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 2iam_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSXXXXXX XXNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 D N -1.079 119.323 120.400 0.003 0.000 2.253 2 D HA 0.387 5.027 4.640 0.000 0.000 0.232 2 D C 0.569 176.872 176.300 0.005 0.000 1.354 2 D CA 1.183 55.185 54.000 0.004 0.000 0.884 2 D CB 0.289 41.092 40.800 0.005 0.000 1.247 2 D HN 0.696 nan 8.370 nan 0.000 0.512 3 T N -2.553 112.004 114.554 0.005 0.000 2.612 3 T HA 0.341 4.691 4.350 0.000 0.000 0.275 3 T C -1.861 172.843 174.700 0.007 0.000 1.987 3 T CA -0.896 61.209 62.100 0.008 0.000 0.951 3 T CB 0.403 69.276 68.868 0.007 0.000 2.138 3 T HN 0.833 nan 8.240 nan 0.000 0.454 4 R N 0.646 121.153 120.500 0.011 0.000 2.905 4 R HA 0.685 5.025 4.340 0.000 0.000 0.260 4 R C -2.909 173.394 176.300 0.004 0.000 1.086 4 R CA -1.796 54.315 56.100 0.019 0.000 0.978 4 R CB -0.291 30.036 30.300 0.044 0.000 1.215 4 R HN 0.495 nan 8.270 nan 0.000 0.480 5 P HA 0.057 nan 4.420 nan 0.000 0.260 5 P C -0.828 176.368 177.300 -0.173 0.000 1.172 5 P CA 0.100 63.141 63.100 -0.099 0.000 0.760 5 P CB 0.351 32.057 31.700 0.010 0.000 0.773 6 R N 2.517 122.786 120.500 -0.384 0.000 2.664 6 R HA 0.687 5.027 4.340 0.000 0.000 0.286 6 R C -0.711 175.214 176.300 -0.625 0.000 0.967 6 R CA -0.379 55.553 56.100 -0.280 0.000 0.933 6 R CB 0.780 30.999 30.300 -0.136 0.000 1.146 6 R HN 0.334 nan 8.270 nan 0.000 0.468 7 F N 3.041 122.968 119.950 -0.038 0.000 2.562 7 F HA 0.478 5.005 4.527 0.000 0.000 0.319 7 F C -0.998 174.759 175.800 -0.072 0.000 1.154 7 F CA -0.850 57.100 58.000 -0.085 0.000 0.931 7 F CB 1.546 40.553 39.000 0.012 0.000 1.198 7 F HN 0.156 nan 8.300 nan 0.000 0.444 8 L N 4.308 125.512 121.223 -0.032 0.000 2.410 8 L HA 0.574 4.914 4.340 0.000 0.000 0.270 8 L C -1.791 175.163 176.870 0.140 0.000 0.983 8 L CA -0.629 54.237 54.840 0.042 0.000 0.822 8 L CB 2.082 44.120 42.059 -0.036 0.000 1.285 8 L HN 0.771 nan 8.230 nan 0.000 0.409 9 W N 6.210 127.531 121.300 0.035 0.000 2.656 9 W HA 0.542 5.202 4.660 0.000 0.000 0.327 9 W C -1.462 175.095 176.519 0.064 0.000 1.041 9 W CA -0.569 56.833 57.345 0.095 0.000 1.229 9 W CB 2.044 31.590 29.460 0.145 0.000 1.397 9 W HN 0.579 nan 8.180 nan 0.000 0.479 10 Q N 3.858 123.448 119.800 -0.350 0.000 2.365 10 Q HA 0.443 4.783 4.340 0.000 0.000 0.269 10 Q C -1.494 174.109 176.000 -0.663 0.000 1.061 10 Q CA -1.017 54.574 55.803 -0.353 0.000 0.816 10 Q CB 2.961 31.574 28.738 -0.209 0.000 1.325 10 Q HN 0.397 nan 8.270 nan 0.000 0.446 11 L N 2.796 123.780 121.223 -0.398 0.000 2.372 11 L HA 0.500 4.840 4.340 0.000 0.000 0.274 11 L C -1.684 174.990 176.870 -0.327 0.000 0.988 11 L CA -0.104 54.494 54.840 -0.404 0.000 0.833 11 L CB 1.257 43.145 42.059 -0.284 0.000 1.236 11 L HN 0.434 nan 8.230 nan 0.000 0.410 12 K N 5.492 125.671 120.400 -0.369 0.000 2.345 12 K HA 0.517 4.837 4.320 0.000 0.000 0.255 12 K C -1.549 174.858 176.600 -0.322 0.000 0.934 12 K CA -0.397 55.758 56.287 -0.219 0.000 0.801 12 K CB 1.924 34.368 32.500 -0.093 0.000 1.137 12 K HN 0.331 nan 8.250 nan 0.000 0.424 13 F N 2.236 122.243 119.950 0.096 0.000 2.361 13 F HA 0.211 4.738 4.527 0.000 0.000 0.364 13 F C 0.320 176.224 175.800 0.174 0.000 1.117 13 F CA -0.721 57.370 58.000 0.153 0.000 1.071 13 F CB 1.229 40.347 39.000 0.197 0.000 1.188 13 F HN 0.325 nan 8.300 nan 0.000 0.464 14 E N 2.840 123.223 120.200 0.305 0.000 2.146 14 E HA 0.368 4.718 4.350 0.000 0.000 0.282 14 E C -1.077 175.618 176.600 0.159 0.000 0.989 14 E CA -0.632 55.867 56.400 0.164 0.000 0.799 14 E CB 1.197 30.990 29.700 0.156 0.000 1.088 14 E HN 0.436 nan 8.360 nan 0.000 0.397 15 c N 4.023 122.622 118.600 -0.002 0.000 2.285 15 c HA 0.276 4.846 4.570 0.000 0.000 0.335 15 c C 0.111 173.906 174.090 -0.492 0.000 1.267 15 c CA -0.557 55.640 56.329 -0.220 0.000 1.762 15 c CB -0.724 41.655 42.510 -0.218 0.000 2.365 15 c HN 0.686 nan 8.230 nan 0.000 0.527 16 H N 1.994 120.732 119.070 -0.553 0.000 2.469 16 H HA 0.461 5.017 4.556 0.000 0.000 0.342 16 H C -1.143 173.708 175.328 -0.795 0.000 1.115 16 H CA -0.206 55.548 56.048 -0.491 0.000 1.204 16 H CB 1.538 31.144 29.762 -0.260 0.000 1.492 16 H HN 0.526 nan 8.280 nan 0.000 0.499 17 F N 2.750 122.518 119.950 -0.303 0.000 2.507 17 F HA 0.300 4.827 4.527 0.000 0.000 0.328 17 F C -0.649 174.865 175.800 -0.477 0.000 1.136 17 F CA -0.747 57.085 58.000 -0.279 0.000 0.930 17 F CB 0.962 39.857 39.000 -0.175 0.000 1.166 17 F HN 0.330 nan 8.300 nan 0.000 0.436 18 F N 1.350 121.367 119.950 0.113 0.000 2.436 18 F HA 0.349 4.876 4.527 0.000 0.000 0.340 18 F C 0.499 176.320 175.800 0.035 0.000 1.113 18 F CA -1.527 56.511 58.000 0.064 0.000 1.022 18 F CB 1.403 40.419 39.000 0.025 0.000 1.128 18 F HN 0.586 nan 8.300 nan 0.000 0.466 19 N N 2.562 121.369 118.700 0.179 0.000 2.586 19 N HA -0.120 4.620 4.740 0.000 0.000 0.282 19 N C 0.505 176.046 175.510 0.051 0.000 1.171 19 N CA 1.110 54.222 53.050 0.104 0.000 0.733 19 N CB -0.634 37.915 38.487 0.104 0.000 0.910 19 N HN 1.235 nan 8.380 nan 0.000 0.548 20 G N 1.686 110.497 108.800 0.019 0.000 2.596 20 G HA2 -0.379 3.581 3.960 0.000 0.000 0.304 20 G HA3 -0.379 3.581 3.960 0.000 0.000 0.304 20 G C 0.585 175.323 174.900 -0.270 0.000 1.189 20 G CA 1.401 46.459 45.100 -0.070 0.000 0.986 20 G HN 1.636 nan 8.290 nan 0.000 0.548 21 T N -1.266 113.143 114.554 -0.240 0.000 3.296 21 T HA 0.557 4.907 4.350 0.000 0.000 0.285 21 T C 1.287 175.979 174.700 -0.014 0.000 1.014 21 T CA 1.061 63.058 62.100 -0.171 0.000 0.920 21 T CB 0.889 69.610 68.868 -0.246 0.000 1.143 21 T HN 1.010 nan 8.240 nan 0.000 0.522 22 E N 1.653 121.862 120.200 0.015 0.000 2.107 22 E HA -0.040 4.310 4.350 0.000 0.000 0.191 22 E C 1.242 177.872 176.600 0.051 0.000 0.982 22 E CA 0.405 56.824 56.400 0.031 0.000 0.809 22 E CB 0.149 29.864 29.700 0.026 0.000 0.756 22 E HN 0.460 nan 8.360 nan 0.000 0.459 23 R N 0.641 121.205 120.500 0.107 0.000 2.437 23 R HA 0.488 4.828 4.340 0.000 0.000 0.310 23 R C -1.751 174.685 176.300 0.226 0.000 0.955 23 R CA -0.668 55.498 56.100 0.110 0.000 0.851 23 R CB 1.778 32.078 30.300 0.000 0.000 1.161 23 R HN 0.071 nan 8.270 nan 0.000 0.446 24 V N 4.647 124.629 119.914 0.114 0.000 2.656 24 V HA 0.556 4.676 4.120 0.000 0.000 0.307 24 V C -0.521 175.591 176.094 0.031 0.000 1.051 24 V CA -0.884 61.441 62.300 0.042 0.000 0.893 24 V CB 1.883 33.682 31.823 -0.040 0.000 0.999 24 V HN 0.727 nan 8.190 nan 0.000 0.426 25 R N 3.499 124.014 120.500 0.025 0.000 2.561 25 R HA 0.703 5.043 4.340 0.000 0.000 0.297 25 R C -1.964 174.361 176.300 0.041 0.000 0.969 25 R CA -0.746 55.378 56.100 0.039 0.000 0.879 25 R CB 1.988 32.332 30.300 0.073 0.000 1.178 25 R HN 0.616 nan 8.270 nan 0.000 0.445 26 L N 5.065 126.341 121.223 0.089 0.000 2.296 26 L HA 0.482 4.822 4.340 0.000 0.000 0.286 26 L C -1.733 175.251 176.870 0.190 0.000 1.023 26 L CA -0.595 54.359 54.840 0.189 0.000 0.812 26 L CB 1.459 43.677 42.059 0.265 0.000 1.223 26 L HN 0.591 nan 8.230 nan 0.000 0.421 27 L N 4.893 126.264 121.223 0.246 0.000 2.316 27 L HA 0.520 4.860 4.340 0.000 0.000 0.280 27 L C -0.549 176.464 176.870 0.237 0.000 1.006 27 L CA -0.071 54.882 54.840 0.189 0.000 0.836 27 L CB 1.298 43.437 42.059 0.133 0.000 1.221 27 L HN 0.826 nan 8.230 nan 0.000 0.418 28 E N 5.508 125.856 120.200 0.248 0.000 2.174 28 E HA 0.517 4.867 4.350 0.000 0.000 0.282 28 E C -1.034 175.601 176.600 0.059 0.000 0.992 28 E CA -0.594 55.907 56.400 0.167 0.000 0.803 28 E CB 0.756 30.650 29.700 0.323 0.000 1.090 28 E HN 0.536 nan 8.360 nan 0.000 0.396 29 R N 3.352 123.784 120.500 -0.112 0.000 2.621 29 R HA 0.439 4.779 4.340 0.000 0.000 0.284 29 R C -1.341 174.841 176.300 -0.197 0.000 0.998 29 R CA -0.761 55.295 56.100 -0.074 0.000 0.895 29 R CB 1.789 32.055 30.300 -0.057 0.000 1.195 29 R HN 0.525 nan 8.270 nan 0.000 0.450 30 C N 3.515 122.719 119.300 -0.159 0.000 2.351 30 C HA 0.646 5.106 4.460 0.000 0.000 0.326 30 C C -0.371 174.400 174.990 -0.366 0.000 1.272 30 C CA -0.643 58.118 59.018 -0.428 0.000 1.650 30 C CB 0.234 27.802 27.740 -0.287 0.000 2.257 30 C HN 0.617 nan 8.230 nan 0.000 0.505 31 I N 3.292 123.551 120.570 -0.519 0.000 2.466 31 I HA 0.320 4.490 4.170 0.000 0.000 0.289 31 I C -0.682 175.388 176.117 -0.078 0.000 1.026 31 I CA -0.468 60.708 61.300 -0.207 0.000 1.078 31 I CB 0.909 38.827 38.000 -0.136 0.000 1.249 31 I HN 0.604 nan 8.210 nan 0.000 0.429 32 Y N 6.096 126.429 120.300 0.054 0.000 2.334 32 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 32 Y C 0.728 176.710 175.900 0.137 0.000 0.960 32 Y CA -0.633 57.615 58.100 0.247 0.000 1.164 32 Y CB 0.819 39.493 38.460 0.356 0.000 1.155 32 Y HN 0.750 nan 8.280 nan 0.000 0.478 33 N N 5.560 124.096 118.700 -0.274 0.000 2.721 33 N HA -0.334 4.406 4.740 0.000 0.000 0.249 33 N C 0.133 175.602 175.510 -0.068 0.000 1.072 33 N CA 1.076 53.976 53.050 -0.251 0.000 0.710 33 N CB -0.496 37.774 38.487 -0.362 0.000 0.993 33 N HN 0.947 nan 8.380 nan 0.000 0.547 34 Q N -1.669 118.111 119.800 -0.034 0.000 2.431 34 Q HA -0.228 4.112 4.340 0.000 0.000 0.230 34 Q C -0.746 175.267 176.000 0.023 0.000 0.701 34 Q CA 1.341 57.138 55.803 -0.011 0.000 1.290 34 Q CB -0.687 28.040 28.738 -0.018 0.000 1.362 34 Q HN 0.677 nan 8.270 nan 0.000 0.762 35 E N 1.106 121.343 120.200 0.063 0.000 2.141 35 E HA 0.251 4.601 4.350 0.000 0.000 0.259 35 E C -0.790 175.859 176.600 0.081 0.000 0.883 35 E CA -0.246 56.206 56.400 0.087 0.000 0.744 35 E CB 1.034 30.820 29.700 0.143 0.000 1.150 35 E HN 0.232 nan 8.360 nan 0.000 0.420 36 E N 2.077 122.302 120.200 0.042 0.000 2.452 36 E HA -0.042 4.308 4.350 0.000 0.000 0.261 36 E C 0.295 176.934 176.600 0.065 0.000 0.987 36 E CA 0.632 57.049 56.400 0.029 0.000 0.926 36 E CB 0.633 30.346 29.700 0.022 0.000 0.934 36 E HN 0.602 nan 8.360 nan 0.000 0.452 37 S N 2.645 118.391 115.700 0.077 0.000 2.651 37 S HA 0.172 4.642 4.470 0.000 0.000 0.259 37 S C -0.115 174.555 174.600 0.116 0.000 1.073 37 S CA -0.120 58.142 58.200 0.104 0.000 1.090 37 S CB 1.142 64.428 63.200 0.143 0.000 1.042 37 S HN 0.310 nan 8.310 nan 0.000 0.581 38 V N 2.257 122.264 119.914 0.155 0.000 3.077 38 V HA 0.779 4.899 4.120 0.000 0.000 0.299 38 V C -2.074 174.199 176.094 0.298 0.000 1.276 38 V CA -0.895 61.543 62.300 0.230 0.000 0.993 38 V CB 2.253 34.226 31.823 0.250 0.000 1.076 38 V HN 0.774 nan 8.190 nan 0.000 0.434 39 R N 4.130 124.840 120.500 0.350 0.000 2.836 39 R HA 0.749 5.089 4.340 0.000 0.000 0.269 39 R C -1.968 174.566 176.300 0.391 0.000 1.010 39 R CA -0.729 55.569 56.100 0.330 0.000 0.930 39 R CB 2.110 32.498 30.300 0.148 0.000 1.218 39 R HN 0.664 nan 8.270 nan 0.000 0.473 40 F N 1.635 121.600 119.950 0.025 0.000 2.493 40 F HA 0.395 4.922 4.527 0.000 0.000 0.329 40 F C -1.374 174.362 175.800 -0.108 0.000 1.126 40 F CA -0.650 57.190 58.000 -0.268 0.000 0.937 40 F CB 1.957 40.506 39.000 -0.751 0.000 1.146 40 F HN 0.671 nan 8.300 nan 0.000 0.442 41 D N 3.446 123.334 120.400 -0.853 0.000 2.505 41 D HA 0.167 4.807 4.640 0.000 0.000 0.250 41 D C 0.681 176.514 176.300 -0.778 0.000 1.164 41 D CA -0.196 53.483 54.000 -0.536 0.000 0.870 41 D CB 1.914 42.553 40.800 -0.269 0.000 1.160 41 D HN 0.542 nan 8.370 nan 0.000 0.549 42 S N 2.738 118.147 115.700 -0.485 0.000 2.420 42 S HA -0.218 4.252 4.470 0.000 0.000 0.237 42 S C 0.912 175.383 174.600 -0.215 0.000 1.023 42 S CA 1.010 59.051 58.200 -0.264 0.000 0.991 42 S CB -0.070 63.156 63.200 0.044 0.000 0.792 42 S HN 0.472 nan 8.310 nan 0.000 0.488 43 D N 0.723 121.001 120.400 -0.204 0.000 2.347 43 D HA 0.141 4.781 4.640 0.000 0.000 0.213 43 D C 1.654 177.854 176.300 -0.166 0.000 0.985 43 D CA 0.328 54.236 54.000 -0.153 0.000 0.879 43 D CB 0.058 40.780 40.800 -0.129 0.000 0.919 43 D HN 0.436 nan 8.370 nan 0.000 0.526 44 V N -0.556 119.211 119.914 -0.245 0.000 3.085 44 V HA 0.239 4.359 4.120 0.000 0.000 0.245 44 V C 1.690 177.650 176.094 -0.222 0.000 1.114 44 V CA 0.820 62.994 62.300 -0.209 0.000 1.108 44 V CB 0.090 31.794 31.823 -0.199 0.000 0.798 44 V HN 0.295 nan 8.190 nan 0.000 0.471 45 G N 1.743 110.303 108.800 -0.399 0.000 2.137 45 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 45 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 45 G C 0.010 174.916 174.900 0.010 0.000 1.002 45 G CA 0.621 45.597 45.100 -0.207 0.000 0.702 45 G HN 0.834 nan 8.290 nan 0.000 0.515 46 E N -1.988 118.112 120.200 -0.167 0.000 2.389 46 E HA 0.470 4.820 4.350 0.000 0.000 0.281 46 E C -0.942 175.729 176.600 0.118 0.000 1.111 46 E CA -1.345 55.155 56.400 0.166 0.000 0.869 46 E CB 0.397 30.195 29.700 0.163 0.000 1.259 46 E HN 0.192 nan 8.360 nan 0.000 0.434 47 Y N 0.651 121.160 120.300 0.348 0.000 2.326 47 Y HA 0.426 4.976 4.550 0.000 0.000 0.333 47 Y C 0.637 176.641 175.900 0.173 0.000 1.240 47 Y CA -0.173 58.114 58.100 0.312 0.000 1.365 47 Y CB 0.875 39.596 38.460 0.435 0.000 1.289 47 Y HN 0.172 nan 8.280 nan 0.000 0.548 48 R N 1.309 122.002 120.500 0.322 0.000 2.575 48 R HA 0.550 4.890 4.340 0.000 0.000 0.293 48 R C -0.912 175.491 176.300 0.171 0.000 0.983 48 R CA -1.133 55.077 56.100 0.183 0.000 0.887 48 R CB 1.886 32.249 30.300 0.104 0.000 1.184 48 R HN 0.798 nan 8.270 nan 0.000 0.445 49 A N 2.534 125.422 122.820 0.113 0.000 2.546 49 A HA 0.127 4.447 4.320 0.000 0.000 0.243 49 A C 1.228 178.860 177.584 0.079 0.000 1.063 49 A CA -0.150 51.935 52.037 0.081 0.000 0.757 49 A CB 0.335 19.361 19.000 0.042 0.000 0.991 49 A HN 0.543 nan 8.150 nan 0.000 0.503 50 V N 2.480 122.444 119.914 0.083 0.000 2.446 50 V HA 0.003 4.123 4.120 0.000 0.000 0.244 50 V C 1.546 177.670 176.094 0.050 0.000 1.039 50 V CA 2.111 64.449 62.300 0.063 0.000 1.045 50 V CB -0.864 30.998 31.823 0.066 0.000 0.681 50 V HN 1.079 nan 8.190 nan 0.000 0.459 51 T N -4.005 110.580 114.554 0.052 0.000 2.888 51 T HA 0.345 4.695 4.350 0.000 0.000 0.288 51 T C 0.659 175.376 174.700 0.028 0.000 1.063 51 T CA -0.596 61.527 62.100 0.040 0.000 1.010 51 T CB 2.031 70.927 68.868 0.045 0.000 1.214 51 T HN -0.005 nan 8.240 nan 0.000 0.533 52 E N 0.091 120.302 120.200 0.017 0.000 2.209 52 E HA -0.061 4.289 4.350 0.000 0.000 0.196 52 E C 1.869 178.462 176.600 -0.011 0.000 0.993 52 E CA 0.514 56.915 56.400 0.002 0.000 0.819 52 E CB -0.329 29.371 29.700 0.000 0.000 0.745 52 E HN 0.549 nan 8.360 nan 0.000 0.477 53 L N 0.101 121.323 121.223 -0.003 0.000 2.042 53 L HA -0.139 4.201 4.340 0.000 0.000 0.210 53 L C 2.147 179.001 176.870 -0.028 0.000 1.076 53 L CA 1.759 56.585 54.840 -0.024 0.000 0.749 53 L CB -0.591 41.462 42.059 -0.009 0.000 0.893 53 L HN 0.190 nan 8.230 nan 0.000 0.432 54 G N -1.339 107.464 108.800 0.005 0.000 2.650 54 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 54 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 54 G C 1.550 176.413 174.900 -0.062 0.000 1.136 54 G CA 0.284 45.379 45.100 -0.008 0.000 0.789 54 G HN 0.274 nan 8.290 nan 0.000 0.536 55 R N 1.127 121.602 120.500 -0.042 0.000 2.162 55 R HA -0.175 4.165 4.340 0.000 0.000 0.245 55 R C -0.303 175.943 176.300 -0.090 0.000 1.129 55 R CA 2.377 58.451 56.100 -0.043 0.000 0.940 55 R CB -0.772 29.511 30.300 -0.028 0.000 0.875 55 R HN 0.325 nan 8.270 nan 0.000 0.437 56 P HA -0.033 nan 4.420 nan 0.000 0.229 56 P C -0.026 177.102 177.300 -0.286 0.000 1.160 56 P CA 1.046 64.047 63.100 -0.166 0.000 0.777 56 P CB 0.066 31.665 31.700 -0.169 0.000 0.814 57 D N -0.027 120.117 120.400 -0.427 0.000 2.123 57 D HA -0.092 4.548 4.640 0.000 0.000 0.200 57 D C 2.011 177.775 176.300 -0.892 0.000 0.976 57 D CA 1.351 54.784 54.000 -0.946 0.000 0.831 57 D CB -0.688 39.440 40.800 -1.120 0.000 0.974 57 D HN 0.061 nan 8.370 nan 0.000 0.469 58 A N 1.899 124.509 122.820 -0.350 0.000 1.841 58 A HA -0.258 4.062 4.320 0.000 0.000 0.216 58 A C 2.092 179.677 177.584 0.002 0.000 1.199 58 A CA 1.804 53.819 52.037 -0.037 0.000 0.621 58 A CB -0.816 18.232 19.000 0.080 0.000 0.835 58 A HN 0.200 nan 8.150 nan 0.000 0.445 59 E N -1.774 118.416 120.200 -0.017 0.000 2.086 59 E HA -0.286 4.064 4.350 0.000 0.000 0.200 59 E C 1.964 178.605 176.600 0.068 0.000 1.012 59 E CA 1.907 58.325 56.400 0.030 0.000 0.812 59 E CB -0.406 29.300 29.700 0.011 0.000 0.743 59 E HN 0.785 nan 8.360 nan 0.000 0.453 60 Y N 0.226 120.430 120.300 -0.159 0.000 2.184 60 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 60 Y C 1.909 177.832 175.900 0.038 0.000 1.129 60 Y CA 1.163 59.195 58.100 -0.114 0.000 1.144 60 Y CB -0.320 38.000 38.460 -0.233 0.000 0.995 60 Y HN 0.082 nan 8.280 nan 0.000 0.513 61 W N 0.867 122.067 121.300 -0.167 0.000 2.358 61 W HA -0.188 4.472 4.660 0.000 0.000 0.303 61 W C 1.990 178.469 176.519 -0.066 0.000 1.208 61 W CA 1.357 58.529 57.345 -0.289 0.000 1.274 61 W CB -1.515 27.557 29.460 -0.646 0.000 1.138 61 W HN 0.172 nan 8.180 nan 0.000 0.515 62 N N 0.143 119.015 118.700 0.286 0.000 2.443 62 N HA -0.135 4.605 4.740 0.000 0.000 0.184 62 N C 1.691 177.278 175.510 0.129 0.000 1.037 62 N CA 1.627 54.831 53.050 0.257 0.000 0.896 62 N CB -0.689 37.942 38.487 0.239 0.000 0.959 62 N HN 0.136 nan 8.380 nan 0.000 0.442 63 S N -1.052 114.681 115.700 0.056 0.000 2.603 63 S HA 0.097 4.567 4.470 0.000 0.000 0.220 63 S C 0.509 175.099 174.600 -0.018 0.000 0.967 63 S CA -0.099 58.113 58.200 0.020 0.000 0.920 63 S CB 0.099 63.317 63.200 0.030 0.000 0.773 63 S HN 0.186 nan 8.310 nan 0.000 0.529 64 Q N 0.809 120.591 119.800 -0.030 0.000 2.333 64 Q HA 0.401 4.742 4.340 0.000 0.000 0.265 64 Q C 0.319 176.318 176.000 -0.002 0.000 0.989 64 Q CA -0.676 55.099 55.803 -0.046 0.000 0.842 64 Q CB 1.796 30.467 28.738 -0.111 0.000 1.262 64 Q HN 0.197 nan 8.270 nan 0.000 0.451 65 K N 1.610 122.008 120.400 -0.002 0.000 1.973 65 K HA -0.149 4.171 4.320 0.000 0.000 0.210 65 K C 0.676 177.270 176.600 -0.009 0.000 1.045 65 K CA 1.378 57.668 56.287 0.005 0.000 0.937 65 K CB 0.099 32.602 32.500 0.006 0.000 0.721 65 K HN 0.550 nan 8.250 nan 0.000 0.438 66 D N 1.455 121.841 120.400 -0.022 0.000 2.133 66 D HA -0.174 4.466 4.640 0.000 0.000 0.195 66 D C 1.913 178.177 176.300 -0.060 0.000 0.997 66 D CA 0.774 54.751 54.000 -0.038 0.000 0.840 66 D CB -0.453 40.324 40.800 -0.038 0.000 0.947 66 D HN -0.003 nan 8.370 nan 0.000 0.452 67 L N 0.759 121.945 121.223 -0.061 0.000 1.990 67 L HA -0.184 4.156 4.340 0.000 0.000 0.213 67 L C 2.198 179.004 176.870 -0.107 0.000 1.072 67 L CA 1.595 56.384 54.840 -0.085 0.000 0.755 67 L CB -0.744 41.277 42.059 -0.063 0.000 0.889 67 L HN 0.062 nan 8.230 nan 0.000 0.432 68 L N -0.966 120.234 121.223 -0.038 0.000 2.046 68 L HA -0.219 4.121 4.340 0.000 0.000 0.208 68 L C 2.575 179.408 176.870 -0.062 0.000 1.077 68 L CA 1.692 56.510 54.840 -0.037 0.000 0.747 68 L CB -0.510 41.590 42.059 0.068 0.000 0.896 68 L HN 0.420 nan 8.230 nan 0.000 0.432 69 E N -0.404 119.771 120.200 -0.042 0.000 2.152 69 E HA -0.256 4.094 4.350 0.000 0.000 0.192 69 E C 2.175 178.734 176.600 -0.069 0.000 0.983 69 E CA 0.817 57.197 56.400 -0.033 0.000 0.818 69 E CB 0.144 29.832 29.700 -0.021 0.000 0.758 69 E HN 0.402 nan 8.360 nan 0.000 0.467 70 Q N 0.222 119.957 119.800 -0.109 0.000 1.990 70 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 70 Q C 1.991 177.876 176.000 -0.192 0.000 0.980 70 Q CA 1.054 56.776 55.803 -0.136 0.000 0.832 70 Q CB 0.030 28.677 28.738 -0.153 0.000 0.897 70 Q HN 0.023 nan 8.270 nan 0.000 0.427 71 R N 0.710 121.007 120.500 -0.340 0.000 2.139 71 R HA -0.112 4.228 4.340 0.000 0.000 0.243 71 R C 2.053 178.223 176.300 -0.218 0.000 1.145 71 R CA 1.469 57.248 56.100 -0.535 0.000 0.976 71 R CB -0.653 28.755 30.300 -1.487 0.000 0.866 71 R HN 0.393 nan 8.270 nan 0.000 0.449 72 R N -0.305 120.146 120.500 -0.082 0.000 2.313 72 R HA 0.171 4.511 4.340 0.000 0.000 0.199 72 R C 1.347 177.686 176.300 0.065 0.000 0.958 72 R CA 0.746 56.912 56.100 0.110 0.000 1.047 72 R CB 0.239 30.613 30.300 0.123 0.000 0.955 72 R HN 0.137 nan 8.270 nan 0.000 0.481 73 A N 0.166 122.996 122.820 0.017 0.000 2.288 73 A HA 0.318 4.638 4.320 0.000 0.000 0.216 73 A C 1.995 179.609 177.584 0.049 0.000 1.199 73 A CA 0.372 52.426 52.037 0.028 0.000 0.891 73 A CB 0.230 19.233 19.000 0.004 0.000 0.923 73 A HN 0.238 nan 8.150 nan 0.000 0.500 74 A N -0.244 122.604 122.820 0.046 0.000 2.032 74 A HA -0.083 4.237 4.320 0.000 0.000 0.221 74 A C 2.089 179.777 177.584 0.174 0.000 1.165 74 A CA 1.766 53.863 52.037 0.100 0.000 0.645 74 A CB -0.791 18.244 19.000 0.059 0.000 0.807 74 A HN 0.571 nan 8.150 nan 0.000 0.453 75 V N -0.143 119.851 119.914 0.132 0.000 2.490 75 V HA -0.203 3.917 4.120 0.000 0.000 0.250 75 V C 1.856 178.015 176.094 0.108 0.000 1.061 75 V CA 2.596 64.962 62.300 0.110 0.000 1.064 75 V CB -0.424 31.450 31.823 0.084 0.000 0.670 75 V HN 0.566 nan 8.190 nan 0.000 0.461 76 D N -0.929 119.533 120.400 0.104 0.000 2.414 76 D HA -0.031 4.609 4.640 0.000 0.000 0.237 76 D C 2.274 178.651 176.300 0.128 0.000 0.975 76 D CA 1.756 55.818 54.000 0.102 0.000 0.917 76 D CB -0.402 40.441 40.800 0.073 0.000 1.061 76 D HN 0.599 nan 8.370 nan 0.000 0.480 77 T N -1.804 112.817 114.554 0.111 0.000 2.995 77 T HA -0.120 4.230 4.350 0.000 0.000 0.269 77 T C 1.773 176.569 174.700 0.159 0.000 1.091 77 T CA 0.762 62.916 62.100 0.090 0.000 1.128 77 T CB -0.107 68.783 68.868 0.037 0.000 0.891 77 T HN 0.146 nan 8.240 nan 0.000 0.492 78 Y N 0.069 120.405 120.300 0.060 0.000 2.808 78 Y HA 0.289 4.839 4.550 0.000 0.000 0.244 78 Y C 2.434 178.443 175.900 0.182 0.000 1.033 78 Y CA -0.510 57.637 58.100 0.078 0.000 1.415 78 Y CB -0.291 38.153 38.460 -0.028 0.000 1.420 78 Y HN 0.194 nan 8.280 nan 0.000 0.484 79 c N 2.149 120.715 118.600 -0.056 0.000 2.440 79 c HA -0.120 4.450 4.570 0.000 0.000 0.282 79 c C 2.653 176.921 174.090 0.296 0.000 1.223 79 c CA 1.579 57.910 56.329 0.004 0.000 1.744 79 c CB -1.312 41.192 42.510 -0.011 0.000 2.061 79 c HN 0.547 nan 8.230 nan 0.000 0.456 80 R N -0.083 120.584 120.500 0.278 0.000 2.119 80 R HA -0.231 4.109 4.340 0.000 0.000 0.246 80 R C 2.127 178.532 176.300 0.175 0.000 1.146 80 R CA 2.347 58.591 56.100 0.240 0.000 0.962 80 R CB -0.811 29.584 30.300 0.158 0.000 0.863 80 R HN 0.782 nan 8.270 nan 0.000 0.442 81 H N 0.821 119.942 119.070 0.084 0.000 2.352 81 H HA -0.069 4.487 4.556 0.000 0.000 0.299 81 H C 1.660 177.005 175.328 0.028 0.000 1.097 81 H CA 2.031 58.112 56.048 0.056 0.000 1.311 81 H CB -0.078 29.720 29.762 0.059 0.000 1.377 81 H HN 0.121 nan 8.280 nan 0.000 0.504 82 N N -0.561 118.068 118.700 -0.118 0.000 2.354 82 N HA -0.145 4.595 4.740 0.000 0.000 0.179 82 N C 1.544 176.932 175.510 -0.204 0.000 1.021 82 N CA 0.938 53.871 53.050 -0.195 0.000 0.887 82 N CB -0.510 37.927 38.487 -0.082 0.000 0.974 82 N HN 0.473 nan 8.380 nan 0.000 0.437 83 Y N 1.520 121.649 120.300 -0.286 0.000 2.145 83 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 83 Y C 2.376 178.059 175.900 -0.362 0.000 1.145 83 Y CA 1.921 59.742 58.100 -0.464 0.000 1.148 83 Y CB -0.608 37.474 38.460 -0.630 0.000 0.981 83 Y HN 0.033 nan 8.280 nan 0.000 0.507 84 G N -0.515 108.224 108.800 -0.102 0.000 2.446 84 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 84 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 84 G C 1.649 176.392 174.900 -0.261 0.000 1.168 84 G CA 1.701 46.715 45.100 -0.144 0.000 0.771 84 G HN 0.363 nan 8.290 nan 0.000 0.551 85 V N 1.209 120.922 119.914 -0.334 0.000 2.407 85 V HA -0.024 4.096 4.120 0.000 0.000 0.248 85 V C 2.952 178.827 176.094 -0.365 0.000 1.055 85 V CA 2.032 64.168 62.300 -0.273 0.000 1.049 85 V CB -0.857 30.832 31.823 -0.225 0.000 0.662 85 V HN 0.465 nan 8.190 nan 0.000 0.455 86 G N -0.631 107.842 108.800 -0.544 0.000 2.510 86 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 86 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 86 G C 1.244 175.483 174.900 -1.102 0.000 1.151 86 G CA 0.746 45.253 45.100 -0.988 0.000 0.817 86 G HN 0.557 nan 8.290 nan 0.000 0.534 87 E N 1.681 121.368 120.200 -0.856 0.000 2.571 87 E HA -0.438 3.912 4.350 0.000 0.000 0.249 87 E C 2.342 178.633 176.600 -0.515 0.000 1.061 87 E CA 3.276 59.242 56.400 -0.722 0.000 1.264 87 E CB -0.804 28.582 29.700 -0.523 0.000 1.145 87 E HN 0.489 nan 8.360 nan 0.000 0.484 88 S N -0.651 114.777 115.700 -0.453 0.000 2.428 88 S HA -0.089 4.381 4.470 0.000 0.000 0.230 88 S C 1.651 176.185 174.600 -0.110 0.000 1.014 88 S CA 0.920 58.997 58.200 -0.205 0.000 0.957 88 S CB -0.457 62.697 63.200 -0.077 0.000 0.784 88 S HN 0.560 nan 8.310 nan 0.000 0.499 89 F N 1.441 121.307 119.950 -0.140 0.000 2.682 89 F HA 0.487 5.014 4.527 0.000 0.000 0.308 89 F C 1.466 177.167 175.800 -0.165 0.000 1.093 89 F CA 0.019 57.922 58.000 -0.162 0.000 1.244 89 F CB -0.475 38.391 39.000 -0.222 0.000 1.052 89 F HN 0.239 nan 8.300 nan 0.000 0.573 90 T N -3.018 111.375 114.554 -0.268 0.000 3.311 90 T HA 0.110 4.460 4.350 0.000 0.000 0.239 90 T C 1.601 176.344 174.700 0.072 0.000 0.976 90 T CA 0.896 62.996 62.100 0.000 0.000 1.283 90 T CB -0.849 67.966 68.868 -0.089 0.000 1.113 90 T HN -0.023 nan 8.240 nan 0.000 0.392 91 V N 2.228 122.044 119.914 -0.162 0.000 2.568 91 V HA -0.070 4.050 4.120 0.000 0.000 0.253 91 V C 1.944 178.030 176.094 -0.014 0.000 1.072 91 V CA 1.721 63.956 62.300 -0.108 0.000 1.084 91 V CB -0.977 30.681 31.823 -0.276 0.000 0.676 91 V HN 0.573 nan 8.190 nan 0.000 0.469 92 Q N -0.782 119.006 119.800 -0.020 0.000 2.165 92 Q HA 0.238 4.578 4.340 0.000 0.000 0.245 92 Q C 0.623 176.683 176.000 0.100 0.000 0.841 92 Q CA -0.230 55.588 55.803 0.025 0.000 1.078 92 Q CB 0.572 29.298 28.738 -0.020 0.000 1.169 92 Q HN 0.481 nan 8.270 nan 0.000 0.475 93 R N 1.381 122.004 120.500 0.205 0.000 2.298 93 R HA 0.189 4.529 4.340 0.000 0.000 0.310 93 R C -0.732 175.776 176.300 0.346 0.000 1.068 93 R CA -0.144 56.122 56.100 0.277 0.000 0.957 93 R CB 0.531 31.040 30.300 0.348 0.000 1.003 93 R HN -0.101 nan 8.270 nan 0.000 0.454 94 R N 3.925 124.577 120.500 0.254 0.000 2.371 94 R HA 0.335 4.675 4.340 0.000 0.000 0.312 94 R C -1.339 175.112 176.300 0.250 0.000 0.980 94 R CA -0.764 55.491 56.100 0.259 0.000 0.867 94 R CB 1.693 32.093 30.300 0.167 0.000 1.163 94 R HN 0.318 nan 8.270 nan 0.000 0.492 95 V N 2.096 122.206 119.914 0.326 0.000 2.487 95 V HA 0.301 4.421 4.120 0.000 0.000 0.298 95 V C 0.353 176.565 176.094 0.196 0.000 1.028 95 V CA -1.013 61.428 62.300 0.236 0.000 0.860 95 V CB 2.212 34.180 31.823 0.241 0.000 0.991 95 V HN 0.603 nan 8.190 nan 0.000 0.427 96 E N 6.220 126.489 120.200 0.115 0.000 2.316 96 E HA 0.315 4.665 4.350 0.000 0.000 0.275 96 E C -2.385 174.222 176.600 0.012 0.000 1.029 96 E CA -1.537 54.881 56.400 0.031 0.000 0.871 96 E CB 1.196 30.922 29.700 0.043 0.000 1.022 96 E HN 0.437 nan 8.360 nan 0.000 0.418 97 P HA 0.010 nan 4.420 nan 0.000 0.269 97 P C -1.215 176.102 177.300 0.028 0.000 1.215 97 P CA 0.110 63.199 63.100 -0.018 0.000 0.780 97 P CB 0.478 32.017 31.700 -0.270 0.000 0.898 98 K N 1.423 121.874 120.400 0.086 0.000 2.182 98 K HA 0.503 4.824 4.320 0.000 0.000 0.262 98 K C -1.206 175.430 176.600 0.060 0.000 0.957 98 K CA -0.754 55.570 56.287 0.062 0.000 0.842 98 K CB 0.896 33.441 32.500 0.075 0.000 1.099 98 K HN 0.153 nan 8.250 nan 0.000 0.438 99 V N 2.070 122.007 119.914 0.039 0.000 2.815 99 V HA 0.572 4.692 4.120 0.000 0.000 0.314 99 V C -0.350 175.789 176.094 0.075 0.000 1.064 99 V CA -0.736 61.587 62.300 0.039 0.000 0.952 99 V CB 1.841 33.658 31.823 -0.009 0.000 1.020 99 V HN 1.050 nan 8.190 nan 0.000 0.439 100 T N -0.185 114.436 114.554 0.112 0.000 2.816 100 T HA 0.841 5.191 4.350 0.000 0.000 0.299 100 T C -0.963 173.863 174.700 0.211 0.000 1.230 100 T CA -0.752 61.453 62.100 0.175 0.000 1.007 100 T CB 1.867 70.869 68.868 0.223 0.000 1.289 100 T HN 0.460 nan 8.240 nan 0.000 0.508 101 V N 1.016 121.096 119.914 0.278 0.000 3.040 101 V HA 0.941 5.061 4.120 0.000 0.000 0.312 101 V C -1.475 174.822 176.094 0.338 0.000 1.115 101 V CA -1.075 61.361 62.300 0.227 0.000 0.998 101 V CB 1.599 33.562 31.823 0.233 0.000 1.042 101 V HN 1.218 nan 8.190 nan 0.000 0.433 102 Y N 0.824 121.064 120.300 -0.099 0.000 2.841 102 Y HA 0.720 5.270 4.550 0.000 0.000 0.373 102 Y C -3.394 172.320 175.900 -0.311 0.000 1.170 102 Y CA -2.221 55.783 58.100 -0.161 0.000 1.196 102 Y CB 0.857 39.313 38.460 -0.008 0.000 1.433 102 Y HN 0.452 nan 8.280 nan 0.000 0.479 103 P HA 0.333 nan 4.420 nan 0.000 0.284 103 P C -0.245 177.065 177.300 0.016 0.000 1.258 103 P CA -0.208 62.765 63.100 -0.213 0.000 0.824 103 P CB 2.209 33.814 31.700 -0.157 0.000 1.038 114 L N 2.613 123.711 121.223 -0.209 0.000 2.303 114 L HA 0.783 5.123 4.340 0.000 0.000 0.266 114 L C -1.426 175.211 176.870 -0.389 0.000 1.011 114 L CA -0.448 54.229 54.840 -0.271 0.000 0.818 114 L CB 1.682 43.627 42.059 -0.191 0.000 1.326 114 L HN 0.488 nan 8.230 nan 0.000 0.435 115 L N 3.076 124.023 121.223 -0.461 0.000 2.386 115 L HA 0.662 5.002 4.340 0.000 0.000 0.271 115 L C -1.275 175.369 176.870 -0.377 0.000 0.993 115 L CA -0.835 53.654 54.840 -0.585 0.000 0.819 115 L CB 2.218 43.743 42.059 -0.891 0.000 1.294 115 L HN 0.347 nan 8.230 nan 0.000 0.414 116 V N 1.592 121.271 119.914 -0.393 0.000 2.409 116 V HA 0.302 4.422 4.120 0.000 0.000 0.291 116 V C -0.513 175.534 176.094 -0.079 0.000 1.020 116 V CA -0.646 61.456 62.300 -0.330 0.000 0.848 116 V CB 1.729 32.985 31.823 -0.945 0.000 0.990 116 V HN 0.838 nan 8.190 nan 0.000 0.430 117 c N 4.728 123.418 118.600 0.151 0.000 2.264 117 c HA 0.662 5.232 4.570 0.000 0.000 0.324 117 c C 0.691 174.781 174.090 -0.001 0.000 1.267 117 c CA -0.191 56.133 56.329 -0.009 0.000 1.618 117 c CB 0.245 42.550 42.510 -0.341 0.000 2.278 117 c HN 0.950 nan 8.230 nan 0.000 0.499 118 S N 4.841 120.578 115.700 0.061 0.000 2.429 118 S HA 0.723 5.193 4.470 0.000 0.000 0.302 118 S C -0.787 173.877 174.600 0.108 0.000 1.115 118 S CA -0.425 57.850 58.200 0.126 0.000 1.095 118 S CB 0.606 63.956 63.200 0.250 0.000 0.987 118 S HN 0.690 nan 8.310 nan 0.000 0.474 119 V N 5.218 125.211 119.914 0.131 0.000 2.444 119 V HA 0.723 4.843 4.120 0.000 0.000 0.294 119 V C 0.005 176.332 176.094 0.388 0.000 1.022 119 V CA -0.613 61.788 62.300 0.168 0.000 0.850 119 V CB 1.156 33.014 31.823 0.058 0.000 0.992 119 V HN 0.976 nan 8.190 nan 0.000 0.426 120 S N 2.349 118.266 115.700 0.361 0.000 2.661 120 S HA 0.831 5.301 4.470 0.000 0.000 0.285 120 S C 0.579 175.353 174.600 0.291 0.000 1.138 120 S CA -0.003 58.371 58.200 0.290 0.000 0.855 120 S CB 1.884 65.169 63.200 0.142 0.000 1.136 120 S HN 2.318 nan 8.310 nan 0.000 0.484 121 G N 0.505 109.339 108.800 0.057 0.000 2.198 121 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 121 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 121 G C -0.267 174.710 174.900 0.129 0.000 1.025 121 G CA 0.698 45.829 45.100 0.051 0.000 0.769 121 G HN 1.614 nan 8.290 nan 0.000 0.507 122 F N -2.324 117.699 119.950 0.122 0.000 2.575 122 F HA 0.865 5.392 4.527 0.000 0.000 0.330 122 F C -0.371 175.656 175.800 0.380 0.000 1.056 122 F CA -2.663 55.403 58.000 0.110 0.000 0.964 122 F CB 1.560 40.469 39.000 -0.151 0.000 1.258 122 F HN 0.141 nan 8.300 nan 0.000 0.484 123 Y N 1.932 122.548 120.300 0.527 0.000 2.265 123 Y HA 0.499 5.049 4.550 0.000 0.000 0.325 123 Y C -3.364 172.849 175.900 0.521 0.000 1.190 123 Y CA -1.669 56.773 58.100 0.570 0.000 1.224 123 Y CB 1.811 40.520 38.460 0.415 0.000 1.200 123 Y HN 0.483 nan 8.280 nan 0.000 0.421 124 P HA 0.451 nan 4.420 nan 0.000 0.292 124 P C 0.356 177.491 177.300 -0.274 0.000 1.311 124 P CA -0.413 62.314 63.100 -0.621 0.000 0.995 124 P CB 2.037 33.526 31.700 -0.353 0.000 1.387 125 G N 0.009 108.433 108.800 -0.625 0.000 2.432 125 G HA2 -0.121 3.839 3.960 0.000 0.000 0.219 125 G HA3 -0.121 3.839 3.960 0.000 0.000 0.219 125 G C 0.490 175.165 174.900 -0.375 0.000 1.135 125 G CA 0.683 45.171 45.100 -1.021 0.000 0.767 125 G HN 0.670 nan 8.290 nan 0.000 0.550 126 S N -0.443 115.108 115.700 -0.249 0.000 2.549 126 S HA 0.515 4.985 4.470 0.000 0.000 0.283 126 S C -0.400 174.131 174.600 -0.115 0.000 1.320 126 S CA -0.394 57.705 58.200 -0.168 0.000 1.058 126 S CB 1.216 64.319 63.200 -0.163 0.000 0.882 126 S HN 0.368 nan 8.310 nan 0.000 0.498 127 I N 1.220 121.736 120.570 -0.091 0.000 2.828 127 I HA 0.385 4.555 4.170 0.000 0.000 0.295 127 I C -1.601 174.463 176.117 -0.089 0.000 1.459 127 I CA -0.401 60.845 61.300 -0.091 0.000 1.015 127 I CB 2.103 40.003 38.000 -0.167 0.000 1.345 127 I HN 0.823 nan 8.210 nan 0.000 0.449 128 E N 5.063 125.208 120.200 -0.092 0.000 2.266 128 E HA 0.685 5.035 4.350 0.000 0.000 0.268 128 E C -1.658 174.890 176.600 -0.086 0.000 0.879 128 E CA -0.789 55.569 56.400 -0.071 0.000 0.762 128 E CB 3.141 32.812 29.700 -0.048 0.000 1.199 128 E HN 0.242 nan 8.360 nan 0.000 0.422 129 V N 3.231 123.096 119.914 -0.081 0.000 2.524 129 V HA 0.421 4.541 4.120 0.000 0.000 0.297 129 V C -0.559 175.470 176.094 -0.109 0.000 1.035 129 V CA -0.682 61.540 62.300 -0.130 0.000 0.867 129 V CB 1.652 33.373 31.823 -0.170 0.000 1.004 129 V HN 0.582 nan 8.190 nan 0.000 0.426 130 R N 2.655 123.111 120.500 -0.072 0.000 2.803 130 R HA 0.563 4.903 4.340 0.000 0.000 0.276 130 R C -1.628 174.705 176.300 0.056 0.000 0.978 130 R CA -0.627 55.496 56.100 0.038 0.000 0.939 130 R CB 2.618 33.028 30.300 0.183 0.000 1.179 130 R HN 0.608 nan 8.270 nan 0.000 0.472 131 W N 1.638 122.986 121.300 0.080 0.000 2.520 131 W HA 0.429 5.089 4.660 0.000 0.000 0.323 131 W C -0.835 175.678 176.519 -0.010 0.000 1.062 131 W CA -0.402 57.016 57.345 0.121 0.000 1.215 131 W CB 1.162 30.655 29.460 0.054 0.000 1.340 131 W HN 0.321 nan 8.180 nan 0.000 0.516 132 F N 2.660 122.852 119.950 0.403 0.000 2.529 132 F HA 0.458 4.985 4.527 0.000 0.000 0.320 132 F C 0.065 175.946 175.800 0.135 0.000 1.118 132 F CA -1.253 56.870 58.000 0.206 0.000 0.915 132 F CB 1.993 41.070 39.000 0.128 0.000 1.161 132 F HN 0.125 nan 8.300 nan 0.000 0.445 133 R N 3.332 123.903 120.500 0.118 0.000 2.407 133 R HA 0.308 4.648 4.340 0.000 0.000 0.298 133 R C -0.151 176.097 176.300 -0.087 0.000 1.166 133 R CA -0.120 55.892 56.100 -0.147 0.000 1.006 133 R CB 0.058 30.205 30.300 -0.255 0.000 1.145 133 R HN 0.842 nan 8.270 nan 0.000 0.538 134 N N 2.434 121.096 118.700 -0.063 0.000 2.778 134 N HA -0.232 4.508 4.740 0.000 0.000 0.249 134 N C 0.590 176.133 175.510 0.054 0.000 1.069 134 N CA 1.712 54.755 53.050 -0.013 0.000 0.831 134 N CB -0.757 37.703 38.487 -0.046 0.000 1.142 134 N HN 0.967 nan 8.380 nan 0.000 0.573 135 G N -0.589 108.297 108.800 0.144 0.000 2.697 135 G HA2 -0.245 3.715 3.960 0.000 0.000 0.200 135 G HA3 -0.245 3.715 3.960 0.000 0.000 0.200 135 G C -0.216 174.853 174.900 0.281 0.000 1.106 135 G CA 0.098 45.326 45.100 0.214 0.000 0.748 135 G HN 0.392 nan 8.290 nan 0.000 0.503 136 Q N 1.635 121.502 119.800 0.112 0.000 2.313 136 Q HA 0.476 4.816 4.340 0.000 0.000 0.266 136 Q C 0.127 176.057 176.000 -0.116 0.000 0.989 136 Q CA -0.003 55.810 55.803 0.016 0.000 0.890 136 Q CB 1.209 29.939 28.738 -0.012 0.000 1.200 136 Q HN 0.402 nan 8.270 nan 0.000 0.396 137 E N 2.312 122.331 120.200 -0.301 0.000 2.366 137 E HA 0.002 4.352 4.350 0.000 0.000 0.266 137 E C -0.728 175.698 176.600 -0.290 0.000 1.051 137 E CA 0.045 56.066 56.400 -0.632 0.000 0.884 137 E CB 0.805 30.090 29.700 -0.692 0.000 1.006 137 E HN 0.457 nan 8.360 nan 0.000 0.417 138 E N 3.728 123.796 120.200 -0.220 0.000 2.102 138 E HA 0.138 4.488 4.350 0.000 0.000 0.263 138 E C 0.171 176.751 176.600 -0.034 0.000 0.894 138 E CA -0.394 55.962 56.400 -0.073 0.000 0.746 138 E CB 1.327 31.025 29.700 -0.003 0.000 1.129 138 E HN 0.397 nan 8.360 nan 0.000 0.416 139 K N 0.867 121.244 120.400 -0.039 0.000 2.166 139 K HA 0.142 4.462 4.320 0.000 0.000 0.201 139 K C 0.800 177.398 176.600 -0.003 0.000 1.052 139 K CA 0.161 56.437 56.287 -0.018 0.000 0.969 139 K CB 0.360 32.844 32.500 -0.026 0.000 0.761 139 K HN 0.342 nan 8.250 nan 0.000 0.459 140 A N 1.242 124.053 122.820 -0.014 0.000 2.492 140 A HA 0.369 4.689 4.320 0.000 0.000 0.254 140 A C 0.833 178.404 177.584 -0.022 0.000 1.091 140 A CA 0.736 52.764 52.037 -0.016 0.000 0.768 140 A CB -0.517 18.470 19.000 -0.020 0.000 1.028 140 A HN 0.509 nan 8.150 nan 0.000 0.498 141 G N 1.702 110.491 108.800 -0.017 0.000 2.366 141 G HA2 -0.080 3.880 3.960 0.000 0.000 0.299 141 G HA3 -0.080 3.880 3.960 0.000 0.000 0.299 141 G C 0.084 174.966 174.900 -0.029 0.000 1.020 141 G CA 0.150 45.234 45.100 -0.027 0.000 1.026 141 G HN 1.817 nan 8.290 nan 0.000 0.512 142 V N -0.860 119.062 119.914 0.015 0.000 2.405 142 V HA 0.484 4.604 4.120 0.000 0.000 0.264 142 V C 0.948 177.076 176.094 0.057 0.000 1.048 142 V CA -0.957 61.387 62.300 0.074 0.000 0.966 142 V CB 1.218 33.133 31.823 0.153 0.000 1.015 142 V HN 0.337 nan 8.190 nan 0.000 0.477 143 V N 3.958 123.898 119.914 0.044 0.000 2.567 143 V HA 0.611 4.731 4.120 0.000 0.000 0.289 143 V C 0.445 176.580 176.094 0.067 0.000 1.049 143 V CA -0.015 62.306 62.300 0.035 0.000 0.969 143 V CB 1.609 33.435 31.823 0.004 0.000 0.995 143 V HN 0.959 nan 8.190 nan 0.000 0.471 144 S N 1.819 117.551 115.700 0.053 0.000 2.776 144 S HA 0.244 4.714 4.470 0.000 0.000 0.284 144 S C 0.940 175.567 174.600 0.046 0.000 1.160 144 S CA 0.047 58.282 58.200 0.058 0.000 1.051 144 S CB 1.409 64.642 63.200 0.055 0.000 1.037 144 S HN 1.070 nan 8.310 nan 0.000 0.485 145 T N 1.910 116.493 114.554 0.048 0.000 3.052 145 T HA 0.339 4.689 4.350 0.000 0.000 0.270 145 T C 1.335 176.063 174.700 0.046 0.000 1.147 145 T CA 1.067 63.193 62.100 0.044 0.000 1.089 145 T CB -1.059 67.838 68.868 0.049 0.000 0.875 145 T HN 1.893 nan 8.240 nan 0.000 0.541 146 G N 0.654 109.484 108.800 0.050 0.000 2.725 146 G HA2 -0.026 3.934 3.960 0.000 0.000 0.220 146 G HA3 -0.026 3.934 3.960 0.000 0.000 0.220 146 G C -0.869 174.072 174.900 0.069 0.000 1.357 146 G CA -0.399 44.731 45.100 0.050 0.000 0.866 146 G HN 0.831 nan 8.290 nan 0.000 0.548 147 L N -0.023 121.242 121.223 0.069 0.000 2.289 147 L HA 0.853 5.193 4.340 0.000 0.000 0.285 147 L C 0.097 177.045 176.870 0.130 0.000 1.049 147 L CA -0.673 54.225 54.840 0.098 0.000 0.804 147 L CB 1.127 43.212 42.059 0.042 0.000 1.195 147 L HN 0.578 nan 8.230 nan 0.000 0.428 148 I N 4.157 124.834 120.570 0.179 0.000 2.466 148 I HA 0.308 4.478 4.170 0.000 0.000 0.289 148 I C -0.729 175.513 176.117 0.207 0.000 1.026 148 I CA -0.645 60.747 61.300 0.153 0.000 1.078 148 I CB 2.058 40.104 38.000 0.077 0.000 1.249 148 I HN 0.619 nan 8.210 nan 0.000 0.429 149 Q N 5.090 124.958 119.800 0.113 0.000 2.349 149 Q HA 0.258 4.598 4.340 0.000 0.000 0.254 149 Q C -0.027 175.830 176.000 -0.239 0.000 0.980 149 Q CA -0.050 55.655 55.803 -0.164 0.000 0.924 149 Q CB 0.668 29.371 28.738 -0.058 0.000 1.209 149 Q HN 0.606 nan 8.270 nan 0.000 0.445 150 N N 2.940 121.436 118.700 -0.341 0.000 2.512 150 N HA 0.044 4.784 4.740 0.000 0.000 0.183 150 N C 0.758 176.158 175.510 -0.183 0.000 1.073 150 N CA 0.586 53.508 53.050 -0.214 0.000 0.911 150 N CB 0.249 38.617 38.487 -0.199 0.000 0.964 150 N HN 0.925 nan 8.380 nan 0.000 0.447 151 G N 1.137 109.791 108.800 -0.244 0.000 2.194 151 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 151 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 151 G C 0.042 174.848 174.900 -0.156 0.000 0.987 151 G CA 0.470 45.457 45.100 -0.189 0.000 0.635 151 G HN 0.555 nan 8.290 nan 0.000 0.520 152 D N -1.797 118.518 120.400 -0.142 0.000 2.740 152 D HA 0.258 4.898 4.640 0.000 0.000 0.301 152 D C 0.524 176.897 176.300 0.122 0.000 1.408 152 D CA -0.746 53.273 54.000 0.031 0.000 0.808 152 D CB -1.010 39.791 40.800 0.002 0.000 1.128 152 D HN 0.650 nan 8.370 nan 0.000 0.465 153 W N 0.863 121.980 121.300 -0.305 0.000 4.706 153 W HA -0.219 4.441 4.660 0.000 0.000 0.366 153 W C -0.045 176.295 176.519 -0.298 0.000 1.382 153 W CA 1.000 58.084 57.345 -0.435 0.000 0.832 153 W CB -2.666 26.492 29.460 -0.502 0.000 2.504 153 W HN 0.349 nan 8.180 nan 0.000 1.403 154 T N -3.331 111.129 114.554 -0.157 0.000 2.894 154 T HA 0.813 5.163 4.350 0.000 0.000 0.309 154 T C -0.572 173.872 174.700 -0.426 0.000 1.208 154 T CA -1.004 61.029 62.100 -0.111 0.000 1.016 154 T CB 2.240 71.068 68.868 -0.066 0.000 1.192 154 T HN -0.051 nan 8.240 nan 0.000 0.491 155 F N 0.669 120.329 119.950 -0.484 0.000 2.631 155 F HA 0.813 5.340 4.527 0.000 0.000 0.350 155 F C 0.250 175.461 175.800 -0.981 0.000 1.080 155 F CA -0.719 56.865 58.000 -0.694 0.000 1.026 155 F CB 2.079 40.591 39.000 -0.813 0.000 1.347 155 F HN 0.963 nan 8.300 nan 0.000 0.501 156 Q N -0.648 118.964 119.800 -0.313 0.000 2.633 156 Q HA 0.669 5.009 4.340 0.000 0.000 0.289 156 Q C -1.662 174.446 176.000 0.181 0.000 0.940 156 Q CA -0.977 54.808 55.803 -0.031 0.000 0.785 156 Q CB 2.498 31.244 28.738 0.013 0.000 1.467 156 Q HN 0.664 nan 8.270 nan 0.000 0.401 157 T N 0.180 114.888 114.554 0.256 0.000 2.786 157 T HA 0.638 4.988 4.350 0.000 0.000 0.316 157 T C -2.195 172.587 174.700 0.137 0.000 1.503 157 T CA -0.467 61.744 62.100 0.184 0.000 1.019 157 T CB 1.506 70.492 68.868 0.197 0.000 1.415 157 T HN 0.480 nan 8.240 nan 0.000 0.496 158 L N 2.249 123.530 121.223 0.097 0.000 2.408 158 L HA 0.789 5.129 4.340 0.000 0.000 0.268 158 L C -0.758 176.155 176.870 0.072 0.000 0.986 158 L CA -0.690 54.196 54.840 0.077 0.000 0.820 158 L CB 2.189 44.290 42.059 0.069 0.000 1.303 158 L HN 0.498 nan 8.230 nan 0.000 0.411 159 V N 3.220 123.184 119.914 0.083 0.000 2.487 159 V HA 0.630 4.750 4.120 0.000 0.000 0.298 159 V C -0.237 176.062 176.094 0.342 0.000 1.028 159 V CA -0.539 61.863 62.300 0.169 0.000 0.860 159 V CB 1.632 33.518 31.823 0.104 0.000 0.991 159 V HN 0.690 nan 8.190 nan 0.000 0.427 160 M N 5.598 125.340 119.600 0.238 0.000 2.578 160 M HA 0.679 5.159 4.480 0.000 0.000 0.321 160 M C -0.967 175.292 176.300 -0.068 0.000 1.182 160 M CA -0.544 54.804 55.300 0.080 0.000 0.965 160 M CB 1.761 34.334 32.600 -0.046 0.000 1.694 160 M HN 0.449 nan 8.290 nan 0.000 0.461 161 L N 1.882 122.830 121.223 -0.458 0.000 2.349 161 L HA 0.467 4.807 4.340 0.000 0.000 0.278 161 L C -0.983 175.625 176.870 -0.436 0.000 0.996 161 L CA -0.222 54.250 54.840 -0.613 0.000 0.825 161 L CB 1.596 42.899 42.059 -1.259 0.000 1.243 161 L HN 0.729 nan 8.230 nan 0.000 0.412 162 E N 3.873 123.909 120.200 -0.273 0.000 1.941 162 E HA 0.441 4.791 4.350 0.000 0.000 0.275 162 E C -0.829 175.650 176.600 -0.201 0.000 1.113 162 E CA -0.234 56.039 56.400 -0.211 0.000 0.878 162 E CB 0.252 29.874 29.700 -0.131 0.000 1.070 162 E HN 0.613 nan 8.360 nan 0.000 0.399 163 T N -1.406 112.997 114.554 -0.252 0.000 3.071 163 T HA 0.186 4.536 4.350 0.000 0.000 0.311 163 T C -0.174 174.412 174.700 -0.189 0.000 1.042 163 T CA -0.822 61.174 62.100 -0.173 0.000 1.028 163 T CB 1.188 69.997 68.868 -0.099 0.000 1.068 163 T HN 0.093 nan 8.240 nan 0.000 0.451 164 V N 5.108 124.968 119.914 -0.090 0.000 2.450 164 V HA 0.217 4.337 4.120 0.000 0.000 0.281 164 V C -1.762 174.335 176.094 0.004 0.000 1.019 164 V CA -0.900 61.368 62.300 -0.053 0.000 1.062 164 V CB 0.163 31.976 31.823 -0.017 0.000 0.979 164 V HN 0.750 nan 8.190 nan 0.000 0.477 165 P HA 0.364 nan 4.420 nan 0.000 0.272 165 P C -0.476 176.915 177.300 0.152 0.000 1.230 165 P CA -0.388 62.803 63.100 0.153 0.000 0.788 165 P CB 0.719 32.557 31.700 0.231 0.000 0.949 166 R N -0.162 120.450 120.500 0.186 0.000 2.902 166 R HA 0.586 4.926 4.340 0.000 0.000 0.258 166 R C 0.015 176.377 176.300 0.104 0.000 1.071 166 R CA -0.701 55.467 56.100 0.114 0.000 1.024 166 R CB 0.992 31.345 30.300 0.088 0.000 1.184 166 R HN 0.544 nan 8.270 nan 0.000 0.492 167 S N -0.336 115.397 115.700 0.055 0.000 2.603 167 S HA 0.523 4.993 4.470 0.000 0.000 0.268 167 S C 1.006 175.618 174.600 0.020 0.000 1.317 167 S CA 0.302 58.516 58.200 0.025 0.000 1.012 167 S CB 1.058 64.264 63.200 0.009 0.000 0.926 167 S HN 0.893 nan 8.310 nan 0.000 0.539 168 G N 1.283 110.080 108.800 -0.004 0.000 4.886 168 G HA2 -0.305 3.655 3.960 0.000 0.000 0.305 168 G HA3 -0.305 3.655 3.960 0.000 0.000 0.305 168 G C -0.111 174.792 174.900 0.006 0.000 1.483 168 G CA 0.102 45.198 45.100 -0.007 0.000 1.029 168 G HN 1.141 nan 8.290 nan 0.000 0.746 169 E N 0.159 120.382 120.200 0.038 0.000 2.213 169 E HA 0.008 4.358 4.350 0.000 0.000 0.359 169 E C -0.169 176.484 176.600 0.088 0.000 0.668 169 E CA 1.071 57.504 56.400 0.055 0.000 1.313 169 E CB 0.092 29.912 29.700 0.198 0.000 0.552 169 E HN 0.688 nan 8.360 nan 0.000 0.416 170 V N 6.131 126.046 119.914 0.001 0.000 2.304 170 V HA 0.180 4.300 4.120 0.000 0.000 0.278 170 V C -0.653 175.486 176.094 0.075 0.000 1.018 170 V CA -0.495 61.858 62.300 0.088 0.000 0.814 170 V CB 0.143 31.997 31.823 0.052 0.000 1.021 170 V HN 0.435 nan 8.190 nan 0.000 0.440 171 Y N 2.253 122.728 120.300 0.293 0.000 2.316 171 Y HA 0.518 5.068 4.550 0.000 0.000 0.331 171 Y C 1.008 177.155 175.900 0.412 0.000 1.083 171 Y CA -0.051 58.262 58.100 0.355 0.000 1.206 171 Y CB 1.484 40.151 38.460 0.345 0.000 1.195 171 Y HN 0.469 nan 8.280 nan 0.000 0.497 172 T N 2.933 117.801 114.554 0.524 0.000 2.841 172 T HA 0.256 4.606 4.350 0.000 0.000 0.283 172 T C -1.252 173.671 174.700 0.372 0.000 1.000 172 T CA -0.585 61.741 62.100 0.378 0.000 0.977 172 T CB 1.091 70.065 68.868 0.177 0.000 0.979 172 T HN 0.734 nan 8.240 nan 0.000 0.446 173 c N 4.295 122.953 118.600 0.097 0.000 2.239 173 c HA 0.555 5.125 4.570 0.000 0.000 0.325 173 c C 0.226 174.200 174.090 -0.194 0.000 1.231 173 c CA -0.430 55.726 56.329 -0.289 0.000 1.652 173 c CB -0.567 41.564 42.510 -0.631 0.000 2.284 173 c HN 0.944 nan 8.230 nan 0.000 0.499 174 Q N 4.055 123.764 119.800 -0.150 0.000 2.241 174 Q HA 0.730 5.070 4.340 0.000 0.000 0.254 174 Q C -1.231 174.683 176.000 -0.143 0.000 0.917 174 Q CA -0.360 55.351 55.803 -0.154 0.000 0.919 174 Q CB 1.329 29.967 28.738 -0.167 0.000 1.237 174 Q HN 0.709 nan 8.270 nan 0.000 0.434 175 V N 3.039 122.872 119.914 -0.136 0.000 2.709 175 V HA 0.489 4.609 4.120 0.000 0.000 0.308 175 V C -1.060 174.971 176.094 -0.105 0.000 1.062 175 V CA -0.844 61.371 62.300 -0.141 0.000 0.901 175 V CB 2.003 33.722 31.823 -0.172 0.000 1.003 175 V HN 0.858 nan 8.190 nan 0.000 0.425 176 E N 3.105 123.250 120.200 -0.093 0.000 2.256 176 E HA 0.611 4.961 4.350 0.000 0.000 0.268 176 E C -1.381 175.202 176.600 -0.029 0.000 0.877 176 E CA -0.706 55.660 56.400 -0.055 0.000 0.757 176 E CB 2.594 32.264 29.700 -0.051 0.000 1.183 176 E HN 0.774 nan 8.360 nan 0.000 0.418 177 H N 2.964 121.955 119.070 -0.132 0.000 3.085 177 H HA 0.156 4.712 4.556 0.000 0.000 0.356 177 H C -2.394 172.885 175.328 -0.081 0.000 1.178 177 H CA -1.822 54.143 56.048 -0.139 0.000 1.214 177 H CB 2.435 32.081 29.762 -0.192 0.000 1.881 177 H HN 0.300 nan 8.280 nan 0.000 0.538 178 P HA -0.053 nan 4.420 nan 0.000 0.244 178 P C 0.824 178.080 177.300 -0.072 0.000 1.211 178 P CA 0.629 63.575 63.100 -0.257 0.000 0.760 178 P CB 0.005 31.533 31.700 -0.287 0.000 0.961 179 S N -1.342 114.441 115.700 0.138 0.000 2.548 179 S HA 0.147 4.617 4.470 0.000 0.000 0.215 179 S C 0.746 175.419 174.600 0.121 0.000 0.976 179 S CA -0.167 58.155 58.200 0.203 0.000 0.908 179 S CB -0.674 62.729 63.200 0.338 0.000 0.781 179 S HN 0.058 nan 8.310 nan 0.000 0.519 180 V N 0.250 120.220 119.914 0.093 0.000 2.483 180 V HA 0.597 4.717 4.120 0.000 0.000 0.297 180 V C 1.141 177.244 176.094 0.015 0.000 1.027 180 V CA -0.264 62.062 62.300 0.043 0.000 0.855 180 V CB 0.642 32.483 31.823 0.030 0.000 0.995 180 V HN 0.292 nan 8.190 nan 0.000 0.424 181 T N 1.188 115.746 114.554 0.006 0.000 2.833 181 T HA -0.029 4.321 4.350 0.000 0.000 0.269 181 T C 0.907 175.600 174.700 -0.012 0.000 1.054 181 T CA 1.379 63.476 62.100 -0.005 0.000 1.135 181 T CB -0.151 68.715 68.868 -0.003 0.000 0.869 181 T HN 0.671 nan 8.240 nan 0.000 0.466 182 S N 2.790 118.483 115.700 -0.012 0.000 2.565 182 S HA 0.551 5.021 4.470 0.000 0.000 0.290 182 S C -2.584 171.999 174.600 -0.029 0.000 1.150 182 S CA -1.350 56.837 58.200 -0.021 0.000 1.058 182 S CB 1.442 64.629 63.200 -0.021 0.000 1.032 182 S HN 0.333 nan 8.310 nan 0.000 0.510 183 P HA 0.163 nan 4.420 nan 0.000 0.268 183 P C -1.050 176.212 177.300 -0.063 0.000 1.205 183 P CA -0.219 62.846 63.100 -0.058 0.000 0.771 183 P CB 0.339 31.992 31.700 -0.079 0.000 0.858 184 L N 3.406 124.588 121.223 -0.068 0.000 2.278 184 L HA 0.259 4.599 4.340 0.000 0.000 0.287 184 L C 0.801 177.618 176.870 -0.088 0.000 1.072 184 L CA 0.082 54.881 54.840 -0.068 0.000 0.819 184 L CB 0.502 42.523 42.059 -0.063 0.000 1.176 184 L HN 0.451 nan 8.230 nan 0.000 0.435 185 T N 0.845 115.351 114.554 -0.080 0.000 2.823 185 T HA 0.700 5.050 4.350 0.000 0.000 0.279 185 T C -0.416 174.260 174.700 -0.040 0.000 0.998 185 T CA -0.798 61.249 62.100 -0.088 0.000 0.994 185 T CB 2.102 70.901 68.868 -0.115 0.000 0.960 185 T HN 0.151 nan 8.240 nan 0.000 0.448 186 V N 3.261 123.165 119.914 -0.017 0.000 2.532 186 V HA 0.353 4.473 4.120 0.000 0.000 0.294 186 V C 0.021 176.187 176.094 0.120 0.000 1.036 186 V CA -0.916 61.410 62.300 0.044 0.000 0.876 186 V CB 1.422 33.272 31.823 0.045 0.000 1.012 186 V HN 1.088 nan 8.190 nan 0.000 0.432 187 E N 3.946 124.235 120.200 0.148 0.000 2.280 187 E HA 0.546 4.896 4.350 0.000 0.000 0.264 187 E C -1.218 175.589 176.600 0.344 0.000 1.064 187 E CA -0.744 55.794 56.400 0.231 0.000 0.900 187 E CB 2.182 31.976 29.700 0.156 0.000 1.123 187 E HN 0.545 nan 8.360 nan 0.000 0.418 188 W N 1.324 122.742 121.300 0.197 0.000 3.129 188 W HA 0.401 5.061 4.660 0.000 0.000 0.333 188 W C -1.306 175.328 176.519 0.193 0.000 1.141 188 W CA -0.643 56.811 57.345 0.182 0.000 1.224 188 W CB 1.645 31.222 29.460 0.195 0.000 1.393 188 W HN 0.519 nan 8.180 nan 0.000 0.499 189 R N 4.195 124.331 120.500 -0.607 0.000 2.670 189 R HA 0.835 5.175 4.340 0.000 0.000 0.289 189 R C -0.285 175.344 176.300 -1.118 0.000 0.965 189 R CA -0.973 54.780 56.100 -0.579 0.000 0.899 189 R CB 1.865 32.002 30.300 -0.271 0.000 1.173 189 R HN 0.495 nan 8.270 nan 0.000 0.456 190 A N 0.000 122.395 122.820 -0.709 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.731 52.037 -0.510 0.000 0.836 190 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486