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 2icw_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTXXXX 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 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 D N 1.054 121.457 120.400 0.006 0.000 2.342 2 D HA 0.400 5.040 4.640 -0.000 0.000 0.260 2 D C 1.214 177.516 176.300 0.003 0.000 1.278 2 D CA 0.419 54.424 54.000 0.007 0.000 0.910 2 D CB 0.749 41.554 40.800 0.009 0.000 1.079 2 D HN 0.432 nan 8.370 nan 0.000 0.496 3 T N 0.582 115.138 114.554 0.004 0.000 3.393 3 T HA 0.285 4.635 4.350 -0.000 0.000 0.298 3 T C 0.686 175.385 174.700 -0.002 0.000 1.004 3 T CA -0.685 61.413 62.100 -0.003 0.000 0.956 3 T CB -0.016 68.851 68.868 -0.002 0.000 1.182 3 T HN 0.163 nan 8.240 nan 0.000 0.497 4 R N 3.056 123.560 120.500 0.008 0.000 2.491 4 R HA 0.371 4.711 4.340 -0.000 0.000 0.283 4 R C -2.152 174.141 176.300 -0.013 0.000 1.072 4 R CA -1.444 54.669 56.100 0.022 0.000 1.048 4 R CB 0.068 30.398 30.300 0.049 0.000 0.983 4 R HN 0.291 nan 8.270 nan 0.000 0.450 5 P HA 0.062 nan 4.420 nan 0.000 0.269 5 P C -0.716 176.383 177.300 -0.335 0.000 1.215 5 P CA -0.134 62.854 63.100 -0.187 0.000 0.780 5 P CB 0.769 32.367 31.700 -0.170 0.000 0.898 6 R N 1.170 121.368 120.500 -0.503 0.000 2.668 6 R HA 0.681 5.021 4.340 -0.000 0.000 0.279 6 R C -0.777 175.013 176.300 -0.849 0.000 0.976 6 R CA -0.411 55.418 56.100 -0.452 0.000 0.978 6 R CB 0.638 30.817 30.300 -0.202 0.000 1.133 6 R HN 0.384 nan 8.270 nan 0.000 0.484 7 F N 2.468 122.442 119.950 0.039 0.000 2.562 7 F HA 0.478 5.004 4.527 -0.001 0.000 0.319 7 F C -0.836 175.016 175.800 0.088 0.000 1.154 7 F CA -0.897 57.142 58.000 0.066 0.000 0.931 7 F CB 1.533 40.632 39.000 0.165 0.000 1.198 7 F HN 0.168 nan 8.300 nan 0.000 0.444 8 L N 4.019 125.332 121.223 0.150 0.000 2.370 8 L HA 0.650 4.989 4.340 -0.000 0.000 0.266 8 L C -1.842 175.233 176.870 0.341 0.000 1.002 8 L CA -0.635 54.313 54.840 0.180 0.000 0.818 8 L CB 2.428 44.513 42.059 0.042 0.000 1.325 8 L HN 0.772 nan 8.230 nan 0.000 0.418 9 W N 5.922 127.303 121.300 0.134 0.000 2.781 9 W HA 0.526 5.185 4.660 -0.002 0.000 0.333 9 W C -1.801 174.783 176.519 0.107 0.000 1.047 9 W CA -0.481 56.967 57.345 0.172 0.000 1.236 9 W CB 2.056 31.637 29.460 0.201 0.000 1.394 9 W HN 0.608 nan 8.180 nan 0.000 0.466 10 Q N 4.779 124.310 119.800 -0.449 0.000 2.394 10 Q HA 0.617 4.957 4.340 -0.000 0.000 0.273 10 Q C -1.348 174.281 176.000 -0.619 0.000 1.089 10 Q CA -1.022 54.558 55.803 -0.373 0.000 0.812 10 Q CB 3.788 32.401 28.738 -0.208 0.000 1.353 10 Q HN 0.507 nan 8.270 nan 0.000 0.438 11 L N 1.635 122.635 121.223 -0.373 0.000 2.410 11 L HA 0.593 4.933 4.340 -0.000 0.000 0.270 11 L C -1.563 175.118 176.870 -0.316 0.000 0.983 11 L CA -0.524 54.079 54.840 -0.395 0.000 0.822 11 L CB 1.812 43.727 42.059 -0.239 0.000 1.285 11 L HN 0.560 nan 8.230 nan 0.000 0.409 12 K N 4.415 124.561 120.400 -0.423 0.000 2.427 12 K HA 0.528 4.848 4.320 -0.000 0.000 0.252 12 K C -1.705 174.641 176.600 -0.424 0.000 0.931 12 K CA -0.389 55.734 56.287 -0.274 0.000 0.793 12 K CB 2.492 34.919 32.500 -0.123 0.000 1.211 12 K HN 0.280 nan 8.250 nan 0.000 0.426 13 F N 1.982 121.974 119.950 0.069 0.000 2.430 13 F HA 0.265 4.793 4.527 0.001 0.000 0.362 13 F C -0.039 175.844 175.800 0.139 0.000 1.103 13 F CA -0.714 57.356 58.000 0.118 0.000 1.045 13 F CB 1.475 40.546 39.000 0.118 0.000 1.276 13 F HN 0.295 nan 8.300 nan 0.000 0.444 14 E N 2.665 122.983 120.200 0.197 0.000 2.134 14 E HA 0.398 4.747 4.350 -0.000 0.000 0.278 14 E C -1.126 175.413 176.600 -0.103 0.000 0.959 14 E CA -0.630 55.765 56.400 -0.008 0.000 0.783 14 E CB 1.444 31.093 29.700 -0.084 0.000 1.095 14 E HN 0.452 nan 8.360 nan 0.000 0.399 15 c N 4.127 122.591 118.600 -0.227 0.000 2.251 15 c HA 0.271 4.841 4.570 -0.000 0.000 0.323 15 c C -0.176 173.492 174.090 -0.705 0.000 1.241 15 c CA -0.750 55.343 56.329 -0.393 0.000 1.601 15 c CB -0.652 41.669 42.510 -0.315 0.000 2.251 15 c HN 0.670 nan 8.230 nan 0.000 0.488 16 H N 2.833 121.619 119.070 -0.472 0.000 2.519 16 H HA 0.392 4.949 4.556 0.001 0.000 0.316 16 H C -0.778 174.123 175.328 -0.710 0.000 1.065 16 H CA -0.008 55.770 56.048 -0.450 0.000 1.264 16 H CB 0.912 30.572 29.762 -0.171 0.000 1.413 16 H HN 0.505 nan 8.280 nan 0.000 0.465 17 F N 3.240 123.036 119.950 -0.256 0.000 2.436 17 F HA 0.341 4.868 4.527 -0.001 0.000 0.340 17 F C -0.302 175.187 175.800 -0.518 0.000 1.113 17 F CA -0.739 57.117 58.000 -0.240 0.000 1.022 17 F CB 0.944 39.885 39.000 -0.097 0.000 1.128 17 F HN 0.302 nan 8.300 nan 0.000 0.466 18 F N 1.618 121.665 119.950 0.162 0.000 2.493 18 F HA 0.338 4.865 4.527 0.000 0.000 0.329 18 F C 0.126 175.965 175.800 0.064 0.000 1.126 18 F CA -1.538 56.519 58.000 0.094 0.000 0.937 18 F CB 1.476 40.502 39.000 0.045 0.000 1.146 18 F HN 0.558 nan 8.300 nan 0.000 0.442 19 N N 2.728 121.543 118.700 0.191 0.000 2.573 19 N HA -0.108 4.632 4.740 -0.000 0.000 0.280 19 N C 0.443 175.991 175.510 0.063 0.000 1.187 19 N CA 1.340 54.457 53.050 0.111 0.000 0.717 19 N CB -0.655 37.894 38.487 0.103 0.000 0.899 19 N HN 1.304 nan 8.380 nan 0.000 0.546 20 G N 1.568 110.388 108.800 0.034 0.000 2.557 20 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.292 20 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.292 20 G C 0.533 175.304 174.900 -0.215 0.000 1.162 20 G CA 1.337 46.399 45.100 -0.064 0.000 0.964 20 G HN 1.812 nan 8.290 nan 0.000 0.541 21 T N -2.212 112.216 114.554 -0.210 0.000 3.393 21 T HA 0.589 4.939 4.350 -0.000 0.000 0.298 21 T C 1.099 175.800 174.700 0.002 0.000 1.004 21 T CA 1.098 63.114 62.100 -0.140 0.000 0.956 21 T CB 1.220 69.897 68.868 -0.319 0.000 1.182 21 T HN 0.731 nan 8.240 nan 0.000 0.497 22 E N 1.600 121.817 120.200 0.028 0.000 2.106 22 E HA -0.027 4.322 4.350 -0.000 0.000 0.192 22 E C 0.980 177.621 176.600 0.069 0.000 0.984 22 E CA 0.467 56.892 56.400 0.042 0.000 0.806 22 E CB 0.320 30.044 29.700 0.041 0.000 0.750 22 E HN 0.415 nan 8.360 nan 0.000 0.458 23 R N 0.265 120.845 120.500 0.133 0.000 2.480 23 R HA 0.404 4.743 4.340 -0.000 0.000 0.306 23 R C -1.832 174.614 176.300 0.243 0.000 0.958 23 R CA -0.488 55.701 56.100 0.148 0.000 0.861 23 R CB 1.919 32.280 30.300 0.102 0.000 1.171 23 R HN -0.054 nan 8.270 nan 0.000 0.445 24 V N 4.921 124.916 119.914 0.135 0.000 2.531 24 V HA 0.491 4.611 4.120 -0.000 0.000 0.301 24 V C -0.563 175.562 176.094 0.051 0.000 1.034 24 V CA -0.819 61.508 62.300 0.044 0.000 0.865 24 V CB 1.864 33.678 31.823 -0.015 0.000 0.995 24 V HN 0.705 nan 8.190 nan 0.000 0.424 25 R N 4.115 124.658 120.500 0.072 0.000 2.480 25 R HA 0.726 5.066 4.340 -0.000 0.000 0.306 25 R C -1.775 174.579 176.300 0.090 0.000 0.958 25 R CA -0.708 55.454 56.100 0.104 0.000 0.861 25 R CB 1.677 32.086 30.300 0.181 0.000 1.171 25 R HN 0.587 nan 8.270 nan 0.000 0.445 26 L N 5.633 126.922 121.223 0.110 0.000 2.296 26 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 26 L C -1.640 175.350 176.870 0.201 0.000 1.023 26 L CA -0.409 54.535 54.840 0.174 0.000 0.812 26 L CB 1.521 43.734 42.059 0.257 0.000 1.223 26 L HN 0.660 nan 8.230 nan 0.000 0.421 27 L N 5.261 126.610 121.223 0.210 0.000 2.342 27 L HA 0.504 4.844 4.340 -0.000 0.000 0.276 27 L C -0.704 176.269 176.870 0.173 0.000 0.997 27 L CA -0.396 54.548 54.840 0.173 0.000 0.838 27 L CB 1.648 43.808 42.059 0.168 0.000 1.224 27 L HN 0.746 nan 8.230 nan 0.000 0.416 28 E N 6.376 126.691 120.200 0.191 0.000 2.151 28 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 28 E C -1.134 175.474 176.600 0.012 0.000 0.936 28 E CA -0.700 55.736 56.400 0.061 0.000 0.777 28 E CB 1.049 30.861 29.700 0.188 0.000 1.108 28 E HN 0.554 nan 8.360 nan 0.000 0.401 29 R N 2.787 123.204 120.500 -0.138 0.000 2.673 29 R HA 0.573 4.913 4.340 -0.000 0.000 0.281 29 R C -1.319 174.873 176.300 -0.179 0.000 0.991 29 R CA -0.836 55.222 56.100 -0.070 0.000 0.896 29 R CB 1.060 31.337 30.300 -0.040 0.000 1.201 29 R HN 0.379 nan 8.270 nan 0.000 0.457 30 C N 3.092 122.330 119.300 -0.103 0.000 2.322 30 C HA 0.610 5.070 4.460 -0.000 0.000 0.324 30 C C -0.005 174.774 174.990 -0.352 0.000 1.284 30 C CA -0.569 58.257 59.018 -0.320 0.000 1.606 30 C CB -0.095 27.645 27.740 0.001 0.000 2.251 30 C HN 0.710 nan 8.230 nan 0.000 0.502 31 I N 3.182 123.396 120.570 -0.594 0.000 2.410 31 I HA 0.274 4.443 4.170 -0.000 0.000 0.286 31 I C -0.734 175.298 176.117 -0.142 0.000 1.009 31 I CA -0.494 60.642 61.300 -0.274 0.000 1.111 31 I CB 0.969 38.856 38.000 -0.188 0.000 1.262 31 I HN 0.649 nan 8.210 nan 0.000 0.443 32 Y N 8.151 128.493 120.300 0.071 0.000 2.353 32 Y HA 0.310 4.860 4.550 -0.001 0.000 0.340 32 Y C 0.887 176.891 175.900 0.174 0.000 0.972 32 Y CA 0.130 58.421 58.100 0.318 0.000 1.157 32 Y CB 0.279 38.999 38.460 0.434 0.000 1.157 32 Y HN 0.778 nan 8.280 nan 0.000 0.495 33 N N 2.763 121.225 118.700 -0.397 0.000 3.084 33 N HA -0.371 4.369 4.740 -0.000 0.000 0.197 33 N C 0.266 175.683 175.510 -0.154 0.000 0.452 33 N CA 1.899 54.729 53.050 -0.366 0.000 1.891 33 N CB -0.811 37.356 38.487 -0.533 0.000 1.456 33 N HN 0.818 nan 8.380 nan 0.000 0.380 34 Q N 1.581 121.316 119.800 -0.108 0.000 2.086 34 Q HA 0.194 4.534 4.340 -0.000 0.000 0.220 34 Q C -0.902 175.087 176.000 -0.019 0.000 0.792 34 Q CA 0.029 55.798 55.803 -0.056 0.000 1.062 34 Q CB 0.853 29.561 28.738 -0.051 0.000 1.198 34 Q HN 0.440 nan 8.270 nan 0.000 0.466 35 E N 1.289 121.496 120.200 0.010 0.000 2.155 35 E HA 0.137 4.487 4.350 -0.000 0.000 0.264 35 E C -1.091 175.554 176.600 0.076 0.000 0.886 35 E CA -0.268 56.164 56.400 0.054 0.000 0.752 35 E CB 1.183 30.939 29.700 0.094 0.000 1.133 35 E HN 0.122 nan 8.360 nan 0.000 0.414 36 E N 2.869 123.097 120.200 0.045 0.000 2.366 36 E HA 0.001 4.351 4.350 -0.000 0.000 0.266 36 E C 0.245 176.898 176.600 0.088 0.000 1.015 36 E CA 0.282 56.707 56.400 0.042 0.000 0.906 36 E CB 0.712 30.427 29.700 0.025 0.000 0.979 36 E HN 0.659 nan 8.360 nan 0.000 0.443 37 S N 2.797 118.570 115.700 0.122 0.000 2.499 37 S HA 0.141 4.611 4.470 -0.000 0.000 0.225 37 S C 0.389 175.077 174.600 0.147 0.000 1.050 37 S CA -0.047 58.244 58.200 0.153 0.000 0.928 37 S CB 0.441 63.776 63.200 0.225 0.000 0.803 37 S HN 0.286 nan 8.310 nan 0.000 0.506 38 V N 1.313 121.335 119.914 0.180 0.000 3.120 38 V HA 0.770 4.890 4.120 -0.000 0.000 0.303 38 V C -0.898 175.368 176.094 0.286 0.000 1.238 38 V CA -1.285 61.160 62.300 0.241 0.000 1.008 38 V CB 1.954 33.966 31.823 0.316 0.000 1.064 38 V HN 0.750 nan 8.190 nan 0.000 0.434 39 R N 1.415 122.117 120.500 0.336 0.000 2.733 39 R HA 0.801 5.141 4.340 -0.000 0.000 0.272 39 R C -2.201 174.269 176.300 0.284 0.000 1.029 39 R CA -0.772 55.505 56.100 0.294 0.000 0.888 39 R CB 2.037 32.417 30.300 0.133 0.000 1.251 39 R HN 0.722 nan 8.270 nan 0.000 0.464 40 F N 1.751 121.667 119.950 -0.055 0.000 2.553 40 F HA 0.403 4.930 4.527 0.001 0.000 0.335 40 F C -1.425 174.289 175.800 -0.143 0.000 1.148 40 F CA -0.734 57.063 58.000 -0.338 0.000 0.963 40 F CB 1.867 40.358 39.000 -0.848 0.000 1.217 40 F HN 0.622 nan 8.300 nan 0.000 0.441 41 D N 3.576 123.570 120.400 -0.676 0.000 2.349 41 D HA 0.142 4.782 4.640 -0.000 0.000 0.232 41 D C 1.002 176.829 176.300 -0.789 0.000 1.071 41 D CA 0.070 53.783 54.000 -0.477 0.000 0.832 41 D CB 1.975 42.623 40.800 -0.254 0.000 1.086 41 D HN 0.617 nan 8.370 nan 0.000 0.504 42 S N 2.677 118.056 115.700 -0.536 0.000 2.465 42 S HA -0.201 4.269 4.470 -0.000 0.000 0.241 42 S C 1.050 175.510 174.600 -0.235 0.000 1.000 42 S CA 0.840 58.834 58.200 -0.344 0.000 0.964 42 S CB 0.049 63.269 63.200 0.033 0.000 0.763 42 S HN 0.391 nan 8.310 nan 0.000 0.512 43 D N 0.614 120.889 120.400 -0.209 0.000 2.347 43 D HA 0.117 4.757 4.640 -0.000 0.000 0.215 43 D C 1.667 177.871 176.300 -0.159 0.000 0.976 43 D CA 0.412 54.326 54.000 -0.143 0.000 0.884 43 D CB 0.190 40.920 40.800 -0.117 0.000 0.915 43 D HN 0.424 nan 8.370 nan 0.000 0.526 44 V N -1.352 118.414 119.914 -0.246 0.000 2.788 44 V HA 0.309 4.428 4.120 -0.000 0.000 0.241 44 V C 1.952 177.925 176.094 -0.202 0.000 1.083 44 V CA 0.975 63.151 62.300 -0.207 0.000 1.103 44 V CB 0.274 31.963 31.823 -0.223 0.000 0.800 44 V HN 0.279 nan 8.190 nan 0.000 0.476 45 G N 1.130 109.720 108.800 -0.350 0.000 2.234 45 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.235 45 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.235 45 G C 0.133 175.051 174.900 0.030 0.000 0.997 45 G CA 0.330 45.343 45.100 -0.145 0.000 0.623 45 G HN 0.700 nan 8.290 nan 0.000 0.514 46 E N -0.809 119.354 120.200 -0.062 0.000 2.433 46 E HA 0.697 5.047 4.350 -0.000 0.000 0.273 46 E C -0.826 175.834 176.600 0.100 0.000 0.950 46 E CA -1.445 55.045 56.400 0.150 0.000 0.796 46 E CB 1.089 30.877 29.700 0.146 0.000 1.330 46 E HN 0.139 nan 8.360 nan 0.000 0.455 47 Y N 0.543 121.044 120.300 0.335 0.000 2.379 47 Y HA 0.268 4.818 4.550 -0.001 0.000 0.337 47 Y C 0.371 176.380 175.900 0.181 0.000 1.238 47 Y CA 0.115 58.410 58.100 0.326 0.000 1.405 47 Y CB 0.777 39.492 38.460 0.426 0.000 1.310 47 Y HN 0.212 nan 8.280 nan 0.000 0.569 48 R N 1.393 122.069 120.500 0.294 0.000 2.574 48 R HA 0.562 4.902 4.340 -0.000 0.000 0.288 48 R C -1.097 175.304 176.300 0.169 0.000 1.004 48 R CA -1.219 54.983 56.100 0.171 0.000 0.895 48 R CB 1.622 31.971 30.300 0.082 0.000 1.191 48 R HN 0.714 nan 8.270 nan 0.000 0.444 49 A N 2.143 125.036 122.820 0.122 0.000 2.454 49 A HA 0.289 4.609 4.320 -0.000 0.000 0.260 49 A C 1.000 178.633 177.584 0.082 0.000 1.106 49 A CA -0.348 51.747 52.037 0.096 0.000 0.780 49 A CB 0.421 19.455 19.000 0.058 0.000 1.044 49 A HN 0.497 nan 8.150 nan 0.000 0.498 50 V N 2.287 122.254 119.914 0.087 0.000 3.174 50 V HA 0.086 4.205 4.120 -0.000 0.000 0.254 50 V C 1.108 177.238 176.094 0.060 0.000 1.120 50 V CA 1.721 64.062 62.300 0.069 0.000 1.114 50 V CB -0.186 31.681 31.823 0.073 0.000 0.756 50 V HN 0.869 nan 8.190 nan 0.000 0.467 51 T N -1.401 113.193 114.554 0.067 0.000 2.883 51 T HA 0.278 4.628 4.350 -0.000 0.000 0.301 51 T C 0.586 175.315 174.700 0.047 0.000 1.158 51 T CA -0.525 61.611 62.100 0.060 0.000 1.007 51 T CB 2.260 71.176 68.868 0.080 0.000 1.186 51 T HN -0.006 nan 8.240 nan 0.000 0.499 52 E N 1.193 121.415 120.200 0.037 0.000 2.118 52 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 52 E C 2.049 178.655 176.600 0.010 0.000 0.992 52 E CA 1.033 57.446 56.400 0.020 0.000 0.804 52 E CB -0.095 29.614 29.700 0.017 0.000 0.741 52 E HN 0.511 nan 8.360 nan 0.000 0.458 53 L N -0.148 121.088 121.223 0.023 0.000 2.187 53 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 53 L C 2.140 179.004 176.870 -0.009 0.000 1.100 53 L CA 1.276 56.119 54.840 0.004 0.000 0.765 53 L CB -0.358 41.722 42.059 0.035 0.000 0.904 53 L HN 0.167 nan 8.230 nan 0.000 0.437 54 G N -1.351 107.461 108.800 0.021 0.000 2.939 54 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.210 54 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.210 54 G C 1.546 176.422 174.900 -0.041 0.000 1.160 54 G CA -0.301 44.803 45.100 0.006 0.000 0.770 54 G HN 0.228 nan 8.290 nan 0.000 0.543 55 R N 0.803 121.285 120.500 -0.029 0.000 2.096 55 R HA -0.113 4.226 4.340 -0.000 0.000 0.240 55 R C -0.264 175.988 176.300 -0.079 0.000 1.139 55 R CA 1.660 57.740 56.100 -0.032 0.000 0.952 55 R CB -1.196 29.093 30.300 -0.018 0.000 0.854 55 R HN 0.282 nan 8.270 nan 0.000 0.436 56 P HA -0.146 nan 4.420 nan 0.000 0.216 56 P C 0.380 177.533 177.300 -0.245 0.000 1.150 56 P CA 1.356 64.366 63.100 -0.149 0.000 0.843 56 P CB -0.023 31.579 31.700 -0.162 0.000 0.787 57 D N -0.822 119.345 120.400 -0.388 0.000 2.149 57 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 57 D C 1.998 177.862 176.300 -0.726 0.000 0.972 57 D CA 1.335 54.813 54.000 -0.869 0.000 0.835 57 D CB -0.700 39.468 40.800 -1.052 0.000 0.966 57 D HN 0.078 nan 8.370 nan 0.000 0.476 58 A N 1.476 124.142 122.820 -0.257 0.000 1.873 58 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 58 A C 2.087 179.691 177.584 0.033 0.000 1.186 58 A CA 1.454 53.506 52.037 0.025 0.000 0.616 58 A CB -0.523 18.546 19.000 0.117 0.000 0.823 58 A HN 0.215 nan 8.150 nan 0.000 0.442 59 E N -1.495 118.697 120.200 -0.013 0.000 2.051 59 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 59 E C 1.959 178.591 176.600 0.053 0.000 0.991 59 E CA 1.510 57.928 56.400 0.030 0.000 0.799 59 E CB -0.428 29.281 29.700 0.016 0.000 0.748 59 E HN 0.806 nan 8.360 nan 0.000 0.449 60 Y N 0.452 120.658 120.300 -0.157 0.000 2.114 60 Y HA -0.261 4.288 4.550 -0.001 0.000 0.284 60 Y C 1.952 177.870 175.900 0.030 0.000 1.143 60 Y CA 1.252 59.276 58.100 -0.126 0.000 1.135 60 Y CB -0.022 38.281 38.460 -0.262 0.000 0.980 60 Y HN 0.078 nan 8.280 nan 0.000 0.499 61 W N 0.792 121.908 121.300 -0.307 0.000 2.363 61 W HA -0.128 4.532 4.660 0.001 0.000 0.296 61 W C 1.926 178.346 176.519 -0.164 0.000 1.212 61 W CA 1.285 58.374 57.345 -0.427 0.000 1.260 61 W CB -1.438 27.609 29.460 -0.687 0.000 1.131 61 W HN 0.284 nan 8.180 nan 0.000 0.530 62 N N -0.448 118.379 118.700 0.213 0.000 2.512 62 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 62 N C 1.405 176.979 175.510 0.107 0.000 1.073 62 N CA 0.620 53.802 53.050 0.220 0.000 0.911 62 N CB -0.122 38.503 38.487 0.230 0.000 0.964 62 N HN -0.130 nan 8.380 nan 0.000 0.447 63 S N 0.269 115.994 115.700 0.042 0.000 2.593 63 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 63 S C 0.060 174.654 174.600 -0.010 0.000 0.966 63 S CA 0.425 58.639 58.200 0.023 0.000 0.914 63 S CB 0.211 63.433 63.200 0.037 0.000 0.776 63 S HN 0.239 nan 8.310 nan 0.000 0.523 64 Q N 1.689 121.468 119.800 -0.034 0.000 2.509 64 Q HA 0.230 4.570 4.340 -0.000 0.000 0.230 64 Q C 0.949 176.946 176.000 -0.005 0.000 1.089 64 Q CA -0.273 55.502 55.803 -0.046 0.000 0.901 64 Q CB 1.049 29.718 28.738 -0.115 0.000 1.208 64 Q HN 0.176 nan 8.270 nan 0.000 0.529 65 K N 3.143 123.547 120.400 0.007 0.000 2.034 65 K HA -0.237 4.083 4.320 -0.000 0.000 0.214 65 K C 0.713 177.315 176.600 0.003 0.000 1.051 65 K CA 2.359 58.655 56.287 0.016 0.000 0.931 65 K CB 0.176 32.685 32.500 0.016 0.000 0.715 65 K HN 0.536 nan 8.250 nan 0.000 0.446 66 D N 1.018 121.412 120.400 -0.011 0.000 2.218 66 D HA -0.201 4.439 4.640 -0.000 0.000 0.204 66 D C 2.206 178.481 176.300 -0.041 0.000 0.976 66 D CA 0.851 54.837 54.000 -0.023 0.000 0.853 66 D CB -0.538 40.247 40.800 -0.026 0.000 0.939 66 D HN 0.305 nan 8.370 nan 0.000 0.481 67 L N -0.270 120.924 121.223 -0.047 0.000 2.023 67 L HA -0.023 4.316 4.340 -0.000 0.000 0.205 67 L C 2.160 178.993 176.870 -0.063 0.000 1.073 67 L CA 1.099 55.895 54.840 -0.074 0.000 0.745 67 L CB -0.704 41.299 42.059 -0.092 0.000 0.900 67 L HN -0.055 nan 8.230 nan 0.000 0.435 68 L N 0.089 121.314 121.223 0.003 0.000 2.127 68 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 68 L C 2.571 179.436 176.870 -0.010 0.000 1.089 68 L CA 1.795 56.650 54.840 0.026 0.000 0.757 68 L CB -1.065 41.057 42.059 0.105 0.000 0.899 68 L HN 0.506 nan 8.230 nan 0.000 0.434 69 E N -1.276 118.918 120.200 -0.010 0.000 2.031 69 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 69 E C 2.195 178.772 176.600 -0.039 0.000 0.994 69 E CA 1.118 57.512 56.400 -0.010 0.000 0.800 69 E CB -0.102 29.594 29.700 -0.008 0.000 0.752 69 E HN 0.376 nan 8.360 nan 0.000 0.447 70 Q N 0.370 120.126 119.800 -0.074 0.000 2.084 70 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 70 Q C 2.110 178.025 176.000 -0.142 0.000 0.978 70 Q CA 1.353 57.096 55.803 -0.099 0.000 0.844 70 Q CB -0.018 28.647 28.738 -0.122 0.000 0.898 70 Q HN 0.159 nan 8.270 nan 0.000 0.426 71 R N 0.402 120.754 120.500 -0.247 0.000 2.073 71 R HA -0.071 4.268 4.340 -0.000 0.000 0.234 71 R C 2.261 178.451 176.300 -0.183 0.000 1.134 71 R CA 1.282 57.107 56.100 -0.459 0.000 0.952 71 R CB -0.780 28.823 30.300 -1.162 0.000 0.850 71 R HN 0.323 nan 8.270 nan 0.000 0.433 72 R N 0.330 120.823 120.500 -0.010 0.000 2.293 72 R HA -0.007 4.333 4.340 -0.000 0.000 0.219 72 R C 1.456 177.816 176.300 0.100 0.000 1.091 72 R CA 1.106 57.305 56.100 0.165 0.000 1.004 72 R CB -0.018 30.367 30.300 0.142 0.000 0.865 72 R HN 0.177 nan 8.270 nan 0.000 0.469 73 A N -0.302 122.545 122.820 0.045 0.000 2.431 73 A HA 0.374 4.694 4.320 -0.000 0.000 0.239 73 A C 1.725 179.343 177.584 0.057 0.000 1.230 73 A CA 0.245 52.309 52.037 0.046 0.000 0.928 73 A CB 0.380 19.393 19.000 0.022 0.000 1.006 73 A HN 0.239 nan 8.150 nan 0.000 0.520 74 A N 0.371 123.225 122.820 0.058 0.000 2.067 74 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 74 A C 2.093 179.790 177.584 0.188 0.000 1.158 74 A CA 1.623 53.723 52.037 0.105 0.000 0.661 74 A CB -0.957 18.071 19.000 0.048 0.000 0.801 74 A HN 1.088 nan 8.150 nan 0.000 0.452 75 V N -1.949 118.057 119.914 0.154 0.000 2.469 75 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 75 V C 1.631 177.802 176.094 0.129 0.000 1.064 75 V CA 2.344 64.723 62.300 0.131 0.000 1.066 75 V CB -0.704 31.176 31.823 0.096 0.000 0.667 75 V HN 0.426 nan 8.190 nan 0.000 0.461 76 D N 1.168 121.639 120.400 0.119 0.000 2.355 76 D HA -0.049 4.591 4.640 -0.000 0.000 0.233 76 D C 2.551 178.934 176.300 0.137 0.000 0.997 76 D CA 2.263 56.331 54.000 0.114 0.000 0.920 76 D CB -0.558 40.291 40.800 0.082 0.000 1.063 76 D HN 0.671 nan 8.370 nan 0.000 0.465 77 T N -1.753 112.869 114.554 0.113 0.000 2.881 77 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 77 T C 1.874 176.665 174.700 0.150 0.000 1.068 77 T CA 0.948 63.100 62.100 0.086 0.000 1.131 77 T CB -0.305 68.578 68.868 0.024 0.000 0.871 77 T HN 0.285 nan 8.240 nan 0.000 0.479 78 Y N -0.477 119.856 120.300 0.054 0.000 2.583 78 Y HA 0.180 4.729 4.550 -0.002 0.000 0.270 78 Y C 2.591 178.598 175.900 0.177 0.000 1.113 78 Y CA -0.102 58.040 58.100 0.071 0.000 1.307 78 Y CB -0.207 38.249 38.460 -0.008 0.000 1.369 78 Y HN 0.185 nan 8.280 nan 0.000 0.506 79 c N 1.561 120.156 118.600 -0.009 0.000 2.440 79 c HA -0.137 4.433 4.570 -0.000 0.000 0.282 79 c C 2.625 176.894 174.090 0.297 0.000 1.223 79 c CA 1.792 58.135 56.329 0.023 0.000 1.744 79 c CB -1.264 41.260 42.510 0.024 0.000 2.061 79 c HN 0.565 nan 8.230 nan 0.000 0.456 80 R N -0.493 120.174 120.500 0.278 0.000 2.091 80 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 80 R C 2.107 178.503 176.300 0.161 0.000 1.136 80 R CA 1.985 58.220 56.100 0.225 0.000 0.959 80 R CB -0.595 29.789 30.300 0.139 0.000 0.856 80 R HN 0.747 nan 8.270 nan 0.000 0.437 81 H N 0.518 119.636 119.070 0.081 0.000 2.290 81 H HA -0.067 4.488 4.556 -0.001 0.000 0.298 81 H C 1.661 177.005 175.328 0.027 0.000 1.087 81 H CA 2.066 58.145 56.048 0.052 0.000 1.291 81 H CB -0.041 29.754 29.762 0.055 0.000 1.369 81 H HN 0.124 nan 8.280 nan 0.000 0.492 82 N N -0.499 118.229 118.700 0.047 0.000 2.309 82 N HA -0.173 4.567 4.740 -0.000 0.000 0.182 82 N C 1.629 177.068 175.510 -0.119 0.000 1.018 82 N CA 1.070 54.091 53.050 -0.049 0.000 0.876 82 N CB -0.536 37.913 38.487 -0.065 0.000 0.972 82 N HN 0.465 nan 8.380 nan 0.000 0.434 83 Y N 1.320 121.483 120.300 -0.229 0.000 2.114 83 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 83 Y C 2.382 178.075 175.900 -0.344 0.000 1.143 83 Y CA 2.021 59.874 58.100 -0.412 0.000 1.135 83 Y CB -0.703 37.376 38.460 -0.636 0.000 0.980 83 Y HN 0.023 nan 8.280 nan 0.000 0.499 84 G N -0.582 108.203 108.800 -0.025 0.000 2.418 84 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 84 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 84 G C 1.763 176.527 174.900 -0.227 0.000 1.158 84 G CA 1.373 46.413 45.100 -0.100 0.000 0.771 84 G HN 0.366 nan 8.290 nan 0.000 0.545 85 V N 1.107 120.855 119.914 -0.276 0.000 2.278 85 V HA -0.125 3.994 4.120 -0.000 0.000 0.251 85 V C 2.707 178.654 176.094 -0.245 0.000 1.062 85 V CA 2.210 64.371 62.300 -0.231 0.000 1.038 85 V CB -0.662 31.047 31.823 -0.191 0.000 0.646 85 V HN 0.492 nan 8.190 nan 0.000 0.447 86 G N -1.826 106.714 108.800 -0.432 0.000 3.324 86 G HA2 0.058 4.018 3.960 -0.000 0.000 0.251 86 G HA3 0.058 4.018 3.960 -0.000 0.000 0.251 86 G C 1.147 175.393 174.900 -1.091 0.000 1.072 86 G CA 0.433 44.963 45.100 -0.950 0.000 0.787 86 G HN 0.518 nan 8.290 nan 0.000 0.537 87 E N 1.608 121.388 120.200 -0.699 0.000 2.086 87 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 87 E C 2.598 178.923 176.600 -0.460 0.000 1.012 87 E CA 1.873 57.906 56.400 -0.612 0.000 0.812 87 E CB -0.092 29.352 29.700 -0.428 0.000 0.743 87 E HN 0.468 nan 8.360 nan 0.000 0.453 88 S N 0.002 115.483 115.700 -0.365 0.000 2.419 88 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 88 S C 1.555 176.082 174.600 -0.121 0.000 1.019 88 S CA 1.322 59.415 58.200 -0.180 0.000 0.982 88 S CB -0.617 62.547 63.200 -0.061 0.000 0.789 88 S HN 0.510 nan 8.310 nan 0.000 0.490 89 F N 1.013 120.860 119.950 -0.170 0.000 2.688 89 F HA 0.516 5.043 4.527 0.001 0.000 0.310 89 F C 1.332 176.963 175.800 -0.281 0.000 1.098 89 F CA -0.041 57.825 58.000 -0.223 0.000 1.228 89 F CB -0.309 38.528 39.000 -0.272 0.000 1.042 89 F HN 0.295 nan 8.300 nan 0.000 0.557 90 T N -3.373 110.954 114.554 -0.378 0.000 3.330 90 T HA 0.139 4.489 4.350 -0.000 0.000 0.240 90 T C 1.551 176.275 174.700 0.041 0.000 0.988 90 T CA 0.896 62.914 62.100 -0.138 0.000 1.253 90 T CB -0.762 67.971 68.868 -0.225 0.000 1.163 90 T HN -0.038 nan 8.240 nan 0.000 0.382 91 V N 2.550 122.372 119.914 -0.154 0.000 2.343 91 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 91 V C 2.382 178.480 176.094 0.007 0.000 1.051 91 V CA 1.969 64.212 62.300 -0.095 0.000 1.036 91 V CB -0.902 30.756 31.823 -0.276 0.000 0.654 91 V HN 0.566 nan 8.190 nan 0.000 0.451 92 Q N -0.452 119.326 119.800 -0.036 0.000 2.280 92 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 92 Q C 0.955 177.000 176.000 0.074 0.000 0.903 92 Q CA -0.214 55.599 55.803 0.016 0.000 0.948 92 Q CB 0.134 28.858 28.738 -0.024 0.000 1.058 92 Q HN 0.513 nan 8.270 nan 0.000 0.493 93 R N 1.589 122.169 120.500 0.134 0.000 2.438 93 R HA 0.212 4.552 4.340 -0.000 0.000 0.287 93 R C -0.762 175.736 176.300 0.329 0.000 1.077 93 R CA 0.192 56.395 56.100 0.173 0.000 1.034 93 R CB 0.538 30.883 30.300 0.075 0.000 0.993 93 R HN 0.019 nan 8.270 nan 0.000 0.459 94 R N 3.298 123.956 120.500 0.263 0.000 2.508 94 R HA 0.319 4.659 4.340 -0.000 0.000 0.283 94 R C -1.659 174.783 176.300 0.238 0.000 1.120 94 R CA -0.838 55.449 56.100 0.312 0.000 0.958 94 R CB 2.309 32.745 30.300 0.227 0.000 1.215 94 R HN 0.305 nan 8.270 nan 0.000 0.427 95 V N 1.766 121.845 119.914 0.275 0.000 2.483 95 V HA 0.237 4.357 4.120 -0.000 0.000 0.297 95 V C 0.189 176.331 176.094 0.081 0.000 1.027 95 V CA -0.887 61.513 62.300 0.167 0.000 0.855 95 V CB 1.732 33.668 31.823 0.188 0.000 0.995 95 V HN 0.712 nan 8.190 nan 0.000 0.424 96 E N 6.849 127.070 120.200 0.036 0.000 2.465 96 E HA 0.122 4.472 4.350 -0.000 0.000 0.260 96 E C -2.174 174.406 176.600 -0.034 0.000 0.980 96 E CA -1.216 55.164 56.400 -0.034 0.000 0.927 96 E CB 0.983 30.682 29.700 -0.002 0.000 0.934 96 E HN 0.456 nan 8.360 nan 0.000 0.459 97 P HA 0.068 nan 4.420 nan 0.000 0.279 97 P C -1.155 176.127 177.300 -0.029 0.000 1.239 97 P CA -0.047 63.016 63.100 -0.061 0.000 0.789 97 P CB 0.769 32.249 31.700 -0.367 0.000 0.933 98 K N 2.686 123.111 120.400 0.040 0.000 2.248 98 K HA 0.369 4.689 4.320 -0.000 0.000 0.281 98 K C -1.054 175.555 176.600 0.015 0.000 1.054 98 K CA -0.613 55.691 56.287 0.029 0.000 0.903 98 K CB 0.571 33.102 32.500 0.053 0.000 1.077 98 K HN 0.232 nan 8.250 nan 0.000 0.474 99 V N 3.179 123.089 119.914 -0.006 0.000 2.495 99 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 99 V C -0.427 175.684 176.094 0.028 0.000 1.031 99 V CA -0.801 61.490 62.300 -0.015 0.000 0.871 99 V CB 1.493 33.278 31.823 -0.064 0.000 0.988 99 V HN 0.971 nan 8.190 nan 0.000 0.432 100 T N 1.117 115.706 114.554 0.059 0.000 3.395 100 T HA 0.541 4.890 4.350 -0.000 0.000 0.330 100 T C -1.035 173.778 174.700 0.189 0.000 1.076 100 T CA -0.519 61.649 62.100 0.113 0.000 1.070 100 T CB 1.246 70.173 68.868 0.099 0.000 1.119 100 T HN 0.651 nan 8.240 nan 0.000 0.462 101 V N 5.198 125.232 119.914 0.200 0.000 2.837 101 V HA 0.972 5.092 4.120 -0.000 0.000 0.310 101 V C -1.283 174.928 176.094 0.195 0.000 1.059 101 V CA -0.428 61.981 62.300 0.183 0.000 1.004 101 V CB 1.166 33.118 31.823 0.215 0.000 1.045 101 V HN 1.198 nan 8.190 nan 0.000 0.465 102 Y N 3.221 123.414 120.300 -0.178 0.000 2.638 102 Y HA 0.762 5.312 4.550 -0.000 0.000 0.334 102 Y C -3.274 172.402 175.900 -0.375 0.000 1.182 102 Y CA -2.336 55.578 58.100 -0.310 0.000 1.102 102 Y CB 0.913 39.304 38.460 -0.115 0.000 1.343 102 Y HN 0.507 nan 8.280 nan 0.000 0.463 103 P HA 0.489 nan 4.420 nan 0.000 0.281 103 P C -0.819 176.388 177.300 -0.155 0.000 1.264 103 P CA -0.311 62.556 63.100 -0.388 0.000 0.824 103 P CB 2.166 33.692 31.700 -0.289 0.000 1.092 104 S N -0.246 115.368 115.700 -0.144 0.000 2.618 104 S HA 0.551 5.021 4.470 -0.000 0.000 0.277 104 S C -0.608 173.977 174.600 -0.025 0.000 1.138 104 S CA -0.918 57.263 58.200 -0.032 0.000 0.844 104 S CB 1.446 64.622 63.200 -0.040 0.000 1.127 104 S HN 0.163 nan 8.310 nan 0.000 0.474 105 K N 1.708 122.112 120.400 0.007 0.000 2.174 105 K HA 0.732 5.052 4.320 -0.000 0.000 0.275 105 K C 0.012 176.610 176.600 -0.003 0.000 1.015 105 K CA -0.108 56.181 56.287 0.004 0.000 0.933 105 K CB 1.195 33.706 32.500 0.017 0.000 1.025 105 K HN 1.032 nan 8.250 nan 0.000 0.463 114 L N 1.444 122.591 121.223 -0.127 0.000 2.588 114 L HA 0.462 4.802 4.340 -0.000 0.000 0.263 114 L C -1.623 175.095 176.870 -0.253 0.000 0.935 114 L CA -0.531 54.208 54.840 -0.168 0.000 0.891 114 L CB 2.399 44.391 42.059 -0.113 0.000 1.318 114 L HN 0.470 nan 8.230 nan 0.000 0.409 115 L N 4.757 125.781 121.223 -0.332 0.000 2.319 115 L HA 0.887 5.227 4.340 -0.000 0.000 0.267 115 L C -1.073 175.639 176.870 -0.262 0.000 1.011 115 L CA -0.531 54.049 54.840 -0.434 0.000 0.818 115 L CB 2.245 43.899 42.059 -0.675 0.000 1.316 115 L HN 0.287 nan 8.230 nan 0.000 0.432 116 V N 0.876 120.588 119.914 -0.337 0.000 2.668 116 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 116 V C 0.439 176.437 176.094 -0.160 0.000 1.071 116 V CA -0.578 61.578 62.300 -0.240 0.000 0.894 116 V CB 0.289 31.812 31.823 -0.501 0.000 1.008 116 V HN 1.041 nan 8.190 nan 0.000 0.425 117 c N 3.223 121.786 118.600 -0.061 0.000 2.543 117 c HA 0.235 4.805 4.570 -0.000 0.000 0.281 117 c C 1.618 175.667 174.090 -0.068 0.000 1.276 117 c CA 1.504 57.702 56.329 -0.220 0.000 1.700 117 c CB -0.099 41.999 42.510 -0.686 0.000 2.093 117 c HN 2.224 nan 8.230 nan 0.000 0.488 118 S N -0.708 114.968 115.700 -0.040 0.000 3.530 118 S HA -0.153 4.317 4.470 -0.000 0.000 0.618 118 S C -0.905 173.722 174.600 0.045 0.000 0.591 118 S CA 0.441 58.683 58.200 0.070 0.000 1.420 118 S CB -1.219 62.124 63.200 0.238 0.000 0.954 118 S HN 1.590 nan 8.310 nan 0.000 0.956 119 V N 6.356 126.296 119.914 0.045 0.000 2.409 119 V HA 0.909 5.028 4.120 -0.000 0.000 0.291 119 V C 0.106 176.378 176.094 0.296 0.000 1.020 119 V CA 0.664 62.986 62.300 0.037 0.000 0.848 119 V CB 1.833 33.532 31.823 -0.206 0.000 0.990 119 V HN 1.551 nan 8.190 nan 0.000 0.430 120 S N 3.956 119.826 115.700 0.283 0.000 2.632 120 S HA 0.832 5.302 4.470 -0.000 0.000 0.289 120 S C 0.620 175.406 174.600 0.310 0.000 1.115 120 S CA -0.103 58.291 58.200 0.323 0.000 0.889 120 S CB 1.607 64.899 63.200 0.153 0.000 1.116 120 S HN 2.464 nan 8.310 nan 0.000 0.486 121 G N 0.526 109.426 108.800 0.166 0.000 2.179 121 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 121 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 121 G C -0.233 174.774 174.900 0.179 0.000 1.010 121 G CA 0.588 45.755 45.100 0.111 0.000 0.736 121 G HN 1.498 nan 8.290 nan 0.000 0.513 122 F N -1.585 118.421 119.950 0.093 0.000 2.432 122 F HA 0.866 5.393 4.527 0.000 0.000 0.329 122 F C -0.258 175.742 175.800 0.333 0.000 1.076 122 F CA -2.337 55.695 58.000 0.054 0.000 1.018 122 F CB 1.297 40.177 39.000 -0.200 0.000 1.201 122 F HN 0.121 nan 8.300 nan 0.000 0.489 123 Y N 2.470 122.996 120.300 0.377 0.000 2.436 123 Y HA 0.476 5.026 4.550 0.001 0.000 0.327 123 Y C -2.896 173.329 175.900 0.541 0.000 1.138 123 Y CA -2.517 55.876 58.100 0.488 0.000 1.042 123 Y CB 2.271 40.942 38.460 0.351 0.000 1.302 123 Y HN 0.412 nan 8.280 nan 0.000 0.439 124 P HA 0.188 nan 4.420 nan 0.000 0.291 124 P C 0.353 177.507 177.300 -0.242 0.000 1.287 124 P CA 0.824 63.591 63.100 -0.554 0.000 0.767 124 P CB 0.691 32.161 31.700 -0.385 0.000 1.290 125 G N -1.574 106.750 108.800 -0.793 0.000 2.986 125 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.213 125 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.213 125 G C 0.101 174.746 174.900 -0.425 0.000 1.156 125 G CA 0.171 44.562 45.100 -1.181 0.000 0.763 125 G HN 0.352 nan 8.290 nan 0.000 0.547 126 S N 0.587 116.084 115.700 -0.338 0.000 2.443 126 S HA 0.492 4.962 4.470 -0.000 0.000 0.284 126 S C -0.395 174.074 174.600 -0.219 0.000 1.206 126 S CA 0.121 58.171 58.200 -0.250 0.000 1.074 126 S CB 0.543 63.592 63.200 -0.251 0.000 0.963 126 S HN 0.274 nan 8.310 nan 0.000 0.501 127 I N 2.469 122.964 120.570 -0.125 0.000 3.004 127 I HA 0.351 4.521 4.170 -0.000 0.000 0.305 127 I C -1.274 174.772 176.117 -0.119 0.000 1.312 127 I CA -0.630 60.597 61.300 -0.123 0.000 0.992 127 I CB 2.399 40.304 38.000 -0.158 0.000 1.282 127 I HN 0.454 nan 8.210 nan 0.000 0.449 128 E N 4.352 124.474 120.200 -0.129 0.000 2.224 128 E HA 0.526 4.876 4.350 -0.000 0.000 0.265 128 E C -1.549 174.966 176.600 -0.141 0.000 0.878 128 E CA -0.672 55.663 56.400 -0.109 0.000 0.759 128 E CB 2.863 32.512 29.700 -0.084 0.000 1.164 128 E HN 0.163 nan 8.360 nan 0.000 0.414 129 V N 3.735 123.564 119.914 -0.142 0.000 2.378 129 V HA 0.419 4.539 4.120 -0.000 0.000 0.288 129 V C -0.182 175.819 176.094 -0.156 0.000 1.016 129 V CA -0.725 61.454 62.300 -0.201 0.000 0.840 129 V CB 1.301 32.970 31.823 -0.256 0.000 0.994 129 V HN 0.567 nan 8.190 nan 0.000 0.431 130 R N 3.272 123.688 120.500 -0.140 0.000 2.437 130 R HA 0.372 4.712 4.340 -0.000 0.000 0.310 130 R C -1.340 175.043 176.300 0.140 0.000 0.955 130 R CA -0.481 55.636 56.100 0.029 0.000 0.851 130 R CB 2.224 32.567 30.300 0.071 0.000 1.161 130 R HN 0.697 nan 8.270 nan 0.000 0.446 131 W N 3.840 125.268 121.300 0.214 0.000 2.332 131 W HA 0.289 4.950 4.660 0.000 0.000 0.306 131 W C -0.677 176.107 176.519 0.442 0.000 1.149 131 W CA -0.441 57.044 57.345 0.234 0.000 1.271 131 W CB 0.747 30.271 29.460 0.107 0.000 1.243 131 W HN 0.341 nan 8.180 nan 0.000 0.459 132 F N 3.299 123.579 119.950 0.550 0.000 2.508 132 F HA 0.424 4.951 4.527 0.000 0.000 0.325 132 F C 0.211 176.191 175.800 0.299 0.000 1.090 132 F CA -1.621 56.570 58.000 0.318 0.000 0.945 132 F CB 1.915 41.051 39.000 0.227 0.000 1.156 132 F HN 0.174 nan 8.300 nan 0.000 0.463 133 R N 4.524 125.127 120.500 0.172 0.000 2.396 133 R HA 0.202 4.541 4.340 -0.000 0.000 0.292 133 R C -0.430 175.835 176.300 -0.057 0.000 1.240 133 R CA -0.354 55.729 56.100 -0.028 0.000 1.270 133 R CB -0.181 30.024 30.300 -0.159 0.000 1.108 133 R HN 0.843 nan 8.270 nan 0.000 0.573 134 N N 2.637 121.360 118.700 0.039 0.000 2.726 134 N HA -0.269 4.471 4.740 -0.000 0.000 0.287 134 N C 0.418 175.946 175.510 0.031 0.000 1.052 134 N CA 1.384 54.464 53.050 0.049 0.000 0.805 134 N CB -1.032 37.440 38.487 -0.025 0.000 0.944 134 N HN 0.959 nan 8.380 nan 0.000 0.574 135 G N 0.466 109.327 108.800 0.102 0.000 2.953 135 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.201 135 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.201 135 G C 0.059 174.841 174.900 -0.197 0.000 1.501 135 G CA 0.404 45.522 45.100 0.030 0.000 1.094 135 G HN 0.946 nan 8.290 nan 0.000 0.555 136 Q N 0.950 120.578 119.800 -0.287 0.000 2.370 136 Q HA 0.687 5.027 4.340 -0.000 0.000 0.186 136 Q C -0.083 175.397 176.000 -0.868 0.000 1.093 136 Q CA 0.172 55.721 55.803 -0.424 0.000 1.142 136 Q CB 0.726 29.329 28.738 -0.226 0.000 1.175 136 Q HN 0.494 nan 8.270 nan 0.000 0.625 137 E N 0.206 120.057 120.200 -0.582 0.000 2.502 137 E HA 0.188 4.538 4.350 -0.000 0.000 0.261 137 E C -1.289 175.251 176.600 -0.100 0.000 0.974 137 E CA -0.363 55.755 56.400 -0.469 0.000 0.795 137 E CB 1.058 30.511 29.700 -0.411 0.000 1.385 137 E HN 0.532 nan 8.360 nan 0.000 0.400 138 E N 2.260 122.463 120.200 0.004 0.000 2.438 138 E HA 0.041 4.391 4.350 -0.000 0.000 0.261 138 E C 0.215 176.864 176.600 0.081 0.000 1.103 138 E CA 0.660 57.084 56.400 0.039 0.000 0.959 138 E CB 0.682 30.405 29.700 0.038 0.000 0.958 138 E HN 0.496 nan 8.360 nan 0.000 0.447 139 K N -0.010 120.424 120.400 0.056 0.000 2.604 139 K HA 0.216 4.536 4.320 -0.000 0.000 0.201 139 K C 1.124 177.753 176.600 0.047 0.000 1.733 139 K CA 0.521 56.848 56.287 0.066 0.000 1.115 139 K CB 0.617 33.147 32.500 0.049 0.000 1.532 139 K HN 0.324 nan 8.250 nan 0.000 0.595 140 A N 1.020 123.857 122.820 0.027 0.000 1.935 140 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 140 A C 1.975 179.567 177.584 0.013 0.000 1.178 140 A CA 1.631 53.678 52.037 0.016 0.000 0.640 140 A CB -0.487 18.516 19.000 0.006 0.000 0.825 140 A HN 0.280 nan 8.150 nan 0.000 0.447 141 G N -0.175 108.628 108.800 0.005 0.000 3.042 141 G HA2 0.324 4.284 3.960 -0.000 0.000 0.212 141 G HA3 0.324 4.284 3.960 -0.000 0.000 0.212 141 G C 0.617 175.527 174.900 0.017 0.000 1.166 141 G CA 0.627 45.720 45.100 -0.012 0.000 0.767 141 G HN 0.809 nan 8.290 nan 0.000 0.546 142 V N -0.719 119.238 119.914 0.071 0.000 2.521 142 V HA 0.623 4.743 4.120 -0.000 0.000 0.286 142 V C -0.214 175.935 176.094 0.091 0.000 1.034 142 V CA -1.004 61.384 62.300 0.147 0.000 1.045 142 V CB 1.212 33.155 31.823 0.200 0.000 0.974 142 V HN 0.009 nan 8.190 nan 0.000 0.480 143 V N 4.305 124.272 119.914 0.089 0.000 2.623 143 V HA 0.721 4.841 4.120 -0.000 0.000 0.304 143 V C -0.248 175.873 176.094 0.045 0.000 1.054 143 V CA 0.212 62.542 62.300 0.050 0.000 0.882 143 V CB 2.235 34.077 31.823 0.032 0.000 1.002 143 V HN 1.283 nan 8.190 nan 0.000 0.424 144 S N 2.996 118.713 115.700 0.029 0.000 2.537 144 S HA 0.494 4.963 4.470 -0.000 0.000 0.301 144 S C 1.096 175.710 174.600 0.022 0.000 1.092 144 S CA 0.178 58.390 58.200 0.020 0.000 1.048 144 S CB 1.836 65.042 63.200 0.010 0.000 1.053 144 S HN 1.159 nan 8.310 nan 0.000 0.501 145 T N 0.961 115.531 114.554 0.027 0.000 3.113 145 T HA 0.451 4.801 4.350 -0.000 0.000 0.256 145 T C 1.090 175.810 174.700 0.033 0.000 1.131 145 T CA 0.563 62.681 62.100 0.030 0.000 1.074 145 T CB -0.877 68.014 68.868 0.038 0.000 0.944 145 T HN 1.613 nan 8.240 nan 0.000 0.516 146 G N 0.948 109.768 108.800 0.034 0.000 2.746 146 G HA2 0.009 3.969 3.960 -0.000 0.000 0.685 146 G HA3 0.009 3.969 3.960 -0.000 0.000 0.685 146 G C -0.832 174.103 174.900 0.058 0.000 1.350 146 G CA -0.583 44.537 45.100 0.035 0.000 0.837 146 G HN 0.609 nan 8.290 nan 0.000 0.564 147 L N 0.135 121.391 121.223 0.055 0.000 2.453 147 L HA 0.630 4.969 4.340 -0.000 0.000 0.272 147 L C 0.645 177.588 176.870 0.122 0.000 1.182 147 L CA 0.261 55.153 54.840 0.088 0.000 0.858 147 L CB 0.413 42.475 42.059 0.005 0.000 1.120 147 L HN 0.459 nan 8.230 nan 0.000 0.474 148 I N 4.831 125.498 120.570 0.162 0.000 2.439 148 I HA 0.239 4.409 4.170 -0.000 0.000 0.283 148 I C -0.380 175.784 176.117 0.079 0.000 1.023 148 I CA -0.576 60.788 61.300 0.106 0.000 1.100 148 I CB 1.544 39.577 38.000 0.056 0.000 1.238 148 I HN 0.591 nan 8.210 nan 0.000 0.445 149 Q N 5.228 125.033 119.800 0.007 0.000 2.296 149 Q HA 0.175 4.515 4.340 -0.000 0.000 0.263 149 Q C 0.567 176.412 176.000 -0.257 0.000 1.026 149 Q CA -0.137 55.481 55.803 -0.309 0.000 0.912 149 Q CB 0.802 29.388 28.738 -0.253 0.000 1.198 149 Q HN 0.520 nan 8.270 nan 0.000 0.407 150 N N 2.856 121.369 118.700 -0.312 0.000 2.463 150 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 150 N C 0.867 176.279 175.510 -0.164 0.000 1.078 150 N CA 0.948 53.886 53.050 -0.186 0.000 0.902 150 N CB 0.617 39.013 38.487 -0.151 0.000 0.970 150 N HN 0.892 nan 8.380 nan 0.000 0.451 151 G N 1.504 110.166 108.800 -0.230 0.000 2.234 151 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.235 151 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.235 151 G C 0.145 174.972 174.900 -0.123 0.000 0.997 151 G CA 0.452 45.447 45.100 -0.176 0.000 0.623 151 G HN 0.519 nan 8.290 nan 0.000 0.514 152 D N -1.263 119.082 120.400 -0.091 0.000 2.525 152 D HA 0.308 4.948 4.640 -0.000 0.000 0.229 152 D C 0.658 177.054 176.300 0.160 0.000 1.202 152 D CA -0.905 53.123 54.000 0.047 0.000 0.828 152 D CB -0.814 39.997 40.800 0.018 0.000 1.008 152 D HN 0.682 nan 8.370 nan 0.000 0.493 153 W N 0.343 121.534 121.300 -0.182 0.000 4.034 153 W HA -0.224 4.436 4.660 0.000 0.000 0.345 153 W C -0.076 176.375 176.519 -0.113 0.000 1.308 153 W CA 0.891 58.110 57.345 -0.210 0.000 0.740 153 W CB -2.519 26.761 29.460 -0.299 0.000 2.404 153 W HN 0.345 nan 8.180 nan 0.000 1.353 154 T N -3.207 111.293 114.554 -0.089 0.000 2.868 154 T HA 0.821 5.171 4.350 -0.000 0.000 0.306 154 T C -0.651 173.779 174.700 -0.450 0.000 1.224 154 T CA -0.950 61.105 62.100 -0.075 0.000 1.012 154 T CB 2.276 71.127 68.868 -0.028 0.000 1.221 154 T HN -0.041 nan 8.240 nan 0.000 0.499 155 F N 0.627 120.301 119.950 -0.460 0.000 2.618 155 F HA 0.779 5.306 4.527 0.001 0.000 0.332 155 F C 0.004 175.273 175.800 -0.885 0.000 1.061 155 F CA -0.721 56.846 58.000 -0.722 0.000 0.974 155 F CB 2.347 40.742 39.000 -1.009 0.000 1.310 155 F HN 0.938 nan 8.300 nan 0.000 0.491 156 Q N -0.047 119.606 119.800 -0.245 0.000 2.386 156 Q HA 0.627 4.967 4.340 -0.000 0.000 0.274 156 Q C -1.691 174.439 176.000 0.218 0.000 1.011 156 Q CA -0.906 54.953 55.803 0.094 0.000 0.867 156 Q CB 2.407 31.188 28.738 0.071 0.000 1.409 156 Q HN 0.647 nan 8.270 nan 0.000 0.395 157 T N 1.955 116.703 114.554 0.323 0.000 2.923 157 T HA 0.561 4.911 4.350 -0.000 0.000 0.311 157 T C -1.697 173.072 174.700 0.116 0.000 1.183 157 T CA -0.635 61.582 62.100 0.195 0.000 1.020 157 T CB 1.284 70.276 68.868 0.208 0.000 1.165 157 T HN 0.593 nan 8.240 nan 0.000 0.482 158 L N 4.248 125.511 121.223 0.067 0.000 2.316 158 L HA 0.590 4.929 4.340 -0.000 0.000 0.280 158 L C -0.600 176.266 176.870 -0.007 0.000 1.006 158 L CA -1.147 53.711 54.840 0.031 0.000 0.836 158 L CB 1.863 43.954 42.059 0.054 0.000 1.221 158 L HN 0.407 nan 8.230 nan 0.000 0.418 159 V N 4.502 124.373 119.914 -0.072 0.000 2.318 159 V HA 0.355 4.474 4.120 -0.000 0.000 0.271 159 V C 0.626 176.734 176.094 0.024 0.000 1.030 159 V CA -0.235 62.013 62.300 -0.086 0.000 0.844 159 V CB 1.117 32.782 31.823 -0.263 0.000 1.015 159 V HN 0.745 nan 8.190 nan 0.000 0.460 160 M N 4.499 124.171 119.600 0.119 0.000 2.219 160 M HA 0.631 5.110 4.480 -0.000 0.000 0.280 160 M C -0.821 175.682 176.300 0.338 0.000 1.189 160 M CA -0.648 54.763 55.300 0.184 0.000 1.010 160 M CB 1.167 33.791 32.600 0.040 0.000 1.422 160 M HN 0.426 nan 8.290 nan 0.000 0.504 161 L N 0.787 122.049 121.223 0.065 0.000 2.562 161 L HA 0.320 4.660 4.340 -0.000 0.000 0.266 161 L C -0.941 175.763 176.870 -0.277 0.000 0.949 161 L CA -0.229 54.486 54.840 -0.209 0.000 0.879 161 L CB 1.823 43.325 42.059 -0.927 0.000 1.278 161 L HN 0.527 nan 8.230 nan 0.000 0.404 162 E N 2.249 122.341 120.200 -0.180 0.000 2.384 162 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 162 E C -0.484 175.994 176.600 -0.205 0.000 1.012 162 E CA 0.186 56.497 56.400 -0.148 0.000 0.901 162 E CB 1.193 30.844 29.700 -0.081 0.000 0.967 162 E HN 0.588 nan 8.360 nan 0.000 0.435 163 T N 0.058 114.507 114.554 -0.174 0.000 2.956 163 T HA 0.392 4.742 4.350 -0.000 0.000 0.312 163 T C -1.203 173.478 174.700 -0.031 0.000 1.151 163 T CA -0.756 61.257 62.100 -0.146 0.000 1.024 163 T CB 0.946 69.612 68.868 -0.337 0.000 1.140 163 T HN 0.194 nan 8.240 nan 0.000 0.473 164 V N 3.272 123.213 119.914 0.045 0.000 2.384 164 V HA 0.596 4.716 4.120 -0.000 0.000 0.257 164 V C -2.262 173.892 176.094 0.101 0.000 0.969 164 V CA -1.493 60.839 62.300 0.053 0.000 0.910 164 V CB 0.023 31.864 31.823 0.029 0.000 1.150 164 V HN 0.740 nan 8.190 nan 0.000 0.481 165 P HA 0.473 nan 4.420 nan 0.000 0.274 165 P C -0.568 176.782 177.300 0.083 0.000 1.237 165 P CA -0.261 62.949 63.100 0.183 0.000 0.793 165 P CB 1.443 33.335 31.700 0.320 0.000 0.977 166 R N -0.268 120.253 120.500 0.036 0.000 2.744 166 R HA 0.530 4.870 4.340 -0.000 0.000 0.279 166 R C -0.334 175.956 176.300 -0.017 0.000 0.977 166 R CA -0.816 55.286 56.100 0.004 0.000 0.906 166 R CB 1.138 31.428 30.300 -0.018 0.000 1.197 166 R HN 0.384 nan 8.270 nan 0.000 0.463 167 S N 0.651 116.338 115.700 -0.021 0.000 2.558 167 S HA 0.293 4.763 4.470 -0.000 0.000 0.287 167 S C 1.291 175.853 174.600 -0.063 0.000 1.321 167 S CA 1.666 59.840 58.200 -0.044 0.000 1.048 167 S CB 0.102 63.281 63.200 -0.036 0.000 0.844 167 S HN 1.151 nan 8.310 nan 0.000 0.512 168 G N 2.779 111.527 108.800 -0.086 0.000 2.253 168 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 168 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 168 G C 0.015 174.851 174.900 -0.106 0.000 0.998 168 G CA 0.345 45.393 45.100 -0.088 0.000 0.621 168 G HN 0.749 nan 8.290 nan 0.000 0.524 169 E N -0.091 120.034 120.200 -0.124 0.000 2.418 169 E HA 0.377 4.727 4.350 -0.000 0.000 0.261 169 E C -0.159 176.338 176.600 -0.171 0.000 1.070 169 E CA 0.327 56.622 56.400 -0.175 0.000 0.931 169 E CB 1.582 31.135 29.700 -0.244 0.000 0.954 169 E HN 0.196 nan 8.360 nan 0.000 0.439 170 V N 3.910 123.721 119.914 -0.172 0.000 2.276 170 V HA 0.111 4.231 4.120 -0.000 0.000 0.268 170 V C -1.063 175.042 176.094 0.018 0.000 1.032 170 V CA -0.604 61.660 62.300 -0.060 0.000 0.810 170 V CB -0.363 31.450 31.823 -0.016 0.000 1.060 170 V HN 0.494 nan 8.190 nan 0.000 0.446 171 Y N 2.203 122.599 120.300 0.159 0.000 2.335 171 Y HA 0.527 5.077 4.550 -0.000 0.000 0.331 171 Y C 0.866 176.966 175.900 0.333 0.000 1.094 171 Y CA 0.268 58.494 58.100 0.210 0.000 1.253 171 Y CB 1.659 40.246 38.460 0.211 0.000 1.203 171 Y HN 0.516 nan 8.280 nan 0.000 0.508 172 T N 3.515 118.421 114.554 0.587 0.000 2.886 172 T HA 0.423 4.773 4.350 -0.000 0.000 0.292 172 T C -1.358 173.745 174.700 0.671 0.000 1.012 172 T CA -0.591 61.832 62.100 0.538 0.000 0.982 172 T CB 0.554 69.622 68.868 0.333 0.000 1.018 172 T HN 0.781 nan 8.240 nan 0.000 0.451 173 c N 5.685 124.536 118.600 0.420 0.000 2.329 173 c HA 0.755 5.325 4.570 -0.000 0.000 0.329 173 c C -0.316 173.713 174.090 -0.102 0.000 1.275 173 c CA -0.308 55.993 56.329 -0.046 0.000 1.726 173 c CB 0.423 42.615 42.510 -0.530 0.000 2.291 173 c HN 0.955 nan 8.230 nan 0.000 0.514 174 Q N 3.972 123.666 119.800 -0.176 0.000 2.375 174 Q HA 0.760 5.100 4.340 -0.000 0.000 0.271 174 Q C -1.425 174.448 176.000 -0.211 0.000 1.074 174 Q CA -0.441 55.245 55.803 -0.195 0.000 0.808 174 Q CB 2.223 30.797 28.738 -0.274 0.000 1.327 174 Q HN 0.890 nan 8.270 nan 0.000 0.441 175 V N -0.371 119.432 119.914 -0.185 0.000 2.888 175 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 175 V C -1.173 174.838 176.094 -0.138 0.000 1.114 175 V CA -0.846 61.343 62.300 -0.185 0.000 0.940 175 V CB 2.073 33.753 31.823 -0.238 0.000 1.021 175 V HN 0.847 nan 8.190 nan 0.000 0.426 176 E N 2.868 122.998 120.200 -0.116 0.000 2.210 176 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 176 E C -1.639 174.939 176.600 -0.036 0.000 0.883 176 E CA -0.629 55.729 56.400 -0.070 0.000 0.761 176 E CB 1.833 31.491 29.700 -0.070 0.000 1.156 176 E HN 0.885 nan 8.360 nan 0.000 0.412 177 H N 3.397 122.395 119.070 -0.120 0.000 2.974 177 H HA 0.226 4.782 4.556 -0.000 0.000 0.366 177 H C -2.384 172.916 175.328 -0.046 0.000 1.155 177 H CA -2.083 53.902 56.048 -0.104 0.000 1.186 177 H CB 2.269 31.940 29.762 -0.152 0.000 1.799 177 H HN 0.192 nan 8.280 nan 0.000 0.541 178 P HA -0.188 nan 4.420 nan 0.000 0.220 178 P C 1.254 178.651 177.300 0.162 0.000 1.142 178 P CA 2.041 65.108 63.100 -0.056 0.000 0.801 178 P CB 0.199 31.786 31.700 -0.189 0.000 0.764 179 S N -2.015 113.952 115.700 0.445 0.000 2.436 179 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 179 S C 0.834 175.510 174.600 0.126 0.000 1.014 179 S CA 0.495 58.848 58.200 0.255 0.000 0.950 179 S CB -0.995 62.314 63.200 0.181 0.000 0.784 179 S HN 0.095 nan 8.310 nan 0.000 0.504 180 V N -0.658 119.320 119.914 0.107 0.000 2.789 180 V HA 0.686 4.805 4.120 -0.000 0.000 0.311 180 V C 1.045 177.156 176.094 0.029 0.000 1.073 180 V CA -0.258 62.071 62.300 0.048 0.000 0.921 180 V CB 1.242 33.078 31.823 0.022 0.000 1.009 180 V HN 0.292 nan 8.190 nan 0.000 0.426 181 T N 0.423 114.986 114.554 0.016 0.000 2.851 181 T HA 0.054 4.404 4.350 -0.000 0.000 0.262 181 T C 0.857 175.553 174.700 -0.006 0.000 1.043 181 T CA 1.123 63.226 62.100 0.005 0.000 1.140 181 T CB -0.236 68.635 68.868 0.005 0.000 0.872 181 T HN 0.744 nan 8.240 nan 0.000 0.446 182 S N 3.733 119.428 115.700 -0.008 0.000 2.442 182 S HA 0.475 4.945 4.470 -0.000 0.000 0.297 182 S C -2.630 171.953 174.600 -0.029 0.000 1.131 182 S CA -1.290 56.899 58.200 -0.018 0.000 1.092 182 S CB 1.223 64.414 63.200 -0.015 0.000 0.998 182 S HN 0.382 nan 8.310 nan 0.000 0.478 183 P HA 0.003 nan 4.420 nan 0.000 0.260 183 P C -0.623 176.635 177.300 -0.071 0.000 1.185 183 P CA -0.326 62.733 63.100 -0.068 0.000 0.763 183 P CB 0.180 31.825 31.700 -0.093 0.000 0.776 184 L N 4.333 125.512 121.223 -0.073 0.000 2.467 184 L HA 0.263 4.603 4.340 -0.000 0.000 0.270 184 L C 1.240 178.063 176.870 -0.078 0.000 1.205 184 L CA 1.404 56.203 54.840 -0.067 0.000 0.828 184 L CB 0.032 42.047 42.059 -0.074 0.000 1.101 184 L HN 0.559 nan 8.230 nan 0.000 0.479 185 T N -0.675 113.851 114.554 -0.048 0.000 2.993 185 T HA 0.716 5.066 4.350 -0.000 0.000 0.312 185 T C -0.992 173.719 174.700 0.017 0.000 1.115 185 T CA -0.762 61.319 62.100 -0.031 0.000 1.027 185 T CB 1.323 70.173 68.868 -0.030 0.000 1.116 185 T HN 0.189 nan 8.240 nan 0.000 0.464 186 V N 2.295 122.242 119.914 0.056 0.000 2.524 186 V HA 0.397 4.517 4.120 -0.000 0.000 0.297 186 V C -0.166 176.051 176.094 0.205 0.000 1.035 186 V CA -0.792 61.574 62.300 0.111 0.000 0.867 186 V CB 1.569 33.451 31.823 0.098 0.000 1.004 186 V HN 0.976 nan 8.190 nan 0.000 0.426 187 E N 4.056 124.379 120.200 0.204 0.000 2.349 187 E HA 0.302 4.652 4.350 -0.000 0.000 0.265 187 E C -0.994 175.826 176.600 0.367 0.000 1.064 187 E CA -0.425 56.131 56.400 0.260 0.000 0.886 187 E CB 1.970 31.767 29.700 0.162 0.000 1.036 187 E HN 0.720 nan 8.360 nan 0.000 0.413 188 W N 2.845 124.253 121.300 0.180 0.000 2.785 188 W HA 0.354 5.014 4.660 -0.000 0.000 0.333 188 W C -1.272 175.327 176.519 0.134 0.000 1.062 188 W CA -0.803 56.641 57.345 0.166 0.000 1.233 188 W CB 1.363 30.942 29.460 0.198 0.000 1.413 188 W HN 0.333 nan 8.180 nan 0.000 0.489 189 R N 4.334 124.267 120.500 -0.945 0.000 2.320 189 R HA 0.717 5.057 4.340 -0.000 0.000 0.319 189 R C -0.453 175.193 176.300 -1.090 0.000 0.969 189 R CA -0.194 55.423 56.100 -0.805 0.000 0.857 189 R CB 0.928 30.978 30.300 -0.416 0.000 1.160 189 R HN 0.650 nan 8.270 nan 0.000 0.491 190 A N 0.000 122.410 122.820 -0.684 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.851 52.037 -0.311 0.000 0.836 190 A CB 0.000 18.858 19.000 -0.237 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486