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 1xt8_1_B DATA FIRST_RESID 7 DATA SEQUENCE SKTLNSLDKI KQNGVVRIGV FGDKPPFGYV DEKGNNQGYD IALAKRIAKE DATA SEQUENCE LFGDENKVQF VLVEAANRVE FLKSNKVDII LANFTQTPQR AEQVDFCSPY DATA SEQUENCE MKVALGVAVP KDSNITSVED LKDKTLLLNK GTTADAYFTQ NYPNIKTLKY DATA SEQUENCE DQNTETFAAL MDKRGDALSH DNTLLFAWVK DHPDFKMGIK ELGNKDVIAP DATA SEQUENCE AVKKGDKELK EFIDNLIIKL GQEQFFHKAY DETLKAHFGD DVKADDVVIE DATA SEQUENCE G 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.597 174.600 -0.005 0.000 1.055 7 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 7 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 8 K N 4.089 124.486 120.400 -0.006 0.000 2.159 8 K HA 0.646 4.965 4.320 -0.002 0.000 0.266 8 K C 0.015 176.610 176.600 -0.008 0.000 0.975 8 K CA -0.076 56.207 56.287 -0.006 0.000 0.865 8 K CB 1.438 33.935 32.500 -0.006 0.000 1.087 8 K HN 0.489 nan 8.250 nan 0.000 0.446 9 T N 0.359 114.908 114.554 -0.008 0.000 2.918 9 T HA 0.355 4.704 4.350 -0.002 0.000 0.302 9 T C 0.668 175.360 174.700 -0.012 0.000 1.045 9 T CA -0.750 61.344 62.100 -0.010 0.000 1.114 9 T CB 0.286 69.148 68.868 -0.011 0.000 0.965 9 T HN 0.303 nan 8.240 nan 0.000 0.540 10 L N 2.847 124.061 121.223 -0.015 0.000 2.439 10 L HA 0.261 4.600 4.340 -0.002 0.000 0.269 10 L C 1.092 177.950 176.870 -0.020 0.000 1.179 10 L CA -0.913 53.917 54.840 -0.018 0.000 0.828 10 L CB -0.004 42.043 42.059 -0.021 0.000 1.106 10 L HN 0.844 nan 8.230 nan 0.000 0.467 11 N N -0.112 118.575 118.700 -0.022 0.000 2.399 11 N HA 0.004 4.743 4.740 -0.002 0.000 0.250 11 N C 0.829 176.318 175.510 -0.035 0.000 1.272 11 N CA -0.003 53.032 53.050 -0.024 0.000 0.928 11 N CB 0.647 39.121 38.487 -0.022 0.000 1.158 11 N HN 0.616 nan 8.380 nan 0.000 0.463 12 S N 0.268 115.947 115.700 -0.036 0.000 2.399 12 S HA -0.193 4.276 4.470 -0.002 0.000 0.231 12 S C 1.605 176.163 174.600 -0.070 0.000 1.022 12 S CA 0.670 58.844 58.200 -0.044 0.000 0.983 12 S CB -0.639 62.539 63.200 -0.036 0.000 0.803 12 S HN 0.541 nan 8.310 nan 0.000 0.480 13 L N 2.230 123.399 121.223 -0.091 0.000 2.083 13 L HA -0.057 4.282 4.340 -0.002 0.000 0.209 13 L C 1.724 178.501 176.870 -0.154 0.000 1.083 13 L CA 2.106 56.848 54.840 -0.164 0.000 0.752 13 L CB -0.843 41.111 42.059 -0.176 0.000 0.899 13 L HN 0.172 nan 8.230 nan 0.000 0.433 14 D N -0.581 119.762 120.400 -0.095 0.000 2.149 14 D HA -0.135 4.504 4.640 -0.002 0.000 0.201 14 D C 2.154 178.426 176.300 -0.046 0.000 0.972 14 D CA 0.958 54.916 54.000 -0.069 0.000 0.835 14 D CB 0.022 40.795 40.800 -0.045 0.000 0.966 14 D HN 0.367 nan 8.370 nan 0.000 0.476 15 K N 0.333 120.708 120.400 -0.041 0.000 2.103 15 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 15 K C 2.224 178.817 176.600 -0.012 0.000 1.048 15 K CA 0.653 56.924 56.287 -0.026 0.000 0.930 15 K CB 0.009 32.492 32.500 -0.028 0.000 0.716 15 K HN 0.157 nan 8.250 nan 0.000 0.444 16 I N 1.150 121.705 120.570 -0.025 0.000 2.163 16 I HA -0.300 3.870 4.170 -0.002 0.000 0.240 16 I C 2.161 178.358 176.117 0.133 0.000 1.081 16 I CA 1.406 62.718 61.300 0.020 0.000 1.353 16 I CB -0.134 37.833 38.000 -0.056 0.000 1.054 16 I HN 0.096 nan 8.210 nan 0.000 0.407 17 K N 0.381 120.793 120.400 0.019 0.000 2.032 17 K HA -0.232 4.087 4.320 -0.002 0.000 0.209 17 K C 2.120 178.827 176.600 0.179 0.000 1.048 17 K CA 1.449 57.788 56.287 0.087 0.000 0.927 17 K CB -0.213 32.240 32.500 -0.079 0.000 0.712 17 K HN 0.388 nan 8.250 nan 0.000 0.441 18 Q N 0.270 120.110 119.800 0.067 0.000 2.291 18 Q HA -0.162 4.177 4.340 -0.002 0.000 0.206 18 Q C 1.659 177.674 176.000 0.026 0.000 0.976 18 Q CA 1.110 56.937 55.803 0.040 0.000 0.875 18 Q CB -0.153 28.590 28.738 0.008 0.000 0.927 18 Q HN 0.278 nan 8.270 nan 0.000 0.450 19 N N -0.661 118.057 118.700 0.030 0.000 2.416 19 N HA -0.060 4.679 4.740 -0.002 0.000 0.177 19 N C 1.057 176.489 175.510 -0.129 0.000 1.036 19 N CA 1.218 54.248 53.050 -0.033 0.000 0.901 19 N CB 0.237 38.707 38.487 -0.028 0.000 0.976 19 N HN 0.301 nan 8.380 nan 0.000 0.444 20 G N -0.775 107.914 108.800 -0.185 0.000 2.234 20 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.260 20 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.260 20 G C 0.030 174.164 174.900 -1.276 0.000 0.987 20 G CA 0.854 45.589 45.100 -0.609 0.000 0.625 20 G HN 0.962 nan 8.290 nan 0.000 0.532 21 V N -2.523 116.926 119.914 -0.775 0.000 3.049 21 V HA 0.893 5.012 4.120 -0.002 0.000 0.309 21 V C -0.384 175.635 176.094 -0.126 0.000 1.148 21 V CA -0.452 61.512 62.300 -0.559 0.000 0.990 21 V CB 2.239 33.868 31.823 -0.324 0.000 1.039 21 V HN 1.310 nan 8.190 nan 0.000 0.430 22 V N 4.540 124.471 119.914 0.028 0.000 2.459 22 V HA 0.655 4.774 4.120 -0.002 0.000 0.295 22 V C 0.136 176.194 176.094 -0.060 0.000 1.029 22 V CA -0.664 61.672 62.300 0.061 0.000 0.874 22 V CB 1.682 33.582 31.823 0.129 0.000 0.985 22 V HN 1.044 nan 8.190 nan 0.000 0.438 23 R N 7.112 127.582 120.500 -0.049 0.000 2.216 23 R HA 0.569 4.909 4.340 -0.002 0.000 0.332 23 R C -0.803 175.477 176.300 -0.033 0.000 1.056 23 R CA -0.121 55.944 56.100 -0.057 0.000 0.901 23 R CB 0.784 31.061 30.300 -0.038 0.000 1.039 23 R HN 0.631 nan 8.270 nan 0.000 0.456 24 I N 1.736 122.279 120.570 -0.045 0.000 2.406 24 I HA 0.284 4.453 4.170 -0.002 0.000 0.290 24 I C 0.686 176.869 176.117 0.110 0.000 0.999 24 I CA -0.856 60.458 61.300 0.024 0.000 1.124 24 I CB 2.128 40.133 38.000 0.007 0.000 1.289 24 I HN 0.651 nan 8.210 nan 0.000 0.441 25 G N 5.996 114.847 108.800 0.085 0.000 2.355 25 G HA2 0.518 4.477 3.960 -0.002 0.000 0.276 25 G HA3 0.518 4.477 3.960 -0.002 0.000 0.276 25 G C -0.330 174.573 174.900 0.005 0.000 1.198 25 G CA -0.205 44.930 45.100 0.059 0.000 0.876 25 G HN 0.526 nan 8.290 nan 0.000 0.478 26 V N 0.383 120.302 119.914 0.009 0.000 3.078 26 V HA 0.718 4.837 4.120 -0.002 0.000 0.311 26 V C -0.390 175.643 176.094 -0.101 0.000 1.138 26 V CA -1.777 60.511 62.300 -0.020 0.000 1.007 26 V CB 1.398 33.291 31.823 0.116 0.000 1.045 26 V HN 0.526 nan 8.190 nan 0.000 0.432 27 F N 1.358 121.353 119.950 0.074 0.000 2.459 27 F HA 0.567 5.093 4.527 -0.001 0.000 0.346 27 F C 1.642 177.476 175.800 0.056 0.000 1.128 27 F CA 0.875 58.916 58.000 0.069 0.000 1.268 27 F CB 1.450 40.520 39.000 0.117 0.000 1.161 27 F HN 0.795 nan 8.300 nan 0.000 0.583 28 G N 0.433 109.404 108.800 0.284 0.000 3.126 28 G HA2 0.022 3.981 3.960 -0.002 0.000 0.224 28 G HA3 0.022 3.981 3.960 -0.002 0.000 0.224 28 G C 0.042 175.054 174.900 0.187 0.000 1.142 28 G CA 0.134 45.337 45.100 0.173 0.000 0.759 28 G HN 0.681 nan 8.290 nan 0.000 0.550 29 D N -1.029 119.492 120.400 0.201 0.000 2.822 29 D HA 0.073 4.712 4.640 -0.002 0.000 0.327 29 D C 0.208 176.515 176.300 0.011 0.000 1.577 29 D CA -0.394 53.671 54.000 0.109 0.000 0.785 29 D CB -0.461 40.389 40.800 0.084 0.000 1.199 29 D HN 0.116 nan 8.370 nan 0.000 0.443 30 K N 1.861 122.283 120.400 0.036 0.000 2.901 30 K HA 0.271 4.590 4.320 -0.002 0.000 0.199 30 K C -2.638 173.994 176.600 0.053 0.000 1.140 30 K CA -1.620 54.627 56.287 -0.067 0.000 1.030 30 K CB 1.069 33.391 32.500 -0.297 0.000 1.437 30 K HN 0.042 nan 8.250 nan 0.000 0.552 31 P HA 0.077 nan 4.420 nan 0.000 0.272 31 P C -2.269 174.753 177.300 -0.463 0.000 1.223 31 P CA -1.044 61.823 63.100 -0.389 0.000 0.784 31 P CB 0.831 32.018 31.700 -0.855 0.000 0.923 32 P HA 0.039 nan 4.420 nan 0.000 0.249 32 P C 0.884 177.935 177.300 -0.416 0.000 1.241 32 P CA 0.544 63.160 63.100 -0.806 0.000 0.781 32 P CB -0.178 30.839 31.700 -1.139 0.000 1.088 33 F N 0.848 120.868 119.950 0.117 0.000 2.179 33 F HA 0.275 4.801 4.527 -0.001 0.000 0.292 33 F C 1.652 177.635 175.800 0.305 0.000 1.089 33 F CA 0.973 59.133 58.000 0.267 0.000 1.295 33 F CB -0.497 38.656 39.000 0.256 0.000 1.041 33 F HN -0.056 nan 8.300 nan 0.000 0.487 34 G N -0.802 108.278 108.800 0.467 0.000 2.668 34 G HA2 0.512 4.471 3.960 -0.002 0.000 0.284 34 G HA3 0.512 4.471 3.960 -0.002 0.000 0.284 34 G C -1.846 173.256 174.900 0.336 0.000 1.456 34 G CA -0.492 44.801 45.100 0.322 0.000 1.214 34 G HN 0.198 nan 8.290 nan 0.000 0.568 35 Y N -0.442 119.866 120.300 0.014 0.000 2.744 35 Y HA 0.793 5.343 4.550 -0.001 0.000 0.330 35 Y C -1.387 174.483 175.900 -0.050 0.000 1.263 35 Y CA -1.693 56.402 58.100 -0.009 0.000 1.065 35 Y CB 1.315 39.748 38.460 -0.046 0.000 1.306 35 Y HN 0.381 nan 8.280 nan 0.000 0.459 36 V N 2.663 122.604 119.914 0.044 0.000 2.448 36 V HA 0.295 4.415 4.120 -0.002 0.000 0.295 36 V C -0.668 175.469 176.094 0.072 0.000 1.025 36 V CA -0.594 61.673 62.300 -0.056 0.000 0.859 36 V CB 1.060 32.883 31.823 0.002 0.000 0.988 36 V HN 0.862 nan 8.190 nan 0.000 0.431 37 D N 2.906 123.290 120.400 -0.027 0.000 2.433 37 D HA 0.117 4.756 4.640 -0.002 0.000 0.255 37 D C 0.768 177.102 176.300 0.056 0.000 1.226 37 D CA -0.514 53.536 54.000 0.084 0.000 1.015 37 D CB 0.815 41.637 40.800 0.036 0.000 1.091 37 D HN 0.534 nan 8.370 nan 0.000 0.527 38 E N -1.083 119.152 120.200 0.058 0.000 2.472 38 E HA -0.094 4.255 4.350 -0.002 0.000 0.200 38 E C 1.016 177.630 176.600 0.024 0.000 1.046 38 E CA 0.584 57.007 56.400 0.038 0.000 0.871 38 E CB -0.019 29.700 29.700 0.032 0.000 0.806 38 E HN 0.397 nan 8.360 nan 0.000 0.533 39 K N -0.644 119.766 120.400 0.017 0.000 2.404 39 K HA 0.101 4.420 4.320 -0.002 0.000 0.194 39 K C 0.961 177.565 176.600 0.007 0.000 1.023 39 K CA 0.415 56.708 56.287 0.010 0.000 1.094 39 K CB 0.914 33.418 32.500 0.006 0.000 0.841 39 K HN 0.175 nan 8.250 nan 0.000 0.523 40 G N 1.431 110.234 108.800 0.005 0.000 2.157 40 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.248 40 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.248 40 G C -0.389 174.501 174.900 -0.017 0.000 0.979 40 G CA -0.345 44.756 45.100 0.003 0.000 0.650 40 G HN 0.243 nan 8.290 nan 0.000 0.529 41 N N 0.977 119.653 118.700 -0.040 0.000 2.509 41 N HA 0.268 5.007 4.740 -0.002 0.000 0.287 41 N C -0.161 175.244 175.510 -0.176 0.000 1.121 41 N CA -0.423 52.584 53.050 -0.072 0.000 0.977 41 N CB 0.550 39.003 38.487 -0.056 0.000 1.167 41 N HN 0.280 nan 8.380 nan 0.000 0.476 42 N N 1.880 120.424 118.700 -0.260 0.000 2.514 42 N HA 0.141 4.880 4.740 -0.002 0.000 0.277 42 N C -0.337 174.863 175.510 -0.516 0.000 1.126 42 N CA 0.063 52.817 53.050 -0.493 0.000 0.978 42 N CB 1.099 39.021 38.487 -0.941 0.000 1.106 42 N HN 0.377 nan 8.380 nan 0.000 0.461 43 Q N 0.454 119.858 119.800 -0.660 0.000 2.416 43 Q HA 0.708 5.048 4.340 -0.002 0.000 0.281 43 Q C 0.016 175.689 176.000 -0.546 0.000 1.067 43 Q CA -0.814 54.610 55.803 -0.631 0.000 0.809 43 Q CB 2.749 30.999 28.738 -0.813 0.000 1.418 43 Q HN 0.870 nan 8.270 nan 0.000 0.411 44 G N -0.115 108.581 108.800 -0.174 0.000 2.361 44 G HA2 -0.116 3.844 3.960 -0.002 0.000 0.331 44 G HA3 -0.116 3.844 3.960 -0.002 0.000 0.331 44 G C -0.578 174.434 174.900 0.187 0.000 1.324 44 G CA -0.310 44.839 45.100 0.081 0.000 0.984 44 G HN 0.465 nan 8.290 nan 0.000 0.586 45 Y N 0.530 120.931 120.300 0.168 0.000 2.114 45 Y HA -0.140 4.409 4.550 -0.002 0.000 0.282 45 Y C 2.547 178.672 175.900 0.376 0.000 1.165 45 Y CA 2.967 61.244 58.100 0.296 0.000 1.148 45 Y CB 0.031 38.746 38.460 0.424 0.000 0.972 45 Y HN 0.508 nan 8.280 nan 0.000 0.504 46 D N -0.270 120.392 120.400 0.437 0.000 2.144 46 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 46 D C 2.155 178.559 176.300 0.174 0.000 0.978 46 D CA 1.365 55.560 54.000 0.325 0.000 0.833 46 D CB -0.210 40.850 40.800 0.434 0.000 0.961 46 D HN 0.347 nan 8.370 nan 0.000 0.470 47 I N 1.645 122.301 120.570 0.143 0.000 2.315 47 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 47 I C 2.482 178.690 176.117 0.152 0.000 1.117 47 I CA 0.407 61.769 61.300 0.104 0.000 1.404 47 I CB -0.868 37.059 38.000 -0.122 0.000 1.071 47 I HN -0.116 nan 8.210 nan 0.000 0.419 48 A N 0.079 122.961 122.820 0.103 0.000 1.892 48 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 48 A C 2.298 180.014 177.584 0.220 0.000 1.188 48 A CA 2.010 54.121 52.037 0.123 0.000 0.631 48 A CB -1.056 17.960 19.000 0.028 0.000 0.822 48 A HN 0.391 nan 8.150 nan 0.000 0.447 49 L N -0.493 120.812 121.223 0.137 0.000 2.056 49 L HA 0.030 4.369 4.340 -0.002 0.000 0.207 49 L C 2.711 179.602 176.870 0.035 0.000 1.078 49 L CA 2.032 56.901 54.840 0.048 0.000 0.749 49 L CB -0.988 40.980 42.059 -0.151 0.000 0.901 49 L HN 0.365 nan 8.230 nan 0.000 0.433 50 A N -0.221 122.664 122.820 0.108 0.000 1.873 50 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 50 A C 2.323 179.971 177.584 0.107 0.000 1.193 50 A CA 2.336 54.459 52.037 0.142 0.000 0.629 50 A CB -0.635 18.572 19.000 0.345 0.000 0.826 50 A HN 0.520 nan 8.150 nan 0.000 0.447 51 K N -1.267 119.237 120.400 0.174 0.000 2.103 51 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 51 K C 2.295 178.950 176.600 0.091 0.000 1.048 51 K CA 1.565 57.935 56.287 0.140 0.000 0.930 51 K CB -0.145 32.462 32.500 0.179 0.000 0.716 51 K HN 0.325 nan 8.250 nan 0.000 0.444 52 R N 1.572 122.112 120.500 0.068 0.000 2.115 52 R HA 0.030 4.369 4.340 -0.002 0.000 0.226 52 R C 1.857 178.125 176.300 -0.054 0.000 1.100 52 R CA 0.955 57.043 56.100 -0.020 0.000 0.980 52 R CB -0.368 29.812 30.300 -0.200 0.000 0.875 52 R HN 0.153 nan 8.270 nan 0.000 0.445 53 I N 0.188 120.742 120.570 -0.028 0.000 2.142 53 I HA -0.266 3.903 4.170 -0.002 0.000 0.240 53 I C 2.258 178.414 176.117 0.065 0.000 1.078 53 I CA 1.470 62.790 61.300 0.034 0.000 1.343 53 I CB -0.477 37.556 38.000 0.054 0.000 1.046 53 I HN 0.278 nan 8.210 nan 0.000 0.405 54 A N 0.535 123.397 122.820 0.069 0.000 1.908 54 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 54 A C 2.395 180.061 177.584 0.137 0.000 1.181 54 A CA 2.070 54.194 52.037 0.146 0.000 0.627 54 A CB -0.606 18.479 19.000 0.142 0.000 0.818 54 A HN 0.378 nan 8.150 nan 0.000 0.445 55 K N -0.644 119.807 120.400 0.085 0.000 2.097 55 K HA -0.205 4.114 4.320 -0.002 0.000 0.205 55 K C 1.987 178.605 176.600 0.030 0.000 1.050 55 K CA 1.664 57.991 56.287 0.067 0.000 0.938 55 K CB -0.093 32.437 32.500 0.050 0.000 0.718 55 K HN 0.413 nan 8.250 nan 0.000 0.442 56 E N 0.810 121.018 120.200 0.013 0.000 2.110 56 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 56 E C 1.860 178.508 176.600 0.080 0.000 0.988 56 E CA 1.153 57.567 56.400 0.024 0.000 0.804 56 E CB -0.041 29.636 29.700 -0.037 0.000 0.745 56 E HN 0.323 nan 8.360 nan 0.000 0.458 57 L N -1.421 119.759 121.223 -0.072 0.000 2.095 57 L HA 0.032 4.371 4.340 -0.002 0.000 0.204 57 L C 1.305 177.790 176.870 -0.642 0.000 1.080 57 L CA 0.838 55.357 54.840 -0.535 0.000 0.759 57 L CB -0.068 41.264 42.059 -1.212 0.000 0.914 57 L HN 0.124 nan 8.230 nan 0.000 0.439 58 F N -1.424 118.539 119.950 0.023 0.000 2.706 58 F HA 0.358 4.884 4.527 -0.002 0.000 0.313 58 F C 1.574 177.379 175.800 0.008 0.000 1.096 58 F CA 0.204 58.204 58.000 0.001 0.000 1.219 58 F CB 0.601 39.590 39.000 -0.019 0.000 1.051 58 F HN 0.067 nan 8.300 nan 0.000 0.568 59 G N 0.874 109.750 108.800 0.126 0.000 2.175 59 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.265 59 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.265 59 G C -0.346 174.608 174.900 0.090 0.000 0.979 59 G CA 0.614 45.766 45.100 0.088 0.000 0.663 59 G HN 0.395 nan 8.290 nan 0.000 0.533 60 D N -0.409 120.064 120.400 0.123 0.000 2.764 60 D HA 0.264 4.903 4.640 -0.002 0.000 0.227 60 D C 1.228 177.593 176.300 0.108 0.000 1.347 60 D CA 0.032 54.090 54.000 0.097 0.000 0.953 60 D CB 0.682 41.529 40.800 0.078 0.000 1.476 60 D HN 0.371 nan 8.370 nan 0.000 0.585 61 E N 2.313 122.564 120.200 0.084 0.000 2.409 61 E HA -0.084 4.265 4.350 -0.002 0.000 0.198 61 E C 0.138 176.785 176.600 0.078 0.000 1.024 61 E CA 0.595 57.048 56.400 0.088 0.000 0.861 61 E CB 0.067 29.819 29.700 0.088 0.000 0.788 61 E HN 0.180 nan 8.360 nan 0.000 0.521 62 N N 0.861 119.595 118.700 0.058 0.000 2.322 62 N HA 0.013 4.752 4.740 -0.002 0.000 0.194 62 N C -0.037 175.459 175.510 -0.024 0.000 1.126 62 N CA 0.231 53.302 53.050 0.034 0.000 0.845 62 N CB 0.461 38.968 38.487 0.033 0.000 0.976 62 N HN 0.070 nan 8.380 nan 0.000 0.475 63 K N 1.296 121.682 120.400 -0.023 0.000 3.173 63 K HA 0.179 4.499 4.320 -0.002 0.000 0.255 63 K C -0.283 176.239 176.600 -0.130 0.000 1.235 63 K CA -0.169 56.042 56.287 -0.128 0.000 1.250 63 K CB 0.124 32.509 32.500 -0.192 0.000 1.382 63 K HN -0.079 nan 8.250 nan 0.000 0.421 64 V N 0.602 120.399 119.914 -0.195 0.000 2.540 64 V HA 0.243 4.362 4.120 -0.002 0.000 0.302 64 V C -0.875 174.959 176.094 -0.433 0.000 1.035 64 V CA -0.810 61.271 62.300 -0.365 0.000 0.873 64 V CB 1.929 33.402 31.823 -0.585 0.000 0.992 64 V HN 0.424 nan 8.190 nan 0.000 0.428 65 Q N 5.870 125.472 119.800 -0.330 0.000 2.390 65 Q HA 0.401 4.740 4.340 -0.002 0.000 0.249 65 Q C -1.418 174.452 176.000 -0.216 0.000 0.996 65 Q CA -0.466 55.210 55.803 -0.211 0.000 0.899 65 Q CB 0.693 29.363 28.738 -0.113 0.000 1.216 65 Q HN 0.737 nan 8.270 nan 0.000 0.465 66 F N 2.914 122.872 119.950 0.013 0.000 2.427 66 F HA 0.262 4.788 4.527 -0.001 0.000 0.352 66 F C -0.062 175.757 175.800 0.032 0.000 1.100 66 F CA -0.537 57.477 58.000 0.022 0.000 1.191 66 F CB 1.131 40.142 39.000 0.017 0.000 1.128 66 F HN 0.235 nan 8.300 nan 0.000 0.533 67 V N 5.791 125.847 119.914 0.237 0.000 2.378 67 V HA 0.260 4.379 4.120 -0.002 0.000 0.288 67 V C 0.006 176.212 176.094 0.186 0.000 1.016 67 V CA -0.881 61.533 62.300 0.190 0.000 0.840 67 V CB 1.390 33.318 31.823 0.174 0.000 0.994 67 V HN 0.528 nan 8.190 nan 0.000 0.431 68 L N 5.258 126.576 121.223 0.159 0.000 2.410 68 L HA 0.512 4.851 4.340 -0.002 0.000 0.273 68 L C -0.111 176.782 176.870 0.038 0.000 1.152 68 L CA 0.123 55.021 54.840 0.096 0.000 0.855 68 L CB 1.155 43.273 42.059 0.100 0.000 1.129 68 L HN 0.447 nan 8.230 nan 0.000 0.463 69 V N 3.481 123.315 119.914 -0.134 0.000 2.888 69 V HA 0.336 4.456 4.120 -0.002 0.000 0.309 69 V C -0.408 175.518 176.094 -0.281 0.000 1.114 69 V CA -0.506 61.547 62.300 -0.412 0.000 0.940 69 V CB 2.599 33.965 31.823 -0.762 0.000 1.021 69 V HN 0.829 nan 8.190 nan 0.000 0.426 70 E N 2.985 123.054 120.200 -0.219 0.000 2.345 70 E HA 0.544 4.893 4.350 -0.002 0.000 0.259 70 E C 1.119 177.715 176.600 -0.007 0.000 1.117 70 E CA 0.277 56.685 56.400 0.014 0.000 0.913 70 E CB 1.444 31.148 29.700 0.007 0.000 1.057 70 E HN 0.861 nan 8.360 nan 0.000 0.432 71 A N 1.888 124.852 122.820 0.239 0.000 1.948 71 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 71 A C 2.016 179.636 177.584 0.059 0.000 1.177 71 A CA 2.159 54.328 52.037 0.221 0.000 0.636 71 A CB -0.762 18.395 19.000 0.262 0.000 0.815 71 A HN 0.618 nan 8.150 nan 0.000 0.449 72 A N -0.862 121.973 122.820 0.025 0.000 2.206 72 A HA 0.029 4.349 4.320 -0.002 0.000 0.211 72 A C 1.262 178.826 177.584 -0.034 0.000 1.158 72 A CA 0.979 53.024 52.037 0.013 0.000 0.761 72 A CB -0.209 18.803 19.000 0.020 0.000 0.801 72 A HN 0.509 nan 8.150 nan 0.000 0.473 73 N N -0.707 117.909 118.700 -0.140 0.000 2.204 73 N HA 0.118 4.857 4.740 -0.002 0.000 0.219 73 N C 1.152 176.469 175.510 -0.320 0.000 1.151 73 N CA -0.047 52.883 53.050 -0.200 0.000 0.867 73 N CB 0.178 38.479 38.487 -0.309 0.000 1.043 73 N HN 0.465 nan 8.380 nan 0.000 0.516 74 R N 0.286 120.583 120.500 -0.338 0.000 2.062 74 R HA 0.033 4.372 4.340 -0.002 0.000 0.231 74 R C 1.778 177.938 176.300 -0.234 0.000 1.136 74 R CA 1.029 56.853 56.100 -0.461 0.000 0.948 74 R CB -0.358 29.428 30.300 -0.857 0.000 0.845 74 R HN -0.048 nan 8.270 nan 0.000 0.430 75 V N 1.520 121.386 119.914 -0.080 0.000 2.332 75 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 75 V C 2.439 178.570 176.094 0.062 0.000 1.055 75 V CA 1.735 64.062 62.300 0.044 0.000 1.038 75 V CB -0.487 31.407 31.823 0.118 0.000 0.651 75 V HN 0.358 nan 8.190 nan 0.000 0.450 76 E N -0.237 120.015 120.200 0.087 0.000 2.106 76 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 76 E C 2.125 178.855 176.600 0.216 0.000 0.984 76 E CA 1.224 57.708 56.400 0.139 0.000 0.806 76 E CB -0.142 29.653 29.700 0.159 0.000 0.750 76 E HN 0.540 nan 8.360 nan 0.000 0.458 77 F N 0.905 120.820 119.950 -0.057 0.000 2.216 77 F HA -0.127 4.399 4.527 -0.002 0.000 0.300 77 F C 2.354 178.120 175.800 -0.057 0.000 1.085 77 F CA 0.752 58.716 58.000 -0.061 0.000 1.326 77 F CB -0.518 38.430 39.000 -0.087 0.000 1.027 77 F HN 0.023 nan 8.300 nan 0.000 0.497 78 L N -0.552 120.740 121.223 0.115 0.000 2.023 78 L HA -0.189 4.150 4.340 -0.002 0.000 0.205 78 L C 2.380 179.261 176.870 0.018 0.000 1.073 78 L CA 1.278 56.141 54.840 0.038 0.000 0.745 78 L CB -0.546 41.522 42.059 0.015 0.000 0.900 78 L HN -0.021 nan 8.230 nan 0.000 0.435 79 K N -0.130 120.287 120.400 0.029 0.000 2.147 79 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 79 K C 1.855 178.455 176.600 -0.000 0.000 1.049 79 K CA 1.659 57.955 56.287 0.016 0.000 0.936 79 K CB -0.144 32.372 32.500 0.027 0.000 0.722 79 K HN 0.335 nan 8.250 nan 0.000 0.446 80 S N 0.602 116.297 115.700 -0.009 0.000 2.634 80 S HA 0.069 4.538 4.470 -0.002 0.000 0.221 80 S C 0.099 174.655 174.600 -0.074 0.000 0.952 80 S CA -0.381 57.793 58.200 -0.043 0.000 0.930 80 S CB -0.176 62.989 63.200 -0.059 0.000 0.780 80 S HN 0.205 nan 8.310 nan 0.000 0.498 81 N N 1.329 119.994 118.700 -0.058 0.000 2.741 81 N HA -0.157 4.582 4.740 -0.002 0.000 0.251 81 N C 0.428 175.876 175.510 -0.104 0.000 1.112 81 N CA 1.152 54.164 53.050 -0.064 0.000 0.750 81 N CB -1.347 37.108 38.487 -0.054 0.000 1.119 81 N HN 0.605 nan 8.380 nan 0.000 0.561 82 K N 0.035 120.335 120.400 -0.167 0.000 2.296 82 K HA 0.037 4.356 4.320 -0.002 0.000 0.200 82 K C 1.118 177.631 176.600 -0.145 0.000 1.048 82 K CA 1.247 57.375 56.287 -0.266 0.000 0.966 82 K CB 0.385 32.482 32.500 -0.672 0.000 0.754 82 K HN 0.332 nan 8.250 nan 0.000 0.466 83 V N -2.924 116.957 119.914 -0.054 0.000 3.159 83 V HA 0.286 4.405 4.120 -0.002 0.000 0.308 83 V C -0.345 175.746 176.094 -0.005 0.000 1.190 83 V CA -0.942 61.358 62.300 0.000 0.000 1.037 83 V CB 2.114 33.981 31.823 0.074 0.000 1.060 83 V HN -0.167 nan 8.190 nan 0.000 0.437 84 D N 0.727 121.124 120.400 -0.005 0.000 2.262 84 D HA 0.336 4.975 4.640 -0.002 0.000 0.212 84 D C 0.383 176.685 176.300 0.004 0.000 0.964 84 D CA 1.455 55.450 54.000 -0.008 0.000 0.875 84 D CB 0.826 41.617 40.800 -0.015 0.000 0.996 84 D HN 0.580 nan 8.370 nan 0.000 0.497 85 I N 1.226 121.806 120.570 0.015 0.000 2.656 85 I HA 0.205 4.374 4.170 -0.002 0.000 0.292 85 I C -0.808 175.328 176.117 0.031 0.000 1.144 85 I CA -0.789 60.530 61.300 0.031 0.000 1.038 85 I CB 3.138 41.166 38.000 0.046 0.000 1.244 85 I HN -0.297 nan 8.210 nan 0.000 0.420 86 I N 6.566 127.149 120.570 0.021 0.000 2.304 86 I HA 0.269 4.439 4.170 -0.002 0.000 0.291 86 I C 0.197 176.361 176.117 0.078 0.000 1.018 86 I CA -0.028 61.254 61.300 -0.031 0.000 1.260 86 I CB 1.221 39.104 38.000 -0.196 0.000 1.390 86 I HN 0.537 nan 8.210 nan 0.000 0.475 87 L N 6.293 127.565 121.223 0.081 0.000 3.218 87 L HA 0.331 4.670 4.340 -0.002 0.000 0.279 87 L C 0.830 177.788 176.870 0.147 0.000 1.287 87 L CA -0.120 54.836 54.840 0.192 0.000 1.024 87 L CB 0.717 42.891 42.059 0.192 0.000 1.409 87 L HN 0.616 nan 8.230 nan 0.000 0.580 88 A N 0.225 123.000 122.820 -0.076 0.000 2.990 88 A HA 0.128 4.447 4.320 -0.002 0.000 0.282 88 A C 0.656 178.269 177.584 0.048 0.000 1.688 88 A CA -0.236 51.572 52.037 -0.381 0.000 1.391 88 A CB -0.716 17.643 19.000 -1.069 0.000 1.112 88 A HN 0.524 nan 8.150 nan 0.000 0.588 89 N N 0.467 119.420 118.700 0.422 0.000 2.903 89 N HA -0.210 4.529 4.740 -0.002 0.000 0.296 89 N C -0.932 174.847 175.510 0.448 0.000 1.037 89 N CA 0.796 54.116 53.050 0.449 0.000 0.841 89 N CB -0.835 37.892 38.487 0.399 0.000 0.958 89 N HN 0.466 nan 8.380 nan 0.000 0.605 90 F N 1.489 121.563 119.950 0.207 0.000 2.388 90 F HA 0.368 4.894 4.527 -0.002 0.000 0.358 90 F C 0.339 176.243 175.800 0.172 0.000 1.122 90 F CA -0.990 57.142 58.000 0.219 0.000 1.056 90 F CB 0.643 39.799 39.000 0.261 0.000 1.155 90 F HN -0.004 nan 8.300 nan 0.000 0.461 91 T N 5.655 120.247 114.554 0.063 0.000 2.869 91 T HA 0.102 4.451 4.350 -0.002 0.000 0.295 91 T C -0.119 174.268 174.700 -0.523 0.000 0.987 91 T CA -0.316 61.671 62.100 -0.189 0.000 1.109 91 T CB 0.723 69.526 68.868 -0.108 0.000 0.932 91 T HN 0.588 nan 8.240 nan 0.000 0.518 92 Q N 2.581 121.939 119.800 -0.736 0.000 2.293 92 Q HA 0.326 4.665 4.340 -0.002 0.000 0.263 92 Q C -0.051 175.568 176.000 -0.635 0.000 1.002 92 Q CA -0.333 54.709 55.803 -1.269 0.000 0.910 92 Q CB 0.389 28.414 28.738 -1.187 0.000 1.185 92 Q HN 0.830 nan 8.270 nan 0.000 0.401 93 T N 0.947 115.213 114.554 -0.481 0.000 2.907 93 T HA 0.455 4.804 4.350 -0.002 0.000 0.292 93 T C -2.253 172.381 174.700 -0.110 0.000 1.043 93 T CA -2.022 59.952 62.100 -0.209 0.000 1.003 93 T CB 1.604 70.411 68.868 -0.103 0.000 1.084 93 T HN 0.317 nan 8.240 nan 0.000 0.483 94 P HA -0.167 nan 4.420 nan 0.000 0.216 94 P C 1.819 179.132 177.300 0.022 0.000 1.153 94 P CA 1.199 64.288 63.100 -0.018 0.000 0.858 94 P CB 0.093 31.780 31.700 -0.022 0.000 0.789 95 Q N -0.055 119.758 119.800 0.022 0.000 2.046 95 Q HA -0.122 4.218 4.340 -0.002 0.000 0.200 95 Q C 2.130 178.177 176.000 0.079 0.000 0.975 95 Q CA 1.478 57.307 55.803 0.043 0.000 0.836 95 Q CB -1.101 27.659 28.738 0.035 0.000 0.896 95 Q HN 0.300 nan 8.270 nan 0.000 0.428 96 R N 1.105 121.671 120.500 0.109 0.000 2.081 96 R HA -0.017 4.322 4.340 -0.002 0.000 0.235 96 R C 2.422 178.847 176.300 0.209 0.000 1.131 96 R CA 1.354 57.561 56.100 0.179 0.000 0.960 96 R CB -0.577 29.855 30.300 0.219 0.000 0.856 96 R HN 0.397 nan 8.270 nan 0.000 0.436 97 A N 1.137 124.118 122.820 0.267 0.000 2.125 97 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 97 A C 1.660 179.317 177.584 0.121 0.000 1.156 97 A CA 1.281 53.468 52.037 0.250 0.000 0.671 97 A CB -0.276 18.856 19.000 0.221 0.000 0.794 97 A HN 0.350 nan 8.150 nan 0.000 0.459 98 E N -0.837 119.416 120.200 0.089 0.000 2.347 98 E HA -0.125 4.224 4.350 -0.002 0.000 0.196 98 E C 1.740 178.371 176.600 0.052 0.000 1.008 98 E CA 0.850 57.285 56.400 0.059 0.000 0.852 98 E CB 0.065 29.792 29.700 0.046 0.000 0.783 98 E HN 0.561 nan 8.360 nan 0.000 0.505 99 Q N -0.562 119.274 119.800 0.060 0.000 2.423 99 Q HA 0.100 4.439 4.340 -0.002 0.000 0.231 99 Q C 0.876 176.892 176.000 0.027 0.000 0.894 99 Q CA 0.476 56.308 55.803 0.049 0.000 0.938 99 Q CB 1.176 29.955 28.738 0.068 0.000 1.079 99 Q HN 0.190 nan 8.270 nan 0.000 0.552 100 V N -2.082 117.832 119.914 -0.000 0.000 3.141 100 V HA 0.610 4.729 4.120 -0.002 0.000 0.312 100 V C -1.161 174.876 176.094 -0.095 0.000 1.157 100 V CA -1.183 61.076 62.300 -0.069 0.000 1.041 100 V CB 2.442 34.185 31.823 -0.133 0.000 1.071 100 V HN -0.180 nan 8.190 nan 0.000 0.441 101 D N 1.762 122.104 120.400 -0.096 0.000 2.373 101 D HA 0.490 5.129 4.640 -0.002 0.000 0.227 101 D C -0.771 175.476 176.300 -0.088 0.000 1.091 101 D CA 0.260 54.237 54.000 -0.038 0.000 0.840 101 D CB 1.158 41.965 40.800 0.012 0.000 1.060 101 D HN 0.488 nan 8.370 nan 0.000 0.502 102 F N 1.398 121.379 119.950 0.053 0.000 2.412 102 F HA 0.159 4.685 4.527 -0.002 0.000 0.348 102 F C 1.104 176.940 175.800 0.060 0.000 1.102 102 F CA -0.409 57.623 58.000 0.054 0.000 1.196 102 F CB 0.650 39.648 39.000 -0.003 0.000 1.144 102 F HN 0.198 nan 8.300 nan 0.000 0.541 103 C N 0.742 120.209 119.300 0.279 0.000 2.365 103 C HA 0.416 4.875 4.460 -0.002 0.000 0.374 103 C C 0.133 175.241 174.990 0.197 0.000 1.318 103 C CA -1.037 58.100 59.018 0.198 0.000 2.239 103 C CB 0.963 28.806 27.740 0.172 0.000 2.144 103 C HN 0.796 nan 8.230 nan 0.000 0.581 104 S N 3.147 118.932 115.700 0.142 0.000 2.552 104 S HA 0.135 4.604 4.470 -0.002 0.000 0.289 104 S C -2.106 172.573 174.600 0.131 0.000 1.304 104 S CA -0.189 58.076 58.200 0.108 0.000 1.063 104 S CB -0.333 62.917 63.200 0.084 0.000 0.848 104 S HN 0.622 nan 8.310 nan 0.000 0.499 105 P HA 0.101 nan 4.420 nan 0.000 0.272 105 P C -0.386 176.920 177.300 0.011 0.000 1.223 105 P CA -0.200 62.914 63.100 0.023 0.000 0.784 105 P CB 0.250 31.910 31.700 -0.066 0.000 0.923 106 Y N 0.141 120.365 120.300 -0.128 0.000 2.563 106 Y HA 0.485 5.034 4.550 -0.002 0.000 0.250 106 Y C 0.383 176.231 175.900 -0.087 0.000 1.126 106 Y CA -0.692 57.196 58.100 -0.353 0.000 1.231 106 Y CB 0.240 38.388 38.460 -0.521 0.000 1.288 106 Y HN 0.282 nan 8.280 nan 0.000 0.537 107 M N -0.319 119.124 119.600 -0.263 0.000 2.732 107 M HA 0.562 5.041 4.480 -0.002 0.000 0.272 107 M C -2.090 174.119 176.300 -0.151 0.000 1.203 107 M CA -0.993 54.240 55.300 -0.111 0.000 0.841 107 M CB 2.342 34.943 32.600 0.000 0.000 1.685 107 M HN -0.101 nan 8.290 nan 0.000 0.492 108 K N 0.858 121.197 120.400 -0.102 0.000 2.098 108 K HA 0.865 5.184 4.320 -0.002 0.000 0.258 108 K C -1.294 175.238 176.600 -0.113 0.000 0.973 108 K CA -1.066 55.159 56.287 -0.103 0.000 0.898 108 K CB 2.574 35.030 32.500 -0.073 0.000 1.057 108 K HN 0.510 nan 8.250 nan 0.000 0.447 109 V N 0.070 119.912 119.914 -0.120 0.000 3.098 109 V HA 0.730 4.849 4.120 -0.002 0.000 0.294 109 V C -1.794 174.227 176.094 -0.120 0.000 1.351 109 V CA -0.396 61.825 62.300 -0.132 0.000 0.999 109 V CB 2.036 33.763 31.823 -0.160 0.000 1.104 109 V HN 1.025 nan 8.190 nan 0.000 0.438 110 A N 4.699 127.442 122.820 -0.128 0.000 2.525 110 A HA 0.950 5.269 4.320 -0.002 0.000 0.291 110 A C -1.578 175.920 177.584 -0.142 0.000 1.268 110 A CA -0.811 51.149 52.037 -0.129 0.000 0.712 110 A CB 1.413 20.348 19.000 -0.108 0.000 1.320 110 A HN 0.898 nan 8.150 nan 0.000 0.456 111 L N -0.246 120.881 121.223 -0.161 0.000 2.375 111 L HA 0.749 5.088 4.340 -0.002 0.000 0.268 111 L C 0.695 177.494 176.870 -0.117 0.000 1.058 111 L CA -0.349 54.405 54.840 -0.144 0.000 0.803 111 L CB 1.713 43.639 42.059 -0.222 0.000 1.212 111 L HN 0.957 nan 8.230 nan 0.000 0.451 112 G N 0.121 108.881 108.800 -0.068 0.000 2.727 112 G HA2 0.642 4.601 3.960 -0.002 0.000 0.289 112 G HA3 0.642 4.601 3.960 -0.002 0.000 0.289 112 G C -1.884 173.031 174.900 0.025 0.000 1.418 112 G CA -0.397 44.689 45.100 -0.023 0.000 0.818 112 G HN 0.282 nan 8.290 nan 0.000 0.486 113 V N 0.343 120.287 119.914 0.050 0.000 2.525 113 V HA 0.707 4.826 4.120 -0.002 0.000 0.299 113 V C 0.310 176.449 176.094 0.076 0.000 1.034 113 V CA -0.697 61.623 62.300 0.034 0.000 0.863 113 V CB 1.043 32.886 31.823 0.033 0.000 0.999 113 V HN 1.245 nan 8.190 nan 0.000 0.423 114 A N 4.741 127.601 122.820 0.066 0.000 2.310 114 A HA 0.948 5.267 4.320 -0.002 0.000 0.299 114 A C -0.271 177.407 177.584 0.157 0.000 1.147 114 A CA -0.433 51.698 52.037 0.156 0.000 0.818 114 A CB 1.356 20.465 19.000 0.181 0.000 1.096 114 A HN 1.583 nan 8.150 nan 0.000 0.495 115 V N -0.917 119.158 119.914 0.267 0.000 3.114 115 V HA 0.721 4.840 4.120 -0.002 0.000 0.308 115 V C -3.138 173.189 176.094 0.389 0.000 1.168 115 V CA -2.779 59.675 62.300 0.257 0.000 1.015 115 V CB 1.548 33.457 31.823 0.143 0.000 1.050 115 V HN 0.641 nan 8.190 nan 0.000 0.433 116 P HA 0.123 nan 4.420 nan 0.000 0.267 116 P C 0.632 177.906 177.300 -0.044 0.000 1.201 116 P CA -0.043 63.046 63.100 -0.018 0.000 0.775 116 P CB 0.413 32.084 31.700 -0.048 0.000 0.854 117 K N 2.089 122.390 120.400 -0.165 0.000 2.209 117 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 117 K C 0.695 177.270 176.600 -0.041 0.000 1.048 117 K CA 1.783 58.028 56.287 -0.070 0.000 0.940 117 K CB -0.508 31.936 32.500 -0.094 0.000 0.729 117 K HN 0.400 nan 8.250 nan 0.000 0.451 118 D N 0.869 121.236 120.400 -0.056 0.000 2.319 118 D HA -0.019 4.620 4.640 -0.002 0.000 0.230 118 D C -0.130 176.165 176.300 -0.008 0.000 1.094 118 D CA -0.149 53.833 54.000 -0.030 0.000 0.856 118 D CB 0.246 41.024 40.800 -0.037 0.000 0.915 118 D HN 0.095 nan 8.370 nan 0.000 0.517 119 S N -0.072 115.633 115.700 0.007 0.000 2.525 119 S HA 0.219 4.688 4.470 -0.002 0.000 0.278 119 S C 0.525 175.141 174.600 0.027 0.000 1.234 119 S CA -0.631 57.583 58.200 0.023 0.000 1.058 119 S CB 0.806 64.033 63.200 0.045 0.000 0.983 119 S HN 0.002 nan 8.310 nan 0.000 0.495 120 N N 3.428 122.142 118.700 0.023 0.000 2.251 120 N HA 0.266 5.005 4.740 -0.002 0.000 0.217 120 N C -0.419 175.108 175.510 0.028 0.000 1.124 120 N CA -0.038 53.027 53.050 0.024 0.000 0.843 120 N CB -0.101 38.396 38.487 0.018 0.000 1.024 120 N HN 0.627 nan 8.380 nan 0.000 0.501 121 I N 1.130 121.719 120.570 0.032 0.000 2.581 121 I HA -0.051 4.119 4.170 -0.002 0.000 0.285 121 I C 1.097 177.238 176.117 0.040 0.000 1.129 121 I CA 0.584 61.903 61.300 0.031 0.000 1.397 121 I CB 0.558 38.575 38.000 0.029 0.000 1.399 121 I HN 0.078 nan 8.210 nan 0.000 0.537 122 T N 0.123 114.699 114.554 0.037 0.000 3.144 122 T HA 0.265 4.614 4.350 -0.002 0.000 0.290 122 T C 0.154 174.879 174.700 0.041 0.000 0.966 122 T CA -0.091 62.035 62.100 0.043 0.000 0.907 122 T CB 0.086 68.978 68.868 0.038 0.000 1.152 122 T HN 0.593 nan 8.240 nan 0.000 0.532 123 S N -0.725 114.996 115.700 0.035 0.000 2.588 123 S HA 0.536 5.005 4.470 -0.002 0.000 0.269 123 S C 0.567 175.178 174.600 0.017 0.000 1.157 123 S CA -0.375 57.843 58.200 0.031 0.000 0.824 123 S CB 1.278 64.495 63.200 0.029 0.000 1.126 123 S HN -0.091 nan 8.310 nan 0.000 0.464 124 V N 1.334 121.245 119.914 -0.005 0.000 2.594 124 V HA -0.097 4.022 4.120 -0.002 0.000 0.253 124 V C 2.403 178.447 176.094 -0.084 0.000 1.069 124 V CA 2.286 64.536 62.300 -0.084 0.000 1.082 124 V CB -1.209 30.414 31.823 -0.333 0.000 0.680 124 V HN 0.892 nan 8.190 nan 0.000 0.469 125 E N 0.315 120.499 120.200 -0.027 0.000 2.160 125 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 125 E C 1.838 178.442 176.600 0.006 0.000 0.991 125 E CA 1.243 57.646 56.400 0.006 0.000 0.810 125 E CB -0.382 29.334 29.700 0.027 0.000 0.742 125 E HN 0.580 nan 8.360 nan 0.000 0.466 126 D N -0.439 119.964 120.400 0.006 0.000 2.348 126 D HA -0.054 4.585 4.640 -0.002 0.000 0.216 126 D C 1.424 177.724 176.300 0.001 0.000 0.970 126 D CA 0.447 54.452 54.000 0.009 0.000 0.889 126 D CB 0.081 40.889 40.800 0.014 0.000 0.912 126 D HN 0.229 nan 8.370 nan 0.000 0.524 127 L N 0.278 121.495 121.223 -0.009 0.000 2.558 127 L HA 0.019 4.358 4.340 -0.002 0.000 0.225 127 L C 2.253 179.118 176.870 -0.008 0.000 1.128 127 L CA 0.139 54.966 54.840 -0.021 0.000 0.868 127 L CB -0.026 42.010 42.059 -0.039 0.000 1.006 127 L HN -0.093 nan 8.230 nan 0.000 0.454 128 K N 0.747 121.151 120.400 0.006 0.000 2.052 128 K HA -0.231 4.088 4.320 -0.002 0.000 0.215 128 K C 0.670 177.282 176.600 0.021 0.000 1.053 128 K CA 2.003 58.305 56.287 0.026 0.000 0.934 128 K CB 0.086 32.606 32.500 0.033 0.000 0.717 128 K HN 0.208 nan 8.250 nan 0.000 0.450 129 D N 0.371 120.779 120.400 0.013 0.000 2.525 129 D HA 0.075 4.714 4.640 -0.002 0.000 0.229 129 D C -0.362 175.939 176.300 0.003 0.000 1.202 129 D CA 0.138 54.144 54.000 0.010 0.000 0.828 129 D CB 0.562 41.368 40.800 0.011 0.000 1.008 129 D HN 0.117 nan 8.370 nan 0.000 0.493 130 K N -0.024 120.373 120.400 -0.005 0.000 2.280 130 K HA 0.474 4.793 4.320 -0.002 0.000 0.234 130 K C 0.078 176.662 176.600 -0.026 0.000 1.028 130 K CA -0.575 55.703 56.287 -0.014 0.000 0.882 130 K CB 1.122 33.609 32.500 -0.021 0.000 1.194 130 K HN -0.249 nan 8.250 nan 0.000 0.458 131 T N 1.909 116.444 114.554 -0.030 0.000 2.770 131 T HA 0.295 4.645 4.350 -0.002 0.000 0.297 131 T C -0.477 174.180 174.700 -0.073 0.000 0.997 131 T CA -0.534 61.541 62.100 -0.041 0.000 0.949 131 T CB 0.233 69.089 68.868 -0.020 0.000 0.941 131 T HN 0.222 nan 8.240 nan 0.000 0.457 132 L N 5.435 126.585 121.223 -0.121 0.000 2.289 132 L HA 0.568 4.907 4.340 -0.002 0.000 0.285 132 L C -0.843 175.924 176.870 -0.171 0.000 1.049 132 L CA -0.447 54.273 54.840 -0.201 0.000 0.804 132 L CB 0.500 42.339 42.059 -0.366 0.000 1.195 132 L HN 0.549 nan 8.230 nan 0.000 0.428 133 L N 6.269 127.390 121.223 -0.171 0.000 2.325 133 L HA 0.564 4.904 4.340 -0.002 0.000 0.279 133 L C -0.719 176.043 176.870 -0.178 0.000 1.054 133 L CA -0.600 54.176 54.840 -0.106 0.000 0.804 133 L CB 1.318 43.295 42.059 -0.137 0.000 1.200 133 L HN 0.573 nan 8.230 nan 0.000 0.436 134 L N 2.197 123.369 121.223 -0.085 0.000 2.472 134 L HA 0.365 4.704 4.340 -0.002 0.000 0.260 134 L C -0.723 176.105 176.870 -0.070 0.000 0.963 134 L CA -0.692 54.063 54.840 -0.141 0.000 0.829 134 L CB 2.470 44.457 42.059 -0.120 0.000 1.348 134 L HN 0.473 nan 8.230 nan 0.000 0.408 135 N N 2.250 120.845 118.700 -0.176 0.000 2.422 135 N HA 0.125 4.864 4.740 -0.002 0.000 0.264 135 N C -0.515 174.944 175.510 -0.084 0.000 1.063 135 N CA -0.157 52.828 53.050 -0.107 0.000 0.959 135 N CB 0.962 39.348 38.487 -0.168 0.000 1.087 135 N HN 0.442 nan 8.380 nan 0.000 0.483 136 K N 2.504 122.890 120.400 -0.023 0.000 2.489 136 K HA 0.177 4.496 4.320 -0.002 0.000 0.278 136 K C 0.791 177.397 176.600 0.010 0.000 1.000 136 K CA 1.074 57.352 56.287 -0.016 0.000 1.012 136 K CB 0.080 32.575 32.500 -0.009 0.000 0.903 136 K HN 0.841 nan 8.250 nan 0.000 0.485 137 G N 2.128 110.940 108.800 0.020 0.000 2.179 137 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 137 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 137 G C 0.211 175.160 174.900 0.082 0.000 0.977 137 G CA 0.614 45.748 45.100 0.056 0.000 0.641 137 G HN 0.774 nan 8.290 nan 0.000 0.533 138 T N -1.872 112.698 114.554 0.027 0.000 2.816 138 T HA 0.535 4.884 4.350 -0.002 0.000 0.282 138 T C 1.910 176.634 174.700 0.040 0.000 0.993 138 T CA 0.917 63.026 62.100 0.015 0.000 0.994 138 T CB 1.162 69.913 68.868 -0.194 0.000 1.025 138 T HN 0.868 nan 8.240 nan 0.000 0.529 139 T N -1.056 113.530 114.554 0.054 0.000 2.833 139 T HA -0.086 4.264 4.350 -0.002 0.000 0.269 139 T C 2.270 177.025 174.700 0.092 0.000 1.054 139 T CA 0.884 63.021 62.100 0.062 0.000 1.135 139 T CB -0.900 67.987 68.868 0.033 0.000 0.869 139 T HN 0.804 nan 8.240 nan 0.000 0.466 140 A N 1.994 124.847 122.820 0.054 0.000 1.969 140 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 140 A C 2.216 179.952 177.584 0.254 0.000 1.169 140 A CA 1.734 53.867 52.037 0.158 0.000 0.635 140 A CB -0.880 18.145 19.000 0.041 0.000 0.810 140 A HN 0.546 nan 8.150 nan 0.000 0.445 141 D N 0.336 120.797 120.400 0.101 0.000 2.084 141 D HA -0.079 4.560 4.640 -0.002 0.000 0.194 141 D C 2.091 178.476 176.300 0.142 0.000 0.990 141 D CA 1.861 55.920 54.000 0.098 0.000 0.826 141 D CB -0.385 40.427 40.800 0.020 0.000 0.971 141 D HN 0.290 nan 8.370 nan 0.000 0.453 142 A N -0.528 122.362 122.820 0.118 0.000 1.883 142 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 142 A C 2.388 180.034 177.584 0.104 0.000 1.186 142 A CA 1.765 53.859 52.037 0.094 0.000 0.624 142 A CB -1.445 17.603 19.000 0.079 0.000 0.822 142 A HN 0.491 nan 8.150 nan 0.000 0.444 143 Y N -0.711 119.602 120.300 0.022 0.000 2.081 143 Y HA -0.263 4.286 4.550 -0.002 0.000 0.280 143 Y C 2.026 177.872 175.900 -0.089 0.000 1.163 143 Y CA 2.289 60.352 58.100 -0.062 0.000 1.135 143 Y CB -0.547 37.848 38.460 -0.108 0.000 0.970 143 Y HN 0.282 nan 8.280 nan 0.000 0.498 144 F N -0.546 119.502 119.950 0.164 0.000 2.206 144 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 144 F C 2.469 178.290 175.800 0.036 0.000 1.090 144 F CA 1.831 59.908 58.000 0.129 0.000 1.323 144 F CB -0.934 38.156 39.000 0.150 0.000 1.028 144 F HN -0.072 nan 8.300 nan 0.000 0.492 145 T N -0.948 113.706 114.554 0.166 0.000 2.788 145 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 145 T C 1.798 176.492 174.700 -0.010 0.000 1.044 145 T CA 1.433 63.577 62.100 0.073 0.000 1.139 145 T CB -0.190 68.711 68.868 0.056 0.000 0.867 145 T HN 0.133 nan 8.240 nan 0.000 0.454 146 Q N 0.527 120.281 119.800 -0.077 0.000 2.134 146 Q HA 0.178 4.517 4.340 -0.002 0.000 0.195 146 Q C 2.275 178.121 176.000 -0.257 0.000 0.958 146 Q CA 0.830 56.547 55.803 -0.143 0.000 0.840 146 Q CB 0.025 28.678 28.738 -0.142 0.000 0.918 146 Q HN 0.363 nan 8.270 nan 0.000 0.467 147 N N -1.093 117.347 118.700 -0.434 0.000 2.376 147 N HA -0.031 4.708 4.740 -0.002 0.000 0.177 147 N C -0.331 174.646 175.510 -0.887 0.000 1.024 147 N CA 0.712 53.323 53.050 -0.732 0.000 0.893 147 N CB 0.455 38.290 38.487 -1.086 0.000 0.980 147 N HN 0.247 nan 8.380 nan 0.000 0.439 148 Y N 0.068 120.250 120.300 -0.198 0.000 2.501 148 Y HA 0.295 4.844 4.550 -0.001 0.000 0.331 148 Y C -1.781 174.129 175.900 0.017 0.000 0.950 148 Y CA -1.468 56.600 58.100 -0.053 0.000 1.120 148 Y CB 1.345 39.825 38.460 0.034 0.000 1.154 148 Y HN -0.028 nan 8.280 nan 0.000 0.630 149 P HA -0.117 nan 4.420 nan 0.000 0.225 149 P C -0.020 177.318 177.300 0.063 0.000 1.148 149 P CA 1.438 64.566 63.100 0.046 0.000 0.779 149 P CB 0.339 32.035 31.700 -0.007 0.000 0.780 150 N N -0.820 117.928 118.700 0.080 0.000 2.214 150 N HA 0.186 4.925 4.740 -0.002 0.000 0.214 150 N C 0.262 175.821 175.510 0.081 0.000 1.132 150 N CA -0.298 52.791 53.050 0.065 0.000 0.856 150 N CB 0.120 38.636 38.487 0.048 0.000 1.020 150 N HN 0.129 nan 8.380 nan 0.000 0.509 151 I N 1.816 122.461 120.570 0.124 0.000 2.379 151 I HA 0.001 4.170 4.170 -0.002 0.000 0.290 151 I C 0.614 176.756 176.117 0.043 0.000 1.063 151 I CA -0.367 60.988 61.300 0.092 0.000 1.351 151 I CB 0.592 38.674 38.000 0.137 0.000 1.410 151 I HN 0.049 nan 8.210 nan 0.000 0.505 152 K N 6.171 126.577 120.400 0.010 0.000 2.472 152 K HA 0.068 4.387 4.320 -0.002 0.000 0.280 152 K C -0.225 176.352 176.600 -0.039 0.000 1.028 152 K CA 0.104 56.384 56.287 -0.011 0.000 1.045 152 K CB 0.402 32.893 32.500 -0.014 0.000 0.902 152 K HN 0.732 nan 8.250 nan 0.000 0.478 153 T N 2.385 116.913 114.554 -0.044 0.000 2.841 153 T HA 0.458 4.807 4.350 -0.002 0.000 0.283 153 T C -0.224 174.421 174.700 -0.091 0.000 1.000 153 T CA -1.047 61.009 62.100 -0.074 0.000 0.977 153 T CB 0.951 69.781 68.868 -0.063 0.000 0.979 153 T HN 0.403 nan 8.240 nan 0.000 0.446 154 L N 2.576 123.735 121.223 -0.107 0.000 2.307 154 L HA 0.575 4.914 4.340 -0.002 0.000 0.284 154 L C 0.114 176.808 176.870 -0.294 0.000 1.023 154 L CA -0.925 53.793 54.840 -0.204 0.000 0.810 154 L CB 1.580 43.550 42.059 -0.148 0.000 1.231 154 L HN 0.602 nan 8.230 nan 0.000 0.423 155 K N 3.178 123.316 120.400 -0.437 0.000 2.270 155 K HA 0.603 4.922 4.320 -0.002 0.000 0.255 155 K C -1.619 174.670 176.600 -0.520 0.000 0.936 155 K CA -0.630 55.462 56.287 -0.325 0.000 0.809 155 K CB 1.996 34.393 32.500 -0.172 0.000 1.131 155 K HN 0.250 nan 8.250 nan 0.000 0.427 156 Y N 0.682 120.933 120.300 -0.082 0.000 2.446 156 Y HA 0.110 4.659 4.550 -0.001 0.000 0.345 156 Y C 0.731 176.606 175.900 -0.041 0.000 0.984 156 Y CA -0.810 57.253 58.100 -0.061 0.000 1.058 156 Y CB 1.620 40.032 38.460 -0.081 0.000 1.220 156 Y HN 0.627 nan 8.280 nan 0.000 0.455 157 D N 0.235 120.704 120.400 0.115 0.000 2.123 157 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 157 D C 0.199 176.556 176.300 0.095 0.000 0.992 157 D CA 1.674 55.721 54.000 0.078 0.000 0.833 157 D CB 0.277 41.118 40.800 0.068 0.000 0.954 157 D HN 0.461 nan 8.370 nan 0.000 0.455 158 Q N -0.021 119.845 119.800 0.109 0.000 2.348 158 Q HA 0.269 4.608 4.340 -0.002 0.000 0.271 158 Q C 0.717 176.763 176.000 0.076 0.000 1.067 158 Q CA -0.562 55.300 55.803 0.098 0.000 0.839 158 Q CB 1.393 30.184 28.738 0.088 0.000 1.354 158 Q HN -0.034 nan 8.270 nan 0.000 0.447 159 N N 0.459 119.208 118.700 0.080 0.000 2.120 159 N HA -0.118 4.621 4.740 -0.002 0.000 0.188 159 N C 1.343 176.932 175.510 0.133 0.000 1.024 159 N CA 1.668 54.787 53.050 0.115 0.000 0.852 159 N CB -0.009 38.545 38.487 0.111 0.000 1.003 159 N HN 0.540 nan 8.380 nan 0.000 0.424 160 T N 1.850 116.452 114.554 0.080 0.000 2.635 160 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 160 T C 1.717 176.415 174.700 -0.002 0.000 1.040 160 T CA 1.433 63.566 62.100 0.056 0.000 1.156 160 T CB -0.332 68.563 68.868 0.046 0.000 0.863 160 T HN 0.414 nan 8.240 nan 0.000 0.430 161 E N 0.407 120.583 120.200 -0.040 0.000 2.118 161 E HA -0.117 4.232 4.350 -0.002 0.000 0.195 161 E C 2.476 178.803 176.600 -0.455 0.000 0.992 161 E CA 1.515 57.821 56.400 -0.157 0.000 0.804 161 E CB -0.268 29.413 29.700 -0.033 0.000 0.741 161 E HN 0.463 nan 8.360 nan 0.000 0.458 162 T N 0.544 114.861 114.554 -0.395 0.000 2.701 162 T HA -0.106 4.243 4.350 -0.002 0.000 0.263 162 T C 1.514 175.810 174.700 -0.673 0.000 1.040 162 T CA 1.039 62.763 62.100 -0.627 0.000 1.147 162 T CB -0.377 68.222 68.868 -0.449 0.000 0.865 162 T HN 0.100 nan 8.240 nan 0.000 0.426 163 F N 1.550 121.205 119.950 -0.492 0.000 2.365 163 F HA 0.169 4.695 4.527 -0.002 0.000 0.300 163 F C 2.560 178.123 175.800 -0.396 0.000 1.090 163 F CA 0.427 58.041 58.000 -0.642 0.000 1.408 163 F CB -0.529 37.958 39.000 -0.856 0.000 1.060 163 F HN 0.135 nan 8.300 nan 0.000 0.534 164 A N 0.080 122.814 122.820 -0.144 0.000 1.929 164 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 164 A C 2.418 179.909 177.584 -0.155 0.000 1.176 164 A CA 1.399 53.379 52.037 -0.095 0.000 0.628 164 A CB -1.092 17.860 19.000 -0.080 0.000 0.816 164 A HN 0.278 nan 8.150 nan 0.000 0.444 165 A N -0.166 122.455 122.820 -0.332 0.000 1.902 165 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 165 A C 2.160 179.643 177.584 -0.168 0.000 1.181 165 A CA 1.379 53.237 52.037 -0.298 0.000 0.623 165 A CB -0.617 18.030 19.000 -0.589 0.000 0.818 165 A HN 0.484 nan 8.150 nan 0.000 0.443 166 L N -0.752 120.327 121.223 -0.240 0.000 1.956 166 L HA -0.284 4.055 4.340 -0.002 0.000 0.216 166 L C 2.838 179.738 176.870 0.049 0.000 1.073 166 L CA 2.482 57.226 54.840 -0.162 0.000 0.762 166 L CB -0.456 41.348 42.059 -0.425 0.000 0.889 166 L HN 0.479 nan 8.230 nan 0.000 0.433 167 M N -0.774 118.862 119.600 0.059 0.000 2.149 167 M HA -0.225 4.254 4.480 -0.002 0.000 0.261 167 M C 1.086 177.501 176.300 0.191 0.000 1.064 167 M CA 1.541 57.001 55.300 0.266 0.000 1.102 167 M CB -0.622 32.114 32.600 0.227 0.000 1.369 167 M HN 0.216 nan 8.290 nan 0.000 0.408 168 D N 0.759 121.213 120.400 0.090 0.000 2.338 168 D HA 0.030 4.669 4.640 -0.002 0.000 0.239 168 D C 0.111 176.451 176.300 0.067 0.000 1.095 168 D CA 0.333 54.374 54.000 0.068 0.000 0.888 168 D CB -0.247 40.572 40.800 0.031 0.000 0.899 168 D HN 0.290 nan 8.370 nan 0.000 0.525 169 K N -0.616 119.841 120.400 0.095 0.000 3.071 169 K HA -0.258 4.061 4.320 -0.002 0.000 0.265 169 K C 0.866 177.498 176.600 0.054 0.000 1.060 169 K CA 0.266 56.605 56.287 0.087 0.000 0.767 169 K CB -1.032 31.515 32.500 0.078 0.000 1.241 169 K HN 0.146 nan 8.250 nan 0.000 0.486 170 R N -0.153 120.370 120.500 0.039 0.000 2.276 170 R HA 0.073 4.412 4.340 -0.002 0.000 0.196 170 R C 1.210 177.534 176.300 0.039 0.000 0.961 170 R CA 0.889 57.015 56.100 0.043 0.000 1.024 170 R CB 0.647 30.983 30.300 0.060 0.000 0.940 170 R HN 0.369 nan 8.270 nan 0.000 0.480 171 G N -1.334 107.481 108.800 0.024 0.000 2.733 171 G HA2 0.159 4.118 3.960 -0.002 0.000 0.288 171 G HA3 0.159 4.118 3.960 -0.002 0.000 0.288 171 G C -0.779 174.131 174.900 0.017 0.000 1.373 171 G CA -0.545 44.559 45.100 0.008 0.000 0.895 171 G HN -0.090 nan 8.290 nan 0.000 0.479 172 D N -0.365 120.036 120.400 0.002 0.000 2.354 172 D HA 0.380 5.019 4.640 -0.002 0.000 0.209 172 D C 0.970 177.284 176.300 0.023 0.000 1.015 172 D CA 1.137 55.149 54.000 0.019 0.000 0.867 172 D CB 1.136 41.938 40.800 0.004 0.000 0.933 172 D HN 0.617 nan 8.370 nan 0.000 0.520 173 A N 0.279 123.084 122.820 -0.024 0.000 2.586 173 A HA 0.630 4.949 4.320 -0.002 0.000 0.291 173 A C -2.105 175.392 177.584 -0.145 0.000 1.062 173 A CA -0.636 51.370 52.037 -0.052 0.000 0.666 173 A CB 1.193 20.152 19.000 -0.068 0.000 1.281 173 A HN 0.075 nan 8.150 nan 0.000 0.421 174 L N 0.655 121.769 121.223 -0.181 0.000 2.470 174 L HA 0.733 5.072 4.340 -0.002 0.000 0.268 174 L C -0.549 176.178 176.870 -0.239 0.000 0.964 174 L CA -0.157 54.507 54.840 -0.293 0.000 0.839 174 L CB 2.016 43.792 42.059 -0.472 0.000 1.276 174 L HN 0.816 nan 8.230 nan 0.000 0.403 175 S N 3.129 118.675 115.700 -0.256 0.000 2.472 175 S HA 0.724 5.193 4.470 -0.002 0.000 0.303 175 S C -0.976 173.566 174.600 -0.097 0.000 1.099 175 S CA -0.110 58.005 58.200 -0.142 0.000 1.077 175 S CB 0.790 63.894 63.200 -0.160 0.000 1.031 175 S HN 0.889 nan 8.310 nan 0.000 0.487 176 H N 1.126 120.132 119.070 -0.108 0.000 2.888 176 H HA 0.251 4.807 4.556 -0.002 0.000 0.267 176 H C -1.384 173.894 175.328 -0.083 0.000 1.482 176 H CA -0.902 55.088 56.048 -0.096 0.000 1.165 176 H CB 0.754 30.442 29.762 -0.125 0.000 1.866 176 H HN 0.517 nan 8.280 nan 0.000 0.599 177 D N 0.783 121.336 120.400 0.255 0.000 2.414 177 D HA -0.044 4.595 4.640 -0.002 0.000 0.242 177 D C 0.859 177.088 176.300 -0.118 0.000 1.129 177 D CA 0.087 54.089 54.000 0.004 0.000 0.885 177 D CB 0.803 41.565 40.800 -0.063 0.000 1.198 177 D HN 0.529 nan 8.370 nan 0.000 0.437 178 N N 0.636 119.187 118.700 -0.247 0.000 2.142 178 N HA -0.209 4.530 4.740 -0.002 0.000 0.186 178 N C 1.433 176.420 175.510 -0.872 0.000 1.023 178 N CA 1.996 54.713 53.050 -0.556 0.000 0.852 178 N CB -1.166 36.968 38.487 -0.589 0.000 0.998 178 N HN 0.475 nan 8.380 nan 0.000 0.424 179 T N 0.115 114.391 114.554 -0.464 0.000 2.620 179 T HA -0.243 4.106 4.350 -0.002 0.000 0.267 179 T C 1.928 176.822 174.700 0.322 0.000 1.044 179 T CA 1.615 63.713 62.100 -0.002 0.000 1.161 179 T CB -0.924 68.043 68.868 0.165 0.000 0.862 179 T HN 0.188 nan 8.240 nan 0.000 0.438 180 L N 0.936 122.284 121.223 0.208 0.000 2.042 180 L HA 0.125 4.464 4.340 -0.002 0.000 0.210 180 L C 2.513 179.478 176.870 0.158 0.000 1.076 180 L CA 1.518 56.498 54.840 0.234 0.000 0.749 180 L CB -0.706 41.324 42.059 -0.048 0.000 0.893 180 L HN 0.356 nan 8.230 nan 0.000 0.432 181 L N -1.903 119.373 121.223 0.089 0.000 2.093 181 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 181 L C 2.448 179.548 176.870 0.384 0.000 1.085 181 L CA 0.657 55.623 54.840 0.211 0.000 0.755 181 L CB -0.658 41.472 42.059 0.119 0.000 0.904 181 L HN 0.201 nan 8.230 nan 0.000 0.435 182 F N 0.692 120.813 119.950 0.284 0.000 2.069 182 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 182 F C 2.727 178.704 175.800 0.295 0.000 1.113 182 F CA 0.924 59.103 58.000 0.300 0.000 1.214 182 F CB -1.474 37.733 39.000 0.345 0.000 0.978 182 F HN 0.028 nan 8.300 nan 0.000 0.474 183 A N -0.874 122.234 122.820 0.480 0.000 1.883 183 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 183 A C 2.210 179.870 177.584 0.127 0.000 1.186 183 A CA 1.753 53.870 52.037 0.134 0.000 0.624 183 A CB -1.678 17.248 19.000 -0.124 0.000 0.822 183 A HN 0.568 nan 8.150 nan 0.000 0.444 184 W N 0.752 122.045 121.300 -0.012 0.000 2.409 184 W HA -0.146 4.514 4.660 -0.001 0.000 0.299 184 W C 2.285 178.889 176.519 0.141 0.000 1.203 184 W CA 2.604 59.921 57.345 -0.047 0.000 1.298 184 W CB -0.168 29.113 29.460 -0.298 0.000 1.127 184 W HN 0.279 nan 8.180 nan 0.000 0.528 185 V N -0.317 119.812 119.914 0.358 0.000 2.515 185 V HA -0.207 3.912 4.120 -0.002 0.000 0.250 185 V C 2.212 178.365 176.094 0.099 0.000 1.058 185 V CA 2.243 64.693 62.300 0.251 0.000 1.064 185 V CB -1.023 31.023 31.823 0.372 0.000 0.675 185 V HN 0.255 nan 8.190 nan 0.000 0.461 186 K N 0.211 120.668 120.400 0.095 0.000 2.103 186 K HA -0.244 4.075 4.320 -0.002 0.000 0.207 186 K C 1.593 178.135 176.600 -0.096 0.000 1.048 186 K CA 2.196 58.492 56.287 0.014 0.000 0.930 186 K CB -0.228 32.293 32.500 0.035 0.000 0.716 186 K HN 0.544 nan 8.250 nan 0.000 0.444 187 D N -0.835 119.455 120.400 -0.183 0.000 2.349 187 D HA 0.003 4.642 4.640 -0.002 0.000 0.215 187 D C -0.146 175.760 176.300 -0.656 0.000 1.016 187 D CA 0.624 54.398 54.000 -0.378 0.000 0.870 187 D CB 0.242 40.791 40.800 -0.418 0.000 0.917 187 D HN 0.250 nan 8.370 nan 0.000 0.524 188 H N -0.225 118.606 119.070 -0.399 0.000 2.541 188 H HA 0.187 4.742 4.556 -0.001 0.000 0.246 188 H C -1.808 173.456 175.328 -0.107 0.000 1.341 188 H CA -1.399 54.428 56.048 -0.368 0.000 1.469 188 H CB 1.709 30.933 29.762 -0.896 0.000 1.472 188 H HN -0.070 nan 8.280 nan 0.000 0.503 189 P HA -0.121 nan 4.420 nan 0.000 0.223 189 P C 0.777 178.067 177.300 -0.017 0.000 1.144 189 P CA 1.040 64.133 63.100 -0.010 0.000 0.783 189 P CB 0.386 32.056 31.700 -0.050 0.000 0.771 190 D N -2.074 118.305 120.400 -0.036 0.000 2.378 190 D HA 0.040 4.679 4.640 -0.002 0.000 0.227 190 D C 0.215 176.145 176.300 -0.617 0.000 1.012 190 D CA 0.787 54.624 54.000 -0.271 0.000 0.905 190 D CB -0.248 40.373 40.800 -0.299 0.000 0.895 190 D HN 0.193 nan 8.370 nan 0.000 0.532 191 F N -0.312 119.690 119.950 0.085 0.000 2.640 191 F HA 0.473 4.999 4.527 -0.001 0.000 0.324 191 F C 0.223 176.108 175.800 0.141 0.000 1.077 191 F CA -1.208 56.886 58.000 0.157 0.000 0.965 191 F CB 1.654 40.844 39.000 0.317 0.000 1.351 191 F HN -0.406 nan 8.300 nan 0.000 0.487 192 K N -0.009 120.606 120.400 0.358 0.000 2.578 192 K HA 0.580 4.899 4.320 -0.002 0.000 0.287 192 K C -1.685 175.075 176.600 0.267 0.000 1.010 192 K CA -1.097 55.340 56.287 0.250 0.000 0.889 192 K CB 1.507 34.095 32.500 0.148 0.000 1.514 192 K HN 0.323 nan 8.250 nan 0.000 0.424 193 M N 2.303 122.046 119.600 0.238 0.000 2.156 193 M HA 0.154 4.633 4.480 -0.002 0.000 0.345 193 M C 1.072 177.474 176.300 0.170 0.000 1.398 193 M CA 0.020 55.464 55.300 0.240 0.000 1.148 193 M CB 0.180 32.964 32.600 0.306 0.000 1.663 193 M HN 1.068 nan 8.290 nan 0.000 0.464 194 G N 4.679 113.568 108.800 0.148 0.000 2.394 194 G HA2 0.092 4.051 3.960 -0.002 0.000 0.214 194 G HA3 0.092 4.051 3.960 -0.002 0.000 0.214 194 G C 0.573 175.531 174.900 0.097 0.000 1.176 194 G CA 0.180 45.344 45.100 0.106 0.000 0.786 194 G HN 0.595 nan 8.290 nan 0.000 0.533 195 I N 0.132 120.764 120.570 0.105 0.000 2.439 195 I HA 0.274 4.443 4.170 -0.002 0.000 0.285 195 I C 0.613 176.805 176.117 0.125 0.000 1.021 195 I CA -0.534 60.824 61.300 0.096 0.000 1.091 195 I CB 2.524 40.571 38.000 0.078 0.000 1.242 195 I HN -0.024 nan 8.210 nan 0.000 0.439 196 K N 3.185 123.678 120.400 0.155 0.000 2.167 196 K HA 0.026 4.345 4.320 -0.002 0.000 0.203 196 K C 0.380 177.079 176.600 0.165 0.000 1.052 196 K CA 0.993 57.436 56.287 0.260 0.000 0.956 196 K CB 0.301 32.968 32.500 0.279 0.000 0.735 196 K HN 0.512 nan 8.250 nan 0.000 0.451 197 E N 0.648 120.898 120.200 0.084 0.000 2.291 197 E HA 0.313 4.662 4.350 -0.002 0.000 0.276 197 E C -2.104 174.484 176.600 -0.020 0.000 0.896 197 E CA -0.543 55.868 56.400 0.019 0.000 0.774 197 E CB 1.302 31.023 29.700 0.035 0.000 1.227 197 E HN -0.115 nan 8.360 nan 0.000 0.413 198 L N 4.229 125.400 121.223 -0.087 0.000 2.464 198 L HA 0.817 5.156 4.340 -0.002 0.000 0.266 198 L C -0.153 176.544 176.870 -0.289 0.000 0.965 198 L CA 0.877 55.621 54.840 -0.159 0.000 0.833 198 L CB 1.750 43.704 42.059 -0.176 0.000 1.296 198 L HN 0.727 nan 8.230 nan 0.000 0.405 199 G N 3.557 112.207 108.800 -0.250 0.000 2.782 199 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.228 199 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.228 199 G C -0.464 174.374 174.900 -0.102 0.000 1.372 199 G CA -0.207 44.764 45.100 -0.214 0.000 0.862 199 G HN 1.011 nan 8.290 nan 0.000 0.547 200 N N 0.778 119.440 118.700 -0.062 0.000 2.345 200 N HA 0.218 4.957 4.740 -0.002 0.000 0.243 200 N C 0.257 175.722 175.510 -0.075 0.000 1.246 200 N CA 0.258 53.277 53.050 -0.053 0.000 0.863 200 N CB 0.338 38.799 38.487 -0.044 0.000 1.096 200 N HN 0.455 nan 8.380 nan 0.000 0.446 201 K N 2.525 122.887 120.400 -0.062 0.000 2.294 201 K HA 0.088 4.407 4.320 -0.002 0.000 0.288 201 K C -0.699 175.851 176.600 -0.083 0.000 1.072 201 K CA 0.197 56.443 56.287 -0.068 0.000 0.960 201 K CB 0.181 32.650 32.500 -0.052 0.000 1.043 201 K HN 0.494 nan 8.250 nan 0.000 0.455 202 D N 0.918 121.257 120.400 -0.101 0.000 2.487 202 D HA 0.420 5.059 4.640 -0.002 0.000 0.262 202 D C -0.138 176.078 176.300 -0.139 0.000 1.130 202 D CA -0.512 53.413 54.000 -0.126 0.000 1.038 202 D CB 1.672 42.391 40.800 -0.134 0.000 1.142 202 D HN 0.229 nan 8.370 nan 0.000 0.575 203 V N -2.089 117.719 119.914 -0.177 0.000 3.007 203 V HA 0.574 4.693 4.120 -0.002 0.000 0.311 203 V C -0.727 175.227 176.094 -0.233 0.000 1.120 203 V CA -0.902 61.285 62.300 -0.189 0.000 0.980 203 V CB 2.099 33.819 31.823 -0.172 0.000 1.033 203 V HN 0.312 nan 8.190 nan 0.000 0.429 204 I N 2.671 123.088 120.570 -0.254 0.000 2.437 204 I HA 0.902 5.071 4.170 -0.002 0.000 0.298 204 I C 0.403 176.347 176.117 -0.290 0.000 0.984 204 I CA -0.159 60.978 61.300 -0.271 0.000 1.214 204 I CB 1.382 39.169 38.000 -0.354 0.000 1.365 204 I HN 1.179 nan 8.210 nan 0.000 0.469 205 A N 7.745 130.562 122.820 -0.005 0.000 2.606 205 A HA 0.830 5.149 4.320 -0.002 0.000 0.293 205 A C -2.910 175.024 177.584 0.584 0.000 1.082 205 A CA -1.228 50.983 52.037 0.289 0.000 0.685 205 A CB 1.920 21.058 19.000 0.229 0.000 1.284 205 A HN 0.413 nan 8.150 nan 0.000 0.408 206 P HA 0.516 nan 4.420 nan 0.000 0.275 206 P C -0.544 176.956 177.300 0.334 0.000 1.228 206 P CA 0.025 63.377 63.100 0.421 0.000 0.786 206 P CB 1.302 33.164 31.700 0.271 0.000 0.927 207 A N 2.039 124.984 122.820 0.208 0.000 2.374 207 A HA 0.764 5.083 4.320 -0.002 0.000 0.317 207 A C -0.312 177.269 177.584 -0.005 0.000 1.094 207 A CA -0.572 51.437 52.037 -0.047 0.000 0.765 207 A CB 1.245 20.122 19.000 -0.205 0.000 1.268 207 A HN 0.426 nan 8.150 nan 0.000 0.438 208 V N -0.982 118.908 119.914 -0.041 0.000 3.156 208 V HA 0.651 4.770 4.120 -0.002 0.000 0.311 208 V C -0.072 176.006 176.094 -0.028 0.000 1.208 208 V CA -1.178 61.114 62.300 -0.013 0.000 1.063 208 V CB 1.331 33.161 31.823 0.011 0.000 1.098 208 V HN 0.981 nan 8.190 nan 0.000 0.452 209 K N 0.989 121.382 120.400 -0.013 0.000 2.326 209 K HA 0.218 4.537 4.320 -0.002 0.000 0.275 209 K C 0.059 176.654 176.600 -0.008 0.000 1.018 209 K CA -0.302 55.979 56.287 -0.010 0.000 0.962 209 K CB 0.593 33.089 32.500 -0.007 0.000 0.953 209 K HN 0.791 nan 8.250 nan 0.000 0.475 210 K N 2.160 122.557 120.400 -0.005 0.000 2.472 210 K HA -0.034 4.285 4.320 -0.002 0.000 0.280 210 K C 0.599 177.203 176.600 0.006 0.000 1.028 210 K CA 1.505 57.793 56.287 0.003 0.000 1.045 210 K CB 0.031 32.536 32.500 0.009 0.000 0.902 210 K HN 0.789 nan 8.250 nan 0.000 0.478 211 G N 3.390 112.196 108.800 0.010 0.000 2.176 211 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.232 211 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.232 211 G C -0.379 174.526 174.900 0.008 0.000 0.986 211 G CA 0.085 45.191 45.100 0.010 0.000 0.643 211 G HN 0.704 nan 8.290 nan 0.000 0.522 212 D N 0.830 121.234 120.400 0.007 0.000 2.688 212 D HA 0.287 4.926 4.640 -0.002 0.000 0.228 212 D C 1.517 177.827 176.300 0.016 0.000 1.116 212 D CA 0.048 54.051 54.000 0.006 0.000 1.023 212 D CB 0.621 41.422 40.800 0.000 0.000 1.100 212 D HN 0.501 nan 8.370 nan 0.000 0.487 213 K N 0.653 121.064 120.400 0.018 0.000 2.026 213 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 213 K C 1.054 177.676 176.600 0.036 0.000 1.048 213 K CA 1.233 57.536 56.287 0.028 0.000 0.929 213 K CB 0.376 32.890 32.500 0.023 0.000 0.713 213 K HN 0.048 nan 8.250 nan 0.000 0.439 214 E N 0.889 121.105 120.200 0.025 0.000 2.077 214 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 214 E C 1.784 178.416 176.600 0.052 0.000 0.989 214 E CA 0.884 57.303 56.400 0.032 0.000 0.800 214 E CB -0.221 29.483 29.700 0.006 0.000 0.746 214 E HN 0.167 nan 8.360 nan 0.000 0.452 215 L N 1.294 122.530 121.223 0.022 0.000 2.046 215 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 215 L C 2.075 179.012 176.870 0.112 0.000 1.077 215 L CA 1.893 56.750 54.840 0.027 0.000 0.747 215 L CB -0.380 41.672 42.059 -0.012 0.000 0.896 215 L HN 0.012 nan 8.230 nan 0.000 0.432 216 K N -0.454 119.998 120.400 0.086 0.000 2.025 216 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 216 K C 1.927 178.591 176.600 0.106 0.000 1.049 216 K CA 1.771 58.114 56.287 0.094 0.000 0.933 216 K CB -0.207 32.336 32.500 0.071 0.000 0.714 216 K HN 0.431 nan 8.250 nan 0.000 0.438 217 E N -0.262 119.995 120.200 0.096 0.000 2.160 217 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 217 E C 1.774 178.431 176.600 0.094 0.000 0.991 217 E CA 1.259 57.707 56.400 0.080 0.000 0.810 217 E CB -0.192 29.548 29.700 0.067 0.000 0.742 217 E HN 0.353 nan 8.360 nan 0.000 0.466 218 F N 1.138 121.079 119.950 -0.014 0.000 2.113 218 F HA -0.160 4.366 4.527 -0.002 0.000 0.297 218 F C 1.953 177.734 175.800 -0.031 0.000 1.103 218 F CA 1.353 59.334 58.000 -0.032 0.000 1.248 218 F CB -0.029 38.941 39.000 -0.049 0.000 0.999 218 F HN -0.105 nan 8.300 nan 0.000 0.475 219 I N 0.216 120.892 120.570 0.178 0.000 2.252 219 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 219 I C 2.008 178.120 176.117 -0.008 0.000 1.102 219 I CA 1.364 62.705 61.300 0.069 0.000 1.385 219 I CB -0.627 37.457 38.000 0.141 0.000 1.064 219 I HN 0.121 nan 8.210 nan 0.000 0.414 220 D N 0.967 121.383 120.400 0.027 0.000 2.084 220 D HA -0.163 4.476 4.640 -0.002 0.000 0.194 220 D C 1.920 178.207 176.300 -0.023 0.000 0.990 220 D CA 1.242 55.257 54.000 0.024 0.000 0.826 220 D CB -0.561 40.265 40.800 0.044 0.000 0.971 220 D HN 0.212 nan 8.370 nan 0.000 0.453 221 N N 0.543 119.206 118.700 -0.062 0.000 2.060 221 N HA -0.161 4.578 4.740 -0.002 0.000 0.195 221 N C 1.800 177.222 175.510 -0.147 0.000 1.028 221 N CA 0.460 53.450 53.050 -0.101 0.000 0.861 221 N CB -0.570 37.838 38.487 -0.132 0.000 1.029 221 N HN 0.151 nan 8.380 nan 0.000 0.428 222 L N 0.946 122.025 121.223 -0.240 0.000 2.017 222 L HA 0.014 4.353 4.340 -0.002 0.000 0.208 222 L C 1.951 178.733 176.870 -0.148 0.000 1.073 222 L CA 1.290 55.971 54.840 -0.264 0.000 0.745 222 L CB -0.577 41.254 42.059 -0.379 0.000 0.894 222 L HN 0.145 nan 8.230 nan 0.000 0.432 223 I N -0.926 119.608 120.570 -0.060 0.000 2.286 223 I HA -0.332 3.837 4.170 -0.002 0.000 0.248 223 I C 2.351 178.530 176.117 0.104 0.000 1.115 223 I CA 1.355 62.701 61.300 0.076 0.000 1.392 223 I CB -0.200 37.879 38.000 0.131 0.000 1.065 223 I HN 0.274 nan 8.210 nan 0.000 0.418 224 I N 0.761 121.356 120.570 0.042 0.000 2.076 224 I HA -0.380 3.789 4.170 -0.002 0.000 0.237 224 I C 2.664 178.801 176.117 0.034 0.000 1.059 224 I CA 1.698 63.025 61.300 0.044 0.000 1.317 224 I CB -0.469 37.540 38.000 0.015 0.000 1.037 224 I HN 0.182 nan 8.210 nan 0.000 0.398 225 K N 1.362 121.753 120.400 -0.015 0.000 2.077 225 K HA -0.242 4.077 4.320 -0.002 0.000 0.213 225 K C 2.090 178.680 176.600 -0.017 0.000 1.051 225 K CA 1.836 58.105 56.287 -0.030 0.000 0.929 225 K CB -0.319 32.133 32.500 -0.081 0.000 0.715 225 K HN 0.302 nan 8.250 nan 0.000 0.451 226 L N 0.106 121.302 121.223 -0.045 0.000 2.201 226 L HA -0.078 4.261 4.340 -0.002 0.000 0.212 226 L C 2.618 179.565 176.870 0.128 0.000 1.105 226 L CA 1.124 55.923 54.840 -0.069 0.000 0.775 226 L CB -0.669 41.166 42.059 -0.374 0.000 0.913 226 L HN 0.509 nan 8.230 nan 0.000 0.440 227 G N -0.671 108.259 108.800 0.216 0.000 2.402 227 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 227 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 227 G C 1.431 176.425 174.900 0.157 0.000 1.162 227 G CA 0.160 45.417 45.100 0.263 0.000 0.777 227 G HN 0.397 nan 8.290 nan 0.000 0.539 228 Q N -0.009 119.849 119.800 0.098 0.000 2.439 228 Q HA -0.050 4.289 4.340 -0.002 0.000 0.211 228 Q C 1.496 177.530 176.000 0.057 0.000 0.978 228 Q CA 0.972 56.812 55.803 0.061 0.000 0.897 228 Q CB 0.057 28.817 28.738 0.036 0.000 0.956 228 Q HN 0.610 nan 8.270 nan 0.000 0.483 229 E N -0.340 119.907 120.200 0.078 0.000 2.583 229 E HA 0.020 4.369 4.350 -0.002 0.000 0.213 229 E C -0.413 176.246 176.600 0.099 0.000 0.989 229 E CA -0.144 56.301 56.400 0.075 0.000 0.991 229 E CB 0.827 30.572 29.700 0.074 0.000 1.040 229 E HN 0.076 nan 8.360 nan 0.000 0.481 230 Q N -1.318 118.560 119.800 0.130 0.000 2.494 230 Q HA -0.256 4.084 4.340 -0.002 0.000 0.272 230 Q C 0.467 176.586 176.000 0.198 0.000 1.145 230 Q CA 0.623 56.518 55.803 0.154 0.000 0.943 230 Q CB -2.890 25.879 28.738 0.053 0.000 1.338 230 Q HN 0.502 nan 8.270 nan 0.000 0.492 231 F N -0.261 119.695 119.950 0.010 0.000 2.095 231 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 231 F C 1.681 177.396 175.800 -0.142 0.000 1.104 231 F CA 1.953 59.852 58.000 -0.168 0.000 1.232 231 F CB -0.178 38.548 39.000 -0.457 0.000 0.987 231 F HN 0.158 nan 8.300 nan 0.000 0.475 232 F N -0.640 119.555 119.950 0.409 0.000 2.206 232 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 232 F C 2.407 178.400 175.800 0.322 0.000 1.090 232 F CA 1.434 59.665 58.000 0.384 0.000 1.323 232 F CB -0.950 38.353 39.000 0.505 0.000 1.028 232 F HN -0.013 nan 8.300 nan 0.000 0.492 233 H N 0.339 119.612 119.070 0.339 0.000 2.319 233 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 233 H C 2.053 177.493 175.328 0.187 0.000 1.092 233 H CA 1.757 57.937 56.048 0.219 0.000 1.302 233 H CB -0.218 29.622 29.762 0.131 0.000 1.373 233 H HN 0.106 nan 8.280 nan 0.000 0.497 234 K N -0.088 120.426 120.400 0.190 0.000 2.057 234 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 234 K C 2.421 179.023 176.600 0.004 0.000 1.049 234 K CA 0.986 57.303 56.287 0.049 0.000 0.931 234 K CB -0.084 32.376 32.500 -0.066 0.000 0.714 234 K HN 0.264 nan 8.250 nan 0.000 0.440 235 A N 0.829 123.596 122.820 -0.087 0.000 1.877 235 A HA -0.224 4.096 4.320 -0.002 0.000 0.216 235 A C 2.072 179.851 177.584 0.325 0.000 1.186 235 A CA 1.425 53.463 52.037 0.002 0.000 0.620 235 A CB -0.876 18.064 19.000 -0.100 0.000 0.822 235 A HN 0.454 nan 8.150 nan 0.000 0.443 236 Y N 1.090 121.586 120.300 0.327 0.000 2.097 236 Y HA -0.299 4.250 4.550 -0.002 0.000 0.282 236 Y C 2.006 177.995 175.900 0.149 0.000 1.152 236 Y CA 2.234 60.474 58.100 0.233 0.000 1.136 236 Y CB -0.231 38.312 38.460 0.139 0.000 0.975 236 Y HN 0.356 nan 8.280 nan 0.000 0.498 237 D N 0.261 120.893 120.400 0.386 0.000 2.116 237 D HA -0.198 4.441 4.640 -0.002 0.000 0.193 237 D C 2.025 178.371 176.300 0.077 0.000 0.998 237 D CA 1.902 56.035 54.000 0.222 0.000 0.836 237 D CB -0.319 40.599 40.800 0.196 0.000 0.951 237 D HN 0.579 nan 8.370 nan 0.000 0.449 238 E N -0.759 119.485 120.200 0.075 0.000 2.077 238 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 238 E C 1.892 178.515 176.600 0.038 0.000 0.989 238 E CA 1.693 58.116 56.400 0.038 0.000 0.800 238 E CB 0.114 29.827 29.700 0.022 0.000 0.746 238 E HN 0.414 nan 8.360 nan 0.000 0.452 239 T N -3.089 111.500 114.554 0.058 0.000 2.955 239 T HA 0.213 4.562 4.350 -0.002 0.000 0.251 239 T C 1.624 176.323 174.700 -0.001 0.000 1.002 239 T CA -0.222 61.923 62.100 0.076 0.000 0.970 239 T CB 0.179 69.141 68.868 0.158 0.000 1.091 239 T HN -0.011 nan 8.240 nan 0.000 0.495 240 L N -0.416 120.696 121.223 -0.184 0.000 2.624 240 L HA 0.468 4.807 4.340 -0.002 0.000 0.222 240 L C 2.554 179.070 176.870 -0.590 0.000 1.046 240 L CA 0.057 54.621 54.840 -0.459 0.000 0.872 240 L CB -0.057 41.650 42.059 -0.585 0.000 1.190 240 L HN 0.062 nan 8.230 nan 0.000 0.487 241 K N 1.374 121.399 120.400 -0.626 0.000 2.103 241 K HA -0.171 4.149 4.320 -0.002 0.000 0.207 241 K C 1.928 178.420 176.600 -0.180 0.000 1.048 241 K CA 1.604 57.704 56.287 -0.312 0.000 0.930 241 K CB -0.009 32.463 32.500 -0.046 0.000 0.716 241 K HN 0.273 nan 8.250 nan 0.000 0.444 242 A N 0.183 122.821 122.820 -0.303 0.000 2.119 242 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 242 A C 1.222 178.475 177.584 -0.553 0.000 1.153 242 A CA 1.017 52.812 52.037 -0.404 0.000 0.692 242 A CB -0.448 18.256 19.000 -0.494 0.000 0.799 242 A HN 0.404 nan 8.150 nan 0.000 0.458 243 H N -2.357 116.477 119.070 -0.393 0.000 2.551 243 H HA 0.271 4.827 4.556 -0.001 0.000 0.271 243 H C -0.192 174.816 175.328 -0.534 0.000 0.984 243 H CA 0.001 55.750 56.048 -0.499 0.000 1.164 243 H CB 0.074 29.432 29.762 -0.673 0.000 1.437 243 H HN 0.520 nan 8.280 nan 0.000 0.550 244 F N 0.148 120.094 119.950 -0.007 0.000 2.525 244 F HA 0.507 5.033 4.527 -0.002 0.000 0.346 244 F C 1.425 177.217 175.800 -0.014 0.000 1.072 244 F CA -1.254 56.762 58.000 0.027 0.000 1.033 244 F CB 0.694 39.739 39.000 0.074 0.000 1.324 244 F HN -0.110 nan 8.300 nan 0.000 0.491 245 G N -0.239 108.687 108.800 0.210 0.000 2.467 245 G HA2 0.274 4.233 3.960 -0.002 0.000 0.257 245 G HA3 0.274 4.233 3.960 -0.002 0.000 0.257 245 G C -1.271 173.691 174.900 0.103 0.000 1.227 245 G CA -0.697 44.456 45.100 0.088 0.000 0.835 245 G HN 0.556 nan 8.290 nan 0.000 0.556 246 D N 0.950 121.389 120.400 0.065 0.000 2.795 246 D HA 0.119 4.758 4.640 -0.002 0.000 0.221 246 D C 1.063 177.372 176.300 0.014 0.000 1.108 246 D CA 1.738 55.764 54.000 0.044 0.000 0.832 246 D CB 0.592 41.406 40.800 0.023 0.000 1.183 246 D HN 0.694 nan 8.370 nan 0.000 0.503 247 D N -1.532 118.872 120.400 0.007 0.000 2.277 247 D HA -0.211 4.428 4.640 -0.002 0.000 0.167 247 D C -0.121 176.149 176.300 -0.051 0.000 0.974 247 D CA 1.078 55.063 54.000 -0.025 0.000 1.013 247 D CB -1.644 39.130 40.800 -0.042 0.000 1.086 247 D HN 0.451 nan 8.370 nan 0.000 0.498 248 V N 0.966 120.855 119.914 -0.042 0.000 2.432 248 V HA 0.615 4.734 4.120 -0.002 0.000 0.275 248 V C 0.031 176.119 176.094 -0.010 0.000 1.043 248 V CA -0.447 61.811 62.300 -0.071 0.000 0.925 248 V CB 1.160 32.889 31.823 -0.156 0.000 0.985 248 V HN 0.227 nan 8.190 nan 0.000 0.466 249 K N 5.370 125.734 120.400 -0.060 0.000 2.159 249 K HA 0.684 5.003 4.320 -0.002 0.000 0.266 249 K C 1.121 177.579 176.600 -0.236 0.000 0.975 249 K CA -0.073 56.160 56.287 -0.090 0.000 0.865 249 K CB 1.891 34.350 32.500 -0.067 0.000 1.087 249 K HN 0.786 nan 8.250 nan 0.000 0.446 250 A N 2.604 125.134 122.820 -0.483 0.000 1.927 250 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 250 A C 1.369 178.643 177.584 -0.516 0.000 1.185 250 A CA 1.897 53.341 52.037 -0.988 0.000 0.639 250 A CB -0.424 17.937 19.000 -1.066 0.000 0.820 250 A HN 0.817 nan 8.150 nan 0.000 0.451 251 D N 0.051 120.306 120.400 -0.241 0.000 2.263 251 D HA -0.097 4.542 4.640 -0.002 0.000 0.208 251 D C 0.899 177.147 176.300 -0.086 0.000 0.971 251 D CA 1.159 55.107 54.000 -0.086 0.000 0.867 251 D CB -0.289 40.523 40.800 0.020 0.000 0.929 251 D HN 0.441 nan 8.370 nan 0.000 0.492 252 D N -0.715 119.619 120.400 -0.110 0.000 2.347 252 D HA -0.013 4.626 4.640 -0.002 0.000 0.213 252 D C 1.924 178.178 176.300 -0.077 0.000 0.985 252 D CA 0.199 54.153 54.000 -0.076 0.000 0.879 252 D CB 0.679 41.441 40.800 -0.064 0.000 0.919 252 D HN 0.137 nan 8.370 nan 0.000 0.526 253 V N -0.129 119.722 119.914 -0.104 0.000 2.806 253 V HA 0.064 4.183 4.120 -0.002 0.000 0.239 253 V C 1.082 177.152 176.094 -0.040 0.000 1.113 253 V CA 0.206 62.480 62.300 -0.043 0.000 1.137 253 V CB 0.707 32.580 31.823 0.084 0.000 0.865 253 V HN -0.115 nan 8.190 nan 0.000 0.482 254 V N 1.618 121.480 119.914 -0.087 0.000 2.732 254 V HA 0.308 4.427 4.120 -0.002 0.000 0.297 254 V C -0.324 175.781 176.094 0.018 0.000 1.060 254 V CA 0.101 62.402 62.300 0.001 0.000 1.038 254 V CB 1.463 33.201 31.823 -0.142 0.000 1.003 254 V HN 0.253 nan 8.190 nan 0.000 0.481 255 I N 3.945 124.537 120.570 0.037 0.000 2.436 255 I HA 0.400 4.569 4.170 -0.002 0.000 0.289 255 I C -0.313 175.828 176.117 0.040 0.000 1.010 255 I CA -0.516 60.797 61.300 0.021 0.000 1.098 255 I CB 1.765 39.738 38.000 -0.044 0.000 1.266 255 I HN 0.481 nan 8.210 nan 0.000 0.434 256 E N 5.137 125.464 120.200 0.211 0.000 2.134 256 E HA 0.533 4.882 4.350 -0.002 0.000 0.278 256 E C 0.391 177.128 176.600 0.229 0.000 0.959 256 E CA -0.020 56.599 56.400 0.364 0.000 0.783 256 E CB 1.700 31.628 29.700 0.380 0.000 1.095 256 E HN 0.859 nan 8.360 nan 0.000 0.399 257 G N 0.000 108.954 108.800 0.257 0.000 5.446 257 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 257 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 257 G CA 0.000 45.197 45.100 0.161 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925