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 2a3w_1_R DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.285 175.328 -0.071 0.000 0.993 1 H CA 0.000 56.001 56.048 -0.078 0.000 1.023 1 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 2 T N 1.690 116.268 114.554 0.039 0.000 2.841 2 T HA 0.174 4.523 4.350 -0.003 0.000 0.283 2 T C -0.528 174.134 174.700 -0.063 0.000 1.000 2 T CA -0.846 61.260 62.100 0.010 0.000 0.977 2 T CB 1.655 70.579 68.868 0.093 0.000 0.979 2 T HN 0.523 nan 8.240 nan 0.000 0.446 3 D N 2.848 123.203 120.400 -0.075 0.000 2.344 3 D HA 0.096 4.735 4.640 -0.003 0.000 0.253 3 D C -0.031 176.137 176.300 -0.220 0.000 1.255 3 D CA -0.479 53.451 54.000 -0.116 0.000 0.894 3 D CB 0.634 41.405 40.800 -0.048 0.000 1.067 3 D HN 0.168 nan 8.370 nan 0.000 0.492 4 L N 3.073 124.025 121.223 -0.451 0.000 2.791 4 L HA 0.141 4.480 4.340 -0.003 0.000 0.239 4 L C 0.497 177.192 176.870 -0.291 0.000 1.203 4 L CA -0.052 54.386 54.840 -0.670 0.000 1.002 4 L CB -0.867 40.212 42.059 -1.634 0.000 1.295 4 L HN 0.196 nan 8.230 nan 0.000 0.504 5 S N 0.443 116.108 115.700 -0.059 0.000 2.563 5 S HA 0.303 4.771 4.470 -0.003 0.000 0.294 5 S C 1.386 176.032 174.600 0.077 0.000 1.279 5 S CA 0.608 58.877 58.200 0.114 0.000 1.069 5 S CB 0.173 63.419 63.200 0.077 0.000 0.828 5 S HN 0.707 nan 8.310 nan 0.000 0.497 6 G N 2.680 111.545 108.800 0.108 0.000 2.179 6 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.257 6 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.257 6 G C -0.160 174.749 174.900 0.015 0.000 1.010 6 G CA 0.550 45.665 45.100 0.026 0.000 0.736 6 G HN 0.605 nan 8.290 nan 0.000 0.513 7 K N -1.026 119.429 120.400 0.093 0.000 2.435 7 K HA 0.748 5.067 4.320 -0.003 0.000 0.251 7 K C 0.041 176.749 176.600 0.179 0.000 0.954 7 K CA -0.515 55.800 56.287 0.047 0.000 0.820 7 K CB 3.090 35.542 32.500 -0.079 0.000 1.292 7 K HN 0.575 nan 8.250 nan 0.000 0.436 8 V N -1.555 118.418 119.914 0.099 0.000 3.001 8 V HA 0.617 4.736 4.120 -0.003 0.000 0.314 8 V C -0.961 175.169 176.094 0.060 0.000 1.099 8 V CA -1.026 61.391 62.300 0.195 0.000 0.989 8 V CB 1.211 33.201 31.823 0.277 0.000 1.040 8 V HN 0.480 nan 8.190 nan 0.000 0.434 9 F N 1.492 121.578 119.950 0.225 0.000 2.420 9 F HA 0.628 5.153 4.527 -0.002 0.000 0.352 9 F C 0.361 176.095 175.800 -0.110 0.000 1.108 9 F CA -0.704 57.247 58.000 -0.080 0.000 1.162 9 F CB 1.512 40.431 39.000 -0.136 0.000 1.118 9 F HN 0.321 nan 8.300 nan 0.000 0.510 10 V N 5.530 125.408 119.914 -0.059 0.000 2.347 10 V HA 0.255 4.374 4.120 -0.003 0.000 0.280 10 V C -0.513 175.367 176.094 -0.357 0.000 1.021 10 V CA -0.769 61.484 62.300 -0.078 0.000 0.847 10 V CB 0.597 32.395 31.823 -0.042 0.000 0.990 10 V HN 0.406 nan 8.190 nan 0.000 0.444 11 F N 6.551 126.491 119.950 -0.016 0.000 2.309 11 F HA 0.403 4.929 4.527 -0.003 0.000 0.366 11 F C -1.664 174.005 175.800 -0.218 0.000 1.104 11 F CA -2.340 55.587 58.000 -0.120 0.000 1.179 11 F CB 0.998 39.989 39.000 -0.015 0.000 1.437 11 F HN 0.390 nan 8.300 nan 0.000 0.528 12 P HA 0.014 nan 4.420 nan 0.000 0.249 12 P C -0.556 176.701 177.300 -0.071 0.000 1.229 12 P CA 0.433 63.411 63.100 -0.203 0.000 0.788 12 P CB 0.276 31.734 31.700 -0.403 0.000 1.072 13 R N -1.825 118.664 120.500 -0.020 0.000 2.680 13 R HA 0.440 4.778 4.340 -0.003 0.000 0.269 13 R C -1.014 175.294 176.300 0.013 0.000 1.026 13 R CA -0.967 55.154 56.100 0.034 0.000 0.889 13 R CB 0.899 31.288 30.300 0.149 0.000 1.241 13 R HN -0.250 nan 8.270 nan 0.000 0.463 14 E N 1.679 121.874 120.200 -0.009 0.000 2.376 14 E HA 0.241 4.590 4.350 -0.003 0.000 0.266 14 E C -0.917 175.701 176.600 0.030 0.000 1.009 14 E CA 0.168 56.561 56.400 -0.012 0.000 0.902 14 E CB 0.692 30.380 29.700 -0.020 0.000 0.972 14 E HN 0.677 nan 8.360 nan 0.000 0.439 15 S N 1.977 117.697 115.700 0.034 0.000 2.636 15 S HA 0.193 4.661 4.470 -0.003 0.000 0.268 15 S C -0.460 174.174 174.600 0.058 0.000 1.159 15 S CA -0.675 57.560 58.200 0.060 0.000 0.815 15 S CB 1.460 64.716 63.200 0.095 0.000 1.130 15 S HN 0.348 nan 8.310 nan 0.000 0.471 16 V N 1.181 121.148 119.914 0.088 0.000 3.578 16 V HA 0.237 4.356 4.120 -0.003 0.000 0.290 16 V C 1.486 177.706 176.094 0.209 0.000 1.376 16 V CA 1.501 63.878 62.300 0.128 0.000 1.083 16 V CB -0.317 31.579 31.823 0.123 0.000 0.911 16 V HN 1.157 nan 8.190 nan 0.000 0.433 17 T N -4.077 110.585 114.554 0.180 0.000 3.019 17 T HA 0.177 4.525 4.350 -0.003 0.000 0.247 17 T C 0.375 175.262 174.700 0.312 0.000 0.992 17 T CA -0.084 62.178 62.100 0.269 0.000 1.036 17 T CB -0.120 68.871 68.868 0.205 0.000 1.063 17 T HN 0.332 nan 8.240 nan 0.000 0.476 18 D N 4.057 124.576 120.400 0.198 0.000 2.434 18 D HA 0.255 4.894 4.640 -0.003 0.000 0.252 18 D C 0.209 176.634 176.300 0.209 0.000 1.185 18 D CA 0.587 54.703 54.000 0.194 0.000 0.886 18 D CB 0.161 41.082 40.800 0.202 0.000 1.148 18 D HN 0.731 nan 8.370 nan 0.000 0.483 19 H N -1.532 117.555 119.070 0.027 0.000 3.003 19 H HA 0.494 5.049 4.556 -0.003 0.000 0.327 19 H C -1.699 173.631 175.328 0.004 0.000 1.353 19 H CA -1.000 55.036 56.048 -0.020 0.000 1.142 19 H CB 0.299 29.870 29.762 -0.318 0.000 1.864 19 H HN 0.028 nan 8.280 nan 0.000 0.529 20 V N 2.260 122.174 119.914 0.001 0.000 2.448 20 V HA 0.213 4.331 4.120 -0.003 0.000 0.295 20 V C -0.211 175.851 176.094 -0.053 0.000 1.025 20 V CA -0.962 61.220 62.300 -0.196 0.000 0.859 20 V CB 1.304 32.813 31.823 -0.523 0.000 0.988 20 V HN 0.621 nan 8.190 nan 0.000 0.431 21 N N 4.087 122.770 118.700 -0.029 0.000 2.430 21 N HA 0.402 5.140 4.740 -0.003 0.000 0.265 21 N C -0.820 174.698 175.510 0.014 0.000 1.100 21 N CA -0.435 52.623 53.050 0.014 0.000 0.961 21 N CB 1.534 40.032 38.487 0.019 0.000 1.075 21 N HN 0.369 nan 8.380 nan 0.000 0.478 22 L N 3.588 124.812 121.223 0.000 0.000 2.257 22 L HA 0.473 4.811 4.340 -0.003 0.000 0.290 22 L C 0.080 176.958 176.870 0.013 0.000 1.044 22 L CA -0.390 54.481 54.840 0.052 0.000 0.810 22 L CB 0.616 42.727 42.059 0.086 0.000 1.193 22 L HN 0.404 nan 8.230 nan 0.000 0.425 23 I N 2.624 123.204 120.570 0.015 0.000 2.321 23 I HA 0.381 4.550 4.170 -0.003 0.000 0.291 23 I C 0.363 176.495 176.117 0.025 0.000 0.998 23 I CA -0.088 61.204 61.300 -0.013 0.000 1.227 23 I CB 1.623 39.588 38.000 -0.058 0.000 1.368 23 I HN 0.512 nan 8.210 nan 0.000 0.466 24 T N 6.528 121.104 114.554 0.037 0.000 2.886 24 T HA 0.523 4.871 4.350 -0.003 0.000 0.292 24 T C -2.517 172.222 174.700 0.066 0.000 1.012 24 T CA -1.590 60.554 62.100 0.074 0.000 0.982 24 T CB 1.573 70.503 68.868 0.104 0.000 1.018 24 T HN 0.373 nan 8.240 nan 0.000 0.451 25 P HA 0.322 nan 4.420 nan 0.000 0.220 25 P C -0.853 176.490 177.300 0.072 0.000 1.806 25 P CA -0.393 62.748 63.100 0.070 0.000 0.976 25 P CB -0.403 31.342 31.700 0.074 0.000 1.952 26 L N 2.234 123.502 121.223 0.075 0.000 2.283 26 L HA 0.224 4.562 4.340 -0.003 0.000 0.281 26 L C 1.323 178.241 176.870 0.080 0.000 1.033 26 L CA -0.104 54.789 54.840 0.089 0.000 0.848 26 L CB 0.973 43.105 42.059 0.121 0.000 1.226 26 L HN 0.100 nan 8.230 nan 0.000 0.429 27 E N 2.440 122.683 120.200 0.071 0.000 2.364 27 E HA 0.125 4.473 4.350 -0.003 0.000 0.196 27 E C -0.178 176.463 176.600 0.068 0.000 0.990 27 E CA 0.163 56.600 56.400 0.063 0.000 0.886 27 E CB 0.323 30.054 29.700 0.051 0.000 0.866 27 E HN 0.237 nan 8.360 nan 0.000 0.493 28 K N 2.166 122.610 120.400 0.074 0.000 2.130 28 K HA 0.333 4.652 4.320 -0.003 0.000 0.268 28 K C -2.500 174.152 176.600 0.087 0.000 0.983 28 K CA -2.393 53.937 56.287 0.072 0.000 0.893 28 K CB 1.315 33.848 32.500 0.055 0.000 1.066 28 K HN -0.011 nan 8.250 nan 0.000 0.450 29 P HA 0.087 nan 4.420 nan 0.000 0.268 29 P C -0.396 176.928 177.300 0.040 0.000 1.205 29 P CA -0.047 63.117 63.100 0.107 0.000 0.771 29 P CB 0.472 32.277 31.700 0.175 0.000 0.858 30 L N 3.459 124.732 121.223 0.083 0.000 2.281 30 L HA 0.166 4.505 4.340 -0.003 0.000 0.285 30 L C 1.490 178.399 176.870 0.064 0.000 1.074 30 L CA 0.138 55.033 54.840 0.092 0.000 0.817 30 L CB 0.717 42.880 42.059 0.174 0.000 1.168 30 L HN 0.462 nan 8.230 nan 0.000 0.434 31 Q N 1.731 121.469 119.800 -0.103 0.000 2.324 31 Q HA 0.165 4.503 4.340 -0.003 0.000 0.207 31 Q C -0.264 175.720 176.000 -0.026 0.000 0.928 31 Q CA 0.484 56.159 55.803 -0.214 0.000 0.890 31 Q CB 0.680 29.095 28.738 -0.539 0.000 1.001 31 Q HN 0.614 nan 8.270 nan 0.000 0.517 32 N N 0.112 118.843 118.700 0.051 0.000 2.229 32 N HA 0.496 5.234 4.740 -0.003 0.000 0.298 32 N C -1.217 174.457 175.510 0.274 0.000 1.114 32 N CA -0.380 52.704 53.050 0.058 0.000 0.776 32 N CB 2.233 40.691 38.487 -0.048 0.000 1.501 32 N HN 0.008 nan 8.380 nan 0.000 0.474 33 F N -1.775 118.264 119.950 0.148 0.000 2.703 33 F HA 0.635 5.161 4.527 -0.002 0.000 0.308 33 F C -1.498 174.398 175.800 0.160 0.000 1.126 33 F CA -0.615 57.488 58.000 0.171 0.000 0.959 33 F CB 1.429 40.531 39.000 0.170 0.000 1.297 33 F HN 0.165 nan 8.300 nan 0.000 0.441 34 T N 3.832 118.644 114.554 0.429 0.000 2.881 34 T HA 0.653 5.002 4.350 -0.003 0.000 0.290 34 T C -1.820 173.259 174.700 0.632 0.000 1.000 34 T CA -0.441 61.863 62.100 0.340 0.000 0.978 34 T CB 1.626 70.561 68.868 0.111 0.000 0.997 34 T HN 0.828 nan 8.240 nan 0.000 0.443 35 L N 3.276 124.774 121.223 0.459 0.000 2.349 35 L HA 0.763 5.101 4.340 -0.003 0.000 0.278 35 L C -1.282 175.746 176.870 0.264 0.000 0.996 35 L CA -0.276 54.766 54.840 0.336 0.000 0.825 35 L CB 0.761 42.883 42.059 0.106 0.000 1.243 35 L HN 0.804 nan 8.230 nan 0.000 0.412 36 c N 5.100 123.918 118.600 0.363 0.000 2.507 36 c HA 0.923 5.491 4.570 -0.003 0.000 0.319 36 c C -0.649 173.560 174.090 0.197 0.000 1.208 36 c CA -0.713 55.715 56.329 0.164 0.000 1.619 36 c CB 0.771 43.519 42.510 0.397 0.000 2.230 36 c HN 0.808 nan 8.230 nan 0.000 0.492 37 F N -0.446 119.451 119.950 -0.089 0.000 2.807 37 F HA 0.687 5.213 4.527 -0.002 0.000 0.316 37 F C -1.044 174.706 175.800 -0.083 0.000 1.162 37 F CA -1.205 56.745 58.000 -0.083 0.000 0.910 37 F CB 0.902 39.859 39.000 -0.071 0.000 1.314 37 F HN 0.386 nan 8.300 nan 0.000 0.454 38 R N 1.158 121.833 120.500 0.292 0.000 2.460 38 R HA 0.903 5.241 4.340 -0.003 0.000 0.303 38 R C -1.302 175.364 176.300 0.610 0.000 0.968 38 R CA -0.995 55.355 56.100 0.418 0.000 0.889 38 R CB 1.908 32.451 30.300 0.406 0.000 1.123 38 R HN 1.034 nan 8.270 nan 0.000 0.455 39 A N 2.594 125.757 122.820 0.572 0.000 2.449 39 A HA 0.494 4.813 4.320 -0.003 0.000 0.302 39 A C -2.050 175.668 177.584 0.223 0.000 1.048 39 A CA -0.468 51.861 52.037 0.486 0.000 0.708 39 A CB 1.484 20.790 19.000 0.510 0.000 1.274 39 A HN 0.628 nan 8.150 nan 0.000 0.410 40 Y N 1.468 121.684 120.300 -0.140 0.000 2.322 40 Y HA 0.690 5.239 4.550 -0.002 0.000 0.324 40 Y C -0.401 175.375 175.900 -0.207 0.000 1.027 40 Y CA -1.056 56.751 58.100 -0.488 0.000 1.179 40 Y CB 1.689 39.263 38.460 -1.478 0.000 1.136 40 Y HN 0.889 nan 8.280 nan 0.000 0.449 41 S N 3.519 119.148 115.700 -0.118 0.000 2.533 41 S HA 0.424 4.892 4.470 -0.003 0.000 0.271 41 S C -0.977 173.493 174.600 -0.217 0.000 1.143 41 S CA -0.586 57.420 58.200 -0.323 0.000 0.891 41 S CB 0.949 63.916 63.200 -0.388 0.000 1.105 41 S HN 0.689 nan 8.310 nan 0.000 0.468 42 D N 3.119 123.348 120.400 -0.285 0.000 2.501 42 D HA 0.232 4.870 4.640 -0.003 0.000 0.226 42 D C 0.178 176.553 176.300 0.126 0.000 1.198 42 D CA -0.280 53.621 54.000 -0.165 0.000 0.830 42 D CB -0.279 40.312 40.800 -0.349 0.000 1.014 42 D HN 0.406 nan 8.370 nan 0.000 0.496 43 L N 0.798 122.060 121.223 0.065 0.000 2.453 43 L HA 0.149 4.488 4.340 -0.003 0.000 0.272 43 L C 0.972 178.005 176.870 0.271 0.000 1.182 43 L CA -0.039 54.867 54.840 0.110 0.000 0.858 43 L CB 1.138 43.154 42.059 -0.072 0.000 1.120 43 L HN 0.039 nan 8.230 nan 0.000 0.474 44 S N 1.017 116.780 115.700 0.106 0.000 2.506 44 S HA 0.071 4.539 4.470 -0.003 0.000 0.219 44 S C 0.565 175.107 174.600 -0.096 0.000 1.031 44 S CA -0.363 57.750 58.200 -0.144 0.000 0.911 44 S CB 0.133 63.198 63.200 -0.226 0.000 0.812 44 S HN 0.674 nan 8.310 nan 0.000 0.497 45 R N 1.895 122.392 120.500 -0.004 0.000 2.726 45 R HA 0.652 4.990 4.340 -0.003 0.000 0.272 45 R C 0.154 176.445 176.300 -0.016 0.000 1.097 45 R CA -0.223 55.870 56.100 -0.011 0.000 1.198 45 R CB 0.117 30.428 30.300 0.019 0.000 1.114 45 R HN 0.063 nan 8.270 nan 0.000 0.550 46 A N 1.090 123.853 122.820 -0.095 0.000 2.425 46 A HA 0.373 4.692 4.320 -0.003 0.000 0.242 46 A C -0.846 176.612 177.584 -0.210 0.000 1.077 46 A CA -0.198 51.659 52.037 -0.300 0.000 0.781 46 A CB -0.219 18.645 19.000 -0.227 0.000 1.020 46 A HN 0.763 nan 8.150 nan 0.000 0.494 47 Y N -0.923 119.099 120.300 -0.464 0.000 2.624 47 Y HA 0.638 5.187 4.550 -0.003 0.000 0.334 47 Y C -0.227 175.478 175.900 -0.325 0.000 1.155 47 Y CA -0.782 57.158 58.100 -0.266 0.000 1.046 47 Y CB 0.721 39.161 38.460 -0.033 0.000 1.316 47 Y HN 0.617 nan 8.280 nan 0.000 0.457 48 S N 1.906 117.717 115.700 0.186 0.000 2.513 48 S HA 0.353 4.821 4.470 -0.003 0.000 0.276 48 S C 0.146 174.871 174.600 0.209 0.000 1.254 48 S CA -0.541 57.812 58.200 0.256 0.000 1.053 48 S CB 0.541 63.895 63.200 0.257 0.000 0.958 48 S HN 0.698 nan 8.310 nan 0.000 0.491 49 L N 3.993 125.336 121.223 0.200 0.000 2.253 49 L HA 0.509 4.847 4.340 -0.003 0.000 0.205 49 L C 0.100 176.920 176.870 -0.083 0.000 1.078 49 L CA 1.109 55.955 54.840 0.009 0.000 0.805 49 L CB -0.644 41.566 42.059 0.252 0.000 0.963 49 L HN 0.806 nan 8.230 nan 0.000 0.459 50 F N -0.424 119.489 119.950 -0.061 0.000 2.787 50 F HA 0.355 4.881 4.527 -0.002 0.000 0.340 50 F C -0.368 175.469 175.800 0.062 0.000 1.232 50 F CA -0.577 57.389 58.000 -0.057 0.000 1.051 50 F CB 1.374 40.356 39.000 -0.029 0.000 1.330 50 F HN -0.298 nan 8.300 nan 0.000 0.522 51 S N 5.966 121.490 115.700 -0.293 0.000 2.438 51 S HA 0.435 4.903 4.470 -0.003 0.000 0.316 51 S C -1.730 172.741 174.600 -0.214 0.000 1.084 51 S CA -0.279 57.838 58.200 -0.138 0.000 1.107 51 S CB 0.360 63.512 63.200 -0.079 0.000 0.981 51 S HN 0.560 nan 8.310 nan 0.000 0.466 52 Y N 5.627 125.825 120.300 -0.169 0.000 2.376 52 Y HA 0.607 5.155 4.550 -0.003 0.000 0.326 52 Y C -0.901 174.996 175.900 -0.005 0.000 0.970 52 Y CA -0.949 57.088 58.100 -0.105 0.000 1.248 52 Y CB 0.645 39.117 38.460 0.020 0.000 1.117 52 Y HN 0.627 nan 8.280 nan 0.000 0.476 53 N N 2.611 121.335 118.700 0.040 0.000 2.269 53 N HA 0.538 5.276 4.740 -0.003 0.000 0.304 53 N C -0.861 174.743 175.510 0.157 0.000 1.072 53 N CA -0.440 52.684 53.050 0.123 0.000 0.802 53 N CB 1.964 40.510 38.487 0.099 0.000 1.348 53 N HN 0.645 nan 8.380 nan 0.000 0.484 54 T N -1.619 113.038 114.554 0.173 0.000 2.940 54 T HA 0.386 4.734 4.350 -0.003 0.000 0.288 54 T C -0.109 174.493 174.700 -0.163 0.000 1.045 54 T CA -0.932 61.210 62.100 0.071 0.000 1.018 54 T CB 0.865 69.763 68.868 0.049 0.000 1.151 54 T HN 0.203 nan 8.240 nan 0.000 0.529 55 Q N 0.380 119.781 119.800 -0.664 0.000 2.269 55 Q HA 0.223 4.561 4.340 -0.003 0.000 0.300 55 Q C 1.530 177.389 176.000 -0.235 0.000 1.070 55 Q CA 1.621 57.029 55.803 -0.658 0.000 0.957 55 Q CB 0.266 28.629 28.738 -0.625 0.000 1.131 55 Q HN 1.294 nan 8.270 nan 0.000 0.377 56 G N 3.776 112.494 108.800 -0.137 0.000 2.186 56 G HA2 -0.346 3.613 3.960 -0.003 0.000 0.266 56 G HA3 -0.346 3.613 3.960 -0.003 0.000 0.266 56 G C 0.144 175.032 174.900 -0.020 0.000 0.982 56 G CA 0.686 45.751 45.100 -0.058 0.000 0.670 56 G HN 0.548 nan 8.290 nan 0.000 0.533 57 R N 0.263 120.761 120.500 -0.004 0.000 2.422 57 R HA 0.448 4.786 4.340 -0.003 0.000 0.307 57 R C -0.926 175.406 176.300 0.053 0.000 1.004 57 R CA -0.734 55.386 56.100 0.034 0.000 0.882 57 R CB 1.180 31.517 30.300 0.063 0.000 1.164 57 R HN 0.242 nan 8.270 nan 0.000 0.489 58 D N 1.517 121.936 120.400 0.031 0.000 2.313 58 D HA 0.076 4.715 4.640 -0.003 0.000 0.247 58 D C -0.149 176.159 176.300 0.012 0.000 1.094 58 D CA 0.104 54.113 54.000 0.016 0.000 0.925 58 D CB 0.681 41.471 40.800 -0.017 0.000 1.188 58 D HN 0.382 nan 8.370 nan 0.000 0.430 59 N N 1.648 120.337 118.700 -0.017 0.000 2.699 59 N HA -0.232 4.507 4.740 -0.003 0.000 0.256 59 N C 0.406 175.956 175.510 0.067 0.000 0.993 59 N CA 0.798 53.825 53.050 -0.039 0.000 0.759 59 N CB -0.816 37.547 38.487 -0.207 0.000 0.906 59 N HN 0.548 nan 8.380 nan 0.000 0.541 60 E N 0.037 120.318 120.200 0.134 0.000 2.072 60 E HA 0.036 4.384 4.350 -0.003 0.000 0.190 60 E C 0.360 177.012 176.600 0.086 0.000 0.982 60 E CA 0.863 57.367 56.400 0.172 0.000 0.803 60 E CB 0.190 30.075 29.700 0.308 0.000 0.755 60 E HN 0.443 nan 8.360 nan 0.000 0.453 61 L N 0.299 121.579 121.223 0.095 0.000 2.596 61 L HA 0.507 4.846 4.340 -0.003 0.000 0.265 61 L C -2.183 174.794 176.870 0.179 0.000 0.962 61 L CA -0.939 53.880 54.840 -0.036 0.000 0.891 61 L CB 1.510 43.232 42.059 -0.561 0.000 1.248 61 L HN 0.018 nan 8.230 nan 0.000 0.410 62 L N 5.627 127.005 121.223 0.258 0.000 2.464 62 L HA 0.794 5.132 4.340 -0.003 0.000 0.266 62 L C -1.481 175.671 176.870 0.470 0.000 0.965 62 L CA -0.368 54.671 54.840 0.332 0.000 0.833 62 L CB 2.428 44.575 42.059 0.146 0.000 1.296 62 L HN 0.350 nan 8.230 nan 0.000 0.405 63 V N 5.248 125.472 119.914 0.517 0.000 2.333 63 V HA 0.378 4.497 4.120 -0.003 0.000 0.274 63 V C -1.054 175.368 176.094 0.548 0.000 1.028 63 V CA -0.398 62.255 62.300 0.589 0.000 0.851 63 V CB 0.752 32.959 31.823 0.641 0.000 1.000 63 V HN 0.670 nan 8.190 nan 0.000 0.456 64 Y N 4.237 124.755 120.300 0.363 0.000 2.350 64 Y HA 0.526 5.074 4.550 -0.003 0.000 0.338 64 Y C 0.067 176.001 175.900 0.057 0.000 0.961 64 Y CA -1.209 57.014 58.100 0.205 0.000 1.100 64 Y CB 1.838 40.454 38.460 0.260 0.000 1.179 64 Y HN 0.611 nan 8.280 nan 0.000 0.454 65 K N 5.124 125.240 120.400 -0.474 0.000 2.268 65 K HA 0.203 4.521 4.320 -0.003 0.000 0.276 65 K C 0.506 176.654 176.600 -0.754 0.000 1.080 65 K CA -0.209 55.675 56.287 -0.672 0.000 0.910 65 K CB 0.721 32.654 32.500 -0.945 0.000 1.163 65 K HN 0.726 nan 8.250 nan 0.000 0.465 66 E N 4.012 123.962 120.200 -0.416 0.000 2.028 66 E HA -0.137 4.212 4.350 -0.003 0.000 0.191 66 E C 0.269 176.694 176.600 -0.292 0.000 0.988 66 E CA 1.336 57.594 56.400 -0.237 0.000 0.799 66 E CB 0.042 29.698 29.700 -0.073 0.000 0.755 66 E HN 0.699 nan 8.360 nan 0.000 0.447 67 R N -1.473 118.825 120.500 -0.337 0.000 2.756 67 R HA 0.414 4.753 4.340 -0.003 0.000 0.273 67 R C -0.739 175.350 176.300 -0.351 0.000 1.030 67 R CA -0.784 55.134 56.100 -0.304 0.000 0.887 67 R CB 0.770 30.943 30.300 -0.212 0.000 1.274 67 R HN -0.202 nan 8.270 nan 0.000 0.461 68 V N 1.423 121.145 119.914 -0.320 0.000 2.557 68 V HA 0.206 4.325 4.120 -0.003 0.000 0.301 68 V C 1.469 177.433 176.094 -0.217 0.000 1.026 68 V CA 2.137 64.274 62.300 -0.273 0.000 1.137 68 V CB 0.424 32.059 31.823 -0.313 0.000 0.917 68 V HN 1.083 nan 8.190 nan 0.000 0.484 69 G N 3.985 112.665 108.800 -0.200 0.000 2.179 69 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.260 69 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.260 69 G C -0.020 174.777 174.900 -0.172 0.000 0.977 69 G CA 0.219 45.249 45.100 -0.117 0.000 0.641 69 G HN 0.701 nan 8.290 nan 0.000 0.533 70 E N -0.470 119.510 120.200 -0.366 0.000 2.218 70 E HA 0.559 4.907 4.350 -0.003 0.000 0.263 70 E C -1.352 174.915 176.600 -0.554 0.000 0.879 70 E CA -0.699 55.511 56.400 -0.317 0.000 0.762 70 E CB 1.369 30.939 29.700 -0.218 0.000 1.166 70 E HN 0.288 nan 8.360 nan 0.000 0.415 71 Y N 0.658 120.758 120.300 -0.334 0.000 2.364 71 Y HA 0.349 4.898 4.550 -0.002 0.000 0.340 71 Y C 0.164 175.829 175.900 -0.392 0.000 0.975 71 Y CA -0.581 57.212 58.100 -0.511 0.000 1.089 71 Y CB 2.147 39.942 38.460 -1.108 0.000 1.192 71 Y HN 0.298 nan 8.280 nan 0.000 0.454 72 S N 3.515 119.258 115.700 0.070 0.000 2.482 72 S HA 0.608 5.076 4.470 -0.003 0.000 0.303 72 S C -1.530 173.381 174.600 0.518 0.000 1.091 72 S CA -0.634 57.709 58.200 0.237 0.000 1.057 72 S CB 1.437 64.767 63.200 0.216 0.000 1.031 72 S HN 0.505 nan 8.310 nan 0.000 0.485 73 L N 3.447 124.944 121.223 0.457 0.000 2.341 73 L HA 0.612 4.950 4.340 -0.003 0.000 0.278 73 L C -1.915 175.024 176.870 0.115 0.000 1.005 73 L CA -0.377 54.692 54.840 0.382 0.000 0.818 73 L CB 0.715 42.935 42.059 0.268 0.000 1.259 73 L HN 0.602 nan 8.230 nan 0.000 0.418 74 Y N 5.701 126.084 120.300 0.138 0.000 2.328 74 Y HA 0.590 5.138 4.550 -0.003 0.000 0.337 74 Y C -0.142 175.731 175.900 -0.044 0.000 1.008 74 Y CA -0.621 57.507 58.100 0.047 0.000 1.129 74 Y CB 1.439 39.922 38.460 0.039 0.000 1.185 74 Y HN 0.319 nan 8.280 nan 0.000 0.476 75 I N 2.674 123.227 120.570 -0.029 0.000 2.418 75 I HA 0.281 4.450 4.170 -0.003 0.000 0.287 75 I C 0.723 176.709 176.117 -0.219 0.000 1.008 75 I CA -0.788 60.375 61.300 -0.228 0.000 1.104 75 I CB 1.150 38.757 38.000 -0.655 0.000 1.264 75 I HN 0.865 nan 8.210 nan 0.000 0.438 76 G N 6.461 115.176 108.800 -0.142 0.000 2.395 76 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.300 76 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.300 76 G C 0.986 175.750 174.900 -0.226 0.000 0.998 76 G CA 0.974 45.922 45.100 -0.254 0.000 1.046 76 G HN 0.877 nan 8.290 nan 0.000 0.513 77 R N -2.563 117.946 120.500 0.014 0.000 3.862 77 R HA -0.210 4.129 4.340 -0.003 0.000 0.470 77 R C 0.897 177.379 176.300 0.303 0.000 0.879 77 R CA 1.929 58.122 56.100 0.155 0.000 1.508 77 R CB -1.699 28.654 30.300 0.088 0.000 2.170 77 R HN 0.810 nan 8.270 nan 0.000 0.496 78 H N 0.598 119.669 119.070 0.001 0.000 2.551 78 H HA 0.363 4.918 4.556 -0.003 0.000 0.358 78 H C 0.182 175.426 175.328 -0.140 0.000 1.151 78 H CA -0.562 55.454 56.048 -0.054 0.000 1.374 78 H CB 1.124 30.832 29.762 -0.091 0.000 1.473 78 H HN -0.086 nan 8.280 nan 0.000 0.574 79 K N 2.288 122.609 120.400 -0.131 0.000 2.324 79 K HA 0.373 4.691 4.320 -0.003 0.000 0.253 79 K C -1.331 175.151 176.600 -0.197 0.000 0.932 79 K CA -0.726 55.309 56.287 -0.419 0.000 0.799 79 K CB 1.777 33.905 32.500 -0.621 0.000 1.154 79 K HN 0.476 nan 8.250 nan 0.000 0.425 80 V N -0.381 119.448 119.914 -0.143 0.000 2.823 80 V HA 0.704 4.822 4.120 -0.003 0.000 0.312 80 V C -0.773 175.337 176.094 0.026 0.000 1.072 80 V CA -0.503 61.786 62.300 -0.018 0.000 0.937 80 V CB 1.819 33.685 31.823 0.072 0.000 1.013 80 V HN 0.725 nan 8.190 nan 0.000 0.430 81 T N 2.705 117.277 114.554 0.029 0.000 2.886 81 T HA 0.695 5.043 4.350 -0.003 0.000 0.292 81 T C -0.480 174.235 174.700 0.025 0.000 1.012 81 T CA -0.385 61.730 62.100 0.024 0.000 0.982 81 T CB 1.745 70.602 68.868 -0.019 0.000 1.018 81 T HN 0.903 nan 8.240 nan 0.000 0.451 82 S N 1.724 117.422 115.700 -0.003 0.000 2.548 82 S HA 0.574 5.042 4.470 -0.003 0.000 0.286 82 S C -0.838 173.737 174.600 -0.041 0.000 1.098 82 S CA -0.910 57.285 58.200 -0.009 0.000 0.930 82 S CB 1.415 64.644 63.200 0.047 0.000 1.070 82 S HN 0.514 nan 8.310 nan 0.000 0.480 83 K N 1.204 121.587 120.400 -0.028 0.000 2.156 83 K HA 0.807 5.126 4.320 -0.003 0.000 0.250 83 K C -1.237 175.359 176.600 -0.006 0.000 0.955 83 K CA -0.771 55.502 56.287 -0.024 0.000 0.855 83 K CB 2.069 34.549 32.500 -0.033 0.000 1.101 83 K HN 0.309 nan 8.250 nan 0.000 0.434 84 V N 2.938 122.863 119.914 0.018 0.000 3.087 84 V HA 0.399 4.518 4.120 -0.003 0.000 0.306 84 V C -1.398 174.713 176.094 0.030 0.000 1.187 84 V CA -0.927 61.388 62.300 0.026 0.000 0.999 84 V CB 2.055 33.910 31.823 0.054 0.000 1.049 84 V HN 0.636 nan 8.190 nan 0.000 0.431 85 I N 5.291 125.875 120.570 0.022 0.000 2.396 85 I HA 0.426 4.595 4.170 -0.003 0.000 0.289 85 I C 0.133 176.283 176.117 0.055 0.000 1.056 85 I CA 0.445 61.763 61.300 0.030 0.000 1.365 85 I CB 0.643 38.654 38.000 0.019 0.000 1.407 85 I HN 0.779 nan 8.210 nan 0.000 0.509 86 E N 5.678 125.922 120.200 0.073 0.000 2.390 86 E HA 0.493 4.842 4.350 -0.003 0.000 0.277 86 E C -1.500 175.171 176.600 0.119 0.000 0.939 86 E CA -1.234 55.230 56.400 0.105 0.000 0.769 86 E CB 1.627 31.418 29.700 0.151 0.000 1.251 86 E HN 0.296 nan 8.360 nan 0.000 0.450 87 K N 1.012 121.488 120.400 0.127 0.000 2.202 87 K HA 0.411 4.730 4.320 -0.003 0.000 0.264 87 K C -1.162 175.573 176.600 0.224 0.000 1.010 87 K CA -0.412 55.960 56.287 0.142 0.000 0.940 87 K CB 0.659 33.218 32.500 0.097 0.000 0.983 87 K HN 0.453 nan 8.250 nan 0.000 0.475 88 F N 2.881 122.863 119.950 0.052 0.000 2.557 88 F HA 0.406 4.931 4.527 -0.003 0.000 0.316 88 F C -2.380 173.450 175.800 0.050 0.000 1.141 88 F CA -2.039 55.995 58.000 0.057 0.000 0.922 88 F CB 1.033 40.056 39.000 0.038 0.000 1.194 88 F HN 0.390 nan 8.300 nan 0.000 0.443 89 P HA 0.815 nan 4.420 nan 0.000 0.279 89 P C -1.749 175.519 177.300 -0.054 0.000 1.252 89 P CA -0.670 62.087 63.100 -0.572 0.000 0.811 89 P CB 1.643 32.952 31.700 -0.652 0.000 1.035 90 A N 1.199 124.085 122.820 0.111 0.000 2.577 90 A HA 0.607 4.925 4.320 -0.003 0.000 0.297 90 A C -3.045 174.559 177.584 0.033 0.000 1.060 90 A CA -1.264 50.815 52.037 0.071 0.000 0.697 90 A CB 0.564 19.612 19.000 0.080 0.000 1.281 90 A HN 0.361 nan 8.150 nan 0.000 0.402 91 P HA 0.337 nan 4.420 nan 0.000 0.267 91 P C -0.647 176.706 177.300 0.089 0.000 1.200 91 P CA 0.024 62.959 63.100 -0.276 0.000 0.772 91 P CB 0.890 32.451 31.700 -0.231 0.000 0.855 92 V N 2.881 122.921 119.914 0.209 0.000 2.888 92 V HA 0.338 4.457 4.120 -0.003 0.000 0.309 92 V C -1.244 175.032 176.094 0.303 0.000 1.114 92 V CA -0.683 61.768 62.300 0.252 0.000 0.940 92 V CB 1.912 33.885 31.823 0.249 0.000 1.021 92 V HN 0.615 nan 8.190 nan 0.000 0.426 93 H N 6.516 125.698 119.070 0.186 0.000 2.488 93 H HA 0.570 5.125 4.556 -0.002 0.000 0.322 93 H C -1.277 174.023 175.328 -0.046 0.000 1.078 93 H CA -0.365 55.768 56.048 0.141 0.000 1.260 93 H CB 1.476 31.440 29.762 0.336 0.000 1.425 93 H HN 0.602 nan 8.280 nan 0.000 0.471 94 I N 5.133 125.271 120.570 -0.720 0.000 2.433 94 I HA 0.198 4.367 4.170 -0.003 0.000 0.292 94 I C -0.442 175.262 176.117 -0.689 0.000 1.001 94 I CA -0.515 60.396 61.300 -0.650 0.000 1.119 94 I CB 1.558 39.090 38.000 -0.779 0.000 1.289 94 I HN 0.475 nan 8.210 nan 0.000 0.438 95 c N 5.506 123.960 118.600 -0.244 0.000 2.455 95 c HA 0.730 5.298 4.570 -0.003 0.000 0.320 95 c C -0.285 173.793 174.090 -0.021 0.000 1.226 95 c CA -0.696 55.572 56.329 -0.101 0.000 1.569 95 c CB 1.805 44.302 42.510 -0.022 0.000 2.200 95 c HN 0.559 nan 8.230 nan 0.000 0.491 96 V N 4.098 123.960 119.914 -0.087 0.000 2.638 96 V HA 0.848 4.966 4.120 -0.003 0.000 0.306 96 V C -0.320 175.674 176.094 -0.167 0.000 1.052 96 V CA 0.123 62.254 62.300 -0.282 0.000 0.885 96 V CB 2.189 33.629 31.823 -0.640 0.000 0.999 96 V HN 1.074 nan 8.190 nan 0.000 0.424 97 S N 5.520 121.078 115.700 -0.237 0.000 2.568 97 S HA 0.854 5.322 4.470 -0.003 0.000 0.293 97 S C -1.406 172.962 174.600 -0.388 0.000 1.089 97 S CA -0.664 57.325 58.200 -0.352 0.000 0.945 97 S CB 1.957 65.048 63.200 -0.182 0.000 1.077 97 S HN 1.172 nan 8.310 nan 0.000 0.485 98 W N 1.199 121.989 121.300 -0.850 0.000 3.256 98 W HA 0.628 5.287 4.660 -0.002 0.000 0.324 98 W C -1.643 174.674 176.519 -0.337 0.000 1.196 98 W CA -0.384 56.630 57.345 -0.552 0.000 1.206 98 W CB 1.509 30.645 29.460 -0.540 0.000 1.385 98 W HN 0.905 nan 8.180 nan 0.000 0.522 99 E N 3.218 122.740 120.200 -1.129 0.000 2.241 99 E HA 0.236 4.585 4.350 -0.003 0.000 0.263 99 E C 0.013 175.812 176.600 -1.335 0.000 0.882 99 E CA -0.132 55.712 56.400 -0.926 0.000 0.769 99 E CB 2.418 31.824 29.700 -0.490 0.000 1.185 99 E HN 0.393 nan 8.360 nan 0.000 0.415 100 S N 2.269 117.305 115.700 -1.106 0.000 2.368 100 S HA -0.151 4.317 4.470 -0.003 0.000 0.224 100 S C 1.803 176.253 174.600 -0.250 0.000 1.029 100 S CA 2.026 59.811 58.200 -0.691 0.000 0.988 100 S CB -0.066 63.055 63.200 -0.131 0.000 0.838 100 S HN 0.619 nan 8.310 nan 0.000 0.462 101 S N 1.050 116.630 115.700 -0.200 0.000 2.399 101 S HA -0.086 4.382 4.470 -0.003 0.000 0.231 101 S C 1.915 176.462 174.600 -0.088 0.000 1.022 101 S CA 1.542 59.690 58.200 -0.087 0.000 0.983 101 S CB -0.606 62.548 63.200 -0.077 0.000 0.803 101 S HN 0.711 nan 8.310 nan 0.000 0.480 102 S N -0.522 115.083 115.700 -0.159 0.000 2.506 102 S HA 0.531 5.000 4.470 -0.003 0.000 0.219 102 S C 1.714 176.261 174.600 -0.089 0.000 1.031 102 S CA 0.537 58.671 58.200 -0.110 0.000 0.911 102 S CB -0.212 62.916 63.200 -0.120 0.000 0.812 102 S HN 1.417 nan 8.310 nan 0.000 0.497 103 G N 1.552 110.246 108.800 -0.177 0.000 2.184 103 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.264 103 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.264 103 G C 0.045 174.952 174.900 0.011 0.000 0.975 103 G CA 0.189 45.284 45.100 -0.009 0.000 0.642 103 G HN 0.496 nan 8.290 nan 0.000 0.536 104 I N 1.828 122.318 120.570 -0.134 0.000 2.598 104 I HA 0.461 4.630 4.170 -0.003 0.000 0.284 104 I C 0.968 177.079 176.117 -0.011 0.000 1.140 104 I CA 0.121 61.390 61.300 -0.051 0.000 1.420 104 I CB 0.468 38.419 38.000 -0.081 0.000 1.387 104 I HN 0.438 nan 8.210 nan 0.000 0.553 105 A N 6.949 129.844 122.820 0.126 0.000 2.304 105 A HA 0.582 4.901 4.320 -0.003 0.000 0.323 105 A C -0.079 177.515 177.584 0.017 0.000 1.195 105 A CA -0.574 51.543 52.037 0.135 0.000 0.826 105 A CB 0.863 19.988 19.000 0.208 0.000 1.184 105 A HN 0.741 nan 8.150 nan 0.000 0.496 106 E N 1.817 121.980 120.200 -0.062 0.000 2.235 106 E HA 0.416 4.764 4.350 -0.003 0.000 0.252 106 E C -1.725 174.829 176.600 -0.076 0.000 0.886 106 E CA -0.206 56.170 56.400 -0.040 0.000 0.767 106 E CB 1.034 30.786 29.700 0.086 0.000 1.205 106 E HN 0.571 nan 8.360 nan 0.000 0.421 107 F N 2.336 122.245 119.950 -0.069 0.000 2.394 107 F HA 0.379 4.904 4.527 -0.003 0.000 0.340 107 F C -0.486 175.188 175.800 -0.211 0.000 1.105 107 F CA -0.147 57.812 58.000 -0.069 0.000 1.124 107 F CB 0.759 39.699 39.000 -0.100 0.000 1.145 107 F HN 0.375 nan 8.300 nan 0.000 0.505 108 W N 5.822 127.143 121.300 0.035 0.000 2.554 108 W HA 0.544 5.202 4.660 -0.003 0.000 0.324 108 W C -1.301 175.146 176.519 -0.121 0.000 1.018 108 W CA -0.610 56.702 57.345 -0.055 0.000 1.243 108 W CB 1.064 30.479 29.460 -0.074 0.000 1.345 108 W HN 0.025 nan 8.180 nan 0.000 0.441 109 I N 5.013 125.585 120.570 0.005 0.000 2.355 109 I HA 0.148 4.317 4.170 -0.003 0.000 0.288 109 I C 0.178 176.230 176.117 -0.110 0.000 0.999 109 I CA -1.058 60.179 61.300 -0.104 0.000 1.163 109 I CB 0.935 38.833 38.000 -0.169 0.000 1.316 109 I HN 0.548 nan 8.210 nan 0.000 0.454 110 N N 5.187 123.795 118.700 -0.152 0.000 2.727 110 N HA -0.211 4.528 4.740 -0.003 0.000 0.249 110 N C 1.127 176.020 175.510 -1.027 0.000 1.048 110 N CA 1.211 53.937 53.050 -0.540 0.000 0.714 110 N CB -1.107 37.279 38.487 -0.167 0.000 0.959 110 N HN 1.106 nan 8.380 nan 0.000 0.544 111 G N -2.260 106.141 108.800 -0.664 0.000 2.155 111 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.257 111 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.257 111 G C 0.130 175.084 174.900 0.090 0.000 0.983 111 G CA 0.810 45.733 45.100 -0.294 0.000 0.676 111 G HN 0.528 nan 8.290 nan 0.000 0.528 112 T N 3.385 117.956 114.554 0.029 0.000 2.758 112 T HA 0.565 4.913 4.350 -0.003 0.000 0.285 112 T C -2.307 172.293 174.700 -0.168 0.000 0.981 112 T CA -0.919 61.172 62.100 -0.015 0.000 0.965 112 T CB 2.602 71.430 68.868 -0.066 0.000 0.927 112 T HN 0.146 nan 8.240 nan 0.000 0.448 113 P HA 0.255 nan 4.420 nan 0.000 0.281 113 P C -0.339 176.638 177.300 -0.537 0.000 1.252 113 P CA -0.389 62.056 63.100 -1.090 0.000 0.778 113 P CB 0.770 31.600 31.700 -1.451 0.000 0.895 114 L N 2.754 123.719 121.223 -0.429 0.000 2.469 114 L HA 0.315 4.653 4.340 -0.003 0.000 0.253 114 L C 0.722 177.475 176.870 -0.195 0.000 1.143 114 L CA -1.371 53.341 54.840 -0.213 0.000 0.804 114 L CB 0.379 42.383 42.059 -0.091 0.000 1.214 114 L HN 0.110 nan 8.230 nan 0.000 0.476 115 V N 1.256 121.105 119.914 -0.109 0.000 2.540 115 V HA -0.044 4.074 4.120 -0.003 0.000 0.297 115 V C 0.582 176.645 176.094 -0.051 0.000 1.024 115 V CA -0.067 62.185 62.300 -0.080 0.000 1.105 115 V CB -0.125 31.669 31.823 -0.047 0.000 0.938 115 V HN 0.600 nan 8.190 nan 0.000 0.482 116 K N 4.627 124.990 120.400 -0.062 0.000 2.436 116 K HA 0.217 4.535 4.320 -0.003 0.000 0.275 116 K C 0.001 176.607 176.600 0.010 0.000 0.999 116 K CA -0.053 56.217 56.287 -0.029 0.000 0.980 116 K CB 0.400 32.876 32.500 -0.040 0.000 0.919 116 K HN 0.506 nan 8.250 nan 0.000 0.484 117 K N 0.484 120.912 120.400 0.047 0.000 2.378 117 K HA 0.577 4.896 4.320 -0.003 0.000 0.244 117 K C -0.309 176.343 176.600 0.087 0.000 1.039 117 K CA -0.959 55.365 56.287 0.063 0.000 0.863 117 K CB 2.129 34.679 32.500 0.083 0.000 1.326 117 K HN 0.771 nan 8.250 nan 0.000 0.460 118 G N 0.833 109.690 108.800 0.095 0.000 2.701 118 G HA2 0.700 4.659 3.960 -0.003 0.000 0.300 118 G HA3 0.700 4.659 3.960 -0.003 0.000 0.300 118 G C -1.237 173.761 174.900 0.165 0.000 1.410 118 G CA -0.694 44.484 45.100 0.130 0.000 1.014 118 G HN 0.499 nan 8.290 nan 0.000 0.509 119 L N -0.858 120.530 121.223 0.275 0.000 2.556 119 L HA 0.754 5.092 4.340 -0.003 0.000 0.257 119 L C 0.211 177.336 176.870 0.425 0.000 0.955 119 L CA -1.351 53.657 54.840 0.282 0.000 0.850 119 L CB 1.928 44.106 42.059 0.198 0.000 1.398 119 L HN 0.622 nan 8.230 nan 0.000 0.412 120 R N 0.935 121.636 120.500 0.336 0.000 3.333 120 R HA -0.187 4.151 4.340 -0.003 0.000 0.256 120 R C -0.111 176.489 176.300 0.500 0.000 1.010 120 R CA 0.984 57.282 56.100 0.329 0.000 0.680 120 R CB -1.183 29.202 30.300 0.142 0.000 1.102 120 R HN 0.929 nan 8.270 nan 0.000 0.440 121 Q N 0.359 120.354 119.800 0.325 0.000 2.274 121 Q HA 0.177 4.515 4.340 -0.003 0.000 0.280 121 Q C 1.230 177.370 176.000 0.234 0.000 1.047 121 Q CA 1.454 57.392 55.803 0.225 0.000 0.907 121 Q CB 0.407 29.221 28.738 0.126 0.000 1.171 121 Q HN 0.510 nan 8.270 nan 0.000 0.381 122 G N 3.086 112.026 108.800 0.233 0.000 2.143 122 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.249 122 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.249 122 G C -0.694 174.369 174.900 0.271 0.000 0.981 122 G CA 0.313 45.541 45.100 0.214 0.000 0.665 122 G HN 0.687 nan 8.290 nan 0.000 0.528 123 Y N 0.524 121.020 120.300 0.326 0.000 2.387 123 Y HA 0.722 5.270 4.550 -0.003 0.000 0.330 123 Y C -0.735 175.604 175.900 0.732 0.000 1.133 123 Y CA -1.984 56.321 58.100 0.341 0.000 1.152 123 Y CB 0.801 39.426 38.460 0.274 0.000 1.215 123 Y HN -0.004 nan 8.280 nan 0.000 0.466 124 F N 5.819 125.477 119.950 -0.487 0.000 2.402 124 F HA 0.308 4.834 4.527 -0.002 0.000 0.355 124 F C -0.077 175.363 175.800 -0.600 0.000 1.123 124 F CA -1.592 56.240 58.000 -0.280 0.000 1.021 124 F CB 0.786 39.688 39.000 -0.164 0.000 1.160 124 F HN 0.362 nan 8.300 nan 0.000 0.451 125 V N 3.055 122.984 119.914 0.026 0.000 2.673 125 V HA 0.158 4.277 4.120 -0.003 0.000 0.303 125 V C 0.551 176.700 176.094 0.092 0.000 1.046 125 V CA -0.228 62.100 62.300 0.046 0.000 1.126 125 V CB 0.633 32.454 31.823 -0.003 0.000 0.934 125 V HN 0.686 nan 8.190 nan 0.000 0.487 126 E N 3.554 123.843 120.200 0.148 0.000 2.390 126 E HA 0.510 4.859 4.350 -0.003 0.000 0.261 126 E C 0.378 177.119 176.600 0.235 0.000 1.076 126 E CA 0.530 57.023 56.400 0.156 0.000 0.905 126 E CB 1.668 31.445 29.700 0.128 0.000 0.984 126 E HN 1.081 nan 8.360 nan 0.000 0.427 127 A N 2.141 125.057 122.820 0.158 0.000 2.257 127 A HA 0.256 4.574 4.320 -0.003 0.000 0.290 127 A C -0.015 177.622 177.584 0.088 0.000 1.201 127 A CA -0.151 51.974 52.037 0.147 0.000 0.863 127 A CB 0.241 19.306 19.000 0.109 0.000 1.256 127 A HN 0.709 nan 8.150 nan 0.000 0.506 128 Q N -1.501 118.338 119.800 0.066 0.000 2.460 128 Q HA -0.108 4.230 4.340 -0.003 0.000 0.311 128 Q C -2.371 173.669 176.000 0.066 0.000 1.396 128 Q CA 0.874 56.712 55.803 0.057 0.000 0.838 128 Q CB -1.455 27.318 28.738 0.058 0.000 1.140 128 Q HN 0.646 nan 8.270 nan 0.000 0.415 129 P HA 0.178 nan 4.420 nan 0.000 0.279 129 P C -0.796 176.385 177.300 -0.199 0.000 1.252 129 P CA -0.226 62.697 63.100 -0.295 0.000 0.811 129 P CB 0.954 31.938 31.700 -1.193 0.000 1.035 130 K N 1.851 122.104 120.400 -0.246 0.000 2.293 130 K HA 0.488 4.807 4.320 -0.003 0.000 0.267 130 K C -0.277 176.142 176.600 -0.301 0.000 1.010 130 K CA -0.573 55.509 56.287 -0.341 0.000 0.875 130 K CB 0.790 32.958 32.500 -0.554 0.000 1.106 130 K HN 0.449 nan 8.250 nan 0.000 0.450 131 I N 3.827 124.234 120.570 -0.272 0.000 2.354 131 I HA 0.247 4.416 4.170 -0.003 0.000 0.292 131 I C -0.156 175.811 176.117 -0.249 0.000 0.989 131 I CA -1.083 60.024 61.300 -0.322 0.000 1.188 131 I CB 1.635 39.462 38.000 -0.288 0.000 1.342 131 I HN 0.258 nan 8.210 nan 0.000 0.457 132 V N 5.553 125.294 119.914 -0.289 0.000 2.789 132 V HA 0.631 4.749 4.120 -0.003 0.000 0.311 132 V C -1.224 174.718 176.094 -0.253 0.000 1.073 132 V CA -0.714 61.478 62.300 -0.180 0.000 0.921 132 V CB 2.036 33.811 31.823 -0.080 0.000 1.009 132 V HN 0.447 nan 8.190 nan 0.000 0.426 133 L N 4.287 125.403 121.223 -0.177 0.000 2.331 133 L HA 0.988 5.326 4.340 -0.003 0.000 0.275 133 L C 1.263 177.907 176.870 -0.378 0.000 1.022 133 L CA 1.198 55.892 54.840 -0.244 0.000 0.812 133 L CB 1.162 43.198 42.059 -0.039 0.000 1.257 133 L HN 1.269 nan 8.230 nan 0.000 0.435 134 G N 0.851 109.219 108.800 -0.719 0.000 2.299 134 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.237 134 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.237 134 G C 0.309 174.963 174.900 -0.409 0.000 1.027 134 G CA -0.168 44.427 45.100 -0.842 0.000 0.619 134 G HN 0.475 nan 8.290 nan 0.000 0.513 135 Q N -0.163 119.381 119.800 -0.427 0.000 2.456 135 Q HA 0.584 4.923 4.340 -0.003 0.000 0.283 135 Q C -1.193 174.656 176.000 -0.253 0.000 1.084 135 Q CA -0.771 54.747 55.803 -0.475 0.000 0.801 135 Q CB 1.876 29.843 28.738 -1.286 0.000 1.434 135 Q HN 0.305 nan 8.270 nan 0.000 0.419 136 E N 1.699 121.862 120.200 -0.061 0.000 2.156 136 E HA 0.200 4.549 4.350 -0.003 0.000 0.279 136 E C -0.989 175.717 176.600 0.177 0.000 0.965 136 E CA -0.306 56.133 56.400 0.065 0.000 0.789 136 E CB 1.023 30.800 29.700 0.128 0.000 1.098 136 E HN 0.424 nan 8.360 nan 0.000 0.397 137 Q N 2.597 122.482 119.800 0.140 0.000 2.288 137 Q HA 0.136 4.474 4.340 -0.003 0.000 0.254 137 Q C -0.286 175.736 176.000 0.036 0.000 0.932 137 Q CA -0.110 55.777 55.803 0.140 0.000 0.902 137 Q CB 0.991 29.775 28.738 0.077 0.000 1.203 137 Q HN 0.380 nan 8.270 nan 0.000 0.415 138 D N -0.131 120.266 120.400 -0.004 0.000 2.469 138 D HA 0.067 4.706 4.640 -0.003 0.000 0.213 138 D C 0.012 176.291 176.300 -0.035 0.000 1.135 138 D CA 0.388 54.370 54.000 -0.030 0.000 0.834 138 D CB 0.761 41.540 40.800 -0.034 0.000 1.009 138 D HN 0.474 nan 8.370 nan 0.000 0.507 139 S N -1.057 114.613 115.700 -0.050 0.000 2.806 139 S HA 0.307 4.775 4.470 -0.003 0.000 0.306 139 S C -0.698 173.923 174.600 0.034 0.000 1.167 139 S CA -0.744 57.444 58.200 -0.020 0.000 0.847 139 S CB 1.141 64.303 63.200 -0.063 0.000 1.216 139 S HN -0.046 nan 8.310 nan 0.000 0.532 140 Y N 1.604 121.854 120.300 -0.083 0.000 2.532 140 Y HA 0.455 5.003 4.550 -0.003 0.000 0.337 140 Y C 1.337 177.182 175.900 -0.091 0.000 1.274 140 Y CA 0.302 58.356 58.100 -0.076 0.000 1.817 140 Y CB -0.772 37.652 38.460 -0.060 0.000 1.769 140 Y HN 1.246 nan 8.280 nan 0.000 0.447 141 G N 1.593 110.250 108.800 -0.239 0.000 2.184 141 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.206 141 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.206 141 G C 0.337 175.053 174.900 -0.307 0.000 0.995 141 G CA -0.202 44.736 45.100 -0.271 0.000 0.651 141 G HN 1.192 nan 8.290 nan 0.000 0.511 142 G N -1.223 107.314 108.800 -0.438 0.000 2.827 142 G HA2 0.586 4.544 3.960 -0.003 0.000 0.202 142 G HA3 0.586 4.544 3.960 -0.003 0.000 0.202 142 G C -0.235 174.187 174.900 -0.797 0.000 1.185 142 G CA 0.448 44.957 45.100 -0.985 0.000 0.920 142 G HN 0.901 nan 8.290 nan 0.000 0.550 143 K N 0.152 120.161 120.400 -0.652 0.000 3.689 143 K HA -0.135 4.183 4.320 -0.003 0.000 0.276 143 K C -0.590 175.899 176.600 -0.185 0.000 0.932 143 K CA 0.523 56.613 56.287 -0.328 0.000 0.758 143 K CB -1.460 30.938 32.500 -0.170 0.000 1.500 143 K HN 0.243 nan 8.250 nan 0.000 0.448 144 F N 0.529 120.432 119.950 -0.078 0.000 2.403 144 F HA 0.284 4.809 4.527 -0.003 0.000 0.320 144 F C 1.255 177.036 175.800 -0.032 0.000 1.176 144 F CA -0.884 57.074 58.000 -0.070 0.000 1.206 144 F CB 0.452 39.395 39.000 -0.094 0.000 1.235 144 F HN 0.071 nan 8.300 nan 0.000 0.565 145 D N 0.436 120.960 120.400 0.206 0.000 2.620 145 D HA 0.197 4.836 4.640 -0.003 0.000 0.252 145 D C 0.885 177.242 176.300 0.095 0.000 1.207 145 D CA -0.509 53.562 54.000 0.118 0.000 0.884 145 D CB 1.306 42.163 40.800 0.096 0.000 1.262 145 D HN 0.552 nan 8.370 nan 0.000 0.552 146 R N 2.032 122.578 120.500 0.077 0.000 2.103 146 R HA -0.161 4.177 4.340 -0.003 0.000 0.242 146 R C 1.516 177.845 176.300 0.047 0.000 1.142 146 R CA 2.112 58.244 56.100 0.054 0.000 0.960 146 R CB -0.055 30.274 30.300 0.047 0.000 0.858 146 R HN 0.412 nan 8.270 nan 0.000 0.439 147 S N -0.694 115.040 115.700 0.057 0.000 2.603 147 S HA -0.064 4.404 4.470 -0.003 0.000 0.229 147 S C 1.202 175.856 174.600 0.089 0.000 0.972 147 S CA 0.646 58.883 58.200 0.061 0.000 0.935 147 S CB 0.220 63.455 63.200 0.058 0.000 0.769 147 S HN 0.519 nan 8.310 nan 0.000 0.536 148 Q N 1.190 121.053 119.800 0.105 0.000 2.164 148 Q HA 0.208 4.546 4.340 -0.003 0.000 0.226 148 Q C 0.077 176.148 176.000 0.118 0.000 0.813 148 Q CA -0.023 55.872 55.803 0.154 0.000 0.978 148 Q CB 1.015 29.885 28.738 0.220 0.000 1.149 148 Q HN 0.696 nan 8.270 nan 0.000 0.489 149 S N 0.382 116.111 115.700 0.048 0.000 2.563 149 S HA 0.093 4.562 4.470 -0.003 0.000 0.284 149 S C -0.315 174.267 174.600 -0.031 0.000 1.331 149 S CA -0.488 57.700 58.200 -0.021 0.000 1.047 149 S CB 0.402 63.575 63.200 -0.044 0.000 0.859 149 S HN 0.233 nan 8.310 nan 0.000 0.514 150 F N 3.087 122.875 119.950 -0.271 0.000 2.411 150 F HA 0.577 5.102 4.527 -0.003 0.000 0.350 150 F C -0.707 174.873 175.800 -0.367 0.000 1.114 150 F CA -0.853 56.906 58.000 -0.402 0.000 1.135 150 F CB 0.794 39.504 39.000 -0.483 0.000 1.120 150 F HN 0.455 nan 8.300 nan 0.000 0.495 151 V N 6.661 125.898 119.914 -1.128 0.000 2.409 151 V HA 0.905 5.024 4.120 -0.003 0.000 0.291 151 V C 0.215 175.622 176.094 -1.145 0.000 1.020 151 V CA 0.157 61.974 62.300 -0.804 0.000 0.848 151 V CB 0.516 32.073 31.823 -0.444 0.000 0.990 151 V HN 1.213 nan 8.190 nan 0.000 0.430 152 G N 4.916 113.315 108.800 -0.667 0.000 2.291 152 G HA2 0.119 4.077 3.960 -0.003 0.000 0.249 152 G HA3 0.119 4.077 3.960 -0.003 0.000 0.249 152 G C -1.317 173.699 174.900 0.193 0.000 1.340 152 G CA -0.715 44.145 45.100 -0.401 0.000 1.017 152 G HN 0.586 nan 8.290 nan 0.000 0.470 153 E N -0.481 119.952 120.200 0.388 0.000 2.234 153 E HA 0.666 5.015 4.350 -0.003 0.000 0.266 153 E C -0.961 176.076 176.600 0.728 0.000 0.877 153 E CA -0.594 56.168 56.400 0.603 0.000 0.758 153 E CB 2.688 32.748 29.700 0.600 0.000 1.170 153 E HN 0.453 nan 8.360 nan 0.000 0.415 154 I N 1.786 122.751 120.570 0.658 0.000 2.465 154 I HA 0.596 4.765 4.170 -0.003 0.000 0.291 154 I C 0.206 176.468 176.117 0.241 0.000 1.014 154 I CA -0.478 61.078 61.300 0.427 0.000 1.093 154 I CB 2.050 40.181 38.000 0.217 0.000 1.267 154 I HN 0.601 nan 8.210 nan 0.000 0.431 155 G N 2.141 110.932 108.800 -0.015 0.000 2.766 155 G HA2 0.425 4.383 3.960 -0.003 0.000 0.288 155 G HA3 0.425 4.383 3.960 -0.003 0.000 0.288 155 G C -1.068 173.233 174.900 -0.998 0.000 1.408 155 G CA -0.473 44.252 45.100 -0.624 0.000 0.852 155 G HN 0.565 nan 8.290 nan 0.000 0.487 156 D N -0.733 118.633 120.400 -1.724 0.000 2.686 156 D HA -0.142 4.496 4.640 -0.003 0.000 0.235 156 D C 0.099 176.072 176.300 -0.544 0.000 1.160 156 D CA 0.518 53.968 54.000 -0.916 0.000 0.645 156 D CB -0.498 40.233 40.800 -0.115 0.000 1.039 156 D HN 0.246 nan 8.370 nan 0.000 0.423 157 L N 0.989 121.664 121.223 -0.914 0.000 2.281 157 L HA 0.392 4.730 4.340 -0.003 0.000 0.285 157 L C -0.714 175.966 176.870 -0.317 0.000 1.074 157 L CA -0.193 54.502 54.840 -0.241 0.000 0.817 157 L CB 0.106 42.126 42.059 -0.065 0.000 1.168 157 L HN 0.019 nan 8.230 nan 0.000 0.434 158 Y N 5.037 125.350 120.300 0.023 0.000 2.524 158 Y HA 0.589 5.138 4.550 -0.002 0.000 0.347 158 Y C -0.016 175.668 175.900 -0.361 0.000 1.005 158 Y CA -0.673 57.266 58.100 -0.268 0.000 1.025 158 Y CB 2.205 40.338 38.460 -0.546 0.000 1.275 158 Y HN 0.545 nan 8.280 nan 0.000 0.460 159 M N 3.464 122.864 119.600 -0.333 0.000 2.213 159 M HA 0.388 4.867 4.480 -0.003 0.000 0.286 159 M C -2.016 174.189 176.300 -0.159 0.000 1.008 159 M CA -0.327 54.913 55.300 -0.100 0.000 0.937 159 M CB 1.740 34.371 32.600 0.051 0.000 1.600 159 M HN 0.683 nan 8.290 nan 0.000 0.450 160 W N 2.488 123.903 121.300 0.192 0.000 2.578 160 W HA 0.288 4.947 4.660 -0.002 0.000 0.353 160 W C 0.319 176.944 176.519 0.177 0.000 1.088 160 W CA -0.454 56.984 57.345 0.155 0.000 1.235 160 W CB 1.234 30.754 29.460 0.101 0.000 1.362 160 W HN 0.636 nan 8.180 nan 0.000 0.592 161 D N -0.061 120.554 120.400 0.359 0.000 2.434 161 D HA 0.034 4.672 4.640 -0.003 0.000 0.232 161 D C 0.038 176.459 176.300 0.203 0.000 1.166 161 D CA 0.046 54.205 54.000 0.265 0.000 0.830 161 D CB -0.134 40.775 40.800 0.181 0.000 0.960 161 D HN 0.178 nan 8.370 nan 0.000 0.497 162 S N -1.838 113.988 115.700 0.210 0.000 2.596 162 S HA 0.469 4.938 4.470 -0.003 0.000 0.270 162 S C -0.695 173.909 174.600 0.007 0.000 1.155 162 S CA -0.965 57.280 58.200 0.076 0.000 0.827 162 S CB 1.538 64.762 63.200 0.039 0.000 1.130 162 S HN -0.091 nan 8.310 nan 0.000 0.467 163 V N 2.548 122.416 119.914 -0.078 0.000 2.415 163 V HA 0.225 4.343 4.120 -0.003 0.000 0.267 163 V C -0.144 175.840 176.094 -0.183 0.000 1.042 163 V CA -0.373 61.844 62.300 -0.138 0.000 1.000 163 V CB 0.008 31.743 31.823 -0.147 0.000 1.015 163 V HN 0.726 nan 8.190 nan 0.000 0.478 164 L N 10.086 131.144 121.223 -0.275 0.000 2.416 164 L HA 0.333 4.672 4.340 -0.003 0.000 0.272 164 L C -1.552 175.123 176.870 -0.326 0.000 1.161 164 L CA -1.117 53.484 54.840 -0.398 0.000 0.845 164 L CB 0.407 42.080 42.059 -0.643 0.000 1.119 164 L HN 0.457 nan 8.230 nan 0.000 0.464 165 P HA 0.146 nan 4.420 nan 0.000 0.272 165 P C -2.304 174.793 177.300 -0.339 0.000 1.230 165 P CA -1.371 61.590 63.100 -0.233 0.000 0.788 165 P CB 0.080 31.673 31.700 -0.179 0.000 0.949 166 P HA -0.204 nan 4.420 nan 0.000 0.216 166 P C 1.489 178.550 177.300 -0.397 0.000 1.150 166 P CA 1.659 64.469 63.100 -0.483 0.000 0.843 166 P CB -0.130 31.489 31.700 -0.134 0.000 0.787 167 E N -0.577 119.476 120.200 -0.245 0.000 2.110 167 E HA -0.187 4.162 4.350 -0.003 0.000 0.193 167 E C 1.395 177.858 176.600 -0.229 0.000 0.988 167 E CA 1.227 57.512 56.400 -0.191 0.000 0.804 167 E CB -1.310 28.312 29.700 -0.131 0.000 0.745 167 E HN 0.278 nan 8.360 nan 0.000 0.458 168 N N 1.021 119.547 118.700 -0.290 0.000 2.216 168 N HA -0.040 4.699 4.740 -0.003 0.000 0.183 168 N C 1.889 177.162 175.510 -0.395 0.000 1.017 168 N CA 0.639 53.488 53.050 -0.335 0.000 0.861 168 N CB -0.163 38.078 38.487 -0.410 0.000 0.986 168 N HN 0.151 nan 8.380 nan 0.000 0.428 169 I N 0.996 121.265 120.570 -0.503 0.000 2.179 169 I HA -0.195 3.973 4.170 -0.003 0.000 0.242 169 I C 2.094 178.023 176.117 -0.313 0.000 1.088 169 I CA 0.934 61.908 61.300 -0.543 0.000 1.357 169 I CB -0.994 36.364 38.000 -1.069 0.000 1.051 169 I HN 0.147 nan 8.210 nan 0.000 0.409 170 L N -0.191 120.863 121.223 -0.281 0.000 2.083 170 L HA -0.195 4.144 4.340 -0.003 0.000 0.209 170 L C 2.680 179.505 176.870 -0.075 0.000 1.083 170 L CA 1.038 55.821 54.840 -0.095 0.000 0.752 170 L CB -0.500 41.516 42.059 -0.073 0.000 0.899 170 L HN 0.176 nan 8.230 nan 0.000 0.433 171 S N -0.208 115.413 115.700 -0.131 0.000 2.359 171 S HA -0.210 4.259 4.470 -0.003 0.000 0.224 171 S C 2.164 176.690 174.600 -0.124 0.000 1.035 171 S CA 1.349 59.475 58.200 -0.123 0.000 1.018 171 S CB -0.233 62.890 63.200 -0.128 0.000 0.876 171 S HN 0.514 nan 8.310 nan 0.000 0.448 172 A N 0.323 123.076 122.820 -0.111 0.000 1.902 172 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 172 A C 1.982 179.470 177.584 -0.160 0.000 1.181 172 A CA 1.793 53.806 52.037 -0.040 0.000 0.623 172 A CB -0.980 18.089 19.000 0.114 0.000 0.818 172 A HN 0.630 nan 8.150 nan 0.000 0.443 173 Y N 0.513 120.528 120.300 -0.475 0.000 2.224 173 Y HA -0.173 4.375 4.550 -0.003 0.000 0.289 173 Y C 2.229 177.885 175.900 -0.407 0.000 1.146 173 Y CA 2.166 59.762 58.100 -0.840 0.000 1.182 173 Y CB -0.502 37.647 38.460 -0.518 0.000 0.983 173 Y HN 0.439 nan 8.280 nan 0.000 0.524 174 Q N -0.592 118.964 119.800 -0.407 0.000 2.472 174 Q HA 0.131 4.470 4.340 -0.003 0.000 0.208 174 Q C 1.332 177.171 176.000 -0.268 0.000 0.958 174 Q CA 0.751 56.322 55.803 -0.387 0.000 0.932 174 Q CB 0.062 28.671 28.738 -0.216 0.000 1.007 174 Q HN 0.728 nan 8.270 nan 0.000 0.508 175 G N 0.702 109.375 108.800 -0.212 0.000 2.163 175 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.213 175 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.213 175 G C 0.293 175.146 174.900 -0.078 0.000 0.991 175 G CA 0.284 45.310 45.100 -0.123 0.000 0.653 175 G HN 0.329 nan 8.290 nan 0.000 0.518 176 T N 0.111 114.609 114.554 -0.092 0.000 3.427 176 T HA 0.622 4.970 4.350 -0.003 0.000 0.306 176 T C -2.210 172.439 174.700 -0.085 0.000 1.733 176 T CA -1.266 60.792 62.100 -0.071 0.000 1.599 176 T CB 2.428 71.258 68.868 -0.062 0.000 0.964 176 T HN 0.283 nan 8.240 nan 0.000 0.701 177 P HA 0.378 nan 4.420 nan 0.000 0.276 177 P C 0.015 177.289 177.300 -0.043 0.000 1.244 177 P CA -0.788 62.235 63.100 -0.127 0.000 0.801 177 P CB 1.072 32.537 31.700 -0.393 0.000 1.006 178 L N 3.697 124.972 121.223 0.086 0.000 2.461 178 L HA 0.196 4.534 4.340 -0.003 0.000 0.272 178 L C -1.722 175.324 176.870 0.294 0.000 1.197 178 L CA -1.233 53.714 54.840 0.179 0.000 0.836 178 L CB -0.579 41.581 42.059 0.169 0.000 1.105 178 L HN 0.343 nan 8.230 nan 0.000 0.477 179 P HA 0.080 nan 4.420 nan 0.000 0.262 179 P C -1.324 176.088 177.300 0.187 0.000 1.182 179 P CA -0.114 63.086 63.100 0.166 0.000 0.761 179 P CB 0.567 32.341 31.700 0.122 0.000 0.795 180 A N 3.464 126.274 122.820 -0.018 0.000 2.340 180 A HA 0.441 4.759 4.320 -0.003 0.000 0.331 180 A C 0.983 178.496 177.584 -0.118 0.000 1.140 180 A CA -0.631 51.178 52.037 -0.379 0.000 0.801 180 A CB 0.663 19.087 19.000 -0.960 0.000 1.234 180 A HN 0.582 nan 8.150 nan 0.000 0.469 181 N N 1.446 120.111 118.700 -0.058 0.000 2.282 181 N HA 0.054 4.792 4.740 -0.003 0.000 0.185 181 N C 0.749 176.290 175.510 0.051 0.000 1.099 181 N CA 0.733 53.805 53.050 0.037 0.000 0.878 181 N CB -0.191 38.349 38.487 0.089 0.000 0.993 181 N HN 0.579 nan 8.380 nan 0.000 0.481 182 I N -0.734 119.860 120.570 0.040 0.000 2.681 182 I HA 0.138 4.306 4.170 -0.003 0.000 0.247 182 I C -0.279 175.889 176.117 0.085 0.000 1.091 182 I CA 0.378 61.730 61.300 0.088 0.000 1.442 182 I CB 0.172 38.250 38.000 0.131 0.000 1.219 182 I HN -0.043 nan 8.210 nan 0.000 0.451 183 L N 0.877 122.126 121.223 0.042 0.000 2.410 183 L HA 0.478 4.816 4.340 -0.003 0.000 0.270 183 L C -1.110 175.752 176.870 -0.012 0.000 0.983 183 L CA -0.243 54.636 54.840 0.064 0.000 0.822 183 L CB 1.555 43.695 42.059 0.134 0.000 1.285 183 L HN 0.007 nan 8.230 nan 0.000 0.409 184 D N 2.001 122.415 120.400 0.024 0.000 2.686 184 D HA 0.058 4.697 4.640 -0.003 0.000 0.249 184 D C 0.351 176.625 176.300 -0.044 0.000 1.260 184 D CA -0.381 53.619 54.000 0.001 0.000 0.910 184 D CB 1.429 42.289 40.800 0.099 0.000 1.323 184 D HN 0.625 nan 8.370 nan 0.000 0.561 185 W N 3.216 124.146 121.300 -0.617 0.000 2.364 185 W HA -0.151 4.508 4.660 -0.003 0.000 0.281 185 W C 1.068 177.485 176.519 -0.171 0.000 1.219 185 W CA 0.806 57.874 57.345 -0.462 0.000 1.220 185 W CB 0.499 29.521 29.460 -0.730 0.000 1.127 185 W HN 0.574 nan 8.180 nan 0.000 0.556 186 Q N -0.770 119.061 119.800 0.051 0.000 2.403 186 Q HA 0.115 4.453 4.340 -0.003 0.000 0.203 186 Q C 0.340 176.346 176.000 0.010 0.000 0.932 186 Q CA 0.453 56.282 55.803 0.043 0.000 0.945 186 Q CB 0.382 29.214 28.738 0.156 0.000 1.045 186 Q HN 0.094 nan 8.270 nan 0.000 0.511 187 A N 0.797 123.628 122.820 0.019 0.000 3.464 187 A HA 0.316 4.635 4.320 -0.003 0.000 0.243 187 A C -1.373 176.303 177.584 0.154 0.000 1.100 187 A CA -0.517 51.565 52.037 0.076 0.000 0.957 187 A CB 0.171 19.206 19.000 0.058 0.000 1.340 187 A HN 0.169 nan 8.150 nan 0.000 0.645 188 L N 0.881 122.145 121.223 0.068 0.000 2.282 188 L HA 0.545 4.884 4.340 -0.003 0.000 0.288 188 L C -0.335 176.557 176.870 0.037 0.000 1.033 188 L CA -0.257 54.633 54.840 0.083 0.000 0.807 188 L CB 1.201 43.257 42.059 -0.006 0.000 1.209 188 L HN 0.451 nan 8.230 nan 0.000 0.423 189 N N 3.805 122.436 118.700 -0.114 0.000 2.439 189 N HA 0.337 5.076 4.740 -0.003 0.000 0.249 189 N C -1.491 173.970 175.510 -0.081 0.000 1.003 189 N CA -0.080 52.754 53.050 -0.360 0.000 0.942 189 N CB 0.365 38.486 38.487 -0.610 0.000 1.115 189 N HN 0.467 nan 8.380 nan 0.000 0.505 190 Y N -0.383 119.848 120.300 -0.115 0.000 2.581 190 Y HA 0.671 5.219 4.550 -0.003 0.000 0.345 190 Y C -0.884 174.968 175.900 -0.080 0.000 1.036 190 Y CA -1.171 56.897 58.100 -0.053 0.000 1.042 190 Y CB 1.277 39.779 38.460 0.069 0.000 1.289 190 Y HN 0.212 nan 8.280 nan 0.000 0.471 191 E N 2.642 122.893 120.200 0.086 0.000 2.220 191 E HA 0.425 4.773 4.350 -0.003 0.000 0.256 191 E C -1.319 175.271 176.600 -0.016 0.000 0.881 191 E CA -0.578 55.818 56.400 -0.007 0.000 0.766 191 E CB 2.226 31.890 29.700 -0.060 0.000 1.187 191 E HN 0.616 nan 8.360 nan 0.000 0.419 192 I N 3.635 124.217 120.570 0.019 0.000 2.416 192 I HA 0.165 4.333 4.170 -0.003 0.000 0.288 192 I C 0.058 176.080 176.117 -0.158 0.000 1.051 192 I CA -0.134 61.104 61.300 -0.103 0.000 1.375 192 I CB 0.284 38.271 38.000 -0.022 0.000 1.407 192 I HN 0.213 nan 8.210 nan 0.000 0.516 193 R N 5.194 125.513 120.500 -0.302 0.000 2.409 193 R HA 0.585 4.923 4.340 -0.003 0.000 0.313 193 R C 0.241 176.442 176.300 -0.165 0.000 0.953 193 R CA -0.246 55.673 56.100 -0.303 0.000 0.849 193 R CB 1.331 31.250 30.300 -0.635 0.000 1.171 193 R HN 0.919 nan 8.270 nan 0.000 0.458 194 G N 2.375 111.159 108.800 -0.026 0.000 2.525 194 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.248 194 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.248 194 G C -1.081 173.889 174.900 0.118 0.000 1.238 194 G CA -0.206 44.933 45.100 0.064 0.000 0.926 194 G HN 0.513 nan 8.290 nan 0.000 0.574 195 Y N 1.640 121.935 120.300 -0.008 0.000 2.636 195 Y HA 0.551 5.100 4.550 -0.002 0.000 0.341 195 Y C 0.279 176.149 175.900 -0.050 0.000 1.169 195 Y CA -0.956 57.134 58.100 -0.018 0.000 1.498 195 Y CB -0.043 38.420 38.460 0.005 0.000 1.362 195 Y HN 0.591 nan 8.280 nan 0.000 0.494 196 V N 7.194 127.037 119.914 -0.119 0.000 2.569 196 V HA 0.407 4.525 4.120 -0.003 0.000 0.301 196 V C -0.535 175.421 176.094 -0.229 0.000 1.044 196 V CA -0.963 61.123 62.300 -0.358 0.000 0.874 196 V CB 1.913 33.443 31.823 -0.487 0.000 1.002 196 V HN 0.311 nan 8.190 nan 0.000 0.424 197 I N 5.058 125.474 120.570 -0.256 0.000 2.441 197 I HA 0.510 4.678 4.170 -0.003 0.000 0.295 197 I C -0.108 175.985 176.117 -0.040 0.000 0.994 197 I CA -0.720 60.519 61.300 -0.102 0.000 1.144 197 I CB 2.060 40.002 38.000 -0.097 0.000 1.314 197 I HN 0.484 nan 8.210 nan 0.000 0.445 198 I N 6.353 126.922 120.570 -0.001 0.000 2.352 198 I HA 0.228 4.396 4.170 -0.003 0.000 0.290 198 I C 0.418 176.523 176.117 -0.020 0.000 1.036 198 I CA -0.125 61.156 61.300 -0.031 0.000 1.336 198 I CB 0.377 38.327 38.000 -0.084 0.000 1.407 198 I HN 0.347 nan 8.210 nan 0.000 0.497 199 K N 6.836 127.233 120.400 -0.005 0.000 2.400 199 K HA 0.566 4.884 4.320 -0.003 0.000 0.246 199 K C -2.640 173.968 176.600 0.013 0.000 0.995 199 K CA -1.986 54.311 56.287 0.016 0.000 0.840 199 K CB 1.987 34.516 32.500 0.048 0.000 1.293 199 K HN 0.077 nan 8.250 nan 0.000 0.445 200 P HA 0.036 nan 4.420 nan 0.000 0.269 200 P C -0.508 176.781 177.300 -0.019 0.000 1.209 200 P CA -0.511 62.584 63.100 -0.008 0.000 0.776 200 P CB 0.352 32.049 31.700 -0.005 0.000 0.876 201 L N 4.834 126.003 121.223 -0.090 0.000 2.369 201 L HA 0.123 4.462 4.340 -0.003 0.000 0.279 201 L C 0.730 177.454 176.870 -0.243 0.000 1.108 201 L CA 0.339 55.020 54.840 -0.265 0.000 0.852 201 L CB 0.151 41.980 42.059 -0.383 0.000 1.169 201 L HN 0.267 nan 8.230 nan 0.000 0.452 202 V N 3.008 122.808 119.914 -0.189 0.000 3.605 202 V HA 0.147 4.265 4.120 -0.003 0.000 0.284 202 V C 0.803 176.923 176.094 0.044 0.000 1.386 202 V CA 0.152 62.440 62.300 -0.020 0.000 1.053 202 V CB -0.253 31.634 31.823 0.107 0.000 0.857 202 V HN 0.916 nan 8.190 nan 0.000 0.436 203 W N -0.082 121.239 121.300 0.034 0.000 3.223 203 W HA 0.583 5.242 4.660 -0.003 0.000 0.389 203 W C 0.417 176.903 176.519 -0.055 0.000 1.118 203 W CA -0.560 56.764 57.345 -0.035 0.000 1.902 203 W CB -0.826 28.560 29.460 -0.123 0.000 1.094 203 W HN 0.112 nan 8.180 nan 0.000 0.666 204 V N 0.000 119.807 119.914 -0.179 0.000 2.409 204 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 204 V CA 0.000 62.200 62.300 -0.167 0.000 1.235 204 V CB 0.000 31.689 31.823 -0.223 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556