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 1ypi_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKWV ILGHSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDWTNVV VAYEPVWAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.623 177.584 0.065 0.000 1.274 2 A CA 0.000 52.069 52.037 0.054 0.000 0.836 2 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 R N 0.834 121.385 120.500 0.086 0.000 2.510 3 R HA 0.437 4.777 4.340 -0.000 0.000 0.294 3 R C -0.784 175.599 176.300 0.138 0.000 1.056 3 R CA -0.452 55.709 56.100 0.102 0.000 0.918 3 R CB 1.908 32.267 30.300 0.097 0.000 1.187 3 R HN 0.498 nan 8.270 nan 0.000 0.437 4 T N 3.993 118.632 114.554 0.142 0.000 2.829 4 T HA -0.023 4.327 4.350 -0.000 0.000 0.293 4 T C 0.026 174.862 174.700 0.227 0.000 0.970 4 T CA 0.375 62.578 62.100 0.172 0.000 1.168 4 T CB -0.139 68.820 68.868 0.152 0.000 0.911 4 T HN 0.205 nan 8.240 nan 0.000 0.535 5 F N 5.364 125.360 119.950 0.078 0.000 2.612 5 F HA 0.268 4.795 4.527 0.000 0.000 0.389 5 F C -0.265 175.607 175.800 0.120 0.000 1.055 5 F CA -0.717 57.329 58.000 0.078 0.000 1.232 5 F CB -0.119 38.907 39.000 0.044 0.000 1.044 5 F HN 0.465 nan 8.300 nan 0.000 0.560 6 F N 6.792 126.397 119.950 -0.575 0.000 2.507 6 F HA 0.648 5.175 4.527 0.000 0.000 0.325 6 F C -1.720 173.769 175.800 -0.519 0.000 1.116 6 F CA -1.277 56.472 58.000 -0.417 0.000 0.930 6 F CB 1.282 40.124 39.000 -0.263 0.000 1.146 6 F HN 0.111 nan 8.300 nan 0.000 0.447 7 V N 5.525 125.035 119.914 -0.672 0.000 2.407 7 V HA 0.746 4.866 4.120 -0.000 0.000 0.291 7 V C 0.108 176.001 176.094 -0.335 0.000 1.018 7 V CA -0.529 61.571 62.300 -0.335 0.000 0.842 7 V CB 1.221 32.893 31.823 -0.252 0.000 0.996 7 V HN 1.047 nan 8.190 nan 0.000 0.426 8 G N 2.417 111.223 108.800 0.010 0.000 2.448 8 G HA2 0.661 4.621 3.960 -0.000 0.000 0.324 8 G HA3 0.661 4.621 3.960 -0.000 0.000 0.324 8 G C -0.291 174.711 174.900 0.170 0.000 1.203 8 G CA -0.635 44.485 45.100 0.033 0.000 0.954 8 G HN 1.002 nan 8.290 nan 0.000 0.480 9 G N 0.291 109.146 108.800 0.091 0.000 2.744 9 G HA2 0.382 4.342 3.960 -0.000 0.000 0.309 9 G HA3 0.382 4.342 3.960 -0.000 0.000 0.309 9 G C -0.701 174.185 174.900 -0.024 0.000 1.328 9 G CA -0.627 44.457 45.100 -0.027 0.000 1.034 9 G HN 0.565 nan 8.290 nan 0.000 0.518 10 N N 2.535 121.249 118.700 0.024 0.000 2.437 10 N HA 0.236 4.975 4.740 -0.000 0.000 0.243 10 N C 0.695 176.287 175.510 0.136 0.000 1.041 10 N CA -0.964 52.090 53.050 0.006 0.000 0.940 10 N CB 0.356 38.826 38.487 -0.027 0.000 1.133 10 N HN 0.188 nan 8.380 nan 0.000 0.506 11 F N 3.193 123.066 119.950 -0.128 0.000 2.325 11 F HA 0.105 4.632 4.527 -0.000 0.000 0.299 11 F C 1.510 177.257 175.800 -0.088 0.000 1.090 11 F CA 0.235 58.164 58.000 -0.117 0.000 1.392 11 F CB -0.702 38.244 39.000 -0.089 0.000 1.053 11 F HN 0.515 nan 8.300 nan 0.000 0.521 12 K N -1.158 119.299 120.400 0.095 0.000 2.147 12 K HA -0.289 4.031 4.320 -0.000 0.000 0.295 12 K C -0.252 176.372 176.600 0.039 0.000 1.670 12 K CA 0.911 57.202 56.287 0.005 0.000 0.554 12 K CB -1.565 30.923 32.500 -0.020 0.000 0.875 12 K HN 0.013 nan 8.250 nan 0.000 0.734 13 L N 3.406 124.643 121.223 0.023 0.000 2.466 13 L HA 0.283 4.623 4.340 -0.000 0.000 0.248 13 L C -0.969 175.933 176.870 0.053 0.000 1.240 13 L CA 0.420 55.280 54.840 0.034 0.000 1.180 13 L CB -0.872 41.189 42.059 0.003 0.000 1.413 13 L HN 0.345 nan 8.230 nan 0.000 0.406 14 N N 1.825 120.583 118.700 0.098 0.000 2.331 14 N HA 0.803 5.543 4.740 -0.000 0.000 0.280 14 N C -0.556 175.026 175.510 0.121 0.000 1.155 14 N CA -0.091 53.001 53.050 0.070 0.000 0.822 14 N CB 2.439 40.925 38.487 -0.001 0.000 1.619 14 N HN 0.366 nan 8.380 nan 0.000 0.476 15 G N 0.073 108.892 108.800 0.031 0.000 2.392 15 G HA2 0.231 4.191 3.960 -0.000 0.000 0.677 15 G HA3 0.231 4.191 3.960 -0.000 0.000 0.677 15 G C -1.253 173.577 174.900 -0.116 0.000 1.334 15 G CA -0.243 44.821 45.100 -0.060 0.000 0.961 15 G HN 0.999 nan 8.290 nan 0.000 0.616 16 S N -0.915 114.560 115.700 -0.376 0.000 2.596 16 S HA 0.684 5.154 4.470 -0.000 0.000 0.270 16 S C 0.927 175.199 174.600 -0.546 0.000 1.155 16 S CA 0.126 58.106 58.200 -0.366 0.000 0.827 16 S CB 1.897 65.021 63.200 -0.127 0.000 1.130 16 S HN 0.842 nan 8.310 nan 0.000 0.467 17 K N 0.613 120.783 120.400 -0.383 0.000 2.063 17 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 17 K C 2.199 178.766 176.600 -0.054 0.000 1.048 17 K CA 1.938 58.059 56.287 -0.278 0.000 0.928 17 K CB -0.368 31.899 32.500 -0.388 0.000 0.713 17 K HN 0.787 nan 8.250 nan 0.000 0.442 18 Q N 1.064 120.814 119.800 -0.083 0.000 2.050 18 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 18 Q C 2.020 177.997 176.000 -0.038 0.000 0.980 18 Q CA 2.500 58.282 55.803 -0.034 0.000 0.840 18 Q CB -0.098 28.614 28.738 -0.044 0.000 0.898 18 Q HN 0.305 nan 8.270 nan 0.000 0.424 19 S N 0.469 116.116 115.700 -0.089 0.000 2.383 19 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 19 S C 2.022 176.558 174.600 -0.106 0.000 1.026 19 S CA 1.010 59.145 58.200 -0.108 0.000 0.981 19 S CB -0.403 62.711 63.200 -0.143 0.000 0.818 19 S HN 0.431 nan 8.310 nan 0.000 0.472 20 I N 2.324 122.838 120.570 -0.093 0.000 2.252 20 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 20 I C 2.745 178.871 176.117 0.015 0.000 1.102 20 I CA 1.239 62.532 61.300 -0.011 0.000 1.385 20 I CB -1.178 36.839 38.000 0.029 0.000 1.064 20 I HN 0.383 nan 8.210 nan 0.000 0.414 21 K N 1.657 122.096 120.400 0.064 0.000 2.015 21 K HA -0.286 4.034 4.320 -0.000 0.000 0.216 21 K C 2.040 178.642 176.600 0.003 0.000 1.052 21 K CA 2.363 58.675 56.287 0.042 0.000 0.937 21 K CB -0.277 32.302 32.500 0.131 0.000 0.719 21 K HN 0.431 nan 8.250 nan 0.000 0.446 22 E N 0.385 120.582 120.200 -0.004 0.000 2.058 22 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 22 E C 2.258 178.844 176.600 -0.022 0.000 0.997 22 E CA 1.468 57.858 56.400 -0.018 0.000 0.801 22 E CB -0.192 29.489 29.700 -0.031 0.000 0.746 22 E HN 0.410 nan 8.360 nan 0.000 0.450 23 I N 0.760 121.305 120.570 -0.043 0.000 2.127 23 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 23 I C 2.420 178.554 176.117 0.028 0.000 1.075 23 I CA 1.143 62.420 61.300 -0.039 0.000 1.334 23 I CB -0.204 37.728 38.000 -0.113 0.000 1.040 23 I HN 0.104 nan 8.210 nan 0.000 0.405 24 V N -0.070 119.862 119.914 0.028 0.000 2.548 24 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 24 V C 2.298 178.399 176.094 0.011 0.000 1.055 24 V CA 1.449 63.766 62.300 0.029 0.000 1.065 24 V CB -0.579 31.236 31.823 -0.014 0.000 0.681 24 V HN 0.324 nan 8.190 nan 0.000 0.462 25 E N 0.306 120.506 120.200 0.000 0.000 2.208 25 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 25 E C 2.322 178.927 176.600 0.008 0.000 0.988 25 E CA 0.812 57.211 56.400 -0.001 0.000 0.828 25 E CB -0.213 29.486 29.700 -0.002 0.000 0.763 25 E HN 0.459 nan 8.360 nan 0.000 0.478 26 R N -0.461 120.049 120.500 0.016 0.000 2.066 26 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 26 R C 0.718 177.036 176.300 0.031 0.000 1.131 26 R CA 0.581 56.695 56.100 0.022 0.000 0.955 26 R CB -0.173 30.143 30.300 0.027 0.000 0.851 26 R HN 0.089 nan 8.270 nan 0.000 0.432 27 L N 0.467 121.720 121.223 0.050 0.000 2.420 27 L HA -0.056 4.284 4.340 -0.000 0.000 0.198 27 L C 1.158 178.040 176.870 0.021 0.000 1.165 27 L CA 0.075 54.940 54.840 0.042 0.000 0.863 27 L CB -0.016 42.087 42.059 0.073 0.000 1.371 27 L HN 0.376 nan 8.230 nan 0.000 0.536 28 N N -2.155 116.552 118.700 0.012 0.000 1.823 28 N HA -0.237 4.503 4.740 -0.000 0.000 0.214 28 N C 1.189 176.701 175.510 0.003 0.000 0.706 28 N CA 2.267 55.320 53.050 0.005 0.000 4.239 28 N CB -1.191 37.297 38.487 0.002 0.000 0.705 28 N HN 0.696 nan 8.380 nan 0.000 0.239 29 T N 0.712 115.268 114.554 0.004 0.000 3.051 29 T HA 0.457 4.807 4.350 -0.000 0.000 0.255 29 T C 0.745 175.446 174.700 0.001 0.000 1.085 29 T CA 0.763 62.865 62.100 0.003 0.000 1.109 29 T CB -0.065 68.805 68.868 0.004 0.000 0.921 29 T HN 0.595 nan 8.240 nan 0.000 0.488 30 A N 0.960 123.781 122.820 0.001 0.000 2.272 30 A HA 0.615 4.935 4.320 -0.000 0.000 0.275 30 A C 0.200 177.779 177.584 -0.009 0.000 1.096 30 A CA -0.450 51.584 52.037 -0.005 0.000 0.822 30 A CB 0.422 19.416 19.000 -0.009 0.000 1.088 30 A HN 0.262 nan 8.150 nan 0.000 0.495 31 S N 0.711 116.404 115.700 -0.012 0.000 2.430 31 S HA 0.513 4.983 4.470 -0.000 0.000 0.289 31 S C -0.176 174.412 174.600 -0.020 0.000 1.143 31 S CA -0.227 57.965 58.200 -0.013 0.000 1.067 31 S CB -0.203 62.991 63.200 -0.011 0.000 0.964 31 S HN 0.675 nan 8.310 nan 0.000 0.485 32 I N 0.765 121.323 120.570 -0.020 0.000 2.619 32 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 32 I C -2.865 173.245 176.117 -0.012 0.000 1.100 32 I CA -2.880 58.404 61.300 -0.026 0.000 1.043 32 I CB 2.036 40.012 38.000 -0.041 0.000 1.239 32 I HN 0.286 nan 8.210 nan 0.000 0.420 33 P HA -0.008 nan 4.420 nan 0.000 0.269 33 P C -0.935 176.371 177.300 0.009 0.000 1.211 33 P CA 0.229 63.331 63.100 0.003 0.000 0.781 33 P CB 0.367 32.073 31.700 0.009 0.000 0.877 34 E N 2.103 122.311 120.200 0.012 0.000 2.114 34 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 34 E C -0.508 176.108 176.600 0.026 0.000 0.896 34 E CA -0.739 55.671 56.400 0.017 0.000 0.750 34 E CB -0.041 29.667 29.700 0.014 0.000 1.121 34 E HN 0.631 nan 8.360 nan 0.000 0.413 35 N N 0.817 119.539 118.700 0.037 0.000 3.298 35 N HA -0.117 4.623 4.740 -0.000 0.000 0.197 35 N C -1.633 173.927 175.510 0.083 0.000 1.022 35 N CA 0.424 53.508 53.050 0.055 0.000 1.258 35 N CB -1.345 37.171 38.487 0.047 0.000 1.059 35 N HN 0.283 nan 8.380 nan 0.000 0.547 36 V N 0.161 120.117 119.914 0.069 0.000 2.962 36 V HA 0.711 4.831 4.120 -0.000 0.000 0.313 36 V C -1.162 174.930 176.094 -0.003 0.000 1.099 36 V CA -0.496 61.856 62.300 0.088 0.000 0.971 36 V CB 2.144 34.043 31.823 0.127 0.000 1.028 36 V HN 0.334 nan 8.190 nan 0.000 0.430 37 E N 3.874 124.026 120.200 -0.081 0.000 2.182 37 E HA 0.599 4.949 4.350 -0.000 0.000 0.258 37 E C -1.479 174.811 176.600 -0.517 0.000 0.879 37 E CA -0.534 55.740 56.400 -0.211 0.000 0.754 37 E CB 1.915 31.568 29.700 -0.079 0.000 1.162 37 E HN 0.777 nan 8.360 nan 0.000 0.419 38 V N 3.856 123.536 119.914 -0.391 0.000 2.513 38 V HA 0.784 4.904 4.120 -0.000 0.000 0.299 38 V C -1.209 174.646 176.094 -0.399 0.000 1.035 38 V CA -0.473 61.575 62.300 -0.420 0.000 0.889 38 V CB 1.620 33.302 31.823 -0.235 0.000 0.988 38 V HN 0.513 nan 8.190 nan 0.000 0.440 39 V N 7.550 127.189 119.914 -0.458 0.000 2.638 39 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 39 V C -0.581 175.407 176.094 -0.175 0.000 1.052 39 V CA -0.520 61.569 62.300 -0.350 0.000 0.885 39 V CB 1.683 33.140 31.823 -0.610 0.000 0.999 39 V HN 1.156 nan 8.190 nan 0.000 0.424 40 I N 3.851 124.335 120.570 -0.143 0.000 2.493 40 I HA 0.791 4.961 4.170 -0.000 0.000 0.298 40 I C -0.690 175.188 176.117 -0.399 0.000 0.998 40 I CA -0.432 60.723 61.300 -0.241 0.000 1.137 40 I CB 1.802 39.710 38.000 -0.154 0.000 1.310 40 I HN 0.567 nan 8.210 nan 0.000 0.445 41 C N 6.328 125.270 119.300 -0.597 0.000 2.534 41 C HA 0.542 5.001 4.460 -0.000 0.000 0.309 41 C C -2.197 172.378 174.990 -0.691 0.000 1.072 41 C CA -1.087 57.652 59.018 -0.465 0.000 1.441 41 C CB 0.434 28.048 27.740 -0.209 0.000 1.906 41 C HN 0.632 nan 8.230 nan 0.000 0.429 42 P HA 0.458 nan 4.420 nan 0.000 0.283 42 P C -2.845 174.421 177.300 -0.057 0.000 1.278 42 P CA -1.753 61.115 63.100 -0.385 0.000 0.834 42 P CB 0.448 32.035 31.700 -0.188 0.000 1.150 43 P HA -0.026 nan 4.420 nan 0.000 0.269 43 P C 0.815 178.098 177.300 -0.027 0.000 1.211 43 P CA 0.375 63.500 63.100 0.042 0.000 0.781 43 P CB -0.012 31.743 31.700 0.091 0.000 0.877 44 A N 1.704 124.479 122.820 -0.075 0.000 1.972 44 A HA -0.157 4.162 4.320 -0.000 0.000 0.219 44 A C 1.984 179.492 177.584 -0.126 0.000 1.169 44 A CA 2.135 54.126 52.037 -0.077 0.000 0.635 44 A CB -1.836 17.118 19.000 -0.076 0.000 0.810 44 A HN 0.552 nan 8.150 nan 0.000 0.446 45 T N -1.304 113.095 114.554 -0.258 0.000 2.849 45 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 45 T C 0.829 175.205 174.700 -0.540 0.000 1.066 45 T CA 1.612 63.431 62.100 -0.468 0.000 1.130 45 T CB -0.422 68.021 68.868 -0.709 0.000 0.864 45 T HN 0.705 nan 8.240 nan 0.000 0.481 46 Y N -0.427 119.906 120.300 0.054 0.000 2.660 46 Y HA 0.450 5.000 4.550 0.000 0.000 0.254 46 Y C 1.557 177.516 175.900 0.098 0.000 1.176 46 Y CA -0.586 57.586 58.100 0.121 0.000 1.195 46 Y CB -0.007 38.546 38.460 0.155 0.000 1.190 46 Y HN 0.082 nan 8.280 nan 0.000 0.535 47 L N -0.175 121.127 121.223 0.132 0.000 1.988 47 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 47 L C 2.316 179.236 176.870 0.084 0.000 1.071 47 L CA 1.522 56.406 54.840 0.072 0.000 0.744 47 L CB -0.280 41.793 42.059 0.024 0.000 0.893 47 L HN 0.259 nan 8.230 nan 0.000 0.433 48 D N -0.470 119.985 120.400 0.092 0.000 2.137 48 D HA -0.321 4.319 4.640 -0.000 0.000 0.189 48 D C 2.032 178.412 176.300 0.133 0.000 0.998 48 D CA 1.863 55.921 54.000 0.096 0.000 0.839 48 D CB -0.362 40.493 40.800 0.092 0.000 0.962 48 D HN 0.312 nan 8.370 nan 0.000 0.446 49 Y N 0.986 121.332 120.300 0.076 0.000 2.069 49 Y HA -0.297 4.253 4.550 -0.000 0.000 0.278 49 Y C 2.726 178.670 175.900 0.074 0.000 1.175 49 Y CA 2.541 60.694 58.100 0.089 0.000 1.134 49 Y CB -0.366 38.179 38.460 0.143 0.000 0.965 49 Y HN -0.048 nan 8.280 nan 0.000 0.498 50 S N -0.527 115.140 115.700 -0.054 0.000 2.368 50 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 50 S C 2.018 176.549 174.600 -0.115 0.000 1.030 50 S CA 1.367 59.489 58.200 -0.131 0.000 0.999 50 S CB -0.702 62.483 63.200 -0.025 0.000 0.844 50 S HN 0.363 nan 8.310 nan 0.000 0.459 51 V N 1.773 121.657 119.914 -0.050 0.000 2.252 51 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 51 V C 2.439 178.504 176.094 -0.048 0.000 1.056 51 V CA 2.085 64.367 62.300 -0.030 0.000 1.022 51 V CB -1.216 30.608 31.823 0.001 0.000 0.641 51 V HN 0.434 nan 8.190 nan 0.000 0.445 52 S N 0.162 115.827 115.700 -0.058 0.000 2.390 52 S HA -0.235 4.235 4.470 -0.000 0.000 0.234 52 S C 1.798 176.346 174.600 -0.086 0.000 1.063 52 S CA 1.862 60.027 58.200 -0.058 0.000 1.108 52 S CB -0.443 62.704 63.200 -0.088 0.000 0.975 52 S HN 0.346 nan 8.310 nan 0.000 0.442 53 L N 1.137 122.258 121.223 -0.170 0.000 2.217 53 L HA 0.127 4.467 4.340 -0.000 0.000 0.211 53 L C 0.778 177.597 176.870 -0.085 0.000 1.107 53 L CA 0.638 55.383 54.840 -0.158 0.000 0.783 53 L CB -1.473 40.433 42.059 -0.256 0.000 0.919 53 L HN 0.123 nan 8.230 nan 0.000 0.442 54 V N 0.524 120.399 119.914 -0.065 0.000 2.655 54 V HA 0.014 4.134 4.120 -0.000 0.000 0.300 54 V C 1.059 177.141 176.094 -0.018 0.000 1.044 54 V CA 0.122 62.404 62.300 -0.030 0.000 1.095 54 V CB 0.688 32.500 31.823 -0.017 0.000 0.952 54 V HN 0.266 nan 8.190 nan 0.000 0.485 55 K N 1.553 121.947 120.400 -0.010 0.000 2.521 55 K HA 0.253 4.573 4.320 -0.000 0.000 0.213 55 K C 0.013 176.614 176.600 0.000 0.000 1.223 55 K CA -0.085 56.199 56.287 -0.005 0.000 1.013 55 K CB 0.636 33.133 32.500 -0.005 0.000 1.017 55 K HN 0.440 nan 8.250 nan 0.000 0.591 56 K N 1.111 121.512 120.400 0.002 0.000 2.185 56 K HA 0.236 4.555 4.320 -0.000 0.000 0.269 56 K C -2.284 174.319 176.600 0.005 0.000 0.987 56 K CA -1.983 54.306 56.287 0.003 0.000 0.865 56 K CB 1.293 33.793 32.500 -0.000 0.000 1.090 56 K HN -0.234 nan 8.250 nan 0.000 0.450 57 P HA -0.161 nan 4.420 nan 0.000 0.220 57 P C 0.649 177.958 177.300 0.015 0.000 1.144 57 P CA 1.274 64.383 63.100 0.014 0.000 0.800 57 P CB 0.371 32.081 31.700 0.016 0.000 0.772 58 Q N -1.137 118.665 119.800 0.003 0.000 2.435 58 Q HA 0.076 4.416 4.340 -0.000 0.000 0.207 58 Q C 0.721 176.702 176.000 -0.032 0.000 0.956 58 Q CA 0.318 56.115 55.803 -0.010 0.000 0.917 58 Q CB 0.025 28.751 28.738 -0.020 0.000 0.997 58 Q HN 0.179 nan 8.270 nan 0.000 0.497 59 V N 0.021 119.924 119.914 -0.018 0.000 2.680 59 V HA 0.714 4.834 4.120 -0.000 0.000 0.309 59 V C -0.728 175.367 176.094 0.001 0.000 1.052 59 V CA -0.337 61.946 62.300 -0.027 0.000 0.908 59 V CB 1.982 33.799 31.823 -0.009 0.000 1.001 59 V HN 0.274 nan 8.190 nan 0.000 0.431 60 T N 3.284 117.835 114.554 -0.006 0.000 2.864 60 T HA 0.766 5.116 4.350 -0.000 0.000 0.289 60 T C -0.530 174.176 174.700 0.011 0.000 1.082 60 T CA -0.284 61.846 62.100 0.050 0.000 1.009 60 T CB 1.573 70.546 68.868 0.176 0.000 1.234 60 T HN 1.481 nan 8.240 nan 0.000 0.526 61 V N -1.064 118.884 119.914 0.056 0.000 2.864 61 V HA 0.990 5.110 4.120 -0.000 0.000 0.314 61 V C -0.280 175.864 176.094 0.083 0.000 1.073 61 V CA -0.036 62.267 62.300 0.006 0.000 0.956 61 V CB 1.410 33.221 31.823 -0.020 0.000 1.023 61 V HN 1.484 nan 8.190 nan 0.000 0.435 62 G N 2.383 111.205 108.800 0.037 0.000 2.694 62 G HA2 0.863 4.823 3.960 -0.000 0.000 0.290 62 G HA3 0.863 4.823 3.960 -0.000 0.000 0.290 62 G C -0.901 174.007 174.900 0.014 0.000 1.386 62 G CA -0.390 44.779 45.100 0.115 0.000 0.872 62 G HN 1.519 nan 8.290 nan 0.000 0.475 63 A N -0.693 122.147 122.820 0.035 0.000 2.282 63 A HA 0.637 4.957 4.320 -0.000 0.000 0.319 63 A C 0.621 178.200 177.584 -0.008 0.000 1.121 63 A CA -0.481 51.553 52.037 -0.006 0.000 0.836 63 A CB 1.123 20.126 19.000 0.005 0.000 1.146 63 A HN 0.611 nan 8.150 nan 0.000 0.494 64 Q N -0.010 119.768 119.800 -0.036 0.000 2.360 64 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 64 Q C -0.010 175.971 176.000 -0.031 0.000 0.915 64 Q CA 0.197 55.974 55.803 -0.043 0.000 0.943 64 Q CB 0.233 28.925 28.738 -0.076 0.000 1.064 64 Q HN 0.732 nan 8.270 nan 0.000 0.511 65 N N -1.040 117.644 118.700 -0.026 0.000 4.046 65 N HA 0.451 5.191 4.740 -0.000 0.000 0.217 65 N C -2.195 173.301 175.510 -0.023 0.000 1.317 65 N CA -0.013 53.019 53.050 -0.030 0.000 0.871 65 N CB 1.384 39.840 38.487 -0.051 0.000 1.461 65 N HN 0.009 nan 8.380 nan 0.000 0.489 66 A N 0.705 123.511 122.820 -0.023 0.000 2.601 66 A HA 0.509 4.829 4.320 -0.000 0.000 0.291 66 A C -2.216 175.374 177.584 0.010 0.000 1.075 66 A CA -0.489 51.552 52.037 0.007 0.000 0.671 66 A CB 0.737 19.751 19.000 0.023 0.000 1.277 66 A HN 0.595 nan 8.150 nan 0.000 0.417 67 Y N 0.196 120.419 120.300 -0.129 0.000 2.496 67 Y HA 0.529 5.079 4.550 -0.000 0.000 0.325 67 Y C 1.063 176.797 175.900 -0.277 0.000 1.271 67 Y CA -0.095 57.868 58.100 -0.229 0.000 1.368 67 Y CB 1.038 39.356 38.460 -0.237 0.000 1.415 67 Y HN 0.622 nan 8.280 nan 0.000 0.527 68 L N -0.469 120.165 121.223 -0.982 0.000 2.653 68 L HA 0.494 4.834 4.340 -0.000 0.000 0.231 68 L C -0.525 175.493 176.870 -1.420 0.000 1.153 68 L CA 0.011 54.268 54.840 -0.972 0.000 0.933 68 L CB -0.807 40.748 42.059 -0.841 0.000 1.175 68 L HN 0.136 nan 8.230 nan 0.000 0.473 69 K N 0.094 119.791 120.400 -1.171 0.000 2.385 69 K HA 0.727 5.047 4.320 -0.000 0.000 0.248 69 K C 0.653 177.006 176.600 -0.411 0.000 0.955 69 K CA 0.165 55.919 56.287 -0.888 0.000 0.816 69 K CB 2.265 34.559 32.500 -0.344 0.000 1.250 69 K HN -0.102 nan 8.250 nan 0.000 0.434 70 A N 0.863 123.659 122.820 -0.041 0.000 1.930 70 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 70 A C 0.725 178.424 177.584 0.191 0.000 1.176 70 A CA 1.641 53.829 52.037 0.251 0.000 0.632 70 A CB -0.035 19.169 19.000 0.340 0.000 0.819 70 A HN 0.706 nan 8.150 nan 0.000 0.445 71 S N -3.866 111.957 115.700 0.204 0.000 2.625 71 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 71 S C -0.185 174.553 174.600 0.230 0.000 1.161 71 S CA 0.301 58.617 58.200 0.195 0.000 0.820 71 S CB 1.117 64.388 63.200 0.118 0.000 1.137 71 S HN 2.117 nan 8.310 nan 0.000 0.470 72 G N 0.092 108.935 108.800 0.071 0.000 2.293 72 G HA2 0.498 4.458 3.960 -0.000 0.000 0.282 72 G HA3 0.498 4.458 3.960 -0.000 0.000 0.282 72 G C -0.242 174.404 174.900 -0.423 0.000 1.299 72 G CA -0.189 44.814 45.100 -0.162 0.000 1.018 72 G HN 1.887 nan 8.290 nan 0.000 0.478 73 A N -0.138 122.221 122.820 -0.768 0.000 3.063 73 A HA 0.647 4.967 4.320 -0.000 0.000 0.263 73 A C -0.405 176.589 177.584 -0.983 0.000 1.736 73 A CA 0.088 51.714 52.037 -0.685 0.000 1.408 73 A CB -1.198 17.516 19.000 -0.476 0.000 1.108 73 A HN 1.050 nan 8.150 nan 0.000 0.621 74 F N 0.216 120.104 119.950 -0.103 0.000 2.523 74 F HA 0.212 4.739 4.527 -0.000 0.000 0.322 74 F C 0.660 176.356 175.800 -0.174 0.000 1.361 74 F CA -0.756 57.123 58.000 -0.203 0.000 1.151 74 F CB 0.313 39.078 39.000 -0.392 0.000 1.391 74 F HN 0.102 nan 8.300 nan 0.000 0.566 75 T N 1.140 115.663 114.554 -0.051 0.000 2.831 75 T HA 0.348 4.698 4.350 -0.000 0.000 0.291 75 T C 1.192 175.870 174.700 -0.038 0.000 0.981 75 T CA 1.421 63.495 62.100 -0.044 0.000 1.174 75 T CB 0.417 69.254 68.868 -0.051 0.000 0.929 75 T HN 0.974 nan 8.240 nan 0.000 0.532 76 G N 2.779 111.556 108.800 -0.038 0.000 2.175 76 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 76 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 76 G C 0.080 174.947 174.900 -0.056 0.000 0.982 76 G CA -0.342 44.729 45.100 -0.048 0.000 0.641 76 G HN 0.609 nan 8.290 nan 0.000 0.527 77 E N 0.348 120.519 120.200 -0.049 0.000 2.292 77 E HA 0.426 4.776 4.350 -0.000 0.000 0.258 77 E C 0.262 176.855 176.600 -0.012 0.000 1.115 77 E CA -0.477 55.895 56.400 -0.048 0.000 0.929 77 E CB 0.471 30.104 29.700 -0.112 0.000 1.161 77 E HN 0.550 nan 8.360 nan 0.000 0.453 78 N N -0.443 118.260 118.700 0.004 0.000 2.405 78 N HA 0.274 5.014 4.740 -0.000 0.000 0.299 78 N C -0.765 174.778 175.510 0.055 0.000 1.075 78 N CA -0.432 52.627 53.050 0.015 0.000 0.884 78 N CB 1.667 40.153 38.487 -0.002 0.000 1.194 78 N HN 0.234 nan 8.380 nan 0.000 0.491 79 S N 0.243 115.982 115.700 0.065 0.000 2.578 79 S HA 0.273 4.743 4.470 -0.000 0.000 0.301 79 S C 1.047 175.702 174.600 0.092 0.000 1.091 79 S CA -0.929 57.333 58.200 0.104 0.000 1.032 79 S CB 1.232 64.503 63.200 0.118 0.000 1.064 79 S HN 0.429 nan 8.310 nan 0.000 0.508 80 V N 0.491 120.488 119.914 0.138 0.000 2.809 80 V HA 0.076 4.196 4.120 -0.000 0.000 0.256 80 V C 1.656 177.777 176.094 0.045 0.000 1.080 80 V CA 1.583 63.928 62.300 0.076 0.000 1.102 80 V CB -1.023 30.832 31.823 0.053 0.000 0.705 80 V HN 0.763 nan 8.190 nan 0.000 0.475 81 D N 0.752 121.195 120.400 0.072 0.000 2.117 81 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 81 D C 2.391 178.709 176.300 0.031 0.000 0.987 81 D CA 1.792 55.820 54.000 0.046 0.000 0.829 81 D CB -0.174 40.670 40.800 0.072 0.000 0.961 81 D HN 0.623 nan 8.370 nan 0.000 0.460 82 Q N -0.330 119.494 119.800 0.039 0.000 2.137 82 Q HA 0.052 4.392 4.340 -0.000 0.000 0.198 82 Q C 2.357 178.368 176.000 0.019 0.000 0.960 82 Q CA 0.490 56.309 55.803 0.027 0.000 0.847 82 Q CB 0.208 28.964 28.738 0.029 0.000 0.915 82 Q HN 0.318 nan 8.270 nan 0.000 0.448 83 I N 0.575 121.156 120.570 0.018 0.000 2.394 83 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 83 I C 1.855 177.975 176.117 0.005 0.000 1.136 83 I CA 1.175 62.482 61.300 0.012 0.000 1.425 83 I CB 0.033 38.040 38.000 0.012 0.000 1.079 83 I HN 0.101 nan 8.210 nan 0.000 0.425 84 K N 0.081 120.479 120.400 -0.004 0.000 2.211 84 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 84 K C 1.636 178.234 176.600 -0.004 0.000 1.052 84 K CA 0.821 57.098 56.287 -0.015 0.000 0.973 84 K CB -0.041 32.439 32.500 -0.032 0.000 0.766 84 K HN 0.088 nan 8.250 nan 0.000 0.466 85 D N 0.416 120.818 120.400 0.003 0.000 2.149 85 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 85 D C 1.358 177.664 176.300 0.011 0.000 0.990 85 D CA 1.191 55.195 54.000 0.007 0.000 0.839 85 D CB 0.291 41.098 40.800 0.012 0.000 0.948 85 D HN 0.076 nan 8.370 nan 0.000 0.460 86 V N -3.436 116.486 119.914 0.014 0.000 3.444 86 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 86 V C 1.262 177.367 176.094 0.018 0.000 1.371 86 V CA 0.503 62.815 62.300 0.020 0.000 1.141 86 V CB -0.099 31.739 31.823 0.025 0.000 1.037 86 V HN 0.278 nan 8.190 nan 0.000 0.433 87 G N -0.193 108.615 108.800 0.013 0.000 2.141 87 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.242 87 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.242 87 G C 0.370 175.285 174.900 0.025 0.000 0.982 87 G CA 0.191 45.300 45.100 0.015 0.000 0.662 87 G HN 1.700 nan 8.290 nan 0.000 0.527 88 A N -0.506 122.329 122.820 0.026 0.000 2.322 88 A HA 0.760 5.080 4.320 -0.000 0.000 0.269 88 A C 1.138 178.747 177.584 0.042 0.000 1.094 88 A CA 0.348 52.413 52.037 0.048 0.000 0.807 88 A CB 0.587 19.611 19.000 0.040 0.000 1.047 88 A HN 0.145 nan 8.150 nan 0.000 0.487 89 K N -0.096 120.360 120.400 0.094 0.000 2.440 89 K HA 0.124 4.444 4.320 -0.000 0.000 0.207 89 K C -1.120 175.331 176.600 -0.248 0.000 1.112 89 K CA 0.371 56.636 56.287 -0.036 0.000 1.036 89 K CB 0.394 32.907 32.500 0.022 0.000 0.935 89 K HN 0.739 nan 8.250 nan 0.000 0.564 90 W N 0.556 121.855 121.300 -0.001 0.000 2.962 90 W HA 0.531 5.191 4.660 -0.000 0.000 0.341 90 W C -0.550 175.962 176.519 -0.012 0.000 1.155 90 W CA -0.851 56.498 57.345 0.006 0.000 1.165 90 W CB 1.472 30.961 29.460 0.049 0.000 1.435 90 W HN -0.413 nan 8.180 nan 0.000 0.546 91 V N 2.565 122.624 119.914 0.242 0.000 2.888 91 V HA 0.534 4.654 4.120 -0.000 0.000 0.309 91 V C -0.581 175.598 176.094 0.141 0.000 1.114 91 V CA -1.302 61.073 62.300 0.124 0.000 0.940 91 V CB 1.571 33.415 31.823 0.035 0.000 1.021 91 V HN 0.511 nan 8.190 nan 0.000 0.426 92 I N 2.510 123.134 120.570 0.091 0.000 2.354 92 I HA 0.814 4.984 4.170 -0.000 0.000 0.292 92 I C -1.454 174.696 176.117 0.055 0.000 0.989 92 I CA -0.303 61.050 61.300 0.089 0.000 1.188 92 I CB 1.359 39.412 38.000 0.088 0.000 1.342 92 I HN 0.419 nan 8.210 nan 0.000 0.457 93 L N 6.485 127.735 121.223 0.046 0.000 2.386 93 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 93 L C 0.761 177.651 176.870 0.034 0.000 0.993 93 L CA 0.029 54.875 54.840 0.011 0.000 0.819 93 L CB 1.433 43.467 42.059 -0.042 0.000 1.294 93 L HN 0.945 nan 8.230 nan 0.000 0.414 94 G N 0.943 109.768 108.800 0.042 0.000 2.143 94 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 94 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 94 G C 0.471 175.426 174.900 0.091 0.000 0.991 94 G CA 0.351 45.489 45.100 0.064 0.000 0.689 94 G HN 0.841 nan 8.290 nan 0.000 0.522 95 H N 1.318 120.415 119.070 0.046 0.000 2.897 95 H HA 0.250 4.806 4.556 -0.000 0.000 0.347 95 H C 2.109 177.478 175.328 0.068 0.000 1.068 95 H CA 1.069 57.147 56.048 0.048 0.000 1.426 95 H CB 0.911 30.704 29.762 0.052 0.000 1.410 95 H HN 0.369 nan 8.280 nan 0.000 0.597 96 S N 3.124 118.604 115.700 -0.367 0.000 2.407 96 S HA -0.236 4.234 4.470 -0.000 0.000 0.235 96 S C 1.476 176.135 174.600 0.098 0.000 1.036 96 S CA 1.786 59.901 58.200 -0.142 0.000 1.013 96 S CB -0.171 62.896 63.200 -0.223 0.000 0.820 96 S HN 0.757 nan 8.310 nan 0.000 0.476 97 E N 0.517 120.986 120.200 0.448 0.000 2.358 97 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 97 E C 2.296 179.198 176.600 0.502 0.000 1.010 97 E CA 0.331 57.022 56.400 0.485 0.000 0.856 97 E CB 0.081 30.105 29.700 0.540 0.000 0.795 97 E HN 0.413 nan 8.360 nan 0.000 0.504 98 R N 0.248 121.004 120.500 0.427 0.000 2.100 98 R HA 0.104 4.444 4.340 -0.000 0.000 0.220 98 R C 2.046 178.531 176.300 0.309 0.000 1.091 98 R CA 0.493 56.860 56.100 0.445 0.000 0.986 98 R CB -0.222 30.258 30.300 0.301 0.000 0.888 98 R HN 0.115 nan 8.270 nan 0.000 0.444 99 R N 0.825 121.451 120.500 0.209 0.000 2.066 99 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 99 R C 2.471 178.821 176.300 0.083 0.000 1.131 99 R CA 2.045 58.229 56.100 0.140 0.000 0.955 99 R CB -0.052 30.302 30.300 0.090 0.000 0.851 99 R HN 0.281 nan 8.270 nan 0.000 0.432 100 S N -0.352 115.350 115.700 0.004 0.000 2.310 100 S HA -0.066 4.404 4.470 -0.000 0.000 0.205 100 S C 1.971 176.428 174.600 -0.237 0.000 1.020 100 S CA 0.414 58.534 58.200 -0.133 0.000 0.939 100 S CB -0.904 62.111 63.200 -0.307 0.000 0.919 100 S HN 0.208 nan 8.310 nan 0.000 0.501 101 Y N 1.373 121.525 120.300 -0.247 0.000 2.207 101 Y HA 0.074 4.624 4.550 -0.000 0.000 0.287 101 Y C 1.704 176.890 175.900 -1.189 0.000 1.156 101 Y CA 0.931 58.625 58.100 -0.677 0.000 1.182 101 Y CB -0.651 37.261 38.460 -0.915 0.000 0.979 101 Y HN 0.308 nan 8.280 nan 0.000 0.521 102 F N -1.304 118.590 119.950 -0.093 0.000 2.639 102 F HA 0.202 4.729 4.527 -0.000 0.000 0.302 102 F C 0.026 175.648 175.800 -0.297 0.000 1.097 102 F CA -0.751 57.107 58.000 -0.236 0.000 1.294 102 F CB -1.047 37.950 39.000 -0.006 0.000 1.027 102 F HN 0.101 nan 8.300 nan 0.000 0.550 103 H N -0.239 118.922 119.070 0.151 0.000 1.866 103 H HA -0.221 4.335 4.556 -0.000 0.000 0.324 103 H C -0.407 175.007 175.328 0.142 0.000 0.849 103 H CA -0.126 55.987 56.048 0.108 0.000 1.069 103 H CB -2.066 27.718 29.762 0.036 0.000 1.560 103 H HN 0.451 nan 8.280 nan 0.000 0.300 104 E N 2.205 122.600 120.200 0.326 0.000 2.259 104 E HA 0.165 4.515 4.350 -0.000 0.000 0.281 104 E C 0.267 177.045 176.600 0.296 0.000 1.037 104 E CA -0.194 56.461 56.400 0.426 0.000 0.854 104 E CB 0.702 30.676 29.700 0.458 0.000 1.051 104 E HN 0.797 nan 8.360 nan 0.000 0.409 105 D N 1.398 121.963 120.400 0.275 0.000 2.440 105 D HA 0.090 4.730 4.640 -0.000 0.000 0.258 105 D C 0.292 176.704 176.300 0.187 0.000 1.092 105 D CA -0.584 53.524 54.000 0.179 0.000 1.016 105 D CB 0.786 41.656 40.800 0.116 0.000 1.141 105 D HN 0.105 nan 8.370 nan 0.000 0.552 106 D N -0.811 119.665 120.400 0.127 0.000 2.178 106 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 106 D C 1.505 177.869 176.300 0.106 0.000 0.980 106 D CA 1.050 55.114 54.000 0.107 0.000 0.842 106 D CB 0.034 40.886 40.800 0.086 0.000 0.948 106 D HN 0.256 nan 8.370 nan 0.000 0.472 107 K N 0.378 120.848 120.400 0.117 0.000 2.155 107 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 107 K C 1.741 178.431 176.600 0.150 0.000 1.052 107 K CA 0.283 56.635 56.287 0.108 0.000 0.948 107 K CB -0.622 31.935 32.500 0.095 0.000 0.728 107 K HN -0.010 nan 8.250 nan 0.000 0.448 108 F N 1.247 121.199 119.950 0.003 0.000 2.051 108 F HA -0.071 4.456 4.527 -0.000 0.000 0.296 108 F C 1.728 177.513 175.800 -0.025 0.000 1.122 108 F CA 1.488 59.480 58.000 -0.013 0.000 1.201 108 F CB -0.434 38.577 39.000 0.019 0.000 0.978 108 F HN -0.052 nan 8.300 nan 0.000 0.472 109 I N -0.012 120.551 120.570 -0.012 0.000 2.361 109 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 109 I C 2.552 178.611 176.117 -0.098 0.000 1.133 109 I CA 0.982 62.218 61.300 -0.107 0.000 1.413 109 I CB -1.061 36.934 38.000 -0.009 0.000 1.073 109 I HN 0.222 nan 8.210 nan 0.000 0.424 110 A N 1.143 123.941 122.820 -0.035 0.000 1.841 110 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 110 A C 1.970 179.516 177.584 -0.063 0.000 1.195 110 A CA 1.954 53.971 52.037 -0.032 0.000 0.611 110 A CB -0.631 18.381 19.000 0.020 0.000 0.835 110 A HN 0.301 nan 8.150 nan 0.000 0.443 111 D N -0.070 120.301 120.400 -0.048 0.000 2.104 111 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 111 D C 1.916 178.141 176.300 -0.126 0.000 0.994 111 D CA 1.603 55.561 54.000 -0.070 0.000 0.830 111 D CB -0.324 40.442 40.800 -0.057 0.000 0.959 111 D HN 0.501 nan 8.370 nan 0.000 0.452 112 K N -0.049 120.214 120.400 -0.229 0.000 2.026 112 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 112 K C 2.208 178.731 176.600 -0.127 0.000 1.048 112 K CA 1.484 57.624 56.287 -0.245 0.000 0.929 112 K CB -0.257 32.027 32.500 -0.361 0.000 0.713 112 K HN 0.065 nan 8.250 nan 0.000 0.439 113 T N 1.424 115.891 114.554 -0.144 0.000 2.759 113 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 113 T C 1.737 176.340 174.700 -0.161 0.000 1.042 113 T CA 1.388 63.392 62.100 -0.161 0.000 1.140 113 T CB -0.091 68.649 68.868 -0.214 0.000 0.864 113 T HN 0.273 nan 8.240 nan 0.000 0.455 114 K N 0.129 120.457 120.400 -0.119 0.000 1.991 114 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 114 K C 2.103 178.648 176.600 -0.092 0.000 1.049 114 K CA 1.506 57.733 56.287 -0.099 0.000 0.932 114 K CB -0.383 32.091 32.500 -0.043 0.000 0.717 114 K HN 0.306 nan 8.250 nan 0.000 0.441 115 F N 1.228 121.086 119.950 -0.154 0.000 2.095 115 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 115 F C 2.084 177.802 175.800 -0.137 0.000 1.104 115 F CA 1.809 59.723 58.000 -0.143 0.000 1.232 115 F CB -0.527 38.372 39.000 -0.169 0.000 0.987 115 F HN 0.153 nan 8.300 nan 0.000 0.475 116 A N 0.457 123.173 122.820 -0.173 0.000 1.873 116 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 116 A C 2.293 179.707 177.584 -0.283 0.000 1.186 116 A CA 1.670 53.574 52.037 -0.220 0.000 0.616 116 A CB -1.215 17.720 19.000 -0.109 0.000 0.823 116 A HN 0.476 nan 8.150 nan 0.000 0.442 117 L N -0.588 120.483 121.223 -0.253 0.000 2.265 117 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 117 L C 2.653 179.372 176.870 -0.252 0.000 1.117 117 L CA 0.839 55.529 54.840 -0.250 0.000 0.782 117 L CB -0.632 41.283 42.059 -0.240 0.000 0.914 117 L HN 0.536 nan 8.230 nan 0.000 0.441 118 G N -1.078 107.543 108.800 -0.299 0.000 2.422 118 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 118 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 118 G C 1.408 176.102 174.900 -0.343 0.000 1.140 118 G CA 0.117 45.030 45.100 -0.312 0.000 0.775 118 G HN 0.288 nan 8.290 nan 0.000 0.545 119 Q N -0.145 119.401 119.800 -0.423 0.000 2.360 119 Q HA 0.193 4.533 4.340 -0.000 0.000 0.202 119 Q C 1.573 177.430 176.000 -0.239 0.000 0.915 119 Q CA 0.544 56.133 55.803 -0.357 0.000 0.943 119 Q CB 0.604 29.102 28.738 -0.401 0.000 1.064 119 Q HN 0.530 nan 8.270 nan 0.000 0.511 120 G N 1.053 109.713 108.800 -0.232 0.000 2.136 120 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 120 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 120 G C 0.234 174.995 174.900 -0.232 0.000 0.989 120 G CA 0.375 45.354 45.100 -0.202 0.000 0.682 120 G HN 0.366 nan 8.290 nan 0.000 0.522 121 V N -1.061 118.699 119.914 -0.257 0.000 2.612 121 V HA 0.957 5.077 4.120 -0.000 0.000 0.301 121 V C 0.925 176.763 176.094 -0.427 0.000 1.046 121 V CA -0.075 62.044 62.300 -0.302 0.000 0.946 121 V CB 1.654 33.353 31.823 -0.206 0.000 1.003 121 V HN 1.283 nan 8.190 nan 0.000 0.459 122 G N 2.285 110.658 108.800 -0.712 0.000 2.569 122 G HA2 0.517 4.477 3.960 -0.000 0.000 0.249 122 G HA3 0.517 4.477 3.960 -0.000 0.000 0.249 122 G C -0.733 173.935 174.900 -0.388 0.000 1.216 122 G CA -0.415 44.108 45.100 -0.961 0.000 0.845 122 G HN 1.131 nan 8.290 nan 0.000 0.568 123 V N 1.716 121.534 119.914 -0.159 0.000 2.588 123 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 123 V C -0.219 176.004 176.094 0.215 0.000 1.042 123 V CA -0.524 61.799 62.300 0.037 0.000 0.877 123 V CB 1.790 33.557 31.823 -0.093 0.000 0.996 123 V HN 0.611 nan 8.190 nan 0.000 0.425 124 I N 5.655 126.365 120.570 0.234 0.000 2.328 124 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 124 I C -0.679 175.478 176.117 0.067 0.000 1.012 124 I CA -0.499 60.883 61.300 0.136 0.000 1.195 124 I CB 1.480 39.556 38.000 0.128 0.000 1.350 124 I HN 0.389 nan 8.210 nan 0.000 0.464 125 L N 7.728 128.968 121.223 0.028 0.000 2.272 125 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 125 L C -0.596 176.295 176.870 0.036 0.000 1.032 125 L CA 0.133 54.983 54.840 0.017 0.000 0.810 125 L CB 0.898 42.944 42.059 -0.020 0.000 1.205 125 L HN 0.626 nan 8.230 nan 0.000 0.422 126 C N 6.466 125.788 119.300 0.036 0.000 2.319 126 C HA 0.734 5.194 4.460 -0.000 0.000 0.335 126 C C 0.193 175.200 174.990 0.029 0.000 1.274 126 C CA -0.851 58.176 59.018 0.014 0.000 1.806 126 C CB -0.276 27.450 27.740 -0.024 0.000 2.329 126 C HN 0.816 nan 8.230 nan 0.000 0.524 127 I N 0.843 121.445 120.570 0.053 0.000 3.074 127 I HA 1.052 5.222 4.170 -0.000 0.000 0.310 127 I C -0.124 176.073 176.117 0.134 0.000 1.153 127 I CA -0.407 60.958 61.300 0.107 0.000 0.993 127 I CB 2.307 40.398 38.000 0.151 0.000 1.237 127 I HN 0.848 nan 8.210 nan 0.000 0.443 128 G N 2.397 111.307 108.800 0.183 0.000 2.352 128 G HA2 0.407 4.367 3.960 -0.000 0.000 0.305 128 G HA3 0.407 4.367 3.960 -0.000 0.000 0.305 128 G C -1.911 173.111 174.900 0.203 0.000 1.537 128 G CA -0.886 44.357 45.100 0.237 0.000 0.959 128 G HN 0.962 nan 8.290 nan 0.000 0.668 129 E N -0.546 119.848 120.200 0.322 0.000 2.243 129 E HA 0.756 5.106 4.350 -0.000 0.000 0.260 129 E C 0.822 177.574 176.600 0.254 0.000 0.985 129 E CA -0.541 55.996 56.400 0.229 0.000 0.858 129 E CB 1.113 30.925 29.700 0.187 0.000 1.210 129 E HN 0.763 nan 8.360 nan 0.000 0.411 130 T N -1.200 113.453 114.554 0.165 0.000 2.770 130 T HA 0.109 4.459 4.350 -0.000 0.000 0.281 130 T C 0.834 175.655 174.700 0.202 0.000 0.981 130 T CA -0.676 61.519 62.100 0.158 0.000 0.955 130 T CB 0.475 69.389 68.868 0.077 0.000 1.060 130 T HN 0.402 nan 8.240 nan 0.000 0.531 131 L N 0.678 122.011 121.223 0.183 0.000 2.044 131 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 131 L C 2.449 179.369 176.870 0.083 0.000 1.075 131 L CA 1.742 56.697 54.840 0.190 0.000 0.747 131 L CB -1.522 40.634 42.059 0.160 0.000 0.903 131 L HN 0.810 nan 8.230 nan 0.000 0.435 132 E N 0.308 120.544 120.200 0.060 0.000 2.049 132 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 132 E C 2.045 178.654 176.600 0.014 0.000 1.007 132 E CA 2.049 58.467 56.400 0.030 0.000 0.809 132 E CB -0.440 29.275 29.700 0.026 0.000 0.749 132 E HN 0.602 nan 8.360 nan 0.000 0.450 133 E N 0.445 120.659 120.200 0.023 0.000 2.110 133 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 133 E C 1.992 178.574 176.600 -0.031 0.000 0.988 133 E CA 0.728 57.131 56.400 0.006 0.000 0.804 133 E CB -0.063 29.654 29.700 0.029 0.000 0.745 133 E HN 0.017 nan 8.360 nan 0.000 0.458 134 K N 1.655 122.022 120.400 -0.054 0.000 2.103 134 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 134 K C 1.769 178.278 176.600 -0.152 0.000 1.052 134 K CA 1.057 57.233 56.287 -0.185 0.000 0.945 134 K CB 0.048 32.337 32.500 -0.352 0.000 0.722 134 K HN -0.035 nan 8.250 nan 0.000 0.443 135 K N -0.268 120.084 120.400 -0.079 0.000 2.288 135 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 135 K C 1.453 178.025 176.600 -0.048 0.000 1.048 135 K CA 0.967 57.221 56.287 -0.055 0.000 0.956 135 K CB 0.112 32.601 32.500 -0.018 0.000 0.746 135 K HN 0.073 nan 8.250 nan 0.000 0.461 136 A N 0.333 123.126 122.820 -0.045 0.000 2.423 136 A HA 0.293 4.613 4.320 -0.000 0.000 0.246 136 A C 1.039 178.594 177.584 -0.049 0.000 1.278 136 A CA 0.285 52.300 52.037 -0.038 0.000 0.903 136 A CB -0.251 18.733 19.000 -0.025 0.000 0.997 136 A HN 0.277 nan 8.150 nan 0.000 0.510 137 G N 0.595 109.353 108.800 -0.071 0.000 2.356 137 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.296 137 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.296 137 G C 0.486 175.344 174.900 -0.070 0.000 1.022 137 G CA 0.690 45.740 45.100 -0.083 0.000 0.961 137 G HN 0.424 nan 8.290 nan 0.000 0.510 138 K N 0.039 120.401 120.400 -0.064 0.000 2.493 138 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 138 K C 2.305 178.875 176.600 -0.050 0.000 1.033 138 K CA 0.720 56.977 56.287 -0.050 0.000 1.161 138 K CB 0.183 32.663 32.500 -0.033 0.000 0.873 138 K HN 0.640 nan 8.250 nan 0.000 0.491 139 T N -0.588 113.928 114.554 -0.064 0.000 2.622 139 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 139 T C 1.846 176.508 174.700 -0.063 0.000 1.047 139 T CA 0.718 62.788 62.100 -0.050 0.000 1.159 139 T CB -0.081 68.733 68.868 -0.089 0.000 0.863 139 T HN -0.016 nan 8.240 nan 0.000 0.422 140 L N 1.896 123.063 121.223 -0.094 0.000 2.141 140 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 140 L C 2.392 179.164 176.870 -0.164 0.000 1.094 140 L CA 1.641 56.401 54.840 -0.134 0.000 0.763 140 L CB -1.678 40.302 42.059 -0.132 0.000 0.908 140 L HN 0.321 nan 8.230 nan 0.000 0.437 141 D N 0.022 120.353 120.400 -0.115 0.000 2.108 141 D HA -0.186 4.454 4.640 -0.000 0.000 0.190 141 D C 2.308 178.547 176.300 -0.103 0.000 0.995 141 D CA 1.813 55.749 54.000 -0.106 0.000 0.834 141 D CB -0.692 40.069 40.800 -0.065 0.000 0.967 141 D HN 0.235 nan 8.370 nan 0.000 0.446 142 V N 0.119 119.999 119.914 -0.056 0.000 2.255 142 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 142 V C 2.216 178.294 176.094 -0.028 0.000 1.051 142 V CA 1.750 64.038 62.300 -0.020 0.000 1.018 142 V CB -0.857 30.978 31.823 0.020 0.000 0.641 142 V HN 0.119 nan 8.190 nan 0.000 0.445 143 V N 2.138 122.031 119.914 -0.035 0.000 2.392 143 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 143 V C 2.849 178.872 176.094 -0.118 0.000 1.059 143 V CA 2.770 65.051 62.300 -0.031 0.000 1.051 143 V CB -0.917 30.893 31.823 -0.020 0.000 0.658 143 V HN 0.960 nan 8.190 nan 0.000 0.455 144 E N 0.701 120.715 120.200 -0.309 0.000 2.112 144 E HA -0.233 4.117 4.350 -0.000 0.000 0.190 144 E C 2.325 178.788 176.600 -0.228 0.000 0.979 144 E CA 0.986 57.011 56.400 -0.625 0.000 0.814 144 E CB -0.495 28.452 29.700 -1.256 0.000 0.762 144 E HN 0.559 nan 8.360 nan 0.000 0.460 145 R N 1.082 121.509 120.500 -0.121 0.000 2.081 145 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 145 R C 2.227 178.551 176.300 0.040 0.000 1.131 145 R CA 1.969 58.059 56.100 -0.017 0.000 0.960 145 R CB -0.143 30.154 30.300 -0.006 0.000 0.856 145 R HN 0.291 nan 8.270 nan 0.000 0.436 146 Q N 0.325 120.148 119.800 0.039 0.000 2.079 146 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 146 Q C 2.306 178.385 176.000 0.132 0.000 0.974 146 Q CA 1.591 57.443 55.803 0.082 0.000 0.840 146 Q CB -0.017 28.770 28.738 0.081 0.000 0.898 146 Q HN 0.398 nan 8.270 nan 0.000 0.430 147 L N 0.662 121.984 121.223 0.166 0.000 2.093 147 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 147 L C 2.088 179.162 176.870 0.340 0.000 1.085 147 L CA 0.532 55.553 54.840 0.301 0.000 0.755 147 L CB -0.427 41.850 42.059 0.363 0.000 0.904 147 L HN 0.281 nan 8.230 nan 0.000 0.435 148 N N 0.422 119.288 118.700 0.278 0.000 2.120 148 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 148 N C 1.868 177.495 175.510 0.196 0.000 1.024 148 N CA 1.557 54.761 53.050 0.258 0.000 0.852 148 N CB -0.079 38.538 38.487 0.215 0.000 1.003 148 N HN 0.312 nan 8.380 nan 0.000 0.424 149 A N 0.585 123.499 122.820 0.156 0.000 1.933 149 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 149 A C 2.410 180.071 177.584 0.127 0.000 1.175 149 A CA 1.825 53.935 52.037 0.121 0.000 0.628 149 A CB -0.665 18.394 19.000 0.098 0.000 0.814 149 A HN 0.244 nan 8.150 nan 0.000 0.444 150 V N -1.622 118.390 119.914 0.164 0.000 2.649 150 V HA -0.026 4.094 4.120 -0.000 0.000 0.248 150 V C 2.090 178.324 176.094 0.234 0.000 1.054 150 V CA 1.461 63.832 62.300 0.118 0.000 1.073 150 V CB -0.584 31.253 31.823 0.023 0.000 0.699 150 V HN 0.439 nan 8.190 nan 0.000 0.463 151 L N 0.179 121.659 121.223 0.427 0.000 2.129 151 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 151 L C 3.000 180.015 176.870 0.242 0.000 1.087 151 L CA 1.977 57.080 54.840 0.438 0.000 0.757 151 L CB -0.615 41.601 42.059 0.261 0.000 0.896 151 L HN 0.396 nan 8.230 nan 0.000 0.434 152 E N -0.068 120.234 120.200 0.170 0.000 2.118 152 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 152 E C 1.966 178.619 176.600 0.089 0.000 0.992 152 E CA 1.171 57.635 56.400 0.107 0.000 0.804 152 E CB -0.057 29.695 29.700 0.086 0.000 0.741 152 E HN 0.556 nan 8.360 nan 0.000 0.458 153 E N -0.173 120.079 120.200 0.087 0.000 2.389 153 E HA 0.094 4.444 4.350 -0.000 0.000 0.199 153 E C 0.161 176.781 176.600 0.034 0.000 0.978 153 E CA 0.095 56.521 56.400 0.044 0.000 0.912 153 E CB 1.085 30.794 29.700 0.014 0.000 0.907 153 E HN -0.042 nan 8.360 nan 0.000 0.494 154 V N 2.299 122.257 119.914 0.074 0.000 2.350 154 V HA 0.215 4.335 4.120 -0.000 0.000 0.285 154 V C 0.904 177.186 176.094 0.314 0.000 1.014 154 V CA -0.362 61.957 62.300 0.032 0.000 0.831 154 V CB 1.916 33.557 31.823 -0.302 0.000 1.000 154 V HN -0.041 nan 8.190 nan 0.000 0.433 155 K N 1.554 122.081 120.400 0.213 0.000 2.323 155 K HA 0.023 4.343 4.320 -0.000 0.000 0.197 155 K C 1.142 177.932 176.600 0.316 0.000 1.043 155 K CA 0.465 56.897 56.287 0.242 0.000 0.997 155 K CB 0.333 32.898 32.500 0.107 0.000 0.807 155 K HN 0.671 nan 8.250 nan 0.000 0.497 156 D N -0.772 119.795 120.400 0.278 0.000 2.566 156 D HA -0.060 4.580 4.640 -0.000 0.000 0.253 156 D C -0.094 176.428 176.300 0.371 0.000 0.992 156 D CA 0.621 54.766 54.000 0.241 0.000 0.940 156 D CB 0.315 41.158 40.800 0.071 0.000 1.095 156 D HN 0.091 nan 8.370 nan 0.000 0.480 157 W N -0.080 121.198 121.300 -0.037 0.000 3.207 157 W HA -0.257 4.403 4.660 -0.000 0.000 0.291 157 W C 1.567 178.069 176.519 -0.027 0.000 1.105 157 W CA 0.965 58.291 57.345 -0.031 0.000 0.612 157 W CB -2.840 26.605 29.460 -0.026 0.000 2.140 157 W HN 0.157 nan 8.180 nan 0.000 1.420 158 T N -4.131 110.497 114.554 0.124 0.000 3.055 158 T HA 0.004 4.354 4.350 -0.000 0.000 0.265 158 T C 1.006 175.735 174.700 0.047 0.000 1.111 158 T CA 1.282 63.432 62.100 0.085 0.000 1.118 158 T CB -0.128 68.773 68.868 0.055 0.000 0.909 158 T HN 0.186 nan 8.240 nan 0.000 0.501 159 N N 1.337 120.031 118.700 -0.011 0.000 2.458 159 N HA 0.371 5.111 4.740 -0.000 0.000 0.274 159 N C -1.125 174.331 175.510 -0.090 0.000 1.242 159 N CA -0.087 52.914 53.050 -0.082 0.000 0.904 159 N CB 1.363 39.725 38.487 -0.209 0.000 1.206 159 N HN 0.276 nan 8.380 nan 0.000 0.510 160 V N 0.584 120.506 119.914 0.014 0.000 2.769 160 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 160 V C 0.020 176.168 176.094 0.091 0.000 1.061 160 V CA -0.972 61.337 62.300 0.014 0.000 0.931 160 V CB 2.415 34.182 31.823 -0.093 0.000 1.010 160 V HN 0.031 nan 8.190 nan 0.000 0.433 161 V N 2.326 122.274 119.914 0.057 0.000 2.680 161 V HA 0.884 5.004 4.120 -0.000 0.000 0.309 161 V C -0.593 175.474 176.094 -0.045 0.000 1.052 161 V CA -0.851 61.382 62.300 -0.112 0.000 0.908 161 V CB 1.768 33.282 31.823 -0.515 0.000 1.001 161 V HN 0.748 nan 8.190 nan 0.000 0.431 162 V N 3.095 122.992 119.914 -0.030 0.000 2.555 162 V HA 0.961 5.081 4.120 -0.000 0.000 0.302 162 V C 0.150 176.225 176.094 -0.030 0.000 1.038 162 V CA 0.171 62.482 62.300 0.018 0.000 0.887 162 V CB 1.465 33.357 31.823 0.115 0.000 0.991 162 V HN 1.759 nan 8.190 nan 0.000 0.434 163 A N 5.730 128.549 122.820 -0.001 0.000 2.318 163 A HA 0.699 5.019 4.320 -0.000 0.000 0.317 163 A C -1.366 176.253 177.584 0.058 0.000 1.159 163 A CA -0.563 51.480 52.037 0.009 0.000 0.799 163 A CB 1.013 20.014 19.000 0.002 0.000 1.194 163 A HN 1.270 nan 8.150 nan 0.000 0.479 164 Y N 1.931 122.202 120.300 -0.048 0.000 2.350 164 Y HA 0.457 5.007 4.550 -0.000 0.000 0.340 164 Y C -0.114 175.782 175.900 -0.006 0.000 1.006 164 Y CA -0.451 57.653 58.100 0.007 0.000 1.166 164 Y CB 0.902 39.395 38.460 0.055 0.000 1.168 164 Y HN 0.684 nan 8.280 nan 0.000 0.502 165 E N 8.731 128.546 120.200 -0.641 0.000 2.073 165 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 165 E C -2.579 173.505 176.600 -0.859 0.000 0.917 165 E CA -2.364 53.632 56.400 -0.674 0.000 0.757 165 E CB 0.950 30.396 29.700 -0.423 0.000 1.111 165 E HN 0.459 nan 8.360 nan 0.000 0.410 166 P HA -0.014 nan 4.420 nan 0.000 0.259 166 P C 0.718 177.625 177.300 -0.656 0.000 1.635 166 P CA 0.081 62.782 63.100 -0.665 0.000 1.199 166 P CB 0.425 31.751 31.700 -0.624 0.000 1.850 167 V N 2.846 122.592 119.914 -0.280 0.000 2.759 167 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 167 V C 2.082 178.119 176.094 -0.095 0.000 1.080 167 V CA 1.310 63.516 62.300 -0.158 0.000 1.101 167 V CB -1.213 30.591 31.823 -0.031 0.000 0.698 167 V HN 0.576 nan 8.190 nan 0.000 0.477 168 W N 0.441 121.741 121.300 -0.001 0.000 2.595 168 W HA 0.218 4.878 4.660 -0.000 0.000 0.257 168 W C 1.678 178.217 176.519 0.034 0.000 1.267 168 W CA 0.742 58.102 57.345 0.024 0.000 1.300 168 W CB -0.722 28.768 29.460 0.050 0.000 1.120 168 W HN 0.308 nan 8.180 nan 0.000 0.618 169 A N 0.531 122.976 122.820 -0.625 0.000 2.308 169 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 169 A C 0.245 177.680 177.584 -0.248 0.000 1.216 169 A CA -0.055 51.664 52.037 -0.530 0.000 0.864 169 A CB -0.421 18.033 19.000 -0.911 0.000 0.902 169 A HN 0.084 nan 8.150 nan 0.000 0.499 170 I N 0.317 120.773 120.570 -0.190 0.000 2.337 170 I HA 0.483 4.653 4.170 -0.000 0.000 0.285 170 I C 1.173 177.267 176.117 -0.038 0.000 1.041 170 I CA 0.755 61.994 61.300 -0.101 0.000 1.199 170 I CB 1.058 38.992 38.000 -0.111 0.000 1.370 170 I HN 0.341 nan 8.210 nan 0.000 0.470 171 G N 3.422 112.211 108.800 -0.018 0.000 2.147 171 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 171 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 171 G C 0.838 175.749 174.900 0.019 0.000 1.005 171 G CA 0.731 45.834 45.100 0.005 0.000 0.713 171 G HN 0.657 nan 8.290 nan 0.000 0.515 172 T N -3.843 110.726 114.554 0.026 0.000 3.000 172 T HA 0.459 4.809 4.350 -0.000 0.000 0.248 172 T C 2.260 176.995 174.700 0.058 0.000 1.034 172 T CA 1.631 63.762 62.100 0.052 0.000 1.060 172 T CB 0.496 69.415 68.868 0.085 0.000 0.983 172 T HN 2.138 nan 8.240 nan 0.000 0.482 173 G N 1.258 110.087 108.800 0.047 0.000 2.131 173 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.223 173 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.223 173 G C -0.218 174.726 174.900 0.072 0.000 0.990 173 G CA 0.123 45.252 45.100 0.050 0.000 0.671 173 G HN 0.642 nan 8.290 nan 0.000 0.521 174 L N 0.043 121.321 121.223 0.092 0.000 2.322 174 L HA 0.888 5.228 4.340 -0.000 0.000 0.269 174 L C 0.482 177.404 176.870 0.087 0.000 1.012 174 L CA -0.665 54.264 54.840 0.148 0.000 0.815 174 L CB 2.089 44.322 42.059 0.291 0.000 1.295 174 L HN 0.339 nan 8.230 nan 0.000 0.438 175 A N 1.216 124.101 122.820 0.108 0.000 2.371 175 A HA 0.860 5.180 4.320 -0.000 0.000 0.311 175 A C -0.697 176.958 177.584 0.118 0.000 1.068 175 A CA -0.526 51.546 52.037 0.059 0.000 0.744 175 A CB 1.613 20.657 19.000 0.073 0.000 1.239 175 A HN 0.719 nan 8.150 nan 0.000 0.435 176 A N 1.459 124.306 122.820 0.045 0.000 2.309 176 A HA 0.752 5.071 4.320 -0.000 0.000 0.298 176 A C 0.607 178.282 177.584 0.152 0.000 1.165 176 A CA 0.274 52.419 52.037 0.179 0.000 0.821 176 A CB 0.222 19.288 19.000 0.110 0.000 1.102 176 A HN 1.658 nan 8.150 nan 0.000 0.500 177 T N -0.542 114.092 114.554 0.133 0.000 2.937 177 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 177 T C -2.232 172.365 174.700 -0.170 0.000 1.012 177 T CA -1.788 60.289 62.100 -0.038 0.000 0.997 177 T CB 1.312 70.164 68.868 -0.027 0.000 1.136 177 T HN 0.224 nan 8.240 nan 0.000 0.551 178 P HA 0.039 nan 4.420 nan 0.000 0.222 178 P C 1.007 178.145 177.300 -0.271 0.000 1.147 178 P CA 0.773 63.461 63.100 -0.687 0.000 0.790 178 P CB 0.089 31.234 31.700 -0.924 0.000 0.780 179 E N -0.385 119.717 120.200 -0.163 0.000 2.072 179 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 179 E C 1.617 178.210 176.600 -0.011 0.000 0.982 179 E CA 1.182 57.538 56.400 -0.073 0.000 0.803 179 E CB -0.924 28.746 29.700 -0.050 0.000 0.755 179 E HN 0.260 nan 8.360 nan 0.000 0.453 180 D N -0.023 120.405 120.400 0.045 0.000 2.104 180 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 180 D C 1.769 178.180 176.300 0.185 0.000 0.994 180 D CA 1.702 55.798 54.000 0.161 0.000 0.830 180 D CB -0.116 40.873 40.800 0.313 0.000 0.959 180 D HN 0.234 nan 8.370 nan 0.000 0.452 181 A N 0.179 123.077 122.820 0.130 0.000 1.898 181 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 181 A C 2.085 179.624 177.584 -0.074 0.000 1.181 181 A CA 1.220 53.317 52.037 0.100 0.000 0.620 181 A CB -0.587 18.359 19.000 -0.089 0.000 0.819 181 A HN 0.076 nan 8.150 nan 0.000 0.442 182 Q N 0.636 120.385 119.800 -0.086 0.000 2.045 182 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 182 Q C 1.670 177.677 176.000 0.011 0.000 0.991 182 Q CA 2.452 58.218 55.803 -0.061 0.000 0.851 182 Q CB -0.799 27.910 28.738 -0.049 0.000 0.911 182 Q HN 0.667 nan 8.270 nan 0.000 0.418 183 D N -0.666 119.747 120.400 0.022 0.000 2.103 183 D HA -0.165 4.475 4.640 -0.000 0.000 0.190 183 D C 1.903 178.227 176.300 0.041 0.000 0.997 183 D CA 1.941 55.959 54.000 0.030 0.000 0.833 183 D CB -0.318 40.497 40.800 0.024 0.000 0.961 183 D HN 0.410 nan 8.370 nan 0.000 0.447 184 I N -0.638 119.964 120.570 0.053 0.000 2.493 184 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 184 I C 2.210 178.345 176.117 0.029 0.000 1.160 184 I CA 0.927 62.214 61.300 -0.023 0.000 1.445 184 I CB -0.364 37.537 38.000 -0.165 0.000 1.086 184 I HN 0.245 nan 8.210 nan 0.000 0.433 185 H N 0.337 119.387 119.070 -0.034 0.000 2.384 185 H HA 0.061 4.617 4.556 -0.000 0.000 0.300 185 H C 2.452 177.787 175.328 0.011 0.000 1.057 185 H CA 0.882 56.936 56.048 0.009 0.000 1.370 185 H CB 0.246 30.048 29.762 0.067 0.000 1.417 185 H HN 0.326 nan 8.280 nan 0.000 0.527 186 A N 0.863 123.776 122.820 0.154 0.000 1.883 186 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 186 A C 2.592 180.208 177.584 0.054 0.000 1.186 186 A CA 1.919 54.005 52.037 0.083 0.000 0.624 186 A CB -0.741 18.293 19.000 0.057 0.000 0.822 186 A HN 0.266 nan 8.150 nan 0.000 0.444 187 S N -0.248 115.476 115.700 0.041 0.000 2.353 187 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 187 S C 1.858 176.488 174.600 0.049 0.000 1.035 187 S CA 1.568 59.784 58.200 0.027 0.000 1.025 187 S CB -0.474 62.722 63.200 -0.006 0.000 0.902 187 S HN 0.513 nan 8.310 nan 0.000 0.440 188 I N 0.955 121.541 120.570 0.027 0.000 2.226 188 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 188 I C 2.746 178.913 176.117 0.083 0.000 1.100 188 I CA 1.226 62.555 61.300 0.048 0.000 1.374 188 I CB -0.563 37.422 38.000 -0.026 0.000 1.057 188 I HN 0.279 nan 8.210 nan 0.000 0.413 189 R N 1.256 121.783 120.500 0.046 0.000 2.082 189 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 189 R C 2.445 178.747 176.300 0.003 0.000 1.136 189 R CA 1.762 57.873 56.100 0.019 0.000 0.935 189 R CB -0.192 30.123 30.300 0.025 0.000 0.842 189 R HN 0.187 nan 8.270 nan 0.000 0.430 190 K N -0.350 120.066 120.400 0.027 0.000 2.059 190 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 190 K C 2.014 178.625 176.600 0.019 0.000 1.050 190 K CA 1.976 58.273 56.287 0.017 0.000 0.927 190 K CB -0.346 32.177 32.500 0.039 0.000 0.714 190 K HN 0.130 nan 8.250 nan 0.000 0.447 191 F N 1.566 121.479 119.950 -0.063 0.000 2.026 191 F HA -0.264 4.263 4.527 -0.000 0.000 0.296 191 F C 1.841 177.578 175.800 -0.105 0.000 1.133 191 F CA 1.269 59.226 58.000 -0.071 0.000 1.188 191 F CB -0.507 38.457 39.000 -0.060 0.000 0.968 191 F HN -0.051 nan 8.300 nan 0.000 0.476 192 L N 0.917 121.978 121.223 -0.269 0.000 2.129 192 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 192 L C 2.752 179.391 176.870 -0.385 0.000 1.087 192 L CA 1.746 56.323 54.840 -0.438 0.000 0.757 192 L CB -2.377 39.493 42.059 -0.314 0.000 0.896 192 L HN 0.403 nan 8.230 nan 0.000 0.434 193 A N -0.682 121.989 122.820 -0.249 0.000 1.978 193 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 193 A C 2.540 180.000 177.584 -0.206 0.000 1.170 193 A CA 1.970 53.895 52.037 -0.186 0.000 0.636 193 A CB -0.525 18.408 19.000 -0.112 0.000 0.810 193 A HN 0.566 nan 8.150 nan 0.000 0.448 194 S N -1.086 114.458 115.700 -0.261 0.000 2.425 194 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 194 S C 1.749 176.179 174.600 -0.282 0.000 1.024 194 S CA 0.941 58.997 58.200 -0.240 0.000 0.951 194 S CB -0.049 63.028 63.200 -0.206 0.000 0.796 194 S HN 0.422 nan 8.310 nan 0.000 0.498 195 K N 0.394 120.547 120.400 -0.412 0.000 2.211 195 K HA 0.332 4.652 4.320 -0.000 0.000 0.201 195 K C 1.250 177.666 176.600 -0.306 0.000 1.052 195 K CA 0.407 56.467 56.287 -0.378 0.000 0.973 195 K CB -0.300 31.877 32.500 -0.538 0.000 0.766 195 K HN 0.331 nan 8.250 nan 0.000 0.466 196 L N -0.915 120.105 121.223 -0.338 0.000 2.642 196 L HA 0.308 4.648 4.340 -0.000 0.000 0.233 196 L C 0.440 177.194 176.870 -0.193 0.000 1.077 196 L CA 0.629 55.295 54.840 -0.289 0.000 0.879 196 L CB 0.066 41.879 42.059 -0.410 0.000 1.151 196 L HN 0.338 nan 8.230 nan 0.000 0.495 197 G N 0.545 109.240 108.800 -0.175 0.000 2.770 197 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 197 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 197 G C 0.224 175.058 174.900 -0.110 0.000 1.180 197 G CA -0.079 44.951 45.100 -0.118 0.000 0.767 197 G HN 0.171 nan 8.290 nan 0.000 0.646 198 D N 0.932 121.283 120.400 -0.082 0.000 2.219 198 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 198 D C 1.833 178.103 176.300 -0.049 0.000 0.970 198 D CA 1.462 55.424 54.000 -0.065 0.000 0.851 198 D CB 0.010 40.782 40.800 -0.047 0.000 0.943 198 D HN 0.517 nan 8.370 nan 0.000 0.488 199 K N 1.076 121.449 120.400 -0.044 0.000 1.984 199 K HA 0.071 4.391 4.320 -0.000 0.000 0.209 199 K C 2.199 178.781 176.600 -0.029 0.000 1.046 199 K CA 1.665 57.935 56.287 -0.028 0.000 0.934 199 K CB -0.636 31.851 32.500 -0.022 0.000 0.717 199 K HN 0.082 nan 8.250 nan 0.000 0.438 200 A N 0.494 123.287 122.820 -0.045 0.000 1.908 200 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 200 A C 2.309 179.858 177.584 -0.059 0.000 1.181 200 A CA 2.121 54.132 52.037 -0.045 0.000 0.627 200 A CB -1.045 17.910 19.000 -0.077 0.000 0.818 200 A HN 0.424 nan 8.150 nan 0.000 0.445 201 A N 0.117 122.882 122.820 -0.092 0.000 2.015 201 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 201 A C 2.389 179.951 177.584 -0.037 0.000 1.163 201 A CA 1.971 53.953 52.037 -0.091 0.000 0.646 201 A CB -0.736 18.188 19.000 -0.126 0.000 0.806 201 A HN 0.958 nan 8.150 nan 0.000 0.448 202 S N -0.485 115.202 115.700 -0.023 0.000 2.461 202 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 202 S C 1.301 175.911 174.600 0.017 0.000 1.005 202 S CA 1.107 59.307 58.200 -0.000 0.000 0.942 202 S CB -0.172 63.028 63.200 0.000 0.000 0.776 202 S HN 0.640 nan 8.310 nan 0.000 0.514 203 E N 0.266 120.476 120.200 0.018 0.000 2.472 203 E HA 0.315 4.665 4.350 -0.000 0.000 0.196 203 E C -0.085 176.543 176.600 0.047 0.000 1.033 203 E CA -0.308 56.114 56.400 0.037 0.000 0.886 203 E CB 0.253 29.975 29.700 0.037 0.000 0.944 203 E HN 0.448 nan 8.360 nan 0.000 0.492 204 L N 1.464 122.710 121.223 0.039 0.000 2.331 204 L HA 0.255 4.595 4.340 -0.000 0.000 0.278 204 L C -0.407 176.485 176.870 0.037 0.000 1.106 204 L CA -0.304 54.567 54.840 0.053 0.000 0.824 204 L CB 0.648 42.738 42.059 0.052 0.000 1.142 204 L HN -0.241 nan 8.230 nan 0.000 0.443 205 R N 5.432 125.941 120.500 0.015 0.000 2.265 205 R HA 0.520 4.860 4.340 -0.000 0.000 0.314 205 R C -0.917 175.354 176.300 -0.049 0.000 1.053 205 R CA 0.078 56.164 56.100 -0.024 0.000 0.931 205 R CB 0.599 30.845 30.300 -0.090 0.000 1.024 205 R HN 0.607 nan 8.270 nan 0.000 0.457 206 I N 5.112 125.673 120.570 -0.015 0.000 2.390 206 I HA 0.238 4.408 4.170 -0.000 0.000 0.283 206 I C -0.293 175.846 176.117 0.036 0.000 1.016 206 I CA -0.565 60.699 61.300 -0.061 0.000 1.151 206 I CB 0.900 38.813 38.000 -0.145 0.000 1.293 206 I HN 0.311 nan 8.210 nan 0.000 0.458 207 L N 5.660 126.880 121.223 -0.005 0.000 2.380 207 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 207 L C -0.441 176.580 176.870 0.252 0.000 1.138 207 L CA -0.432 54.442 54.840 0.056 0.000 0.832 207 L CB 0.522 42.568 42.059 -0.020 0.000 1.124 207 L HN 0.504 nan 8.230 nan 0.000 0.454 208 Y N 1.364 121.740 120.300 0.127 0.000 2.327 208 Y HA 0.421 4.971 4.550 -0.000 0.000 0.336 208 Y C 0.830 176.841 175.900 0.186 0.000 1.035 208 Y CA -0.738 57.516 58.100 0.257 0.000 1.165 208 Y CB 1.676 40.202 38.460 0.109 0.000 1.181 208 Y HN 0.594 nan 8.280 nan 0.000 0.494 209 G N 3.841 112.343 108.800 -0.496 0.000 3.434 209 G HA2 0.314 4.274 3.960 -0.000 0.000 0.258 209 G HA3 0.314 4.274 3.960 -0.000 0.000 0.258 209 G C 0.484 175.006 174.900 -0.629 0.000 1.128 209 G CA 0.194 45.016 45.100 -0.463 0.000 0.792 209 G HN 0.991 nan 8.290 nan 0.000 0.539 210 G N 0.202 108.311 108.800 -1.152 0.000 2.574 210 G HA2 0.380 4.340 3.960 -0.000 0.000 0.248 210 G HA3 0.380 4.340 3.960 -0.000 0.000 0.248 210 G C 0.063 174.817 174.900 -0.243 0.000 1.422 210 G CA -0.270 44.479 45.100 -0.585 0.000 1.051 210 G HN 0.135 nan 8.290 nan 0.000 0.560 211 S N 0.616 116.291 115.700 -0.043 0.000 2.686 211 S HA 0.474 4.944 4.470 -0.000 0.000 0.324 211 S C 0.382 175.050 174.600 0.113 0.000 1.172 211 S CA -0.189 58.025 58.200 0.024 0.000 1.127 211 S CB 0.058 63.277 63.200 0.033 0.000 1.338 211 S HN 0.838 nan 8.310 nan 0.000 0.547 212 A N 4.266 127.114 122.820 0.045 0.000 2.305 212 A HA 0.774 5.094 4.320 -0.000 0.000 0.322 212 A C 0.198 177.719 177.584 -0.104 0.000 1.187 212 A CA -0.848 51.148 52.037 -0.067 0.000 0.825 212 A CB 0.592 19.418 19.000 -0.289 0.000 1.164 212 A HN 0.820 nan 8.150 nan 0.000 0.498 213 N N 0.141 118.782 118.700 -0.097 0.000 3.344 213 N HA 0.518 5.258 4.740 -0.000 0.000 0.296 213 N C 0.972 176.452 175.510 -0.050 0.000 1.571 213 N CA -0.228 52.793 53.050 -0.050 0.000 0.844 213 N CB 0.065 38.549 38.487 -0.005 0.000 1.718 213 N HN 0.418 nan 8.380 nan 0.000 0.589 214 G N -0.083 108.709 108.800 -0.014 0.000 2.514 214 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 214 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 214 G C 1.044 175.946 174.900 0.004 0.000 1.198 214 G CA 1.536 46.632 45.100 -0.007 0.000 0.780 214 G HN 0.502 nan 8.290 nan 0.000 0.565 215 S N 0.305 116.014 115.700 0.015 0.000 2.382 215 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 215 S C 2.125 176.755 174.600 0.050 0.000 1.027 215 S CA 1.269 59.486 58.200 0.028 0.000 0.991 215 S CB -0.368 62.848 63.200 0.026 0.000 0.823 215 S HN 0.560 nan 8.310 nan 0.000 0.469 216 N N 1.034 119.779 118.700 0.075 0.000 2.092 216 N HA -0.033 4.707 4.740 -0.000 0.000 0.189 216 N C 2.108 177.760 175.510 0.237 0.000 1.040 216 N CA 0.812 53.958 53.050 0.161 0.000 0.845 216 N CB -0.284 38.306 38.487 0.172 0.000 1.017 216 N HN 0.362 nan 8.380 nan 0.000 0.426 217 A N 0.977 123.860 122.820 0.104 0.000 2.001 217 A HA -0.229 4.091 4.320 -0.000 0.000 0.224 217 A C 2.295 180.049 177.584 0.283 0.000 1.203 217 A CA 1.835 53.916 52.037 0.074 0.000 0.667 217 A CB -1.179 17.736 19.000 -0.141 0.000 0.823 217 A HN 0.294 nan 8.150 nan 0.000 0.473 218 V N -0.843 119.182 119.914 0.186 0.000 2.548 218 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 218 V C 2.420 178.615 176.094 0.169 0.000 1.055 218 V CA 2.799 65.192 62.300 0.155 0.000 1.065 218 V CB -0.887 30.979 31.823 0.072 0.000 0.681 218 V HN 0.641 nan 8.190 nan 0.000 0.462 219 T N 0.966 115.617 114.554 0.161 0.000 2.760 219 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 219 T C 1.030 175.703 174.700 -0.045 0.000 1.047 219 T CA 2.284 64.391 62.100 0.012 0.000 1.139 219 T CB -0.413 68.441 68.868 -0.022 0.000 0.855 219 T HN 0.600 nan 8.240 nan 0.000 0.471 220 F N 1.159 121.170 119.950 0.100 0.000 2.639 220 F HA 0.306 4.833 4.527 -0.000 0.000 0.300 220 F C 1.771 177.624 175.800 0.089 0.000 1.109 220 F CA -0.598 57.462 58.000 0.099 0.000 1.335 220 F CB -0.132 38.998 39.000 0.216 0.000 1.014 220 F HN 0.113 nan 8.300 nan 0.000 0.537 221 K N -0.219 120.311 120.400 0.216 0.000 2.288 221 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 221 K C 0.032 176.660 176.600 0.047 0.000 1.048 221 K CA 1.543 57.888 56.287 0.097 0.000 0.956 221 K CB -0.053 32.468 32.500 0.035 0.000 0.746 221 K HN 0.105 nan 8.250 nan 0.000 0.461 222 D N 1.212 121.637 120.400 0.043 0.000 2.402 222 D HA 0.090 4.730 4.640 -0.000 0.000 0.216 222 D C -0.542 175.768 176.300 0.016 0.000 1.128 222 D CA 0.122 54.132 54.000 0.015 0.000 0.833 222 D CB 0.469 41.269 40.800 -0.001 0.000 0.971 222 D HN 0.110 nan 8.370 nan 0.000 0.503 223 K N 0.864 121.285 120.400 0.035 0.000 2.264 223 K HA 0.455 4.775 4.320 -0.000 0.000 0.277 223 K C 0.720 177.342 176.600 0.037 0.000 1.067 223 K CA -0.348 55.950 56.287 0.019 0.000 0.900 223 K CB 1.889 34.394 32.500 0.008 0.000 1.124 223 K HN -0.162 nan 8.250 nan 0.000 0.469 224 A N 2.698 125.537 122.820 0.031 0.000 2.121 224 A HA -0.110 4.209 4.320 -0.000 0.000 0.218 224 A C 0.860 178.483 177.584 0.065 0.000 1.154 224 A CA 1.218 53.281 52.037 0.044 0.000 0.679 224 A CB 0.018 19.037 19.000 0.032 0.000 0.795 224 A HN 0.661 nan 8.150 nan 0.000 0.458 225 D N -0.517 119.926 120.400 0.071 0.000 2.440 225 D HA 0.211 4.850 4.640 -0.000 0.000 0.216 225 D C -0.666 175.762 176.300 0.213 0.000 1.150 225 D CA 0.218 54.297 54.000 0.132 0.000 0.832 225 D CB 0.870 41.755 40.800 0.142 0.000 0.992 225 D HN 0.124 nan 8.370 nan 0.000 0.502 226 V N 2.081 122.050 119.914 0.092 0.000 2.313 226 V HA 0.111 4.231 4.120 -0.000 0.000 0.278 226 V C 0.489 176.637 176.094 0.091 0.000 1.017 226 V CA -0.455 61.877 62.300 0.052 0.000 0.823 226 V CB 1.817 33.578 31.823 -0.102 0.000 1.010 226 V HN -0.086 nan 8.190 nan 0.000 0.443 227 D N 3.521 123.983 120.400 0.104 0.000 2.339 227 D HA 0.356 4.996 4.640 -0.000 0.000 0.217 227 D C 0.977 177.217 176.300 -0.101 0.000 1.050 227 D CA 1.176 55.230 54.000 0.089 0.000 0.856 227 D CB 1.407 42.249 40.800 0.071 0.000 0.922 227 D HN 0.766 nan 8.370 nan 0.000 0.518 228 G N -0.462 108.139 108.800 -0.331 0.000 2.368 228 G HA2 0.316 4.276 3.960 -0.000 0.000 0.269 228 G HA3 0.316 4.276 3.960 -0.000 0.000 0.269 228 G C -1.814 172.635 174.900 -0.750 0.000 1.291 228 G CA -0.996 43.618 45.100 -0.811 0.000 0.903 228 G HN 0.016 nan 8.290 nan 0.000 0.483 229 F N -0.654 119.238 119.950 -0.096 0.000 2.613 229 F HA 0.715 5.242 4.527 -0.000 0.000 0.310 229 F C -0.311 175.514 175.800 0.042 0.000 1.085 229 F CA -0.903 57.096 58.000 -0.002 0.000 0.945 229 F CB 2.464 41.452 39.000 -0.019 0.000 1.298 229 F HN 0.402 nan 8.300 nan 0.000 0.455 230 L N 4.142 125.502 121.223 0.229 0.000 2.366 230 L HA 0.596 4.935 4.340 -0.000 0.000 0.266 230 L C -1.226 175.712 176.870 0.113 0.000 1.010 230 L CA -0.582 54.351 54.840 0.155 0.000 0.879 230 L CB 0.930 43.053 42.059 0.107 0.000 1.228 230 L HN 0.447 nan 8.230 nan 0.000 0.439 231 V N 3.946 123.942 119.914 0.136 0.000 2.785 231 V HA 0.599 4.719 4.120 -0.000 0.000 0.300 231 V C 0.969 177.088 176.094 0.041 0.000 1.062 231 V CA -0.125 62.224 62.300 0.081 0.000 1.029 231 V CB 1.299 33.212 31.823 0.151 0.000 1.024 231 V HN 0.823 nan 8.190 nan 0.000 0.477 232 G N 1.582 110.389 108.800 0.012 0.000 3.198 232 G HA2 0.395 4.355 3.960 -0.000 0.000 0.203 232 G HA3 0.395 4.355 3.960 -0.000 0.000 0.203 232 G C 1.300 176.179 174.900 -0.035 0.000 1.950 232 G CA 0.352 45.454 45.100 0.003 0.000 0.798 232 G HN 0.955 nan 8.290 nan 0.000 0.720 233 G N 0.920 109.697 108.800 -0.039 0.000 2.513 233 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.219 233 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.219 233 G C 1.951 176.796 174.900 -0.092 0.000 1.160 233 G CA 2.041 47.102 45.100 -0.064 0.000 0.767 233 G HN 0.975 nan 8.290 nan 0.000 0.571 234 A N 0.817 123.602 122.820 -0.059 0.000 2.178 234 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 234 A C 2.577 180.112 177.584 -0.082 0.000 1.157 234 A CA 2.161 54.176 52.037 -0.036 0.000 0.689 234 A CB -0.464 18.546 19.000 0.018 0.000 0.787 234 A HN 0.788 nan 8.150 nan 0.000 0.465 235 S N -0.726 114.834 115.700 -0.233 0.000 2.496 235 S HA 0.125 4.595 4.470 -0.000 0.000 0.224 235 S C 1.230 175.407 174.600 -0.706 0.000 0.996 235 S CA 0.592 58.387 58.200 -0.676 0.000 0.927 235 S CB -0.377 62.432 63.200 -0.652 0.000 0.774 235 S HN 0.440 nan 8.310 nan 0.000 0.524 236 L N 0.207 121.118 121.223 -0.521 0.000 2.653 236 L HA 0.407 4.747 4.340 -0.000 0.000 0.231 236 L C 0.241 176.929 176.870 -0.302 0.000 1.153 236 L CA -0.018 54.490 54.840 -0.553 0.000 0.933 236 L CB -0.102 41.685 42.059 -0.454 0.000 1.175 236 L HN 0.126 nan 8.230 nan 0.000 0.473 237 K N -0.779 119.508 120.400 -0.189 0.000 2.395 237 K HA 0.406 4.726 4.320 -0.000 0.000 0.245 237 K C -1.876 174.720 176.600 -0.007 0.000 1.017 237 K CA -1.650 54.584 56.287 -0.087 0.000 0.852 237 K CB 1.351 33.817 32.500 -0.058 0.000 1.311 237 K HN -0.419 nan 8.250 nan 0.000 0.452 238 P HA -0.181 nan 4.420 nan 0.000 0.219 238 P C 0.480 177.814 177.300 0.057 0.000 1.150 238 P CA 1.101 64.223 63.100 0.036 0.000 0.814 238 P CB 0.063 31.768 31.700 0.009 0.000 0.787 239 E N -1.007 119.221 120.200 0.046 0.000 2.333 239 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 239 E C 1.686 178.342 176.600 0.094 0.000 1.010 239 E CA 0.558 56.987 56.400 0.047 0.000 0.841 239 E CB -1.305 28.412 29.700 0.028 0.000 0.757 239 E HN 0.106 nan 8.360 nan 0.000 0.508 240 F N 2.549 122.474 119.950 -0.043 0.000 2.115 240 F HA -0.266 4.261 4.527 0.000 0.000 0.300 240 F C 2.316 178.106 175.800 -0.016 0.000 1.092 240 F CA 1.787 59.766 58.000 -0.035 0.000 1.245 240 F CB -0.530 38.450 39.000 -0.033 0.000 0.995 240 F HN 0.066 nan 8.300 nan 0.000 0.481 241 V N -0.927 118.956 119.914 -0.052 0.000 2.667 241 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 241 V C 1.943 177.975 176.094 -0.104 0.000 1.065 241 V CA 2.328 64.549 62.300 -0.133 0.000 1.083 241 V CB -0.636 31.155 31.823 -0.053 0.000 0.692 241 V HN 0.231 nan 8.190 nan 0.000 0.468 242 D N 0.609 120.977 120.400 -0.053 0.000 2.178 242 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 242 D C 2.114 178.390 176.300 -0.039 0.000 0.974 242 D CA 1.853 55.832 54.000 -0.035 0.000 0.841 242 D CB -0.049 40.743 40.800 -0.013 0.000 0.953 242 D HN 0.554 nan 8.370 nan 0.000 0.478 243 I N 0.969 121.498 120.570 -0.069 0.000 2.202 243 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 243 I C 2.426 178.565 176.117 0.037 0.000 1.091 243 I CA 0.784 62.048 61.300 -0.060 0.000 1.368 243 I CB -0.247 37.679 38.000 -0.124 0.000 1.058 243 I HN -0.053 nan 8.210 nan 0.000 0.410 244 I N 0.956 121.448 120.570 -0.130 0.000 2.335 244 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 244 I C 1.360 177.504 176.117 0.044 0.000 1.129 244 I CA 1.457 62.718 61.300 -0.066 0.000 1.402 244 I CB -0.576 37.261 38.000 -0.273 0.000 1.069 244 I HN 0.375 nan 8.210 nan 0.000 0.424 245 N N 0.574 119.268 118.700 -0.011 0.000 2.235 245 N HA 0.022 4.761 4.740 -0.000 0.000 0.209 245 N C 1.552 177.044 175.510 -0.031 0.000 1.122 245 N CA 0.397 53.434 53.050 -0.021 0.000 0.845 245 N CB 0.436 38.905 38.487 -0.030 0.000 1.004 245 N HN 0.323 nan 8.380 nan 0.000 0.499 246 S N 0.339 116.040 115.700 0.000 0.000 2.500 246 S HA -0.022 4.448 4.470 -0.000 0.000 0.239 246 S C 1.795 176.345 174.600 -0.083 0.000 0.989 246 S CA 0.499 58.698 58.200 -0.001 0.000 0.951 246 S CB 0.078 63.341 63.200 0.106 0.000 0.759 246 S HN 0.325 nan 8.310 nan 0.000 0.523 247 R N 1.054 121.427 120.500 -0.212 0.000 2.055 247 R HA 0.352 4.692 4.340 -0.000 0.000 0.221 247 R C 0.640 176.856 176.300 -0.141 0.000 1.154 247 R CA 0.689 56.632 56.100 -0.260 0.000 0.975 247 R CB -0.094 29.893 30.300 -0.523 0.000 0.869 247 R HN 0.436 nan 8.270 nan 0.000 0.437 248 N N 0.000 118.630 118.700 -0.116 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 248 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 248 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667