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 3gcf_1_O DATA FIRST_RESID 16 DATA SEQUENCE SAQVKWPRYL EATLGFDNHW HPAAFDHELA EGEFVAVTML GEKVLLTRAK DATA SEQUENCE GEVKAIADGC AHRGVPFSKE PLCFKAGTVS CWYHGWTYDL DDGRLVDVLT DATA SEQUENCE SPGSPVIGKI GIKVYPVQVA QGVVFVFIGD EEPHALSEDL PPGFLDEDTH DATA SEQUENCE LLGIRRTVQS NWRLGVENGF DTTHIFMHRN SPWVSGNRLA FPYGFVPADR DATA SEQUENCE DAMQVYDENW PKGVLDRLSE NYMPVFEATL DGETVLSAEL TGEEKKVAAQ DATA SEQUENCE VSVWLPGVLK VDPFPDPTLI QYEFYVPISE TQHEYFQVLQ RKVEGPEDVK DATA SEQUENCE TFEVEFEERW RDDALHGFND DDVWAREAQQ EFYGERDGWS KEQLFPPDMC DATA SEQUENCE IVKWRTLASE RGRGVRA 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.404 174.600 -0.327 0.000 1.055 16 S CA 0.000 58.104 58.200 -0.159 0.000 1.107 16 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 17 A N 0.925 123.531 122.820 -0.357 0.000 1.972 17 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 17 A C 2.087 179.255 177.584 -0.693 0.000 1.169 17 A CA 1.838 53.423 52.037 -0.753 0.000 0.635 17 A CB -1.252 17.606 19.000 -0.237 0.000 0.810 17 A HN 0.682 nan 8.150 nan 0.000 0.446 18 Q N -1.105 118.502 119.800 -0.323 0.000 2.291 18 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 18 Q C 1.720 177.595 176.000 -0.209 0.000 0.976 18 Q CA 1.335 57.013 55.803 -0.209 0.000 0.875 18 Q CB -0.179 28.492 28.738 -0.111 0.000 0.927 18 Q HN 0.503 nan 8.270 nan 0.000 0.450 19 V N -0.410 119.353 119.914 -0.252 0.000 3.660 19 V HA 0.015 4.135 4.120 -0.000 0.000 0.276 19 V C 1.362 177.328 176.094 -0.213 0.000 1.317 19 V CA 0.777 62.967 62.300 -0.184 0.000 1.097 19 V CB 0.347 32.088 31.823 -0.136 0.000 0.863 19 V HN 0.043 nan 8.190 nan 0.000 0.438 20 K N 0.385 120.547 120.400 -0.397 0.000 2.287 20 K HA 0.144 4.464 4.320 -0.000 0.000 0.199 20 K C 0.332 176.893 176.600 -0.066 0.000 1.061 20 K CA 1.061 57.157 56.287 -0.319 0.000 0.976 20 K CB 0.215 32.358 32.500 -0.596 0.000 0.898 20 K HN 0.697 nan 8.250 nan 0.000 0.492 21 W N -0.348 120.948 121.300 -0.007 0.000 1.177 21 W HA 0.445 5.105 4.660 -0.000 0.000 0.309 21 W C -2.378 174.158 176.519 0.028 0.000 0.863 21 W CA -1.714 55.625 57.345 -0.009 0.000 1.725 21 W CB -0.161 29.261 29.460 -0.064 0.000 1.770 21 W HN -0.155 nan 8.180 nan 0.000 0.479 22 P HA -0.236 nan 4.420 nan 0.000 0.215 22 P C 1.404 178.763 177.300 0.098 0.000 1.157 22 P CA 2.042 65.168 63.100 0.042 0.000 0.868 22 P CB 0.360 32.060 31.700 -0.001 0.000 0.788 23 R N -1.662 118.931 120.500 0.155 0.000 2.115 23 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 23 R C 2.592 179.040 176.300 0.247 0.000 1.111 23 R CA 1.097 57.316 56.100 0.198 0.000 0.976 23 R CB -0.977 29.473 30.300 0.250 0.000 0.870 23 R HN 0.260 nan 8.270 nan 0.000 0.445 24 Y N 1.640 122.031 120.300 0.153 0.000 2.163 24 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 24 Y C 2.005 177.793 175.900 -0.187 0.000 1.136 24 Y CA 1.284 59.416 58.100 0.053 0.000 1.147 24 Y CB -0.258 38.196 38.460 -0.011 0.000 0.987 24 Y HN -0.089 nan 8.280 nan 0.000 0.509 25 L N -0.070 121.099 121.223 -0.089 0.000 2.131 25 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 25 L C 2.059 178.732 176.870 -0.327 0.000 1.092 25 L CA 1.742 56.357 54.840 -0.375 0.000 0.759 25 L CB -0.518 41.445 42.059 -0.160 0.000 0.903 25 L HN 0.311 nan 8.230 nan 0.000 0.435 26 E N 0.380 120.484 120.200 -0.159 0.000 2.285 26 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 26 E C 1.328 177.852 176.600 -0.127 0.000 0.997 26 E CA 0.526 56.862 56.400 -0.106 0.000 0.845 26 E CB 0.008 29.691 29.700 -0.027 0.000 0.782 26 E HN 0.380 nan 8.360 nan 0.000 0.491 27 A N 1.619 124.313 122.820 -0.211 0.000 2.958 27 A HA 0.052 4.372 4.320 -0.000 0.000 0.247 27 A C 1.370 178.919 177.584 -0.058 0.000 1.679 27 A CA 0.058 51.951 52.037 -0.241 0.000 1.345 27 A CB -0.787 17.817 19.000 -0.660 0.000 1.013 27 A HN 0.037 nan 8.150 nan 0.000 0.641 28 T N 0.025 114.553 114.554 -0.043 0.000 2.759 28 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 28 T C 1.350 176.185 174.700 0.224 0.000 1.042 28 T CA 1.462 63.599 62.100 0.062 0.000 1.140 28 T CB -0.134 68.750 68.868 0.027 0.000 0.864 28 T HN 0.384 nan 8.240 nan 0.000 0.455 29 L N 0.389 121.658 121.223 0.077 0.000 2.628 29 L HA 0.457 4.797 4.340 -0.000 0.000 0.229 29 L C 0.962 177.679 176.870 -0.255 0.000 1.137 29 L CA 0.581 55.412 54.840 -0.015 0.000 0.909 29 L CB -0.834 41.202 42.059 -0.038 0.000 1.137 29 L HN 0.429 nan 8.230 nan 0.000 0.470 30 G N -1.490 107.087 108.800 -0.371 0.000 2.592 30 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.684 30 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.684 30 G C -0.878 173.678 174.900 -0.572 0.000 1.291 30 G CA -0.751 43.772 45.100 -0.962 0.000 0.891 30 G HN -0.105 nan 8.290 nan 0.000 0.544 31 F N 2.436 122.209 119.950 -0.294 0.000 2.385 31 F HA 0.467 4.994 4.527 -0.000 0.000 0.360 31 F C 0.772 176.658 175.800 0.143 0.000 1.122 31 F CA -0.511 57.507 58.000 0.031 0.000 1.090 31 F CB 1.507 40.583 39.000 0.126 0.000 1.150 31 F HN 0.657 nan 8.300 nan 0.000 0.472 32 D N 1.454 122.009 120.400 0.259 0.000 2.478 32 D HA 0.221 4.861 4.640 -0.000 0.000 0.263 32 D C -0.091 176.202 176.300 -0.011 0.000 1.153 32 D CA -0.594 53.462 54.000 0.092 0.000 1.038 32 D CB 0.522 41.302 40.800 -0.034 0.000 1.120 32 D HN 0.409 nan 8.370 nan 0.000 0.564 33 N N -0.380 118.124 118.700 -0.328 0.000 2.783 33 N HA -0.152 4.588 4.740 -0.000 0.000 0.247 33 N C -1.237 173.859 175.510 -0.690 0.000 1.089 33 N CA 0.589 53.329 53.050 -0.517 0.000 0.690 33 N CB -1.449 36.943 38.487 -0.159 0.000 0.991 33 N HN 0.534 nan 8.380 nan 0.000 0.552 34 H N -1.943 116.671 119.070 -0.760 0.000 3.037 34 H HA 0.237 4.793 4.556 -0.000 0.000 0.355 34 H C -0.363 174.591 175.328 -0.623 0.000 1.263 34 H CA -0.419 55.385 56.048 -0.406 0.000 1.129 34 H CB 0.612 30.253 29.762 -0.202 0.000 1.861 34 H HN 0.033 nan 8.280 nan 0.000 0.546 35 W N 1.887 123.108 121.300 -0.133 0.000 2.261 35 W HA 0.314 4.974 4.660 -0.000 0.000 0.323 35 W C 0.461 176.807 176.519 -0.288 0.000 1.243 35 W CA 0.222 57.513 57.345 -0.090 0.000 1.210 35 W CB 0.604 30.028 29.460 -0.060 0.000 1.149 35 W HN 0.316 nan 8.180 nan 0.000 0.562 36 H N 2.694 121.934 119.070 0.283 0.000 2.851 36 H HA 0.281 4.837 4.556 -0.000 0.000 0.372 36 H C -2.332 172.983 175.328 -0.022 0.000 1.158 36 H CA -1.821 54.296 56.048 0.114 0.000 1.159 36 H CB 2.166 31.916 29.762 -0.021 0.000 1.757 36 H HN 0.039 nan 8.280 nan 0.000 0.546 37 P HA 0.176 nan 4.420 nan 0.000 0.279 37 P C -0.194 176.739 177.300 -0.612 0.000 1.239 37 P CA -0.098 62.391 63.100 -1.018 0.000 0.789 37 P CB 1.656 32.089 31.700 -2.112 0.000 0.933 38 A N 2.559 125.158 122.820 -0.367 0.000 2.070 38 A HA 0.654 4.974 4.320 -0.000 0.000 0.202 38 A C 0.777 178.398 177.584 0.062 0.000 1.277 38 A CA 1.032 53.036 52.037 -0.054 0.000 0.872 38 A CB -0.060 18.898 19.000 -0.071 0.000 0.933 38 A HN 0.738 nan 8.150 nan 0.000 0.475 39 A N -1.873 120.877 122.820 -0.116 0.000 2.483 39 A HA 0.597 4.917 4.320 -0.000 0.000 0.294 39 A C -1.788 175.573 177.584 -0.371 0.000 1.077 39 A CA -0.672 51.290 52.037 -0.125 0.000 0.633 39 A CB -0.209 18.780 19.000 -0.019 0.000 1.318 39 A HN 0.277 nan 8.150 nan 0.000 0.455 40 F N 0.762 120.704 119.950 -0.014 0.000 2.404 40 F HA 0.369 4.896 4.527 -0.000 0.000 0.339 40 F C 1.404 177.162 175.800 -0.069 0.000 1.105 40 F CA 0.294 58.244 58.000 -0.083 0.000 1.087 40 F CB 1.505 40.453 39.000 -0.087 0.000 1.143 40 F HN 0.868 nan 8.300 nan 0.000 0.491 41 D N 0.810 121.239 120.400 0.048 0.000 2.149 41 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 41 D C 1.727 178.139 176.300 0.187 0.000 1.001 41 D CA 1.877 55.914 54.000 0.062 0.000 0.849 41 D CB -0.099 40.717 40.800 0.026 0.000 0.939 41 D HN 0.683 nan 8.370 nan 0.000 0.449 42 H N -0.672 118.448 119.070 0.082 0.000 2.567 42 H HA 0.048 4.604 4.556 0.000 0.000 0.276 42 H C 1.267 176.624 175.328 0.048 0.000 1.016 42 H CA 0.295 56.372 56.048 0.048 0.000 1.186 42 H CB 0.240 30.017 29.762 0.026 0.000 1.351 42 H HN 0.355 nan 8.280 nan 0.000 0.605 43 E N 0.605 120.915 120.200 0.184 0.000 2.435 43 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 43 E C -0.220 176.427 176.600 0.078 0.000 1.029 43 E CA 0.184 56.657 56.400 0.123 0.000 0.865 43 E CB 0.505 30.280 29.700 0.126 0.000 0.833 43 E HN 0.367 nan 8.360 nan 0.000 0.510 44 L N 1.175 122.441 121.223 0.071 0.000 2.345 44 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 44 L C -0.263 176.610 176.870 0.006 0.000 0.999 44 L CA -0.739 54.116 54.840 0.025 0.000 0.849 44 L CB 1.519 43.586 42.059 0.014 0.000 1.220 44 L HN -0.064 nan 8.230 nan 0.000 0.422 45 A N 2.145 124.953 122.820 -0.019 0.000 2.242 45 A HA 0.510 4.830 4.320 -0.000 0.000 0.304 45 A C -0.126 177.420 177.584 -0.063 0.000 1.100 45 A CA -0.452 51.565 52.037 -0.032 0.000 0.860 45 A CB 0.729 19.710 19.000 -0.031 0.000 1.168 45 A HN 0.646 nan 8.150 nan 0.000 0.503 46 E N -0.203 119.961 120.200 -0.059 0.000 2.465 46 E HA 0.354 4.704 4.350 -0.000 0.000 0.260 46 E C 1.225 177.753 176.600 -0.120 0.000 0.980 46 E CA 1.637 57.990 56.400 -0.078 0.000 0.927 46 E CB -0.085 29.584 29.700 -0.052 0.000 0.934 46 E HN 1.683 nan 8.360 nan 0.000 0.459 47 G N 3.372 112.059 108.800 -0.188 0.000 2.189 47 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.267 47 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.267 47 G C 0.317 174.967 174.900 -0.418 0.000 0.975 47 G CA 0.609 45.544 45.100 -0.275 0.000 0.644 47 G HN 0.650 nan 8.290 nan 0.000 0.537 48 E N -0.527 119.474 120.200 -0.331 0.000 2.349 48 E HA 0.642 4.992 4.350 -0.000 0.000 0.262 48 E C -0.595 175.748 176.600 -0.429 0.000 1.088 48 E CA -0.835 55.411 56.400 -0.258 0.000 0.899 48 E CB 0.347 29.991 29.700 -0.093 0.000 1.044 48 E HN 0.097 nan 8.360 nan 0.000 0.420 49 F N 1.766 121.730 119.950 0.023 0.000 2.546 49 F HA 0.499 5.026 4.527 -0.000 0.000 0.320 49 F C -0.584 175.238 175.800 0.038 0.000 1.076 49 F CA -0.761 57.260 58.000 0.035 0.000 0.928 49 F CB 2.107 41.132 39.000 0.041 0.000 1.189 49 F HN 0.138 nan 8.300 nan 0.000 0.465 50 V N 2.242 122.306 119.914 0.249 0.000 2.612 50 V HA 0.725 4.845 4.120 -0.000 0.000 0.301 50 V C -0.685 175.493 176.094 0.141 0.000 1.059 50 V CA -0.971 61.420 62.300 0.151 0.000 0.886 50 V CB 1.646 33.527 31.823 0.097 0.000 1.007 50 V HN 0.918 nan 8.190 nan 0.000 0.426 51 A N 4.662 127.546 122.820 0.107 0.000 2.305 51 A HA 0.965 5.285 4.320 -0.000 0.000 0.322 51 A C -0.389 177.224 177.584 0.049 0.000 1.187 51 A CA -0.403 51.683 52.037 0.082 0.000 0.825 51 A CB 1.488 20.529 19.000 0.067 0.000 1.164 51 A HN 1.679 nan 8.150 nan 0.000 0.498 52 V N -0.609 119.324 119.914 0.032 0.000 3.159 52 V HA 0.905 5.025 4.120 -0.000 0.000 0.308 52 V C -0.549 175.539 176.094 -0.009 0.000 1.190 52 V CA -0.526 61.781 62.300 0.012 0.000 1.037 52 V CB 1.697 33.525 31.823 0.009 0.000 1.060 52 V HN 0.769 nan 8.190 nan 0.000 0.437 53 T N 4.215 118.762 114.554 -0.010 0.000 2.809 53 T HA 0.742 5.092 4.350 -0.000 0.000 0.284 53 T C -0.535 174.141 174.700 -0.040 0.000 0.992 53 T CA -0.223 61.861 62.100 -0.026 0.000 0.957 53 T CB 1.085 69.948 68.868 -0.008 0.000 0.942 53 T HN 0.768 nan 8.240 nan 0.000 0.439 54 M N 3.479 123.025 119.600 -0.090 0.000 2.263 54 M HA 0.418 4.898 4.480 -0.000 0.000 0.295 54 M C -0.521 175.680 176.300 -0.166 0.000 1.028 54 M CA -0.891 54.328 55.300 -0.134 0.000 0.921 54 M CB 1.937 34.428 32.600 -0.182 0.000 1.601 54 M HN 0.385 nan 8.290 nan 0.000 0.440 55 L N 2.980 124.086 121.223 -0.194 0.000 3.742 55 L HA -0.266 4.074 4.340 -0.000 0.000 0.431 55 L C 1.064 177.870 176.870 -0.108 0.000 1.220 55 L CA 1.453 56.173 54.840 -0.199 0.000 0.863 55 L CB -2.350 39.548 42.059 -0.268 0.000 1.751 55 L HN 1.225 nan 8.230 nan 0.000 0.922 56 G N -2.266 106.493 108.800 -0.067 0.000 2.205 56 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.261 56 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.261 56 G C 0.258 175.140 174.900 -0.029 0.000 0.980 56 G CA 0.376 45.455 45.100 -0.034 0.000 0.632 56 G HN 0.529 nan 8.290 nan 0.000 0.533 57 E N 0.783 120.956 120.200 -0.046 0.000 2.156 57 E HA 0.436 4.786 4.350 -0.000 0.000 0.279 57 E C -0.093 176.484 176.600 -0.039 0.000 0.965 57 E CA -0.631 55.754 56.400 -0.025 0.000 0.789 57 E CB 1.128 30.825 29.700 -0.005 0.000 1.098 57 E HN 0.243 nan 8.360 nan 0.000 0.397 58 K N 2.050 122.442 120.400 -0.012 0.000 2.339 58 K HA 0.284 4.604 4.320 -0.000 0.000 0.286 58 K C -0.694 175.910 176.600 0.007 0.000 1.050 58 K CA -0.248 56.032 56.287 -0.011 0.000 0.956 58 K CB 1.017 33.511 32.500 -0.010 0.000 0.990 58 K HN 0.182 nan 8.250 nan 0.000 0.475 59 V N 4.344 124.249 119.914 -0.013 0.000 2.680 59 V HA 0.336 4.456 4.120 -0.000 0.000 0.309 59 V C -0.906 175.231 176.094 0.073 0.000 1.052 59 V CA -1.077 61.224 62.300 0.001 0.000 0.908 59 V CB 1.802 33.513 31.823 -0.188 0.000 1.001 59 V HN 0.531 nan 8.190 nan 0.000 0.431 60 L N 5.612 126.929 121.223 0.157 0.000 2.307 60 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 60 L C -0.878 176.119 176.870 0.211 0.000 1.023 60 L CA 0.123 55.087 54.840 0.207 0.000 0.810 60 L CB 1.237 43.468 42.059 0.287 0.000 1.231 60 L HN 0.543 nan 8.230 nan 0.000 0.423 61 L N 4.330 125.676 121.223 0.206 0.000 2.346 61 L HA 0.808 5.148 4.340 -0.000 0.000 0.274 61 L C -0.095 176.872 176.870 0.161 0.000 1.007 61 L CA -0.465 54.469 54.840 0.157 0.000 0.818 61 L CB 2.065 44.179 42.059 0.092 0.000 1.284 61 L HN 0.658 nan 8.230 nan 0.000 0.424 62 T N 1.102 115.691 114.554 0.057 0.000 2.802 62 T HA 0.358 4.708 4.350 -0.000 0.000 0.311 62 T C -1.560 173.078 174.700 -0.102 0.000 1.405 62 T CA -0.688 61.330 62.100 -0.137 0.000 1.016 62 T CB 2.029 70.690 68.868 -0.344 0.000 1.352 62 T HN 0.641 nan 8.240 nan 0.000 0.498 63 R N 1.798 122.202 120.500 -0.159 0.000 2.265 63 R HA 0.756 5.096 4.340 -0.000 0.000 0.328 63 R C -1.094 175.148 176.300 -0.098 0.000 0.969 63 R CA -0.509 55.538 56.100 -0.087 0.000 0.832 63 R CB 0.811 31.070 30.300 -0.068 0.000 1.139 63 R HN 0.650 nan 8.270 nan 0.000 0.457 64 A N 4.288 127.078 122.820 -0.050 0.000 2.291 64 A HA 0.326 4.646 4.320 -0.000 0.000 0.311 64 A C -0.386 177.189 177.584 -0.014 0.000 1.224 64 A CA -0.641 51.375 52.037 -0.035 0.000 0.821 64 A CB 0.517 19.510 19.000 -0.012 0.000 1.172 64 A HN 0.945 nan 8.150 nan 0.000 0.494 65 K N 1.815 122.205 120.400 -0.016 0.000 3.096 65 K HA -0.229 4.091 4.320 -0.000 0.000 0.266 65 K C 1.039 177.637 176.600 -0.004 0.000 1.043 65 K CA 0.900 57.184 56.287 -0.006 0.000 0.758 65 K CB -1.913 30.588 32.500 0.003 0.000 1.260 65 K HN 2.312 nan 8.250 nan 0.000 0.481 66 G N -0.418 108.376 108.800 -0.010 0.000 2.267 66 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 66 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 66 G C -0.131 174.771 174.900 0.004 0.000 0.998 66 G CA 0.789 45.887 45.100 -0.003 0.000 0.620 66 G HN 0.496 nan 8.290 nan 0.000 0.529 67 E N 0.295 120.498 120.200 0.006 0.000 2.191 67 E HA 0.508 4.858 4.350 -0.000 0.000 0.278 67 E C 0.003 176.613 176.600 0.017 0.000 0.972 67 E CA -0.846 55.564 56.400 0.017 0.000 0.804 67 E CB 2.509 32.224 29.700 0.024 0.000 1.110 67 E HN 0.097 nan 8.360 nan 0.000 0.394 68 V N 4.159 124.090 119.914 0.028 0.000 2.572 68 V HA 0.078 4.198 4.120 -0.000 0.000 0.291 68 V C 0.317 176.446 176.094 0.058 0.000 1.039 68 V CA 0.147 62.467 62.300 0.034 0.000 1.055 68 V CB 0.390 32.236 31.823 0.038 0.000 0.969 68 V HN 0.504 nan 8.190 nan 0.000 0.482 69 K N 3.175 123.612 120.400 0.063 0.000 2.318 69 K HA 0.832 5.152 4.320 -0.000 0.000 0.249 69 K C -0.605 176.072 176.600 0.128 0.000 0.942 69 K CA -0.513 55.831 56.287 0.095 0.000 0.808 69 K CB 2.482 35.031 32.500 0.082 0.000 1.189 69 K HN 0.718 nan 8.250 nan 0.000 0.428 70 A N 3.277 126.200 122.820 0.171 0.000 2.343 70 A HA 0.755 5.075 4.320 -0.000 0.000 0.308 70 A C -1.030 176.745 177.584 0.319 0.000 1.092 70 A CA -0.716 51.453 52.037 0.221 0.000 0.751 70 A CB 0.753 19.875 19.000 0.204 0.000 1.203 70 A HN 0.750 nan 8.150 nan 0.000 0.452 71 I N 1.417 122.176 120.570 0.316 0.000 2.865 71 I HA 0.685 4.855 4.170 -0.000 0.000 0.302 71 I C 0.385 176.727 176.117 0.376 0.000 1.140 71 I CA -1.022 60.462 61.300 0.306 0.000 1.021 71 I CB 2.025 40.137 38.000 0.187 0.000 1.233 71 I HN 0.832 nan 8.210 nan 0.000 0.427 72 A N 3.567 126.589 122.820 0.337 0.000 2.548 72 A HA 0.014 4.334 4.320 -0.000 0.000 0.247 72 A C -0.024 177.677 177.584 0.195 0.000 1.067 72 A CA 0.254 52.459 52.037 0.280 0.000 0.757 72 A CB -0.177 18.897 19.000 0.124 0.000 0.996 72 A HN 0.685 nan 8.150 nan 0.000 0.504 73 D N 2.126 122.594 120.400 0.114 0.000 2.845 73 D HA 0.416 5.056 4.640 -0.000 0.000 0.235 73 D C 0.264 176.401 176.300 -0.271 0.000 1.158 73 D CA 0.945 54.957 54.000 0.021 0.000 0.990 73 D CB -0.498 40.340 40.800 0.064 0.000 1.094 73 D HN 0.697 nan 8.370 nan 0.000 0.486 74 G N 0.676 109.162 108.800 -0.524 0.000 2.659 74 G HA2 0.250 4.210 3.960 -0.000 0.000 0.291 74 G HA3 0.250 4.210 3.960 -0.000 0.000 0.291 74 G C -0.760 173.745 174.900 -0.659 0.000 1.379 74 G CA -0.668 44.108 45.100 -0.541 0.000 1.254 74 G HN 0.315 nan 8.290 nan 0.000 0.590 75 C N 2.545 121.404 119.300 -0.735 0.000 2.644 75 C HA 0.547 5.007 4.460 -0.000 0.000 0.417 75 C C 2.055 176.994 174.990 -0.085 0.000 1.304 75 C CA 0.504 59.342 59.018 -0.301 0.000 2.035 75 C CB 0.172 27.817 27.740 -0.160 0.000 2.673 75 C HN 1.063 nan 8.230 nan 0.000 0.602 76 A N 3.082 125.995 122.820 0.155 0.000 2.119 76 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 76 A C 2.055 179.667 177.584 0.047 0.000 1.153 76 A CA 1.573 53.715 52.037 0.174 0.000 0.692 76 A CB -0.868 18.379 19.000 0.412 0.000 0.799 76 A HN 1.072 nan 8.150 nan 0.000 0.458 77 H N -0.372 118.452 119.070 -0.411 0.000 2.300 77 H HA 0.086 4.642 4.556 -0.000 0.000 0.302 77 H C 1.071 176.149 175.328 -0.417 0.000 1.049 77 H CA 1.189 56.721 56.048 -0.860 0.000 1.254 77 H CB 0.090 28.859 29.762 -1.656 0.000 1.396 77 H HN 0.336 nan 8.280 nan 0.000 0.518 78 R N -0.503 119.689 120.500 -0.513 0.000 2.613 78 R HA 0.147 4.487 4.340 -0.000 0.000 0.361 78 R C 0.577 176.751 176.300 -0.210 0.000 1.072 78 R CA 0.397 56.260 56.100 -0.394 0.000 1.089 78 R CB 1.294 31.345 30.300 -0.415 0.000 1.343 78 R HN 0.686 nan 8.270 nan 0.000 0.571 79 G N 1.526 110.211 108.800 -0.192 0.000 2.187 79 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 79 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 79 G C 0.437 175.229 174.900 -0.181 0.000 1.000 79 G CA 0.619 45.620 45.100 -0.166 0.000 0.718 79 G HN 0.295 nan 8.290 nan 0.000 0.519 80 V N -2.443 117.344 119.914 -0.212 0.000 2.881 80 V HA 0.704 4.824 4.120 -0.000 0.000 0.303 80 V C -1.741 174.216 176.094 -0.227 0.000 1.070 80 V CA -2.244 59.966 62.300 -0.150 0.000 1.074 80 V CB 1.312 33.044 31.823 -0.153 0.000 1.012 80 V HN 0.065 nan 8.190 nan 0.000 0.482 81 P HA 0.372 nan 4.420 nan 0.000 0.286 81 P C -0.111 177.253 177.300 0.106 0.000 1.269 81 P CA -0.257 62.784 63.100 -0.098 0.000 0.787 81 P CB 0.510 32.212 31.700 0.002 0.000 0.920 82 F N 0.815 120.855 119.950 0.150 0.000 2.216 82 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 82 F C 2.354 178.234 175.800 0.134 0.000 1.085 82 F CA 1.671 59.778 58.000 0.178 0.000 1.326 82 F CB -1.696 37.316 39.000 0.020 0.000 1.027 82 F HN 0.265 nan 8.300 nan 0.000 0.497 83 S N -0.355 115.464 115.700 0.199 0.000 2.493 83 S HA -0.168 4.302 4.470 -0.000 0.000 0.243 83 S C 1.870 176.465 174.600 -0.009 0.000 0.991 83 S CA 0.678 58.912 58.200 0.056 0.000 0.957 83 S CB -0.427 62.804 63.200 0.051 0.000 0.756 83 S HN 0.263 nan 8.310 nan 0.000 0.521 84 K N 1.149 121.542 120.400 -0.011 0.000 2.211 84 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 84 K C 0.903 177.276 176.600 -0.378 0.000 1.050 84 K CA 1.008 57.146 56.287 -0.248 0.000 0.945 84 K CB -0.101 32.132 32.500 -0.445 0.000 0.732 84 K HN 0.754 nan 8.250 nan 0.000 0.451 85 E N 0.225 120.248 120.200 -0.295 0.000 2.829 85 E HA 0.095 4.445 4.350 -0.000 0.000 0.369 85 E C -2.793 173.811 176.600 0.008 0.000 1.097 85 E CA -0.991 55.287 56.400 -0.204 0.000 0.822 85 E CB 0.925 30.407 29.700 -0.364 0.000 1.502 85 E HN -0.142 nan 8.360 nan 0.000 0.387 86 P HA 0.081 nan 4.420 nan 0.000 0.267 86 P C -0.512 176.577 177.300 -0.351 0.000 1.205 86 P CA 0.204 63.040 63.100 -0.439 0.000 0.765 86 P CB 0.828 31.826 31.700 -1.170 0.000 0.828 87 L N 3.413 124.490 121.223 -0.243 0.000 2.370 87 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 87 L C -0.148 176.625 176.870 -0.161 0.000 1.002 87 L CA -0.850 53.875 54.840 -0.191 0.000 0.818 87 L CB 2.407 44.385 42.059 -0.134 0.000 1.325 87 L HN 0.455 nan 8.230 nan 0.000 0.418 88 C N 1.908 121.036 119.300 -0.286 0.000 2.599 88 C HA 0.516 4.976 4.460 -0.000 0.000 0.354 88 C C 0.050 174.821 174.990 -0.365 0.000 1.092 88 C CA -0.412 58.518 59.018 -0.146 0.000 1.280 88 C CB 0.340 28.140 27.740 0.100 0.000 1.829 88 C HN 0.794 nan 8.230 nan 0.000 0.454 89 F N 3.074 123.080 119.950 0.093 0.000 2.678 89 F HA 0.443 4.970 4.527 -0.000 0.000 0.305 89 F C 0.951 176.780 175.800 0.050 0.000 1.090 89 F CA 0.057 58.097 58.000 0.067 0.000 1.272 89 F CB 0.212 39.246 39.000 0.057 0.000 1.060 89 F HN 0.578 nan 8.300 nan 0.000 0.576 90 K N 0.816 121.313 120.400 0.161 0.000 2.592 90 K HA 0.556 4.876 4.320 -0.000 0.000 0.265 90 K C -0.904 175.738 176.600 0.069 0.000 1.006 90 K CA -0.507 55.844 56.287 0.107 0.000 0.907 90 K CB 1.151 33.716 32.500 0.108 0.000 1.309 90 K HN -0.070 nan 8.250 nan 0.000 0.452 91 A N 2.162 125.007 122.820 0.042 0.000 2.580 91 A HA 0.380 4.700 4.320 -0.000 0.000 0.244 91 A C 1.253 178.856 177.584 0.032 0.000 1.045 91 A CA 1.629 53.679 52.037 0.022 0.000 0.761 91 A CB -0.603 18.402 19.000 0.008 0.000 0.962 91 A HN 1.448 nan 8.150 nan 0.000 0.512 92 G N 1.334 110.154 108.800 0.034 0.000 2.179 92 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.220 92 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.220 92 G C 0.415 175.352 174.900 0.061 0.000 0.990 92 G CA 0.737 45.862 45.100 0.043 0.000 0.646 92 G HN 2.459 nan 8.290 nan 0.000 0.517 93 T N -2.963 111.634 114.554 0.073 0.000 2.865 93 T HA 0.807 5.157 4.350 -0.000 0.000 0.294 93 T C -0.957 173.802 174.700 0.098 0.000 1.119 93 T CA -0.256 61.898 62.100 0.090 0.000 1.007 93 T CB 2.837 71.761 68.868 0.092 0.000 1.225 93 T HN 1.566 nan 8.240 nan 0.000 0.515 94 V N 0.628 120.589 119.914 0.079 0.000 2.760 94 V HA 0.726 4.846 4.120 -0.000 0.000 0.309 94 V C -1.120 174.966 176.094 -0.012 0.000 1.077 94 V CA -0.390 61.910 62.300 -0.000 0.000 0.910 94 V CB 2.327 34.056 31.823 -0.156 0.000 1.008 94 V HN 1.175 nan 8.190 nan 0.000 0.424 95 S N 4.950 120.658 115.700 0.013 0.000 2.454 95 S HA 0.400 4.870 4.470 -0.000 0.000 0.306 95 S C -0.369 174.311 174.600 0.132 0.000 1.100 95 S CA -0.355 57.931 58.200 0.144 0.000 1.087 95 S CB 1.244 64.660 63.200 0.360 0.000 1.019 95 S HN 1.068 nan 8.310 nan 0.000 0.480 96 C N 6.112 125.557 119.300 0.242 0.000 2.653 96 C HA 0.194 4.654 4.460 -0.000 0.000 0.421 96 C C 1.969 177.077 174.990 0.196 0.000 1.334 96 C CA -0.553 58.645 59.018 0.301 0.000 1.885 96 C CB -0.702 27.263 27.740 0.375 0.000 2.645 96 C HN 1.055 nan 8.230 nan 0.000 0.601 97 W N 4.541 126.014 121.300 0.288 0.000 2.595 97 W HA -0.033 4.627 4.660 -0.000 0.000 0.257 97 W C 1.355 178.018 176.519 0.240 0.000 1.267 97 W CA 0.288 57.760 57.345 0.212 0.000 1.300 97 W CB -1.149 28.386 29.460 0.125 0.000 1.120 97 W HN 0.821 nan 8.180 nan 0.000 0.618 98 Y N 2.071 122.055 120.300 -0.528 0.000 2.163 98 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 98 Y C 1.562 177.213 175.900 -0.415 0.000 1.112 98 Y CA 1.684 59.459 58.100 -0.542 0.000 1.104 98 Y CB -0.911 36.972 38.460 -0.962 0.000 1.016 98 Y HN -0.044 nan 8.280 nan 0.000 0.497 99 H N -1.440 117.595 119.070 -0.058 0.000 2.674 99 H HA 0.365 4.921 4.556 -0.000 0.000 0.274 99 H C 1.339 176.741 175.328 0.123 0.000 1.121 99 H CA 0.278 56.302 56.048 -0.040 0.000 1.132 99 H CB 0.445 30.116 29.762 -0.152 0.000 1.606 99 H HN 0.396 nan 8.280 nan 0.000 0.558 100 G N 0.177 109.122 108.800 0.242 0.000 2.153 100 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 100 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 100 G C -0.342 174.741 174.900 0.305 0.000 0.994 100 G CA -0.175 45.077 45.100 0.254 0.000 0.698 100 G HN 0.228 nan 8.290 nan 0.000 0.521 101 W N 1.065 122.384 121.300 0.031 0.000 2.264 101 W HA 0.513 5.173 4.660 -0.000 0.000 0.331 101 W C 0.792 177.216 176.519 -0.159 0.000 1.364 101 W CA 0.467 57.744 57.345 -0.114 0.000 1.253 101 W CB 0.362 29.769 29.460 -0.089 0.000 1.215 101 W HN 0.070 nan 8.180 nan 0.000 0.561 102 T N 4.798 119.262 114.554 -0.150 0.000 2.807 102 T HA 0.480 4.830 4.350 -0.000 0.000 0.279 102 T C -1.135 173.381 174.700 -0.307 0.000 0.993 102 T CA -0.456 61.577 62.100 -0.112 0.000 0.970 102 T CB 0.738 69.604 68.868 -0.003 0.000 0.950 102 T HN 0.018 nan 8.240 nan 0.000 0.441 103 Y N 0.627 120.944 120.300 0.028 0.000 2.509 103 Y HA 0.453 5.003 4.550 0.000 0.000 0.341 103 Y C 0.357 176.267 175.900 0.016 0.000 1.038 103 Y CA -1.480 56.638 58.100 0.029 0.000 1.089 103 Y CB 0.986 39.477 38.460 0.052 0.000 1.241 103 Y HN 0.475 nan 8.280 nan 0.000 0.468 104 D N 1.928 122.435 120.400 0.178 0.000 2.312 104 D HA 0.147 4.787 4.640 -0.000 0.000 0.252 104 D C 0.671 177.040 176.300 0.115 0.000 1.150 104 D CA 0.178 54.243 54.000 0.109 0.000 0.870 104 D CB 1.240 42.083 40.800 0.071 0.000 1.153 104 D HN 0.667 nan 8.370 nan 0.000 0.457 105 L N 2.808 124.087 121.223 0.093 0.000 2.275 105 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 105 L C 1.516 178.429 176.870 0.071 0.000 1.119 105 L CA 0.597 55.489 54.840 0.087 0.000 0.790 105 L CB -0.049 42.058 42.059 0.081 0.000 0.919 105 L HN 0.373 nan 8.230 nan 0.000 0.443 106 D N 0.372 120.808 120.400 0.059 0.000 2.183 106 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 106 D C 1.003 177.325 176.300 0.037 0.000 0.969 106 D CA 1.432 55.459 54.000 0.045 0.000 0.842 106 D CB 0.066 40.887 40.800 0.035 0.000 0.957 106 D HN 0.573 nan 8.370 nan 0.000 0.484 107 D N -2.662 117.764 120.400 0.043 0.000 2.516 107 D HA 0.161 4.801 4.640 -0.000 0.000 0.241 107 D C 1.392 177.721 176.300 0.048 0.000 1.246 107 D CA 0.415 54.434 54.000 0.033 0.000 0.808 107 D CB -0.129 40.687 40.800 0.026 0.000 1.147 107 D HN 0.062 nan 8.370 nan 0.000 0.527 108 G N 0.920 109.768 108.800 0.080 0.000 2.180 108 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 108 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 108 G C 0.258 175.292 174.900 0.222 0.000 0.989 108 G CA 0.175 45.348 45.100 0.122 0.000 0.692 108 G HN 0.369 nan 8.290 nan 0.000 0.526 109 R N -0.691 119.910 120.500 0.168 0.000 2.539 109 R HA 0.390 4.730 4.340 -0.000 0.000 0.275 109 R C 0.356 176.741 176.300 0.141 0.000 1.077 109 R CA -0.807 55.381 56.100 0.146 0.000 1.097 109 R CB 0.920 31.254 30.300 0.057 0.000 1.018 109 R HN 0.288 nan 8.270 nan 0.000 0.483 110 L N 3.603 124.844 121.223 0.029 0.000 2.385 110 L HA 0.029 4.369 4.340 -0.000 0.000 0.281 110 L C 0.820 177.562 176.870 -0.213 0.000 1.106 110 L CA 0.278 54.962 54.840 -0.259 0.000 0.856 110 L CB 0.993 42.833 42.059 -0.365 0.000 1.186 110 L HN 0.551 nan 8.230 nan 0.000 0.453 111 V N 0.341 120.136 119.914 -0.198 0.000 3.578 111 V HA 0.529 4.649 4.120 -0.000 0.000 0.290 111 V C 0.219 176.216 176.094 -0.161 0.000 1.376 111 V CA 0.081 62.298 62.300 -0.137 0.000 1.083 111 V CB -0.132 31.652 31.823 -0.066 0.000 0.911 111 V HN 0.803 nan 8.190 nan 0.000 0.433 112 D N -1.058 119.205 120.400 -0.229 0.000 2.798 112 D HA 0.405 5.045 4.640 -0.000 0.000 0.265 112 D C -1.820 174.322 176.300 -0.264 0.000 1.223 112 D CA -0.116 53.760 54.000 -0.208 0.000 0.743 112 D CB 2.738 43.467 40.800 -0.118 0.000 1.276 112 D HN -0.069 nan 8.370 nan 0.000 0.421 113 V N 3.146 122.925 119.914 -0.226 0.000 2.419 113 V HA 0.213 4.333 4.120 -0.000 0.000 0.287 113 V C 1.549 177.596 176.094 -0.078 0.000 1.017 113 V CA -0.509 61.676 62.300 -0.191 0.000 0.844 113 V CB 1.343 32.976 31.823 -0.317 0.000 1.011 113 V HN 0.551 nan 8.190 nan 0.000 0.429 114 L N 2.596 123.808 121.223 -0.018 0.000 2.187 114 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 114 L C 2.384 179.242 176.870 -0.020 0.000 1.100 114 L CA 2.088 56.907 54.840 -0.034 0.000 0.765 114 L CB -0.449 41.588 42.059 -0.036 0.000 0.904 114 L HN 0.887 nan 8.230 nan 0.000 0.437 115 T N -5.872 108.697 114.554 0.025 0.000 3.086 115 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 115 T C 0.802 175.507 174.700 0.008 0.000 1.074 115 T CA 0.179 62.297 62.100 0.030 0.000 0.988 115 T CB 0.337 69.254 68.868 0.081 0.000 0.988 115 T HN 0.099 nan 8.240 nan 0.000 0.530 116 S N 2.130 117.815 115.700 -0.025 0.000 2.488 116 S HA 0.428 4.898 4.470 -0.000 0.000 0.151 116 S C -3.110 171.441 174.600 -0.080 0.000 1.401 116 S CA -1.027 57.145 58.200 -0.048 0.000 1.221 116 S CB 0.319 63.488 63.200 -0.051 0.000 1.407 116 S HN 0.055 nan 8.310 nan 0.000 0.406 117 P HA 0.188 nan 4.420 nan 0.000 0.260 117 P C 0.993 178.245 177.300 -0.081 0.000 1.172 117 P CA 1.593 64.648 63.100 -0.074 0.000 0.760 117 P CB 0.225 31.891 31.700 -0.056 0.000 0.773 118 G N 2.200 110.943 108.800 -0.096 0.000 2.168 118 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 118 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 118 G C 0.533 175.367 174.900 -0.111 0.000 0.997 118 G CA 0.278 45.321 45.100 -0.095 0.000 0.708 118 G HN 0.765 nan 8.290 nan 0.000 0.520 119 S N 0.940 116.555 115.700 -0.141 0.000 2.573 119 S HA 0.293 4.763 4.470 -0.000 0.000 0.297 119 S C 0.373 174.873 174.600 -0.167 0.000 1.280 119 S CA -0.007 58.098 58.200 -0.159 0.000 1.061 119 S CB 0.906 63.972 63.200 -0.224 0.000 0.812 119 S HN 0.283 nan 8.310 nan 0.000 0.500 120 P HA -0.068 nan 4.420 nan 0.000 0.228 120 P C 1.354 178.567 177.300 -0.145 0.000 1.151 120 P CA 0.974 64.004 63.100 -0.116 0.000 0.770 120 P CB -0.383 31.268 31.700 -0.080 0.000 0.786 121 V N -3.365 116.425 119.914 -0.207 0.000 3.041 121 V HA 0.013 4.133 4.120 -0.000 0.000 0.260 121 V C 1.395 177.310 176.094 -0.298 0.000 1.105 121 V CA 0.178 62.328 62.300 -0.250 0.000 1.125 121 V CB -1.357 30.249 31.823 -0.361 0.000 0.730 121 V HN -0.121 nan 8.190 nan 0.000 0.479 122 I N 2.714 123.101 120.570 -0.305 0.000 2.741 122 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 122 I C 1.568 177.577 176.117 -0.180 0.000 1.192 122 I CA 1.487 62.621 61.300 -0.278 0.000 1.426 122 I CB 0.042 37.899 38.000 -0.237 0.000 1.367 122 I HN 0.518 nan 8.210 nan 0.000 0.563 123 G N 5.242 113.948 108.800 -0.156 0.000 2.176 123 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 123 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 123 G C 0.776 175.635 174.900 -0.069 0.000 0.979 123 G CA -0.080 44.964 45.100 -0.094 0.000 0.641 123 G HN 0.658 nan 8.290 nan 0.000 0.530 124 K N -0.454 119.896 120.400 -0.084 0.000 2.413 124 K HA 0.502 4.822 4.320 -0.000 0.000 0.204 124 K C 0.484 177.073 176.600 -0.017 0.000 1.041 124 K CA 0.117 56.375 56.287 -0.047 0.000 1.082 124 K CB 1.122 33.590 32.500 -0.054 0.000 0.871 124 K HN 0.451 nan 8.250 nan 0.000 0.535 125 I N -0.105 120.455 120.570 -0.017 0.000 2.865 125 I HA 0.457 4.627 4.170 -0.000 0.000 0.302 125 I C -0.512 175.680 176.117 0.126 0.000 1.140 125 I CA -1.081 60.259 61.300 0.067 0.000 1.021 125 I CB 2.555 40.610 38.000 0.092 0.000 1.233 125 I HN -0.017 nan 8.210 nan 0.000 0.427 126 G N 4.298 113.216 108.800 0.197 0.000 2.667 126 G HA2 0.657 4.617 3.960 -0.000 0.000 0.294 126 G HA3 0.657 4.617 3.960 -0.000 0.000 0.294 126 G C -1.424 173.593 174.900 0.195 0.000 1.467 126 G CA -0.586 44.655 45.100 0.236 0.000 0.852 126 G HN 0.687 nan 8.290 nan 0.000 0.521 127 I N -2.092 118.567 120.570 0.149 0.000 3.237 127 I HA 0.716 4.886 4.170 -0.000 0.000 0.308 127 I C -0.279 175.818 176.117 -0.033 0.000 1.093 127 I CA -1.416 59.897 61.300 0.023 0.000 1.001 127 I CB 1.910 39.857 38.000 -0.089 0.000 1.245 127 I HN 0.129 nan 8.210 nan 0.000 0.485 128 K N 2.484 122.826 120.400 -0.096 0.000 2.322 128 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 128 K C -0.832 175.579 176.600 -0.314 0.000 1.042 128 K CA -0.107 56.034 56.287 -0.243 0.000 0.958 128 K CB 1.144 33.432 32.500 -0.352 0.000 0.984 128 K HN 0.589 nan 8.250 nan 0.000 0.473 129 V N 1.962 121.682 119.914 -0.323 0.000 2.715 129 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 129 V C -1.055 174.848 176.094 -0.319 0.000 1.054 129 V CA -1.070 61.115 62.300 -0.191 0.000 0.928 129 V CB 1.168 32.974 31.823 -0.029 0.000 1.007 129 V HN 0.516 nan 8.190 nan 0.000 0.437 130 Y N 2.002 122.327 120.300 0.043 0.000 2.393 130 Y HA 0.687 5.237 4.550 -0.000 0.000 0.341 130 Y C -2.421 173.508 175.900 0.049 0.000 0.988 130 Y CA -2.900 55.221 58.100 0.034 0.000 1.078 130 Y CB 1.588 40.066 38.460 0.030 0.000 1.203 130 Y HN 0.457 nan 8.280 nan 0.000 0.453 131 P HA 0.106 nan 4.420 nan 0.000 0.268 131 P C -1.009 176.476 177.300 0.308 0.000 1.204 131 P CA 0.091 63.277 63.100 0.142 0.000 0.768 131 P CB 0.665 32.333 31.700 -0.054 0.000 0.842 132 V N 3.832 123.973 119.914 0.379 0.000 2.735 132 V HA 0.501 4.621 4.120 -0.000 0.000 0.310 132 V C -0.300 175.999 176.094 0.341 0.000 1.061 132 V CA -0.414 62.140 62.300 0.424 0.000 0.913 132 V CB 1.891 33.853 31.823 0.232 0.000 1.005 132 V HN 0.473 nan 8.190 nan 0.000 0.428 133 Q N 2.590 122.532 119.800 0.237 0.000 2.271 133 Q HA 0.641 4.981 4.340 -0.000 0.000 0.268 133 Q C -2.013 174.007 176.000 0.034 0.000 1.021 133 Q CA -0.429 55.351 55.803 -0.038 0.000 0.802 133 Q CB 2.429 30.880 28.738 -0.478 0.000 1.282 133 Q HN 0.578 nan 8.270 nan 0.000 0.431 134 V N 2.372 122.303 119.914 0.027 0.000 2.407 134 V HA 0.885 5.005 4.120 -0.000 0.000 0.278 134 V C -0.374 175.751 176.094 0.053 0.000 1.037 134 V CA -0.245 62.083 62.300 0.047 0.000 0.900 134 V CB 1.099 32.934 31.823 0.020 0.000 0.983 134 V HN 0.811 nan 8.190 nan 0.000 0.459 135 A N 3.804 126.706 122.820 0.137 0.000 2.459 135 A HA 0.676 4.996 4.320 -0.000 0.000 0.296 135 A C -0.111 177.566 177.584 0.154 0.000 1.039 135 A CA -0.461 51.650 52.037 0.123 0.000 0.698 135 A CB 1.637 20.697 19.000 0.101 0.000 1.261 135 A HN 0.752 nan 8.150 nan 0.000 0.405 136 Q N 0.625 120.440 119.800 0.024 0.000 2.461 136 Q HA -0.254 4.086 4.340 -0.000 0.000 0.273 136 Q C 1.048 176.989 176.000 -0.098 0.000 1.163 136 Q CA 2.086 57.839 55.803 -0.084 0.000 0.929 136 Q CB -2.119 26.510 28.738 -0.182 0.000 1.334 136 Q HN 2.642 nan 8.270 nan 0.000 0.499 137 G N -2.162 106.590 108.800 -0.079 0.000 2.162 137 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 137 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 137 G C 0.151 175.013 174.900 -0.064 0.000 0.976 137 G CA 0.268 45.294 45.100 -0.123 0.000 0.655 137 G HN 0.407 nan 8.290 nan 0.000 0.533 138 V N 0.723 120.566 119.914 -0.119 0.000 2.459 138 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 138 V C 0.614 176.396 176.094 -0.521 0.000 1.029 138 V CA -0.894 61.144 62.300 -0.437 0.000 0.874 138 V CB 2.024 33.435 31.823 -0.686 0.000 0.985 138 V HN 0.221 nan 8.190 nan 0.000 0.438 139 V N 5.672 125.263 119.914 -0.538 0.000 2.408 139 V HA 0.362 4.482 4.120 -0.000 0.000 0.267 139 V C -0.354 175.442 176.094 -0.497 0.000 1.047 139 V CA -0.040 62.058 62.300 -0.337 0.000 0.937 139 V CB 0.225 31.940 31.823 -0.179 0.000 0.999 139 V HN 0.600 nan 8.190 nan 0.000 0.472 140 F N 3.808 123.697 119.950 -0.102 0.000 2.422 140 F HA 0.683 5.210 4.527 0.000 0.000 0.333 140 F C 0.146 176.121 175.800 0.293 0.000 1.095 140 F CA -0.650 57.350 58.000 -0.000 0.000 1.038 140 F CB 1.944 40.888 39.000 -0.093 0.000 1.156 140 F HN 0.167 nan 8.300 nan 0.000 0.483 141 V N 3.418 123.624 119.914 0.486 0.000 2.656 141 V HA 0.294 4.414 4.120 -0.000 0.000 0.307 141 V C -1.006 175.189 176.094 0.169 0.000 1.051 141 V CA -1.027 61.470 62.300 0.328 0.000 0.893 141 V CB 1.988 33.841 31.823 0.049 0.000 0.999 141 V HN 0.533 nan 8.190 nan 0.000 0.426 142 F N 5.797 125.511 119.950 -0.394 0.000 2.390 142 F HA 0.558 5.085 4.527 -0.000 0.000 0.361 142 F C -0.103 175.548 175.800 -0.249 0.000 1.124 142 F CA -0.595 56.941 58.000 -0.772 0.000 1.149 142 F CB 0.472 38.602 39.000 -1.450 0.000 1.160 142 F HN 0.242 nan 8.300 nan 0.000 0.501 143 I N 5.718 125.977 120.570 -0.518 0.000 2.331 143 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 143 I C 0.434 176.302 176.117 -0.414 0.000 0.998 143 I CA -0.332 60.814 61.300 -0.256 0.000 1.267 143 I CB 0.452 38.344 38.000 -0.180 0.000 1.386 143 I HN 0.734 nan 8.210 nan 0.000 0.476 144 G N 5.603 114.313 108.800 -0.150 0.000 2.333 144 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.330 144 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.330 144 G C -0.428 174.479 174.900 0.012 0.000 1.465 144 G CA -0.643 44.384 45.100 -0.121 0.000 0.996 144 G HN 0.463 nan 8.290 nan 0.000 0.655 145 D N 0.082 120.494 120.400 0.020 0.000 2.348 145 D HA 0.076 4.716 4.640 -0.000 0.000 0.211 145 D C 0.974 177.302 176.300 0.047 0.000 0.998 145 D CA 0.734 54.749 54.000 0.025 0.000 0.873 145 D CB 0.680 41.486 40.800 0.011 0.000 0.925 145 D HN 0.565 nan 8.370 nan 0.000 0.524 146 E N 1.088 121.347 120.200 0.097 0.000 2.312 146 E HA 0.134 4.484 4.350 -0.000 0.000 0.259 146 E C 0.326 176.959 176.600 0.055 0.000 1.122 146 E CA -0.566 55.885 56.400 0.086 0.000 0.922 146 E CB 1.243 31.005 29.700 0.104 0.000 1.109 146 E HN -0.040 nan 8.360 nan 0.000 0.442 147 E N 2.363 122.520 120.200 -0.071 0.000 2.383 147 E HA 0.106 4.456 4.350 -0.000 0.000 0.264 147 E C -2.037 174.231 176.600 -0.554 0.000 1.050 147 E CA -1.518 54.747 56.400 -0.224 0.000 0.896 147 E CB 0.244 29.852 29.700 -0.152 0.000 0.982 147 E HN 0.281 nan 8.360 nan 0.000 0.424 148 P HA 0.065 nan 4.420 nan 0.000 0.275 148 P C -0.298 176.541 177.300 -0.767 0.000 1.227 148 P CA 0.092 62.116 63.100 -1.793 0.000 0.781 148 P CB 0.720 31.477 31.700 -1.572 0.000 0.906 149 H N 0.714 119.524 119.070 -0.434 0.000 2.669 149 H HA 0.616 5.172 4.556 0.000 0.000 0.318 149 H C -0.175 175.196 175.328 0.072 0.000 1.429 149 H CA -1.197 54.773 56.048 -0.128 0.000 1.460 149 H CB 0.237 29.914 29.762 -0.140 0.000 1.784 149 H HN 0.478 nan 8.280 nan 0.000 0.750 150 A N 1.163 124.117 122.820 0.224 0.000 2.488 150 A HA 0.070 4.390 4.320 -0.000 0.000 0.249 150 A C 1.366 178.995 177.584 0.075 0.000 1.083 150 A CA -0.405 51.687 52.037 0.092 0.000 0.768 150 A CB -0.101 18.904 19.000 0.010 0.000 1.017 150 A HN 0.680 nan 8.150 nan 0.000 0.496 151 L N 3.763 124.796 121.223 -0.317 0.000 2.081 151 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 151 L C 2.590 179.219 176.870 -0.402 0.000 1.080 151 L CA 3.036 57.434 54.840 -0.736 0.000 0.754 151 L CB -0.713 40.650 42.059 -1.160 0.000 0.893 151 L HN 0.870 nan 8.230 nan 0.000 0.433 152 S N -1.341 114.197 115.700 -0.271 0.000 2.440 152 S HA -0.200 4.270 4.470 -0.000 0.000 0.238 152 S C 1.626 176.158 174.600 -0.113 0.000 1.010 152 S CA 1.225 59.306 58.200 -0.199 0.000 0.972 152 S CB -0.788 62.331 63.200 -0.135 0.000 0.774 152 S HN 0.709 nan 8.310 nan 0.000 0.501 153 E N 0.963 121.137 120.200 -0.044 0.000 2.418 153 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 153 E C 0.256 176.878 176.600 0.037 0.000 1.026 153 E CA 0.741 57.139 56.400 -0.003 0.000 0.862 153 E CB -0.080 29.473 29.700 -0.245 0.000 0.799 153 E HN 0.593 nan 8.360 nan 0.000 0.518 154 D N 0.363 120.779 120.400 0.027 0.000 2.501 154 D HA 0.225 4.865 4.640 -0.000 0.000 0.226 154 D C -0.183 176.065 176.300 -0.087 0.000 1.198 154 D CA 0.165 54.200 54.000 0.058 0.000 0.830 154 D CB 0.652 41.559 40.800 0.177 0.000 1.014 154 D HN 0.044 nan 8.370 nan 0.000 0.496 155 L N 0.248 121.365 121.223 -0.176 0.000 2.393 155 L HA 0.439 4.779 4.340 -0.000 0.000 0.260 155 L C -2.553 174.100 176.870 -0.362 0.000 1.002 155 L CA -2.184 52.457 54.840 -0.331 0.000 0.818 155 L CB 2.825 44.565 42.059 -0.532 0.000 1.369 155 L HN -0.345 nan 8.230 nan 0.000 0.412 156 P HA 0.175 nan 4.420 nan 0.000 0.272 156 P C -2.545 174.394 177.300 -0.601 0.000 1.223 156 P CA -1.067 61.529 63.100 -0.839 0.000 0.784 156 P CB -0.033 31.478 31.700 -0.315 0.000 0.923 157 P HA 0.046 nan 4.420 nan 0.000 0.267 157 P C 1.030 178.229 177.300 -0.169 0.000 1.200 157 P CA 1.250 64.086 63.100 -0.441 0.000 0.772 157 P CB 0.108 31.513 31.700 -0.493 0.000 0.855 158 G N 1.674 110.417 108.800 -0.094 0.000 2.253 158 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.251 158 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.251 158 G C 0.927 175.833 174.900 0.010 0.000 0.998 158 G CA 0.290 45.384 45.100 -0.011 0.000 0.621 158 G HN 0.509 nan 8.290 nan 0.000 0.524 159 F N 1.291 121.118 119.950 -0.205 0.000 2.161 159 F HA 0.166 4.693 4.527 -0.000 0.000 0.300 159 F C 2.211 177.858 175.800 -0.256 0.000 1.089 159 F CA 2.191 59.936 58.000 -0.425 0.000 1.282 159 F CB -0.072 38.554 39.000 -0.622 0.000 1.010 159 F HN 0.199 nan 8.300 nan 0.000 0.485 160 L N 0.035 121.259 121.223 0.001 0.000 2.612 160 L HA 0.057 4.397 4.340 -0.000 0.000 0.230 160 L C -0.216 176.602 176.870 -0.088 0.000 1.140 160 L CA -0.349 54.465 54.840 -0.043 0.000 0.896 160 L CB -0.841 41.202 42.059 -0.026 0.000 1.065 160 L HN -0.124 nan 8.230 nan 0.000 0.447 161 D N 1.483 121.824 120.400 -0.097 0.000 2.586 161 D HA -0.059 4.581 4.640 -0.000 0.000 0.234 161 D C 1.196 177.452 176.300 -0.074 0.000 1.132 161 D CA 0.391 54.346 54.000 -0.075 0.000 0.860 161 D CB 0.988 41.748 40.800 -0.066 0.000 1.159 161 D HN 0.244 nan 8.370 nan 0.000 0.490 162 E N 1.046 121.215 120.200 -0.051 0.000 2.208 162 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 162 E C 0.804 177.389 176.600 -0.025 0.000 0.988 162 E CA 0.715 57.094 56.400 -0.036 0.000 0.828 162 E CB -0.126 29.557 29.700 -0.027 0.000 0.763 162 E HN 0.466 nan 8.360 nan 0.000 0.478 163 D N 1.285 121.667 120.400 -0.029 0.000 2.519 163 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 163 D C -0.003 176.279 176.300 -0.029 0.000 1.192 163 D CA 0.077 54.063 54.000 -0.023 0.000 0.835 163 D CB -0.436 40.349 40.800 -0.025 0.000 0.975 163 D HN 0.161 nan 8.370 nan 0.000 0.490 164 T N -3.614 110.922 114.554 -0.031 0.000 2.864 164 T HA 0.492 4.842 4.350 -0.000 0.000 0.299 164 T C -1.349 173.363 174.700 0.020 0.000 1.166 164 T CA -0.900 61.175 62.100 -0.042 0.000 1.007 164 T CB 2.591 71.403 68.868 -0.093 0.000 1.219 164 T HN 0.119 nan 8.240 nan 0.000 0.506 165 H N -0.419 118.598 119.070 -0.088 0.000 2.637 165 H HA 0.767 5.323 4.556 -0.000 0.000 0.363 165 H C -1.657 173.711 175.328 0.066 0.000 1.131 165 H CA -0.809 55.245 56.048 0.009 0.000 1.183 165 H CB 1.266 31.106 29.762 0.130 0.000 1.637 165 H HN 0.584 nan 8.280 nan 0.000 0.531 166 L N 4.545 125.557 121.223 -0.353 0.000 2.362 166 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 166 L C -1.163 175.554 176.870 -0.254 0.000 1.002 166 L CA -0.379 54.372 54.840 -0.149 0.000 0.818 166 L CB 1.861 43.773 42.059 -0.246 0.000 1.298 166 L HN 0.510 nan 8.230 nan 0.000 0.420 167 L N 1.567 122.661 121.223 -0.215 0.000 2.455 167 L HA 0.952 5.292 4.340 -0.000 0.000 0.264 167 L C -0.072 176.471 176.870 -0.545 0.000 0.968 167 L CA -0.362 54.050 54.840 -0.713 0.000 0.827 167 L CB 2.203 43.326 42.059 -1.559 0.000 1.317 167 L HN 0.733 nan 8.230 nan 0.000 0.407 168 G N 2.077 110.543 108.800 -0.557 0.000 2.663 168 G HA2 0.792 4.752 3.960 -0.000 0.000 0.299 168 G HA3 0.792 4.752 3.960 -0.000 0.000 0.299 168 G C -1.619 172.978 174.900 -0.504 0.000 1.372 168 G CA -0.533 44.468 45.100 -0.165 0.000 0.781 168 G HN 0.687 nan 8.290 nan 0.000 0.491 169 I N -2.658 117.866 120.570 -0.078 0.000 3.264 169 I HA 0.946 5.116 4.170 -0.000 0.000 0.315 169 I C -0.866 175.325 176.117 0.124 0.000 1.154 169 I CA -1.561 59.697 61.300 -0.070 0.000 0.962 169 I CB 2.670 40.635 38.000 -0.058 0.000 1.265 169 I HN 0.849 nan 8.210 nan 0.000 0.463 170 R N 1.731 122.225 120.500 -0.010 0.000 2.740 170 R HA 0.831 5.171 4.340 -0.000 0.000 0.273 170 R C -1.492 174.695 176.300 -0.189 0.000 0.998 170 R CA -0.953 54.940 56.100 -0.344 0.000 0.900 170 R CB 2.391 32.139 30.300 -0.920 0.000 1.223 170 R HN 0.992 nan 8.270 nan 0.000 0.466 171 R N 0.204 120.612 120.500 -0.152 0.000 2.716 171 R HA 0.398 4.738 4.340 -0.000 0.000 0.271 171 R C -1.507 174.803 176.300 0.017 0.000 1.028 171 R CA -0.936 55.157 56.100 -0.011 0.000 0.883 171 R CB 1.842 32.200 30.300 0.095 0.000 1.250 171 R HN 0.576 nan 8.270 nan 0.000 0.465 172 T N 1.321 115.887 114.554 0.020 0.000 2.856 172 T HA 0.435 4.785 4.350 -0.000 0.000 0.292 172 T C -0.430 174.256 174.700 -0.023 0.000 0.980 172 T CA -0.468 61.630 62.100 -0.003 0.000 1.091 172 T CB 1.377 70.247 68.868 0.003 0.000 0.936 172 T HN 0.307 nan 8.240 nan 0.000 0.503 173 V N 3.675 123.489 119.914 -0.166 0.000 2.540 173 V HA 0.260 4.380 4.120 -0.000 0.000 0.302 173 V C 0.015 176.008 176.094 -0.168 0.000 1.035 173 V CA -0.946 61.224 62.300 -0.217 0.000 0.873 173 V CB 1.988 33.529 31.823 -0.470 0.000 0.992 173 V HN 0.730 nan 8.190 nan 0.000 0.428 174 Q N 3.204 122.991 119.800 -0.022 0.000 3.141 174 Q HA 0.252 4.592 4.340 -0.000 0.000 0.304 174 Q C 0.324 176.376 176.000 0.086 0.000 1.305 174 Q CA 0.047 55.873 55.803 0.037 0.000 0.929 174 Q CB 0.246 29.018 28.738 0.057 0.000 1.701 174 Q HN 0.882 nan 8.270 nan 0.000 0.483 175 S N -0.966 114.810 115.700 0.128 0.000 2.596 175 S HA 0.353 4.823 4.470 -0.000 0.000 0.270 175 S C -0.461 174.344 174.600 0.342 0.000 1.155 175 S CA -1.033 57.294 58.200 0.213 0.000 0.827 175 S CB 1.784 65.114 63.200 0.217 0.000 1.130 175 S HN 0.355 nan 8.310 nan 0.000 0.467 176 N N 1.329 120.175 118.700 0.243 0.000 2.441 176 N HA -0.021 4.719 4.740 -0.000 0.000 0.251 176 N C 1.605 177.238 175.510 0.205 0.000 1.242 176 N CA 0.278 53.469 53.050 0.236 0.000 0.898 176 N CB 0.440 39.008 38.487 0.133 0.000 1.100 176 N HN 0.953 nan 8.380 nan 0.000 0.443 177 W N 4.976 126.331 121.300 0.092 0.000 2.342 177 W HA -0.148 4.512 4.660 -0.000 0.000 0.297 177 W C 1.229 177.647 176.519 -0.168 0.000 1.213 177 W CA 0.409 57.691 57.345 -0.105 0.000 1.251 177 W CB -0.806 28.677 29.460 0.038 0.000 1.136 177 W HN 0.577 nan 8.180 nan 0.000 0.526 178 R N 0.870 120.722 120.500 -1.080 0.000 2.152 178 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 178 R C 2.471 178.537 176.300 -0.390 0.000 1.117 178 R CA 1.749 57.306 56.100 -0.905 0.000 0.981 178 R CB -0.541 29.188 30.300 -0.951 0.000 0.870 178 R HN 0.270 nan 8.270 nan 0.000 0.451 179 L N -0.745 120.286 121.223 -0.320 0.000 2.291 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.214 179 L C 2.335 179.014 176.870 -0.318 0.000 1.120 179 L CA 0.859 55.524 54.840 -0.292 0.000 0.799 179 L CB -0.399 41.544 42.059 -0.193 0.000 0.925 179 L HN 0.341 nan 8.230 nan 0.000 0.446 180 G N -0.354 108.182 108.800 -0.439 0.000 2.395 180 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.214 180 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.214 180 G C 1.572 175.805 174.900 -1.113 0.000 1.177 180 G CA 0.536 45.288 45.100 -0.580 0.000 0.794 180 G HN 0.114 nan 8.290 nan 0.000 0.532 181 V N 1.091 120.317 119.914 -1.147 0.000 2.295 181 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 181 V C 2.607 178.338 176.094 -0.605 0.000 1.049 181 V CA 2.190 63.843 62.300 -1.078 0.000 1.024 181 V CB -0.565 30.943 31.823 -0.525 0.000 0.648 181 V HN 0.452 nan 8.190 nan 0.000 0.447 182 E N 0.089 120.060 120.200 -0.382 0.000 2.338 182 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 182 E C 2.048 178.495 176.600 -0.255 0.000 1.007 182 E CA 0.857 57.126 56.400 -0.217 0.000 0.849 182 E CB -0.246 29.380 29.700 -0.123 0.000 0.774 182 E HN 0.685 nan 8.360 nan 0.000 0.506 183 N N 0.517 119.008 118.700 -0.348 0.000 2.376 183 N HA -0.073 4.667 4.740 -0.000 0.000 0.177 183 N C 1.844 177.086 175.510 -0.447 0.000 1.024 183 N CA 0.974 53.776 53.050 -0.413 0.000 0.893 183 N CB 0.219 38.500 38.487 -0.344 0.000 0.980 183 N HN 0.099 nan 8.380 nan 0.000 0.439 184 G N -0.175 108.469 108.800 -0.260 0.000 2.411 184 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.213 184 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.213 184 G C 0.445 175.377 174.900 0.054 0.000 1.166 184 G CA -0.082 45.012 45.100 -0.010 0.000 0.802 184 G HN 0.301 nan 8.290 nan 0.000 0.533 185 F N 2.473 122.289 119.950 -0.222 0.000 2.752 185 F HA 0.415 4.942 4.527 -0.000 0.000 0.332 185 F C -0.634 175.089 175.800 -0.128 0.000 1.188 185 F CA -1.924 55.958 58.000 -0.196 0.000 1.296 185 F CB -0.009 38.794 39.000 -0.329 0.000 1.526 185 F HN -0.078 nan 8.300 nan 0.000 0.576 186 D N 1.048 121.372 120.400 -0.127 0.000 2.542 186 D HA 0.087 4.727 4.640 -0.000 0.000 0.252 186 D C 0.986 177.345 176.300 0.098 0.000 1.222 186 D CA 0.020 53.987 54.000 -0.054 0.000 0.895 186 D CB 1.747 42.545 40.800 -0.004 0.000 1.207 186 D HN 0.331 nan 8.370 nan 0.000 0.558 187 T N -0.312 114.211 114.554 -0.052 0.000 3.118 187 T HA -0.059 4.291 4.350 -0.000 0.000 0.260 187 T C 1.280 176.074 174.700 0.157 0.000 1.139 187 T CA 1.246 63.361 62.100 0.026 0.000 1.085 187 T CB -0.089 68.743 68.868 -0.060 0.000 0.934 187 T HN 0.370 nan 8.240 nan 0.000 0.518 188 T N -1.204 113.450 114.554 0.166 0.000 3.003 188 T HA 0.131 4.481 4.350 -0.000 0.000 0.261 188 T C 1.679 176.500 174.700 0.202 0.000 1.003 188 T CA 0.133 62.340 62.100 0.177 0.000 0.917 188 T CB -0.425 68.585 68.868 0.236 0.000 1.084 188 T HN 0.658 nan 8.240 nan 0.000 0.522 189 H N 2.797 121.956 119.070 0.148 0.000 2.495 189 H HA 0.057 4.613 4.556 -0.000 0.000 0.287 189 H C 1.952 177.379 175.328 0.166 0.000 1.033 189 H CA 1.142 57.266 56.048 0.127 0.000 1.307 189 H CB -0.632 29.165 29.762 0.057 0.000 1.401 189 H HN 0.635 nan 8.280 nan 0.000 0.555 190 I N -1.807 118.505 120.570 -0.431 0.000 2.908 190 I HA -0.185 3.985 4.170 -0.000 0.000 0.271 190 I C 2.190 178.417 176.117 0.184 0.000 1.275 190 I CA 0.849 62.101 61.300 -0.081 0.000 1.446 190 I CB -1.030 37.060 38.000 0.150 0.000 1.092 190 I HN 0.007 nan 8.210 nan 0.000 0.482 191 F N 3.564 123.518 119.950 0.007 0.000 2.161 191 F HA -0.223 4.304 4.527 0.000 0.000 0.300 191 F C 2.368 178.187 175.800 0.030 0.000 1.089 191 F CA 2.210 60.256 58.000 0.076 0.000 1.282 191 F CB -0.330 38.674 39.000 0.006 0.000 1.010 191 F HN 0.236 nan 8.300 nan 0.000 0.485 192 M N -1.112 118.382 119.600 -0.176 0.000 2.460 192 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 192 M C 1.057 177.140 176.300 -0.362 0.000 1.071 192 M CA 1.695 56.785 55.300 -0.349 0.000 1.096 192 M CB -0.884 31.520 32.600 -0.327 0.000 1.408 192 M HN 0.084 nan 8.290 nan 0.000 0.463 193 H N 1.549 120.547 119.070 -0.120 0.000 2.539 193 H HA 0.146 4.702 4.556 -0.000 0.000 0.269 193 H C 1.912 177.213 175.328 -0.044 0.000 0.980 193 H CA 0.931 56.846 56.048 -0.222 0.000 1.152 193 H CB -0.343 29.132 29.762 -0.478 0.000 1.407 193 H HN 0.649 nan 8.280 nan 0.000 0.564 194 R N 0.838 121.425 120.500 0.145 0.000 2.154 194 R HA -0.116 4.224 4.340 -0.000 0.000 0.248 194 R C 0.646 177.039 176.300 0.154 0.000 1.155 194 R CA 1.546 57.786 56.100 0.233 0.000 0.979 194 R CB -0.153 30.285 30.300 0.231 0.000 0.869 194 R HN 0.064 nan 8.270 nan 0.000 0.452 195 N N 0.829 119.568 118.700 0.065 0.000 2.230 195 N HA -0.001 4.739 4.740 -0.000 0.000 0.202 195 N C -0.349 175.211 175.510 0.084 0.000 1.119 195 N CA 0.185 53.277 53.050 0.069 0.000 0.851 195 N CB 0.885 39.393 38.487 0.034 0.000 0.990 195 N HN 0.204 nan 8.380 nan 0.000 0.497 196 S N 2.509 118.261 115.700 0.086 0.000 2.549 196 S HA 0.079 4.549 4.470 -0.000 0.000 0.286 196 S C -1.047 173.658 174.600 0.175 0.000 1.314 196 S CA -0.923 57.346 58.200 0.115 0.000 1.062 196 S CB 0.975 64.210 63.200 0.059 0.000 0.865 196 S HN 0.114 nan 8.310 nan 0.000 0.498 197 P HA -0.074 nan 4.420 nan 0.000 0.228 197 P C 1.318 178.766 177.300 0.246 0.000 1.151 197 P CA 0.730 63.937 63.100 0.179 0.000 0.770 197 P CB -0.130 31.665 31.700 0.159 0.000 0.786 198 W N 0.999 122.367 121.300 0.114 0.000 2.436 198 W HA -0.111 4.549 4.660 -0.000 0.000 0.284 198 W C 1.475 178.043 176.519 0.082 0.000 1.225 198 W CA 0.423 57.838 57.345 0.116 0.000 1.271 198 W CB -0.220 29.362 29.460 0.203 0.000 1.114 198 W HN -0.242 nan 8.180 nan 0.000 0.559 199 V N 1.669 121.649 119.914 0.109 0.000 2.233 199 V HA -0.377 3.743 4.120 -0.000 0.000 0.247 199 V C 2.609 178.646 176.094 -0.095 0.000 1.050 199 V CA 2.890 65.178 62.300 -0.020 0.000 1.010 199 V CB -1.251 30.637 31.823 0.108 0.000 0.637 199 V HN 0.314 nan 8.190 nan 0.000 0.444 200 S N 0.152 115.833 115.700 -0.032 0.000 2.425 200 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 200 S C 2.087 176.621 174.600 -0.111 0.000 1.024 200 S CA 0.906 59.078 58.200 -0.047 0.000 0.951 200 S CB -0.501 62.703 63.200 0.005 0.000 0.796 200 S HN 0.536 nan 8.310 nan 0.000 0.498 201 G N 2.028 110.758 108.800 -0.117 0.000 2.442 201 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 201 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 201 G C 1.227 175.917 174.900 -0.350 0.000 1.141 201 G CA 0.971 45.986 45.100 -0.141 0.000 0.763 201 G HN 0.597 nan 8.290 nan 0.000 0.554 202 N N -0.175 118.120 118.700 -0.675 0.000 2.328 202 N HA 0.076 4.816 4.740 -0.000 0.000 0.247 202 N C 0.247 175.504 175.510 -0.422 0.000 1.165 202 N CA -0.478 52.120 53.050 -0.753 0.000 0.873 202 N CB -0.237 37.300 38.487 -1.584 0.000 1.125 202 N HN 0.193 nan 8.380 nan 0.000 0.513 203 R N 0.154 120.496 120.500 -0.264 0.000 3.184 203 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 203 R C -0.594 175.643 176.300 -0.104 0.000 0.907 203 R CA 0.464 56.481 56.100 -0.138 0.000 0.618 203 R CB -2.118 28.125 30.300 -0.094 0.000 1.016 203 R HN 0.359 nan 8.270 nan 0.000 0.469 204 L N 0.396 121.551 121.223 -0.113 0.000 2.395 204 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 204 L C 1.041 177.993 176.870 0.136 0.000 1.133 204 L CA -0.384 54.460 54.840 0.006 0.000 0.812 204 L CB 1.247 43.308 42.059 0.004 0.000 1.125 204 L HN 0.265 nan 8.230 nan 0.000 0.452 205 A N 3.633 126.570 122.820 0.196 0.000 2.650 205 A HA 0.406 4.726 4.320 -0.000 0.000 0.320 205 A C -0.871 176.965 177.584 0.421 0.000 1.466 205 A CA -0.141 52.045 52.037 0.248 0.000 1.099 205 A CB -0.502 18.600 19.000 0.170 0.000 1.136 205 A HN 0.455 nan 8.150 nan 0.000 0.532 206 F N 5.573 125.653 119.950 0.216 0.000 2.402 206 F HA 0.542 5.069 4.527 0.000 0.000 0.355 206 F C -2.043 173.701 175.800 -0.092 0.000 1.123 206 F CA -2.223 55.861 58.000 0.138 0.000 1.021 206 F CB 2.027 41.143 39.000 0.193 0.000 1.160 206 F HN 0.395 nan 8.300 nan 0.000 0.451 207 P HA 0.109 nan 4.420 nan 0.000 0.279 207 P C -0.294 176.516 177.300 -0.817 0.000 1.276 207 P CA -0.093 62.245 63.100 -1.269 0.000 0.801 207 P CB 1.187 31.797 31.700 -1.817 0.000 1.127 208 Y N -1.030 119.018 120.300 -0.420 0.000 2.523 208 Y HA 0.374 4.924 4.550 -0.000 0.000 0.279 208 Y C 1.658 177.460 175.900 -0.163 0.000 1.139 208 Y CA 0.700 58.740 58.100 -0.100 0.000 1.296 208 Y CB -0.330 38.184 38.460 0.091 0.000 1.045 208 Y HN 0.576 nan 8.280 nan 0.000 0.538 209 G N -1.440 107.168 108.800 -0.320 0.000 2.338 209 G HA2 0.403 4.362 3.960 -0.000 0.000 0.295 209 G HA3 0.403 4.362 3.960 -0.000 0.000 0.295 209 G C -2.045 172.554 174.900 -0.501 0.000 1.461 209 G CA -1.065 43.886 45.100 -0.250 0.000 0.817 209 G HN -0.134 nan 8.290 nan 0.000 0.556 210 F N 0.198 120.096 119.950 -0.087 0.000 2.477 210 F HA 0.590 5.117 4.527 -0.000 0.000 0.335 210 F C 0.240 176.108 175.800 0.113 0.000 1.130 210 F CA -0.844 57.150 58.000 -0.010 0.000 0.948 210 F CB 2.624 41.578 39.000 -0.075 0.000 1.154 210 F HN 0.278 nan 8.300 nan 0.000 0.439 211 V N 5.387 125.437 119.914 0.227 0.000 2.370 211 V HA 0.393 4.513 4.120 -0.000 0.000 0.283 211 V C -2.066 173.986 176.094 -0.071 0.000 1.023 211 V CA -2.112 60.226 62.300 0.064 0.000 0.857 211 V CB 1.451 33.265 31.823 -0.015 0.000 0.985 211 V HN 0.470 nan 8.190 nan 0.000 0.443 212 P HA 0.098 nan 4.420 nan 0.000 0.268 212 P C 0.513 177.565 177.300 -0.412 0.000 1.205 212 P CA 0.025 62.606 63.100 -0.865 0.000 0.771 212 P CB 1.351 32.576 31.700 -0.792 0.000 0.858 213 A N 3.492 126.099 122.820 -0.355 0.000 1.933 213 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 213 A C 0.672 178.163 177.584 -0.155 0.000 1.175 213 A CA 1.898 53.829 52.037 -0.177 0.000 0.628 213 A CB -0.773 18.157 19.000 -0.117 0.000 0.814 213 A HN 0.748 nan 8.150 nan 0.000 0.444 214 D N -5.301 114.985 120.400 -0.191 0.000 2.768 214 D HA 0.386 5.026 4.640 -0.000 0.000 0.327 214 D C 0.103 176.313 176.300 -0.151 0.000 1.302 214 D CA -0.779 53.139 54.000 -0.138 0.000 0.897 214 D CB 0.193 40.938 40.800 -0.092 0.000 1.420 214 D HN -0.204 nan 8.370 nan 0.000 0.494 215 R N -0.252 120.187 120.500 -0.102 0.000 2.328 215 R HA 0.046 4.386 4.340 -0.000 0.000 0.207 215 R C 0.542 176.797 176.300 -0.074 0.000 1.056 215 R CA 1.449 57.498 56.100 -0.084 0.000 1.016 215 R CB -0.298 29.971 30.300 -0.053 0.000 0.872 215 R HN 0.553 nan 8.270 nan 0.000 0.471 216 D N -1.811 118.542 120.400 -0.079 0.000 2.501 216 D HA 0.074 4.714 4.640 -0.000 0.000 0.226 216 D C 0.610 176.876 176.300 -0.057 0.000 1.198 216 D CA 0.231 54.196 54.000 -0.059 0.000 0.830 216 D CB 0.451 41.223 40.800 -0.048 0.000 1.014 216 D HN 0.137 nan 8.370 nan 0.000 0.496 217 A N 0.809 123.565 122.820 -0.107 0.000 2.168 217 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 217 A C 1.501 179.139 177.584 0.091 0.000 1.152 217 A CA 0.337 52.310 52.037 -0.107 0.000 0.716 217 A CB -0.431 18.266 19.000 -0.505 0.000 0.794 217 A HN 0.525 nan 8.150 nan 0.000 0.465 218 M N -1.212 118.425 119.600 0.061 0.000 2.436 218 M HA 0.614 5.094 4.480 -0.000 0.000 0.331 218 M C -0.815 175.505 176.300 0.032 0.000 1.135 218 M CA -0.580 54.788 55.300 0.113 0.000 0.987 218 M CB 1.543 34.216 32.600 0.123 0.000 1.687 218 M HN 0.116 nan 8.290 nan 0.000 0.445 219 Q N 2.159 121.970 119.800 0.019 0.000 2.333 219 Q HA 0.618 4.958 4.340 -0.000 0.000 0.267 219 Q C -2.030 173.866 176.000 -0.174 0.000 1.012 219 Q CA -0.764 54.971 55.803 -0.114 0.000 0.824 219 Q CB 2.475 31.112 28.738 -0.168 0.000 1.290 219 Q HN 0.790 nan 8.270 nan 0.000 0.449 220 V N 4.944 124.719 119.914 -0.232 0.000 2.383 220 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 220 V C -1.074 174.839 176.094 -0.302 0.000 1.036 220 V CA -0.409 61.774 62.300 -0.194 0.000 0.889 220 V CB 0.578 32.327 31.823 -0.122 0.000 0.985 220 V HN 0.711 nan 8.190 nan 0.000 0.459 221 Y N 4.130 124.364 120.300 -0.110 0.000 2.504 221 Y HA 0.321 4.871 4.550 0.000 0.000 0.339 221 Y C 0.990 176.841 175.900 -0.081 0.000 0.974 221 Y CA -0.840 57.236 58.100 -0.041 0.000 1.232 221 Y CB 0.877 39.387 38.460 0.084 0.000 1.108 221 Y HN 0.778 nan 8.280 nan 0.000 0.509 222 D N 0.277 120.664 120.400 -0.021 0.000 2.469 222 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 222 D C -0.278 175.914 176.300 -0.180 0.000 1.135 222 D CA 0.018 53.947 54.000 -0.120 0.000 0.834 222 D CB 0.370 41.095 40.800 -0.125 0.000 1.009 222 D HN 0.465 nan 8.370 nan 0.000 0.507 223 E N 0.934 121.070 120.200 -0.107 0.000 2.156 223 E HA 0.397 4.747 4.350 -0.000 0.000 0.279 223 E C -0.522 175.995 176.600 -0.138 0.000 0.965 223 E CA -0.426 55.900 56.400 -0.124 0.000 0.789 223 E CB 1.206 30.875 29.700 -0.051 0.000 1.098 223 E HN 0.094 nan 8.360 nan 0.000 0.397 224 N N 0.954 119.513 118.700 -0.234 0.000 6.832 224 N HA -0.246 4.494 4.740 -0.000 0.000 0.417 224 N C -1.384 173.916 175.510 -0.349 0.000 0.938 224 N CA 0.951 53.888 53.050 -0.189 0.000 1.317 224 N CB -0.276 38.206 38.487 -0.009 0.000 0.820 224 N HN 0.391 nan 8.380 nan 0.000 0.305 225 W N 0.580 121.904 121.300 0.040 0.000 2.864 225 W HA 0.566 5.226 4.660 0.000 0.000 0.343 225 W C -1.869 174.656 176.519 0.010 0.000 1.109 225 W CA -1.011 56.360 57.345 0.042 0.000 1.192 225 W CB 0.591 30.050 29.460 -0.001 0.000 1.426 225 W HN 0.341 nan 8.180 nan 0.000 0.529 226 P HA 0.320 nan 4.420 nan 0.000 0.276 226 P C -1.190 176.410 177.300 0.500 0.000 1.252 226 P CA -0.328 63.032 63.100 0.433 0.000 0.802 226 P CB 1.326 33.116 31.700 0.151 0.000 1.035 227 K N 0.042 120.786 120.400 0.573 0.000 2.207 227 K HA 0.757 5.077 4.320 -0.000 0.000 0.255 227 K C 0.072 176.870 176.600 0.330 0.000 0.941 227 K CA -0.656 55.825 56.287 0.324 0.000 0.825 227 K CB 2.026 34.486 32.500 -0.066 0.000 1.119 227 K HN 0.815 nan 8.250 nan 0.000 0.430 228 G N 0.114 108.838 108.800 -0.126 0.000 2.428 228 G HA2 0.388 4.348 3.960 -0.000 0.000 0.304 228 G HA3 0.388 4.348 3.960 -0.000 0.000 0.304 228 G C -1.837 172.704 174.900 -0.597 0.000 1.303 228 G CA -0.614 44.096 45.100 -0.649 0.000 0.825 228 G HN 0.304 nan 8.290 nan 0.000 0.484 229 V N 0.850 120.354 119.914 -0.682 0.000 2.540 229 V HA 0.655 4.775 4.120 -0.000 0.000 0.302 229 V C -0.301 175.621 176.094 -0.287 0.000 1.035 229 V CA -0.747 61.364 62.300 -0.316 0.000 0.873 229 V CB 1.602 33.364 31.823 -0.101 0.000 0.992 229 V HN 0.712 nan 8.190 nan 0.000 0.428 230 L N 3.619 124.842 121.223 -0.000 0.000 2.333 230 L HA 0.648 4.988 4.340 -0.000 0.000 0.280 230 L C -1.271 175.701 176.870 0.169 0.000 1.004 230 L CA -0.399 54.515 54.840 0.123 0.000 0.820 230 L CB 1.873 44.111 42.059 0.297 0.000 1.247 230 L HN 0.625 nan 8.230 nan 0.000 0.416 231 D N 5.085 125.567 120.400 0.136 0.000 2.392 231 D HA 0.272 4.912 4.640 -0.000 0.000 0.228 231 D C -0.048 176.200 176.300 -0.087 0.000 1.074 231 D CA -0.182 53.827 54.000 0.015 0.000 0.838 231 D CB 1.277 41.908 40.800 -0.282 0.000 1.067 231 D HN 0.341 nan 8.370 nan 0.000 0.511 232 R N 3.072 123.606 120.500 0.058 0.000 3.701 232 R HA 0.184 4.524 4.340 -0.000 0.000 0.210 232 R C 1.316 177.607 176.300 -0.015 0.000 1.598 232 R CA -0.163 55.956 56.100 0.032 0.000 1.427 232 R CB 0.180 30.545 30.300 0.109 0.000 1.339 232 R HN 0.417 nan 8.270 nan 0.000 0.720 233 L N 0.389 121.401 121.223 -0.352 0.000 2.013 233 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 233 L C 2.420 179.253 176.870 -0.063 0.000 1.073 233 L CA 2.046 56.571 54.840 -0.525 0.000 0.753 233 L CB -0.638 40.808 42.059 -1.021 0.000 0.890 233 L HN 0.496 nan 8.230 nan 0.000 0.432 234 S N -1.507 114.173 115.700 -0.033 0.000 2.453 234 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 234 S C 1.770 176.436 174.600 0.111 0.000 1.005 234 S CA 1.169 59.418 58.200 0.082 0.000 0.949 234 S CB -0.093 63.143 63.200 0.060 0.000 0.774 234 S HN 0.535 nan 8.310 nan 0.000 0.510 235 E N 1.312 121.576 120.200 0.106 0.000 2.132 235 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 235 E C 0.625 177.302 176.600 0.128 0.000 0.951 235 E CA 0.399 56.862 56.400 0.106 0.000 0.843 235 E CB 0.175 29.927 29.700 0.086 0.000 0.807 235 E HN 0.455 nan 8.360 nan 0.000 0.467 236 N N -0.423 118.394 118.700 0.195 0.000 2.234 236 N HA 0.092 4.832 4.740 -0.000 0.000 0.227 236 N C -1.161 174.402 175.510 0.088 0.000 1.151 236 N CA 0.106 53.234 53.050 0.131 0.000 0.865 236 N CB 0.746 39.278 38.487 0.075 0.000 1.066 236 N HN 0.070 nan 8.380 nan 0.000 0.515 237 Y N 0.195 120.521 120.300 0.042 0.000 2.562 237 Y HA 0.527 5.077 4.550 0.000 0.000 0.343 237 Y C 0.169 176.137 175.900 0.113 0.000 1.025 237 Y CA -0.810 57.335 58.100 0.075 0.000 1.082 237 Y CB 1.476 40.002 38.460 0.111 0.000 1.264 237 Y HN -0.248 nan 8.280 nan 0.000 0.478 238 M N 5.224 124.961 119.600 0.228 0.000 2.072 238 M HA 0.342 4.822 4.480 -0.000 0.000 0.331 238 M C -2.674 173.663 176.300 0.062 0.000 1.004 238 M CA -1.882 53.498 55.300 0.134 0.000 0.952 238 M CB 1.607 34.241 32.600 0.058 0.000 1.511 238 M HN 0.255 nan 8.290 nan 0.000 0.422 239 P HA 0.134 nan 4.420 nan 0.000 0.271 239 P C -0.796 176.255 177.300 -0.414 0.000 1.216 239 P CA -0.278 62.540 63.100 -0.471 0.000 0.776 239 P CB 1.007 32.421 31.700 -0.477 0.000 0.881 240 V N 4.855 124.425 119.914 -0.574 0.000 2.318 240 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 240 V C 0.699 176.504 176.094 -0.481 0.000 1.030 240 V CA 0.114 62.228 62.300 -0.310 0.000 0.844 240 V CB -0.074 31.667 31.823 -0.136 0.000 1.015 240 V HN 0.445 nan 8.190 nan 0.000 0.460 241 F N 1.676 121.551 119.950 -0.124 0.000 2.721 241 F HA 0.341 4.868 4.527 -0.000 0.000 0.301 241 F C 1.135 176.919 175.800 -0.026 0.000 1.096 241 F CA -0.051 57.831 58.000 -0.198 0.000 1.308 241 F CB 0.689 39.599 39.000 -0.150 0.000 1.086 241 F HN 0.416 nan 8.300 nan 0.000 0.587 242 E N 0.404 120.761 120.200 0.262 0.000 2.246 242 E HA 0.585 4.935 4.350 -0.000 0.000 0.266 242 E C -0.880 175.885 176.600 0.276 0.000 0.880 242 E CA -0.739 55.842 56.400 0.301 0.000 0.762 242 E CB 2.067 31.875 29.700 0.180 0.000 1.180 242 E HN -0.021 nan 8.360 nan 0.000 0.416 243 A N 2.782 125.758 122.820 0.260 0.000 2.269 243 A HA 0.448 4.768 4.320 -0.000 0.000 0.302 243 A C -0.189 177.417 177.584 0.036 0.000 1.266 243 A CA -0.226 51.844 52.037 0.055 0.000 0.894 243 A CB 0.347 19.272 19.000 -0.126 0.000 1.147 243 A HN 0.466 nan 8.150 nan 0.000 0.537 244 T N 3.213 117.774 114.554 0.012 0.000 2.797 244 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 244 T C -0.607 174.083 174.700 -0.017 0.000 0.991 244 T CA -0.237 61.869 62.100 0.009 0.000 0.979 244 T CB 0.990 69.870 68.868 0.020 0.000 0.943 244 T HN 0.540 nan 8.240 nan 0.000 0.444 245 L N 3.009 124.224 121.223 -0.013 0.000 2.404 245 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 245 L C -0.387 176.476 176.870 -0.013 0.000 0.980 245 L CA -0.357 54.469 54.840 -0.022 0.000 0.836 245 L CB 1.129 43.172 42.059 -0.026 0.000 1.238 245 L HN 0.758 nan 8.230 nan 0.000 0.408 246 D N 3.974 124.365 120.400 -0.015 0.000 2.716 246 D HA -0.171 4.469 4.640 -0.000 0.000 0.239 246 D C 0.982 177.280 176.300 -0.003 0.000 1.125 246 D CA 1.325 55.320 54.000 -0.010 0.000 0.681 246 D CB -0.294 40.501 40.800 -0.009 0.000 1.070 246 D HN 1.170 nan 8.370 nan 0.000 0.432 247 G N 0.672 109.471 108.800 -0.001 0.000 2.180 247 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 247 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 247 G C 0.087 174.992 174.900 0.009 0.000 0.989 247 G CA 1.097 46.200 45.100 0.004 0.000 0.692 247 G HN 0.656 nan 8.290 nan 0.000 0.526 248 E N 0.046 120.251 120.200 0.009 0.000 2.222 248 E HA 0.543 4.893 4.350 -0.000 0.000 0.267 248 E C -0.352 176.261 176.600 0.021 0.000 0.884 248 E CA -0.591 55.818 56.400 0.014 0.000 0.764 248 E CB 1.048 30.754 29.700 0.011 0.000 1.169 248 E HN 0.033 nan 8.360 nan 0.000 0.413 249 T N 3.410 117.983 114.554 0.031 0.000 2.738 249 T HA 0.110 4.460 4.350 -0.000 0.000 0.293 249 T C 0.973 175.700 174.700 0.046 0.000 0.913 249 T CA -0.242 61.886 62.100 0.047 0.000 1.103 249 T CB 0.565 69.469 68.868 0.060 0.000 0.880 249 T HN 0.439 nan 8.240 nan 0.000 0.526 250 V N 1.809 121.747 119.914 0.041 0.000 3.644 250 V HA 0.526 4.646 4.120 -0.000 0.000 0.267 250 V C 0.022 176.147 176.094 0.051 0.000 1.277 250 V CA 0.034 62.355 62.300 0.035 0.000 1.096 250 V CB -0.181 31.651 31.823 0.016 0.000 0.828 250 V HN 0.504 nan 8.190 nan 0.000 0.446 251 L N 1.222 122.493 121.223 0.080 0.000 2.545 251 L HA 0.790 5.130 4.340 -0.000 0.000 0.258 251 L C -0.765 176.280 176.870 0.291 0.000 0.942 251 L CA 0.209 55.127 54.840 0.130 0.000 0.855 251 L CB 2.293 44.345 42.059 -0.013 0.000 1.374 251 L HN 0.410 nan 8.230 nan 0.000 0.411 252 S N 1.991 117.908 115.700 0.361 0.000 2.572 252 S HA 0.951 5.421 4.470 -0.000 0.000 0.274 252 S C -0.697 174.077 174.600 0.291 0.000 1.150 252 S CA -0.267 58.146 58.200 0.356 0.000 0.944 252 S CB 1.592 64.909 63.200 0.195 0.000 1.071 252 S HN 1.009 nan 8.310 nan 0.000 0.479 253 A N 1.689 124.580 122.820 0.118 0.000 2.322 253 A HA 0.664 4.984 4.320 -0.000 0.000 0.269 253 A C 0.263 177.904 177.584 0.095 0.000 1.094 253 A CA -0.414 51.645 52.037 0.035 0.000 0.807 253 A CB 0.105 18.980 19.000 -0.208 0.000 1.047 253 A HN 0.926 nan 8.150 nan 0.000 0.487 254 E N 0.414 120.667 120.200 0.089 0.000 2.366 254 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 254 E C -1.101 175.493 176.600 -0.009 0.000 1.015 254 E CA 0.426 56.852 56.400 0.042 0.000 0.906 254 E CB 0.276 30.006 29.700 0.050 0.000 0.979 254 E HN 0.472 nan 8.360 nan 0.000 0.443 255 L N 4.886 126.050 121.223 -0.099 0.000 2.471 255 L HA 0.433 4.773 4.340 -0.000 0.000 0.263 255 L C -1.212 175.567 176.870 -0.151 0.000 0.985 255 L CA -0.191 54.512 54.840 -0.228 0.000 0.868 255 L CB 1.594 43.353 42.059 -0.500 0.000 1.203 255 L HN 0.588 nan 8.230 nan 0.000 0.429 256 T N 1.663 116.156 114.554 -0.102 0.000 2.906 256 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 256 T C 1.026 175.691 174.700 -0.059 0.000 1.061 256 T CA -0.014 62.044 62.100 -0.070 0.000 1.000 256 T CB 1.976 70.819 68.868 -0.042 0.000 1.103 256 T HN 0.622 nan 8.240 nan 0.000 0.486 257 G N 0.717 109.488 108.800 -0.048 0.000 2.450 257 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 257 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 257 G C 1.074 175.961 174.900 -0.021 0.000 1.130 257 G CA 0.598 45.677 45.100 -0.035 0.000 0.760 257 G HN 0.629 nan 8.290 nan 0.000 0.557 258 E N 0.887 121.075 120.200 -0.020 0.000 2.481 258 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 258 E C 0.772 177.364 176.600 -0.013 0.000 1.047 258 E CA 0.032 56.423 56.400 -0.014 0.000 0.867 258 E CB 0.129 29.820 29.700 -0.015 0.000 0.858 258 E HN 0.613 nan 8.360 nan 0.000 0.513 259 E N 1.352 121.544 120.200 -0.014 0.000 2.390 259 E HA 0.097 4.447 4.350 -0.000 0.000 0.261 259 E C -0.050 176.554 176.600 0.007 0.000 1.076 259 E CA 0.091 56.487 56.400 -0.007 0.000 0.905 259 E CB 0.773 30.475 29.700 0.003 0.000 0.984 259 E HN -0.077 nan 8.360 nan 0.000 0.427 260 K N 1.994 122.396 120.400 0.003 0.000 2.270 260 K HA 0.178 4.498 4.320 -0.000 0.000 0.276 260 K C -0.286 176.352 176.600 0.064 0.000 1.023 260 K CA -0.388 55.908 56.287 0.016 0.000 0.955 260 K CB 0.625 33.115 32.500 -0.016 0.000 0.975 260 K HN 0.097 nan 8.250 nan 0.000 0.471 261 K N 2.533 122.979 120.400 0.077 0.000 2.213 261 K HA 0.346 4.666 4.320 -0.000 0.000 0.270 261 K C -0.160 176.522 176.600 0.136 0.000 1.002 261 K CA -0.543 55.819 56.287 0.125 0.000 0.868 261 K CB 1.499 34.063 32.500 0.107 0.000 1.093 261 K HN 0.516 nan 8.250 nan 0.000 0.454 262 V N -2.320 117.722 119.914 0.213 0.000 3.158 262 V HA 0.819 4.939 4.120 -0.000 0.000 0.311 262 V C 0.047 176.294 176.094 0.255 0.000 1.181 262 V CA -0.866 61.575 62.300 0.235 0.000 1.054 262 V CB 1.305 33.314 31.823 0.310 0.000 1.085 262 V HN 0.844 nan 8.190 nan 0.000 0.446 263 A N -0.365 122.587 122.820 0.220 0.000 2.578 263 A HA 0.019 4.339 4.320 -0.000 0.000 0.298 263 A C 1.480 179.014 177.584 -0.084 0.000 1.472 263 A CA 1.449 53.518 52.037 0.053 0.000 0.734 263 A CB -1.774 17.249 19.000 0.039 0.000 1.091 263 A HN 2.571 nan 8.150 nan 0.000 0.426 264 A N -0.836 121.967 122.820 -0.030 0.000 1.968 264 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 264 A C 1.046 178.557 177.584 -0.122 0.000 1.169 264 A CA 1.877 53.886 52.037 -0.048 0.000 0.638 264 A CB 0.064 19.067 19.000 0.005 0.000 0.812 264 A HN 0.928 nan 8.150 nan 0.000 0.446 265 Q N -1.895 117.837 119.800 -0.113 0.000 2.379 265 Q HA 0.600 4.940 4.340 -0.000 0.000 0.278 265 Q C -1.861 174.076 176.000 -0.106 0.000 1.068 265 Q CA -0.476 55.260 55.803 -0.113 0.000 0.816 265 Q CB 2.796 31.525 28.738 -0.015 0.000 1.387 265 Q HN 0.135 nan 8.270 nan 0.000 0.413 266 V N 1.264 121.121 119.914 -0.095 0.000 2.808 266 V HA 0.826 4.946 4.120 -0.000 0.000 0.308 266 V C -1.567 174.616 176.094 0.148 0.000 1.099 266 V CA -0.125 62.170 62.300 -0.008 0.000 0.920 266 V CB 2.141 33.914 31.823 -0.082 0.000 1.014 266 V HN 0.926 nan 8.190 nan 0.000 0.425 267 S N 4.615 120.401 115.700 0.144 0.000 2.579 267 S HA 0.848 5.318 4.470 -0.000 0.000 0.272 267 S C -1.338 173.074 174.600 -0.314 0.000 1.141 267 S CA -0.679 57.501 58.200 -0.034 0.000 0.843 267 S CB 1.741 64.999 63.200 0.096 0.000 1.122 267 S HN 1.440 nan 8.310 nan 0.000 0.468 268 V N 1.556 120.908 119.914 -0.937 0.000 2.709 268 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 268 V C -2.198 173.373 176.094 -0.871 0.000 1.062 268 V CA -0.508 61.274 62.300 -0.865 0.000 0.901 268 V CB 1.473 32.438 31.823 -1.431 0.000 1.003 268 V HN 0.968 nan 8.190 nan 0.000 0.425 269 W N 4.478 125.646 121.300 -0.220 0.000 2.950 269 W HA 0.689 5.349 4.660 0.000 0.000 0.340 269 W C -0.411 176.180 176.519 0.120 0.000 1.139 269 W CA -0.807 56.535 57.345 -0.006 0.000 1.188 269 W CB 1.473 30.924 29.460 -0.014 0.000 1.426 269 W HN 0.443 nan 8.180 nan 0.000 0.531 270 L N 4.513 126.015 121.223 0.466 0.000 2.483 270 L HA 0.065 4.405 4.340 -0.000 0.000 0.276 270 L C -0.838 176.134 176.870 0.170 0.000 1.213 270 L CA -1.049 54.008 54.840 0.362 0.000 0.843 270 L CB 0.707 42.961 42.059 0.325 0.000 1.107 270 L HN 0.238 nan 8.230 nan 0.000 0.487 271 P HA 0.058 nan 4.420 nan 0.000 0.245 271 P C 0.388 177.983 177.300 0.491 0.000 1.212 271 P CA 0.558 63.635 63.100 -0.039 0.000 0.774 271 P CB 0.539 32.001 31.700 -0.398 0.000 0.999 272 G N -0.925 108.119 108.800 0.407 0.000 2.618 272 G HA2 0.091 4.051 3.960 -0.000 0.000 0.234 272 G HA3 0.091 4.051 3.960 -0.000 0.000 0.234 272 G C -0.990 174.028 174.900 0.196 0.000 2.826 272 G CA -0.648 44.664 45.100 0.354 0.000 0.836 272 G HN 0.059 nan 8.290 nan 0.000 0.498 273 V N 1.006 120.935 119.914 0.025 0.000 2.495 273 V HA 0.744 4.864 4.120 -0.000 0.000 0.298 273 V C 0.232 176.309 176.094 -0.029 0.000 1.031 273 V CA -1.043 61.171 62.300 -0.144 0.000 0.871 273 V CB 1.825 33.412 31.823 -0.393 0.000 0.988 273 V HN 0.515 nan 8.190 nan 0.000 0.432 274 L N 4.217 125.448 121.223 0.013 0.000 2.357 274 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 274 L C -0.094 176.846 176.870 0.117 0.000 1.080 274 L CA 0.171 55.063 54.840 0.086 0.000 0.803 274 L CB 1.182 43.360 42.059 0.198 0.000 1.174 274 L HN 0.731 nan 8.230 nan 0.000 0.443 275 K N 3.796 124.262 120.400 0.110 0.000 2.613 275 K HA 0.514 4.834 4.320 -0.000 0.000 0.248 275 K C -2.018 174.555 176.600 -0.044 0.000 0.959 275 K CA -0.594 55.685 56.287 -0.014 0.000 0.855 275 K CB 1.405 33.981 32.500 0.128 0.000 1.143 275 K HN 0.444 nan 8.250 nan 0.000 0.437 276 V N 3.289 123.131 119.914 -0.120 0.000 2.370 276 V HA 0.304 4.424 4.120 -0.000 0.000 0.283 276 V C -0.596 175.457 176.094 -0.069 0.000 1.023 276 V CA -0.674 61.578 62.300 -0.079 0.000 0.857 276 V CB 1.323 33.075 31.823 -0.119 0.000 0.985 276 V HN 0.713 nan 8.190 nan 0.000 0.443 277 D N 6.786 127.162 120.400 -0.041 0.000 2.542 277 D HA 0.478 5.118 4.640 -0.000 0.000 0.252 277 D C -2.868 173.435 176.300 0.005 0.000 1.222 277 D CA -1.567 52.414 54.000 -0.032 0.000 0.895 277 D CB 3.251 44.028 40.800 -0.039 0.000 1.207 277 D HN 0.304 nan 8.370 nan 0.000 0.558 278 P HA 0.575 nan 4.420 nan 0.000 0.292 278 P C -1.165 176.221 177.300 0.144 0.000 1.300 278 P CA -0.675 62.442 63.100 0.028 0.000 0.900 278 P CB 1.768 33.465 31.700 -0.005 0.000 1.139 279 F N 1.911 121.794 119.950 -0.111 0.000 2.725 279 F HA 0.292 4.819 4.527 0.000 0.000 0.311 279 F C -2.344 173.356 175.800 -0.167 0.000 1.121 279 F CA -1.623 56.313 58.000 -0.106 0.000 0.978 279 F CB 2.287 41.228 39.000 -0.099 0.000 1.274 279 F HN 0.129 nan 8.300 nan 0.000 0.440 280 P HA 0.140 nan 4.420 nan 0.000 0.256 280 P C -1.018 175.973 177.300 -0.515 0.000 1.384 280 P CA 0.718 62.952 63.100 -1.443 0.000 0.879 280 P CB 0.284 31.321 31.700 -1.104 0.000 1.403 281 D N -0.980 119.206 120.400 -0.357 0.000 2.655 281 D HA 0.285 4.925 4.640 -0.000 0.000 0.229 281 D C -2.190 174.032 176.300 -0.130 0.000 1.229 281 D CA -2.091 51.811 54.000 -0.163 0.000 0.807 281 D CB 1.671 42.358 40.800 -0.189 0.000 1.514 281 D HN -0.387 nan 8.370 nan 0.000 0.444 282 P HA -0.091 nan 4.420 nan 0.000 0.218 282 P C 0.772 178.040 177.300 -0.054 0.000 1.146 282 P CA 1.484 64.569 63.100 -0.026 0.000 0.813 282 P CB 0.036 31.738 31.700 0.004 0.000 0.778 283 T N -4.475 110.034 114.554 -0.074 0.000 3.219 283 T HA 0.258 4.608 4.350 -0.000 0.000 0.249 283 T C 0.383 174.965 174.700 -0.196 0.000 1.099 283 T CA 0.110 62.153 62.100 -0.096 0.000 0.988 283 T CB -0.664 68.184 68.868 -0.034 0.000 0.999 283 T HN -0.075 nan 8.240 nan 0.000 0.550 284 L N 0.011 121.096 121.223 -0.230 0.000 2.359 284 L HA 0.684 5.024 4.340 -0.000 0.000 0.256 284 L C -0.920 175.840 176.870 -0.184 0.000 1.026 284 L CA -1.490 53.185 54.840 -0.275 0.000 0.828 284 L CB 2.508 44.306 42.059 -0.435 0.000 1.406 284 L HN 0.047 nan 8.230 nan 0.000 0.413 285 I N 1.123 121.588 120.570 -0.175 0.000 2.545 285 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 285 I C -0.813 175.172 176.117 -0.221 0.000 1.040 285 I CA -0.430 60.749 61.300 -0.201 0.000 1.068 285 I CB 2.268 40.119 38.000 -0.248 0.000 1.251 285 I HN 0.569 nan 8.210 nan 0.000 0.424 286 Q N 5.105 124.782 119.800 -0.206 0.000 2.322 286 Q HA 0.466 4.806 4.340 -0.000 0.000 0.265 286 Q C -1.942 173.932 176.000 -0.210 0.000 0.985 286 Q CA -0.589 55.166 55.803 -0.081 0.000 0.849 286 Q CB 1.617 30.437 28.738 0.135 0.000 1.274 286 Q HN 0.477 nan 8.270 nan 0.000 0.449 287 Y N 1.464 121.868 120.300 0.173 0.000 2.409 287 Y HA 0.425 4.975 4.550 -0.000 0.000 0.339 287 Y C -0.268 175.712 175.900 0.134 0.000 1.033 287 Y CA -0.669 57.524 58.100 0.155 0.000 1.094 287 Y CB 1.899 40.556 38.460 0.328 0.000 1.210 287 Y HN 0.507 nan 8.280 nan 0.000 0.456 288 E N 2.790 123.055 120.200 0.109 0.000 2.272 288 E HA 0.466 4.816 4.350 -0.000 0.000 0.269 288 E C -1.761 174.638 176.600 -0.336 0.000 0.877 288 E CA -0.763 55.642 56.400 0.009 0.000 0.755 288 E CB 2.239 31.987 29.700 0.079 0.000 1.192 288 E HN 0.348 nan 8.360 nan 0.000 0.422 289 F N 1.059 120.881 119.950 -0.214 0.000 2.532 289 F HA 0.405 4.932 4.527 0.000 0.000 0.321 289 F C -0.560 175.125 175.800 -0.191 0.000 1.089 289 F CA -0.807 57.113 58.000 -0.133 0.000 0.926 289 F CB 1.127 40.073 39.000 -0.091 0.000 1.168 289 F HN 0.375 nan 8.300 nan 0.000 0.459 290 Y N 1.629 122.252 120.300 0.537 0.000 2.662 290 Y HA 0.463 5.013 4.550 0.000 0.000 0.358 290 Y C -0.598 175.565 175.900 0.437 0.000 1.041 290 Y CA -1.126 57.266 58.100 0.486 0.000 1.184 290 Y CB 0.559 39.142 38.460 0.205 0.000 1.114 290 Y HN 0.184 nan 8.280 nan 0.000 0.650 291 V N 3.758 123.987 119.914 0.525 0.000 2.470 291 V HA 0.196 4.316 4.120 -0.000 0.000 0.276 291 V C -2.124 174.100 176.094 0.216 0.000 1.040 291 V CA -2.080 60.383 62.300 0.272 0.000 1.008 291 V CB 0.660 32.618 31.823 0.224 0.000 0.990 291 V HN 0.352 nan 8.190 nan 0.000 0.477 292 P HA 0.195 nan 4.420 nan 0.000 0.265 292 P C 0.446 177.762 177.300 0.026 0.000 1.193 292 P CA 0.372 63.485 63.100 0.021 0.000 0.765 292 P CB 0.853 32.375 31.700 -0.296 0.000 0.823 293 I N 0.296 120.925 120.570 0.099 0.000 3.393 293 I HA 0.031 4.201 4.170 -0.000 0.000 0.250 293 I C 1.161 177.302 176.117 0.041 0.000 1.122 293 I CA 0.714 62.048 61.300 0.057 0.000 1.484 293 I CB 0.073 38.120 38.000 0.077 0.000 1.468 293 I HN 0.401 nan 8.210 nan 0.000 0.461 294 S N -0.528 115.219 115.700 0.078 0.000 2.851 294 S HA 0.353 4.823 4.470 -0.000 0.000 0.317 294 S C 0.287 174.953 174.600 0.111 0.000 1.144 294 S CA -0.569 57.672 58.200 0.069 0.000 0.862 294 S CB 1.522 64.759 63.200 0.061 0.000 1.259 294 S HN 0.051 nan 8.310 nan 0.000 0.564 295 E N 0.866 121.126 120.200 0.100 0.000 2.268 295 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 295 E C 1.454 178.149 176.600 0.158 0.000 0.995 295 E CA 1.562 58.039 56.400 0.128 0.000 0.836 295 E CB -0.215 29.541 29.700 0.093 0.000 0.763 295 E HN 0.818 nan 8.360 nan 0.000 0.491 296 T N -3.223 111.415 114.554 0.140 0.000 3.084 296 T HA 0.265 4.615 4.350 -0.000 0.000 0.270 296 T C 0.318 175.113 174.700 0.158 0.000 1.008 296 T CA -0.472 61.714 62.100 0.144 0.000 0.900 296 T CB 0.254 69.186 68.868 0.106 0.000 1.084 296 T HN -0.118 nan 8.240 nan 0.000 0.538 297 Q N 1.162 121.068 119.800 0.177 0.000 2.456 297 Q HA 0.516 4.856 4.340 -0.000 0.000 0.284 297 Q C -1.142 175.010 176.000 0.254 0.000 1.061 297 Q CA -1.130 54.766 55.803 0.154 0.000 0.799 297 Q CB 2.140 30.928 28.738 0.083 0.000 1.445 297 Q HN 0.640 nan 8.270 nan 0.000 0.411 298 H N -0.939 118.249 119.070 0.198 0.000 3.016 298 H HA 0.520 5.076 4.556 0.000 0.000 0.362 298 H C -1.431 174.043 175.328 0.244 0.000 1.233 298 H CA -0.951 55.247 56.048 0.250 0.000 1.124 298 H CB 1.978 31.964 29.762 0.373 0.000 1.850 298 H HN 0.581 nan 8.280 nan 0.000 0.549 299 E N 1.553 121.971 120.200 0.364 0.000 2.115 299 E HA 0.164 4.514 4.350 -0.000 0.000 0.282 299 E C -1.660 175.235 176.600 0.492 0.000 0.987 299 E CA -0.672 55.885 56.400 0.261 0.000 0.797 299 E CB 0.366 30.198 29.700 0.220 0.000 1.086 299 E HN 0.430 nan 8.360 nan 0.000 0.397 300 Y N 6.277 126.697 120.300 0.202 0.000 2.454 300 Y HA 0.369 4.919 4.550 -0.000 0.000 0.345 300 Y C -1.533 174.439 175.900 0.121 0.000 0.970 300 Y CA -1.320 56.939 58.100 0.265 0.000 1.204 300 Y CB -0.072 38.544 38.460 0.260 0.000 1.122 300 Y HN 0.402 nan 8.280 nan 0.000 0.514 301 F N 4.402 124.339 119.950 -0.022 0.000 2.408 301 F HA 0.477 5.004 4.527 -0.000 0.000 0.344 301 F C -0.092 175.610 175.800 -0.163 0.000 1.112 301 F CA -0.419 57.542 58.000 -0.065 0.000 1.096 301 F CB 1.475 40.492 39.000 0.029 0.000 1.129 301 F HN 0.360 nan 8.300 nan 0.000 0.486 302 Q N 2.710 122.529 119.800 0.031 0.000 2.327 302 Q HA 0.625 4.965 4.340 -0.000 0.000 0.270 302 Q C -1.469 174.697 176.000 0.276 0.000 1.022 302 Q CA -0.708 55.120 55.803 0.040 0.000 0.773 302 Q CB 2.726 31.361 28.738 -0.171 0.000 1.251 302 Q HN 0.402 nan 8.270 nan 0.000 0.457 303 V N 4.186 124.333 119.914 0.388 0.000 2.483 303 V HA 0.439 4.559 4.120 -0.000 0.000 0.297 303 V C -0.499 175.808 176.094 0.355 0.000 1.027 303 V CA -0.701 61.847 62.300 0.414 0.000 0.855 303 V CB 1.515 33.687 31.823 0.581 0.000 0.995 303 V HN 0.666 nan 8.190 nan 0.000 0.424 304 L N 4.460 125.840 121.223 0.260 0.000 2.289 304 L HA 0.591 4.931 4.340 -0.000 0.000 0.285 304 L C -0.021 176.975 176.870 0.210 0.000 1.049 304 L CA -0.229 54.746 54.840 0.224 0.000 0.804 304 L CB 1.563 43.780 42.059 0.263 0.000 1.195 304 L HN 0.687 nan 8.230 nan 0.000 0.428 305 Q N 3.556 123.400 119.800 0.073 0.000 2.307 305 Q HA 0.479 4.819 4.340 -0.000 0.000 0.262 305 Q C -0.943 174.886 176.000 -0.285 0.000 0.961 305 Q CA -0.890 54.883 55.803 -0.050 0.000 0.882 305 Q CB 1.849 30.637 28.738 0.083 0.000 1.264 305 Q HN 0.464 nan 8.270 nan 0.000 0.446 306 R N 2.948 123.144 120.500 -0.506 0.000 2.534 306 R HA 0.333 4.673 4.340 -0.000 0.000 0.301 306 R C -1.519 174.581 176.300 -0.332 0.000 0.961 306 R CA -0.603 55.114 56.100 -0.639 0.000 0.871 306 R CB 1.274 30.702 30.300 -1.453 0.000 1.170 306 R HN 0.561 nan 8.270 nan 0.000 0.446 307 K N 2.841 123.110 120.400 -0.218 0.000 2.350 307 K HA 0.276 4.596 4.320 -0.000 0.000 0.279 307 K C -1.033 175.507 176.600 -0.099 0.000 1.027 307 K CA -0.284 55.929 56.287 -0.123 0.000 0.969 307 K CB 0.736 33.184 32.500 -0.088 0.000 0.954 307 K HN 0.397 nan 8.250 nan 0.000 0.474 308 V N 4.809 124.689 119.914 -0.057 0.000 2.448 308 V HA 0.156 4.276 4.120 -0.000 0.000 0.295 308 V C -0.208 175.874 176.094 -0.020 0.000 1.025 308 V CA -0.385 61.897 62.300 -0.030 0.000 0.859 308 V CB 1.498 33.318 31.823 -0.005 0.000 0.988 308 V HN 0.925 nan 8.190 nan 0.000 0.431 309 E N 2.511 122.702 120.200 -0.015 0.000 2.514 309 E HA 0.348 4.698 4.350 -0.000 0.000 0.215 309 E C 0.669 177.265 176.600 -0.006 0.000 0.946 309 E CA 0.376 56.769 56.400 -0.010 0.000 1.038 309 E CB 1.380 31.075 29.700 -0.010 0.000 1.069 309 E HN 0.782 nan 8.360 nan 0.000 0.503 310 G N 0.370 109.168 108.800 -0.004 0.000 2.574 310 G HA2 0.393 4.353 3.960 -0.000 0.000 0.299 310 G HA3 0.393 4.353 3.960 -0.000 0.000 0.299 310 G C -2.360 172.537 174.900 -0.005 0.000 1.298 310 G CA -1.555 43.544 45.100 -0.002 0.000 0.952 310 G HN -0.250 nan 8.290 nan 0.000 0.477 311 P HA 0.004 nan 4.420 nan 0.000 0.223 311 P C 1.179 178.472 177.300 -0.012 0.000 1.151 311 P CA 0.771 63.863 63.100 -0.012 0.000 0.787 311 P CB 0.633 32.328 31.700 -0.009 0.000 0.788 312 E N 0.410 120.609 120.200 -0.002 0.000 2.140 312 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 312 E C 1.158 177.770 176.600 0.020 0.000 0.973 312 E CA 0.964 57.368 56.400 0.006 0.000 0.829 312 E CB -0.724 28.983 29.700 0.010 0.000 0.781 312 E HN 0.244 nan 8.360 nan 0.000 0.466 313 D N -0.821 119.594 120.400 0.026 0.000 2.392 313 D HA -0.107 4.533 4.640 -0.000 0.000 0.228 313 D C 1.445 177.794 176.300 0.081 0.000 1.003 313 D CA 0.397 54.430 54.000 0.055 0.000 0.917 313 D CB 0.005 40.831 40.800 0.042 0.000 0.890 313 D HN 0.107 nan 8.370 nan 0.000 0.532 314 V N 0.297 120.225 119.914 0.023 0.000 2.446 314 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 314 V C 2.500 178.602 176.094 0.012 0.000 1.039 314 V CA 1.308 63.591 62.300 -0.028 0.000 1.045 314 V CB -0.488 31.210 31.823 -0.209 0.000 0.681 314 V HN 0.266 nan 8.190 nan 0.000 0.459 315 K N 0.302 120.704 120.400 0.003 0.000 2.097 315 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 315 K C 2.044 178.683 176.600 0.066 0.000 1.050 315 K CA 1.987 58.282 56.287 0.015 0.000 0.938 315 K CB -0.337 32.165 32.500 0.004 0.000 0.718 315 K HN 0.465 nan 8.250 nan 0.000 0.442 316 T N 1.304 115.917 114.554 0.098 0.000 2.746 316 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 316 T C 1.412 176.258 174.700 0.242 0.000 1.039 316 T CA 1.305 63.485 62.100 0.134 0.000 1.142 316 T CB -0.364 68.580 68.868 0.126 0.000 0.866 316 T HN 0.272 nan 8.240 nan 0.000 0.444 317 F N 2.277 122.297 119.950 0.116 0.000 2.146 317 F HA -0.014 4.513 4.527 0.000 0.000 0.298 317 F C 2.114 178.061 175.800 0.245 0.000 1.096 317 F CA 1.076 59.205 58.000 0.215 0.000 1.275 317 F CB -0.546 38.557 39.000 0.170 0.000 1.008 317 F HN 0.212 nan 8.300 nan 0.000 0.480 318 E N -0.352 119.863 120.200 0.026 0.000 2.153 318 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 318 E C 2.342 178.960 176.600 0.029 0.000 0.988 318 E CA 1.411 57.761 56.400 -0.085 0.000 0.811 318 E CB -0.284 29.391 29.700 -0.041 0.000 0.746 318 E HN 0.306 nan 8.360 nan 0.000 0.466 319 V N 1.560 121.505 119.914 0.052 0.000 2.379 319 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 319 V C 2.002 178.099 176.094 0.004 0.000 1.044 319 V CA 1.736 64.054 62.300 0.029 0.000 1.036 319 V CB -0.398 31.439 31.823 0.023 0.000 0.664 319 V HN 0.218 nan 8.190 nan 0.000 0.453 320 E N -0.499 119.722 120.200 0.036 0.000 2.110 320 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 320 E C 2.045 178.518 176.600 -0.212 0.000 0.988 320 E CA 1.495 57.812 56.400 -0.139 0.000 0.804 320 E CB -0.234 29.454 29.700 -0.020 0.000 0.745 320 E HN 0.605 nan 8.360 nan 0.000 0.458 321 F N 2.161 122.079 119.950 -0.053 0.000 2.102 321 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 321 F C 2.377 178.133 175.800 -0.073 0.000 1.105 321 F CA 1.832 59.838 58.000 0.011 0.000 1.239 321 F CB 0.037 38.902 39.000 -0.224 0.000 0.991 321 F HN -0.107 nan 8.300 nan 0.000 0.474 322 E N 0.495 120.707 120.200 0.021 0.000 2.106 322 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 322 E C 1.832 178.356 176.600 -0.127 0.000 0.984 322 E CA 1.867 58.235 56.400 -0.054 0.000 0.806 322 E CB -0.293 29.419 29.700 0.019 0.000 0.750 322 E HN 0.624 nan 8.360 nan 0.000 0.458 323 E N -0.962 119.155 120.200 -0.138 0.000 2.400 323 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 323 E C 1.867 178.349 176.600 -0.197 0.000 1.012 323 E CA 0.212 56.525 56.400 -0.145 0.000 0.875 323 E CB 0.528 30.153 29.700 -0.124 0.000 0.859 323 E HN 0.064 nan 8.360 nan 0.000 0.498 324 R N -0.658 119.661 120.500 -0.302 0.000 4.126 324 R HA 0.055 4.395 4.340 -0.000 0.000 0.128 324 R C 1.194 177.329 176.300 -0.275 0.000 0.687 324 R CA 0.042 55.945 56.100 -0.327 0.000 1.049 324 R CB -0.420 29.568 30.300 -0.520 0.000 1.559 324 R HN 0.052 nan 8.270 nan 0.000 0.455 325 W N 1.992 123.177 121.300 -0.192 0.000 2.302 325 W HA -0.225 4.435 4.660 0.000 0.000 0.320 325 W C 2.407 178.609 176.519 -0.529 0.000 1.241 325 W CA 1.405 58.559 57.345 -0.318 0.000 1.264 325 W CB -0.309 29.096 29.460 -0.093 0.000 1.154 325 W HN 0.236 nan 8.180 nan 0.000 0.483 326 R N 0.693 120.843 120.500 -0.584 0.000 2.080 326 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 326 R C 1.732 177.875 176.300 -0.261 0.000 1.137 326 R CA 2.385 58.099 56.100 -0.644 0.000 0.943 326 R CB -0.540 29.190 30.300 -0.951 0.000 0.846 326 R HN 0.065 nan 8.270 nan 0.000 0.431 327 D N 0.193 120.493 120.400 -0.166 0.000 2.120 327 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 327 D C 1.476 177.766 176.300 -0.016 0.000 0.972 327 D CA 1.053 55.051 54.000 -0.003 0.000 0.837 327 D CB -0.345 40.437 40.800 -0.030 0.000 0.989 327 D HN 0.278 nan 8.370 nan 0.000 0.469 328 D N 0.307 120.655 120.400 -0.087 0.000 2.219 328 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 328 D C 1.590 177.707 176.300 -0.305 0.000 0.970 328 D CA 0.880 54.854 54.000 -0.044 0.000 0.851 328 D CB 0.222 41.090 40.800 0.113 0.000 0.943 328 D HN 0.179 nan 8.370 nan 0.000 0.488 329 A N -0.068 122.398 122.820 -0.590 0.000 2.042 329 A HA 0.187 4.507 4.320 -0.000 0.000 0.204 329 A C 2.052 179.443 177.584 -0.322 0.000 1.712 329 A CA -0.230 51.291 52.037 -0.860 0.000 0.890 329 A CB -0.511 17.664 19.000 -1.376 0.000 1.176 329 A HN 0.057 nan 8.150 nan 0.000 0.573 330 L N -0.264 120.796 121.223 -0.272 0.000 2.189 330 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 330 L C 2.381 179.115 176.870 -0.227 0.000 1.097 330 L CA 1.272 55.987 54.840 -0.209 0.000 0.764 330 L CB -0.553 41.334 42.059 -0.287 0.000 0.900 330 L HN 0.513 nan 8.230 nan 0.000 0.436 331 H N -1.479 117.584 119.070 -0.012 0.000 2.373 331 H HA 0.131 4.687 4.556 0.000 0.000 0.290 331 H C 2.184 177.554 175.328 0.071 0.000 0.989 331 H CA 0.953 57.028 56.048 0.046 0.000 1.250 331 H CB -0.382 29.387 29.762 0.012 0.000 1.477 331 H HN 0.174 nan 8.280 nan 0.000 0.551 332 G N 0.308 109.204 108.800 0.161 0.000 2.503 332 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.221 332 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.221 332 G C 1.494 176.518 174.900 0.207 0.000 1.131 332 G CA 1.109 46.306 45.100 0.162 0.000 0.756 332 G HN 0.340 nan 8.290 nan 0.000 0.572 333 F N 0.688 120.639 119.950 0.002 0.000 2.419 333 F HA 0.278 4.805 4.527 -0.000 0.000 0.283 333 F C 2.175 178.005 175.800 0.049 0.000 1.044 333 F CA 0.604 58.622 58.000 0.029 0.000 1.376 333 F CB 0.064 39.025 39.000 -0.066 0.000 1.131 333 F HN 0.106 nan 8.300 nan 0.000 0.585 334 N N 0.187 119.087 118.700 0.334 0.000 2.463 334 N HA -0.103 4.637 4.740 -0.000 0.000 0.181 334 N C 0.987 176.648 175.510 0.251 0.000 1.078 334 N CA 0.664 53.902 53.050 0.313 0.000 0.902 334 N CB -0.084 38.651 38.487 0.414 0.000 0.970 334 N HN 0.134 nan 8.380 nan 0.000 0.451 335 D N 1.264 121.808 120.400 0.239 0.000 2.149 335 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 335 D C 1.184 177.589 176.300 0.174 0.000 1.001 335 D CA 1.113 55.267 54.000 0.257 0.000 0.849 335 D CB -0.210 40.758 40.800 0.280 0.000 0.939 335 D HN 0.246 nan 8.370 nan 0.000 0.449 336 D N 0.522 120.985 120.400 0.105 0.000 2.178 336 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 336 D C 1.434 177.368 176.300 -0.611 0.000 0.980 336 D CA 0.651 54.520 54.000 -0.220 0.000 0.842 336 D CB -0.172 40.560 40.800 -0.113 0.000 0.948 336 D HN 0.256 nan 8.370 nan 0.000 0.472 337 D N 0.189 120.495 120.400 -0.158 0.000 2.218 337 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 337 D C 2.220 178.389 176.300 -0.219 0.000 0.976 337 D CA 0.260 54.166 54.000 -0.156 0.000 0.853 337 D CB 0.195 41.029 40.800 0.058 0.000 0.939 337 D HN 0.100 nan 8.370 nan 0.000 0.481 338 V N 1.735 121.577 119.914 -0.121 0.000 2.237 338 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 338 V C 2.481 178.599 176.094 0.040 0.000 1.046 338 V CA 1.790 64.087 62.300 -0.006 0.000 1.007 338 V CB -0.869 31.033 31.823 0.132 0.000 0.638 338 V HN 0.439 nan 8.190 nan 0.000 0.445 339 W N 0.860 122.195 121.300 0.057 0.000 2.465 339 W HA 0.032 4.692 4.660 -0.000 0.000 0.268 339 W C 2.175 178.715 176.519 0.035 0.000 1.242 339 W CA 0.898 58.268 57.345 0.042 0.000 1.248 339 W CB -1.037 28.444 29.460 0.035 0.000 1.118 339 W HN 0.273 nan 8.180 nan 0.000 0.587 340 A N 2.212 124.785 122.820 -0.411 0.000 1.902 340 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 340 A C 2.231 179.763 177.584 -0.087 0.000 1.181 340 A CA 1.925 53.740 52.037 -0.370 0.000 0.623 340 A CB -0.796 17.859 19.000 -0.576 0.000 0.818 340 A HN 0.328 nan 8.150 nan 0.000 0.443 341 R N -0.263 120.194 120.500 -0.072 0.000 2.075 341 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 341 R C 2.027 178.371 176.300 0.074 0.000 1.126 341 R CA 1.451 57.547 56.100 -0.006 0.000 0.963 341 R CB -0.324 29.995 30.300 0.033 0.000 0.858 341 R HN 0.658 nan 8.270 nan 0.000 0.435 342 E N 0.714 120.981 120.200 0.112 0.000 2.204 342 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 342 E C 1.787 178.476 176.600 0.148 0.000 0.989 342 E CA 0.948 57.431 56.400 0.138 0.000 0.824 342 E CB -0.029 29.764 29.700 0.154 0.000 0.756 342 E HN 0.358 nan 8.360 nan 0.000 0.477 343 A N 0.811 123.734 122.820 0.172 0.000 2.168 343 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 343 A C 1.811 179.475 177.584 0.134 0.000 1.152 343 A CA 0.841 52.978 52.037 0.168 0.000 0.716 343 A CB -0.036 19.104 19.000 0.233 0.000 0.794 343 A HN 0.157 nan 8.150 nan 0.000 0.465 344 Q N -1.681 118.203 119.800 0.139 0.000 2.352 344 Q HA -0.026 4.314 4.340 -0.000 0.000 0.212 344 Q C 1.915 178.060 176.000 0.242 0.000 0.888 344 Q CA 0.429 56.356 55.803 0.207 0.000 0.934 344 Q CB 0.124 28.981 28.738 0.198 0.000 1.093 344 Q HN 0.606 nan 8.270 nan 0.000 0.523 345 Q N 2.072 121.972 119.800 0.166 0.000 2.077 345 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 345 Q C 1.703 177.788 176.000 0.142 0.000 0.989 345 Q CA 2.008 57.901 55.803 0.149 0.000 0.853 345 Q CB -0.072 28.742 28.738 0.126 0.000 0.907 345 Q HN 0.432 nan 8.270 nan 0.000 0.418 346 E N -1.343 118.936 120.200 0.131 0.000 2.038 346 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 346 E C 1.820 178.483 176.600 0.106 0.000 1.000 346 E CA 1.211 57.675 56.400 0.107 0.000 0.803 346 E CB -0.402 29.356 29.700 0.097 0.000 0.750 346 E HN 0.426 nan 8.360 nan 0.000 0.448 347 F N 0.459 120.378 119.950 -0.052 0.000 2.043 347 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 347 F C 1.924 177.555 175.800 -0.281 0.000 1.121 347 F CA 1.882 59.773 58.000 -0.183 0.000 1.199 347 F CB -0.742 38.098 39.000 -0.266 0.000 0.968 347 F HN 0.111 nan 8.300 nan 0.000 0.478 348 Y N -0.291 119.837 120.300 -0.286 0.000 2.286 348 Y HA 0.073 4.623 4.550 -0.000 0.000 0.293 348 Y C 2.664 178.431 175.900 -0.221 0.000 1.124 348 Y CA 1.252 59.011 58.100 -0.568 0.000 1.178 348 Y CB -1.051 36.971 38.460 -0.731 0.000 1.010 348 Y HN 0.133 nan 8.280 nan 0.000 0.536 349 G N -0.785 108.067 108.800 0.086 0.000 2.426 349 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 349 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 349 G C 1.373 176.317 174.900 0.073 0.000 1.156 349 G CA 0.657 45.832 45.100 0.125 0.000 0.802 349 G HN 0.215 nan 8.290 nan 0.000 0.534 350 E N -0.434 119.781 120.200 0.025 0.000 2.514 350 E HA 0.170 4.520 4.350 -0.000 0.000 0.215 350 E C 1.496 178.080 176.600 -0.027 0.000 0.946 350 E CA -0.043 56.366 56.400 0.014 0.000 1.038 350 E CB 0.769 30.488 29.700 0.031 0.000 1.069 350 E HN 0.301 nan 8.360 nan 0.000 0.503 351 R N 1.161 121.597 120.500 -0.106 0.000 2.613 351 R HA 0.081 4.421 4.340 -0.000 0.000 0.361 351 R C -0.517 175.608 176.300 -0.291 0.000 1.072 351 R CA -0.027 55.980 56.100 -0.156 0.000 1.089 351 R CB 0.358 30.598 30.300 -0.099 0.000 1.343 351 R HN -0.114 nan 8.270 nan 0.000 0.571 352 D N -0.074 120.183 120.400 -0.239 0.000 2.772 352 D HA -0.149 4.491 4.640 -0.000 0.000 0.233 352 D C 1.125 177.138 176.300 -0.478 0.000 1.143 352 D CA 1.025 54.908 54.000 -0.195 0.000 0.700 352 D CB -0.931 39.812 40.800 -0.096 0.000 1.076 352 D HN 0.493 nan 8.370 nan 0.000 0.430 353 G N -1.051 107.108 108.800 -1.069 0.000 2.501 353 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 353 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 353 G C 1.298 175.625 174.900 -0.955 0.000 1.114 353 G CA 0.828 44.727 45.100 -2.002 0.000 0.757 353 G HN 0.549 nan 8.290 nan 0.000 0.559 354 W N 1.117 122.314 121.300 -0.172 0.000 2.392 354 W HA 0.019 4.679 4.660 -0.000 0.000 0.279 354 W C 2.682 179.290 176.519 0.147 0.000 1.225 354 W CA 1.159 58.624 57.345 0.200 0.000 1.233 354 W CB 0.153 29.748 29.460 0.224 0.000 1.122 354 W HN 0.308 nan 8.180 nan 0.000 0.561 355 S N -1.926 113.881 115.700 0.179 0.000 2.559 355 S HA 0.190 4.660 4.470 -0.000 0.000 0.226 355 S C 1.308 175.946 174.600 0.064 0.000 1.000 355 S CA -0.318 57.963 58.200 0.135 0.000 0.948 355 S CB 0.138 63.391 63.200 0.089 0.000 0.870 355 S HN -0.064 nan 8.310 nan 0.000 0.497 356 K N 1.887 122.277 120.400 -0.016 0.000 2.367 356 K HA 0.210 4.530 4.320 -0.000 0.000 0.195 356 K C 0.600 177.315 176.600 0.192 0.000 1.060 356 K CA 0.149 56.465 56.287 0.049 0.000 1.022 356 K CB 0.095 32.589 32.500 -0.010 0.000 0.894 356 K HN 0.848 nan 8.250 nan 0.000 0.540 357 E N 1.522 121.841 120.200 0.199 0.000 2.436 357 E HA -0.021 4.329 4.350 -0.000 0.000 0.262 357 E C -0.674 176.038 176.600 0.187 0.000 1.063 357 E CA 0.259 56.817 56.400 0.264 0.000 0.944 357 E CB 0.355 30.243 29.700 0.313 0.000 0.950 357 E HN -0.045 nan 8.360 nan 0.000 0.444 358 Q N 2.337 122.218 119.800 0.136 0.000 2.394 358 Q HA 0.323 4.663 4.340 -0.000 0.000 0.261 358 Q C -0.689 175.386 176.000 0.126 0.000 1.023 358 Q CA -0.349 55.520 55.803 0.109 0.000 0.720 358 Q CB 1.373 30.141 28.738 0.049 0.000 1.241 358 Q HN 0.491 nan 8.270 nan 0.000 0.483 359 L N 2.507 123.845 121.223 0.191 0.000 2.456 359 L HA 0.555 4.895 4.340 -0.000 0.000 0.257 359 L C -0.117 176.951 176.870 0.331 0.000 1.162 359 L CA -0.737 54.263 54.840 0.266 0.000 0.808 359 L CB 0.193 42.399 42.059 0.245 0.000 1.136 359 L HN 0.452 nan 8.230 nan 0.000 0.466 360 F N -1.109 118.863 119.950 0.037 0.000 2.620 360 F HA 0.595 5.122 4.527 -0.000 0.000 0.320 360 F C -2.380 173.429 175.800 0.015 0.000 1.069 360 F CA -2.983 55.029 58.000 0.020 0.000 0.953 360 F CB -0.155 38.847 39.000 0.003 0.000 1.322 360 F HN 0.137 nan 8.300 nan 0.000 0.479 361 P HA -0.200 nan 4.420 nan 0.000 0.225 361 P C -1.548 175.520 177.300 -0.386 0.000 1.154 361 P CA 3.176 66.130 63.100 -0.243 0.000 0.933 361 P CB -1.151 30.443 31.700 -0.178 0.000 0.790 362 P HA -0.124 nan 4.420 nan 0.000 0.221 362 P C 0.837 177.932 177.300 -0.343 0.000 1.145 362 P CA 1.371 64.166 63.100 -0.509 0.000 0.795 362 P CB -0.460 30.844 31.700 -0.660 0.000 0.775 363 D N -1.630 118.570 120.400 -0.334 0.000 2.371 363 D HA -0.066 4.574 4.640 -0.000 0.000 0.221 363 D C 1.613 177.868 176.300 -0.076 0.000 0.986 363 D CA 0.535 54.470 54.000 -0.109 0.000 0.899 363 D CB -0.378 40.453 40.800 0.052 0.000 0.902 363 D HN 0.097 nan 8.370 nan 0.000 0.530 364 M N 1.038 120.583 119.600 -0.092 0.000 2.195 364 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 364 M C 2.251 178.539 176.300 -0.020 0.000 1.066 364 M CA 1.222 56.496 55.300 -0.044 0.000 1.089 364 M CB -0.558 32.010 32.600 -0.055 0.000 1.377 364 M HN 0.298 nan 8.290 nan 0.000 0.411 365 C N -1.509 117.764 119.300 -0.046 0.000 2.440 365 C HA -0.032 4.428 4.460 -0.000 0.000 0.278 365 C C 2.471 177.580 174.990 0.197 0.000 1.295 365 C CA 0.384 59.420 59.018 0.030 0.000 1.738 365 C CB -1.671 25.945 27.740 -0.207 0.000 1.987 365 C HN 0.595 nan 8.230 nan 0.000 0.492 366 I N 1.407 122.013 120.570 0.061 0.000 2.252 366 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 366 I C 2.814 178.950 176.117 0.032 0.000 1.102 366 I CA 1.373 62.778 61.300 0.176 0.000 1.385 366 I CB -0.344 37.689 38.000 0.055 0.000 1.064 366 I HN 0.213 nan 8.210 nan 0.000 0.414 367 V N 0.986 120.847 119.914 -0.088 0.000 2.343 367 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 367 V C 2.388 178.364 176.094 -0.198 0.000 1.051 367 V CA 1.852 63.996 62.300 -0.260 0.000 1.036 367 V CB -0.665 31.112 31.823 -0.077 0.000 0.654 367 V HN 0.398 nan 8.190 nan 0.000 0.451 368 K N -0.678 119.701 120.400 -0.034 0.000 2.148 368 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 368 K C 2.057 178.627 176.600 -0.050 0.000 1.050 368 K CA 1.721 57.999 56.287 -0.016 0.000 0.942 368 K CB -0.286 32.235 32.500 0.036 0.000 0.724 368 K HN 0.768 nan 8.250 nan 0.000 0.446 369 W N 2.719 123.924 121.300 -0.158 0.000 2.355 369 W HA -0.182 4.478 4.660 -0.000 0.000 0.309 369 W C 1.392 177.687 176.519 -0.373 0.000 1.206 369 W CA 1.111 58.309 57.345 -0.244 0.000 1.284 369 W CB -0.189 29.137 29.460 -0.223 0.000 1.145 369 W HN -0.050 nan 8.180 nan 0.000 0.502 370 R N 0.112 119.980 120.500 -1.054 0.000 2.096 370 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 370 R C 2.237 178.079 176.300 -0.764 0.000 1.127 370 R CA 2.181 57.362 56.100 -1.531 0.000 0.968 370 R CB -1.048 28.235 30.300 -1.696 0.000 0.861 370 R HN 0.138 nan 8.270 nan 0.000 0.440 371 T N 1.878 116.205 114.554 -0.378 0.000 2.821 371 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 371 T C 1.782 176.396 174.700 -0.145 0.000 1.046 371 T CA 0.904 62.966 62.100 -0.064 0.000 1.139 371 T CB -0.130 68.766 68.868 0.045 0.000 0.871 371 T HN 0.092 nan 8.240 nan 0.000 0.454 372 L N 1.452 122.530 121.223 -0.242 0.000 2.044 372 L HA 0.227 4.567 4.340 -0.000 0.000 0.205 372 L C 2.595 179.287 176.870 -0.296 0.000 1.075 372 L CA 1.762 56.472 54.840 -0.217 0.000 0.747 372 L CB -1.013 40.939 42.059 -0.178 0.000 0.903 372 L HN 0.184 nan 8.230 nan 0.000 0.435 373 A N -1.289 121.198 122.820 -0.554 0.000 1.908 373 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 373 A C 2.528 179.955 177.584 -0.263 0.000 1.181 373 A CA 1.997 53.675 52.037 -0.600 0.000 0.627 373 A CB -1.243 17.118 19.000 -1.066 0.000 0.818 373 A HN 0.545 nan 8.150 nan 0.000 0.445 374 S N -0.935 114.712 115.700 -0.088 0.000 2.370 374 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 374 S C 1.987 176.616 174.600 0.048 0.000 1.033 374 S CA 1.632 59.908 58.200 0.127 0.000 1.011 374 S CB -0.320 62.985 63.200 0.174 0.000 0.852 374 S HN 0.563 nan 8.310 nan 0.000 0.457 375 E N 0.440 120.623 120.200 -0.028 0.000 2.112 375 E HA 0.069 4.419 4.350 -0.000 0.000 0.190 375 E C 1.935 178.515 176.600 -0.032 0.000 0.979 375 E CA 0.699 57.085 56.400 -0.023 0.000 0.814 375 E CB -0.040 29.634 29.700 -0.044 0.000 0.762 375 E HN 0.326 nan 8.360 nan 0.000 0.460 376 R N 0.033 120.484 120.500 -0.082 0.000 2.397 376 R HA 0.191 4.531 4.340 -0.000 0.000 0.241 376 R C 0.716 177.032 176.300 0.026 0.000 0.914 376 R CA 0.116 56.212 56.100 -0.007 0.000 1.071 376 R CB 0.065 30.340 30.300 -0.043 0.000 1.116 376 R HN -0.030 nan 8.270 nan 0.000 0.524 377 G N 0.845 109.452 108.800 -0.321 0.000 2.353 377 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.239 377 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.239 377 G C 0.580 175.492 174.900 0.021 0.000 1.295 377 G CA -0.322 44.420 45.100 -0.597 0.000 0.884 377 G HN 0.205 nan 8.290 nan 0.000 0.537 378 R N 1.197 121.837 120.500 0.233 0.000 2.276 378 R HA 0.182 4.522 4.340 -0.000 0.000 0.203 378 R C 1.148 177.495 176.300 0.078 0.000 1.017 378 R CA 0.757 56.869 56.100 0.020 0.000 1.010 378 R CB 0.360 30.456 30.300 -0.340 0.000 0.900 378 R HN 0.600 nan 8.270 nan 0.000 0.469 379 G N -0.480 108.449 108.800 0.215 0.000 2.733 379 G HA2 0.356 4.316 3.960 -0.000 0.000 0.297 379 G HA3 0.356 4.316 3.960 -0.000 0.000 0.297 379 G C -1.595 173.498 174.900 0.322 0.000 1.452 379 G CA -0.633 44.588 45.100 0.202 0.000 0.940 379 G HN -0.099 nan 8.290 nan 0.000 0.547 380 V N 1.470 121.513 119.914 0.215 0.000 2.370 380 V HA 0.581 4.701 4.120 -0.000 0.000 0.279 380 V C 0.248 176.373 176.094 0.052 0.000 1.029 380 V CA -0.736 61.657 62.300 0.155 0.000 0.870 380 V CB 1.305 33.206 31.823 0.130 0.000 0.984 380 V HN 0.700 nan 8.190 nan 0.000 0.451 381 R N 4.477 124.970 120.500 -0.011 0.000 2.247 381 R HA 0.687 5.027 4.340 -0.000 0.000 0.329 381 R C 0.029 176.303 176.300 -0.043 0.000 1.014 381 R CA 0.049 56.128 56.100 -0.036 0.000 0.907 381 R CB 0.686 30.938 30.300 -0.081 0.000 1.146 381 R HN 0.842 nan 8.270 nan 0.000 0.499 382 A N 0.000 122.808 122.820 -0.019 0.000 2.254 382 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 382 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 382 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486