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 1zjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITDRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 N N 0.320 119.017 118.700 -0.004 0.000 2.732 2 N HA -0.225 4.566 4.740 0.085 0.000 0.250 2 N C 0.838 176.331 175.510 -0.029 0.000 1.097 2 N CA 1.290 54.330 53.050 -0.018 0.000 0.812 2 N CB -1.038 37.442 38.487 -0.013 0.000 1.148 2 N HN 0.729 nan 8.380 nan 0.000 0.572 3 R N 0.126 120.610 120.500 -0.027 0.000 2.235 3 R HA 0.090 4.481 4.340 0.085 0.000 0.213 3 R C 0.527 176.775 176.300 -0.087 0.000 1.059 3 R CA 0.789 56.866 56.100 -0.039 0.000 0.997 3 R CB 0.079 30.372 30.300 -0.012 0.000 0.884 3 R HN 0.369 nan 8.270 nan 0.000 0.462 4 L N 1.010 122.164 121.223 -0.115 0.000 3.141 4 L HA 0.198 4.589 4.340 0.085 0.000 0.263 4 L C -0.434 176.361 176.870 -0.126 0.000 1.312 4 L CA -0.627 54.110 54.840 -0.172 0.000 1.012 4 L CB 0.377 42.260 42.059 -0.292 0.000 1.408 4 L HN -0.057 nan 8.230 nan 0.000 0.559 5 D N 1.350 121.699 120.400 -0.085 0.000 2.531 5 D HA 0.118 4.809 4.640 0.085 0.000 0.239 5 D C 1.449 177.709 176.300 -0.067 0.000 1.144 5 D CA 1.698 55.659 54.000 -0.064 0.000 0.869 5 D CB 1.010 41.784 40.800 -0.045 0.000 1.160 5 D HN 0.472 nan 8.370 nan 0.000 0.484 6 G N 3.433 112.196 108.800 -0.063 0.000 2.196 6 G HA2 -0.292 3.719 3.960 0.085 0.000 0.268 6 G HA3 -0.292 3.719 3.960 0.085 0.000 0.268 6 G C 0.441 175.301 174.900 -0.066 0.000 0.975 6 G CA 0.514 45.581 45.100 -0.054 0.000 0.648 6 G HN 0.540 nan 8.290 nan 0.000 0.538 7 K N -0.014 120.328 120.400 -0.096 0.000 2.258 7 K HA 0.518 4.889 4.320 0.085 0.000 0.264 7 K C 0.171 176.708 176.600 -0.106 0.000 1.007 7 K CA -0.234 55.990 56.287 -0.105 0.000 0.941 7 K CB 1.822 34.225 32.500 -0.162 0.000 0.966 7 K HN 0.188 nan 8.250 nan 0.000 0.480 8 V N 1.592 121.463 119.914 -0.072 0.000 2.443 8 V HA 0.444 4.615 4.120 0.085 0.000 0.293 8 V C -0.450 175.625 176.094 -0.032 0.000 1.021 8 V CA -0.973 61.287 62.300 -0.067 0.000 0.848 8 V CB 1.497 33.320 31.823 0.000 0.000 0.998 8 V HN 0.845 nan 8.190 nan 0.000 0.424 9 A N 6.049 128.859 122.820 -0.017 0.000 2.350 9 A HA 0.926 5.297 4.320 0.085 0.000 0.324 9 A C -0.804 176.789 177.584 0.015 0.000 1.118 9 A CA -0.594 51.479 52.037 0.061 0.000 0.783 9 A CB 1.078 20.234 19.000 0.261 0.000 1.236 9 A HN 0.756 nan 8.150 nan 0.000 0.457 10 I N 2.159 122.714 120.570 -0.024 0.000 2.377 10 I HA 0.391 4.612 4.170 0.085 0.000 0.293 10 I C -0.822 175.299 176.117 0.007 0.000 0.987 10 I CA -0.251 61.011 61.300 -0.063 0.000 1.185 10 I CB 1.517 39.393 38.000 -0.206 0.000 1.341 10 I HN 0.473 nan 8.210 nan 0.000 0.455 11 I N 5.382 125.948 120.570 -0.008 0.000 2.439 11 I HA 0.196 4.417 4.170 0.085 0.000 0.283 11 I C 0.308 176.432 176.117 0.011 0.000 1.023 11 I CA -0.536 60.754 61.300 -0.018 0.000 1.100 11 I CB 1.865 39.803 38.000 -0.102 0.000 1.238 11 I HN 0.558 nan 8.210 nan 0.000 0.445 12 T N 1.599 116.183 114.554 0.050 0.000 2.907 12 T HA 0.423 4.825 4.350 0.085 0.000 0.298 12 T C 1.111 175.833 174.700 0.037 0.000 1.017 12 T CA 0.145 62.276 62.100 0.050 0.000 1.118 12 T CB 1.432 70.362 68.868 0.104 0.000 0.948 12 T HN 1.043 nan 8.240 nan 0.000 0.531 13 G N 1.578 110.397 108.800 0.032 0.000 2.323 13 G HA2 -0.128 3.883 3.960 0.085 0.000 0.292 13 G HA3 -0.128 3.883 3.960 0.085 0.000 0.292 13 G C 0.744 175.657 174.900 0.022 0.000 1.040 13 G CA 0.020 45.136 45.100 0.027 0.000 0.942 13 G HN 1.487 nan 8.290 nan 0.000 0.506 14 G N -0.900 107.922 108.800 0.036 0.000 3.233 14 G HA2 0.336 4.347 3.960 0.085 0.000 0.227 14 G HA3 0.336 4.347 3.960 0.085 0.000 0.227 14 G C 1.355 176.267 174.900 0.019 0.000 1.175 14 G CA 1.443 46.549 45.100 0.010 0.000 0.781 14 G HN 1.199 nan 8.290 nan 0.000 0.542 15 T N -1.918 112.656 114.554 0.032 0.000 3.044 15 T HA 0.476 4.877 4.350 0.085 0.000 0.250 15 T C 0.536 175.229 174.700 -0.011 0.000 1.081 15 T CA -0.052 62.053 62.100 0.008 0.000 1.040 15 T CB 0.151 69.016 68.868 -0.006 0.000 0.962 15 T HN 0.057 nan 8.240 nan 0.000 0.506 16 L N -0.174 121.046 121.223 -0.006 0.000 2.424 16 L HA 0.647 5.038 4.340 0.085 0.000 0.258 16 L C 1.218 178.082 176.870 -0.009 0.000 0.995 16 L CA -0.700 54.136 54.840 -0.006 0.000 0.821 16 L CB 1.652 43.714 42.059 0.005 0.000 1.383 16 L HN 0.316 nan 8.230 nan 0.000 0.410 17 G N 1.168 109.963 108.800 -0.009 0.000 2.651 17 G HA2 -0.351 3.660 3.960 0.085 0.000 0.315 17 G HA3 -0.351 3.660 3.960 0.085 0.000 0.315 17 G C 0.858 175.747 174.900 -0.018 0.000 1.258 17 G CA 0.788 45.885 45.100 -0.005 0.000 1.002 17 G HN 0.632 nan 8.290 nan 0.000 0.551 18 I N 1.653 122.216 120.570 -0.012 0.000 2.163 18 I HA -0.118 4.103 4.170 0.085 0.000 0.243 18 I C 3.154 179.235 176.117 -0.060 0.000 1.085 18 I CA 2.086 63.370 61.300 -0.027 0.000 1.347 18 I CB -0.787 37.209 38.000 -0.006 0.000 1.044 18 I HN 0.628 nan 8.210 nan 0.000 0.408 19 G N 0.792 109.561 108.800 -0.051 0.000 2.440 19 G HA2 -0.273 3.738 3.960 0.085 0.000 0.218 19 G HA3 -0.273 3.738 3.960 0.085 0.000 0.218 19 G C 1.646 176.489 174.900 -0.096 0.000 1.154 19 G CA 0.717 45.771 45.100 -0.077 0.000 0.767 19 G HN 0.274 nan 8.290 nan 0.000 0.552 20 L N 1.291 122.476 121.223 -0.062 0.000 2.083 20 L HA 0.164 4.556 4.340 0.085 0.000 0.209 20 L C 3.012 179.833 176.870 -0.082 0.000 1.083 20 L CA 2.127 56.932 54.840 -0.059 0.000 0.752 20 L CB -0.634 41.403 42.059 -0.036 0.000 0.899 20 L HN 0.226 nan 8.230 nan 0.000 0.433 21 A N -0.330 122.436 122.820 -0.091 0.000 1.898 21 A HA -0.140 4.231 4.320 0.085 0.000 0.216 21 A C 2.237 179.723 177.584 -0.164 0.000 1.181 21 A CA 1.858 53.827 52.037 -0.113 0.000 0.620 21 A CB -0.819 18.117 19.000 -0.106 0.000 0.819 21 A HN 0.503 nan 8.150 nan 0.000 0.442 22 I N -0.014 120.427 120.570 -0.215 0.000 2.163 22 I HA -0.325 3.896 4.170 0.085 0.000 0.243 22 I C 2.985 178.829 176.117 -0.455 0.000 1.085 22 I CA 1.226 62.291 61.300 -0.391 0.000 1.347 22 I CB -0.431 37.273 38.000 -0.495 0.000 1.044 22 I HN 0.350 nan 8.210 nan 0.000 0.408 23 A N 0.348 122.984 122.820 -0.308 0.000 1.908 23 A HA -0.223 4.148 4.320 0.085 0.000 0.218 23 A C 2.398 179.951 177.584 -0.052 0.000 1.181 23 A CA 2.581 54.513 52.037 -0.175 0.000 0.627 23 A CB -1.158 17.785 19.000 -0.094 0.000 0.818 23 A HN 0.416 nan 8.150 nan 0.000 0.445 24 T N 0.079 114.599 114.554 -0.058 0.000 2.674 24 T HA -0.115 4.286 4.350 0.085 0.000 0.265 24 T C 1.959 176.667 174.700 0.013 0.000 1.039 24 T CA 1.569 63.656 62.100 -0.021 0.000 1.150 24 T CB -0.150 68.694 68.868 -0.039 0.000 0.864 24 T HN 0.343 nan 8.240 nan 0.000 0.427 25 K N 0.711 121.113 120.400 0.003 0.000 2.148 25 K HA 0.109 4.480 4.320 0.085 0.000 0.204 25 K C 2.018 178.745 176.600 0.211 0.000 1.050 25 K CA 0.945 57.269 56.287 0.062 0.000 0.942 25 K CB -0.734 31.746 32.500 -0.034 0.000 0.724 25 K HN 0.458 nan 8.250 nan 0.000 0.446 26 F N 0.799 120.719 119.950 -0.050 0.000 2.069 26 F HA -0.246 4.331 4.527 0.083 0.000 0.298 26 F C 2.456 178.224 175.800 -0.054 0.000 1.113 26 F CA 0.520 58.491 58.000 -0.047 0.000 1.214 26 F CB -0.320 38.647 39.000 -0.056 0.000 0.978 26 F HN -0.246 nan 8.300 nan 0.000 0.474 27 V N 0.190 120.187 119.914 0.138 0.000 2.332 27 V HA -0.314 3.857 4.120 0.085 0.000 0.248 27 V C 2.005 178.114 176.094 0.024 0.000 1.055 27 V CA 2.035 64.358 62.300 0.038 0.000 1.038 27 V CB -0.600 31.235 31.823 0.020 0.000 0.651 27 V HN 0.345 nan 8.190 nan 0.000 0.450 28 E N -0.341 119.884 120.200 0.043 0.000 2.118 28 E HA -0.205 4.197 4.350 0.085 0.000 0.195 28 E C 1.919 178.535 176.600 0.027 0.000 0.992 28 E CA 1.128 57.550 56.400 0.036 0.000 0.804 28 E CB -0.075 29.655 29.700 0.050 0.000 0.741 28 E HN 0.567 nan 8.360 nan 0.000 0.458 29 E N -0.762 119.453 120.200 0.025 0.000 2.476 29 E HA 0.029 4.430 4.350 0.085 0.000 0.191 29 E C 0.985 177.558 176.600 -0.045 0.000 1.064 29 E CA 0.579 56.974 56.400 -0.007 0.000 0.866 29 E CB 0.936 30.623 29.700 -0.021 0.000 0.952 29 E HN 0.409 nan 8.360 nan 0.000 0.492 30 G N 0.842 109.616 108.800 -0.042 0.000 2.179 30 G HA2 -0.252 3.759 3.960 0.085 0.000 0.220 30 G HA3 -0.252 3.759 3.960 0.085 0.000 0.220 30 G C 0.517 175.362 174.900 -0.092 0.000 0.990 30 G CA 0.025 45.090 45.100 -0.058 0.000 0.646 30 G HN 0.498 nan 8.290 nan 0.000 0.517 31 A N 0.295 123.049 122.820 -0.109 0.000 2.351 31 A HA 0.653 5.024 4.320 0.085 0.000 0.257 31 A C 0.513 177.989 177.584 -0.179 0.000 1.087 31 A CA 0.033 51.985 52.037 -0.142 0.000 0.798 31 A CB 0.526 19.439 19.000 -0.145 0.000 1.033 31 A HN 0.182 nan 8.150 nan 0.000 0.488 32 K N 0.673 120.892 120.400 -0.301 0.000 2.143 32 K HA 0.570 4.941 4.320 0.085 0.000 0.272 32 K C -0.933 175.347 176.600 -0.533 0.000 1.001 32 K CA -0.332 55.566 56.287 -0.648 0.000 0.915 32 K CB 1.517 33.350 32.500 -1.111 0.000 1.047 32 K HN 0.351 nan 8.250 nan 0.000 0.458 33 V N 3.010 122.622 119.914 -0.503 0.000 2.760 33 V HA 0.364 4.535 4.120 0.085 0.000 0.309 33 V C -0.827 175.312 176.094 0.076 0.000 1.077 33 V CA -0.954 61.274 62.300 -0.121 0.000 0.910 33 V CB 1.902 33.717 31.823 -0.013 0.000 1.008 33 V HN 0.712 nan 8.190 nan 0.000 0.424 34 M N 6.684 126.364 119.600 0.134 0.000 2.114 34 M HA 0.637 5.168 4.480 0.085 0.000 0.332 34 M C -0.710 175.633 176.300 0.072 0.000 1.014 34 M CA -0.356 55.037 55.300 0.154 0.000 0.956 34 M CB 1.014 33.661 32.600 0.079 0.000 1.551 34 M HN 0.657 nan 8.290 nan 0.000 0.427 35 I N 1.958 122.600 120.570 0.119 0.000 2.488 35 I HA 0.851 5.073 4.170 0.085 0.000 0.299 35 I C -0.297 175.917 176.117 0.162 0.000 0.984 35 I CA -0.499 60.877 61.300 0.127 0.000 1.250 35 I CB 1.758 39.849 38.000 0.152 0.000 1.389 35 I HN 0.741 nan 8.210 nan 0.000 0.488 36 T N 0.575 115.206 114.554 0.128 0.000 2.916 36 T HA 0.683 5.084 4.350 0.085 0.000 0.292 36 T C -0.998 173.830 174.700 0.213 0.000 1.055 36 T CA -0.537 61.628 62.100 0.108 0.000 1.009 36 T CB 2.236 71.125 68.868 0.036 0.000 1.118 36 T HN 0.808 nan 8.240 nan 0.000 0.497 37 D N -1.283 119.278 120.400 0.268 0.000 2.663 37 D HA 0.244 4.935 4.640 0.085 0.000 0.233 37 D C 1.005 177.351 176.300 0.077 0.000 1.240 37 D CA -0.763 53.333 54.000 0.161 0.000 0.774 37 D CB 1.906 42.827 40.800 0.202 0.000 1.443 37 D HN 0.699 nan 8.370 nan 0.000 0.441 38 R N 1.144 121.575 120.500 -0.115 0.000 2.148 38 R HA -0.030 4.361 4.340 0.085 0.000 0.227 38 R C 0.197 176.436 176.300 -0.103 0.000 1.103 38 R CA 0.813 56.806 56.100 -0.178 0.000 0.983 38 R CB -0.293 29.841 30.300 -0.277 0.000 0.874 38 R HN 0.354 nan 8.270 nan 0.000 0.451 39 H N 0.462 119.574 119.070 0.070 0.000 2.508 39 H HA 0.200 4.807 4.556 0.086 0.000 0.344 39 H C 0.766 176.154 175.328 0.100 0.000 1.192 39 H CA -0.270 55.809 56.048 0.051 0.000 1.290 39 H CB 1.933 31.694 29.762 -0.002 0.000 1.571 39 H HN 0.166 nan 8.280 nan 0.000 0.555 40 S N -0.700 115.111 115.700 0.185 0.000 2.506 40 S HA -0.101 4.421 4.470 0.085 0.000 0.219 40 S C 1.037 175.553 174.600 -0.140 0.000 1.031 40 S CA 0.148 58.378 58.200 0.049 0.000 0.911 40 S CB 0.025 63.301 63.200 0.127 0.000 0.812 40 S HN 0.715 nan 8.310 nan 0.000 0.497 41 D N 2.031 122.386 120.400 -0.076 0.000 2.354 41 D HA -0.085 4.606 4.640 0.085 0.000 0.216 41 D C 1.086 177.296 176.300 -0.150 0.000 0.970 41 D CA 0.932 54.868 54.000 -0.107 0.000 0.905 41 D CB -0.145 40.593 40.800 -0.104 0.000 0.903 41 D HN 0.480 nan 8.370 nan 0.000 0.508 42 V N -0.563 119.225 119.914 -0.210 0.000 3.346 42 V HA 0.332 4.503 4.120 0.085 0.000 0.309 42 V C 1.815 177.685 176.094 -0.373 0.000 1.457 42 V CA 0.175 62.351 62.300 -0.207 0.000 1.069 42 V CB 0.885 32.647 31.823 -0.102 0.000 0.944 42 V HN 0.315 nan 8.190 nan 0.000 0.449 43 G N 1.142 109.525 108.800 -0.694 0.000 2.729 43 G HA2 0.002 4.013 3.960 0.085 0.000 0.211 43 G HA3 0.002 4.013 3.960 0.085 0.000 0.211 43 G C 1.345 175.904 174.900 -0.568 0.000 1.182 43 G CA 0.793 45.121 45.100 -1.286 0.000 0.851 43 G HN 0.481 nan 8.290 nan 0.000 0.607 44 E N 1.662 121.643 120.200 -0.365 0.000 2.085 44 E HA -0.184 4.217 4.350 0.085 0.000 0.194 44 E C 2.080 178.636 176.600 -0.073 0.000 0.994 44 E CA 1.366 57.716 56.400 -0.083 0.000 0.801 44 E CB -0.573 29.111 29.700 -0.027 0.000 0.743 44 E HN 0.509 nan 8.360 nan 0.000 0.453 45 K N 1.027 121.359 120.400 -0.113 0.000 2.009 45 K HA -0.084 4.287 4.320 0.085 0.000 0.210 45 K C 2.268 178.830 176.600 -0.063 0.000 1.049 45 K CA 1.569 57.810 56.287 -0.077 0.000 0.929 45 K CB -0.238 32.211 32.500 -0.085 0.000 0.714 45 K HN 0.161 nan 8.250 nan 0.000 0.440 46 A N 0.971 123.736 122.820 -0.091 0.000 1.877 46 A HA -0.092 4.279 4.320 0.085 0.000 0.216 46 A C 2.338 179.909 177.584 -0.021 0.000 1.186 46 A CA 1.890 53.892 52.037 -0.058 0.000 0.620 46 A CB -0.906 18.050 19.000 -0.074 0.000 0.822 46 A HN 0.495 nan 8.150 nan 0.000 0.443 47 A N 0.032 122.849 122.820 -0.006 0.000 1.883 47 A HA -0.214 4.158 4.320 0.085 0.000 0.217 47 A C 2.080 179.686 177.584 0.037 0.000 1.186 47 A CA 2.539 54.608 52.037 0.053 0.000 0.624 47 A CB -0.464 18.607 19.000 0.119 0.000 0.822 47 A HN 0.458 nan 8.150 nan 0.000 0.444 48 K N 0.990 121.401 120.400 0.019 0.000 2.147 48 K HA -0.116 4.256 4.320 0.085 0.000 0.205 48 K C 2.107 178.713 176.600 0.009 0.000 1.049 48 K CA 2.008 58.306 56.287 0.017 0.000 0.936 48 K CB -0.529 31.975 32.500 0.006 0.000 0.722 48 K HN 0.556 nan 8.250 nan 0.000 0.446 49 S N -1.075 114.623 115.700 -0.002 0.000 2.447 49 S HA -0.053 4.468 4.470 0.085 0.000 0.233 49 S C 1.812 176.413 174.600 0.002 0.000 1.006 49 S CA 1.047 59.244 58.200 -0.004 0.000 0.957 49 S CB -0.219 62.973 63.200 -0.014 0.000 0.773 49 S HN 0.055 nan 8.310 nan 0.000 0.507 50 V N 0.575 120.494 119.914 0.008 0.000 2.575 50 V HA 0.469 4.640 4.120 0.085 0.000 0.242 50 V C 1.426 177.530 176.094 0.017 0.000 1.045 50 V CA 1.035 63.341 62.300 0.010 0.000 1.065 50 V CB -0.198 31.632 31.823 0.012 0.000 0.717 50 V HN 0.784 nan 8.190 nan 0.000 0.467 51 G N -0.501 108.314 108.800 0.026 0.000 2.428 51 G HA2 0.447 4.458 3.960 0.085 0.000 0.304 51 G HA3 0.447 4.458 3.960 0.085 0.000 0.304 51 G C -0.725 174.200 174.900 0.043 0.000 1.303 51 G CA 0.133 45.251 45.100 0.030 0.000 0.825 51 G HN 0.131 nan 8.290 nan 0.000 0.484 52 T N -0.631 113.951 114.554 0.047 0.000 2.913 52 T HA 0.520 4.921 4.350 0.085 0.000 0.287 52 T C -1.880 172.875 174.700 0.091 0.000 1.008 52 T CA -1.388 60.746 62.100 0.058 0.000 1.067 52 T CB 2.049 70.946 68.868 0.048 0.000 0.996 52 T HN 0.131 nan 8.240 nan 0.000 0.513 53 P HA -0.067 nan 4.420 nan 0.000 0.222 53 P C 0.813 178.233 177.300 0.199 0.000 1.142 53 P CA 0.838 64.017 63.100 0.132 0.000 0.788 53 P CB 0.032 31.781 31.700 0.082 0.000 0.767 54 D N -1.249 119.251 120.400 0.166 0.000 2.347 54 D HA -0.058 4.633 4.640 0.085 0.000 0.215 54 D C 1.672 178.108 176.300 0.227 0.000 0.976 54 D CA 0.874 55.005 54.000 0.218 0.000 0.884 54 D CB 0.119 40.992 40.800 0.123 0.000 0.915 54 D HN 0.371 nan 8.370 nan 0.000 0.526 55 Q N -0.367 119.513 119.800 0.133 0.000 2.431 55 Q HA 0.320 4.711 4.340 0.085 0.000 0.244 55 Q C 0.541 176.495 176.000 -0.077 0.000 0.880 55 Q CA 0.158 55.949 55.803 -0.021 0.000 0.954 55 Q CB 2.132 30.863 28.738 -0.011 0.000 1.105 55 Q HN 0.123 nan 8.270 nan 0.000 0.558 56 I N 0.563 121.208 120.570 0.124 0.000 2.722 56 I HA 0.252 4.473 4.170 0.085 0.000 0.292 56 I C -1.907 174.377 176.117 0.279 0.000 1.267 56 I CA -0.464 60.935 61.300 0.165 0.000 1.036 56 I CB 1.938 39.983 38.000 0.075 0.000 1.281 56 I HN -0.017 nan 8.210 nan 0.000 0.423 57 Q N 4.848 124.851 119.800 0.339 0.000 2.528 57 Q HA 0.502 4.893 4.340 0.085 0.000 0.289 57 Q C -1.813 174.347 176.000 0.268 0.000 1.091 57 Q CA -0.736 55.223 55.803 0.260 0.000 0.797 57 Q CB 3.345 32.187 28.738 0.174 0.000 1.466 57 Q HN 0.556 nan 8.270 nan 0.000 0.436 58 F N 1.058 121.067 119.950 0.099 0.000 2.480 58 F HA 0.675 5.253 4.527 0.085 0.000 0.329 58 F C -1.776 174.107 175.800 0.137 0.000 1.091 58 F CA -1.078 56.976 58.000 0.090 0.000 0.972 58 F CB 1.007 40.032 39.000 0.042 0.000 1.150 58 F HN 0.453 nan 8.300 nan 0.000 0.467 59 F N 5.880 125.197 119.950 -1.055 0.000 2.562 59 F HA 0.331 4.909 4.527 0.085 0.000 0.319 59 F C -0.643 174.440 175.800 -1.195 0.000 1.154 59 F CA -0.531 56.914 58.000 -0.926 0.000 0.931 59 F CB 1.343 40.064 39.000 -0.466 0.000 1.198 59 F HN 0.585 nan 8.300 nan 0.000 0.444 60 Q N 5.459 124.403 119.800 -1.427 0.000 2.293 60 Q HA 0.236 4.627 4.340 0.085 0.000 0.263 60 Q C -1.610 174.144 176.000 -0.410 0.000 1.002 60 Q CA 0.171 55.562 55.803 -0.686 0.000 0.910 60 Q CB 0.395 28.966 28.738 -0.279 0.000 1.185 60 Q HN 0.811 nan 8.270 nan 0.000 0.401 61 H N 2.264 121.177 119.070 -0.261 0.000 3.086 61 H HA 0.210 4.817 4.556 0.085 0.000 0.353 61 H C -2.018 173.226 175.328 -0.140 0.000 1.134 61 H CA -0.832 55.109 56.048 -0.179 0.000 1.248 61 H CB 1.437 31.120 29.762 -0.132 0.000 1.878 61 H HN 0.638 nan 8.280 nan 0.000 0.527 62 D N 2.306 122.402 120.400 -0.507 0.000 2.274 62 D HA 0.112 4.803 4.640 0.085 0.000 0.239 62 D C 0.830 176.632 176.300 -0.830 0.000 1.104 62 D CA 0.246 53.961 54.000 -0.474 0.000 0.840 62 D CB 1.334 42.006 40.800 -0.213 0.000 1.100 62 D HN 0.601 nan 8.370 nan 0.000 0.477 63 S N 1.851 117.228 115.700 -0.538 0.000 2.469 63 S HA -0.194 4.327 4.470 0.085 0.000 0.238 63 S C 1.708 176.464 174.600 0.261 0.000 0.998 63 S CA 1.114 59.196 58.200 -0.198 0.000 0.957 63 S CB -0.350 62.929 63.200 0.131 0.000 0.764 63 S HN 0.429 nan 8.310 nan 0.000 0.514 64 S N 0.750 116.525 115.700 0.125 0.000 2.522 64 S HA 0.007 4.529 4.470 0.085 0.000 0.227 64 S C 0.415 175.238 174.600 0.372 0.000 0.986 64 S CA 0.353 58.716 58.200 0.271 0.000 0.929 64 S CB -0.552 62.726 63.200 0.131 0.000 0.769 64 S HN 0.502 nan 8.310 nan 0.000 0.529 65 D N 2.085 122.621 120.400 0.226 0.000 2.393 65 D HA 0.181 4.872 4.640 0.085 0.000 0.232 65 D C 0.889 177.369 176.300 0.299 0.000 1.192 65 D CA -0.255 53.864 54.000 0.199 0.000 0.882 65 D CB 0.830 41.694 40.800 0.108 0.000 1.038 65 D HN 0.424 nan 8.370 nan 0.000 0.499 66 E N 2.796 123.012 120.200 0.028 0.000 2.038 66 E HA -0.267 4.134 4.350 0.085 0.000 0.195 66 E C 0.850 177.420 176.600 -0.051 0.000 1.000 66 E CA 1.265 57.442 56.400 -0.371 0.000 0.803 66 E CB 0.157 29.299 29.700 -0.929 0.000 0.750 66 E HN 0.531 nan 8.360 nan 0.000 0.448 67 D N -0.803 119.584 120.400 -0.021 0.000 2.178 67 D HA -0.078 4.613 4.640 0.085 0.000 0.201 67 D C 1.842 178.179 176.300 0.062 0.000 0.980 67 D CA 1.381 55.386 54.000 0.008 0.000 0.842 67 D CB -0.444 40.358 40.800 0.003 0.000 0.948 67 D HN 0.291 nan 8.370 nan 0.000 0.472 68 G N -0.968 107.903 108.800 0.118 0.000 2.498 68 G HA2 -0.232 3.779 3.960 0.085 0.000 0.219 68 G HA3 -0.232 3.779 3.960 0.085 0.000 0.219 68 G C 1.237 176.021 174.900 -0.193 0.000 1.119 68 G CA 0.277 45.416 45.100 0.065 0.000 0.766 68 G HN 0.330 nan 8.290 nan 0.000 0.552 69 W N 1.380 122.623 121.300 -0.096 0.000 2.381 69 W HA -0.050 4.661 4.660 0.086 0.000 0.301 69 W C 3.182 179.660 176.519 -0.068 0.000 1.205 69 W CA 1.969 59.249 57.345 -0.109 0.000 1.285 69 W CB -0.356 29.114 29.460 0.017 0.000 1.133 69 W HN 0.229 nan 8.180 nan 0.000 0.521 70 T N -1.609 113.017 114.554 0.119 0.000 2.821 70 T HA -0.155 4.246 4.350 0.085 0.000 0.267 70 T C 1.539 176.235 174.700 -0.007 0.000 1.046 70 T CA 1.381 63.504 62.100 0.038 0.000 1.139 70 T CB -0.381 68.475 68.868 -0.019 0.000 0.871 70 T HN 0.113 nan 8.240 nan 0.000 0.454 71 K N 0.624 120.989 120.400 -0.058 0.000 2.097 71 K HA 0.106 4.477 4.320 0.085 0.000 0.205 71 K C 2.210 178.522 176.600 -0.479 0.000 1.050 71 K CA 1.033 57.245 56.287 -0.126 0.000 0.938 71 K CB -0.409 32.108 32.500 0.030 0.000 0.718 71 K HN 0.220 nan 8.250 nan 0.000 0.442 72 L N 0.569 121.405 121.223 -0.645 0.000 2.017 72 L HA -0.119 4.272 4.340 0.085 0.000 0.208 72 L C 1.911 178.434 176.870 -0.578 0.000 1.073 72 L CA 1.707 55.905 54.840 -1.071 0.000 0.745 72 L CB -0.556 40.991 42.059 -0.854 0.000 0.894 72 L HN -0.002 nan 8.230 nan 0.000 0.432 73 F N 0.418 120.179 119.950 -0.314 0.000 2.134 73 F HA -0.206 4.371 4.527 0.084 0.000 0.299 73 F C 2.337 178.022 175.800 -0.192 0.000 1.097 73 F CA 1.820 59.718 58.000 -0.169 0.000 1.264 73 F CB -0.593 38.372 39.000 -0.058 0.000 1.001 73 F HN 0.210 nan 8.300 nan 0.000 0.479 74 D N -0.132 120.244 120.400 -0.040 0.000 2.117 74 D HA -0.144 4.547 4.640 0.085 0.000 0.197 74 D C 2.348 178.550 176.300 -0.162 0.000 0.987 74 D CA 1.417 55.369 54.000 -0.080 0.000 0.829 74 D CB -0.621 40.136 40.800 -0.072 0.000 0.961 74 D HN 0.245 nan 8.370 nan 0.000 0.460 75 A N 0.300 122.938 122.820 -0.303 0.000 1.933 75 A HA -0.146 4.226 4.320 0.085 0.000 0.218 75 A C 2.354 179.758 177.584 -0.299 0.000 1.175 75 A CA 1.986 53.833 52.037 -0.317 0.000 0.628 75 A CB -0.806 17.896 19.000 -0.498 0.000 0.814 75 A HN 0.213 nan 8.150 nan 0.000 0.444 76 T N -0.632 113.734 114.554 -0.312 0.000 2.777 76 T HA -0.124 4.277 4.350 0.085 0.000 0.266 76 T C 1.850 176.479 174.700 -0.119 0.000 1.040 76 T CA 1.467 63.445 62.100 -0.202 0.000 1.141 76 T CB -0.187 68.556 68.868 -0.210 0.000 0.868 76 T HN 0.702 nan 8.240 nan 0.000 0.444 77 E N 1.070 121.215 120.200 -0.092 0.000 2.110 77 E HA -0.180 4.221 4.350 0.085 0.000 0.193 77 E C 2.206 178.765 176.600 -0.068 0.000 0.988 77 E CA 1.108 57.487 56.400 -0.034 0.000 0.804 77 E CB -0.040 29.660 29.700 -0.000 0.000 0.745 77 E HN 0.435 nan 8.360 nan 0.000 0.458 78 K N -0.027 120.304 120.400 -0.116 0.000 2.097 78 K HA -0.102 4.269 4.320 0.085 0.000 0.205 78 K C 1.909 178.398 176.600 -0.184 0.000 1.050 78 K CA 1.160 57.374 56.287 -0.121 0.000 0.938 78 K CB -0.110 32.320 32.500 -0.116 0.000 0.718 78 K HN 0.143 nan 8.250 nan 0.000 0.442 79 A N -0.109 122.507 122.820 -0.340 0.000 1.897 79 A HA 0.027 4.399 4.320 0.085 0.000 0.215 79 A C 1.454 178.739 177.584 -0.499 0.000 1.181 79 A CA 1.071 52.731 52.037 -0.629 0.000 0.620 79 A CB -0.260 17.991 19.000 -1.248 0.000 0.821 79 A HN 0.418 nan 8.150 nan 0.000 0.443 80 F N -1.940 117.990 119.950 -0.033 0.000 2.817 80 F HA 0.437 5.016 4.527 0.085 0.000 0.333 80 F C 1.204 176.989 175.800 -0.025 0.000 1.085 80 F CA 0.200 58.184 58.000 -0.027 0.000 1.170 80 F CB 0.826 39.807 39.000 -0.032 0.000 1.066 80 F HN 0.508 nan 8.300 nan 0.000 0.564 81 G N 1.232 110.103 108.800 0.118 0.000 2.710 81 G HA2 -0.160 3.851 3.960 0.085 0.000 0.668 81 G HA3 -0.160 3.851 3.960 0.085 0.000 0.668 81 G C -3.049 171.891 174.900 0.068 0.000 1.320 81 G CA -1.509 43.634 45.100 0.071 0.000 0.860 81 G HN -0.137 nan 8.290 nan 0.000 0.538 82 P HA 0.311 nan 4.420 nan 0.000 0.264 82 P C 0.503 177.838 177.300 0.057 0.000 1.183 82 P CA -0.292 62.839 63.100 0.052 0.000 0.763 82 P CB 0.692 32.413 31.700 0.036 0.000 0.807 83 V N 3.287 123.247 119.914 0.077 0.000 2.572 83 V HA 0.036 4.207 4.120 0.085 0.000 0.291 83 V C 1.500 177.637 176.094 0.072 0.000 1.039 83 V CA 1.038 63.369 62.300 0.052 0.000 1.055 83 V CB 0.699 32.524 31.823 0.003 0.000 0.969 83 V HN 0.736 nan 8.190 nan 0.000 0.482 84 S N 1.921 117.642 115.700 0.036 0.000 2.505 84 S HA 0.175 4.696 4.470 0.085 0.000 0.216 84 S C 0.558 175.179 174.600 0.036 0.000 1.018 84 S CA -0.063 58.154 58.200 0.028 0.000 0.911 84 S CB 0.511 63.706 63.200 -0.008 0.000 0.818 84 S HN 0.692 nan 8.310 nan 0.000 0.497 85 T N 2.411 116.992 114.554 0.044 0.000 3.032 85 T HA 0.635 5.036 4.350 0.085 0.000 0.312 85 T C -1.869 172.890 174.700 0.098 0.000 1.078 85 T CA -0.475 61.665 62.100 0.066 0.000 1.028 85 T CB 1.950 70.847 68.868 0.047 0.000 1.091 85 T HN 0.232 nan 8.240 nan 0.000 0.457 86 L N 3.713 125.013 121.223 0.128 0.000 2.381 86 L HA 0.793 5.184 4.340 0.085 0.000 0.274 86 L C -1.397 175.559 176.870 0.143 0.000 0.988 86 L CA -0.641 54.288 54.840 0.147 0.000 0.824 86 L CB 1.779 43.969 42.059 0.217 0.000 1.263 86 L HN 0.508 nan 8.230 nan 0.000 0.410 87 V N 5.004 124.994 119.914 0.127 0.000 2.313 87 V HA 0.438 4.609 4.120 0.085 0.000 0.278 87 V C -0.092 176.068 176.094 0.111 0.000 1.017 87 V CA -0.689 61.664 62.300 0.088 0.000 0.823 87 V CB 1.053 32.879 31.823 0.005 0.000 1.010 87 V HN 0.705 nan 8.190 nan 0.000 0.443 88 N N 4.686 123.460 118.700 0.122 0.000 2.663 88 N HA 0.101 4.892 4.740 0.085 0.000 0.250 88 N C 0.836 176.396 175.510 0.084 0.000 1.129 88 N CA 0.126 53.267 53.050 0.153 0.000 0.995 88 N CB 0.553 39.118 38.487 0.131 0.000 1.324 88 N HN 0.724 nan 8.380 nan 0.000 0.512 89 N N 1.040 119.785 118.700 0.074 0.000 2.348 89 N HA 0.010 4.801 4.740 0.085 0.000 0.183 89 N C 0.084 175.619 175.510 0.042 0.000 1.094 89 N CA -0.163 52.909 53.050 0.035 0.000 0.885 89 N CB 0.544 39.034 38.487 0.005 0.000 1.065 89 N HN 0.310 nan 8.380 nan 0.000 0.472 90 A N 0.589 123.444 122.820 0.059 0.000 2.540 90 A HA 0.510 4.881 4.320 0.085 0.000 0.239 90 A C 0.480 178.091 177.584 0.044 0.000 1.061 90 A CA 0.617 52.680 52.037 0.044 0.000 0.758 90 A CB -0.028 18.995 19.000 0.038 0.000 0.991 90 A HN 0.383 nan 8.150 nan 0.000 0.502 91 G N 0.470 109.298 108.800 0.046 0.000 2.632 91 G HA2 0.588 4.599 3.960 0.085 0.000 0.292 91 G HA3 0.588 4.599 3.960 0.085 0.000 0.292 91 G C -0.842 174.113 174.900 0.090 0.000 1.465 91 G CA -0.094 45.046 45.100 0.066 0.000 0.824 91 G HN 1.511 nan 8.290 nan 0.000 0.509 92 I N -2.026 118.615 120.570 0.119 0.000 3.145 92 I HA 0.975 5.196 4.170 0.085 0.000 0.313 92 I C -0.234 176.003 176.117 0.200 0.000 1.122 92 I CA -1.580 59.788 61.300 0.114 0.000 0.987 92 I CB 2.400 40.437 38.000 0.061 0.000 1.236 92 I HN 0.919 nan 8.210 nan 0.000 0.453 93 A N 2.723 125.600 122.820 0.094 0.000 2.435 93 A HA 0.804 5.175 4.320 0.085 0.000 0.304 93 A C -1.169 176.433 177.584 0.030 0.000 1.064 93 A CA -0.653 51.404 52.037 0.034 0.000 0.727 93 A CB 1.888 20.739 19.000 -0.247 0.000 1.284 93 A HN 0.536 nan 8.150 nan 0.000 0.415 94 V N 2.407 122.354 119.914 0.056 0.000 2.417 94 V HA 0.298 4.469 4.120 0.085 0.000 0.291 94 V C 0.489 176.604 176.094 0.036 0.000 1.024 94 V CA -0.683 61.651 62.300 0.057 0.000 0.861 94 V CB 1.612 33.492 31.823 0.096 0.000 0.985 94 V HN 0.937 nan 8.190 nan 0.000 0.436 95 N N 5.469 124.182 118.700 0.023 0.000 3.034 95 N HA 0.219 5.010 4.740 0.085 0.000 0.265 95 N C -0.821 174.710 175.510 0.035 0.000 1.166 95 N CA -0.275 52.785 53.050 0.017 0.000 1.081 95 N CB 0.083 38.572 38.487 0.004 0.000 1.378 95 N HN 0.490 nan 8.380 nan 0.000 0.520 96 K N 0.935 121.367 120.400 0.053 0.000 2.557 96 K HA 0.113 4.484 4.320 0.085 0.000 0.261 96 K C -0.472 176.171 176.600 0.072 0.000 0.932 96 K CA -0.622 55.701 56.287 0.059 0.000 0.829 96 K CB 1.663 34.204 32.500 0.069 0.000 1.358 96 K HN 0.488 nan 8.250 nan 0.000 0.430 97 S N -0.273 115.462 115.700 0.059 0.000 2.589 97 S HA 0.100 4.621 4.470 0.085 0.000 0.265 97 S C 1.544 176.184 174.600 0.065 0.000 1.342 97 S CA -0.531 57.706 58.200 0.061 0.000 1.005 97 S CB 0.608 63.834 63.200 0.043 0.000 0.909 97 S HN 0.291 nan 8.310 nan 0.000 0.555 98 V N 1.445 121.397 119.914 0.063 0.000 2.282 98 V HA -0.221 3.950 4.120 0.085 0.000 0.249 98 V C 2.811 178.904 176.094 -0.001 0.000 1.057 98 V CA 2.453 64.776 62.300 0.039 0.000 1.032 98 V CB -1.274 30.561 31.823 0.021 0.000 0.645 98 V HN 1.050 nan 8.190 nan 0.000 0.447 99 E N -0.260 119.941 120.200 0.001 0.000 2.097 99 E HA -0.257 4.144 4.350 0.085 0.000 0.196 99 E C 1.772 178.369 176.600 -0.006 0.000 1.000 99 E CA 1.468 57.862 56.400 -0.010 0.000 0.804 99 E CB 0.033 29.733 29.700 -0.001 0.000 0.740 99 E HN 0.578 nan 8.360 nan 0.000 0.454 100 E N 0.117 120.325 120.200 0.012 0.000 2.476 100 E HA 0.070 4.471 4.350 0.085 0.000 0.196 100 E C -0.356 176.263 176.600 0.031 0.000 1.029 100 E CA 0.074 56.485 56.400 0.018 0.000 0.896 100 E CB 0.944 30.658 29.700 0.023 0.000 1.012 100 E HN 0.032 nan 8.360 nan 0.000 0.475 101 T N 2.414 116.991 114.554 0.038 0.000 2.779 101 T HA 0.118 4.519 4.350 0.085 0.000 0.296 101 T C 0.584 175.315 174.700 0.051 0.000 0.938 101 T CA -0.028 62.116 62.100 0.074 0.000 1.119 101 T CB 0.826 69.771 68.868 0.127 0.000 0.891 101 T HN 0.158 nan 8.240 nan 0.000 0.526 102 T N 1.228 115.824 114.554 0.070 0.000 2.860 102 T HA 0.112 4.513 4.350 0.085 0.000 0.299 102 T C 1.640 176.396 174.700 0.094 0.000 1.045 102 T CA -0.587 61.548 62.100 0.058 0.000 1.071 102 T CB 0.685 69.587 68.868 0.056 0.000 0.985 102 T HN 0.445 nan 8.240 nan 0.000 0.537 103 T N 1.798 116.390 114.554 0.065 0.000 2.788 103 T HA -0.032 4.369 4.350 0.085 0.000 0.268 103 T C 2.376 177.181 174.700 0.175 0.000 1.044 103 T CA 1.323 63.486 62.100 0.106 0.000 1.139 103 T CB -0.760 68.137 68.868 0.048 0.000 0.867 103 T HN 0.819 nan 8.240 nan 0.000 0.454 104 A N 1.616 124.508 122.820 0.119 0.000 1.902 104 A HA -0.140 4.231 4.320 0.085 0.000 0.217 104 A C 2.203 179.862 177.584 0.125 0.000 1.181 104 A CA 1.638 53.740 52.037 0.109 0.000 0.623 104 A CB -0.538 18.507 19.000 0.074 0.000 0.818 104 A HN 0.557 nan 8.150 nan 0.000 0.443 105 E N -1.150 119.131 120.200 0.135 0.000 2.077 105 E HA -0.212 4.189 4.350 0.085 0.000 0.193 105 E C 1.855 178.565 176.600 0.184 0.000 0.989 105 E CA 1.150 57.632 56.400 0.137 0.000 0.800 105 E CB -0.296 29.483 29.700 0.133 0.000 0.746 105 E HN 0.856 nan 8.360 nan 0.000 0.452 106 W N 2.088 123.403 121.300 0.026 0.000 2.333 106 W HA -0.239 4.470 4.660 0.082 0.000 0.316 106 W C 1.879 178.409 176.519 0.020 0.000 1.215 106 W CA 1.504 58.863 57.345 0.023 0.000 1.278 106 W CB -0.188 29.282 29.460 0.016 0.000 1.154 106 W HN -0.010 nan 8.180 nan 0.000 0.486 107 R N 0.265 120.861 120.500 0.159 0.000 2.081 107 R HA -0.179 4.212 4.340 0.085 0.000 0.235 107 R C 2.381 178.661 176.300 -0.034 0.000 1.131 107 R CA 1.753 57.866 56.100 0.021 0.000 0.960 107 R CB -0.676 29.693 30.300 0.115 0.000 0.856 107 R HN 0.188 nan 8.270 nan 0.000 0.436 108 K N 1.267 121.674 120.400 0.013 0.000 2.026 108 K HA -0.135 4.236 4.320 0.085 0.000 0.208 108 K C 2.159 178.741 176.600 -0.030 0.000 1.048 108 K CA 1.093 57.384 56.287 0.006 0.000 0.929 108 K CB -0.125 32.395 32.500 0.033 0.000 0.713 108 K HN 0.117 nan 8.250 nan 0.000 0.439 109 L N 1.164 122.358 121.223 -0.048 0.000 2.056 109 L HA -0.138 4.253 4.340 0.085 0.000 0.207 109 L C 2.152 178.926 176.870 -0.160 0.000 1.078 109 L CA 1.092 55.890 54.840 -0.069 0.000 0.749 109 L CB -0.137 41.901 42.059 -0.035 0.000 0.901 109 L HN 0.245 nan 8.230 nan 0.000 0.433 110 L N -0.362 120.686 121.223 -0.292 0.000 2.131 110 L HA -0.180 4.211 4.340 0.085 0.000 0.210 110 L C 2.814 179.562 176.870 -0.203 0.000 1.092 110 L CA 0.937 55.573 54.840 -0.341 0.000 0.759 110 L CB -0.865 40.876 42.059 -0.530 0.000 0.903 110 L HN 0.382 nan 8.230 nan 0.000 0.435 111 A N -0.216 122.529 122.820 -0.126 0.000 1.902 111 A HA -0.145 4.226 4.320 0.085 0.000 0.217 111 A C 2.294 179.864 177.584 -0.024 0.000 1.181 111 A CA 1.919 53.927 52.037 -0.048 0.000 0.623 111 A CB -0.646 18.360 19.000 0.011 0.000 0.818 111 A HN 0.207 nan 8.150 nan 0.000 0.443 112 V N 0.346 120.244 119.914 -0.027 0.000 2.273 112 V HA -0.149 4.022 4.120 0.085 0.000 0.242 112 V C 2.066 178.148 176.094 -0.020 0.000 1.035 112 V CA 2.032 64.332 62.300 0.000 0.000 1.013 112 V CB -0.931 30.892 31.823 -0.000 0.000 0.652 112 V HN 0.517 nan 8.190 nan 0.000 0.452 113 N N -0.424 118.234 118.700 -0.070 0.000 2.409 113 N HA -0.001 4.791 4.740 0.085 0.000 0.179 113 N C 1.268 176.698 175.510 -0.132 0.000 1.032 113 N CA 0.776 53.765 53.050 -0.101 0.000 0.898 113 N CB 0.174 38.567 38.487 -0.157 0.000 0.971 113 N HN 0.376 nan 8.380 nan 0.000 0.441 114 L N -0.039 121.088 121.223 -0.161 0.000 2.675 114 L HA 0.265 4.656 4.340 0.085 0.000 0.178 114 L C 0.981 177.733 176.870 -0.196 0.000 1.135 114 L CA 1.208 55.939 54.840 -0.182 0.000 0.855 114 L CB -0.680 41.240 42.059 -0.231 0.000 1.235 114 L HN -0.192 nan 8.230 nan 0.000 0.499 115 D N 0.257 120.502 120.400 -0.259 0.000 2.123 115 D HA -0.144 4.547 4.640 0.085 0.000 0.196 115 D C 2.009 177.955 176.300 -0.590 0.000 0.992 115 D CA 1.623 55.333 54.000 -0.484 0.000 0.833 115 D CB -0.552 39.975 40.800 -0.454 0.000 0.954 115 D HN 0.529 nan 8.370 nan 0.000 0.455 116 G N 0.575 109.271 108.800 -0.173 0.000 2.418 116 G HA2 -0.198 3.813 3.960 0.085 0.000 0.217 116 G HA3 -0.198 3.813 3.960 0.085 0.000 0.217 116 G C 1.854 176.796 174.900 0.069 0.000 1.158 116 G CA 0.819 46.007 45.100 0.147 0.000 0.771 116 G HN 0.262 nan 8.290 nan 0.000 0.545 117 V N 0.506 120.410 119.914 -0.016 0.000 2.427 117 V HA -0.092 4.079 4.120 0.085 0.000 0.248 117 V C 2.300 178.325 176.094 -0.116 0.000 1.051 117 V CA 1.634 63.912 62.300 -0.037 0.000 1.048 117 V CB -0.646 31.159 31.823 -0.030 0.000 0.666 117 V HN 0.383 nan 8.190 nan 0.000 0.456 118 F N 1.023 120.801 119.950 -0.287 0.000 2.069 118 F HA -0.193 4.384 4.527 0.084 0.000 0.298 118 F C 2.122 177.758 175.800 -0.272 0.000 1.113 118 F CA 1.529 59.355 58.000 -0.290 0.000 1.214 118 F CB -0.718 38.070 39.000 -0.352 0.000 0.978 118 F HN 0.148 nan 8.300 nan 0.000 0.474 119 F N 0.442 120.029 119.950 -0.604 0.000 2.095 119 F HA -0.145 4.435 4.527 0.088 0.000 0.298 119 F C 2.724 177.794 175.800 -1.216 0.000 1.104 119 F CA 0.705 58.163 58.000 -0.903 0.000 1.232 119 F CB -1.221 37.394 39.000 -0.642 0.000 0.987 119 F HN 0.147 nan 8.300 nan 0.000 0.475 120 G N -0.470 107.572 108.800 -1.263 0.000 2.402 120 G HA2 -0.196 3.815 3.960 0.085 0.000 0.216 120 G HA3 -0.196 3.815 3.960 0.085 0.000 0.216 120 G C 1.605 176.156 174.900 -0.583 0.000 1.162 120 G CA 1.366 45.581 45.100 -1.475 0.000 0.777 120 G HN 0.238 nan 8.290 nan 0.000 0.539 121 T N 0.219 114.541 114.554 -0.388 0.000 2.708 121 T HA -0.093 4.308 4.350 0.085 0.000 0.266 121 T C 2.309 176.855 174.700 -0.256 0.000 1.037 121 T CA 1.298 63.270 62.100 -0.214 0.000 1.146 121 T CB -0.135 68.665 68.868 -0.115 0.000 0.865 121 T HN 0.311 nan 8.240 nan 0.000 0.435 122 R N 0.397 120.660 120.500 -0.394 0.000 2.080 122 R HA -0.098 4.293 4.340 0.085 0.000 0.236 122 R C 2.416 178.504 176.300 -0.353 0.000 1.137 122 R CA 1.422 57.297 56.100 -0.375 0.000 0.943 122 R CB -0.534 29.401 30.300 -0.610 0.000 0.846 122 R HN 0.288 nan 8.270 nan 0.000 0.431 123 L N 0.555 121.501 121.223 -0.461 0.000 2.056 123 L HA 0.041 4.432 4.340 0.085 0.000 0.207 123 L C 2.185 178.706 176.870 -0.582 0.000 1.078 123 L CA 2.297 56.821 54.840 -0.527 0.000 0.749 123 L CB -1.009 40.684 42.059 -0.610 0.000 0.901 123 L HN 0.321 nan 8.230 nan 0.000 0.433 124 G N -0.143 108.403 108.800 -0.423 0.000 2.440 124 G HA2 -0.267 3.744 3.960 0.085 0.000 0.218 124 G HA3 -0.267 3.744 3.960 0.085 0.000 0.218 124 G C 1.641 176.460 174.900 -0.136 0.000 1.154 124 G CA 1.248 46.249 45.100 -0.165 0.000 0.767 124 G HN 0.478 nan 8.290 nan 0.000 0.552 125 I N 0.236 120.723 120.570 -0.138 0.000 2.179 125 I HA -0.240 3.981 4.170 0.085 0.000 0.242 125 I C 3.029 179.024 176.117 -0.203 0.000 1.088 125 I CA 1.331 62.567 61.300 -0.108 0.000 1.357 125 I CB -0.317 37.663 38.000 -0.034 0.000 1.051 125 I HN 0.226 nan 8.210 nan 0.000 0.409 126 Q N 0.039 119.701 119.800 -0.230 0.000 2.170 126 Q HA -0.167 4.224 4.340 0.085 0.000 0.203 126 Q C 2.262 178.120 176.000 -0.237 0.000 0.976 126 Q CA 1.110 56.768 55.803 -0.241 0.000 0.858 126 Q CB 0.026 28.627 28.738 -0.227 0.000 0.907 126 Q HN 0.411 nan 8.270 nan 0.000 0.433 127 R N -0.076 120.275 120.500 -0.249 0.000 2.175 127 R HA 0.092 4.483 4.340 0.085 0.000 0.202 127 R C 2.068 178.318 176.300 -0.082 0.000 1.018 127 R CA 0.778 56.773 56.100 -0.175 0.000 1.029 127 R CB -0.043 30.117 30.300 -0.233 0.000 0.959 127 R HN 0.410 nan 8.270 nan 0.000 0.480 128 M N 0.908 120.470 119.600 -0.063 0.000 2.441 128 M HA 0.189 4.720 4.480 0.085 0.000 0.244 128 M C 0.322 176.589 176.300 -0.055 0.000 1.122 128 M CA 0.109 55.404 55.300 -0.008 0.000 1.041 128 M CB 0.143 32.781 32.600 0.063 0.000 1.438 128 M HN -0.227 nan 8.290 nan 0.000 0.484 129 K N 1.275 121.588 120.400 -0.145 0.000 2.138 129 K HA 0.233 4.604 4.320 0.085 0.000 0.251 129 K C -0.319 176.192 176.600 -0.148 0.000 1.015 129 K CA 0.088 56.256 56.287 -0.199 0.000 0.917 129 K CB 0.061 32.218 32.500 -0.572 0.000 1.021 129 K HN 0.451 nan 8.250 nan 0.000 0.485 130 N N 0.115 118.764 118.700 -0.085 0.000 2.693 130 N HA -0.212 4.579 4.740 0.085 0.000 0.249 130 N C -0.604 174.890 175.510 -0.026 0.000 1.119 130 N CA 0.988 54.017 53.050 -0.035 0.000 0.717 130 N CB -0.641 37.812 38.487 -0.056 0.000 1.071 130 N HN 0.597 nan 8.380 nan 0.000 0.555 131 K N -0.393 119.994 120.400 -0.021 0.000 2.402 131 K HA 0.201 4.572 4.320 0.085 0.000 0.204 131 K C 1.206 177.805 176.600 -0.002 0.000 1.056 131 K CA 0.476 56.755 56.287 -0.013 0.000 1.069 131 K CB 0.860 33.351 32.500 -0.015 0.000 0.888 131 K HN 0.312 nan 8.250 nan 0.000 0.546 132 G N 1.849 110.652 108.800 0.004 0.000 2.179 132 G HA2 -0.274 3.737 3.960 0.085 0.000 0.257 132 G HA3 -0.274 3.737 3.960 0.085 0.000 0.257 132 G C 0.556 175.457 174.900 0.002 0.000 1.010 132 G CA 0.234 45.338 45.100 0.006 0.000 0.736 132 G HN 0.283 nan 8.290 nan 0.000 0.513 133 L N -0.005 121.219 121.223 0.002 0.000 2.509 133 L HA 0.340 4.731 4.340 0.085 0.000 0.222 133 L C 2.099 178.964 176.870 -0.009 0.000 1.123 133 L CA 0.546 55.385 54.840 -0.003 0.000 0.856 133 L CB -0.150 41.910 42.059 0.003 0.000 0.985 133 L HN 0.909 nan 8.230 nan 0.000 0.456 134 G N 1.366 110.164 108.800 -0.003 0.000 2.350 134 G HA2 -0.229 3.782 3.960 0.085 0.000 0.298 134 G HA3 -0.229 3.782 3.960 0.085 0.000 0.298 134 G C 0.309 175.201 174.900 -0.014 0.000 1.037 134 G CA 0.161 45.255 45.100 -0.010 0.000 1.074 134 G HN 0.490 nan 8.290 nan 0.000 0.511 135 A N -0.339 122.484 122.820 0.004 0.000 2.407 135 A HA 0.827 5.198 4.320 0.085 0.000 0.248 135 A C 0.772 178.363 177.584 0.012 0.000 1.082 135 A CA 0.745 52.790 52.037 0.013 0.000 0.785 135 A CB 1.198 20.215 19.000 0.028 0.000 1.020 135 A HN 1.808 nan 8.150 nan 0.000 0.489 136 S N 1.020 116.730 115.700 0.016 0.000 2.614 136 S HA 0.582 5.103 4.470 0.085 0.000 0.275 136 S C -1.080 173.547 174.600 0.046 0.000 1.161 136 S CA -0.520 57.688 58.200 0.013 0.000 0.969 136 S CB 0.351 63.535 63.200 -0.027 0.000 1.059 136 S HN 0.542 nan 8.310 nan 0.000 0.482 137 I N 5.284 125.885 120.570 0.050 0.000 2.362 137 I HA 0.486 4.707 4.170 0.085 0.000 0.289 137 I C -0.737 175.416 176.117 0.059 0.000 0.994 137 I CA -0.605 60.735 61.300 0.066 0.000 1.158 137 I CB 1.576 39.610 38.000 0.057 0.000 1.315 137 I HN 0.543 nan 8.210 nan 0.000 0.451 138 I N 6.240 126.852 120.570 0.071 0.000 2.390 138 I HA 0.264 4.485 4.170 0.085 0.000 0.283 138 I C -0.522 175.627 176.117 0.052 0.000 1.016 138 I CA -0.497 60.841 61.300 0.063 0.000 1.151 138 I CB 0.829 38.875 38.000 0.077 0.000 1.293 138 I HN 0.476 nan 8.210 nan 0.000 0.458 139 N N 7.726 126.446 118.700 0.034 0.000 2.462 139 N HA 0.329 5.120 4.740 0.085 0.000 0.242 139 N C -0.268 175.220 175.510 -0.038 0.000 1.010 139 N CA -0.467 52.586 53.050 0.006 0.000 0.939 139 N CB 1.034 39.519 38.487 -0.003 0.000 1.127 139 N HN 0.391 nan 8.380 nan 0.000 0.509 140 M N 0.738 120.318 119.600 -0.033 0.000 2.239 140 M HA 0.095 4.627 4.480 0.085 0.000 0.348 140 M C 1.068 177.291 176.300 -0.128 0.000 1.239 140 M CA 0.513 55.775 55.300 -0.065 0.000 1.114 140 M CB 0.468 33.054 32.600 -0.023 0.000 1.641 140 M HN 0.450 nan 8.290 nan 0.000 0.453 141 S N 1.284 116.856 115.700 -0.214 0.000 3.923 141 S HA 0.768 5.289 4.470 0.085 0.000 0.280 141 S C -0.795 173.720 174.600 -0.142 0.000 1.070 141 S CA -0.167 57.873 58.200 -0.267 0.000 1.300 141 S CB 1.526 64.418 63.200 -0.513 0.000 1.322 141 S HN 0.790 nan 8.310 nan 0.000 0.762 142 S N -1.043 114.638 115.700 -0.033 0.000 2.595 142 S HA 0.324 4.845 4.470 0.085 0.000 0.270 142 S C 0.826 175.601 174.600 0.293 0.000 1.145 142 S CA -0.072 58.203 58.200 0.125 0.000 0.825 142 S CB 0.250 63.547 63.200 0.162 0.000 1.107 142 S HN 0.949 nan 8.310 nan 0.000 0.461 143 I N 0.588 121.239 120.570 0.135 0.000 2.381 143 I HA -0.062 4.159 4.170 0.085 0.000 0.255 143 I C 1.521 177.725 176.117 0.145 0.000 1.140 143 I CA 1.453 62.802 61.300 0.082 0.000 1.404 143 I CB -0.376 37.446 38.000 -0.298 0.000 1.075 143 I HN 0.482 nan 8.210 nan 0.000 0.433 144 E N 1.757 122.034 120.200 0.128 0.000 2.516 144 E HA -0.015 4.386 4.350 0.085 0.000 0.199 144 E C 2.088 178.753 176.600 0.110 0.000 1.069 144 E CA 0.959 57.453 56.400 0.156 0.000 0.876 144 E CB -0.164 29.720 29.700 0.306 0.000 0.843 144 E HN 0.743 nan 8.360 nan 0.000 0.530 145 G N -1.145 107.732 108.800 0.127 0.000 2.939 145 G HA2 0.006 4.017 3.960 0.085 0.000 0.210 145 G HA3 0.006 4.017 3.960 0.085 0.000 0.210 145 G C 1.017 175.813 174.900 -0.173 0.000 1.160 145 G CA -0.184 44.916 45.100 -0.001 0.000 0.770 145 G HN 0.130 nan 8.290 nan 0.000 0.543 146 F N -0.143 119.818 119.950 0.019 0.000 2.557 146 F HA 0.289 4.788 4.527 -0.047 0.000 0.278 146 F C 0.911 176.720 175.800 0.016 0.000 1.051 146 F CA 0.012 58.001 58.000 -0.018 0.000 1.357 146 F CB 0.633 39.597 39.000 -0.060 0.000 1.104 146 F HN 0.010 nan 8.300 nan 0.000 0.654 147 V N -1.674 118.377 119.914 0.228 0.000 2.864 147 V HA 0.905 5.077 4.120 0.085 0.000 0.314 147 V C 0.167 176.347 176.094 0.142 0.000 1.073 147 V CA -1.011 61.393 62.300 0.174 0.000 0.956 147 V CB 0.874 32.822 31.823 0.208 0.000 1.023 147 V HN 0.105 nan 8.190 nan 0.000 0.435 148 G N 0.675 109.549 108.800 0.124 0.000 2.537 148 G HA2 0.493 4.504 3.960 0.085 0.000 0.273 148 G HA3 0.493 4.504 3.960 0.085 0.000 0.273 148 G C -1.071 173.910 174.900 0.136 0.000 1.189 148 G CA -0.114 45.057 45.100 0.118 0.000 0.881 148 G HN 0.967 nan 8.290 nan 0.000 0.535 149 D N 0.422 120.900 120.400 0.131 0.000 2.863 149 D HA 0.271 4.962 4.640 0.085 0.000 0.245 149 D C -1.633 174.731 176.300 0.107 0.000 1.211 149 D CA -1.624 52.455 54.000 0.131 0.000 0.888 149 D CB 2.858 43.741 40.800 0.138 0.000 1.483 149 D HN 0.097 nan 8.370 nan 0.000 0.533 150 P HA -0.046 nan 4.420 nan 0.000 0.221 150 P C 0.636 177.978 177.300 0.071 0.000 1.145 150 P CA 0.531 63.675 63.100 0.073 0.000 0.795 150 P CB 0.465 32.201 31.700 0.061 0.000 0.775 151 S N -0.756 114.988 115.700 0.072 0.000 2.601 151 S HA 0.315 4.836 4.470 0.085 0.000 0.244 151 S C 0.740 175.380 174.600 0.067 0.000 1.001 151 S CA -0.251 57.986 58.200 0.062 0.000 0.984 151 S CB -0.180 63.048 63.200 0.047 0.000 0.842 151 S HN 0.099 nan 8.310 nan 0.000 0.474 152 L N 0.813 122.093 121.223 0.094 0.000 3.186 152 L HA 0.346 4.737 4.340 0.085 0.000 0.317 152 L C 1.693 178.671 176.870 0.180 0.000 1.296 152 L CA -0.373 54.540 54.840 0.121 0.000 0.870 152 L CB 0.291 42.418 42.059 0.112 0.000 1.302 152 L HN 0.364 nan 8.230 nan 0.000 0.590 153 G N 0.476 109.374 108.800 0.163 0.000 2.459 153 G HA2 -0.278 3.733 3.960 0.085 0.000 0.217 153 G HA3 -0.278 3.733 3.960 0.085 0.000 0.217 153 G C 1.595 176.650 174.900 0.258 0.000 1.183 153 G CA 1.129 46.342 45.100 0.187 0.000 0.776 153 G HN 0.492 nan 8.290 nan 0.000 0.552 154 A N -0.397 122.601 122.820 0.297 0.000 1.930 154 A HA 0.009 4.380 4.320 0.085 0.000 0.217 154 A C 2.220 179.870 177.584 0.109 0.000 1.175 154 A CA 1.661 53.858 52.037 0.265 0.000 0.627 154 A CB -0.661 18.490 19.000 0.251 0.000 0.815 154 A HN 0.453 nan 8.150 nan 0.000 0.443 155 Y N 1.151 121.469 120.300 0.030 0.000 2.128 155 Y HA -0.275 4.326 4.550 0.085 0.000 0.284 155 Y C 2.187 178.089 175.900 0.004 0.000 1.154 155 Y CA 2.232 60.332 58.100 0.000 0.000 1.149 155 Y CB -0.571 37.901 38.460 0.021 0.000 0.976 155 Y HN 0.475 nan 8.280 nan 0.000 0.505 156 N N -0.300 118.505 118.700 0.176 0.000 2.069 156 N HA -0.259 4.532 4.740 0.085 0.000 0.191 156 N C 2.013 177.528 175.510 0.007 0.000 1.031 156 N CA 1.266 54.369 53.050 0.088 0.000 0.852 156 N CB -0.420 38.145 38.487 0.129 0.000 1.018 156 N HN 0.466 nan 8.380 nan 0.000 0.423 157 A N 0.839 123.683 122.820 0.041 0.000 1.892 157 A HA -0.242 4.129 4.320 0.085 0.000 0.218 157 A C 2.320 179.836 177.584 -0.114 0.000 1.188 157 A CA 2.278 54.321 52.037 0.010 0.000 0.631 157 A CB -1.088 17.967 19.000 0.092 0.000 0.822 157 A HN 0.465 nan 8.150 nan 0.000 0.447 158 S N -0.584 114.996 115.700 -0.200 0.000 2.382 158 S HA -0.160 4.361 4.470 0.085 0.000 0.228 158 S C 1.854 176.310 174.600 -0.241 0.000 1.027 158 S CA 1.450 59.497 58.200 -0.255 0.000 0.991 158 S CB -0.239 62.779 63.200 -0.305 0.000 0.823 158 S HN 0.452 nan 8.310 nan 0.000 0.469 159 K N 1.385 121.622 120.400 -0.273 0.000 2.116 159 K HA 0.162 4.533 4.320 0.085 0.000 0.203 159 K C 2.414 178.930 176.600 -0.140 0.000 1.052 159 K CA 1.164 57.309 56.287 -0.236 0.000 0.952 159 K CB -1.338 30.996 32.500 -0.276 0.000 0.729 159 K HN 0.526 nan 8.250 nan 0.000 0.446 160 G N 1.314 110.045 108.800 -0.114 0.000 2.422 160 G HA2 -0.218 3.793 3.960 0.085 0.000 0.218 160 G HA3 -0.218 3.793 3.960 0.085 0.000 0.218 160 G C 1.701 176.540 174.900 -0.101 0.000 1.146 160 G CA 1.124 46.162 45.100 -0.104 0.000 0.769 160 G HN 0.355 nan 8.290 nan 0.000 0.547 161 A N 0.266 123.023 122.820 -0.104 0.000 1.877 161 A HA 0.059 4.430 4.320 0.085 0.000 0.216 161 A C 2.603 180.129 177.584 -0.096 0.000 1.186 161 A CA 1.837 53.813 52.037 -0.102 0.000 0.620 161 A CB -0.747 18.178 19.000 -0.124 0.000 0.822 161 A HN 0.248 nan 8.150 nan 0.000 0.443 162 V N 0.237 120.086 119.914 -0.108 0.000 2.332 162 V HA -0.286 3.885 4.120 0.085 0.000 0.248 162 V C 2.649 178.708 176.094 -0.059 0.000 1.055 162 V CA 2.353 64.601 62.300 -0.086 0.000 1.038 162 V CB -0.875 30.883 31.823 -0.109 0.000 0.651 162 V HN 0.677 nan 8.190 nan 0.000 0.450 163 R N -0.018 120.445 120.500 -0.062 0.000 2.094 163 R HA -0.180 4.211 4.340 0.085 0.000 0.239 163 R C 2.140 178.414 176.300 -0.043 0.000 1.137 163 R CA 2.124 58.204 56.100 -0.034 0.000 0.943 163 R CB -0.158 30.084 30.300 -0.097 0.000 0.850 163 R HN 0.396 nan 8.270 nan 0.000 0.433 164 I N 0.978 121.509 120.570 -0.064 0.000 2.703 164 I HA -0.141 4.080 4.170 0.085 0.000 0.259 164 I C 2.439 178.534 176.117 -0.037 0.000 1.151 164 I CA 0.689 61.957 61.300 -0.053 0.000 1.470 164 I CB -1.066 36.897 38.000 -0.062 0.000 1.112 164 I HN 0.367 nan 8.210 nan 0.000 0.437 165 M N 1.098 120.675 119.600 -0.040 0.000 2.108 165 M HA -0.147 4.384 4.480 0.085 0.000 0.261 165 M C 2.156 178.454 176.300 -0.003 0.000 1.066 165 M CA 2.022 57.308 55.300 -0.024 0.000 1.107 165 M CB -0.932 31.651 32.600 -0.028 0.000 1.356 165 M HN -0.044 nan 8.290 nan 0.000 0.406 166 S N 0.607 116.306 115.700 -0.001 0.000 2.399 166 S HA -0.082 4.439 4.470 0.085 0.000 0.231 166 S C 1.831 176.443 174.600 0.020 0.000 1.022 166 S CA 1.539 59.748 58.200 0.016 0.000 0.983 166 S CB -0.344 62.871 63.200 0.027 0.000 0.803 166 S HN 0.595 nan 8.310 nan 0.000 0.480 167 K N 1.115 121.521 120.400 0.009 0.000 2.057 167 K HA -0.059 4.312 4.320 0.085 0.000 0.207 167 K C 2.525 179.124 176.600 -0.003 0.000 1.049 167 K CA 1.333 57.622 56.287 0.003 0.000 0.931 167 K CB -0.376 32.118 32.500 -0.009 0.000 0.714 167 K HN 0.256 nan 8.250 nan 0.000 0.440 168 S N 0.849 116.546 115.700 -0.005 0.000 2.359 168 S HA -0.217 4.304 4.470 0.085 0.000 0.223 168 S C 2.132 176.733 174.600 0.002 0.000 1.039 168 S CA 1.499 59.695 58.200 -0.005 0.000 1.042 168 S CB -0.281 62.916 63.200 -0.005 0.000 0.915 168 S HN 0.383 nan 8.310 nan 0.000 0.439 169 A N 1.470 124.299 122.820 0.016 0.000 1.902 169 A HA 0.168 4.539 4.320 0.085 0.000 0.217 169 A C 2.512 180.108 177.584 0.021 0.000 1.181 169 A CA 2.020 54.073 52.037 0.026 0.000 0.623 169 A CB -1.499 17.521 19.000 0.033 0.000 0.818 169 A HN 0.828 nan 8.150 nan 0.000 0.443 170 A N -0.177 122.654 122.820 0.017 0.000 1.883 170 A HA -0.120 4.251 4.320 0.085 0.000 0.217 170 A C 2.205 179.783 177.584 -0.010 0.000 1.186 170 A CA 1.682 53.726 52.037 0.013 0.000 0.624 170 A CB -0.687 18.323 19.000 0.016 0.000 0.822 170 A HN 0.487 nan 8.150 nan 0.000 0.444 171 L N -0.877 120.334 121.223 -0.019 0.000 2.017 171 L HA -0.198 4.193 4.340 0.085 0.000 0.208 171 L C 2.465 179.298 176.870 -0.060 0.000 1.073 171 L CA 1.784 56.601 54.840 -0.037 0.000 0.745 171 L CB -0.631 41.408 42.059 -0.033 0.000 0.894 171 L HN 0.445 nan 8.230 nan 0.000 0.432 172 D N -0.515 119.849 120.400 -0.059 0.000 2.123 172 D HA -0.197 4.494 4.640 0.085 0.000 0.196 172 D C 2.190 178.364 176.300 -0.211 0.000 0.992 172 D CA 1.421 55.356 54.000 -0.109 0.000 0.833 172 D CB -0.020 40.744 40.800 -0.060 0.000 0.954 172 D HN 0.315 nan 8.370 nan 0.000 0.455 173 C N 0.086 119.320 119.300 -0.110 0.000 2.435 173 C HA 0.162 4.674 4.460 0.085 0.000 0.279 173 C C 2.837 177.765 174.990 -0.103 0.000 1.321 173 C CA 0.690 59.657 59.018 -0.084 0.000 1.752 173 C CB -1.171 26.634 27.740 0.109 0.000 1.959 173 C HN 0.458 nan 8.230 nan 0.000 0.500 174 A N 0.516 123.294 122.820 -0.070 0.000 1.872 174 A HA -0.035 4.336 4.320 0.085 0.000 0.214 174 A C 2.076 179.613 177.584 -0.078 0.000 1.187 174 A CA 1.254 53.263 52.037 -0.048 0.000 0.614 174 A CB -0.587 18.391 19.000 -0.037 0.000 0.826 174 A HN 0.572 nan 8.150 nan 0.000 0.442 175 L N -0.832 120.325 121.223 -0.110 0.000 2.131 175 L HA -0.135 4.256 4.340 0.085 0.000 0.210 175 L C 2.022 178.800 176.870 -0.152 0.000 1.092 175 L CA 1.375 56.150 54.840 -0.108 0.000 0.759 175 L CB -0.266 41.731 42.059 -0.102 0.000 0.903 175 L HN 0.305 nan 8.230 nan 0.000 0.435 176 K N -0.611 119.617 120.400 -0.287 0.000 2.404 176 K HA 0.020 4.391 4.320 0.085 0.000 0.194 176 K C -0.433 176.043 176.600 -0.206 0.000 1.023 176 K CA -0.013 56.048 56.287 -0.376 0.000 1.094 176 K CB 0.274 32.243 32.500 -0.884 0.000 0.841 176 K HN 0.114 nan 8.250 nan 0.000 0.523 177 D N -0.023 120.320 120.400 -0.095 0.000 2.723 177 D HA -0.231 4.461 4.640 0.085 0.000 0.236 177 D C -0.018 176.378 176.300 0.159 0.000 1.138 177 D CA 0.934 54.953 54.000 0.031 0.000 0.676 177 D CB -1.679 39.144 40.800 0.038 0.000 1.069 177 D HN 0.503 nan 8.370 nan 0.000 0.430 178 Y N -0.229 120.074 120.300 0.004 0.000 2.561 178 Y HA -0.104 4.497 4.550 0.085 0.000 0.291 178 Y C 1.398 177.299 175.900 0.003 0.000 1.141 178 Y CA 0.206 58.306 58.100 -0.000 0.000 1.303 178 Y CB 0.364 38.821 38.460 -0.005 0.000 1.015 178 Y HN 0.060 nan 8.280 nan 0.000 0.547 179 D N 0.472 120.965 120.400 0.156 0.000 2.746 179 D HA -0.166 4.525 4.640 0.085 0.000 0.236 179 D C -1.522 174.824 176.300 0.077 0.000 1.129 179 D CA 0.344 54.397 54.000 0.088 0.000 0.691 179 D CB -1.199 39.637 40.800 0.059 0.000 1.077 179 D HN -0.020 nan 8.370 nan 0.000 0.432 180 V N 1.150 121.126 119.914 0.103 0.000 2.577 180 V HA 0.539 4.711 4.120 0.085 0.000 0.303 180 V C 0.563 176.697 176.094 0.067 0.000 1.042 180 V CA -0.813 61.535 62.300 0.080 0.000 0.872 180 V CB 2.024 33.907 31.823 0.099 0.000 0.998 180 V HN 0.107 nan 8.190 nan 0.000 0.423 181 R N 2.615 123.140 120.500 0.042 0.000 2.598 181 R HA 0.876 5.267 4.340 0.085 0.000 0.279 181 R C -1.377 174.945 176.300 0.037 0.000 0.984 181 R CA -0.745 55.373 56.100 0.031 0.000 0.999 181 R CB 2.290 32.597 30.300 0.011 0.000 1.114 181 R HN 0.507 nan 8.270 nan 0.000 0.493 182 V N 2.543 122.483 119.914 0.043 0.000 2.577 182 V HA 0.427 4.598 4.120 0.085 0.000 0.303 182 V C -0.607 175.534 176.094 0.079 0.000 1.042 182 V CA -0.936 61.395 62.300 0.052 0.000 0.872 182 V CB 1.745 33.596 31.823 0.045 0.000 0.998 182 V HN 0.791 nan 8.190 nan 0.000 0.423 183 N N 1.497 120.257 118.700 0.101 0.000 2.525 183 N HA 0.658 5.449 4.740 0.085 0.000 0.270 183 N C -0.806 174.809 175.510 0.174 0.000 1.321 183 N CA -0.530 52.632 53.050 0.186 0.000 0.797 183 N CB 2.886 41.519 38.487 0.243 0.000 1.529 183 N HN 0.770 nan 8.380 nan 0.000 0.491 184 T N -2.265 112.444 114.554 0.259 0.000 2.885 184 T HA 0.677 5.078 4.350 0.085 0.000 0.285 184 T C -0.355 174.493 174.700 0.246 0.000 1.019 184 T CA -0.608 61.586 62.100 0.155 0.000 1.010 184 T CB 1.373 70.300 68.868 0.098 0.000 1.022 184 T HN 0.103 nan 8.240 nan 0.000 0.466 185 V N 2.878 122.806 119.914 0.024 0.000 2.555 185 V HA 0.432 4.603 4.120 0.085 0.000 0.302 185 V C -0.449 175.562 176.094 -0.138 0.000 1.038 185 V CA -0.830 61.537 62.300 0.112 0.000 0.887 185 V CB 1.511 33.396 31.823 0.104 0.000 0.991 185 V HN 0.966 nan 8.190 nan 0.000 0.434 186 H N 3.875 123.048 119.070 0.171 0.000 2.675 186 H HA 0.305 4.930 4.556 0.114 0.000 0.258 186 H C -2.712 172.661 175.328 0.075 0.000 1.271 186 H CA -1.769 54.364 56.048 0.142 0.000 1.462 186 H CB 1.623 31.528 29.762 0.238 0.000 1.467 186 H HN 0.414 nan 8.280 nan 0.000 0.501 187 P HA 0.036 nan 4.420 nan 0.000 0.271 187 P C 0.916 178.202 177.300 -0.024 0.000 1.216 187 P CA 0.026 63.159 63.100 0.055 0.000 0.776 187 P CB 1.156 32.884 31.700 0.047 0.000 0.881 188 G N 1.534 110.289 108.800 -0.075 0.000 2.489 188 G HA2 0.183 4.194 3.960 0.085 0.000 0.271 188 G HA3 0.183 4.194 3.960 0.085 0.000 0.271 188 G C -0.779 174.029 174.900 -0.153 0.000 1.427 188 G CA -0.604 44.346 45.100 -0.250 0.000 1.057 188 G HN 0.400 nan 8.290 nan 0.000 0.532 189 Y N -0.480 119.801 120.300 -0.032 0.000 2.610 189 Y HA 0.253 4.858 4.550 0.093 0.000 0.332 189 Y C 0.559 176.473 175.900 0.024 0.000 1.201 189 Y CA -0.198 57.900 58.100 -0.003 0.000 1.465 189 Y CB 0.579 39.051 38.460 0.020 0.000 1.283 189 Y HN -0.076 nan 8.280 nan 0.000 0.563 190 I N 3.999 124.687 120.570 0.198 0.000 2.499 190 I HA 0.166 4.387 4.170 0.085 0.000 0.288 190 I C -0.295 175.881 176.117 0.098 0.000 1.048 190 I CA -1.284 60.092 61.300 0.126 0.000 1.062 190 I CB 1.835 39.889 38.000 0.089 0.000 1.238 190 I HN 0.579 nan 8.210 nan 0.000 0.426 191 K N 5.132 125.585 120.400 0.088 0.000 2.379 191 K HA 0.397 4.768 4.320 0.085 0.000 0.284 191 K C -0.172 176.453 176.600 0.042 0.000 1.044 191 K CA 0.190 56.513 56.287 0.059 0.000 0.974 191 K CB 0.647 33.184 32.500 0.061 0.000 0.962 191 K HN 0.872 nan 8.250 nan 0.000 0.474 192 T N 0.949 115.521 114.554 0.029 0.000 2.841 192 T HA 0.329 4.730 4.350 0.085 0.000 0.296 192 T C -2.367 172.340 174.700 0.011 0.000 1.166 192 T CA -1.740 60.371 62.100 0.019 0.000 1.007 192 T CB 1.636 70.515 68.868 0.019 0.000 1.253 192 T HN 0.236 nan 8.240 nan 0.000 0.511 193 P HA 0.003 nan 4.420 nan 0.000 0.216 193 P C 1.669 178.970 177.300 0.001 0.000 1.150 193 P CA 0.916 64.017 63.100 0.002 0.000 0.843 193 P CB -0.065 31.635 31.700 -0.001 0.000 0.787 194 L N -1.552 119.674 121.223 0.004 0.000 2.141 194 L HA -0.133 4.258 4.340 0.085 0.000 0.209 194 L C 2.280 179.149 176.870 -0.003 0.000 1.094 194 L CA 1.157 55.999 54.840 0.002 0.000 0.763 194 L CB -0.835 41.229 42.059 0.007 0.000 0.908 194 L HN -0.109 nan 8.230 nan 0.000 0.437 195 V N -0.568 119.346 119.914 -0.001 0.000 2.358 195 V HA -0.254 3.918 4.120 0.085 0.000 0.246 195 V C 1.932 178.019 176.094 -0.012 0.000 1.047 195 V CA 1.693 63.987 62.300 -0.010 0.000 1.035 195 V CB -0.473 31.348 31.823 -0.004 0.000 0.658 195 V HN 0.399 nan 8.190 nan 0.000 0.452 196 D N 0.179 120.576 120.400 -0.004 0.000 2.263 196 D HA -0.127 4.564 4.640 0.085 0.000 0.208 196 D C 1.516 177.811 176.300 -0.008 0.000 0.971 196 D CA 1.072 55.069 54.000 -0.005 0.000 0.867 196 D CB -0.194 40.606 40.800 -0.001 0.000 0.929 196 D HN 0.451 nan 8.370 nan 0.000 0.492 197 D N -0.313 120.082 120.400 -0.008 0.000 2.349 197 D HA 0.064 4.755 4.640 0.085 0.000 0.214 197 D C 0.384 176.678 176.300 -0.011 0.000 1.063 197 D CA -0.088 53.907 54.000 -0.009 0.000 0.847 197 D CB 0.655 41.450 40.800 -0.007 0.000 0.933 197 D HN 0.181 nan 8.370 nan 0.000 0.513 198 L N 2.442 123.656 121.223 -0.015 0.000 2.287 198 L HA 0.289 4.680 4.340 0.085 0.000 0.280 198 L C -2.442 174.414 176.870 -0.023 0.000 1.055 198 L CA -1.778 53.050 54.840 -0.020 0.000 0.863 198 L CB 1.260 43.303 42.059 -0.027 0.000 1.245 198 L HN -0.343 nan 8.230 nan 0.000 0.432 199 P HA 0.110 nan 4.420 nan 0.000 0.263 199 P C 0.738 178.025 177.300 -0.023 0.000 1.195 199 P CA 0.658 63.748 63.100 -0.017 0.000 0.762 199 P CB 0.863 32.555 31.700 -0.013 0.000 0.799 200 G N 2.906 111.691 108.800 -0.024 0.000 2.199 200 G HA2 -0.339 3.672 3.960 0.085 0.000 0.254 200 G HA3 -0.339 3.672 3.960 0.085 0.000 0.254 200 G C 1.155 176.027 174.900 -0.047 0.000 0.982 200 G CA 0.434 45.517 45.100 -0.029 0.000 0.632 200 G HN 0.647 nan 8.290 nan 0.000 0.529 201 A N 0.411 123.196 122.820 -0.059 0.000 1.855 201 A HA 0.178 4.549 4.320 0.085 0.000 0.215 201 A C 1.984 179.491 177.584 -0.128 0.000 1.191 201 A CA 2.347 54.325 52.037 -0.099 0.000 0.613 201 A CB -0.480 18.463 19.000 -0.095 0.000 0.829 201 A HN 0.780 nan 8.150 nan 0.000 0.442 202 E N -0.156 119.994 120.200 -0.084 0.000 2.058 202 E HA -0.283 4.118 4.350 0.085 0.000 0.194 202 E C 2.006 178.574 176.600 -0.053 0.000 0.997 202 E CA 1.562 57.922 56.400 -0.067 0.000 0.801 202 E CB -0.208 29.480 29.700 -0.019 0.000 0.746 202 E HN 0.741 nan 8.360 nan 0.000 0.450 203 E N -0.143 120.035 120.200 -0.036 0.000 2.077 203 E HA -0.227 4.174 4.350 0.085 0.000 0.193 203 E C 1.937 178.518 176.600 -0.031 0.000 0.989 203 E CA 1.169 57.557 56.400 -0.020 0.000 0.800 203 E CB -0.201 29.491 29.700 -0.013 0.000 0.746 203 E HN 0.361 nan 8.360 nan 0.000 0.452 204 A N 0.792 123.577 122.820 -0.058 0.000 1.902 204 A HA -0.143 4.228 4.320 0.085 0.000 0.217 204 A C 2.072 179.617 177.584 -0.065 0.000 1.181 204 A CA 1.491 53.495 52.037 -0.055 0.000 0.623 204 A CB -0.279 18.682 19.000 -0.064 0.000 0.818 204 A HN 0.295 nan 8.150 nan 0.000 0.443 205 M N 0.211 119.709 119.600 -0.170 0.000 2.595 205 M HA 0.089 4.620 4.480 0.085 0.000 0.248 205 M C 1.417 177.754 176.300 0.063 0.000 1.119 205 M CA 0.757 55.942 55.300 -0.191 0.000 1.079 205 M CB -0.939 31.046 32.600 -1.025 0.000 1.472 205 M HN 0.320 nan 8.290 nan 0.000 0.501 206 S N -0.356 115.358 115.700 0.023 0.000 2.548 206 S HA 0.094 4.615 4.470 0.085 0.000 0.215 206 S C 0.840 175.469 174.600 0.048 0.000 0.976 206 S CA -0.101 58.135 58.200 0.059 0.000 0.908 206 S CB 0.215 63.451 63.200 0.060 0.000 0.781 206 S HN 0.416 nan 8.310 nan 0.000 0.519 207 Q N 1.658 121.479 119.800 0.035 0.000 2.395 207 Q HA 0.172 4.563 4.340 0.085 0.000 0.271 207 Q C 1.016 177.027 176.000 0.019 0.000 1.026 207 Q CA 0.104 55.921 55.803 0.023 0.000 0.900 207 Q CB 0.338 29.084 28.738 0.014 0.000 1.266 207 Q HN 0.142 nan 8.270 nan 0.000 0.430 208 R N 0.940 121.444 120.500 0.005 0.000 2.152 208 R HA -0.082 4.309 4.340 0.085 0.000 0.232 208 R C 1.852 178.130 176.300 -0.037 0.000 1.117 208 R CA 1.532 57.626 56.100 -0.010 0.000 0.981 208 R CB -0.963 29.332 30.300 -0.008 0.000 0.870 208 R HN 0.800 nan 8.270 nan 0.000 0.451 209 T N -1.174 113.357 114.554 -0.037 0.000 3.051 209 T HA 0.021 4.422 4.350 0.085 0.000 0.269 209 T C 1.466 176.093 174.700 -0.121 0.000 1.127 209 T CA 0.709 62.769 62.100 -0.067 0.000 1.107 209 T CB 0.170 69.014 68.868 -0.040 0.000 0.898 209 T HN -0.025 nan 8.240 nan 0.000 0.517 210 K N 1.203 121.555 120.400 -0.080 0.000 2.290 210 K HA 0.242 4.613 4.320 0.085 0.000 0.225 210 K C 0.623 177.161 176.600 -0.104 0.000 1.060 210 K CA 0.685 56.915 56.287 -0.095 0.000 0.903 210 K CB -0.390 32.231 32.500 0.202 0.000 1.158 210 K HN 0.209 nan 8.250 nan 0.000 0.460 211 T N 4.105 118.716 114.554 0.096 0.000 2.770 211 T HA 0.246 4.647 4.350 0.085 0.000 0.297 211 T C -2.219 172.482 174.700 0.002 0.000 0.997 211 T CA -1.539 60.622 62.100 0.101 0.000 0.949 211 T CB 1.989 70.964 68.868 0.179 0.000 0.941 211 T HN -0.122 nan 8.240 nan 0.000 0.457 212 P HA -0.068 nan 4.420 nan 0.000 0.216 212 P C 1.478 178.759 177.300 -0.031 0.000 1.150 212 P CA 1.195 64.274 63.100 -0.034 0.000 0.843 212 P CB 0.019 31.696 31.700 -0.038 0.000 0.787 213 M N -2.484 117.075 119.600 -0.069 0.000 2.632 213 M HA 0.058 4.589 4.480 0.085 0.000 0.256 213 M C 1.162 177.431 176.300 -0.052 0.000 1.080 213 M CA 1.210 56.453 55.300 -0.095 0.000 1.084 213 M CB -0.822 31.623 32.600 -0.259 0.000 1.439 213 M HN 0.065 nan 8.290 nan 0.000 0.509 214 G N 1.778 110.558 108.800 -0.033 0.000 2.160 214 G HA2 -0.253 3.758 3.960 0.085 0.000 0.251 214 G HA3 -0.253 3.758 3.960 0.085 0.000 0.251 214 G C -0.009 174.967 174.900 0.126 0.000 1.008 214 G CA 0.697 45.826 45.100 0.049 0.000 0.724 214 G HN 0.749 nan 8.290 nan 0.000 0.514 215 H N -2.083 117.027 119.070 0.065 0.000 2.967 215 H HA 0.637 5.246 4.556 0.088 0.000 0.318 215 H C -0.045 175.341 175.328 0.097 0.000 1.375 215 H CA -0.713 55.374 56.048 0.065 0.000 1.132 215 H CB 1.063 30.855 29.762 0.050 0.000 1.848 215 H HN 0.629 nan 8.280 nan 0.000 0.524 216 I N -0.523 120.171 120.570 0.207 0.000 3.062 216 I HA 0.776 4.997 4.170 0.085 0.000 0.316 216 I C 0.506 176.778 176.117 0.257 0.000 1.041 216 I CA -0.814 60.592 61.300 0.178 0.000 1.069 216 I CB 1.563 39.672 38.000 0.181 0.000 1.300 216 I HN 0.655 nan 8.210 nan 0.000 0.518 217 G N 1.275 110.185 108.800 0.183 0.000 2.532 217 G HA2 0.568 4.579 3.960 0.085 0.000 0.291 217 G HA3 0.568 4.579 3.960 0.085 0.000 0.291 217 G C -1.051 173.935 174.900 0.142 0.000 1.349 217 G CA -0.578 44.628 45.100 0.176 0.000 1.038 217 G HN 0.928 nan 8.290 nan 0.000 0.518 218 E N -1.357 118.912 120.200 0.116 0.000 2.393 218 E HA 0.411 4.812 4.350 0.085 0.000 0.273 218 E C -2.512 174.123 176.600 0.058 0.000 0.918 218 E CA -1.816 54.632 56.400 0.080 0.000 0.773 218 E CB 2.428 32.172 29.700 0.073 0.000 1.275 218 E HN 0.075 nan 8.360 nan 0.000 0.451 219 P HA -0.186 nan 4.420 nan 0.000 0.216 219 P C 0.654 177.936 177.300 -0.030 0.000 1.150 219 P CA 1.225 64.325 63.100 0.001 0.000 0.843 219 P CB 0.090 31.782 31.700 -0.014 0.000 0.787 220 N N -0.779 117.895 118.700 -0.043 0.000 2.289 220 N HA -0.128 4.664 4.740 0.085 0.000 0.184 220 N C 1.201 176.685 175.510 -0.044 0.000 1.016 220 N CA 0.991 53.952 53.050 -0.149 0.000 0.872 220 N CB -0.830 37.572 38.487 -0.141 0.000 0.973 220 N HN 0.202 nan 8.380 nan 0.000 0.433 221 D N 0.671 121.126 120.400 0.091 0.000 2.149 221 D HA -0.112 4.579 4.640 0.085 0.000 0.198 221 D C 1.782 178.160 176.300 0.130 0.000 0.990 221 D CA 0.709 54.807 54.000 0.164 0.000 0.839 221 D CB 0.052 40.935 40.800 0.138 0.000 0.948 221 D HN 0.231 nan 8.370 nan 0.000 0.460 222 I N 0.939 121.548 120.570 0.066 0.000 2.584 222 I HA -0.047 4.174 4.170 0.085 0.000 0.255 222 I C 2.517 178.650 176.117 0.028 0.000 1.145 222 I CA 0.257 61.592 61.300 0.057 0.000 1.462 222 I CB -1.405 36.616 38.000 0.035 0.000 1.102 222 I HN -0.154 nan 8.210 nan 0.000 0.433 223 A N 0.598 123.382 122.820 -0.060 0.000 1.883 223 A HA -0.244 4.128 4.320 0.085 0.000 0.217 223 A C 2.282 179.862 177.584 -0.007 0.000 1.186 223 A CA 1.604 53.571 52.037 -0.117 0.000 0.624 223 A CB -1.146 17.691 19.000 -0.273 0.000 0.822 223 A HN 0.421 nan 8.150 nan 0.000 0.444 224 Y N -1.502 118.858 120.300 0.101 0.000 2.242 224 Y HA -0.128 4.472 4.550 0.083 0.000 0.291 224 Y C 2.245 178.222 175.900 0.129 0.000 1.137 224 Y CA 0.867 59.034 58.100 0.111 0.000 1.181 224 Y CB -0.168 38.340 38.460 0.079 0.000 0.989 224 Y HN 0.370 nan 8.280 nan 0.000 0.527 225 I N -0.603 120.127 120.570 0.266 0.000 2.394 225 I HA -0.266 3.955 4.170 0.085 0.000 0.251 225 I C 1.995 178.233 176.117 0.202 0.000 1.136 225 I CA 1.088 62.516 61.300 0.213 0.000 1.425 225 I CB -0.524 37.584 38.000 0.180 0.000 1.079 225 I HN 0.239 nan 8.210 nan 0.000 0.425 226 C N -0.805 118.613 119.300 0.196 0.000 2.440 226 C HA -0.093 4.418 4.460 0.085 0.000 0.278 226 C C 2.814 178.009 174.990 0.343 0.000 1.295 226 C CA 0.836 59.998 59.018 0.240 0.000 1.738 226 C CB -0.993 26.866 27.740 0.198 0.000 1.987 226 C HN 0.412 nan 8.230 nan 0.000 0.492 227 V N 0.209 120.338 119.914 0.358 0.000 2.287 227 V HA -0.276 3.895 4.120 0.085 0.000 0.248 227 V C 2.153 178.288 176.094 0.068 0.000 1.053 227 V CA 2.481 64.886 62.300 0.174 0.000 1.027 227 V CB -0.999 30.952 31.823 0.213 0.000 0.646 227 V HN 0.622 nan 8.190 nan 0.000 0.447 228 Y N 0.648 120.965 120.300 0.028 0.000 2.128 228 Y HA -0.250 4.350 4.550 0.082 0.000 0.284 228 Y C 2.183 178.032 175.900 -0.083 0.000 1.154 228 Y CA 1.833 59.916 58.100 -0.028 0.000 1.149 228 Y CB -0.393 38.051 38.460 -0.027 0.000 0.976 228 Y HN 0.160 nan 8.280 nan 0.000 0.505 229 L N -0.246 120.822 121.223 -0.259 0.000 2.141 229 L HA -0.141 4.251 4.340 0.085 0.000 0.209 229 L C 2.703 179.428 176.870 -0.242 0.000 1.094 229 L CA 0.993 55.610 54.840 -0.371 0.000 0.763 229 L CB -0.800 41.123 42.059 -0.227 0.000 0.908 229 L HN 0.378 nan 8.230 nan 0.000 0.437 230 A N -1.120 121.602 122.820 -0.162 0.000 2.016 230 A HA -0.052 4.319 4.320 0.085 0.000 0.217 230 A C 1.606 179.051 177.584 -0.231 0.000 1.162 230 A CA 0.605 52.528 52.037 -0.191 0.000 0.662 230 A CB -0.218 18.575 19.000 -0.346 0.000 0.812 230 A HN 0.317 nan 8.150 nan 0.000 0.450 231 S N -0.510 115.043 115.700 -0.244 0.000 2.593 231 S HA 0.092 4.614 4.470 0.085 0.000 0.269 231 S C 0.806 175.296 174.600 -0.184 0.000 1.334 231 S CA -0.137 57.944 58.200 -0.198 0.000 1.015 231 S CB 0.160 63.270 63.200 -0.150 0.000 0.912 231 S HN 0.551 nan 8.310 nan 0.000 0.541 232 N N 1.443 120.069 118.700 -0.122 0.000 2.550 232 N HA -0.043 4.749 4.740 0.085 0.000 0.186 232 N C 1.223 176.685 175.510 -0.080 0.000 1.110 232 N CA 0.487 53.484 53.050 -0.088 0.000 0.912 232 N CB 0.018 38.473 38.487 -0.053 0.000 0.968 232 N HN 0.672 nan 8.380 nan 0.000 0.448 233 E N 0.363 120.508 120.200 -0.093 0.000 2.209 233 E HA -0.144 4.257 4.350 0.085 0.000 0.196 233 E C 1.066 177.612 176.600 -0.091 0.000 0.993 233 E CA 1.195 57.572 56.400 -0.038 0.000 0.819 233 E CB 0.010 29.734 29.700 0.041 0.000 0.745 233 E HN 0.380 nan 8.360 nan 0.000 0.477 234 S N 0.498 116.005 115.700 -0.322 0.000 2.573 234 S HA 0.111 4.633 4.470 0.085 0.000 0.244 234 S C 1.220 175.753 174.600 -0.111 0.000 0.984 234 S CA -0.526 57.447 58.200 -0.378 0.000 1.001 234 S CB 0.001 62.611 63.200 -0.983 0.000 0.788 234 S HN 0.235 nan 8.310 nan 0.000 0.456 235 K N -0.034 120.355 120.400 -0.019 0.000 2.360 235 K HA -0.054 4.317 4.320 0.085 0.000 0.201 235 K C 1.023 177.725 176.600 0.170 0.000 1.046 235 K CA 0.955 57.271 56.287 0.048 0.000 0.940 235 K CB -0.395 32.132 32.500 0.045 0.000 0.748 235 K HN 0.434 nan 8.250 nan 0.000 0.465 236 F N 1.552 121.512 119.950 0.017 0.000 2.695 236 F HA 0.396 4.977 4.527 0.091 0.000 0.303 236 F C 0.106 175.953 175.800 0.078 0.000 1.091 236 F CA -1.284 56.744 58.000 0.046 0.000 1.300 236 F CB 0.518 39.551 39.000 0.055 0.000 1.071 236 F HN 0.017 nan 8.300 nan 0.000 0.578 237 A N 0.795 123.668 122.820 0.088 0.000 2.252 237 A HA 0.603 4.974 4.320 0.085 0.000 0.309 237 A C -0.111 177.505 177.584 0.052 0.000 1.285 237 A CA 0.011 52.107 52.037 0.099 0.000 0.900 237 A CB 0.234 19.382 19.000 0.247 0.000 1.157 237 A HN 0.193 nan 8.150 nan 0.000 0.536 238 T N 0.892 115.456 114.554 0.017 0.000 2.932 238 T HA 0.541 4.942 4.350 0.085 0.000 0.318 238 T C 0.647 175.366 174.700 0.031 0.000 1.265 238 T CA 0.793 62.910 62.100 0.029 0.000 1.036 238 T CB 1.007 69.867 68.868 -0.013 0.000 1.209 238 T HN 2.316 nan 8.240 nan 0.000 0.484 239 G N 2.214 111.051 108.800 0.062 0.000 2.153 239 G HA2 -0.195 3.816 3.960 0.085 0.000 0.252 239 G HA3 -0.195 3.816 3.960 0.085 0.000 0.252 239 G C 0.134 175.072 174.900 0.063 0.000 0.994 239 G CA 0.535 45.663 45.100 0.046 0.000 0.698 239 G HN 0.941 nan 8.290 nan 0.000 0.521 240 S N -0.631 115.151 115.700 0.136 0.000 2.648 240 S HA 0.687 5.208 4.470 0.085 0.000 0.305 240 S C -0.409 174.282 174.600 0.151 0.000 1.094 240 S CA -0.733 57.512 58.200 0.075 0.000 0.983 240 S CB 1.898 65.093 63.200 -0.009 0.000 1.101 240 S HN 0.358 nan 8.310 nan 0.000 0.514 241 E N 0.713 120.898 120.200 -0.025 0.000 2.151 241 E HA 0.465 4.866 4.350 0.085 0.000 0.275 241 E C -1.538 174.979 176.600 -0.138 0.000 0.936 241 E CA -0.156 56.342 56.400 0.164 0.000 0.777 241 E CB 0.881 30.681 29.700 0.167 0.000 1.108 241 E HN 0.351 nan 8.360 nan 0.000 0.401 242 F N 2.143 122.291 119.950 0.329 0.000 2.403 242 F HA 0.340 4.931 4.527 0.108 0.000 0.355 242 F C -0.474 175.462 175.800 0.226 0.000 1.119 242 F CA -0.977 57.151 58.000 0.214 0.000 1.007 242 F CB 1.096 40.216 39.000 0.200 0.000 1.194 242 F HN 0.153 nan 8.300 nan 0.000 0.443 243 V N 4.459 124.475 119.914 0.170 0.000 2.394 243 V HA 0.519 4.690 4.120 0.085 0.000 0.282 243 V C -0.373 175.771 176.094 0.084 0.000 1.031 243 V CA -0.743 61.614 62.300 0.096 0.000 0.881 243 V CB 1.758 33.493 31.823 -0.147 0.000 0.982 243 V HN 0.439 nan 8.190 nan 0.000 0.451 244 V N 4.820 124.791 119.914 0.096 0.000 2.380 244 V HA 0.403 4.575 4.120 0.085 0.000 0.272 244 V C -0.197 175.924 176.094 0.045 0.000 1.011 244 V CA -0.344 62.003 62.300 0.078 0.000 0.826 244 V CB 1.206 33.095 31.823 0.111 0.000 1.040 244 V HN 1.072 nan 8.190 nan 0.000 0.441 245 D N 2.032 122.442 120.400 0.018 0.000 2.563 245 D HA 0.173 4.864 4.640 0.085 0.000 0.256 245 D C 1.269 177.579 176.300 0.016 0.000 1.400 245 D CA 0.437 54.435 54.000 -0.005 0.000 0.800 245 D CB 0.590 41.369 40.800 -0.035 0.000 1.145 245 D HN 0.751 nan 8.370 nan 0.000 0.501 246 G N 0.381 109.185 108.800 0.006 0.000 2.168 246 G HA2 -0.075 3.936 3.960 0.085 0.000 0.257 246 G HA3 -0.075 3.936 3.960 0.085 0.000 0.257 246 G C 1.264 176.157 174.900 -0.011 0.000 0.997 246 G CA 0.814 45.899 45.100 -0.024 0.000 0.708 246 G HN 1.491 nan 8.290 nan 0.000 0.520 247 G N -1.945 106.858 108.800 0.004 0.000 2.175 247 G HA2 -0.288 3.723 3.960 0.085 0.000 0.244 247 G HA3 -0.288 3.723 3.960 0.085 0.000 0.244 247 G C 0.887 175.798 174.900 0.018 0.000 0.982 247 G CA 1.268 46.365 45.100 -0.005 0.000 0.641 247 G HN 1.443 nan 8.290 nan 0.000 0.527 248 Y N 1.933 122.184 120.300 -0.081 0.000 2.114 248 Y HA -0.212 4.384 4.550 0.076 0.000 0.282 248 Y C 3.076 178.928 175.900 -0.080 0.000 1.165 248 Y CA 3.435 61.487 58.100 -0.081 0.000 1.148 248 Y CB -0.007 38.372 38.460 -0.135 0.000 0.972 248 Y HN 0.512 nan 8.280 nan 0.000 0.504 249 T N -2.528 112.122 114.554 0.160 0.000 3.100 249 T HA 0.215 4.616 4.350 0.085 0.000 0.253 249 T C 1.692 176.365 174.700 -0.045 0.000 1.118 249 T CA 0.398 62.530 62.100 0.054 0.000 1.058 249 T CB -0.233 68.592 68.868 -0.070 0.000 0.953 249 T HN 0.347 nan 8.240 nan 0.000 0.515 250 A N 1.449 124.236 122.820 -0.054 0.000 2.119 250 A HA 0.145 4.516 4.320 0.085 0.000 0.217 250 A C 1.428 178.978 177.584 -0.056 0.000 1.153 250 A CA 0.314 52.313 52.037 -0.063 0.000 0.692 250 A CB -0.337 18.629 19.000 -0.057 0.000 0.799 250 A HN 0.843 nan 8.150 nan 0.000 0.458 251 Q N 0.000 119.761 119.800 -0.066 0.000 2.315 251 Q HA 0.000 4.391 4.340 0.085 0.000 0.214 251 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 251 Q CB 0.000 28.687 28.738 -0.085 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481