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 1f5l_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.078 176.117 -0.065 0.000 1.063 16 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 16 I CB 0.000 37.928 38.000 -0.120 0.000 1.214 17 I N 4.548 125.099 120.570 -0.031 0.000 2.441 17 I HA 0.527 4.693 4.170 -0.006 0.000 0.287 17 I C 1.315 177.399 176.117 -0.054 0.000 1.049 17 I CA 0.882 62.166 61.300 -0.026 0.000 1.381 17 I CB 0.462 38.468 38.000 0.010 0.000 1.409 17 I HN 0.889 nan 8.210 nan 0.000 0.523 18 G N 4.713 113.468 108.800 -0.075 0.000 2.569 18 G HA2 0.121 4.077 3.960 -0.006 0.000 0.259 18 G HA3 0.121 4.077 3.960 -0.006 0.000 0.259 18 G C 0.369 175.183 174.900 -0.142 0.000 1.263 18 G CA 0.165 45.211 45.100 -0.090 0.000 0.928 18 G HN 1.702 nan 8.290 nan 0.000 0.572 19 G N -1.373 107.353 108.800 -0.122 0.000 2.598 19 G HA2 0.229 4.185 3.960 -0.006 0.000 0.244 19 G HA3 0.229 4.185 3.960 -0.006 0.000 0.244 19 G C -0.225 174.560 174.900 -0.192 0.000 1.302 19 G CA 1.213 46.228 45.100 -0.142 0.000 0.903 19 G HN 1.706 nan 8.290 nan 0.000 0.575 20 E N -1.387 118.687 120.200 -0.210 0.000 2.393 20 E HA 0.587 4.933 4.350 -0.006 0.000 0.273 20 E C -0.906 175.540 176.600 -0.256 0.000 0.918 20 E CA -0.847 55.423 56.400 -0.215 0.000 0.773 20 E CB 1.673 31.320 29.700 -0.088 0.000 1.275 20 E HN 0.346 nan 8.360 nan 0.000 0.451 21 F N 0.827 120.735 119.950 -0.070 0.000 2.429 21 F HA 0.304 4.830 4.527 -0.002 0.000 0.348 21 F C 1.009 176.750 175.800 -0.098 0.000 1.109 21 F CA 0.581 58.529 58.000 -0.088 0.000 1.232 21 F CB 1.447 40.410 39.000 -0.061 0.000 1.157 21 F HN 0.257 nan 8.300 nan 0.000 0.564 22 T N 0.533 115.127 114.554 0.067 0.000 2.696 22 T HA 0.616 4.963 4.350 -0.006 0.000 0.291 22 T C -0.718 173.950 174.700 -0.053 0.000 1.095 22 T CA -0.520 61.564 62.100 -0.028 0.000 1.026 22 T CB 1.437 70.244 68.868 -0.103 0.000 1.390 22 T HN 0.700 nan 8.240 nan 0.000 0.513 23 T N 0.032 114.540 114.554 -0.077 0.000 2.930 23 T HA 0.518 4.864 4.350 -0.006 0.000 0.290 23 T C 1.087 175.720 174.700 -0.112 0.000 1.052 23 T CA -0.693 61.363 62.100 -0.073 0.000 1.017 23 T CB 1.228 70.070 68.868 -0.044 0.000 1.137 23 T HN 0.388 nan 8.240 nan 0.000 0.511 24 I N 0.925 121.447 120.570 -0.081 0.000 2.567 24 I HA -0.050 4.117 4.170 -0.006 0.000 0.257 24 I C 1.992 178.035 176.117 -0.123 0.000 1.184 24 I CA 1.410 62.657 61.300 -0.088 0.000 1.451 24 I CB -0.725 37.282 38.000 0.012 0.000 1.089 24 I HN 0.796 nan 8.210 nan 0.000 0.441 25 E N 0.341 120.488 120.200 -0.089 0.000 2.204 25 E HA -0.159 4.187 4.350 -0.006 0.000 0.195 25 E C 1.625 178.144 176.600 -0.134 0.000 0.990 25 E CA 1.129 57.477 56.400 -0.085 0.000 0.821 25 E CB -0.297 29.375 29.700 -0.047 0.000 0.750 25 E HN 0.535 nan 8.360 nan 0.000 0.477 26 N N 0.225 118.829 118.700 -0.161 0.000 2.422 26 N HA -0.020 4.716 4.740 -0.006 0.000 0.181 26 N C 0.053 175.354 175.510 -0.349 0.000 1.080 26 N CA 0.493 53.435 53.050 -0.180 0.000 0.893 26 N CB 0.562 38.977 38.487 -0.121 0.000 0.973 26 N HN 0.133 nan 8.380 nan 0.000 0.456 27 Q N 0.089 119.594 119.800 -0.491 0.000 2.903 27 Q HA 0.214 4.550 4.340 -0.006 0.000 0.342 27 Q C -2.007 173.450 176.000 -0.905 0.000 0.808 27 Q CA -1.150 54.111 55.803 -0.903 0.000 1.004 27 Q CB 1.441 29.862 28.738 -0.528 0.000 1.470 27 Q HN 0.175 nan 8.270 nan 0.000 0.387 28 P HA -0.157 nan 4.420 nan 0.000 0.220 28 P C 0.663 177.879 177.300 -0.141 0.000 1.144 28 P CA 1.280 64.184 63.100 -0.327 0.000 0.800 28 P CB -0.158 31.449 31.700 -0.155 0.000 0.772 29 W N -1.944 119.431 121.300 0.126 0.000 3.139 29 W HA 0.318 4.976 4.660 -0.004 0.000 0.260 29 W C 0.556 177.158 176.519 0.139 0.000 1.312 29 W CA -1.072 56.340 57.345 0.111 0.000 1.606 29 W CB -1.639 27.873 29.460 0.086 0.000 1.118 29 W HN -0.260 nan 8.180 nan 0.000 0.675 30 F N 2.982 122.887 119.950 -0.074 0.000 2.504 30 F HA 0.466 4.989 4.527 -0.007 0.000 0.369 30 F C 0.332 176.213 175.800 0.134 0.000 1.082 30 F CA -0.802 57.235 58.000 0.061 0.000 1.216 30 F CB 0.511 39.472 39.000 -0.065 0.000 1.108 30 F HN -0.019 nan 8.300 nan 0.000 0.554 31 A N 5.513 127.949 122.820 -0.640 0.000 2.318 31 A HA 0.785 5.102 4.320 -0.006 0.000 0.324 31 A C -0.893 176.378 177.584 -0.522 0.000 1.170 31 A CA -0.419 51.407 52.037 -0.351 0.000 0.810 31 A CB 0.667 19.578 19.000 -0.149 0.000 1.198 31 A HN 1.074 nan 8.150 nan 0.000 0.484 32 A N 3.156 126.000 122.820 0.039 0.000 2.252 32 A HA 0.656 4.973 4.320 -0.006 0.000 0.309 32 A C -0.362 177.372 177.584 0.251 0.000 1.285 32 A CA -0.281 51.958 52.037 0.337 0.000 0.900 32 A CB -0.178 19.229 19.000 0.679 0.000 1.157 32 A HN 0.732 nan 8.150 nan 0.000 0.536 33 I N 2.980 123.529 120.570 -0.035 0.000 2.339 33 I HA 0.377 4.543 4.170 -0.006 0.000 0.290 33 I C -0.922 175.112 176.117 -0.139 0.000 0.994 33 I CA -0.326 60.981 61.300 0.013 0.000 1.191 33 I CB 0.894 38.901 38.000 0.012 0.000 1.343 33 I HN 0.649 nan 8.210 nan 0.000 0.458 34 Y N 4.627 125.058 120.300 0.218 0.000 2.549 34 Y HA 0.633 5.180 4.550 -0.005 0.000 0.339 34 Y C 0.068 176.104 175.900 0.226 0.000 1.053 34 Y CA -0.920 57.308 58.100 0.213 0.000 1.105 34 Y CB 1.779 40.394 38.460 0.259 0.000 1.258 34 Y HN 0.437 nan 8.280 nan 0.000 0.478 35 R N 1.520 122.199 120.500 0.298 0.000 2.494 35 R HA 0.496 4.832 4.340 -0.006 0.000 0.305 35 R C -1.007 175.314 176.300 0.036 0.000 0.959 35 R CA -0.815 55.313 56.100 0.046 0.000 0.864 35 R CB 1.042 31.323 30.300 -0.032 0.000 1.159 35 R HN 0.755 nan 8.270 nan 0.000 0.446 36 R N 1.769 122.240 120.500 -0.049 0.000 2.390 36 R HA 0.102 4.438 4.340 -0.006 0.000 0.291 36 R C -0.245 176.034 176.300 -0.034 0.000 1.070 36 R CA 0.117 56.203 56.100 -0.022 0.000 1.014 36 R CB 1.161 31.439 30.300 -0.037 0.000 1.007 36 R HN 0.954 nan 8.270 nan 0.000 0.466 37 S N 0.315 116.024 115.700 0.015 0.000 4.657 37 S HA -0.155 4.311 4.470 -0.006 0.000 0.552 37 S C 0.058 174.684 174.600 0.043 0.000 0.907 37 S CA -0.325 57.891 58.200 0.027 0.000 1.210 37 S CB -0.586 62.632 63.200 0.029 0.000 2.295 37 S HN 0.341 nan 8.310 nan 0.000 0.323 38 V N 5.088 125.036 119.914 0.056 0.000 2.481 38 V HA 0.784 4.901 4.120 -0.006 0.000 0.286 38 V C 0.863 177.067 176.094 0.183 0.000 1.042 38 V CA 0.076 62.438 62.300 0.102 0.000 0.928 38 V CB 1.709 33.568 31.823 0.060 0.000 0.986 38 V HN 1.216 nan 8.190 nan 0.000 0.462 39 T N 1.580 116.286 114.554 0.252 0.000 2.893 39 T HA 0.559 4.905 4.350 -0.006 0.000 0.291 39 T C -0.843 174.100 174.700 0.406 0.000 1.028 39 T CA -0.650 61.630 62.100 0.299 0.000 0.995 39 T CB 1.338 70.317 68.868 0.185 0.000 1.051 39 T HN 0.405 nan 8.240 nan 0.000 0.470 40 Y N 2.210 122.647 120.300 0.228 0.000 2.425 40 Y HA 0.426 4.973 4.550 -0.006 0.000 0.331 40 Y C 0.606 176.548 175.900 0.070 0.000 1.157 40 Y CA -0.055 58.023 58.100 -0.036 0.000 1.372 40 Y CB 0.640 39.059 38.460 -0.068 0.000 1.253 40 Y HN 0.539 nan 8.280 nan 0.000 0.536 41 V N 3.120 122.683 119.914 -0.586 0.000 2.870 41 V HA 0.119 4.235 4.120 -0.006 0.000 0.232 41 V C 0.102 175.840 176.094 -0.593 0.000 1.161 41 V CA 0.534 62.612 62.300 -0.370 0.000 1.204 41 V CB 0.442 32.172 31.823 -0.155 0.000 1.003 41 V HN 0.834 nan 8.190 nan 0.000 0.499 42 c N -1.557 116.520 118.600 -0.872 0.000 3.320 42 c HA 0.705 5.272 4.570 -0.006 0.000 0.335 42 c C 0.548 174.394 174.090 -0.407 0.000 1.430 42 c CA -0.608 55.382 56.329 -0.565 0.000 1.271 42 c CB 0.930 43.160 42.510 -0.466 0.000 1.609 42 c HN 0.568 nan 8.230 nan 0.000 0.457 43 G N -0.411 108.359 108.800 -0.050 0.000 2.535 43 G HA2 0.746 4.703 3.960 -0.006 0.000 0.303 43 G HA3 0.746 4.703 3.960 -0.006 0.000 0.303 43 G C -0.242 174.579 174.900 -0.133 0.000 1.237 43 G CA 0.300 45.410 45.100 0.018 0.000 0.986 43 G HN 1.468 nan 8.290 nan 0.000 0.494 44 G N -1.928 106.709 108.800 -0.273 0.000 2.559 44 G HA2 0.540 4.496 3.960 -0.006 0.000 0.291 44 G HA3 0.540 4.496 3.960 -0.006 0.000 0.291 44 G C -1.384 173.458 174.900 -0.096 0.000 1.424 44 G CA -0.293 44.733 45.100 -0.124 0.000 0.786 44 G HN 0.902 nan 8.290 nan 0.000 0.485 45 S N -0.793 114.923 115.700 0.025 0.000 2.547 45 S HA 0.502 4.968 4.470 -0.006 0.000 0.281 45 S C -1.021 173.642 174.600 0.104 0.000 1.118 45 S CA -0.514 57.761 58.200 0.124 0.000 0.947 45 S CB 1.803 65.091 63.200 0.146 0.000 1.053 45 S HN 0.769 nan 8.310 nan 0.000 0.482 46 L N 4.835 126.145 121.223 0.146 0.000 2.342 46 L HA 0.425 4.761 4.340 -0.006 0.000 0.285 46 L C 0.724 177.663 176.870 0.116 0.000 1.095 46 L CA 0.100 55.005 54.840 0.108 0.000 0.843 46 L CB -0.139 41.984 42.059 0.108 0.000 1.201 46 L HN 0.817 nan 8.230 nan 0.000 0.445 47 I N 1.034 121.666 120.570 0.102 0.000 3.427 47 I HA 0.289 4.455 4.170 -0.006 0.000 0.288 47 I C 0.453 176.621 176.117 0.085 0.000 1.249 47 I CA 0.285 61.631 61.300 0.076 0.000 1.421 47 I CB -0.103 37.929 38.000 0.053 0.000 1.086 47 I HN 0.611 nan 8.210 nan 0.000 0.448 48 S N -0.896 114.878 115.700 0.124 0.000 2.587 48 S HA 0.492 4.958 4.470 -0.006 0.000 0.269 48 S C -2.506 172.152 174.600 0.097 0.000 1.154 48 S CA -0.916 57.361 58.200 0.128 0.000 0.824 48 S CB 1.446 64.760 63.200 0.191 0.000 1.118 48 S HN -0.239 nan 8.310 nan 0.000 0.462 49 P HA 0.004 nan 4.420 nan 0.000 0.216 49 P C 0.752 177.998 177.300 -0.090 0.000 1.150 49 P CA 1.311 64.412 63.100 0.002 0.000 0.843 49 P CB -0.123 31.592 31.700 0.025 0.000 0.787 50 c N -4.782 113.771 118.600 -0.078 0.000 2.906 50 c HA 0.240 4.806 4.570 -0.006 0.000 0.274 50 c C 0.287 174.056 174.090 -0.536 0.000 1.257 50 c CA -0.611 55.525 56.329 -0.322 0.000 1.695 50 c CB -1.576 40.711 42.510 -0.372 0.000 1.958 50 c HN 0.202 nan 8.230 nan 0.000 0.619 51 W N -0.087 121.149 121.300 -0.105 0.000 2.739 51 W HA 0.620 5.277 4.660 -0.006 0.000 0.331 51 W C -0.818 175.649 176.519 -0.088 0.000 1.049 51 W CA -0.538 56.752 57.345 -0.093 0.000 1.234 51 W CB 1.027 30.450 29.460 -0.061 0.000 1.404 51 W HN -0.351 nan 8.180 nan 0.000 0.477 52 V N 5.269 125.273 119.914 0.151 0.000 2.495 52 V HA 0.457 4.574 4.120 -0.006 0.000 0.298 52 V C -0.395 175.769 176.094 0.116 0.000 1.031 52 V CA -1.122 61.221 62.300 0.072 0.000 0.871 52 V CB 1.756 33.563 31.823 -0.027 0.000 0.988 52 V HN 0.522 nan 8.190 nan 0.000 0.432 53 I N 3.539 124.167 120.570 0.097 0.000 2.412 53 I HA 0.684 4.850 4.170 -0.006 0.000 0.296 53 I C 0.180 176.338 176.117 0.068 0.000 0.987 53 I CA 0.561 61.921 61.300 0.100 0.000 1.180 53 I CB 1.824 39.881 38.000 0.095 0.000 1.340 53 I HN 0.783 nan 8.210 nan 0.000 0.455 54 S N 4.620 120.365 115.700 0.075 0.000 3.121 54 S HA 0.844 5.310 4.470 -0.006 0.000 0.324 54 S C -1.313 173.297 174.600 0.017 0.000 1.192 54 S CA -0.237 57.998 58.200 0.059 0.000 0.937 54 S CB 1.352 64.638 63.200 0.145 0.000 1.336 54 S HN 0.743 nan 8.310 nan 0.000 0.664 55 A N 0.742 123.532 122.820 -0.051 0.000 2.330 55 A HA 0.611 4.927 4.320 -0.006 0.000 0.327 55 A C 0.781 178.269 177.584 -0.159 0.000 1.155 55 A CA -0.227 51.722 52.037 -0.146 0.000 0.803 55 A CB 0.806 19.653 19.000 -0.255 0.000 1.208 55 A HN 0.708 nan 8.150 nan 0.000 0.477 56 T N 0.996 115.471 114.554 -0.133 0.000 2.788 56 T HA -0.163 4.183 4.350 -0.006 0.000 0.268 56 T C 1.718 176.190 174.700 -0.380 0.000 1.044 56 T CA 2.057 64.048 62.100 -0.182 0.000 1.139 56 T CB -0.503 68.183 68.868 -0.305 0.000 0.867 56 T HN 0.888 nan 8.240 nan 0.000 0.454 57 H N -0.413 118.405 119.070 -0.420 0.000 2.518 57 H HA -0.033 4.519 4.556 -0.006 0.000 0.289 57 H C 1.912 177.079 175.328 -0.268 0.000 1.051 57 H CA 1.076 56.953 56.048 -0.286 0.000 1.280 57 H CB -0.881 28.954 29.762 0.121 0.000 1.380 57 H HN 0.382 nan 8.280 nan 0.000 0.566 58 c N 0.538 118.649 118.600 -0.814 0.000 2.446 58 c HA 0.093 4.659 4.570 -0.006 0.000 0.279 58 c C 0.809 174.355 174.090 -0.906 0.000 1.366 58 c CA 0.108 55.830 56.329 -1.013 0.000 1.763 58 c CB -1.022 40.523 42.510 -1.609 0.000 1.929 58 c HN 0.359 nan 8.230 nan 0.000 0.509 59 F N 0.155 119.997 119.950 -0.180 0.000 2.631 59 F HA 0.565 5.088 4.527 -0.007 0.000 0.350 59 F C -1.741 174.041 175.800 -0.030 0.000 1.080 59 F CA -1.736 56.204 58.000 -0.100 0.000 1.026 59 F CB -0.340 38.510 39.000 -0.251 0.000 1.347 59 F HN -0.227 nan 8.300 nan 0.000 0.501 60 P HA 0.272 nan 4.420 nan 0.000 0.372 60 P C -0.703 176.700 177.300 0.172 0.000 1.372 60 P CA -0.279 62.927 63.100 0.178 0.000 1.527 60 P CB 0.896 32.664 31.700 0.113 0.000 1.689 61 K N 0.557 121.072 120.400 0.192 0.000 2.273 61 K HA 0.106 4.422 4.320 -0.006 0.000 0.240 61 K C 1.010 177.729 176.600 0.198 0.000 1.056 61 K CA -0.368 55.997 56.287 0.129 0.000 0.910 61 K CB 0.405 32.936 32.500 0.051 0.000 1.196 61 K HN -0.048 nan 8.250 nan 0.000 0.509 62 E N 0.070 120.305 120.200 0.059 0.000 4.282 62 E HA -0.403 3.943 4.350 -0.006 0.000 0.207 62 E C 0.265 176.851 176.600 -0.023 0.000 0.798 62 E CA 2.087 58.497 56.400 0.016 0.000 1.138 62 E CB -0.364 29.337 29.700 0.001 0.000 1.605 62 E HN 0.552 nan 8.360 nan 0.000 0.382 63 D N -1.048 119.292 120.400 -0.101 0.000 2.349 63 D HA 0.027 4.663 4.640 -0.006 0.000 0.224 63 D C -0.213 175.857 176.300 -0.384 0.000 1.029 63 D CA 0.619 54.464 54.000 -0.258 0.000 0.879 63 D CB -0.074 40.504 40.800 -0.370 0.000 0.906 63 D HN 0.284 nan 8.370 nan 0.000 0.528 64 Y N -0.083 120.246 120.300 0.049 0.000 2.420 64 Y HA 0.487 5.034 4.550 -0.006 0.000 0.334 64 Y C 0.496 176.434 175.900 0.063 0.000 1.094 64 Y CA -0.777 57.368 58.100 0.076 0.000 1.126 64 Y CB 1.741 40.234 38.460 0.056 0.000 1.217 64 Y HN -0.330 nan 8.280 nan 0.000 0.462 65 I N 2.944 123.682 120.570 0.280 0.000 2.466 65 I HA 0.392 4.559 4.170 -0.006 0.000 0.289 65 I C -1.258 175.014 176.117 0.258 0.000 1.026 65 I CA -0.936 60.469 61.300 0.174 0.000 1.078 65 I CB 1.796 39.864 38.000 0.114 0.000 1.249 65 I HN 0.224 nan 8.210 nan 0.000 0.429 66 V N 6.514 126.524 119.914 0.160 0.000 2.459 66 V HA 0.385 4.501 4.120 -0.006 0.000 0.295 66 V C -0.997 175.222 176.094 0.209 0.000 1.029 66 V CA -0.602 61.825 62.300 0.212 0.000 0.874 66 V CB 1.583 33.475 31.823 0.116 0.000 0.985 66 V HN 0.411 nan 8.190 nan 0.000 0.438 67 Y N 4.662 125.170 120.300 0.346 0.000 2.377 67 Y HA 0.701 5.248 4.550 -0.005 0.000 0.339 67 Y C -0.071 176.010 175.900 0.301 0.000 1.011 67 Y CA -0.547 57.756 58.100 0.338 0.000 1.093 67 Y CB 1.843 40.522 38.460 0.365 0.000 1.201 67 Y HN 0.430 nan 8.280 nan 0.000 0.455 68 L N 1.655 123.172 121.223 0.490 0.000 2.354 68 L HA 0.610 4.946 4.340 -0.006 0.000 0.269 68 L C 0.633 177.698 176.870 0.324 0.000 1.005 68 L CA -0.804 54.249 54.840 0.354 0.000 0.819 68 L CB 2.157 44.408 42.059 0.321 0.000 1.311 68 L HN 0.870 nan 8.230 nan 0.000 0.423 69 G N 1.512 110.460 108.800 0.246 0.000 2.160 69 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.251 69 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.251 69 G C 0.071 175.084 174.900 0.189 0.000 1.008 69 G CA 0.174 45.385 45.100 0.185 0.000 0.724 69 G HN 0.604 nan 8.290 nan 0.000 0.514 70 R N -0.108 120.545 120.500 0.256 0.000 2.338 70 R HA 0.628 4.964 4.340 -0.006 0.000 0.317 70 R C 1.090 177.559 176.300 0.280 0.000 0.968 70 R CA -0.016 56.226 56.100 0.236 0.000 0.849 70 R CB 0.834 31.283 30.300 0.249 0.000 1.128 70 R HN 0.065 nan 8.270 nan 0.000 0.448 71 S N 2.960 118.777 115.700 0.195 0.000 2.492 71 S HA 0.212 4.679 4.470 -0.006 0.000 0.218 71 S C 0.177 174.963 174.600 0.311 0.000 1.016 71 S CA 0.115 58.419 58.200 0.174 0.000 0.916 71 S CB 0.326 63.564 63.200 0.063 0.000 0.791 71 S HN 0.540 nan 8.310 nan 0.000 0.513 72 R N 0.508 121.162 120.500 0.257 0.000 2.711 72 R HA 0.418 4.754 4.340 -0.006 0.000 0.284 72 R C 0.553 176.804 176.300 -0.081 0.000 0.968 72 R CA -0.547 55.655 56.100 0.170 0.000 0.924 72 R CB 1.187 31.509 30.300 0.037 0.000 1.162 72 R HN 0.065 nan 8.270 nan 0.000 0.465 73 L N 1.391 122.411 121.223 -0.337 0.000 1.994 73 L HA -0.134 4.202 4.340 -0.006 0.000 0.208 73 L C 0.581 177.331 176.870 -0.200 0.000 1.071 73 L CA 1.667 56.151 54.840 -0.594 0.000 0.745 73 L CB 0.031 41.766 42.059 -0.541 0.000 0.892 73 L HN 0.654 nan 8.230 nan 0.000 0.431 74 N N -0.508 118.112 118.700 -0.133 0.000 2.234 74 N HA 0.075 4.811 4.740 -0.006 0.000 0.227 74 N C -0.374 175.071 175.510 -0.109 0.000 1.151 74 N CA 0.185 53.176 53.050 -0.098 0.000 0.865 74 N CB 0.944 39.400 38.487 -0.052 0.000 1.066 74 N HN 0.240 nan 8.380 nan 0.000 0.515 75 S N -0.458 115.171 115.700 -0.120 0.000 2.595 75 S HA 0.444 4.911 4.470 -0.006 0.000 0.281 75 S C -0.607 173.918 174.600 -0.124 0.000 1.117 75 S CA -0.984 57.155 58.200 -0.101 0.000 0.873 75 S CB 1.993 65.154 63.200 -0.065 0.000 1.108 75 S HN -0.051 nan 8.310 nan 0.000 0.477 76 N N 0.951 119.591 118.700 -0.099 0.000 2.530 76 N HA 0.374 5.110 4.740 -0.006 0.000 0.277 76 N C -0.800 174.685 175.510 -0.042 0.000 1.168 76 N CA 0.008 53.005 53.050 -0.089 0.000 0.979 76 N CB 1.257 39.712 38.487 -0.053 0.000 1.141 76 N HN 0.628 nan 8.380 nan 0.000 0.459 77 T N 0.935 115.478 114.554 -0.018 0.000 2.829 77 T HA 0.125 4.471 4.350 -0.006 0.000 0.280 77 T C 0.102 174.818 174.700 0.026 0.000 0.999 77 T CA -0.581 61.526 62.100 0.012 0.000 0.983 77 T CB 1.867 70.758 68.868 0.039 0.000 0.968 77 T HN 0.361 nan 8.240 nan 0.000 0.446 78 Q N 1.200 121.012 119.800 0.021 0.000 2.274 78 Q HA 0.339 4.676 4.340 -0.006 0.000 0.280 78 Q C 1.177 177.199 176.000 0.037 0.000 1.047 78 Q CA 1.286 57.103 55.803 0.024 0.000 0.907 78 Q CB -0.144 28.602 28.738 0.015 0.000 1.171 78 Q HN 1.093 nan 8.270 nan 0.000 0.381 79 G N 2.767 111.592 108.800 0.042 0.000 2.175 79 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.244 79 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.244 79 G C -0.133 174.816 174.900 0.082 0.000 0.982 79 G CA 0.317 45.449 45.100 0.053 0.000 0.641 79 G HN 0.779 nan 8.290 nan 0.000 0.527 80 E N 0.081 120.341 120.200 0.100 0.000 2.408 80 E HA 0.602 4.949 4.350 -0.006 0.000 0.259 80 E C 0.209 176.900 176.600 0.153 0.000 1.110 80 E CA -0.295 56.203 56.400 0.164 0.000 0.929 80 E CB 0.645 30.459 29.700 0.190 0.000 0.971 80 E HN 0.334 nan 8.360 nan 0.000 0.438 81 M N 1.634 121.352 119.600 0.197 0.000 2.327 81 M HA 0.273 4.750 4.480 -0.006 0.000 0.298 81 M C -0.711 175.518 176.300 -0.118 0.000 1.065 81 M CA -0.782 54.515 55.300 -0.004 0.000 0.916 81 M CB 2.478 35.081 32.600 0.005 0.000 1.630 81 M HN 0.534 nan 8.290 nan 0.000 0.442 82 K N 2.812 122.941 120.400 -0.452 0.000 2.159 82 K HA 0.718 5.034 4.320 -0.006 0.000 0.266 82 K C -1.889 174.269 176.600 -0.736 0.000 0.975 82 K CA -0.174 55.733 56.287 -0.633 0.000 0.865 82 K CB 1.055 33.214 32.500 -0.568 0.000 1.087 82 K HN 0.497 nan 8.250 nan 0.000 0.446 83 F N 1.380 121.181 119.950 -0.248 0.000 2.599 83 F HA 0.334 4.858 4.527 -0.005 0.000 0.311 83 F C 0.181 175.907 175.800 -0.123 0.000 1.076 83 F CA -0.998 56.915 58.000 -0.145 0.000 0.937 83 F CB 1.832 40.769 39.000 -0.105 0.000 1.282 83 F HN 0.386 nan 8.300 nan 0.000 0.460 84 E N 0.763 121.024 120.200 0.102 0.000 2.254 84 E HA 0.525 4.871 4.350 -0.006 0.000 0.261 84 E C -1.039 175.582 176.600 0.035 0.000 1.051 84 E CA -0.763 55.663 56.400 0.043 0.000 0.902 84 E CB 2.310 32.015 29.700 0.007 0.000 1.168 84 E HN 0.233 nan 8.360 nan 0.000 0.423 85 V N 1.625 121.546 119.914 0.011 0.000 2.350 85 V HA 0.064 4.180 4.120 -0.006 0.000 0.276 85 V C 1.349 177.403 176.094 -0.067 0.000 1.028 85 V CA -0.121 62.150 62.300 -0.048 0.000 0.860 85 V CB 1.190 32.988 31.823 -0.043 0.000 0.990 85 V HN 0.726 nan 8.190 nan 0.000 0.453 86 E N 4.363 124.490 120.200 -0.122 0.000 2.122 86 E HA 0.011 4.357 4.350 -0.006 0.000 0.190 86 E C 0.706 177.240 176.600 -0.110 0.000 0.977 86 E CA 0.509 56.839 56.400 -0.117 0.000 0.820 86 E CB 0.316 29.920 29.700 -0.160 0.000 0.770 86 E HN 0.779 nan 8.360 nan 0.000 0.462 87 N N -0.157 118.454 118.700 -0.147 0.000 2.455 87 N HA 0.175 4.912 4.740 -0.006 0.000 0.285 87 N C -2.088 173.370 175.510 -0.086 0.000 1.080 87 N CA -0.507 52.491 53.050 -0.086 0.000 0.932 87 N CB 1.292 39.749 38.487 -0.049 0.000 1.610 87 N HN -0.039 nan 8.380 nan 0.000 0.493 88 L N 6.007 127.186 121.223 -0.073 0.000 2.283 88 L HA 0.563 4.899 4.340 -0.006 0.000 0.281 88 L C -1.140 175.701 176.870 -0.048 0.000 1.033 88 L CA -0.365 54.392 54.840 -0.138 0.000 0.848 88 L CB 0.556 42.494 42.059 -0.202 0.000 1.226 88 L HN 0.471 nan 8.230 nan 0.000 0.429 89 I N 6.370 126.943 120.570 0.005 0.000 2.306 89 I HA 0.285 4.451 4.170 -0.006 0.000 0.288 89 I C -0.421 175.766 176.117 0.116 0.000 1.036 89 I CA -0.341 60.993 61.300 0.058 0.000 1.221 89 I CB 0.677 38.694 38.000 0.029 0.000 1.385 89 I HN 0.427 nan 8.210 nan 0.000 0.472 90 L N 5.229 126.523 121.223 0.119 0.000 2.343 90 L HA 0.406 4.742 4.340 -0.006 0.000 0.275 90 L C 0.126 177.142 176.870 0.243 0.000 1.056 90 L CA -0.870 54.060 54.840 0.150 0.000 0.804 90 L CB 1.109 43.220 42.059 0.086 0.000 1.203 90 L HN 0.513 nan 8.230 nan 0.000 0.440 91 H N 1.673 120.809 119.070 0.109 0.000 2.803 91 H HA -0.008 4.544 4.556 -0.006 0.000 0.330 91 H C 0.900 176.326 175.328 0.164 0.000 1.057 91 H CA 0.325 56.421 56.048 0.081 0.000 1.458 91 H CB 1.033 30.626 29.762 -0.282 0.000 1.470 91 H HN 0.524 nan 8.280 nan 0.000 0.560 92 K N 2.934 123.453 120.400 0.198 0.000 2.063 92 K HA -0.149 4.167 4.320 -0.006 0.000 0.208 92 K C 0.164 176.949 176.600 0.309 0.000 1.048 92 K CA 1.768 58.196 56.287 0.235 0.000 0.928 92 K CB 0.197 32.796 32.500 0.164 0.000 0.713 92 K HN 0.707 nan 8.250 nan 0.000 0.442 93 D N 0.283 120.968 120.400 0.475 0.000 2.413 93 D HA -0.057 4.579 4.640 -0.006 0.000 0.237 93 D C -0.386 176.027 176.300 0.187 0.000 1.171 93 D CA -0.048 54.121 54.000 0.282 0.000 0.839 93 D CB -0.417 40.526 40.800 0.238 0.000 0.950 93 D HN 0.236 nan 8.370 nan 0.000 0.499 94 Y N 2.627 123.009 120.300 0.137 0.000 2.511 94 Y HA 0.182 4.729 4.550 -0.006 0.000 0.332 94 Y C 0.291 176.224 175.900 0.054 0.000 1.177 94 Y CA -0.379 57.762 58.100 0.068 0.000 1.422 94 Y CB 0.540 39.049 38.460 0.081 0.000 1.271 94 Y HN -0.085 nan 8.280 nan 0.000 0.550 95 S N 4.134 119.276 115.700 -0.930 0.000 2.547 95 S HA 0.926 5.392 4.470 -0.006 0.000 0.270 95 S C -1.360 172.762 174.600 -0.797 0.000 1.150 95 S CA -0.527 57.254 58.200 -0.699 0.000 0.850 95 S CB 1.238 64.253 63.200 -0.307 0.000 1.118 95 S HN 1.231 nan 8.310 nan 0.000 0.461 96 A N 1.483 123.963 122.820 -0.567 0.000 2.479 96 A HA 0.805 5.121 4.320 -0.006 0.000 0.296 96 A C 0.898 178.254 177.584 -0.379 0.000 1.121 96 A CA -1.143 50.547 52.037 -0.579 0.000 0.743 96 A CB 0.406 19.006 19.000 -0.665 0.000 1.323 96 A HN 1.038 nan 8.150 nan 0.000 0.415 97 L N 0.550 121.564 121.223 -0.347 0.000 2.082 97 L HA -0.294 4.043 4.340 -0.006 0.000 0.223 97 L C 1.890 178.173 176.870 -0.979 0.000 1.086 97 L CA 1.898 56.474 54.840 -0.440 0.000 0.793 97 L CB -0.701 41.176 42.059 -0.303 0.000 0.896 97 L HN 0.826 nan 8.230 nan 0.000 0.441 98 A N -0.490 121.477 122.820 -1.421 0.000 2.477 98 A HA 0.144 4.460 4.320 -0.006 0.000 0.246 98 A C -0.262 176.602 177.584 -1.199 0.000 1.078 98 A CA 0.069 50.936 52.037 -1.951 0.000 0.770 98 A CB -0.186 18.051 19.000 -1.273 0.000 1.011 98 A HN 0.330 nan 8.150 nan 0.000 0.494 99 H N 1.928 120.272 119.070 -1.210 0.000 2.481 99 H HA 0.326 4.878 4.556 -0.006 0.000 0.333 99 H C -0.727 174.302 175.328 -0.499 0.000 1.066 99 H CA -0.550 55.154 56.048 -0.573 0.000 1.209 99 H CB 1.099 30.756 29.762 -0.175 0.000 1.445 99 H HN 0.758 nan 8.280 nan 0.000 0.488 100 H N 2.413 121.365 119.070 -0.196 0.000 2.472 100 H HA 0.066 4.618 4.556 -0.006 0.000 0.338 100 H C 0.512 175.800 175.328 -0.067 0.000 1.133 100 H CA -0.614 55.369 56.048 -0.108 0.000 1.216 100 H CB 1.276 30.935 29.762 -0.171 0.000 1.497 100 H HN 0.727 nan 8.280 nan 0.000 0.500 101 N N 1.614 120.355 118.700 0.069 0.000 2.716 101 N HA -0.207 4.530 4.740 -0.006 0.000 0.250 101 N C -0.495 174.917 175.510 -0.164 0.000 1.033 101 N CA 0.653 53.591 53.050 -0.186 0.000 0.727 101 N CB -0.875 37.353 38.487 -0.430 0.000 0.950 101 N HN 0.626 nan 8.380 nan 0.000 0.541 102 D N 1.136 121.517 120.400 -0.032 0.000 2.545 102 D HA 0.371 5.007 4.640 -0.006 0.000 0.227 102 D C 0.052 176.233 176.300 -0.200 0.000 1.150 102 D CA 0.154 54.196 54.000 0.070 0.000 1.046 102 D CB -0.242 40.691 40.800 0.221 0.000 1.098 102 D HN 0.458 nan 8.370 nan 0.000 0.502 103 I N 0.845 121.220 120.570 -0.325 0.000 2.692 103 I HA 0.631 4.797 4.170 -0.006 0.000 0.293 103 I C -1.792 174.186 176.117 -0.232 0.000 1.200 103 I CA -0.606 60.454 61.300 -0.399 0.000 1.036 103 I CB 1.699 39.201 38.000 -0.831 0.000 1.258 103 I HN 0.220 nan 8.210 nan 0.000 0.421 104 A N 7.420 130.234 122.820 -0.011 0.000 2.515 104 A HA 0.813 5.130 4.320 -0.006 0.000 0.298 104 A C -2.032 175.684 177.584 0.219 0.000 1.059 104 A CA -0.544 51.591 52.037 0.164 0.000 0.698 104 A CB 1.805 20.886 19.000 0.134 0.000 1.289 104 A HN 0.634 nan 8.150 nan 0.000 0.404 105 L N 1.382 122.752 121.223 0.245 0.000 2.341 105 L HA 0.577 4.913 4.340 -0.006 0.000 0.278 105 L C -1.399 175.564 176.870 0.154 0.000 1.005 105 L CA -0.729 54.244 54.840 0.222 0.000 0.818 105 L CB 1.750 43.899 42.059 0.150 0.000 1.259 105 L HN 0.577 nan 8.230 nan 0.000 0.418 106 L N 4.248 125.549 121.223 0.130 0.000 2.345 106 L HA 0.370 4.707 4.340 -0.006 0.000 0.274 106 L C -0.081 176.691 176.870 -0.163 0.000 0.999 106 L CA -0.102 54.691 54.840 -0.078 0.000 0.849 106 L CB 1.489 43.426 42.059 -0.204 0.000 1.220 106 L HN 0.394 nan 8.230 nan 0.000 0.422 107 K N 4.951 125.105 120.400 -0.410 0.000 2.312 107 K HA 0.502 4.818 4.320 -0.006 0.000 0.287 107 K C -0.331 175.966 176.600 -0.504 0.000 1.062 107 K CA -0.359 55.385 56.287 -0.906 0.000 0.934 107 K CB 0.574 32.352 32.500 -1.203 0.000 1.027 107 K HN 0.659 nan 8.250 nan 0.000 0.478 108 I N 1.609 121.892 120.570 -0.478 0.000 2.676 108 I HA 0.632 4.798 4.170 -0.006 0.000 0.309 108 I C -0.602 175.401 176.117 -0.190 0.000 0.990 108 I CA -1.062 60.057 61.300 -0.300 0.000 1.168 108 I CB 1.712 39.459 38.000 -0.422 0.000 1.343 108 I HN 0.698 nan 8.210 nan 0.000 0.482 109 R N 2.152 122.675 120.500 0.038 0.000 2.716 109 R HA 0.545 4.881 4.340 -0.006 0.000 0.271 109 R C -1.054 175.389 176.300 0.238 0.000 1.028 109 R CA -1.132 55.046 56.100 0.129 0.000 0.883 109 R CB 0.819 31.118 30.300 -0.002 0.000 1.250 109 R HN 0.702 nan 8.270 nan 0.000 0.465 110 R N 0.121 120.641 120.500 0.033 0.000 2.305 110 R HA -0.233 4.103 4.340 -0.006 0.000 0.303 110 R C -0.181 176.205 176.300 0.143 0.000 0.969 110 R CA 1.180 57.316 56.100 0.061 0.000 1.020 110 R CB -0.410 29.922 30.300 0.053 0.000 0.784 110 R HN 0.619 nan 8.270 nan 0.000 0.428 111 c N 0.511 119.176 118.600 0.107 0.000 2.551 111 c HA 0.591 5.158 4.570 -0.006 0.000 0.377 111 c C 0.987 175.198 174.090 0.202 0.000 1.622 111 c CA -0.307 56.073 56.329 0.085 0.000 1.980 111 c CB 0.717 43.205 42.510 -0.037 0.000 1.946 111 c HN 0.854 nan 8.230 nan 0.000 0.525 112 A N 0.897 123.732 122.820 0.026 0.000 2.462 112 A HA 0.388 4.704 4.320 -0.006 0.000 0.243 112 A C -0.302 177.362 177.584 0.132 0.000 1.076 112 A CA 0.303 52.419 52.037 0.132 0.000 0.773 112 A CB 0.107 19.070 19.000 -0.061 0.000 1.010 112 A HN 0.764 nan 8.150 nan 0.000 0.493 113 Q N 1.891 121.792 119.800 0.167 0.000 2.348 113 Q HA 0.369 4.705 4.340 -0.006 0.000 0.265 113 Q C -2.541 173.521 176.000 0.103 0.000 0.998 113 Q CA -1.885 53.984 55.803 0.110 0.000 0.831 113 Q CB 1.065 29.860 28.738 0.096 0.000 1.251 113 Q HN 0.461 nan 8.270 nan 0.000 0.456 114 P HA 0.002 nan 4.420 nan 0.000 0.265 114 P C -0.366 176.978 177.300 0.074 0.000 1.187 114 P CA 0.494 63.644 63.100 0.082 0.000 0.766 114 P CB 0.740 32.485 31.700 0.074 0.000 0.820 115 S N 1.464 117.209 115.700 0.074 0.000 2.790 115 S HA 0.401 4.867 4.470 -0.006 0.000 0.292 115 S C 0.823 175.456 174.600 0.054 0.000 1.197 115 S CA -0.910 57.326 58.200 0.061 0.000 0.851 115 S CB 1.283 64.520 63.200 0.063 0.000 1.217 115 S HN 0.306 nan 8.310 nan 0.000 0.526 116 R N 0.098 120.623 120.500 0.042 0.000 2.148 116 R HA -0.016 4.320 4.340 -0.006 0.000 0.227 116 R C 1.616 177.928 176.300 0.019 0.000 1.103 116 R CA 1.964 58.082 56.100 0.030 0.000 0.983 116 R CB -0.602 29.711 30.300 0.022 0.000 0.874 116 R HN 0.866 nan 8.270 nan 0.000 0.451 117 T N -2.839 111.733 114.554 0.030 0.000 3.069 117 T HA 0.322 4.668 4.350 -0.006 0.000 0.252 117 T C 0.627 175.355 174.700 0.046 0.000 1.053 117 T CA -0.236 61.878 62.100 0.024 0.000 0.964 117 T CB 0.246 69.138 68.868 0.041 0.000 1.005 117 T HN -0.005 nan 8.240 nan 0.000 0.532 118 I N 1.430 122.041 120.570 0.068 0.000 2.497 118 I HA 0.456 4.623 4.170 -0.006 0.000 0.284 118 I C -1.007 175.174 176.117 0.107 0.000 1.060 118 I CA -0.659 60.700 61.300 0.098 0.000 1.071 118 I CB 1.989 40.066 38.000 0.128 0.000 1.216 118 I HN 0.100 nan 8.210 nan 0.000 0.442 119 Q N 2.993 122.876 119.800 0.139 0.000 2.456 119 Q HA 0.503 4.839 4.340 -0.006 0.000 0.284 119 Q C -0.614 175.539 176.000 0.255 0.000 1.061 119 Q CA -0.949 54.965 55.803 0.185 0.000 0.799 119 Q CB 3.136 32.004 28.738 0.218 0.000 1.445 119 Q HN 0.695 nan 8.270 nan 0.000 0.411 120 T N -1.552 113.127 114.554 0.208 0.000 2.902 120 T HA 0.741 5.088 4.350 -0.006 0.000 0.280 120 T C -0.084 174.714 174.700 0.163 0.000 0.992 120 T CA -0.603 61.606 62.100 0.182 0.000 1.015 120 T CB 0.418 69.349 68.868 0.105 0.000 1.044 120 T HN 0.371 nan 8.240 nan 0.000 0.520 121 I N -0.546 120.051 120.570 0.045 0.000 2.648 121 I HA 0.584 4.751 4.170 -0.006 0.000 0.304 121 I C 0.087 176.133 176.117 -0.119 0.000 1.009 121 I CA -1.214 59.981 61.300 -0.174 0.000 1.114 121 I CB 1.573 39.270 38.000 -0.504 0.000 1.293 121 I HN 0.588 nan 8.210 nan 0.000 0.449 122 S N 4.144 119.757 115.700 -0.145 0.000 2.565 122 S HA 0.576 5.042 4.470 -0.006 0.000 0.276 122 S C 0.036 174.579 174.600 -0.095 0.000 1.326 122 S CA -0.640 57.505 58.200 -0.093 0.000 1.045 122 S CB 0.401 63.551 63.200 -0.083 0.000 0.918 122 S HN 0.424 nan 8.310 nan 0.000 0.505 123 L N 3.076 124.264 121.223 -0.059 0.000 2.439 123 L HA 0.408 4.744 4.340 -0.006 0.000 0.261 123 L C -2.018 174.825 176.870 -0.044 0.000 1.153 123 L CA -2.016 52.797 54.840 -0.044 0.000 0.808 123 L CB 0.231 42.276 42.059 -0.024 0.000 1.126 123 L HN 0.389 nan 8.230 nan 0.000 0.460 124 P HA 0.211 nan 4.420 nan 0.000 0.277 124 P C -1.032 176.249 177.300 -0.033 0.000 1.271 124 P CA -0.525 62.555 63.100 -0.034 0.000 0.795 124 P CB 0.714 32.401 31.700 -0.022 0.000 1.101 125 S N -0.043 115.638 115.700 -0.031 0.000 2.632 125 S HA 0.354 4.821 4.470 -0.006 0.000 0.271 125 S C 0.192 174.764 174.600 -0.046 0.000 1.260 125 S CA -0.431 57.751 58.200 -0.031 0.000 1.010 125 S CB 0.120 63.309 63.200 -0.018 0.000 0.965 125 S HN 0.396 nan 8.310 nan 0.000 0.534 126 M N 2.998 122.562 119.600 -0.060 0.000 2.408 126 M HA 0.045 4.521 4.480 -0.006 0.000 0.363 126 M C -0.908 175.371 176.300 -0.036 0.000 1.636 126 M CA 0.614 55.837 55.300 -0.129 0.000 1.029 126 M CB -1.424 31.137 32.600 -0.064 0.000 2.068 126 M HN 0.623 nan 8.290 nan 0.000 0.466 127 Y N 2.122 122.382 120.300 -0.066 0.000 3.037 127 Y HA -0.306 4.240 4.550 -0.006 0.000 0.204 127 Y C 0.001 175.888 175.900 -0.022 0.000 1.275 127 Y CA 0.724 58.785 58.100 -0.065 0.000 1.066 127 Y CB -1.892 36.492 38.460 -0.126 0.000 1.305 127 Y HN 0.822 nan 8.280 nan 0.000 0.499 128 N N 1.554 120.302 118.700 0.081 0.000 2.727 128 N HA 0.220 4.956 4.740 -0.006 0.000 0.252 128 N C -1.435 174.076 175.510 0.002 0.000 1.283 128 N CA -0.487 52.584 53.050 0.034 0.000 0.782 128 N CB 0.669 39.162 38.487 0.010 0.000 1.199 128 N HN 0.160 nan 8.380 nan 0.000 0.520 129 D N 1.185 121.579 120.400 -0.011 0.000 2.326 129 D HA 0.448 5.084 4.640 -0.006 0.000 0.251 129 D C -2.144 174.076 176.300 -0.133 0.000 1.023 129 D CA -1.169 52.793 54.000 -0.063 0.000 0.966 129 D CB 1.142 41.904 40.800 -0.063 0.000 1.156 129 D HN 0.301 nan 8.370 nan 0.000 0.494 130 P HA 0.094 nan 4.420 nan 0.000 0.274 130 P C -0.112 177.013 177.300 -0.291 0.000 1.231 130 P CA -0.416 62.585 63.100 -0.166 0.000 0.790 130 P CB 0.622 32.246 31.700 -0.126 0.000 0.951 131 Q N 1.094 120.751 119.800 -0.239 0.000 2.421 131 Q HA 0.171 4.507 4.340 -0.006 0.000 0.255 131 Q C -0.012 175.824 176.000 -0.274 0.000 1.013 131 Q CA 0.234 55.855 55.803 -0.302 0.000 0.895 131 Q CB 0.100 28.758 28.738 -0.134 0.000 1.271 131 Q HN 0.404 nan 8.270 nan 0.000 0.460 132 F N -0.203 119.746 119.950 -0.000 0.000 2.563 132 F HA 0.208 4.731 4.527 -0.006 0.000 0.363 132 F C 1.658 177.450 175.800 -0.015 0.000 1.123 132 F CA 1.224 59.221 58.000 -0.005 0.000 1.307 132 F CB 0.438 39.442 39.000 0.007 0.000 1.115 132 F HN 0.796 nan 8.300 nan 0.000 0.592 133 G N 1.124 110.027 108.800 0.171 0.000 2.195 133 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.224 133 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.224 133 G C 0.153 175.067 174.900 0.023 0.000 0.990 133 G CA -0.154 44.989 45.100 0.070 0.000 0.639 133 G HN 0.676 nan 8.290 nan 0.000 0.514 134 T N 2.278 116.840 114.554 0.013 0.000 2.851 134 T HA 0.508 4.854 4.350 -0.006 0.000 0.298 134 T C 0.654 175.337 174.700 -0.028 0.000 0.977 134 T CA 0.581 62.669 62.100 -0.021 0.000 1.126 134 T CB 1.336 70.176 68.868 -0.047 0.000 0.916 134 T HN 0.286 nan 8.240 nan 0.000 0.529 135 S N 2.077 117.756 115.700 -0.035 0.000 2.548 135 S HA 0.409 4.875 4.470 -0.006 0.000 0.277 135 S C 0.007 174.577 174.600 -0.051 0.000 1.315 135 S CA -0.732 57.442 58.200 -0.044 0.000 1.050 135 S CB 0.071 63.248 63.200 -0.039 0.000 0.918 135 S HN 0.786 nan 8.310 nan 0.000 0.497 136 c N 2.020 120.582 118.600 -0.064 0.000 3.080 136 c HA 0.675 5.241 4.570 -0.006 0.000 0.307 136 c C -0.149 173.904 174.090 -0.061 0.000 1.311 136 c CA -1.053 55.233 56.329 -0.072 0.000 1.533 136 c CB 1.502 43.943 42.510 -0.116 0.000 1.970 136 c HN 0.981 nan 8.230 nan 0.000 0.467 137 E N 1.448 121.627 120.200 -0.035 0.000 2.244 137 E HA 0.845 5.191 4.350 -0.006 0.000 0.266 137 E C -1.198 175.407 176.600 0.009 0.000 0.914 137 E CA -0.559 55.836 56.400 -0.008 0.000 0.794 137 E CB 1.591 31.310 29.700 0.031 0.000 1.210 137 E HN 0.730 nan 8.360 nan 0.000 0.414 138 I N -1.308 119.271 120.570 0.015 0.000 2.785 138 I HA 0.671 4.837 4.170 -0.006 0.000 0.302 138 I C -0.932 175.191 176.117 0.011 0.000 1.069 138 I CA -0.820 60.513 61.300 0.055 0.000 1.045 138 I CB 2.563 40.619 38.000 0.094 0.000 1.236 138 I HN 0.477 nan 8.210 nan 0.000 0.429 139 T N 1.897 116.458 114.554 0.011 0.000 2.903 139 T HA 0.878 5.225 4.350 -0.006 0.000 0.299 139 T C -0.305 174.253 174.700 -0.237 0.000 1.093 139 T CA -0.748 61.241 62.100 -0.185 0.000 1.002 139 T CB 1.951 70.654 68.868 -0.274 0.000 1.127 139 T HN 1.290 nan 8.240 nan 0.000 0.488 140 G N 0.002 108.515 108.800 -0.478 0.000 2.338 140 G HA2 0.452 4.409 3.960 -0.006 0.000 0.295 140 G HA3 0.452 4.409 3.960 -0.006 0.000 0.295 140 G C -1.307 173.324 174.900 -0.448 0.000 1.461 140 G CA -0.739 44.149 45.100 -0.354 0.000 0.817 140 G HN 0.502 nan 8.290 nan 0.000 0.556 141 F N 1.541 121.366 119.950 -0.209 0.000 2.639 141 F HA 0.390 4.913 4.527 -0.006 0.000 0.300 141 F C 1.800 177.355 175.800 -0.407 0.000 1.109 141 F CA 0.050 57.842 58.000 -0.348 0.000 1.335 141 F CB 0.608 39.199 39.000 -0.682 0.000 1.014 141 F HN 0.645 nan 8.300 nan 0.000 0.537 142 G N 0.394 109.097 108.800 -0.161 0.000 2.683 142 G HA2 0.094 4.051 3.960 -0.006 0.000 0.260 142 G HA3 0.094 4.051 3.960 -0.006 0.000 0.260 142 G C 0.040 174.918 174.900 -0.038 0.000 1.238 142 G CA -0.674 44.290 45.100 -0.227 0.000 0.934 142 G HN 0.114 nan 8.290 nan 0.000 0.534 143 K N -0.165 120.298 120.400 0.105 0.000 2.485 143 K HA 0.022 4.338 4.320 -0.006 0.000 0.277 143 K C 0.992 177.641 176.600 0.081 0.000 0.990 143 K CA 0.349 56.747 56.287 0.185 0.000 0.994 143 K CB 0.996 33.624 32.500 0.213 0.000 0.906 143 K HN 0.601 nan 8.250 nan 0.000 0.488 144 E N 1.316 121.558 120.200 0.071 0.000 2.340 144 E HA -0.025 4.322 4.350 -0.006 0.000 0.194 144 E C -0.357 176.259 176.600 0.027 0.000 0.996 144 E CA 0.460 56.872 56.400 0.020 0.000 0.869 144 E CB 0.263 29.972 29.700 0.015 0.000 0.835 144 E HN 0.490 nan 8.360 nan 0.000 0.493 145 N N -1.429 117.302 118.700 0.051 0.000 2.396 145 N HA 0.129 4.866 4.740 -0.006 0.000 0.275 145 N C -0.266 175.285 175.510 0.068 0.000 1.218 145 N CA -0.308 52.772 53.050 0.051 0.000 0.812 145 N CB 1.947 40.462 38.487 0.046 0.000 1.592 145 N HN -0.259 nan 8.380 nan 0.000 0.480 146 S N -0.723 115.016 115.700 0.064 0.000 2.423 146 S HA -0.138 4.328 4.470 -0.006 0.000 0.231 146 S C 1.726 176.373 174.600 0.079 0.000 1.014 146 S CA 1.609 59.852 58.200 0.072 0.000 0.965 146 S CB -0.364 62.871 63.200 0.059 0.000 0.785 146 S HN 0.838 nan 8.310 nan 0.000 0.495 147 T N -0.403 114.196 114.554 0.075 0.000 3.113 147 T HA 0.065 4.411 4.350 -0.006 0.000 0.256 147 T C 0.141 174.914 174.700 0.122 0.000 1.131 147 T CA 0.031 62.184 62.100 0.088 0.000 1.074 147 T CB -0.218 68.694 68.868 0.074 0.000 0.944 147 T HN 0.042 nan 8.240 nan 0.000 0.516 148 D N 1.682 122.142 120.400 0.101 0.000 2.341 148 D HA 0.208 4.844 4.640 -0.006 0.000 0.245 148 D C 0.493 176.860 176.300 0.110 0.000 1.106 148 D CA -0.362 53.682 54.000 0.074 0.000 0.905 148 D CB 0.805 41.617 40.800 0.019 0.000 1.202 148 D HN 0.546 nan 8.370 nan 0.000 0.426 149 Y N -0.468 119.831 120.300 -0.001 0.000 2.445 149 Y HA 0.417 4.963 4.550 -0.006 0.000 0.247 149 Y C -0.093 175.732 175.900 -0.125 0.000 1.129 149 Y CA -0.532 57.540 58.100 -0.046 0.000 1.251 149 Y CB 0.138 38.578 38.460 -0.034 0.000 1.176 149 Y HN 0.073 nan 8.280 nan 0.000 0.522 150 L N 0.572 121.488 121.223 -0.512 0.000 2.333 150 L HA 0.448 4.784 4.340 -0.006 0.000 0.269 150 L C -1.054 175.716 176.870 -0.165 0.000 1.010 150 L CA -1.393 53.196 54.840 -0.419 0.000 0.818 150 L CB 1.338 43.114 42.059 -0.473 0.000 1.306 150 L HN -0.111 nan 8.230 nan 0.000 0.430 151 Y N 1.171 121.443 120.300 -0.046 0.000 2.335 151 Y HA 0.369 4.915 4.550 -0.007 0.000 0.323 151 Y C -1.810 174.094 175.900 0.006 0.000 1.224 151 Y CA -3.116 54.983 58.100 -0.002 0.000 1.241 151 Y CB -0.027 38.432 38.460 -0.000 0.000 1.235 151 Y HN 0.310 nan 8.280 nan 0.000 0.492 152 P HA 0.001 nan 4.420 nan 0.000 0.269 152 P C 0.174 177.599 177.300 0.208 0.000 1.209 152 P CA -0.004 63.232 63.100 0.226 0.000 0.776 152 P CB 1.320 33.202 31.700 0.303 0.000 0.876 153 E N 1.328 121.604 120.200 0.127 0.000 2.208 153 E HA -0.134 4.212 4.350 -0.006 0.000 0.193 153 E C 0.672 177.360 176.600 0.146 0.000 0.988 153 E CA 1.157 57.595 56.400 0.062 0.000 0.828 153 E CB -0.004 29.689 29.700 -0.012 0.000 0.763 153 E HN 0.442 nan 8.360 nan 0.000 0.478 154 Q N -0.008 119.896 119.800 0.174 0.000 2.274 154 Q HA 0.379 4.716 4.340 -0.006 0.000 0.260 154 Q C -1.088 175.086 176.000 0.290 0.000 0.974 154 Q CA -0.826 55.090 55.803 0.188 0.000 0.876 154 Q CB 1.173 29.827 28.738 -0.139 0.000 1.297 154 Q HN 0.214 nan 8.270 nan 0.000 0.446 155 L N 2.941 124.179 121.223 0.024 0.000 2.506 155 L HA 0.214 4.551 4.340 -0.006 0.000 0.281 155 L C -0.899 175.829 176.870 -0.236 0.000 1.228 155 L CA 1.122 55.627 54.840 -0.558 0.000 0.850 155 L CB 0.289 41.889 42.059 -0.766 0.000 1.110 155 L HN 0.699 nan 8.230 nan 0.000 0.496 156 K N 4.410 124.586 120.400 -0.374 0.000 2.395 156 K HA 0.798 5.115 4.320 -0.006 0.000 0.245 156 K C -1.176 175.244 176.600 -0.301 0.000 1.017 156 K CA -0.935 55.177 56.287 -0.291 0.000 0.852 156 K CB 2.175 34.478 32.500 -0.329 0.000 1.311 156 K HN 0.652 nan 8.250 nan 0.000 0.452 157 M N -1.772 117.692 119.600 -0.227 0.000 2.578 157 M HA 0.563 5.039 4.480 -0.006 0.000 0.276 157 M C -0.957 175.267 176.300 -0.127 0.000 1.245 157 M CA -0.401 54.799 55.300 -0.166 0.000 0.871 157 M CB 2.197 34.712 32.600 -0.140 0.000 1.722 157 M HN 0.460 nan 8.290 nan 0.000 0.473 158 T N 0.219 114.721 114.554 -0.086 0.000 2.769 158 T HA 0.806 5.152 4.350 -0.006 0.000 0.306 158 T C -1.921 172.750 174.700 -0.048 0.000 1.400 158 T CA -0.570 61.488 62.100 -0.070 0.000 1.007 158 T CB 1.788 70.614 68.868 -0.070 0.000 1.392 158 T HN 0.774 nan 8.240 nan 0.000 0.500 159 V N 3.129 123.013 119.914 -0.050 0.000 2.495 159 V HA 0.778 4.894 4.120 -0.006 0.000 0.298 159 V C 0.045 176.104 176.094 -0.059 0.000 1.031 159 V CA -0.490 61.781 62.300 -0.048 0.000 0.871 159 V CB 1.264 33.060 31.823 -0.044 0.000 0.988 159 V HN 0.824 nan 8.190 nan 0.000 0.432 160 V N 2.272 122.147 119.914 -0.065 0.000 3.126 160 V HA 0.724 4.840 4.120 -0.006 0.000 0.314 160 V C -0.733 175.312 176.094 -0.081 0.000 1.138 160 V CA -1.182 61.071 62.300 -0.077 0.000 1.034 160 V CB 2.240 34.029 31.823 -0.058 0.000 1.075 160 V HN 0.748 nan 8.190 nan 0.000 0.442 161 K N 1.548 121.896 120.400 -0.085 0.000 2.221 161 K HA 0.621 4.937 4.320 -0.006 0.000 0.258 161 K C -1.337 175.248 176.600 -0.024 0.000 0.944 161 K CA -0.861 55.391 56.287 -0.058 0.000 0.823 161 K CB 1.984 34.445 32.500 -0.065 0.000 1.113 161 K HN 0.507 nan 8.250 nan 0.000 0.431 162 L N 3.596 124.832 121.223 0.021 0.000 2.455 162 L HA 0.174 4.510 4.340 -0.006 0.000 0.272 162 L C -0.131 176.843 176.870 0.174 0.000 1.174 162 L CA 0.671 55.581 54.840 0.115 0.000 0.869 162 L CB 0.121 42.284 42.059 0.173 0.000 1.130 162 L HN 0.486 nan 8.230 nan 0.000 0.474 163 I N 2.518 123.158 120.570 0.116 0.000 2.412 163 I HA 0.271 4.438 4.170 -0.006 0.000 0.296 163 I C 0.407 176.273 176.117 -0.418 0.000 0.987 163 I CA -0.637 60.642 61.300 -0.036 0.000 1.180 163 I CB 1.854 39.870 38.000 0.026 0.000 1.340 163 I HN 0.725 nan 8.210 nan 0.000 0.455 164 S N 4.388 119.640 115.700 -0.748 0.000 2.573 164 S HA -0.027 4.439 4.470 -0.006 0.000 0.277 164 S C 1.221 175.400 174.600 -0.701 0.000 1.346 164 S CA -0.051 57.265 58.200 -1.473 0.000 1.034 164 S CB 0.545 63.297 63.200 -0.746 0.000 0.879 164 S HN 0.790 nan 8.310 nan 0.000 0.528 165 H N 2.189 120.856 119.070 -0.671 0.000 2.387 165 H HA -0.109 4.443 4.556 -0.006 0.000 0.299 165 H C 2.385 177.611 175.328 -0.171 0.000 1.090 165 H CA 1.779 57.681 56.048 -0.244 0.000 1.332 165 H CB -0.037 29.674 29.762 -0.085 0.000 1.386 165 H HN 0.784 nan 8.280 nan 0.000 0.516 166 R N 0.909 121.272 120.500 -0.229 0.000 2.091 166 R HA -0.160 4.176 4.340 -0.006 0.000 0.238 166 R C 2.335 178.474 176.300 -0.268 0.000 1.136 166 R CA 1.916 57.877 56.100 -0.231 0.000 0.959 166 R CB -0.206 30.010 30.300 -0.139 0.000 0.856 166 R HN 0.488 nan 8.270 nan 0.000 0.437 167 E N -0.409 119.611 120.200 -0.299 0.000 2.106 167 E HA -0.196 4.151 4.350 -0.006 0.000 0.192 167 E C 1.830 178.111 176.600 -0.532 0.000 0.984 167 E CA 1.190 57.343 56.400 -0.413 0.000 0.806 167 E CB -0.136 29.352 29.700 -0.354 0.000 0.750 167 E HN 0.404 nan 8.360 nan 0.000 0.458 168 c N 1.106 119.547 118.600 -0.266 0.000 2.448 168 c HA 0.031 4.597 4.570 -0.006 0.000 0.280 168 c C 1.264 175.360 174.090 0.010 0.000 1.398 168 c CA 0.240 56.557 56.329 -0.020 0.000 1.774 168 c CB -0.750 41.833 42.510 0.121 0.000 1.888 168 c HN 0.372 nan 8.230 nan 0.000 0.519 169 Q N 0.152 119.860 119.800 -0.153 0.000 3.181 169 Q HA 0.098 4.434 4.340 -0.006 0.000 0.293 169 Q C 0.543 176.503 176.000 -0.067 0.000 1.406 169 Q CA -0.176 55.558 55.803 -0.114 0.000 1.026 169 Q CB -0.253 28.318 28.738 -0.280 0.000 1.630 169 Q HN 0.716 nan 8.270 nan 0.000 0.553 170 H N -0.672 118.445 119.070 0.079 0.000 3.318 170 H HA -0.335 4.218 4.556 -0.006 0.000 0.298 170 H C 0.315 175.640 175.328 -0.005 0.000 0.921 170 H CA 1.692 57.766 56.048 0.044 0.000 1.157 170 H CB -0.298 29.490 29.762 0.044 0.000 1.344 170 H HN 0.506 nan 8.280 nan 0.000 0.374 171 Y N -1.073 119.175 120.300 -0.087 0.000 2.762 171 Y HA -0.001 4.546 4.550 -0.006 0.000 0.218 171 Y C 1.788 177.467 175.900 -0.368 0.000 0.960 171 Y CA 0.674 58.595 58.100 -0.298 0.000 1.070 171 Y CB -0.514 37.826 38.460 -0.199 0.000 1.045 171 Y HN -0.057 nan 8.280 nan 0.000 0.466 172 Y N -0.495 119.954 120.300 0.249 0.000 2.471 172 Y HA 0.398 4.944 4.550 -0.006 0.000 0.249 172 Y C 1.227 177.216 175.900 0.150 0.000 1.116 172 Y CA -0.181 58.039 58.100 0.200 0.000 1.240 172 Y CB 0.275 38.893 38.460 0.264 0.000 1.251 172 Y HN 0.496 nan 8.280 nan 0.000 0.527 173 G N 0.478 109.413 108.800 0.225 0.000 2.566 173 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.280 173 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.280 173 G C 1.128 176.103 174.900 0.125 0.000 1.225 173 G CA 0.359 45.537 45.100 0.129 0.000 0.966 173 G HN 0.173 nan 8.290 nan 0.000 0.560 174 S N 0.966 116.725 115.700 0.099 0.000 2.660 174 S HA 0.089 4.556 4.470 -0.006 0.000 0.223 174 S C 1.814 176.501 174.600 0.145 0.000 0.963 174 S CA 1.437 59.697 58.200 0.100 0.000 0.932 174 S CB -0.114 63.127 63.200 0.069 0.000 0.775 174 S HN 0.545 nan 8.310 nan 0.000 0.531 175 E N 1.051 121.357 120.200 0.178 0.000 2.152 175 E HA -0.048 4.298 4.350 -0.006 0.000 0.192 175 E C 0.753 177.509 176.600 0.260 0.000 0.983 175 E CA 0.554 57.058 56.400 0.174 0.000 0.818 175 E CB -0.033 29.749 29.700 0.137 0.000 0.758 175 E HN 0.467 nan 8.360 nan 0.000 0.467 176 V N 0.642 120.757 119.914 0.335 0.000 2.546 176 V HA 0.332 4.448 4.120 -0.006 0.000 0.284 176 V C 0.204 176.534 176.094 0.392 0.000 1.050 176 V CA -0.620 61.904 62.300 0.373 0.000 0.981 176 V CB 1.197 33.227 31.823 0.344 0.000 0.990 176 V HN 0.074 nan 8.190 nan 0.000 0.474 177 T N 0.446 115.196 114.554 0.326 0.000 2.841 177 T HA 0.427 4.774 4.350 -0.006 0.000 0.276 177 T C 1.168 175.843 174.700 -0.040 0.000 1.003 177 T CA 0.145 62.395 62.100 0.251 0.000 0.995 177 T CB 1.204 70.187 68.868 0.191 0.000 1.260 177 T HN 1.039 nan 8.240 nan 0.000 0.581 178 T N -1.970 112.464 114.554 -0.199 0.000 3.072 178 T HA 0.085 4.431 4.350 -0.006 0.000 0.266 178 T C 1.249 175.777 174.700 -0.288 0.000 1.127 178 T CA 0.462 62.342 62.100 -0.367 0.000 1.107 178 T CB -0.427 68.331 68.868 -0.183 0.000 0.910 178 T HN 0.644 nan 8.240 nan 0.000 0.513 179 K N 0.300 120.625 120.400 -0.124 0.000 2.444 179 K HA 0.327 4.644 4.320 -0.006 0.000 0.193 179 K C 0.228 176.848 176.600 0.034 0.000 1.024 179 K CA 0.190 56.426 56.287 -0.085 0.000 1.077 179 K CB -0.005 32.545 32.500 0.084 0.000 0.833 179 K HN 0.467 nan 8.250 nan 0.000 0.517 180 M N 0.628 120.234 119.600 0.009 0.000 2.644 180 M HA 0.441 4.918 4.480 -0.006 0.000 0.304 180 M C -0.928 175.412 176.300 0.066 0.000 1.215 180 M CA -0.815 54.530 55.300 0.076 0.000 0.871 180 M CB 2.232 34.909 32.600 0.128 0.000 1.740 180 M HN -0.157 nan 8.290 nan 0.000 0.464 181 L N 0.554 121.844 121.223 0.113 0.000 2.381 181 L HA 0.614 4.951 4.340 -0.006 0.000 0.268 181 L C -1.373 175.607 176.870 0.184 0.000 0.997 181 L CA -0.756 54.178 54.840 0.156 0.000 0.818 181 L CB 2.354 44.503 42.059 0.149 0.000 1.310 181 L HN 0.771 nan 8.230 nan 0.000 0.416 182 c N 2.347 121.047 118.600 0.167 0.000 2.391 182 c HA 0.955 5.521 4.570 -0.006 0.000 0.339 182 c C 0.244 174.432 174.090 0.163 0.000 1.205 182 c CA -0.485 55.952 56.329 0.179 0.000 1.937 182 c CB 1.038 43.649 42.510 0.168 0.000 2.341 182 c HN 0.876 nan 8.230 nan 0.000 0.516 183 A N 1.416 124.354 122.820 0.197 0.000 2.566 183 A HA 0.969 5.285 4.320 -0.006 0.000 0.297 183 A C -0.576 177.076 177.584 0.113 0.000 1.059 183 A CA 0.382 52.473 52.037 0.090 0.000 0.691 183 A CB 1.179 20.123 19.000 -0.093 0.000 1.282 183 A HN 1.817 nan 8.150 nan 0.000 0.401 184 A N 0.284 123.100 122.820 -0.007 0.000 5.650 184 A HA 0.614 4.930 4.320 -0.006 0.000 0.194 184 A C 0.341 177.779 177.584 -0.243 0.000 0.895 184 A CA 0.453 52.434 52.037 -0.092 0.000 0.804 184 A CB -0.717 18.206 19.000 -0.129 0.000 2.103 184 A HN 1.159 nan 8.150 nan 0.000 1.022 185 Q N -1.370 118.169 119.800 -0.435 0.000 2.045 185 Q HA -0.338 3.998 4.340 -0.006 0.000 0.199 185 Q C -0.610 175.346 176.000 -0.073 0.000 0.862 185 Q CA 2.039 57.722 55.803 -0.201 0.000 1.297 185 Q CB -1.151 27.541 28.738 -0.077 0.000 2.032 185 Q HN 0.739 nan 8.270 nan 0.000 0.582 186 W N -2.338 118.951 121.300 -0.018 0.000 5.121 186 W HA -0.301 4.355 4.660 -0.006 0.000 0.372 186 W C 0.996 177.502 176.519 -0.022 0.000 1.394 186 W CA 0.613 57.942 57.345 -0.026 0.000 0.885 186 W CB -1.359 28.076 29.460 -0.042 0.000 2.520 186 W HN 0.094 nan 8.180 nan 0.000 1.455 187 K N -1.198 119.246 120.400 0.074 0.000 2.287 187 K HA 0.167 4.483 4.320 -0.006 0.000 0.199 187 K C 1.068 177.684 176.600 0.027 0.000 1.061 187 K CA 1.059 57.376 56.287 0.049 0.000 0.976 187 K CB 0.429 32.936 32.500 0.012 0.000 0.898 187 K HN 0.088 nan 8.250 nan 0.000 0.492 188 T N 0.626 115.181 114.554 0.002 0.000 2.885 188 T HA 0.458 4.804 4.350 -0.006 0.000 0.285 188 T C -1.735 172.974 174.700 0.014 0.000 1.019 188 T CA -0.489 61.607 62.100 -0.008 0.000 1.010 188 T CB 1.423 70.267 68.868 -0.039 0.000 1.022 188 T HN 0.047 nan 8.240 nan 0.000 0.466 189 D N 0.440 120.853 120.400 0.023 0.000 2.755 189 D HA 0.313 4.950 4.640 -0.006 0.000 0.277 189 D C -0.767 175.560 176.300 0.046 0.000 1.261 189 D CA -0.279 53.754 54.000 0.055 0.000 0.759 189 D CB 1.406 42.259 40.800 0.088 0.000 1.279 189 D HN 0.602 nan 8.370 nan 0.000 0.420 190 S N -0.262 115.480 115.700 0.070 0.000 2.632 190 S HA 0.704 5.170 4.470 -0.006 0.000 0.267 190 S C 0.177 174.796 174.600 0.031 0.000 1.276 190 S CA -0.493 57.735 58.200 0.048 0.000 0.998 190 S CB 1.387 64.628 63.200 0.067 0.000 0.953 190 S HN 0.678 nan 8.310 nan 0.000 0.547 191 c N 0.257 118.872 118.600 0.026 0.000 3.311 191 c HA 0.499 5.065 4.570 -0.006 0.000 0.366 191 c C -0.635 173.487 174.090 0.053 0.000 1.694 191 c CA -0.597 55.758 56.329 0.044 0.000 1.244 191 c CB 1.268 43.813 42.510 0.058 0.000 2.038 191 c HN 1.056 nan 8.230 nan 0.000 0.436 192 Q N 0.444 120.300 119.800 0.093 0.000 2.263 192 Q HA 0.378 4.714 4.340 -0.006 0.000 0.289 192 Q C 0.997 177.069 176.000 0.119 0.000 1.061 192 Q CA 1.729 57.612 55.803 0.133 0.000 0.927 192 Q CB 0.174 29.025 28.738 0.189 0.000 1.154 192 Q HN 1.521 nan 8.270 nan 0.000 0.378 193 G N 4.025 112.864 108.800 0.065 0.000 2.284 193 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.216 193 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.216 193 G C 0.421 175.319 174.900 -0.002 0.000 1.009 193 G CA 0.194 45.220 45.100 -0.124 0.000 0.625 193 G HN 0.734 nan 8.290 nan 0.000 0.501 194 D N 1.340 121.751 120.400 0.019 0.000 2.347 194 D HA 0.182 4.818 4.640 -0.006 0.000 0.213 194 D C 1.328 177.674 176.300 0.076 0.000 0.985 194 D CA 0.751 54.793 54.000 0.071 0.000 0.879 194 D CB 0.107 40.932 40.800 0.041 0.000 0.919 194 D HN 0.377 nan 8.370 nan 0.000 0.526 195 S N -0.483 115.236 115.700 0.030 0.000 2.561 195 S HA 0.255 4.722 4.470 -0.006 0.000 0.294 195 S C 1.606 176.161 174.600 -0.075 0.000 1.294 195 S CA 0.802 58.993 58.200 -0.015 0.000 1.055 195 S CB 0.946 64.153 63.200 0.012 0.000 0.819 195 S HN 0.478 nan 8.310 nan 0.000 0.503 196 G N 1.963 110.714 108.800 -0.083 0.000 2.253 196 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.251 196 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.251 196 G C 0.471 175.390 174.900 0.032 0.000 0.998 196 G CA 0.061 45.113 45.100 -0.080 0.000 0.621 196 G HN 1.146 nan 8.290 nan 0.000 0.524 197 G N 0.910 109.781 108.800 0.119 0.000 2.651 197 G HA2 0.564 4.520 3.960 -0.006 0.000 0.260 197 G HA3 0.564 4.520 3.960 -0.006 0.000 0.260 197 G C -1.910 173.131 174.900 0.235 0.000 1.216 197 G CA -0.093 45.157 45.100 0.250 0.000 0.913 197 G HN 0.407 nan 8.290 nan 0.000 0.535 198 P HA 0.308 nan 4.420 nan 0.000 0.286 198 P C -1.092 176.311 177.300 0.172 0.000 1.261 198 P CA -0.635 62.596 63.100 0.218 0.000 0.821 198 P CB 2.041 33.898 31.700 0.263 0.000 1.013 199 L N 3.963 125.228 121.223 0.069 0.000 2.324 199 L HA 0.342 4.678 4.340 -0.006 0.000 0.274 199 L C -1.080 175.740 176.870 -0.083 0.000 1.012 199 L CA -0.626 54.165 54.840 -0.082 0.000 0.859 199 L CB 0.848 42.711 42.059 -0.327 0.000 1.224 199 L HN 0.020 nan 8.230 nan 0.000 0.429 200 V N 4.234 124.116 119.914 -0.053 0.000 2.427 200 V HA 0.501 4.617 4.120 -0.006 0.000 0.286 200 V C -0.210 175.831 176.094 -0.088 0.000 1.034 200 V CA -0.365 61.878 62.300 -0.094 0.000 0.893 200 V CB 1.244 33.027 31.823 -0.067 0.000 0.982 200 V HN 0.870 nan 8.190 nan 0.000 0.452 201 c N 2.841 121.375 118.600 -0.110 0.000 2.498 201 c HA 0.500 5.067 4.570 -0.006 0.000 0.316 201 c C 0.664 174.703 174.090 -0.085 0.000 1.209 201 c CA -0.757 55.519 56.329 -0.088 0.000 1.518 201 c CB 1.584 44.039 42.510 -0.091 0.000 2.147 201 c HN 0.822 nan 8.230 nan 0.000 0.483 202 S N 2.834 118.497 115.700 -0.061 0.000 2.494 202 S HA 0.363 4.830 4.470 -0.006 0.000 0.312 202 S C -0.470 174.098 174.600 -0.054 0.000 1.121 202 S CA -0.205 57.964 58.200 -0.052 0.000 1.068 202 S CB -0.442 62.741 63.200 -0.030 0.000 1.141 202 S HN 0.635 nan 8.310 nan 0.000 0.527 203 L N 5.430 126.616 121.223 -0.061 0.000 2.265 203 L HA 0.364 4.700 4.340 -0.006 0.000 0.289 203 L C 0.272 177.115 176.870 -0.045 0.000 1.033 203 L CA -0.325 54.482 54.840 -0.056 0.000 0.814 203 L CB 0.710 42.732 42.059 -0.063 0.000 1.203 203 L HN 0.815 nan 8.230 nan 0.000 0.423 204 Q N 3.368 123.146 119.800 -0.038 0.000 2.435 204 Q HA -0.217 4.120 4.340 -0.006 0.000 0.312 204 Q C 0.763 176.748 176.000 -0.024 0.000 1.333 204 Q CA 0.759 56.545 55.803 -0.029 0.000 0.883 204 Q CB -1.451 27.270 28.738 -0.028 0.000 1.170 204 Q HN 1.109 nan 8.270 nan 0.000 0.443 205 G N 0.328 109.114 108.800 -0.023 0.000 2.333 205 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.296 205 G HA3 -0.324 3.633 3.960 -0.006 0.000 0.296 205 G C -0.246 174.643 174.900 -0.019 0.000 1.059 205 G CA 0.656 45.746 45.100 -0.017 0.000 1.050 205 G HN 0.482 nan 8.290 nan 0.000 0.508 206 R N -0.128 120.354 120.500 -0.030 0.000 2.647 206 R HA 0.324 4.660 4.340 -0.006 0.000 0.260 206 R C 0.088 176.345 176.300 -0.071 0.000 1.154 206 R CA -1.132 54.944 56.100 -0.041 0.000 1.029 206 R CB 0.423 30.698 30.300 -0.041 0.000 1.262 206 R HN 0.151 nan 8.270 nan 0.000 0.437 207 M N 3.257 122.802 119.600 -0.093 0.000 2.268 207 M HA 0.166 4.642 4.480 -0.006 0.000 0.349 207 M C -0.437 175.723 176.300 -0.233 0.000 1.485 207 M CA 0.720 55.913 55.300 -0.178 0.000 1.094 207 M CB 0.629 33.076 32.600 -0.255 0.000 1.843 207 M HN 0.549 nan 8.290 nan 0.000 0.460 208 T N 3.967 118.390 114.554 -0.217 0.000 2.861 208 T HA 0.402 4.749 4.350 -0.006 0.000 0.287 208 T C -0.117 174.460 174.700 -0.205 0.000 1.003 208 T CA -0.713 61.272 62.100 -0.191 0.000 0.977 208 T CB 2.091 70.888 68.868 -0.119 0.000 0.996 208 T HN 0.569 nan 8.240 nan 0.000 0.448 209 L N 3.767 124.874 121.223 -0.192 0.000 2.462 209 L HA 0.190 4.526 4.340 -0.006 0.000 0.283 209 L C 0.893 177.716 176.870 -0.078 0.000 1.166 209 L CA 0.334 55.085 54.840 -0.148 0.000 0.964 209 L CB 0.014 42.001 42.059 -0.120 0.000 1.294 209 L HN 0.816 nan 8.230 nan 0.000 0.449 210 T N 2.413 116.920 114.554 -0.078 0.000 2.978 210 T HA 0.145 4.492 4.350 -0.006 0.000 0.262 210 T C 0.727 175.420 174.700 -0.012 0.000 1.063 210 T CA 0.732 62.803 62.100 -0.048 0.000 1.140 210 T CB 0.362 69.185 68.868 -0.074 0.000 0.886 210 T HN 0.717 nan 8.240 nan 0.000 0.470 211 G N -0.050 108.743 108.800 -0.012 0.000 2.684 211 G HA2 0.671 4.627 3.960 -0.006 0.000 0.290 211 G HA3 0.671 4.627 3.960 -0.006 0.000 0.290 211 G C -1.873 173.108 174.900 0.135 0.000 1.425 211 G CA -0.825 44.315 45.100 0.067 0.000 0.822 211 G HN 0.245 nan 8.290 nan 0.000 0.482 212 I N 0.758 121.443 120.570 0.192 0.000 2.436 212 I HA 0.263 4.429 4.170 -0.006 0.000 0.289 212 I C 0.043 176.265 176.117 0.175 0.000 1.010 212 I CA -1.074 60.321 61.300 0.158 0.000 1.098 212 I CB 2.272 40.294 38.000 0.036 0.000 1.266 212 I HN 0.145 nan 8.210 nan 0.000 0.434 213 V N 5.144 125.148 119.914 0.150 0.000 2.475 213 V HA -0.058 4.059 4.120 -0.006 0.000 0.292 213 V C 0.921 176.926 176.094 -0.148 0.000 1.003 213 V CA 0.796 63.007 62.300 -0.149 0.000 1.120 213 V CB 0.701 32.504 31.823 -0.033 0.000 0.937 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.066 120.604 115.700 -0.270 0.000 2.979 214 S HA 0.317 4.784 4.470 -0.006 0.000 0.243 214 S C 0.033 174.585 174.600 -0.079 0.000 1.036 214 S CA 0.022 58.186 58.200 -0.061 0.000 0.846 214 S CB 0.508 63.743 63.200 0.058 0.000 0.806 214 S HN 0.887 nan 8.310 nan 0.000 0.568 215 W N -0.243 120.830 121.300 -0.378 0.000 2.923 215 W HA 0.627 5.283 4.660 -0.006 0.000 0.373 215 W C -0.642 175.723 176.519 -0.256 0.000 1.205 215 W CA -0.545 56.587 57.345 -0.355 0.000 1.180 215 W CB 0.358 29.606 29.460 -0.353 0.000 1.477 215 W HN 0.549 nan 8.180 nan 0.000 0.581 216 G N 1.201 110.096 108.800 0.159 0.000 2.404 216 G HA2 0.404 4.360 3.960 -0.006 0.000 0.298 216 G HA3 0.404 4.360 3.960 -0.006 0.000 0.298 216 G C -2.022 173.023 174.900 0.242 0.000 1.577 216 G CA -1.111 44.035 45.100 0.077 0.000 0.847 216 G HN 0.670 nan 8.290 nan 0.000 0.598 220 c N -0.115 118.524 118.600 0.064 0.000 2.446 220 c HA 0.748 5.314 4.570 -0.006 0.000 0.329 220 c C 0.956 175.090 174.090 0.072 0.000 1.166 220 c CA 0.557 56.927 56.329 0.068 0.000 1.341 220 c CB 0.201 42.749 42.510 0.063 0.000 1.970 220 c HN 2.515 nan 8.230 nan 0.000 0.452 221 A N 2.937 125.818 122.820 0.102 0.000 2.869 221 A HA -0.167 4.150 4.320 -0.006 0.000 0.280 221 A C 0.399 178.057 177.584 0.124 0.000 1.458 221 A CA 1.327 53.449 52.037 0.141 0.000 0.776 221 A CB -2.000 17.062 19.000 0.104 0.000 1.028 221 A HN 0.839 nan 8.150 nan 0.000 0.547 222 L N -1.197 120.059 121.223 0.054 0.000 2.583 222 L HA 0.194 4.531 4.340 -0.006 0.000 0.165 222 L C 1.584 178.266 176.870 -0.313 0.000 1.560 222 L CA 0.101 54.891 54.840 -0.083 0.000 3.120 222 L CB -0.507 41.494 42.059 -0.097 0.000 2.974 222 L HN 0.441 nan 8.230 nan 0.000 0.955 223 D N 0.781 119.739 120.400 -2.403 0.000 3.044 223 D HA -0.192 4.444 4.640 -0.006 0.000 0.205 223 D C -0.067 175.466 176.300 -1.277 0.000 1.166 223 D CA 1.252 54.211 54.000 -1.735 0.000 0.701 223 D CB -0.613 39.506 40.800 -1.135 0.000 1.028 223 D HN 0.215 nan 8.370 nan 0.000 0.396 224 K N 0.152 120.045 120.400 -0.846 0.000 2.679 224 K HA 0.324 4.640 4.320 -0.006 0.000 0.188 224 K C -2.515 174.077 176.600 -0.015 0.000 1.055 224 K CA -1.616 54.393 56.287 -0.464 0.000 1.006 224 K CB 1.640 33.998 32.500 -0.236 0.000 1.317 224 K HN 0.027 nan 8.250 nan 0.000 0.584 225 P HA 0.040 nan 4.420 nan 0.000 0.272 225 P C 0.463 177.902 177.300 0.232 0.000 1.240 225 P CA -0.199 63.083 63.100 0.304 0.000 0.791 225 P CB 0.681 32.573 31.700 0.321 0.000 0.978 226 G N 0.111 109.009 108.800 0.164 0.000 2.432 226 G HA2 0.437 4.394 3.960 -0.006 0.000 0.257 226 G HA3 0.437 4.394 3.960 -0.006 0.000 0.257 226 G C -0.812 173.984 174.900 -0.173 0.000 1.238 226 G CA -0.274 44.800 45.100 -0.043 0.000 0.838 226 G HN 0.329 nan 8.290 nan 0.000 0.547 227 V N 2.067 121.572 119.914 -0.682 0.000 2.513 227 V HA 0.478 4.594 4.120 -0.006 0.000 0.299 227 V C -0.943 174.703 176.094 -0.746 0.000 1.035 227 V CA -0.680 61.170 62.300 -0.750 0.000 0.889 227 V CB 1.004 31.808 31.823 -1.699 0.000 0.988 227 V HN 0.630 nan 8.190 nan 0.000 0.440 228 Y N 0.623 120.799 120.300 -0.208 0.000 2.485 228 Y HA 0.497 5.043 4.550 -0.006 0.000 0.345 228 Y C 0.750 176.627 175.900 -0.038 0.000 0.998 228 Y CA -0.949 57.096 58.100 -0.092 0.000 1.059 228 Y CB 1.794 40.226 38.460 -0.046 0.000 1.234 228 Y HN 0.520 nan 8.280 nan 0.000 0.461 229 T N 2.885 117.505 114.554 0.109 0.000 2.834 229 T HA 0.129 4.475 4.350 -0.006 0.000 0.298 229 T C 0.295 175.059 174.700 0.107 0.000 0.966 229 T CA -0.435 61.700 62.100 0.060 0.000 1.141 229 T CB 0.014 68.827 68.868 -0.093 0.000 0.905 229 T HN 0.401 nan 8.240 nan 0.000 0.535 230 R N 3.977 124.575 120.500 0.164 0.000 2.441 230 R HA 0.165 4.501 4.340 -0.006 0.000 0.300 230 R C 1.122 177.586 176.300 0.273 0.000 1.284 230 R CA -0.267 55.923 56.100 0.150 0.000 1.069 230 R CB -0.341 29.957 30.300 -0.004 0.000 1.087 230 R HN 0.534 nan 8.270 nan 0.000 0.519 231 V N 2.440 122.462 119.914 0.180 0.000 2.380 231 V HA -0.338 3.778 4.120 -0.006 0.000 0.251 231 V C 2.275 178.496 176.094 0.212 0.000 1.063 231 V CA 2.327 64.740 62.300 0.188 0.000 1.055 231 V CB -0.547 31.326 31.823 0.084 0.000 0.657 231 V HN 0.878 nan 8.190 nan 0.000 0.455 232 S N -0.239 115.556 115.700 0.157 0.000 2.419 232 S HA -0.254 4.213 4.470 -0.006 0.000 0.233 232 S C 1.671 176.241 174.600 -0.049 0.000 1.016 232 S CA 1.682 59.923 58.200 0.068 0.000 0.974 232 S CB -0.614 62.634 63.200 0.081 0.000 0.786 232 S HN 0.726 nan 8.310 nan 0.000 0.492 233 H N -0.493 118.493 119.070 -0.139 0.000 2.539 233 H HA 0.391 4.943 4.556 -0.006 0.000 0.267 233 H C 0.153 175.206 175.328 -0.458 0.000 0.982 233 H CA -0.181 55.652 56.048 -0.358 0.000 1.146 233 H CB -0.179 29.419 29.762 -0.273 0.000 1.382 233 H HN 0.543 nan 8.280 nan 0.000 0.577 234 F N -0.924 119.056 119.950 0.049 0.000 2.688 234 F HA 0.194 4.718 4.527 -0.006 0.000 0.310 234 F C 1.427 177.320 175.800 0.155 0.000 1.098 234 F CA -0.063 58.003 58.000 0.110 0.000 1.228 234 F CB 0.193 39.238 39.000 0.075 0.000 1.042 234 F HN 0.029 nan 8.300 nan 0.000 0.557 235 L N 0.759 122.070 121.223 0.148 0.000 2.043 235 L HA -0.184 4.152 4.340 -0.006 0.000 0.212 235 L C -0.419 176.510 176.870 0.099 0.000 1.075 235 L CA 1.708 56.600 54.840 0.088 0.000 0.752 235 L CB -1.656 40.387 42.059 -0.027 0.000 0.891 235 L HN 0.084 nan 8.230 nan 0.000 0.432 236 P HA -0.213 nan 4.420 nan 0.000 0.216 236 P C 1.223 178.627 177.300 0.173 0.000 1.153 236 P CA 1.289 64.443 63.100 0.090 0.000 0.848 236 P CB -0.098 31.649 31.700 0.078 0.000 0.787 237 W N 0.249 121.619 121.300 0.116 0.000 2.358 237 W HA -0.128 4.528 4.660 -0.007 0.000 0.303 237 W C 1.938 178.559 176.519 0.171 0.000 1.208 237 W CA 1.292 58.759 57.345 0.204 0.000 1.274 237 W CB -0.698 28.948 29.460 0.310 0.000 1.138 237 W HN -0.212 nan 8.180 nan 0.000 0.515 238 I N 0.551 121.326 120.570 0.342 0.000 2.142 238 I HA -0.330 3.836 4.170 -0.006 0.000 0.240 238 I C 2.607 178.605 176.117 -0.199 0.000 1.078 238 I CA 1.648 62.970 61.300 0.036 0.000 1.343 238 I CB -0.670 37.415 38.000 0.142 0.000 1.046 238 I HN -0.051 nan 8.210 nan 0.000 0.405 239 R N 0.646 121.082 120.500 -0.107 0.000 2.081 239 R HA -0.142 4.195 4.340 -0.006 0.000 0.235 239 R C 2.540 178.715 176.300 -0.207 0.000 1.131 239 R CA 1.848 57.854 56.100 -0.156 0.000 0.960 239 R CB -0.460 29.787 30.300 -0.088 0.000 0.856 239 R HN 0.478 nan 8.270 nan 0.000 0.436 240 S N -0.020 115.560 115.700 -0.199 0.000 2.423 240 S HA -0.124 4.343 4.470 -0.006 0.000 0.231 240 S C 1.615 175.938 174.600 -0.461 0.000 1.014 240 S CA 0.835 58.865 58.200 -0.284 0.000 0.965 240 S CB -0.317 62.724 63.200 -0.264 0.000 0.785 240 S HN 0.427 nan 8.310 nan 0.000 0.495 241 H N 1.584 120.339 119.070 -0.524 0.000 2.547 241 H HA 0.165 4.718 4.556 -0.006 0.000 0.272 241 H C 1.238 176.210 175.328 -0.593 0.000 0.971 241 H CA 1.124 56.828 56.048 -0.573 0.000 1.245 241 H CB 0.090 29.331 29.762 -0.868 0.000 1.440 241 H HN 0.629 nan 8.280 nan 0.000 0.540 242 T N 0.000 114.180 114.554 -0.624 0.000 3.816 242 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 242 T CA 0.000 61.568 62.100 -0.887 0.000 1.349 242 T CB 0.000 68.184 68.868 -1.140 0.000 0.612 242 T HN 0.000 nan 8.240 nan 0.000 0.658