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 1nlr_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTTIcEPFGT TTIQGRYVVQ NNRWGSTAPQ cVTATDTGFR VTQADGSAPT DATA SEQUENCE NGAPKSYPSV FNGcHYTNcS PGTDLPVRLD TVSAAPSSIS YGFVDGAVYN DATA SEQUENCE ASYDIWLDPT ARTDGVNQTE IXIWFNRVGP IQPIGSPVGT ASVGGRTWEV DATA SEQUENCE WSGGNGSNDV LSFVAPSAIS GWSFDVMDFV RATVARGLAE NDWYLTSVQA DATA SEQUENCE GFEPWQNGAG LAVNSFSSTV ET 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 T N 1.081 115.642 114.554 0.012 0.000 2.840 2 T HA 0.578 4.928 4.350 -0.001 0.000 0.287 2 T C -0.517 174.186 174.700 0.004 0.000 0.991 2 T CA -0.440 61.663 62.100 0.005 0.000 0.964 2 T CB 1.489 70.358 68.868 0.001 0.000 0.954 2 T HN 0.144 nan 8.240 nan 0.000 0.438 3 T N 4.060 118.613 114.554 -0.001 0.000 2.837 3 T HA 0.610 4.960 4.350 -0.001 0.000 0.285 3 T C -0.038 174.654 174.700 -0.014 0.000 0.984 3 T CA -0.397 61.700 62.100 -0.005 0.000 1.049 3 T CB 0.306 69.170 68.868 -0.007 0.000 0.947 3 T HN 0.419 nan 8.240 nan 0.000 0.472 4 I N 2.237 122.793 120.570 -0.023 0.000 2.447 4 I HA 0.302 4.472 4.170 -0.001 0.000 0.287 4 I C 0.195 176.284 176.117 -0.047 0.000 1.023 4 I CA -0.619 60.661 61.300 -0.034 0.000 1.083 4 I CB 1.600 39.573 38.000 -0.044 0.000 1.245 4 I HN 0.737 nan 8.210 nan 0.000 0.434 5 c N 2.565 121.136 118.600 -0.047 0.000 3.364 5 c HA 0.165 4.735 4.570 -0.001 0.000 0.340 5 c C 0.795 174.837 174.090 -0.081 0.000 1.336 5 c CA -0.314 55.978 56.329 -0.062 0.000 1.778 5 c CB -0.717 41.762 42.510 -0.051 0.000 2.398 5 c HN 0.699 nan 8.230 nan 0.000 0.667 6 E N 3.057 123.218 120.200 -0.065 0.000 2.452 6 E HA 0.050 4.399 4.350 -0.001 0.000 0.261 6 E C -1.512 174.994 176.600 -0.156 0.000 0.987 6 E CA -1.041 55.315 56.400 -0.074 0.000 0.926 6 E CB 0.165 29.855 29.700 -0.018 0.000 0.934 6 E HN 0.209 nan 8.360 nan 0.000 0.452 7 P HA -0.161 nan 4.420 nan 0.000 0.215 7 P C 0.066 176.929 177.300 -0.729 0.000 1.153 7 P CA 1.417 64.160 63.100 -0.594 0.000 0.853 7 P CB 0.113 31.288 31.700 -0.874 0.000 0.788 8 F N -0.861 119.104 119.950 0.025 0.000 2.708 8 F HA 0.402 4.929 4.527 -0.001 0.000 0.300 8 F C 1.615 177.435 175.800 0.034 0.000 1.118 8 F CA -0.895 57.130 58.000 0.041 0.000 1.307 8 F CB -0.579 38.444 39.000 0.037 0.000 0.986 8 F HN -0.209 nan 8.300 nan 0.000 0.522 9 G N 0.641 109.490 108.800 0.082 0.000 2.483 9 G HA2 0.460 4.420 3.960 -0.001 0.000 0.248 9 G HA3 0.460 4.420 3.960 -0.001 0.000 0.248 9 G C -0.125 174.803 174.900 0.046 0.000 1.248 9 G CA 0.088 45.222 45.100 0.057 0.000 0.838 9 G HN 0.200 nan 8.290 nan 0.000 0.566 10 T N -2.298 112.280 114.554 0.041 0.000 2.864 10 T HA 0.770 5.120 4.350 -0.001 0.000 0.299 10 T C -0.507 174.187 174.700 -0.009 0.000 1.166 10 T CA -0.640 61.469 62.100 0.016 0.000 1.007 10 T CB 2.301 71.204 68.868 0.058 0.000 1.219 10 T HN 0.804 nan 8.240 nan 0.000 0.506 11 T N 0.285 114.814 114.554 -0.042 0.000 2.762 11 T HA 0.764 5.114 4.350 -0.001 0.000 0.301 11 T C -1.227 173.435 174.700 -0.063 0.000 1.299 11 T CA -0.162 61.915 62.100 -0.039 0.000 1.005 11 T CB 1.581 70.433 68.868 -0.027 0.000 1.377 11 T HN 1.325 nan 8.240 nan 0.000 0.504 12 T N 0.609 115.135 114.554 -0.047 0.000 2.885 12 T HA 0.796 5.146 4.350 -0.001 0.000 0.285 12 T C -0.207 174.481 174.700 -0.021 0.000 1.019 12 T CA -0.797 61.271 62.100 -0.054 0.000 1.010 12 T CB 0.828 69.661 68.868 -0.059 0.000 1.022 12 T HN 0.811 nan 8.240 nan 0.000 0.466 13 I N -0.745 119.829 120.570 0.007 0.000 2.785 13 I HA 0.520 4.690 4.170 -0.001 0.000 0.302 13 I C 0.152 176.292 176.117 0.038 0.000 1.069 13 I CA -1.397 59.930 61.300 0.045 0.000 1.045 13 I CB 1.967 40.027 38.000 0.100 0.000 1.236 13 I HN 0.817 nan 8.210 nan 0.000 0.429 14 Q N 2.834 122.654 119.800 0.032 0.000 2.461 14 Q HA -0.231 4.109 4.340 -0.001 0.000 0.264 14 Q C 1.185 177.140 176.000 -0.075 0.000 1.085 14 Q CA 0.912 56.717 55.803 0.003 0.000 1.006 14 Q CB -1.670 27.107 28.738 0.065 0.000 1.437 14 Q HN 1.448 nan 8.270 nan 0.000 0.514 15 G N 0.338 109.093 108.800 -0.075 0.000 2.244 15 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.274 15 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.274 15 G C 0.583 175.377 174.900 -0.176 0.000 1.002 15 G CA 1.373 46.412 45.100 -0.101 0.000 0.740 15 G HN 0.684 nan 8.290 nan 0.000 0.516 16 R N -3.220 117.105 120.500 -0.290 0.000 2.599 16 R HA 0.344 4.683 4.340 -0.001 0.000 0.248 16 R C 0.033 175.989 176.300 -0.573 0.000 0.970 16 R CA -0.354 55.454 56.100 -0.487 0.000 1.188 16 R CB 0.552 30.415 30.300 -0.729 0.000 1.736 16 R HN 0.306 nan 8.270 nan 0.000 0.504 17 Y N 0.670 120.951 120.300 -0.032 0.000 2.549 17 Y HA 0.611 5.161 4.550 -0.001 0.000 0.339 17 Y C 0.012 175.767 175.900 -0.240 0.000 1.053 17 Y CA -1.541 56.511 58.100 -0.079 0.000 1.105 17 Y CB 2.022 40.524 38.460 0.070 0.000 1.258 17 Y HN -0.296 nan 8.280 nan 0.000 0.478 18 V N 2.837 122.531 119.914 -0.368 0.000 2.427 18 V HA 0.427 4.546 4.120 -0.001 0.000 0.286 18 V C -0.498 175.324 176.094 -0.453 0.000 1.034 18 V CA -0.909 61.072 62.300 -0.532 0.000 0.893 18 V CB 1.525 32.761 31.823 -0.978 0.000 0.982 18 V HN 0.519 nan 8.190 nan 0.000 0.452 19 V N 6.019 125.778 119.914 -0.259 0.000 2.427 19 V HA 0.453 4.572 4.120 -0.001 0.000 0.286 19 V C -0.072 175.882 176.094 -0.233 0.000 1.034 19 V CA -0.436 61.693 62.300 -0.284 0.000 0.893 19 V CB 1.531 33.230 31.823 -0.207 0.000 0.982 19 V HN 1.032 nan 8.190 nan 0.000 0.452 20 Q N 2.943 122.585 119.800 -0.263 0.000 2.337 20 Q HA 0.464 4.804 4.340 -0.001 0.000 0.270 20 Q C 0.141 176.023 176.000 -0.198 0.000 1.043 20 Q CA -0.808 54.937 55.803 -0.096 0.000 0.794 20 Q CB 1.741 30.558 28.738 0.132 0.000 1.281 20 Q HN 0.428 nan 8.270 nan 0.000 0.446 21 N N 2.609 121.233 118.700 -0.126 0.000 2.106 21 N HA -0.201 4.539 4.740 -0.001 0.000 0.188 21 N C -0.015 175.438 175.510 -0.096 0.000 1.029 21 N CA 1.559 54.522 53.050 -0.145 0.000 0.848 21 N CB -0.225 38.187 38.487 -0.126 0.000 1.007 21 N HN 0.918 nan 8.380 nan 0.000 0.423 22 N N 0.055 118.757 118.700 0.003 0.000 2.714 22 N HA -0.239 4.501 4.740 -0.001 0.000 0.253 22 N C -0.938 174.613 175.510 0.069 0.000 1.024 22 N CA 0.319 53.473 53.050 0.172 0.000 0.726 22 N CB -1.134 37.516 38.487 0.270 0.000 0.908 22 N HN 0.385 nan 8.380 nan 0.000 0.542 23 R N 1.459 121.852 120.500 -0.178 0.000 4.071 23 R HA 0.081 4.421 4.340 -0.001 0.000 0.220 23 R C 1.385 177.534 176.300 -0.252 0.000 1.614 23 R CA -0.265 55.660 56.100 -0.291 0.000 1.505 23 R CB -0.576 29.542 30.300 -0.303 0.000 1.384 23 R HN 0.565 nan 8.270 nan 0.000 0.758 24 W N 1.025 122.306 121.300 -0.032 0.000 2.770 24 W HA 0.194 4.854 4.660 -0.001 0.000 0.256 24 W C 0.286 176.828 176.519 0.037 0.000 1.291 24 W CA 0.549 57.950 57.345 0.094 0.000 1.396 24 W CB 0.205 29.771 29.460 0.178 0.000 1.114 24 W HN 0.357 nan 8.180 nan 0.000 0.637 25 G N 0.738 109.221 108.800 -0.528 0.000 3.993 25 G HA2 0.295 4.255 3.960 -0.001 0.000 0.294 25 G HA3 0.295 4.255 3.960 -0.001 0.000 0.294 25 G C -0.721 173.987 174.900 -0.321 0.000 1.043 25 G CA 0.003 44.830 45.100 -0.455 0.000 0.839 25 G HN 0.074 nan 8.290 nan 0.000 0.516 26 S N -1.007 114.551 115.700 -0.237 0.000 2.550 26 S HA 0.526 4.995 4.470 -0.001 0.000 0.270 26 S C 0.860 175.391 174.600 -0.116 0.000 1.145 26 S CA 0.354 58.451 58.200 -0.173 0.000 0.852 26 S CB 1.508 64.578 63.200 -0.217 0.000 1.119 26 S HN 0.338 nan 8.310 nan 0.000 0.465 27 T N 0.279 114.786 114.554 -0.079 0.000 3.023 27 T HA 0.553 4.902 4.350 -0.001 0.000 0.253 27 T C 0.660 175.321 174.700 -0.066 0.000 1.038 27 T CA 0.407 62.470 62.100 -0.061 0.000 0.962 27 T CB 0.079 68.928 68.868 -0.031 0.000 1.018 27 T HN 0.824 nan 8.240 nan 0.000 0.521 28 A N 2.595 125.370 122.820 -0.075 0.000 2.304 28 A HA 0.684 5.003 4.320 -0.001 0.000 0.271 28 A C -2.559 174.975 177.584 -0.083 0.000 1.091 28 A CA -1.839 50.157 52.037 -0.067 0.000 0.812 28 A CB -0.053 18.910 19.000 -0.060 0.000 1.056 28 A HN 0.233 nan 8.150 nan 0.000 0.489 29 P HA 0.137 nan 4.420 nan 0.000 0.265 29 P C -0.728 176.519 177.300 -0.088 0.000 1.193 29 P CA 0.380 63.434 63.100 -0.076 0.000 0.765 29 P CB 0.360 32.025 31.700 -0.058 0.000 0.823 30 Q N 2.114 121.853 119.800 -0.102 0.000 2.315 30 Q HA 0.560 4.899 4.340 -0.001 0.000 0.273 30 Q C -1.906 174.038 176.000 -0.093 0.000 1.053 30 Q CA -0.552 55.189 55.803 -0.103 0.000 0.817 30 Q CB 1.392 30.050 28.738 -0.133 0.000 1.326 30 Q HN 0.439 nan 8.270 nan 0.000 0.423 31 c N 2.455 121.013 118.600 -0.071 0.000 2.797 31 c HA 0.850 5.420 4.570 -0.001 0.000 0.306 31 c C -0.470 173.601 174.090 -0.032 0.000 1.207 31 c CA -0.699 55.596 56.329 -0.056 0.000 1.507 31 c CB 1.346 43.831 42.510 -0.041 0.000 2.028 31 c HN 0.680 nan 8.230 nan 0.000 0.475 32 V N -0.292 119.606 119.914 -0.025 0.000 2.864 32 V HA 0.880 4.999 4.120 -0.001 0.000 0.314 32 V C -0.469 175.649 176.094 0.039 0.000 1.073 32 V CA -0.214 62.108 62.300 0.036 0.000 0.956 32 V CB 1.787 33.597 31.823 -0.022 0.000 1.023 32 V HN 0.830 nan 8.190 nan 0.000 0.435 33 T N 3.021 117.632 114.554 0.096 0.000 2.833 33 T HA 0.733 5.083 4.350 -0.001 0.000 0.297 33 T C 0.105 174.872 174.700 0.112 0.000 1.015 33 T CA 0.131 62.270 62.100 0.066 0.000 0.963 33 T CB 1.093 69.984 68.868 0.039 0.000 0.955 33 T HN 1.348 nan 8.240 nan 0.000 0.449 34 A N 3.551 126.420 122.820 0.082 0.000 2.450 34 A HA 0.623 4.942 4.320 -0.001 0.000 0.255 34 A C 0.983 178.610 177.584 0.072 0.000 1.096 34 A CA -0.355 51.741 52.037 0.098 0.000 0.778 34 A CB 0.009 19.036 19.000 0.045 0.000 1.031 34 A HN 0.836 nan 8.150 nan 0.000 0.494 35 T N -0.996 113.606 114.554 0.081 0.000 2.844 35 T HA 0.409 4.758 4.350 -0.001 0.000 0.274 35 T C 0.604 175.334 174.700 0.050 0.000 0.991 35 T CA 0.141 62.270 62.100 0.048 0.000 0.983 35 T CB 0.678 69.565 68.868 0.031 0.000 1.310 35 T HN 0.360 nan 8.240 nan 0.000 0.596 36 D N 0.667 121.089 120.400 0.038 0.000 2.117 36 D HA -0.036 4.603 4.640 -0.001 0.000 0.197 36 D C 2.016 178.355 176.300 0.063 0.000 0.987 36 D CA 2.122 56.148 54.000 0.042 0.000 0.829 36 D CB -0.261 40.556 40.800 0.029 0.000 0.961 36 D HN 0.806 nan 8.370 nan 0.000 0.460 37 T N -3.911 110.678 114.554 0.058 0.000 3.044 37 T HA 0.567 4.917 4.350 -0.001 0.000 0.260 37 T C 0.787 175.536 174.700 0.081 0.000 1.019 37 T CA 0.201 62.347 62.100 0.077 0.000 0.921 37 T CB 1.258 70.154 68.868 0.047 0.000 1.053 37 T HN 0.136 nan 8.240 nan 0.000 0.533 38 G N 1.377 110.221 108.800 0.074 0.000 2.637 38 G HA2 0.521 4.481 3.960 -0.001 0.000 0.112 38 G HA3 0.521 4.481 3.960 -0.001 0.000 0.112 38 G C -1.780 173.222 174.900 0.170 0.000 1.181 38 G CA -0.404 44.741 45.100 0.075 0.000 1.150 38 G HN 0.656 nan 8.290 nan 0.000 0.561 39 F N -0.376 119.552 119.950 -0.038 0.000 2.713 39 F HA 0.873 5.400 4.527 -0.001 0.000 0.311 39 F C -0.911 174.888 175.800 -0.003 0.000 1.141 39 F CA -1.411 56.572 58.000 -0.028 0.000 0.939 39 F CB 1.185 40.157 39.000 -0.048 0.000 1.325 39 F HN 0.755 nan 8.300 nan 0.000 0.453 40 R N 1.072 121.615 120.500 0.073 0.000 2.750 40 R HA 0.811 5.151 4.340 -0.001 0.000 0.281 40 R C -1.932 174.450 176.300 0.137 0.000 0.972 40 R CA -1.263 54.809 56.100 -0.047 0.000 0.912 40 R CB 2.000 32.262 30.300 -0.064 0.000 1.187 40 R HN 0.540 nan 8.270 nan 0.000 0.464 41 V N 2.375 122.305 119.914 0.026 0.000 2.405 41 V HA 0.077 4.197 4.120 -0.001 0.000 0.264 41 V C 1.137 177.206 176.094 -0.042 0.000 1.048 41 V CA 0.209 62.522 62.300 0.021 0.000 0.966 41 V CB 0.806 32.577 31.823 -0.086 0.000 1.015 41 V HN 1.096 nan 8.190 nan 0.000 0.477 42 T N 1.006 115.549 114.554 -0.019 0.000 3.022 42 T HA 0.200 4.550 4.350 -0.001 0.000 0.250 42 T C 0.377 175.049 174.700 -0.047 0.000 1.060 42 T CA 0.035 62.114 62.100 -0.036 0.000 1.013 42 T CB 0.327 69.184 68.868 -0.019 0.000 0.982 42 T HN 0.567 nan 8.240 nan 0.000 0.508 43 Q N -0.050 119.718 119.800 -0.052 0.000 2.320 43 Q HA 0.614 4.953 4.340 -0.001 0.000 0.272 43 Q C -2.228 173.729 176.000 -0.072 0.000 1.023 43 Q CA -0.828 54.940 55.803 -0.059 0.000 0.855 43 Q CB 2.066 30.774 28.738 -0.051 0.000 1.367 43 Q HN 0.255 nan 8.270 nan 0.000 0.406 44 A N 3.644 126.418 122.820 -0.077 0.000 3.277 44 A HA 0.325 4.645 4.320 -0.001 0.000 0.281 44 A C -1.352 176.187 177.584 -0.075 0.000 1.179 44 A CA -0.620 51.364 52.037 -0.087 0.000 0.879 44 A CB 0.457 19.396 19.000 -0.102 0.000 1.374 44 A HN 0.710 nan 8.150 nan 0.000 0.590 45 D N 0.725 121.084 120.400 -0.069 0.000 2.358 45 D HA 0.569 5.208 4.640 -0.001 0.000 0.244 45 D C 0.965 177.231 176.300 -0.056 0.000 1.163 45 D CA 1.737 55.705 54.000 -0.055 0.000 0.945 45 D CB 1.300 42.070 40.800 -0.049 0.000 1.152 45 D HN 1.367 nan 8.370 nan 0.000 0.451 46 G N -0.287 108.490 108.800 -0.038 0.000 2.699 46 G HA2 0.065 4.024 3.960 -0.001 0.000 0.686 46 G HA3 0.065 4.024 3.960 -0.001 0.000 0.686 46 G C -0.789 174.100 174.900 -0.018 0.000 1.301 46 G CA -0.568 44.512 45.100 -0.033 0.000 0.816 46 G HN 0.487 nan 8.290 nan 0.000 0.595 47 S N -0.482 115.217 115.700 -0.002 0.000 2.548 47 S HA 0.870 5.340 4.470 -0.001 0.000 0.276 47 S C 0.227 174.854 174.600 0.046 0.000 1.129 47 S CA 0.244 58.465 58.200 0.036 0.000 0.931 47 S CB 1.751 64.979 63.200 0.046 0.000 1.068 47 S HN 2.048 nan 8.310 nan 0.000 0.480 48 A N 3.631 126.507 122.820 0.092 0.000 2.337 48 A HA 0.866 5.186 4.320 -0.001 0.000 0.329 48 A C -2.926 174.817 177.584 0.265 0.000 1.146 48 A CA -2.142 49.964 52.037 0.115 0.000 0.800 48 A CB 0.242 19.245 19.000 0.006 0.000 1.220 48 A HN 0.481 nan 8.150 nan 0.000 0.472 49 P HA 0.046 nan 4.420 nan 0.000 0.262 49 P C 1.067 178.524 177.300 0.262 0.000 1.182 49 P CA 0.436 63.646 63.100 0.183 0.000 0.761 49 P CB 0.448 32.227 31.700 0.132 0.000 0.795 50 T N -0.911 113.696 114.554 0.089 0.000 3.113 50 T HA -0.134 4.215 4.350 -0.001 0.000 0.263 50 T C 0.935 175.576 174.700 -0.098 0.000 1.143 50 T CA 1.061 63.058 62.100 -0.170 0.000 1.090 50 T CB -1.116 67.582 68.868 -0.283 0.000 0.922 50 T HN 0.577 nan 8.240 nan 0.000 0.521 51 N N 0.164 118.895 118.700 0.052 0.000 2.280 51 N HA 0.344 5.084 4.740 -0.001 0.000 0.192 51 N C 0.864 176.473 175.510 0.165 0.000 1.109 51 N CA -0.384 52.713 53.050 0.078 0.000 0.855 51 N CB 0.319 38.841 38.487 0.058 0.000 0.974 51 N HN 0.402 nan 8.380 nan 0.000 0.482 52 G N -0.145 108.820 108.800 0.276 0.000 3.209 52 G HA2 0.685 4.644 3.960 -0.001 0.000 0.236 52 G HA3 0.685 4.644 3.960 -0.001 0.000 0.236 52 G C -0.977 174.210 174.900 0.478 0.000 1.329 52 G CA -0.728 44.556 45.100 0.308 0.000 1.015 52 G HN 0.281 nan 8.290 nan 0.000 0.571 53 A N 0.614 123.627 122.820 0.322 0.000 2.425 53 A HA 0.633 4.952 4.320 -0.001 0.000 0.242 53 A C -1.623 175.876 177.584 -0.142 0.000 1.077 53 A CA -0.714 51.475 52.037 0.254 0.000 0.781 53 A CB -0.016 19.185 19.000 0.335 0.000 1.020 53 A HN 0.488 nan 8.150 nan 0.000 0.494 54 P HA 0.182 nan 4.420 nan 0.000 0.277 54 P C -0.063 176.660 177.300 -0.962 0.000 1.276 54 P CA -0.225 61.917 63.100 -1.598 0.000 0.788 54 P CB 0.695 31.309 31.700 -1.809 0.000 1.114 55 K N -0.633 119.277 120.400 -0.816 0.000 2.228 55 K HA 0.059 4.378 4.320 -0.001 0.000 0.202 55 K C 0.899 176.941 176.600 -0.930 0.000 1.051 55 K CA 0.934 56.822 56.287 -0.666 0.000 0.960 55 K CB -0.034 32.226 32.500 -0.400 0.000 0.743 55 K HN 0.664 nan 8.250 nan 0.000 0.458 56 S N -1.562 113.593 115.700 -0.909 0.000 2.660 56 S HA 0.183 4.652 4.470 -0.001 0.000 0.264 56 S C -1.927 172.581 174.600 -0.152 0.000 1.131 56 S CA -1.069 56.652 58.200 -0.799 0.000 0.846 56 S CB 0.535 63.483 63.200 -0.421 0.000 1.151 56 S HN 0.144 nan 8.310 nan 0.000 0.486 57 Y N 1.991 122.296 120.300 0.008 0.000 2.516 57 Y HA 0.482 5.032 4.550 -0.001 0.000 0.329 57 Y C -3.018 172.944 175.900 0.103 0.000 1.095 57 Y CA -1.962 56.229 58.100 0.152 0.000 1.213 57 Y CB 1.452 40.108 38.460 0.325 0.000 1.109 57 Y HN 0.535 nan 8.280 nan 0.000 0.630 58 P HA 0.247 nan 4.420 nan 0.000 0.271 58 P C -0.665 176.351 177.300 -0.474 0.000 1.220 58 P CA 0.715 63.654 63.100 -0.268 0.000 0.768 58 P CB 1.387 33.042 31.700 -0.075 0.000 0.848 59 S N 1.818 117.069 115.700 -0.749 0.000 2.636 59 S HA 0.516 4.985 4.470 -0.001 0.000 0.266 59 S C -1.187 173.075 174.600 -0.563 0.000 1.147 59 S CA -0.843 56.972 58.200 -0.641 0.000 0.815 59 S CB 1.309 64.014 63.200 -0.826 0.000 1.119 59 S HN 0.359 nan 8.310 nan 0.000 0.470 60 V N 2.052 121.737 119.914 -0.380 0.000 2.680 60 V HA 0.963 5.082 4.120 -0.001 0.000 0.309 60 V C -1.697 174.132 176.094 -0.443 0.000 1.052 60 V CA -0.844 61.207 62.300 -0.414 0.000 0.908 60 V CB 1.351 32.940 31.823 -0.390 0.000 1.001 60 V HN 1.217 nan 8.190 nan 0.000 0.431 61 F N 3.478 123.294 119.950 -0.224 0.000 2.645 61 F HA 0.696 5.223 4.527 -0.001 0.000 0.310 61 F C -1.162 174.829 175.800 0.318 0.000 1.102 61 F CA -1.181 56.810 58.000 -0.015 0.000 0.952 61 F CB 1.590 40.601 39.000 0.018 0.000 1.326 61 F HN 0.487 nan 8.300 nan 0.000 0.456 62 N N 0.967 120.058 118.700 0.651 0.000 2.392 62 N HA 0.738 5.478 4.740 -0.001 0.000 0.283 62 N C -0.170 175.663 175.510 0.538 0.000 1.003 62 N CA 0.668 54.065 53.050 0.579 0.000 0.892 62 N CB 1.781 40.610 38.487 0.569 0.000 1.193 62 N HN 1.419 nan 8.380 nan 0.000 0.487 63 G N 1.132 110.205 108.800 0.454 0.000 2.306 63 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.262 63 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.262 63 G C -1.538 173.597 174.900 0.393 0.000 1.263 63 G CA -0.572 44.746 45.100 0.363 0.000 1.088 63 G HN 0.727 nan 8.290 nan 0.000 0.489 64 c N -0.065 118.664 118.600 0.214 0.000 2.319 64 c HA 0.766 5.335 4.570 -0.001 0.000 0.323 64 c C -0.221 173.832 174.090 -0.061 0.000 1.277 64 c CA -0.383 56.017 56.329 0.119 0.000 1.517 64 c CB 0.331 42.858 42.510 0.029 0.000 2.206 64 c HN 0.871 nan 8.230 nan 0.000 0.486 65 H N 1.569 120.491 119.070 -0.247 0.000 2.887 65 H HA 0.409 4.964 4.556 -0.001 0.000 0.300 65 H C -0.740 174.486 175.328 -0.171 0.000 1.038 65 H CA -0.370 55.406 56.048 -0.453 0.000 1.352 65 H CB -0.072 29.218 29.762 -0.787 0.000 1.473 65 H HN 0.678 nan 8.280 nan 0.000 0.503 66 Y N 3.397 123.395 120.300 -0.503 0.000 3.001 66 Y HA -0.338 4.212 4.550 -0.001 0.000 0.199 66 Y C 1.310 177.098 175.900 -0.186 0.000 1.320 66 Y CA 1.282 59.152 58.100 -0.384 0.000 0.974 66 Y CB -2.365 35.788 38.460 -0.513 0.000 1.291 66 Y HN 1.015 nan 8.280 nan 0.000 0.465 67 T N -2.784 111.733 114.554 -0.061 0.000 7.880 67 T HA -0.356 3.994 4.350 -0.001 0.000 0.303 67 T C 0.210 174.939 174.700 0.048 0.000 2.087 67 T CA 1.176 63.267 62.100 -0.014 0.000 3.396 67 T CB -0.985 67.879 68.868 -0.007 0.000 1.703 67 T HN 0.771 nan 8.240 nan 0.000 0.997 68 N N 1.158 119.927 118.700 0.115 0.000 2.439 68 N HA 0.416 5.156 4.740 -0.001 0.000 0.243 68 N C -0.689 175.005 175.510 0.306 0.000 1.088 68 N CA -0.374 52.805 53.050 0.215 0.000 0.940 68 N CB 0.275 38.955 38.487 0.321 0.000 1.180 68 N HN 0.401 nan 8.380 nan 0.000 0.505 69 c N 2.769 121.490 118.600 0.201 0.000 2.303 69 c HA 0.381 4.951 4.570 -0.001 0.000 0.326 69 c C 0.695 174.868 174.090 0.138 0.000 1.285 69 c CA -0.962 55.491 56.329 0.206 0.000 1.675 69 c CB 0.121 42.699 42.510 0.112 0.000 2.289 69 c HN 0.766 nan 8.230 nan 0.000 0.512 70 S N 3.623 119.405 115.700 0.136 0.000 2.573 70 S HA 0.219 4.688 4.470 -0.001 0.000 0.277 70 S C -2.715 171.880 174.600 -0.008 0.000 1.346 70 S CA -0.643 57.553 58.200 -0.006 0.000 1.034 70 S CB -0.361 62.826 63.200 -0.022 0.000 0.879 70 S HN 0.619 nan 8.310 nan 0.000 0.528 71 P HA 0.255 nan 4.420 nan 0.000 0.266 71 P C 0.918 178.185 177.300 -0.056 0.000 1.215 71 P CA 1.013 64.084 63.100 -0.049 0.000 0.763 71 P CB -0.051 31.609 31.700 -0.067 0.000 0.806 72 G N 1.921 110.704 108.800 -0.028 0.000 2.198 72 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 72 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 72 G C 0.456 175.349 174.900 -0.012 0.000 1.025 72 G CA 0.331 45.416 45.100 -0.024 0.000 0.769 72 G HN 0.756 nan 8.290 nan 0.000 0.507 73 T N -0.827 113.736 114.554 0.014 0.000 2.926 73 T HA 0.352 4.702 4.350 -0.001 0.000 0.307 73 T C 1.205 175.936 174.700 0.051 0.000 1.059 73 T CA 0.549 62.678 62.100 0.048 0.000 1.122 73 T CB 0.406 69.336 68.868 0.104 0.000 0.972 73 T HN 0.110 nan 8.240 nan 0.000 0.545 74 D N 2.215 122.651 120.400 0.061 0.000 2.349 74 D HA 0.156 4.795 4.640 -0.001 0.000 0.215 74 D C 0.107 176.458 176.300 0.085 0.000 1.016 74 D CA 0.223 54.260 54.000 0.061 0.000 0.870 74 D CB 0.114 40.944 40.800 0.050 0.000 0.917 74 D HN 0.236 nan 8.370 nan 0.000 0.524 75 L N 0.992 122.279 121.223 0.108 0.000 2.375 75 L HA 0.388 4.728 4.340 -0.001 0.000 0.268 75 L C -2.100 174.836 176.870 0.109 0.000 1.058 75 L CA -2.150 52.769 54.840 0.130 0.000 0.803 75 L CB 0.374 42.531 42.059 0.163 0.000 1.212 75 L HN -0.266 nan 8.230 nan 0.000 0.451 76 P HA 0.212 nan 4.420 nan 0.000 0.276 76 P C -0.985 176.446 177.300 0.218 0.000 1.230 76 P CA -0.145 63.051 63.100 0.161 0.000 0.776 76 P CB 1.128 32.901 31.700 0.123 0.000 0.888 77 V N 3.836 123.889 119.914 0.231 0.000 2.769 77 V HA 0.460 4.579 4.120 -0.001 0.000 0.312 77 V C -0.089 176.066 176.094 0.101 0.000 1.061 77 V CA -1.267 61.136 62.300 0.172 0.000 0.931 77 V CB 2.023 33.907 31.823 0.102 0.000 1.010 77 V HN 0.406 nan 8.190 nan 0.000 0.433 78 R N 3.795 124.262 120.500 -0.056 0.000 2.389 78 R HA 0.365 4.704 4.340 -0.001 0.000 0.295 78 R C 0.951 177.168 176.300 -0.139 0.000 1.075 78 R CA -0.145 55.747 56.100 -0.346 0.000 1.005 78 R CB 0.839 30.880 30.300 -0.431 0.000 0.987 78 R HN 0.860 nan 8.270 nan 0.000 0.452 79 L N 2.653 123.804 121.223 -0.119 0.000 2.191 79 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 79 L C 1.218 178.069 176.870 -0.032 0.000 1.103 79 L CA 1.185 56.008 54.840 -0.028 0.000 0.769 79 L CB -0.286 41.779 42.059 0.010 0.000 0.908 79 L HN 0.760 nan 8.230 nan 0.000 0.438 80 D N -2.152 118.217 120.400 -0.052 0.000 2.349 80 D HA -0.114 4.526 4.640 -0.001 0.000 0.224 80 D C 1.623 177.906 176.300 -0.028 0.000 1.029 80 D CA 1.038 55.017 54.000 -0.034 0.000 0.879 80 D CB -0.431 40.350 40.800 -0.032 0.000 0.906 80 D HN 0.303 nan 8.370 nan 0.000 0.528 81 T N -2.827 111.709 114.554 -0.030 0.000 3.069 81 T HA 0.239 4.589 4.350 -0.001 0.000 0.252 81 T C 0.575 175.270 174.700 -0.007 0.000 1.053 81 T CA -0.412 61.678 62.100 -0.015 0.000 0.964 81 T CB -0.077 68.784 68.868 -0.012 0.000 1.005 81 T HN -0.082 nan 8.240 nan 0.000 0.532 82 V N 3.509 123.418 119.914 -0.007 0.000 2.383 82 V HA 0.358 4.478 4.120 -0.001 0.000 0.275 82 V C 1.526 177.616 176.094 -0.006 0.000 1.036 82 V CA -0.035 62.264 62.300 -0.001 0.000 0.889 82 V CB 1.139 32.966 31.823 0.007 0.000 0.985 82 V HN 0.595 nan 8.190 nan 0.000 0.459 83 S N 3.606 119.301 115.700 -0.008 0.000 2.425 83 S HA 0.425 4.894 4.470 -0.001 0.000 0.225 83 S C 0.665 175.254 174.600 -0.017 0.000 1.024 83 S CA 0.449 58.642 58.200 -0.012 0.000 0.951 83 S CB 0.279 63.472 63.200 -0.011 0.000 0.796 83 S HN 1.317 nan 8.310 nan 0.000 0.498 84 A N -0.234 122.574 122.820 -0.020 0.000 2.594 84 A HA 0.783 5.102 4.320 -0.001 0.000 0.296 84 A C -1.034 176.528 177.584 -0.037 0.000 1.056 84 A CA -0.312 51.705 52.037 -0.033 0.000 0.693 84 A CB 0.720 19.694 19.000 -0.043 0.000 1.278 84 A HN 1.120 nan 8.150 nan 0.000 0.408 85 A N 2.552 125.338 122.820 -0.057 0.000 3.159 85 A HA 0.711 5.031 4.320 -0.001 0.000 0.330 85 A C -2.847 174.640 177.584 -0.161 0.000 1.032 85 A CA -1.338 50.659 52.037 -0.067 0.000 0.841 85 A CB 0.134 19.120 19.000 -0.023 0.000 1.093 85 A HN 0.485 nan 8.150 nan 0.000 0.478 86 P HA 0.245 nan 4.420 nan 0.000 0.271 86 P C -0.081 176.985 177.300 -0.389 0.000 1.216 86 P CA 0.456 63.381 63.100 -0.293 0.000 0.776 86 P CB 1.561 33.139 31.700 -0.203 0.000 0.881 87 S N 1.415 116.728 115.700 -0.645 0.000 2.546 87 S HA 0.654 5.124 4.470 -0.001 0.000 0.274 87 S C -1.123 173.176 174.600 -0.503 0.000 1.121 87 S CA -0.401 57.440 58.200 -0.599 0.000 0.887 87 S CB 0.981 63.828 63.200 -0.588 0.000 1.094 87 S HN 0.378 nan 8.310 nan 0.000 0.474 88 S N 2.222 117.750 115.700 -0.286 0.000 2.569 88 S HA 0.804 5.273 4.470 -0.001 0.000 0.280 88 S C -1.323 173.305 174.600 0.048 0.000 1.111 88 S CA -0.642 57.528 58.200 -0.051 0.000 0.887 88 S CB 1.610 64.772 63.200 -0.062 0.000 1.095 88 S HN 0.803 nan 8.310 nan 0.000 0.476 89 I N 0.983 121.665 120.570 0.187 0.000 2.841 89 I HA 0.600 4.769 4.170 -0.001 0.000 0.298 89 I C -1.421 174.730 176.117 0.057 0.000 1.304 89 I CA -0.063 61.280 61.300 0.071 0.000 1.019 89 I CB 2.174 40.168 38.000 -0.009 0.000 1.282 89 I HN 0.621 nan 8.210 nan 0.000 0.432 90 S N 5.118 120.767 115.700 -0.085 0.000 2.707 90 S HA 0.571 5.040 4.470 -0.001 0.000 0.312 90 S C -1.582 172.923 174.600 -0.159 0.000 1.116 90 S CA -0.269 57.907 58.200 -0.039 0.000 1.078 90 S CB 0.432 63.625 63.200 -0.013 0.000 0.997 90 S HN 0.435 nan 8.310 nan 0.000 0.477 91 Y N 2.152 122.376 120.300 -0.127 0.000 2.387 91 Y HA 0.632 5.181 4.550 -0.000 0.000 0.330 91 Y C 0.944 176.545 175.900 -0.498 0.000 1.133 91 Y CA -0.487 57.435 58.100 -0.297 0.000 1.152 91 Y CB 1.867 40.101 38.460 -0.378 0.000 1.215 91 Y HN 0.765 nan 8.280 nan 0.000 0.466 92 G N 3.364 112.080 108.800 -0.140 0.000 2.437 92 G HA2 0.550 4.509 3.960 -0.001 0.000 0.315 92 G HA3 0.550 4.509 3.960 -0.001 0.000 0.315 92 G C -1.535 173.265 174.900 -0.168 0.000 1.210 92 G CA -0.285 44.693 45.100 -0.204 0.000 0.943 92 G HN 0.271 nan 8.290 nan 0.000 0.471 93 F N 1.146 121.161 119.950 0.109 0.000 2.483 93 F HA 0.730 5.257 4.527 -0.000 0.000 0.329 93 F C 0.541 176.333 175.800 -0.014 0.000 1.064 93 F CA -1.311 56.728 58.000 0.065 0.000 0.986 93 F CB 2.166 41.282 39.000 0.193 0.000 1.218 93 F HN 0.455 nan 8.300 nan 0.000 0.484 94 V N -1.682 118.317 119.914 0.142 0.000 3.078 94 V HA 0.511 4.630 4.120 -0.001 0.000 0.311 94 V C -0.334 175.813 176.094 0.088 0.000 1.138 94 V CA -0.929 61.399 62.300 0.047 0.000 1.007 94 V CB 1.917 33.700 31.823 -0.065 0.000 1.045 94 V HN 0.726 nan 8.190 nan 0.000 0.432 95 D N 0.880 121.320 120.400 0.066 0.000 2.349 95 D HA 0.155 4.794 4.640 -0.001 0.000 0.215 95 D C 1.116 177.452 176.300 0.060 0.000 1.016 95 D CA 0.979 55.025 54.000 0.075 0.000 0.870 95 D CB 0.220 41.052 40.800 0.052 0.000 0.917 95 D HN 0.949 nan 8.370 nan 0.000 0.524 96 G N -0.346 108.473 108.800 0.033 0.000 4.433 96 G HA2 0.558 4.517 3.960 -0.001 0.000 0.304 96 G HA3 0.558 4.517 3.960 -0.001 0.000 0.304 96 G C -0.282 174.637 174.900 0.031 0.000 1.254 96 G CA -0.080 45.036 45.100 0.027 0.000 0.999 96 G HN 0.457 nan 8.290 nan 0.000 0.576 97 A N -0.305 122.564 122.820 0.082 0.000 2.454 97 A HA 0.769 5.089 4.320 -0.001 0.000 0.302 97 A C -1.097 176.651 177.584 0.274 0.000 1.079 97 A CA -0.518 51.588 52.037 0.114 0.000 0.731 97 A CB 2.077 21.052 19.000 -0.041 0.000 1.299 97 A HN 0.324 nan 8.150 nan 0.000 0.413 98 V N 2.959 123.018 119.914 0.241 0.000 2.333 98 V HA 0.618 4.738 4.120 -0.001 0.000 0.274 98 V C -0.695 175.629 176.094 0.384 0.000 1.028 98 V CA 0.066 62.490 62.300 0.206 0.000 0.851 98 V CB -0.276 31.615 31.823 0.113 0.000 1.000 98 V HN 1.025 nan 8.190 nan 0.000 0.456 99 Y N 3.132 123.481 120.300 0.081 0.000 2.779 99 Y HA 0.670 5.220 4.550 -0.001 0.000 0.340 99 Y C -1.124 174.794 175.900 0.031 0.000 1.252 99 Y CA -1.961 56.254 58.100 0.192 0.000 1.072 99 Y CB 1.062 39.591 38.460 0.115 0.000 1.343 99 Y HN 0.596 nan 8.280 nan 0.000 0.450 100 N N 1.020 119.747 118.700 0.044 0.000 2.328 100 N HA 0.792 5.531 4.740 -0.001 0.000 0.299 100 N C -1.646 173.913 175.510 0.082 0.000 1.179 100 N CA -0.537 52.311 53.050 -0.338 0.000 0.793 100 N CB 2.335 40.163 38.487 -1.099 0.000 1.366 100 N HN 1.060 nan 8.380 nan 0.000 0.493 101 A N 0.369 123.159 122.820 -0.050 0.000 2.258 101 A HA 0.712 5.031 4.320 -0.001 0.000 0.316 101 A C -0.589 176.911 177.584 -0.140 0.000 1.279 101 A CA -0.449 51.477 52.037 -0.185 0.000 0.876 101 A CB -0.298 18.412 19.000 -0.484 0.000 1.170 101 A HN 0.977 nan 8.150 nan 0.000 0.520 102 S N 1.511 117.203 115.700 -0.014 0.000 2.556 102 S HA 0.709 5.178 4.470 -0.001 0.000 0.271 102 S C -1.255 173.542 174.600 0.329 0.000 1.135 102 S CA -0.650 57.680 58.200 0.217 0.000 0.858 102 S CB 0.696 63.918 63.200 0.037 0.000 1.114 102 S HN 0.466 nan 8.310 nan 0.000 0.468 103 Y N 0.752 121.200 120.300 0.247 0.000 2.352 103 Y HA 0.545 5.095 4.550 -0.001 0.000 0.326 103 Y C -0.257 175.731 175.900 0.147 0.000 1.166 103 Y CA -0.101 58.131 58.100 0.219 0.000 1.182 103 Y CB 1.248 39.833 38.460 0.209 0.000 1.216 103 Y HN 0.658 nan 8.280 nan 0.000 0.474 104 D N 3.520 124.066 120.400 0.243 0.000 2.481 104 D HA 0.417 5.056 4.640 -0.001 0.000 0.246 104 D C -0.968 175.345 176.300 0.021 0.000 1.109 104 D CA -0.124 53.859 54.000 -0.029 0.000 0.845 104 D CB 1.331 42.038 40.800 -0.155 0.000 1.160 104 D HN 0.315 nan 8.370 nan 0.000 0.534 105 I N 2.009 122.528 120.570 -0.085 0.000 2.389 105 I HA 0.390 4.559 4.170 -0.001 0.000 0.288 105 I C -0.768 175.327 176.117 -0.036 0.000 0.999 105 I CA -0.707 60.636 61.300 0.072 0.000 1.129 105 I CB 1.307 39.394 38.000 0.144 0.000 1.288 105 I HN 0.134 nan 8.210 nan 0.000 0.444 106 W N 6.979 128.371 121.300 0.153 0.000 2.520 106 W HA 0.723 5.382 4.660 -0.001 0.000 0.323 106 W C -0.782 175.835 176.519 0.163 0.000 1.062 106 W CA -0.424 57.002 57.345 0.135 0.000 1.215 106 W CB 1.278 30.785 29.460 0.078 0.000 1.340 106 W HN 0.124 nan 8.180 nan 0.000 0.516 107 L N 2.250 123.747 121.223 0.456 0.000 2.354 107 L HA 0.642 4.981 4.340 -0.001 0.000 0.264 107 L C -0.927 176.185 176.870 0.403 0.000 1.008 107 L CA -0.816 54.290 54.840 0.442 0.000 0.819 107 L CB 2.311 44.670 42.059 0.499 0.000 1.339 107 L HN 0.351 nan 8.230 nan 0.000 0.420 108 D N 0.294 120.863 120.400 0.282 0.000 2.609 108 D HA 0.358 4.997 4.640 -0.001 0.000 0.239 108 D C -2.242 173.798 176.300 -0.433 0.000 1.229 108 D CA -1.056 52.851 54.000 -0.155 0.000 0.808 108 D CB 2.914 43.648 40.800 -0.111 0.000 1.448 108 D HN 0.081 nan 8.370 nan 0.000 0.433 109 P HA 0.042 nan 4.420 nan 0.000 0.226 109 P C 0.174 177.346 177.300 -0.214 0.000 1.153 109 P CA 0.790 63.360 63.100 -0.883 0.000 0.777 109 P CB -0.083 31.109 31.700 -0.846 0.000 0.794 110 T N -4.095 110.261 114.554 -0.329 0.000 2.942 110 T HA 0.688 5.037 4.350 -0.001 0.000 0.289 110 T C -0.019 174.130 174.700 -0.920 0.000 1.044 110 T CA -1.029 60.747 62.100 -0.539 0.000 1.023 110 T CB 1.595 70.251 68.868 -0.354 0.000 1.123 110 T HN -0.051 nan 8.240 nan 0.000 0.512 111 A N 1.834 123.978 122.820 -1.127 0.000 3.037 111 A HA 0.371 4.690 4.320 -0.001 0.000 0.272 111 A C 0.694 178.060 177.584 -0.364 0.000 1.723 111 A CA -0.494 51.059 52.037 -0.806 0.000 1.413 111 A CB -0.911 17.754 19.000 -0.560 0.000 1.112 111 A HN 0.778 nan 8.150 nan 0.000 0.606 112 R N 1.314 121.638 120.500 -0.293 0.000 2.316 112 R HA 0.222 4.562 4.340 -0.001 0.000 0.314 112 R C 1.050 177.237 176.300 -0.189 0.000 1.069 112 R CA 0.860 56.821 56.100 -0.232 0.000 0.959 112 R CB 0.447 30.605 30.300 -0.236 0.000 0.987 112 R HN 0.584 nan 8.270 nan 0.000 0.446 113 T N -0.700 113.745 114.554 -0.181 0.000 2.985 113 T HA 0.091 4.440 4.350 -0.001 0.000 0.254 113 T C -0.032 174.542 174.700 -0.209 0.000 1.021 113 T CA -0.189 61.821 62.100 -0.149 0.000 0.957 113 T CB 0.117 68.931 68.868 -0.090 0.000 1.047 113 T HN 0.699 nan 8.240 nan 0.000 0.511 114 D N -0.295 119.949 120.400 -0.260 0.000 2.602 114 D HA 0.503 5.143 4.640 -0.001 0.000 0.236 114 D C 0.260 176.350 176.300 -0.349 0.000 1.209 114 D CA -0.049 53.774 54.000 -0.294 0.000 0.831 114 D CB 1.277 41.987 40.800 -0.150 0.000 1.478 114 D HN 0.563 nan 8.370 nan 0.000 0.438 115 G N -0.770 107.825 108.800 -0.341 0.000 2.746 115 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.685 115 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.685 115 G C -0.585 174.051 174.900 -0.440 0.000 1.350 115 G CA -0.464 44.517 45.100 -0.198 0.000 0.837 115 G HN 0.825 nan 8.290 nan 0.000 0.564 116 V N 2.245 122.052 119.914 -0.179 0.000 2.585 116 V HA 0.157 4.276 4.120 -0.001 0.000 0.296 116 V C 1.182 177.129 176.094 -0.245 0.000 1.035 116 V CA -0.207 61.968 62.300 -0.209 0.000 1.084 116 V CB 0.925 32.724 31.823 -0.040 0.000 0.953 116 V HN 0.657 nan 8.190 nan 0.000 0.483 117 N N 3.076 121.585 118.700 -0.318 0.000 2.513 117 N HA 0.100 4.840 4.740 -0.001 0.000 0.274 117 N C 0.829 176.433 175.510 0.158 0.000 1.189 117 N CA -0.428 52.576 53.050 -0.076 0.000 0.975 117 N CB 1.596 40.115 38.487 0.053 0.000 1.157 117 N HN 0.681 nan 8.380 nan 0.000 0.465 118 Q N 0.504 120.372 119.800 0.115 0.000 2.084 118 Q HA -0.019 4.321 4.340 -0.001 0.000 0.202 118 Q C -0.149 176.034 176.000 0.306 0.000 0.978 118 Q CA 1.530 57.425 55.803 0.154 0.000 0.844 118 Q CB 0.210 28.935 28.738 -0.023 0.000 0.898 118 Q HN 0.521 nan 8.270 nan 0.000 0.426 119 T N 0.401 115.198 114.554 0.404 0.000 2.886 119 T HA 0.376 4.725 4.350 -0.001 0.000 0.292 119 T C -1.562 173.263 174.700 0.209 0.000 1.012 119 T CA -0.714 61.584 62.100 0.330 0.000 0.982 119 T CB 1.653 70.758 68.868 0.395 0.000 1.018 119 T HN 0.172 nan 8.240 nan 0.000 0.451 120 E N 3.438 123.617 120.200 -0.035 0.000 2.171 120 E HA 0.592 4.941 4.350 -0.001 0.000 0.271 120 E C -0.760 175.708 176.600 -0.221 0.000 0.916 120 E CA -0.544 55.575 56.400 -0.469 0.000 0.774 120 E CB 1.019 30.104 29.700 -1.025 0.000 1.128 120 E HN 0.505 nan 8.360 nan 0.000 0.403 124 W N 6.062 127.534 121.300 0.286 0.000 2.387 124 W HA 0.370 5.029 4.660 -0.001 0.000 0.310 124 W C 0.639 177.421 176.519 0.437 0.000 1.181 124 W CA -0.386 57.152 57.345 0.323 0.000 1.333 124 W CB -0.027 29.527 29.460 0.157 0.000 1.286 124 W HN 0.402 nan 8.180 nan 0.000 0.455 125 F N 1.419 121.577 119.950 0.347 0.000 2.569 125 F HA 0.036 4.562 4.527 -0.001 0.000 0.295 125 F C 0.975 176.838 175.800 0.105 0.000 1.115 125 F CA 0.534 58.718 58.000 0.307 0.000 1.450 125 F CB -0.187 39.062 39.000 0.416 0.000 1.107 125 F HN 0.173 nan 8.300 nan 0.000 0.563 126 N N -0.482 118.289 118.700 0.117 0.000 2.745 126 N HA 0.261 5.000 4.740 -0.001 0.000 0.256 126 N C -1.754 173.584 175.510 -0.287 0.000 1.268 126 N CA -0.646 52.277 53.050 -0.211 0.000 0.887 126 N CB 1.544 39.602 38.487 -0.716 0.000 1.575 126 N HN -0.199 nan 8.380 nan 0.000 0.496 127 R N 2.781 123.086 120.500 -0.324 0.000 2.510 127 R HA 0.518 4.857 4.340 -0.001 0.000 0.294 127 R C -2.089 173.973 176.300 -0.396 0.000 1.056 127 R CA -0.387 55.519 56.100 -0.324 0.000 0.918 127 R CB 0.784 31.084 30.300 -0.001 0.000 1.187 127 R HN 0.340 nan 8.270 nan 0.000 0.437 128 V N 3.649 123.229 119.914 -0.558 0.000 2.407 128 V HA 0.804 4.923 4.120 -0.001 0.000 0.291 128 V C 0.386 176.332 176.094 -0.246 0.000 1.018 128 V CA 0.167 62.245 62.300 -0.369 0.000 0.842 128 V CB 1.257 32.858 31.823 -0.370 0.000 0.996 128 V HN 1.032 nan 8.190 nan 0.000 0.426 129 G N 6.487 115.184 108.800 -0.172 0.000 2.479 129 G HA2 0.021 3.980 3.960 -0.001 0.000 0.686 129 G HA3 0.021 3.980 3.960 -0.001 0.000 0.686 129 G C -3.043 171.750 174.900 -0.177 0.000 1.295 129 G CA -0.597 44.411 45.100 -0.153 0.000 0.922 129 G HN 0.533 nan 8.290 nan 0.000 0.582 130 P HA 0.355 nan 4.420 nan 0.000 0.220 130 P C 0.183 177.334 177.300 -0.248 0.000 1.806 130 P CA 0.010 63.014 63.100 -0.159 0.000 0.976 130 P CB -0.856 30.780 31.700 -0.108 0.000 1.952 131 I N -1.262 119.123 120.570 -0.308 0.000 2.797 131 I HA 0.671 4.840 4.170 -0.001 0.000 0.307 131 I C -0.489 175.520 176.117 -0.180 0.000 1.033 131 I CA -1.137 59.904 61.300 -0.431 0.000 1.071 131 I CB 2.328 39.794 38.000 -0.891 0.000 1.255 131 I HN -0.063 nan 8.210 nan 0.000 0.445 132 Q N 1.839 121.545 119.800 -0.157 0.000 2.511 132 Q HA 0.633 4.973 4.340 -0.001 0.000 0.289 132 Q C -3.093 172.642 176.000 -0.442 0.000 1.021 132 Q CA -1.909 53.666 55.803 -0.380 0.000 0.785 132 Q CB 1.237 29.704 28.738 -0.451 0.000 1.472 132 Q HN 0.408 nan 8.270 nan 0.000 0.411 133 P HA 0.219 nan 4.420 nan 0.000 0.271 133 P C -0.285 176.802 177.300 -0.354 0.000 1.244 133 P CA -0.398 62.136 63.100 -0.943 0.000 0.793 133 P CB 0.329 31.110 31.700 -1.532 0.000 0.984 134 I N 0.149 120.671 120.570 -0.080 0.000 2.648 134 I HA 0.327 4.497 4.170 -0.001 0.000 0.284 134 I C 1.493 177.687 176.117 0.128 0.000 1.153 134 I CA 1.475 62.814 61.300 0.065 0.000 1.426 134 I CB -0.889 37.166 38.000 0.092 0.000 1.381 134 I HN 0.725 nan 8.210 nan 0.000 0.571 135 G N 4.431 113.334 108.800 0.172 0.000 2.499 135 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.232 135 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.232 135 G C -0.443 174.636 174.900 0.299 0.000 1.251 135 G CA -0.230 44.983 45.100 0.188 0.000 0.917 135 G HN 1.117 nan 8.290 nan 0.000 0.580 136 S N 0.428 116.223 115.700 0.157 0.000 2.599 136 S HA 0.845 5.314 4.470 -0.001 0.000 0.287 136 S C -3.184 171.114 174.600 -0.504 0.000 1.105 136 S CA -0.927 57.211 58.200 -0.103 0.000 0.899 136 S CB 2.996 66.120 63.200 -0.127 0.000 1.100 136 S HN 0.796 nan 8.310 nan 0.000 0.482 137 P HA 0.200 nan 4.420 nan 0.000 0.271 137 P C 0.713 177.652 177.300 -0.602 0.000 1.220 137 P CA -0.389 61.928 63.100 -1.304 0.000 0.768 137 P CB 0.884 31.805 31.700 -1.298 0.000 0.848 138 V N -0.251 119.399 119.914 -0.440 0.000 3.432 138 V HA 0.636 4.755 4.120 -0.001 0.000 0.298 138 V C 0.612 176.589 176.094 -0.196 0.000 1.464 138 V CA 0.464 62.610 62.300 -0.257 0.000 1.046 138 V CB -0.325 31.386 31.823 -0.186 0.000 0.887 138 V HN 0.831 nan 8.190 nan 0.000 0.441 139 G N 0.843 109.520 108.800 -0.204 0.000 2.316 139 G HA2 0.291 4.251 3.960 -0.001 0.000 0.349 139 G HA3 0.291 4.251 3.960 -0.001 0.000 0.349 139 G C -0.320 174.536 174.900 -0.074 0.000 1.274 139 G CA 0.087 45.112 45.100 -0.124 0.000 1.018 139 G HN 1.103 nan 8.290 nan 0.000 0.486 140 T N -1.973 112.568 114.554 -0.023 0.000 2.923 140 T HA 0.999 5.348 4.350 -0.001 0.000 0.281 140 T C 0.145 174.894 174.700 0.082 0.000 0.995 140 T CA 0.550 62.673 62.100 0.039 0.000 0.985 140 T CB 1.829 70.714 68.868 0.028 0.000 1.114 140 T HN 2.505 nan 8.240 nan 0.000 0.548 141 A N 0.504 123.429 122.820 0.175 0.000 2.566 141 A HA 0.666 4.985 4.320 -0.001 0.000 0.297 141 A C -0.375 177.371 177.584 0.271 0.000 1.059 141 A CA -0.770 51.389 52.037 0.204 0.000 0.691 141 A CB 1.526 20.681 19.000 0.258 0.000 1.282 141 A HN 0.976 nan 8.150 nan 0.000 0.401 142 S N 1.030 116.833 115.700 0.170 0.000 2.422 142 S HA 0.612 5.082 4.470 -0.001 0.000 0.298 142 S C -0.768 173.919 174.600 0.145 0.000 1.118 142 S CA -0.299 57.992 58.200 0.153 0.000 1.083 142 S CB 0.048 63.286 63.200 0.063 0.000 0.971 142 S HN 1.128 nan 8.310 nan 0.000 0.478 143 V N 4.387 124.440 119.914 0.232 0.000 2.525 143 V HA 0.680 4.799 4.120 -0.001 0.000 0.299 143 V C 1.003 177.171 176.094 0.124 0.000 1.034 143 V CA -0.163 62.084 62.300 -0.089 0.000 0.863 143 V CB 0.927 32.246 31.823 -0.841 0.000 0.999 143 V HN 1.200 nan 8.190 nan 0.000 0.423 144 G N 3.189 112.028 108.800 0.064 0.000 2.179 144 G HA2 0.063 4.022 3.960 -0.001 0.000 0.257 144 G HA3 0.063 4.022 3.960 -0.001 0.000 0.257 144 G C 1.173 176.301 174.900 0.379 0.000 1.010 144 G CA 0.786 46.054 45.100 0.281 0.000 0.736 144 G HN 2.401 nan 8.290 nan 0.000 0.513 145 G N -1.878 107.049 108.800 0.212 0.000 2.176 145 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.253 145 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.253 145 G C 0.309 175.242 174.900 0.055 0.000 0.979 145 G CA 1.064 46.251 45.100 0.144 0.000 0.641 145 G HN 1.061 nan 8.290 nan 0.000 0.530 146 R N -0.214 120.306 120.500 0.033 0.000 2.803 146 R HA 0.643 4.983 4.340 -0.001 0.000 0.276 146 R C -0.726 175.355 176.300 -0.365 0.000 0.978 146 R CA -0.475 55.452 56.100 -0.288 0.000 0.939 146 R CB 1.519 31.425 30.300 -0.656 0.000 1.179 146 R HN 0.113 nan 8.270 nan 0.000 0.472 147 T N 1.377 115.610 114.554 -0.536 0.000 2.829 147 T HA 0.423 4.772 4.350 -0.001 0.000 0.282 147 T C -1.116 173.216 174.700 -0.613 0.000 0.990 147 T CA -0.368 61.511 62.100 -0.367 0.000 1.028 147 T CB 0.481 69.224 68.868 -0.209 0.000 0.951 147 T HN 0.320 nan 8.240 nan 0.000 0.460 148 W N 1.167 122.503 121.300 0.059 0.000 2.936 148 W HA 0.554 5.213 4.660 -0.001 0.000 0.338 148 W C -0.127 176.449 176.519 0.096 0.000 1.121 148 W CA -1.026 56.392 57.345 0.121 0.000 1.209 148 W CB 0.988 30.642 29.460 0.324 0.000 1.420 148 W HN 0.424 nan 8.180 nan 0.000 0.516 149 E N 1.481 121.867 120.200 0.309 0.000 2.229 149 E HA 0.478 4.827 4.350 -0.001 0.000 0.283 149 E C -1.173 175.553 176.600 0.209 0.000 1.030 149 E CA -0.363 56.153 56.400 0.193 0.000 0.836 149 E CB 0.964 30.778 29.700 0.190 0.000 1.068 149 E HN 0.263 nan 8.360 nan 0.000 0.401 150 V N 5.251 125.176 119.914 0.019 0.000 2.481 150 V HA 0.440 4.559 4.120 -0.001 0.000 0.286 150 V C -0.656 175.338 176.094 -0.167 0.000 1.042 150 V CA -0.590 61.620 62.300 -0.150 0.000 0.928 150 V CB 0.647 32.301 31.823 -0.283 0.000 0.986 150 V HN 0.661 nan 8.190 nan 0.000 0.462 151 W N 2.192 123.296 121.300 -0.327 0.000 2.761 151 W HA 0.734 5.393 4.660 -0.002 0.000 0.340 151 W C 0.055 176.433 176.519 -0.236 0.000 1.072 151 W CA -0.470 56.724 57.345 -0.252 0.000 1.215 151 W CB 2.007 31.302 29.460 -0.274 0.000 1.420 151 W HN 0.602 nan 8.180 nan 0.000 0.519 152 S N 1.267 116.986 115.700 0.031 0.000 2.549 152 S HA 0.996 5.466 4.470 -0.001 0.000 0.280 152 S C -0.487 174.138 174.600 0.043 0.000 1.109 152 S CA -0.438 57.766 58.200 0.007 0.000 0.905 152 S CB 2.328 65.506 63.200 -0.037 0.000 1.081 152 S HN 1.131 nan 8.310 nan 0.000 0.477 153 G N -0.392 108.436 108.800 0.047 0.000 2.340 153 G HA2 0.605 4.564 3.960 -0.001 0.000 0.299 153 G HA3 0.605 4.564 3.960 -0.001 0.000 0.299 153 G C -0.840 174.098 174.900 0.062 0.000 1.291 153 G CA -0.257 44.879 45.100 0.060 0.000 0.841 153 G HN 1.317 nan 8.290 nan 0.000 0.500 154 G N -0.495 108.346 108.800 0.068 0.000 2.626 154 G HA2 0.484 4.443 3.960 -0.001 0.000 0.304 154 G HA3 0.484 4.443 3.960 -0.001 0.000 0.304 154 G C 0.360 175.308 174.900 0.080 0.000 1.385 154 G CA 0.085 45.229 45.100 0.074 0.000 0.957 154 G HN 0.941 nan 8.290 nan 0.000 0.504 155 N N 1.637 120.390 118.700 0.088 0.000 2.461 155 N HA 0.268 5.007 4.740 -0.001 0.000 0.188 155 N C 1.234 176.793 175.510 0.081 0.000 1.134 155 N CA 1.073 54.178 53.050 0.093 0.000 0.878 155 N CB 0.595 39.142 38.487 0.101 0.000 0.972 155 N HN 1.037 nan 8.380 nan 0.000 0.456 156 G N 0.043 108.887 108.800 0.073 0.000 1.676 156 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.199 156 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.199 156 G C 0.543 175.476 174.900 0.055 0.000 1.990 156 G CA 0.164 45.297 45.100 0.055 0.000 1.393 156 G HN 0.327 nan 8.290 nan 0.000 0.449 157 S N 2.419 118.150 115.700 0.052 0.000 2.603 157 S HA 0.233 4.703 4.470 -0.001 0.000 0.229 157 S C 0.696 175.353 174.600 0.095 0.000 0.972 157 S CA 1.309 59.542 58.200 0.056 0.000 0.935 157 S CB -0.560 62.661 63.200 0.035 0.000 0.769 157 S HN 1.385 nan 8.310 nan 0.000 0.536 158 N N -0.366 118.409 118.700 0.124 0.000 3.465 158 N HA 0.086 4.825 4.740 -0.001 0.000 0.244 158 N C -2.715 172.880 175.510 0.141 0.000 1.454 158 N CA -0.670 52.474 53.050 0.155 0.000 0.865 158 N CB 0.331 38.971 38.487 0.255 0.000 1.439 158 N HN -0.197 nan 8.380 nan 0.000 0.480 159 D N 0.315 120.802 120.400 0.145 0.000 2.302 159 D HA 0.476 5.116 4.640 -0.001 0.000 0.248 159 D C -0.390 175.957 176.300 0.079 0.000 1.094 159 D CA 0.067 54.133 54.000 0.111 0.000 0.897 159 D CB 1.936 42.807 40.800 0.118 0.000 1.200 159 D HN 0.294 nan 8.370 nan 0.000 0.429 160 V N 2.743 122.685 119.914 0.046 0.000 2.525 160 V HA 0.253 4.373 4.120 -0.001 0.000 0.299 160 V C -0.644 175.448 176.094 -0.002 0.000 1.034 160 V CA -0.855 61.445 62.300 0.001 0.000 0.863 160 V CB 1.987 33.811 31.823 0.002 0.000 0.999 160 V HN 0.281 nan 8.190 nan 0.000 0.423 161 L N 4.663 125.878 121.223 -0.015 0.000 2.319 161 L HA 0.723 5.063 4.340 -0.001 0.000 0.281 161 L C 0.012 176.820 176.870 -0.104 0.000 1.005 161 L CA 0.505 55.307 54.840 -0.063 0.000 0.828 161 L CB 1.728 43.777 42.059 -0.017 0.000 1.227 161 L HN 0.675 nan 8.230 nan 0.000 0.415 162 S N 4.788 120.369 115.700 -0.198 0.000 2.472 162 S HA 0.667 5.136 4.470 -0.001 0.000 0.303 162 S C -0.930 173.474 174.600 -0.326 0.000 1.099 162 S CA -0.226 57.855 58.200 -0.199 0.000 1.077 162 S CB 0.875 63.859 63.200 -0.359 0.000 1.031 162 S HN 0.344 nan 8.310 nan 0.000 0.487 163 F N 1.663 121.586 119.950 -0.045 0.000 2.403 163 F HA 0.441 4.968 4.527 -0.000 0.000 0.355 163 F C -0.204 175.717 175.800 0.202 0.000 1.119 163 F CA -0.851 57.179 58.000 0.051 0.000 1.007 163 F CB 1.096 39.961 39.000 -0.225 0.000 1.194 163 F HN 0.171 nan 8.300 nan 0.000 0.443 164 V N 3.484 123.673 119.914 0.460 0.000 2.394 164 V HA 0.673 4.793 4.120 -0.001 0.000 0.282 164 V C 0.372 176.755 176.094 0.482 0.000 1.031 164 V CA -1.050 61.495 62.300 0.408 0.000 0.881 164 V CB 1.193 33.066 31.823 0.084 0.000 0.982 164 V HN 0.855 nan 8.190 nan 0.000 0.451 165 A N 7.477 130.542 122.820 0.408 0.000 2.425 165 A HA 0.519 4.839 4.320 -0.001 0.000 0.249 165 A C -0.658 176.898 177.584 -0.047 0.000 1.084 165 A CA -0.933 51.072 52.037 -0.054 0.000 0.781 165 A CB 0.097 19.007 19.000 -0.150 0.000 1.019 165 A HN 0.732 nan 8.150 nan 0.000 0.490 166 P HA -0.036 nan 4.420 nan 0.000 0.219 166 P C 0.363 177.611 177.300 -0.086 0.000 1.150 166 P CA 1.589 64.628 63.100 -0.101 0.000 0.814 166 P CB 0.038 31.654 31.700 -0.141 0.000 0.787 167 S N -2.135 113.496 115.700 -0.114 0.000 2.638 167 S HA 0.691 5.161 4.470 -0.001 0.000 0.274 167 S C -0.661 173.893 174.600 -0.077 0.000 1.157 167 S CA -0.834 57.314 58.200 -0.085 0.000 0.826 167 S CB 1.335 64.490 63.200 -0.075 0.000 1.139 167 S HN 0.209 nan 8.310 nan 0.000 0.474 168 A N 0.939 123.725 122.820 -0.056 0.000 2.546 168 A HA 0.476 4.796 4.320 -0.001 0.000 0.243 168 A C -0.067 177.590 177.584 0.123 0.000 1.063 168 A CA -0.100 51.934 52.037 -0.006 0.000 0.757 168 A CB -0.835 18.145 19.000 -0.032 0.000 0.991 168 A HN 0.725 nan 8.150 nan 0.000 0.503 169 I N 3.413 124.128 120.570 0.242 0.000 2.354 169 I HA 0.127 4.296 4.170 -0.001 0.000 0.286 169 I C 1.278 177.805 176.117 0.682 0.000 1.007 169 I CA -0.054 61.420 61.300 0.291 0.000 1.167 169 I CB 1.738 39.746 38.000 0.013 0.000 1.320 169 I HN 0.839 nan 8.210 nan 0.000 0.458 170 S N 3.597 119.614 115.700 0.529 0.000 2.501 170 S HA 0.233 4.703 4.470 -0.001 0.000 0.220 170 S C 0.739 175.569 174.600 0.384 0.000 0.997 170 S CA 0.093 58.544 58.200 0.419 0.000 0.919 170 S CB 0.359 63.694 63.200 0.225 0.000 0.778 170 S HN 0.741 nan 8.310 nan 0.000 0.523 171 G N -0.091 108.971 108.800 0.437 0.000 2.768 171 G HA2 0.469 4.429 3.960 -0.001 0.000 0.297 171 G HA3 0.469 4.429 3.960 -0.001 0.000 0.297 171 G C -2.265 172.983 174.900 0.579 0.000 1.430 171 G CA -0.706 44.650 45.100 0.426 0.000 1.030 171 G HN 0.242 nan 8.290 nan 0.000 0.553 172 W N 1.477 123.025 121.300 0.413 0.000 3.248 172 W HA 0.681 5.341 4.660 -0.000 0.000 0.311 172 W C -0.728 176.047 176.519 0.428 0.000 1.258 172 W CA -1.088 56.503 57.345 0.409 0.000 1.191 172 W CB 1.886 31.622 29.460 0.461 0.000 1.389 172 W HN 0.971 nan 8.180 nan 0.000 0.561 173 S N 3.564 119.314 115.700 0.083 0.000 2.532 173 S HA 0.891 5.360 4.470 -0.001 0.000 0.299 173 S C -1.033 173.284 174.600 -0.472 0.000 1.105 173 S CA -0.563 57.568 58.200 -0.115 0.000 1.018 173 S CB 1.684 64.851 63.200 -0.055 0.000 1.021 173 S HN 0.736 nan 8.310 nan 0.000 0.483 174 F N -1.035 118.529 119.950 -0.643 0.000 2.789 174 F HA 0.754 5.281 4.527 -0.000 0.000 0.319 174 F C -1.626 173.962 175.800 -0.355 0.000 1.168 174 F CA -1.156 56.401 58.000 -0.738 0.000 0.934 174 F CB 0.599 38.738 39.000 -1.435 0.000 1.375 174 F HN 0.463 nan 8.300 nan 0.000 0.480 175 D N 0.883 121.194 120.400 -0.148 0.000 2.349 175 D HA 0.343 4.983 4.640 -0.001 0.000 0.232 175 D C 0.823 177.144 176.300 0.036 0.000 1.071 175 D CA -0.305 53.604 54.000 -0.152 0.000 0.832 175 D CB 2.153 42.913 40.800 -0.067 0.000 1.086 175 D HN 0.446 nan 8.370 nan 0.000 0.504 176 V N 4.309 124.163 119.914 -0.100 0.000 2.568 176 V HA -0.226 3.893 4.120 -0.001 0.000 0.253 176 V C 2.301 178.489 176.094 0.158 0.000 1.072 176 V CA 1.197 63.571 62.300 0.123 0.000 1.084 176 V CB -0.409 31.423 31.823 0.015 0.000 0.676 176 V HN 0.679 nan 8.190 nan 0.000 0.469 177 M N -0.605 119.031 119.600 0.061 0.000 2.374 177 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 177 M C 1.786 178.095 176.300 0.015 0.000 1.067 177 M CA 1.241 56.565 55.300 0.039 0.000 1.103 177 M CB -1.163 31.440 32.600 0.006 0.000 1.402 177 M HN 0.363 nan 8.290 nan 0.000 0.444 178 D N 0.194 120.595 120.400 0.001 0.000 2.117 178 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 178 D C 1.868 178.001 176.300 -0.279 0.000 0.987 178 D CA 1.275 55.190 54.000 -0.142 0.000 0.829 178 D CB -0.391 40.285 40.800 -0.208 0.000 0.961 178 D HN 0.303 nan 8.370 nan 0.000 0.460 179 F N 0.357 120.203 119.950 -0.172 0.000 2.259 179 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 179 F C 2.435 178.140 175.800 -0.158 0.000 1.088 179 F CA 0.349 58.136 58.000 -0.355 0.000 1.358 179 F CB -0.496 38.223 39.000 -0.470 0.000 1.040 179 F HN -0.165 nan 8.300 nan 0.000 0.505 180 V N 0.203 120.174 119.914 0.095 0.000 2.295 180 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 180 V C 2.419 178.524 176.094 0.017 0.000 1.049 180 V CA 1.849 64.192 62.300 0.072 0.000 1.024 180 V CB -0.568 31.298 31.823 0.072 0.000 0.648 180 V HN 0.237 nan 8.190 nan 0.000 0.447 181 R N -0.017 120.473 120.500 -0.017 0.000 2.105 181 R HA -0.139 4.201 4.340 -0.001 0.000 0.239 181 R C 2.357 178.643 176.300 -0.023 0.000 1.135 181 R CA 1.469 57.549 56.100 -0.034 0.000 0.967 181 R CB -0.558 29.714 30.300 -0.047 0.000 0.861 181 R HN 0.547 nan 8.270 nan 0.000 0.442 182 A N 0.044 122.850 122.820 -0.022 0.000 2.015 182 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 182 A C 1.995 179.662 177.584 0.139 0.000 1.163 182 A CA 1.586 53.659 52.037 0.059 0.000 0.646 182 A CB -0.362 18.672 19.000 0.056 0.000 0.806 182 A HN 0.249 nan 8.150 nan 0.000 0.448 183 T N -0.722 113.910 114.554 0.131 0.000 2.851 183 T HA -0.048 4.302 4.350 -0.001 0.000 0.262 183 T C 1.883 176.576 174.700 -0.012 0.000 1.043 183 T CA 1.272 63.438 62.100 0.108 0.000 1.140 183 T CB -0.310 68.632 68.868 0.125 0.000 0.872 183 T HN 0.134 nan 8.240 nan 0.000 0.446 184 V N 2.069 121.949 119.914 -0.057 0.000 2.332 184 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 184 V C 2.887 178.931 176.094 -0.085 0.000 1.055 184 V CA 1.798 64.021 62.300 -0.128 0.000 1.038 184 V CB -1.140 30.604 31.823 -0.132 0.000 0.651 184 V HN 0.533 nan 8.190 nan 0.000 0.450 185 A N -0.395 122.401 122.820 -0.040 0.000 2.067 185 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 185 A C 2.173 179.745 177.584 -0.019 0.000 1.158 185 A CA 1.160 53.181 52.037 -0.025 0.000 0.661 185 A CB -0.370 18.626 19.000 -0.007 0.000 0.801 185 A HN 0.540 nan 8.150 nan 0.000 0.452 186 R N -1.185 119.308 120.500 -0.012 0.000 2.388 186 R HA 0.228 4.568 4.340 -0.001 0.000 0.247 186 R C 0.981 177.263 176.300 -0.030 0.000 0.931 186 R CA 0.458 56.549 56.100 -0.014 0.000 1.082 186 R CB -0.062 30.237 30.300 -0.002 0.000 1.135 186 R HN 0.614 nan 8.270 nan 0.000 0.525 187 G N 1.199 109.966 108.800 -0.055 0.000 2.160 187 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.251 187 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.251 187 G C 0.285 175.137 174.900 -0.079 0.000 1.008 187 G CA -0.101 44.958 45.100 -0.068 0.000 0.724 187 G HN 0.240 nan 8.290 nan 0.000 0.514 188 L N -0.311 120.848 121.223 -0.107 0.000 2.808 188 L HA 0.786 5.126 4.340 -0.001 0.000 0.246 188 L C 1.153 177.846 176.870 -0.294 0.000 1.153 188 L CA 1.167 55.957 54.840 -0.084 0.000 0.956 188 L CB 0.402 42.466 42.059 0.007 0.000 1.270 188 L HN 0.880 nan 8.230 nan 0.000 0.528 189 A N -1.578 120.865 122.820 -0.627 0.000 2.564 189 A HA 0.840 5.159 4.320 -0.001 0.000 0.291 189 A C -1.267 175.595 177.584 -1.203 0.000 1.102 189 A CA -0.620 50.530 52.037 -1.477 0.000 0.660 189 A CB 1.442 20.001 19.000 -0.734 0.000 1.283 189 A HN -0.105 nan 8.150 nan 0.000 0.430 190 E N -0.143 119.150 120.200 -1.511 0.000 2.410 190 E HA 0.358 4.708 4.350 -0.001 0.000 0.269 190 E C -0.299 176.082 176.600 -0.365 0.000 0.937 190 E CA -0.960 55.037 56.400 -0.671 0.000 0.793 190 E CB 1.119 30.595 29.700 -0.374 0.000 1.314 190 E HN 0.571 nan 8.360 nan 0.000 0.447 191 N N 0.943 119.552 118.700 -0.152 0.000 2.453 191 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 191 N C 0.383 175.886 175.510 -0.012 0.000 1.041 191 N CA 0.839 53.849 53.050 -0.067 0.000 0.900 191 N CB 0.127 38.585 38.487 -0.049 0.000 0.961 191 N HN 0.425 nan 8.380 nan 0.000 0.443 192 D N -1.553 118.876 120.400 0.049 0.000 2.463 192 D HA -0.005 4.635 4.640 -0.001 0.000 0.224 192 D C 0.214 176.594 176.300 0.134 0.000 1.174 192 D CA -0.492 53.538 54.000 0.050 0.000 0.829 192 D CB -0.446 40.389 40.800 0.058 0.000 0.993 192 D HN -0.056 nan 8.370 nan 0.000 0.497 193 W N 0.514 121.754 121.300 -0.100 0.000 2.116 193 W HA 0.443 5.102 4.660 -0.001 0.000 0.374 193 W C 0.043 176.458 176.519 -0.173 0.000 1.445 193 W CA -0.857 56.479 57.345 -0.015 0.000 1.582 193 W CB -0.094 29.422 29.460 0.093 0.000 1.263 193 W HN -0.191 nan 8.180 nan 0.000 0.683 194 Y N 0.867 121.330 120.300 0.272 0.000 2.446 194 Y HA 0.428 4.978 4.550 -0.001 0.000 0.338 194 Y C -0.054 175.964 175.900 0.196 0.000 1.055 194 Y CA -1.285 56.913 58.100 0.164 0.000 1.101 194 Y CB 0.999 39.501 38.460 0.070 0.000 1.221 194 Y HN -0.012 nan 8.280 nan 0.000 0.460 195 L N 2.824 124.219 121.223 0.287 0.000 2.260 195 L HA 0.380 4.719 4.340 -0.001 0.000 0.289 195 L C 0.863 177.883 176.870 0.250 0.000 1.057 195 L CA 0.287 55.280 54.840 0.256 0.000 0.811 195 L CB 0.773 42.949 42.059 0.195 0.000 1.184 195 L HN 0.868 nan 8.230 nan 0.000 0.429 196 T N -0.401 114.302 114.554 0.249 0.000 3.023 196 T HA 0.312 4.661 4.350 -0.001 0.000 0.249 196 T C 0.477 175.292 174.700 0.191 0.000 1.050 196 T CA 0.503 62.711 62.100 0.180 0.000 1.088 196 T CB -0.154 68.768 68.868 0.089 0.000 0.946 196 T HN 0.717 nan 8.240 nan 0.000 0.480 197 S N -0.367 115.497 115.700 0.274 0.000 2.565 197 S HA 0.656 5.126 4.470 -0.001 0.000 0.269 197 S C -1.640 173.177 174.600 0.362 0.000 1.153 197 S CA -0.853 57.528 58.200 0.302 0.000 0.835 197 S CB 2.009 65.331 63.200 0.204 0.000 1.122 197 S HN 0.170 nan 8.310 nan 0.000 0.462 198 V N 2.308 122.454 119.914 0.387 0.000 2.409 198 V HA 0.498 4.618 4.120 -0.001 0.000 0.290 198 V C -0.705 175.654 176.094 0.442 0.000 1.017 198 V CA -0.349 62.204 62.300 0.422 0.000 0.841 198 V CB 1.145 33.211 31.823 0.405 0.000 1.003 198 V HN 0.916 nan 8.190 nan 0.000 0.426 199 Q N 3.095 123.090 119.800 0.326 0.000 2.387 199 Q HA 0.913 5.253 4.340 -0.001 0.000 0.273 199 Q C -0.640 175.260 176.000 -0.166 0.000 1.089 199 Q CA -0.851 55.032 55.803 0.133 0.000 0.824 199 Q CB 3.146 32.045 28.738 0.269 0.000 1.367 199 Q HN 0.801 nan 8.270 nan 0.000 0.443 200 A N 0.416 122.912 122.820 -0.541 0.000 2.486 200 A HA 0.946 5.266 4.320 -0.001 0.000 0.300 200 A C -0.533 176.753 177.584 -0.497 0.000 1.048 200 A CA 0.152 51.763 52.037 -0.710 0.000 0.696 200 A CB 1.942 20.150 19.000 -1.321 0.000 1.278 200 A HN 0.850 nan 8.150 nan 0.000 0.405 201 G N -0.039 108.549 108.800 -0.354 0.000 2.539 201 G HA2 0.564 4.524 3.960 -0.001 0.000 0.138 201 G HA3 0.564 4.524 3.960 -0.001 0.000 0.138 201 G C -1.685 172.890 174.900 -0.542 0.000 1.148 201 G CA -0.352 44.502 45.100 -0.410 0.000 1.057 201 G HN 0.806 nan 8.290 nan 0.000 0.511 202 F N 0.589 120.569 119.950 0.050 0.000 2.588 202 F HA 0.597 5.123 4.527 -0.001 0.000 0.310 202 F C -0.296 175.628 175.800 0.207 0.000 1.082 202 F CA -0.689 57.404 58.000 0.154 0.000 0.929 202 F CB 2.645 41.704 39.000 0.098 0.000 1.254 202 F HN 0.237 nan 8.300 nan 0.000 0.455 203 E N 3.889 124.313 120.200 0.372 0.000 2.102 203 E HA 0.298 4.648 4.350 -0.001 0.000 0.263 203 E C -2.673 174.010 176.600 0.138 0.000 0.894 203 E CA -1.946 54.552 56.400 0.163 0.000 0.746 203 E CB 1.646 31.357 29.700 0.017 0.000 1.129 203 E HN 0.114 nan 8.360 nan 0.000 0.416 204 P HA 0.131 nan 4.420 nan 0.000 0.298 204 P C -0.101 177.204 177.300 0.009 0.000 1.314 204 P CA -0.465 62.715 63.100 0.134 0.000 0.854 204 P CB 1.361 33.071 31.700 0.016 0.000 1.019 205 W N 1.313 122.626 121.300 0.021 0.000 2.777 205 W HA 0.165 4.826 4.660 0.001 0.000 0.260 205 W C 0.303 176.814 176.519 -0.014 0.000 1.194 205 W CA 0.299 57.641 57.345 -0.006 0.000 1.447 205 W CB 0.861 30.326 29.460 0.009 0.000 1.009 205 W HN 0.330 nan 8.180 nan 0.000 0.613 206 Q N 1.299 121.242 119.800 0.238 0.000 2.323 206 Q HA 0.206 4.546 4.340 -0.001 0.000 0.271 206 Q C -0.096 175.943 176.000 0.065 0.000 1.048 206 Q CA -0.581 55.293 55.803 0.118 0.000 0.792 206 Q CB 2.412 31.214 28.738 0.108 0.000 1.280 206 Q HN -0.002 nan 8.270 nan 0.000 0.441 207 N N 0.834 119.541 118.700 0.012 0.000 1.279 207 N HA -0.321 4.418 4.740 -0.001 0.000 0.104 207 N C 0.726 176.196 175.510 -0.067 0.000 0.824 207 N CA 1.932 54.964 53.050 -0.029 0.000 0.843 207 N CB -1.168 37.303 38.487 -0.026 0.000 0.916 207 N HN 1.019 nan 8.380 nan 0.000 0.671 208 G N -1.876 106.847 108.800 -0.128 0.000 2.551 208 G HA2 0.203 4.163 3.960 -0.001 0.000 0.186 208 G HA3 0.203 4.163 3.960 -0.001 0.000 0.186 208 G C 0.041 174.781 174.900 -0.268 0.000 1.002 208 G CA 0.860 45.817 45.100 -0.239 0.000 0.723 208 G HN 1.373 nan 8.290 nan 0.000 0.481 209 A N 0.348 123.064 122.820 -0.174 0.000 2.540 209 A HA 0.599 4.919 4.320 -0.001 0.000 0.239 209 A C 1.918 179.393 177.584 -0.181 0.000 1.061 209 A CA 2.265 54.211 52.037 -0.152 0.000 0.758 209 A CB -0.045 18.895 19.000 -0.099 0.000 0.991 209 A HN 2.377 nan 8.150 nan 0.000 0.502 210 G N 1.132 109.823 108.800 -0.182 0.000 2.279 210 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.223 210 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.223 210 G C 0.274 175.018 174.900 -0.261 0.000 1.015 210 G CA 0.015 45.009 45.100 -0.177 0.000 0.621 210 G HN 0.843 nan 8.290 nan 0.000 0.506 211 L N 1.514 122.473 121.223 -0.441 0.000 2.485 211 L HA 0.482 4.822 4.340 -0.001 0.000 0.275 211 L C 0.802 177.350 176.870 -0.538 0.000 1.207 211 L CA 0.607 55.004 54.840 -0.738 0.000 0.855 211 L CB 0.935 42.085 42.059 -1.515 0.000 1.114 211 L HN 0.678 nan 8.230 nan 0.000 0.485 212 A N 3.063 125.716 122.820 -0.278 0.000 2.587 212 A HA 0.699 5.018 4.320 -0.001 0.000 0.293 212 A C -1.174 176.416 177.584 0.010 0.000 1.087 212 A CA -0.477 51.455 52.037 -0.176 0.000 0.692 212 A CB 1.918 20.815 19.000 -0.172 0.000 1.291 212 A HN 0.310 nan 8.150 nan 0.000 0.407 213 V N 3.339 122.982 119.914 -0.453 0.000 2.294 213 V HA 0.184 4.304 4.120 -0.001 0.000 0.272 213 V C 0.424 176.337 176.094 -0.302 0.000 1.027 213 V CA -0.601 61.424 62.300 -0.458 0.000 0.823 213 V CB 0.644 32.065 31.823 -0.669 0.000 1.030 213 V HN 0.902 nan 8.190 nan 0.000 0.457 214 N N 2.651 121.238 118.700 -0.189 0.000 2.216 214 N HA -0.038 4.701 4.740 -0.001 0.000 0.183 214 N C 0.714 176.178 175.510 -0.076 0.000 1.017 214 N CA 0.996 53.979 53.050 -0.113 0.000 0.861 214 N CB 0.268 38.710 38.487 -0.076 0.000 0.986 214 N HN 0.739 nan 8.380 nan 0.000 0.428 215 S N -1.161 114.489 115.700 -0.083 0.000 2.550 215 S HA 0.639 5.108 4.470 -0.001 0.000 0.270 215 S C -1.304 173.298 174.600 0.003 0.000 1.145 215 S CA -1.010 57.177 58.200 -0.022 0.000 0.852 215 S CB 2.143 65.339 63.200 -0.007 0.000 1.119 215 S HN 0.103 nan 8.310 nan 0.000 0.465 216 F N 1.360 121.199 119.950 -0.185 0.000 2.628 216 F HA 0.764 5.290 4.527 -0.001 0.000 0.309 216 F C -1.103 174.510 175.800 -0.312 0.000 1.108 216 F CA 0.127 57.959 58.000 -0.281 0.000 0.971 216 F CB 1.996 40.758 39.000 -0.396 0.000 1.279 216 F HN 1.142 nan 8.300 nan 0.000 0.441 217 S N 2.820 117.908 115.700 -1.020 0.000 2.546 217 S HA 0.804 5.273 4.470 -0.001 0.000 0.274 217 S C -1.226 172.721 174.600 -1.089 0.000 1.121 217 S CA -0.576 57.115 58.200 -0.849 0.000 0.887 217 S CB 1.629 64.656 63.200 -0.288 0.000 1.094 217 S HN 1.182 nan 8.310 nan 0.000 0.474 218 S N 1.311 116.652 115.700 -0.598 0.000 2.652 218 S HA 0.706 5.176 4.470 -0.001 0.000 0.273 218 S C -0.736 173.865 174.600 0.002 0.000 1.172 218 S CA -0.024 57.987 58.200 -0.316 0.000 1.009 218 S CB 0.756 63.828 63.200 -0.212 0.000 1.094 218 S HN 1.523 nan 8.310 nan 0.000 0.471 219 T N 0.502 115.032 114.554 -0.041 0.000 2.864 219 T HA 0.852 5.202 4.350 -0.001 0.000 0.289 219 T C -1.071 173.623 174.700 -0.009 0.000 1.082 219 T CA -0.809 61.291 62.100 -0.000 0.000 1.009 219 T CB 1.518 70.374 68.868 -0.019 0.000 1.234 219 T HN 0.610 nan 8.240 nan 0.000 0.526 220 V N 0.883 120.801 119.914 0.006 0.000 2.638 220 V HA 0.564 4.684 4.120 -0.001 0.000 0.306 220 V C -0.593 175.501 176.094 -0.001 0.000 1.052 220 V CA -0.769 61.535 62.300 0.007 0.000 0.885 220 V CB 1.657 33.500 31.823 0.034 0.000 0.999 220 V HN 1.057 nan 8.190 nan 0.000 0.424 221 E N 3.065 123.260 120.200 -0.009 0.000 2.151 221 E HA 0.640 4.989 4.350 -0.001 0.000 0.275 221 E C -0.409 176.189 176.600 -0.004 0.000 0.936 221 E CA -0.350 56.044 56.400 -0.010 0.000 0.777 221 E CB 1.610 31.299 29.700 -0.019 0.000 1.108 221 E HN 0.856 nan 8.360 nan 0.000 0.401 222 T N 0.000 114.554 114.554 -0.000 0.000 3.816 222 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 222 T CA 0.000 62.101 62.100 0.002 0.000 1.349 222 T CB 0.000 68.873 68.868 0.008 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658