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 2fgb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDSKQQCVKL NDGHFMPVLG FGTYAPPEVP RSKALEVTKL AIEAGFRHID DATA SEQUENCE SAHLYNNEEQ VGLAIRSKIA DGSVKREDIF YTSKLWSTFH RPELVRPALE DATA SEQUENCE NSLKKAQLDY VDLYLIHSPM SLKPGEXXXX XXXXXXXIFD IVDLCTTWEA DATA SEQUENCE MEKCKDAGLA KSIGVSNFNR RQLEMILNKP GLKYKPVCNQ VECHPYFNRS DATA SEQUENCE KLLDFCKSKD IVLVAYSALG SQRDKRWVDP NSPVLLEDPV LCALAKKHKR DATA SEQUENCE TPALIALRYQ LQRGVVVLAK SYNEQRIRQN VQVFEFQLTA EDMKAIDGLD DATA SEQUENCE RNLHYFNSDS FASHPNYPYS DEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 D N 1.348 121.795 120.400 0.078 0.000 2.361 2 D HA 0.195 4.833 4.640 -0.004 0.000 0.239 2 D C 0.030 176.282 176.300 -0.080 0.000 1.200 2 D CA 0.261 54.289 54.000 0.048 0.000 0.915 2 D CB 0.889 41.827 40.800 0.230 0.000 1.170 2 D HN 0.447 nan 8.370 nan 0.000 0.444 3 S N 0.147 115.726 115.700 -0.201 0.000 2.528 3 S HA 0.026 4.494 4.470 -0.004 0.000 0.277 3 S C 1.079 175.228 174.600 -0.752 0.000 1.297 3 S CA -0.474 57.533 58.200 -0.322 0.000 1.052 3 S CB 0.442 63.500 63.200 -0.236 0.000 0.917 3 S HN 0.256 nan 8.310 nan 0.000 0.492 4 K N 3.015 123.028 120.400 -0.646 0.000 2.360 4 K HA -0.081 4.237 4.320 -0.004 0.000 0.201 4 K C 1.181 177.373 176.600 -0.680 0.000 1.046 4 K CA 1.175 56.953 56.287 -0.849 0.000 0.945 4 K CB -0.017 32.303 32.500 -0.300 0.000 0.750 4 K HN 0.713 nan 8.250 nan 0.000 0.464 5 Q N 0.573 120.110 119.800 -0.437 0.000 2.222 5 Q HA 0.020 4.358 4.340 -0.004 0.000 0.206 5 Q C -0.330 175.545 176.000 -0.208 0.000 0.877 5 Q CA -0.261 55.399 55.803 -0.238 0.000 0.958 5 Q CB 0.510 29.158 28.738 -0.149 0.000 1.075 5 Q HN 0.065 nan 8.270 nan 0.000 0.483 6 Q N 0.636 120.245 119.800 -0.318 0.000 2.263 6 Q HA -0.006 4.332 4.340 -0.004 0.000 0.289 6 Q C -1.202 174.787 176.000 -0.019 0.000 1.061 6 Q CA 0.585 56.298 55.803 -0.150 0.000 0.927 6 Q CB 0.357 29.025 28.738 -0.117 0.000 1.154 6 Q HN 0.294 nan 8.270 nan 0.000 0.378 7 C N 2.568 121.877 119.300 0.014 0.000 2.971 7 C HA 0.802 5.260 4.460 -0.004 0.000 0.310 7 C C -0.648 174.413 174.990 0.118 0.000 1.285 7 C CA -0.982 58.080 59.018 0.073 0.000 1.593 7 C CB 1.861 29.665 27.740 0.107 0.000 2.076 7 C HN 0.713 nan 8.230 nan 0.000 0.472 8 V N 1.717 121.703 119.914 0.120 0.000 2.715 8 V HA 0.536 4.654 4.120 -0.004 0.000 0.310 8 V C -0.386 175.767 176.094 0.098 0.000 1.054 8 V CA -0.523 61.840 62.300 0.105 0.000 0.928 8 V CB 1.796 33.638 31.823 0.031 0.000 1.007 8 V HN 0.866 nan 8.190 nan 0.000 0.437 9 K N 5.316 125.724 120.400 0.014 0.000 2.297 9 K HA 0.473 4.791 4.320 -0.004 0.000 0.286 9 K C -0.615 175.851 176.600 -0.223 0.000 1.053 9 K CA -0.412 55.684 56.287 -0.319 0.000 0.940 9 K CB 0.619 32.913 32.500 -0.344 0.000 1.019 9 K HN 0.655 nan 8.250 nan 0.000 0.475 10 L N 3.148 124.224 121.223 -0.245 0.000 2.456 10 L HA 0.101 4.439 4.340 -0.004 0.000 0.257 10 L C 1.514 178.306 176.870 -0.131 0.000 1.162 10 L CA -0.583 54.185 54.840 -0.121 0.000 0.808 10 L CB 0.470 42.512 42.059 -0.030 0.000 1.136 10 L HN 0.789 nan 8.230 nan 0.000 0.466 11 N N -0.156 118.503 118.700 -0.068 0.000 2.573 11 N HA -0.179 4.559 4.740 -0.004 0.000 0.187 11 N C 0.555 176.037 175.510 -0.046 0.000 1.107 11 N CA 0.890 53.907 53.050 -0.055 0.000 0.918 11 N CB -0.361 38.110 38.487 -0.027 0.000 0.966 11 N HN 0.675 nan 8.380 nan 0.000 0.448 12 D N -2.553 117.810 120.400 -0.061 0.000 2.395 12 D HA 0.216 4.854 4.640 -0.004 0.000 0.213 12 D C 1.212 177.369 176.300 -0.238 0.000 1.110 12 D CA 0.108 54.057 54.000 -0.083 0.000 0.835 12 D CB -0.278 40.499 40.800 -0.038 0.000 0.965 12 D HN 0.257 nan 8.370 nan 0.000 0.505 13 G N -0.059 108.570 108.800 -0.284 0.000 2.195 13 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.246 13 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.246 13 G C 0.226 174.785 174.900 -0.569 0.000 0.984 13 G CA 0.016 44.870 45.100 -0.410 0.000 0.633 13 G HN 0.511 nan 8.290 nan 0.000 0.525 14 H N -0.695 118.218 119.070 -0.261 0.000 2.544 14 H HA 0.642 5.196 4.556 -0.004 0.000 0.365 14 H C -0.232 174.893 175.328 -0.339 0.000 1.268 14 H CA -0.053 55.901 56.048 -0.156 0.000 1.400 14 H CB 0.561 30.335 29.762 0.020 0.000 1.538 14 H HN 0.119 nan 8.280 nan 0.000 0.597 15 F N 0.707 120.807 119.950 0.251 0.000 2.520 15 F HA 0.313 4.836 4.527 -0.005 0.000 0.322 15 F C 0.433 176.258 175.800 0.041 0.000 1.103 15 F CA -0.629 57.441 58.000 0.116 0.000 0.926 15 F CB 1.586 40.636 39.000 0.083 0.000 1.154 15 F HN 0.179 nan 8.300 nan 0.000 0.453 16 M N 5.879 125.462 119.600 -0.029 0.000 2.181 16 M HA 0.526 5.004 4.480 -0.004 0.000 0.323 16 M C -2.870 173.279 176.300 -0.252 0.000 1.004 16 M CA -2.001 52.956 55.300 -0.573 0.000 0.941 16 M CB 2.036 34.256 32.600 -0.634 0.000 1.579 16 M HN 0.177 nan 8.290 nan 0.000 0.427 17 P HA -0.015 nan 4.420 nan 0.000 0.268 17 P C 0.706 178.103 177.300 0.162 0.000 1.204 17 P CA -0.309 62.822 63.100 0.051 0.000 0.768 17 P CB 0.562 32.352 31.700 0.150 0.000 0.842 18 V N 1.382 121.401 119.914 0.174 0.000 3.217 18 V HA 0.061 4.179 4.120 -0.004 0.000 0.264 18 V C 0.566 176.758 176.094 0.163 0.000 1.135 18 V CA 0.901 63.300 62.300 0.164 0.000 1.142 18 V CB -0.811 31.105 31.823 0.156 0.000 0.754 18 V HN 0.279 nan 8.190 nan 0.000 0.484 19 L N 1.857 123.221 121.223 0.235 0.000 2.333 19 L HA 0.944 5.282 4.340 -0.004 0.000 0.280 19 L C 0.062 177.054 176.870 0.203 0.000 1.004 19 L CA -0.025 54.913 54.840 0.163 0.000 0.820 19 L CB 1.132 43.266 42.059 0.125 0.000 1.247 19 L HN 0.186 nan 8.230 nan 0.000 0.416 20 G N 3.176 112.018 108.800 0.070 0.000 2.481 20 G HA2 0.461 4.419 3.960 -0.004 0.000 0.315 20 G HA3 0.461 4.419 3.960 -0.004 0.000 0.315 20 G C -1.775 173.274 174.900 0.247 0.000 1.231 20 G CA -0.541 44.523 45.100 -0.060 0.000 0.968 20 G HN 0.475 nan 8.290 nan 0.000 0.482 21 F N 2.031 122.002 119.950 0.035 0.000 2.411 21 F HA 0.618 5.142 4.527 -0.004 0.000 0.355 21 F C 0.653 176.404 175.800 -0.081 0.000 1.117 21 F CA -1.067 56.749 58.000 -0.306 0.000 1.139 21 F CB 1.222 39.879 39.000 -0.571 0.000 1.120 21 F HN 0.511 nan 8.300 nan 0.000 0.493 22 G N 3.168 111.570 108.800 -0.663 0.000 2.355 22 G HA2 0.364 4.322 3.960 -0.004 0.000 0.276 22 G HA3 0.364 4.322 3.960 -0.004 0.000 0.276 22 G C 0.523 175.008 174.900 -0.693 0.000 1.198 22 G CA 0.046 44.871 45.100 -0.459 0.000 0.876 22 G HN 0.850 nan 8.290 nan 0.000 0.478 23 T N -0.298 114.103 114.554 -0.255 0.000 3.054 23 T HA 0.106 4.454 4.350 -0.004 0.000 0.255 23 T C 0.508 175.216 174.700 0.013 0.000 1.035 23 T CA -0.320 61.755 62.100 -0.041 0.000 0.941 23 T CB -0.224 68.767 68.868 0.205 0.000 1.026 23 T HN 0.358 nan 8.240 nan 0.000 0.533 24 Y N 2.799 122.868 120.300 -0.384 0.000 2.526 24 Y HA 0.483 5.031 4.550 -0.004 0.000 0.330 24 Y C 0.011 175.656 175.900 -0.426 0.000 1.156 24 Y CA -1.003 56.739 58.100 -0.596 0.000 1.419 24 Y CB 0.078 37.930 38.460 -1.013 0.000 1.250 24 Y HN 0.395 nan 8.280 nan 0.000 0.540 25 A N 8.655 130.718 122.820 -1.261 0.000 2.414 25 A HA 0.675 4.993 4.320 -0.004 0.000 0.306 25 A C -2.810 174.024 177.584 -1.250 0.000 1.054 25 A CA -1.950 49.381 52.037 -1.177 0.000 0.724 25 A CB 1.226 19.554 19.000 -1.121 0.000 1.267 25 A HN 0.580 nan 8.150 nan 0.000 0.418 26 P HA 0.214 nan 4.420 nan 0.000 0.272 26 P C -2.152 174.998 177.300 -0.250 0.000 1.240 26 P CA -1.031 61.855 63.100 -0.357 0.000 0.791 26 P CB 0.169 31.771 31.700 -0.163 0.000 0.978 27 P HA -0.159 nan 4.420 nan 0.000 0.221 27 P C 1.373 178.630 177.300 -0.072 0.000 1.145 27 P CA 1.389 64.448 63.100 -0.069 0.000 0.795 27 P CB -0.243 31.445 31.700 -0.020 0.000 0.775 28 E N -0.285 119.864 120.200 -0.086 0.000 2.338 28 E HA -0.054 4.294 4.350 -0.004 0.000 0.197 28 E C 0.328 176.887 176.600 -0.067 0.000 1.007 28 E CA 0.587 56.945 56.400 -0.069 0.000 0.849 28 E CB -0.790 28.867 29.700 -0.072 0.000 0.774 28 E HN 0.067 nan 8.360 nan 0.000 0.506 29 V N 4.061 123.916 119.914 -0.097 0.000 2.455 29 V HA 0.143 4.261 4.120 -0.004 0.000 0.273 29 V C -2.092 173.983 176.094 -0.031 0.000 1.045 29 V CA -1.493 60.763 62.300 -0.073 0.000 0.976 29 V CB 0.734 32.472 31.823 -0.142 0.000 0.993 29 V HN 0.064 nan 8.190 nan 0.000 0.475 30 P HA 0.113 nan 4.420 nan 0.000 0.265 30 P C 0.759 178.078 177.300 0.033 0.000 1.187 30 P CA -0.225 62.883 63.100 0.014 0.000 0.766 30 P CB 0.481 32.192 31.700 0.019 0.000 0.820 31 R N 1.646 122.163 120.500 0.027 0.000 2.127 31 R HA -0.102 4.236 4.340 -0.004 0.000 0.238 31 R C 1.980 178.311 176.300 0.052 0.000 1.134 31 R CA 1.864 57.989 56.100 0.041 0.000 0.975 31 R CB -1.514 28.806 30.300 0.033 0.000 0.865 31 R HN 0.644 nan 8.270 nan 0.000 0.447 32 S N 0.526 116.249 115.700 0.038 0.000 2.447 32 S HA -0.104 4.364 4.470 -0.004 0.000 0.233 32 S C 1.868 176.485 174.600 0.029 0.000 1.006 32 S CA 0.975 59.192 58.200 0.029 0.000 0.957 32 S CB -0.015 63.196 63.200 0.018 0.000 0.773 32 S HN 0.049 nan 8.310 nan 0.000 0.507 33 K N 2.387 122.821 120.400 0.058 0.000 2.097 33 K HA 0.176 4.494 4.320 -0.004 0.000 0.206 33 K C 2.145 178.721 176.600 -0.040 0.000 1.049 33 K CA 1.262 57.582 56.287 0.054 0.000 0.933 33 K CB -1.068 31.538 32.500 0.178 0.000 0.717 33 K HN 0.433 nan 8.250 nan 0.000 0.442 34 A N 0.495 123.343 122.820 0.046 0.000 1.978 34 A HA -0.148 4.170 4.320 -0.004 0.000 0.220 34 A C 2.046 179.604 177.584 -0.043 0.000 1.170 34 A CA 1.611 53.640 52.037 -0.012 0.000 0.636 34 A CB -0.662 18.427 19.000 0.148 0.000 0.810 34 A HN 0.361 nan 8.150 nan 0.000 0.448 35 L N 0.135 121.347 121.223 -0.018 0.000 1.994 35 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 35 L C 2.302 179.134 176.870 -0.063 0.000 1.071 35 L CA 2.813 57.637 54.840 -0.026 0.000 0.745 35 L CB -0.761 41.289 42.059 -0.014 0.000 0.892 35 L HN 0.599 nan 8.230 nan 0.000 0.431 36 E N -0.706 119.449 120.200 -0.075 0.000 2.058 36 E HA -0.219 4.128 4.350 -0.004 0.000 0.194 36 E C 2.093 178.610 176.600 -0.138 0.000 0.997 36 E CA 2.287 58.635 56.400 -0.087 0.000 0.801 36 E CB -0.167 29.492 29.700 -0.068 0.000 0.746 36 E HN 0.530 nan 8.360 nan 0.000 0.450 37 V N -1.451 118.331 119.914 -0.220 0.000 2.591 37 V HA -0.095 4.022 4.120 -0.004 0.000 0.249 37 V C 2.118 178.022 176.094 -0.318 0.000 1.053 37 V CA 1.856 63.984 62.300 -0.287 0.000 1.068 37 V CB -0.715 30.802 31.823 -0.511 0.000 0.689 37 V HN 0.137 nan 8.190 nan 0.000 0.462 38 T N 0.256 114.690 114.554 -0.201 0.000 2.821 38 T HA -0.093 4.255 4.350 -0.004 0.000 0.267 38 T C 1.880 176.451 174.700 -0.215 0.000 1.046 38 T CA 1.918 63.901 62.100 -0.195 0.000 1.139 38 T CB -0.265 68.618 68.868 0.024 0.000 0.871 38 T HN 0.552 nan 8.240 nan 0.000 0.454 39 K N 0.829 121.144 120.400 -0.142 0.000 2.026 39 K HA 0.028 4.346 4.320 -0.004 0.000 0.208 39 K C 2.260 178.785 176.600 -0.125 0.000 1.048 39 K CA 1.016 57.240 56.287 -0.106 0.000 0.929 39 K CB -0.416 32.040 32.500 -0.072 0.000 0.713 39 K HN 0.289 nan 8.250 nan 0.000 0.439 40 L N 0.595 121.724 121.223 -0.156 0.000 2.042 40 L HA -0.230 4.107 4.340 -0.004 0.000 0.210 40 L C 2.624 179.392 176.870 -0.170 0.000 1.076 40 L CA 1.240 55.998 54.840 -0.137 0.000 0.749 40 L CB -0.649 41.334 42.059 -0.127 0.000 0.893 40 L HN 0.231 nan 8.230 nan 0.000 0.432 41 A N 0.365 122.947 122.820 -0.396 0.000 1.877 41 A HA -0.188 4.129 4.320 -0.004 0.000 0.216 41 A C 2.203 179.760 177.584 -0.046 0.000 1.186 41 A CA 1.620 53.374 52.037 -0.471 0.000 0.620 41 A CB -0.673 17.367 19.000 -1.601 0.000 0.822 41 A HN 0.353 nan 8.150 nan 0.000 0.443 42 I N -0.424 120.094 120.570 -0.087 0.000 2.226 42 I HA -0.280 3.888 4.170 -0.004 0.000 0.245 42 I C 2.494 178.628 176.117 0.028 0.000 1.100 42 I CA 1.690 63.003 61.300 0.021 0.000 1.374 42 I CB -0.512 37.489 38.000 0.002 0.000 1.057 42 I HN 0.427 nan 8.210 nan 0.000 0.413 43 E N 0.906 121.103 120.200 -0.005 0.000 2.085 43 E HA -0.246 4.102 4.350 -0.004 0.000 0.194 43 E C 2.270 178.884 176.600 0.024 0.000 0.994 43 E CA 1.421 57.824 56.400 0.003 0.000 0.801 43 E CB -0.224 29.469 29.700 -0.012 0.000 0.743 43 E HN 0.544 nan 8.360 nan 0.000 0.453 44 A N -0.203 122.648 122.820 0.051 0.000 2.119 44 A HA 0.099 4.417 4.320 -0.004 0.000 0.217 44 A C 1.847 179.456 177.584 0.042 0.000 1.153 44 A CA 1.330 53.411 52.037 0.073 0.000 0.692 44 A CB -0.096 18.993 19.000 0.147 0.000 0.799 44 A HN 0.404 nan 8.150 nan 0.000 0.458 45 G N -2.912 105.922 108.800 0.057 0.000 2.227 45 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.168 45 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.168 45 G C -0.012 174.895 174.900 0.012 0.000 1.006 45 G CA -0.290 44.813 45.100 0.005 0.000 0.684 45 G HN 0.237 nan 8.290 nan 0.000 0.489 46 F N 1.149 121.131 119.950 0.054 0.000 2.529 46 F HA 0.556 5.081 4.527 -0.003 0.000 0.365 46 F C 1.769 177.640 175.800 0.118 0.000 1.102 46 F CA 0.094 58.159 58.000 0.108 0.000 1.271 46 F CB 0.855 39.903 39.000 0.079 0.000 1.120 46 F HN -0.108 nan 8.300 nan 0.000 0.579 47 R N 0.487 121.204 120.500 0.362 0.000 2.412 47 R HA 0.039 4.377 4.340 -0.004 0.000 0.212 47 R C -0.136 176.417 176.300 0.422 0.000 0.878 47 R CA -0.041 56.242 56.100 0.305 0.000 1.022 47 R CB -0.235 30.192 30.300 0.212 0.000 1.265 47 R HN 0.682 nan 8.270 nan 0.000 0.620 48 H N 1.638 120.923 119.070 0.359 0.000 2.668 48 H HA 0.313 4.866 4.556 -0.004 0.000 0.303 48 H C -0.648 174.933 175.328 0.422 0.000 1.074 48 H CA -0.308 55.978 56.048 0.397 0.000 1.406 48 H CB 0.565 30.479 29.762 0.253 0.000 1.442 48 H HN -0.163 nan 8.280 nan 0.000 0.482 49 I N 5.072 126.055 120.570 0.690 0.000 2.447 49 I HA 0.096 4.264 4.170 -0.004 0.000 0.287 49 I C -0.560 175.814 176.117 0.428 0.000 1.023 49 I CA -0.577 61.041 61.300 0.531 0.000 1.083 49 I CB 1.477 39.783 38.000 0.509 0.000 1.245 49 I HN 0.744 nan 8.210 nan 0.000 0.434 50 D N 4.079 124.657 120.400 0.297 0.000 2.414 50 D HA 0.479 5.117 4.640 -0.004 0.000 0.232 50 D C -0.384 176.036 176.300 0.199 0.000 1.070 50 D CA 0.099 54.214 54.000 0.192 0.000 0.839 50 D CB 1.314 42.212 40.800 0.164 0.000 1.079 50 D HN 0.524 nan 8.370 nan 0.000 0.521 51 S N 2.517 118.252 115.700 0.057 0.000 2.837 51 S HA 0.980 5.448 4.470 -0.004 0.000 0.314 51 S C -1.492 172.922 174.600 -0.310 0.000 1.098 51 S CA -0.157 58.112 58.200 0.116 0.000 0.903 51 S CB 1.192 64.521 63.200 0.214 0.000 1.310 51 S HN 0.753 nan 8.310 nan 0.000 0.581 52 A N -0.197 122.330 122.820 -0.487 0.000 2.581 52 A HA 0.485 4.803 4.320 -0.004 0.000 0.294 52 A C -0.089 177.331 177.584 -0.273 0.000 1.035 52 A CA 0.056 51.735 52.037 -0.597 0.000 0.684 52 A CB -0.229 18.003 19.000 -1.279 0.000 1.282 52 A HN 1.119 nan 8.150 nan 0.000 0.417 53 H N 1.062 120.061 119.070 -0.119 0.000 2.353 53 H HA -0.171 4.383 4.556 -0.004 0.000 0.298 53 H C 1.560 176.864 175.328 -0.041 0.000 1.103 53 H CA 2.931 58.964 56.048 -0.024 0.000 1.293 53 H CB 0.072 29.843 29.762 0.014 0.000 1.372 53 H HN 0.626 nan 8.280 nan 0.000 0.501 54 L N -0.221 120.888 121.223 -0.190 0.000 2.189 54 L HA -0.215 4.123 4.340 -0.004 0.000 0.214 54 L C 1.305 178.189 176.870 0.024 0.000 1.097 54 L CA 1.490 56.132 54.840 -0.329 0.000 0.764 54 L CB -0.731 41.003 42.059 -0.543 0.000 0.900 54 L HN 0.366 nan 8.230 nan 0.000 0.436 55 Y N -0.823 119.487 120.300 0.017 0.000 2.561 55 Y HA 0.095 4.643 4.550 -0.004 0.000 0.291 55 Y C 1.563 177.521 175.900 0.098 0.000 1.141 55 Y CA -0.104 58.121 58.100 0.210 0.000 1.303 55 Y CB -1.279 37.346 38.460 0.275 0.000 1.015 55 Y HN 0.386 nan 8.280 nan 0.000 0.547 56 N N 1.662 120.432 118.700 0.116 0.000 2.716 56 N HA -0.251 4.487 4.740 -0.004 0.000 0.250 56 N C -0.257 175.313 175.510 0.099 0.000 1.033 56 N CA 0.981 54.059 53.050 0.047 0.000 0.727 56 N CB -1.310 37.196 38.487 0.031 0.000 0.950 56 N HN 0.614 nan 8.380 nan 0.000 0.541 57 N N -1.894 116.896 118.700 0.150 0.000 2.116 57 N HA 0.111 4.849 4.740 -0.004 0.000 0.230 57 N C 0.699 176.304 175.510 0.158 0.000 1.326 57 N CA 0.138 53.282 53.050 0.157 0.000 0.867 57 N CB -0.011 38.599 38.487 0.206 0.000 1.174 57 N HN 0.372 nan 8.380 nan 0.000 0.506 58 E N 1.107 121.396 120.200 0.148 0.000 2.110 58 E HA -0.129 4.219 4.350 -0.004 0.000 0.193 58 E C 1.002 177.654 176.600 0.086 0.000 0.988 58 E CA 1.238 57.735 56.400 0.161 0.000 0.804 58 E CB 0.055 29.852 29.700 0.162 0.000 0.745 58 E HN 0.516 nan 8.360 nan 0.000 0.458 59 E N 0.486 120.723 120.200 0.061 0.000 2.077 59 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 59 E C 2.231 178.842 176.600 0.018 0.000 0.989 59 E CA 0.857 57.273 56.400 0.027 0.000 0.800 59 E CB 0.035 29.752 29.700 0.028 0.000 0.746 59 E HN 0.274 nan 8.360 nan 0.000 0.452 60 Q N 0.269 120.094 119.800 0.042 0.000 2.083 60 Q HA -0.091 4.247 4.340 -0.004 0.000 0.198 60 Q C 2.501 178.522 176.000 0.035 0.000 0.969 60 Q CA 0.944 56.769 55.803 0.036 0.000 0.838 60 Q CB -0.335 28.435 28.738 0.054 0.000 0.900 60 Q HN 0.207 nan 8.270 nan 0.000 0.436 61 V N 0.997 120.956 119.914 0.075 0.000 2.343 61 V HA -0.175 3.943 4.120 -0.004 0.000 0.247 61 V C 2.395 178.474 176.094 -0.026 0.000 1.051 61 V CA 1.975 64.330 62.300 0.091 0.000 1.036 61 V CB -1.270 30.693 31.823 0.233 0.000 0.654 61 V HN 0.456 nan 8.190 nan 0.000 0.451 62 G N -0.101 108.643 108.800 -0.094 0.000 2.440 62 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.218 62 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.218 62 G C 1.582 176.401 174.900 -0.136 0.000 1.154 62 G CA 1.172 46.145 45.100 -0.211 0.000 0.767 62 G HN 0.441 nan 8.290 nan 0.000 0.552 63 L N 1.360 122.538 121.223 -0.075 0.000 2.083 63 L HA 0.186 4.523 4.340 -0.004 0.000 0.209 63 L C 3.040 179.879 176.870 -0.052 0.000 1.083 63 L CA 2.002 56.809 54.840 -0.056 0.000 0.752 63 L CB -0.742 41.297 42.059 -0.033 0.000 0.899 63 L HN 0.236 nan 8.230 nan 0.000 0.433 64 A N -0.136 122.658 122.820 -0.043 0.000 1.883 64 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 64 A C 2.274 179.830 177.584 -0.047 0.000 1.186 64 A CA 2.204 54.218 52.037 -0.039 0.000 0.624 64 A CB -0.892 18.091 19.000 -0.028 0.000 0.822 64 A HN 0.502 nan 8.150 nan 0.000 0.444 65 I N -0.956 119.576 120.570 -0.064 0.000 2.163 65 I HA -0.286 3.881 4.170 -0.004 0.000 0.243 65 I C 2.787 178.859 176.117 -0.074 0.000 1.085 65 I CA 1.594 62.850 61.300 -0.072 0.000 1.347 65 I CB -0.337 37.581 38.000 -0.136 0.000 1.044 65 I HN 0.281 nan 8.210 nan 0.000 0.408 66 R N -0.152 120.294 120.500 -0.089 0.000 2.115 66 R HA -0.118 4.220 4.340 -0.004 0.000 0.230 66 R C 2.525 178.794 176.300 -0.050 0.000 1.111 66 R CA 1.369 57.424 56.100 -0.075 0.000 0.976 66 R CB -0.350 29.901 30.300 -0.082 0.000 0.870 66 R HN 0.272 nan 8.270 nan 0.000 0.445 67 S N 0.690 116.363 115.700 -0.045 0.000 2.383 67 S HA -0.091 4.377 4.470 -0.004 0.000 0.227 67 S C 1.650 176.233 174.600 -0.028 0.000 1.026 67 S CA 1.154 59.334 58.200 -0.034 0.000 0.981 67 S CB 0.116 63.297 63.200 -0.032 0.000 0.818 67 S HN 0.103 nan 8.310 nan 0.000 0.472 68 K N 0.879 121.262 120.400 -0.029 0.000 2.296 68 K HA 0.203 4.521 4.320 -0.004 0.000 0.200 68 K C 1.851 178.441 176.600 -0.016 0.000 1.048 68 K CA 0.507 56.782 56.287 -0.020 0.000 0.966 68 K CB -0.443 32.047 32.500 -0.016 0.000 0.754 68 K HN 0.490 nan 8.250 nan 0.000 0.466 69 I N 0.759 121.315 120.570 -0.023 0.000 2.277 69 I HA -0.176 3.991 4.170 -0.004 0.000 0.243 69 I C 2.346 178.453 176.117 -0.018 0.000 1.094 69 I CA 0.931 62.219 61.300 -0.020 0.000 1.393 69 I CB -0.350 37.632 38.000 -0.030 0.000 1.078 69 I HN -0.012 nan 8.210 nan 0.000 0.417 70 A N 1.239 124.046 122.820 -0.022 0.000 1.933 70 A HA -0.249 4.069 4.320 -0.004 0.000 0.218 70 A C 1.765 179.341 177.584 -0.014 0.000 1.175 70 A CA 2.185 54.210 52.037 -0.019 0.000 0.628 70 A CB -0.673 18.314 19.000 -0.021 0.000 0.814 70 A HN 0.607 nan 8.150 nan 0.000 0.444 71 D N -2.396 117.995 120.400 -0.014 0.000 2.340 71 D HA 0.287 4.925 4.640 -0.004 0.000 0.220 71 D C 1.126 177.421 176.300 -0.009 0.000 1.039 71 D CA 0.903 54.896 54.000 -0.012 0.000 0.866 71 D CB -0.513 40.280 40.800 -0.013 0.000 0.913 71 D HN 0.778 nan 8.370 nan 0.000 0.523 72 G N -0.377 108.418 108.800 -0.008 0.000 2.179 72 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.260 72 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.260 72 G C 1.318 176.216 174.900 -0.003 0.000 0.977 72 G CA 0.507 45.604 45.100 -0.005 0.000 0.641 72 G HN 0.337 nan 8.290 nan 0.000 0.533 73 S N -1.171 114.527 115.700 -0.004 0.000 2.368 73 S HA 0.250 4.718 4.470 -0.004 0.000 0.225 73 S C 1.227 175.829 174.600 0.004 0.000 1.030 73 S CA 1.591 59.790 58.200 -0.001 0.000 0.999 73 S CB -0.065 63.133 63.200 -0.003 0.000 0.844 73 S HN 1.788 nan 8.310 nan 0.000 0.459 74 V N -1.585 118.332 119.914 0.005 0.000 3.159 74 V HA 0.642 4.760 4.120 -0.004 0.000 0.308 74 V C -1.324 174.777 176.094 0.011 0.000 1.190 74 V CA -1.402 60.906 62.300 0.013 0.000 1.037 74 V CB 2.050 33.888 31.823 0.025 0.000 1.060 74 V HN -0.016 nan 8.190 nan 0.000 0.437 75 K N 0.401 120.812 120.400 0.019 0.000 2.123 75 K HA 0.554 4.872 4.320 -0.004 0.000 0.248 75 K C 0.650 177.268 176.600 0.030 0.000 0.969 75 K CA -0.932 55.367 56.287 0.021 0.000 0.882 75 K CB 1.854 34.369 32.500 0.025 0.000 1.080 75 K HN 0.733 nan 8.250 nan 0.000 0.441 76 R N 2.119 122.634 120.500 0.025 0.000 2.103 76 R HA -0.182 4.156 4.340 -0.004 0.000 0.242 76 R C 1.681 178.031 176.300 0.083 0.000 1.142 76 R CA 2.113 58.226 56.100 0.021 0.000 0.960 76 R CB -0.222 30.081 30.300 0.004 0.000 0.858 76 R HN 0.770 nan 8.270 nan 0.000 0.439 77 E N -0.238 120.026 120.200 0.108 0.000 2.338 77 E HA -0.175 4.173 4.350 -0.004 0.000 0.197 77 E C 0.405 177.080 176.600 0.124 0.000 1.007 77 E CA 1.254 57.735 56.400 0.135 0.000 0.849 77 E CB -0.189 29.573 29.700 0.104 0.000 0.774 77 E HN 0.418 nan 8.360 nan 0.000 0.506 78 D N 0.686 121.144 120.400 0.097 0.000 2.277 78 D HA 0.058 4.695 4.640 -0.004 0.000 0.208 78 D C 0.664 177.048 176.300 0.140 0.000 0.962 78 D CA 0.364 54.422 54.000 0.097 0.000 0.865 78 D CB 0.363 41.202 40.800 0.064 0.000 0.939 78 D HN 0.195 nan 8.370 nan 0.000 0.510 79 I N 0.697 121.353 120.570 0.144 0.000 2.385 79 I HA 0.203 4.370 4.170 -0.004 0.000 0.294 79 I C -0.350 175.914 176.117 0.245 0.000 0.988 79 I CA -0.717 60.694 61.300 0.184 0.000 1.265 79 I CB 0.985 39.054 38.000 0.114 0.000 1.388 79 I HN -0.208 nan 8.210 nan 0.000 0.480 80 F N 7.779 127.819 119.950 0.151 0.000 2.325 80 F HA 0.322 4.847 4.527 -0.003 0.000 0.369 80 F C -0.876 175.018 175.800 0.157 0.000 1.095 80 F CA -0.679 57.381 58.000 0.101 0.000 1.082 80 F CB 0.666 39.657 39.000 -0.015 0.000 1.289 80 F HN 0.362 nan 8.300 nan 0.000 0.462 81 Y N 5.062 125.269 120.300 -0.155 0.000 2.331 81 Y HA 0.521 5.069 4.550 -0.004 0.000 0.338 81 Y C -0.617 175.216 175.900 -0.112 0.000 0.992 81 Y CA -0.581 57.495 58.100 -0.040 0.000 1.121 81 Y CB 1.298 39.712 38.460 -0.078 0.000 1.184 81 Y HN 0.474 nan 8.280 nan 0.000 0.469 82 T N 4.948 119.181 114.554 -0.535 0.000 2.823 82 T HA 0.499 4.847 4.350 -0.004 0.000 0.279 82 T C -0.756 173.548 174.700 -0.659 0.000 0.998 82 T CA -0.576 61.276 62.100 -0.412 0.000 0.994 82 T CB 1.392 70.241 68.868 -0.030 0.000 0.960 82 T HN 0.615 nan 8.240 nan 0.000 0.448 83 S N 1.878 117.374 115.700 -0.341 0.000 2.745 83 S HA 0.776 5.244 4.470 -0.004 0.000 0.306 83 S C -1.534 173.034 174.600 -0.052 0.000 1.137 83 S CA -0.865 57.239 58.200 -0.160 0.000 0.900 83 S CB 0.994 64.198 63.200 0.006 0.000 1.176 83 S HN 0.624 nan 8.310 nan 0.000 0.520 84 K N 1.113 121.450 120.400 -0.104 0.000 2.498 84 K HA 0.408 4.726 4.320 -0.004 0.000 0.254 84 K C -1.697 174.795 176.600 -0.181 0.000 0.933 84 K CA -0.780 55.315 56.287 -0.320 0.000 0.806 84 K CB 1.906 34.178 32.500 -0.379 0.000 1.301 84 K HN 0.448 nan 8.250 nan 0.000 0.432 85 L N 3.445 124.396 121.223 -0.454 0.000 2.361 85 L HA 0.206 4.544 4.340 -0.004 0.000 0.278 85 L C -0.236 176.771 176.870 0.227 0.000 1.113 85 L CA 0.042 54.811 54.840 -0.119 0.000 0.849 85 L CB 0.195 42.135 42.059 -0.198 0.000 1.155 85 L HN 0.645 nan 8.230 nan 0.000 0.452 86 W N 4.573 125.935 121.300 0.103 0.000 2.129 86 W HA 0.087 4.744 4.660 -0.004 0.000 0.349 86 W C 0.617 177.274 176.519 0.230 0.000 1.279 86 W CA -0.500 56.985 57.345 0.233 0.000 1.306 86 W CB 1.243 30.929 29.460 0.377 0.000 1.140 86 W HN 0.662 nan 8.180 nan 0.000 0.613 87 S N 0.856 115.642 115.700 -1.524 0.000 2.515 87 S HA -0.162 4.306 4.470 -0.004 0.000 0.231 87 S C 1.553 175.570 174.600 -0.972 0.000 0.987 87 S CA 1.560 58.891 58.200 -1.448 0.000 0.936 87 S CB -0.245 62.005 63.200 -1.583 0.000 0.766 87 S HN 0.624 nan 8.310 nan 0.000 0.528 88 T N -1.331 112.863 114.554 -0.601 0.000 3.129 88 T HA 0.209 4.557 4.350 -0.004 0.000 0.251 88 T C 0.584 175.049 174.700 -0.392 0.000 1.117 88 T CA 0.163 62.039 62.100 -0.373 0.000 1.034 88 T CB -0.486 68.223 68.868 -0.264 0.000 0.968 88 T HN 0.357 nan 8.240 nan 0.000 0.526 89 F N 0.136 120.013 119.950 -0.122 0.000 2.735 89 F HA 0.444 4.969 4.527 -0.004 0.000 0.304 89 F C 1.719 177.590 175.800 0.118 0.000 1.119 89 F CA -0.955 57.054 58.000 0.015 0.000 1.280 89 F CB -0.198 38.827 39.000 0.042 0.000 0.994 89 F HN 0.282 nan 8.300 nan 0.000 0.520 90 H N -0.206 118.916 119.070 0.088 0.000 2.462 90 H HA 0.068 4.622 4.556 -0.004 0.000 0.292 90 H C 0.919 176.290 175.328 0.071 0.000 1.049 90 H CA 0.077 56.165 56.048 0.067 0.000 1.334 90 H CB 0.256 30.027 29.762 0.015 0.000 1.404 90 H HN 0.060 nan 8.280 nan 0.000 0.544 91 R N 2.153 122.760 120.500 0.178 0.000 2.502 91 R HA -0.054 4.284 4.340 -0.004 0.000 0.292 91 R C -1.581 174.787 176.300 0.114 0.000 0.998 91 R CA -1.151 55.017 56.100 0.114 0.000 1.056 91 R CB 0.326 30.669 30.300 0.070 0.000 0.939 91 R HN 0.267 nan 8.270 nan 0.000 0.411 92 P HA -0.260 nan 4.420 nan 0.000 0.216 92 P C 0.824 178.170 177.300 0.076 0.000 1.150 92 P CA 1.434 64.581 63.100 0.079 0.000 0.843 92 P CB 0.082 31.818 31.700 0.059 0.000 0.787 93 E N 0.453 120.695 120.200 0.069 0.000 2.409 93 E HA -0.121 4.227 4.350 -0.004 0.000 0.198 93 E C 1.699 178.351 176.600 0.087 0.000 1.024 93 E CA 0.837 57.276 56.400 0.064 0.000 0.861 93 E CB -0.915 28.815 29.700 0.050 0.000 0.788 93 E HN 0.341 nan 8.360 nan 0.000 0.521 94 L N 0.456 121.753 121.223 0.123 0.000 2.554 94 L HA 0.087 4.424 4.340 -0.004 0.000 0.225 94 L C 2.238 179.241 176.870 0.223 0.000 1.104 94 L CA -0.130 54.826 54.840 0.193 0.000 0.866 94 L CB 0.246 42.443 42.059 0.230 0.000 1.047 94 L HN -0.073 nan 8.230 nan 0.000 0.468 95 V N 0.328 120.341 119.914 0.164 0.000 2.283 95 V HA -0.231 3.886 4.120 -0.004 0.000 0.243 95 V C 2.652 178.806 176.094 0.100 0.000 1.039 95 V CA 1.859 64.254 62.300 0.159 0.000 1.016 95 V CB -0.475 31.425 31.823 0.129 0.000 0.650 95 V HN 0.444 nan 8.190 nan 0.000 0.449 96 R N 0.611 121.141 120.500 0.050 0.000 2.073 96 R HA -0.137 4.200 4.340 -0.004 0.000 0.234 96 R C -0.134 176.153 176.300 -0.022 0.000 1.134 96 R CA 1.935 58.030 56.100 -0.008 0.000 0.952 96 R CB -1.313 28.979 30.300 -0.014 0.000 0.850 96 R HN 0.424 nan 8.270 nan 0.000 0.433 97 P HA -0.083 nan 4.420 nan 0.000 0.218 97 P C 0.745 178.037 177.300 -0.013 0.000 1.148 97 P CA 1.861 64.973 63.100 0.020 0.000 0.822 97 P CB -0.065 31.677 31.700 0.069 0.000 0.784 98 A N -0.511 122.291 122.820 -0.030 0.000 1.902 98 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 98 A C 2.108 179.583 177.584 -0.181 0.000 1.181 98 A CA 1.499 53.402 52.037 -0.223 0.000 0.623 98 A CB -1.641 17.100 19.000 -0.431 0.000 0.818 98 A HN 0.160 nan 8.150 nan 0.000 0.443 99 L N 0.221 121.324 121.223 -0.200 0.000 2.056 99 L HA -0.112 4.226 4.340 -0.004 0.000 0.207 99 L C 2.127 178.841 176.870 -0.260 0.000 1.078 99 L CA 2.331 56.899 54.840 -0.453 0.000 0.749 99 L CB -0.884 40.742 42.059 -0.722 0.000 0.901 99 L HN 0.530 nan 8.230 nan 0.000 0.433 100 E N -0.573 119.531 120.200 -0.159 0.000 2.085 100 E HA -0.268 4.080 4.350 -0.004 0.000 0.194 100 E C 2.005 178.567 176.600 -0.063 0.000 0.994 100 E CA 1.370 57.713 56.400 -0.095 0.000 0.801 100 E CB -0.338 29.329 29.700 -0.056 0.000 0.743 100 E HN 0.647 nan 8.360 nan 0.000 0.453 101 N N 0.212 118.881 118.700 -0.051 0.000 2.142 101 N HA -0.124 4.613 4.740 -0.004 0.000 0.186 101 N C 1.841 177.353 175.510 0.003 0.000 1.023 101 N CA 0.961 54.005 53.050 -0.010 0.000 0.852 101 N CB 0.116 38.609 38.487 0.009 0.000 0.998 101 N HN -0.040 nan 8.380 nan 0.000 0.424 102 S N 1.047 116.737 115.700 -0.018 0.000 2.370 102 S HA -0.056 4.412 4.470 -0.004 0.000 0.226 102 S C 2.016 176.627 174.600 0.018 0.000 1.033 102 S CA 0.724 58.941 58.200 0.030 0.000 1.011 102 S CB -0.178 63.039 63.200 0.030 0.000 0.852 102 S HN 0.291 nan 8.310 nan 0.000 0.457 103 L N 0.514 121.713 121.223 -0.040 0.000 2.046 103 L HA -0.123 4.215 4.340 -0.004 0.000 0.208 103 L C 2.376 179.219 176.870 -0.044 0.000 1.077 103 L CA 1.209 56.019 54.840 -0.050 0.000 0.747 103 L CB -0.328 41.684 42.059 -0.077 0.000 0.896 103 L HN 0.172 nan 8.230 nan 0.000 0.432 104 K N 0.110 120.492 120.400 -0.029 0.000 2.097 104 K HA -0.121 4.197 4.320 -0.004 0.000 0.205 104 K C 2.046 178.640 176.600 -0.010 0.000 1.050 104 K CA 1.085 57.360 56.287 -0.019 0.000 0.938 104 K CB -0.012 32.484 32.500 -0.007 0.000 0.718 104 K HN 0.159 nan 8.250 nan 0.000 0.442 105 K N -0.119 120.286 120.400 0.009 0.000 2.026 105 K HA -0.072 4.245 4.320 -0.004 0.000 0.208 105 K C 2.033 178.630 176.600 -0.006 0.000 1.048 105 K CA 1.437 57.736 56.287 0.020 0.000 0.929 105 K CB -0.148 32.385 32.500 0.054 0.000 0.713 105 K HN 0.130 nan 8.250 nan 0.000 0.439 106 A N 0.746 123.549 122.820 -0.028 0.000 2.167 106 A HA -0.083 4.235 4.320 -0.004 0.000 0.214 106 A C 0.264 177.768 177.584 -0.134 0.000 1.151 106 A CA 0.387 52.360 52.037 -0.107 0.000 0.735 106 A CB 0.020 18.897 19.000 -0.204 0.000 0.802 106 A HN 0.298 nan 8.150 nan 0.000 0.467 107 Q N -1.384 118.361 119.800 -0.092 0.000 2.451 107 Q HA -0.179 4.159 4.340 -0.004 0.000 0.305 107 Q C -0.757 175.167 176.000 -0.127 0.000 1.345 107 Q CA 0.917 56.666 55.803 -0.089 0.000 0.854 107 Q CB -2.098 26.599 28.738 -0.070 0.000 1.162 107 Q HN 0.683 nan 8.270 nan 0.000 0.440 108 L N -0.909 120.220 121.223 -0.157 0.000 2.333 108 L HA 0.337 4.674 4.340 -0.004 0.000 0.269 108 L C 1.434 178.210 176.870 -0.156 0.000 1.010 108 L CA -0.654 54.059 54.840 -0.212 0.000 0.818 108 L CB 1.145 43.006 42.059 -0.331 0.000 1.306 108 L HN -0.116 nan 8.230 nan 0.000 0.430 109 D N -0.225 120.080 120.400 -0.158 0.000 2.234 109 D HA -0.045 4.593 4.640 -0.004 0.000 0.205 109 D C -0.723 175.611 176.300 0.056 0.000 0.962 109 D CA 1.156 55.140 54.000 -0.026 0.000 0.855 109 D CB 0.336 41.178 40.800 0.070 0.000 0.951 109 D HN 0.383 nan 8.370 nan 0.000 0.500 110 Y N -2.360 117.893 120.300 -0.078 0.000 2.624 110 Y HA 0.459 5.006 4.550 -0.004 0.000 0.334 110 Y C -0.985 174.874 175.900 -0.067 0.000 1.155 110 Y CA -1.841 56.202 58.100 -0.095 0.000 1.046 110 Y CB 0.606 38.999 38.460 -0.111 0.000 1.316 110 Y HN -0.200 nan 8.280 nan 0.000 0.457 111 V N -0.785 119.157 119.914 0.048 0.000 2.617 111 V HA 0.400 4.518 4.120 -0.004 0.000 0.298 111 V C 0.232 176.356 176.094 0.049 0.000 1.048 111 V CA -0.363 61.961 62.300 0.041 0.000 0.964 111 V CB 1.825 33.651 31.823 0.005 0.000 1.004 111 V HN 1.008 nan 8.190 nan 0.000 0.466 112 D N 1.344 121.651 120.400 -0.155 0.000 2.224 112 D HA 0.059 4.697 4.640 -0.004 0.000 0.205 112 D C 0.128 176.115 176.300 -0.521 0.000 0.965 112 D CA 1.458 55.170 54.000 -0.480 0.000 0.852 112 D CB 0.569 40.688 40.800 -1.136 0.000 0.947 112 D HN 0.442 nan 8.370 nan 0.000 0.494 113 L N -0.134 120.870 121.223 -0.365 0.000 2.493 113 L HA 0.326 4.664 4.340 -0.004 0.000 0.265 113 L C -2.004 174.872 176.870 0.010 0.000 0.954 113 L CA -0.919 53.839 54.840 -0.137 0.000 0.844 113 L CB 2.176 44.221 42.059 -0.023 0.000 1.302 113 L HN -0.240 nan 8.230 nan 0.000 0.405 114 Y N 5.039 125.272 120.300 -0.111 0.000 2.350 114 Y HA 0.750 5.297 4.550 -0.004 0.000 0.338 114 Y C -1.379 174.492 175.900 -0.048 0.000 0.961 114 Y CA -1.032 57.010 58.100 -0.098 0.000 1.100 114 Y CB 1.482 39.880 38.460 -0.103 0.000 1.179 114 Y HN 0.566 nan 8.280 nan 0.000 0.454 115 L N 6.453 127.472 121.223 -0.340 0.000 2.334 115 L HA 0.536 4.874 4.340 -0.004 0.000 0.273 115 L C -0.400 176.258 176.870 -0.352 0.000 1.013 115 L CA -1.149 53.538 54.840 -0.255 0.000 0.816 115 L CB 2.134 44.087 42.059 -0.176 0.000 1.278 115 L HN 0.516 nan 8.230 nan 0.000 0.431 116 I N 1.582 122.059 120.570 -0.155 0.000 2.494 116 I HA -0.069 4.099 4.170 -0.004 0.000 0.289 116 I C 1.354 177.506 176.117 0.059 0.000 1.106 116 I CA 0.232 61.506 61.300 -0.044 0.000 1.369 116 I CB 0.419 38.438 38.000 0.032 0.000 1.410 116 I HN 0.702 nan 8.210 nan 0.000 0.523 117 H N 3.942 123.026 119.070 0.024 0.000 2.387 117 H HA -0.095 4.458 4.556 -0.004 0.000 0.299 117 H C 0.850 176.223 175.328 0.075 0.000 1.099 117 H CA 1.167 57.255 56.048 0.068 0.000 1.315 117 H CB 0.466 30.366 29.762 0.231 0.000 1.380 117 H HN 0.608 nan 8.280 nan 0.000 0.513 118 S N -1.694 114.158 115.700 0.254 0.000 2.543 118 S HA 0.174 4.642 4.470 -0.004 0.000 0.274 118 S C -2.463 172.199 174.600 0.104 0.000 1.149 118 S CA -1.171 57.085 58.200 0.093 0.000 0.866 118 S CB 1.889 65.009 63.200 -0.134 0.000 1.111 118 S HN 0.027 nan 8.310 nan 0.000 0.457 119 P HA 0.153 nan 4.420 nan 0.000 0.241 119 P C 0.159 177.328 177.300 -0.218 0.000 1.191 119 P CA 0.316 63.239 63.100 -0.295 0.000 0.771 119 P CB -0.126 31.100 31.700 -0.789 0.000 0.929 120 M N 0.515 119.896 119.600 -0.365 0.000 2.725 120 M HA 0.148 4.626 4.480 -0.004 0.000 0.322 120 M C 0.025 175.998 176.300 -0.546 0.000 1.393 120 M CA -0.062 54.730 55.300 -0.846 0.000 1.452 120 M CB -0.040 31.858 32.600 -1.170 0.000 1.242 120 M HN -0.208 nan 8.290 nan 0.000 0.487 121 S N 3.535 119.156 115.700 -0.131 0.000 2.549 121 S HA 0.391 4.858 4.470 -0.004 0.000 0.286 121 S C -0.054 174.550 174.600 0.006 0.000 1.314 121 S CA -0.185 57.931 58.200 -0.138 0.000 1.062 121 S CB 0.466 63.745 63.200 0.131 0.000 0.865 121 S HN 0.512 nan 8.310 nan 0.000 0.498 122 L N 2.258 123.374 121.223 -0.178 0.000 2.341 122 L HA 0.494 4.832 4.340 -0.004 0.000 0.267 122 L C 0.281 177.120 176.870 -0.052 0.000 1.009 122 L CA -1.139 53.695 54.840 -0.010 0.000 0.819 122 L CB 1.143 43.181 42.059 -0.035 0.000 1.323 122 L HN 0.395 nan 8.230 nan 0.000 0.425 123 K N 2.684 123.090 120.400 0.010 0.000 2.436 123 K HA 0.175 4.492 4.320 -0.004 0.000 0.275 123 K C -2.308 174.255 176.600 -0.061 0.000 0.999 123 K CA -1.338 54.939 56.287 -0.017 0.000 0.980 123 K CB 0.597 33.094 32.500 -0.004 0.000 0.919 123 K HN 0.253 nan 8.250 nan 0.000 0.484 124 P HA -0.045 nan 4.420 nan 0.000 0.268 124 P C 0.410 177.649 177.300 -0.102 0.000 1.205 124 P CA 0.262 63.279 63.100 -0.138 0.000 0.771 124 P CB 0.400 32.029 31.700 -0.119 0.000 0.858 125 G N 2.708 111.430 108.800 -0.131 0.000 2.909 125 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.385 125 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.385 125 G C -0.367 174.522 174.900 -0.018 0.000 1.436 125 G CA 0.756 45.818 45.100 -0.063 0.000 0.949 125 G HN 0.948 nan 8.290 nan 0.000 0.556 139 F N 1.536 121.472 119.950 -0.024 0.000 2.399 139 F HA 0.653 5.178 4.527 -0.003 0.000 0.342 139 F C 0.294 176.065 175.800 -0.049 0.000 1.106 139 F CA -0.305 57.660 58.000 -0.058 0.000 1.196 139 F CB 0.313 39.157 39.000 -0.261 0.000 1.163 139 F HN 0.456 nan 8.300 nan 0.000 0.547 140 D N 1.454 121.968 120.400 0.190 0.000 2.340 140 D HA 0.537 5.175 4.640 -0.004 0.000 0.240 140 D C -0.957 175.391 176.300 0.081 0.000 1.001 140 D CA -0.429 53.627 54.000 0.094 0.000 0.888 140 D CB 1.559 42.392 40.800 0.055 0.000 1.310 140 D HN 0.344 nan 8.370 nan 0.000 0.474 141 I N 2.353 122.955 120.570 0.054 0.000 2.354 141 I HA 0.336 4.504 4.170 -0.004 0.000 0.286 141 I C -0.745 175.402 176.117 0.051 0.000 1.007 141 I CA -0.732 60.594 61.300 0.044 0.000 1.167 141 I CB 1.512 39.525 38.000 0.021 0.000 1.320 141 I HN -0.007 nan 8.210 nan 0.000 0.458 142 V N 4.463 124.418 119.914 0.068 0.000 2.638 142 V HA 0.225 4.343 4.120 -0.004 0.000 0.306 142 V C -0.357 175.767 176.094 0.051 0.000 1.052 142 V CA -0.744 61.599 62.300 0.072 0.000 0.885 142 V CB 2.239 34.136 31.823 0.122 0.000 0.999 142 V HN 0.605 nan 8.190 nan 0.000 0.424 143 D N 3.762 124.186 120.400 0.040 0.000 2.349 143 D HA 0.125 4.763 4.640 -0.004 0.000 0.266 143 D C 1.036 177.361 176.300 0.041 0.000 1.293 143 D CA 0.203 54.221 54.000 0.030 0.000 0.926 143 D CB 0.965 41.784 40.800 0.031 0.000 1.090 143 D HN 0.493 nan 8.370 nan 0.000 0.502 144 L N 3.068 124.305 121.223 0.025 0.000 2.456 144 L HA -0.139 4.198 4.340 -0.004 0.000 0.224 144 L C 2.295 179.240 176.870 0.125 0.000 1.148 144 L CA 0.155 55.021 54.840 0.044 0.000 0.825 144 L CB -0.214 41.856 42.059 0.018 0.000 0.937 144 L HN 0.532 nan 8.230 nan 0.000 0.450 145 C N -0.269 119.094 119.300 0.105 0.000 2.422 145 C HA -0.151 4.307 4.460 -0.004 0.000 0.279 145 C C 3.070 178.160 174.990 0.166 0.000 1.305 145 C CA 1.526 60.633 59.018 0.148 0.000 1.757 145 C CB -0.933 26.861 27.740 0.091 0.000 1.962 145 C HN 0.684 nan 8.230 nan 0.000 0.499 146 T N -1.483 113.137 114.554 0.111 0.000 2.812 146 T HA -0.138 4.210 4.350 -0.004 0.000 0.264 146 T C 1.556 176.315 174.700 0.098 0.000 1.042 146 T CA 2.207 64.362 62.100 0.091 0.000 1.140 146 T CB -0.833 68.075 68.868 0.066 0.000 0.870 146 T HN 0.479 nan 8.240 nan 0.000 0.445 147 T N 0.440 115.057 114.554 0.105 0.000 2.720 147 T HA -0.105 4.243 4.350 -0.004 0.000 0.268 147 T C 1.442 176.219 174.700 0.129 0.000 1.037 147 T CA 1.230 63.385 62.100 0.093 0.000 1.144 147 T CB -0.655 68.229 68.868 0.026 0.000 0.864 147 T HN 0.557 nan 8.240 nan 0.000 0.444 148 W N 2.027 123.331 121.300 0.006 0.000 2.358 148 W HA -0.141 4.517 4.660 -0.003 0.000 0.303 148 W C 1.956 178.498 176.519 0.039 0.000 1.208 148 W CA 1.311 58.666 57.345 0.017 0.000 1.274 148 W CB -0.151 29.321 29.460 0.019 0.000 1.138 148 W HN 0.420 nan 8.180 nan 0.000 0.515 149 E N 0.241 120.477 120.200 0.060 0.000 2.085 149 E HA -0.215 4.133 4.350 -0.004 0.000 0.194 149 E C 2.343 178.888 176.600 -0.092 0.000 0.994 149 E CA 1.617 58.001 56.400 -0.027 0.000 0.801 149 E CB -0.442 29.283 29.700 0.042 0.000 0.743 149 E HN 0.233 nan 8.360 nan 0.000 0.453 150 A N 0.829 123.616 122.820 -0.056 0.000 1.969 150 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 150 A C 2.107 179.627 177.584 -0.107 0.000 1.169 150 A CA 1.033 53.042 52.037 -0.047 0.000 0.635 150 A CB -0.231 18.775 19.000 0.010 0.000 0.810 150 A HN 0.117 nan 8.150 nan 0.000 0.445 151 M N -0.270 119.199 119.600 -0.218 0.000 2.117 151 M HA -0.149 4.329 4.480 -0.004 0.000 0.262 151 M C 1.882 177.944 176.300 -0.396 0.000 1.065 151 M CA 1.502 56.599 55.300 -0.337 0.000 1.114 151 M CB -1.435 30.780 32.600 -0.641 0.000 1.361 151 M HN 0.535 nan 8.290 nan 0.000 0.408 152 E N 0.363 120.280 120.200 -0.472 0.000 2.085 152 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 152 E C 2.024 178.604 176.600 -0.034 0.000 0.994 152 E CA 1.223 57.516 56.400 -0.179 0.000 0.801 152 E CB -0.148 29.489 29.700 -0.104 0.000 0.743 152 E HN 0.519 nan 8.360 nan 0.000 0.453 153 K N 0.123 120.484 120.400 -0.065 0.000 2.147 153 K HA -0.107 4.211 4.320 -0.004 0.000 0.205 153 K C 2.227 178.799 176.600 -0.046 0.000 1.049 153 K CA 1.091 57.361 56.287 -0.029 0.000 0.936 153 K CB -0.120 32.363 32.500 -0.028 0.000 0.722 153 K HN 0.187 nan 8.250 nan 0.000 0.446 154 C N 1.069 120.320 119.300 -0.081 0.000 2.440 154 C HA -0.074 4.384 4.460 -0.004 0.000 0.278 154 C C 2.581 177.504 174.990 -0.113 0.000 1.295 154 C CA 0.553 59.512 59.018 -0.098 0.000 1.738 154 C CB -0.460 27.215 27.740 -0.109 0.000 1.987 154 C HN 0.489 nan 8.230 nan 0.000 0.492 155 K N 0.917 121.232 120.400 -0.141 0.000 2.025 155 K HA -0.161 4.157 4.320 -0.004 0.000 0.207 155 K C 1.527 178.051 176.600 -0.127 0.000 1.049 155 K CA 1.719 57.888 56.287 -0.197 0.000 0.933 155 K CB -0.250 32.013 32.500 -0.395 0.000 0.714 155 K HN 0.357 nan 8.250 nan 0.000 0.438 156 D N 0.306 120.691 120.400 -0.025 0.000 2.178 156 D HA -0.131 4.507 4.640 -0.004 0.000 0.201 156 D C 1.528 177.823 176.300 -0.009 0.000 0.980 156 D CA 1.276 55.296 54.000 0.033 0.000 0.842 156 D CB 0.016 40.873 40.800 0.094 0.000 0.948 156 D HN 0.389 nan 8.370 nan 0.000 0.472 157 A N -0.417 122.385 122.820 -0.030 0.000 2.208 157 A HA 0.360 4.678 4.320 -0.004 0.000 0.209 157 A C 1.811 179.366 177.584 -0.048 0.000 1.161 157 A CA 1.221 53.238 52.037 -0.034 0.000 0.782 157 A CB -0.042 18.936 19.000 -0.036 0.000 0.816 157 A HN 0.256 nan 8.150 nan 0.000 0.477 158 G N -1.705 107.053 108.800 -0.070 0.000 2.157 158 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.248 158 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.248 158 G C 0.654 175.511 174.900 -0.072 0.000 0.979 158 G CA 0.525 45.573 45.100 -0.087 0.000 0.650 158 G HN 0.355 nan 8.290 nan 0.000 0.529 159 L N 0.495 121.673 121.223 -0.075 0.000 2.093 159 L HA 0.495 4.832 4.340 -0.004 0.000 0.208 159 L C 1.887 178.709 176.870 -0.081 0.000 1.085 159 L CA 2.328 57.121 54.840 -0.078 0.000 0.755 159 L CB -0.201 41.778 42.059 -0.132 0.000 0.904 159 L HN 0.754 nan 8.230 nan 0.000 0.435 160 A N -1.567 121.186 122.820 -0.113 0.000 2.356 160 A HA 0.472 4.790 4.320 -0.004 0.000 0.310 160 A C 0.689 178.176 177.584 -0.160 0.000 1.075 160 A CA -0.689 51.283 52.037 -0.110 0.000 0.746 160 A CB 1.054 19.996 19.000 -0.097 0.000 1.221 160 A HN -0.108 nan 8.150 nan 0.000 0.443 161 K N 0.776 121.044 120.400 -0.220 0.000 2.057 161 K HA 0.046 4.363 4.320 -0.004 0.000 0.206 161 K C 0.333 176.774 176.600 -0.265 0.000 1.050 161 K CA 1.288 57.331 56.287 -0.406 0.000 0.935 161 K CB -0.132 31.912 32.500 -0.759 0.000 0.715 161 K HN 0.606 nan 8.250 nan 0.000 0.439 162 S N 0.023 115.616 115.700 -0.178 0.000 2.570 162 S HA 0.622 5.090 4.470 -0.004 0.000 0.286 162 S C -0.224 174.358 174.600 -0.030 0.000 1.099 162 S CA -0.961 57.208 58.200 -0.052 0.000 0.913 162 S CB 2.137 65.373 63.200 0.059 0.000 1.085 162 S HN 0.247 nan 8.310 nan 0.000 0.480 163 I N -1.064 119.510 120.570 0.006 0.000 2.689 163 I HA 1.031 5.198 4.170 -0.004 0.000 0.299 163 I C 0.048 176.316 176.117 0.253 0.000 1.059 163 I CA -0.772 60.560 61.300 0.054 0.000 1.055 163 I CB 1.916 39.813 38.000 -0.173 0.000 1.243 163 I HN 0.752 nan 8.210 nan 0.000 0.425 164 G N 3.180 112.131 108.800 0.252 0.000 2.749 164 G HA2 0.707 4.665 3.960 -0.004 0.000 0.300 164 G HA3 0.707 4.665 3.960 -0.004 0.000 0.300 164 G C -1.135 173.793 174.900 0.047 0.000 1.352 164 G CA -0.271 44.938 45.100 0.181 0.000 0.789 164 G HN 1.063 nan 8.290 nan 0.000 0.509 165 V N -3.029 116.758 119.914 -0.211 0.000 3.155 165 V HA 0.964 5.082 4.120 -0.004 0.000 0.313 165 V C -0.339 175.592 176.094 -0.272 0.000 1.162 165 V CA -0.620 61.403 62.300 -0.463 0.000 1.048 165 V CB 1.469 32.482 31.823 -1.350 0.000 1.092 165 V HN 1.403 nan 8.190 nan 0.000 0.447 166 S N 1.087 116.689 115.700 -0.163 0.000 2.536 166 S HA 0.545 5.013 4.470 -0.004 0.000 0.271 166 S C -0.181 174.559 174.600 0.232 0.000 1.134 166 S CA -0.006 58.224 58.200 0.051 0.000 0.897 166 S CB 0.977 64.202 63.200 0.042 0.000 1.094 166 S HN 1.299 nan 8.310 nan 0.000 0.473 167 N N 0.971 119.791 118.700 0.201 0.000 2.782 167 N HA -0.143 4.594 4.740 -0.004 0.000 0.251 167 N C -1.095 174.489 175.510 0.123 0.000 1.101 167 N CA 0.875 53.996 53.050 0.119 0.000 0.764 167 N CB -1.456 37.035 38.487 0.008 0.000 1.122 167 N HN 0.458 nan 8.380 nan 0.000 0.561 168 F N 1.731 121.615 119.950 -0.110 0.000 2.384 168 F HA 0.301 4.826 4.527 -0.004 0.000 0.338 168 F C 1.472 177.198 175.800 -0.123 0.000 1.103 168 F CA -1.045 56.876 58.000 -0.133 0.000 1.157 168 F CB 0.677 39.608 39.000 -0.115 0.000 1.167 168 F HN 0.077 nan 8.300 nan 0.000 0.529 169 N N 1.565 120.233 118.700 -0.054 0.000 2.476 169 N HA 0.250 4.988 4.740 -0.004 0.000 0.287 169 N C 1.035 176.479 175.510 -0.110 0.000 1.262 169 N CA -0.619 52.381 53.050 -0.082 0.000 0.980 169 N CB 0.315 38.708 38.487 -0.158 0.000 1.163 169 N HN 0.562 nan 8.380 nan 0.000 0.592 170 R N -0.173 120.172 120.500 -0.258 0.000 2.083 170 R HA -0.057 4.281 4.340 -0.004 0.000 0.237 170 R C 1.751 177.802 176.300 -0.415 0.000 1.137 170 R CA 1.454 57.243 56.100 -0.518 0.000 0.951 170 R CB -0.111 29.636 30.300 -0.922 0.000 0.851 170 R HN 0.584 nan 8.270 nan 0.000 0.434 171 R N -0.010 120.284 120.500 -0.342 0.000 2.092 171 R HA -0.107 4.231 4.340 -0.004 0.000 0.231 171 R C 2.480 178.683 176.300 -0.160 0.000 1.119 171 R CA 1.700 57.652 56.100 -0.246 0.000 0.970 171 R CB -0.108 30.056 30.300 -0.228 0.000 0.864 171 R HN 0.437 nan 8.270 nan 0.000 0.440 172 Q N 0.333 120.036 119.800 -0.162 0.000 2.119 172 Q HA -0.105 4.232 4.340 -0.004 0.000 0.201 172 Q C 2.148 178.208 176.000 0.100 0.000 0.972 172 Q CA 1.113 56.829 55.803 -0.146 0.000 0.847 172 Q CB -0.018 28.455 28.738 -0.442 0.000 0.903 172 Q HN 0.336 nan 8.270 nan 0.000 0.433 173 L N 0.540 121.853 121.223 0.151 0.000 2.017 173 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 173 L C 2.197 179.107 176.870 0.068 0.000 1.073 173 L CA 1.272 56.199 54.840 0.144 0.000 0.745 173 L CB -0.381 41.808 42.059 0.218 0.000 0.894 173 L HN 0.260 nan 8.230 nan 0.000 0.432 174 E N -0.261 119.967 120.200 0.047 0.000 2.118 174 E HA -0.249 4.099 4.350 -0.004 0.000 0.195 174 E C 2.329 178.926 176.600 -0.005 0.000 0.992 174 E CA 1.246 57.672 56.400 0.043 0.000 0.804 174 E CB -0.106 29.584 29.700 -0.018 0.000 0.741 174 E HN 0.470 nan 8.360 nan 0.000 0.458 175 M N 0.116 119.700 119.600 -0.027 0.000 2.108 175 M HA -0.188 4.290 4.480 -0.004 0.000 0.261 175 M C 2.332 178.610 176.300 -0.037 0.000 1.066 175 M CA 1.389 56.671 55.300 -0.031 0.000 1.107 175 M CB -0.389 32.187 32.600 -0.040 0.000 1.356 175 M HN 0.177 nan 8.290 nan 0.000 0.406 176 I N 0.131 120.656 120.570 -0.075 0.000 2.233 176 I HA -0.264 3.904 4.170 -0.004 0.000 0.243 176 I C 2.271 178.295 176.117 -0.156 0.000 1.093 176 I CA 0.981 62.166 61.300 -0.192 0.000 1.380 176 I CB -0.278 37.429 38.000 -0.489 0.000 1.067 176 I HN 0.240 nan 8.210 nan 0.000 0.413 177 L N 0.656 121.813 121.223 -0.110 0.000 2.131 177 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 177 L C 1.547 178.403 176.870 -0.023 0.000 1.092 177 L CA 1.131 55.934 54.840 -0.061 0.000 0.759 177 L CB -0.577 41.474 42.059 -0.014 0.000 0.903 177 L HN 0.351 nan 8.230 nan 0.000 0.435 178 N N -0.250 118.442 118.700 -0.013 0.000 2.336 178 N HA -0.003 4.735 4.740 -0.004 0.000 0.189 178 N C 0.423 175.933 175.510 -0.000 0.000 1.113 178 N CA 0.192 53.240 53.050 -0.002 0.000 0.858 178 N CB 0.146 38.635 38.487 0.002 0.000 0.970 178 N HN 0.250 nan 8.380 nan 0.000 0.471 179 K N 2.460 122.860 120.400 0.001 0.000 2.484 179 K HA 0.070 4.388 4.320 -0.004 0.000 0.280 179 K C -2.393 174.222 176.600 0.024 0.000 1.013 179 K CA -1.134 55.165 56.287 0.021 0.000 1.029 179 K CB 0.444 32.972 32.500 0.047 0.000 0.902 179 K HN -0.109 nan 8.250 nan 0.000 0.481 180 P HA 0.017 nan 4.420 nan 0.000 0.264 180 P C 0.107 177.419 177.300 0.019 0.000 1.193 180 P CA 0.535 63.644 63.100 0.015 0.000 0.763 180 P CB 0.700 32.407 31.700 0.012 0.000 0.810 181 G N 1.956 110.761 108.800 0.008 0.000 2.153 181 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.252 181 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.252 181 G C 0.020 174.921 174.900 0.002 0.000 0.994 181 G CA -0.227 44.872 45.100 -0.001 0.000 0.698 181 G HN 0.610 nan 8.290 nan 0.000 0.521 182 L N 0.073 121.310 121.223 0.024 0.000 2.615 182 L HA 0.363 4.701 4.340 -0.004 0.000 0.284 182 L C 1.513 178.369 176.870 -0.023 0.000 1.237 182 L CA 1.845 56.718 54.840 0.055 0.000 0.905 182 L CB 0.557 42.653 42.059 0.063 0.000 1.149 182 L HN 0.287 nan 8.230 nan 0.000 0.499 183 K N 3.348 123.702 120.400 -0.078 0.000 2.214 183 K HA 0.115 4.433 4.320 -0.004 0.000 0.201 183 K C -0.676 175.624 176.600 -0.499 0.000 1.049 183 K CA 0.337 56.392 56.287 -0.386 0.000 0.978 183 K CB 0.298 32.436 32.500 -0.604 0.000 0.842 183 K HN 0.579 nan 8.250 nan 0.000 0.474 184 Y N 1.441 121.852 120.300 0.186 0.000 2.346 184 Y HA 0.337 4.885 4.550 -0.005 0.000 0.332 184 Y C -0.709 175.410 175.900 0.365 0.000 0.985 184 Y CA -1.280 56.948 58.100 0.213 0.000 1.112 184 Y CB 1.512 40.064 38.460 0.154 0.000 1.170 184 Y HN -0.237 nan 8.280 nan 0.000 0.447 185 K N 4.160 124.761 120.400 0.335 0.000 2.355 185 K HA 0.193 4.511 4.320 -0.004 0.000 0.270 185 K C -2.522 174.226 176.600 0.247 0.000 1.003 185 K CA -1.525 54.867 56.287 0.175 0.000 0.957 185 K CB 0.174 32.707 32.500 0.054 0.000 0.939 185 K HN 0.296 nan 8.250 nan 0.000 0.482 186 P HA -0.103 nan 4.420 nan 0.000 0.265 186 P C 0.783 178.110 177.300 0.046 0.000 1.193 186 P CA -0.036 63.075 63.100 0.018 0.000 0.765 186 P CB 0.510 31.993 31.700 -0.362 0.000 0.823 187 V N 1.092 121.066 119.914 0.100 0.000 2.871 187 V HA -0.007 4.110 4.120 -0.004 0.000 0.256 187 V C 0.742 176.846 176.094 0.016 0.000 1.082 187 V CA 1.047 63.380 62.300 0.055 0.000 1.105 187 V CB -1.197 30.676 31.823 0.082 0.000 0.713 187 V HN 0.722 nan 8.190 nan 0.000 0.473 188 C N -0.987 118.315 119.300 0.003 0.000 3.311 188 C HA 0.764 5.222 4.460 -0.004 0.000 0.325 188 C C -1.020 173.936 174.990 -0.056 0.000 1.352 188 C CA -0.730 58.281 59.018 -0.012 0.000 1.308 188 C CB 1.051 28.809 27.740 0.030 0.000 1.619 188 C HN 0.392 nan 8.230 nan 0.000 0.469 189 N N 1.275 119.950 118.700 -0.042 0.000 2.531 189 N HA 0.310 5.048 4.740 -0.004 0.000 0.268 189 N C -1.170 174.342 175.510 0.003 0.000 1.023 189 N CA 0.086 53.105 53.050 -0.052 0.000 0.896 189 N CB 1.597 40.065 38.487 -0.031 0.000 1.233 189 N HN 0.924 nan 8.380 nan 0.000 0.512 190 Q N 3.268 123.086 119.800 0.031 0.000 2.314 190 Q HA 0.489 4.827 4.340 -0.004 0.000 0.257 190 Q C -0.739 175.353 176.000 0.152 0.000 0.975 190 Q CA -0.505 55.359 55.803 0.102 0.000 0.933 190 Q CB 0.589 29.405 28.738 0.129 0.000 1.195 190 Q HN 0.490 nan 8.270 nan 0.000 0.426 191 V N 0.484 120.411 119.914 0.022 0.000 3.130 191 V HA 0.507 4.625 4.120 -0.004 0.000 0.310 191 V C -0.691 174.958 176.094 -0.742 0.000 1.158 191 V CA -1.225 60.970 62.300 -0.176 0.000 1.029 191 V CB 1.797 33.570 31.823 -0.083 0.000 1.057 191 V HN 0.856 nan 8.190 nan 0.000 0.436 192 E N 0.687 120.293 120.200 -0.990 0.000 2.366 192 E HA 0.392 4.740 4.350 -0.004 0.000 0.266 192 E C -0.956 175.486 176.600 -0.263 0.000 1.015 192 E CA -0.009 55.915 56.400 -0.794 0.000 0.906 192 E CB 0.699 30.359 29.700 -0.067 0.000 0.979 192 E HN 0.995 nan 8.360 nan 0.000 0.443 193 C N 6.037 125.237 119.300 -0.167 0.000 2.832 193 C HA 0.560 5.018 4.460 -0.004 0.000 0.383 193 C C -1.762 173.229 174.990 0.002 0.000 1.046 193 C CA -0.381 58.530 59.018 -0.179 0.000 1.242 193 C CB -0.110 27.540 27.740 -0.150 0.000 1.693 193 C HN 1.052 nan 8.230 nan 0.000 0.497 194 H N 2.577 121.752 119.070 0.175 0.000 2.917 194 H HA 0.490 5.044 4.556 -0.003 0.000 0.299 194 H C -2.974 172.455 175.328 0.167 0.000 1.418 194 H CA -1.271 54.888 56.048 0.186 0.000 1.138 194 H CB 0.046 29.921 29.762 0.188 0.000 1.830 194 H HN 0.056 nan 8.280 nan 0.000 0.514 195 P HA -0.133 nan 4.420 nan 0.000 0.223 195 P C 0.406 177.867 177.300 0.267 0.000 1.144 195 P CA 1.314 64.423 63.100 0.015 0.000 0.783 195 P CB -0.000 31.550 31.700 -0.249 0.000 0.771 196 Y N -2.922 117.647 120.300 0.447 0.000 2.511 196 Y HA 0.257 4.805 4.550 -0.004 0.000 0.279 196 Y C 0.777 176.832 175.900 0.258 0.000 1.157 196 Y CA -0.279 58.007 58.100 0.311 0.000 1.300 196 Y CB -0.226 38.408 38.460 0.291 0.000 1.052 196 Y HN -0.103 nan 8.280 nan 0.000 0.529 197 F N 1.481 121.425 119.950 -0.011 0.000 3.020 197 F HA 0.232 4.758 4.527 -0.002 0.000 0.389 197 F C 0.365 176.029 175.800 -0.228 0.000 1.265 197 F CA -1.548 56.331 58.000 -0.202 0.000 1.195 197 F CB -0.294 38.496 39.000 -0.350 0.000 2.250 197 F HN -0.045 nan 8.300 nan 0.000 0.627 198 N N 1.548 120.174 118.700 -0.124 0.000 2.412 198 N HA -0.019 4.718 4.740 -0.004 0.000 0.184 198 N C 0.358 175.747 175.510 -0.201 0.000 1.101 198 N CA 0.357 53.362 53.050 -0.076 0.000 0.881 198 N CB -0.009 38.562 38.487 0.140 0.000 0.969 198 N HN 0.294 nan 8.380 nan 0.000 0.459 199 R N -0.460 119.814 120.500 -0.376 0.000 3.641 199 R HA -0.169 4.169 4.340 -0.004 0.000 0.286 199 R C 0.990 177.164 176.300 -0.210 0.000 1.153 199 R CA 0.886 56.768 56.100 -0.363 0.000 0.775 199 R CB -3.279 26.801 30.300 -0.367 0.000 1.215 199 R HN 0.691 nan 8.270 nan 0.000 0.474 200 S N -0.405 115.193 115.700 -0.170 0.000 2.382 200 S HA -0.121 4.347 4.470 -0.004 0.000 0.228 200 S C 1.659 176.146 174.600 -0.189 0.000 1.027 200 S CA 1.093 59.208 58.200 -0.141 0.000 0.991 200 S CB 0.064 63.206 63.200 -0.097 0.000 0.823 200 S HN 0.538 nan 8.310 nan 0.000 0.469 201 K N 0.461 120.686 120.400 -0.291 0.000 2.057 201 K HA 0.092 4.410 4.320 -0.004 0.000 0.206 201 K C 2.146 178.494 176.600 -0.420 0.000 1.050 201 K CA 1.122 57.078 56.287 -0.552 0.000 0.935 201 K CB -0.428 31.437 32.500 -1.058 0.000 0.715 201 K HN 0.298 nan 8.250 nan 0.000 0.439 202 L N 1.460 122.587 121.223 -0.159 0.000 2.093 202 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 202 L C 2.058 178.980 176.870 0.088 0.000 1.085 202 L CA 1.237 56.147 54.840 0.118 0.000 0.755 202 L CB -0.496 41.615 42.059 0.087 0.000 0.904 202 L HN 0.079 nan 8.230 nan 0.000 0.435 203 L N -0.183 121.022 121.223 -0.029 0.000 2.012 203 L HA -0.250 4.088 4.340 -0.004 0.000 0.210 203 L C 2.157 179.010 176.870 -0.028 0.000 1.073 203 L CA 2.383 57.198 54.840 -0.042 0.000 0.748 203 L CB -1.076 40.930 42.059 -0.089 0.000 0.891 203 L HN 0.488 nan 8.230 nan 0.000 0.431 204 D N -1.577 118.797 120.400 -0.043 0.000 2.123 204 D HA -0.300 4.338 4.640 -0.004 0.000 0.196 204 D C 2.043 178.357 176.300 0.024 0.000 0.992 204 D CA 1.505 55.485 54.000 -0.034 0.000 0.833 204 D CB -0.282 40.479 40.800 -0.064 0.000 0.954 204 D HN 0.405 nan 8.370 nan 0.000 0.455 205 F N 0.471 120.401 119.950 -0.034 0.000 2.102 205 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 205 F C 2.251 178.054 175.800 0.005 0.000 1.105 205 F CA 1.241 59.260 58.000 0.033 0.000 1.239 205 F CB -0.643 38.450 39.000 0.155 0.000 0.991 205 F HN 0.108 nan 8.300 nan 0.000 0.474 206 C N 1.328 120.616 119.300 -0.020 0.000 2.413 206 C HA -0.194 4.264 4.460 -0.004 0.000 0.276 206 C C 2.755 177.628 174.990 -0.195 0.000 1.236 206 C CA 1.388 60.323 59.018 -0.138 0.000 1.735 206 C CB -1.141 26.594 27.740 -0.009 0.000 2.031 206 C HN 0.453 nan 8.230 nan 0.000 0.474 207 K N 1.257 121.580 120.400 -0.129 0.000 2.103 207 K HA -0.171 4.147 4.320 -0.004 0.000 0.207 207 K C 2.171 178.681 176.600 -0.149 0.000 1.048 207 K CA 1.938 58.155 56.287 -0.117 0.000 0.930 207 K CB -0.415 32.034 32.500 -0.085 0.000 0.716 207 K HN 0.675 nan 8.250 nan 0.000 0.444 208 S N 0.714 116.299 115.700 -0.193 0.000 2.474 208 S HA -0.044 4.423 4.470 -0.004 0.000 0.235 208 S C 1.380 175.830 174.600 -0.251 0.000 0.997 208 S CA 0.868 58.950 58.200 -0.197 0.000 0.949 208 S CB 0.099 63.193 63.200 -0.177 0.000 0.766 208 S HN 0.094 nan 8.310 nan 0.000 0.517 209 K N 0.809 121.003 120.400 -0.342 0.000 2.387 209 K HA 0.193 4.511 4.320 -0.004 0.000 0.203 209 K C -0.071 176.416 176.600 -0.189 0.000 1.030 209 K CA 0.392 56.496 56.287 -0.305 0.000 1.099 209 K CB -0.113 32.110 32.500 -0.462 0.000 0.863 209 K HN 0.316 nan 8.250 nan 0.000 0.529 210 D N 1.021 121.330 120.400 -0.153 0.000 2.800 210 D HA -0.182 4.456 4.640 -0.004 0.000 0.232 210 D C -0.954 175.290 176.300 -0.094 0.000 1.137 210 D CA 0.487 54.424 54.000 -0.104 0.000 0.718 210 D CB -1.396 39.355 40.800 -0.082 0.000 1.084 210 D HN 0.290 nan 8.370 nan 0.000 0.432 211 I N 0.226 120.729 120.570 -0.112 0.000 2.406 211 I HA 0.283 4.451 4.170 -0.004 0.000 0.290 211 I C 0.608 176.685 176.117 -0.066 0.000 0.999 211 I CA -1.174 60.075 61.300 -0.085 0.000 1.124 211 I CB 1.964 39.902 38.000 -0.103 0.000 1.289 211 I HN -0.254 nan 8.210 nan 0.000 0.441 212 V N 6.799 126.688 119.914 -0.043 0.000 2.555 212 V HA 0.122 4.240 4.120 -0.004 0.000 0.286 212 V C 0.074 176.155 176.094 -0.022 0.000 1.044 212 V CA -0.373 61.908 62.300 -0.032 0.000 1.026 212 V CB 1.466 33.277 31.823 -0.019 0.000 0.981 212 V HN 0.399 nan 8.190 nan 0.000 0.480 213 L N 6.495 127.702 121.223 -0.027 0.000 2.290 213 L HA 0.461 4.798 4.340 -0.004 0.000 0.284 213 L C -0.286 176.578 176.870 -0.009 0.000 1.078 213 L CA 0.471 55.298 54.840 -0.023 0.000 0.815 213 L CB 1.366 43.400 42.059 -0.043 0.000 1.162 213 L HN 0.459 nan 8.230 nan 0.000 0.435 214 V N 5.251 125.173 119.914 0.014 0.000 2.384 214 V HA 0.657 4.775 4.120 -0.004 0.000 0.287 214 V C 0.233 176.350 176.094 0.038 0.000 1.020 214 V CA -0.701 61.627 62.300 0.046 0.000 0.850 214 V CB 1.325 33.207 31.823 0.099 0.000 0.987 214 V HN 0.896 nan 8.190 nan 0.000 0.436 215 A N 5.624 128.463 122.820 0.030 0.000 2.276 215 A HA 0.730 5.047 4.320 -0.004 0.000 0.300 215 A C -0.632 177.021 177.584 0.115 0.000 1.235 215 A CA -0.311 51.737 52.037 0.018 0.000 0.867 215 A CB 0.107 19.120 19.000 0.022 0.000 1.137 215 A HN 0.977 nan 8.150 nan 0.000 0.527 216 Y N 0.490 120.850 120.300 0.100 0.000 2.534 216 Y HA 0.598 5.146 4.550 -0.003 0.000 0.329 216 Y C 0.624 176.655 175.900 0.219 0.000 1.154 216 Y CA -1.265 56.907 58.100 0.120 0.000 1.192 216 Y CB 0.723 39.229 38.460 0.075 0.000 1.275 216 Y HN 0.765 nan 8.280 nan 0.000 0.491 217 S N -0.598 115.438 115.700 0.560 0.000 3.533 217 S HA -0.275 4.193 4.470 -0.004 0.000 0.347 217 S C 1.084 175.895 174.600 0.352 0.000 1.101 217 S CA 0.713 59.194 58.200 0.467 0.000 1.009 217 S CB -1.708 61.909 63.200 0.694 0.000 0.916 217 S HN 1.187 nan 8.310 nan 0.000 0.496 218 A N -0.096 122.882 122.820 0.264 0.000 2.121 218 A HA 0.136 4.453 4.320 -0.004 0.000 0.218 218 A C 1.536 179.213 177.584 0.155 0.000 1.154 218 A CA 1.238 53.412 52.037 0.227 0.000 0.679 218 A CB -0.220 18.878 19.000 0.163 0.000 0.795 218 A HN 0.655 nan 8.150 nan 0.000 0.458 219 L N -1.657 119.621 121.223 0.092 0.000 2.700 219 L HA 0.320 4.658 4.340 -0.004 0.000 0.234 219 L C 1.360 178.172 176.870 -0.098 0.000 1.156 219 L CA 0.447 55.294 54.840 0.012 0.000 0.946 219 L CB 0.073 42.147 42.059 0.024 0.000 1.216 219 L HN 0.506 nan 8.230 nan 0.000 0.493 220 G N 0.377 109.080 108.800 -0.162 0.000 2.144 220 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.218 220 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.218 220 G C 0.231 174.726 174.900 -0.675 0.000 0.988 220 G CA 0.422 45.213 45.100 -0.515 0.000 0.659 220 G HN 0.713 nan 8.290 nan 0.000 0.522 221 S N -2.298 113.283 115.700 -0.198 0.000 3.860 221 S HA -0.208 4.259 4.470 -0.004 0.000 0.712 221 S C 0.554 175.096 174.600 -0.097 0.000 1.287 221 S CA 1.258 59.430 58.200 -0.046 0.000 1.330 221 S CB -0.902 62.279 63.200 -0.032 0.000 0.442 221 S HN 1.209 nan 8.310 nan 0.000 0.798 222 Q N 0.810 120.610 119.800 -0.000 0.000 2.403 222 Q HA 0.227 4.565 4.340 -0.004 0.000 0.203 222 Q C 0.616 176.583 176.000 -0.056 0.000 0.932 222 Q CA 0.460 56.252 55.803 -0.018 0.000 0.945 222 Q CB -0.139 28.628 28.738 0.047 0.000 1.045 222 Q HN 0.658 nan 8.270 nan 0.000 0.511 223 R N 1.553 121.995 120.500 -0.097 0.000 3.422 223 R HA -0.147 4.190 4.340 -0.004 0.000 0.267 223 R C -0.546 175.713 176.300 -0.068 0.000 1.074 223 R CA 0.442 56.488 56.100 -0.091 0.000 0.718 223 R CB -1.817 28.426 30.300 -0.096 0.000 1.157 223 R HN 0.315 nan 8.270 nan 0.000 0.440 224 D N 1.456 121.819 120.400 -0.061 0.000 2.458 224 D HA -0.026 4.612 4.640 -0.004 0.000 0.243 224 D C 1.167 177.358 176.300 -0.181 0.000 1.146 224 D CA 0.374 54.292 54.000 -0.136 0.000 0.877 224 D CB 0.917 41.603 40.800 -0.190 0.000 1.176 224 D HN 0.249 nan 8.370 nan 0.000 0.461 225 K N 3.806 124.091 120.400 -0.191 0.000 2.281 225 K HA -0.156 4.161 4.320 -0.004 0.000 0.203 225 K C 1.716 178.186 176.600 -0.217 0.000 1.046 225 K CA 1.090 57.282 56.287 -0.158 0.000 0.938 225 K CB -0.076 32.348 32.500 -0.126 0.000 0.737 225 K HN 0.300 nan 8.250 nan 0.000 0.458 226 R N -0.641 119.596 120.500 -0.437 0.000 2.115 226 R HA -0.038 4.300 4.340 -0.004 0.000 0.230 226 R C 1.014 177.124 176.300 -0.316 0.000 1.111 226 R CA 1.485 57.246 56.100 -0.565 0.000 0.976 226 R CB -0.069 29.537 30.300 -1.157 0.000 0.870 226 R HN 0.421 nan 8.270 nan 0.000 0.445 227 W N -1.434 119.873 121.300 0.012 0.000 2.782 227 W HA 0.322 4.980 4.660 -0.003 0.000 0.268 227 W C -0.404 176.134 176.519 0.033 0.000 1.043 227 W CA -0.166 57.220 57.345 0.068 0.000 1.387 227 W CB 0.387 29.915 29.460 0.113 0.000 0.904 227 W HN -0.323 nan 8.180 nan 0.000 0.625 228 V N 1.810 121.807 119.914 0.140 0.000 2.588 228 V HA 0.171 4.289 4.120 -0.004 0.000 0.304 228 V C -0.537 175.607 176.094 0.083 0.000 1.042 228 V CA -0.767 61.602 62.300 0.116 0.000 0.877 228 V CB 2.391 34.249 31.823 0.058 0.000 0.996 228 V HN -0.267 nan 8.190 nan 0.000 0.425 229 D N 6.906 127.365 120.400 0.098 0.000 2.401 229 D HA 0.175 4.813 4.640 -0.004 0.000 0.254 229 D C -1.135 175.202 176.300 0.061 0.000 1.192 229 D CA -1.718 52.318 54.000 0.060 0.000 0.885 229 D CB 1.730 42.556 40.800 0.044 0.000 1.147 229 D HN 0.255 nan 8.370 nan 0.000 0.478 230 P HA -0.132 nan 4.420 nan 0.000 0.222 230 P C 0.655 177.977 177.300 0.036 0.000 1.147 230 P CA 0.663 63.779 63.100 0.027 0.000 0.790 230 P CB 0.332 32.035 31.700 0.004 0.000 0.780 231 N N -0.194 118.524 118.700 0.030 0.000 2.381 231 N HA -0.031 4.707 4.740 -0.004 0.000 0.182 231 N C 0.498 176.031 175.510 0.037 0.000 1.025 231 N CA 0.557 53.621 53.050 0.024 0.000 0.888 231 N CB -0.367 38.124 38.487 0.007 0.000 0.965 231 N HN 0.106 nan 8.380 nan 0.000 0.438 232 S N 2.509 118.249 115.700 0.067 0.000 2.546 232 S HA 0.097 4.565 4.470 -0.004 0.000 0.290 232 S C -2.189 172.503 174.600 0.154 0.000 1.290 232 S CA -0.765 57.491 58.200 0.093 0.000 1.069 232 S CB 0.652 63.965 63.200 0.188 0.000 0.846 232 S HN 0.108 nan 8.310 nan 0.000 0.495 233 P HA 0.030 nan 4.420 nan 0.000 0.264 233 P C -0.833 176.670 177.300 0.337 0.000 1.183 233 P CA -0.148 63.060 63.100 0.180 0.000 0.763 233 P CB 0.300 32.068 31.700 0.113 0.000 0.807 234 V N 5.242 125.288 119.914 0.220 0.000 2.427 234 V HA -0.024 4.093 4.120 -0.004 0.000 0.268 234 V C 1.796 177.969 176.094 0.132 0.000 1.046 234 V CA 0.061 62.442 62.300 0.136 0.000 0.970 234 V CB 0.521 32.372 31.823 0.048 0.000 1.001 234 V HN 0.569 nan 8.190 nan 0.000 0.476 235 L N 5.691 126.944 121.223 0.050 0.000 2.013 235 L HA -0.161 4.177 4.340 -0.004 0.000 0.212 235 L C 1.880 178.668 176.870 -0.136 0.000 1.073 235 L CA 2.079 56.821 54.840 -0.163 0.000 0.753 235 L CB -0.224 41.664 42.059 -0.284 0.000 0.890 235 L HN 0.632 nan 8.230 nan 0.000 0.432 236 L N -0.862 120.310 121.223 -0.084 0.000 2.551 236 L HA -0.090 4.248 4.340 -0.004 0.000 0.228 236 L C 1.762 178.622 176.870 -0.018 0.000 1.153 236 L CA 0.556 55.365 54.840 -0.053 0.000 0.851 236 L CB -0.522 41.512 42.059 -0.041 0.000 0.959 236 L HN 0.395 nan 8.230 nan 0.000 0.451 237 E N -0.320 119.884 120.200 0.006 0.000 2.479 237 E HA -0.046 4.302 4.350 -0.004 0.000 0.193 237 E C 0.149 176.779 176.600 0.050 0.000 1.049 237 E CA -0.237 56.181 56.400 0.029 0.000 0.870 237 E CB 0.139 29.864 29.700 0.042 0.000 0.944 237 E HN 0.337 nan 8.360 nan 0.000 0.492 238 D N 1.161 121.590 120.400 0.047 0.000 2.458 238 D HA -0.026 4.612 4.640 -0.004 0.000 0.243 238 D C -1.599 174.735 176.300 0.056 0.000 1.146 238 D CA -1.556 52.497 54.000 0.088 0.000 0.877 238 D CB 1.137 41.970 40.800 0.054 0.000 1.176 238 D HN -0.183 nan 8.370 nan 0.000 0.461 239 P HA -0.141 nan 4.420 nan 0.000 0.218 239 P C 1.311 178.634 177.300 0.038 0.000 1.149 239 P CA 0.423 63.549 63.100 0.044 0.000 0.817 239 P CB 0.204 31.931 31.700 0.044 0.000 0.785 240 V N -0.297 119.643 119.914 0.044 0.000 2.307 240 V HA -0.207 3.911 4.120 -0.004 0.000 0.245 240 V C 2.486 178.594 176.094 0.023 0.000 1.045 240 V CA 1.571 63.892 62.300 0.034 0.000 1.024 240 V CB -1.250 30.594 31.823 0.035 0.000 0.651 240 V HN 0.051 nan 8.190 nan 0.000 0.449 241 L N -0.828 120.399 121.223 0.006 0.000 2.083 241 L HA -0.205 4.133 4.340 -0.004 0.000 0.209 241 L C 2.609 179.488 176.870 0.015 0.000 1.083 241 L CA 1.410 56.248 54.840 -0.004 0.000 0.752 241 L CB -0.764 41.271 42.059 -0.041 0.000 0.899 241 L HN 0.393 nan 8.230 nan 0.000 0.433 242 C N -0.291 119.018 119.300 0.015 0.000 2.440 242 C HA -0.067 4.391 4.460 -0.004 0.000 0.278 242 C C 3.147 178.149 174.990 0.021 0.000 1.295 242 C CA 0.608 59.635 59.018 0.016 0.000 1.738 242 C CB -0.950 26.798 27.740 0.014 0.000 1.987 242 C HN 0.605 nan 8.230 nan 0.000 0.492 243 A N 0.415 123.250 122.820 0.026 0.000 1.902 243 A HA -0.085 4.232 4.320 -0.004 0.000 0.217 243 A C 2.102 179.711 177.584 0.042 0.000 1.181 243 A CA 1.384 53.437 52.037 0.027 0.000 0.623 243 A CB -0.574 18.442 19.000 0.026 0.000 0.818 243 A HN 0.607 nan 8.150 nan 0.000 0.443 244 L N -0.833 120.431 121.223 0.068 0.000 2.093 244 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 244 L C 3.103 180.069 176.870 0.159 0.000 1.085 244 L CA 0.932 55.857 54.840 0.142 0.000 0.755 244 L CB -0.549 41.600 42.059 0.151 0.000 0.904 244 L HN 0.440 nan 8.230 nan 0.000 0.435 245 A N 0.165 123.029 122.820 0.074 0.000 1.908 245 A HA -0.281 4.037 4.320 -0.004 0.000 0.218 245 A C 2.405 179.996 177.584 0.013 0.000 1.181 245 A CA 2.125 54.177 52.037 0.026 0.000 0.627 245 A CB -0.476 18.524 19.000 0.001 0.000 0.818 245 A HN 0.333 nan 8.150 nan 0.000 0.445 246 K N -0.127 120.280 120.400 0.011 0.000 2.026 246 K HA -0.199 4.119 4.320 -0.004 0.000 0.208 246 K C 2.219 178.804 176.600 -0.024 0.000 1.048 246 K CA 1.791 58.074 56.287 -0.008 0.000 0.929 246 K CB -0.211 32.285 32.500 -0.005 0.000 0.713 246 K HN 0.466 nan 8.250 nan 0.000 0.439 247 K N -0.193 120.190 120.400 -0.028 0.000 2.032 247 K HA -0.195 4.123 4.320 -0.004 0.000 0.209 247 K C 1.552 178.027 176.600 -0.208 0.000 1.048 247 K CA 1.634 57.849 56.287 -0.119 0.000 0.927 247 K CB -0.102 32.310 32.500 -0.148 0.000 0.712 247 K HN 0.383 nan 8.250 nan 0.000 0.441 248 H N 0.285 119.325 119.070 -0.049 0.000 2.539 248 H HA 0.124 4.677 4.556 -0.004 0.000 0.269 248 H C -0.126 175.109 175.328 -0.154 0.000 0.980 248 H CA 0.332 56.323 56.048 -0.095 0.000 1.152 248 H CB 0.423 30.096 29.762 -0.148 0.000 1.407 248 H HN 0.178 nan 8.280 nan 0.000 0.564 249 K N 1.395 121.774 120.400 -0.036 0.000 3.278 249 K HA -0.193 4.125 4.320 -0.004 0.000 0.270 249 K C 0.139 176.669 176.600 -0.117 0.000 0.955 249 K CA 0.372 56.623 56.287 -0.061 0.000 0.723 249 K CB -0.387 32.085 32.500 -0.047 0.000 1.382 249 K HN 0.244 nan 8.250 nan 0.000 0.461 250 R N -0.553 119.852 120.500 -0.158 0.000 3.228 250 R HA 0.455 4.792 4.340 -0.004 0.000 0.229 250 R C 0.563 176.792 176.300 -0.119 0.000 1.583 250 R CA -0.152 55.806 56.100 -0.237 0.000 1.035 250 R CB 0.423 30.385 30.300 -0.564 0.000 1.696 250 R HN 0.293 nan 8.270 nan 0.000 0.523 251 T N -1.993 112.503 114.554 -0.096 0.000 2.932 251 T HA 0.377 4.724 4.350 -0.004 0.000 0.289 251 T C -2.157 172.536 174.700 -0.012 0.000 1.039 251 T CA -1.920 60.159 62.100 -0.034 0.000 1.024 251 T CB 2.270 71.132 68.868 -0.011 0.000 1.090 251 T HN 0.070 nan 8.240 nan 0.000 0.496 252 P HA -0.057 nan 4.420 nan 0.000 0.216 252 P C 1.676 178.986 177.300 0.018 0.000 1.150 252 P CA 1.531 64.634 63.100 0.005 0.000 0.837 252 P CB -0.281 31.415 31.700 -0.006 0.000 0.786 253 A N -0.451 122.383 122.820 0.023 0.000 1.883 253 A HA -0.194 4.123 4.320 -0.004 0.000 0.217 253 A C 2.249 179.878 177.584 0.075 0.000 1.186 253 A CA 1.610 53.673 52.037 0.043 0.000 0.624 253 A CB -1.703 17.327 19.000 0.049 0.000 0.822 253 A HN 0.129 nan 8.150 nan 0.000 0.444 254 L N -0.291 120.984 121.223 0.086 0.000 2.083 254 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 254 L C 2.381 179.412 176.870 0.269 0.000 1.083 254 L CA 0.666 55.607 54.840 0.169 0.000 0.752 254 L CB -0.451 41.691 42.059 0.140 0.000 0.899 254 L HN 0.340 nan 8.230 nan 0.000 0.433 255 I N 0.194 120.878 120.570 0.190 0.000 2.179 255 I HA -0.260 3.908 4.170 -0.004 0.000 0.242 255 I C 2.837 179.036 176.117 0.136 0.000 1.088 255 I CA 1.675 63.090 61.300 0.192 0.000 1.357 255 I CB -1.588 36.472 38.000 0.099 0.000 1.051 255 I HN 0.184 nan 8.210 nan 0.000 0.409 256 A N 0.919 123.793 122.820 0.091 0.000 1.933 256 A HA -0.142 4.176 4.320 -0.004 0.000 0.218 256 A C 2.416 180.085 177.584 0.142 0.000 1.175 256 A CA 1.290 53.384 52.037 0.095 0.000 0.628 256 A CB -0.757 18.274 19.000 0.052 0.000 0.814 256 A HN 0.412 nan 8.150 nan 0.000 0.444 257 L N -1.512 119.769 121.223 0.097 0.000 2.072 257 L HA -0.109 4.228 4.340 -0.004 0.000 0.205 257 L C 2.726 179.583 176.870 -0.022 0.000 1.079 257 L CA 1.531 56.397 54.840 0.043 0.000 0.752 257 L CB -0.423 41.646 42.059 0.016 0.000 0.906 257 L HN 0.337 nan 8.230 nan 0.000 0.436 258 R N -0.204 120.275 120.500 -0.035 0.000 2.096 258 R HA -0.239 4.099 4.340 -0.004 0.000 0.235 258 R C 2.311 178.559 176.300 -0.087 0.000 1.127 258 R CA 1.460 57.447 56.100 -0.189 0.000 0.968 258 R CB -0.860 29.192 30.300 -0.413 0.000 0.861 258 R HN 0.322 nan 8.270 nan 0.000 0.440 259 Y N 1.013 121.257 120.300 -0.093 0.000 2.114 259 Y HA -0.315 4.233 4.550 -0.003 0.000 0.282 259 Y C 1.845 177.708 175.900 -0.062 0.000 1.165 259 Y CA 2.167 60.231 58.100 -0.060 0.000 1.148 259 Y CB -0.220 38.228 38.460 -0.019 0.000 0.972 259 Y HN 0.150 nan 8.280 nan 0.000 0.504 260 Q N 0.243 119.958 119.800 -0.143 0.000 2.079 260 Q HA -0.147 4.191 4.340 -0.004 0.000 0.200 260 Q C 2.533 178.408 176.000 -0.208 0.000 0.974 260 Q CA 1.731 57.391 55.803 -0.238 0.000 0.840 260 Q CB -0.660 28.032 28.738 -0.076 0.000 0.898 260 Q HN 0.570 nan 8.270 nan 0.000 0.430 261 L N 0.660 121.785 121.223 -0.163 0.000 2.079 261 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 261 L C 2.354 179.139 176.870 -0.141 0.000 1.081 261 L CA 1.293 56.047 54.840 -0.143 0.000 0.752 261 L CB -0.440 41.514 42.059 -0.175 0.000 0.896 261 L HN 0.300 nan 8.230 nan 0.000 0.433 262 Q N -0.429 119.268 119.800 -0.171 0.000 2.436 262 Q HA -0.083 4.255 4.340 -0.004 0.000 0.209 262 Q C 1.804 177.707 176.000 -0.161 0.000 0.965 262 Q CA 0.581 56.297 55.803 -0.145 0.000 0.910 262 Q CB 0.141 28.805 28.738 -0.123 0.000 0.980 262 Q HN 0.477 nan 8.270 nan 0.000 0.491 263 R N -0.611 119.748 120.500 -0.234 0.000 2.334 263 R HA 0.103 4.441 4.340 -0.004 0.000 0.216 263 R C 0.772 176.978 176.300 -0.157 0.000 0.905 263 R CA 0.531 56.494 56.100 -0.228 0.000 1.064 263 R CB 0.640 30.722 30.300 -0.364 0.000 1.046 263 R HN 0.277 nan 8.270 nan 0.000 0.508 264 G N 1.321 110.045 108.800 -0.127 0.000 2.160 264 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.244 264 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.244 264 G C 0.018 174.869 174.900 -0.082 0.000 1.022 264 G CA -0.003 45.046 45.100 -0.085 0.000 0.741 264 G HN 0.138 nan 8.290 nan 0.000 0.508 265 V N 0.573 120.424 119.914 -0.105 0.000 2.439 265 V HA 0.495 4.613 4.120 -0.004 0.000 0.282 265 V C 1.061 177.126 176.094 -0.048 0.000 1.039 265 V CA -0.765 61.485 62.300 -0.083 0.000 0.913 265 V CB 1.832 33.586 31.823 -0.116 0.000 0.983 265 V HN 0.226 nan 8.190 nan 0.000 0.460 266 V N 5.710 125.616 119.914 -0.014 0.000 2.555 266 V HA 0.267 4.385 4.120 -0.004 0.000 0.286 266 V C 0.113 176.216 176.094 0.015 0.000 1.044 266 V CA 0.028 62.340 62.300 0.019 0.000 1.026 266 V CB 1.575 33.433 31.823 0.058 0.000 0.981 266 V HN 0.599 nan 8.190 nan 0.000 0.480 267 V N 7.199 127.118 119.914 0.009 0.000 2.540 267 V HA 0.541 4.658 4.120 -0.004 0.000 0.302 267 V C -0.320 175.788 176.094 0.023 0.000 1.035 267 V CA -0.507 61.804 62.300 0.018 0.000 0.873 267 V CB 1.773 33.600 31.823 0.006 0.000 0.992 267 V HN 0.730 nan 8.190 nan 0.000 0.428 268 L N 5.688 126.937 121.223 0.043 0.000 2.379 268 L HA 0.888 5.226 4.340 -0.004 0.000 0.269 268 L C 0.144 177.070 176.870 0.093 0.000 1.084 268 L CA -0.465 54.401 54.840 0.043 0.000 0.802 268 L CB 1.630 43.712 42.059 0.039 0.000 1.175 268 L HN 0.745 nan 8.230 nan 0.000 0.448 269 A N 2.403 125.281 122.820 0.096 0.000 2.442 269 A HA 0.433 4.750 4.320 -0.004 0.000 0.284 269 A C -0.984 176.572 177.584 -0.047 0.000 1.058 269 A CA -0.669 51.426 52.037 0.097 0.000 0.738 269 A CB 1.408 20.542 19.000 0.223 0.000 1.242 269 A HN 0.545 nan 8.150 nan 0.000 0.421 270 K N 1.659 122.009 120.400 -0.082 0.000 2.201 270 K HA 0.615 4.932 4.320 -0.004 0.000 0.278 270 K C -0.844 175.746 176.600 -0.016 0.000 1.027 270 K CA 0.138 56.304 56.287 -0.202 0.000 0.909 270 K CB 1.223 33.634 32.500 -0.149 0.000 1.062 270 K HN 0.719 nan 8.250 nan 0.000 0.465 271 S N 3.874 119.627 115.700 0.090 0.000 2.546 271 S HA 0.405 4.873 4.470 -0.004 0.000 0.272 271 S C -1.163 173.694 174.600 0.428 0.000 1.140 271 S CA -0.562 57.778 58.200 0.233 0.000 0.920 271 S CB 0.559 63.890 63.200 0.218 0.000 1.083 271 S HN 0.530 nan 8.310 nan 0.000 0.476 272 Y N 2.945 123.285 120.300 0.067 0.000 2.658 272 Y HA 0.432 4.980 4.550 -0.004 0.000 0.276 272 Y C 0.850 176.786 175.900 0.059 0.000 1.167 272 Y CA -0.626 57.519 58.100 0.075 0.000 1.230 272 Y CB 0.248 38.719 38.460 0.018 0.000 1.144 272 Y HN 0.616 nan 8.280 nan 0.000 0.529 273 N N 0.939 119.746 118.700 0.179 0.000 2.372 273 N HA 0.035 4.773 4.740 -0.004 0.000 0.285 273 N C 0.946 176.506 175.510 0.084 0.000 1.008 273 N CA 0.128 53.243 53.050 0.109 0.000 0.880 273 N CB 1.402 39.947 38.487 0.095 0.000 1.239 273 N HN 0.378 nan 8.380 nan 0.000 0.484 274 E N 2.662 122.893 120.200 0.052 0.000 2.097 274 E HA -0.275 4.072 4.350 -0.004 0.000 0.196 274 E C 0.779 177.412 176.600 0.055 0.000 1.000 274 E CA 1.824 58.246 56.400 0.038 0.000 0.804 274 E CB 0.331 30.042 29.700 0.019 0.000 0.740 274 E HN 0.597 nan 8.360 nan 0.000 0.454 275 Q N 0.175 120.008 119.800 0.055 0.000 2.079 275 Q HA -0.073 4.265 4.340 -0.004 0.000 0.200 275 Q C 2.182 178.229 176.000 0.078 0.000 0.974 275 Q CA 1.561 57.398 55.803 0.057 0.000 0.840 275 Q CB -0.080 28.685 28.738 0.044 0.000 0.898 275 Q HN 0.220 nan 8.270 nan 0.000 0.430 276 R N -0.222 120.332 120.500 0.091 0.000 2.115 276 R HA 0.012 4.350 4.340 -0.004 0.000 0.226 276 R C 2.237 178.639 176.300 0.169 0.000 1.100 276 R CA 0.991 57.160 56.100 0.115 0.000 0.980 276 R CB -0.343 30.021 30.300 0.107 0.000 0.875 276 R HN 0.273 nan 8.270 nan 0.000 0.445 277 I N 0.726 121.403 120.570 0.178 0.000 2.163 277 I HA -0.323 3.844 4.170 -0.004 0.000 0.243 277 I C 2.381 178.670 176.117 0.287 0.000 1.085 277 I CA 1.581 63.029 61.300 0.248 0.000 1.347 277 I CB -0.236 37.838 38.000 0.122 0.000 1.044 277 I HN 0.135 nan 8.210 nan 0.000 0.408 278 R N 0.097 120.698 120.500 0.168 0.000 2.092 278 R HA -0.198 4.140 4.340 -0.004 0.000 0.231 278 R C 2.295 178.665 176.300 0.117 0.000 1.119 278 R CA 1.165 57.343 56.100 0.130 0.000 0.970 278 R CB -0.385 29.963 30.300 0.080 0.000 0.864 278 R HN 0.477 nan 8.270 nan 0.000 0.440 279 Q N 0.894 120.764 119.800 0.116 0.000 2.084 279 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 279 Q C 1.329 177.396 176.000 0.112 0.000 0.978 279 Q CA 1.523 57.384 55.803 0.097 0.000 0.844 279 Q CB 0.048 28.837 28.738 0.085 0.000 0.898 279 Q HN 0.277 nan 8.270 nan 0.000 0.426 280 N N 0.300 119.102 118.700 0.170 0.000 2.289 280 N HA -0.134 4.604 4.740 -0.004 0.000 0.184 280 N C 1.757 177.300 175.510 0.055 0.000 1.016 280 N CA 1.395 54.552 53.050 0.178 0.000 0.872 280 N CB -0.310 38.388 38.487 0.351 0.000 0.973 280 N HN 0.372 nan 8.380 nan 0.000 0.433 281 V N -1.121 118.789 119.914 -0.006 0.000 3.078 281 V HA -0.087 4.031 4.120 -0.004 0.000 0.265 281 V C 1.541 177.661 176.094 0.044 0.000 1.122 281 V CA 1.122 63.367 62.300 -0.093 0.000 1.141 281 V CB -0.768 30.976 31.823 -0.131 0.000 0.735 281 V HN 0.161 nan 8.190 nan 0.000 0.498 282 Q N 0.003 119.843 119.800 0.067 0.000 2.515 282 Q HA 0.026 4.364 4.340 -0.004 0.000 0.212 282 Q C 2.225 178.320 176.000 0.157 0.000 0.970 282 Q CA 1.051 56.928 55.803 0.124 0.000 0.941 282 Q CB 0.007 28.814 28.738 0.115 0.000 0.998 282 Q HN 0.622 nan 8.270 nan 0.000 0.518 283 V N 0.047 119.960 119.914 -0.002 0.000 2.546 283 V HA -0.245 3.873 4.120 -0.004 0.000 0.254 283 V C 1.171 177.063 176.094 -0.336 0.000 1.076 283 V CA 1.649 63.848 62.300 -0.168 0.000 1.087 283 V CB -0.326 31.273 31.823 -0.373 0.000 0.674 283 V HN 0.325 nan 8.190 nan 0.000 0.470 284 F N 0.273 120.203 119.950 -0.033 0.000 2.811 284 F HA 0.161 4.685 4.527 -0.005 0.000 0.301 284 F C 2.088 177.874 175.800 -0.024 0.000 1.151 284 F CA 0.647 58.609 58.000 -0.062 0.000 1.412 284 F CB -0.127 38.840 39.000 -0.055 0.000 1.113 284 F HN 0.295 nan 8.300 nan 0.000 0.579 285 E N -0.535 119.785 120.200 0.199 0.000 2.481 285 E HA 0.146 4.494 4.350 -0.004 0.000 0.198 285 E C -0.243 176.534 176.600 0.296 0.000 1.027 285 E CA -0.030 56.504 56.400 0.222 0.000 0.900 285 E CB 0.311 30.136 29.700 0.208 0.000 0.993 285 E HN 0.390 nan 8.360 nan 0.000 0.482 286 F N -1.666 118.298 119.950 0.022 0.000 2.745 286 F HA 0.513 5.039 4.527 -0.002 0.000 0.316 286 F C -1.568 174.220 175.800 -0.020 0.000 1.155 286 F CA -1.257 56.750 58.000 0.011 0.000 0.937 286 F CB 1.198 40.200 39.000 0.002 0.000 1.361 286 F HN -0.393 nan 8.300 nan 0.000 0.472 287 Q N 1.498 121.253 119.800 -0.074 0.000 2.423 287 Q HA 0.630 4.968 4.340 -0.004 0.000 0.278 287 Q C -1.618 174.331 176.000 -0.084 0.000 1.097 287 Q CA -1.134 54.550 55.803 -0.199 0.000 0.809 287 Q CB 3.466 32.176 28.738 -0.046 0.000 1.391 287 Q HN 0.675 nan 8.270 nan 0.000 0.428 288 L N 1.214 122.354 121.223 -0.138 0.000 2.325 288 L HA 0.448 4.786 4.340 -0.004 0.000 0.279 288 L C 0.717 177.631 176.870 0.073 0.000 1.054 288 L CA -0.598 54.232 54.840 -0.016 0.000 0.804 288 L CB 1.459 43.507 42.059 -0.019 0.000 1.200 288 L HN 0.751 nan 8.230 nan 0.000 0.436 289 T N -1.046 113.599 114.554 0.151 0.000 2.788 289 T HA 0.344 4.692 4.350 -0.004 0.000 0.280 289 T C 1.223 175.973 174.700 0.082 0.000 0.984 289 T CA -0.097 62.068 62.100 0.108 0.000 0.972 289 T CB 1.375 70.313 68.868 0.116 0.000 1.039 289 T HN 0.632 nan 8.240 nan 0.000 0.530 290 A N 0.432 123.289 122.820 0.061 0.000 1.940 290 A HA -0.084 4.234 4.320 -0.004 0.000 0.219 290 A C 2.176 179.797 177.584 0.061 0.000 1.176 290 A CA 1.831 53.899 52.037 0.052 0.000 0.631 290 A CB -1.098 17.924 19.000 0.037 0.000 0.814 290 A HN 0.924 nan 8.150 nan 0.000 0.446 291 E N 0.392 120.630 120.200 0.063 0.000 2.106 291 E HA -0.115 4.232 4.350 -0.004 0.000 0.192 291 E C 1.532 178.177 176.600 0.076 0.000 0.984 291 E CA 1.203 57.640 56.400 0.061 0.000 0.806 291 E CB -0.202 29.529 29.700 0.052 0.000 0.750 291 E HN 0.562 nan 8.360 nan 0.000 0.458 292 D N -0.015 120.447 120.400 0.103 0.000 2.097 292 D HA -0.144 4.494 4.640 -0.004 0.000 0.195 292 D C 1.782 178.145 176.300 0.106 0.000 0.989 292 D CA 0.998 55.072 54.000 0.123 0.000 0.827 292 D CB -0.127 40.785 40.800 0.187 0.000 0.966 292 D HN 0.141 nan 8.370 nan 0.000 0.456 293 M N 0.474 120.143 119.600 0.116 0.000 2.159 293 M HA -0.119 4.359 4.480 -0.004 0.000 0.263 293 M C 2.091 178.471 176.300 0.132 0.000 1.063 293 M CA 1.005 56.399 55.300 0.157 0.000 1.110 293 M CB -0.753 31.928 32.600 0.135 0.000 1.374 293 M HN 0.016 nan 8.290 nan 0.000 0.411 294 K N 0.367 120.820 120.400 0.088 0.000 2.057 294 K HA -0.099 4.219 4.320 -0.004 0.000 0.207 294 K C 1.979 178.610 176.600 0.052 0.000 1.049 294 K CA 1.475 57.802 56.287 0.067 0.000 0.931 294 K CB -0.010 32.520 32.500 0.051 0.000 0.714 294 K HN 0.219 nan 8.250 nan 0.000 0.440 295 A N 1.269 124.117 122.820 0.047 0.000 1.902 295 A HA -0.138 4.179 4.320 -0.004 0.000 0.217 295 A C 2.052 179.636 177.584 0.001 0.000 1.181 295 A CA 1.520 53.576 52.037 0.031 0.000 0.623 295 A CB -0.529 18.494 19.000 0.038 0.000 0.818 295 A HN 0.357 nan 8.150 nan 0.000 0.443 296 I N -0.396 120.153 120.570 -0.035 0.000 2.353 296 I HA -0.180 3.987 4.170 -0.004 0.000 0.248 296 I C 1.690 177.703 176.117 -0.172 0.000 1.119 296 I CA 1.147 62.334 61.300 -0.189 0.000 1.417 296 I CB -0.444 37.301 38.000 -0.425 0.000 1.078 296 I HN 0.183 nan 8.210 nan 0.000 0.421 297 D N 1.210 121.601 120.400 -0.014 0.000 2.182 297 D HA -0.146 4.492 4.640 -0.004 0.000 0.201 297 D C 2.200 178.526 176.300 0.043 0.000 0.986 297 D CA 1.479 55.519 54.000 0.067 0.000 0.847 297 D CB -0.415 40.452 40.800 0.112 0.000 0.942 297 D HN 0.406 nan 8.370 nan 0.000 0.467 298 G N 0.154 108.972 108.800 0.031 0.000 2.559 298 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.216 298 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.216 298 G C 1.590 176.522 174.900 0.053 0.000 1.126 298 G CA 0.051 45.173 45.100 0.037 0.000 0.778 298 G HN 0.287 nan 8.290 nan 0.000 0.543 299 L N -0.020 121.244 121.223 0.068 0.000 2.492 299 L HA 0.120 4.458 4.340 -0.004 0.000 0.223 299 L C 0.783 177.773 176.870 0.200 0.000 1.132 299 L CA -0.307 54.627 54.840 0.158 0.000 0.850 299 L CB -0.187 41.990 42.059 0.197 0.000 0.966 299 L HN 0.031 nan 8.230 nan 0.000 0.454 300 D N 1.696 122.176 120.400 0.135 0.000 2.531 300 D HA -0.066 4.572 4.640 -0.004 0.000 0.239 300 D C 0.965 177.321 176.300 0.093 0.000 1.144 300 D CA 0.522 54.605 54.000 0.137 0.000 0.869 300 D CB 0.522 41.375 40.800 0.089 0.000 1.160 300 D HN 0.259 nan 8.370 nan 0.000 0.484 301 R N 2.013 122.571 120.500 0.097 0.000 2.534 301 R HA 0.146 4.483 4.340 -0.004 0.000 0.438 301 R C 0.212 176.511 176.300 -0.002 0.000 0.913 301 R CA -0.621 55.478 56.100 -0.001 0.000 1.130 301 R CB -0.667 29.554 30.300 -0.132 0.000 1.611 301 R HN 0.263 nan 8.270 nan 0.000 0.571 302 N N 1.234 120.003 118.700 0.116 0.000 2.735 302 N HA -0.188 4.550 4.740 -0.004 0.000 0.248 302 N C -1.137 174.271 175.510 -0.171 0.000 1.083 302 N CA 0.639 53.762 53.050 0.121 0.000 0.703 302 N CB -0.752 37.776 38.487 0.067 0.000 1.005 302 N HN 0.652 nan 8.380 nan 0.000 0.550 303 L N 2.236 123.335 121.223 -0.206 0.000 2.283 303 L HA 0.322 4.659 4.340 -0.004 0.000 0.281 303 L C -0.074 176.425 176.870 -0.619 0.000 1.033 303 L CA -1.000 53.578 54.840 -0.437 0.000 0.848 303 L CB 0.193 42.051 42.059 -0.334 0.000 1.226 303 L HN 0.345 nan 8.230 nan 0.000 0.429 304 H N 1.756 120.298 119.070 -0.879 0.000 2.604 304 H HA 0.213 4.766 4.556 -0.004 0.000 0.306 304 H C -0.116 175.119 175.328 -0.155 0.000 1.075 304 H CA -0.694 54.947 56.048 -0.678 0.000 1.357 304 H CB 0.517 29.658 29.762 -1.035 0.000 1.426 304 H HN 0.427 nan 8.280 nan 0.000 0.470 305 Y N 1.852 122.325 120.300 0.289 0.000 2.181 305 Y HA -0.062 4.485 4.550 -0.004 0.000 0.288 305 Y C 0.493 176.558 175.900 0.275 0.000 1.146 305 Y CA 0.797 59.029 58.100 0.219 0.000 1.164 305 Y CB -0.198 38.371 38.460 0.182 0.000 0.982 305 Y HN 0.540 nan 8.280 nan 0.000 0.515 306 F N 1.565 121.855 119.950 0.567 0.000 2.487 306 F HA 0.129 4.654 4.527 -0.004 0.000 0.364 306 F C 0.373 176.617 175.800 0.739 0.000 1.126 306 F CA 0.248 58.612 58.000 0.607 0.000 1.135 306 F CB 0.032 39.271 39.000 0.398 0.000 1.127 306 F HN -0.037 nan 8.300 nan 0.000 0.559 307 N N 2.247 121.402 118.700 0.759 0.000 2.824 307 N HA 0.082 4.820 4.740 -0.004 0.000 0.224 307 N C -1.400 174.342 175.510 0.388 0.000 1.418 307 N CA -0.161 53.254 53.050 0.609 0.000 0.743 307 N CB 0.901 39.576 38.487 0.314 0.000 1.395 307 N HN 0.363 nan 8.380 nan 0.000 0.548 308 S N 0.409 116.314 115.700 0.342 0.000 2.566 308 S HA 0.390 4.858 4.470 -0.004 0.000 0.298 308 S C 0.618 175.185 174.600 -0.055 0.000 1.083 308 S CA -0.486 57.728 58.200 0.022 0.000 0.978 308 S CB 0.979 64.050 63.200 -0.214 0.000 1.073 308 S HN 0.258 nan 8.310 nan 0.000 0.491 309 D N 2.023 122.395 120.400 -0.048 0.000 2.190 309 D HA -0.125 4.513 4.640 -0.004 0.000 0.200 309 D C 2.060 178.338 176.300 -0.037 0.000 0.992 309 D CA 1.939 55.917 54.000 -0.036 0.000 0.854 309 D CB -0.427 40.367 40.800 -0.010 0.000 0.936 309 D HN 0.651 nan 8.370 nan 0.000 0.462 310 S N -0.309 115.313 115.700 -0.129 0.000 2.442 310 S HA -0.134 4.333 4.470 -0.004 0.000 0.236 310 S C 1.784 176.408 174.600 0.041 0.000 1.007 310 S CA 0.643 58.817 58.200 -0.044 0.000 0.965 310 S CB -0.421 62.700 63.200 -0.133 0.000 0.773 310 S HN 0.124 nan 8.310 nan 0.000 0.504 311 F N 1.953 121.979 119.950 0.127 0.000 2.243 311 F HA 0.546 5.071 4.527 -0.003 0.000 0.287 311 F C 2.813 178.424 175.800 -0.313 0.000 1.067 311 F CA -0.443 57.583 58.000 0.044 0.000 1.304 311 F CB -1.375 37.748 39.000 0.205 0.000 1.087 311 F HN 0.263 nan 8.300 nan 0.000 0.513 312 A N -0.506 122.078 122.820 -0.393 0.000 2.070 312 A HA -0.104 4.213 4.320 -0.004 0.000 0.220 312 A C 2.129 179.412 177.584 -0.501 0.000 1.159 312 A CA 1.887 53.313 52.037 -1.020 0.000 0.656 312 A CB -0.944 17.775 19.000 -0.468 0.000 0.800 312 A HN 0.309 nan 8.150 nan 0.000 0.453 313 S N -1.056 114.541 115.700 -0.171 0.000 2.575 313 S HA 0.050 4.518 4.470 -0.004 0.000 0.215 313 S C 0.655 175.215 174.600 -0.066 0.000 0.966 313 S CA -0.460 57.727 58.200 -0.021 0.000 0.911 313 S CB -0.238 63.037 63.200 0.125 0.000 0.780 313 S HN 0.699 nan 8.310 nan 0.000 0.514 314 H N 2.366 121.235 119.070 -0.335 0.000 2.683 314 H HA 0.140 4.694 4.556 -0.004 0.000 0.339 314 H C -2.073 173.052 175.328 -0.339 0.000 1.081 314 H CA -1.527 54.092 56.048 -0.715 0.000 1.432 314 H CB 1.354 30.710 29.762 -0.676 0.000 1.462 314 H HN -0.057 nan 8.280 nan 0.000 0.557 315 P HA -0.120 nan 4.420 nan 0.000 0.218 315 P C 0.569 177.884 177.300 0.025 0.000 1.146 315 P CA 1.490 64.503 63.100 -0.143 0.000 0.813 315 P CB 0.235 31.811 31.700 -0.206 0.000 0.778 316 N N -2.614 116.229 118.700 0.239 0.000 2.238 316 N HA 0.011 4.749 4.740 -0.004 0.000 0.222 316 N C -0.233 175.236 175.510 -0.068 0.000 1.133 316 N CA -0.521 52.547 53.050 0.030 0.000 0.854 316 N CB -0.017 38.442 38.487 -0.047 0.000 1.041 316 N HN -0.002 nan 8.380 nan 0.000 0.510 317 Y N 3.012 123.237 120.300 -0.124 0.000 2.805 317 Y HA 0.005 4.553 4.550 -0.003 0.000 0.331 317 Y C -1.559 174.193 175.900 -0.246 0.000 1.241 317 Y CA -1.436 56.549 58.100 -0.192 0.000 1.546 317 Y CB 0.867 39.286 38.460 -0.068 0.000 1.248 317 Y HN 0.213 nan 8.280 nan 0.000 0.559 318 P HA -0.089 nan 4.420 nan 0.000 0.245 318 P C 0.184 177.141 177.300 -0.573 0.000 1.206 318 P CA 1.141 63.849 63.100 -0.655 0.000 0.781 318 P CB 0.174 31.464 31.700 -0.684 0.000 0.994 319 Y N -0.430 119.325 120.300 -0.908 0.000 2.466 319 Y HA 0.187 4.735 4.550 -0.004 0.000 0.272 319 Y C 2.683 178.469 175.900 -0.189 0.000 1.169 319 Y CA -0.453 57.311 58.100 -0.560 0.000 1.285 319 Y CB -0.849 37.168 38.460 -0.738 0.000 1.078 319 Y HN -0.007 nan 8.280 nan 0.000 0.523 320 S N -0.448 115.263 115.700 0.019 0.000 2.357 320 S HA -0.081 4.387 4.470 -0.004 0.000 0.221 320 S C 0.539 175.171 174.600 0.054 0.000 1.031 320 S CA 0.552 58.816 58.200 0.108 0.000 0.982 320 S CB -0.312 62.959 63.200 0.118 0.000 0.853 320 S HN 0.253 nan 8.310 nan 0.000 0.458 321 D N 1.452 121.847 120.400 -0.008 0.000 2.378 321 D HA 0.065 4.703 4.640 -0.004 0.000 0.238 321 D C 1.169 177.468 176.300 -0.001 0.000 1.180 321 D CA 0.086 54.059 54.000 -0.046 0.000 0.895 321 D CB 0.275 40.991 40.800 -0.140 0.000 1.192 321 D HN 0.441 nan 8.370 nan 0.000 0.438 322 E N 0.496 120.694 120.200 -0.003 0.000 2.097 322 E HA -0.199 4.149 4.350 -0.004 0.000 0.196 322 E C -0.160 176.565 176.600 0.208 0.000 1.000 322 E CA 1.403 57.864 56.400 0.103 0.000 0.804 322 E CB 0.194 29.978 29.700 0.140 0.000 0.740 322 E HN 0.608 nan 8.360 nan 0.000 0.454 323 Y N 0.000 120.269 120.300 -0.051 0.000 2.660 323 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 323 Y CA 0.000 58.056 58.100 -0.073 0.000 1.940 323 Y CB 0.000 38.408 38.460 -0.086 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758