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 2hf2_1_B DATA FIRST_RESID 1 DATA SEQUENCE LSVKVIVTDX DGTFLNDAKT YNQPRFXAQY QELKKRGIKF VVASNNQYYQ DATA SEQUENCE LISFFPELKD EISFVAENGA LVYEHGKQLF HGELTRHESR IVIGELLKDK DATA SEQUENCE QLNFVACGLQ SAYVSENAPE AFVALXAKHY HRLKPVKDYQ EIDDVLFKFS DATA SEQUENCE LNLPDEQIPL VIDKLHVALD GIXKPVTSGF GFIDLIIPGL HKANGISRLL DATA SEQUENCE KRWDLSPQNV VAIGDSGNDA EXLKXARYSF AXGNAAENIK QIARYATDDN DATA SEQUENCE NHEGALNVIQ AVLDNTSPFN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 177.061 176.870 0.318 0.000 1.165 1 L CA 0.000 55.000 54.840 0.267 0.000 0.813 1 L CB 0.000 42.180 42.059 0.202 0.000 0.961 2 S N 1.088 116.902 115.700 0.191 0.000 2.528 2 S HA 0.420 4.890 4.470 0.000 0.000 0.277 2 S C 0.151 174.820 174.600 0.114 0.000 1.297 2 S CA -0.256 58.012 58.200 0.114 0.000 1.052 2 S CB 1.088 64.323 63.200 0.057 0.000 0.917 2 S HN 0.017 nan 8.310 nan 0.000 0.492 3 V N 7.378 127.291 119.914 -0.002 0.000 2.439 3 V HA 0.188 4.308 4.120 0.000 0.000 0.271 3 V C 0.968 177.028 176.094 -0.056 0.000 1.040 3 V CA 0.265 62.530 62.300 -0.058 0.000 1.002 3 V CB 0.826 32.463 31.823 -0.311 0.000 1.000 3 V HN 0.845 nan 8.190 nan 0.000 0.477 4 K N 3.389 123.786 120.400 -0.006 0.000 2.425 4 K HA 0.318 4.639 4.320 0.000 0.000 0.201 4 K C -0.292 176.264 176.600 -0.073 0.000 1.128 4 K CA 0.393 56.653 56.287 -0.046 0.000 1.000 4 K CB 1.521 34.013 32.500 -0.013 0.000 0.961 4 K HN 0.476 nan 8.250 nan 0.000 0.555 5 V N 2.147 122.055 119.914 -0.010 0.000 2.808 5 V HA 0.453 4.573 4.120 0.000 0.000 0.308 5 V C -0.768 175.340 176.094 0.023 0.000 1.099 5 V CA -0.846 61.457 62.300 0.006 0.000 0.920 5 V CB 2.551 34.444 31.823 0.116 0.000 1.014 5 V HN -0.017 nan 8.190 nan 0.000 0.425 6 I N 4.111 124.684 120.570 0.004 0.000 2.389 6 I HA 0.605 4.775 4.170 0.000 0.000 0.288 6 I C -0.803 175.206 176.117 -0.179 0.000 0.999 6 I CA -0.860 60.439 61.300 -0.002 0.000 1.129 6 I CB 2.047 40.115 38.000 0.113 0.000 1.288 6 I HN 0.304 nan 8.210 nan 0.000 0.444 7 V N 4.212 124.040 119.914 -0.144 0.000 2.495 7 V HA 0.548 4.668 4.120 0.000 0.000 0.298 7 V C -0.071 175.899 176.094 -0.207 0.000 1.031 7 V CA -0.479 61.668 62.300 -0.255 0.000 0.871 7 V CB 1.742 33.497 31.823 -0.112 0.000 0.988 7 V HN 0.768 nan 8.190 nan 0.000 0.432 8 T N 2.114 116.462 114.554 -0.344 0.000 2.893 8 T HA 0.427 4.777 4.350 0.000 0.000 0.291 8 T C -0.691 173.920 174.700 -0.149 0.000 1.028 8 T CA -0.394 61.604 62.100 -0.170 0.000 0.995 8 T CB 1.785 70.594 68.868 -0.098 0.000 1.051 8 T HN 0.872 nan 8.240 nan 0.000 0.470 12 G N 1.061 109.873 108.800 0.021 0.000 2.189 12 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 12 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 12 G C 0.710 175.637 174.900 0.045 0.000 0.975 12 G CA 1.582 46.702 45.100 0.033 0.000 0.644 12 G HN 0.560 nan 8.290 nan 0.000 0.537 13 T N -1.335 113.248 114.554 0.049 0.000 3.364 13 T HA 0.338 4.688 4.350 0.000 0.000 0.179 13 T C 1.434 176.186 174.700 0.087 0.000 0.939 13 T CA 0.614 62.761 62.100 0.078 0.000 1.094 13 T CB -0.156 68.766 68.868 0.090 0.000 1.532 13 T HN 0.194 nan 8.240 nan 0.000 0.346 14 F N 1.536 121.441 119.950 -0.075 0.000 2.407 14 F HA 0.401 4.928 4.527 0.000 0.000 0.299 14 F C 0.343 176.048 175.800 -0.158 0.000 1.097 14 F CA 0.582 58.502 58.000 -0.134 0.000 1.422 14 F CB 0.008 38.892 39.000 -0.194 0.000 1.067 14 F HN 0.025 nan 8.300 nan 0.000 0.539 15 L N 1.249 122.455 121.223 -0.028 0.000 2.322 15 L HA 0.234 4.574 4.340 0.000 0.000 0.279 15 L C -0.008 176.835 176.870 -0.044 0.000 1.036 15 L CA -1.104 53.689 54.840 -0.077 0.000 0.807 15 L CB 1.086 43.069 42.059 -0.126 0.000 1.226 15 L HN 0.120 nan 8.230 nan 0.000 0.433 16 N N 0.476 119.154 118.700 -0.036 0.000 2.328 16 N HA 0.013 4.753 4.740 0.000 0.000 0.277 16 N C 0.272 175.779 175.510 -0.005 0.000 1.286 16 N CA -0.383 52.653 53.050 -0.024 0.000 0.949 16 N CB 0.323 38.785 38.487 -0.042 0.000 1.136 16 N HN 0.402 nan 8.380 nan 0.000 0.550 17 D N -1.107 119.292 120.400 -0.002 0.000 2.219 17 D HA -0.014 4.626 4.640 0.000 0.000 0.205 17 D C 1.287 177.594 176.300 0.013 0.000 0.970 17 D CA 1.293 55.298 54.000 0.009 0.000 0.851 17 D CB -0.502 40.303 40.800 0.009 0.000 0.943 17 D HN 0.692 nan 8.370 nan 0.000 0.488 18 A N 0.547 123.371 122.820 0.008 0.000 2.235 18 A HA -0.050 4.270 4.320 0.000 0.000 0.208 18 A C 0.482 178.096 177.584 0.049 0.000 1.172 18 A CA 0.234 52.282 52.037 0.017 0.000 0.786 18 A CB -0.123 18.878 19.000 0.001 0.000 0.804 18 A HN -0.019 nan 8.150 nan 0.000 0.479 19 K N -0.399 120.035 120.400 0.057 0.000 3.161 19 K HA -0.130 4.190 4.320 0.000 0.000 0.270 19 K C 0.021 176.744 176.600 0.204 0.000 1.115 19 K CA 1.260 57.612 56.287 0.109 0.000 0.789 19 K CB -2.753 29.849 32.500 0.169 0.000 1.256 19 K HN 0.588 nan 8.250 nan 0.000 0.492 20 T N -1.057 113.572 114.554 0.124 0.000 2.778 20 T HA 0.786 5.136 4.350 0.000 0.000 0.293 20 T C -1.614 173.159 174.700 0.122 0.000 1.144 20 T CA -0.373 61.823 62.100 0.160 0.000 1.010 20 T CB 1.387 70.286 68.868 0.052 0.000 1.325 20 T HN 0.288 nan 8.240 nan 0.000 0.515 21 Y N -0.207 120.030 120.300 -0.104 0.000 2.670 21 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 21 Y C -0.673 175.146 175.900 -0.134 0.000 1.185 21 Y CA -1.369 56.600 58.100 -0.219 0.000 1.053 21 Y CB 0.745 38.921 38.460 -0.473 0.000 1.298 21 Y HN 0.452 nan 8.280 nan 0.000 0.459 22 N N 2.586 121.243 118.700 -0.072 0.000 2.466 22 N HA -0.003 4.737 4.740 0.000 0.000 0.263 22 N C 0.676 176.161 175.510 -0.043 0.000 1.178 22 N CA 0.424 53.425 53.050 -0.082 0.000 0.983 22 N CB 0.853 39.332 38.487 -0.014 0.000 1.331 22 N HN 0.828 nan 8.380 nan 0.000 0.500 23 Q N 3.708 123.340 119.800 -0.281 0.000 2.050 23 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 23 Q C -0.959 175.089 176.000 0.080 0.000 0.980 23 Q CA 1.552 57.265 55.803 -0.150 0.000 0.840 23 Q CB -0.893 27.671 28.738 -0.291 0.000 0.898 23 Q HN 0.481 nan 8.270 nan 0.000 0.424 24 P HA -0.130 nan 4.420 nan 0.000 0.216 24 P C 1.254 178.586 177.300 0.053 0.000 1.150 24 P CA 1.357 64.474 63.100 0.029 0.000 0.837 24 P CB -0.246 31.452 31.700 -0.003 0.000 0.786 25 R N -1.380 119.162 120.500 0.070 0.000 2.066 25 R HA -0.085 4.255 4.340 0.000 0.000 0.232 25 R C 1.299 177.679 176.300 0.134 0.000 1.131 25 R CA 0.564 56.711 56.100 0.078 0.000 0.955 25 R CB -0.861 29.479 30.300 0.068 0.000 0.851 25 R HN 0.090 nan 8.270 nan 0.000 0.432 29 Q N -1.162 118.557 119.800 -0.135 0.000 2.084 29 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 29 Q C 1.811 177.655 176.000 -0.260 0.000 0.978 29 Q CA 2.020 57.731 55.803 -0.152 0.000 0.844 29 Q CB -0.235 28.464 28.738 -0.065 0.000 0.898 29 Q HN 0.746 nan 8.270 nan 0.000 0.426 30 Y N 1.625 121.597 120.300 -0.546 0.000 2.181 30 Y HA -0.244 4.307 4.550 0.000 0.000 0.288 30 Y C 2.136 177.853 175.900 -0.304 0.000 1.146 30 Y CA 1.666 59.432 58.100 -0.557 0.000 1.164 30 Y CB -0.038 37.913 38.460 -0.847 0.000 0.982 30 Y HN 0.103 nan 8.280 nan 0.000 0.515 31 Q N -0.078 119.546 119.800 -0.295 0.000 2.077 31 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 31 Q C 2.261 178.083 176.000 -0.297 0.000 0.989 31 Q CA 2.129 57.782 55.803 -0.251 0.000 0.853 31 Q CB -0.275 28.389 28.738 -0.123 0.000 0.907 31 Q HN 0.587 nan 8.270 nan 0.000 0.418 32 E N 0.204 120.251 120.200 -0.256 0.000 2.208 32 E HA -0.137 4.213 4.350 0.000 0.000 0.193 32 E C 1.884 178.321 176.600 -0.271 0.000 0.988 32 E CA 0.384 56.653 56.400 -0.218 0.000 0.828 32 E CB 0.104 29.709 29.700 -0.158 0.000 0.763 32 E HN 0.330 nan 8.360 nan 0.000 0.478 33 L N 0.447 121.443 121.223 -0.377 0.000 2.109 33 L HA -0.136 4.204 4.340 0.000 0.000 0.207 33 L C 2.616 179.226 176.870 -0.433 0.000 1.086 33 L CA 1.026 55.640 54.840 -0.377 0.000 0.760 33 L CB -0.266 41.575 42.059 -0.363 0.000 0.910 33 L HN 0.027 nan 8.230 nan 0.000 0.437 34 K N 0.734 120.757 120.400 -0.628 0.000 2.057 34 K HA -0.190 4.130 4.320 0.000 0.000 0.207 34 K C 2.109 178.549 176.600 -0.266 0.000 1.049 34 K CA 1.325 57.326 56.287 -0.477 0.000 0.931 34 K CB 0.083 32.270 32.500 -0.521 0.000 0.714 34 K HN 0.099 nan 8.250 nan 0.000 0.440 35 K N 0.170 120.429 120.400 -0.235 0.000 2.074 35 K HA -0.152 4.168 4.320 0.000 0.000 0.209 35 K C 1.957 178.472 176.600 -0.142 0.000 1.048 35 K CA 1.632 57.825 56.287 -0.157 0.000 0.926 35 K CB -0.056 32.361 32.500 -0.138 0.000 0.713 35 K HN 0.158 nan 8.250 nan 0.000 0.444 36 R N -0.394 120.007 120.500 -0.165 0.000 2.310 36 R HA 0.036 4.376 4.340 0.000 0.000 0.202 36 R C 0.759 176.973 176.300 -0.144 0.000 0.933 36 R CA 0.477 56.492 56.100 -0.142 0.000 1.054 36 R CB 0.364 30.576 30.300 -0.148 0.000 0.985 36 R HN 0.360 nan 8.270 nan 0.000 0.489 37 G N 1.962 110.664 108.800 -0.163 0.000 2.225 37 G HA2 -0.279 3.682 3.960 0.000 0.000 0.267 37 G HA3 -0.279 3.682 3.960 0.000 0.000 0.267 37 G C 0.090 174.874 174.900 -0.193 0.000 1.024 37 G CA 0.042 45.043 45.100 -0.165 0.000 0.784 37 G HN 0.287 nan 8.290 nan 0.000 0.507 38 I N 0.901 121.351 120.570 -0.201 0.000 2.325 38 I HA 0.237 4.407 4.170 0.000 0.000 0.291 38 I C 0.598 176.613 176.117 -0.170 0.000 1.019 38 I CA -0.823 60.367 61.300 -0.183 0.000 1.302 38 I CB 0.932 38.838 38.000 -0.156 0.000 1.401 38 I HN -0.112 nan 8.210 nan 0.000 0.485 39 K N 6.214 126.470 120.400 -0.239 0.000 2.350 39 K HA 0.239 4.559 4.320 0.000 0.000 0.279 39 K C -0.753 175.849 176.600 0.002 0.000 1.027 39 K CA -0.103 56.029 56.287 -0.259 0.000 0.969 39 K CB 0.974 33.027 32.500 -0.746 0.000 0.954 39 K HN 0.379 nan 8.250 nan 0.000 0.474 40 F N 2.304 122.230 119.950 -0.040 0.000 2.458 40 F HA 0.357 4.884 4.527 0.000 0.000 0.336 40 F C -0.873 174.815 175.800 -0.185 0.000 1.114 40 F CA -0.837 57.136 58.000 -0.045 0.000 0.987 40 F CB 1.247 40.301 39.000 0.090 0.000 1.130 40 F HN 0.120 nan 8.300 nan 0.000 0.458 41 V N 6.304 125.687 119.914 -0.886 0.000 2.638 41 V HA 0.449 4.569 4.120 0.000 0.000 0.306 41 V C -0.903 174.627 176.094 -0.940 0.000 1.052 41 V CA -0.964 60.920 62.300 -0.692 0.000 0.885 41 V CB 1.677 33.334 31.823 -0.275 0.000 0.999 41 V HN 0.567 nan 8.190 nan 0.000 0.424 42 V N 3.716 123.164 119.914 -0.776 0.000 2.350 42 V HA 0.769 4.889 4.120 0.000 0.000 0.276 42 V C 0.384 176.358 176.094 -0.201 0.000 1.028 42 V CA -0.263 61.727 62.300 -0.517 0.000 0.860 42 V CB 1.446 33.019 31.823 -0.416 0.000 0.990 42 V HN 1.021 nan 8.190 nan 0.000 0.453 43 A N 4.170 126.903 122.820 -0.145 0.000 2.311 43 A HA 0.865 5.185 4.320 0.000 0.000 0.306 43 A C -0.263 177.327 177.584 0.009 0.000 1.189 43 A CA -0.379 51.636 52.037 -0.036 0.000 0.791 43 A CB 1.547 20.519 19.000 -0.047 0.000 1.172 43 A HN 0.785 nan 8.150 nan 0.000 0.481 44 S N 1.112 116.847 115.700 0.059 0.000 2.570 44 S HA 0.345 4.815 4.470 0.000 0.000 0.270 44 S C 0.569 175.226 174.600 0.095 0.000 1.149 44 S CA -0.407 57.834 58.200 0.069 0.000 0.837 44 S CB 1.452 64.693 63.200 0.068 0.000 1.124 44 S HN 0.752 nan 8.310 nan 0.000 0.465 45 N N 2.286 121.041 118.700 0.091 0.000 2.381 45 N HA 0.003 4.743 4.740 0.000 0.000 0.182 45 N C 0.190 175.772 175.510 0.119 0.000 1.025 45 N CA 0.961 54.075 53.050 0.107 0.000 0.888 45 N CB -0.424 38.120 38.487 0.095 0.000 0.965 45 N HN 0.531 nan 8.380 nan 0.000 0.438 46 N N 1.086 119.851 118.700 0.107 0.000 2.381 46 N HA -0.030 4.710 4.740 0.000 0.000 0.241 46 N C -0.295 175.297 175.510 0.137 0.000 1.279 46 N CA 0.192 53.306 53.050 0.107 0.000 0.896 46 N CB 0.173 38.718 38.487 0.097 0.000 1.118 46 N HN 0.330 nan 8.380 nan 0.000 0.438 47 Q N 0.151 120.029 119.800 0.131 0.000 2.392 47 Q HA -0.044 4.296 4.340 0.000 0.000 0.262 47 Q C 0.529 176.609 176.000 0.134 0.000 1.003 47 Q CA -0.131 55.782 55.803 0.182 0.000 0.888 47 Q CB 0.375 29.216 28.738 0.173 0.000 1.260 47 Q HN 0.597 nan 8.270 nan 0.000 0.435 48 Y N 1.988 122.304 120.300 0.027 0.000 2.165 48 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 48 Y C 1.165 176.858 175.900 -0.345 0.000 1.155 48 Y CA 1.801 59.783 58.100 -0.196 0.000 1.164 48 Y CB -0.044 38.262 38.460 -0.255 0.000 0.978 48 Y HN 0.692 nan 8.280 nan 0.000 0.513 49 Y N 1.065 121.143 120.300 -0.371 0.000 2.293 49 Y HA -0.230 4.320 4.550 0.000 0.000 0.291 49 Y C 2.661 178.376 175.900 -0.310 0.000 1.137 49 Y CA 1.801 59.629 58.100 -0.453 0.000 1.202 49 Y CB -0.441 37.819 38.460 -0.335 0.000 0.990 49 Y HN 0.429 nan 8.280 nan 0.000 0.537 50 Q N -0.497 119.274 119.800 -0.049 0.000 2.311 50 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 50 Q C 1.752 177.790 176.000 0.064 0.000 0.954 50 Q CA 1.136 56.932 55.803 -0.010 0.000 0.885 50 Q CB -0.436 28.322 28.738 0.033 0.000 0.963 50 Q HN 0.480 nan 8.270 nan 0.000 0.471 51 L N 1.206 122.409 121.223 -0.034 0.000 2.023 51 L HA -0.089 4.252 4.340 0.000 0.000 0.205 51 L C 2.665 179.560 176.870 0.042 0.000 1.073 51 L CA 1.210 56.094 54.840 0.074 0.000 0.745 51 L CB -0.507 41.541 42.059 -0.019 0.000 0.900 51 L HN 0.338 nan 8.230 nan 0.000 0.435 52 I N -2.525 117.743 120.570 -0.502 0.000 2.830 52 I HA -0.143 4.027 4.170 0.000 0.000 0.263 52 I C 2.587 178.603 176.117 -0.170 0.000 1.230 52 I CA 1.222 62.237 61.300 -0.474 0.000 1.480 52 I CB -0.426 36.954 38.000 -1.033 0.000 1.095 52 I HN 0.194 nan 8.210 nan 0.000 0.455 53 S N 1.230 116.811 115.700 -0.198 0.000 2.419 53 S HA -0.084 4.386 4.470 0.000 0.000 0.233 53 S C 1.662 176.096 174.600 -0.277 0.000 1.016 53 S CA 0.815 58.879 58.200 -0.226 0.000 0.974 53 S CB -1.064 61.962 63.200 -0.289 0.000 0.786 53 S HN 0.543 nan 8.310 nan 0.000 0.492 54 F N 0.728 120.604 119.950 -0.123 0.000 2.558 54 F HA 0.333 4.860 4.527 0.000 0.000 0.298 54 F C 0.487 176.017 175.800 -0.450 0.000 1.119 54 F CA 0.134 57.965 58.000 -0.280 0.000 1.451 54 F CB -0.130 38.602 39.000 -0.446 0.000 1.091 54 F HN 0.170 nan 8.300 nan 0.000 0.563 55 F N 0.306 120.422 119.950 0.277 0.000 2.597 55 F HA 0.319 4.846 4.527 0.000 0.000 0.336 55 F C -1.669 174.212 175.800 0.135 0.000 1.432 55 F CA -2.029 56.126 58.000 0.258 0.000 1.120 55 F CB -0.056 39.128 39.000 0.306 0.000 1.253 55 F HN -0.216 nan 8.300 nan 0.000 0.546 56 P HA -0.168 nan 4.420 nan 0.000 0.220 56 P C 0.854 178.222 177.300 0.113 0.000 1.148 56 P CA 1.530 64.686 63.100 0.092 0.000 0.803 56 P CB 0.459 32.180 31.700 0.035 0.000 0.782 57 E N -1.101 119.189 120.200 0.150 0.000 2.474 57 E HA 0.187 4.537 4.350 0.000 0.000 0.195 57 E C 1.608 178.289 176.600 0.134 0.000 1.039 57 E CA 0.129 56.604 56.400 0.126 0.000 0.881 57 E CB 0.143 29.910 29.700 0.112 0.000 0.970 57 E HN 0.376 nan 8.360 nan 0.000 0.486 58 L N 0.173 121.507 121.223 0.186 0.000 3.217 58 L HA 0.147 4.487 4.340 0.000 0.000 0.288 58 L C 1.786 178.739 176.870 0.139 0.000 1.202 58 L CA 0.016 54.920 54.840 0.106 0.000 1.027 58 L CB 0.402 42.477 42.059 0.025 0.000 1.427 58 L HN -0.013 nan 8.230 nan 0.000 0.600 59 K N -0.816 119.723 120.400 0.232 0.000 2.280 59 K HA -0.123 4.197 4.320 0.000 0.000 0.202 59 K C 0.420 177.191 176.600 0.285 0.000 1.047 59 K CA 1.413 57.882 56.287 0.304 0.000 0.942 59 K CB -0.004 32.560 32.500 0.106 0.000 0.739 59 K HN 0.152 nan 8.250 nan 0.000 0.457 60 D N 0.263 120.783 120.400 0.200 0.000 2.369 60 D HA -0.017 4.623 4.640 0.000 0.000 0.211 60 D C 1.313 177.763 176.300 0.251 0.000 1.077 60 D CA 0.493 54.627 54.000 0.223 0.000 0.842 60 D CB 0.734 41.643 40.800 0.181 0.000 0.947 60 D HN 0.393 nan 8.370 nan 0.000 0.509 61 E N 0.663 120.955 120.200 0.153 0.000 2.152 61 E HA 0.077 4.427 4.350 0.000 0.000 0.195 61 E C 1.153 177.694 176.600 -0.098 0.000 0.934 61 E CA 0.105 56.563 56.400 0.096 0.000 0.869 61 E CB 0.247 29.992 29.700 0.074 0.000 0.842 61 E HN 0.269 nan 8.360 nan 0.000 0.472 62 I N -0.932 119.529 120.570 -0.182 0.000 3.432 62 I HA 0.445 4.615 4.170 0.000 0.000 0.291 62 I C -0.088 175.827 176.117 -0.335 0.000 1.127 62 I CA -0.890 60.227 61.300 -0.305 0.000 0.962 62 I CB 1.257 38.983 38.000 -0.457 0.000 1.550 62 I HN -0.136 nan 8.210 nan 0.000 0.736 63 S N 0.588 116.020 115.700 -0.447 0.000 2.566 63 S HA 0.712 5.182 4.470 0.000 0.000 0.298 63 S C -0.999 173.240 174.600 -0.603 0.000 1.083 63 S CA -0.342 57.696 58.200 -0.269 0.000 0.978 63 S CB 1.461 64.692 63.200 0.051 0.000 1.073 63 S HN 0.432 nan 8.310 nan 0.000 0.491 64 F N 0.782 120.768 119.950 0.059 0.000 2.518 64 F HA 0.482 5.009 4.527 0.000 0.000 0.323 64 F C -0.439 175.406 175.800 0.074 0.000 1.129 64 F CA -0.879 57.157 58.000 0.059 0.000 0.920 64 F CB 1.621 40.724 39.000 0.171 0.000 1.160 64 F HN 0.173 nan 8.300 nan 0.000 0.440 65 V N 3.691 123.710 119.914 0.176 0.000 2.294 65 V HA 0.717 4.837 4.120 0.000 0.000 0.272 65 V C 0.094 176.291 176.094 0.172 0.000 1.027 65 V CA -0.540 61.839 62.300 0.132 0.000 0.823 65 V CB 0.630 32.474 31.823 0.035 0.000 1.030 65 V HN 0.870 nan 8.190 nan 0.000 0.457 66 A N 3.286 126.232 122.820 0.209 0.000 2.299 66 A HA 0.785 5.105 4.320 0.000 0.000 0.332 66 A C 0.597 178.270 177.584 0.149 0.000 1.131 66 A CA -0.436 51.721 52.037 0.201 0.000 0.844 66 A CB 0.486 19.645 19.000 0.266 0.000 1.251 66 A HN 0.789 nan 8.150 nan 0.000 0.486 67 E N 0.868 121.168 120.200 0.167 0.000 2.269 67 E HA -0.208 4.142 4.350 0.000 0.000 0.223 67 E C -0.416 176.278 176.600 0.157 0.000 1.244 67 E CA 0.899 57.414 56.400 0.191 0.000 0.713 67 E CB -1.602 28.238 29.700 0.233 0.000 1.178 67 E HN 0.744 nan 8.360 nan 0.000 0.370 68 N N -0.917 117.862 118.700 0.131 0.000 2.716 68 N HA -0.272 4.468 4.740 0.000 0.000 0.250 68 N C 0.922 176.487 175.510 0.092 0.000 1.033 68 N CA 2.408 55.524 53.050 0.110 0.000 0.727 68 N CB -1.394 37.160 38.487 0.112 0.000 0.950 68 N HN 0.850 nan 8.380 nan 0.000 0.541 69 G N -2.290 106.567 108.800 0.095 0.000 2.175 69 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 69 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 69 G C 0.971 175.969 174.900 0.164 0.000 0.982 69 G CA 0.768 45.922 45.100 0.090 0.000 0.641 69 G HN 0.999 nan 8.290 nan 0.000 0.527 70 A N -0.578 122.317 122.820 0.124 0.000 2.119 70 A HA 0.635 4.955 4.320 0.000 0.000 0.216 70 A C 0.983 178.505 177.584 -0.104 0.000 1.152 70 A CA 1.209 53.288 52.037 0.070 0.000 0.708 70 A CB 0.045 19.089 19.000 0.073 0.000 0.805 70 A HN 0.843 nan 8.150 nan 0.000 0.460 71 L N 0.105 121.302 121.223 -0.043 0.000 2.438 71 L HA 0.525 4.865 4.340 0.000 0.000 0.270 71 L C -1.528 175.394 176.870 0.086 0.000 0.972 71 L CA -0.702 54.094 54.840 -0.074 0.000 0.831 71 L CB 2.509 44.489 42.059 -0.133 0.000 1.273 71 L HN -0.118 nan 8.230 nan 0.000 0.405 72 V N 2.721 122.655 119.914 0.034 0.000 2.577 72 V HA 0.492 4.612 4.120 0.000 0.000 0.303 72 V C -1.288 174.747 176.094 -0.099 0.000 1.042 72 V CA -0.659 61.681 62.300 0.066 0.000 0.872 72 V CB 2.029 33.891 31.823 0.065 0.000 0.998 72 V HN 0.429 nan 8.190 nan 0.000 0.423 73 Y N 2.028 122.340 120.300 0.020 0.000 2.446 73 Y HA 0.671 5.221 4.550 0.000 0.000 0.345 73 Y C 0.162 176.121 175.900 0.099 0.000 0.984 73 Y CA -0.622 57.504 58.100 0.043 0.000 1.058 73 Y CB 2.122 40.627 38.460 0.075 0.000 1.220 73 Y HN 0.563 nan 8.280 nan 0.000 0.455 74 E N 2.654 122.989 120.200 0.225 0.000 2.274 74 E HA 0.201 4.551 4.350 0.000 0.000 0.269 74 E C -1.045 175.725 176.600 0.283 0.000 0.891 74 E CA -0.447 56.072 56.400 0.199 0.000 0.784 74 E CB 0.711 30.481 29.700 0.117 0.000 1.225 74 E HN 0.848 nan 8.360 nan 0.000 0.412 75 H N 2.375 121.588 119.070 0.238 0.000 2.770 75 H HA -0.213 4.343 4.556 0.000 0.000 0.309 75 H C 0.860 176.311 175.328 0.204 0.000 1.206 75 H CA 1.540 57.706 56.048 0.197 0.000 1.147 75 H CB -1.283 28.578 29.762 0.165 0.000 1.422 75 H HN 0.972 nan 8.280 nan 0.000 0.420 76 G N -0.196 108.821 108.800 0.362 0.000 2.175 76 G HA2 -0.344 3.616 3.960 0.000 0.000 0.265 76 G HA3 -0.344 3.616 3.960 0.000 0.000 0.265 76 G C 0.229 175.347 174.900 0.364 0.000 0.979 76 G CA 1.025 46.331 45.100 0.343 0.000 0.663 76 G HN 0.547 nan 8.290 nan 0.000 0.533 77 K N -0.094 120.503 120.400 0.329 0.000 2.270 77 K HA 0.504 4.824 4.320 0.000 0.000 0.255 77 K C 0.087 176.655 176.600 -0.054 0.000 0.936 77 K CA -0.738 55.654 56.287 0.174 0.000 0.809 77 K CB 1.850 34.418 32.500 0.113 0.000 1.131 77 K HN 0.193 nan 8.250 nan 0.000 0.427 78 Q N 2.542 122.112 119.800 -0.384 0.000 2.271 78 Q HA 0.003 4.343 4.340 0.000 0.000 0.273 78 Q C 0.197 175.988 176.000 -0.348 0.000 1.051 78 Q CA -0.044 55.259 55.803 -0.833 0.000 0.901 78 Q CB 0.597 28.875 28.738 -0.767 0.000 1.174 78 Q HN 0.571 nan 8.270 nan 0.000 0.385 79 L N 6.075 127.129 121.223 -0.282 0.000 2.316 79 L HA 0.399 4.739 4.340 0.000 0.000 0.207 79 L C -0.666 176.199 176.870 -0.008 0.000 1.070 79 L CA 0.912 55.690 54.840 -0.104 0.000 0.820 79 L CB 0.485 42.491 42.059 -0.088 0.000 0.992 79 L HN 0.620 nan 8.230 nan 0.000 0.466 80 F N 1.242 121.067 119.950 -0.208 0.000 2.601 80 F HA 0.530 5.057 4.527 0.000 0.000 0.309 80 F C -1.142 174.574 175.800 -0.141 0.000 1.089 80 F CA -0.754 57.140 58.000 -0.177 0.000 0.940 80 F CB 1.164 40.062 39.000 -0.170 0.000 1.273 80 F HN 0.243 nan 8.300 nan 0.000 0.450 81 H N 2.333 120.680 119.070 -1.205 0.000 2.974 81 H HA 0.598 5.154 4.556 0.000 0.000 0.366 81 H C -0.778 173.826 175.328 -1.206 0.000 1.155 81 H CA -0.964 54.478 56.048 -1.008 0.000 1.186 81 H CB 1.229 30.663 29.762 -0.547 0.000 1.799 81 H HN 0.938 nan 8.280 nan 0.000 0.541 82 G N 0.964 109.373 108.800 -0.652 0.000 2.507 82 G HA2 0.475 4.435 3.960 0.000 0.000 0.271 82 G HA3 0.475 4.435 3.960 0.000 0.000 0.271 82 G C -0.647 174.252 174.900 -0.001 0.000 1.189 82 G CA -0.479 44.457 45.100 -0.273 0.000 0.859 82 G HN 0.903 nan 8.290 nan 0.000 0.542 83 E N -0.209 120.017 120.200 0.044 0.000 2.390 83 E HA 0.443 4.793 4.350 0.000 0.000 0.280 83 E C -1.471 175.194 176.600 0.108 0.000 0.992 83 E CA -0.948 55.537 56.400 0.142 0.000 0.790 83 E CB 1.163 30.969 29.700 0.176 0.000 1.248 83 E HN 0.341 nan 8.360 nan 0.000 0.447 84 L N 1.661 122.958 121.223 0.123 0.000 2.360 84 L HA 0.449 4.789 4.340 0.000 0.000 0.271 84 L C 0.806 177.730 176.870 0.089 0.000 1.057 84 L CA -0.807 54.094 54.840 0.102 0.000 0.803 84 L CB 1.623 43.755 42.059 0.121 0.000 1.207 84 L HN 0.820 nan 8.230 nan 0.000 0.445 85 T N -1.712 112.890 114.554 0.079 0.000 2.766 85 T HA 0.112 4.462 4.350 0.000 0.000 0.295 85 T C 1.013 175.769 174.700 0.093 0.000 1.024 85 T CA -0.466 61.685 62.100 0.085 0.000 1.018 85 T CB 1.000 69.925 68.868 0.096 0.000 1.002 85 T HN 0.521 nan 8.240 nan 0.000 0.532 86 R N -0.663 119.894 120.500 0.095 0.000 2.127 86 R HA -0.110 4.230 4.340 0.000 0.000 0.238 86 R C 2.312 178.694 176.300 0.135 0.000 1.134 86 R CA 1.738 57.896 56.100 0.097 0.000 0.975 86 R CB -0.943 29.404 30.300 0.079 0.000 0.865 86 R HN 0.926 nan 8.270 nan 0.000 0.447 87 H N -0.328 118.758 119.070 0.025 0.000 2.333 87 H HA -0.035 4.521 4.556 0.000 0.000 0.302 87 H C 1.335 176.670 175.328 0.012 0.000 1.075 87 H CA 1.554 57.612 56.048 0.015 0.000 1.348 87 H CB 0.341 30.108 29.762 0.009 0.000 1.393 87 H HN 0.304 nan 8.280 nan 0.000 0.509 88 E N 0.128 120.293 120.200 -0.059 0.000 2.110 88 E HA -0.116 4.234 4.350 0.000 0.000 0.193 88 E C 2.449 178.997 176.600 -0.086 0.000 0.988 88 E CA 1.071 57.390 56.400 -0.136 0.000 0.804 88 E CB 0.091 29.770 29.700 -0.035 0.000 0.745 88 E HN 0.275 nan 8.360 nan 0.000 0.458 89 S N 0.292 116.001 115.700 0.015 0.000 2.382 89 S HA -0.160 4.310 4.470 0.000 0.000 0.228 89 S C 1.841 176.439 174.600 -0.003 0.000 1.027 89 S CA 0.869 59.115 58.200 0.077 0.000 0.991 89 S CB -0.105 63.179 63.200 0.141 0.000 0.823 89 S HN 0.197 nan 8.310 nan 0.000 0.469 90 R N 0.737 121.230 120.500 -0.011 0.000 2.070 90 R HA -0.030 4.311 4.340 0.000 0.000 0.233 90 R C 2.188 178.426 176.300 -0.102 0.000 1.137 90 R CA 1.498 57.588 56.100 -0.017 0.000 0.945 90 R CB -0.410 29.917 30.300 0.045 0.000 0.845 90 R HN 0.376 nan 8.270 nan 0.000 0.430 91 I N 0.174 120.631 120.570 -0.189 0.000 2.163 91 I HA -0.299 3.871 4.170 0.000 0.000 0.243 91 I C 2.306 178.279 176.117 -0.241 0.000 1.085 91 I CA 1.234 62.399 61.300 -0.225 0.000 1.347 91 I CB -0.275 37.539 38.000 -0.310 0.000 1.044 91 I HN 0.085 nan 8.210 nan 0.000 0.408 92 V N 1.097 120.834 119.914 -0.294 0.000 2.295 92 V HA -0.282 3.838 4.120 0.000 0.000 0.246 92 V C 2.306 178.064 176.094 -0.561 0.000 1.049 92 V CA 1.977 63.998 62.300 -0.464 0.000 1.024 92 V CB -0.359 31.072 31.823 -0.653 0.000 0.648 92 V HN 0.315 nan 8.190 nan 0.000 0.447 93 I N 0.543 120.825 120.570 -0.479 0.000 2.286 93 I HA -0.159 4.011 4.170 0.000 0.000 0.248 93 I C 2.551 178.521 176.117 -0.246 0.000 1.115 93 I CA 1.523 62.567 61.300 -0.427 0.000 1.392 93 I CB -0.849 37.018 38.000 -0.221 0.000 1.065 93 I HN 0.396 nan 8.210 nan 0.000 0.418 94 G N 0.366 109.062 108.800 -0.173 0.000 2.476 94 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 94 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 94 G C 1.570 176.387 174.900 -0.138 0.000 1.164 94 G CA 0.667 45.700 45.100 -0.112 0.000 0.768 94 G HN 0.292 nan 8.290 nan 0.000 0.560 95 E N 0.314 120.395 120.200 -0.198 0.000 2.106 95 E HA -0.010 4.340 4.350 0.000 0.000 0.192 95 E C 2.699 179.170 176.600 -0.215 0.000 0.984 95 E CA 0.414 56.698 56.400 -0.193 0.000 0.806 95 E CB -0.222 29.348 29.700 -0.216 0.000 0.750 95 E HN 0.465 nan 8.360 nan 0.000 0.458 96 L N 0.183 121.212 121.223 -0.324 0.000 2.217 96 L HA -0.135 4.205 4.340 0.000 0.000 0.211 96 L C 2.074 178.870 176.870 -0.124 0.000 1.107 96 L CA 0.223 54.855 54.840 -0.347 0.000 0.783 96 L CB -0.265 41.297 42.059 -0.828 0.000 0.919 96 L HN 0.113 nan 8.230 nan 0.000 0.442 97 L N 0.032 121.216 121.223 -0.065 0.000 2.456 97 L HA -0.147 4.194 4.340 0.000 0.000 0.224 97 L C 2.263 179.129 176.870 -0.007 0.000 1.148 97 L CA 1.511 56.364 54.840 0.022 0.000 0.825 97 L CB -0.839 41.242 42.059 0.037 0.000 0.937 97 L HN 0.218 nan 8.230 nan 0.000 0.450 98 K N -0.844 119.531 120.400 -0.042 0.000 2.186 98 K HA 0.009 4.329 4.320 0.000 0.000 0.202 98 K C 0.002 176.578 176.600 -0.040 0.000 1.052 98 K CA 0.272 56.535 56.287 -0.041 0.000 0.965 98 K CB 0.101 32.570 32.500 -0.053 0.000 0.746 98 K HN 0.247 nan 8.250 nan 0.000 0.457 99 D N 2.112 122.483 120.400 -0.049 0.000 2.336 99 D HA 0.035 4.675 4.640 0.000 0.000 0.249 99 D C 0.565 176.841 176.300 -0.040 0.000 1.213 99 D CA 0.128 54.098 54.000 -0.050 0.000 0.870 99 D CB 1.267 42.027 40.800 -0.066 0.000 1.076 99 D HN -0.097 nan 8.370 nan 0.000 0.483 100 K N 1.597 121.973 120.400 -0.040 0.000 2.444 100 K HA -0.012 4.308 4.320 0.000 0.000 0.193 100 K C 0.634 177.202 176.600 -0.053 0.000 1.024 100 K CA 0.327 56.591 56.287 -0.037 0.000 1.077 100 K CB 0.513 32.996 32.500 -0.029 0.000 0.833 100 K HN 0.310 nan 8.250 nan 0.000 0.517 101 Q N 0.171 119.931 119.800 -0.068 0.000 2.179 101 Q HA 0.258 4.598 4.340 0.000 0.000 0.213 101 Q C -0.279 175.644 176.000 -0.128 0.000 0.833 101 Q CA -0.050 55.699 55.803 -0.091 0.000 0.990 101 Q CB 0.878 29.566 28.738 -0.082 0.000 1.132 101 Q HN 0.104 nan 8.270 nan 0.000 0.493 102 L N 0.991 122.148 121.223 -0.111 0.000 2.296 102 L HA 0.508 4.848 4.340 0.000 0.000 0.286 102 L C -1.095 175.694 176.870 -0.135 0.000 1.023 102 L CA -0.539 54.228 54.840 -0.122 0.000 0.812 102 L CB 0.925 42.943 42.059 -0.067 0.000 1.223 102 L HN 0.063 nan 8.230 nan 0.000 0.421 103 N N 4.821 123.333 118.700 -0.313 0.000 2.370 103 N HA 0.580 5.320 4.740 0.000 0.000 0.303 103 N C -1.215 174.161 175.510 -0.224 0.000 1.103 103 N CA -0.164 52.549 53.050 -0.562 0.000 0.848 103 N CB 2.058 39.601 38.487 -1.572 0.000 1.235 103 N HN 0.496 nan 8.380 nan 0.000 0.496 104 F N -1.386 118.534 119.950 -0.050 0.000 2.626 104 F HA 0.766 5.293 4.527 -0.000 0.000 0.311 104 F C -0.817 175.223 175.800 0.400 0.000 1.088 104 F CA -1.246 56.898 58.000 0.240 0.000 0.949 104 F CB 0.794 39.889 39.000 0.159 0.000 1.322 104 F HN 0.151 nan 8.300 nan 0.000 0.461 105 V N 0.163 120.384 119.914 0.513 0.000 2.604 105 V HA 0.950 5.070 4.120 0.000 0.000 0.305 105 V C -0.368 175.836 176.094 0.184 0.000 1.043 105 V CA -0.877 61.546 62.300 0.205 0.000 0.888 105 V CB 0.739 32.499 31.823 -0.105 0.000 0.995 105 V HN 1.350 nan 8.190 nan 0.000 0.429 106 A N 3.193 126.049 122.820 0.060 0.000 2.292 106 A HA 0.707 5.027 4.320 0.000 0.000 0.319 106 A C -0.105 177.293 177.584 -0.311 0.000 1.206 106 A CA -0.382 51.457 52.037 -0.330 0.000 0.835 106 A CB 0.665 19.513 19.000 -0.254 0.000 1.164 106 A HN 1.101 nan 8.150 nan 0.000 0.505 107 C N 2.738 121.721 119.300 -0.528 0.000 2.255 107 C HA 0.739 5.199 4.460 0.000 0.000 0.326 107 C C 1.151 175.889 174.990 -0.419 0.000 1.258 107 C CA -0.343 58.380 59.018 -0.491 0.000 1.676 107 C CB 0.059 27.397 27.740 -0.671 0.000 2.314 107 C HN 1.032 nan 8.230 nan 0.000 0.509 108 G N 1.761 110.562 108.800 0.002 0.000 2.820 108 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 108 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 108 G C 0.556 175.677 174.900 0.369 0.000 1.323 108 G CA -0.686 44.567 45.100 0.254 0.000 1.055 108 G HN 0.680 nan 8.290 nan 0.000 0.520 109 L N -1.102 120.295 121.223 0.289 0.000 2.156 109 L HA -0.018 4.322 4.340 0.000 0.000 0.208 109 L C 2.731 179.715 176.870 0.189 0.000 1.095 109 L CA 1.128 56.077 54.840 0.182 0.000 0.770 109 L CB -0.097 41.941 42.059 -0.035 0.000 0.914 109 L HN 0.499 nan 8.230 nan 0.000 0.439 110 Q N -1.778 118.131 119.800 0.182 0.000 2.392 110 Q HA 0.166 4.506 4.340 0.000 0.000 0.219 110 Q C 0.369 176.418 176.000 0.083 0.000 0.895 110 Q CA 0.029 55.927 55.803 0.158 0.000 0.929 110 Q CB 1.138 29.959 28.738 0.138 0.000 1.077 110 Q HN 0.209 nan 8.270 nan 0.000 0.532 111 S N -1.425 114.238 115.700 -0.060 0.000 2.567 111 S HA 0.731 5.201 4.470 0.000 0.000 0.270 111 S C -1.809 172.388 174.600 -0.672 0.000 1.152 111 S CA -0.570 57.369 58.200 -0.434 0.000 0.835 111 S CB 1.102 63.906 63.200 -0.661 0.000 1.115 111 S HN 0.176 nan 8.310 nan 0.000 0.459 112 A N 1.708 124.137 122.820 -0.650 0.000 2.302 112 A HA 0.805 5.125 4.320 0.000 0.000 0.285 112 A C -1.569 175.481 177.584 -0.890 0.000 1.105 112 A CA -0.158 51.463 52.037 -0.693 0.000 0.816 112 A CB 0.198 18.747 19.000 -0.752 0.000 1.067 112 A HN 0.721 nan 8.150 nan 0.000 0.489 113 Y N -0.549 119.632 120.300 -0.198 0.000 2.512 113 Y HA 0.616 5.166 4.550 -0.000 0.000 0.348 113 Y C -0.066 175.810 175.900 -0.040 0.000 0.990 113 Y CA -0.789 57.255 58.100 -0.093 0.000 1.033 113 Y CB 2.314 40.780 38.460 0.010 0.000 1.259 113 Y HN 0.574 nan 8.280 nan 0.000 0.461 114 V N 1.317 121.286 119.914 0.090 0.000 3.049 114 V HA 0.503 4.624 4.120 0.000 0.000 0.309 114 V C -0.522 175.546 176.094 -0.044 0.000 1.148 114 V CA -0.733 61.594 62.300 0.045 0.000 0.990 114 V CB 2.327 34.145 31.823 -0.009 0.000 1.039 114 V HN 0.836 nan 8.190 nan 0.000 0.430 115 S N 2.484 118.151 115.700 -0.054 0.000 2.558 115 S HA 0.068 4.538 4.470 0.000 0.000 0.288 115 S C 1.246 175.798 174.600 -0.081 0.000 1.318 115 S CA 0.758 58.882 58.200 -0.126 0.000 1.056 115 S CB 0.699 63.865 63.200 -0.056 0.000 0.853 115 S HN 0.987 nan 8.310 nan 0.000 0.505 116 E N 3.577 123.718 120.200 -0.099 0.000 2.274 116 E HA -0.135 4.215 4.350 0.000 0.000 0.194 116 E C 0.866 177.446 176.600 -0.033 0.000 0.996 116 E CA 0.865 57.229 56.400 -0.061 0.000 0.840 116 E CB -0.192 29.467 29.700 -0.067 0.000 0.772 116 E HN 0.605 nan 8.360 nan 0.000 0.491 117 N N 1.373 120.055 118.700 -0.031 0.000 2.446 117 N HA 0.082 4.822 4.740 0.000 0.000 0.179 117 N C 0.322 175.831 175.510 -0.003 0.000 1.054 117 N CA 0.777 53.819 53.050 -0.014 0.000 0.905 117 N CB 0.040 38.520 38.487 -0.011 0.000 0.973 117 N HN 0.256 nan 8.380 nan 0.000 0.448 118 A N 2.384 125.205 122.820 0.003 0.000 2.561 118 A HA 0.183 4.503 4.320 0.000 0.000 0.234 118 A C -1.949 175.675 177.584 0.067 0.000 1.055 118 A CA -0.667 51.388 52.037 0.029 0.000 0.756 118 A CB -0.560 18.496 19.000 0.092 0.000 0.986 118 A HN 0.021 nan 8.150 nan 0.000 0.505 119 P HA -0.065 nan 4.420 nan 0.000 0.259 119 P C 0.529 177.902 177.300 0.121 0.000 1.155 119 P CA 0.586 63.732 63.100 0.077 0.000 0.759 119 P CB 0.316 32.055 31.700 0.064 0.000 0.753 120 E N 2.695 122.937 120.200 0.071 0.000 2.153 120 E HA -0.199 4.151 4.350 0.000 0.000 0.194 120 E C 1.895 178.530 176.600 0.059 0.000 0.988 120 E CA 1.356 57.788 56.400 0.053 0.000 0.811 120 E CB -0.155 29.562 29.700 0.028 0.000 0.746 120 E HN 0.529 nan 8.360 nan 0.000 0.466 121 A N 1.138 124.005 122.820 0.078 0.000 1.902 121 A HA -0.191 4.129 4.320 0.000 0.000 0.217 121 A C 1.958 179.609 177.584 0.111 0.000 1.181 121 A CA 1.093 53.179 52.037 0.081 0.000 0.623 121 A CB -0.673 18.377 19.000 0.082 0.000 0.818 121 A HN 0.342 nan 8.150 nan 0.000 0.443 122 F N 0.834 120.786 119.950 0.003 0.000 2.102 122 F HA -0.137 4.390 4.527 0.000 0.000 0.298 122 F C 2.189 177.989 175.800 0.002 0.000 1.105 122 F CA 1.919 59.922 58.000 0.004 0.000 1.239 122 F CB -0.429 38.568 39.000 -0.005 0.000 0.991 122 F HN 0.016 nan 8.300 nan 0.000 0.474 123 V N 0.797 120.673 119.914 -0.064 0.000 2.332 123 V HA -0.329 3.791 4.120 0.000 0.000 0.248 123 V C 2.769 178.769 176.094 -0.157 0.000 1.055 123 V CA 1.876 64.077 62.300 -0.165 0.000 1.038 123 V CB -1.678 30.127 31.823 -0.030 0.000 0.651 123 V HN 0.513 nan 8.190 nan 0.000 0.450 124 A N -0.657 122.115 122.820 -0.079 0.000 1.930 124 A HA -0.017 4.303 4.320 0.000 0.000 0.217 124 A C 1.358 178.908 177.584 -0.058 0.000 1.175 124 A CA 0.994 53.001 52.037 -0.050 0.000 0.627 124 A CB -0.319 18.674 19.000 -0.011 0.000 0.815 124 A HN 0.409 nan 8.150 nan 0.000 0.443 128 K N -0.161 120.307 120.400 0.114 0.000 2.418 128 K HA 0.075 4.395 4.320 0.000 0.000 0.195 128 K C 0.975 177.651 176.600 0.126 0.000 1.035 128 K CA 1.172 57.539 56.287 0.132 0.000 1.003 128 K CB -0.094 32.499 32.500 0.156 0.000 0.793 128 K HN 0.608 nan 8.250 nan 0.000 0.494 129 H N -1.491 117.520 119.070 -0.098 0.000 2.648 129 H HA 0.177 4.733 4.556 0.000 0.000 0.265 129 H C -0.595 174.421 175.328 -0.520 0.000 0.961 129 H CA 0.168 56.035 56.048 -0.301 0.000 1.185 129 H CB 0.320 29.844 29.762 -0.396 0.000 1.449 129 H HN 0.010 nan 8.280 nan 0.000 0.523 130 Y N 0.276 120.607 120.300 0.052 0.000 2.462 130 Y HA 0.131 4.681 4.550 -0.000 0.000 0.346 130 Y C 1.614 177.479 175.900 -0.058 0.000 0.976 130 Y CA -1.197 56.907 58.100 0.006 0.000 1.044 130 Y CB 1.100 39.525 38.460 -0.058 0.000 1.230 130 Y HN 0.146 nan 8.280 nan 0.000 0.455 131 H N 1.194 120.229 119.070 -0.058 0.000 2.387 131 H HA -0.012 4.544 4.556 0.000 0.000 0.299 131 H C 0.167 175.375 175.328 -0.199 0.000 1.099 131 H CA 1.306 57.220 56.048 -0.224 0.000 1.315 131 H CB 0.384 29.771 29.762 -0.625 0.000 1.380 131 H HN 0.482 nan 8.280 nan 0.000 0.513 132 R N 0.318 120.292 120.500 -0.877 0.000 2.564 132 R HA 0.468 4.808 4.340 0.000 0.000 0.284 132 R C -2.154 173.880 176.300 -0.444 0.000 1.031 132 R CA -0.869 54.830 56.100 -0.668 0.000 0.904 132 R CB 1.201 30.983 30.300 -0.864 0.000 1.199 132 R HN 0.232 nan 8.270 nan 0.000 0.443 133 L N 3.464 124.503 121.223 -0.306 0.000 2.404 133 L HA 0.572 4.912 4.340 0.000 0.000 0.272 133 L C -1.276 175.455 176.870 -0.231 0.000 0.980 133 L CA -0.231 54.433 54.840 -0.293 0.000 0.836 133 L CB 1.621 43.556 42.059 -0.206 0.000 1.238 133 L HN 0.619 nan 8.230 nan 0.000 0.408 134 K N 6.471 126.724 120.400 -0.246 0.000 2.240 134 K HA 0.520 4.840 4.320 0.000 0.000 0.271 134 K C -2.479 174.107 176.600 -0.023 0.000 1.018 134 K CA -1.713 54.517 56.287 -0.094 0.000 0.874 134 K CB 1.248 33.750 32.500 0.003 0.000 1.098 134 K HN 0.357 nan 8.250 nan 0.000 0.458 135 P HA -0.010 nan 4.420 nan 0.000 0.271 135 P C -0.842 176.421 177.300 -0.061 0.000 1.226 135 P CA -0.447 62.622 63.100 -0.052 0.000 0.765 135 P CB 0.743 32.411 31.700 -0.052 0.000 0.835 136 V N 1.241 121.076 119.914 -0.131 0.000 2.823 136 V HA 0.482 4.602 4.120 0.000 0.000 0.312 136 V C 1.057 177.003 176.094 -0.247 0.000 1.072 136 V CA -0.849 61.331 62.300 -0.200 0.000 0.937 136 V CB 2.272 33.920 31.823 -0.291 0.000 1.013 136 V HN 0.511 nan 8.190 nan 0.000 0.430 137 K N 1.220 121.507 120.400 -0.187 0.000 2.137 137 K HA 0.236 4.556 4.320 0.000 0.000 0.202 137 K C 0.055 176.554 176.600 -0.168 0.000 1.052 137 K CA 1.012 57.211 56.287 -0.147 0.000 0.961 137 K CB 0.165 32.612 32.500 -0.087 0.000 0.741 137 K HN 0.731 nan 8.250 nan 0.000 0.452 138 D N -1.191 119.088 120.400 -0.201 0.000 2.964 138 D HA 0.199 4.839 4.640 0.000 0.000 0.234 138 D C -0.443 175.751 176.300 -0.177 0.000 1.223 138 D CA -0.758 53.159 54.000 -0.138 0.000 0.889 138 D CB 1.078 41.849 40.800 -0.048 0.000 1.609 138 D HN 0.051 nan 8.370 nan 0.000 0.523 139 Y N 1.055 121.355 120.300 -0.001 0.000 2.439 139 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 139 Y C 1.913 177.798 175.900 -0.025 0.000 1.130 139 Y CA 0.570 58.664 58.100 -0.010 0.000 1.254 139 Y CB 0.361 38.874 38.460 0.089 0.000 1.000 139 Y HN 0.420 nan 8.280 nan 0.000 0.554 140 Q N 0.065 119.941 119.800 0.126 0.000 2.451 140 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 140 Q C 1.162 177.173 176.000 0.018 0.000 0.947 140 Q CA 0.686 56.532 55.803 0.072 0.000 0.937 140 Q CB 0.117 28.898 28.738 0.072 0.000 1.025 140 Q HN 0.640 nan 8.270 nan 0.000 0.511 141 E N 0.803 120.993 120.200 -0.018 0.000 2.276 141 E HA 0.062 4.412 4.350 0.000 0.000 0.193 141 E C 0.727 177.284 176.600 -0.072 0.000 0.983 141 E CA -0.197 56.177 56.400 -0.043 0.000 0.861 141 E CB 0.292 29.959 29.700 -0.054 0.000 0.817 141 E HN 0.374 nan 8.360 nan 0.000 0.485 142 I N 0.206 120.701 120.570 -0.124 0.000 2.648 142 I HA 0.093 4.263 4.170 0.000 0.000 0.284 142 I C -0.080 175.960 176.117 -0.130 0.000 1.153 142 I CA -0.160 61.023 61.300 -0.196 0.000 1.426 142 I CB 0.585 38.311 38.000 -0.455 0.000 1.381 142 I HN -0.273 nan 8.210 nan 0.000 0.571 143 D N 4.989 125.335 120.400 -0.089 0.000 2.524 143 D HA 0.316 4.956 4.640 0.000 0.000 0.222 143 D C -0.909 175.381 176.300 -0.016 0.000 1.142 143 D CA 0.182 54.160 54.000 -0.037 0.000 0.973 143 D CB 0.164 40.957 40.800 -0.011 0.000 1.025 143 D HN 0.693 nan 8.370 nan 0.000 0.519 144 D N 0.715 121.098 120.400 -0.028 0.000 2.665 144 D HA 0.336 4.976 4.640 0.000 0.000 0.287 144 D C -1.249 175.069 176.300 0.032 0.000 1.266 144 D CA -0.574 53.446 54.000 0.034 0.000 0.830 144 D CB 1.897 42.766 40.800 0.114 0.000 1.356 144 D HN 0.055 nan 8.370 nan 0.000 0.437 145 V N -0.883 119.074 119.914 0.072 0.000 2.815 145 V HA 0.755 4.875 4.120 0.000 0.000 0.314 145 V C -0.437 175.733 176.094 0.126 0.000 1.064 145 V CA -0.774 61.578 62.300 0.088 0.000 0.952 145 V CB 1.579 33.463 31.823 0.102 0.000 1.020 145 V HN 0.440 nan 8.190 nan 0.000 0.439 146 L N 3.181 124.461 121.223 0.095 0.000 2.325 146 L HA 0.604 4.944 4.340 0.000 0.000 0.278 146 L C 0.292 177.218 176.870 0.093 0.000 1.023 146 L CA -0.438 54.407 54.840 0.009 0.000 0.811 146 L CB 1.699 43.663 42.059 -0.159 0.000 1.249 146 L HN 0.950 nan 8.230 nan 0.000 0.431 147 F N -0.453 119.494 119.950 -0.005 0.000 2.767 147 F HA 0.516 5.044 4.527 0.001 0.000 0.323 147 F C 0.119 175.950 175.800 0.053 0.000 1.091 147 F CA -0.568 57.456 58.000 0.039 0.000 1.192 147 F CB 0.451 39.483 39.000 0.054 0.000 1.056 147 F HN 0.281 nan 8.300 nan 0.000 0.571 148 K N 0.493 120.559 120.400 -0.556 0.000 2.572 148 K HA 0.473 4.793 4.320 0.000 0.000 0.263 148 K C -2.202 174.144 176.600 -0.425 0.000 0.932 148 K CA -0.509 55.579 56.287 -0.332 0.000 0.838 148 K CB 1.906 34.172 32.500 -0.389 0.000 1.366 148 K HN -0.008 nan 8.250 nan 0.000 0.425 149 F N 0.742 120.649 119.950 -0.071 0.000 2.508 149 F HA 0.477 5.004 4.527 0.000 0.000 0.325 149 F C -0.104 175.747 175.800 0.085 0.000 1.090 149 F CA -0.557 57.441 58.000 -0.003 0.000 0.945 149 F CB 2.546 41.504 39.000 -0.070 0.000 1.156 149 F HN 0.236 nan 8.300 nan 0.000 0.463 150 S N 3.410 119.320 115.700 0.351 0.000 2.519 150 S HA 0.727 5.197 4.470 0.000 0.000 0.309 150 S C -1.279 173.610 174.600 0.483 0.000 1.100 150 S CA -0.531 57.906 58.200 0.395 0.000 1.059 150 S CB 1.163 64.609 63.200 0.410 0.000 1.008 150 S HN 0.241 nan 8.310 nan 0.000 0.478 151 L N 3.527 125.000 121.223 0.416 0.000 2.341 151 L HA 0.570 4.910 4.340 0.000 0.000 0.278 151 L C -0.072 176.889 176.870 0.151 0.000 1.005 151 L CA -0.576 54.431 54.840 0.279 0.000 0.818 151 L CB 1.211 43.340 42.059 0.116 0.000 1.259 151 L HN 0.538 nan 8.230 nan 0.000 0.418 152 N N 3.487 122.153 118.700 -0.056 0.000 2.392 152 N HA 0.805 5.545 4.740 0.000 0.000 0.283 152 N C -1.458 173.839 175.510 -0.356 0.000 1.003 152 N CA -0.419 52.346 53.050 -0.475 0.000 0.892 152 N CB 1.071 39.322 38.487 -0.393 0.000 1.193 152 N HN 0.374 nan 8.380 nan 0.000 0.487 153 L N 1.148 122.154 121.223 -0.361 0.000 2.671 153 L HA 0.733 5.073 4.340 0.000 0.000 0.259 153 L C -2.874 173.842 176.870 -0.257 0.000 1.021 153 L CA -2.503 52.187 54.840 -0.250 0.000 0.871 153 L CB -0.347 41.609 42.059 -0.172 0.000 1.472 153 L HN 0.328 nan 8.230 nan 0.000 0.410 154 P HA 0.109 nan 4.420 nan 0.000 0.262 154 P C 0.180 177.347 177.300 -0.221 0.000 1.182 154 P CA 0.307 63.295 63.100 -0.187 0.000 0.761 154 P CB 0.549 32.182 31.700 -0.112 0.000 0.795 155 D N 2.407 122.611 120.400 -0.326 0.000 2.182 155 D HA -0.200 4.440 4.640 0.000 0.000 0.201 155 D C 1.421 177.629 176.300 -0.153 0.000 0.986 155 D CA 1.343 55.144 54.000 -0.332 0.000 0.847 155 D CB 0.002 40.474 40.800 -0.547 0.000 0.942 155 D HN 0.458 nan 8.370 nan 0.000 0.467 156 E N -0.446 119.692 120.200 -0.102 0.000 2.209 156 E HA -0.198 4.152 4.350 0.000 0.000 0.196 156 E C 1.924 178.492 176.600 -0.053 0.000 0.993 156 E CA 0.738 57.107 56.400 -0.052 0.000 0.819 156 E CB 0.008 29.688 29.700 -0.033 0.000 0.745 156 E HN 0.550 nan 8.360 nan 0.000 0.477 157 Q N -0.111 119.646 119.800 -0.072 0.000 2.432 157 Q HA 0.022 4.362 4.340 0.000 0.000 0.205 157 Q C 2.095 178.059 176.000 -0.060 0.000 0.945 157 Q CA 0.146 55.911 55.803 -0.062 0.000 0.924 157 Q CB 0.226 28.921 28.738 -0.072 0.000 1.016 157 Q HN 0.335 nan 8.270 nan 0.000 0.503 158 I N 1.441 121.970 120.570 -0.068 0.000 2.127 158 I HA -0.238 3.932 4.170 0.000 0.000 0.241 158 I C -0.763 175.336 176.117 -0.031 0.000 1.075 158 I CA 1.251 62.520 61.300 -0.052 0.000 1.334 158 I CB -1.327 36.639 38.000 -0.056 0.000 1.040 158 I HN 0.137 nan 8.210 nan 0.000 0.405 159 P HA -0.154 nan 4.420 nan 0.000 0.216 159 P C 1.936 179.225 177.300 -0.018 0.000 1.150 159 P CA 1.496 64.586 63.100 -0.017 0.000 0.837 159 P CB 0.010 31.702 31.700 -0.013 0.000 0.786 160 L N -1.490 119.720 121.223 -0.021 0.000 2.109 160 L HA -0.099 4.241 4.340 0.000 0.000 0.207 160 L C 2.367 179.224 176.870 -0.022 0.000 1.086 160 L CA 1.031 55.859 54.840 -0.020 0.000 0.760 160 L CB -0.857 41.189 42.059 -0.022 0.000 0.910 160 L HN -0.157 nan 8.230 nan 0.000 0.437 161 V N 0.012 119.908 119.914 -0.031 0.000 2.427 161 V HA -0.261 3.859 4.120 0.000 0.000 0.248 161 V C 2.297 178.377 176.094 -0.024 0.000 1.051 161 V CA 1.546 63.824 62.300 -0.037 0.000 1.048 161 V CB -0.192 31.601 31.823 -0.051 0.000 0.666 161 V HN 0.307 nan 8.190 nan 0.000 0.456 162 I N 0.102 120.664 120.570 -0.012 0.000 2.179 162 I HA -0.239 3.931 4.170 0.000 0.000 0.242 162 I C 2.323 178.457 176.117 0.027 0.000 1.088 162 I CA 1.665 62.969 61.300 0.006 0.000 1.357 162 I CB -0.473 37.526 38.000 -0.000 0.000 1.051 162 I HN 0.326 nan 8.210 nan 0.000 0.409 163 D N 0.809 121.217 120.400 0.013 0.000 2.104 163 D HA -0.227 4.413 4.640 0.000 0.000 0.194 163 D C 2.025 178.356 176.300 0.051 0.000 0.994 163 D CA 1.341 55.360 54.000 0.032 0.000 0.830 163 D CB -0.212 40.594 40.800 0.009 0.000 0.959 163 D HN 0.156 nan 8.370 nan 0.000 0.452 164 K N 0.865 121.273 120.400 0.014 0.000 2.002 164 K HA -0.041 4.279 4.320 0.000 0.000 0.209 164 K C 2.141 178.732 176.600 -0.014 0.000 1.048 164 K CA 0.949 57.232 56.287 -0.006 0.000 0.930 164 K CB -0.574 31.909 32.500 -0.028 0.000 0.714 164 K HN 0.110 nan 8.250 nan 0.000 0.438 165 L N -0.083 121.129 121.223 -0.018 0.000 2.141 165 L HA -0.139 4.201 4.340 0.000 0.000 0.209 165 L C 2.474 179.339 176.870 -0.009 0.000 1.094 165 L CA 1.437 56.252 54.840 -0.042 0.000 0.763 165 L CB -0.598 41.423 42.059 -0.063 0.000 0.908 165 L HN 0.426 nan 8.230 nan 0.000 0.437 166 H N -0.381 118.663 119.070 -0.043 0.000 2.321 166 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 166 H C 2.132 177.442 175.328 -0.029 0.000 1.087 166 H CA 2.206 58.237 56.048 -0.029 0.000 1.319 166 H CB -0.049 29.704 29.762 -0.016 0.000 1.379 166 H HN 0.093 nan 8.280 nan 0.000 0.501 167 V N 0.169 120.031 119.914 -0.087 0.000 2.407 167 V HA -0.019 4.101 4.120 0.000 0.000 0.245 167 V C 2.302 178.321 176.094 -0.125 0.000 1.041 167 V CA 1.740 63.960 62.300 -0.134 0.000 1.040 167 V CB -1.008 30.796 31.823 -0.032 0.000 0.671 167 V HN 0.617 nan 8.190 nan 0.000 0.455 168 A N -0.272 122.492 122.820 -0.094 0.000 2.015 168 A HA 0.079 4.399 4.320 0.000 0.000 0.219 168 A C 1.886 179.398 177.584 -0.119 0.000 1.163 168 A CA 1.730 53.709 52.037 -0.097 0.000 0.646 168 A CB -0.422 18.524 19.000 -0.091 0.000 0.806 168 A HN 0.616 nan 8.150 nan 0.000 0.448 169 L N -0.184 120.959 121.223 -0.132 0.000 2.910 169 L HA 0.169 4.509 4.340 0.000 0.000 0.252 169 L C -0.097 176.694 176.870 -0.132 0.000 1.195 169 L CA -0.480 54.279 54.840 -0.135 0.000 1.003 169 L CB -0.132 41.844 42.059 -0.139 0.000 1.328 169 L HN 0.225 nan 8.230 nan 0.000 0.540 170 D N 1.027 121.328 120.400 -0.165 0.000 2.533 170 D HA 0.180 4.820 4.640 0.000 0.000 0.236 170 D C 1.463 177.700 176.300 -0.104 0.000 1.137 170 D CA 1.550 55.440 54.000 -0.183 0.000 0.867 170 D CB 0.814 41.486 40.800 -0.214 0.000 1.170 170 D HN 0.323 nan 8.370 nan 0.000 0.474 171 G N 2.624 111.379 108.800 -0.075 0.000 2.168 171 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 171 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 171 G C 0.456 175.341 174.900 -0.025 0.000 0.977 171 G CA 0.606 45.685 45.100 -0.035 0.000 0.659 171 G HN 0.543 nan 8.290 nan 0.000 0.533 175 P HA 0.196 nan 4.420 nan 0.000 0.286 175 P C -0.741 176.604 177.300 0.076 0.000 1.269 175 P CA -0.481 62.661 63.100 0.070 0.000 0.787 175 P CB 1.168 32.898 31.700 0.050 0.000 0.920 176 V N -0.063 119.900 119.914 0.081 0.000 2.876 176 V HA 0.662 4.782 4.120 0.000 0.000 0.312 176 V C 0.167 176.314 176.094 0.089 0.000 1.085 176 V CA -1.008 61.339 62.300 0.079 0.000 0.945 176 V CB 1.261 33.138 31.823 0.089 0.000 1.017 176 V HN 0.614 nan 8.190 nan 0.000 0.428 177 T N 1.603 116.205 114.554 0.080 0.000 2.930 177 T HA 0.573 4.923 4.350 0.000 0.000 0.306 177 T C 0.508 175.280 174.700 0.120 0.000 1.045 177 T CA 0.234 62.392 62.100 0.096 0.000 1.134 177 T CB 0.809 69.725 68.868 0.080 0.000 0.961 177 T HN 1.087 nan 8.240 nan 0.000 0.545 178 S N 2.254 118.049 115.700 0.159 0.000 4.225 178 S HA 0.753 5.223 4.470 0.000 0.000 0.215 178 S C 1.035 175.748 174.600 0.188 0.000 1.051 178 S CA -0.587 57.706 58.200 0.156 0.000 1.729 178 S CB -0.438 62.851 63.200 0.150 0.000 0.892 178 S HN 1.109 nan 8.310 nan 0.000 0.720 179 G N 0.419 109.345 108.800 0.209 0.000 2.667 179 G HA2 0.373 4.333 3.960 0.000 0.000 0.250 179 G HA3 0.373 4.333 3.960 0.000 0.000 0.250 179 G C -0.555 174.597 174.900 0.420 0.000 1.212 179 G CA -0.607 44.665 45.100 0.287 0.000 0.874 179 G HN 0.460 nan 8.290 nan 0.000 0.561 180 F N 0.824 120.924 119.950 0.251 0.000 2.549 180 F HA 0.291 4.817 4.527 -0.000 0.000 0.400 180 F C 1.450 177.384 175.800 0.223 0.000 1.011 180 F CA 1.432 59.548 58.000 0.193 0.000 1.148 180 F CB 0.154 39.242 39.000 0.147 0.000 0.993 180 F HN 0.996 nan 8.300 nan 0.000 0.540 181 G N 4.254 112.832 108.800 -0.370 0.000 2.143 181 G HA2 -0.306 3.654 3.960 0.000 0.000 0.249 181 G HA3 -0.306 3.654 3.960 0.000 0.000 0.249 181 G C -0.387 174.303 174.900 -0.349 0.000 0.981 181 G CA -0.004 44.833 45.100 -0.438 0.000 0.665 181 G HN 0.620 nan 8.290 nan 0.000 0.528 182 F N -0.463 119.484 119.950 -0.005 0.000 2.551 182 F HA 0.768 5.296 4.527 0.001 0.000 0.316 182 F C 0.395 176.226 175.800 0.052 0.000 1.089 182 F CA -1.122 56.913 58.000 0.058 0.000 0.915 182 F CB 1.810 40.880 39.000 0.117 0.000 1.186 182 F HN -0.041 nan 8.300 nan 0.000 0.456 183 I N 2.408 123.131 120.570 0.255 0.000 2.509 183 I HA 0.321 4.491 4.170 0.000 0.000 0.293 183 I C -1.107 175.137 176.117 0.212 0.000 1.020 183 I CA -0.792 60.612 61.300 0.174 0.000 1.088 183 I CB 1.737 39.786 38.000 0.082 0.000 1.267 183 I HN 0.411 nan 8.210 nan 0.000 0.430 184 D N 6.546 127.053 120.400 0.178 0.000 2.175 184 D HA 0.488 5.128 4.640 0.000 0.000 0.248 184 D C -0.507 175.878 176.300 0.140 0.000 1.047 184 D CA -0.152 53.953 54.000 0.176 0.000 0.883 184 D CB 2.044 42.941 40.800 0.161 0.000 1.180 184 D HN 0.247 nan 8.370 nan 0.000 0.438 185 L N 3.099 124.417 121.223 0.159 0.000 2.272 185 L HA 0.500 4.840 4.340 0.000 0.000 0.289 185 L C 0.134 177.100 176.870 0.161 0.000 1.032 185 L CA -0.820 54.096 54.840 0.128 0.000 0.810 185 L CB 0.645 42.756 42.059 0.087 0.000 1.205 185 L HN 0.259 nan 8.230 nan 0.000 0.422 186 I N 0.500 121.147 120.570 0.128 0.000 2.646 186 I HA 0.521 4.691 4.170 0.000 0.000 0.299 186 I C -0.164 176.021 176.117 0.112 0.000 1.036 186 I CA -0.909 60.473 61.300 0.135 0.000 1.074 186 I CB 1.982 40.056 38.000 0.122 0.000 1.258 186 I HN 0.333 nan 8.210 nan 0.000 0.430 187 I N 5.032 125.679 120.570 0.128 0.000 2.587 187 I HA 0.164 4.335 4.170 0.000 0.000 0.284 187 I C -1.938 174.205 176.117 0.044 0.000 1.134 187 I CA -1.192 60.166 61.300 0.096 0.000 1.410 187 I CB 0.000 38.075 38.000 0.124 0.000 1.392 187 I HN 0.413 nan 8.210 nan 0.000 0.545 188 P HA 0.139 nan 4.420 nan 0.000 0.272 188 P C 0.777 178.073 177.300 -0.007 0.000 1.223 188 P CA 0.185 63.294 63.100 0.015 0.000 0.784 188 P CB 0.800 32.526 31.700 0.044 0.000 0.923 189 G N 0.714 109.488 108.800 -0.044 0.000 2.176 189 G HA2 -0.209 3.752 3.960 0.000 0.000 0.253 189 G HA3 -0.209 3.752 3.960 0.000 0.000 0.253 189 G C -0.246 174.582 174.900 -0.119 0.000 0.979 189 G CA -0.286 44.820 45.100 0.009 0.000 0.641 189 G HN 0.456 nan 8.290 nan 0.000 0.530 190 L N 1.969 123.012 121.223 -0.300 0.000 2.272 190 L HA 0.635 4.975 4.340 0.000 0.000 0.289 190 L C 0.195 176.800 176.870 -0.441 0.000 1.032 190 L CA -0.918 53.801 54.840 -0.200 0.000 0.810 190 L CB 1.077 43.145 42.059 0.014 0.000 1.205 190 L HN 0.144 nan 8.230 nan 0.000 0.422 191 H N 1.625 120.716 119.070 0.034 0.000 2.946 191 H HA 0.245 4.801 4.556 0.000 0.000 0.365 191 H C 0.014 175.349 175.328 0.013 0.000 1.197 191 H CA -0.821 55.245 56.048 0.030 0.000 1.131 191 H CB 2.673 32.444 29.762 0.015 0.000 1.849 191 H HN 0.452 nan 8.280 nan 0.000 0.555 192 K N 1.059 121.551 120.400 0.153 0.000 2.032 192 K HA -0.144 4.176 4.320 0.000 0.000 0.209 192 K C 1.848 178.474 176.600 0.042 0.000 1.048 192 K CA 1.656 57.990 56.287 0.079 0.000 0.927 192 K CB -0.124 32.419 32.500 0.071 0.000 0.712 192 K HN 0.605 nan 8.250 nan 0.000 0.441 193 A N 2.154 125.003 122.820 0.048 0.000 1.902 193 A HA -0.215 4.105 4.320 0.000 0.000 0.217 193 A C 1.634 179.206 177.584 -0.019 0.000 1.181 193 A CA 2.080 54.121 52.037 0.007 0.000 0.623 193 A CB -0.807 18.190 19.000 -0.005 0.000 0.818 193 A HN 0.633 nan 8.150 nan 0.000 0.443 194 N N 0.187 118.883 118.700 -0.006 0.000 2.396 194 N HA 0.043 4.783 4.740 0.000 0.000 0.180 194 N C 1.498 176.916 175.510 -0.154 0.000 1.028 194 N CA 1.566 54.573 53.050 -0.071 0.000 0.893 194 N CB -1.166 37.290 38.487 -0.053 0.000 0.967 194 N HN 0.279 nan 8.380 nan 0.000 0.440 195 G N 1.142 109.872 108.800 -0.116 0.000 2.402 195 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 195 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 195 G C 1.527 176.336 174.900 -0.151 0.000 1.162 195 G CA 0.745 45.757 45.100 -0.147 0.000 0.777 195 G HN 0.361 nan 8.290 nan 0.000 0.539 196 I N 1.148 121.654 120.570 -0.106 0.000 2.286 196 I HA -0.174 3.996 4.170 0.000 0.000 0.248 196 I C 2.965 178.996 176.117 -0.143 0.000 1.115 196 I CA 1.077 62.310 61.300 -0.111 0.000 1.392 196 I CB -0.148 37.819 38.000 -0.055 0.000 1.065 196 I HN 0.075 nan 8.210 nan 0.000 0.418 197 S N 0.427 116.051 115.700 -0.127 0.000 2.399 197 S HA -0.161 4.309 4.470 0.000 0.000 0.231 197 S C 2.028 176.516 174.600 -0.186 0.000 1.022 197 S CA 1.168 59.291 58.200 -0.128 0.000 0.983 197 S CB -0.281 62.855 63.200 -0.107 0.000 0.803 197 S HN 0.395 nan 8.310 nan 0.000 0.480 198 R N 0.708 121.061 120.500 -0.246 0.000 2.096 198 R HA 0.011 4.351 4.340 0.000 0.000 0.235 198 R C 2.183 178.272 176.300 -0.351 0.000 1.127 198 R CA 1.074 57.001 56.100 -0.287 0.000 0.968 198 R CB -0.528 29.564 30.300 -0.347 0.000 0.861 198 R HN 0.357 nan 8.270 nan 0.000 0.440 199 L N 0.565 121.519 121.223 -0.450 0.000 2.046 199 L HA -0.178 4.162 4.340 0.000 0.000 0.208 199 L C 2.365 178.723 176.870 -0.854 0.000 1.077 199 L CA 1.203 55.525 54.840 -0.864 0.000 0.747 199 L CB -0.436 41.040 42.059 -0.971 0.000 0.896 199 L HN 0.187 nan 8.230 nan 0.000 0.432 200 L N -0.220 120.792 121.223 -0.351 0.000 2.083 200 L HA -0.242 4.098 4.340 0.000 0.000 0.209 200 L C 2.669 179.511 176.870 -0.046 0.000 1.083 200 L CA 1.378 56.188 54.840 -0.050 0.000 0.752 200 L CB -0.559 41.505 42.059 0.009 0.000 0.899 200 L HN 0.275 nan 8.230 nan 0.000 0.433 201 K N 0.092 120.418 120.400 -0.124 0.000 2.057 201 K HA -0.191 4.129 4.320 0.000 0.000 0.207 201 K C 2.467 179.021 176.600 -0.077 0.000 1.049 201 K CA 1.003 57.239 56.287 -0.084 0.000 0.931 201 K CB -0.023 32.415 32.500 -0.104 0.000 0.714 201 K HN 0.032 nan 8.250 nan 0.000 0.440 202 R N -0.160 120.229 120.500 -0.184 0.000 2.120 202 R HA -0.129 4.211 4.340 0.000 0.000 0.234 202 R C 1.161 177.471 176.300 0.016 0.000 1.123 202 R CA 1.245 57.248 56.100 -0.162 0.000 0.975 202 R CB -0.091 30.003 30.300 -0.344 0.000 0.866 202 R HN 0.404 nan 8.270 nan 0.000 0.446 203 W N 0.618 121.920 121.300 0.003 0.000 3.290 203 W HA 0.132 4.792 4.660 0.000 0.000 0.287 203 W C 0.040 176.564 176.519 0.008 0.000 1.288 203 W CA -0.605 56.745 57.345 0.009 0.000 1.725 203 W CB -0.664 28.798 29.460 0.003 0.000 1.103 203 W HN 0.175 nan 8.180 nan 0.000 0.670 204 D N 0.783 121.294 120.400 0.185 0.000 2.689 204 D HA -0.188 4.452 4.640 0.000 0.000 0.237 204 D C -0.511 175.863 176.300 0.122 0.000 1.148 204 D CA 0.736 54.804 54.000 0.114 0.000 0.656 204 D CB -1.197 39.656 40.800 0.089 0.000 1.050 204 D HN 0.040 nan 8.370 nan 0.000 0.426 205 L N -0.381 120.932 121.223 0.150 0.000 2.319 205 L HA 0.613 4.953 4.340 0.000 0.000 0.267 205 L C 0.538 177.468 176.870 0.100 0.000 1.011 205 L CA -1.006 53.918 54.840 0.140 0.000 0.818 205 L CB 1.988 44.173 42.059 0.209 0.000 1.316 205 L HN 0.051 nan 8.230 nan 0.000 0.432 206 S N 0.334 116.086 115.700 0.087 0.000 2.593 206 S HA 0.474 4.944 4.470 0.000 0.000 0.297 206 S C -2.048 172.596 174.600 0.074 0.000 1.112 206 S CA -1.537 56.702 58.200 0.064 0.000 1.043 206 S CB 1.630 64.862 63.200 0.053 0.000 1.054 206 S HN 0.348 nan 8.310 nan 0.000 0.516 207 P HA -0.088 nan 4.420 nan 0.000 0.222 207 P C 1.037 178.377 177.300 0.066 0.000 1.142 207 P CA 0.911 64.046 63.100 0.057 0.000 0.788 207 P CB 0.111 31.828 31.700 0.028 0.000 0.767 208 Q N -1.114 118.719 119.800 0.055 0.000 2.364 208 Q HA -0.025 4.315 4.340 0.000 0.000 0.207 208 Q C 0.973 177.051 176.000 0.130 0.000 0.970 208 Q CA 0.942 56.773 55.803 0.047 0.000 0.888 208 Q CB -0.628 28.129 28.738 0.031 0.000 0.951 208 Q HN 0.433 nan 8.270 nan 0.000 0.469 209 N N 0.030 118.824 118.700 0.155 0.000 2.268 209 N HA 0.056 4.797 4.740 0.000 0.000 0.204 209 N C -0.479 175.173 175.510 0.237 0.000 1.124 209 N CA 0.095 53.265 53.050 0.200 0.000 0.838 209 N CB 1.199 39.764 38.487 0.130 0.000 0.994 209 N HN -0.051 nan 8.380 nan 0.000 0.489 210 V N 1.441 121.516 119.914 0.269 0.000 2.417 210 V HA 0.303 4.423 4.120 0.000 0.000 0.291 210 V C 0.169 176.484 176.094 0.369 0.000 1.024 210 V CA -0.812 61.634 62.300 0.243 0.000 0.861 210 V CB 2.352 34.273 31.823 0.164 0.000 0.985 210 V HN -0.221 nan 8.190 nan 0.000 0.436 211 V N 4.552 124.652 119.914 0.311 0.000 2.432 211 V HA 0.730 4.850 4.120 0.000 0.000 0.275 211 V C 0.500 176.748 176.094 0.257 0.000 1.043 211 V CA -0.168 62.359 62.300 0.378 0.000 0.925 211 V CB 1.346 33.304 31.823 0.224 0.000 0.985 211 V HN 0.995 nan 8.190 nan 0.000 0.466 212 A N 6.738 129.746 122.820 0.313 0.000 2.355 212 A HA 0.917 5.237 4.320 0.000 0.000 0.317 212 A C -0.833 176.909 177.584 0.263 0.000 1.094 212 A CA -0.571 51.590 52.037 0.206 0.000 0.764 212 A CB 0.973 20.063 19.000 0.151 0.000 1.230 212 A HN 0.756 nan 8.150 nan 0.000 0.448 213 I N 1.872 122.545 120.570 0.171 0.000 2.466 213 I HA 0.677 4.847 4.170 0.000 0.000 0.289 213 I C 0.526 176.723 176.117 0.134 0.000 1.026 213 I CA -0.328 61.087 61.300 0.192 0.000 1.078 213 I CB 2.296 40.386 38.000 0.149 0.000 1.249 213 I HN 0.802 nan 8.210 nan 0.000 0.429 214 G N 2.896 111.782 108.800 0.143 0.000 2.721 214 G HA2 0.451 4.411 3.960 0.000 0.000 0.296 214 G HA3 0.451 4.411 3.960 0.000 0.000 0.296 214 G C -0.896 174.062 174.900 0.096 0.000 1.383 214 G CA -0.107 45.053 45.100 0.100 0.000 0.788 214 G HN 0.587 nan 8.290 nan 0.000 0.500 215 D N -2.087 118.358 120.400 0.074 0.000 2.017 215 D HA 0.105 4.745 4.640 0.000 0.000 0.336 215 D C 1.137 177.468 176.300 0.053 0.000 1.104 215 D CA 1.091 55.130 54.000 0.066 0.000 0.965 215 D CB 0.425 41.263 40.800 0.064 0.000 1.864 215 D HN 0.629 nan 8.370 nan 0.000 0.538 216 S N -0.863 114.867 115.700 0.050 0.000 2.722 216 S HA 0.584 5.054 4.470 0.000 0.000 0.292 216 S C 1.599 176.224 174.600 0.041 0.000 1.135 216 S CA -0.233 57.994 58.200 0.044 0.000 1.003 216 S CB 1.126 64.353 63.200 0.046 0.000 1.067 216 S HN 0.206 nan 8.310 nan 0.000 0.546 217 G N 1.717 110.540 108.800 0.039 0.000 2.505 217 G HA2 -0.333 3.627 3.960 0.000 0.000 0.220 217 G HA3 -0.333 3.627 3.960 0.000 0.000 0.220 217 G C 1.221 176.143 174.900 0.036 0.000 1.145 217 G CA 1.157 46.278 45.100 0.034 0.000 0.761 217 G HN 0.909 nan 8.290 nan 0.000 0.571 218 N N 0.666 119.393 118.700 0.046 0.000 2.515 218 N HA -0.021 4.719 4.740 0.000 0.000 0.191 218 N C 0.504 176.043 175.510 0.048 0.000 1.182 218 N CA 0.876 53.958 53.050 0.053 0.000 0.879 218 N CB -0.132 38.397 38.487 0.069 0.000 0.984 218 N HN 0.155 nan 8.380 nan 0.000 0.453 219 D N 0.356 120.781 120.400 0.042 0.000 2.350 219 D HA 0.180 4.820 4.640 0.000 0.000 0.213 219 D C 1.716 178.035 176.300 0.031 0.000 1.031 219 D CA 0.232 54.257 54.000 0.041 0.000 0.861 219 D CB 0.362 41.191 40.800 0.048 0.000 0.926 219 D HN 0.369 nan 8.370 nan 0.000 0.520 220 A N 1.202 124.035 122.820 0.022 0.000 1.892 220 A HA -0.206 4.114 4.320 0.000 0.000 0.218 220 A C 1.368 178.951 177.584 -0.002 0.000 1.188 220 A CA 1.146 53.188 52.037 0.008 0.000 0.631 220 A CB -0.334 18.667 19.000 0.001 0.000 0.822 220 A HN 0.195 nan 8.150 nan 0.000 0.447 227 R N 1.026 121.536 120.500 0.015 0.000 2.070 227 R HA -0.042 4.298 4.340 0.000 0.000 0.233 227 R C -0.140 176.072 176.300 -0.146 0.000 1.137 227 R CA 2.169 58.178 56.100 -0.151 0.000 0.945 227 R CB -0.529 29.594 30.300 -0.296 0.000 0.845 227 R HN 0.717 nan 8.270 nan 0.000 0.430 228 Y N 1.628 122.102 120.300 0.290 0.000 2.821 228 Y HA 0.301 4.851 4.550 0.000 0.000 0.331 228 Y C -0.206 175.974 175.900 0.467 0.000 1.251 228 Y CA -0.663 57.710 58.100 0.455 0.000 1.494 228 Y CB 0.396 39.231 38.460 0.625 0.000 1.493 228 Y HN 0.057 nan 8.280 nan 0.000 0.496 229 S N 1.271 117.171 115.700 0.334 0.000 2.499 229 S HA 0.652 5.122 4.470 0.000 0.000 0.279 229 S C -0.915 173.765 174.600 0.133 0.000 1.219 229 S CA -0.615 57.732 58.200 0.246 0.000 1.062 229 S CB 0.638 63.880 63.200 0.070 0.000 0.978 229 S HN 0.295 nan 8.310 nan 0.000 0.489 230 F N 1.345 121.430 119.950 0.225 0.000 2.493 230 F HA 0.707 5.234 4.527 0.000 0.000 0.329 230 F C 0.569 176.448 175.800 0.132 0.000 1.126 230 F CA -0.614 57.511 58.000 0.207 0.000 0.937 230 F CB 1.775 40.907 39.000 0.220 0.000 1.146 230 F HN 0.917 nan 8.300 nan 0.000 0.442 234 N N 1.684 120.419 118.700 0.058 0.000 2.461 234 N HA 0.293 5.033 4.740 0.000 0.000 0.188 234 N C 1.008 176.546 175.510 0.047 0.000 1.134 234 N CA 0.638 53.718 53.050 0.051 0.000 0.878 234 N CB 0.320 38.840 38.487 0.055 0.000 0.972 234 N HN 0.476 nan 8.380 nan 0.000 0.456 235 A N 0.983 123.834 122.820 0.052 0.000 2.483 235 A HA 0.498 4.818 4.320 0.000 0.000 0.238 235 A C 0.756 178.362 177.584 0.036 0.000 1.070 235 A CA -0.095 51.970 52.037 0.047 0.000 0.770 235 A CB 0.002 19.035 19.000 0.054 0.000 1.008 235 A HN 0.471 nan 8.150 nan 0.000 0.497 236 A N 0.988 123.827 122.820 0.031 0.000 2.507 236 A HA 0.303 4.623 4.320 0.000 0.000 0.235 236 A C 1.137 178.732 177.584 0.019 0.000 1.070 236 A CA 0.632 52.683 52.037 0.024 0.000 0.768 236 A CB -0.051 18.962 19.000 0.023 0.000 1.011 236 A HN 1.005 nan 8.150 nan 0.000 0.502 237 E N 1.076 121.284 120.200 0.013 0.000 2.153 237 E HA -0.211 4.139 4.350 0.000 0.000 0.194 237 E C 1.832 178.433 176.600 0.002 0.000 0.988 237 E CA 1.952 58.356 56.400 0.007 0.000 0.811 237 E CB -0.212 29.490 29.700 0.003 0.000 0.746 237 E HN 0.832 nan 8.360 nan 0.000 0.466 238 N N 0.443 119.145 118.700 0.003 0.000 2.166 238 N HA -0.186 4.554 4.740 0.000 0.000 0.186 238 N C 1.620 177.129 175.510 -0.002 0.000 1.019 238 N CA 1.320 54.370 53.050 -0.001 0.000 0.856 238 N CB -0.222 38.266 38.487 0.002 0.000 0.993 238 N HN 0.196 nan 8.380 nan 0.000 0.426 239 I N 1.583 122.158 120.570 0.008 0.000 2.286 239 I HA -0.089 4.081 4.170 0.000 0.000 0.245 239 I C 2.259 178.380 176.117 0.007 0.000 1.104 239 I CA 0.905 62.212 61.300 0.013 0.000 1.397 239 I CB -0.754 37.262 38.000 0.028 0.000 1.072 239 I HN 0.161 nan 8.210 nan 0.000 0.417 240 K N 0.423 120.827 120.400 0.008 0.000 2.147 240 K HA -0.185 4.135 4.320 0.000 0.000 0.205 240 K C 2.038 178.620 176.600 -0.030 0.000 1.049 240 K CA 1.102 57.388 56.287 -0.001 0.000 0.936 240 K CB -0.071 32.433 32.500 0.006 0.000 0.722 240 K HN 0.456 nan 8.250 nan 0.000 0.446 241 Q N 0.317 120.099 119.800 -0.029 0.000 2.187 241 Q HA -0.032 4.308 4.340 0.000 0.000 0.199 241 Q C 2.105 178.069 176.000 -0.060 0.000 0.957 241 Q CA 0.842 56.618 55.803 -0.045 0.000 0.857 241 Q CB 0.065 28.783 28.738 -0.033 0.000 0.929 241 Q HN 0.315 nan 8.270 nan 0.000 0.453 242 I N 0.798 121.340 120.570 -0.046 0.000 2.202 242 I HA -0.140 4.030 4.170 0.000 0.000 0.242 242 I C 1.052 177.124 176.117 -0.075 0.000 1.091 242 I CA 0.117 61.386 61.300 -0.051 0.000 1.368 242 I CB -0.154 37.829 38.000 -0.028 0.000 1.058 242 I HN 0.020 nan 8.210 nan 0.000 0.410 243 A N 0.510 123.290 122.820 -0.066 0.000 2.425 243 A HA 0.101 4.421 4.320 0.000 0.000 0.249 243 A C 1.431 178.881 177.584 -0.223 0.000 1.084 243 A CA -0.085 51.894 52.037 -0.097 0.000 0.781 243 A CB 0.265 19.250 19.000 -0.025 0.000 1.019 243 A HN 0.250 nan 8.150 nan 0.000 0.490 244 R N 0.115 120.379 120.500 -0.394 0.000 2.153 244 R HA 0.028 4.368 4.340 0.000 0.000 0.218 244 R C -0.646 175.084 176.300 -0.950 0.000 1.072 244 R CA 1.129 56.779 56.100 -0.749 0.000 0.990 244 R CB -0.014 29.638 30.300 -1.080 0.000 0.889 244 R HN 0.800 nan 8.270 nan 0.000 0.452 245 Y N -1.855 118.210 120.300 -0.392 0.000 2.634 245 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 245 Y C -0.260 175.483 175.900 -0.260 0.000 1.058 245 Y CA -1.345 56.462 58.100 -0.489 0.000 1.081 245 Y CB 1.685 39.459 38.460 -1.144 0.000 1.295 245 Y HN -0.159 nan 8.280 nan 0.000 0.487 246 A N 0.372 123.264 122.820 0.120 0.000 2.423 246 A HA 0.868 5.188 4.320 0.000 0.000 0.304 246 A C -0.745 177.038 177.584 0.332 0.000 1.104 246 A CA -0.564 51.590 52.037 0.195 0.000 0.757 246 A CB 1.998 21.064 19.000 0.110 0.000 1.313 246 A HN 0.650 nan 8.150 nan 0.000 0.423 247 T N -0.569 114.146 114.554 0.267 0.000 2.762 247 T HA 0.487 4.837 4.350 0.000 0.000 0.301 247 T C -1.154 173.625 174.700 0.132 0.000 1.299 247 T CA -0.516 61.716 62.100 0.219 0.000 1.005 247 T CB 1.134 70.143 68.868 0.235 0.000 1.377 247 T HN 0.630 nan 8.240 nan 0.000 0.504 248 D N 1.738 122.198 120.400 0.099 0.000 2.369 248 D HA 0.285 4.925 4.640 0.000 0.000 0.241 248 D C 0.096 176.448 176.300 0.086 0.000 1.271 248 D CA 0.152 54.192 54.000 0.067 0.000 0.942 248 D CB 0.357 41.194 40.800 0.060 0.000 1.129 248 D HN 0.706 nan 8.370 nan 0.000 0.476 249 D N -1.071 119.382 120.400 0.087 0.000 2.411 249 D HA -0.032 4.608 4.640 0.000 0.000 0.251 249 D C 0.994 177.367 176.300 0.121 0.000 1.201 249 D CA -0.482 53.583 54.000 0.108 0.000 0.996 249 D CB 0.214 41.080 40.800 0.109 0.000 1.101 249 D HN 0.276 nan 8.370 nan 0.000 0.504 250 N N 0.251 119.004 118.700 0.088 0.000 2.459 250 N HA -0.163 4.578 4.740 0.000 0.000 0.181 250 N C 0.227 175.750 175.510 0.021 0.000 1.046 250 N CA 0.456 53.534 53.050 0.046 0.000 0.904 250 N CB -0.467 38.040 38.487 0.033 0.000 0.964 250 N HN 0.327 nan 8.380 nan 0.000 0.444 251 N N 0.074 118.803 118.700 0.049 0.000 2.412 251 N HA -0.036 4.704 4.740 0.000 0.000 0.184 251 N C -0.253 175.104 175.510 -0.255 0.000 1.101 251 N CA 0.416 53.423 53.050 -0.072 0.000 0.881 251 N CB -0.047 38.398 38.487 -0.070 0.000 0.969 251 N HN 0.506 nan 8.380 nan 0.000 0.459 252 H N 0.387 119.453 119.070 -0.006 0.000 2.528 252 H HA 0.243 4.799 4.556 0.000 0.000 0.256 252 H C -0.389 174.932 175.328 -0.010 0.000 1.204 252 H CA -0.355 55.690 56.048 -0.005 0.000 0.955 252 H CB -0.055 29.710 29.762 0.006 0.000 1.817 252 H HN 0.039 nan 8.280 nan 0.000 0.579 253 E N -0.438 119.775 120.200 0.022 0.000 2.539 253 E HA -0.256 4.095 4.350 0.000 0.000 0.253 253 E C 1.560 178.166 176.600 0.010 0.000 1.145 253 E CA 0.361 56.752 56.400 -0.016 0.000 0.738 253 E CB -1.233 28.460 29.700 -0.011 0.000 1.308 253 E HN 0.824 nan 8.360 nan 0.000 0.409 254 G N 0.919 109.743 108.800 0.040 0.000 2.469 254 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 254 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 254 G C 1.571 176.497 174.900 0.042 0.000 1.150 254 G CA 1.190 46.325 45.100 0.059 0.000 0.763 254 G HN 0.498 nan 8.290 nan 0.000 0.561 255 A N 0.361 123.198 122.820 0.028 0.000 1.929 255 A HA 0.207 4.527 4.320 0.000 0.000 0.216 255 A C 2.421 180.041 177.584 0.059 0.000 1.176 255 A CA 1.027 53.102 52.037 0.063 0.000 0.628 255 A CB -0.311 18.775 19.000 0.144 0.000 0.816 255 A HN 0.341 nan 8.150 nan 0.000 0.444 256 L N -0.154 121.073 121.223 0.007 0.000 2.083 256 L HA -0.196 4.144 4.340 0.000 0.000 0.209 256 L C 2.114 179.006 176.870 0.035 0.000 1.083 256 L CA 1.221 56.088 54.840 0.045 0.000 0.752 256 L CB -0.772 41.294 42.059 0.011 0.000 0.899 256 L HN 0.373 nan 8.230 nan 0.000 0.433 257 N N -0.114 118.597 118.700 0.018 0.000 2.166 257 N HA -0.134 4.606 4.740 0.000 0.000 0.186 257 N C 1.901 177.398 175.510 -0.021 0.000 1.019 257 N CA 1.036 54.095 53.050 0.014 0.000 0.856 257 N CB -0.547 37.960 38.487 0.033 0.000 0.993 257 N HN 0.094 nan 8.380 nan 0.000 0.426 258 V N 1.791 121.655 119.914 -0.082 0.000 2.287 258 V HA -0.192 3.928 4.120 0.000 0.000 0.248 258 V C 2.251 178.244 176.094 -0.169 0.000 1.053 258 V CA 1.260 63.407 62.300 -0.254 0.000 1.027 258 V CB -0.483 31.047 31.823 -0.487 0.000 0.646 258 V HN 0.246 nan 8.190 nan 0.000 0.447 259 I N -0.299 120.230 120.570 -0.069 0.000 2.208 259 I HA -0.321 3.849 4.170 0.000 0.000 0.245 259 I C 2.673 178.746 176.117 -0.073 0.000 1.097 259 I CA 1.764 63.039 61.300 -0.040 0.000 1.363 259 I CB -0.403 37.655 38.000 0.098 0.000 1.051 259 I HN 0.344 nan 8.210 nan 0.000 0.413 260 Q N 1.083 120.864 119.800 -0.031 0.000 2.135 260 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 260 Q C 2.174 178.159 176.000 -0.026 0.000 0.981 260 Q CA 2.190 57.978 55.803 -0.025 0.000 0.856 260 Q CB -0.313 28.425 28.738 0.001 0.000 0.902 260 Q HN 0.524 nan 8.270 nan 0.000 0.425 261 A N -0.825 121.996 122.820 0.002 0.000 1.902 261 A HA -0.130 4.190 4.320 0.000 0.000 0.217 261 A C 2.228 179.837 177.584 0.041 0.000 1.181 261 A CA 1.600 53.699 52.037 0.103 0.000 0.623 261 A CB -0.775 18.376 19.000 0.251 0.000 0.818 261 A HN 0.262 nan 8.150 nan 0.000 0.443 262 V N 0.204 119.935 119.914 -0.306 0.000 2.295 262 V HA -0.273 3.847 4.120 0.000 0.000 0.246 262 V C 2.550 178.463 176.094 -0.301 0.000 1.049 262 V CA 1.983 63.895 62.300 -0.647 0.000 1.024 262 V CB -0.870 30.505 31.823 -0.748 0.000 0.648 262 V HN 0.564 nan 8.190 nan 0.000 0.447 263 L N -0.137 120.973 121.223 -0.187 0.000 2.056 263 L HA -0.160 4.180 4.340 0.000 0.000 0.207 263 L C 2.214 179.035 176.870 -0.081 0.000 1.078 263 L CA 1.518 56.282 54.840 -0.127 0.000 0.749 263 L CB -0.695 41.304 42.059 -0.100 0.000 0.901 263 L HN 0.325 nan 8.230 nan 0.000 0.433 264 D N -0.386 119.985 120.400 -0.048 0.000 2.312 264 D HA -0.142 4.498 4.640 0.000 0.000 0.211 264 D C 0.834 177.135 176.300 0.001 0.000 0.964 264 D CA 0.393 54.384 54.000 -0.015 0.000 0.877 264 D CB -0.278 40.526 40.800 0.007 0.000 0.924 264 D HN 0.231 nan 8.370 nan 0.000 0.515 265 N N 0.685 119.387 118.700 0.003 0.000 2.735 265 N HA -0.178 4.562 4.740 0.000 0.000 0.248 265 N C -0.539 175.023 175.510 0.088 0.000 1.083 265 N CA 0.803 53.880 53.050 0.044 0.000 0.703 265 N CB -0.877 37.617 38.487 0.011 0.000 1.005 265 N HN 0.324 nan 8.380 nan 0.000 0.550 266 T N -2.447 112.179 114.554 0.120 0.000 2.849 266 T HA 0.474 4.824 4.350 0.000 0.000 0.276 266 T C 0.822 175.558 174.700 0.060 0.000 0.971 266 T CA -0.135 62.014 62.100 0.081 0.000 0.949 266 T CB 1.441 70.347 68.868 0.063 0.000 1.093 266 T HN 0.342 nan 8.240 nan 0.000 0.545 267 S N 1.285 116.973 115.700 -0.021 0.000 2.552 267 S HA 0.166 4.636 4.470 0.000 0.000 0.289 267 S C -1.610 172.800 174.600 -0.316 0.000 1.304 267 S CA -0.899 57.221 58.200 -0.133 0.000 1.063 267 S CB -0.060 63.095 63.200 -0.075 0.000 0.848 267 S HN 0.724 nan 8.310 nan 0.000 0.499 268 P HA 0.205 nan 4.420 nan 0.000 0.257 268 P C -0.201 176.786 177.300 -0.523 0.000 1.325 268 P CA 0.065 62.794 63.100 -0.619 0.000 0.850 268 P CB -0.404 30.746 31.700 -0.916 0.000 1.324 269 F N 0.773 120.652 119.950 -0.118 0.000 2.660 269 F HA 0.145 4.672 4.527 0.000 0.000 0.297 269 F C 1.221 176.983 175.800 -0.064 0.000 1.132 269 F CA -0.847 57.058 58.000 -0.158 0.000 1.372 269 F CB -0.393 38.457 39.000 -0.250 0.000 1.003 269 F HN -0.012 nan 8.300 nan 0.000 0.524 270 N N 0.000 118.742 118.700 0.071 0.000 1.763 270 N HA 0.000 4.740 4.740 0.000 0.000 0.220 270 N CA 0.000 53.085 53.050 0.059 0.000 0.885 270 N CB 0.000 38.508 38.487 0.036 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667