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 1ydg_1_F DATA FIRST_RESID 3 DATA SEQUENCE APVKLAIVFY SSTGTGYAMA QEAAEAGRAA GAEVRLLKVR ETAPQDVIDG DATA SEQUENCE QDAWKANIEA MKDVPEATPA DLEWAEAIVF SSPTRFGGAT SQMRAFIDTL DATA SEQUENCE GGLWSSGKLA NKTFSAMTSA QNVNGGQETT LQTLYMTAMH WGAVLTPPGY DATA SEQUENCE TDEVIFKSGG NPYGASVTAN GQPLLENDRA SIRHQVRRQV ELTAKLLEGG DATA SEQUENCE S 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.008 0.000 1.274 3 A CA 0.000 52.038 52.037 0.002 0.000 0.836 3 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 4 P HA 0.384 nan 4.420 nan 0.000 0.271 4 P C 0.104 177.384 177.300 -0.035 0.000 1.233 4 P CA -0.454 62.644 63.100 -0.002 0.000 0.789 4 P CB 0.432 32.145 31.700 0.022 0.000 0.951 5 V N 1.952 121.841 119.914 -0.042 0.000 2.617 5 V HA -0.082 4.038 4.120 -0.000 0.000 0.304 5 V C 0.833 176.848 176.094 -0.131 0.000 1.040 5 V CA 0.489 62.739 62.300 -0.084 0.000 1.149 5 V CB -0.409 31.382 31.823 -0.053 0.000 0.914 5 V HN 0.451 nan 8.190 nan 0.000 0.487 6 K N 5.064 125.278 120.400 -0.310 0.000 2.310 6 K HA 0.391 4.711 4.320 -0.000 0.000 0.290 6 K C -0.628 175.713 176.600 -0.433 0.000 1.077 6 K CA -0.422 55.472 56.287 -0.654 0.000 0.922 6 K CB 0.750 32.362 32.500 -1.481 0.000 1.057 6 K HN 0.417 nan 8.250 nan 0.000 0.479 7 L N 2.994 124.192 121.223 -0.042 0.000 2.298 7 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 7 L C -0.925 176.191 176.870 0.410 0.000 1.013 7 L CA -0.309 54.614 54.840 0.138 0.000 0.824 7 L CB 1.279 43.408 42.059 0.118 0.000 1.221 7 L HN 0.655 nan 8.230 nan 0.000 0.418 8 A N 6.589 129.653 122.820 0.407 0.000 2.260 8 A HA 0.693 5.013 4.320 -0.000 0.000 0.314 8 A C -0.502 177.258 177.584 0.292 0.000 1.257 8 A CA -0.375 51.917 52.037 0.424 0.000 0.871 8 A CB 0.060 19.347 19.000 0.478 0.000 1.166 8 A HN 0.711 nan 8.150 nan 0.000 0.522 9 I N 3.647 124.362 120.570 0.241 0.000 2.330 9 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 9 I C -0.674 175.589 176.117 0.243 0.000 1.025 9 I CA -0.443 60.991 61.300 0.224 0.000 1.197 9 I CB 1.523 39.624 38.000 0.169 0.000 1.358 9 I HN 0.293 nan 8.210 nan 0.000 0.467 10 V N 7.694 127.748 119.914 0.233 0.000 2.347 10 V HA 0.433 4.553 4.120 -0.000 0.000 0.280 10 V C -0.344 175.755 176.094 0.010 0.000 1.021 10 V CA -0.587 61.711 62.300 -0.004 0.000 0.847 10 V CB 0.688 32.375 31.823 -0.226 0.000 0.990 10 V HN 0.524 nan 8.190 nan 0.000 0.444 11 F N 4.210 124.082 119.950 -0.131 0.000 2.565 11 F HA 0.778 5.304 4.527 -0.000 0.000 0.313 11 F C -1.296 174.462 175.800 -0.069 0.000 1.091 11 F CA -1.451 56.503 58.000 -0.076 0.000 0.915 11 F CB 1.416 40.402 39.000 -0.024 0.000 1.208 11 F HN 0.438 nan 8.300 nan 0.000 0.453 12 Y N 2.233 122.453 120.300 -0.134 0.000 2.360 12 Y HA 0.661 5.211 4.550 -0.000 0.000 0.337 12 Y C -0.804 175.132 175.900 0.059 0.000 1.039 12 Y CA -0.683 57.318 58.100 -0.164 0.000 1.109 12 Y CB 1.654 40.036 38.460 -0.131 0.000 1.201 12 Y HN 0.894 nan 8.280 nan 0.000 0.458 13 S N 3.342 118.419 115.700 -1.039 0.000 2.619 13 S HA 0.458 4.928 4.470 -0.000 0.000 0.280 13 S C -0.376 173.678 174.600 -0.909 0.000 1.150 13 S CA -0.426 57.383 58.200 -0.651 0.000 0.978 13 S CB 1.419 64.603 63.200 -0.026 0.000 1.041 13 S HN 0.820 nan 8.310 nan 0.000 0.485 14 S N 2.088 117.364 115.700 -0.708 0.000 2.339 14 S HA 0.019 4.489 4.470 -0.000 0.000 0.213 14 S C 1.573 175.872 174.600 -0.502 0.000 1.033 14 S CA 1.182 58.906 58.200 -0.792 0.000 0.950 14 S CB -0.227 62.263 63.200 -1.184 0.000 0.893 14 S HN 0.937 nan 8.310 nan 0.000 0.492 15 T N -1.488 112.854 114.554 -0.354 0.000 3.176 15 T HA 0.535 4.885 4.350 -0.000 0.000 0.263 15 T C 1.156 175.818 174.700 -0.064 0.000 1.021 15 T CA 0.586 62.590 62.100 -0.160 0.000 0.905 15 T CB 0.487 69.262 68.868 -0.154 0.000 1.057 15 T HN 0.579 nan 8.240 nan 0.000 0.558 16 G N 0.807 109.578 108.800 -0.048 0.000 2.195 16 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.246 16 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.246 16 G C 0.967 175.882 174.900 0.026 0.000 0.984 16 G CA 0.443 45.575 45.100 0.053 0.000 0.633 16 G HN 0.495 nan 8.290 nan 0.000 0.525 17 T N 0.706 115.244 114.554 -0.027 0.000 2.737 17 T HA 0.090 4.440 4.350 -0.000 0.000 0.265 17 T C 2.542 177.211 174.700 -0.052 0.000 1.038 17 T CA 2.272 64.346 62.100 -0.044 0.000 1.144 17 T CB -0.667 68.174 68.868 -0.046 0.000 0.866 17 T HN 0.938 nan 8.240 nan 0.000 0.434 18 G N 0.148 108.931 108.800 -0.029 0.000 2.442 18 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 18 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 18 G C 1.417 176.246 174.900 -0.119 0.000 1.141 18 G CA 0.790 45.883 45.100 -0.011 0.000 0.763 18 G HN 0.500 nan 8.290 nan 0.000 0.554 19 Y N 2.174 122.323 120.300 -0.253 0.000 2.181 19 Y HA 0.030 4.580 4.550 -0.000 0.000 0.288 19 Y C 2.848 178.483 175.900 -0.441 0.000 1.146 19 Y CA 0.923 58.713 58.100 -0.517 0.000 1.164 19 Y CB -0.753 37.615 38.460 -0.152 0.000 0.982 19 Y HN 0.250 nan 8.280 nan 0.000 0.515 20 A N 0.413 123.028 122.820 -0.342 0.000 1.883 20 A HA -0.238 4.081 4.320 -0.000 0.000 0.217 20 A C 2.387 179.794 177.584 -0.295 0.000 1.186 20 A CA 2.248 54.073 52.037 -0.353 0.000 0.624 20 A CB -0.871 18.009 19.000 -0.200 0.000 0.822 20 A HN 0.557 nan 8.150 nan 0.000 0.444 21 M N -0.534 118.932 119.600 -0.223 0.000 2.108 21 M HA -0.177 4.302 4.480 -0.000 0.000 0.261 21 M C 2.510 178.682 176.300 -0.212 0.000 1.066 21 M CA 1.614 56.812 55.300 -0.171 0.000 1.107 21 M CB -0.430 32.105 32.600 -0.109 0.000 1.356 21 M HN 0.482 nan 8.290 nan 0.000 0.406 22 A N -0.228 122.387 122.820 -0.341 0.000 1.930 22 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 22 A C 1.990 179.382 177.584 -0.319 0.000 1.175 22 A CA 1.413 53.223 52.037 -0.377 0.000 0.627 22 A CB -0.605 17.894 19.000 -0.835 0.000 0.815 22 A HN 0.561 nan 8.150 nan 0.000 0.443 23 Q N -0.995 118.563 119.800 -0.405 0.000 2.079 23 Q HA -0.206 4.133 4.340 -0.000 0.000 0.200 23 Q C 2.087 177.973 176.000 -0.190 0.000 0.974 23 Q CA 1.527 57.148 55.803 -0.303 0.000 0.840 23 Q CB -0.138 28.343 28.738 -0.430 0.000 0.898 23 Q HN 0.728 nan 8.270 nan 0.000 0.430 24 E N 0.934 121.024 120.200 -0.184 0.000 2.038 24 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 24 E C 1.806 178.358 176.600 -0.080 0.000 1.000 24 E CA 1.608 57.939 56.400 -0.116 0.000 0.803 24 E CB -0.311 29.326 29.700 -0.105 0.000 0.750 24 E HN 0.341 nan 8.360 nan 0.000 0.448 25 A N 0.805 123.575 122.820 -0.082 0.000 1.892 25 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 25 A C 2.475 180.044 177.584 -0.024 0.000 1.188 25 A CA 2.632 54.642 52.037 -0.046 0.000 0.631 25 A CB -1.242 17.734 19.000 -0.040 0.000 0.822 25 A HN 0.418 nan 8.150 nan 0.000 0.447 26 A N -0.668 122.133 122.820 -0.031 0.000 1.902 26 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 26 A C 2.002 179.585 177.584 -0.002 0.000 1.181 26 A CA 2.217 54.254 52.037 -0.000 0.000 0.623 26 A CB -0.476 18.523 19.000 -0.001 0.000 0.818 26 A HN 0.516 nan 8.150 nan 0.000 0.443 27 E N 0.276 120.461 120.200 -0.025 0.000 2.106 27 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 27 E C 2.007 178.602 176.600 -0.008 0.000 0.984 27 E CA 1.432 57.821 56.400 -0.018 0.000 0.806 27 E CB -0.517 29.162 29.700 -0.035 0.000 0.750 27 E HN 0.455 nan 8.360 nan 0.000 0.458 28 A N 0.085 122.899 122.820 -0.011 0.000 1.933 28 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 28 A C 2.423 180.011 177.584 0.006 0.000 1.175 28 A CA 1.812 53.848 52.037 -0.002 0.000 0.628 28 A CB -1.204 17.793 19.000 -0.005 0.000 0.814 28 A HN 0.398 nan 8.150 nan 0.000 0.444 29 G N -0.644 108.163 108.800 0.011 0.000 2.404 29 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.215 29 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.215 29 G C 1.768 176.687 174.900 0.030 0.000 1.174 29 G CA 0.784 45.899 45.100 0.024 0.000 0.780 29 G HN 0.547 nan 8.290 nan 0.000 0.537 30 R N 0.542 121.060 120.500 0.031 0.000 2.083 30 R HA -0.028 4.312 4.340 -0.000 0.000 0.237 30 R C 3.011 179.325 176.300 0.023 0.000 1.137 30 R CA 1.253 57.373 56.100 0.032 0.000 0.951 30 R CB -0.470 29.847 30.300 0.028 0.000 0.851 30 R HN 0.339 nan 8.270 nan 0.000 0.434 31 A N 1.085 123.915 122.820 0.016 0.000 1.978 31 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 31 A C 2.176 179.769 177.584 0.014 0.000 1.170 31 A CA 1.694 53.739 52.037 0.013 0.000 0.636 31 A CB -0.409 18.596 19.000 0.009 0.000 0.810 31 A HN 0.416 nan 8.150 nan 0.000 0.448 32 A N -2.221 120.608 122.820 0.015 0.000 2.238 32 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 32 A C 1.735 179.327 177.584 0.014 0.000 1.177 32 A CA 1.212 53.257 52.037 0.013 0.000 0.804 32 A CB -0.668 18.337 19.000 0.009 0.000 0.823 32 A HN 1.822 nan 8.150 nan 0.000 0.482 33 G N -2.267 106.544 108.800 0.019 0.000 2.179 33 G HA2 0.140 4.099 3.960 -0.000 0.000 0.220 33 G HA3 0.140 4.099 3.960 -0.000 0.000 0.220 33 G C 0.407 175.323 174.900 0.027 0.000 0.990 33 G CA 0.129 45.241 45.100 0.021 0.000 0.646 33 G HN 1.488 nan 8.290 nan 0.000 0.517 34 A N 0.121 122.960 122.820 0.031 0.000 2.351 34 A HA 0.644 4.964 4.320 -0.000 0.000 0.257 34 A C 0.452 178.081 177.584 0.076 0.000 1.087 34 A CA 0.438 52.499 52.037 0.040 0.000 0.798 34 A CB 0.494 19.517 19.000 0.039 0.000 1.033 34 A HN 0.593 nan 8.150 nan 0.000 0.488 35 E N 1.320 121.582 120.200 0.104 0.000 2.223 35 E HA 0.431 4.781 4.350 -0.000 0.000 0.282 35 E C -1.243 175.542 176.600 0.310 0.000 1.046 35 E CA -0.222 56.295 56.400 0.195 0.000 0.857 35 E CB 0.573 30.425 29.700 0.253 0.000 1.055 35 E HN 0.356 nan 8.360 nan 0.000 0.409 36 V N 5.785 125.851 119.914 0.253 0.000 2.495 36 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 36 V C -0.171 176.029 176.094 0.177 0.000 1.031 36 V CA -0.740 61.705 62.300 0.242 0.000 0.871 36 V CB 1.784 33.688 31.823 0.135 0.000 0.988 36 V HN 0.682 nan 8.190 nan 0.000 0.432 37 R N 3.514 124.121 120.500 0.177 0.000 2.393 37 R HA 0.575 4.915 4.340 -0.000 0.000 0.315 37 R C -1.307 175.047 176.300 0.089 0.000 0.952 37 R CA -0.824 55.283 56.100 0.013 0.000 0.842 37 R CB 1.968 32.134 30.300 -0.224 0.000 1.163 37 R HN 0.511 nan 8.270 nan 0.000 0.450 38 L N 5.528 126.801 121.223 0.082 0.000 2.262 38 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 38 L C -1.469 175.496 176.870 0.158 0.000 1.035 38 L CA -0.136 54.797 54.840 0.155 0.000 0.820 38 L CB 0.784 42.932 42.059 0.148 0.000 1.204 38 L HN 0.518 nan 8.230 nan 0.000 0.424 39 L N 5.909 127.226 121.223 0.157 0.000 2.381 39 L HA 0.548 4.888 4.340 -0.000 0.000 0.274 39 L C -0.371 176.340 176.870 -0.265 0.000 0.988 39 L CA -0.826 53.994 54.840 -0.034 0.000 0.824 39 L CB 1.722 43.723 42.059 -0.096 0.000 1.263 39 L HN 0.563 nan 8.230 nan 0.000 0.410 40 K N 2.086 122.225 120.400 -0.436 0.000 2.118 40 K HA 0.603 4.923 4.320 -0.000 0.000 0.267 40 K C -0.690 175.559 176.600 -0.584 0.000 0.991 40 K CA -0.744 55.024 56.287 -0.866 0.000 0.916 40 K CB 1.943 34.032 32.500 -0.685 0.000 1.041 40 K HN 0.246 nan 8.250 nan 0.000 0.455 41 V N 3.424 123.000 119.914 -0.564 0.000 2.530 41 V HA 0.099 4.219 4.120 -0.000 0.000 0.282 41 V C 0.777 176.793 176.094 -0.130 0.000 1.048 41 V CA -0.528 61.574 62.300 -0.330 0.000 0.997 41 V CB 0.789 32.498 31.823 -0.189 0.000 0.987 41 V HN 0.803 nan 8.190 nan 0.000 0.477 42 R N 3.196 123.637 120.500 -0.099 0.000 2.537 42 R HA -0.023 4.317 4.340 -0.000 0.000 0.281 42 R C 0.124 176.450 176.300 0.044 0.000 0.988 42 R CA -0.187 55.895 56.100 -0.029 0.000 1.077 42 R CB 0.343 30.634 30.300 -0.016 0.000 0.932 42 R HN 0.785 nan 8.270 nan 0.000 0.409 43 E N 2.067 122.317 120.200 0.083 0.000 2.313 43 E HA 0.023 4.373 4.350 -0.000 0.000 0.276 43 E C 0.140 176.780 176.600 0.067 0.000 1.031 43 E CA 0.126 56.625 56.400 0.164 0.000 0.857 43 E CB 1.304 31.116 29.700 0.187 0.000 1.040 43 E HN 0.652 nan 8.360 nan 0.000 0.408 44 T N 0.820 115.408 114.554 0.057 0.000 3.010 44 T HA 0.459 4.809 4.350 -0.000 0.000 0.257 44 T C 0.714 175.422 174.700 0.013 0.000 1.020 44 T CA 0.066 62.175 62.100 0.015 0.000 0.938 44 T CB 0.287 69.150 68.868 -0.008 0.000 1.049 44 T HN 0.446 nan 8.240 nan 0.000 0.522 45 A N 3.186 126.032 122.820 0.043 0.000 2.462 45 A HA 0.586 4.906 4.320 -0.000 0.000 0.243 45 A C -2.295 175.225 177.584 -0.106 0.000 1.076 45 A CA -1.209 50.823 52.037 -0.008 0.000 0.773 45 A CB -0.326 18.674 19.000 -0.001 0.000 1.010 45 A HN 0.278 nan 8.150 nan 0.000 0.493 46 P HA 0.125 nan 4.420 nan 0.000 0.269 46 P C 0.499 177.692 177.300 -0.177 0.000 1.215 46 P CA -0.175 62.860 63.100 -0.108 0.000 0.780 46 P CB 0.551 32.208 31.700 -0.072 0.000 0.898 47 Q N 1.478 121.188 119.800 -0.149 0.000 2.181 47 Q HA -0.207 4.133 4.340 -0.000 0.000 0.205 47 Q C 1.060 176.951 176.000 -0.181 0.000 0.980 47 Q CA 1.952 57.649 55.803 -0.177 0.000 0.862 47 Q CB -0.740 27.925 28.738 -0.122 0.000 0.905 47 Q HN 0.373 nan 8.270 nan 0.000 0.429 48 D N -1.212 119.109 120.400 -0.131 0.000 2.178 48 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 48 D C 1.769 177.998 176.300 -0.118 0.000 0.980 48 D CA 1.025 54.964 54.000 -0.101 0.000 0.842 48 D CB -0.031 40.732 40.800 -0.063 0.000 0.948 48 D HN 0.155 nan 8.370 nan 0.000 0.472 49 V N 0.977 120.797 119.914 -0.158 0.000 2.270 49 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 49 V C 2.502 178.393 176.094 -0.338 0.000 1.043 49 V CA 1.031 63.235 62.300 -0.161 0.000 1.014 49 V CB -0.335 31.409 31.823 -0.130 0.000 0.645 49 V HN 0.167 nan 8.190 nan 0.000 0.447 50 I N 0.338 120.500 120.570 -0.679 0.000 2.208 50 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 50 I C 2.150 178.049 176.117 -0.363 0.000 1.097 50 I CA 1.632 62.350 61.300 -0.970 0.000 1.363 50 I CB -0.570 36.847 38.000 -0.972 0.000 1.051 50 I HN 0.306 nan 8.210 nan 0.000 0.413 51 D N 0.977 121.237 120.400 -0.235 0.000 2.311 51 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 51 D C 2.122 178.398 176.300 -0.040 0.000 0.972 51 D CA 1.236 55.170 54.000 -0.109 0.000 0.887 51 D CB -0.386 40.360 40.800 -0.090 0.000 0.915 51 D HN 0.440 nan 8.370 nan 0.000 0.497 52 G N -0.538 108.250 108.800 -0.019 0.000 2.534 52 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 52 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 52 G C 0.516 175.470 174.900 0.089 0.000 1.128 52 G CA 0.154 45.279 45.100 0.042 0.000 0.784 52 G HN 0.239 nan 8.290 nan 0.000 0.542 53 Q N -0.543 119.338 119.800 0.134 0.000 2.274 53 Q HA 0.238 4.578 4.340 -0.000 0.000 0.268 53 Q C -0.375 175.721 176.000 0.159 0.000 1.015 53 Q CA -0.551 55.357 55.803 0.175 0.000 0.775 53 Q CB 2.355 31.266 28.738 0.287 0.000 1.256 53 Q HN 0.106 nan 8.270 nan 0.000 0.442 54 D N 2.353 122.816 120.400 0.104 0.000 2.117 54 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 54 D C 1.687 178.050 176.300 0.105 0.000 0.987 54 D CA 1.771 55.821 54.000 0.084 0.000 0.829 54 D CB 0.345 41.178 40.800 0.054 0.000 0.961 54 D HN 0.680 nan 8.370 nan 0.000 0.460 55 A N 0.057 122.940 122.820 0.105 0.000 1.948 55 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 55 A C 2.118 179.799 177.584 0.161 0.000 1.177 55 A CA 1.399 53.493 52.037 0.096 0.000 0.636 55 A CB -1.210 17.821 19.000 0.051 0.000 0.815 55 A HN 0.540 nan 8.150 nan 0.000 0.449 56 W N 0.768 122.066 121.300 -0.003 0.000 2.380 56 W HA -0.074 4.586 4.660 -0.000 0.000 0.317 56 W C 2.116 178.625 176.519 -0.016 0.000 1.196 56 W CA 1.643 58.983 57.345 -0.009 0.000 1.307 56 W CB -0.715 28.747 29.460 0.003 0.000 1.157 56 W HN 0.327 nan 8.180 nan 0.000 0.483 57 K N -0.081 120.445 120.400 0.210 0.000 2.044 57 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 57 K C 2.189 178.829 176.600 0.066 0.000 1.049 57 K CA 1.943 58.264 56.287 0.057 0.000 0.927 57 K CB -0.659 31.850 32.500 0.015 0.000 0.713 57 K HN 0.081 nan 8.250 nan 0.000 0.443 58 A N 1.676 124.544 122.820 0.081 0.000 1.908 58 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 58 A C 1.915 179.538 177.584 0.065 0.000 1.181 58 A CA 2.118 54.192 52.037 0.062 0.000 0.627 58 A CB -0.696 18.341 19.000 0.061 0.000 0.818 58 A HN 0.382 nan 8.150 nan 0.000 0.445 59 N N -0.125 118.629 118.700 0.091 0.000 2.216 59 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 59 N C 1.464 176.975 175.510 0.002 0.000 1.017 59 N CA 1.412 54.498 53.050 0.061 0.000 0.861 59 N CB -0.356 38.167 38.487 0.061 0.000 0.986 59 N HN 0.499 nan 8.380 nan 0.000 0.428 60 I N 0.098 120.700 120.570 0.053 0.000 2.286 60 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 60 I C 2.173 178.268 176.117 -0.036 0.000 1.115 60 I CA 1.091 62.392 61.300 0.002 0.000 1.392 60 I CB -0.256 37.759 38.000 0.026 0.000 1.065 60 I HN 0.296 nan 8.210 nan 0.000 0.418 61 E N 1.600 121.793 120.200 -0.012 0.000 2.047 61 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 61 E C 2.137 178.728 176.600 -0.014 0.000 0.987 61 E CA 1.690 58.083 56.400 -0.012 0.000 0.799 61 E CB -0.205 29.497 29.700 0.003 0.000 0.752 61 E HN 0.368 nan 8.360 nan 0.000 0.449 62 A N 0.443 123.263 122.820 0.000 0.000 1.940 62 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 62 A C 2.183 179.738 177.584 -0.049 0.000 1.176 62 A CA 1.881 53.941 52.037 0.037 0.000 0.631 62 A CB -0.514 18.564 19.000 0.131 0.000 0.814 62 A HN 0.392 nan 8.150 nan 0.000 0.446 63 M N -0.176 119.284 119.600 -0.234 0.000 2.495 63 M HA 0.002 4.482 4.480 -0.000 0.000 0.237 63 M C 1.726 177.931 176.300 -0.159 0.000 1.131 63 M CA 0.700 55.776 55.300 -0.374 0.000 1.032 63 M CB 0.001 32.293 32.600 -0.514 0.000 1.513 63 M HN 0.588 nan 8.290 nan 0.000 0.488 64 K N 0.253 120.601 120.400 -0.087 0.000 2.152 64 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 64 K C 0.416 176.991 176.600 -0.042 0.000 1.048 64 K CA 1.494 57.747 56.287 -0.058 0.000 0.933 64 K CB -0.212 32.266 32.500 -0.036 0.000 0.721 64 K HN 0.299 nan 8.250 nan 0.000 0.447 65 D N 1.357 121.744 120.400 -0.022 0.000 2.339 65 D HA 0.054 4.693 4.640 -0.000 0.000 0.217 65 D C -0.085 176.214 176.300 -0.001 0.000 1.050 65 D CA 0.066 54.061 54.000 -0.009 0.000 0.856 65 D CB 0.486 41.290 40.800 0.007 0.000 0.922 65 D HN -0.012 nan 8.370 nan 0.000 0.518 66 V N 4.557 124.468 119.914 -0.004 0.000 2.479 66 V HA 0.095 4.215 4.120 -0.000 0.000 0.281 66 V C -1.790 174.285 176.094 -0.032 0.000 1.031 66 V CA -1.091 61.220 62.300 0.019 0.000 1.038 66 V CB 0.803 32.660 31.823 0.056 0.000 0.981 66 V HN -0.000 nan 8.190 nan 0.000 0.478 67 P HA 0.190 nan 4.420 nan 0.000 0.272 67 P C -0.300 176.941 177.300 -0.098 0.000 1.230 67 P CA -0.380 62.684 63.100 -0.060 0.000 0.788 67 P CB 0.914 32.579 31.700 -0.058 0.000 0.949 68 E N 0.183 120.320 120.200 -0.105 0.000 2.313 68 E HA 0.398 4.748 4.350 -0.000 0.000 0.276 68 E C 0.063 176.573 176.600 -0.151 0.000 1.031 68 E CA -0.675 55.639 56.400 -0.144 0.000 0.857 68 E CB 0.829 30.467 29.700 -0.104 0.000 1.040 68 E HN 0.458 nan 8.360 nan 0.000 0.408 69 A N 2.786 125.452 122.820 -0.257 0.000 2.462 69 A HA 0.276 4.596 4.320 -0.000 0.000 0.243 69 A C 0.283 177.817 177.584 -0.083 0.000 1.076 69 A CA -0.012 51.850 52.037 -0.291 0.000 0.773 69 A CB 0.201 18.773 19.000 -0.712 0.000 1.010 69 A HN 0.623 nan 8.150 nan 0.000 0.493 70 T N -0.441 114.178 114.554 0.108 0.000 2.901 70 T HA 0.653 5.003 4.350 -0.000 0.000 0.293 70 T C -2.412 172.494 174.700 0.344 0.000 1.084 70 T CA -1.628 60.624 62.100 0.254 0.000 1.008 70 T CB 1.680 70.611 68.868 0.106 0.000 1.170 70 T HN 0.202 nan 8.240 nan 0.000 0.509 71 P HA -0.011 nan 4.420 nan 0.000 0.215 71 P C 1.769 179.138 177.300 0.115 0.000 1.153 71 P CA 1.707 64.870 63.100 0.105 0.000 0.853 71 P CB -0.355 31.346 31.700 0.000 0.000 0.788 72 A N 0.259 123.139 122.820 0.099 0.000 1.958 72 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 72 A C 2.011 179.687 177.584 0.153 0.000 1.178 72 A CA 2.269 54.365 52.037 0.099 0.000 0.642 72 A CB -1.503 17.535 19.000 0.063 0.000 0.816 72 A HN 0.163 nan 8.150 nan 0.000 0.453 73 D N -0.220 120.277 120.400 0.160 0.000 2.178 73 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 73 D C 1.885 178.408 176.300 0.371 0.000 0.974 73 D CA 0.980 55.104 54.000 0.206 0.000 0.841 73 D CB -0.171 40.705 40.800 0.126 0.000 0.953 73 D HN 0.488 nan 8.370 nan 0.000 0.478 74 L N 0.544 121.948 121.223 0.301 0.000 2.179 74 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 74 L C 2.434 179.409 176.870 0.175 0.000 1.096 74 L CA 0.619 55.614 54.840 0.258 0.000 0.779 74 L CB -0.310 41.855 42.059 0.177 0.000 0.922 74 L HN -0.019 nan 8.230 nan 0.000 0.443 75 E N 0.073 120.367 120.200 0.155 0.000 2.051 75 E HA -0.287 4.063 4.350 -0.000 0.000 0.192 75 E C 2.061 178.762 176.600 0.168 0.000 0.991 75 E CA 1.627 58.097 56.400 0.117 0.000 0.799 75 E CB -0.200 29.558 29.700 0.097 0.000 0.748 75 E HN 0.464 nan 8.360 nan 0.000 0.449 76 W N 1.654 122.978 121.300 0.040 0.000 2.338 76 W HA -0.086 4.574 4.660 0.000 0.000 0.304 76 W C 0.647 177.196 176.519 0.050 0.000 1.212 76 W CA 1.353 58.723 57.345 0.042 0.000 1.264 76 W CB -0.384 29.105 29.460 0.047 0.000 1.142 76 W HN 0.013 nan 8.180 nan 0.000 0.512 77 A N 0.884 123.774 122.820 0.117 0.000 2.425 77 A HA 0.145 4.465 4.320 -0.000 0.000 0.242 77 A C 0.779 178.250 177.584 -0.188 0.000 1.077 77 A CA 0.507 52.444 52.037 -0.166 0.000 0.781 77 A CB 0.386 19.510 19.000 0.207 0.000 1.020 77 A HN 0.501 nan 8.150 nan 0.000 0.494 78 E N 0.181 120.234 120.200 -0.245 0.000 2.364 78 E HA 0.311 4.661 4.350 -0.000 0.000 0.203 78 E C 0.334 176.913 176.600 -0.035 0.000 0.888 78 E CA 0.625 56.948 56.400 -0.128 0.000 0.989 78 E CB 0.597 30.194 29.700 -0.172 0.000 0.985 78 E HN 0.733 nan 8.360 nan 0.000 0.499 79 A N 1.461 124.263 122.820 -0.030 0.000 2.343 79 A HA 0.655 4.974 4.320 -0.000 0.000 0.316 79 A C -0.828 176.810 177.584 0.089 0.000 1.104 79 A CA -0.497 51.560 52.037 0.033 0.000 0.768 79 A CB 0.608 19.614 19.000 0.010 0.000 1.213 79 A HN 0.080 nan 8.150 nan 0.000 0.456 80 I N 2.214 122.855 120.570 0.119 0.000 2.465 80 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 80 I C -0.877 175.226 176.117 -0.024 0.000 1.014 80 I CA -0.868 60.528 61.300 0.160 0.000 1.093 80 I CB 2.291 40.466 38.000 0.291 0.000 1.267 80 I HN 0.319 nan 8.210 nan 0.000 0.431 81 V N 6.101 126.047 119.914 0.054 0.000 2.483 81 V HA 0.444 4.564 4.120 -0.000 0.000 0.297 81 V C -0.776 175.473 176.094 0.259 0.000 1.027 81 V CA -0.580 61.690 62.300 -0.051 0.000 0.855 81 V CB 1.637 33.457 31.823 -0.005 0.000 0.995 81 V HN 0.335 nan 8.190 nan 0.000 0.424 82 F N 2.321 122.157 119.950 -0.190 0.000 2.443 82 F HA 0.712 5.239 4.527 -0.000 0.000 0.335 82 F C 0.543 176.338 175.800 -0.007 0.000 1.104 82 F CA -0.893 57.115 58.000 0.013 0.000 1.013 82 F CB 2.045 41.139 39.000 0.158 0.000 1.136 82 F HN 0.431 nan 8.300 nan 0.000 0.470 83 S N 2.050 117.875 115.700 0.208 0.000 2.594 83 S HA 0.671 5.141 4.470 -0.000 0.000 0.296 83 S C -0.976 173.716 174.600 0.154 0.000 1.124 83 S CA -0.331 57.961 58.200 0.154 0.000 1.011 83 S CB 1.260 64.549 63.200 0.148 0.000 1.016 83 S HN 0.654 nan 8.310 nan 0.000 0.485 84 S N 4.534 120.312 115.700 0.130 0.000 2.540 84 S HA 0.776 5.246 4.470 -0.000 0.000 0.275 84 S C -3.009 171.652 174.600 0.101 0.000 1.123 84 S CA -1.484 56.800 58.200 0.139 0.000 0.907 84 S CB 1.480 64.748 63.200 0.112 0.000 1.081 84 S HN 0.494 nan 8.310 nan 0.000 0.476 85 P HA 0.181 nan 4.420 nan 0.000 0.272 85 P C -0.369 176.941 177.300 0.016 0.000 1.230 85 P CA -0.124 63.001 63.100 0.041 0.000 0.788 85 P CB 0.251 31.964 31.700 0.020 0.000 0.949 86 T N 2.302 116.848 114.554 -0.013 0.000 2.897 86 T HA 0.272 4.622 4.350 -0.000 0.000 0.294 86 T C -0.189 174.453 174.700 -0.097 0.000 1.004 86 T CA -0.472 61.612 62.100 -0.027 0.000 1.106 86 T CB -0.298 68.565 68.868 -0.010 0.000 0.949 86 T HN 0.189 nan 8.240 nan 0.000 0.520 87 R N 4.082 124.515 120.500 -0.111 0.000 2.507 87 R HA 0.216 4.556 4.340 -0.000 0.000 0.298 87 R C -0.677 175.538 176.300 -0.142 0.000 1.087 87 R CA -0.601 55.338 56.100 -0.269 0.000 0.917 87 R CB 0.506 30.675 30.300 -0.217 0.000 1.173 87 R HN 0.833 nan 8.270 nan 0.000 0.472 88 F N 1.486 121.439 119.950 0.005 0.000 3.048 88 F HA -0.273 4.254 4.527 -0.000 0.000 0.269 88 F C 1.340 177.144 175.800 0.007 0.000 0.960 88 F CA 1.411 59.414 58.000 0.006 0.000 0.909 88 F CB -1.967 37.034 39.000 0.003 0.000 0.837 88 F HN 0.983 nan 8.300 nan 0.000 0.768 89 G N -1.450 107.427 108.800 0.129 0.000 2.184 89 G HA2 0.034 3.994 3.960 -0.000 0.000 0.264 89 G HA3 0.034 3.994 3.960 -0.000 0.000 0.264 89 G C 0.664 175.605 174.900 0.069 0.000 0.975 89 G CA 0.236 45.389 45.100 0.089 0.000 0.642 89 G HN 1.453 nan 8.290 nan 0.000 0.536 90 G N -0.973 107.869 108.800 0.069 0.000 2.932 90 G HA2 0.891 4.851 3.960 -0.000 0.000 0.283 90 G HA3 0.891 4.851 3.960 -0.000 0.000 0.283 90 G C 0.236 175.154 174.900 0.029 0.000 1.336 90 G CA 0.159 45.287 45.100 0.047 0.000 1.056 90 G HN 1.401 nan 8.290 nan 0.000 0.522 91 A N -0.429 122.407 122.820 0.027 0.000 2.296 91 A HA 0.622 4.942 4.320 -0.000 0.000 0.264 91 A C 1.125 178.700 177.584 -0.015 0.000 1.097 91 A CA 0.412 52.462 52.037 0.022 0.000 0.811 91 A CB -0.317 18.711 19.000 0.046 0.000 1.072 91 A HN 1.498 nan 8.150 nan 0.000 0.495 92 T N -0.476 114.050 114.554 -0.048 0.000 2.932 92 T HA 0.241 4.591 4.350 -0.000 0.000 0.312 92 T C 1.382 176.000 174.700 -0.136 0.000 1.071 92 T CA 0.153 62.172 62.100 -0.134 0.000 1.128 92 T CB 0.620 69.312 68.868 -0.293 0.000 0.984 92 T HN 1.349 nan 8.240 nan 0.000 0.549 93 S N 2.085 117.709 115.700 -0.126 0.000 2.387 93 S HA -0.297 4.173 4.470 -0.000 0.000 0.230 93 S C 1.875 176.390 174.600 -0.142 0.000 1.035 93 S CA 1.276 59.419 58.200 -0.096 0.000 1.014 93 S CB -0.717 62.447 63.200 -0.059 0.000 0.836 93 S HN 0.781 nan 8.310 nan 0.000 0.466 94 Q N 0.610 120.236 119.800 -0.290 0.000 2.077 94 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 94 Q C 2.269 178.153 176.000 -0.194 0.000 0.989 94 Q CA 1.994 57.589 55.803 -0.347 0.000 0.853 94 Q CB -0.494 27.718 28.738 -0.875 0.000 0.907 94 Q HN 0.671 nan 8.270 nan 0.000 0.418 95 M N 0.022 119.509 119.600 -0.188 0.000 2.132 95 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 95 M C 1.470 177.798 176.300 0.046 0.000 1.065 95 M CA 1.608 56.883 55.300 -0.041 0.000 1.122 95 M CB 0.049 32.638 32.600 -0.020 0.000 1.365 95 M HN -0.071 nan 8.290 nan 0.000 0.411 96 R N 0.423 120.928 120.500 0.008 0.000 2.096 96 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 96 R C 2.239 178.550 176.300 0.019 0.000 1.127 96 R CA 1.517 57.630 56.100 0.022 0.000 0.968 96 R CB -1.786 28.510 30.300 -0.007 0.000 0.861 96 R HN 0.573 nan 8.270 nan 0.000 0.440 97 A N 0.599 123.425 122.820 0.009 0.000 1.930 97 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 97 A C 2.013 179.631 177.584 0.056 0.000 1.175 97 A CA 1.024 53.070 52.037 0.014 0.000 0.627 97 A CB -0.616 18.384 19.000 0.000 0.000 0.815 97 A HN 0.288 nan 8.150 nan 0.000 0.443 98 F N 0.809 120.729 119.950 -0.050 0.000 2.075 98 F HA -0.174 4.353 4.527 0.000 0.000 0.297 98 F C 1.924 177.741 175.800 0.030 0.000 1.113 98 F CA 1.666 59.645 58.000 -0.036 0.000 1.218 98 F CB -0.499 38.443 39.000 -0.097 0.000 0.984 98 F HN 0.177 nan 8.300 nan 0.000 0.472 99 I N 0.534 121.057 120.570 -0.079 0.000 2.194 99 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 99 I C 1.870 177.923 176.117 -0.107 0.000 1.093 99 I CA 1.823 63.096 61.300 -0.045 0.000 1.355 99 I CB -0.619 37.492 38.000 0.186 0.000 1.046 99 I HN 0.127 nan 8.210 nan 0.000 0.413 100 D N -0.001 120.348 120.400 -0.084 0.000 2.264 100 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 100 D C 2.175 178.415 176.300 -0.099 0.000 0.966 100 D CA 1.660 55.612 54.000 -0.080 0.000 0.864 100 D CB -0.313 40.455 40.800 -0.052 0.000 0.933 100 D HN 0.428 nan 8.370 nan 0.000 0.499 101 T N -1.836 112.628 114.554 -0.151 0.000 3.160 101 T HA 0.011 4.361 4.350 -0.000 0.000 0.257 101 T C 1.577 176.175 174.700 -0.170 0.000 1.147 101 T CA 0.238 62.254 62.100 -0.140 0.000 1.064 101 T CB -0.299 68.495 68.868 -0.123 0.000 0.949 101 T HN 0.140 nan 8.240 nan 0.000 0.526 102 L N 0.486 121.578 121.223 -0.218 0.000 2.653 102 L HA 0.438 4.778 4.340 -0.000 0.000 0.231 102 L C 2.507 179.332 176.870 -0.075 0.000 1.153 102 L CA -0.074 54.638 54.840 -0.214 0.000 0.933 102 L CB -0.310 41.535 42.059 -0.357 0.000 1.175 102 L HN 0.366 nan 8.230 nan 0.000 0.473 103 G N 0.574 109.368 108.800 -0.010 0.000 2.422 103 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 103 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 103 G C 1.538 176.538 174.900 0.165 0.000 1.146 103 G CA 0.783 45.958 45.100 0.125 0.000 0.769 103 G HN 0.448 nan 8.290 nan 0.000 0.547 104 G N 1.146 109.983 108.800 0.061 0.000 2.545 104 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 104 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 104 G C 1.693 176.608 174.900 0.025 0.000 1.218 104 G CA 1.104 46.226 45.100 0.036 0.000 0.787 104 G HN 0.299 nan 8.290 nan 0.000 0.571 105 L N -0.704 120.516 121.223 -0.005 0.000 2.012 105 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 105 L C 2.384 179.251 176.870 -0.005 0.000 1.073 105 L CA 1.330 56.149 54.840 -0.035 0.000 0.748 105 L CB -1.120 40.876 42.059 -0.106 0.000 0.891 105 L HN 0.547 nan 8.230 nan 0.000 0.431 106 W N 0.186 121.391 121.300 -0.159 0.000 2.335 106 W HA -0.233 4.427 4.660 -0.000 0.000 0.311 106 W C 2.747 179.247 176.519 -0.032 0.000 1.213 106 W CA 2.005 59.290 57.345 -0.100 0.000 1.274 106 W CB -0.478 28.954 29.460 -0.047 0.000 1.148 106 W HN 0.057 nan 8.180 nan 0.000 0.498 107 S N -0.054 115.609 115.700 -0.060 0.000 2.387 107 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 107 S C 1.710 176.162 174.600 -0.248 0.000 1.035 107 S CA 1.752 59.803 58.200 -0.249 0.000 1.014 107 S CB -0.724 62.452 63.200 -0.041 0.000 0.836 107 S HN 0.255 nan 8.310 nan 0.000 0.466 108 S N -0.024 115.588 115.700 -0.148 0.000 2.603 108 S HA 0.325 4.795 4.470 -0.000 0.000 0.220 108 S C 1.541 176.064 174.600 -0.129 0.000 0.967 108 S CA 0.462 58.593 58.200 -0.116 0.000 0.920 108 S CB 0.013 63.174 63.200 -0.065 0.000 0.773 108 S HN 0.751 nan 8.310 nan 0.000 0.529 109 G N 1.859 110.547 108.800 -0.188 0.000 2.166 109 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 109 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 109 G C 0.679 175.534 174.900 -0.076 0.000 0.986 109 G CA 0.810 45.821 45.100 -0.148 0.000 0.683 109 G HN 0.477 nan 8.290 nan 0.000 0.527 110 K N -0.318 120.041 120.400 -0.069 0.000 2.476 110 K HA 0.547 4.867 4.320 -0.000 0.000 0.196 110 K C 1.863 178.436 176.600 -0.045 0.000 1.025 110 K CA 0.192 56.453 56.287 -0.044 0.000 1.138 110 K CB -0.115 32.362 32.500 -0.039 0.000 0.860 110 K HN 0.460 nan 8.250 nan 0.000 0.515 111 L N -0.373 120.821 121.223 -0.048 0.000 2.731 111 L HA 0.371 4.711 4.340 -0.000 0.000 0.240 111 L C 0.392 177.302 176.870 0.066 0.000 1.120 111 L CA -0.459 54.346 54.840 -0.058 0.000 0.913 111 L CB 0.362 42.258 42.059 -0.270 0.000 1.213 111 L HN 0.049 nan 8.230 nan 0.000 0.515 112 A N 0.317 123.179 122.820 0.070 0.000 2.445 112 A HA 0.190 4.510 4.320 -0.000 0.000 0.242 112 A C 0.809 178.439 177.584 0.076 0.000 1.075 112 A CA 0.171 52.266 52.037 0.096 0.000 0.777 112 A CB 0.065 19.098 19.000 0.055 0.000 1.013 112 A HN 0.562 nan 8.150 nan 0.000 0.493 113 N N -0.984 117.770 118.700 0.089 0.000 2.965 113 N HA -0.138 4.602 4.740 -0.000 0.000 0.232 113 N C -0.415 175.137 175.510 0.070 0.000 0.913 113 N CA 1.779 54.869 53.050 0.067 0.000 0.981 113 N CB -1.374 37.136 38.487 0.038 0.000 1.077 113 N HN 0.836 nan 8.380 nan 0.000 0.589 114 K N 1.551 122.009 120.400 0.097 0.000 2.237 114 K HA 0.286 4.606 4.320 -0.000 0.000 0.270 114 K C 0.970 177.658 176.600 0.147 0.000 1.015 114 K CA 0.054 56.403 56.287 0.103 0.000 0.949 114 K CB 0.613 33.183 32.500 0.117 0.000 0.976 114 K HN 0.209 nan 8.250 nan 0.000 0.472 115 T N -0.886 113.743 114.554 0.125 0.000 2.904 115 T HA 0.431 4.780 4.350 -0.000 0.000 0.290 115 T C -0.564 174.275 174.700 0.231 0.000 1.018 115 T CA -0.604 61.585 62.100 0.149 0.000 1.075 115 T CB 0.370 69.289 68.868 0.085 0.000 0.986 115 T HN 0.457 nan 8.240 nan 0.000 0.523 116 F N 1.745 121.737 119.950 0.071 0.000 2.573 116 F HA 0.563 5.090 4.527 -0.000 0.000 0.316 116 F C -0.449 175.411 175.800 0.100 0.000 1.148 116 F CA -0.290 57.738 58.000 0.046 0.000 0.940 116 F CB 1.876 40.879 39.000 0.004 0.000 1.214 116 F HN 1.064 nan 8.300 nan 0.000 0.448 117 S N 4.446 119.782 115.700 -0.606 0.000 2.661 117 S HA 1.004 5.474 4.470 -0.000 0.000 0.285 117 S C -1.343 172.750 174.600 -0.844 0.000 1.138 117 S CA -0.365 57.591 58.200 -0.407 0.000 0.855 117 S CB 1.764 64.926 63.200 -0.064 0.000 1.136 117 S HN 1.341 nan 8.310 nan 0.000 0.484 118 A N 1.016 123.543 122.820 -0.490 0.000 2.515 118 A HA 0.891 5.211 4.320 -0.000 0.000 0.296 118 A C -0.945 176.584 177.584 -0.093 0.000 1.094 118 A CA -0.971 50.843 52.037 -0.371 0.000 0.718 118 A CB 1.480 20.194 19.000 -0.477 0.000 1.307 118 A HN 0.892 nan 8.150 nan 0.000 0.408 119 M N 0.311 119.895 119.600 -0.027 0.000 2.593 119 M HA 0.655 5.135 4.480 -0.000 0.000 0.290 119 M C -0.501 175.824 176.300 0.042 0.000 1.244 119 M CA -0.505 54.806 55.300 0.018 0.000 0.857 119 M CB 2.616 35.221 32.600 0.009 0.000 1.738 119 M HN 0.728 nan 8.290 nan 0.000 0.461 120 T N 0.439 115.018 114.554 0.041 0.000 2.883 120 T HA 0.738 5.088 4.350 -0.000 0.000 0.301 120 T C -1.469 173.246 174.700 0.025 0.000 1.158 120 T CA -0.544 61.582 62.100 0.044 0.000 1.007 120 T CB 1.606 70.506 68.868 0.053 0.000 1.186 120 T HN 0.791 nan 8.240 nan 0.000 0.499 121 S N 1.156 116.867 115.700 0.018 0.000 2.566 121 S HA 0.974 5.444 4.470 -0.000 0.000 0.298 121 S C -0.843 173.750 174.600 -0.011 0.000 1.083 121 S CA -0.807 57.392 58.200 -0.003 0.000 0.978 121 S CB 1.786 64.977 63.200 -0.014 0.000 1.073 121 S HN 1.392 nan 8.310 nan 0.000 0.491 122 A N 1.110 123.919 122.820 -0.019 0.000 2.572 122 A HA 0.497 4.817 4.320 -0.000 0.000 0.303 122 A C -0.116 177.455 177.584 -0.023 0.000 1.059 122 A CA -0.733 51.290 52.037 -0.024 0.000 0.788 122 A CB 0.651 19.647 19.000 -0.007 0.000 1.282 122 A HN 0.718 nan 8.150 nan 0.000 0.397 123 Q N 0.701 120.482 119.800 -0.031 0.000 2.369 123 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 123 Q C 0.401 176.396 176.000 -0.009 0.000 0.963 123 Q CA 1.004 56.793 55.803 -0.023 0.000 0.894 123 Q CB 0.152 28.872 28.738 -0.030 0.000 0.965 123 Q HN 0.698 nan 8.270 nan 0.000 0.475 124 N N -0.952 117.746 118.700 -0.003 0.000 2.335 124 N HA 0.139 4.879 4.740 -0.000 0.000 0.304 124 N C 0.320 175.837 175.510 0.013 0.000 1.135 124 N CA -0.208 52.846 53.050 0.008 0.000 0.817 124 N CB 2.236 40.732 38.487 0.016 0.000 1.294 124 N HN -0.169 nan 8.380 nan 0.000 0.497 125 V N 1.324 121.248 119.914 0.016 0.000 2.346 125 V HA -0.103 4.017 4.120 -0.000 0.000 0.244 125 V C 1.204 177.314 176.094 0.027 0.000 1.037 125 V CA 1.267 63.579 62.300 0.019 0.000 1.029 125 V CB -0.244 31.590 31.823 0.018 0.000 0.663 125 V HN 0.623 nan 8.190 nan 0.000 0.454 126 N N 0.554 119.272 118.700 0.030 0.000 2.279 126 N HA 0.122 4.862 4.740 -0.000 0.000 0.226 126 N C 1.003 176.539 175.510 0.043 0.000 1.126 126 N CA 0.535 53.608 53.050 0.039 0.000 0.846 126 N CB 0.852 39.361 38.487 0.036 0.000 1.050 126 N HN 0.469 nan 8.380 nan 0.000 0.502 127 G N -0.452 108.372 108.800 0.040 0.000 4.084 127 G HA2 0.426 4.386 3.960 -0.000 0.000 0.293 127 G HA3 0.426 4.386 3.960 -0.000 0.000 0.293 127 G C 0.958 175.887 174.900 0.048 0.000 1.303 127 G CA -0.046 45.080 45.100 0.044 0.000 1.289 127 G HN 0.246 nan 8.290 nan 0.000 0.609 128 G N -0.349 108.484 108.800 0.056 0.000 2.163 128 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.213 128 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.213 128 G C 1.009 175.945 174.900 0.060 0.000 0.991 128 G CA 0.459 45.595 45.100 0.061 0.000 0.653 128 G HN 0.512 nan 8.290 nan 0.000 0.518 129 Q N 0.086 119.922 119.800 0.060 0.000 2.002 129 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 129 Q C 2.331 178.395 176.000 0.106 0.000 0.988 129 Q CA 1.962 57.806 55.803 0.069 0.000 0.843 129 Q CB -0.200 28.575 28.738 0.061 0.000 0.908 129 Q HN 0.762 nan 8.270 nan 0.000 0.420 130 E N -0.061 120.222 120.200 0.140 0.000 2.097 130 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 130 E C 2.162 178.830 176.600 0.113 0.000 1.000 130 E CA 1.780 58.315 56.400 0.226 0.000 0.804 130 E CB -0.207 29.674 29.700 0.302 0.000 0.740 130 E HN 0.524 nan 8.360 nan 0.000 0.454 131 T N -1.454 113.144 114.554 0.074 0.000 2.867 131 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 131 T C 2.044 176.765 174.700 0.036 0.000 1.057 131 T CA 1.514 63.633 62.100 0.033 0.000 1.136 131 T CB -0.513 68.378 68.868 0.038 0.000 0.874 131 T HN -0.016 nan 8.240 nan 0.000 0.466 132 T N 2.536 117.123 114.554 0.055 0.000 2.708 132 T HA 0.093 4.442 4.350 -0.000 0.000 0.266 132 T C 1.902 176.638 174.700 0.059 0.000 1.037 132 T CA 1.294 63.426 62.100 0.053 0.000 1.146 132 T CB -0.522 68.378 68.868 0.053 0.000 0.865 132 T HN 0.300 nan 8.240 nan 0.000 0.435 133 L N 0.855 122.130 121.223 0.087 0.000 1.994 133 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 133 L C 2.963 179.922 176.870 0.148 0.000 1.071 133 L CA 1.591 56.502 54.840 0.118 0.000 0.745 133 L CB -0.695 41.511 42.059 0.246 0.000 0.892 133 L HN 0.326 nan 8.230 nan 0.000 0.431 134 Q N 0.128 119.971 119.800 0.071 0.000 2.096 134 Q HA -0.287 4.053 4.340 -0.000 0.000 0.208 134 Q C 2.134 178.156 176.000 0.038 0.000 0.993 134 Q CA 3.029 58.839 55.803 0.011 0.000 0.862 134 Q CB -0.190 28.478 28.738 -0.118 0.000 0.915 134 Q HN 0.649 nan 8.270 nan 0.000 0.416 135 T N -1.075 113.485 114.554 0.010 0.000 2.788 135 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 135 T C 1.910 176.583 174.700 -0.045 0.000 1.044 135 T CA 1.305 63.395 62.100 -0.018 0.000 1.139 135 T CB -0.387 68.475 68.868 -0.010 0.000 0.867 135 T HN 0.311 nan 8.240 nan 0.000 0.454 136 L N -1.020 120.192 121.223 -0.019 0.000 2.056 136 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 136 L C 2.698 179.440 176.870 -0.213 0.000 1.078 136 L CA 1.343 56.155 54.840 -0.046 0.000 0.749 136 L CB -0.593 41.509 42.059 0.072 0.000 0.901 136 L HN 0.184 nan 8.230 nan 0.000 0.433 137 Y N -1.071 119.225 120.300 -0.007 0.000 2.224 137 Y HA -0.235 4.315 4.550 -0.000 0.000 0.289 137 Y C 2.630 178.369 175.900 -0.269 0.000 1.146 137 Y CA 0.970 59.006 58.100 -0.106 0.000 1.182 137 Y CB -0.316 38.137 38.460 -0.012 0.000 0.983 137 Y HN 0.096 nan 8.280 nan 0.000 0.524 138 M N -0.624 118.942 119.600 -0.057 0.000 2.080 138 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 138 M C 2.112 178.293 176.300 -0.197 0.000 1.068 138 M CA 1.800 57.045 55.300 -0.091 0.000 1.109 138 M CB -1.762 30.805 32.600 -0.056 0.000 1.342 138 M HN 0.172 nan 8.290 nan 0.000 0.405 139 T N 1.307 115.631 114.554 -0.383 0.000 2.665 139 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 139 T C 1.879 175.874 174.700 -1.176 0.000 1.035 139 T CA 1.883 63.584 62.100 -0.664 0.000 1.151 139 T CB -0.438 68.076 68.868 -0.591 0.000 0.862 139 T HN 0.514 nan 8.240 nan 0.000 0.438 140 A N 1.263 123.279 122.820 -1.340 0.000 1.972 140 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 140 A C 2.326 179.494 177.584 -0.693 0.000 1.169 140 A CA 1.322 52.417 52.037 -1.570 0.000 0.635 140 A CB -0.672 17.248 19.000 -1.799 0.000 0.810 140 A HN 0.475 nan 8.150 nan 0.000 0.446 141 M N -1.289 118.078 119.600 -0.389 0.000 2.213 141 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 141 M C 1.901 178.147 176.300 -0.090 0.000 1.062 141 M CA 1.242 56.446 55.300 -0.160 0.000 1.105 141 M CB -0.711 31.820 32.600 -0.116 0.000 1.385 141 M HN 0.525 nan 8.290 nan 0.000 0.417 142 H N -1.275 117.664 119.070 -0.219 0.000 2.456 142 H HA -0.152 4.404 4.556 -0.000 0.000 0.296 142 H C 1.400 176.943 175.328 0.357 0.000 1.079 142 H CA 1.119 57.163 56.048 -0.006 0.000 1.322 142 H CB 0.062 29.704 29.762 -0.200 0.000 1.388 142 H HN 0.529 nan 8.280 nan 0.000 0.538 143 W N 0.222 121.636 121.300 0.189 0.000 3.047 143 W HA 0.221 4.881 4.660 -0.000 0.000 0.250 143 W C 1.384 177.983 176.519 0.133 0.000 1.314 143 W CA 0.669 58.151 57.345 0.228 0.000 1.540 143 W CB -0.652 28.856 29.460 0.080 0.000 1.127 143 W HN 0.190 nan 8.180 nan 0.000 0.679 144 G N 0.970 109.925 108.800 0.257 0.000 2.295 144 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.287 144 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.287 144 G C 0.519 175.507 174.900 0.147 0.000 1.055 144 G CA 0.087 45.275 45.100 0.147 0.000 0.922 144 G HN 0.461 nan 8.290 nan 0.000 0.503 145 A N -1.067 121.846 122.820 0.154 0.000 2.313 145 A HA 0.748 5.068 4.320 -0.000 0.000 0.261 145 A C 0.562 178.212 177.584 0.110 0.000 1.090 145 A CA 0.039 52.169 52.037 0.156 0.000 0.807 145 A CB 1.150 20.253 19.000 0.172 0.000 1.055 145 A HN 1.189 nan 8.150 nan 0.000 0.492 146 V N 2.232 122.223 119.914 0.129 0.000 2.364 146 V HA 0.252 4.371 4.120 -0.000 0.000 0.272 146 V C -0.158 176.025 176.094 0.148 0.000 1.036 146 V CA -0.079 62.284 62.300 0.104 0.000 0.880 146 V CB 0.520 32.392 31.823 0.082 0.000 0.991 146 V HN 0.619 nan 8.190 nan 0.000 0.460 147 L N 5.228 126.532 121.223 0.136 0.000 2.276 147 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 147 L C 0.601 177.542 176.870 0.119 0.000 1.061 147 L CA -0.209 54.755 54.840 0.208 0.000 0.807 147 L CB 1.362 43.526 42.059 0.175 0.000 1.177 147 L HN 0.750 nan 8.230 nan 0.000 0.429 148 T N -0.155 114.490 114.554 0.151 0.000 3.444 148 T HA 0.354 4.704 4.350 -0.000 0.000 0.265 148 T C -2.205 172.532 174.700 0.062 0.000 1.537 148 T CA -1.661 60.481 62.100 0.069 0.000 1.530 148 T CB 0.237 69.133 68.868 0.046 0.000 0.958 148 T HN 0.274 nan 8.240 nan 0.000 0.684 149 P HA 0.243 nan 4.420 nan 0.000 0.272 149 P C -1.815 175.474 177.300 -0.018 0.000 1.230 149 P CA -1.282 61.833 63.100 0.024 0.000 0.788 149 P CB 0.951 32.576 31.700 -0.125 0.000 0.949 150 P HA -0.096 nan 4.420 nan 0.000 0.219 150 P C 1.062 178.334 177.300 -0.046 0.000 1.150 150 P CA 1.408 64.482 63.100 -0.043 0.000 0.814 150 P CB -0.367 31.320 31.700 -0.022 0.000 0.787 151 G N 0.711 109.427 108.800 -0.141 0.000 2.574 151 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.282 151 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.282 151 G C -0.293 174.387 174.900 -0.367 0.000 1.257 151 G CA 0.313 45.284 45.100 -0.216 0.000 0.956 151 G HN 0.293 nan 8.290 nan 0.000 0.560 152 Y N 1.414 121.644 120.300 -0.116 0.000 2.801 152 Y HA 0.367 4.917 4.550 -0.000 0.000 0.318 152 Y C 2.408 178.312 175.900 0.006 0.000 1.073 152 Y CA 0.682 58.667 58.100 -0.193 0.000 1.360 152 Y CB 0.134 38.350 38.460 -0.407 0.000 1.220 152 Y HN 0.668 nan 8.280 nan 0.000 0.536 153 T N -3.177 111.478 114.554 0.169 0.000 3.227 153 T HA -0.045 4.305 4.350 -0.000 0.000 0.257 153 T C 0.181 174.928 174.700 0.078 0.000 1.162 153 T CA 0.454 62.679 62.100 0.208 0.000 1.051 153 T CB 0.123 69.159 68.868 0.279 0.000 0.953 153 T HN 0.275 nan 8.240 nan 0.000 0.535 154 D N -0.187 120.169 120.400 -0.074 0.000 2.655 154 D HA 0.111 4.751 4.640 -0.000 0.000 0.229 154 D C 0.244 176.582 176.300 0.064 0.000 1.229 154 D CA -0.487 53.384 54.000 -0.215 0.000 0.807 154 D CB 2.107 42.411 40.800 -0.827 0.000 1.514 154 D HN 0.106 nan 8.370 nan 0.000 0.444 155 E N 1.299 121.556 120.200 0.095 0.000 2.204 155 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 155 E C 1.653 178.378 176.600 0.208 0.000 0.990 155 E CA 0.728 57.251 56.400 0.205 0.000 0.821 155 E CB 0.354 30.069 29.700 0.026 0.000 0.750 155 E HN 0.243 nan 8.360 nan 0.000 0.477 156 V N 1.019 120.971 119.914 0.063 0.000 2.490 156 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 156 V C 2.040 178.175 176.094 0.068 0.000 1.061 156 V CA 1.181 63.508 62.300 0.045 0.000 1.064 156 V CB -0.304 31.513 31.823 -0.011 0.000 0.670 156 V HN 0.323 nan 8.190 nan 0.000 0.461 157 I N -0.315 120.284 120.570 0.049 0.000 2.179 157 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 157 I C 2.404 178.529 176.117 0.013 0.000 1.088 157 I CA 1.838 63.119 61.300 -0.033 0.000 1.357 157 I CB -1.715 36.180 38.000 -0.175 0.000 1.051 157 I HN 0.299 nan 8.210 nan 0.000 0.409 158 F N 1.545 121.570 119.950 0.125 0.000 2.115 158 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 158 F C 2.563 178.397 175.800 0.058 0.000 1.092 158 F CA 1.764 59.839 58.000 0.125 0.000 1.245 158 F CB -0.665 38.376 39.000 0.070 0.000 0.995 158 F HN 0.077 nan 8.300 nan 0.000 0.481 159 K N -0.073 120.459 120.400 0.219 0.000 2.057 159 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 159 K C 1.943 178.587 176.600 0.073 0.000 1.050 159 K CA 1.591 57.949 56.287 0.118 0.000 0.935 159 K CB -0.442 32.106 32.500 0.080 0.000 0.715 159 K HN 0.275 nan 8.250 nan 0.000 0.439 160 S N -0.609 115.123 115.700 0.053 0.000 2.660 160 S HA 0.119 4.589 4.470 -0.000 0.000 0.223 160 S C 1.233 175.842 174.600 0.015 0.000 0.963 160 S CA 0.425 58.638 58.200 0.023 0.000 0.932 160 S CB 0.264 63.468 63.200 0.007 0.000 0.775 160 S HN 0.492 nan 8.310 nan 0.000 0.531 161 G N 0.253 109.071 108.800 0.030 0.000 2.255 161 G HA2 0.145 4.105 3.960 -0.000 0.000 0.196 161 G HA3 0.145 4.105 3.960 -0.000 0.000 0.196 161 G C 0.740 175.650 174.900 0.017 0.000 0.998 161 G CA -0.143 44.970 45.100 0.023 0.000 0.656 161 G HN 1.780 nan 8.290 nan 0.000 0.490 162 G N -0.069 108.728 108.800 -0.005 0.000 2.385 162 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.294 162 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.294 162 G C -0.306 174.477 174.900 -0.195 0.000 1.070 162 G CA 0.636 45.716 45.100 -0.033 0.000 1.172 162 G HN 1.278 nan 8.290 nan 0.000 0.516 163 N N 1.119 119.646 118.700 -0.289 0.000 2.546 163 N HA 0.397 5.137 4.740 -0.000 0.000 0.238 163 N C -0.636 174.559 175.510 -0.524 0.000 0.984 163 N CA -2.045 50.793 53.050 -0.354 0.000 0.935 163 N CB 1.733 40.124 38.487 -0.160 0.000 1.122 163 N HN 0.184 nan 8.380 nan 0.000 0.510 164 P HA -0.056 nan 4.420 nan 0.000 0.229 164 P C 0.726 177.817 177.300 -0.349 0.000 1.160 164 P CA 0.923 63.564 63.100 -0.764 0.000 0.777 164 P CB 0.116 31.283 31.700 -0.887 0.000 0.814 165 Y N 0.315 120.529 120.300 -0.143 0.000 2.314 165 Y HA 0.237 4.787 4.550 -0.000 0.000 0.293 165 Y C 1.630 177.596 175.900 0.109 0.000 1.129 165 Y CA 0.174 58.254 58.100 -0.034 0.000 1.201 165 Y CB -0.111 38.379 38.460 0.051 0.000 0.999 165 Y HN 0.032 nan 8.280 nan 0.000 0.541 166 G N -0.891 108.002 108.800 0.155 0.000 2.340 166 G HA2 0.435 4.395 3.960 -0.000 0.000 0.298 166 G HA3 0.435 4.395 3.960 -0.000 0.000 0.298 166 G C -1.722 173.204 174.900 0.042 0.000 1.498 166 G CA -0.710 44.464 45.100 0.122 0.000 0.847 166 G HN 0.206 nan 8.290 nan 0.000 0.594 167 A N 0.192 123.025 122.820 0.020 0.000 2.520 167 A HA 0.624 4.944 4.320 -0.000 0.000 0.245 167 A C 0.868 178.460 177.584 0.013 0.000 1.072 167 A CA 0.852 52.891 52.037 0.002 0.000 0.761 167 A CB -0.083 18.915 19.000 -0.004 0.000 1.004 167 A HN 2.216 nan 8.150 nan 0.000 0.499 168 S N 1.590 117.293 115.700 0.005 0.000 2.733 168 S HA 0.585 5.055 4.470 -0.000 0.000 0.294 168 S C -0.833 173.768 174.600 0.001 0.000 1.149 168 S CA -0.664 57.544 58.200 0.012 0.000 1.034 168 S CB 1.078 64.294 63.200 0.028 0.000 1.015 168 S HN 0.702 nan 8.310 nan 0.000 0.486 169 V N 2.792 122.704 119.914 -0.003 0.000 2.483 169 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 169 V C 0.390 176.479 176.094 -0.009 0.000 1.035 169 V CA -0.583 61.711 62.300 -0.010 0.000 0.896 169 V CB 1.854 33.665 31.823 -0.020 0.000 0.986 169 V HN 0.970 nan 8.190 nan 0.000 0.447 170 T N 4.507 119.056 114.554 -0.008 0.000 2.727 170 T HA 0.373 4.723 4.350 -0.000 0.000 0.295 170 T C 0.449 175.140 174.700 -0.016 0.000 0.915 170 T CA -0.019 62.076 62.100 -0.009 0.000 1.066 170 T CB 0.693 69.559 68.868 -0.003 0.000 0.891 170 T HN 0.910 nan 8.240 nan 0.000 0.516 171 A N 4.540 127.347 122.820 -0.022 0.000 2.444 171 A HA 0.328 4.647 4.320 -0.000 0.000 0.287 171 A C 1.087 178.656 177.584 -0.026 0.000 1.195 171 A CA -0.637 51.381 52.037 -0.030 0.000 0.858 171 A CB -0.205 18.769 19.000 -0.044 0.000 1.117 171 A HN 0.850 nan 8.150 nan 0.000 0.521 172 N N 2.210 120.897 118.700 -0.022 0.000 2.232 172 N HA 0.228 4.968 4.740 -0.000 0.000 0.240 172 N C 0.842 176.344 175.510 -0.013 0.000 1.307 172 N CA 0.720 53.761 53.050 -0.015 0.000 0.859 172 N CB 0.090 38.571 38.487 -0.010 0.000 1.260 172 N HN 1.208 nan 8.380 nan 0.000 0.501 173 G N 0.635 109.425 108.800 -0.017 0.000 2.550 173 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.233 173 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.233 173 G C 0.068 174.961 174.900 -0.011 0.000 1.170 173 G CA 0.580 45.673 45.100 -0.012 0.000 0.693 173 G HN 0.654 nan 8.290 nan 0.000 0.512 174 Q N 3.105 122.898 119.800 -0.012 0.000 2.361 174 Q HA 0.482 4.822 4.340 -0.000 0.000 0.276 174 Q C -1.305 174.683 176.000 -0.020 0.000 1.022 174 Q CA -0.821 54.975 55.803 -0.013 0.000 0.898 174 Q CB 0.620 29.352 28.738 -0.011 0.000 1.246 174 Q HN 0.489 nan 8.270 nan 0.000 0.410 175 P HA -0.036 nan 4.420 nan 0.000 0.272 175 P C -0.907 176.373 177.300 -0.034 0.000 1.254 175 P CA -0.411 62.670 63.100 -0.032 0.000 0.795 175 P CB 0.523 32.204 31.700 -0.032 0.000 1.022 176 L N 0.246 121.442 121.223 -0.044 0.000 2.410 176 L HA 0.106 4.446 4.340 -0.000 0.000 0.273 176 L C 0.665 177.516 176.870 -0.033 0.000 1.144 176 L CA 0.279 55.094 54.840 -0.043 0.000 0.863 176 L CB -0.742 41.282 42.059 -0.058 0.000 1.140 176 L HN 0.223 nan 8.230 nan 0.000 0.463 177 L N 2.485 123.693 121.223 -0.024 0.000 2.473 177 L HA 0.075 4.415 4.340 -0.000 0.000 0.268 177 L C 1.540 178.400 176.870 -0.017 0.000 1.215 177 L CA -0.278 54.551 54.840 -0.017 0.000 0.823 177 L CB 0.247 42.300 42.059 -0.011 0.000 1.099 177 L HN 0.594 nan 8.230 nan 0.000 0.483 178 E N 1.543 121.735 120.200 -0.013 0.000 2.110 178 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 178 E C 1.649 178.245 176.600 -0.006 0.000 0.988 178 E CA 1.695 58.089 56.400 -0.011 0.000 0.804 178 E CB -0.098 29.597 29.700 -0.008 0.000 0.745 178 E HN 0.645 nan 8.360 nan 0.000 0.458 179 N N -0.600 118.099 118.700 -0.002 0.000 2.149 179 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 179 N C 1.014 176.526 175.510 0.003 0.000 1.019 179 N CA 1.366 54.420 53.050 0.005 0.000 0.857 179 N CB 0.030 38.523 38.487 0.010 0.000 0.997 179 N HN 0.144 nan 8.380 nan 0.000 0.426 180 D N 0.148 120.545 120.400 -0.005 0.000 2.162 180 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 180 D C 1.946 178.238 176.300 -0.013 0.000 0.967 180 D CA 0.669 54.663 54.000 -0.010 0.000 0.840 180 D CB -0.110 40.680 40.800 -0.017 0.000 0.972 180 D HN 0.293 nan 8.370 nan 0.000 0.482 181 R N 0.852 121.341 120.500 -0.018 0.000 2.105 181 R HA -0.052 4.288 4.340 -0.000 0.000 0.239 181 R C 2.213 178.510 176.300 -0.005 0.000 1.135 181 R CA 1.317 57.404 56.100 -0.022 0.000 0.967 181 R CB -0.223 30.060 30.300 -0.028 0.000 0.861 181 R HN 0.088 nan 8.270 nan 0.000 0.442 182 A N 1.018 123.841 122.820 0.005 0.000 1.929 182 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 182 A C 2.247 179.859 177.584 0.047 0.000 1.176 182 A CA 1.543 53.593 52.037 0.022 0.000 0.628 182 A CB -0.442 18.567 19.000 0.015 0.000 0.816 182 A HN 0.420 nan 8.150 nan 0.000 0.444 183 S N 0.256 115.978 115.700 0.036 0.000 2.382 183 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 183 S C 1.852 176.487 174.600 0.058 0.000 1.027 183 S CA 1.456 59.688 58.200 0.055 0.000 0.991 183 S CB -0.737 62.475 63.200 0.020 0.000 0.823 183 S HN 0.455 nan 8.310 nan 0.000 0.469 184 I N 1.714 122.297 120.570 0.022 0.000 2.252 184 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 184 I C 3.099 179.222 176.117 0.009 0.000 1.102 184 I CA 1.218 62.520 61.300 0.003 0.000 1.385 184 I CB -0.303 37.684 38.000 -0.022 0.000 1.064 184 I HN 0.232 nan 8.210 nan 0.000 0.414 185 R N -0.349 120.165 120.500 0.023 0.000 2.083 185 R HA -0.248 4.091 4.340 -0.000 0.000 0.237 185 R C 2.417 178.749 176.300 0.055 0.000 1.137 185 R CA 1.972 58.089 56.100 0.029 0.000 0.951 185 R CB -0.774 29.546 30.300 0.033 0.000 0.851 185 R HN 0.414 nan 8.270 nan 0.000 0.434 186 H N 0.991 120.057 119.070 -0.006 0.000 2.319 186 H HA -0.162 4.393 4.556 -0.000 0.000 0.299 186 H C 2.184 177.510 175.328 -0.004 0.000 1.092 186 H CA 2.219 58.267 56.048 -0.001 0.000 1.302 186 H CB -0.160 29.603 29.762 0.002 0.000 1.373 186 H HN 0.207 nan 8.280 nan 0.000 0.497 187 Q N -0.203 119.523 119.800 -0.123 0.000 2.096 187 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 187 Q C 2.210 178.125 176.000 -0.142 0.000 0.982 187 Q CA 2.169 57.869 55.803 -0.171 0.000 0.850 187 Q CB -0.011 28.693 28.738 -0.057 0.000 0.901 187 Q HN 0.435 nan 8.270 nan 0.000 0.422 188 V N 0.437 120.301 119.914 -0.083 0.000 2.346 188 V HA -0.194 3.925 4.120 -0.000 0.000 0.244 188 V C 2.452 178.511 176.094 -0.058 0.000 1.037 188 V CA 1.888 64.156 62.300 -0.054 0.000 1.029 188 V CB -0.703 31.105 31.823 -0.025 0.000 0.663 188 V HN 0.377 nan 8.190 nan 0.000 0.454 189 R N 0.278 120.743 120.500 -0.058 0.000 2.115 189 R HA -0.278 4.062 4.340 -0.000 0.000 0.239 189 R C 2.527 178.781 176.300 -0.077 0.000 1.133 189 R CA 2.524 58.597 56.100 -0.045 0.000 0.935 189 R CB -0.380 29.913 30.300 -0.011 0.000 0.853 189 R HN 0.400 nan 8.270 nan 0.000 0.433 190 R N 0.259 120.655 120.500 -0.174 0.000 2.091 190 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 190 R C 2.436 178.679 176.300 -0.096 0.000 1.136 190 R CA 2.268 58.262 56.100 -0.178 0.000 0.959 190 R CB -0.249 29.829 30.300 -0.369 0.000 0.856 190 R HN 0.435 nan 8.270 nan 0.000 0.437 191 Q N -0.167 119.580 119.800 -0.087 0.000 2.123 191 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 191 Q C 1.955 177.941 176.000 -0.024 0.000 0.966 191 Q CA 1.577 57.354 55.803 -0.042 0.000 0.845 191 Q CB 0.159 28.875 28.738 -0.035 0.000 0.907 191 Q HN 0.286 nan 8.270 nan 0.000 0.439 192 V N 1.293 121.191 119.914 -0.026 0.000 2.287 192 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 192 V C 2.018 178.104 176.094 -0.014 0.000 1.053 192 V CA 2.321 64.612 62.300 -0.015 0.000 1.027 192 V CB -0.564 31.253 31.823 -0.009 0.000 0.646 192 V HN 0.425 nan 8.190 nan 0.000 0.447 193 E N -0.107 120.084 120.200 -0.015 0.000 2.031 193 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 193 E C 2.230 178.827 176.600 -0.006 0.000 0.994 193 E CA 1.462 57.857 56.400 -0.008 0.000 0.800 193 E CB -0.266 29.431 29.700 -0.006 0.000 0.752 193 E HN 0.485 nan 8.360 nan 0.000 0.447 194 L N 0.650 121.868 121.223 -0.008 0.000 2.042 194 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 194 L C 2.555 179.426 176.870 0.001 0.000 1.076 194 L CA 1.421 56.261 54.840 -0.001 0.000 0.749 194 L CB -0.695 41.364 42.059 0.000 0.000 0.893 194 L HN 0.225 nan 8.230 nan 0.000 0.432 195 T N -0.305 114.248 114.554 -0.002 0.000 2.777 195 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 195 T C 2.048 176.741 174.700 -0.012 0.000 1.040 195 T CA 1.213 63.310 62.100 -0.005 0.000 1.141 195 T CB -0.314 68.548 68.868 -0.010 0.000 0.868 195 T HN 0.445 nan 8.240 nan 0.000 0.444 196 A N 1.968 124.780 122.820 -0.013 0.000 1.908 196 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 196 A C 2.282 179.860 177.584 -0.008 0.000 1.181 196 A CA 1.695 53.724 52.037 -0.014 0.000 0.627 196 A CB -0.510 18.484 19.000 -0.010 0.000 0.818 196 A HN 0.458 nan 8.150 nan 0.000 0.445 197 K N -0.607 119.790 120.400 -0.004 0.000 2.009 197 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 197 K C 2.005 178.605 176.600 -0.000 0.000 1.049 197 K CA 1.507 57.794 56.287 -0.000 0.000 0.929 197 K CB -0.464 32.038 32.500 0.003 0.000 0.714 197 K HN 0.477 nan 8.250 nan 0.000 0.440 198 L N 1.205 122.428 121.223 0.001 0.000 2.043 198 L HA -0.257 4.082 4.340 -0.000 0.000 0.212 198 L C 2.279 179.147 176.870 -0.003 0.000 1.075 198 L CA 1.377 56.219 54.840 0.002 0.000 0.752 198 L CB -0.198 41.865 42.059 0.007 0.000 0.891 198 L HN 0.256 nan 8.230 nan 0.000 0.432 199 L N -0.436 120.782 121.223 -0.009 0.000 2.027 199 L HA -0.227 4.113 4.340 -0.000 0.000 0.206 199 L C 2.709 179.572 176.870 -0.012 0.000 1.074 199 L CA 1.786 56.617 54.840 -0.016 0.000 0.745 199 L CB -0.647 41.396 42.059 -0.027 0.000 0.898 199 L HN 0.402 nan 8.230 nan 0.000 0.433 200 E N 0.145 120.339 120.200 -0.009 0.000 2.107 200 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 200 E C 2.175 178.773 176.600 -0.003 0.000 0.982 200 E CA 1.144 57.540 56.400 -0.006 0.000 0.809 200 E CB -0.560 29.137 29.700 -0.005 0.000 0.756 200 E HN 0.393 nan 8.360 nan 0.000 0.459 201 G N 1.157 109.956 108.800 -0.002 0.000 2.462 201 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 201 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 201 G C 1.519 176.418 174.900 -0.001 0.000 1.121 201 G CA 0.722 45.822 45.100 -0.000 0.000 0.758 201 G HN 0.442 nan 8.290 nan 0.000 0.559 202 G N -0.436 108.362 108.800 -0.003 0.000 2.838 202 G HA2 0.285 4.245 3.960 -0.000 0.000 0.210 202 G HA3 0.285 4.245 3.960 -0.000 0.000 0.210 202 G C 0.983 175.881 174.900 -0.005 0.000 1.153 202 G CA 0.512 45.610 45.100 -0.003 0.000 0.778 202 G HN 0.386 nan 8.290 nan 0.000 0.539 203 S N 0.000 115.697 115.700 -0.006 0.000 2.498 203 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 203 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 203 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517