 110 T C -2.128 172.268 174.700 -0.508 0.000 0.956 110 T CA -0.522 61.371 62.100 -0.344 0.000 1.123 110 T CB 0.625 69.331 68.868 -0.269 0.000 0.902 110 T HN 0.328 nan 8.240 nan 0.000 0.528 111 P HA 0.143 nan 4.420 nan 0.000 0.269 111 P C 0.843 177.557 177.300 -0.976 0.000 1.215 111 P CA -0.299 62.194 63.100 -1.012 0.000 0.780 111 P CB 0.658 31.264 31.700 -1.824 0.000 0.898 112 E N 2.121 121.905 120.200 -0.692 0.000 2.204 112 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 112 E C 1.174 177.298 176.600 -0.793 0.000 0.990 112 E CA 1.375 57.449 56.400 -0.544 0.000 0.821 112 E CB -0.458 29.083 29.700 -0.264 0.000 0.750 112 E HN 0.628 nan 8.360 nan 0.000 0.477 113 W N -0.120 120.612 121.300 -0.946 0.000 3.047 113 W HA 0.172 4.832 4.660 -0.001 0.000 0.250 113 W C -0.029 176.034 176.519 -0.759 0.000 1.314 113 W CA -0.615 56.006 57.345 -1.207 0.000 1.540 113 W CB -0.563 28.126 29.460 -1.286 0.000 1.127 113 W HN 0.035 nan 8.180 nan 0.000 0.679 114 L N 2.901 123.536 121.223 -0.980 0.000 2.261 114 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 114 L C 0.437 177.147 176.870 -0.267 0.000 1.059 114 L CA -0.100 54.316 54.840 -0.708 0.000 0.816 114 L CB 0.599 41.889 42.059 -1.282 0.000 1.191 114 L HN -0.010 nan 8.230 nan 0.000 0.431 115 G N 3.909 112.752 108.800 0.071 0.000 2.606 115 G HA2 0.362 4.322 3.960 -0.000 0.000 0.262 115 G HA3 0.362 4.322 3.960 -0.000 0.000 0.262 115 G C -0.653 174.430 174.900 0.305 0.000 1.394 115 G CA -0.445 44.833 45.100 0.297 0.000 1.044 115 G HN 0.738 nan 8.290 nan 0.000 0.553 116 E N -0.572 119.813 120.200 0.309 0.000 2.392 116 E HA 0.200 4.550 4.350 -0.000 0.000 0.256 116 E C -0.220 176.492 176.600 0.187 0.000 1.145 116 E CA -0.379 56.182 56.400 0.268 0.000 0.929 116 E CB 1.105 30.935 29.700 0.216 0.000 0.998 116 E HN 0.413 nan 8.360 nan 0.000 0.442 117 E N 0.832 121.030 120.200 -0.002 0.000 2.354 117 E HA -0.052 4.297 4.350 -0.000 0.000 0.269 117 E C -0.686 175.769 176.600 -0.241 0.000 1.036 117 E CA -0.539 55.589 56.400 -0.454 0.000 0.876 117 E CB 0.763 30.142 29.700 -0.535 0.000 1.009 117 E HN 0.436 nan 8.360 nan 0.000 0.416 118 D N 5.698 125.856 120.400 -0.403 0.000 2.346 118 D HA 0.033 4.672 4.640 -0.000 0.000 0.260 118 D C -1.595 174.649 176.300 -0.093 0.000 1.252 118 D CA -2.060 51.788 54.000 -0.253 0.000 0.895 118 D CB 1.255 41.792 40.800 -0.438 0.000 1.097 118 D HN 0.289 nan 8.370 nan 0.000 0.489 119 P HA -0.092 nan 4.420 nan 0.000 0.225 119 P C 0.616 177.846 177.300 -0.118 0.000 1.148 119 P CA 0.635 63.705 63.100 -0.049 0.000 0.779 119 P CB 0.312 32.007 31.700 -0.008 0.000 0.780 120 A N -2.381 120.354 122.820 -0.143 0.000 2.169 120 A HA 0.122 4.442 4.320 -0.000 0.000 0.210 120 A C 0.418 177.540 177.584 -0.770 0.000 1.168 120 A CA -0.088 51.711 52.037 -0.398 0.000 0.813 120 A CB -0.473 18.332 19.000 -0.326 0.000 0.861 120 A HN 0.147 nan 8.150 nan 0.000 0.481 121 W N 0.362 121.599 121.300 -0.105 0.000 2.423 121 W HA 0.408 5.068 4.660 -0.001 0.000 0.286 121 W C -2.938 173.497 176.519 -0.139 0.000 1.001 121 W CA -2.568 54.714 57.345 -0.105 0.000 1.643 121 W CB 0.522 29.925 29.460 -0.095 0.000 1.593 121 W HN 0.001 nan 8.180 nan 0.000 0.403 122 P HA 0.057 nan 4.420 nan 0.000 0.264 122 P C 1.053 178.360 177.300 0.011 0.000 1.183 122 P CA 1.856 64.931 63.100 -0.043 0.000 0.763 122 P CB 0.779 32.453 31.700 -0.044 0.000 0.807 123 G N 1.691 110.449 108.800 -0.070 0.000 2.217 123 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 123 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 123 G C 0.215 175.145 174.900 0.049 0.000 0.990 123 G CA -0.333 44.791 45.100 0.040 0.000 0.627 123 G HN 0.544 nan 8.290 nan 0.000 0.522 124 N N 0.005 118.655 118.700 -0.084 0.000 2.443 124 N HA 0.697 5.436 4.740 -0.000 0.000 0.295 124 N C -1.108 174.193 175.510 -0.349 0.000 1.076 124 N CA -0.154 52.859 53.050 -0.062 0.000 0.919 124 N CB 0.890 39.339 38.487 -0.063 0.000 1.176 124 N HN 0.234 nan 8.380 nan 0.000 0.487 125 Y N 1.057 121.288 120.300 -0.116 0.000 2.373 125 Y HA 0.407 4.956 4.550 -0.001 0.000 0.336 125 Y C -0.369 175.387 175.900 -0.241 0.000 0.979 125 Y CA -0.820 57.208 58.100 -0.118 0.000 1.080 125 Y CB 0.777 39.312 38.460 0.124 0.000 1.190 125 Y HN 0.372 nan 8.280 nan 0.000 0.446 126 F N 2.993 122.900 119.950 -0.071 0.000 2.563 126 F HA 0.352 4.879 4.527 -0.000 0.000 0.363 126 F C 0.548 176.403 175.800 0.091 0.000 1.123 126 F CA -0.352 57.550 58.000 -0.162 0.000 1.307 126 F CB 0.301 38.852 39.000 -0.748 0.000 1.115 126 F HN 0.195 nan 8.300 nan 0.000 0.592 127 V N -0.182 119.893 119.914 0.269 0.000 2.735 127 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 127 V C -0.598 175.461 176.094 -0.058 0.000 1.061 127 V CA -1.597 60.688 62.300 -0.026 0.000 0.913 127 V CB 1.840 33.174 31.823 -0.816 0.000 1.005 127 V HN 0.663 nan 8.190 nan 0.000 0.428 128 K N 3.767 123.723 120.400 -0.739 0.000 2.095 128 K HA 0.146 4.466 4.320 -0.000 0.000 0.258 128 K C 0.424 176.212 176.600 -1.353 0.000 1.120 128 K CA 0.127 55.308 56.287 -1.843 0.000 1.026 128 K CB -0.257 30.911 32.500 -2.221 0.000 1.256 128 K HN 0.941 nan 8.250 nan 0.000 0.360 129 Y N -0.714 119.204 120.300 -0.637 0.000 2.569 129 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 129 Y C 1.373 177.120 175.900 -0.256 0.000 1.144 129 Y CA -0.004 57.925 58.100 -0.286 0.000 1.321 129 Y CB -0.750 37.770 38.460 0.099 0.000 0.982 129 Y HN 0.603 nan 8.280 nan 0.000 0.558 130 W N -1.749 119.312 121.300 -0.397 0.000 3.003 130 W HA 0.272 4.932 4.660 -0.000 0.000 0.257 130 W C -0.417 175.983 176.519 -0.198 0.000 1.308 130 W CA -1.114 56.065 57.345 -0.277 0.000 1.529 130 W CB -0.957 28.317 29.460 -0.310 0.000 1.115 130 W HN -0.180 nan 8.180 nan 0.000 0.659 131 Y N 3.165 123.085 120.300 -0.633 0.000 2.411 131 Y HA 0.052 4.602 4.550 -0.000 0.000 0.333 131 Y C 1.717 177.370 175.900 -0.412 0.000 1.186 131 Y CA -0.220 57.597 58.100 -0.471 0.000 1.381 131 Y CB 0.237 38.378 38.460 -0.533 0.000 1.273 131 Y HN -0.088 nan 8.280 nan 0.000 0.546 132 N N 1.573 120.168 118.700 -0.174 0.000 2.069 132 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 132 N C 1.795 177.155 175.510 -0.250 0.000 1.031 132 N CA 1.577 54.528 53.050 -0.166 0.000 0.852 132 N CB -0.194 38.240 38.487 -0.089 0.000 1.018 132 N HN 0.828 nan 8.380 nan 0.000 0.423 133 E N 0.070 120.095 120.200 -0.291 0.000 2.085 133 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 133 E C 1.898 178.097 176.600 -0.670 0.000 0.994 133 E CA 0.949 57.118 56.400 -0.384 0.000 0.801 133 E CB -0.196 29.333 29.700 -0.284 0.000 0.743 133 E HN 0.511 nan 8.360 nan 0.000 0.453 134 W N 1.574 122.190 121.300 -1.139 0.000 2.379 134 W HA -0.175 4.485 4.660 -0.001 0.000 0.307 134 W C 1.695 177.775 176.519 -0.731 0.000 1.200 134 W CA 1.416 58.101 57.345 -1.100 0.000 1.297 134 W CB -0.095 28.702 29.460 -1.104 0.000 1.140 134 W HN 0.014 nan 8.180 nan 0.000 0.507 135 K N 0.387 120.296 120.400 -0.818 0.000 2.074 135 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 135 K C 1.747 177.712 176.600 -1.058 0.000 1.048 135 K CA 2.192 57.903 56.287 -0.960 0.000 0.926 135 K CB -0.363 31.744 32.500 -0.655 0.000 0.713 135 K HN 0.240 nan 8.250 nan 0.000 0.444 136 E N 0.591 120.447 120.200 -0.574 0.000 2.158 136 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 136 E C 1.970 178.375 176.600 -0.326 0.000 0.982 136 E CA 0.485 56.734 56.400 -0.252 0.000 0.823 136 E CB -0.001 29.655 29.700 -0.073 0.000 0.766 136 E HN 0.233 nan 8.360 nan 0.000 0.468 137 I N 0.492 120.732 120.570 -0.550 0.000 2.127 137 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 137 I C 2.225 177.998 176.117 -0.574 0.000 1.075 137 I CA 1.031 61.974 61.300 -0.596 0.000 1.334 137 I CB -0.243 37.167 38.000 -0.983 0.000 1.040 137 I HN 0.020 nan 8.210 nan 0.000 0.405 138 V N 0.621 119.990 119.914 -0.908 0.000 2.343 138 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 138 V C 2.267 178.106 176.094 -0.426 0.000 1.051 138 V CA 1.895 63.788 62.300 -0.679 0.000 1.036 138 V CB -0.742 30.639 31.823 -0.737 0.000 0.654 138 V HN 0.230 nan 8.190 nan 0.000 0.451 139 F N 1.418 121.134 119.950 -0.391 0.000 2.202 139 F HA -0.181 4.345 4.527 -0.001 0.000 0.301 139 F C 2.787 178.391 175.800 -0.328 0.000 1.082 139 F CA 1.441 59.063 58.000 -0.630 0.000 1.313 139 F CB -1.460 37.117 39.000 -0.705 0.000 1.024 139 F HN 0.328 nan 8.300 nan 0.000 0.495 140 S N -0.910 114.819 115.700 0.049 0.000 2.387 140 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 140 S C 2.068 176.825 174.600 0.262 0.000 1.026 140 S CA 0.780 59.088 58.200 0.179 0.000 0.972 140 S CB -1.231 62.111 63.200 0.238 0.000 0.814 140 S HN 0.348 nan 8.310 nan 0.000 0.477 141 Y N 2.544 122.948 120.300 0.174 0.000 2.145 141 Y HA 0.099 4.649 4.550 -0.000 0.000 0.286 141 Y C 2.082 177.986 175.900 0.008 0.000 1.145 141 Y CA 0.958 59.148 58.100 0.150 0.000 1.148 141 Y CB -0.748 37.758 38.460 0.078 0.000 0.981 141 Y HN 0.232 nan 8.280 nan 0.000 0.507 142 L N -0.176 121.160 121.223 0.189 0.000 2.127 142 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 142 L C 2.197 179.232 176.870 0.275 0.000 1.089 142 L CA 1.723 56.654 54.840 0.153 0.000 0.757 142 L CB -0.631 41.472 42.059 0.073 0.000 0.899 142 L HN 0.181 nan 8.230 nan 0.000 0.434 143 D N 0.287 120.861 120.400 0.290 0.000 2.117 143 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 143 D C 2.310 178.733 176.300 0.205 0.000 0.987 143 D CA 1.366 55.545 54.000 0.298 0.000 0.829 143 D CB 0.153 41.109 40.800 0.260 0.000 0.961 143 D HN 0.156 nan 8.370 nan 0.000 0.460 144 R N -0.310 120.296 120.500 0.175 0.000 2.066 144 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 144 R C 2.502 178.982 176.300 0.299 0.000 1.131 144 R CA 0.966 57.175 56.100 0.181 0.000 0.955 144 R CB -0.437 29.933 30.300 0.118 0.000 0.851 144 R HN 0.114 nan 8.270 nan 0.000 0.432 145 V N 1.709 121.830 119.914 0.345 0.000 2.287 145 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 145 V C 2.282 178.601 176.094 0.374 0.000 1.053 145 V CA 1.857 64.392 62.300 0.391 0.000 1.027 145 V CB -0.418 31.524 31.823 0.199 0.000 0.646 145 V HN 0.270 nan 8.190 nan 0.000 0.447 146 I N 0.029 120.759 120.570 0.267 0.000 2.179 146 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 146 I C 2.236 178.459 176.117 0.177 0.000 1.088 146 I CA 1.745 63.171 61.300 0.210 0.000 1.357 146 I CB -0.502 37.597 38.000 0.164 0.000 1.051 146 I HN 0.302 nan 8.210 nan 0.000 0.409 147 D N 0.344 120.843 120.400 0.165 0.000 2.219 147 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 147 D C 2.219 178.593 176.300 0.123 0.000 0.970 147 D CA 0.967 55.040 54.000 0.121 0.000 0.851 147 D CB -0.191 40.670 40.800 0.102 0.000 0.943 147 D HN 0.431 nan 8.370 nan 0.000 0.488 148 Q N -0.713 119.201 119.800 0.189 0.000 2.224 148 Q HA 0.038 4.378 4.340 -0.000 0.000 0.203 148 Q C 1.234 177.255 176.000 0.036 0.000 0.970 148 Q CA 1.096 56.990 55.803 0.152 0.000 0.865 148 Q CB 0.230 29.152 28.738 0.306 0.000 0.922 148 Q HN 0.356 nan 8.270 nan 0.000 0.445 149 G N -0.453 108.396 108.800 0.081 0.000 2.148 149 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.203 149 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.203 149 G C -0.223 174.675 174.900 -0.003 0.000 0.993 149 G CA -0.571 44.537 45.100 0.014 0.000 0.661 149 G HN 0.181 nan 8.290 nan 0.000 0.518 150 F N 0.737 120.736 119.950 0.082 0.000 2.563 150 F HA 0.401 4.927 4.527 -0.000 0.000 0.363 150 F C 1.709 177.554 175.800 0.074 0.000 1.123 150 F CA 0.336 58.385 58.000 0.081 0.000 1.307 150 F CB 0.835 39.904 39.000 0.115 0.000 1.115 150 F HN -0.156 nan 8.300 nan 0.000 0.592 151 K N 1.638 122.212 120.400 0.290 0.000 2.353 151 K HA 0.322 4.641 4.320 -0.000 0.000 0.195 151 K C 0.557 177.271 176.600 0.191 0.000 1.031 151 K CA 0.285 56.686 56.287 0.191 0.000 1.079 151 K CB 0.446 33.030 32.500 0.140 0.000 0.857 151 K HN 0.747 nan 8.250 nan 0.000 0.535 152 G N 1.111 110.040 108.800 0.216 0.000 2.660 152 G HA2 0.587 4.547 3.960 -0.000 0.000 0.290 152 G HA3 0.587 4.547 3.960 -0.000 0.000 0.290 152 G C -1.426 173.531 174.900 0.095 0.000 1.432 152 G CA -0.838 44.354 45.100 0.154 0.000 0.807 152 G HN 0.072 nan 8.290 nan 0.000 0.485 153 I N -2.152 118.443 120.570 0.042 0.000 2.647 153 I HA 0.756 4.926 4.170 -0.000 0.000 0.295 153 I C -1.867 174.247 176.117 -0.004 0.000 1.078 153 I CA -1.297 59.984 61.300 -0.032 0.000 1.048 153 I CB 2.669 40.612 38.000 -0.095 0.000 1.239 153 I HN 0.480 nan 8.210 nan 0.000 0.421 154 Y N 6.350 126.544 120.300 -0.176 0.000 2.326 154 Y HA 0.653 5.203 4.550 -0.000 0.000 0.331 154 Y C -1.539 174.191 175.900 -0.284 0.000 0.962 154 Y CA -0.740 57.251 58.100 -0.182 0.000 1.167 154 Y CB 1.547 39.967 38.460 -0.067 0.000 1.148 154 Y HN 0.551 nan 8.280 nan 0.000 0.463 155 L N 6.332 127.317 121.223 -0.396 0.000 2.277 155 L HA 0.358 4.697 4.340 -0.000 0.000 0.284 155 L C -0.612 176.027 176.870 -0.385 0.000 1.028 155 L CA -0.650 53.946 54.840 -0.407 0.000 0.835 155 L CB 0.957 42.763 42.059 -0.420 0.000 1.215 155 L HN 0.592 nan 8.230 nan 0.000 0.425 156 D N 3.941 124.133 120.400 -0.347 0.000 2.225 156 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 156 D C 0.310 176.550 176.300 -0.100 0.000 1.052 156 D CA -0.051 53.844 54.000 -0.175 0.000 0.909 156 D CB 0.808 41.551 40.800 -0.094 0.000 1.186 156 D HN 0.275 nan 8.370 nan 0.000 0.431 157 R N 2.762 123.253 120.500 -0.014 0.000 3.532 157 R HA -0.137 4.203 4.340 -0.000 0.000 0.284 157 R C 1.018 177.346 176.300 0.047 0.000 1.140 157 R CA 0.080 56.206 56.100 0.045 0.000 0.768 157 R CB -2.451 27.882 30.300 0.056 0.000 1.252 157 R HN 0.543 nan 8.270 nan 0.000 0.454 158 I N 1.077 121.656 120.570 0.015 0.000 2.236 158 I HA -0.266 3.904 4.170 -0.000 0.000 0.249 158 I C 2.074 178.326 176.117 0.225 0.000 1.102 158 I CA 2.375 63.717 61.300 0.070 0.000 1.365 158 I CB -0.938 37.112 38.000 0.084 0.000 1.051 158 I HN 0.258 nan 8.210 nan 0.000 0.420 159 D N -0.186 120.320 120.400 0.176 0.000 2.371 159 D HA -0.075 4.565 4.640 -0.000 0.000 0.234 159 D C 1.684 178.029 176.300 0.075 0.000 1.049 159 D CA 0.393 54.446 54.000 0.088 0.000 0.907 159 D CB -0.457 40.373 40.800 0.050 0.000 0.891 159 D HN 0.103 nan 8.370 nan 0.000 0.531 160 S N -0.162 115.670 115.700 0.220 0.000 2.442 160 S HA -0.088 4.382 4.470 -0.000 0.000 0.236 160 S C 1.312 176.261 174.600 0.582 0.000 1.007 160 S CA 0.788 59.223 58.200 0.392 0.000 0.965 160 S CB -0.671 62.862 63.200 0.554 0.000 0.773 160 S HN 0.597 nan 8.310 nan 0.000 0.504 161 F N 2.700 122.895 119.950 0.409 0.000 2.120 161 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 161 F C 1.977 177.936 175.800 0.265 0.000 1.095 161 F CA 1.401 59.648 58.000 0.411 0.000 1.249 161 F CB -0.605 38.522 39.000 0.213 0.000 0.995 161 F HN 0.064 nan 8.300 nan 0.000 0.480 162 E N 0.012 119.778 120.200 -0.724 0.000 2.107 162 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 162 E C 2.069 178.543 176.600 -0.210 0.000 0.982 162 E CA 1.421 57.497 56.400 -0.541 0.000 0.809 162 E CB -1.069 28.281 29.700 -0.583 0.000 0.756 162 E HN 0.668 nan 8.360 nan 0.000 0.459 163 Y N 0.396 120.530 120.300 -0.276 0.000 2.053 163 Y HA -0.281 4.269 4.550 -0.000 0.000 0.277 163 Y C 2.017 177.667 175.900 -0.417 0.000 1.159 163 Y CA 2.035 59.849 58.100 -0.477 0.000 1.125 163 Y CB -0.724 37.241 38.460 -0.825 0.000 0.969 163 Y HN 0.008 nan 8.280 nan 0.000 0.492 164 W N -0.189 121.085 121.300 -0.045 0.000 2.402 164 W HA -0.049 4.610 4.660 -0.000 0.000 0.286 164 W C 2.664 179.103 176.519 -0.133 0.000 1.221 164 W CA 1.240 58.537 57.345 -0.080 0.000 1.257 164 W CB -0.635 28.982 29.460 0.261 0.000 1.120 164 W HN 0.181 nan 8.180 nan 0.000 0.551 165 A N 0.300 123.180 122.820 0.099 0.000 1.877 165 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 165 A C 1.867 179.407 177.584 -0.072 0.000 1.186 165 A CA 1.693 53.740 52.037 0.017 0.000 0.620 165 A CB -0.851 18.165 19.000 0.027 0.000 0.822 165 A HN 0.396 nan 8.150 nan 0.000 0.443 166 Q N -0.713 118.988 119.800 -0.165 0.000 2.224 166 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 166 Q C 1.422 177.282 176.000 -0.233 0.000 0.970 166 Q CA 1.092 56.780 55.803 -0.192 0.000 0.865 166 Q CB -0.051 28.554 28.738 -0.221 0.000 0.922 166 Q HN 0.581 nan 8.270 nan 0.000 0.445 167 E N -0.606 119.390 120.200 -0.340 0.000 2.482 167 E HA -0.020 4.329 4.350 -0.000 0.000 0.196 167 E C 1.043 177.581 176.600 -0.103 0.000 1.047 167 E CA 0.719 56.944 56.400 -0.292 0.000 0.869 167 E CB 0.333 29.752 29.700 -0.468 0.000 0.836 167 E HN 0.505 nan 8.360 nan 0.000 0.520 168 G N 0.978 109.743 108.800 -0.059 0.000 2.153 168 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 168 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 168 G C 1.106 176.024 174.900 0.029 0.000 0.994 168 G CA 0.536 45.628 45.100 -0.013 0.000 0.698 168 G HN 0.280 nan 8.290 nan 0.000 0.521 169 V N 0.298 120.264 119.914 0.087 0.000 2.535 169 V HA 0.282 4.401 4.120 -0.000 0.000 0.246 169 V C 1.508 177.642 176.094 0.066 0.000 1.045 169 V CA 2.124 64.512 62.300 0.147 0.000 1.058 169 V CB -0.305 31.746 31.823 0.379 0.000 0.689 169 V HN 0.798 nan 8.190 nan 0.000 0.461 170 I N -3.512 117.066 120.570 0.013 0.000 3.195 170 I HA 0.618 4.788 4.170 -0.000 0.000 0.313 170 I C -0.015 176.052 176.117 -0.082 0.000 1.237 170 I CA -0.798 60.439 61.300 -0.104 0.000 0.963 170 I CB 2.006 39.811 38.000 -0.324 0.000 1.278 170 I HN 0.013 nan 8.210 nan 0.000 0.460 171 S N 1.635 117.271 115.700 -0.106 0.000 2.584 171 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 171 S C 0.958 175.510 174.600 -0.079 0.000 1.346 171 S CA -0.051 58.106 58.200 -0.071 0.000 1.018 171 S CB 1.324 64.484 63.200 -0.066 0.000 0.899 171 S HN 0.922 nan 8.310 nan 0.000 0.542 172 R N 0.976 121.453 120.500 -0.039 0.000 2.092 172 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 172 R C 2.622 178.745 176.300 -0.295 0.000 1.119 172 R CA 1.486 57.562 56.100 -0.040 0.000 0.970 172 R CB -0.295 30.046 30.300 0.067 0.000 0.864 172 R HN 0.859 nan 8.270 nan 0.000 0.440 173 R N -0.305 120.020 120.500 -0.291 0.000 2.081 173 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 173 R C 2.326 178.418 176.300 -0.348 0.000 1.131 173 R CA 1.908 57.738 56.100 -0.449 0.000 0.960 173 R CB -0.399 29.880 30.300 -0.035 0.000 0.856 173 R HN 0.183 nan 8.270 nan 0.000 0.436 174 S N -0.259 115.301 115.700 -0.233 0.000 2.368 174 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 174 S C 1.978 176.403 174.600 -0.291 0.000 1.030 174 S CA 1.295 59.344 58.200 -0.253 0.000 0.999 174 S CB -0.276 62.760 63.200 -0.273 0.000 0.844 174 S HN 0.540 nan 8.310 nan 0.000 0.459 175 A N 1.414 124.091 122.820 -0.239 0.000 1.902 175 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 175 A C 2.494 180.108 177.584 0.050 0.000 1.181 175 A CA 1.909 53.909 52.037 -0.062 0.000 0.623 175 A CB -1.462 17.644 19.000 0.177 0.000 0.818 175 A HN 0.779 nan 8.150 nan 0.000 0.443 176 A N -0.310 122.354 122.820 -0.260 0.000 1.858 176 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 176 A C 2.224 179.641 177.584 -0.279 0.000 1.190 176 A CA 1.632 53.308 52.037 -0.602 0.000 0.617 176 A CB -0.505 17.766 19.000 -1.215 0.000 0.827 176 A HN 0.386 nan 8.150 nan 0.000 0.443 177 R N 0.552 120.919 120.500 -0.220 0.000 2.083 177 R HA -0.046 4.294 4.340 -0.000 0.000 0.237 177 R C 0.901 177.206 176.300 0.008 0.000 1.137 177 R CA 1.136 57.192 56.100 -0.073 0.000 0.951 177 R CB -0.850 29.410 30.300 -0.067 0.000 0.851 177 R HN 0.589 nan 8.270 nan 0.000 0.434 181 N N 1.666 120.445 118.700 0.132 0.000 2.104 181 N HA -0.169 4.570 4.740 -0.000 0.000 0.190 181 N C 1.613 177.274 175.510 0.252 0.000 1.024 181 N CA 1.825 54.970 53.050 0.159 0.000 0.853 181 N CB -0.372 38.201 38.487 0.143 0.000 1.008 181 N HN 0.317 nan 8.380 nan 0.000 0.424 182 F N 1.794 121.809 119.950 0.110 0.000 2.134 182 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 182 F C 2.087 177.922 175.800 0.059 0.000 1.097 182 F CA 0.624 58.691 58.000 0.111 0.000 1.264 182 F CB -0.639 38.450 39.000 0.149 0.000 1.001 182 F HN -0.209 nan 8.300 nan 0.000 0.479 183 V N 0.742 120.611 119.914 -0.075 0.000 2.407 183 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 183 V C 2.557 178.603 176.094 -0.081 0.000 1.055 183 V CA 1.852 64.026 62.300 -0.210 0.000 1.049 183 V CB -0.813 30.897 31.823 -0.189 0.000 0.662 183 V HN 0.339 nan 8.190 nan 0.000 0.455 184 L N -0.513 120.720 121.223 0.017 0.000 2.156 184 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 184 L C 2.504 179.418 176.870 0.074 0.000 1.095 184 L CA 1.367 56.230 54.840 0.039 0.000 0.770 184 L CB -0.547 41.545 42.059 0.055 0.000 0.914 184 L HN 0.356 nan 8.230 nan 0.000 0.439 185 E N 0.450 120.737 120.200 0.146 0.000 2.072 185 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 185 E C 2.294 179.037 176.600 0.238 0.000 0.985 185 E CA 1.083 57.615 56.400 0.220 0.000 0.801 185 E CB -0.062 29.892 29.700 0.424 0.000 0.750 185 E HN 0.421 nan 8.360 nan 0.000 0.452 186 I N 1.218 121.907 120.570 0.198 0.000 2.163 186 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 186 I C 2.539 178.714 176.117 0.097 0.000 1.085 186 I CA 1.115 62.493 61.300 0.129 0.000 1.347 186 I CB -0.332 37.550 38.000 -0.198 0.000 1.044 186 I HN 0.114 nan 8.210 nan 0.000 0.408 187 A N 0.031 122.866 122.820 0.026 0.000 1.883 187 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 187 A C 2.356 179.965 177.584 0.042 0.000 1.186 187 A CA 1.828 53.876 52.037 0.019 0.000 0.624 187 A CB -0.620 18.375 19.000 -0.009 0.000 0.822 187 A HN 0.438 nan 8.150 nan 0.000 0.444 188 E N -1.134 119.094 120.200 0.047 0.000 2.077 188 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 188 E C 1.808 178.413 176.600 0.008 0.000 0.989 188 E CA 1.634 58.047 56.400 0.021 0.000 0.800 188 E CB -0.366 29.344 29.700 0.016 0.000 0.746 188 E HN 0.719 nan 8.360 nan 0.000 0.452 189 Y N 1.261 121.503 120.300 -0.096 0.000 2.070 189 Y HA -0.269 4.281 4.550 -0.001 0.000 0.280 189 Y C 2.429 178.296 175.900 -0.056 0.000 1.148 189 Y CA 2.601 60.620 58.100 -0.134 0.000 1.125 189 Y CB -0.472 37.864 38.460 -0.206 0.000 0.975 189 Y HN 0.006 nan 8.280 nan 0.000 0.492 190 V N -0.917 119.096 119.914 0.166 0.000 2.427 190 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 190 V C 2.027 178.117 176.094 -0.006 0.000 1.051 190 V CA 1.986 64.340 62.300 0.089 0.000 1.048 190 V CB -0.747 31.160 31.823 0.140 0.000 0.666 190 V HN 0.338 nan 8.190 nan 0.000 0.456 191 R N 0.141 120.638 120.500 -0.006 0.000 2.276 191 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 191 R C 2.285 178.558 176.300 -0.045 0.000 1.017 191 R CA 0.994 57.086 56.100 -0.013 0.000 1.010 191 R CB -0.204 30.097 30.300 0.001 0.000 0.900 191 R HN 0.697 nan 8.270 nan 0.000 0.469 192 E N 0.833 120.977 120.200 -0.093 0.000 2.077 192 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 192 E C 1.813 178.347 176.600 -0.110 0.000 0.989 192 E CA 1.078 57.406 56.400 -0.121 0.000 0.800 192 E CB 0.289 29.871 29.700 -0.197 0.000 0.746 192 E HN 0.168 nan 8.360 nan 0.000 0.452 193 R N -0.332 120.093 120.500 -0.125 0.000 2.112 193 R HA 0.102 4.442 4.340 -0.000 0.000 0.216 193 R C 0.342 176.624 176.300 -0.030 0.000 1.080 193 R CA 0.601 56.650 56.100 -0.085 0.000 0.996 193 R CB 0.349 30.589 30.300 -0.099 0.000 0.902 193 R HN -0.116 nan 8.270 nan 0.000 0.449 194 K N 0.475 120.868 120.400 -0.012 0.000 2.814 194 K HA 0.258 4.578 4.320 -0.000 0.000 0.205 194 K C -2.320 174.294 176.600 0.023 0.000 1.093 194 K CA -1.631 54.668 56.287 0.020 0.000 1.035 194 K CB 2.048 34.576 32.500 0.047 0.000 1.220 194 K HN -0.178 nan 8.250 nan 0.000 0.576 195 P HA -0.132 nan 4.420 nan 0.000 0.219 195 P C -0.019 177.301 177.300 0.033 0.000 1.146 195 P CA 1.221 64.331 63.100 0.017 0.000 0.808 195 P CB 0.419 32.126 31.700 0.011 0.000 0.779 199 I N 3.804 124.381 120.570 0.011 0.000 2.439 199 I HA 0.511 4.681 4.170 -0.000 0.000 0.285 199 I C -0.889 175.113 176.117 -0.191 0.000 1.021 199 I CA -0.302 60.945 61.300 -0.088 0.000 1.091 199 I CB 2.100 40.035 38.000 -0.107 0.000 1.242 199 I HN 0.388 nan 8.210 nan 0.000 0.439 200 I N 7.975 128.395 120.570 -0.250 0.000 2.493 200 I HA 0.341 4.510 4.170 -0.000 0.000 0.279 200 I C -2.555 173.166 176.117 -0.660 0.000 1.045 200 I CA -1.816 59.244 61.300 -0.401 0.000 1.106 200 I CB 1.557 39.444 38.000 -0.188 0.000 1.216 200 I HN 0.217 nan 8.210 nan 0.000 0.459 201 P HA 0.100 nan 4.420 nan 0.000 0.271 201 P C -1.030 175.642 177.300 -1.048 0.000 1.218 201 P CA -0.346 62.095 63.100 -1.098 0.000 0.780 201 P CB 0.635 31.364 31.700 -1.617 0.000 0.901 202 Q N 3.094 122.485 119.800 -0.682 0.000 2.333 202 Q HA 0.240 4.580 4.340 -0.000 0.000 0.265 202 Q C -0.491 175.486 176.000 -0.038 0.000 0.989 202 Q CA -0.434 55.123 55.803 -0.409 0.000 0.842 202 Q CB 0.342 28.841 28.738 -0.398 0.000 1.262 202 Q HN 0.397 nan 8.270 nan 0.000 0.451 203 N N 2.168 120.985 118.700 0.196 0.000 5.925 203 N HA -0.252 4.488 4.740 -0.000 0.000 0.361 203 N C 0.416 176.150 175.510 0.374 0.000 0.922 203 N CA 1.592 54.806 53.050 0.273 0.000 1.177 203 N CB -1.053 37.541 38.487 0.178 0.000 0.806 203 N HN 1.096 nan 8.380 nan 0.000 0.456 204 G N 0.056 109.012 108.800 0.259 0.000 2.225 204 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 204 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 204 G C 0.957 176.020 174.900 0.272 0.000 1.024 204 G CA 1.490 46.787 45.100 0.328 0.000 0.784 204 G HN 0.916 nan 8.290 nan 0.000 0.507 205 E N 1.307 121.499 120.200 -0.014 0.000 2.268 205 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 205 E C 1.913 178.019 176.600 -0.824 0.000 0.995 205 E CA 1.256 57.287 56.400 -0.614 0.000 0.836 205 E CB -0.637 28.542 29.700 -0.869 0.000 0.763 205 E HN 0.699 nan 8.360 nan 0.000 0.491 206 N N 1.841 120.094 118.700 -0.745 0.000 2.520 206 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 206 N C 1.935 177.342 175.510 -0.173 0.000 1.068 206 N CA 0.551 53.116 53.050 -0.810 0.000 0.911 206 N CB -0.731 37.538 38.487 -0.363 0.000 0.961 206 N HN 0.300 nan 8.380 nan 0.000 0.446 207 I N 0.666 121.218 120.570 -0.029 0.000 2.530 207 I HA -0.188 3.981 4.170 -0.000 0.000 0.257 207 I C 1.714 177.829 176.117 -0.003 0.000 1.179 207 I CA 0.709 61.941 61.300 -0.112 0.000 1.440 207 I CB 0.076 37.933 38.000 -0.238 0.000 1.087 207 I HN 0.093 nan 8.210 nan 0.000 0.440 208 L N 0.017 121.187 121.223 -0.087 0.000 2.362 208 L HA -0.185 4.155 4.340 -0.000 0.000 0.219 208 L C 1.768 178.651 176.870 0.022 0.000 1.134 208 L CA 0.520 55.352 54.840 -0.015 0.000 0.807 208 L CB -0.748 41.280 42.059 -0.052 0.000 0.927 208 L HN 0.204 nan 8.230 nan 0.000 0.447 209 D N 0.460 120.863 120.400 0.005 0.000 2.190 209 D HA -0.203 4.437 4.640 -0.000 0.000 0.200 209 D C 1.617 177.653 176.300 -0.441 0.000 0.992 209 D CA 1.676 55.550 54.000 -0.210 0.000 0.854 209 D CB -0.114 40.471 40.800 -0.359 0.000 0.936 209 D HN 0.342 nan 8.370 nan 0.000 0.462 210 F N -0.208 119.722 119.950 -0.033 0.000 2.695 210 F HA 0.172 4.699 4.527 -0.001 0.000 0.303 210 F C 0.710 176.489 175.800 -0.035 0.000 1.091 210 F CA -0.624 57.349 58.000 -0.044 0.000 1.300 210 F CB 0.230 39.176 39.000 -0.091 0.000 1.071 210 F HN -0.284 nan 8.300 nan 0.000 0.578 211 D N 0.661 121.113 120.400 0.086 0.000 2.256 211 D HA 0.034 4.674 4.640 -0.000 0.000 0.250 211 D C 0.808 177.130 176.300 0.036 0.000 1.093 211 D CA -0.233 53.806 54.000 0.065 0.000 0.882 211 D CB 0.945 41.782 40.800 0.061 0.000 1.185 211 D HN 0.120 nan 8.370 nan 0.000 0.437 212 D N 2.318 122.739 120.400 0.035 0.000 2.349 212 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 212 D C 1.355 177.663 176.300 0.015 0.000 1.029 212 D CA 0.687 54.699 54.000 0.020 0.000 0.879 212 D CB 0.129 40.941 40.800 0.021 0.000 0.906 212 D HN 0.589 nan 8.370 nan 0.000 0.528 213 G N 0.052 108.865 108.800 0.022 0.000 2.380 213 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.197 213 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.197 213 G C 0.975 175.891 174.900 0.027 0.000 1.001 213 G CA 0.324 45.435 45.100 0.019 0.000 0.668 213 G HN 0.394 nan 8.290 nan 0.000 0.483 214 Q N -0.240 119.578 119.800 0.031 0.000 2.046 214 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 214 Q C 2.548 178.573 176.000 0.042 0.000 0.975 214 Q CA 1.876 57.697 55.803 0.031 0.000 0.836 214 Q CB -0.125 28.631 28.738 0.029 0.000 0.896 214 Q HN 0.636 nan 8.270 nan 0.000 0.428 215 L N 0.761 122.020 121.223 0.060 0.000 2.017 215 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 215 L C 2.256 179.196 176.870 0.117 0.000 1.073 215 L CA 2.252 57.142 54.840 0.083 0.000 0.745 215 L CB -0.943 41.184 42.059 0.114 0.000 0.894 215 L HN 0.255 nan 8.230 nan 0.000 0.432 216 A N -1.544 121.347 122.820 0.119 0.000 1.948 216 A HA -0.272 4.047 4.320 -0.000 0.000 0.220 216 A C 2.554 180.182 177.584 0.073 0.000 1.177 216 A CA 2.170 54.277 52.037 0.116 0.000 0.636 216 A CB -1.108 17.928 19.000 0.059 0.000 0.815 216 A HN 0.569 nan 8.150 nan 0.000 0.449 217 S N -1.644 114.082 115.700 0.044 0.000 2.414 217 S HA -0.074 4.395 4.470 -0.000 0.000 0.227 217 S C 1.926 176.535 174.600 0.015 0.000 1.022 217 S CA 1.763 59.975 58.200 0.020 0.000 0.958 217 S CB -0.436 62.770 63.200 0.011 0.000 0.797 217 S HN 0.585 nan 8.310 nan 0.000 0.493 218 T N 2.264 116.830 114.554 0.020 0.000 2.896 218 T HA 0.105 4.455 4.350 -0.000 0.000 0.263 218 T C 0.852 175.543 174.700 -0.015 0.000 1.050 218 T CA 0.872 62.974 62.100 0.003 0.000 1.140 218 T CB -0.401 68.468 68.868 0.002 0.000 0.877 218 T HN 0.500 nan 8.240 nan 0.000 0.457 219 V N 0.646 120.550 119.914 -0.018 0.000 3.139 219 V HA 0.229 4.349 4.120 -0.000 0.000 0.307 219 V C 1.008 177.054 176.094 -0.079 0.000 1.095 219 V CA -0.102 62.154 62.300 -0.074 0.000 1.160 219 V CB 0.954 32.730 31.823 -0.078 0.000 1.003 219 V HN 0.172 nan 8.190 nan 0.000 0.489 220 S N 2.161 117.778 115.700 -0.138 0.000 2.470 220 S HA 0.494 4.963 4.470 -0.000 0.000 0.222 220 S C 0.720 174.996 174.600 -0.540 0.000 1.024 220 S CA 0.601 58.706 58.200 -0.157 0.000 0.931 220 S CB 0.208 63.409 63.200 0.002 0.000 0.791 220 S HN 1.594 nan 8.310 nan 0.000 0.513 221 G N -0.347 108.092 108.800 -0.602 0.000 2.430 221 G HA2 0.432 4.392 3.960 -0.000 0.000 0.300 221 G HA3 0.432 4.392 3.960 -0.000 0.000 0.300 221 G C -2.455 172.264 174.900 -0.301 0.000 1.330 221 G CA -0.694 43.923 45.100 -0.806 0.000 0.813 221 G HN 0.146 nan 8.290 nan 0.000 0.487 222 W N 0.254 121.349 121.300 -0.341 0.000 3.138 222 W HA 0.709 5.368 4.660 -0.001 0.000 0.331 222 W C -0.597 175.796 176.519 -0.209 0.000 1.166 222 W CA -0.434 56.771 57.345 -0.234 0.000 1.212 222 W CB 2.206 31.573 29.460 -0.154 0.000 1.399 222 W HN 0.966 nan 8.180 nan 0.000 0.514 223 A N 3.391 126.168 122.820 -0.072 0.000 2.340 223 A HA 0.835 5.154 4.320 -0.000 0.000 0.331 223 A C -1.015 176.638 177.584 0.115 0.000 1.140 223 A CA -0.539 51.451 52.037 -0.078 0.000 0.801 223 A CB 1.518 20.326 19.000 -0.320 0.000 1.234 223 A HN 0.824 nan 8.150 nan 0.000 0.469 224 V N -0.739 119.266 119.914 0.152 0.000 2.888 224 V HA 0.695 4.815 4.120 -0.000 0.000 0.309 224 V C -0.819 175.430 176.094 0.257 0.000 1.114 224 V CA -0.798 61.618 62.300 0.194 0.000 0.940 224 V CB 1.498 33.406 31.823 0.141 0.000 1.021 224 V HN 0.909 nan 8.190 nan 0.000 0.426 225 E N 2.003 122.371 120.200 0.281 0.000 2.204 225 E HA 0.537 4.887 4.350 -0.000 0.000 0.276 225 E C -0.602 176.160 176.600 0.269 0.000 0.974 225 E CA -0.570 56.039 56.400 0.348 0.000 0.815 225 E CB 1.120 31.103 29.700 0.471 0.000 1.119 225 E HN 0.978 nan 8.360 nan 0.000 0.393 226 N N 1.548 120.413 118.700 0.274 0.000 2.753 226 N HA -0.213 4.527 4.740 -0.000 0.000 0.252 226 N C -0.101 175.471 175.510 0.105 0.000 1.071 226 N CA -0.160 53.022 53.050 0.219 0.000 0.690 226 N CB -0.728 37.891 38.487 0.219 0.000 0.906 226 N HN 0.331 nan 8.380 nan 0.000 0.552 227 L N -1.106 120.148 121.223 0.052 0.000 2.221 227 L HA 0.350 4.689 4.340 -0.000 0.000 0.202 227 L C 1.053 177.625 176.870 -0.497 0.000 1.074 227 L CA 1.595 56.283 54.840 -0.254 0.000 0.795 227 L CB 0.062 41.899 42.059 -0.370 0.000 0.960 227 L HN 0.395 nan 8.230 nan 0.000 0.458 228 F N -2.599 117.459 119.950 0.180 0.000 2.680 228 F HA 0.297 4.824 4.527 -0.000 0.000 0.290 228 F C -0.110 175.568 175.800 -0.203 0.000 1.114 228 F CA -0.408 57.615 58.000 0.039 0.000 1.333 228 F CB 0.095 39.214 39.000 0.198 0.000 1.091 228 F HN -0.232 nan 8.300 nan 0.000 0.606 229 Y N -0.099 120.337 120.300 0.228 0.000 2.492 229 Y HA 0.548 5.098 4.550 -0.000 0.000 0.346 229 Y C -0.970 174.999 175.900 0.115 0.000 0.997 229 Y CA -1.430 56.756 58.100 0.143 0.000 1.025 229 Y CB 1.906 40.425 38.460 0.097 0.000 1.263 229 Y HN -0.316 nan 8.280 nan 0.000 0.454 230 L N 4.942 126.312 121.223 0.245 0.000 2.272 230 L HA 0.424 4.763 4.340 -0.000 0.000 0.284 230 L C 0.082 177.066 176.870 0.190 0.000 1.045 230 L CA -0.028 54.929 54.840 0.195 0.000 0.842 230 L CB -0.672 41.465 42.059 0.129 0.000 1.224 230 L HN 0.792 nan 8.230 nan 0.000 0.430 231 K N 1.112 121.633 120.400 0.203 0.000 1.795 231 K HA -0.327 3.993 4.320 -0.000 0.000 0.138 231 K C 0.921 177.596 176.600 0.125 0.000 1.027 231 K CA 2.260 58.639 56.287 0.153 0.000 0.303 231 K CB -1.504 31.049 32.500 0.088 0.000 0.699 231 K HN 0.719 nan 8.250 nan 0.000 0.789 232 T N -0.324 114.289 114.554 0.099 0.000 3.086 232 T HA 0.286 4.636 4.350 -0.000 0.000 0.250 232 T C 0.612 175.447 174.700 0.226 0.000 1.074 232 T CA -0.187 61.958 62.100 0.075 0.000 0.988 232 T CB 0.077 68.962 68.868 0.029 0.000 0.988 232 T HN 0.226 nan 8.240 nan 0.000 0.530 233 I N 3.491 124.217 120.570 0.261 0.000 2.321 233 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 233 I C -2.637 173.627 176.117 0.244 0.000 0.998 233 I CA -3.642 57.794 61.300 0.226 0.000 1.227 233 I CB 1.078 39.153 38.000 0.125 0.000 1.368 233 I HN -0.050 nan 8.210 nan 0.000 0.466 234 P HA 0.239 nan 4.420 nan 0.000 0.271 234 P C -0.185 177.054 177.300 -0.103 0.000 1.216 234 P CA -0.298 62.654 63.100 -0.246 0.000 0.776 234 P CB 0.800 32.343 31.700 -0.262 0.000 0.881 235 L N 1.688 122.839 121.223 -0.120 0.000 2.453 235 L HA 0.201 4.541 4.340 -0.000 0.000 0.261 235 L C 1.170 178.023 176.870 -0.028 0.000 1.179 235 L CA -0.422 54.396 54.840 -0.037 0.000 0.813 235 L CB 0.018 42.061 42.059 -0.027 0.000 1.110 235 L HN 0.367 nan 8.230 nan 0.000 0.466 236 E N 0.700 120.897 120.200 -0.004 0.000 2.392 236 E HA -0.049 4.301 4.350 -0.000 0.000 0.264 236 E C 0.655 177.261 176.600 0.009 0.000 1.024 236 E CA 0.021 56.424 56.400 0.005 0.000 0.903 236 E CB 0.777 30.484 29.700 0.012 0.000 0.963 236 E HN 0.487 nan 8.360 nan 0.000 0.432 237 E N 2.219 122.431 120.200 0.020 0.000 2.097 237 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 237 E C 1.248 177.863 176.600 0.026 0.000 1.000 237 E CA 1.002 57.422 56.400 0.033 0.000 0.804 237 E CB 0.053 29.776 29.700 0.039 0.000 0.740 237 E HN 0.411 nan 8.360 nan 0.000 0.454 238 N N 0.580 119.292 118.700 0.020 0.000 2.309 238 N HA -0.142 4.597 4.740 -0.000 0.000 0.182 238 N C 1.629 177.147 175.510 0.014 0.000 1.018 238 N CA 0.681 53.741 53.050 0.017 0.000 0.876 238 N CB -0.076 38.421 38.487 0.017 0.000 0.972 238 N HN 0.290 nan 8.380 nan 0.000 0.434 239 E N 0.237 120.443 120.200 0.011 0.000 2.028 239 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 239 E C 1.360 177.954 176.600 -0.011 0.000 0.988 239 E CA 1.251 57.656 56.400 0.008 0.000 0.799 239 E CB 0.136 29.840 29.700 0.006 0.000 0.755 239 E HN 0.184 nan 8.360 nan 0.000 0.447 240 T N 0.936 115.469 114.554 -0.035 0.000 2.652 240 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 240 T C 1.756 176.422 174.700 -0.055 0.000 1.039 240 T CA 1.654 63.696 62.100 -0.097 0.000 1.153 240 T CB -0.176 68.629 68.868 -0.105 0.000 0.863 240 T HN 0.120 nan 8.240 nan 0.000 0.428 241 K N 0.880 121.277 120.400 -0.005 0.000 2.044 241 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 241 K C 2.764 179.365 176.600 0.001 0.000 1.049 241 K CA 1.572 57.865 56.287 0.010 0.000 0.927 241 K CB -0.268 32.245 32.500 0.022 0.000 0.713 241 K HN 0.132 nan 8.250 nan 0.000 0.443 242 S N 0.557 116.264 115.700 0.011 0.000 2.374 242 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 242 S C 1.812 176.472 174.600 0.101 0.000 1.037 242 S CA 1.318 59.538 58.200 0.033 0.000 1.024 242 S CB -0.184 63.053 63.200 0.063 0.000 0.861 242 S HN 0.288 nan 8.310 nan 0.000 0.456 243 R N 0.493 121.043 120.500 0.084 0.000 2.073 243 R HA 0.096 4.436 4.340 -0.000 0.000 0.229 243 R C 2.223 178.573 176.300 0.083 0.000 1.120 243 R CA 0.893 57.060 56.100 0.112 0.000 0.967 243 R CB -0.483 29.819 30.300 0.003 0.000 0.862 243 R HN 0.357 nan 8.270 nan 0.000 0.436 244 L N 1.076 122.301 121.223 0.004 0.000 2.191 244 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 244 L C 2.187 179.056 176.870 -0.003 0.000 1.103 244 L CA 1.169 56.006 54.840 -0.005 0.000 0.769 244 L CB -0.372 41.688 42.059 0.001 0.000 0.908 244 L HN 0.229 nan 8.230 nan 0.000 0.438 245 E N -0.431 119.738 120.200 -0.052 0.000 2.118 245 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 245 E C 2.058 178.523 176.600 -0.226 0.000 0.992 245 E CA 1.555 57.857 56.400 -0.163 0.000 0.804 245 E CB -0.195 29.333 29.700 -0.287 0.000 0.741 245 E HN 0.568 nan 8.360 nan 0.000 0.458 246 Y N 0.670 120.908 120.300 -0.103 0.000 2.243 246 Y HA -0.074 4.475 4.550 -0.001 0.000 0.293 246 Y C 2.327 178.121 175.900 -0.177 0.000 1.124 246 Y CA 0.685 58.682 58.100 -0.171 0.000 1.159 246 Y CB -0.275 38.031 38.460 -0.258 0.000 1.008 246 Y HN -0.052 nan 8.280 nan 0.000 0.527 247 L N -0.666 120.564 121.223 0.011 0.000 2.109 247 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 247 L C 2.131 179.026 176.870 0.042 0.000 1.086 247 L CA 1.141 55.967 54.840 -0.023 0.000 0.760 247 L CB -0.558 41.485 42.059 -0.027 0.000 0.910 247 L HN 0.236 nan 8.230 nan 0.000 0.437 248 I N -0.352 120.260 120.570 0.070 0.000 2.226 248 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 248 I C 2.777 178.986 176.117 0.154 0.000 1.100 248 I CA 1.236 62.645 61.300 0.182 0.000 1.374 248 I CB -0.260 37.871 38.000 0.218 0.000 1.057 248 I HN 0.209 nan 8.210 nan 0.000 0.413 249 R N 0.425 120.962 120.500 0.061 0.000 2.092 249 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 249 R C 2.324 178.646 176.300 0.037 0.000 1.119 249 R CA 1.091 57.209 56.100 0.030 0.000 0.970 249 R CB -0.264 30.023 30.300 -0.022 0.000 0.864 249 R HN 0.346 nan 8.270 nan 0.000 0.440 250 L N 0.795 122.038 121.223 0.034 0.000 2.046 250 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 250 L C 2.441 179.367 176.870 0.094 0.000 1.077 250 L CA 1.174 56.041 54.840 0.045 0.000 0.747 250 L CB -0.585 41.490 42.059 0.026 0.000 0.896 250 L HN 0.320 nan 8.230 nan 0.000 0.432 251 N N 0.268 119.059 118.700 0.153 0.000 2.149 251 N HA -0.230 4.509 4.740 -0.000 0.000 0.188 251 N C 2.041 177.674 175.510 0.205 0.000 1.019 251 N CA 1.205 54.407 53.050 0.253 0.000 0.857 251 N CB 0.080 38.785 38.487 0.363 0.000 0.997 251 N HN 0.279 nan 8.380 nan 0.000 0.426 252 R N 0.877 121.458 120.500 0.135 0.000 2.153 252 R HA 0.052 4.391 4.340 -0.000 0.000 0.218 252 R C 1.251 177.550 176.300 -0.002 0.000 1.072 252 R CA 0.709 56.847 56.100 0.062 0.000 0.990 252 R CB 0.162 30.488 30.300 0.044 0.000 0.889 252 R HN 0.135 nan 8.270 nan 0.000 0.452 253 K N -0.507 119.892 120.400 -0.002 0.000 2.551 253 K HA 0.053 4.372 4.320 -0.000 0.000 0.192 253 K C 0.470 177.008 176.600 -0.103 0.000 1.027 253 K CA 0.592 56.855 56.287 -0.040 0.000 1.059 253 K CB 0.480 32.971 32.500 -0.015 0.000 0.831 253 K HN 0.397 nan 8.250 nan 0.000 0.508 254 G N 2.048 110.752 108.800 -0.160 0.000 2.149 254 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.235 254 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.235 254 G C -0.530 174.217 174.900 -0.256 0.000 1.018 254 G CA -0.205 44.597 45.100 -0.497 0.000 0.728 254 G HN 0.056 nan 8.290 nan 0.000 0.508 255 K N 0.558 121.010 120.400 0.087 0.000 2.235 255 K HA 0.554 4.873 4.320 -0.000 0.000 0.266 255 K C 0.578 177.371 176.600 0.323 0.000 0.980 255 K CA -1.044 55.328 56.287 0.141 0.000 0.849 255 K CB 0.816 33.339 32.500 0.038 0.000 1.098 255 K HN 0.369 nan 8.250 nan 0.000 0.445 256 F N 1.509 121.698 119.950 0.398 0.000 2.450 256 F HA 0.452 4.978 4.527 -0.000 0.000 0.339 256 F C 0.146 176.020 175.800 0.124 0.000 1.146 256 F CA -0.913 57.204 58.000 0.194 0.000 1.267 256 F CB 0.324 39.358 39.000 0.057 0.000 1.178 256 F HN 0.152 nan 8.300 nan 0.000 0.585 257 I N 4.444 125.181 120.570 0.277 0.000 2.411 257 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 257 I C -0.648 175.502 176.117 0.055 0.000 1.012 257 I CA -0.785 60.596 61.300 0.135 0.000 1.119 257 I CB 1.194 39.238 38.000 0.074 0.000 1.261 257 I HN 0.661 nan 8.210 nan 0.000 0.448 258 L N 4.681 125.859 121.223 -0.075 0.000 2.290 258 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 258 L C 0.631 177.420 176.870 -0.135 0.000 1.078 258 L CA -0.148 54.416 54.840 -0.459 0.000 0.815 258 L CB 1.366 42.720 42.059 -1.176 0.000 1.162 258 L HN 0.590 nan 8.230 nan 0.000 0.435 259 S N 3.389 119.190 115.700 0.168 0.000 2.449 259 S HA 0.571 5.041 4.470 -0.000 0.000 0.310 259 S C -0.893 174.175 174.600 0.781 0.000 1.096 259 S CA -0.592 57.865 58.200 0.429 0.000 1.095 259 S CB 1.721 65.160 63.200 0.399 0.000 1.007 259 S HN 0.384 nan 8.310 nan 0.000 0.474 260 V N 4.616 124.917 119.914 0.646 0.000 2.483 260 V HA 0.602 4.721 4.120 -0.000 0.000 0.297 260 V C -1.671 174.486 176.094 0.105 0.000 1.027 260 V CA -0.533 62.030 62.300 0.438 0.000 0.855 260 V CB 1.736 33.820 31.823 0.434 0.000 0.995 260 V HN 0.950 nan 8.190 nan 0.000 0.424 261 D N 4.763 125.050 120.400 -0.187 0.000 2.350 261 D HA 0.395 5.035 4.640 -0.000 0.000 0.245 261 D C -0.814 175.232 176.300 -0.424 0.000 1.036 261 D CA 0.071 53.889 54.000 -0.304 0.000 0.848 261 D CB 1.671 42.186 40.800 -0.474 0.000 1.307 261 D HN 0.585 nan 8.370 nan 0.000 0.469 262 Y N 1.010 121.272 120.300 -0.063 0.000 2.903 262 Y HA 0.113 4.663 4.550 -0.000 0.000 0.387 262 Y C 1.702 177.536 175.900 -0.111 0.000 1.189 262 Y CA -0.440 57.626 58.100 -0.057 0.000 1.856 262 Y CB -0.108 38.369 38.460 0.028 0.000 1.917 262 Y HN 0.225 nan 8.280 nan 0.000 0.448 263 V N -3.591 116.230 119.914 -0.155 0.000 3.406 263 V HA 0.029 4.148 4.120 -0.000 0.000 0.263 263 V C 0.454 176.447 176.094 -0.168 0.000 1.172 263 V CA 0.282 62.446 62.300 -0.226 0.000 1.140 263 V CB 0.148 31.688 31.823 -0.473 0.000 0.784 263 V HN 0.273 nan 8.190 nan 0.000 0.467 264 D N 2.910 123.233 120.400 -0.129 0.000 2.352 264 D HA 0.117 4.757 4.640 -0.000 0.000 0.245 264 D C 0.714 176.980 176.300 -0.056 0.000 1.224 264 D CA -0.035 53.905 54.000 -0.101 0.000 0.879 264 D CB 1.134 41.867 40.800 -0.112 0.000 1.057 264 D HN 0.594 nan 8.370 nan 0.000 0.491 265 D N 2.545 122.914 120.400 -0.052 0.000 2.349 265 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 265 D C 1.479 177.764 176.300 -0.025 0.000 1.029 265 D CA 0.483 54.466 54.000 -0.029 0.000 0.879 265 D CB -0.071 40.715 40.800 -0.024 0.000 0.906 265 D HN 0.530 nan 8.370 nan 0.000 0.528 266 G N -0.284 108.497 108.800 -0.033 0.000 2.195 266 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 266 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 266 G C 0.438 175.324 174.900 -0.023 0.000 0.984 266 G CA 0.368 45.452 45.100 -0.026 0.000 0.633 266 G HN 0.851 nan 8.290 nan 0.000 0.525 267 S N -0.337 115.349 115.700 -0.023 0.000 2.693 267 S HA 0.629 5.098 4.470 -0.000 0.000 0.276 267 S C 0.039 174.627 174.600 -0.019 0.000 1.192 267 S CA -0.034 58.157 58.200 -0.015 0.000 0.994 267 S CB 1.784 64.979 63.200 -0.008 0.000 1.012 267 S HN 0.008 nan 8.310 nan 0.000 0.550 268 D N 1.434 121.828 120.400 -0.009 0.000 2.561 268 D HA 0.188 4.827 4.640 -0.000 0.000 0.232 268 D C 0.405 176.714 176.300 0.014 0.000 1.198 268 D CA 0.013 54.010 54.000 -0.006 0.000 0.826 268 D CB -0.099 40.701 40.800 -0.000 0.000 0.992 268 D HN 0.587 nan 8.370 nan 0.000 0.490 269 S N -0.689 115.020 115.700 0.016 0.000 2.603 269 S HA 0.136 4.606 4.470 -0.000 0.000 0.268 269 S C 1.153 175.794 174.600 0.069 0.000 1.317 269 S CA -0.734 57.498 58.200 0.054 0.000 1.012 269 S CB 1.181 64.409 63.200 0.047 0.000 0.926 269 S HN 0.108 nan 8.310 nan 0.000 0.539 270 F N 1.412 121.355 119.950 -0.011 0.000 2.069 270 F HA -0.080 4.446 4.527 -0.000 0.000 0.298 270 F C 2.539 178.334 175.800 -0.008 0.000 1.113 270 F CA 2.276 60.271 58.000 -0.009 0.000 1.214 270 F CB -0.431 38.567 39.000 -0.003 0.000 0.978 270 F HN 0.929 nan 8.300 nan 0.000 0.474 271 E N -0.012 120.244 120.200 0.094 0.000 2.085 271 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 271 E C 2.008 178.558 176.600 -0.084 0.000 0.994 271 E CA 1.474 57.877 56.400 0.006 0.000 0.801 271 E CB -0.396 29.355 29.700 0.086 0.000 0.743 271 E HN 0.448 nan 8.360 nan 0.000 0.453 272 N N 0.397 119.056 118.700 -0.068 0.000 2.058 272 N HA -0.152 4.587 4.740 -0.000 0.000 0.191 272 N C 1.822 177.244 175.510 -0.146 0.000 1.037 272 N CA 1.468 54.461 53.050 -0.095 0.000 0.848 272 N CB -0.133 38.315 38.487 -0.066 0.000 1.021 272 N HN 0.142 nan 8.380 nan 0.000 0.422 273 I N 0.250 120.718 120.570 -0.171 0.000 2.202 273 I HA -0.132 4.037 4.170 -0.000 0.000 0.242 273 I C 2.099 178.060 176.117 -0.260 0.000 1.091 273 I CA 0.852 62.032 61.300 -0.200 0.000 1.368 273 I CB -1.424 36.466 38.000 -0.183 0.000 1.058 273 I HN 0.131 nan 8.210 nan 0.000 0.410 274 S N 0.693 116.148 115.700 -0.408 0.000 2.372 274 S HA -0.274 4.195 4.470 -0.000 0.000 0.227 274 S C 2.120 176.607 174.600 -0.189 0.000 1.044 274 S CA 1.770 59.734 58.200 -0.395 0.000 1.050 274 S CB -0.480 62.391 63.200 -0.548 0.000 0.901 274 S HN 0.396 nan 8.310 nan 0.000 0.447 275 R N 0.796 121.197 120.500 -0.164 0.000 2.091 275 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 275 R C 2.179 178.389 176.300 -0.149 0.000 1.136 275 R CA 1.422 57.429 56.100 -0.156 0.000 0.959 275 R CB -0.390 29.762 30.300 -0.245 0.000 0.856 275 R HN 0.404 nan 8.270 nan 0.000 0.437 276 I N 0.722 121.215 120.570 -0.128 0.000 2.226 276 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 276 I C 2.189 178.341 176.117 0.058 0.000 1.100 276 I CA 1.150 62.435 61.300 -0.025 0.000 1.374 276 I CB -0.166 37.774 38.000 -0.100 0.000 1.057 276 I HN 0.225 nan 8.210 nan 0.000 0.413 277 L N 0.202 121.389 121.223 -0.059 0.000 2.046 277 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 277 L C 2.250 179.145 176.870 0.042 0.000 1.077 277 L CA 1.592 56.402 54.840 -0.050 0.000 0.747 277 L CB -0.626 41.370 42.059 -0.104 0.000 0.896 277 L HN 0.289 nan 8.230 nan 0.000 0.432 278 D N -0.697 119.734 120.400 0.050 0.000 2.117 278 D HA -0.291 4.349 4.640 -0.000 0.000 0.197 278 D C 2.083 178.466 176.300 0.137 0.000 0.987 278 D CA 1.250 55.306 54.000 0.093 0.000 0.829 278 D CB -0.105 40.784 40.800 0.148 0.000 0.961 278 D HN 0.319 nan 8.370 nan 0.000 0.460 279 Y N -0.208 120.158 120.300 0.110 0.000 2.128 279 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 279 Y C 1.818 177.737 175.900 0.031 0.000 1.154 279 Y CA 1.650 59.822 58.100 0.120 0.000 1.149 279 Y CB -0.895 37.659 38.460 0.157 0.000 0.976 279 Y HN 0.034 nan 8.280 nan 0.000 0.505 280 Y N 1.260 121.388 120.300 -0.287 0.000 2.128 280 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 280 Y C 2.530 178.259 175.900 -0.284 0.000 1.154 280 Y CA 2.183 60.076 58.100 -0.346 0.000 1.149 280 Y CB -0.616 37.763 38.460 -0.134 0.000 0.976 280 Y HN 0.285 nan 8.280 nan 0.000 0.505 281 E N -0.177 119.999 120.200 -0.040 0.000 2.058 281 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 281 E C 2.135 178.616 176.600 -0.199 0.000 0.997 281 E CA 1.622 57.974 56.400 -0.079 0.000 0.801 281 E CB -0.165 29.514 29.700 -0.035 0.000 0.746 281 E HN 0.449 nan 8.360 nan 0.000 0.450 282 K N 0.360 120.548 120.400 -0.355 0.000 2.057 282 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 282 K C 2.172 178.358 176.600 -0.689 0.000 1.049 282 K CA 1.109 57.013 56.287 -0.638 0.000 0.931 282 K CB -0.144 31.654 32.500 -1.170 0.000 0.714 282 K HN 0.055 nan 8.250 nan 0.000 0.440 283 A N 1.984 124.395 122.820 -0.681 0.000 1.845 283 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 283 A C 1.925 179.343 177.584 -0.275 0.000 1.195 283 A CA 1.635 53.472 52.037 -0.333 0.000 0.616 283 A CB -0.414 18.313 19.000 -0.455 0.000 0.832 283 A HN 0.172 nan 8.150 nan 0.000 0.443 284 K N -0.734 119.498 120.400 -0.281 0.000 2.113 284 K HA -0.185 4.134 4.320 -0.000 0.000 0.208 284 K C 2.280 178.763 176.600 -0.195 0.000 1.047 284 K CA 1.504 57.672 56.287 -0.199 0.000 0.928 284 K CB -0.208 32.229 32.500 -0.105 0.000 0.716 284 K HN 0.489 nan 8.250 nan 0.000 0.446 285 R N 0.968 121.380 120.500 -0.147 0.000 2.237 285 R HA -0.064 4.276 4.340 -0.000 0.000 0.219 285 R C 0.589 176.817 176.300 -0.120 0.000 1.080 285 R CA 1.074 57.160 56.100 -0.024 0.000 0.995 285 R CB 0.103 30.401 30.300 -0.003 0.000 0.875 285 R HN 0.184 nan 8.270 nan 0.000 0.462 286 N N -0.561 117.878 118.700 -0.436 0.000 2.235 286 N HA 0.090 4.829 4.740 -0.000 0.000 0.231 286 N C 0.125 174.763 175.510 -1.453 0.000 1.177 286 N CA 0.766 53.373 53.050 -0.738 0.000 0.874 286 N CB 1.610 39.997 38.487 -0.166 0.000 1.097 286 N HN 0.401 nan 8.380 nan 0.000 0.518 287 G N 0.774 108.622 108.800 -1.587 0.000 2.132 287 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.234 287 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.234 287 G C 0.027 174.695 174.900 -0.387 0.000 0.989 287 G CA -0.071 44.355 45.100 -1.123 0.000 0.676 287 G HN 0.366 nan 8.290 nan 0.000 0.522 288 C N 0.644 119.764 119.300 -0.301 0.000 2.355 288 C HA 0.694 5.154 4.460 -0.000 0.000 0.332 288 C C 0.900 175.837 174.990 -0.088 0.000 1.255 288 C CA -0.922 58.033 59.018 -0.106 0.000 1.792 288 C CB 0.750 28.489 27.740 -0.003 0.000 2.300 288 C HN 0.413 nan 8.230 nan 0.000 0.515 289 I N 6.043 126.602 120.570 -0.018 0.000 2.301 289 I HA 0.243 4.412 4.170 -0.000 0.000 0.292 289 I C -1.950 174.266 176.117 0.163 0.000 1.046 289 I CA -1.275 60.047 61.300 0.036 0.000 1.282 289 I CB 0.831 38.876 38.000 0.075 0.000 1.409 289 I HN 0.406 nan 8.210 nan 0.000 0.484 290 P HA 0.142 nan 4.420 nan 0.000 0.282 290 P C -1.495 175.960 177.300 0.259 0.000 1.249 290 P CA -0.328 62.746 63.100 -0.045 0.000 0.806 290 P CB 1.045 32.156 31.700 -0.981 0.000 0.984 291 Y N 1.753 122.238 120.300 0.309 0.000 2.329 291 Y HA 0.571 5.120 4.550 -0.000 0.000 0.328 291 Y C -1.035 174.978 175.900 0.188 0.000 0.992 291 Y CA -1.096 57.023 58.100 0.033 0.000 1.151 291 Y CB 1.295 39.334 38.460 -0.702 0.000 1.150 291 Y HN 0.521 nan 8.280 nan 0.000 0.450 292 A N 5.222 127.939 122.820 -0.171 0.000 2.310 292 A HA 0.764 5.084 4.320 -0.000 0.000 0.300 292 A C -0.202 176.991 177.584 -0.652 0.000 1.269 292 A CA 0.148 52.032 52.037 -0.255 0.000 0.909 292 A CB -0.552 18.463 19.000 0.025 0.000 1.144 292 A HN 0.994 nan 8.150 nan 0.000 0.540 293 A N 3.406 125.890 122.820 -0.558 0.000 2.269 293 A HA 0.708 5.028 4.320 -0.000 0.000 0.319 293 A C 0.449 177.964 177.584 -0.115 0.000 1.110 293 A CA -0.800 51.005 52.037 -0.386 0.000 0.847 293 A CB 0.430 19.211 19.000 -0.366 0.000 1.161 293 A HN 0.768 nan 8.150 nan 0.000 0.497 294 R N 1.013 121.518 120.500 0.009 0.000 2.537 294 R HA 0.092 4.432 4.340 -0.000 0.000 0.280 294 R C 1.423 177.812 176.300 0.149 0.000 1.058 294 R CA 0.727 56.855 56.100 0.048 0.000 1.057 294 R CB 0.611 30.931 30.300 0.033 0.000 0.973 294 R HN 0.926 nan 8.270 nan 0.000 0.438 295 S N 0.515 116.265 115.700 0.083 0.000 2.500 295 S HA -0.160 4.309 4.470 -0.000 0.000 0.239 295 S C 0.988 175.605 174.600 0.028 0.000 0.989 295 S CA 1.174 59.425 58.200 0.084 0.000 0.951 295 S CB -0.146 63.074 63.200 0.034 0.000 0.759 295 S HN 0.670 nan 8.310 nan 0.000 0.523 296 D N 1.718 122.131 120.400 0.021 0.000 2.355 296 D HA -0.015 4.625 4.640 -0.000 0.000 0.218 296 D C 1.064 177.343 176.300 -0.035 0.000 1.004 296 D CA 0.309 54.298 54.000 -0.019 0.000 0.880 296 D CB -0.810 39.981 40.800 -0.015 0.000 0.911 296 D HN 0.533 nan 8.370 nan 0.000 0.528 297 L N -1.318 119.897 121.223 -0.014 0.000 4.759 297 L HA -0.216 4.123 4.340 -0.000 0.000 0.419 297 L C 1.012 177.920 176.870 0.064 0.000 1.093 297 L CA 0.891 55.679 54.840 -0.086 0.000 1.037 297 L CB -1.653 40.276 42.059 -0.216 0.000 2.095 297 L HN 0.066 nan 8.230 nan 0.000 0.739 298 E N 0.827 121.059 120.200 0.054 0.000 2.285 298 E HA 0.111 4.461 4.350 -0.000 0.000 0.194 298 E C 1.313 177.903 176.600 -0.016 0.000 0.997 298 E CA 0.588 57.007 56.400 0.030 0.000 0.845 298 E CB 0.138 29.841 29.700 0.005 0.000 0.782 298 E HN 0.618 nan 8.360 nan 0.000 0.491 299 L N 1.822 123.044 121.223 -0.001 0.000 3.677 299 L HA -0.236 4.103 4.340 -0.000 0.000 0.464 299 L C 0.485 177.297 176.870 -0.097 0.000 1.278 299 L CA 0.009 54.797 54.840 -0.087 0.000 0.806 299 L CB -1.091 40.796 42.059 -0.287 0.000 1.610 299 L HN -0.004 nan 8.230 nan 0.000 0.867 300 D N 0.392 120.766 120.400 -0.043 0.000 2.305 300 D HA 0.055 4.694 4.640 -0.000 0.000 0.206 300 D C 1.068 177.352 176.300 -0.027 0.000 0.974 300 D CA 1.402 55.381 54.000 -0.035 0.000 0.871 300 D CB 0.480 41.269 40.800 -0.017 0.000 0.947 300 D HN 0.827 nan 8.370 nan 0.000 0.516 304 V N 4.126 124.134 119.914 0.155 0.000 2.407 304 V HA 0.568 4.688 4.120 -0.000 0.000 0.278 304 V C 0.274 176.393 176.094 0.041 0.000 1.037 304 V CA -0.314 62.067 62.300 0.134 0.000 0.900 304 V CB 1.091 32.974 31.823 0.100 0.000 0.983 304 V HN 0.470 nan 8.190 nan 0.000 0.459 305 I N 4.060 124.634 120.570 0.007 0.000 2.410 305 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 305 I C 0.287 176.366 176.117 -0.063 0.000 1.009 305 I CA -0.381 60.892 61.300 -0.045 0.000 1.111 305 I CB 1.656 39.603 38.000 -0.088 0.000 1.262 305 I HN 0.610 nan 8.210 nan 0.000 0.443 306 E N 4.859 125.027 120.200 -0.054 0.000 2.452 306 E HA 0.129 4.479 4.350 -0.000 0.000 0.261 306 E C 1.255 177.812 176.600 -0.071 0.000 0.987 306 E CA 1.065 57.433 56.400 -0.053 0.000 0.926 306 E CB 0.532 30.209 29.700 -0.039 0.000 0.934 306 E HN 0.915 nan 8.360 nan 0.000 0.452 307 G N 3.778 112.537 108.800 -0.069 0.000 2.189 307 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 307 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 307 G C 0.669 175.504 174.900 -0.108 0.000 0.975 307 G CA 0.745 45.800 45.100 -0.074 0.000 0.644 307 G HN 0.607 nan 8.290 nan 0.000 0.537 308 I N -1.554 118.932 120.570 -0.141 0.000 3.990 308 I HA 0.289 4.458 4.170 -0.000 0.000 0.275 308 I C 0.790 176.793 176.117 -0.190 0.000 1.157 308 I CA 0.323 61.474 61.300 -0.247 0.000 1.338 308 I CB 0.839 38.618 38.000 -0.369 0.000 1.588 308 I HN 0.164 nan 8.210 nan 0.000 0.441 309 Q N 2.630 122.371 119.800 -0.099 0.000 2.294 309 Q HA 0.385 4.725 4.340 -0.000 0.000 0.264 309 Q C -2.632 173.350 176.000 -0.030 0.000 0.992 309 Q CA -1.957 53.874 55.803 0.047 0.000 0.747 309 Q CB 2.489 31.312 28.738 0.141 0.000 1.262 309 Q HN -0.101 nan 8.270 nan 0.000 0.452 310 P HA 0.199 nan 4.420 nan 0.000 0.272 310 P C -2.594 174.642 177.300 -0.106 0.000 1.240 310 P CA -1.189 61.737 63.100 -0.291 0.000 0.791 310 P CB -0.214 31.082 31.700 -0.673 0.000 0.978 311 P HA 0.136 nan 4.420 nan 0.000 0.272 311 P C -1.161 176.121 177.300 -0.031 0.000 1.223 311 P CA 0.032 63.136 63.100 0.007 0.000 0.784 311 P CB 0.302 32.044 31.700 0.070 0.000 0.923 312 E N 0.000 120.183 120.200 -0.028 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 312 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440