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 1arc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVSGScNIDV VcPEGDGRRD IIRAVGAYSK SGTLAcTGSL VNNTANDRKM DATA SEQUENCE YFLTAHHcGM GTASTAASIV VYWNYQNSTc RAPNTPASGA NGDGSMSQTQ DATA SEQUENCE SGSTVKATYA TSDFTLLELN NAANPAFNLF WAGWDRRDQN YPGAIAIHHP DATA SEQUENCE NVAEKRISNS TSPTSFVAWG GGAGTTHLNV QWQPSGGVTE PGSSGSPIYS DATA SEQUENCE PEKRVLGQLH GGPSScSATG TNRSDQYGRV FTSWTGGGAA ASRLSDWLDP DATA SEQUENCE ASTGAQFIDG LDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.134 45.100 0.057 0.000 0.502 2 V N 0.660 120.571 119.914 -0.005 0.000 2.735 2 V HA 0.881 5.000 4.120 -0.002 0.000 0.310 2 V C 0.087 176.169 176.094 -0.020 0.000 1.061 2 V CA 0.127 62.417 62.300 -0.017 0.000 0.913 2 V CB 1.755 33.573 31.823 -0.009 0.000 1.005 2 V HN 1.617 nan 8.190 nan 0.000 0.428 3 S N 2.436 118.118 115.700 -0.030 0.000 2.656 3 S HA 0.757 5.227 4.470 -0.002 0.000 0.273 3 S C -0.016 174.569 174.600 -0.026 0.000 1.168 3 S CA -0.294 57.890 58.200 -0.026 0.000 0.817 3 S CB 1.377 64.554 63.200 -0.039 0.000 1.146 3 S HN 1.336 nan 8.310 nan 0.000 0.475 4 G N 0.880 109.669 108.800 -0.019 0.000 2.321 4 G HA2 0.316 4.275 3.960 -0.002 0.000 0.237 4 G HA3 0.316 4.275 3.960 -0.002 0.000 0.237 4 G C 1.066 175.949 174.900 -0.029 0.000 1.282 4 G CA 0.118 45.207 45.100 -0.018 0.000 0.886 4 G HN 1.510 nan 8.290 nan 0.000 0.528 5 S N 0.426 116.112 115.700 -0.024 0.000 2.469 5 S HA -0.235 4.234 4.470 -0.002 0.000 0.238 5 S C 2.316 176.899 174.600 -0.028 0.000 0.998 5 S CA 1.451 59.635 58.200 -0.026 0.000 0.957 5 S CB -0.854 62.335 63.200 -0.018 0.000 0.764 5 S HN 1.189 nan 8.310 nan 0.000 0.514 6 c N 1.056 119.640 118.600 -0.027 0.000 2.456 6 c HA 0.230 4.799 4.570 -0.002 0.000 0.279 6 c C 1.071 175.134 174.090 -0.046 0.000 1.427 6 c CA -1.252 55.059 56.329 -0.029 0.000 1.778 6 c CB -1.800 40.696 42.510 -0.023 0.000 1.842 6 c HN 0.422 nan 8.230 nan 0.000 0.531 7 N N 1.567 120.234 118.700 -0.055 0.000 2.371 7 N HA 0.396 5.135 4.740 -0.002 0.000 0.243 7 N C -0.606 174.859 175.510 -0.077 0.000 1.287 7 N CA 0.339 53.345 53.050 -0.074 0.000 0.911 7 N CB 0.590 39.023 38.487 -0.090 0.000 1.142 7 N HN 0.484 nan 8.380 nan 0.000 0.451 8 I N 0.616 121.132 120.570 -0.090 0.000 2.418 8 I HA 0.149 4.318 4.170 -0.002 0.000 0.287 8 I C -0.315 175.737 176.117 -0.107 0.000 1.008 8 I CA -0.928 60.324 61.300 -0.080 0.000 1.104 8 I CB 1.595 39.562 38.000 -0.054 0.000 1.264 8 I HN 0.132 nan 8.210 nan 0.000 0.438 9 D N 4.524 124.866 120.400 -0.097 0.000 2.488 9 D HA -0.019 4.620 4.640 -0.002 0.000 0.238 9 D C 1.471 177.716 176.300 -0.091 0.000 1.138 9 D CA 0.082 54.017 54.000 -0.107 0.000 0.873 9 D CB 1.877 42.627 40.800 -0.084 0.000 1.183 9 D HN 0.486 nan 8.370 nan 0.000 0.458 10 V N 1.338 121.190 119.914 -0.103 0.000 2.594 10 V HA -0.210 3.909 4.120 -0.002 0.000 0.253 10 V C 1.899 177.962 176.094 -0.052 0.000 1.069 10 V CA 1.663 63.917 62.300 -0.076 0.000 1.082 10 V CB -0.982 30.793 31.823 -0.079 0.000 0.680 10 V HN 0.495 nan 8.190 nan 0.000 0.469 11 V N -1.904 117.981 119.914 -0.048 0.000 3.141 11 V HA 0.065 4.184 4.120 -0.002 0.000 0.265 11 V C 1.648 177.723 176.094 -0.030 0.000 1.126 11 V CA 0.011 62.291 62.300 -0.033 0.000 1.141 11 V CB -2.039 29.769 31.823 -0.025 0.000 0.743 11 V HN 0.579 nan 8.190 nan 0.000 0.492 12 c N 1.261 119.840 118.600 -0.035 0.000 2.705 12 c HA 0.251 4.820 4.570 -0.002 0.000 0.365 12 c C 0.059 174.135 174.090 -0.024 0.000 1.353 12 c CA -0.124 56.188 56.329 -0.028 0.000 2.339 12 c CB 0.314 42.806 42.510 -0.030 0.000 2.576 12 c HN 0.371 nan 8.230 nan 0.000 0.716 13 P HA -0.080 nan 4.420 nan 0.000 0.221 13 P C 0.853 178.144 177.300 -0.015 0.000 1.145 13 P CA 1.236 64.327 63.100 -0.016 0.000 0.795 13 P CB -0.001 31.693 31.700 -0.011 0.000 0.775 14 E N -0.702 119.489 120.200 -0.015 0.000 2.333 14 E HA -0.058 4.291 4.350 -0.002 0.000 0.198 14 E C 2.122 178.713 176.600 -0.015 0.000 1.007 14 E CA 1.246 57.640 56.400 -0.009 0.000 0.845 14 E CB -1.210 28.487 29.700 -0.005 0.000 0.766 14 E HN 0.276 nan 8.360 nan 0.000 0.507 15 G N 0.224 109.009 108.800 -0.025 0.000 2.712 15 G HA2 -0.089 3.871 3.960 -0.002 0.000 0.212 15 G HA3 -0.089 3.871 3.960 -0.002 0.000 0.212 15 G C 0.015 174.890 174.900 -0.043 0.000 1.142 15 G CA -0.274 44.804 45.100 -0.036 0.000 0.789 15 G HN 0.093 nan 8.290 nan 0.000 0.535 16 D N 0.295 120.675 120.400 -0.033 0.000 2.493 16 D HA 0.363 5.003 4.640 -0.002 0.000 0.240 16 D C 1.482 177.757 176.300 -0.043 0.000 1.142 16 D CA 1.365 55.344 54.000 -0.035 0.000 0.872 16 D CB 0.889 41.674 40.800 -0.025 0.000 1.173 16 D HN 0.233 nan 8.370 nan 0.000 0.467 17 G N 2.549 111.317 108.800 -0.053 0.000 2.205 17 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.261 17 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.261 17 G C 0.985 175.830 174.900 -0.093 0.000 0.980 17 G CA 0.162 45.225 45.100 -0.061 0.000 0.632 17 G HN 0.494 nan 8.290 nan 0.000 0.533 18 R N -0.200 120.237 120.500 -0.106 0.000 2.629 18 R HA 0.385 4.724 4.340 -0.002 0.000 0.386 18 R C 1.902 178.095 176.300 -0.179 0.000 1.071 18 R CA -0.377 55.630 56.100 -0.155 0.000 1.104 18 R CB 0.113 30.338 30.300 -0.125 0.000 1.370 18 R HN 0.212 nan 8.270 nan 0.000 0.574 19 R N 0.963 121.366 120.500 -0.160 0.000 2.328 19 R HA -0.080 4.259 4.340 -0.002 0.000 0.207 19 R C 0.304 176.463 176.300 -0.235 0.000 1.056 19 R CA 1.196 57.206 56.100 -0.150 0.000 1.016 19 R CB 0.037 30.277 30.300 -0.101 0.000 0.872 19 R HN 0.412 nan 8.270 nan 0.000 0.471 20 D N 0.937 121.095 120.400 -0.403 0.000 2.232 20 D HA -0.131 4.508 4.640 -0.002 0.000 0.220 20 D C 2.015 177.840 176.300 -0.791 0.000 0.982 20 D CA 0.646 54.153 54.000 -0.821 0.000 0.892 20 D CB -0.946 39.096 40.800 -1.265 0.000 1.040 20 D HN 0.328 nan 8.370 nan 0.000 0.463 21 I N -0.983 119.213 120.570 -0.623 0.000 2.423 21 I HA -0.156 4.013 4.170 -0.002 0.000 0.254 21 I C 2.352 178.424 176.117 -0.075 0.000 1.151 21 I CA 0.990 62.114 61.300 -0.294 0.000 1.421 21 I CB -0.541 37.081 38.000 -0.629 0.000 1.079 21 I HN -0.131 nan 8.210 nan 0.000 0.431 22 I N 1.248 121.757 120.570 -0.102 0.000 2.264 22 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 22 I C 2.605 178.776 176.117 0.089 0.000 1.111 22 I CA 1.504 62.809 61.300 0.008 0.000 1.382 22 I CB -0.324 37.657 38.000 -0.032 0.000 1.060 22 I HN 0.212 nan 8.210 nan 0.000 0.418 23 R N 0.278 120.811 120.500 0.054 0.000 2.323 23 R HA 0.090 4.429 4.340 -0.002 0.000 0.198 23 R C 1.879 178.270 176.300 0.153 0.000 0.988 23 R CA 0.662 56.822 56.100 0.100 0.000 1.041 23 R CB -0.046 30.285 30.300 0.052 0.000 0.926 23 R HN 0.311 nan 8.270 nan 0.000 0.476 24 A N 0.555 123.526 122.820 0.251 0.000 2.147 24 A HA 0.117 4.436 4.320 -0.002 0.000 0.211 24 A C 0.831 178.676 177.584 0.436 0.000 1.160 24 A CA 0.056 52.267 52.037 0.290 0.000 0.781 24 A CB 0.597 19.842 19.000 0.410 0.000 0.842 24 A HN 0.002 nan 8.150 nan 0.000 0.475 25 V N 0.478 120.659 119.914 0.446 0.000 2.546 25 V HA 0.592 4.711 4.120 -0.002 0.000 0.284 25 V C 0.654 177.138 176.094 0.650 0.000 1.050 25 V CA 0.189 62.788 62.300 0.499 0.000 0.981 25 V CB 1.029 33.071 31.823 0.365 0.000 0.990 25 V HN 0.404 nan 8.190 nan 0.000 0.474 26 G N 2.410 111.571 108.800 0.601 0.000 2.605 26 G HA2 0.773 4.732 3.960 -0.002 0.000 0.296 26 G HA3 0.773 4.732 3.960 -0.002 0.000 0.296 26 G C -0.952 174.085 174.900 0.229 0.000 1.304 26 G CA -0.313 44.971 45.100 0.308 0.000 0.941 26 G HN 1.037 nan 8.290 nan 0.000 0.475 27 A N -0.287 122.449 122.820 -0.141 0.000 2.311 27 A HA 0.953 5.272 4.320 -0.002 0.000 0.334 27 A C -0.933 176.716 177.584 0.108 0.000 1.139 27 A CA -0.679 51.243 52.037 -0.191 0.000 0.830 27 A CB 1.054 19.701 19.000 -0.588 0.000 1.234 27 A HN 1.731 nan 8.150 nan 0.000 0.483 28 Y N -0.769 119.559 120.300 0.046 0.000 2.625 28 Y HA 0.747 5.311 4.550 0.023 0.000 0.338 28 Y C -0.252 175.696 175.900 0.081 0.000 1.123 28 Y CA -0.695 57.435 58.100 0.051 0.000 1.046 28 Y CB 0.917 39.352 38.460 -0.041 0.000 1.299 28 Y HN 0.850 nan 8.280 nan 0.000 0.464 29 S N 1.392 117.273 115.700 0.301 0.000 2.578 29 S HA 0.655 5.125 4.470 -0.002 0.000 0.301 29 S C -1.193 173.534 174.600 0.212 0.000 1.091 29 S CA -0.975 57.328 58.200 0.172 0.000 1.032 29 S CB 1.955 65.259 63.200 0.172 0.000 1.064 29 S HN 0.925 nan 8.310 nan 0.000 0.508 30 K N 1.123 121.597 120.400 0.124 0.000 2.376 30 K HA 0.448 4.767 4.320 -0.002 0.000 0.257 30 K C -0.429 176.195 176.600 0.040 0.000 0.939 30 K CA -0.392 55.953 56.287 0.098 0.000 0.809 30 K CB 1.021 33.582 32.500 0.103 0.000 1.121 30 K HN 0.839 nan 8.250 nan 0.000 0.425 31 S N 2.736 118.449 115.700 0.021 0.000 3.427 31 S HA -0.230 4.239 4.470 -0.002 0.000 0.373 31 S C 0.964 175.568 174.600 0.007 0.000 0.973 31 S CA 1.009 59.212 58.200 0.005 0.000 1.218 31 S CB -1.832 61.368 63.200 -0.001 0.000 0.912 31 S HN 1.256 nan 8.310 nan 0.000 0.483 32 G N -0.445 108.363 108.800 0.015 0.000 2.317 32 G HA2 -0.270 3.690 3.960 -0.002 0.000 0.227 32 G HA3 -0.270 3.690 3.960 -0.002 0.000 0.227 32 G C 0.257 175.166 174.900 0.016 0.000 1.042 32 G CA 0.496 45.605 45.100 0.014 0.000 0.623 32 G HN 1.804 nan 8.290 nan 0.000 0.509 33 T N 0.659 115.218 114.554 0.009 0.000 2.829 33 T HA 0.671 5.020 4.350 -0.002 0.000 0.282 33 T C 0.601 175.293 174.700 -0.014 0.000 0.990 33 T CA -0.660 61.436 62.100 -0.007 0.000 1.028 33 T CB 1.248 70.108 68.868 -0.014 0.000 0.951 33 T HN 0.669 nan 8.240 nan 0.000 0.460 34 L N 3.572 124.769 121.223 -0.043 0.000 2.601 34 L HA 0.298 4.637 4.340 -0.002 0.000 0.277 34 L C 1.203 178.012 176.870 -0.102 0.000 1.219 34 L CA 0.248 55.038 54.840 -0.082 0.000 0.915 34 L CB 0.178 42.169 42.059 -0.115 0.000 1.160 34 L HN 1.041 nan 8.230 nan 0.000 0.494 35 A N 2.471 125.176 122.820 -0.191 0.000 1.935 35 A HA 0.360 4.679 4.320 -0.002 0.000 0.202 35 A C 0.451 177.828 177.584 -0.345 0.000 1.772 35 A CA 0.232 52.128 52.037 -0.236 0.000 1.013 35 A CB 0.312 19.191 19.000 -0.203 0.000 1.077 35 A HN 0.706 nan 8.150 nan 0.000 0.565 36 c N -2.758 115.411 118.600 -0.719 0.000 3.258 36 c HA 0.729 5.298 4.570 -0.002 0.000 0.376 36 c C -0.424 173.354 174.090 -0.519 0.000 1.869 36 c CA -0.346 55.656 56.329 -0.545 0.000 1.189 36 c CB 1.310 43.538 42.510 -0.471 0.000 2.230 36 c HN 0.456 nan 8.230 nan 0.000 0.432 37 T N 0.076 114.550 114.554 -0.133 0.000 2.912 37 T HA 0.790 5.139 4.350 -0.002 0.000 0.288 37 T C -0.077 174.751 174.700 0.214 0.000 1.030 37 T CA -0.164 62.014 62.100 0.130 0.000 1.020 37 T CB 1.753 70.751 68.868 0.218 0.000 1.056 37 T HN 1.173 nan 8.240 nan 0.000 0.480 38 G N 0.380 109.257 108.800 0.128 0.000 2.687 38 G HA2 0.742 4.701 3.960 -0.002 0.000 0.291 38 G HA3 0.742 4.701 3.960 -0.002 0.000 0.291 38 G C -1.291 173.297 174.900 -0.519 0.000 1.420 38 G CA -0.643 44.109 45.100 -0.581 0.000 0.796 38 G HN 1.080 nan 8.290 nan 0.000 0.485 39 S N -1.352 113.940 115.700 -0.681 0.000 2.567 39 S HA 0.641 5.110 4.470 -0.002 0.000 0.270 39 S C -1.145 173.529 174.600 0.123 0.000 1.152 39 S CA -0.852 57.352 58.200 0.007 0.000 0.835 39 S CB 1.110 64.419 63.200 0.182 0.000 1.115 39 S HN 0.690 nan 8.310 nan 0.000 0.459 40 L N 1.902 123.328 121.223 0.338 0.000 2.350 40 L HA 0.729 5.068 4.340 -0.002 0.000 0.275 40 L C -0.132 176.931 176.870 0.322 0.000 1.099 40 L CA -0.931 54.089 54.840 0.299 0.000 0.808 40 L CB 1.390 43.412 42.059 -0.061 0.000 1.149 40 L HN 0.729 nan 8.230 nan 0.000 0.442 41 V N -0.743 119.434 119.914 0.438 0.000 2.735 41 V HA 0.554 4.673 4.120 -0.002 0.000 0.310 41 V C -0.370 176.083 176.094 0.600 0.000 1.061 41 V CA -0.929 61.674 62.300 0.504 0.000 0.913 41 V CB 1.741 33.858 31.823 0.490 0.000 1.005 41 V HN 0.750 nan 8.190 nan 0.000 0.428 42 N N 2.796 121.796 118.700 0.500 0.000 2.347 42 N HA 0.468 5.207 4.740 -0.002 0.000 0.253 42 N C -0.461 175.354 175.510 0.510 0.000 1.274 42 N CA 0.079 53.345 53.050 0.360 0.000 0.941 42 N CB 1.100 39.666 38.487 0.131 0.000 1.200 42 N HN 1.176 nan 8.380 nan 0.000 0.514 43 N N -3.216 115.707 118.700 0.372 0.000 2.525 43 N HA 0.211 4.950 4.740 -0.002 0.000 0.270 43 N C 0.154 175.825 175.510 0.268 0.000 1.321 43 N CA -0.403 52.934 53.050 0.479 0.000 0.797 43 N CB 0.714 39.508 38.487 0.512 0.000 1.529 43 N HN 0.409 nan 8.380 nan 0.000 0.491 44 T N -3.577 111.158 114.554 0.302 0.000 3.025 44 T HA -0.076 4.273 4.350 -0.002 0.000 0.270 44 T C 1.397 176.152 174.700 0.091 0.000 1.126 44 T CA 0.974 63.171 62.100 0.162 0.000 1.105 44 T CB -0.583 68.400 68.868 0.191 0.000 0.884 44 T HN 0.673 nan 8.240 nan 0.000 0.522 45 A N 1.465 124.344 122.820 0.099 0.000 2.218 45 A HA 0.223 4.542 4.320 -0.002 0.000 0.209 45 A C 1.071 178.646 177.584 -0.014 0.000 1.168 45 A CA 0.002 52.063 52.037 0.040 0.000 0.804 45 A CB -0.448 18.581 19.000 0.049 0.000 0.834 45 A HN 0.535 nan 8.150 nan 0.000 0.482 46 N N 0.643 119.327 118.700 -0.028 0.000 2.716 46 N HA -0.186 4.553 4.740 -0.002 0.000 0.250 46 N C -0.231 175.173 175.510 -0.176 0.000 1.033 46 N CA 1.295 54.280 53.050 -0.108 0.000 0.727 46 N CB -0.819 37.612 38.487 -0.092 0.000 0.950 46 N HN 0.883 nan 8.380 nan 0.000 0.541 47 D N -1.179 119.111 120.400 -0.184 0.000 2.369 47 D HA 0.065 4.704 4.640 -0.002 0.000 0.211 47 D C 0.565 176.649 176.300 -0.360 0.000 1.077 47 D CA -0.077 53.792 54.000 -0.218 0.000 0.842 47 D CB 0.165 40.893 40.800 -0.121 0.000 0.947 47 D HN 0.346 nan 8.370 nan 0.000 0.509 48 R N -0.408 119.727 120.500 -0.607 0.000 3.776 48 R HA -0.146 4.193 4.340 -0.002 0.000 0.312 48 R C -0.339 175.699 176.300 -0.436 0.000 1.181 48 R CA 0.610 56.073 56.100 -1.061 0.000 0.836 48 R CB -2.020 27.583 30.300 -1.162 0.000 1.324 48 R HN 0.270 nan 8.270 nan 0.000 0.501 49 K N 0.977 121.192 120.400 -0.309 0.000 2.469 49 K HA 0.016 4.335 4.320 -0.002 0.000 0.274 49 K C 1.056 177.634 176.600 -0.037 0.000 0.983 49 K CA 0.288 56.400 56.287 -0.292 0.000 0.974 49 K CB 0.258 32.326 32.500 -0.721 0.000 0.913 49 K HN 0.018 nan 8.250 nan 0.000 0.493 50 M N 3.695 123.314 119.600 0.033 0.000 3.742 50 M HA 0.054 4.533 4.480 -0.002 0.000 0.197 50 M C -0.908 175.561 176.300 0.281 0.000 1.417 50 M CA 0.032 55.485 55.300 0.255 0.000 1.653 50 M CB -1.169 31.554 32.600 0.205 0.000 1.079 50 M HN 0.268 nan 8.290 nan 0.000 0.558 51 Y N 0.684 121.195 120.300 0.352 0.000 2.584 51 Y HA 0.143 4.692 4.550 -0.003 0.000 0.351 51 Y C -0.189 175.923 175.900 0.353 0.000 1.030 51 Y CA -0.610 57.659 58.100 0.281 0.000 1.332 51 Y CB -0.211 38.407 38.460 0.264 0.000 1.148 51 Y HN 0.228 nan 8.280 nan 0.000 0.528 52 F N 5.792 125.913 119.950 0.285 0.000 2.325 52 F HA 0.400 4.923 4.527 -0.008 0.000 0.369 52 F C -0.972 174.908 175.800 0.133 0.000 1.095 52 F CA -1.402 56.713 58.000 0.191 0.000 1.082 52 F CB 0.489 39.560 39.000 0.118 0.000 1.289 52 F HN 0.316 nan 8.300 nan 0.000 0.462 53 L N 5.925 127.103 121.223 -0.076 0.000 2.331 53 L HA 0.563 4.902 4.340 -0.002 0.000 0.278 53 L C -0.095 176.659 176.870 -0.194 0.000 1.106 53 L CA 0.726 55.532 54.840 -0.057 0.000 0.824 53 L CB 1.017 43.081 42.059 0.009 0.000 1.142 53 L HN 0.709 nan 8.230 nan 0.000 0.443 54 T N 3.156 117.678 114.554 -0.054 0.000 2.647 54 T HA 0.823 5.172 4.350 -0.002 0.000 0.295 54 T C -1.364 173.355 174.700 0.031 0.000 1.126 54 T CA -0.096 61.988 62.100 -0.026 0.000 1.040 54 T CB 1.179 70.063 68.868 0.027 0.000 1.472 54 T HN 0.860 nan 8.240 nan 0.000 0.500 55 A N 0.302 123.118 122.820 -0.006 0.000 2.301 55 A HA 0.538 4.857 4.320 -0.002 0.000 0.312 55 A C 0.594 178.105 177.584 -0.122 0.000 1.182 55 A CA -0.066 51.927 52.037 -0.072 0.000 0.826 55 A CB 0.384 19.284 19.000 -0.168 0.000 1.134 55 A HN 1.071 nan 8.150 nan 0.000 0.501 56 H N 1.654 120.605 119.070 -0.198 0.000 2.319 56 H HA -0.233 4.324 4.556 0.002 0.000 0.299 56 H C 1.903 177.132 175.328 -0.164 0.000 1.092 56 H CA 2.810 58.734 56.048 -0.206 0.000 1.302 56 H CB -0.105 29.504 29.762 -0.256 0.000 1.373 56 H HN 0.918 nan 8.280 nan 0.000 0.497 57 H N -1.392 117.576 119.070 -0.170 0.000 2.543 57 H HA -0.079 4.469 4.556 -0.014 0.000 0.286 57 H C 1.564 176.818 175.328 -0.124 0.000 1.037 57 H CA 1.214 57.164 56.048 -0.163 0.000 1.250 57 H CB -1.043 28.645 29.762 -0.123 0.000 1.373 57 H HN 0.442 nan 8.280 nan 0.000 0.580 58 c N 0.942 119.249 118.600 -0.488 0.000 2.500 58 c HA 0.214 4.783 4.570 -0.002 0.000 0.273 58 c C 1.845 175.859 174.090 -0.127 0.000 1.428 58 c CA 0.709 56.869 56.329 -0.282 0.000 1.766 58 c CB -1.061 41.341 42.510 -0.180 0.000 1.817 58 c HN 0.907 nan 8.230 nan 0.000 0.543 59 G N 1.097 109.782 108.800 -0.191 0.000 2.272 59 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.280 59 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.280 59 G C 0.287 175.114 174.900 -0.121 0.000 1.067 59 G CA 0.432 45.422 45.100 -0.183 0.000 0.902 59 G HN 0.422 nan 8.290 nan 0.000 0.500 60 M N 0.018 119.548 119.600 -0.116 0.000 2.333 60 M HA 0.239 4.718 4.480 -0.002 0.000 0.257 60 M C 2.015 178.247 176.300 -0.113 0.000 1.078 60 M CA 0.571 55.816 55.300 -0.092 0.000 1.005 60 M CB 0.230 32.769 32.600 -0.100 0.000 1.444 60 M HN 0.419 nan 8.290 nan 0.000 0.496 61 G N 1.926 110.640 108.800 -0.145 0.000 3.094 61 G HA2 0.041 4.000 3.960 -0.002 0.000 0.208 61 G HA3 0.041 4.000 3.960 -0.002 0.000 0.208 61 G C 0.580 175.430 174.900 -0.084 0.000 1.189 61 G CA 0.506 45.535 45.100 -0.117 0.000 0.856 61 G HN 0.482 nan 8.290 nan 0.000 0.510 62 T N -4.819 109.687 114.554 -0.080 0.000 2.907 62 T HA 0.655 5.004 4.350 -0.002 0.000 0.292 62 T C 1.343 176.011 174.700 -0.053 0.000 1.043 62 T CA 0.180 62.246 62.100 -0.057 0.000 1.003 62 T CB 1.969 70.807 68.868 -0.050 0.000 1.084 62 T HN 0.133 nan 8.240 nan 0.000 0.483 63 A N 1.937 124.731 122.820 -0.042 0.000 1.883 63 A HA -0.059 4.261 4.320 -0.002 0.000 0.217 63 A C 2.613 180.173 177.584 -0.039 0.000 1.186 63 A CA 2.603 54.616 52.037 -0.039 0.000 0.624 63 A CB -1.459 17.524 19.000 -0.028 0.000 0.822 63 A HN 1.344 nan 8.150 nan 0.000 0.444 64 S N -0.411 115.268 115.700 -0.035 0.000 2.406 64 S HA -0.147 4.322 4.470 -0.002 0.000 0.228 64 S C 1.988 176.566 174.600 -0.037 0.000 1.020 64 S CA 2.087 60.268 58.200 -0.032 0.000 0.965 64 S CB -1.025 62.160 63.200 -0.025 0.000 0.798 64 S HN 0.794 nan 8.310 nan 0.000 0.488 65 T N -0.980 113.548 114.554 -0.043 0.000 2.978 65 T HA 0.376 4.725 4.350 -0.002 0.000 0.262 65 T C 2.012 176.678 174.700 -0.057 0.000 1.063 65 T CA 0.744 62.818 62.100 -0.043 0.000 1.140 65 T CB -0.675 68.166 68.868 -0.044 0.000 0.886 65 T HN 0.495 nan 8.240 nan 0.000 0.470 66 A N 1.688 124.467 122.820 -0.069 0.000 1.969 66 A HA 0.437 4.756 4.320 -0.002 0.000 0.218 66 A C 2.729 180.260 177.584 -0.089 0.000 1.169 66 A CA 1.473 53.455 52.037 -0.092 0.000 0.635 66 A CB -1.221 17.726 19.000 -0.087 0.000 0.810 66 A HN 0.700 nan 8.150 nan 0.000 0.445 67 A N 0.333 123.113 122.820 -0.067 0.000 1.972 67 A HA -0.078 4.241 4.320 -0.002 0.000 0.219 67 A C 2.441 179.987 177.584 -0.064 0.000 1.169 67 A CA 2.095 54.096 52.037 -0.060 0.000 0.635 67 A CB -0.845 18.129 19.000 -0.043 0.000 0.810 67 A HN 1.016 nan 8.150 nan 0.000 0.446 68 S N -0.775 114.891 115.700 -0.058 0.000 2.481 68 S HA 0.066 4.535 4.470 -0.002 0.000 0.231 68 S C 0.817 175.382 174.600 -0.058 0.000 0.996 68 S CA 0.048 58.219 58.200 -0.048 0.000 0.942 68 S CB -0.698 62.485 63.200 -0.028 0.000 0.768 68 S HN 0.487 nan 8.310 nan 0.000 0.520 69 I N 2.357 122.871 120.570 -0.092 0.000 2.815 69 I HA 0.107 4.277 4.170 -0.002 0.000 0.291 69 I C -1.018 174.996 176.117 -0.172 0.000 1.209 69 I CA 0.039 61.264 61.300 -0.126 0.000 1.431 69 I CB 0.773 38.621 38.000 -0.253 0.000 1.351 69 I HN 0.061 nan 8.210 nan 0.000 0.585 70 V N 8.002 127.812 119.914 -0.175 0.000 2.483 70 V HA 0.321 4.440 4.120 -0.002 0.000 0.297 70 V C -0.263 175.509 176.094 -0.538 0.000 1.027 70 V CA -0.627 61.458 62.300 -0.358 0.000 0.855 70 V CB 1.589 33.214 31.823 -0.329 0.000 0.995 70 V HN 0.428 nan 8.190 nan 0.000 0.424 71 V N 5.332 124.805 119.914 -0.736 0.000 2.472 71 V HA 0.500 4.619 4.120 -0.002 0.000 0.290 71 V C -1.032 174.361 176.094 -1.168 0.000 1.037 71 V CA -0.678 61.088 62.300 -0.889 0.000 0.908 71 V CB 1.600 32.743 31.823 -1.134 0.000 0.985 71 V HN 0.762 nan 8.190 nan 0.000 0.454 72 Y N 2.405 122.323 120.300 -0.637 0.000 2.328 72 Y HA 0.494 5.045 4.550 0.001 0.000 0.333 72 Y C -0.300 175.344 175.900 -0.426 0.000 0.958 72 Y CA -0.618 57.186 58.100 -0.493 0.000 1.167 72 Y CB 1.045 39.276 38.460 -0.383 0.000 1.151 72 Y HN 0.607 nan 8.280 nan 0.000 0.470 73 W N 2.198 123.423 121.300 -0.125 0.000 2.516 73 W HA 0.390 5.055 4.660 0.009 0.000 0.343 73 W C 0.242 176.761 176.519 -0.000 0.000 1.094 73 W CA -0.889 56.395 57.345 -0.101 0.000 1.250 73 W CB 0.818 30.057 29.460 -0.368 0.000 1.308 73 W HN 0.635 nan 8.180 nan 0.000 0.588 74 N N 0.739 119.660 118.700 0.370 0.000 2.721 74 N HA -0.318 4.421 4.740 -0.002 0.000 0.249 74 N C -1.109 174.578 175.510 0.295 0.000 1.072 74 N CA 0.137 53.347 53.050 0.266 0.000 0.710 74 N CB -1.416 37.183 38.487 0.187 0.000 0.993 74 N HN 0.379 nan 8.380 nan 0.000 0.547 75 Y N 2.763 123.181 120.300 0.197 0.000 2.535 75 Y HA 0.301 4.844 4.550 -0.013 0.000 0.349 75 Y C 0.019 176.029 175.900 0.183 0.000 0.992 75 Y CA -0.622 57.568 58.100 0.151 0.000 1.248 75 Y CB -0.063 38.447 38.460 0.083 0.000 1.124 75 Y HN 0.204 nan 8.280 nan 0.000 0.520 76 Q N 3.306 123.111 119.800 0.009 0.000 2.522 76 Q HA 0.282 4.621 4.340 -0.002 0.000 0.285 76 Q C -1.651 174.303 176.000 -0.076 0.000 0.982 76 Q CA -1.185 54.544 55.803 -0.123 0.000 0.805 76 Q CB 1.317 30.023 28.738 -0.053 0.000 1.457 76 Q HN 0.554 nan 8.270 nan 0.000 0.394 77 N N 0.425 119.060 118.700 -0.108 0.000 2.454 77 N HA -0.034 4.705 4.740 -0.002 0.000 0.254 77 N C 1.043 176.538 175.510 -0.026 0.000 1.228 77 N CA 1.107 54.121 53.050 -0.061 0.000 0.900 77 N CB 1.011 39.454 38.487 -0.074 0.000 1.089 77 N HN 0.704 nan 8.380 nan 0.000 0.449 78 S N 0.747 116.444 115.700 -0.005 0.000 2.428 78 S HA -0.052 4.417 4.470 -0.002 0.000 0.230 78 S C 0.921 175.519 174.600 -0.003 0.000 1.014 78 S CA 0.690 58.893 58.200 0.005 0.000 0.957 78 S CB -0.022 63.187 63.200 0.015 0.000 0.784 78 S HN 0.565 nan 8.310 nan 0.000 0.499 79 T N 0.175 114.722 114.554 -0.011 0.000 2.906 79 T HA 0.416 4.765 4.350 -0.002 0.000 0.295 79 T C -0.808 173.878 174.700 -0.023 0.000 1.061 79 T CA -0.675 61.417 62.100 -0.014 0.000 1.000 79 T CB 1.561 70.424 68.868 -0.009 0.000 1.103 79 T HN 0.385 nan 8.240 nan 0.000 0.486 80 c N 5.312 123.898 118.600 -0.022 0.000 2.555 80 c HA 0.510 5.079 4.570 -0.002 0.000 0.385 80 c C 0.509 174.583 174.090 -0.026 0.000 1.296 80 c CA -0.481 55.832 56.329 -0.028 0.000 1.757 80 c CB -1.728 40.768 42.510 -0.024 0.000 2.445 80 c HN 0.827 nan 8.230 nan 0.000 0.571 81 R N 5.174 125.655 120.500 -0.033 0.000 2.254 81 R HA 0.507 4.846 4.340 -0.002 0.000 0.318 81 R C 0.356 176.638 176.300 -0.029 0.000 1.031 81 R CA -0.150 55.932 56.100 -0.030 0.000 0.905 81 R CB 0.980 31.259 30.300 -0.035 0.000 1.050 81 R HN 0.886 nan 8.270 nan 0.000 0.456 82 A N 6.089 128.896 122.820 -0.022 0.000 2.545 82 A HA 0.179 4.498 4.320 -0.002 0.000 0.253 82 A C -1.993 175.578 177.584 -0.021 0.000 1.074 82 A CA -1.029 50.997 52.037 -0.019 0.000 0.760 82 A CB -0.353 18.639 19.000 -0.013 0.000 1.005 82 A HN 0.413 nan 8.150 nan 0.000 0.506 83 P HA 0.096 nan 4.420 nan 0.000 0.269 83 P C 0.062 177.353 177.300 -0.016 0.000 1.215 83 P CA -0.014 63.072 63.100 -0.024 0.000 0.780 83 P CB 0.295 31.981 31.700 -0.024 0.000 0.898 84 N N -1.875 116.815 118.700 -0.016 0.000 2.776 84 N HA -0.121 4.619 4.740 -0.002 0.000 0.250 84 N C -0.256 175.248 175.510 -0.009 0.000 1.112 84 N CA 1.566 54.610 53.050 -0.010 0.000 0.733 84 N CB -1.845 36.639 38.487 -0.005 0.000 1.097 84 N HN 0.698 nan 8.380 nan 0.000 0.558 85 T N -4.436 110.111 114.554 -0.012 0.000 2.906 85 T HA 0.593 4.942 4.350 -0.002 0.000 0.295 85 T C -2.129 172.564 174.700 -0.012 0.000 1.061 85 T CA -1.612 60.481 62.100 -0.011 0.000 1.000 85 T CB 3.188 72.049 68.868 -0.011 0.000 1.103 85 T HN -0.348 nan 8.240 nan 0.000 0.486 86 P HA -0.031 nan 4.420 nan 0.000 0.217 86 P C 1.608 178.900 177.300 -0.013 0.000 1.148 86 P CA 1.495 64.588 63.100 -0.010 0.000 0.828 86 P CB -0.288 31.408 31.700 -0.008 0.000 0.783 87 A N -0.650 122.161 122.820 -0.014 0.000 1.972 87 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 87 A C 2.528 180.099 177.584 -0.023 0.000 1.169 87 A CA 2.062 54.090 52.037 -0.016 0.000 0.635 87 A CB -1.532 17.458 19.000 -0.015 0.000 0.810 87 A HN 0.227 nan 8.150 nan 0.000 0.446 88 S N -0.813 114.872 115.700 -0.025 0.000 2.406 88 S HA 0.023 4.492 4.470 -0.002 0.000 0.228 88 S C 1.789 176.368 174.600 -0.035 0.000 1.020 88 S CA 1.303 59.483 58.200 -0.035 0.000 0.965 88 S CB -0.370 62.809 63.200 -0.035 0.000 0.798 88 S HN 0.683 nan 8.310 nan 0.000 0.488 89 G N 0.186 108.971 108.800 -0.026 0.000 2.985 89 G HA2 0.506 4.465 3.960 -0.002 0.000 0.209 89 G HA3 0.506 4.465 3.960 -0.002 0.000 0.209 89 G C 0.306 175.194 174.900 -0.020 0.000 1.165 89 G CA 0.395 45.482 45.100 -0.023 0.000 0.776 89 G HN 0.643 nan 8.290 nan 0.000 0.541 90 A N 0.249 123.056 122.820 -0.021 0.000 2.257 90 A HA 0.541 4.860 4.320 -0.002 0.000 0.289 90 A C 0.268 177.841 177.584 -0.018 0.000 1.095 90 A CA -0.621 51.406 52.037 -0.016 0.000 0.836 90 A CB 0.316 19.308 19.000 -0.014 0.000 1.111 90 A HN 0.193 nan 8.150 nan 0.000 0.497 91 N N -0.055 118.638 118.700 -0.011 0.000 2.412 91 N HA 0.317 5.056 4.740 -0.002 0.000 0.258 91 N C 0.459 175.964 175.510 -0.009 0.000 1.236 91 N CA 1.165 54.211 53.050 -0.007 0.000 0.882 91 N CB 0.529 39.016 38.487 0.001 0.000 1.066 91 N HN 0.778 nan 8.380 nan 0.000 0.465 92 G N 1.406 110.198 108.800 -0.013 0.000 2.588 92 G HA2 0.127 4.086 3.960 -0.002 0.000 0.281 92 G HA3 0.127 4.086 3.960 -0.002 0.000 0.281 92 G C 0.029 174.935 174.900 0.011 0.000 1.236 92 G CA -0.302 44.786 45.100 -0.021 0.000 0.969 92 G HN 0.786 nan 8.290 nan 0.000 0.504 93 D N -1.387 119.021 120.400 0.014 0.000 2.462 93 D HA 0.185 4.824 4.640 -0.002 0.000 0.221 93 D C 1.106 177.451 176.300 0.075 0.000 1.173 93 D CA -0.199 53.824 54.000 0.039 0.000 0.831 93 D CB -0.168 40.646 40.800 0.023 0.000 1.001 93 D HN 0.522 nan 8.370 nan 0.000 0.499 94 G N 0.098 108.962 108.800 0.106 0.000 2.414 94 G HA2 0.281 4.240 3.960 -0.002 0.000 0.236 94 G HA3 0.281 4.240 3.960 -0.002 0.000 0.236 94 G C -0.161 174.925 174.900 0.310 0.000 1.293 94 G CA -0.254 44.979 45.100 0.221 0.000 0.869 94 G HN 0.214 nan 8.290 nan 0.000 0.556 95 S N 1.308 117.161 115.700 0.254 0.000 2.508 95 S HA 0.432 4.902 4.470 -0.002 0.000 0.284 95 S C 0.823 175.452 174.600 0.048 0.000 1.192 95 S CA -0.758 57.516 58.200 0.123 0.000 1.070 95 S CB 0.697 63.955 63.200 0.097 0.000 1.004 95 S HN 0.438 nan 8.310 nan 0.000 0.493 96 M N 4.103 123.623 119.600 -0.134 0.000 2.771 96 M HA 0.133 4.612 4.480 -0.002 0.000 0.341 96 M C 1.112 177.418 176.300 0.010 0.000 1.226 96 M CA -0.242 54.909 55.300 -0.248 0.000 0.955 96 M CB 0.314 32.538 32.600 -0.627 0.000 1.318 96 M HN 0.776 nan 8.290 nan 0.000 0.514 97 S N -1.335 114.384 115.700 0.031 0.000 2.535 97 S HA 0.132 4.601 4.470 -0.002 0.000 0.214 97 S C 0.616 175.250 174.600 0.057 0.000 0.980 97 S CA -0.273 57.958 58.200 0.053 0.000 0.907 97 S CB 0.091 63.323 63.200 0.053 0.000 0.790 97 S HN 0.516 nan 8.310 nan 0.000 0.510 98 Q N 2.798 122.606 119.800 0.013 0.000 2.456 98 Q HA 0.381 4.721 4.340 -0.002 0.000 0.234 98 Q C -0.375 175.436 176.000 -0.314 0.000 1.061 98 Q CA -0.248 55.476 55.803 -0.131 0.000 0.896 98 Q CB 1.014 29.601 28.738 -0.253 0.000 1.233 98 Q HN 0.621 nan 8.270 nan 0.000 0.506 99 T N -0.425 114.017 114.554 -0.187 0.000 2.887 99 T HA 0.658 5.007 4.350 -0.002 0.000 0.292 99 T C -0.810 173.857 174.700 -0.055 0.000 1.087 99 T CA -0.891 61.028 62.100 -0.302 0.000 1.009 99 T CB 2.139 70.783 68.868 -0.373 0.000 1.203 99 T HN 0.548 nan 8.240 nan 0.000 0.518 100 Q N -0.200 119.487 119.800 -0.187 0.000 2.435 100 Q HA 0.692 5.031 4.340 -0.002 0.000 0.282 100 Q C -1.563 174.322 176.000 -0.192 0.000 1.020 100 Q CA -1.071 54.711 55.803 -0.036 0.000 0.820 100 Q CB 2.016 30.858 28.738 0.173 0.000 1.436 100 Q HN 0.926 nan 8.270 nan 0.000 0.395 101 S N -0.137 115.489 115.700 -0.123 0.000 2.569 101 S HA 0.937 5.406 4.470 -0.002 0.000 0.280 101 S C 0.048 174.581 174.600 -0.111 0.000 1.111 101 S CA -0.333 57.773 58.200 -0.156 0.000 0.887 101 S CB 1.569 64.687 63.200 -0.137 0.000 1.095 101 S HN 1.792 nan 8.310 nan 0.000 0.476 102 G N 0.591 109.314 108.800 -0.128 0.000 2.777 102 G HA2 0.402 4.361 3.960 -0.002 0.000 0.686 102 G HA3 0.402 4.361 3.960 -0.002 0.000 0.686 102 G C -0.405 174.432 174.900 -0.105 0.000 1.177 102 G CA -0.188 44.853 45.100 -0.098 0.000 0.775 102 G HN 2.345 nan 8.290 nan 0.000 0.613 103 S N -0.727 114.917 115.700 -0.094 0.000 2.611 103 S HA 0.969 5.438 4.470 -0.002 0.000 0.268 103 S C -0.349 174.213 174.600 -0.064 0.000 1.156 103 S CA 0.456 58.607 58.200 -0.082 0.000 0.817 103 S CB 1.962 65.091 63.200 -0.118 0.000 1.122 103 S HN 2.556 nan 8.310 nan 0.000 0.466 104 T N -1.304 113.220 114.554 -0.051 0.000 2.907 104 T HA 0.740 5.089 4.350 -0.002 0.000 0.292 104 T C -0.631 174.024 174.700 -0.076 0.000 1.043 104 T CA -0.819 61.248 62.100 -0.054 0.000 1.003 104 T CB 1.203 70.049 68.868 -0.036 0.000 1.084 104 T HN 0.947 nan 8.240 nan 0.000 0.483 105 V N 3.726 123.584 119.914 -0.094 0.000 2.432 105 V HA 0.338 4.457 4.120 -0.002 0.000 0.275 105 V C 0.938 176.904 176.094 -0.212 0.000 1.043 105 V CA -0.698 61.524 62.300 -0.130 0.000 0.925 105 V CB 0.952 32.713 31.823 -0.102 0.000 0.985 105 V HN 0.876 nan 8.190 nan 0.000 0.466 106 K N 2.976 123.163 120.400 -0.356 0.000 2.141 106 K HA 0.503 4.822 4.320 -0.002 0.000 0.202 106 K C 0.509 176.795 176.600 -0.523 0.000 1.045 106 K CA 1.125 56.949 56.287 -0.772 0.000 0.971 106 K CB 0.513 32.169 32.500 -1.406 0.000 0.795 106 K HN 0.796 nan 8.250 nan 0.000 0.459 107 A N 0.015 122.649 122.820 -0.311 0.000 2.608 107 A HA 0.572 4.891 4.320 -0.002 0.000 0.292 107 A C -1.274 176.172 177.584 -0.230 0.000 1.066 107 A CA -0.385 51.590 52.037 -0.102 0.000 0.676 107 A CB 1.820 20.909 19.000 0.149 0.000 1.277 107 A HN -0.029 nan 8.150 nan 0.000 0.413 108 T N -0.239 114.101 114.554 -0.357 0.000 3.012 108 T HA 0.586 4.935 4.350 -0.002 0.000 0.330 108 T C -2.459 171.929 174.700 -0.519 0.000 1.321 108 T CA -0.155 61.621 62.100 -0.540 0.000 1.067 108 T CB 1.173 69.965 68.868 -0.127 0.000 1.235 108 T HN 1.623 nan 8.240 nan 0.000 0.479 109 Y N 3.006 122.729 120.300 -0.962 0.000 2.348 109 Y HA 0.602 5.152 4.550 -0.000 0.000 0.321 109 Y C 0.338 175.800 175.900 -0.730 0.000 1.163 109 Y CA -0.334 57.363 58.100 -0.672 0.000 1.070 109 Y CB 1.172 39.420 38.460 -0.352 0.000 1.250 109 Y HN 0.695 nan 8.280 nan 0.000 0.425 110 A N 3.022 125.182 122.820 -1.100 0.000 1.930 110 A HA -0.071 4.249 4.320 -0.002 0.000 0.217 110 A C 1.812 179.004 177.584 -0.653 0.000 1.175 110 A CA 2.366 53.861 52.037 -0.905 0.000 0.627 110 A CB -0.767 17.883 19.000 -0.583 0.000 0.815 110 A HN 0.852 nan 8.150 nan 0.000 0.443 111 T N 0.834 114.846 114.554 -0.904 0.000 2.652 111 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 111 T C 2.006 176.609 174.700 -0.162 0.000 1.039 111 T CA 2.070 63.877 62.100 -0.489 0.000 1.153 111 T CB -0.437 68.150 68.868 -0.468 0.000 0.863 111 T HN 0.742 nan 8.240 nan 0.000 0.428 112 S N 0.558 116.146 115.700 -0.186 0.000 2.577 112 S HA 0.181 4.650 4.470 -0.002 0.000 0.219 112 S C 0.421 174.980 174.600 -0.069 0.000 0.962 112 S CA 0.327 58.523 58.200 -0.006 0.000 0.921 112 S CB -0.337 62.978 63.200 0.191 0.000 0.789 112 S HN 0.414 nan 8.310 nan 0.000 0.497 113 D N 0.780 121.045 120.400 -0.226 0.000 2.686 113 D HA -0.199 4.441 4.640 -0.002 0.000 0.235 113 D C -0.377 175.889 176.300 -0.057 0.000 1.160 113 D CA 0.926 54.744 54.000 -0.302 0.000 0.645 113 D CB -1.889 38.419 40.800 -0.820 0.000 1.039 113 D HN 0.706 nan 8.370 nan 0.000 0.423 114 F N -1.566 118.341 119.950 -0.072 0.000 2.556 114 F HA 0.831 5.357 4.527 -0.002 0.000 0.327 114 F C -0.414 175.403 175.800 0.028 0.000 1.059 114 F CA -0.683 57.306 58.000 -0.019 0.000 0.953 114 F CB 1.910 40.906 39.000 -0.006 0.000 1.227 114 F HN -0.133 nan 8.300 nan 0.000 0.478 115 T N 4.029 118.608 114.554 0.042 0.000 2.991 115 T HA 0.474 4.823 4.350 -0.002 0.000 0.303 115 T C -1.782 173.012 174.700 0.156 0.000 1.015 115 T CA -0.374 61.679 62.100 -0.079 0.000 1.007 115 T CB 1.525 70.346 68.868 -0.077 0.000 1.034 115 T HN 0.785 nan 8.240 nan 0.000 0.446 116 L N 4.695 125.990 121.223 0.120 0.000 2.298 116 L HA 0.670 5.009 4.340 -0.002 0.000 0.284 116 L C -1.212 175.623 176.870 -0.059 0.000 1.013 116 L CA -0.418 54.450 54.840 0.048 0.000 0.824 116 L CB 0.389 42.424 42.059 -0.040 0.000 1.221 116 L HN 0.600 nan 8.230 nan 0.000 0.418 117 L N 3.469 124.721 121.223 0.047 0.000 2.332 117 L HA 0.604 4.943 4.340 -0.002 0.000 0.269 117 L C -0.244 176.716 176.870 0.149 0.000 1.016 117 L CA -0.733 54.132 54.840 0.041 0.000 0.809 117 L CB 1.750 43.847 42.059 0.063 0.000 1.280 117 L HN 0.551 nan 8.230 nan 0.000 0.447 118 E N 1.574 121.832 120.200 0.097 0.000 2.182 118 E HA 0.394 4.743 4.350 -0.002 0.000 0.258 118 E C -1.273 175.365 176.600 0.063 0.000 0.879 118 E CA -0.614 55.883 56.400 0.161 0.000 0.754 118 E CB 1.251 31.038 29.700 0.144 0.000 1.162 118 E HN 0.420 nan 8.360 nan 0.000 0.419 119 L N 4.225 125.486 121.223 0.062 0.000 2.456 119 L HA 0.153 4.492 4.340 -0.002 0.000 0.272 119 L C 1.424 178.300 176.870 0.009 0.000 1.189 119 L CA 0.021 54.854 54.840 -0.011 0.000 0.846 119 L CB 0.284 42.325 42.059 -0.030 0.000 1.111 119 L HN 0.690 nan 8.230 nan 0.000 0.475 120 N N 1.551 120.243 118.700 -0.015 0.000 2.104 120 N HA -0.150 4.589 4.740 -0.002 0.000 0.190 120 N C -0.054 175.465 175.510 0.015 0.000 1.024 120 N CA 1.078 54.125 53.050 -0.004 0.000 0.853 120 N CB -0.058 38.419 38.487 -0.017 0.000 1.008 120 N HN 0.647 nan 8.380 nan 0.000 0.424 121 N N 0.325 119.044 118.700 0.031 0.000 2.498 121 N HA 0.402 5.141 4.740 -0.002 0.000 0.287 121 N C -0.767 174.790 175.510 0.078 0.000 1.097 121 N CA -0.632 52.448 53.050 0.050 0.000 0.973 121 N CB 1.401 39.928 38.487 0.068 0.000 1.153 121 N HN 0.128 nan 8.380 nan 0.000 0.472 122 A N 1.339 124.193 122.820 0.057 0.000 2.406 122 A HA 0.508 4.827 4.320 -0.002 0.000 0.243 122 A C 0.377 178.014 177.584 0.088 0.000 1.082 122 A CA -0.582 51.497 52.037 0.070 0.000 0.786 122 A CB -0.024 18.994 19.000 0.030 0.000 1.029 122 A HN 0.755 nan 8.150 nan 0.000 0.495 123 A N 1.900 124.809 122.820 0.148 0.000 2.566 123 A HA 0.262 4.581 4.320 -0.002 0.000 0.245 123 A C 0.547 178.122 177.584 -0.015 0.000 1.056 123 A CA -0.007 52.105 52.037 0.126 0.000 0.757 123 A CB -0.405 18.802 19.000 0.346 0.000 0.979 123 A HN 0.829 nan 8.150 nan 0.000 0.508 124 N N 3.879 122.472 118.700 -0.178 0.000 2.414 124 N HA 0.229 4.968 4.740 -0.002 0.000 0.256 124 N C -1.439 173.854 175.510 -0.362 0.000 1.029 124 N CA -2.233 50.564 53.050 -0.422 0.000 0.948 124 N CB 1.307 39.220 38.487 -0.957 0.000 1.102 124 N HN 0.311 nan 8.380 nan 0.000 0.496 125 P HA -0.184 nan 4.420 nan 0.000 0.217 125 P C 0.826 178.059 177.300 -0.111 0.000 1.148 125 P CA 1.112 64.150 63.100 -0.103 0.000 0.828 125 P CB 0.168 31.827 31.700 -0.068 0.000 0.783 126 A N -0.700 121.992 122.820 -0.213 0.000 2.024 126 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 126 A C 1.794 179.430 177.584 0.087 0.000 1.164 126 A CA 1.255 53.225 52.037 -0.112 0.000 0.643 126 A CB -1.436 17.450 19.000 -0.189 0.000 0.806 126 A HN 0.078 nan 8.150 nan 0.000 0.451 127 F N -1.020 118.895 119.950 -0.059 0.000 2.615 127 F HA 0.134 4.662 4.527 0.003 0.000 0.297 127 F C 1.084 176.802 175.800 -0.136 0.000 1.124 127 F CA -0.164 57.763 58.000 -0.122 0.000 1.451 127 F CB -1.293 37.520 39.000 -0.311 0.000 1.103 127 F HN 0.351 nan 8.300 nan 0.000 0.569 128 N N 1.330 120.070 118.700 0.066 0.000 2.705 128 N HA -0.223 4.516 4.740 -0.002 0.000 0.255 128 N C -0.443 175.056 175.510 -0.019 0.000 1.008 128 N CA 0.188 53.262 53.050 0.041 0.000 0.742 128 N CB -1.291 37.233 38.487 0.062 0.000 0.906 128 N HN 0.228 nan 8.380 nan 0.000 0.541 129 L N -0.492 120.641 121.223 -0.150 0.000 2.475 129 L HA 0.467 4.806 4.340 -0.002 0.000 0.253 129 L C 0.617 177.374 176.870 -0.188 0.000 1.198 129 L CA -0.339 54.271 54.840 -0.384 0.000 0.814 129 L CB 0.276 41.817 42.059 -0.863 0.000 1.134 129 L HN 0.225 nan 8.230 nan 0.000 0.478 130 F N 0.327 120.022 119.950 -0.425 0.000 2.569 130 F HA 0.439 4.965 4.527 -0.003 0.000 0.312 130 F C -1.370 174.333 175.800 -0.163 0.000 1.109 130 F CA -0.886 57.048 58.000 -0.109 0.000 0.919 130 F CB 1.622 40.622 39.000 0.000 0.000 1.211 130 F HN 0.250 nan 8.300 nan 0.000 0.446 131 W N 6.498 127.444 121.300 -0.589 0.000 2.278 131 W HA 0.637 5.298 4.660 0.002 0.000 0.317 131 W C -0.215 176.061 176.519 -0.405 0.000 1.030 131 W CA -1.015 56.167 57.345 -0.272 0.000 1.334 131 W CB 1.458 30.820 29.460 -0.163 0.000 1.215 131 W HN 0.777 nan 8.180 nan 0.000 0.405 132 A N 2.489 125.426 122.820 0.194 0.000 2.386 132 A HA 0.635 4.954 4.320 -0.002 0.000 0.248 132 A C 0.633 178.386 177.584 0.282 0.000 1.082 132 A CA 0.060 52.301 52.037 0.340 0.000 0.789 132 A CB 0.292 19.647 19.000 0.591 0.000 1.025 132 A HN 0.658 nan 8.150 nan 0.000 0.490 133 G N -0.081 108.852 108.800 0.221 0.000 2.580 133 G HA2 0.540 4.499 3.960 -0.002 0.000 0.278 133 G HA3 0.540 4.499 3.960 -0.002 0.000 0.278 133 G C -0.062 174.948 174.900 0.184 0.000 1.212 133 G CA -0.337 44.773 45.100 0.018 0.000 0.939 133 G HN 1.021 nan 8.290 nan 0.000 0.513 134 W N -0.928 120.495 121.300 0.206 0.000 3.062 134 W HA 0.641 5.299 4.660 -0.002 0.000 0.336 134 W C -1.968 174.645 176.519 0.156 0.000 1.224 134 W CA -1.018 56.426 57.345 0.164 0.000 1.159 134 W CB 1.888 31.442 29.460 0.156 0.000 1.454 134 W HN 0.414 nan 8.180 nan 0.000 0.569 135 D N 1.299 122.007 120.400 0.514 0.000 2.686 135 D HA 0.241 4.880 4.640 -0.002 0.000 0.249 135 D C 0.371 176.870 176.300 0.332 0.000 1.260 135 D CA -0.472 53.768 54.000 0.399 0.000 0.910 135 D CB 1.588 42.498 40.800 0.184 0.000 1.323 135 D HN 0.521 nan 8.370 nan 0.000 0.561 136 R N 2.499 123.171 120.500 0.287 0.000 2.468 136 R HA 0.356 4.695 4.340 -0.002 0.000 0.280 136 R C 0.204 176.649 176.300 0.242 0.000 0.963 136 R CA -0.539 55.631 56.100 0.118 0.000 1.083 136 R CB 0.372 30.461 30.300 -0.352 0.000 1.200 136 R HN 0.025 nan 8.270 nan 0.000 0.541 137 R N 1.336 121.987 120.500 0.252 0.000 2.643 137 R HA -0.023 4.316 4.340 -0.002 0.000 0.270 137 R C -0.444 175.898 176.300 0.070 0.000 1.061 137 R CA -0.090 56.128 56.100 0.198 0.000 1.107 137 R CB 0.413 30.831 30.300 0.198 0.000 0.999 137 R HN 0.058 nan 8.270 nan 0.000 0.460 138 D N 3.490 123.808 120.400 -0.138 0.000 2.551 138 D HA 0.017 4.656 4.640 -0.002 0.000 0.223 138 D C -0.578 175.659 176.300 -0.105 0.000 1.144 138 D CA 0.141 53.818 54.000 -0.539 0.000 1.025 138 D CB 0.020 40.385 40.800 -0.725 0.000 1.085 138 D HN 0.434 nan 8.370 nan 0.000 0.506 139 Q N 0.704 120.555 119.800 0.086 0.000 2.648 139 Q HA 0.433 4.772 4.340 -0.002 0.000 0.300 139 Q C -1.105 174.894 176.000 -0.002 0.000 0.954 139 Q CA -1.149 54.659 55.803 0.009 0.000 0.757 139 Q CB 0.963 29.556 28.738 -0.241 0.000 1.482 139 Q HN -0.081 nan 8.270 nan 0.000 0.437 140 N N -0.405 118.097 118.700 -0.330 0.000 2.477 140 N HA 0.494 5.233 4.740 -0.002 0.000 0.284 140 N C -1.462 173.707 175.510 -0.568 0.000 1.182 140 N CA -0.158 52.703 53.050 -0.316 0.000 0.949 140 N CB 1.016 39.244 38.487 -0.432 0.000 1.204 140 N HN 0.429 nan 8.380 nan 0.000 0.526 141 Y N -0.209 120.046 120.300 -0.075 0.000 2.524 141 Y HA 0.341 4.890 4.550 -0.001 0.000 0.344 141 Y C -1.385 174.475 175.900 -0.066 0.000 1.012 141 Y CA -1.714 56.351 58.100 -0.058 0.000 1.068 141 Y CB 1.687 40.127 38.460 -0.034 0.000 1.249 141 Y HN 0.412 nan 8.280 nan 0.000 0.468 142 P HA 0.137 nan 4.420 nan 0.000 0.237 142 P C 0.203 177.524 177.300 0.035 0.000 1.178 142 P CA 0.973 64.084 63.100 0.018 0.000 0.766 142 P CB 0.786 32.489 31.700 0.005 0.000 0.876 143 G N -1.394 107.448 108.800 0.070 0.000 2.441 143 G HA2 0.579 4.538 3.960 -0.002 0.000 0.294 143 G HA3 0.579 4.538 3.960 -0.002 0.000 0.294 143 G C -2.154 172.776 174.900 0.050 0.000 1.393 143 G CA 0.023 45.151 45.100 0.047 0.000 0.796 143 G HN 0.205 nan 8.290 nan 0.000 0.494 144 A N -1.035 121.811 122.820 0.044 0.000 2.601 144 A HA 0.814 5.133 4.320 -0.002 0.000 0.291 144 A C -1.670 175.984 177.584 0.117 0.000 1.075 144 A CA -0.565 51.490 52.037 0.031 0.000 0.671 144 A CB 1.047 20.008 19.000 -0.064 0.000 1.277 144 A HN 1.184 nan 8.150 nan 0.000 0.417 145 I N 0.556 121.217 120.570 0.151 0.000 2.498 145 I HA 0.641 4.810 4.170 -0.002 0.000 0.290 145 I C 0.281 176.575 176.117 0.295 0.000 1.032 145 I CA -0.615 60.823 61.300 0.229 0.000 1.073 145 I CB 2.154 40.270 38.000 0.193 0.000 1.251 145 I HN 0.814 nan 8.210 nan 0.000 0.426 146 A N 7.502 130.506 122.820 0.307 0.000 2.304 146 A HA 0.888 5.207 4.320 -0.002 0.000 0.323 146 A C -0.664 177.121 177.584 0.335 0.000 1.195 146 A CA -0.450 51.768 52.037 0.301 0.000 0.826 146 A CB 0.668 19.836 19.000 0.281 0.000 1.184 146 A HN 0.689 nan 8.150 nan 0.000 0.496 147 I N 3.281 124.075 120.570 0.372 0.000 2.439 147 I HA 0.476 4.645 4.170 -0.002 0.000 0.285 147 I C -0.333 175.971 176.117 0.312 0.000 1.021 147 I CA -0.382 61.104 61.300 0.309 0.000 1.091 147 I CB 1.614 39.786 38.000 0.286 0.000 1.242 147 I HN 1.051 nan 8.210 nan 0.000 0.439 148 H N 2.492 121.552 119.070 -0.016 0.000 2.960 148 H HA 0.502 5.053 4.556 -0.008 0.000 0.323 148 H C -1.306 173.901 175.328 -0.202 0.000 1.326 148 H CA -1.024 55.009 56.048 -0.024 0.000 1.124 148 H CB 1.532 31.319 29.762 0.041 0.000 1.853 148 H HN 0.401 nan 8.280 nan 0.000 0.536 149 H N 1.586 120.667 119.070 0.018 0.000 2.539 149 H HA 0.211 4.764 4.556 -0.005 0.000 0.247 149 H C -2.586 172.734 175.328 -0.012 0.000 1.363 149 H CA -1.702 54.305 56.048 -0.069 0.000 1.371 149 H CB 1.046 30.815 29.762 0.011 0.000 1.438 149 H HN 0.440 nan 8.280 nan 0.000 0.523 150 P HA -0.046 nan 4.420 nan 0.000 0.267 150 P C 0.275 177.604 177.300 0.049 0.000 1.205 150 P CA 0.150 63.307 63.100 0.095 0.000 0.765 150 P CB 0.770 32.513 31.700 0.071 0.000 0.828 151 N N 1.567 120.301 118.700 0.057 0.000 2.713 151 N HA -0.205 4.534 4.740 -0.002 0.000 0.251 151 N C 0.063 175.591 175.510 0.031 0.000 1.117 151 N CA 0.998 54.068 53.050 0.032 0.000 0.770 151 N CB -1.315 37.183 38.487 0.018 0.000 1.137 151 N HN 0.272 nan 8.380 nan 0.000 0.566 152 V N -4.320 115.627 119.914 0.055 0.000 4.654 152 V HA -0.329 3.790 4.120 -0.002 0.000 0.261 152 V C 0.876 177.050 176.094 0.133 0.000 0.471 152 V CA 1.468 63.803 62.300 0.058 0.000 0.802 152 V CB -2.753 29.046 31.823 -0.041 0.000 0.768 152 V HN 0.624 nan 8.190 nan 0.000 1.286 153 A N -1.053 121.830 122.820 0.104 0.000 2.580 153 A HA 0.829 5.149 4.320 -0.002 0.000 0.275 153 A C 0.328 177.772 177.584 -0.233 0.000 1.321 153 A CA -0.458 51.590 52.037 0.019 0.000 0.924 153 A CB 0.213 19.191 19.000 -0.038 0.000 1.512 153 A HN 0.513 nan 8.150 nan 0.000 0.492 154 E N 1.053 120.928 120.200 -0.542 0.000 2.481 154 E HA 0.082 4.431 4.350 -0.002 0.000 0.263 154 E C 0.000 176.345 176.600 -0.425 0.000 0.992 154 E CA 0.523 56.520 56.400 -0.671 0.000 0.938 154 E CB 0.217 29.652 29.700 -0.441 0.000 0.933 154 E HN 0.416 nan 8.360 nan 0.000 0.453 155 K N 2.940 123.056 120.400 -0.474 0.000 2.448 155 K HA 0.013 4.332 4.320 -0.002 0.000 0.278 155 K C -0.326 176.004 176.600 -0.450 0.000 1.009 155 K CA 0.072 55.946 56.287 -0.688 0.000 0.995 155 K CB 0.407 32.594 32.500 -0.522 0.000 0.917 155 K HN 0.308 nan 8.250 nan 0.000 0.481 156 R N 3.123 123.301 120.500 -0.537 0.000 2.867 156 R HA 0.501 4.840 4.340 -0.002 0.000 0.268 156 R C -0.681 175.428 176.300 -0.318 0.000 1.014 156 R CA -0.895 54.940 56.100 -0.442 0.000 0.946 156 R CB 1.146 31.111 30.300 -0.559 0.000 1.208 156 R HN 0.697 nan 8.270 nan 0.000 0.477 157 I N 0.058 120.547 120.570 -0.136 0.000 2.545 157 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 157 I C -0.965 175.169 176.117 0.028 0.000 1.040 157 I CA -0.243 61.063 61.300 0.010 0.000 1.068 157 I CB 1.938 39.938 38.000 -0.001 0.000 1.251 157 I HN 0.425 nan 8.210 nan 0.000 0.424 158 S N 6.020 121.752 115.700 0.054 0.000 2.532 158 S HA 0.531 5.000 4.470 -0.002 0.000 0.299 158 S C -0.880 173.769 174.600 0.083 0.000 1.105 158 S CA -0.801 57.336 58.200 -0.106 0.000 1.018 158 S CB 1.364 64.212 63.200 -0.586 0.000 1.021 158 S HN 0.565 nan 8.310 nan 0.000 0.483 159 N N 1.499 120.287 118.700 0.147 0.000 2.443 159 N HA 0.443 5.182 4.740 -0.002 0.000 0.295 159 N C -0.896 174.847 175.510 0.389 0.000 1.076 159 N CA -0.259 52.934 53.050 0.238 0.000 0.919 159 N CB 1.903 40.472 38.487 0.136 0.000 1.176 159 N HN 0.493 nan 8.380 nan 0.000 0.487 160 S N -0.257 115.635 115.700 0.320 0.000 2.519 160 S HA 0.438 4.907 4.470 -0.002 0.000 0.309 160 S C 0.194 174.855 174.600 0.101 0.000 1.100 160 S CA -0.631 57.691 58.200 0.202 0.000 1.059 160 S CB 0.289 63.493 63.200 0.008 0.000 1.008 160 S HN 0.566 nan 8.310 nan 0.000 0.478 161 T N 0.653 115.253 114.554 0.077 0.000 3.228 161 T HA 0.399 4.748 4.350 -0.002 0.000 0.278 161 T C 0.058 174.770 174.700 0.021 0.000 1.014 161 T CA -0.414 61.714 62.100 0.048 0.000 0.904 161 T CB 0.033 68.931 68.868 0.051 0.000 1.110 161 T HN 0.320 nan 8.240 nan 0.000 0.541 162 S N 3.133 118.835 115.700 0.003 0.000 2.537 162 S HA 0.682 5.151 4.470 -0.002 0.000 0.301 162 S C -2.719 171.860 174.600 -0.035 0.000 1.092 162 S CA -1.260 56.927 58.200 -0.022 0.000 1.048 162 S CB 1.626 64.803 63.200 -0.038 0.000 1.053 162 S HN 0.197 nan 8.310 nan 0.000 0.501 163 P HA 0.183 nan 4.420 nan 0.000 0.272 163 P C 0.009 177.269 177.300 -0.065 0.000 1.223 163 P CA -0.336 62.733 63.100 -0.051 0.000 0.784 163 P CB 0.040 31.696 31.700 -0.074 0.000 0.923 164 T N -1.164 113.360 114.554 -0.050 0.000 2.816 164 T HA 0.595 4.944 4.350 -0.002 0.000 0.282 164 T C 0.153 174.789 174.700 -0.107 0.000 0.993 164 T CA -0.489 61.584 62.100 -0.046 0.000 0.994 164 T CB 0.304 69.199 68.868 0.044 0.000 1.025 164 T HN 0.540 nan 8.240 nan 0.000 0.529 165 S N -0.315 115.343 115.700 -0.070 0.000 2.607 165 S HA 0.700 5.169 4.470 -0.002 0.000 0.273 165 S C -1.437 173.201 174.600 0.063 0.000 1.148 165 S CA -1.100 57.015 58.200 -0.142 0.000 0.833 165 S CB 0.951 64.087 63.200 -0.106 0.000 1.130 165 S HN 0.504 nan 8.310 nan 0.000 0.470 166 F N 1.501 121.470 119.950 0.031 0.000 2.394 166 F HA 0.722 5.248 4.527 -0.002 0.000 0.340 166 F C 0.639 176.479 175.800 0.068 0.000 1.105 166 F CA -1.077 56.961 58.000 0.064 0.000 1.124 166 F CB 1.411 40.439 39.000 0.048 0.000 1.145 166 F HN 0.733 nan 8.300 nan 0.000 0.505 167 V N -0.584 119.513 119.914 0.305 0.000 3.206 167 V HA 0.986 5.105 4.120 -0.002 0.000 0.305 167 V C -0.715 175.491 176.094 0.187 0.000 1.257 167 V CA -1.412 60.996 62.300 0.180 0.000 1.057 167 V CB 1.202 33.086 31.823 0.103 0.000 1.075 167 V HN 0.961 nan 8.190 nan 0.000 0.443 168 A N 1.358 124.234 122.820 0.093 0.000 2.269 168 A HA 0.608 4.928 4.320 -0.002 0.000 0.319 168 A C -0.284 177.241 177.584 -0.100 0.000 1.110 168 A CA -0.661 51.417 52.037 0.067 0.000 0.847 168 A CB 0.896 19.926 19.000 0.051 0.000 1.161 168 A HN 1.557 nan 8.150 nan 0.000 0.497 169 W N 1.077 122.107 121.300 -0.451 0.000 2.295 169 W HA 0.341 4.997 4.660 -0.007 0.000 0.335 169 W C 0.795 177.119 176.519 -0.324 0.000 1.351 169 W CA 1.371 58.330 57.345 -0.643 0.000 1.273 169 W CB 0.280 29.381 29.460 -0.597 0.000 1.214 169 W HN 1.503 nan 8.180 nan 0.000 0.563 170 G N 3.013 111.184 108.800 -1.048 0.000 2.195 170 G HA2 -0.150 3.810 3.960 -0.002 0.000 0.224 170 G HA3 -0.150 3.810 3.960 -0.002 0.000 0.224 170 G C 0.874 175.512 174.900 -0.436 0.000 0.990 170 G CA 0.462 45.054 45.100 -0.846 0.000 0.639 170 G HN 1.916 nan 8.290 nan 0.000 0.514 171 G N -0.967 107.655 108.800 -0.298 0.000 2.175 171 G HA2 0.221 4.180 3.960 -0.002 0.000 0.244 171 G HA3 0.221 4.180 3.960 -0.002 0.000 0.244 171 G C 1.483 176.325 174.900 -0.097 0.000 0.982 171 G CA 0.999 46.004 45.100 -0.158 0.000 0.641 171 G HN 2.078 nan 8.290 nan 0.000 0.527 172 G N 0.058 108.798 108.800 -0.101 0.000 2.621 172 G HA2 0.672 4.631 3.960 -0.002 0.000 0.271 172 G HA3 0.672 4.631 3.960 -0.002 0.000 0.271 172 G C 0.717 175.613 174.900 -0.007 0.000 1.236 172 G CA 0.407 45.475 45.100 -0.053 0.000 0.958 172 G HN 1.593 nan 8.290 nan 0.000 0.512 173 A N -0.909 121.917 122.820 0.010 0.000 2.520 173 A HA 0.628 4.947 4.320 -0.002 0.000 0.245 173 A C 0.831 178.452 177.584 0.062 0.000 1.072 173 A CA 0.813 52.874 52.037 0.041 0.000 0.761 173 A CB -0.277 18.743 19.000 0.034 0.000 1.004 173 A HN 2.127 nan 8.150 nan 0.000 0.499 174 G N -0.037 108.822 108.800 0.098 0.000 2.328 174 G HA2 0.487 4.447 3.960 -0.002 0.000 0.295 174 G HA3 0.487 4.447 3.960 -0.002 0.000 0.295 174 G C -0.123 174.871 174.900 0.157 0.000 1.413 174 G CA 0.379 45.550 45.100 0.120 0.000 0.817 174 G HN 1.432 nan 8.290 nan 0.000 0.546 175 T N -3.370 111.263 114.554 0.133 0.000 3.111 175 T HA 0.207 4.556 4.350 -0.002 0.000 0.284 175 T C 1.802 176.532 174.700 0.050 0.000 0.983 175 T CA 1.354 63.476 62.100 0.036 0.000 0.900 175 T CB 0.221 69.065 68.868 -0.041 0.000 1.132 175 T HN 1.101 nan 8.240 nan 0.000 0.531 176 T N -0.865 113.813 114.554 0.206 0.000 2.985 176 T HA 0.124 4.473 4.350 -0.002 0.000 0.266 176 T C 0.412 175.261 174.700 0.249 0.000 1.076 176 T CA 0.599 62.857 62.100 0.264 0.000 1.135 176 T CB -0.350 68.744 68.868 0.376 0.000 0.890 176 T HN 0.528 nan 8.240 nan 0.000 0.480 177 H N -0.564 118.617 119.070 0.185 0.000 2.731 177 H HA 0.716 5.270 4.556 -0.004 0.000 0.368 177 H C -0.828 174.656 175.328 0.261 0.000 1.168 177 H CA -1.228 54.965 56.048 0.241 0.000 1.181 177 H CB 1.292 31.224 29.762 0.283 0.000 1.743 177 H HN 0.088 nan 8.280 nan 0.000 0.547 178 L N 1.653 123.115 121.223 0.398 0.000 2.295 178 L HA 0.316 4.655 4.340 -0.002 0.000 0.285 178 L C -0.081 176.974 176.870 0.309 0.000 1.035 178 L CA -0.646 54.407 54.840 0.355 0.000 0.806 178 L CB 1.076 43.298 42.059 0.272 0.000 1.214 178 L HN 0.602 nan 8.230 nan 0.000 0.426 179 N N 2.228 121.051 118.700 0.205 0.000 2.422 179 N HA 0.425 5.164 4.740 -0.002 0.000 0.266 179 N C -1.315 174.189 175.510 -0.011 0.000 1.007 179 N CA -0.347 52.765 53.050 0.104 0.000 0.941 179 N CB 1.302 39.820 38.487 0.051 0.000 1.115 179 N HN 0.206 nan 8.380 nan 0.000 0.492 180 V N 2.903 122.757 119.914 -0.099 0.000 2.448 180 V HA 0.327 4.447 4.120 -0.002 0.000 0.295 180 V C -0.272 175.468 176.094 -0.589 0.000 1.025 180 V CA -0.797 61.288 62.300 -0.359 0.000 0.859 180 V CB 1.275 32.799 31.823 -0.498 0.000 0.988 180 V HN 0.640 nan 8.190 nan 0.000 0.431 181 Q N 3.968 123.500 119.800 -0.447 0.000 2.303 181 Q HA 0.370 4.709 4.340 -0.002 0.000 0.257 181 Q C -0.989 174.817 176.000 -0.324 0.000 0.941 181 Q CA -0.073 55.520 55.803 -0.349 0.000 0.931 181 Q CB 0.779 29.429 28.738 -0.147 0.000 1.215 181 Q HN 0.636 nan 8.270 nan 0.000 0.437 182 W N 2.267 123.595 121.300 0.048 0.000 2.141 182 W HA 0.309 4.968 4.660 -0.001 0.000 0.354 182 W C 0.416 176.954 176.519 0.032 0.000 1.297 182 W CA -0.911 56.460 57.345 0.043 0.000 1.380 182 W CB 0.631 30.119 29.460 0.047 0.000 1.168 182 W HN 0.434 nan 8.180 nan 0.000 0.639 183 Q N 2.180 122.184 119.800 0.340 0.000 2.340 183 Q HA 0.010 4.349 4.340 -0.002 0.000 0.249 183 Q C -1.193 174.897 176.000 0.150 0.000 0.957 183 Q CA -1.282 54.629 55.803 0.180 0.000 0.882 183 Q CB 0.878 29.702 28.738 0.144 0.000 1.235 183 Q HN 0.115 nan 8.270 nan 0.000 0.439 184 P HA -0.181 nan 4.420 nan 0.000 0.218 184 P C 0.486 177.825 177.300 0.064 0.000 1.148 184 P CA 1.457 64.603 63.100 0.077 0.000 0.822 184 P CB 0.298 32.030 31.700 0.054 0.000 0.784 185 S N -2.728 113.006 115.700 0.056 0.000 2.846 185 S HA 0.446 4.915 4.470 -0.002 0.000 0.249 185 S C 0.934 175.552 174.600 0.031 0.000 1.028 185 S CA -0.364 57.858 58.200 0.037 0.000 1.043 185 S CB -0.085 63.130 63.200 0.025 0.000 0.990 185 S HN 0.169 nan 8.310 nan 0.000 0.564 186 G N 0.623 109.452 108.800 0.048 0.000 2.543 186 G HA2 0.600 4.559 3.960 -0.002 0.000 0.290 186 G HA3 0.600 4.559 3.960 -0.002 0.000 0.290 186 G C 0.342 175.225 174.900 -0.027 0.000 1.310 186 G CA -0.347 44.771 45.100 0.030 0.000 1.025 186 G HN 0.503 nan 8.290 nan 0.000 0.502 187 G N -1.888 106.861 108.800 -0.086 0.000 2.569 187 G HA2 0.542 4.501 3.960 -0.002 0.000 0.249 187 G HA3 0.542 4.501 3.960 -0.002 0.000 0.249 187 G C 0.317 174.941 174.900 -0.460 0.000 1.216 187 G CA 0.506 45.496 45.100 -0.184 0.000 0.845 187 G HN 1.342 nan 8.290 nan 0.000 0.568 188 V N -1.697 117.913 119.914 -0.507 0.000 4.665 188 V HA 0.976 5.095 4.120 -0.002 0.000 0.293 188 V C 0.304 175.993 176.094 -0.675 0.000 1.444 188 V CA 0.191 61.960 62.300 -0.885 0.000 0.868 188 V CB 1.215 32.848 31.823 -0.316 0.000 1.311 188 V HN 1.224 nan 8.190 nan 0.000 0.455 189 T N -1.740 112.607 114.554 -0.346 0.000 2.896 189 T HA 0.836 5.185 4.350 -0.002 0.000 0.297 189 T C -0.994 173.704 174.700 -0.004 0.000 1.108 189 T CA -0.552 61.422 62.100 -0.210 0.000 1.004 189 T CB 2.403 71.157 68.868 -0.190 0.000 1.159 189 T HN 0.948 nan 8.240 nan 0.000 0.499 190 E N 0.560 120.796 120.200 0.061 0.000 2.446 190 E HA 0.491 4.840 4.350 -0.002 0.000 0.276 190 E C -3.030 173.621 176.600 0.084 0.000 0.969 190 E CA -2.719 53.723 56.400 0.070 0.000 0.800 190 E CB 1.989 31.726 29.700 0.063 0.000 1.341 190 E HN 0.384 nan 8.360 nan 0.000 0.460 191 P HA -0.054 nan 4.420 nan 0.000 0.263 191 P C 0.559 177.900 177.300 0.068 0.000 1.175 191 P CA 1.485 64.633 63.100 0.081 0.000 0.761 191 P CB 0.308 32.045 31.700 0.062 0.000 0.794 192 G N 2.046 110.883 108.800 0.062 0.000 2.284 192 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.216 192 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.216 192 G C 1.446 176.383 174.900 0.061 0.000 1.009 192 G CA 0.358 45.472 45.100 0.023 0.000 0.625 192 G HN 0.454 nan 8.290 nan 0.000 0.501 193 S N 0.974 116.745 115.700 0.118 0.000 2.481 193 S HA 0.252 4.721 4.470 -0.002 0.000 0.231 193 S C 1.440 176.106 174.600 0.111 0.000 0.996 193 S CA 0.907 59.210 58.200 0.171 0.000 0.942 193 S CB -0.016 63.285 63.200 0.169 0.000 0.768 193 S HN 0.672 nan 8.310 nan 0.000 0.520 194 S N 0.414 116.167 115.700 0.088 0.000 2.558 194 S HA 0.359 4.828 4.470 -0.002 0.000 0.291 194 S C 1.430 176.047 174.600 0.027 0.000 1.306 194 S CA 0.666 58.917 58.200 0.084 0.000 1.056 194 S CB 0.510 63.803 63.200 0.156 0.000 0.836 194 S HN 0.689 nan 8.310 nan 0.000 0.504 195 G N 1.853 110.676 108.800 0.038 0.000 2.176 195 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.253 195 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.253 195 G C 0.200 175.140 174.900 0.067 0.000 0.979 195 G CA 0.164 45.287 45.100 0.038 0.000 0.641 195 G HN 1.205 nan 8.290 nan 0.000 0.530 196 S N 1.320 117.089 115.700 0.116 0.000 2.576 196 S HA 0.652 5.121 4.470 -0.002 0.000 0.276 196 S C -1.716 172.993 174.600 0.182 0.000 1.339 196 S CA -0.756 57.543 58.200 0.164 0.000 1.039 196 S CB 2.250 65.596 63.200 0.243 0.000 0.902 196 S HN 0.407 nan 8.310 nan 0.000 0.516 197 P HA 0.389 nan 4.420 nan 0.000 0.276 197 P C -0.967 176.238 177.300 -0.159 0.000 1.244 197 P CA -0.567 62.456 63.100 -0.129 0.000 0.801 197 P CB 0.628 32.027 31.700 -0.501 0.000 1.006 198 I N 2.474 122.858 120.570 -0.309 0.000 2.389 198 I HA 0.374 4.543 4.170 -0.002 0.000 0.288 198 I C -1.176 174.712 176.117 -0.381 0.000 0.999 198 I CA -1.147 59.897 61.300 -0.425 0.000 1.129 198 I CB 0.607 38.034 38.000 -0.955 0.000 1.288 198 I HN 0.173 nan 8.210 nan 0.000 0.444 199 Y N 4.699 124.959 120.300 -0.066 0.000 2.487 199 Y HA 0.585 5.134 4.550 -0.001 0.000 0.337 199 Y C 0.858 176.677 175.900 -0.136 0.000 1.076 199 Y CA -0.578 57.485 58.100 -0.062 0.000 1.115 199 Y CB 1.595 40.060 38.460 0.007 0.000 1.235 199 Y HN 0.640 nan 8.280 nan 0.000 0.468 200 S N 1.230 116.906 115.700 -0.040 0.000 2.608 200 S HA 0.188 4.657 4.470 -0.002 0.000 0.261 200 S C -2.069 172.522 174.600 -0.015 0.000 1.314 200 S CA -1.005 57.079 58.200 -0.193 0.000 0.992 200 S CB 0.968 63.939 63.200 -0.381 0.000 0.935 200 S HN 0.458 nan 8.310 nan 0.000 0.564 201 P HA -0.076 nan 4.420 nan 0.000 0.219 201 P C 0.684 177.990 177.300 0.010 0.000 1.146 201 P CA 1.171 64.289 63.100 0.029 0.000 0.808 201 P CB -0.052 31.678 31.700 0.049 0.000 0.779 202 E N -0.381 119.821 120.200 0.002 0.000 2.476 202 E HA 0.021 4.370 4.350 -0.002 0.000 0.191 202 E C 0.048 176.649 176.600 0.000 0.000 1.064 202 E CA 0.035 56.431 56.400 -0.007 0.000 0.866 202 E CB -0.231 29.453 29.700 -0.025 0.000 0.952 202 E HN 0.246 nan 8.360 nan 0.000 0.492 203 K N 0.615 121.017 120.400 0.003 0.000 3.251 203 K HA -0.178 4.141 4.320 -0.002 0.000 0.282 203 K C -0.367 176.308 176.600 0.125 0.000 1.201 203 K CA 0.546 56.818 56.287 -0.025 0.000 0.827 203 K CB -1.328 31.109 32.500 -0.105 0.000 1.286 203 K HN 0.144 nan 8.250 nan 0.000 0.503 204 R N 0.524 121.142 120.500 0.196 0.000 2.589 204 R HA 0.411 4.750 4.340 -0.002 0.000 0.293 204 R C 0.193 176.688 176.300 0.325 0.000 0.963 204 R CA -0.971 55.287 56.100 0.264 0.000 0.905 204 R CB 1.725 32.107 30.300 0.137 0.000 1.144 204 R HN -0.122 nan 8.270 nan 0.000 0.459 205 V N 4.637 124.769 119.914 0.364 0.000 2.599 205 V HA -0.030 4.089 4.120 -0.002 0.000 0.300 205 V C 1.256 177.400 176.094 0.082 0.000 1.034 205 V CA 0.586 62.953 62.300 0.112 0.000 1.115 205 V CB 0.493 32.397 31.823 0.135 0.000 0.934 205 V HN 0.713 nan 8.190 nan 0.000 0.485 206 L N 3.880 125.075 121.223 -0.047 0.000 2.638 206 L HA 0.567 4.906 4.340 -0.002 0.000 0.232 206 L C 0.973 177.855 176.870 0.020 0.000 1.099 206 L CA 0.688 55.511 54.840 -0.029 0.000 0.883 206 L CB 0.295 42.258 42.059 -0.160 0.000 1.136 206 L HN 0.864 nan 8.230 nan 0.000 0.492 207 G N -0.203 108.599 108.800 0.003 0.000 2.321 207 G HA2 0.390 4.349 3.960 -0.002 0.000 0.296 207 G HA3 0.390 4.349 3.960 -0.002 0.000 0.296 207 G C -2.231 172.753 174.900 0.140 0.000 1.287 207 G CA -0.427 44.722 45.100 0.081 0.000 0.846 207 G HN -0.127 nan 8.290 nan 0.000 0.508 208 Q N -0.358 119.586 119.800 0.239 0.000 2.421 208 Q HA 0.636 4.975 4.340 -0.002 0.000 0.280 208 Q C -1.394 174.752 176.000 0.243 0.000 1.085 208 Q CA -1.108 54.854 55.803 0.265 0.000 0.807 208 Q CB 2.169 30.978 28.738 0.119 0.000 1.405 208 Q HN 1.091 nan 8.270 nan 0.000 0.419 209 L N 2.779 124.035 121.223 0.054 0.000 2.534 209 L HA 0.092 4.431 4.340 -0.002 0.000 0.271 209 L C 1.088 177.937 176.870 -0.036 0.000 1.178 209 L CA 0.861 55.486 54.840 -0.358 0.000 0.907 209 L CB -0.051 41.819 42.059 -0.315 0.000 1.164 209 L HN 0.923 nan 8.230 nan 0.000 0.482 210 H N 3.874 122.870 119.070 -0.124 0.000 2.361 210 H HA 0.422 4.975 4.556 -0.006 0.000 0.308 210 H C 0.813 176.096 175.328 -0.075 0.000 1.053 210 H CA 0.327 56.334 56.048 -0.068 0.000 1.377 210 H CB 0.572 30.299 29.762 -0.059 0.000 1.434 210 H HN 0.751 nan 8.280 nan 0.000 0.548 211 G N -1.548 107.398 108.800 0.242 0.000 2.345 211 G HA2 0.404 4.363 3.960 -0.002 0.000 0.285 211 G HA3 0.404 4.363 3.960 -0.002 0.000 0.285 211 G C -0.887 174.185 174.900 0.286 0.000 1.297 211 G CA -0.262 44.998 45.100 0.267 0.000 0.875 211 G HN 0.780 nan 8.290 nan 0.000 0.506 212 G N -1.573 107.339 108.800 0.187 0.000 2.337 212 G HA2 0.649 4.608 3.960 -0.002 0.000 0.298 212 G HA3 0.649 4.608 3.960 -0.002 0.000 0.298 212 G C -2.195 172.730 174.900 0.042 0.000 1.335 212 G CA 0.671 45.806 45.100 0.059 0.000 0.875 212 G HN 0.898 nan 8.290 nan 0.000 0.579 213 P HA 0.093 nan 4.420 nan 0.000 0.231 213 P C 1.219 178.558 177.300 0.065 0.000 1.168 213 P CA 1.012 64.121 63.100 0.015 0.000 0.779 213 P CB 0.008 31.697 31.700 -0.018 0.000 0.844 214 S N 0.846 116.624 115.700 0.129 0.000 2.566 214 S HA 0.317 4.786 4.470 -0.002 0.000 0.280 214 S C 0.345 175.007 174.600 0.103 0.000 1.343 214 S CA 0.191 58.490 58.200 0.165 0.000 1.036 214 S CB -0.033 63.370 63.200 0.338 0.000 0.866 214 S HN 0.438 nan 8.310 nan 0.000 0.526 215 S N 0.476 116.224 115.700 0.080 0.000 2.595 215 S HA 0.310 4.780 4.470 -0.002 0.000 0.270 215 S C 0.417 175.037 174.600 0.035 0.000 1.145 215 S CA -0.531 57.696 58.200 0.044 0.000 0.825 215 S CB 0.268 63.489 63.200 0.035 0.000 1.107 215 S HN 0.794 nan 8.310 nan 0.000 0.461 216 c N 1.815 120.424 118.600 0.015 0.000 2.419 216 c HA 0.040 4.609 4.570 -0.002 0.000 0.283 216 c C 2.705 176.808 174.090 0.020 0.000 1.373 216 c CA 1.332 57.666 56.329 0.009 0.000 1.781 216 c CB -1.634 40.875 42.510 -0.002 0.000 1.886 216 c HN 0.978 nan 8.230 nan 0.000 0.520 217 S N 0.163 115.877 115.700 0.023 0.000 2.556 217 S HA 0.413 4.883 4.470 -0.002 0.000 0.216 217 S C 0.663 175.281 174.600 0.030 0.000 0.970 217 S CA 0.363 58.576 58.200 0.022 0.000 0.912 217 S CB -0.162 63.048 63.200 0.016 0.000 0.790 217 S HN 0.503 nan 8.310 nan 0.000 0.504 218 A N 2.377 125.222 122.820 0.043 0.000 2.445 218 A HA 0.534 4.853 4.320 -0.002 0.000 0.242 218 A C 0.695 178.309 177.584 0.051 0.000 1.075 218 A CA 0.168 52.235 52.037 0.049 0.000 0.777 218 A CB -0.022 19.021 19.000 0.073 0.000 1.013 218 A HN 0.647 nan 8.150 nan 0.000 0.493 219 T N -0.634 113.944 114.554 0.040 0.000 2.924 219 T HA 0.741 5.090 4.350 -0.002 0.000 0.291 219 T C 0.704 175.423 174.700 0.032 0.000 1.045 219 T CA 0.296 62.417 62.100 0.036 0.000 1.015 219 T CB 1.181 70.062 68.868 0.023 0.000 1.103 219 T HN 2.577 nan 8.240 nan 0.000 0.496 220 G N 1.671 110.489 108.800 0.029 0.000 2.574 220 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.282 220 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.282 220 G C 1.076 175.988 174.900 0.019 0.000 1.257 220 G CA 1.393 46.504 45.100 0.019 0.000 0.956 220 G HN 2.084 nan 8.290 nan 0.000 0.560 221 T N -1.645 112.911 114.554 0.002 0.000 3.098 221 T HA -0.015 4.334 4.350 -0.002 0.000 0.266 221 T C 1.693 176.390 174.700 -0.005 0.000 1.145 221 T CA 1.871 63.965 62.100 -0.010 0.000 1.092 221 T CB -0.366 68.488 68.868 -0.024 0.000 0.908 221 T HN 0.607 nan 8.240 nan 0.000 0.526 222 N N 0.621 119.327 118.700 0.010 0.000 2.494 222 N HA 0.046 4.785 4.740 -0.002 0.000 0.182 222 N C 1.291 176.839 175.510 0.062 0.000 1.076 222 N CA 0.041 53.102 53.050 0.018 0.000 0.908 222 N CB -0.009 38.487 38.487 0.015 0.000 0.967 222 N HN 0.276 nan 8.380 nan 0.000 0.449 223 R N 1.519 122.069 120.500 0.085 0.000 4.390 223 R HA 0.098 4.438 4.340 -0.002 0.000 0.229 223 R C -0.967 175.451 176.300 0.197 0.000 1.674 223 R CA -0.087 56.126 56.100 0.187 0.000 1.526 223 R CB -0.263 30.143 30.300 0.176 0.000 1.418 223 R HN 0.105 nan 8.270 nan 0.000 0.790 224 S N -0.787 114.987 115.700 0.123 0.000 2.638 224 S HA 0.559 5.028 4.470 -0.002 0.000 0.274 224 S C -1.318 173.307 174.600 0.042 0.000 1.157 224 S CA -1.072 57.061 58.200 -0.112 0.000 0.826 224 S CB 2.659 65.784 63.200 -0.126 0.000 1.139 224 S HN 0.158 nan 8.310 nan 0.000 0.474 225 D N 0.018 120.402 120.400 -0.026 0.000 2.583 225 D HA 0.423 5.062 4.640 -0.002 0.000 0.248 225 D C -1.340 175.056 176.300 0.161 0.000 1.209 225 D CA -0.404 53.681 54.000 0.142 0.000 0.848 225 D CB 2.229 43.217 40.800 0.314 0.000 1.431 225 D HN 0.630 nan 8.370 nan 0.000 0.436 226 Q N 0.465 120.370 119.800 0.175 0.000 2.340 226 Q HA 0.473 4.812 4.340 -0.002 0.000 0.268 226 Q C -1.373 174.799 176.000 0.287 0.000 1.031 226 Q CA -0.667 55.333 55.803 0.328 0.000 0.804 226 Q CB 2.211 31.167 28.738 0.363 0.000 1.286 226 Q HN 0.311 nan 8.270 nan 0.000 0.448 227 Y N -0.109 120.394 120.300 0.338 0.000 2.341 227 Y HA 0.486 5.039 4.550 0.004 0.000 0.338 227 Y C 0.760 176.675 175.900 0.025 0.000 0.965 227 Y CA -0.973 57.254 58.100 0.212 0.000 1.108 227 Y CB 1.862 40.398 38.460 0.126 0.000 1.180 227 Y HN 0.747 nan 8.280 nan 0.000 0.458 228 G N 3.847 112.615 108.800 -0.055 0.000 2.334 228 G HA2 0.235 4.194 3.960 -0.002 0.000 0.261 228 G HA3 0.235 4.194 3.960 -0.002 0.000 0.261 228 G C -0.159 174.714 174.900 -0.047 0.000 1.257 228 G CA -0.696 44.175 45.100 -0.381 0.000 0.935 228 G HN 0.615 nan 8.290 nan 0.000 0.480 229 R N 2.132 122.620 120.500 -0.021 0.000 2.491 229 R HA 0.109 4.448 4.340 -0.002 0.000 0.283 229 R C 1.227 177.569 176.300 0.070 0.000 1.072 229 R CA -0.752 55.395 56.100 0.078 0.000 1.048 229 R CB 1.317 31.691 30.300 0.122 0.000 0.983 229 R HN 0.352 nan 8.270 nan 0.000 0.450 230 V N 3.590 123.548 119.914 0.074 0.000 2.407 230 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 230 V C 1.785 177.931 176.094 0.088 0.000 1.055 230 V CA 1.800 64.117 62.300 0.028 0.000 1.049 230 V CB -0.662 31.191 31.823 0.049 0.000 0.662 230 V HN 0.738 nan 8.190 nan 0.000 0.455 231 F N 1.445 121.394 119.950 -0.002 0.000 2.126 231 F HA -0.251 4.275 4.527 -0.003 0.000 0.299 231 F C 2.367 178.189 175.800 0.037 0.000 1.096 231 F CA 2.408 60.406 58.000 -0.003 0.000 1.255 231 F CB -0.522 38.456 39.000 -0.036 0.000 0.997 231 F HN 0.144 nan 8.300 nan 0.000 0.479 232 T N -0.612 113.994 114.554 0.086 0.000 2.737 232 T HA -0.149 4.200 4.350 -0.002 0.000 0.265 232 T C 2.107 176.804 174.700 -0.005 0.000 1.038 232 T CA 1.627 63.741 62.100 0.023 0.000 1.144 232 T CB -0.521 68.437 68.868 0.150 0.000 0.866 232 T HN 0.251 nan 8.240 nan 0.000 0.434 233 S N 0.424 116.118 115.700 -0.011 0.000 2.419 233 S HA -0.089 4.380 4.470 -0.002 0.000 0.233 233 S C 1.540 175.989 174.600 -0.252 0.000 1.016 233 S CA 0.459 58.560 58.200 -0.166 0.000 0.974 233 S CB -0.415 62.432 63.200 -0.590 0.000 0.786 233 S HN 0.563 nan 8.310 nan 0.000 0.492 234 W N 2.714 123.791 121.300 -0.370 0.000 2.317 234 W HA -0.261 4.397 4.660 -0.003 0.000 0.318 234 W C 2.397 178.731 176.519 -0.308 0.000 1.227 234 W CA 2.223 59.350 57.345 -0.363 0.000 1.269 234 W CB -0.635 28.614 29.460 -0.352 0.000 1.155 234 W HN 0.474 nan 8.180 nan 0.000 0.484 235 T N -2.436 112.011 114.554 -0.178 0.000 3.044 235 T HA 0.241 4.590 4.350 -0.002 0.000 0.255 235 T C 1.701 176.229 174.700 -0.288 0.000 1.073 235 T CA 1.068 63.029 62.100 -0.232 0.000 1.125 235 T CB -0.414 68.355 68.868 -0.165 0.000 0.908 235 T HN 0.349 nan 8.240 nan 0.000 0.480 236 G N 1.579 110.193 108.800 -0.310 0.000 2.684 236 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.332 236 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.332 236 G C 1.120 175.436 174.900 -0.974 0.000 1.306 236 G CA 0.412 45.143 45.100 -0.615 0.000 1.002 236 G HN 1.115 nan 8.290 nan 0.000 0.545 237 G N -0.029 108.050 108.800 -1.201 0.000 2.920 237 G HA2 0.494 4.453 3.960 -0.002 0.000 0.208 237 G HA3 0.494 4.453 3.960 -0.002 0.000 0.208 237 G C 1.569 176.306 174.900 -0.272 0.000 1.159 237 G CA 1.533 46.224 45.100 -0.682 0.000 0.784 237 G HN 2.500 nan 8.290 nan 0.000 0.535 238 G N -2.106 106.538 108.800 -0.259 0.000 2.159 238 G HA2 0.281 4.240 3.960 -0.002 0.000 0.227 238 G HA3 0.281 4.240 3.960 -0.002 0.000 0.227 238 G C 0.178 174.997 174.900 -0.135 0.000 0.986 238 G CA 0.376 45.381 45.100 -0.159 0.000 0.651 238 G HN 1.642 nan 8.290 nan 0.000 0.523 239 A N -1.507 121.228 122.820 -0.142 0.000 2.601 239 A HA 1.014 5.333 4.320 -0.002 0.000 0.291 239 A C 1.101 178.630 177.584 -0.092 0.000 1.075 239 A CA 0.920 52.892 52.037 -0.109 0.000 0.671 239 A CB 0.144 19.104 19.000 -0.067 0.000 1.277 239 A HN 1.782 nan 8.150 nan 0.000 0.417 240 A N 0.427 123.191 122.820 -0.093 0.000 1.927 240 A HA 0.088 4.407 4.320 -0.002 0.000 0.220 240 A C 2.107 179.834 177.584 0.238 0.000 1.185 240 A CA 2.993 55.010 52.037 -0.033 0.000 0.639 240 A CB -0.984 17.926 19.000 -0.149 0.000 0.820 240 A HN 2.226 nan 8.150 nan 0.000 0.451 241 A N -0.588 122.329 122.820 0.161 0.000 2.239 241 A HA 0.234 4.553 4.320 -0.002 0.000 0.209 241 A C 1.617 179.243 177.584 0.070 0.000 1.171 241 A CA 1.532 53.656 52.037 0.146 0.000 0.768 241 A CB -0.525 18.522 19.000 0.079 0.000 0.790 241 A HN 1.169 nan 8.150 nan 0.000 0.478 242 S N -1.027 114.704 115.700 0.052 0.000 3.031 242 S HA 0.373 4.842 4.470 -0.002 0.000 0.253 242 S C 0.099 174.726 174.600 0.045 0.000 0.996 242 S CA -0.431 57.758 58.200 -0.018 0.000 1.098 242 S CB -0.144 62.996 63.200 -0.100 0.000 1.042 242 S HN 0.771 nan 8.310 nan 0.000 0.593 243 R N -0.409 120.204 120.500 0.188 0.000 2.795 243 R HA 0.615 4.954 4.340 -0.002 0.000 0.268 243 R C -0.628 175.674 176.300 0.003 0.000 1.041 243 R CA -1.032 55.091 56.100 0.037 0.000 0.927 243 R CB 0.275 30.429 30.300 -0.243 0.000 1.235 243 R HN 0.108 nan 8.270 nan 0.000 0.463 244 L N 0.804 121.786 121.223 -0.402 0.000 2.408 244 L HA 0.042 4.381 4.340 -0.002 0.000 0.215 244 L C 2.361 178.713 176.870 -0.863 0.000 1.081 244 L CA 0.967 55.519 54.840 -0.479 0.000 0.840 244 L CB 0.056 41.759 42.059 -0.594 0.000 1.002 244 L HN 0.933 nan 8.230 nan 0.000 0.468 245 S N 0.499 115.306 115.700 -1.489 0.000 2.368 245 S HA -0.286 4.183 4.470 -0.002 0.000 0.226 245 S C 1.414 175.454 174.600 -0.933 0.000 1.044 245 S CA 2.046 59.118 58.200 -1.880 0.000 1.062 245 S CB -0.766 61.423 63.200 -1.685 0.000 0.931 245 S HN 0.421 nan 8.310 nan 0.000 0.440 246 D N 1.211 121.120 120.400 -0.818 0.000 2.133 246 D HA -0.103 4.536 4.640 -0.002 0.000 0.195 246 D C 1.532 177.397 176.300 -0.724 0.000 0.997 246 D CA 1.641 55.151 54.000 -0.817 0.000 0.840 246 D CB -0.430 39.700 40.800 -1.117 0.000 0.947 246 D HN 0.720 nan 8.370 nan 0.000 0.452 247 W N 0.425 121.541 121.300 -0.307 0.000 2.443 247 W HA 0.172 4.833 4.660 0.002 0.000 0.296 247 W C 1.918 178.331 176.519 -0.176 0.000 1.202 247 W CA 0.015 57.180 57.345 -0.301 0.000 1.312 247 W CB -0.322 28.798 29.460 -0.566 0.000 1.120 247 W HN -0.085 nan 8.180 nan 0.000 0.536 248 L N -0.315 120.890 121.223 -0.030 0.000 2.375 248 L HA 0.077 4.416 4.340 -0.002 0.000 0.215 248 L C 0.431 177.543 176.870 0.402 0.000 1.108 248 L CA 0.892 55.840 54.840 0.180 0.000 0.830 248 L CB -0.308 41.688 42.059 -0.105 0.000 0.959 248 L HN -0.112 nan 8.230 nan 0.000 0.457 249 D N -0.198 120.333 120.400 0.219 0.000 2.861 249 D HA 0.134 4.773 4.640 -0.002 0.000 0.357 249 D C -1.552 174.814 176.300 0.110 0.000 1.250 249 D CA -1.742 52.431 54.000 0.289 0.000 0.802 249 D CB 0.706 41.773 40.800 0.444 0.000 1.141 249 D HN -0.073 nan 8.370 nan 0.000 0.489 250 P HA -0.060 nan 4.420 nan 0.000 0.218 250 P C 1.051 178.373 177.300 0.037 0.000 1.149 250 P CA 0.594 63.714 63.100 0.033 0.000 0.817 250 P CB 0.239 31.990 31.700 0.084 0.000 0.785 251 A N -0.517 122.345 122.820 0.071 0.000 2.238 251 A HA 0.156 4.475 4.320 -0.002 0.000 0.208 251 A C 1.124 178.735 177.584 0.044 0.000 1.177 251 A CA 0.676 52.743 52.037 0.049 0.000 0.804 251 A CB -1.151 17.880 19.000 0.051 0.000 0.823 251 A HN 0.150 nan 8.150 nan 0.000 0.482 252 S N -0.899 114.834 115.700 0.056 0.000 3.628 252 S HA -0.194 4.275 4.470 -0.002 0.000 0.373 252 S C 1.155 175.792 174.600 0.060 0.000 0.968 252 S CA 1.433 59.666 58.200 0.055 0.000 1.215 252 S CB -1.839 61.373 63.200 0.021 0.000 0.912 252 S HN 1.381 nan 8.310 nan 0.000 0.495 253 T N -1.466 113.137 114.554 0.082 0.000 3.043 253 T HA 0.389 4.738 4.350 -0.002 0.000 0.263 253 T C 2.046 176.777 174.700 0.051 0.000 1.094 253 T CA 1.087 63.217 62.100 0.051 0.000 1.127 253 T CB -0.358 68.531 68.868 0.036 0.000 0.905 253 T HN 2.090 nan 8.240 nan 0.000 0.490 254 G N 1.580 110.439 108.800 0.098 0.000 2.148 254 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.254 254 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.254 254 G C 0.342 175.273 174.900 0.051 0.000 0.981 254 G CA 0.077 45.231 45.100 0.090 0.000 0.670 254 G HN 1.285 nan 8.290 nan 0.000 0.528 255 A N -0.186 122.660 122.820 0.043 0.000 2.565 255 A HA 0.474 4.793 4.320 -0.002 0.000 0.237 255 A C 1.431 179.000 177.584 -0.025 0.000 1.053 255 A CA 1.166 53.162 52.037 -0.068 0.000 0.755 255 A CB 0.304 19.246 19.000 -0.097 0.000 0.980 255 A HN 0.406 nan 8.150 nan 0.000 0.506 256 Q N 0.437 120.165 119.800 -0.120 0.000 2.398 256 Q HA 0.168 4.507 4.340 -0.002 0.000 0.204 256 Q C -0.507 175.649 176.000 0.259 0.000 0.932 256 Q CA 0.815 56.648 55.803 0.049 0.000 0.916 256 Q CB -0.043 28.788 28.738 0.156 0.000 1.024 256 Q HN 0.836 nan 8.270 nan 0.000 0.504 257 F N -0.859 119.082 119.950 -0.015 0.000 2.719 257 F HA 0.652 5.178 4.527 -0.002 0.000 0.309 257 F C -1.027 174.508 175.800 -0.441 0.000 1.138 257 F CA -1.952 55.949 58.000 -0.164 0.000 0.943 257 F CB 0.886 39.868 39.000 -0.031 0.000 1.304 257 F HN -0.144 nan 8.300 nan 0.000 0.445 258 I N -1.103 119.160 120.570 -0.511 0.000 3.006 258 I HA 0.661 4.831 4.170 -0.002 0.000 0.306 258 I C -1.416 174.555 176.117 -0.244 0.000 1.250 258 I CA -0.845 60.164 61.300 -0.484 0.000 0.996 258 I CB 2.386 39.952 38.000 -0.722 0.000 1.261 258 I HN 0.519 nan 8.210 nan 0.000 0.442 259 D N 2.089 122.422 120.400 -0.113 0.000 2.478 259 D HA 0.494 5.133 4.640 -0.002 0.000 0.269 259 D C 0.209 176.495 176.300 -0.023 0.000 1.232 259 D CA -0.020 53.978 54.000 -0.004 0.000 1.059 259 D CB 1.289 42.120 40.800 0.052 0.000 1.104 259 D HN 0.852 nan 8.370 nan 0.000 0.566 260 G N -0.855 107.992 108.800 0.078 0.000 2.535 260 G HA2 0.503 4.462 3.960 -0.002 0.000 0.303 260 G HA3 0.503 4.462 3.960 -0.002 0.000 0.303 260 G C -1.214 173.596 174.900 -0.150 0.000 1.237 260 G CA -0.191 44.878 45.100 -0.052 0.000 0.986 260 G HN 0.294 nan 8.290 nan 0.000 0.494 261 L N -0.344 120.619 121.223 -0.434 0.000 2.436 261 L HA 0.529 4.868 4.340 -0.002 0.000 0.268 261 L C -1.057 175.667 176.870 -0.245 0.000 0.974 261 L CA -0.801 53.904 54.840 -0.224 0.000 0.826 261 L CB 2.218 44.162 42.059 -0.193 0.000 1.291 261 L HN 0.452 nan 8.230 nan 0.000 0.406 262 D N 1.198 121.648 120.400 0.083 0.000 2.348 262 D HA 0.433 5.072 4.640 -0.002 0.000 0.249 262 D C -0.141 176.343 176.300 0.306 0.000 1.110 262 D CA 0.075 54.276 54.000 0.335 0.000 0.967 262 D CB 1.686 42.712 40.800 0.377 0.000 1.139 262 D HN 0.697 nan 8.370 nan 0.000 0.466 263 S N 0.000 115.931 115.700 0.386 0.000 2.498 263 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 263 S CA 0.000 58.409 58.200 0.349 0.000 1.107 263 S CB 0.000 63.363 63.200 0.272 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517