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 2za3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFKVKLEKR RNAINTCLCI GLDPDEKDIE NFMKNEKENN YNNIKKNLKE DATA SEQUENCE KYINNVSIKK DILLKAPDNX XXEEKSEEFF YFFNHFCFYI INETNKYALT DATA SEQUENCE FKMNFAFYIP YGSVGIDVLK NVFDYLYELN IPTILDMKIN DIGNTVKNYR DATA SEQUENCE KFIFEYLKSD SCTVNIYMGT NMLKDICYDE EKNKYYSAFV LVKTTNPDSA DATA SEQUENCE IFQKNLSLDN KQAYVIMAQE ALNMSSYLNL EQNNEFIGFV VGANSYDEMN DATA SEQUENCE YIRTYFPNCY ILSPGIGAQN GDLHKTLTNG YHKSYEKILI NIGRAITKNP DATA SEQUENCE YPQKAAQMYY DQINAILK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 G N 0.119 108.943 108.800 0.040 0.000 2.504 2 G HA2 0.593 4.558 3.960 0.008 0.000 0.288 2 G HA3 0.593 4.558 3.960 0.008 0.000 0.288 2 G C 0.315 175.284 174.900 0.115 0.000 1.182 2 G CA -0.162 44.975 45.100 0.061 0.000 0.894 2 G HN 1.611 nan 8.290 nan 0.000 0.521 3 F N -0.091 119.834 119.950 -0.041 0.000 2.449 3 F HA -0.018 4.514 4.527 0.008 0.000 0.299 3 F C 2.250 178.073 175.800 0.038 0.000 1.092 3 F CA 1.229 59.211 58.000 -0.030 0.000 1.446 3 F CB 0.218 39.127 39.000 -0.153 0.000 1.084 3 F HN 0.396 nan 8.300 nan 0.000 0.567 4 K N -0.718 119.656 120.400 -0.044 0.000 2.128 4 K HA -0.001 4.324 4.320 0.008 0.000 0.202 4 K C 2.174 178.743 176.600 -0.052 0.000 1.050 4 K CA 1.223 57.474 56.287 -0.059 0.000 0.966 4 K CB -0.512 32.014 32.500 0.044 0.000 0.759 4 K HN 0.274 nan 8.250 nan 0.000 0.454 5 V N 1.361 121.261 119.914 -0.023 0.000 2.667 5 V HA -0.141 3.984 4.120 0.008 0.000 0.252 5 V C 2.130 178.208 176.094 -0.027 0.000 1.065 5 V CA 1.619 63.907 62.300 -0.021 0.000 1.083 5 V CB -0.194 31.624 31.823 -0.009 0.000 0.692 5 V HN 0.196 nan 8.190 nan 0.000 0.468 6 K N -0.522 119.867 120.400 -0.018 0.000 2.001 6 K HA -0.110 4.215 4.320 0.008 0.000 0.208 6 K C 2.123 178.700 176.600 -0.039 0.000 1.048 6 K CA 1.874 58.162 56.287 0.003 0.000 0.932 6 K CB -0.298 32.255 32.500 0.088 0.000 0.715 6 K HN 0.458 nan 8.250 nan 0.000 0.437 7 L N 1.992 123.127 121.223 -0.145 0.000 2.131 7 L HA -0.135 4.210 4.340 0.008 0.000 0.210 7 L C 2.216 179.031 176.870 -0.091 0.000 1.092 7 L CA 1.737 56.475 54.840 -0.170 0.000 0.759 7 L CB -0.431 41.382 42.059 -0.409 0.000 0.903 7 L HN 0.343 nan 8.230 nan 0.000 0.435 8 E N -0.293 119.858 120.200 -0.082 0.000 2.051 8 E HA -0.248 4.107 4.350 0.008 0.000 0.189 8 E C 2.165 178.724 176.600 -0.069 0.000 0.979 8 E CA 1.167 57.520 56.400 -0.080 0.000 0.803 8 E CB -0.053 29.610 29.700 -0.061 0.000 0.761 8 E HN 0.617 nan 8.360 nan 0.000 0.451 9 K N 0.630 121.003 120.400 -0.045 0.000 2.097 9 K HA -0.181 4.144 4.320 0.008 0.000 0.205 9 K C 2.385 178.972 176.600 -0.021 0.000 1.050 9 K CA 1.280 57.548 56.287 -0.031 0.000 0.938 9 K CB -0.312 32.174 32.500 -0.022 0.000 0.718 9 K HN -0.029 nan 8.250 nan 0.000 0.442 10 R N 1.162 121.654 120.500 -0.014 0.000 2.081 10 R HA -0.073 4.271 4.340 0.008 0.000 0.235 10 R C 2.632 178.944 176.300 0.020 0.000 1.131 10 R CA 1.043 57.147 56.100 0.008 0.000 0.960 10 R CB -0.196 30.118 30.300 0.023 0.000 0.856 10 R HN 0.157 nan 8.270 nan 0.000 0.436 11 R N 0.897 121.391 120.500 -0.010 0.000 2.103 11 R HA -0.176 4.169 4.340 0.008 0.000 0.242 11 R C 1.371 177.665 176.300 -0.010 0.000 1.142 11 R CA 2.229 58.313 56.100 -0.026 0.000 0.960 11 R CB -0.714 29.482 30.300 -0.173 0.000 0.858 11 R HN 0.280 nan 8.270 nan 0.000 0.439 12 N N -0.023 118.655 118.700 -0.037 0.000 2.270 12 N HA -0.020 4.725 4.740 0.008 0.000 0.181 12 N C 1.306 176.844 175.510 0.045 0.000 1.016 12 N CA 1.288 54.337 53.050 -0.003 0.000 0.870 12 N CB -0.053 38.419 38.487 -0.025 0.000 0.979 12 N HN 0.337 nan 8.380 nan 0.000 0.431 13 A N 0.009 122.853 122.820 0.039 0.000 2.206 13 A HA 0.135 4.460 4.320 0.008 0.000 0.211 13 A C 1.384 179.013 177.584 0.075 0.000 1.158 13 A CA 0.669 52.733 52.037 0.045 0.000 0.761 13 A CB -0.489 18.524 19.000 0.022 0.000 0.801 13 A HN 0.520 nan 8.150 nan 0.000 0.473 14 I N -6.706 113.937 120.570 0.120 0.000 4.481 14 I HA 0.167 4.342 4.170 0.008 0.000 0.353 14 I C -0.978 175.313 176.117 0.289 0.000 1.296 14 I CA -0.649 60.758 61.300 0.179 0.000 1.228 14 I CB -0.412 37.674 38.000 0.143 0.000 1.725 14 I HN -0.026 nan 8.210 nan 0.000 0.608 15 N N 3.492 122.357 118.700 0.275 0.000 2.717 15 N HA -0.196 4.549 4.740 0.008 0.000 0.298 15 N C -0.029 175.692 175.510 0.352 0.000 1.128 15 N CA 1.811 55.104 53.050 0.404 0.000 0.778 15 N CB -0.567 38.083 38.487 0.272 0.000 0.972 15 N HN 0.750 nan 8.380 nan 0.000 0.573 16 T N -1.238 113.598 114.554 0.470 0.000 2.770 16 T HA 0.379 4.734 4.350 0.008 0.000 0.323 16 T C -0.052 174.868 174.700 0.366 0.000 1.683 16 T CA -0.167 62.102 62.100 0.282 0.000 1.024 16 T CB 0.402 69.494 68.868 0.372 0.000 1.557 16 T HN 0.545 nan 8.240 nan 0.000 0.494 17 C N 2.808 122.257 119.300 0.248 0.000 3.240 17 C HA 0.715 5.180 4.460 0.008 0.000 0.271 17 C C 0.328 175.396 174.990 0.130 0.000 1.534 17 C CA -0.658 58.491 59.018 0.219 0.000 1.796 17 C CB -1.824 26.057 27.740 0.234 0.000 2.892 17 C HN 0.784 nan 8.230 nan 0.000 0.566 18 L N 1.756 123.056 121.223 0.128 0.000 2.426 18 L HA 0.482 4.826 4.340 0.008 0.000 0.271 18 L C -0.037 176.839 176.870 0.011 0.000 1.169 18 L CA 0.395 55.278 54.840 0.070 0.000 0.836 18 L CB 0.782 42.912 42.059 0.119 0.000 1.112 18 L HN 0.571 nan 8.230 nan 0.000 0.465 19 C N 7.177 126.444 119.300 -0.054 0.000 2.386 19 C HA 0.495 4.960 4.460 0.008 0.000 0.318 19 C C 0.041 174.907 174.990 -0.206 0.000 1.128 19 C CA -1.017 57.931 59.018 -0.115 0.000 1.438 19 C CB -1.163 26.544 27.740 -0.057 0.000 1.987 19 C HN 0.731 nan 8.230 nan 0.000 0.426 20 I N 5.146 125.476 120.570 -0.400 0.000 2.533 20 I HA 0.321 4.496 4.170 0.008 0.000 0.284 20 I C 1.222 177.150 176.117 -0.314 0.000 1.109 20 I CA 0.629 61.677 61.300 -0.421 0.000 1.412 20 I CB 0.785 38.384 38.000 -0.668 0.000 1.396 20 I HN 0.816 nan 8.210 nan 0.000 0.543 21 G N 6.727 115.452 108.800 -0.124 0.000 2.322 21 G HA2 0.504 4.469 3.960 0.008 0.000 0.309 21 G HA3 0.504 4.469 3.960 0.008 0.000 0.309 21 G C -0.965 173.971 174.900 0.059 0.000 1.121 21 G CA -0.428 44.668 45.100 -0.006 0.000 0.886 21 G HN 0.460 nan 8.290 nan 0.000 0.447 22 L N 2.319 123.638 121.223 0.160 0.000 2.360 22 L HA 0.485 4.830 4.340 0.008 0.000 0.265 22 L C -1.024 175.923 176.870 0.128 0.000 1.066 22 L CA -0.869 54.070 54.840 0.166 0.000 0.929 22 L CB 0.932 43.134 42.059 0.239 0.000 1.306 22 L HN 0.273 nan 8.230 nan 0.000 0.434 23 D N 6.265 126.601 120.400 -0.106 0.000 2.460 23 D HA 0.328 4.972 4.640 0.008 0.000 0.268 23 D C -2.594 173.304 176.300 -0.671 0.000 1.153 23 D CA -1.072 52.584 54.000 -0.573 0.000 0.929 23 D CB 1.001 41.131 40.800 -1.116 0.000 1.015 23 D HN 0.369 nan 8.370 nan 0.000 0.502 24 P HA 0.150 nan 4.420 nan 0.000 0.280 24 P C -0.429 176.760 177.300 -0.185 0.000 1.244 24 P CA -0.324 62.716 63.100 -0.101 0.000 0.784 24 P CB 1.546 33.383 31.700 0.228 0.000 0.913 25 D N 0.051 120.369 120.400 -0.138 0.000 2.494 25 D HA 0.127 4.772 4.640 0.008 0.000 0.259 25 D C 1.079 177.340 176.300 -0.065 0.000 1.109 25 D CA -0.786 53.240 54.000 0.044 0.000 1.040 25 D CB 0.576 41.459 40.800 0.139 0.000 1.175 25 D HN 0.346 nan 8.370 nan 0.000 0.584 26 E N -0.748 119.490 120.200 0.063 0.000 2.160 26 E HA -0.257 4.098 4.350 0.008 0.000 0.195 26 E C 2.089 178.661 176.600 -0.047 0.000 0.991 26 E CA 2.090 58.513 56.400 0.039 0.000 0.810 26 E CB -0.110 29.662 29.700 0.119 0.000 0.742 26 E HN 0.484 nan 8.360 nan 0.000 0.466 27 K N 0.934 121.303 120.400 -0.052 0.000 2.031 27 K HA -0.143 4.182 4.320 0.008 0.000 0.205 27 K C 1.692 178.205 176.600 -0.146 0.000 1.049 27 K CA 1.648 57.892 56.287 -0.073 0.000 0.939 27 K CB -0.892 31.583 32.500 -0.042 0.000 0.717 27 K HN 0.183 nan 8.250 nan 0.000 0.438 28 D N 0.459 120.723 120.400 -0.227 0.000 2.182 28 D HA -0.085 4.560 4.640 0.008 0.000 0.201 28 D C 1.713 177.664 176.300 -0.582 0.000 0.986 28 D CA 1.255 54.993 54.000 -0.436 0.000 0.847 28 D CB -0.053 40.384 40.800 -0.605 0.000 0.942 28 D HN 0.535 nan 8.370 nan 0.000 0.467 29 I N 0.441 120.747 120.570 -0.440 0.000 3.251 29 I HA -0.085 4.090 4.170 0.008 0.000 0.277 29 I C 2.104 178.152 176.117 -0.115 0.000 1.268 29 I CA 0.556 61.667 61.300 -0.316 0.000 1.449 29 I CB 0.044 37.826 38.000 -0.364 0.000 1.083 29 I HN -0.097 nan 8.210 nan 0.000 0.464 30 E N 0.742 120.871 120.200 -0.119 0.000 2.127 30 E HA -0.130 4.225 4.350 0.008 0.000 0.191 30 E C 1.768 178.307 176.600 -0.101 0.000 0.964 30 E CA 0.401 56.744 56.400 -0.094 0.000 0.832 30 E CB 0.116 29.771 29.700 -0.074 0.000 0.790 30 E HN 0.282 nan 8.360 nan 0.000 0.465 31 N N 0.240 118.887 118.700 -0.089 0.000 2.223 31 N HA -0.186 4.559 4.740 0.008 0.000 0.185 31 N C 1.475 176.968 175.510 -0.029 0.000 1.016 31 N CA 0.889 53.901 53.050 -0.062 0.000 0.863 31 N CB -0.112 38.347 38.487 -0.047 0.000 0.983 31 N HN 0.071 nan 8.380 nan 0.000 0.429 32 F N 0.889 120.731 119.950 -0.182 0.000 2.084 32 F HA 0.137 4.669 4.527 0.008 0.000 0.296 32 F C 1.336 177.075 175.800 -0.102 0.000 1.111 32 F CA 0.849 58.783 58.000 -0.110 0.000 1.224 32 F CB -0.330 38.623 39.000 -0.079 0.000 0.991 32 F HN 0.031 nan 8.300 nan 0.000 0.471 33 M N 1.295 120.763 119.600 -0.220 0.000 3.213 33 M HA 0.324 4.809 4.480 0.008 0.000 0.275 33 M C 0.067 176.116 176.300 -0.418 0.000 1.424 33 M CA 0.818 55.723 55.300 -0.659 0.000 1.561 33 M CB -0.476 31.380 32.600 -1.240 0.000 1.109 33 M HN 0.329 nan 8.290 nan 0.000 0.552 34 K N 2.253 122.471 120.400 -0.303 0.000 1.602 34 K HA 0.054 4.379 4.320 0.008 0.000 0.104 34 K C 0.433 176.930 176.600 -0.172 0.000 2.223 34 K CA 0.461 56.628 56.287 -0.200 0.000 1.027 34 K CB -1.055 31.354 32.500 -0.152 0.000 2.408 34 K HN 0.686 nan 8.250 nan 0.000 0.369 35 N N 0.049 118.626 118.700 -0.205 0.000 2.499 35 N HA -0.044 4.700 4.740 0.008 0.000 0.182 35 N C 1.068 176.452 175.510 -0.209 0.000 1.034 35 N CA 0.509 53.453 53.050 -0.177 0.000 0.882 35 N CB 0.454 38.849 38.487 -0.152 0.000 1.125 35 N HN 0.268 nan 8.380 nan 0.000 0.436 36 E N 1.507 121.546 120.200 -0.269 0.000 2.268 36 E HA -0.084 4.271 4.350 0.008 0.000 0.195 36 E C 1.275 177.731 176.600 -0.239 0.000 0.995 36 E CA 0.852 57.162 56.400 -0.150 0.000 0.836 36 E CB 0.094 29.822 29.700 0.045 0.000 0.763 36 E HN 0.338 nan 8.360 nan 0.000 0.491 37 K N 0.481 120.772 120.400 -0.182 0.000 2.137 37 K HA 0.003 4.328 4.320 0.008 0.000 0.202 37 K C 1.273 177.738 176.600 -0.225 0.000 1.052 37 K CA 0.564 56.736 56.287 -0.191 0.000 0.961 37 K CB 0.223 32.656 32.500 -0.112 0.000 0.741 37 K HN 0.074 nan 8.250 nan 0.000 0.452 38 E N 0.645 120.734 120.200 -0.185 0.000 2.419 38 E HA 0.064 4.419 4.350 0.008 0.000 0.190 38 E C -0.224 176.284 176.600 -0.154 0.000 1.040 38 E CA 0.019 56.331 56.400 -0.147 0.000 0.900 38 E CB 0.303 29.939 29.700 -0.107 0.000 1.054 38 E HN 0.197 nan 8.360 nan 0.000 0.462 39 N N 1.431 120.000 118.700 -0.218 0.000 2.453 39 N HA -0.032 4.713 4.740 0.008 0.000 0.267 39 N C -0.149 175.208 175.510 -0.255 0.000 1.482 39 N CA -0.025 52.915 53.050 -0.183 0.000 0.841 39 N CB 0.357 38.771 38.487 -0.122 0.000 1.408 39 N HN 0.117 nan 8.380 nan 0.000 0.490 40 N N 1.388 119.838 118.700 -0.417 0.000 2.666 40 N HA -0.327 4.418 4.740 0.008 0.000 0.248 40 N C -0.481 174.743 175.510 -0.477 0.000 1.118 40 N CA 1.354 54.091 53.050 -0.521 0.000 0.722 40 N CB -0.724 37.648 38.487 -0.193 0.000 1.050 40 N HN 0.348 nan 8.380 nan 0.000 0.550 41 Y N -3.637 116.640 120.300 -0.038 0.000 2.887 41 Y HA -0.426 4.128 4.550 0.006 0.000 0.467 41 Y C 2.091 177.969 175.900 -0.036 0.000 1.193 41 Y CA 2.778 60.847 58.100 -0.052 0.000 2.533 41 Y CB -2.218 36.223 38.460 -0.032 0.000 1.225 41 Y HN 0.568 nan 8.280 nan 0.000 0.630 42 N N -2.280 116.535 118.700 0.191 0.000 2.599 42 N HA -0.257 4.488 4.740 0.008 0.000 0.195 42 N C 0.898 176.484 175.510 0.126 0.000 1.424 42 N CA 1.577 54.697 53.050 0.117 0.000 2.559 42 N CB -1.847 36.688 38.487 0.080 0.000 0.894 42 N HN 0.714 nan 8.380 nan 0.000 0.496 43 N N 0.316 119.095 118.700 0.132 0.000 2.173 43 N HA 0.233 4.978 4.740 0.008 0.000 0.184 43 N C 1.863 177.485 175.510 0.186 0.000 1.025 43 N CA 1.410 54.578 53.050 0.197 0.000 0.852 43 N CB -0.131 38.452 38.487 0.159 0.000 0.998 43 N HN 0.790 nan 8.380 nan 0.000 0.427 44 I N 1.663 122.294 120.570 0.101 0.000 2.179 44 I HA -0.238 3.937 4.170 0.008 0.000 0.242 44 I C 2.071 178.126 176.117 -0.103 0.000 1.088 44 I CA 1.134 62.374 61.300 -0.099 0.000 1.357 44 I CB -0.093 37.734 38.000 -0.288 0.000 1.051 44 I HN 0.063 nan 8.210 nan 0.000 0.409 45 K N 0.757 121.151 120.400 -0.010 0.000 2.103 45 K HA -0.213 4.112 4.320 0.008 0.000 0.207 45 K C 2.103 178.719 176.600 0.027 0.000 1.048 45 K CA 1.405 57.698 56.287 0.009 0.000 0.930 45 K CB -0.112 32.428 32.500 0.068 0.000 0.716 45 K HN 0.289 nan 8.250 nan 0.000 0.444 46 K N 0.497 120.936 120.400 0.065 0.000 2.057 46 K HA -0.064 4.261 4.320 0.008 0.000 0.206 46 K C 1.850 178.487 176.600 0.062 0.000 1.050 46 K CA 1.150 57.483 56.287 0.076 0.000 0.935 46 K CB -0.069 32.504 32.500 0.121 0.000 0.715 46 K HN 0.132 nan 8.250 nan 0.000 0.439 47 N N 1.116 119.863 118.700 0.078 0.000 2.069 47 N HA -0.164 4.581 4.740 0.008 0.000 0.191 47 N C 1.637 177.135 175.510 -0.019 0.000 1.031 47 N CA 1.023 54.108 53.050 0.058 0.000 0.852 47 N CB -0.284 38.307 38.487 0.173 0.000 1.018 47 N HN 0.077 nan 8.380 nan 0.000 0.423 48 L N 1.432 122.643 121.223 -0.019 0.000 2.261 48 L HA -0.091 4.254 4.340 0.008 0.000 0.216 48 L C 1.809 178.662 176.870 -0.029 0.000 1.114 48 L CA 1.350 56.173 54.840 -0.028 0.000 0.777 48 L CB -0.692 41.350 42.059 -0.029 0.000 0.910 48 L HN 0.239 nan 8.230 nan 0.000 0.440 49 K N -0.630 119.761 120.400 -0.015 0.000 2.305 49 K HA -0.015 4.310 4.320 0.008 0.000 0.199 49 K C 0.515 177.100 176.600 -0.025 0.000 1.047 49 K CA -0.229 56.049 56.287 -0.015 0.000 0.976 49 K CB 0.261 32.762 32.500 0.002 0.000 0.765 49 K HN 0.206 nan 8.250 nan 0.000 0.474 50 E N 1.583 121.772 120.200 -0.020 0.000 2.459 50 E HA -0.125 4.230 4.350 0.008 0.000 0.264 50 E C 0.758 177.327 176.600 -0.053 0.000 1.055 50 E CA 0.400 56.794 56.400 -0.010 0.000 0.957 50 E CB 0.738 30.467 29.700 0.048 0.000 0.952 50 E HN 0.091 nan 8.360 nan 0.000 0.448 51 K N 2.053 122.390 120.400 -0.105 0.000 2.026 51 K HA -0.167 4.158 4.320 0.008 0.000 0.208 51 K C 0.799 177.188 176.600 -0.350 0.000 1.048 51 K CA 1.350 57.461 56.287 -0.292 0.000 0.929 51 K CB -0.071 32.137 32.500 -0.488 0.000 0.713 51 K HN 0.412 nan 8.250 nan 0.000 0.439 52 Y N 0.787 121.087 120.300 0.001 0.000 2.495 52 Y HA 0.120 4.675 4.550 0.008 0.000 0.293 52 Y C 1.356 177.356 175.900 0.167 0.000 1.186 52 Y CA -0.405 57.714 58.100 0.030 0.000 1.266 52 Y CB 0.206 38.584 38.460 -0.137 0.000 1.101 52 Y HN 0.073 nan 8.280 nan 0.000 0.517 53 I N 0.803 121.444 120.570 0.118 0.000 2.394 53 I HA -0.276 3.899 4.170 0.008 0.000 0.251 53 I C 1.785 177.856 176.117 -0.075 0.000 1.136 53 I CA 1.152 62.354 61.300 -0.164 0.000 1.425 53 I CB -0.870 36.969 38.000 -0.268 0.000 1.079 53 I HN 0.478 nan 8.210 nan 0.000 0.425 54 N N 0.851 119.549 118.700 -0.003 0.000 2.449 54 N HA -0.105 4.640 4.740 0.008 0.000 0.191 54 N C 0.763 176.311 175.510 0.063 0.000 1.161 54 N CA 0.348 53.408 53.050 0.017 0.000 0.863 54 N CB -0.493 37.997 38.487 0.005 0.000 0.980 54 N HN 0.381 nan 8.380 nan 0.000 0.458 55 N N 0.785 119.555 118.700 0.118 0.000 2.353 55 N HA 0.006 4.751 4.740 0.008 0.000 0.185 55 N C 0.531 176.116 175.510 0.126 0.000 1.098 55 N CA 0.058 53.194 53.050 0.143 0.000 0.872 55 N CB 0.878 39.492 38.487 0.213 0.000 0.970 55 N HN 0.271 nan 8.380 nan 0.000 0.467 56 V N 0.356 120.342 119.914 0.119 0.000 2.811 56 V HA 0.209 4.334 4.120 0.008 0.000 0.302 56 V C 1.258 177.399 176.094 0.078 0.000 1.063 56 V CA -0.210 62.160 62.300 0.117 0.000 1.088 56 V CB 1.356 33.261 31.823 0.136 0.000 0.982 56 V HN 0.171 nan 8.190 nan 0.000 0.485 57 S N 2.736 118.471 115.700 0.058 0.000 2.559 57 S HA 0.444 4.919 4.470 0.008 0.000 0.226 57 S C 0.195 174.825 174.600 0.050 0.000 1.000 57 S CA -0.283 57.940 58.200 0.039 0.000 0.948 57 S CB -0.393 62.808 63.200 0.001 0.000 0.870 57 S HN 0.660 nan 8.310 nan 0.000 0.497 58 I N 1.773 122.390 120.570 0.079 0.000 2.465 58 I HA 0.411 4.586 4.170 0.008 0.000 0.291 58 I C -0.237 175.956 176.117 0.127 0.000 1.014 58 I CA -1.039 60.309 61.300 0.081 0.000 1.093 58 I CB 1.705 39.752 38.000 0.077 0.000 1.267 58 I HN 0.057 nan 8.210 nan 0.000 0.431 59 K N 3.611 124.050 120.400 0.066 0.000 3.156 59 K HA -0.246 4.078 4.320 0.008 0.000 0.266 59 K C 1.056 177.774 176.600 0.197 0.000 0.966 59 K CA 0.531 56.875 56.287 0.094 0.000 0.719 59 K CB -0.807 31.668 32.500 -0.043 0.000 1.333 59 K HN 0.581 nan 8.250 nan 0.000 0.468 60 K N 0.769 121.247 120.400 0.131 0.000 2.283 60 K HA -0.155 4.170 4.320 0.008 0.000 0.202 60 K C 1.058 177.724 176.600 0.110 0.000 1.048 60 K CA 1.702 58.056 56.287 0.112 0.000 0.948 60 K CB 0.236 32.779 32.500 0.073 0.000 0.742 60 K HN 0.243 nan 8.250 nan 0.000 0.458 61 D N 1.182 121.645 120.400 0.105 0.000 2.103 61 D HA -0.239 4.405 4.640 0.008 0.000 0.190 61 D C 1.882 178.258 176.300 0.127 0.000 0.997 61 D CA 1.941 55.997 54.000 0.094 0.000 0.833 61 D CB -0.440 40.406 40.800 0.077 0.000 0.961 61 D HN 0.490 nan 8.370 nan 0.000 0.447 62 I N -1.724 118.955 120.570 0.182 0.000 2.500 62 I HA -0.067 4.108 4.170 0.008 0.000 0.252 62 I C 2.224 178.544 176.117 0.340 0.000 1.142 62 I CA 0.551 61.998 61.300 0.245 0.000 1.451 62 I CB -0.294 37.887 38.000 0.302 0.000 1.093 62 I HN -0.062 nan 8.210 nan 0.000 0.430 63 L N 1.286 122.666 121.223 0.261 0.000 2.191 63 L HA -0.088 4.257 4.340 0.008 0.000 0.212 63 L C 2.072 179.017 176.870 0.125 0.000 1.103 63 L CA 1.840 56.728 54.840 0.081 0.000 0.769 63 L CB -0.512 41.549 42.059 0.004 0.000 0.908 63 L HN 0.362 nan 8.230 nan 0.000 0.438 64 L N -0.530 120.778 121.223 0.142 0.000 2.585 64 L HA 0.129 4.474 4.340 0.008 0.000 0.226 64 L C 1.085 178.027 176.870 0.120 0.000 1.113 64 L CA 0.385 55.289 54.840 0.106 0.000 0.876 64 L CB -0.315 41.779 42.059 0.058 0.000 1.072 64 L HN 0.009 nan 8.230 nan 0.000 0.468 65 K N 0.957 121.456 120.400 0.165 0.000 2.412 65 K HA 0.311 4.636 4.320 0.008 0.000 0.281 65 K C 0.570 177.220 176.600 0.083 0.000 1.027 65 K CA -0.107 56.237 56.287 0.095 0.000 0.989 65 K CB 0.672 33.202 32.500 0.051 0.000 0.935 65 K HN 0.127 nan 8.250 nan 0.000 0.475 66 A N 5.543 128.369 122.820 0.010 0.000 2.507 66 A HA 0.122 4.447 4.320 0.008 0.000 0.235 66 A C -1.877 175.629 177.584 -0.131 0.000 1.070 66 A CA -0.906 51.105 52.037 -0.043 0.000 0.768 66 A CB -0.401 18.578 19.000 -0.034 0.000 1.011 66 A HN 0.500 nan 8.150 nan 0.000 0.502 67 P HA 0.065 nan 4.420 nan 0.000 0.282 67 P C -0.856 176.260 177.300 -0.307 0.000 1.294 67 P CA 0.762 63.539 63.100 -0.538 0.000 0.852 67 P CB 0.079 30.983 31.700 -1.325 0.000 1.287 68 D N -2.307 117.969 120.400 -0.205 0.000 3.992 68 D HA -0.092 4.553 4.640 0.008 0.000 0.250 68 D C -0.800 175.439 176.300 -0.102 0.000 1.040 68 D CA 0.525 54.502 54.000 -0.038 0.000 1.125 68 D CB -2.164 38.641 40.800 0.008 0.000 0.900 68 D HN 0.328 nan 8.370 nan 0.000 0.410 74 E N 1.793 121.999 120.200 0.010 0.000 1.775 74 E HA 0.125 4.480 4.350 0.008 0.000 0.266 74 E C 0.123 176.755 176.600 0.053 0.000 1.191 74 E CA 0.115 56.534 56.400 0.032 0.000 1.048 74 E CB 0.244 29.966 29.700 0.037 0.000 1.081 74 E HN 0.187 nan 8.360 nan 0.000 0.434 75 K N 0.453 120.888 120.400 0.058 0.000 2.283 75 K HA -0.111 4.214 4.320 0.008 0.000 0.202 75 K C 1.840 178.506 176.600 0.110 0.000 1.048 75 K CA 0.462 56.798 56.287 0.082 0.000 0.948 75 K CB -0.008 32.530 32.500 0.063 0.000 0.742 75 K HN 0.264 nan 8.250 nan 0.000 0.458 76 S N 1.473 117.231 115.700 0.096 0.000 2.353 76 S HA -0.174 4.301 4.470 0.008 0.000 0.222 76 S C 1.325 176.028 174.600 0.172 0.000 1.035 76 S CA 1.405 59.671 58.200 0.110 0.000 1.025 76 S CB 0.011 63.260 63.200 0.081 0.000 0.902 76 S HN 0.320 nan 8.310 nan 0.000 0.440 77 E N 0.539 120.850 120.200 0.186 0.000 2.368 77 E HA 0.129 4.483 4.350 0.008 0.000 0.188 77 E C 1.415 178.220 176.600 0.341 0.000 1.061 77 E CA -0.169 56.406 56.400 0.291 0.000 0.933 77 E CB 0.176 30.047 29.700 0.284 0.000 1.091 77 E HN 0.611 nan 8.360 nan 0.000 0.458 78 E N -0.090 120.292 120.200 0.302 0.000 2.072 78 E HA -0.206 4.149 4.350 0.008 0.000 0.191 78 E C 1.422 178.353 176.600 0.553 0.000 0.985 78 E CA 0.783 57.404 56.400 0.368 0.000 0.801 78 E CB 0.031 29.930 29.700 0.332 0.000 0.750 78 E HN 0.351 nan 8.360 nan 0.000 0.452 79 F N 0.655 120.800 119.950 0.325 0.000 2.146 79 F HA -0.147 4.383 4.527 0.006 0.000 0.298 79 F C 1.897 177.911 175.800 0.358 0.000 1.096 79 F CA 1.391 59.562 58.000 0.285 0.000 1.275 79 F CB -0.572 38.506 39.000 0.131 0.000 1.008 79 F HN 0.139 nan 8.300 nan 0.000 0.480 80 F N 0.050 120.119 119.950 0.199 0.000 2.069 80 F HA -0.254 4.276 4.527 0.005 0.000 0.298 80 F C 2.268 178.088 175.800 0.033 0.000 1.113 80 F CA 2.080 60.120 58.000 0.066 0.000 1.214 80 F CB -1.538 37.536 39.000 0.123 0.000 0.978 80 F HN 0.152 nan 8.300 nan 0.000 0.474 81 Y N 0.137 120.281 120.300 -0.259 0.000 1.993 81 Y HA -0.359 4.200 4.550 0.014 0.000 0.267 81 Y C 2.307 178.015 175.900 -0.320 0.000 1.155 81 Y CA 2.665 60.516 58.100 -0.415 0.000 1.105 81 Y CB -1.132 37.170 38.460 -0.264 0.000 0.960 81 Y HN 0.108 nan 8.280 nan 0.000 0.486 82 F N -1.321 118.765 119.950 0.227 0.000 2.171 82 F HA -0.234 4.295 4.527 0.004 0.000 0.300 82 F C 2.281 178.142 175.800 0.102 0.000 1.090 82 F CA 1.433 59.594 58.000 0.268 0.000 1.293 82 F CB -1.022 38.159 39.000 0.303 0.000 1.013 82 F HN 0.173 nan 8.300 nan 0.000 0.486 83 F N 1.315 121.142 119.950 -0.204 0.000 2.095 83 F HA -0.242 4.289 4.527 0.006 0.000 0.298 83 F C 2.387 177.978 175.800 -0.348 0.000 1.104 83 F CA 1.518 59.296 58.000 -0.370 0.000 1.232 83 F CB -1.138 37.454 39.000 -0.679 0.000 0.987 83 F HN -0.042 nan 8.300 nan 0.000 0.475 84 N N -0.103 118.333 118.700 -0.441 0.000 2.084 84 N HA -0.197 4.548 4.740 0.008 0.000 0.190 84 N C 2.001 176.977 175.510 -0.891 0.000 1.030 84 N CA 1.394 53.925 53.050 -0.864 0.000 0.849 84 N CB -0.543 37.244 38.487 -1.167 0.000 1.012 84 N HN 0.376 nan 8.380 nan 0.000 0.423 85 H N -0.925 117.874 119.070 -0.452 0.000 2.457 85 H HA -0.095 4.466 4.556 0.007 0.000 0.294 85 H C 1.725 176.938 175.328 -0.192 0.000 1.064 85 H CA 0.606 56.544 56.048 -0.182 0.000 1.330 85 H CB -0.418 29.312 29.762 -0.053 0.000 1.395 85 H HN 0.260 nan 8.280 nan 0.000 0.541 86 F N 1.179 120.861 119.950 -0.446 0.000 2.075 86 F HA -0.220 4.311 4.527 0.008 0.000 0.297 86 F C 2.432 178.076 175.800 -0.259 0.000 1.113 86 F CA 1.001 58.517 58.000 -0.807 0.000 1.218 86 F CB -0.824 37.773 39.000 -0.672 0.000 0.984 86 F HN 0.069 nan 8.300 nan 0.000 0.472 87 C N 0.533 119.663 119.300 -0.283 0.000 2.398 87 C HA -0.221 4.244 4.460 0.008 0.000 0.276 87 C C 2.691 177.504 174.990 -0.295 0.000 1.222 87 C CA 0.957 59.767 59.018 -0.346 0.000 1.746 87 C CB -1.816 25.736 27.740 -0.314 0.000 2.039 87 C HN 0.489 nan 8.230 nan 0.000 0.470 88 F N 0.255 120.058 119.950 -0.245 0.000 2.134 88 F HA -0.106 4.425 4.527 0.007 0.000 0.299 88 F C 2.343 178.092 175.800 -0.086 0.000 1.097 88 F CA 1.371 59.235 58.000 -0.226 0.000 1.264 88 F CB -1.773 37.041 39.000 -0.311 0.000 1.001 88 F HN 0.307 nan 8.300 nan 0.000 0.479 89 Y N 0.891 121.185 120.300 -0.010 0.000 2.069 89 Y HA -0.296 4.260 4.550 0.009 0.000 0.278 89 Y C 2.193 178.036 175.900 -0.095 0.000 1.175 89 Y CA 1.703 59.783 58.100 -0.032 0.000 1.134 89 Y CB -0.932 37.459 38.460 -0.115 0.000 0.965 89 Y HN 0.022 nan 8.280 nan 0.000 0.498 90 I N 0.278 120.543 120.570 -0.509 0.000 2.202 90 I HA -0.296 3.879 4.170 0.008 0.000 0.242 90 I C 2.542 178.547 176.117 -0.187 0.000 1.091 90 I CA 1.427 62.423 61.300 -0.506 0.000 1.368 90 I CB -0.685 37.050 38.000 -0.443 0.000 1.058 90 I HN 0.271 nan 8.210 nan 0.000 0.410 91 I N 0.540 121.033 120.570 -0.129 0.000 2.118 91 I HA -0.376 3.799 4.170 0.008 0.000 0.241 91 I C 2.134 178.249 176.117 -0.003 0.000 1.070 91 I CA 2.062 63.294 61.300 -0.114 0.000 1.327 91 I CB -0.667 37.244 38.000 -0.148 0.000 1.034 91 I HN 0.334 nan 8.210 nan 0.000 0.405 92 N N 0.322 119.052 118.700 0.050 0.000 2.043 92 N HA -0.204 4.541 4.740 0.008 0.000 0.193 92 N C 1.813 177.319 175.510 -0.005 0.000 1.037 92 N CA 1.088 54.170 53.050 0.053 0.000 0.851 92 N CB -0.101 38.449 38.487 0.105 0.000 1.027 92 N HN 0.241 nan 8.380 nan 0.000 0.422 93 E N -0.286 119.872 120.200 -0.070 0.000 2.171 93 E HA -0.159 4.196 4.350 0.008 0.000 0.197 93 E C 1.571 178.160 176.600 -0.019 0.000 0.997 93 E CA 1.639 57.980 56.400 -0.098 0.000 0.810 93 E CB -0.191 29.309 29.700 -0.334 0.000 0.738 93 E HN 0.627 nan 8.360 nan 0.000 0.467 94 T N -2.663 111.906 114.554 0.025 0.000 3.058 94 T HA 0.033 4.388 4.350 0.008 0.000 0.278 94 T C 1.066 175.845 174.700 0.131 0.000 0.974 94 T CA 0.089 62.257 62.100 0.113 0.000 0.893 94 T CB -0.340 68.617 68.868 0.149 0.000 1.138 94 T HN 0.120 nan 8.240 nan 0.000 0.529 95 N N 2.177 120.964 118.700 0.145 0.000 2.289 95 N HA -0.200 4.545 4.740 0.008 0.000 0.184 95 N C 1.725 177.219 175.510 -0.026 0.000 1.016 95 N CA 0.958 54.128 53.050 0.200 0.000 0.872 95 N CB -0.241 38.325 38.487 0.132 0.000 0.973 95 N HN 0.424 nan 8.380 nan 0.000 0.433 96 K N 0.215 120.475 120.400 -0.234 0.000 2.218 96 K HA -0.166 4.159 4.320 0.008 0.000 0.205 96 K C 0.456 176.693 176.600 -0.605 0.000 1.046 96 K CA 1.346 57.349 56.287 -0.474 0.000 0.933 96 K CB -0.095 31.968 32.500 -0.728 0.000 0.728 96 K HN 0.306 nan 8.250 nan 0.000 0.454 97 Y N -0.802 119.381 120.300 -0.195 0.000 2.467 97 Y HA 0.383 4.938 4.550 0.008 0.000 0.250 97 Y C 0.317 176.174 175.900 -0.072 0.000 1.155 97 Y CA -0.427 57.472 58.100 -0.336 0.000 1.249 97 Y CB 0.459 38.683 38.460 -0.393 0.000 1.146 97 Y HN -0.019 nan 8.280 nan 0.000 0.524 98 A N 0.441 123.287 122.820 0.044 0.000 2.306 98 A HA 0.480 4.805 4.320 0.008 0.000 0.314 98 A C 0.732 178.352 177.584 0.060 0.000 1.164 98 A CA -0.371 51.666 52.037 -0.001 0.000 0.822 98 A CB 0.841 19.723 19.000 -0.198 0.000 1.130 98 A HN 0.338 nan 8.150 nan 0.000 0.496 99 L N 2.118 123.381 121.223 0.068 0.000 2.298 99 L HA 0.263 4.608 4.340 0.008 0.000 0.209 99 L C 0.925 177.861 176.870 0.111 0.000 1.084 99 L CA 2.244 57.147 54.840 0.105 0.000 0.816 99 L CB -0.118 42.017 42.059 0.127 0.000 0.967 99 L HN 0.933 nan 8.230 nan 0.000 0.460 100 T N -4.140 110.456 114.554 0.069 0.000 2.821 100 T HA 0.464 4.819 4.350 0.008 0.000 0.306 100 T C -0.922 173.769 174.700 -0.014 0.000 1.313 100 T CA -0.552 61.626 62.100 0.131 0.000 1.012 100 T CB 1.011 70.007 68.868 0.214 0.000 1.298 100 T HN -0.091 nan 8.240 nan 0.000 0.502 101 F N 0.619 120.595 119.950 0.042 0.000 2.520 101 F HA 0.706 5.238 4.527 0.009 0.000 0.322 101 F C 0.221 176.024 175.800 0.005 0.000 1.103 101 F CA -0.726 57.268 58.000 -0.010 0.000 0.926 101 F CB 2.401 41.349 39.000 -0.088 0.000 1.154 101 F HN 0.640 nan 8.300 nan 0.000 0.453 102 K N 3.986 124.484 120.400 0.163 0.000 2.394 102 K HA 0.594 4.919 4.320 0.008 0.000 0.260 102 K C -1.455 175.274 176.600 0.214 0.000 0.967 102 K CA -0.737 55.648 56.287 0.164 0.000 0.855 102 K CB 0.931 33.487 32.500 0.093 0.000 1.101 102 K HN 0.518 nan 8.250 nan 0.000 0.433 103 M N 3.262 123.022 119.600 0.268 0.000 2.149 103 M HA 0.267 4.752 4.480 0.008 0.000 0.342 103 M C -0.422 176.145 176.300 0.444 0.000 1.068 103 M CA -0.692 54.822 55.300 0.357 0.000 0.991 103 M CB 1.336 34.099 32.600 0.273 0.000 1.596 103 M HN 0.347 nan 8.290 nan 0.000 0.439 104 N N 2.361 121.380 118.700 0.531 0.000 2.420 104 N HA 0.082 4.827 4.740 0.008 0.000 0.249 104 N C 0.573 176.493 175.510 0.685 0.000 1.033 104 N CA -0.015 53.361 53.050 0.544 0.000 0.944 104 N CB 0.346 39.170 38.487 0.562 0.000 1.113 104 N HN 0.667 nan 8.380 nan 0.000 0.502 105 F N 4.579 124.773 119.950 0.407 0.000 2.141 105 F HA -0.327 4.205 4.527 0.009 0.000 0.300 105 F C 2.060 178.078 175.800 0.365 0.000 1.079 105 F CA 2.139 60.374 58.000 0.391 0.000 1.264 105 F CB -0.126 39.006 39.000 0.220 0.000 1.011 105 F HN 0.663 nan 8.300 nan 0.000 0.487 106 A N -0.067 122.943 122.820 0.317 0.000 1.927 106 A HA -0.273 4.051 4.320 0.008 0.000 0.220 106 A C 2.028 179.506 177.584 -0.177 0.000 1.185 106 A CA 2.137 54.177 52.037 0.005 0.000 0.639 106 A CB -1.635 17.267 19.000 -0.162 0.000 0.820 106 A HN 0.460 nan 8.150 nan 0.000 0.451 107 F N -2.475 117.498 119.950 0.039 0.000 2.604 107 F HA 0.007 4.539 4.527 0.007 0.000 0.298 107 F C 1.413 177.115 175.800 -0.163 0.000 1.131 107 F CA 0.739 58.677 58.000 -0.104 0.000 1.457 107 F CB -0.248 38.649 39.000 -0.171 0.000 1.095 107 F HN 0.308 nan 8.300 nan 0.000 0.574 108 Y N -1.981 118.415 120.300 0.161 0.000 2.467 108 Y HA 0.201 4.756 4.550 0.008 0.000 0.250 108 Y C 1.703 177.579 175.900 -0.040 0.000 1.155 108 Y CA -0.178 58.021 58.100 0.166 0.000 1.249 108 Y CB 0.162 38.648 38.460 0.042 0.000 1.146 108 Y HN 0.028 nan 8.280 nan 0.000 0.524 109 I N 0.950 121.436 120.570 -0.141 0.000 4.035 109 I HA 0.139 4.314 4.170 0.008 0.000 0.321 109 I C -0.879 175.139 176.117 -0.165 0.000 1.289 109 I CA -0.634 60.562 61.300 -0.174 0.000 1.236 109 I CB -0.405 37.429 38.000 -0.277 0.000 1.076 109 I HN -0.164 nan 8.210 nan 0.000 0.418 110 P HA -0.170 nan 4.420 nan 0.000 0.226 110 P C 0.440 177.406 177.300 -0.557 0.000 1.146 110 P CA 1.613 64.405 63.100 -0.514 0.000 0.773 110 P CB -0.193 31.085 31.700 -0.703 0.000 0.772 111 Y N -0.917 119.445 120.300 0.104 0.000 2.467 111 Y HA 0.445 5.001 4.550 0.009 0.000 0.250 111 Y C 1.807 177.769 175.900 0.103 0.000 1.155 111 Y CA 0.291 58.452 58.100 0.102 0.000 1.249 111 Y CB 0.024 38.622 38.460 0.230 0.000 1.146 111 Y HN 0.097 nan 8.280 nan 0.000 0.524 112 G N 0.309 109.197 108.800 0.146 0.000 2.445 112 G HA2 -0.288 3.677 3.960 0.008 0.000 0.212 112 G HA3 -0.288 3.677 3.960 0.008 0.000 0.212 112 G C 1.031 176.014 174.900 0.138 0.000 1.217 112 G CA -0.068 45.100 45.100 0.113 0.000 1.002 112 G HN 0.332 nan 8.290 nan 0.000 0.574 113 S N -0.471 115.293 115.700 0.107 0.000 2.402 113 S HA -0.018 4.457 4.470 0.008 0.000 0.229 113 S C 2.418 177.099 174.600 0.135 0.000 1.021 113 S CA 2.138 60.393 58.200 0.091 0.000 0.974 113 S CB -0.279 62.947 63.200 0.044 0.000 0.800 113 S HN 1.861 nan 8.310 nan 0.000 0.484 114 V N 2.807 122.836 119.914 0.191 0.000 2.278 114 V HA -0.170 3.955 4.120 0.008 0.000 0.251 114 V C 2.445 178.726 176.094 0.312 0.000 1.062 114 V CA 2.395 64.841 62.300 0.242 0.000 1.038 114 V CB -1.395 30.657 31.823 0.382 0.000 0.646 114 V HN 0.616 nan 8.190 nan 0.000 0.447 115 G N -0.985 108.063 108.800 0.413 0.000 2.422 115 G HA2 -0.188 3.777 3.960 0.008 0.000 0.218 115 G HA3 -0.188 3.777 3.960 0.008 0.000 0.218 115 G C 1.434 176.477 174.900 0.238 0.000 1.140 115 G CA 0.891 46.237 45.100 0.410 0.000 0.775 115 G HN 0.495 nan 8.290 nan 0.000 0.545 116 I N 1.396 122.082 120.570 0.194 0.000 2.394 116 I HA -0.050 4.125 4.170 0.008 0.000 0.251 116 I C 2.087 178.312 176.117 0.180 0.000 1.136 116 I CA 0.597 62.004 61.300 0.177 0.000 1.425 116 I CB -0.147 37.942 38.000 0.149 0.000 1.079 116 I HN 0.046 nan 8.210 nan 0.000 0.425 117 D N -0.045 120.443 120.400 0.146 0.000 2.117 117 D HA -0.114 4.531 4.640 0.008 0.000 0.197 117 D C 2.389 178.775 176.300 0.143 0.000 0.987 117 D CA 1.236 55.314 54.000 0.131 0.000 0.829 117 D CB -0.027 40.782 40.800 0.015 0.000 0.961 117 D HN 0.168 nan 8.370 nan 0.000 0.460 118 V N 1.182 121.152 119.914 0.092 0.000 2.626 118 V HA -0.183 3.942 4.120 0.008 0.000 0.252 118 V C 2.362 178.357 176.094 -0.164 0.000 1.067 118 V CA 0.770 62.991 62.300 -0.131 0.000 1.081 118 V CB -0.279 31.201 31.823 -0.573 0.000 0.686 118 V HN 0.132 nan 8.190 nan 0.000 0.468 119 L N 0.587 121.754 121.223 -0.093 0.000 2.072 119 L HA -0.057 4.288 4.340 0.008 0.000 0.205 119 L C 2.375 179.258 176.870 0.021 0.000 1.079 119 L CA 2.027 56.753 54.840 -0.189 0.000 0.752 119 L CB -0.854 41.109 42.059 -0.160 0.000 0.906 119 L HN 0.249 nan 8.230 nan 0.000 0.436 120 K N 0.094 120.538 120.400 0.072 0.000 2.032 120 K HA -0.186 4.139 4.320 0.008 0.000 0.209 120 K C 1.917 178.531 176.600 0.022 0.000 1.048 120 K CA 1.819 58.123 56.287 0.028 0.000 0.927 120 K CB -0.487 32.040 32.500 0.046 0.000 0.712 120 K HN 0.333 nan 8.250 nan 0.000 0.441 121 N N 0.060 118.776 118.700 0.027 0.000 2.120 121 N HA -0.127 4.618 4.740 0.008 0.000 0.188 121 N C 1.766 177.325 175.510 0.082 0.000 1.024 121 N CA 1.419 54.504 53.050 0.058 0.000 0.852 121 N CB -0.389 38.117 38.487 0.032 0.000 1.003 121 N HN 0.039 nan 8.380 nan 0.000 0.424 122 V N 0.708 120.594 119.914 -0.047 0.000 2.255 122 V HA -0.220 3.905 4.120 0.008 0.000 0.247 122 V C 1.955 178.014 176.094 -0.059 0.000 1.051 122 V CA 1.496 63.745 62.300 -0.086 0.000 1.018 122 V CB -0.693 30.992 31.823 -0.230 0.000 0.641 122 V HN 0.130 nan 8.190 nan 0.000 0.445 123 F N 0.383 120.283 119.950 -0.082 0.000 2.171 123 F HA -0.166 4.366 4.527 0.007 0.000 0.300 123 F C 2.282 178.071 175.800 -0.018 0.000 1.090 123 F CA 1.876 59.832 58.000 -0.073 0.000 1.293 123 F CB -0.405 38.503 39.000 -0.152 0.000 1.013 123 F HN 0.202 nan 8.300 nan 0.000 0.486 124 D N -1.140 119.344 120.400 0.139 0.000 2.097 124 D HA -0.229 4.416 4.640 0.008 0.000 0.195 124 D C 1.990 178.397 176.300 0.179 0.000 0.989 124 D CA 1.198 55.264 54.000 0.111 0.000 0.827 124 D CB -0.666 40.176 40.800 0.070 0.000 0.966 124 D HN 0.236 nan 8.370 nan 0.000 0.456 125 Y N 0.784 121.112 120.300 0.046 0.000 2.128 125 Y HA -0.174 4.382 4.550 0.010 0.000 0.284 125 Y C 2.047 177.899 175.900 -0.080 0.000 1.154 125 Y CA 1.013 59.122 58.100 0.015 0.000 1.149 125 Y CB -0.439 38.106 38.460 0.141 0.000 0.976 125 Y HN -0.076 nan 8.280 nan 0.000 0.505 126 L N -0.935 120.232 121.223 -0.093 0.000 2.141 126 L HA -0.191 4.154 4.340 0.008 0.000 0.209 126 L C 2.150 178.926 176.870 -0.156 0.000 1.094 126 L CA 1.590 56.282 54.840 -0.246 0.000 0.763 126 L CB -1.462 40.426 42.059 -0.284 0.000 0.908 126 L HN 0.379 nan 8.230 nan 0.000 0.437 127 Y N 0.338 120.545 120.300 -0.156 0.000 2.224 127 Y HA -0.237 4.318 4.550 0.008 0.000 0.289 127 Y C 2.447 178.223 175.900 -0.207 0.000 1.146 127 Y CA 1.676 59.708 58.100 -0.113 0.000 1.182 127 Y CB 0.117 38.550 38.460 -0.045 0.000 0.983 127 Y HN 0.208 nan 8.280 nan 0.000 0.524 128 E N -0.244 119.810 120.200 -0.244 0.000 2.072 128 E HA -0.136 4.219 4.350 0.008 0.000 0.191 128 E C 2.063 178.123 176.600 -0.899 0.000 0.985 128 E CA 0.753 56.825 56.400 -0.547 0.000 0.801 128 E CB -0.389 28.997 29.700 -0.525 0.000 0.750 128 E HN 0.375 nan 8.360 nan 0.000 0.452 129 L N 0.916 121.658 121.223 -0.802 0.000 2.551 129 L HA -0.057 4.287 4.340 0.008 0.000 0.228 129 L C 0.441 177.065 176.870 -0.410 0.000 1.153 129 L CA 0.612 55.058 54.840 -0.657 0.000 0.851 129 L CB -1.780 39.971 42.059 -0.513 0.000 0.959 129 L HN 0.246 nan 8.230 nan 0.000 0.451 130 N N 0.429 118.887 118.700 -0.403 0.000 2.738 130 N HA -0.247 4.498 4.740 0.008 0.000 0.249 130 N C -0.528 174.890 175.510 -0.153 0.000 1.047 130 N CA 0.299 53.168 53.050 -0.301 0.000 0.707 130 N CB -1.146 37.181 38.487 -0.267 0.000 0.937 130 N HN 0.375 nan 8.380 nan 0.000 0.545 131 I N 0.159 120.663 120.570 -0.110 0.000 2.404 131 I HA 0.394 4.569 4.170 0.008 0.000 0.293 131 I C -1.879 174.297 176.117 0.099 0.000 0.992 131 I CA -2.339 58.964 61.300 0.005 0.000 1.149 131 I CB 1.649 39.661 38.000 0.021 0.000 1.315 131 I HN 0.006 nan 8.210 nan 0.000 0.446 132 P HA -0.022 nan 4.420 nan 0.000 0.261 132 P C -0.545 176.937 177.300 0.302 0.000 1.173 132 P CA 0.271 63.568 63.100 0.329 0.000 0.760 132 P CB 0.276 32.202 31.700 0.377 0.000 0.783 133 T N 1.264 115.990 114.554 0.286 0.000 2.912 133 T HA 0.817 5.172 4.350 0.008 0.000 0.288 133 T C -0.324 174.531 174.700 0.258 0.000 1.030 133 T CA -0.819 61.420 62.100 0.231 0.000 1.020 133 T CB 1.148 70.159 68.868 0.239 0.000 1.056 133 T HN 0.141 nan 8.240 nan 0.000 0.480 134 I N 1.483 122.230 120.570 0.295 0.000 2.656 134 I HA 0.424 4.599 4.170 0.008 0.000 0.292 134 I C -1.538 174.790 176.117 0.352 0.000 1.144 134 I CA -1.158 60.309 61.300 0.277 0.000 1.038 134 I CB 2.498 40.638 38.000 0.232 0.000 1.244 134 I HN 0.527 nan 8.210 nan 0.000 0.420 135 L N 5.357 126.716 121.223 0.228 0.000 2.324 135 L HA 0.436 4.781 4.340 0.008 0.000 0.274 135 L C -0.468 176.484 176.870 0.136 0.000 1.012 135 L CA -0.132 54.823 54.840 0.191 0.000 0.859 135 L CB 0.843 42.841 42.059 -0.102 0.000 1.224 135 L HN 0.395 nan 8.230 nan 0.000 0.429 136 D N 4.675 125.196 120.400 0.201 0.000 2.398 136 D HA 0.055 4.700 4.640 0.008 0.000 0.250 136 D C 0.512 176.911 176.300 0.166 0.000 1.287 136 D CA 0.497 54.599 54.000 0.169 0.000 0.992 136 D CB 0.589 41.502 40.800 0.187 0.000 1.071 136 D HN 0.660 nan 8.370 nan 0.000 0.514 137 M N 2.569 122.204 119.600 0.059 0.000 2.304 137 M HA -0.011 4.474 4.480 0.008 0.000 0.281 137 M C 0.259 176.500 176.300 -0.098 0.000 1.014 137 M CA -0.225 55.056 55.300 -0.033 0.000 1.054 137 M CB 0.373 32.846 32.600 -0.212 0.000 1.551 137 M HN 0.126 nan 8.290 nan 0.000 0.548 138 K N 1.760 122.134 120.400 -0.042 0.000 3.213 138 K HA -0.193 4.132 4.320 0.008 0.000 0.266 138 K C -0.314 176.214 176.600 -0.119 0.000 0.911 138 K CA 0.966 57.234 56.287 -0.032 0.000 0.684 138 K CB -3.144 29.365 32.500 0.016 0.000 1.402 138 K HN 0.762 nan 8.250 nan 0.000 0.465 139 I N -1.096 119.323 120.570 -0.252 0.000 2.948 139 I HA 0.133 4.308 4.170 0.008 0.000 0.290 139 I C 0.450 176.449 176.117 -0.198 0.000 1.226 139 I CA 0.139 61.164 61.300 -0.457 0.000 1.413 139 I CB 0.423 37.948 38.000 -0.791 0.000 1.352 139 I HN 0.471 nan 8.210 nan 0.000 0.597 140 N N 2.890 121.515 118.700 -0.124 0.000 2.846 140 N HA 0.365 5.110 4.740 0.008 0.000 0.248 140 N C -1.640 173.939 175.510 0.116 0.000 1.097 140 N CA -0.602 52.467 53.050 0.032 0.000 1.013 140 N CB 2.142 40.651 38.487 0.037 0.000 1.686 140 N HN 0.970 nan 8.380 nan 0.000 0.520 141 D N 0.325 120.797 120.400 0.120 0.000 3.250 141 D HA 0.270 4.915 4.640 0.008 0.000 0.360 141 D C -0.746 175.594 176.300 0.066 0.000 1.486 141 D CA -0.367 53.694 54.000 0.101 0.000 0.835 141 D CB 1.135 42.016 40.800 0.136 0.000 1.444 141 D HN 0.550 nan 8.370 nan 0.000 0.513 142 I N -0.978 119.615 120.570 0.039 0.000 2.834 142 I HA 0.572 4.746 4.170 0.008 0.000 0.305 142 I C 1.679 177.812 176.117 0.027 0.000 1.008 142 I CA -0.074 61.240 61.300 0.024 0.000 1.273 142 I CB 0.920 38.923 38.000 0.006 0.000 1.432 142 I HN 0.444 nan 8.210 nan 0.000 0.557 143 G N 2.664 111.480 108.800 0.027 0.000 2.624 143 G HA2 -0.396 3.569 3.960 0.008 0.000 0.221 143 G HA3 -0.396 3.569 3.960 0.008 0.000 0.221 143 G C 1.311 176.218 174.900 0.012 0.000 1.169 143 G CA 1.500 46.618 45.100 0.029 0.000 0.771 143 G HN 0.951 nan 8.290 nan 0.000 0.598 144 N N -0.157 118.540 118.700 -0.004 0.000 2.166 144 N HA -0.118 4.627 4.740 0.008 0.000 0.186 144 N C 2.113 177.594 175.510 -0.047 0.000 1.019 144 N CA 1.837 54.873 53.050 -0.023 0.000 0.856 144 N CB -0.099 38.372 38.487 -0.027 0.000 0.993 144 N HN 0.343 nan 8.380 nan 0.000 0.426 145 T N 0.629 115.153 114.554 -0.051 0.000 2.706 145 T HA -0.036 4.319 4.350 0.008 0.000 0.255 145 T C 1.994 176.612 174.700 -0.137 0.000 1.048 145 T CA 0.617 62.650 62.100 -0.112 0.000 1.153 145 T CB -0.659 68.148 68.868 -0.101 0.000 0.865 145 T HN -0.023 nan 8.240 nan 0.000 0.414 146 V N 2.047 121.953 119.914 -0.013 0.000 2.418 146 V HA -0.343 3.781 4.120 0.008 0.000 0.258 146 V C 2.423 178.554 176.094 0.063 0.000 1.088 146 V CA 1.866 64.241 62.300 0.126 0.000 1.091 146 V CB -0.572 31.352 31.823 0.167 0.000 0.669 146 V HN 0.510 nan 8.190 nan 0.000 0.461 147 K N 0.528 120.929 120.400 0.003 0.000 2.059 147 K HA -0.276 4.049 4.320 0.008 0.000 0.212 147 K C 1.579 178.164 176.600 -0.025 0.000 1.050 147 K CA 2.208 58.493 56.287 -0.003 0.000 0.927 147 K CB -0.503 31.980 32.500 -0.029 0.000 0.714 147 K HN 0.803 nan 8.250 nan 0.000 0.447 148 N N -0.405 118.231 118.700 -0.107 0.000 2.459 148 N HA -0.156 4.589 4.740 0.008 0.000 0.181 148 N C 1.290 176.749 175.510 -0.086 0.000 1.046 148 N CA 0.957 53.928 53.050 -0.131 0.000 0.904 148 N CB -0.377 37.981 38.487 -0.215 0.000 0.964 148 N HN 0.177 nan 8.380 nan 0.000 0.444 149 Y N 1.042 121.311 120.300 -0.051 0.000 2.263 149 Y HA 0.063 4.618 4.550 0.008 0.000 0.292 149 Y C 2.593 178.431 175.900 -0.103 0.000 1.130 149 Y CA 0.489 58.551 58.100 -0.064 0.000 1.179 149 Y CB -0.327 38.080 38.460 -0.088 0.000 0.998 149 Y HN 0.081 nan 8.280 nan 0.000 0.532 150 R N 0.798 121.356 120.500 0.097 0.000 2.081 150 R HA -0.196 4.149 4.340 0.008 0.000 0.235 150 R C 2.338 178.622 176.300 -0.027 0.000 1.131 150 R CA 1.840 57.974 56.100 0.057 0.000 0.960 150 R CB -0.200 30.189 30.300 0.149 0.000 0.856 150 R HN 0.241 nan 8.270 nan 0.000 0.436 151 K N -0.461 119.942 120.400 0.004 0.000 2.097 151 K HA -0.188 4.137 4.320 0.008 0.000 0.206 151 K C 1.942 178.550 176.600 0.013 0.000 1.049 151 K CA 1.479 57.767 56.287 0.002 0.000 0.933 151 K CB -0.260 32.243 32.500 0.005 0.000 0.717 151 K HN 0.145 nan 8.250 nan 0.000 0.442 152 F N 1.495 121.363 119.950 -0.137 0.000 2.113 152 F HA -0.059 4.473 4.527 0.008 0.000 0.297 152 F C 1.716 177.389 175.800 -0.211 0.000 1.103 152 F CA 1.221 59.140 58.000 -0.136 0.000 1.248 152 F CB -0.243 38.668 39.000 -0.148 0.000 0.999 152 F HN -0.056 nan 8.300 nan 0.000 0.475 153 I N -1.085 119.096 120.570 -0.649 0.000 2.286 153 I HA -0.257 3.918 4.170 0.008 0.000 0.245 153 I C 1.662 177.176 176.117 -1.005 0.000 1.104 153 I CA 1.209 61.874 61.300 -1.058 0.000 1.397 153 I CB -0.387 36.879 38.000 -1.223 0.000 1.072 153 I HN 0.034 nan 8.210 nan 0.000 0.417 154 F N -0.044 119.607 119.950 -0.499 0.000 2.717 154 F HA 0.136 4.668 4.527 0.009 0.000 0.295 154 F C 2.172 177.749 175.800 -0.371 0.000 1.117 154 F CA 0.203 57.854 58.000 -0.580 0.000 1.361 154 F CB -0.180 38.068 39.000 -1.253 0.000 1.112 154 F HN -0.033 nan 8.300 nan 0.000 0.594 155 E N -1.311 118.818 120.200 -0.118 0.000 2.152 155 E HA -0.063 4.292 4.350 0.008 0.000 0.195 155 E C 1.509 178.074 176.600 -0.058 0.000 0.934 155 E CA 0.340 56.713 56.400 -0.044 0.000 0.869 155 E CB -0.309 29.399 29.700 0.013 0.000 0.842 155 E HN 0.267 nan 8.360 nan 0.000 0.472 156 Y N 1.321 121.515 120.300 -0.178 0.000 2.109 156 Y HA -0.167 4.387 4.550 0.007 0.000 0.285 156 Y C 1.942 177.688 175.900 -0.257 0.000 1.131 156 Y CA 1.311 59.316 58.100 -0.158 0.000 1.121 156 Y CB -0.080 38.352 38.460 -0.048 0.000 0.987 156 Y HN -0.032 nan 8.280 nan 0.000 0.495 157 L N 0.448 121.411 121.223 -0.433 0.000 2.270 157 L HA -0.008 4.337 4.340 0.008 0.000 0.210 157 L C 1.110 177.735 176.870 -0.408 0.000 1.104 157 L CA 1.223 55.726 54.840 -0.563 0.000 0.804 157 L CB -0.756 40.717 42.059 -0.977 0.000 0.937 157 L HN 0.207 nan 8.230 nan 0.000 0.450 158 K N -0.851 119.336 120.400 -0.354 0.000 3.209 158 K HA -0.188 4.137 4.320 0.008 0.000 0.289 158 K C 0.615 177.171 176.600 -0.072 0.000 1.191 158 K CA 0.687 56.835 56.287 -0.230 0.000 0.851 158 K CB -1.801 30.438 32.500 -0.435 0.000 1.242 158 K HN 0.306 nan 8.250 nan 0.000 0.480 159 S N 0.319 115.912 115.700 -0.177 0.000 2.569 159 S HA -0.026 4.449 4.470 0.008 0.000 0.274 159 S C 1.035 175.694 174.600 0.100 0.000 1.353 159 S CA -0.112 58.089 58.200 0.001 0.000 1.023 159 S CB 0.560 63.556 63.200 -0.339 0.000 0.876 159 S HN 0.214 nan 8.310 nan 0.000 0.540 160 D N 0.619 121.057 120.400 0.062 0.000 2.305 160 D HA 0.120 4.765 4.640 0.008 0.000 0.206 160 D C 0.551 176.601 176.300 -0.417 0.000 0.974 160 D CA 0.858 54.754 54.000 -0.173 0.000 0.871 160 D CB 0.228 40.828 40.800 -0.333 0.000 0.947 160 D HN 0.596 nan 8.370 nan 0.000 0.516 161 S N -0.770 114.800 115.700 -0.217 0.000 2.611 161 S HA 0.540 5.015 4.470 0.008 0.000 0.268 161 S C -0.625 173.993 174.600 0.030 0.000 1.156 161 S CA -0.966 57.175 58.200 -0.099 0.000 0.817 161 S CB 1.871 64.799 63.200 -0.453 0.000 1.122 161 S HN 0.289 nan 8.310 nan 0.000 0.466 162 C N -0.071 119.285 119.300 0.092 0.000 3.340 162 C HA 0.981 5.446 4.460 0.008 0.000 0.333 162 C C 0.018 175.114 174.990 0.178 0.000 1.464 162 C CA -0.063 58.981 59.018 0.043 0.000 1.337 162 C CB 0.715 28.336 27.740 -0.198 0.000 1.740 162 C HN 1.400 nan 8.230 nan 0.000 0.450 163 T N -0.491 114.139 114.554 0.127 0.000 2.895 163 T HA 0.752 5.107 4.350 0.008 0.000 0.283 163 T C -0.745 174.007 174.700 0.086 0.000 1.014 163 T CA -0.469 61.734 62.100 0.172 0.000 1.037 163 T CB 1.267 70.227 68.868 0.154 0.000 1.006 163 T HN 1.109 nan 8.240 nan 0.000 0.468 164 V N 2.563 122.548 119.914 0.119 0.000 2.709 164 V HA 0.512 4.636 4.120 0.008 0.000 0.308 164 V C -0.563 175.588 176.094 0.096 0.000 1.062 164 V CA -1.055 61.292 62.300 0.078 0.000 0.901 164 V CB 2.035 33.914 31.823 0.094 0.000 1.003 164 V HN 0.987 nan 8.190 nan 0.000 0.425 165 N N 3.580 122.320 118.700 0.066 0.000 2.589 165 N HA 0.269 5.014 4.740 0.008 0.000 0.232 165 N C 0.650 176.225 175.510 0.109 0.000 1.015 165 N CA -0.280 52.823 53.050 0.089 0.000 0.931 165 N CB 1.214 39.740 38.487 0.065 0.000 1.150 165 N HN 0.873 nan 8.380 nan 0.000 0.512 166 I N 3.689 124.338 120.570 0.131 0.000 2.830 166 I HA -0.165 4.010 4.170 0.008 0.000 0.263 166 I C 1.147 177.340 176.117 0.128 0.000 1.230 166 I CA 0.594 61.967 61.300 0.122 0.000 1.480 166 I CB -0.129 37.948 38.000 0.127 0.000 1.095 166 I HN 0.478 nan 8.210 nan 0.000 0.455 167 Y N 1.778 122.091 120.300 0.021 0.000 2.215 167 Y HA -0.329 4.226 4.550 0.008 0.000 0.282 167 Y C 2.150 178.045 175.900 -0.009 0.000 1.207 167 Y CA 2.122 60.219 58.100 -0.004 0.000 1.196 167 Y CB -0.439 38.002 38.460 -0.032 0.000 0.969 167 Y HN 0.252 nan 8.280 nan 0.000 0.528 168 M N -0.711 118.849 119.600 -0.066 0.000 2.619 168 M HA 0.144 4.629 4.480 0.008 0.000 0.251 168 M C 0.567 176.793 176.300 -0.123 0.000 1.106 168 M CA 0.961 56.175 55.300 -0.142 0.000 1.086 168 M CB 0.027 32.609 32.600 -0.029 0.000 1.465 168 M HN 0.310 nan 8.290 nan 0.000 0.506 169 G N -0.221 108.532 108.800 -0.077 0.000 2.350 169 G HA2 -0.031 3.933 3.960 0.008 0.000 0.274 169 G HA3 -0.031 3.933 3.960 0.008 0.000 0.274 169 G C 0.249 175.153 174.900 0.006 0.000 1.621 169 G CA -0.251 44.821 45.100 -0.047 0.000 0.935 169 G HN 0.213 nan 8.290 nan 0.000 0.694 170 T N 0.167 114.731 114.554 0.016 0.000 2.759 170 T HA -0.196 4.159 4.350 0.008 0.000 0.269 170 T C 2.046 176.780 174.700 0.057 0.000 1.042 170 T CA 2.133 64.262 62.100 0.048 0.000 1.140 170 T CB -0.281 68.615 68.868 0.048 0.000 0.864 170 T HN 0.403 nan 8.240 nan 0.000 0.455 171 N N 1.090 119.812 118.700 0.037 0.000 2.182 171 N HA -0.148 4.596 4.740 0.008 0.000 0.192 171 N C 1.695 177.252 175.510 0.079 0.000 1.007 171 N CA 1.581 54.662 53.050 0.052 0.000 0.873 171 N CB -0.622 37.882 38.487 0.027 0.000 0.998 171 N HN 0.608 nan 8.380 nan 0.000 0.436 172 M N 0.084 119.725 119.600 0.068 0.000 2.146 172 M HA -0.226 4.259 4.480 0.008 0.000 0.256 172 M C 1.249 177.612 176.300 0.105 0.000 1.075 172 M CA 1.515 56.863 55.300 0.080 0.000 1.082 172 M CB -0.142 32.501 32.600 0.073 0.000 1.355 172 M HN 0.165 nan 8.290 nan 0.000 0.402 173 L N -0.155 121.137 121.223 0.115 0.000 2.362 173 L HA -0.178 4.167 4.340 0.008 0.000 0.219 173 L C 2.194 179.160 176.870 0.159 0.000 1.134 173 L CA 0.913 55.834 54.840 0.135 0.000 0.807 173 L CB -0.572 41.568 42.059 0.134 0.000 0.927 173 L HN 0.316 nan 8.230 nan 0.000 0.447 174 K N -0.256 120.245 120.400 0.168 0.000 2.155 174 K HA -0.079 4.246 4.320 0.008 0.000 0.203 174 K C 0.780 177.480 176.600 0.167 0.000 1.052 174 K CA 0.880 57.289 56.287 0.204 0.000 0.948 174 K CB 0.022 32.654 32.500 0.220 0.000 0.728 174 K HN 0.295 nan 8.250 nan 0.000 0.448 175 D N 0.073 120.548 120.400 0.124 0.000 2.342 175 D HA 0.142 4.787 4.640 0.008 0.000 0.221 175 D C 1.257 177.627 176.300 0.118 0.000 1.101 175 D CA 0.432 54.484 54.000 0.087 0.000 0.837 175 D CB 0.502 41.343 40.800 0.067 0.000 0.938 175 D HN 0.215 nan 8.370 nan 0.000 0.508 176 I N -0.856 119.809 120.570 0.159 0.000 3.650 176 I HA -0.045 4.130 4.170 0.008 0.000 0.261 176 I C 1.574 177.848 176.117 0.260 0.000 1.154 176 I CA 0.235 61.669 61.300 0.224 0.000 1.418 176 I CB 0.447 38.569 38.000 0.205 0.000 1.539 176 I HN -0.069 nan 8.210 nan 0.000 0.449 177 C N 0.739 120.152 119.300 0.188 0.000 2.576 177 C HA 0.083 4.548 4.460 0.008 0.000 0.267 177 C C 0.177 175.237 174.990 0.117 0.000 1.364 177 C CA 0.065 59.157 59.018 0.125 0.000 1.723 177 C CB -1.796 25.999 27.740 0.092 0.000 1.778 177 C HN 0.442 nan 8.230 nan 0.000 0.572 178 Y N 0.592 120.858 120.300 -0.055 0.000 2.390 178 Y HA 0.429 4.984 4.550 0.008 0.000 0.324 178 Y C -1.629 174.159 175.900 -0.186 0.000 1.151 178 Y CA -1.309 56.616 58.100 -0.291 0.000 1.053 178 Y CB 0.668 38.946 38.460 -0.304 0.000 1.277 178 Y HN 0.044 nan 8.280 nan 0.000 0.432 179 D N 5.298 125.155 120.400 -0.904 0.000 2.414 179 D HA 0.229 4.874 4.640 0.008 0.000 0.232 179 D C 0.268 175.902 176.300 -1.110 0.000 1.070 179 D CA -0.085 53.493 54.000 -0.702 0.000 0.839 179 D CB 1.316 41.966 40.800 -0.250 0.000 1.079 179 D HN 0.891 nan 8.370 nan 0.000 0.521 180 E N 2.196 121.788 120.200 -1.012 0.000 2.077 180 E HA -0.172 4.183 4.350 0.008 0.000 0.193 180 E C 0.951 177.375 176.600 -0.293 0.000 0.989 180 E CA 0.986 57.005 56.400 -0.634 0.000 0.800 180 E CB 0.253 29.796 29.700 -0.263 0.000 0.746 180 E HN 0.599 nan 8.360 nan 0.000 0.452 181 E N 0.402 120.463 120.200 -0.231 0.000 2.472 181 E HA -0.115 4.240 4.350 0.008 0.000 0.200 181 E C 0.943 177.476 176.600 -0.112 0.000 1.046 181 E CA 0.655 56.978 56.400 -0.130 0.000 0.871 181 E CB 0.127 29.769 29.700 -0.098 0.000 0.806 181 E HN 0.153 nan 8.360 nan 0.000 0.533 182 K N -0.323 119.981 120.400 -0.160 0.000 2.517 182 K HA 0.087 4.412 4.320 0.008 0.000 0.210 182 K C -0.071 176.457 176.600 -0.119 0.000 1.166 182 K CA -0.201 56.020 56.287 -0.111 0.000 1.030 182 K CB 0.566 33.012 32.500 -0.089 0.000 0.974 182 K HN -0.097 nan 8.250 nan 0.000 0.585 183 N N 2.646 121.252 118.700 -0.157 0.000 2.699 183 N HA -0.180 4.565 4.740 0.008 0.000 0.256 183 N C -1.347 174.098 175.510 -0.109 0.000 0.993 183 N CA 0.857 53.877 53.050 -0.050 0.000 0.759 183 N CB -0.407 38.111 38.487 0.051 0.000 0.906 183 N HN 0.112 nan 8.380 nan 0.000 0.541 184 K N 0.919 121.103 120.400 -0.360 0.000 2.267 184 K HA 0.450 4.775 4.320 0.008 0.000 0.246 184 K C -0.656 175.433 176.600 -0.852 0.000 0.954 184 K CA -0.443 55.573 56.287 -0.452 0.000 0.824 184 K CB 1.300 33.530 32.500 -0.451 0.000 1.167 184 K HN 0.150 nan 8.250 nan 0.000 0.431 185 Y N 0.173 120.103 120.300 -0.617 0.000 2.536 185 Y HA 0.465 5.020 4.550 0.008 0.000 0.347 185 Y C -0.695 174.624 175.900 -0.968 0.000 1.000 185 Y CA -0.844 56.900 58.100 -0.593 0.000 1.051 185 Y CB 1.749 40.039 38.460 -0.284 0.000 1.259 185 Y HN 0.391 nan 8.280 nan 0.000 0.468 186 Y N -0.872 119.264 120.300 -0.273 0.000 2.562 186 Y HA 0.549 5.104 4.550 0.009 0.000 0.345 186 Y C -0.335 175.265 175.900 -0.500 0.000 1.045 186 Y CA -1.410 56.301 58.100 -0.649 0.000 1.028 186 Y CB 2.069 39.558 38.460 -1.619 0.000 1.297 186 Y HN 0.426 nan 8.280 nan 0.000 0.463 187 S N 0.841 116.308 115.700 -0.388 0.000 2.654 187 S HA 0.935 5.410 4.470 0.008 0.000 0.283 187 S C -0.554 173.816 174.600 -0.383 0.000 1.180 187 S CA -0.460 57.416 58.200 -0.542 0.000 1.021 187 S CB 1.479 64.092 63.200 -0.979 0.000 1.018 187 S HN 0.808 nan 8.310 nan 0.000 0.532 188 A N 1.071 123.643 122.820 -0.413 0.000 2.606 188 A HA 0.795 5.120 4.320 0.008 0.000 0.293 188 A C -1.929 175.490 177.584 -0.275 0.000 1.082 188 A CA -0.673 51.252 52.037 -0.187 0.000 0.685 188 A CB 0.826 19.843 19.000 0.028 0.000 1.284 188 A HN 0.576 nan 8.150 nan 0.000 0.408 189 F N 0.674 120.697 119.950 0.123 0.000 2.467 189 F HA 0.558 5.090 4.527 0.008 0.000 0.336 189 F C 0.136 176.031 175.800 0.159 0.000 1.123 189 F CA -0.533 57.571 58.000 0.172 0.000 0.964 189 F CB 2.240 41.353 39.000 0.188 0.000 1.136 189 F HN 0.306 nan 8.300 nan 0.000 0.447 190 V N 4.783 124.913 119.914 0.360 0.000 2.472 190 V HA 0.259 4.384 4.120 0.008 0.000 0.290 190 V C -0.218 176.056 176.094 0.301 0.000 1.037 190 V CA -0.930 61.549 62.300 0.298 0.000 0.908 190 V CB 1.603 33.601 31.823 0.292 0.000 0.985 190 V HN 0.374 nan 8.190 nan 0.000 0.454 191 L N 5.624 126.977 121.223 0.217 0.000 2.698 191 L HA 0.058 4.403 4.340 0.008 0.000 0.272 191 L C 0.842 177.815 176.870 0.172 0.000 1.154 191 L CA 0.987 55.931 54.840 0.174 0.000 0.964 191 L CB 0.488 42.621 42.059 0.123 0.000 1.272 191 L HN 0.533 nan 8.230 nan 0.000 0.483 192 V N 2.310 122.329 119.914 0.175 0.000 2.743 192 V HA 0.219 4.344 4.120 0.008 0.000 0.237 192 V C 0.542 176.695 176.094 0.100 0.000 1.113 192 V CA 0.340 62.729 62.300 0.149 0.000 1.141 192 V CB 0.182 32.087 31.823 0.136 0.000 0.873 192 V HN 0.655 nan 8.190 nan 0.000 0.486 193 K N 1.790 122.218 120.400 0.046 0.000 2.656 193 K HA 0.395 4.720 4.320 0.008 0.000 0.241 193 K C -0.226 176.362 176.600 -0.019 0.000 0.967 193 K CA -0.070 56.188 56.287 -0.049 0.000 0.946 193 K CB 1.052 33.442 32.500 -0.183 0.000 1.164 193 K HN 0.493 nan 8.250 nan 0.000 0.459 194 T N -0.848 113.704 114.554 -0.004 0.000 2.849 194 T HA 0.152 4.507 4.350 0.008 0.000 0.284 194 T C 1.139 175.827 174.700 -0.020 0.000 1.004 194 T CA 0.064 62.167 62.100 0.005 0.000 1.021 194 T CB 1.106 69.988 68.868 0.024 0.000 1.013 194 T HN 0.541 nan 8.240 nan 0.000 0.527 195 T N -1.810 112.738 114.554 -0.010 0.000 3.107 195 T HA 0.119 4.474 4.350 0.008 0.000 0.249 195 T C 0.455 175.147 174.700 -0.013 0.000 1.096 195 T CA -0.482 61.605 62.100 -0.022 0.000 1.012 195 T CB -0.979 67.880 68.868 -0.014 0.000 0.977 195 T HN 0.822 nan 8.240 nan 0.000 0.527 196 N N 1.825 120.524 118.700 -0.003 0.000 2.525 196 N HA 0.299 5.044 4.740 0.008 0.000 0.271 196 N C -2.073 173.429 175.510 -0.012 0.000 1.194 196 N CA -1.828 51.222 53.050 0.001 0.000 0.964 196 N CB 0.325 38.819 38.487 0.011 0.000 1.126 196 N HN -0.108 nan 8.380 nan 0.000 0.452 197 P HA -0.226 nan 4.420 nan 0.000 0.217 197 P C 0.070 177.352 177.300 -0.030 0.000 1.162 197 P CA 1.616 64.705 63.100 -0.019 0.000 0.901 197 P CB -0.070 31.623 31.700 -0.012 0.000 0.793 198 D N -1.241 119.141 120.400 -0.031 0.000 2.870 198 D HA 0.026 4.671 4.640 0.008 0.000 0.241 198 D C 1.007 177.274 176.300 -0.055 0.000 1.234 198 D CA 0.056 54.025 54.000 -0.052 0.000 0.844 198 D CB -0.468 40.298 40.800 -0.056 0.000 1.051 198 D HN 0.048 nan 8.370 nan 0.000 0.469 199 S N -0.604 115.072 115.700 -0.040 0.000 2.522 199 S HA 0.098 4.573 4.470 0.008 0.000 0.227 199 S C 1.857 176.435 174.600 -0.037 0.000 0.986 199 S CA 0.563 58.749 58.200 -0.023 0.000 0.929 199 S CB -0.006 63.179 63.200 -0.026 0.000 0.769 199 S HN 0.445 nan 8.310 nan 0.000 0.529 200 A N 1.700 124.480 122.820 -0.066 0.000 1.930 200 A HA 0.125 4.449 4.320 0.008 0.000 0.215 200 A C 1.881 179.404 177.584 -0.102 0.000 1.176 200 A CA 0.933 52.930 52.037 -0.067 0.000 0.632 200 A CB -0.682 18.278 19.000 -0.066 0.000 0.819 200 A HN 0.603 nan 8.150 nan 0.000 0.445 201 I N -1.741 118.706 120.570 -0.205 0.000 2.227 201 I HA -0.352 3.823 4.170 0.008 0.000 0.250 201 I C 2.038 177.869 176.117 -0.476 0.000 1.087 201 I CA 1.839 62.892 61.300 -0.412 0.000 1.352 201 I CB -0.404 37.187 38.000 -0.681 0.000 1.043 201 I HN 0.351 nan 8.210 nan 0.000 0.425 202 F N -0.424 119.506 119.950 -0.034 0.000 2.557 202 F HA 0.075 4.607 4.527 0.008 0.000 0.278 202 F C 2.530 178.324 175.800 -0.011 0.000 1.051 202 F CA 0.139 58.114 58.000 -0.043 0.000 1.357 202 F CB -0.629 38.306 39.000 -0.108 0.000 1.104 202 F HN -0.114 nan 8.300 nan 0.000 0.654 203 Q N 0.247 120.153 119.800 0.176 0.000 2.230 203 Q HA -0.074 4.270 4.340 0.008 0.000 0.202 203 Q C 1.568 177.683 176.000 0.192 0.000 0.963 203 Q CA 1.003 56.902 55.803 0.160 0.000 0.866 203 Q CB 0.114 28.911 28.738 0.097 0.000 0.931 203 Q HN 0.221 nan 8.270 nan 0.000 0.452 204 K N -0.187 120.279 120.400 0.110 0.000 2.325 204 K HA 0.126 4.451 4.320 0.008 0.000 0.203 204 K C 1.304 177.943 176.600 0.065 0.000 1.128 204 K CA 0.300 56.651 56.287 0.106 0.000 0.931 204 K CB 0.021 32.541 32.500 0.033 0.000 1.125 204 K HN 0.063 nan 8.250 nan 0.000 0.487 205 N N 1.086 119.801 118.700 0.025 0.000 2.571 205 N HA -0.031 4.714 4.740 0.008 0.000 0.189 205 N C -0.048 175.486 175.510 0.040 0.000 1.154 205 N CA 0.482 53.538 53.050 0.009 0.000 0.907 205 N CB 0.024 38.486 38.487 -0.043 0.000 0.977 205 N HN 0.012 nan 8.380 nan 0.000 0.449 206 L N -0.140 121.129 121.223 0.077 0.000 2.334 206 L HA 0.493 4.838 4.340 0.008 0.000 0.273 206 L C 0.419 177.326 176.870 0.062 0.000 1.013 206 L CA -0.541 54.356 54.840 0.095 0.000 0.816 206 L CB 1.788 43.941 42.059 0.157 0.000 1.278 206 L HN 0.033 nan 8.230 nan 0.000 0.431 207 S N 1.620 117.348 115.700 0.046 0.000 2.636 207 S HA 0.775 5.250 4.470 0.008 0.000 0.266 207 S C -1.849 172.758 174.600 0.013 0.000 1.147 207 S CA -0.795 57.414 58.200 0.015 0.000 0.815 207 S CB 1.344 64.542 63.200 -0.004 0.000 1.119 207 S HN 0.448 nan 8.310 nan 0.000 0.470 208 L N 1.521 122.741 121.223 -0.006 0.000 2.491 208 L HA 0.593 4.938 4.340 0.008 0.000 0.267 208 L C -1.018 175.844 176.870 -0.013 0.000 0.971 208 L CA 0.310 55.148 54.840 -0.003 0.000 0.857 208 L CB 0.792 42.850 42.059 -0.002 0.000 1.226 208 L HN 0.854 nan 8.230 nan 0.000 0.408 209 D N 4.243 124.638 120.400 -0.008 0.000 2.772 209 D HA -0.245 4.400 4.640 0.008 0.000 0.233 209 D C 0.189 176.478 176.300 -0.019 0.000 1.143 209 D CA 1.084 55.078 54.000 -0.011 0.000 0.700 209 D CB -0.750 40.043 40.800 -0.011 0.000 1.076 209 D HN 0.914 nan 8.370 nan 0.000 0.430 210 N N -1.643 117.045 118.700 -0.020 0.000 2.878 210 N HA -0.193 4.552 4.740 0.008 0.000 0.247 210 N C -0.209 175.268 175.510 -0.054 0.000 1.021 210 N CA 1.000 54.034 53.050 -0.028 0.000 0.873 210 N CB -0.657 37.817 38.487 -0.021 0.000 1.128 210 N HN 0.482 nan 8.380 nan 0.000 0.571 211 K N 1.863 122.223 120.400 -0.067 0.000 2.234 211 K HA 0.234 4.559 4.320 0.008 0.000 0.277 211 K C 0.377 176.894 176.600 -0.138 0.000 1.038 211 K CA -0.176 56.038 56.287 -0.122 0.000 0.888 211 K CB 1.059 33.496 32.500 -0.104 0.000 1.091 211 K HN 0.122 nan 8.250 nan 0.000 0.467 212 Q N 0.981 120.657 119.800 -0.208 0.000 2.395 212 Q HA -0.019 4.326 4.340 0.008 0.000 0.271 212 Q C 1.244 177.135 176.000 -0.182 0.000 1.026 212 Q CA -0.065 55.653 55.803 -0.142 0.000 0.900 212 Q CB 0.846 29.554 28.738 -0.050 0.000 1.266 212 Q HN 0.777 nan 8.270 nan 0.000 0.430 213 A N 2.944 125.756 122.820 -0.013 0.000 1.927 213 A HA -0.289 4.036 4.320 0.008 0.000 0.220 213 A C 1.800 179.389 177.584 0.008 0.000 1.185 213 A CA 2.304 54.357 52.037 0.027 0.000 0.639 213 A CB -1.082 17.985 19.000 0.112 0.000 0.820 213 A HN 0.935 nan 8.150 nan 0.000 0.451 214 Y N -0.687 119.607 120.300 -0.011 0.000 2.315 214 Y HA -0.084 4.471 4.550 0.008 0.000 0.288 214 Y C 1.850 177.715 175.900 -0.058 0.000 1.154 214 Y CA 1.184 59.266 58.100 -0.031 0.000 1.229 214 Y CB -1.033 37.404 38.460 -0.038 0.000 0.980 214 Y HN 0.012 nan 8.280 nan 0.000 0.540 215 V N 1.327 120.777 119.914 -0.772 0.000 2.379 215 V HA -0.256 3.869 4.120 0.008 0.000 0.245 215 V C 2.466 178.465 176.094 -0.160 0.000 1.044 215 V CA 2.026 64.017 62.300 -0.514 0.000 1.036 215 V CB -0.572 30.900 31.823 -0.585 0.000 0.664 215 V HN 0.520 nan 8.190 nan 0.000 0.453 216 I N -0.807 119.687 120.570 -0.127 0.000 2.439 216 I HA -0.250 3.924 4.170 0.008 0.000 0.251 216 I C 2.416 178.528 176.117 -0.008 0.000 1.139 216 I CA 1.603 62.883 61.300 -0.033 0.000 1.438 216 I CB -0.263 37.728 38.000 -0.015 0.000 1.085 216 I HN 0.306 nan 8.210 nan 0.000 0.427 217 M N 0.829 120.424 119.600 -0.010 0.000 2.099 217 M HA -0.171 4.314 4.480 0.008 0.000 0.262 217 M C 2.463 178.747 176.300 -0.027 0.000 1.067 217 M CA 2.053 57.370 55.300 0.028 0.000 1.124 217 M CB -0.129 32.516 32.600 0.075 0.000 1.353 217 M HN 0.256 nan 8.290 nan 0.000 0.410 218 A N -0.310 122.398 122.820 -0.188 0.000 1.892 218 A HA -0.286 4.039 4.320 0.008 0.000 0.218 218 A C 1.935 179.329 177.584 -0.317 0.000 1.188 218 A CA 2.210 53.899 52.037 -0.579 0.000 0.631 218 A CB -0.973 17.446 19.000 -0.969 0.000 0.822 218 A HN 0.620 nan 8.150 nan 0.000 0.447 219 Q N -0.565 119.182 119.800 -0.088 0.000 2.002 219 Q HA -0.178 4.167 4.340 0.008 0.000 0.204 219 Q C 2.106 178.176 176.000 0.116 0.000 0.988 219 Q CA 1.979 57.850 55.803 0.114 0.000 0.843 219 Q CB -0.234 28.595 28.738 0.151 0.000 0.908 219 Q HN 0.622 nan 8.270 nan 0.000 0.420 220 E N -0.206 120.043 120.200 0.082 0.000 2.097 220 E HA -0.233 4.122 4.350 0.008 0.000 0.196 220 E C 1.847 178.518 176.600 0.117 0.000 1.000 220 E CA 1.233 57.683 56.400 0.084 0.000 0.804 220 E CB -0.415 29.322 29.700 0.061 0.000 0.740 220 E HN 0.468 nan 8.360 nan 0.000 0.454 221 A N 1.300 124.207 122.820 0.146 0.000 1.908 221 A HA -0.165 4.160 4.320 0.008 0.000 0.218 221 A C 2.222 179.938 177.584 0.219 0.000 1.181 221 A CA 1.067 53.229 52.037 0.208 0.000 0.627 221 A CB -0.463 18.733 19.000 0.327 0.000 0.818 221 A HN 0.187 nan 8.150 nan 0.000 0.445 222 L N 0.094 121.465 121.223 0.246 0.000 2.072 222 L HA -0.090 4.255 4.340 0.008 0.000 0.205 222 L C 1.688 178.670 176.870 0.186 0.000 1.079 222 L CA 1.601 56.584 54.840 0.237 0.000 0.752 222 L CB -1.429 40.816 42.059 0.310 0.000 0.906 222 L HN 0.386 nan 8.230 nan 0.000 0.436 223 N N -0.326 118.473 118.700 0.165 0.000 2.272 223 N HA -0.229 4.516 4.740 0.008 0.000 0.185 223 N C 1.669 177.264 175.510 0.142 0.000 1.014 223 N CA 1.138 54.269 53.050 0.134 0.000 0.870 223 N CB -0.253 38.292 38.487 0.097 0.000 0.975 223 N HN 0.276 nan 8.380 nan 0.000 0.433 224 M N 0.160 119.849 119.600 0.148 0.000 2.288 224 M HA 0.104 4.589 4.480 0.008 0.000 0.266 224 M C 2.078 178.492 176.300 0.191 0.000 1.072 224 M CA 0.957 56.366 55.300 0.183 0.000 1.132 224 M CB -0.477 32.217 32.600 0.156 0.000 1.386 224 M HN -0.031 nan 8.290 nan 0.000 0.432 225 S N -0.347 115.441 115.700 0.147 0.000 2.356 225 S HA -0.147 4.328 4.470 0.008 0.000 0.223 225 S C 2.028 176.678 174.600 0.083 0.000 1.032 225 S CA 2.016 60.280 58.200 0.107 0.000 1.005 225 S CB -0.545 62.716 63.200 0.102 0.000 0.867 225 S HN 0.777 nan 8.310 nan 0.000 0.449 226 S N -0.225 115.539 115.700 0.106 0.000 2.402 226 S HA -0.126 4.349 4.470 0.008 0.000 0.229 226 S C 1.794 176.446 174.600 0.086 0.000 1.021 226 S CA 1.085 59.332 58.200 0.079 0.000 0.974 226 S CB -0.931 62.326 63.200 0.095 0.000 0.800 226 S HN 0.722 nan 8.310 nan 0.000 0.484 227 Y N 2.144 122.451 120.300 0.012 0.000 2.352 227 Y HA 0.253 4.808 4.550 0.008 0.000 0.292 227 Y C 1.585 177.472 175.900 -0.021 0.000 1.136 227 Y CA 0.837 58.938 58.100 0.002 0.000 1.227 227 Y CB -0.190 38.282 38.460 0.019 0.000 0.991 227 Y HN 0.238 nan 8.280 nan 0.000 0.545 228 L N 0.299 121.444 121.223 -0.130 0.000 2.640 228 L HA 0.087 4.432 4.340 0.008 0.000 0.230 228 L C 0.099 176.846 176.870 -0.204 0.000 1.123 228 L CA 0.095 54.794 54.840 -0.236 0.000 0.900 228 L CB -0.315 41.720 42.059 -0.040 0.000 1.146 228 L HN 0.119 nan 8.230 nan 0.000 0.484 229 N N 0.820 119.411 118.700 -0.182 0.000 2.714 229 N HA -0.209 4.535 4.740 0.008 0.000 0.253 229 N C 0.764 176.072 175.510 -0.336 0.000 1.024 229 N CA 0.370 53.281 53.050 -0.232 0.000 0.726 229 N CB -0.854 37.459 38.487 -0.290 0.000 0.908 229 N HN 0.196 nan 8.380 nan 0.000 0.542 230 L N 0.800 121.908 121.223 -0.191 0.000 2.023 230 L HA -0.047 4.297 4.340 0.008 0.000 0.205 230 L C 2.445 179.215 176.870 -0.167 0.000 1.073 230 L CA 1.793 56.523 54.840 -0.183 0.000 0.745 230 L CB -0.655 41.375 42.059 -0.049 0.000 0.900 230 L HN 0.240 nan 8.230 nan 0.000 0.435 231 E N -0.366 119.789 120.200 -0.075 0.000 2.187 231 E HA -0.279 4.076 4.350 0.008 0.000 0.199 231 E C 1.955 178.506 176.600 -0.082 0.000 1.004 231 E CA 1.347 57.728 56.400 -0.031 0.000 0.813 231 E CB 0.014 29.718 29.700 0.006 0.000 0.736 231 E HN 0.473 nan 8.360 nan 0.000 0.468 232 Q N -0.543 119.168 119.800 -0.149 0.000 2.444 232 Q HA 0.143 4.488 4.340 0.008 0.000 0.206 232 Q C 0.360 176.226 176.000 -0.223 0.000 0.948 232 Q CA 0.393 56.097 55.803 -0.165 0.000 0.946 232 Q CB 0.458 29.091 28.738 -0.175 0.000 1.027 232 Q HN 0.130 nan 8.270 nan 0.000 0.513 233 N N 0.409 118.934 118.700 -0.291 0.000 2.291 233 N HA 0.165 4.910 4.740 0.008 0.000 0.244 233 N C -0.783 174.626 175.510 -0.169 0.000 1.216 233 N CA -0.016 52.844 53.050 -0.316 0.000 0.879 233 N CB 0.446 38.523 38.487 -0.683 0.000 1.167 233 N HN 0.283 nan 8.380 nan 0.000 0.515 234 N N 0.571 119.208 118.700 -0.105 0.000 2.741 234 N HA -0.154 4.591 4.740 0.008 0.000 0.251 234 N C -0.803 174.694 175.510 -0.022 0.000 1.112 234 N CA 0.804 53.830 53.050 -0.040 0.000 0.750 234 N CB -0.140 38.333 38.487 -0.025 0.000 1.119 234 N HN 0.316 nan 8.380 nan 0.000 0.561 235 E N -0.251 119.912 120.200 -0.062 0.000 2.370 235 E HA 0.768 5.123 4.350 0.008 0.000 0.259 235 E C -0.287 176.268 176.600 -0.076 0.000 0.947 235 E CA -0.460 55.870 56.400 -0.117 0.000 0.809 235 E CB 1.533 31.147 29.700 -0.144 0.000 1.300 235 E HN 0.202 nan 8.360 nan 0.000 0.419 236 F N -2.166 117.678 119.950 -0.177 0.000 2.817 236 F HA 0.622 5.154 4.527 0.008 0.000 0.317 236 F C -1.518 174.142 175.800 -0.234 0.000 1.168 236 F CA -1.102 56.760 58.000 -0.229 0.000 0.911 236 F CB 1.075 39.831 39.000 -0.407 0.000 1.337 236 F HN 0.244 nan 8.300 nan 0.000 0.464 237 I N 1.749 122.420 120.570 0.169 0.000 2.448 237 I HA 0.581 4.755 4.170 0.008 0.000 0.281 237 I C 0.135 176.238 176.117 -0.022 0.000 1.027 237 I CA -0.470 60.849 61.300 0.032 0.000 1.111 237 I CB 1.343 39.365 38.000 0.037 0.000 1.236 237 I HN 0.971 nan 8.210 nan 0.000 0.452 238 G N 4.970 113.729 108.800 -0.068 0.000 2.671 238 G HA2 0.719 4.684 3.960 0.008 0.000 0.275 238 G HA3 0.719 4.684 3.960 0.008 0.000 0.275 238 G C -1.089 173.657 174.900 -0.256 0.000 1.368 238 G CA -0.326 44.578 45.100 -0.326 0.000 1.044 238 G HN 0.284 nan 8.290 nan 0.000 0.543 239 F N -1.322 118.839 119.950 0.352 0.000 2.561 239 F HA 0.558 5.090 4.527 0.008 0.000 0.321 239 F C -0.006 175.988 175.800 0.323 0.000 1.065 239 F CA -1.303 56.865 58.000 0.279 0.000 0.934 239 F CB 2.128 41.219 39.000 0.152 0.000 1.215 239 F HN 0.131 nan 8.300 nan 0.000 0.471 240 V N 3.138 123.310 119.914 0.429 0.000 2.350 240 V HA 0.534 4.659 4.120 0.008 0.000 0.276 240 V C -0.558 175.651 176.094 0.192 0.000 1.028 240 V CA -0.609 61.841 62.300 0.251 0.000 0.860 240 V CB 1.246 33.182 31.823 0.189 0.000 0.990 240 V HN 0.563 nan 8.190 nan 0.000 0.453 241 V N 4.300 124.300 119.914 0.143 0.000 2.419 241 V HA 0.516 4.641 4.120 0.008 0.000 0.287 241 V C 0.797 176.908 176.094 0.027 0.000 1.017 241 V CA -0.626 61.726 62.300 0.086 0.000 0.844 241 V CB 1.641 33.536 31.823 0.121 0.000 1.011 241 V HN 0.940 nan 8.190 nan 0.000 0.429 242 G N 3.177 111.969 108.800 -0.013 0.000 2.287 242 G HA2 0.274 4.239 3.960 0.008 0.000 0.235 242 G HA3 0.274 4.239 3.960 0.008 0.000 0.235 242 G C 1.188 176.038 174.900 -0.084 0.000 1.258 242 G CA 0.321 45.394 45.100 -0.045 0.000 0.884 242 G HN 1.169 nan 8.290 nan 0.000 0.518 243 A N 2.563 125.340 122.820 -0.073 0.000 2.084 243 A HA -0.178 4.147 4.320 0.008 0.000 0.221 243 A C 2.215 179.643 177.584 -0.260 0.000 1.161 243 A CA 1.804 53.789 52.037 -0.087 0.000 0.653 243 A CB -0.252 18.729 19.000 -0.032 0.000 0.802 243 A HN 0.786 nan 8.150 nan 0.000 0.457 244 N N -0.251 118.254 118.700 -0.325 0.000 2.416 244 N HA -0.014 4.731 4.740 0.008 0.000 0.177 244 N C 0.281 175.334 175.510 -0.762 0.000 1.036 244 N CA 0.624 53.312 53.050 -0.602 0.000 0.901 244 N CB -0.360 37.953 38.487 -0.290 0.000 0.976 244 N HN 0.196 nan 8.380 nan 0.000 0.444 245 S N 1.943 117.390 115.700 -0.422 0.000 4.120 245 S HA 0.108 4.583 4.470 0.008 0.000 0.215 245 S C 0.368 174.854 174.600 -0.190 0.000 1.347 245 S CA -0.534 57.496 58.200 -0.283 0.000 0.889 245 S CB -0.615 62.463 63.200 -0.203 0.000 1.585 245 S HN 0.202 nan 8.310 nan 0.000 0.447 246 Y N 1.779 122.086 120.300 0.013 0.000 2.070 246 Y HA -0.198 4.357 4.550 0.008 0.000 0.280 246 Y C 2.249 178.180 175.900 0.052 0.000 1.148 246 Y CA 0.963 59.082 58.100 0.031 0.000 1.125 246 Y CB -0.747 37.736 38.460 0.039 0.000 0.975 246 Y HN 0.411 nan 8.280 nan 0.000 0.492 247 D N 0.223 120.747 120.400 0.207 0.000 2.120 247 D HA -0.193 4.452 4.640 0.008 0.000 0.191 247 D C 1.898 178.306 176.300 0.179 0.000 0.994 247 D CA 1.961 56.063 54.000 0.170 0.000 0.838 247 D CB -0.439 40.437 40.800 0.126 0.000 0.976 247 D HN 0.388 nan 8.370 nan 0.000 0.447 248 E N 0.536 120.787 120.200 0.083 0.000 2.114 248 E HA -0.232 4.123 4.350 0.008 0.000 0.199 248 E C 1.894 178.619 176.600 0.208 0.000 1.008 248 E CA 1.127 57.570 56.400 0.071 0.000 0.810 248 E CB -0.304 29.190 29.700 -0.343 0.000 0.739 248 E HN 0.163 nan 8.360 nan 0.000 0.456 249 M N 0.939 120.624 119.600 0.141 0.000 2.144 249 M HA -0.184 4.301 4.480 0.008 0.000 0.260 249 M C 1.673 178.110 176.300 0.229 0.000 1.067 249 M CA 1.635 57.041 55.300 0.176 0.000 1.095 249 M CB -0.341 32.343 32.600 0.140 0.000 1.365 249 M HN 0.046 nan 8.290 nan 0.000 0.406 250 N N -1.091 117.747 118.700 0.231 0.000 2.171 250 N HA -0.186 4.559 4.740 0.008 0.000 0.184 250 N C 1.908 177.573 175.510 0.259 0.000 1.021 250 N CA 1.416 54.590 53.050 0.206 0.000 0.854 250 N CB -0.356 38.236 38.487 0.175 0.000 0.994 250 N HN 0.595 nan 8.380 nan 0.000 0.426 251 Y N 1.897 122.352 120.300 0.258 0.000 2.070 251 Y HA -0.188 4.367 4.550 0.008 0.000 0.280 251 Y C 2.469 178.658 175.900 0.482 0.000 1.148 251 Y CA 1.520 59.868 58.100 0.414 0.000 1.125 251 Y CB -0.552 38.155 38.460 0.412 0.000 0.975 251 Y HN 0.012 nan 8.280 nan 0.000 0.492 252 I N 0.885 121.878 120.570 0.705 0.000 2.163 252 I HA -0.301 3.874 4.170 0.008 0.000 0.243 252 I C 2.373 178.799 176.117 0.515 0.000 1.085 252 I CA 2.044 63.769 61.300 0.707 0.000 1.347 252 I CB -0.745 37.572 38.000 0.529 0.000 1.044 252 I HN 0.324 nan 8.210 nan 0.000 0.408 253 R N 0.802 121.490 120.500 0.313 0.000 2.120 253 R HA -0.131 4.214 4.340 0.008 0.000 0.234 253 R C 2.120 178.446 176.300 0.045 0.000 1.123 253 R CA 2.390 58.603 56.100 0.188 0.000 0.975 253 R CB -1.140 29.238 30.300 0.130 0.000 0.866 253 R HN 0.368 nan 8.270 nan 0.000 0.446 254 T N -0.304 114.194 114.554 -0.094 0.000 2.698 254 T HA -0.078 4.277 4.350 0.008 0.000 0.260 254 T C 0.958 175.292 174.700 -0.610 0.000 1.044 254 T CA 1.618 63.473 62.100 -0.409 0.000 1.149 254 T CB -0.340 68.119 68.868 -0.682 0.000 0.864 254 T HN 0.265 nan 8.240 nan 0.000 0.419 255 Y N -0.185 119.873 120.300 -0.403 0.000 2.529 255 Y HA 0.297 4.852 4.550 0.008 0.000 0.290 255 Y C 0.097 175.430 175.900 -0.945 0.000 1.177 255 Y CA -0.289 57.377 58.100 -0.722 0.000 1.305 255 Y CB -0.204 37.606 38.460 -1.082 0.000 1.047 255 Y HN 0.149 nan 8.280 nan 0.000 0.522 256 F N -0.602 119.388 119.950 0.067 0.000 2.577 256 F HA 0.294 4.826 4.527 0.008 0.000 0.359 256 F C -1.878 173.969 175.800 0.079 0.000 1.535 256 F CA -2.454 55.632 58.000 0.144 0.000 1.093 256 F CB 0.582 39.776 39.000 0.323 0.000 1.613 256 F HN -0.195 nan 8.300 nan 0.000 0.558 257 P HA -0.190 nan 4.420 nan 0.000 0.217 257 P C 0.349 177.640 177.300 -0.014 0.000 1.148 257 P CA 1.704 64.809 63.100 0.009 0.000 0.834 257 P CB 0.327 31.995 31.700 -0.053 0.000 0.783 258 N N -0.984 117.713 118.700 -0.004 0.000 2.235 258 N HA 0.071 4.816 4.740 0.008 0.000 0.209 258 N C 0.376 175.785 175.510 -0.169 0.000 1.122 258 N CA -0.190 52.799 53.050 -0.101 0.000 0.845 258 N CB -0.603 37.841 38.487 -0.072 0.000 1.004 258 N HN 0.354 nan 8.380 nan 0.000 0.499 259 C N -0.308 118.960 119.300 -0.053 0.000 2.604 259 C HA 0.373 4.838 4.460 0.008 0.000 0.396 259 C C 0.337 175.149 174.990 -0.297 0.000 1.282 259 C CA -1.464 57.493 59.018 -0.102 0.000 2.292 259 C CB -0.864 26.944 27.740 0.112 0.000 2.633 259 C HN 0.284 nan 8.230 nan 0.000 0.620 260 Y N 2.091 122.157 120.300 -0.390 0.000 2.365 260 Y HA 0.576 5.131 4.550 0.008 0.000 0.340 260 Y C 0.759 176.641 175.900 -0.030 0.000 1.016 260 Y CA -0.044 57.847 58.100 -0.347 0.000 1.196 260 Y CB 0.423 38.323 38.460 -0.933 0.000 1.167 260 Y HN 0.534 nan 8.280 nan 0.000 0.509 261 I N 5.208 125.895 120.570 0.194 0.000 2.433 261 I HA 0.269 4.444 4.170 0.008 0.000 0.292 261 I C -1.145 175.121 176.117 0.248 0.000 1.001 261 I CA -1.055 60.406 61.300 0.268 0.000 1.119 261 I CB 1.860 39.983 38.000 0.205 0.000 1.289 261 I HN 0.361 nan 8.210 nan 0.000 0.438 262 L N 6.242 127.580 121.223 0.192 0.000 2.316 262 L HA 0.538 4.883 4.340 0.008 0.000 0.280 262 L C -0.605 176.263 176.870 -0.003 0.000 1.006 262 L CA 0.243 55.041 54.840 -0.071 0.000 0.836 262 L CB 1.546 43.255 42.059 -0.585 0.000 1.221 262 L HN 0.530 nan 8.230 nan 0.000 0.418 263 S N 7.337 123.036 115.700 -0.001 0.000 2.552 263 S HA 0.843 5.317 4.470 0.008 0.000 0.314 263 S C -2.857 171.734 174.600 -0.016 0.000 1.099 263 S CA -1.076 57.129 58.200 0.009 0.000 1.070 263 S CB 1.329 64.547 63.200 0.031 0.000 0.998 263 S HN 0.627 nan 8.310 nan 0.000 0.474 264 P HA 0.709 nan 4.420 nan 0.000 0.290 264 P C 0.378 177.667 177.300 -0.019 0.000 1.307 264 P CA -0.247 62.840 63.100 -0.021 0.000 0.948 264 P CB 1.899 33.595 31.700 -0.006 0.000 1.312 265 G N 0.243 109.031 108.800 -0.020 0.000 2.428 265 G HA2 -0.130 3.835 3.960 0.008 0.000 0.199 265 G HA3 -0.130 3.835 3.960 0.008 0.000 0.199 265 G C 0.201 175.096 174.900 -0.008 0.000 1.005 265 G CA 0.119 45.211 45.100 -0.014 0.000 0.671 265 G HN 0.703 nan 8.290 nan 0.000 0.485 266 I N -0.420 120.139 120.570 -0.018 0.000 2.581 266 I HA 0.673 4.848 4.170 0.008 0.000 0.288 266 I C 1.217 177.318 176.117 -0.026 0.000 1.047 266 I CA 0.424 61.726 61.300 0.003 0.000 1.374 266 I CB 1.310 39.316 38.000 0.010 0.000 1.423 266 I HN 1.570 nan 8.210 nan 0.000 0.549 267 G N 3.681 112.504 108.800 0.039 0.000 2.848 267 G HA2 -0.249 3.716 3.960 0.008 0.000 0.246 267 G HA3 -0.249 3.716 3.960 0.008 0.000 0.246 267 G C 0.733 175.672 174.900 0.064 0.000 1.374 267 G CA 0.569 45.705 45.100 0.060 0.000 0.982 267 G HN 1.329 nan 8.290 nan 0.000 0.563 268 A N 0.931 123.777 122.820 0.043 0.000 1.873 268 A HA 0.029 4.354 4.320 0.008 0.000 0.219 268 A C 1.679 179.292 177.584 0.048 0.000 1.269 268 A CA 3.189 55.256 52.037 0.049 0.000 0.671 268 A CB -1.230 17.793 19.000 0.039 0.000 0.842 268 A HN 1.848 nan 8.150 nan 0.000 0.460 269 Q N -1.526 118.297 119.800 0.039 0.000 2.227 269 Q HA 0.403 4.748 4.340 0.008 0.000 0.245 269 Q C 0.317 176.339 176.000 0.037 0.000 0.926 269 Q CA -0.048 55.778 55.803 0.037 0.000 0.895 269 Q CB 0.674 29.432 28.738 0.033 0.000 1.230 269 Q HN 0.656 nan 8.270 nan 0.000 0.450 270 N N 0.421 119.142 118.700 0.036 0.000 2.758 270 N HA -0.275 4.470 4.740 0.008 0.000 0.245 270 N C 0.109 175.655 175.510 0.060 0.000 1.059 270 N CA 0.625 53.699 53.050 0.039 0.000 0.900 270 N CB -0.859 37.643 38.487 0.025 0.000 1.145 270 N HN 1.262 nan 8.380 nan 0.000 0.590 271 G N 0.435 109.273 108.800 0.063 0.000 2.825 271 G HA2 -0.231 3.734 3.960 0.008 0.000 0.686 271 G HA3 -0.231 3.734 3.960 0.008 0.000 0.686 271 G C -0.762 174.201 174.900 0.105 0.000 1.362 271 G CA 0.061 45.209 45.100 0.081 0.000 0.975 271 G HN 0.574 nan 8.290 nan 0.000 0.594 272 D N 0.507 120.982 120.400 0.125 0.000 3.139 272 D HA 0.271 4.916 4.640 0.008 0.000 0.212 272 D C 2.053 178.470 176.300 0.195 0.000 1.084 272 D CA 1.181 55.273 54.000 0.154 0.000 0.777 272 D CB -0.061 40.856 40.800 0.196 0.000 1.156 272 D HN 1.466 nan 8.370 nan 0.000 0.537 273 L N 3.712 125.058 121.223 0.205 0.000 1.944 273 L HA -0.136 4.209 4.340 0.008 0.000 0.218 273 L C 1.721 178.893 176.870 0.503 0.000 1.075 273 L CA 2.404 57.454 54.840 0.350 0.000 0.767 273 L CB -1.429 40.811 42.059 0.302 0.000 0.890 273 L HN 1.120 nan 8.230 nan 0.000 0.434 274 H N -4.496 114.653 119.070 0.131 0.000 5.104 274 H HA -0.040 4.521 4.556 0.008 0.000 0.711 274 H C 0.081 175.444 175.328 0.058 0.000 1.772 274 H CA 0.149 56.243 56.048 0.077 0.000 1.321 274 H CB -2.139 27.646 29.762 0.038 0.000 3.494 274 H HN 0.571 nan 8.280 nan 0.000 0.562 275 K N 0.894 121.261 120.400 -0.055 0.000 3.777 275 K HA -0.160 4.165 4.320 0.008 0.000 0.276 275 K C 1.057 177.539 176.600 -0.197 0.000 0.877 275 K CA 1.336 57.576 56.287 -0.078 0.000 0.724 275 K CB -1.531 30.965 32.500 -0.007 0.000 1.589 275 K HN 0.803 nan 8.250 nan 0.000 0.444 276 T N -1.691 112.640 114.554 -0.371 0.000 2.975 276 T HA 0.222 4.577 4.350 0.008 0.000 0.261 276 T C 1.204 175.821 174.700 -0.137 0.000 0.984 276 T CA 0.035 61.899 62.100 -0.393 0.000 0.911 276 T CB 0.144 68.490 68.868 -0.870 0.000 1.127 276 T HN 0.353 nan 8.240 nan 0.000 0.514 277 L N 0.760 121.964 121.223 -0.032 0.000 2.049 277 L HA 0.087 4.432 4.340 0.008 0.000 0.203 277 L C 2.566 179.474 176.870 0.064 0.000 1.074 277 L CA 1.890 56.793 54.840 0.105 0.000 0.749 277 L CB -0.866 41.258 42.059 0.107 0.000 0.907 277 L HN 0.313 nan 8.230 nan 0.000 0.439 278 T N -0.305 114.268 114.554 0.031 0.000 2.833 278 T HA -0.203 4.152 4.350 0.008 0.000 0.269 278 T C 1.588 176.324 174.700 0.059 0.000 1.054 278 T CA 1.922 64.051 62.100 0.049 0.000 1.135 278 T CB -0.189 68.696 68.868 0.028 0.000 0.869 278 T HN 0.532 nan 8.240 nan 0.000 0.466 279 N N 0.603 119.309 118.700 0.010 0.000 2.109 279 N HA 0.058 4.803 4.740 0.008 0.000 0.188 279 N C 2.135 177.672 175.510 0.045 0.000 1.034 279 N CA 1.901 54.951 53.050 -0.000 0.000 0.846 279 N CB -1.071 37.385 38.487 -0.052 0.000 1.010 279 N HN 0.337 nan 8.380 nan 0.000 0.425 280 G N -2.262 106.564 108.800 0.044 0.000 2.615 280 G HA2 -0.123 3.842 3.960 0.008 0.000 0.213 280 G HA3 -0.123 3.842 3.960 0.008 0.000 0.213 280 G C 0.857 175.821 174.900 0.106 0.000 1.135 280 G CA 1.315 46.463 45.100 0.079 0.000 0.772 280 G HN 0.597 nan 8.290 nan 0.000 0.542 281 Y N -1.495 118.871 120.300 0.110 0.000 2.825 281 Y HA 0.493 5.048 4.550 0.008 0.000 0.259 281 Y C 0.832 176.800 175.900 0.114 0.000 1.113 281 Y CA -0.250 57.918 58.100 0.114 0.000 1.241 281 Y CB -1.049 37.480 38.460 0.115 0.000 1.331 281 Y HN 0.392 nan 8.280 nan 0.000 0.570 282 H N 2.324 121.409 119.070 0.025 0.000 3.045 282 H HA 0.437 4.998 4.556 0.008 0.000 0.372 282 H C 0.534 175.871 175.328 0.015 0.000 1.298 282 H CA 2.168 58.228 56.048 0.020 0.000 1.416 282 H CB 0.784 30.549 29.762 0.005 0.000 1.369 282 H HN 0.530 nan 8.280 nan 0.000 0.604 283 K N -0.556 119.357 120.400 -0.811 0.000 4.085 283 K HA 0.029 4.354 4.320 0.008 0.000 0.515 283 K C -1.059 175.209 176.600 -0.553 0.000 0.970 283 K CA 0.130 56.095 56.287 -0.537 0.000 0.835 283 K CB -0.169 32.168 32.500 -0.270 0.000 1.590 283 K HN 0.663 nan 8.250 nan 0.000 0.659 284 S N 2.043 117.565 115.700 -0.297 0.000 3.517 284 S HA 0.245 4.720 4.470 0.008 0.000 0.284 284 S C 0.356 174.825 174.600 -0.219 0.000 1.260 284 S CA -0.463 57.615 58.200 -0.204 0.000 0.975 284 S CB -1.637 61.434 63.200 -0.214 0.000 1.540 284 S HN 0.423 nan 8.310 nan 0.000 0.506 285 Y N 1.467 121.659 120.300 -0.180 0.000 3.147 285 Y HA -0.044 4.511 4.550 0.008 0.000 0.363 285 Y C 1.003 176.866 175.900 -0.062 0.000 1.228 285 Y CA 0.472 58.519 58.100 -0.089 0.000 1.590 285 Y CB -0.494 37.960 38.460 -0.010 0.000 1.111 285 Y HN 0.974 nan 8.280 nan 0.000 0.604 286 E N -0.605 119.605 120.200 0.018 0.000 3.460 286 E HA -0.193 4.161 4.350 0.008 0.000 0.303 286 E C 0.561 177.170 176.600 0.015 0.000 0.502 286 E CA 0.501 56.906 56.400 0.007 0.000 2.163 286 E CB -1.426 28.221 29.700 -0.089 0.000 1.893 286 E HN 0.594 nan 8.360 nan 0.000 0.631 287 K N 0.436 120.752 120.400 -0.140 0.000 2.365 287 K HA 0.259 4.584 4.320 0.008 0.000 0.197 287 K C 0.688 177.259 176.600 -0.049 0.000 1.042 287 K CA 0.726 56.847 56.287 -0.277 0.000 0.987 287 K CB 0.596 32.803 32.500 -0.488 0.000 0.779 287 K HN 0.180 nan 8.250 nan 0.000 0.484 288 I N 2.573 123.152 120.570 0.015 0.000 2.557 288 I HA 0.199 4.374 4.170 0.008 0.000 0.277 288 I C -1.128 175.042 176.117 0.089 0.000 1.106 288 I CA -0.823 60.516 61.300 0.066 0.000 1.180 288 I CB 0.085 38.124 38.000 0.065 0.000 1.392 288 I HN 0.005 nan 8.210 nan 0.000 0.506 289 L N 6.420 127.700 121.223 0.095 0.000 2.319 289 L HA 0.351 4.696 4.340 0.008 0.000 0.280 289 L C 0.121 177.008 176.870 0.029 0.000 1.099 289 L CA -0.164 54.719 54.840 0.073 0.000 0.828 289 L CB 1.001 43.101 42.059 0.068 0.000 1.150 289 L HN 0.270 nan 8.230 nan 0.000 0.442 290 I N 3.266 123.849 120.570 0.021 0.000 2.307 290 I HA 0.175 4.350 4.170 0.008 0.000 0.289 290 I C -0.057 176.030 176.117 -0.050 0.000 1.021 290 I CA -0.362 60.932 61.300 -0.010 0.000 1.224 290 I CB 1.232 39.231 38.000 -0.003 0.000 1.376 290 I HN 0.576 nan 8.210 nan 0.000 0.470 291 N N 7.233 125.894 118.700 -0.065 0.000 2.472 291 N HA 0.393 5.138 4.740 0.008 0.000 0.277 291 N C -1.026 174.405 175.510 -0.130 0.000 1.081 291 N CA -0.236 52.761 53.050 -0.088 0.000 0.973 291 N CB 0.905 39.354 38.487 -0.063 0.000 1.105 291 N HN 0.331 nan 8.380 nan 0.000 0.470 292 I N 2.954 123.418 120.570 -0.176 0.000 2.439 292 I HA 0.339 4.514 4.170 0.008 0.000 0.285 292 I C 0.987 177.007 176.117 -0.162 0.000 1.021 292 I CA -0.409 60.735 61.300 -0.260 0.000 1.091 292 I CB 0.828 38.536 38.000 -0.487 0.000 1.242 292 I HN 0.749 nan 8.210 nan 0.000 0.439 293 G N 5.803 114.540 108.800 -0.104 0.000 2.601 293 G HA2 0.114 4.079 3.960 0.008 0.000 0.214 293 G HA3 0.114 4.079 3.960 0.008 0.000 0.214 293 G C 1.159 176.045 174.900 -0.023 0.000 2.067 293 G CA -0.079 44.990 45.100 -0.053 0.000 0.774 293 G HN 0.489 nan 8.290 nan 0.000 0.729 294 R N 0.762 121.258 120.500 -0.008 0.000 2.211 294 R HA -0.038 4.307 4.340 0.008 0.000 0.240 294 R C 2.607 178.944 176.300 0.061 0.000 1.144 294 R CA 1.022 57.138 56.100 0.027 0.000 0.992 294 R CB -0.289 30.027 30.300 0.027 0.000 0.869 294 R HN 0.333 nan 8.270 nan 0.000 0.462 295 A N 0.342 123.194 122.820 0.054 0.000 2.121 295 A HA -0.058 4.267 4.320 0.008 0.000 0.218 295 A C 1.876 179.585 177.584 0.208 0.000 1.154 295 A CA 1.031 53.153 52.037 0.143 0.000 0.679 295 A CB -0.108 18.977 19.000 0.143 0.000 0.795 295 A HN 0.231 nan 8.150 nan 0.000 0.458 296 I N -1.502 119.146 120.570 0.130 0.000 3.718 296 I HA -0.063 4.112 4.170 0.008 0.000 0.297 296 I C 2.493 178.680 176.117 0.118 0.000 1.220 296 I CA 1.207 62.593 61.300 0.143 0.000 1.381 296 I CB -0.016 38.044 38.000 0.101 0.000 1.238 296 I HN 0.404 nan 8.210 nan 0.000 0.448 297 T N -1.257 113.360 114.554 0.106 0.000 2.896 297 T HA -0.004 4.351 4.350 0.008 0.000 0.263 297 T C 1.750 176.579 174.700 0.216 0.000 1.050 297 T CA 0.619 62.817 62.100 0.163 0.000 1.140 297 T CB -0.112 68.853 68.868 0.161 0.000 0.877 297 T HN 0.014 nan 8.240 nan 0.000 0.457 298 K N 1.667 122.153 120.400 0.143 0.000 2.432 298 K HA 0.158 4.482 4.320 0.008 0.000 0.196 298 K C 0.952 177.617 176.600 0.109 0.000 1.038 298 K CA -0.075 56.282 56.287 0.117 0.000 0.986 298 K CB -0.453 32.094 32.500 0.078 0.000 0.782 298 K HN 0.439 nan 8.250 nan 0.000 0.485 299 N N 2.610 121.382 118.700 0.121 0.000 2.518 299 N HA 0.001 4.746 4.740 0.008 0.000 0.266 299 N C -1.675 173.874 175.510 0.065 0.000 1.196 299 N CA -1.065 52.043 53.050 0.098 0.000 0.947 299 N CB 1.396 39.962 38.487 0.132 0.000 1.098 299 N HN -0.107 nan 8.380 nan 0.000 0.450 300 P HA -0.086 nan 4.420 nan 0.000 0.225 300 P C -0.625 176.420 177.300 -0.426 0.000 1.148 300 P CA 1.229 64.165 63.100 -0.273 0.000 0.779 300 P CB 0.075 31.498 31.700 -0.462 0.000 0.780 301 Y N -1.244 119.137 120.300 0.135 0.000 2.584 301 Y HA 0.353 4.908 4.550 0.009 0.000 0.358 301 Y C -1.665 174.294 175.900 0.100 0.000 1.028 301 Y CA -2.775 55.397 58.100 0.121 0.000 1.148 301 Y CB 0.602 39.112 38.460 0.085 0.000 1.126 301 Y HN -0.071 nan 8.280 nan 0.000 0.658 302 P HA -0.295 nan 4.420 nan 0.000 0.216 302 P C 1.752 179.119 177.300 0.112 0.000 1.157 302 P CA 1.870 65.036 63.100 0.109 0.000 0.880 302 P CB 0.429 32.112 31.700 -0.029 0.000 0.791 303 Q N -0.167 119.706 119.800 0.121 0.000 2.124 303 Q HA -0.200 4.145 4.340 0.008 0.000 0.202 303 Q C 2.275 178.355 176.000 0.133 0.000 0.977 303 Q CA 2.516 58.415 55.803 0.161 0.000 0.850 303 Q CB -0.453 28.379 28.738 0.157 0.000 0.901 303 Q HN 0.065 nan 8.270 nan 0.000 0.429 304 K N 0.461 120.931 120.400 0.116 0.000 1.984 304 K HA 0.009 4.334 4.320 0.008 0.000 0.209 304 K C 2.136 178.742 176.600 0.010 0.000 1.046 304 K CA 1.431 57.744 56.287 0.045 0.000 0.934 304 K CB -1.566 30.970 32.500 0.060 0.000 0.717 304 K HN 0.483 nan 8.250 nan 0.000 0.438 305 A N 1.171 124.039 122.820 0.080 0.000 1.948 305 A HA 0.103 4.428 4.320 0.008 0.000 0.220 305 A C 2.759 180.403 177.584 0.100 0.000 1.177 305 A CA 2.598 54.679 52.037 0.074 0.000 0.636 305 A CB -0.942 18.155 19.000 0.162 0.000 0.815 305 A HN 0.972 nan 8.150 nan 0.000 0.449 306 A N 0.203 123.080 122.820 0.095 0.000 1.841 306 A HA -0.187 4.138 4.320 0.008 0.000 0.214 306 A C 2.192 179.686 177.584 -0.149 0.000 1.195 306 A CA 1.833 53.924 52.037 0.089 0.000 0.611 306 A CB -0.806 18.297 19.000 0.173 0.000 0.835 306 A HN 0.771 nan 8.150 nan 0.000 0.443 307 Q N -0.838 118.638 119.800 -0.539 0.000 2.364 307 Q HA -0.077 4.268 4.340 0.008 0.000 0.207 307 Q C 1.892 177.731 176.000 -0.268 0.000 0.970 307 Q CA 1.552 56.842 55.803 -0.856 0.000 0.888 307 Q CB -0.444 27.641 28.738 -1.089 0.000 0.951 307 Q HN 0.687 nan 8.270 nan 0.000 0.469 308 M N -0.196 119.286 119.600 -0.197 0.000 2.067 308 M HA -0.180 4.305 4.480 0.008 0.000 0.260 308 M C 1.188 177.380 176.300 -0.181 0.000 1.069 308 M CA 1.633 56.807 55.300 -0.210 0.000 1.117 308 M CB -0.089 32.321 32.600 -0.316 0.000 1.334 308 M HN 0.266 nan 8.290 nan 0.000 0.407 309 Y N -0.683 119.600 120.300 -0.028 0.000 2.224 309 Y HA -0.267 4.288 4.550 0.008 0.000 0.289 309 Y C 2.305 178.212 175.900 0.012 0.000 1.146 309 Y CA 1.938 60.035 58.100 -0.005 0.000 1.182 309 Y CB -1.201 37.264 38.460 0.008 0.000 0.983 309 Y HN 0.411 nan 8.280 nan 0.000 0.524 310 Y N 1.216 121.521 120.300 0.010 0.000 2.128 310 Y HA -0.277 4.278 4.550 0.008 0.000 0.284 310 Y C 1.978 177.854 175.900 -0.040 0.000 1.154 310 Y CA 1.988 60.072 58.100 -0.026 0.000 1.149 310 Y CB -0.458 37.921 38.460 -0.136 0.000 0.976 310 Y HN 0.078 nan 8.280 nan 0.000 0.505 311 D N -0.106 120.263 120.400 -0.052 0.000 2.097 311 D HA -0.189 4.456 4.640 0.008 0.000 0.197 311 D C 2.140 178.358 176.300 -0.136 0.000 0.984 311 D CA 1.618 55.535 54.000 -0.138 0.000 0.826 311 D CB -0.439 40.328 40.800 -0.055 0.000 0.973 311 D HN 0.564 nan 8.370 nan 0.000 0.460 312 Q N 0.351 120.103 119.800 -0.080 0.000 2.045 312 Q HA -0.151 4.194 4.340 0.008 0.000 0.206 312 Q C 2.591 178.548 176.000 -0.072 0.000 0.991 312 Q CA 1.011 56.780 55.803 -0.057 0.000 0.851 312 Q CB -0.229 28.503 28.738 -0.009 0.000 0.911 312 Q HN 0.353 nan 8.270 nan 0.000 0.418 313 I N 1.445 121.978 120.570 -0.062 0.000 2.118 313 I HA -0.341 3.834 4.170 0.008 0.000 0.241 313 I C 2.509 178.512 176.117 -0.190 0.000 1.070 313 I CA 1.046 62.291 61.300 -0.093 0.000 1.327 313 I CB -0.644 37.321 38.000 -0.058 0.000 1.034 313 I HN 0.355 nan 8.210 nan 0.000 0.405 314 N N 1.567 120.090 118.700 -0.294 0.000 2.036 314 N HA -0.286 4.459 4.740 0.008 0.000 0.199 314 N C 1.833 177.203 175.510 -0.233 0.000 1.036 314 N CA 2.532 55.371 53.050 -0.351 0.000 0.870 314 N CB -0.173 38.052 38.487 -0.436 0.000 1.055 314 N HN 0.394 nan 8.380 nan 0.000 0.436 315 A N 1.514 124.230 122.820 -0.174 0.000 1.837 315 A HA -0.150 4.175 4.320 0.008 0.000 0.216 315 A C 2.555 180.061 177.584 -0.131 0.000 1.210 315 A CA 2.068 54.028 52.037 -0.128 0.000 0.632 315 A CB -1.226 17.717 19.000 -0.095 0.000 0.843 315 A HN 0.434 nan 8.150 nan 0.000 0.448 316 I N -0.570 119.930 120.570 -0.116 0.000 2.161 316 I HA -0.316 3.859 4.170 0.008 0.000 0.246 316 I C 1.330 177.352 176.117 -0.159 0.000 1.048 316 I CA 1.203 62.434 61.300 -0.116 0.000 1.314 316 I CB -0.617 37.329 38.000 -0.090 0.000 1.014 316 I HN 0.222 nan 8.210 nan 0.000 0.418 317 L N 1.222 122.334 121.223 -0.185 0.000 2.962 317 L HA -0.015 4.330 4.340 0.008 0.000 0.263 317 L C 0.551 177.298 176.870 -0.205 0.000 1.152 317 L CA 1.429 56.136 54.840 -0.221 0.000 0.954 317 L CB -1.685 40.187 42.059 -0.312 0.000 1.213 317 L HN 0.244 nan 8.230 nan 0.000 0.422 318 K N 0.000 120.291 120.400 -0.182 0.000 2.780 318 K HA 0.000 4.325 4.320 0.008 0.000 0.191 318 K CA 0.000 56.205 56.287 -0.138 0.000 0.838 318 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543