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 3por_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVKLSGDARM GVMYNGDDWN FSSRSRVLFT MSGTTDSGLE FGASFKAHES DATA SEQUENCE VGAETGEDGT VFLSGAFGKI EMGDALGASE ALFGDLYEVG YTDLDDRGGN DATA SEQUENCE DIPYLTGDER LTAEDNPVLL YTYSAGAFSV AASMSDGKVG ETSEDDAQEM DATA SEQUENCE AVAAAYTFGN YTVGLGYEKI DSPDTALMAD MEQLELAAIA KFGATNVKAY DATA SEQUENCE YADGELDRDF ARAVFDLTPV AAAATAVDHK AYGLSVDSTF GATTVGGYVQ DATA SEQUENCE VLDIDTIDDV TYYGLGASYD LGGGASIVGG IADNDLPNSD MVADLGVKFK DATA SEQUENCE F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.613 176.600 0.021 0.000 1.382 1 E CA 0.000 56.406 56.400 0.009 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 2 V N 4.504 124.439 119.914 0.034 0.000 2.378 2 V HA 0.488 4.608 4.120 -0.000 0.000 0.288 2 V C -0.257 175.868 176.094 0.053 0.000 1.016 2 V CA -0.801 61.534 62.300 0.057 0.000 0.840 2 V CB 1.481 33.353 31.823 0.082 0.000 0.994 2 V HN 0.456 nan 8.190 nan 0.000 0.431 3 K N 5.162 125.587 120.400 0.042 0.000 2.203 3 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 3 K C -1.050 175.547 176.600 -0.005 0.000 0.944 3 K CA -0.622 55.675 56.287 0.016 0.000 0.829 3 K CB 2.867 35.369 32.500 0.003 0.000 1.125 3 K HN 0.467 nan 8.250 nan 0.000 0.430 4 L N 1.698 122.900 121.223 -0.036 0.000 2.307 4 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 4 L C 0.391 177.208 176.870 -0.089 0.000 1.023 4 L CA -0.419 54.353 54.840 -0.114 0.000 0.810 4 L CB 1.669 43.658 42.059 -0.117 0.000 1.231 4 L HN 0.791 nan 8.230 nan 0.000 0.423 5 S N 1.043 116.678 115.700 -0.109 0.000 2.811 5 S HA 1.007 5.477 4.470 -0.000 0.000 0.311 5 S C -0.376 174.205 174.600 -0.032 0.000 1.152 5 S CA -0.472 57.707 58.200 -0.035 0.000 0.864 5 S CB 2.413 65.603 63.200 -0.017 0.000 1.226 5 S HN 0.824 nan 8.310 nan 0.000 0.541 6 G N -0.432 108.416 108.800 0.080 0.000 2.550 6 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 6 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 6 G C -2.497 172.575 174.900 0.287 0.000 1.402 6 G CA -0.340 44.842 45.100 0.136 0.000 0.784 6 G HN 1.054 nan 8.290 nan 0.000 0.482 7 D N -1.692 118.900 120.400 0.320 0.000 2.665 7 D HA 0.841 5.481 4.640 -0.000 0.000 0.287 7 D C -0.374 176.157 176.300 0.385 0.000 1.266 7 D CA -0.091 54.081 54.000 0.286 0.000 0.830 7 D CB 1.428 42.285 40.800 0.095 0.000 1.356 7 D HN 1.539 nan 8.370 nan 0.000 0.437 8 A N -0.588 122.429 122.820 0.329 0.000 2.608 8 A HA 0.874 5.194 4.320 -0.000 0.000 0.292 8 A C -1.417 176.205 177.584 0.063 0.000 1.066 8 A CA -1.005 51.211 52.037 0.298 0.000 0.676 8 A CB 1.673 21.022 19.000 0.582 0.000 1.277 8 A HN 0.952 nan 8.150 nan 0.000 0.413 9 R N -0.280 120.208 120.500 -0.020 0.000 2.734 9 R HA 0.899 5.239 4.340 -0.000 0.000 0.271 9 R C -1.114 175.111 176.300 -0.124 0.000 1.021 9 R CA -0.759 55.234 56.100 -0.179 0.000 0.893 9 R CB 1.452 31.793 30.300 0.068 0.000 1.244 9 R HN 1.319 nan 8.270 nan 0.000 0.464 10 M N -0.562 118.872 119.600 -0.277 0.000 2.534 10 M HA 0.834 5.314 4.480 -0.000 0.000 0.280 10 M C -0.836 175.230 176.300 -0.390 0.000 1.217 10 M CA -0.541 54.666 55.300 -0.154 0.000 0.893 10 M CB 2.467 34.997 32.600 -0.116 0.000 1.730 10 M HN 0.974 nan 8.290 nan 0.000 0.483 11 G N 0.689 109.402 108.800 -0.145 0.000 2.404 11 G HA2 0.503 4.463 3.960 -0.000 0.000 0.253 11 G HA3 0.503 4.463 3.960 -0.000 0.000 0.253 11 G C -1.920 173.144 174.900 0.273 0.000 1.253 11 G CA -0.082 44.928 45.100 -0.151 0.000 0.917 11 G HN 1.635 nan 8.290 nan 0.000 0.480 12 V N -2.616 117.540 119.914 0.404 0.000 2.876 12 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 12 V C -0.301 176.221 176.094 0.713 0.000 1.085 12 V CA -0.918 61.707 62.300 0.541 0.000 0.945 12 V CB 2.026 34.093 31.823 0.406 0.000 1.017 12 V HN 1.152 nan 8.190 nan 0.000 0.428 13 M N 4.150 124.126 119.600 0.626 0.000 2.386 13 M HA 0.533 5.013 4.480 -0.000 0.000 0.293 13 M C -2.523 173.803 176.300 0.043 0.000 1.120 13 M CA -0.556 54.934 55.300 0.317 0.000 0.909 13 M CB 2.381 35.044 32.600 0.105 0.000 1.661 13 M HN 1.039 nan 8.290 nan 0.000 0.452 14 Y N 4.965 124.930 120.300 -0.559 0.000 2.356 14 Y HA 0.315 4.864 4.550 -0.001 0.000 0.334 14 Y C 0.511 176.136 175.900 -0.459 0.000 0.958 14 Y CA -0.360 57.179 58.100 -0.934 0.000 1.196 14 Y CB 0.787 38.253 38.460 -1.656 0.000 1.137 14 Y HN 0.757 nan 8.280 nan 0.000 0.485 15 N N 2.605 120.821 118.700 -0.807 0.000 2.322 15 N HA 0.260 5.000 4.740 -0.000 0.000 0.194 15 N C 1.084 176.296 175.510 -0.497 0.000 1.126 15 N CA 0.642 53.392 53.050 -0.499 0.000 0.845 15 N CB 0.811 39.091 38.487 -0.344 0.000 0.976 15 N HN 0.873 nan 8.380 nan 0.000 0.475 16 G N -0.195 108.098 108.800 -0.844 0.000 2.545 16 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.195 16 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.195 16 G C 0.280 174.881 174.900 -0.497 0.000 1.009 16 G CA 0.328 45.153 45.100 -0.458 0.000 0.703 16 G HN 0.408 nan 8.290 nan 0.000 0.479 17 D N -0.140 119.806 120.400 -0.756 0.000 2.409 17 D HA 0.208 4.848 4.640 -0.000 0.000 0.301 17 D C -0.369 175.764 176.300 -0.278 0.000 1.095 17 D CA 0.428 54.230 54.000 -0.330 0.000 0.929 17 D CB 0.782 41.467 40.800 -0.192 0.000 1.623 17 D HN 0.322 nan 8.370 nan 0.000 0.506 18 D N -0.387 119.715 120.400 -0.498 0.000 2.601 18 D HA 0.279 4.919 4.640 -0.000 0.000 0.230 18 D C -0.887 175.251 176.300 -0.270 0.000 1.106 18 D CA -0.462 53.420 54.000 -0.196 0.000 0.873 18 D CB 1.590 42.337 40.800 -0.088 0.000 1.515 18 D HN -0.072 nan 8.370 nan 0.000 0.468 19 W N 1.091 122.461 121.300 0.116 0.000 2.261 19 W HA 0.328 4.988 4.660 -0.001 0.000 0.323 19 W C 0.674 177.195 176.519 0.004 0.000 1.243 19 W CA -0.130 57.301 57.345 0.143 0.000 1.210 19 W CB 0.756 30.322 29.460 0.177 0.000 1.149 19 W HN 0.011 nan 8.180 nan 0.000 0.562 20 N N 1.816 120.674 118.700 0.264 0.000 2.329 20 N HA 0.307 5.047 4.740 -0.000 0.000 0.282 20 N C -1.341 174.312 175.510 0.238 0.000 1.198 20 N CA -0.824 52.278 53.050 0.087 0.000 0.790 20 N CB 1.384 39.893 38.487 0.037 0.000 1.579 20 N HN -0.029 nan 8.380 nan 0.000 0.475 21 F N 0.985 121.026 119.950 0.151 0.000 2.518 21 F HA 0.240 4.767 4.527 0.001 0.000 0.359 21 F C 1.331 177.214 175.800 0.138 0.000 1.118 21 F CA -0.297 57.788 58.000 0.142 0.000 1.287 21 F CB 0.419 39.477 39.000 0.096 0.000 1.132 21 F HN 0.192 nan 8.300 nan 0.000 0.587 22 S N 1.299 117.223 115.700 0.373 0.000 2.575 22 S HA 0.758 5.228 4.470 -0.000 0.000 0.278 22 S C -0.879 173.875 174.600 0.257 0.000 1.139 22 S CA -0.338 58.013 58.200 0.252 0.000 0.954 22 S CB 1.004 64.316 63.200 0.187 0.000 1.054 22 S HN 0.874 nan 8.310 nan 0.000 0.483 23 S N 3.540 119.339 115.700 0.166 0.000 2.615 23 S HA 0.921 5.391 4.470 -0.000 0.000 0.269 23 S C -1.095 173.556 174.600 0.085 0.000 1.161 23 S CA -1.122 57.158 58.200 0.133 0.000 0.817 23 S CB 1.728 64.984 63.200 0.092 0.000 1.131 23 S HN 1.169 nan 8.310 nan 0.000 0.467 24 R N -0.791 119.753 120.500 0.074 0.000 2.728 24 R HA 0.752 5.092 4.340 -0.000 0.000 0.274 24 R C -1.756 174.584 176.300 0.067 0.000 1.032 24 R CA -0.762 55.365 56.100 0.046 0.000 0.866 24 R CB 0.806 31.113 30.300 0.012 0.000 1.263 24 R HN 1.119 nan 8.270 nan 0.000 0.475 25 S N 0.544 116.274 115.700 0.050 0.000 2.546 25 S HA 0.757 5.227 4.470 -0.000 0.000 0.274 25 S C -0.761 173.861 174.600 0.036 0.000 1.121 25 S CA -1.167 57.080 58.200 0.077 0.000 0.887 25 S CB 2.306 65.549 63.200 0.072 0.000 1.094 25 S HN 0.755 nan 8.310 nan 0.000 0.474 26 R N 0.337 120.870 120.500 0.056 0.000 2.855 26 R HA 0.878 5.218 4.340 -0.000 0.000 0.266 26 R C -1.681 174.637 176.300 0.030 0.000 1.034 26 R CA -1.090 55.039 56.100 0.048 0.000 0.944 26 R CB 2.157 32.488 30.300 0.051 0.000 1.219 26 R HN 0.497 nan 8.270 nan 0.000 0.474 27 V N 1.953 121.853 119.914 -0.024 0.000 2.733 27 V HA 0.371 4.491 4.120 -0.000 0.000 0.306 27 V C -1.425 174.496 176.094 -0.289 0.000 1.084 27 V CA -0.811 61.381 62.300 -0.179 0.000 0.905 27 V CB 2.275 33.930 31.823 -0.281 0.000 1.010 27 V HN 0.504 nan 8.190 nan 0.000 0.424 28 L N 4.989 126.010 121.223 -0.336 0.000 2.341 28 L HA 0.744 5.084 4.340 -0.000 0.000 0.278 28 L C -1.339 175.222 176.870 -0.515 0.000 1.005 28 L CA 0.119 54.770 54.840 -0.314 0.000 0.818 28 L CB 1.415 43.400 42.059 -0.124 0.000 1.259 28 L HN 0.461 nan 8.230 nan 0.000 0.418 29 F N 2.994 122.783 119.950 -0.267 0.000 2.404 29 F HA 0.554 5.078 4.527 -0.006 0.000 0.354 29 F C 0.455 176.122 175.800 -0.221 0.000 1.122 29 F CA -0.317 57.501 58.000 -0.304 0.000 1.080 29 F CB 1.754 40.406 39.000 -0.580 0.000 1.131 29 F HN 0.384 nan 8.300 nan 0.000 0.471 30 T N 5.467 120.046 114.554 0.042 0.000 2.792 30 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 30 T C -0.219 174.522 174.700 0.068 0.000 0.990 30 T CA -0.613 61.519 62.100 0.053 0.000 0.960 30 T CB 0.875 69.762 68.868 0.031 0.000 0.939 30 T HN 0.395 nan 8.240 nan 0.000 0.439 31 M N 2.875 122.524 119.600 0.081 0.000 2.393 31 M HA 0.609 5.089 4.480 -0.000 0.000 0.316 31 M C -0.387 175.932 176.300 0.032 0.000 1.087 31 M CA -0.766 54.570 55.300 0.061 0.000 0.937 31 M CB 2.266 34.914 32.600 0.080 0.000 1.668 31 M HN 0.707 nan 8.290 nan 0.000 0.438 32 S N 0.699 116.380 115.700 -0.032 0.000 2.618 32 S HA 1.029 5.499 4.470 -0.000 0.000 0.277 32 S C -0.641 173.762 174.600 -0.327 0.000 1.138 32 S CA -0.847 57.258 58.200 -0.159 0.000 0.844 32 S CB 2.452 65.600 63.200 -0.086 0.000 1.127 32 S HN 1.043 nan 8.310 nan 0.000 0.474 33 G N -0.174 108.189 108.800 -0.728 0.000 2.632 33 G HA2 0.585 4.545 3.960 -0.000 0.000 0.292 33 G HA3 0.585 4.545 3.960 -0.000 0.000 0.292 33 G C -1.666 172.605 174.900 -1.048 0.000 1.465 33 G CA -0.594 43.922 45.100 -0.973 0.000 0.824 33 G HN 0.769 nan 8.290 nan 0.000 0.509 34 T N 0.884 115.164 114.554 -0.457 0.000 2.861 34 T HA 0.682 5.032 4.350 -0.000 0.000 0.287 34 T C 0.623 175.369 174.700 0.077 0.000 1.003 34 T CA -0.175 61.826 62.100 -0.165 0.000 0.977 34 T CB 1.539 70.361 68.868 -0.078 0.000 0.996 34 T HN 1.009 nan 8.240 nan 0.000 0.448 35 T N -0.139 114.540 114.554 0.210 0.000 2.816 35 T HA 0.231 4.581 4.350 -0.000 0.000 0.282 35 T C 0.895 175.664 174.700 0.114 0.000 0.993 35 T CA -0.608 61.623 62.100 0.219 0.000 0.994 35 T CB 0.560 69.556 68.868 0.214 0.000 1.025 35 T HN 0.359 nan 8.240 nan 0.000 0.529 36 D N 0.863 121.317 120.400 0.089 0.000 2.158 36 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 36 D C 2.102 178.436 176.300 0.058 0.000 0.995 36 D CA 2.008 56.045 54.000 0.061 0.000 0.846 36 D CB -0.452 40.378 40.800 0.050 0.000 0.941 36 D HN 0.746 nan 8.370 nan 0.000 0.456 37 S N -1.329 114.412 115.700 0.068 0.000 2.605 37 S HA 0.354 4.824 4.470 -0.000 0.000 0.217 37 S C 1.519 176.157 174.600 0.064 0.000 0.958 37 S CA 0.403 58.641 58.200 0.063 0.000 0.919 37 S CB 0.505 63.748 63.200 0.071 0.000 0.780 37 S HN 0.327 nan 8.310 nan 0.000 0.507 38 G N 1.039 109.878 108.800 0.064 0.000 2.131 38 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.223 38 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.223 38 G C -0.113 174.821 174.900 0.056 0.000 0.990 38 G CA -0.080 45.049 45.100 0.048 0.000 0.671 38 G HN 0.517 nan 8.290 nan 0.000 0.521 39 L N 0.716 121.998 121.223 0.098 0.000 2.416 39 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 39 L C 0.399 177.346 176.870 0.128 0.000 1.161 39 L CA -0.240 54.676 54.840 0.126 0.000 0.845 39 L CB 0.574 42.751 42.059 0.195 0.000 1.119 39 L HN 0.126 nan 8.230 nan 0.000 0.464 40 E N 3.256 123.521 120.200 0.109 0.000 2.214 40 E HA 0.601 4.951 4.350 -0.000 0.000 0.274 40 E C -0.890 175.763 176.600 0.088 0.000 0.977 40 E CA -0.389 56.040 56.400 0.048 0.000 0.827 40 E CB 2.283 32.059 29.700 0.128 0.000 1.130 40 E HN 0.368 nan 8.360 nan 0.000 0.394 41 F N -1.733 118.104 119.950 -0.189 0.000 2.668 41 F HA 0.846 5.374 4.527 0.002 0.000 0.309 41 F C -0.205 175.108 175.800 -0.812 0.000 1.117 41 F CA -0.824 56.824 58.000 -0.587 0.000 0.951 41 F CB 1.589 40.422 39.000 -0.280 0.000 1.323 41 F HN 0.535 nan 8.300 nan 0.000 0.451 42 G N -0.102 108.090 108.800 -1.013 0.000 2.428 42 G HA2 0.840 4.800 3.960 -0.000 0.000 0.304 42 G HA3 0.840 4.800 3.960 -0.000 0.000 0.304 42 G C -2.343 172.443 174.900 -0.191 0.000 1.303 42 G CA -0.373 44.462 45.100 -0.441 0.000 0.825 42 G HN 1.801 nan 8.290 nan 0.000 0.484 43 A N -0.908 121.969 122.820 0.095 0.000 2.594 43 A HA 0.982 5.301 4.320 -0.000 0.000 0.296 43 A C -0.415 177.302 177.584 0.222 0.000 1.061 43 A CA 0.394 52.540 52.037 0.182 0.000 0.689 43 A CB 1.317 20.414 19.000 0.163 0.000 1.280 43 A HN 2.406 nan 8.150 nan 0.000 0.406 44 S N 0.015 115.868 115.700 0.256 0.000 2.547 44 S HA 0.942 5.412 4.470 -0.000 0.000 0.270 44 S C -0.819 173.962 174.600 0.300 0.000 1.150 44 S CA -0.421 57.898 58.200 0.198 0.000 0.850 44 S CB 1.323 64.600 63.200 0.128 0.000 1.118 44 S HN 2.089 nan 8.310 nan 0.000 0.461 45 F N -1.361 118.690 119.950 0.167 0.000 2.713 45 F HA 0.752 5.282 4.527 0.005 0.000 0.311 45 F C -1.189 174.720 175.800 0.182 0.000 1.141 45 F CA -1.199 56.877 58.000 0.127 0.000 0.939 45 F CB 0.887 39.939 39.000 0.087 0.000 1.325 45 F HN 0.640 nan 8.300 nan 0.000 0.453 46 K N 0.695 121.229 120.400 0.222 0.000 2.090 46 K HA 0.681 5.001 4.320 -0.000 0.000 0.249 46 K C 0.703 177.456 176.600 0.255 0.000 0.995 46 K CA -0.291 56.076 56.287 0.133 0.000 0.914 46 K CB 1.768 34.371 32.500 0.172 0.000 1.057 46 K HN 0.828 nan 8.250 nan 0.000 0.462 47 A N 1.500 124.470 122.820 0.251 0.000 1.933 47 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 47 A C 1.802 179.567 177.584 0.303 0.000 1.175 47 A CA 1.583 53.860 52.037 0.399 0.000 0.628 47 A CB -0.922 18.243 19.000 0.275 0.000 0.814 47 A HN 0.904 nan 8.150 nan 0.000 0.444 48 H N -0.604 118.573 119.070 0.179 0.000 2.561 48 H HA 0.085 4.641 4.556 -0.001 0.000 0.278 48 H C 0.569 175.979 175.328 0.136 0.000 1.014 48 H CA 1.286 57.412 56.048 0.131 0.000 1.211 48 H CB -0.270 29.545 29.762 0.089 0.000 1.365 48 H HN 0.640 nan 8.280 nan 0.000 0.594 49 E N 0.505 120.588 120.200 -0.195 0.000 2.501 49 E HA 0.119 4.469 4.350 -0.000 0.000 0.200 49 E C 1.358 177.944 176.600 -0.024 0.000 1.016 49 E CA -0.112 56.213 56.400 -0.125 0.000 0.921 49 E CB 0.615 30.234 29.700 -0.136 0.000 1.034 49 E HN 0.298 nan 8.360 nan 0.000 0.468 50 S N 0.586 116.333 115.700 0.078 0.000 2.372 50 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 50 S C 2.111 176.603 174.600 -0.180 0.000 1.044 50 S CA 1.284 59.461 58.200 -0.038 0.000 1.050 50 S CB -0.162 63.100 63.200 0.104 0.000 0.901 50 S HN 0.139 nan 8.310 nan 0.000 0.447 51 V N 1.229 121.091 119.914 -0.088 0.000 2.261 51 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 51 V C 2.577 178.598 176.094 -0.120 0.000 1.047 51 V CA 2.051 64.297 62.300 -0.091 0.000 1.015 51 V CB -1.340 30.458 31.823 -0.041 0.000 0.642 51 V HN 0.611 nan 8.190 nan 0.000 0.446 52 G N -1.069 107.665 108.800 -0.111 0.000 2.511 52 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.217 52 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.217 52 G C 1.660 176.468 174.900 -0.153 0.000 1.133 52 G CA 0.775 45.813 45.100 -0.103 0.000 0.792 52 G HN 0.585 nan 8.290 nan 0.000 0.539 53 A N 0.508 123.175 122.820 -0.255 0.000 2.015 53 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 53 A C 2.024 179.385 177.584 -0.372 0.000 1.163 53 A CA 1.504 53.317 52.037 -0.374 0.000 0.646 53 A CB -0.226 18.284 19.000 -0.817 0.000 0.806 53 A HN 0.321 nan 8.150 nan 0.000 0.448 54 E N 0.018 120.015 120.200 -0.338 0.000 2.478 54 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 54 E C 0.923 177.435 176.600 -0.146 0.000 1.046 54 E CA 1.417 57.676 56.400 -0.236 0.000 0.870 54 E CB 0.033 29.613 29.700 -0.200 0.000 0.818 54 E HN 0.738 nan 8.360 nan 0.000 0.527 55 T N -4.624 109.857 114.554 -0.122 0.000 3.004 55 T HA 0.338 4.688 4.350 -0.000 0.000 0.266 55 T C 1.223 175.883 174.700 -0.067 0.000 0.986 55 T CA 0.307 62.359 62.100 -0.081 0.000 0.902 55 T CB 1.072 69.901 68.868 -0.064 0.000 1.118 55 T HN 0.119 nan 8.240 nan 0.000 0.522 56 G N 1.773 110.527 108.800 -0.076 0.000 2.159 56 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 56 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 56 G C 0.514 175.393 174.900 -0.036 0.000 0.986 56 G CA 0.307 45.378 45.100 -0.048 0.000 0.651 56 G HN 0.526 nan 8.290 nan 0.000 0.523 57 E N -0.089 120.083 120.200 -0.046 0.000 2.122 57 E HA 0.135 4.485 4.350 -0.000 0.000 0.190 57 E C 0.335 176.920 176.600 -0.025 0.000 0.977 57 E CA 0.839 57.220 56.400 -0.032 0.000 0.820 57 E CB 0.249 29.929 29.700 -0.034 0.000 0.770 57 E HN 0.494 nan 8.360 nan 0.000 0.462 58 D N -0.694 119.683 120.400 -0.038 0.000 2.433 58 D HA 0.468 5.108 4.640 -0.000 0.000 0.236 58 D C 0.169 176.473 176.300 0.007 0.000 1.026 58 D CA 0.297 54.287 54.000 -0.017 0.000 0.884 58 D CB 1.886 42.664 40.800 -0.036 0.000 1.384 58 D HN 0.157 nan 8.370 nan 0.000 0.477 59 G N 0.490 109.334 108.800 0.073 0.000 2.756 59 G HA2 0.131 4.091 3.960 -0.000 0.000 0.678 59 G HA3 0.131 4.091 3.960 -0.000 0.000 0.678 59 G C -0.393 174.577 174.900 0.117 0.000 1.349 59 G CA -0.275 44.916 45.100 0.151 0.000 0.847 59 G HN 0.782 nan 8.290 nan 0.000 0.548 60 T N -3.134 111.514 114.554 0.156 0.000 2.903 60 T HA 0.789 5.139 4.350 -0.000 0.000 0.299 60 T C -0.514 174.298 174.700 0.187 0.000 1.093 60 T CA -0.307 61.879 62.100 0.144 0.000 1.002 60 T CB 2.321 71.275 68.868 0.142 0.000 1.127 60 T HN 1.584 nan 8.240 nan 0.000 0.488 61 V N 2.458 122.476 119.914 0.173 0.000 2.815 61 V HA 0.912 5.032 4.120 -0.000 0.000 0.314 61 V C -0.779 175.460 176.094 0.243 0.000 1.064 61 V CA -0.878 61.516 62.300 0.156 0.000 0.952 61 V CB 1.432 33.300 31.823 0.076 0.000 1.020 61 V HN 1.056 nan 8.190 nan 0.000 0.439 62 F N 3.033 123.050 119.950 0.110 0.000 2.711 62 F HA 0.928 5.454 4.527 -0.003 0.000 0.313 62 F C -1.775 174.121 175.800 0.160 0.000 1.141 62 F CA -1.419 56.649 58.000 0.114 0.000 0.941 62 F CB 1.867 40.914 39.000 0.078 0.000 1.349 62 F HN 0.428 nan 8.300 nan 0.000 0.464 63 L N 2.581 124.034 121.223 0.383 0.000 2.562 63 L HA 0.728 5.068 4.340 -0.000 0.000 0.266 63 L C -1.052 176.078 176.870 0.434 0.000 0.949 63 L CA -0.053 54.975 54.840 0.314 0.000 0.879 63 L CB 1.962 44.191 42.059 0.284 0.000 1.278 63 L HN 1.074 nan 8.230 nan 0.000 0.404 64 S N 2.467 118.355 115.700 0.313 0.000 2.715 64 S HA 1.082 5.552 4.470 -0.000 0.000 0.307 64 S C -0.250 174.188 174.600 -0.269 0.000 1.119 64 S CA -0.110 58.073 58.200 -0.029 0.000 0.937 64 S CB 2.082 65.287 63.200 0.008 0.000 1.150 64 S HN 1.263 nan 8.310 nan 0.000 0.521 65 G N -0.612 107.830 108.800 -0.597 0.000 2.364 65 G HA2 0.582 4.542 3.960 -0.000 0.000 0.286 65 G HA3 0.582 4.542 3.960 -0.000 0.000 0.286 65 G C 0.355 174.998 174.900 -0.427 0.000 1.241 65 G CA -0.052 44.759 45.100 -0.481 0.000 0.887 65 G HN 1.261 nan 8.290 nan 0.000 0.484 66 A N -0.647 122.058 122.820 -0.192 0.000 2.014 66 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 66 A C 2.025 179.678 177.584 0.116 0.000 1.163 66 A CA 2.149 54.186 52.037 0.000 0.000 0.652 66 A CB -0.775 18.288 19.000 0.105 0.000 0.808 66 A HN 1.285 nan 8.150 nan 0.000 0.449 67 F N -1.478 118.601 119.950 0.216 0.000 2.604 67 F HA 0.428 4.955 4.527 0.000 0.000 0.298 67 F C 0.946 176.996 175.800 0.417 0.000 1.131 67 F CA -0.008 58.157 58.000 0.274 0.000 1.457 67 F CB -0.767 38.353 39.000 0.199 0.000 1.095 67 F HN 0.477 nan 8.300 nan 0.000 0.574 68 G N 0.498 109.270 108.800 -0.046 0.000 2.318 68 G HA2 0.010 3.970 3.960 -0.000 0.000 0.367 68 G HA3 0.010 3.970 3.960 -0.000 0.000 0.367 68 G C -1.658 173.120 174.900 -0.202 0.000 1.260 68 G CA -0.642 44.471 45.100 0.022 0.000 1.055 68 G HN 0.475 nan 8.290 nan 0.000 0.484 69 K N -0.401 119.913 120.400 -0.143 0.000 2.324 69 K HA 0.751 5.071 4.320 -0.000 0.000 0.253 69 K C -0.806 175.901 176.600 0.177 0.000 0.932 69 K CA -0.902 55.386 56.287 0.002 0.000 0.799 69 K CB 1.388 33.814 32.500 -0.123 0.000 1.154 69 K HN 0.481 nan 8.250 nan 0.000 0.425 70 I N 2.806 123.587 120.570 0.352 0.000 2.404 70 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 70 I C -0.394 175.882 176.117 0.264 0.000 0.992 70 I CA -0.506 60.994 61.300 0.334 0.000 1.149 70 I CB 1.845 40.060 38.000 0.359 0.000 1.315 70 I HN 0.643 nan 8.210 nan 0.000 0.446 71 E N 7.212 127.525 120.200 0.189 0.000 2.238 71 E HA 0.675 5.025 4.350 -0.000 0.000 0.267 71 E C -1.518 175.161 176.600 0.131 0.000 0.887 71 E CA -0.879 55.630 56.400 0.182 0.000 0.769 71 E CB 2.290 32.058 29.700 0.114 0.000 1.187 71 E HN 0.570 nan 8.360 nan 0.000 0.416 72 M N 3.865 123.537 119.600 0.121 0.000 2.446 72 M HA 0.642 5.122 4.480 -0.000 0.000 0.294 72 M C -0.426 175.914 176.300 0.067 0.000 1.158 72 M CA 0.042 55.390 55.300 0.079 0.000 0.899 72 M CB 1.942 34.583 32.600 0.068 0.000 1.687 72 M HN 0.780 nan 8.290 nan 0.000 0.455 73 G N 2.348 111.173 108.800 0.042 0.000 2.217 73 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.126 73 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.126 73 G C -1.462 173.451 174.900 0.022 0.000 1.293 73 G CA -0.119 45.000 45.100 0.031 0.000 1.219 73 G HN 0.701 nan 8.290 nan 0.000 0.477 74 D N 1.990 122.404 120.400 0.024 0.000 2.994 74 D HA 0.575 5.215 4.640 -0.000 0.000 0.240 74 D C 0.907 177.216 176.300 0.014 0.000 1.195 74 D CA 0.749 54.758 54.000 0.015 0.000 0.957 74 D CB -0.363 40.447 40.800 0.016 0.000 1.105 74 D HN 0.795 nan 8.370 nan 0.000 0.477 75 A N 2.110 124.938 122.820 0.012 0.000 2.440 75 A HA 0.333 4.653 4.320 -0.000 0.000 0.251 75 A C 0.660 178.228 177.584 -0.026 0.000 1.089 75 A CA -0.441 51.597 52.037 0.002 0.000 0.779 75 A CB 0.221 19.229 19.000 0.014 0.000 1.022 75 A HN 0.560 nan 8.150 nan 0.000 0.492 76 L N 1.756 122.948 121.223 -0.052 0.000 2.483 76 L HA 0.198 4.538 4.340 -0.000 0.000 0.277 76 L C 1.418 178.227 176.870 -0.102 0.000 1.248 76 L CA 0.164 54.950 54.840 -0.091 0.000 0.825 76 L CB 0.040 42.021 42.059 -0.130 0.000 1.096 76 L HN 0.845 nan 8.230 nan 0.000 0.512 77 G N -0.330 108.388 108.800 -0.138 0.000 2.504 77 G HA2 0.406 4.366 3.960 -0.000 0.000 0.288 77 G HA3 0.406 4.366 3.960 -0.000 0.000 0.288 77 G C 0.766 175.566 174.900 -0.166 0.000 1.182 77 G CA 0.055 45.084 45.100 -0.119 0.000 0.894 77 G HN 0.854 nan 8.290 nan 0.000 0.521 78 A N 0.669 123.422 122.820 -0.112 0.000 1.917 78 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 78 A C 2.635 180.082 177.584 -0.227 0.000 1.182 78 A CA 2.552 54.512 52.037 -0.128 0.000 0.633 78 A CB -0.705 18.270 19.000 -0.042 0.000 0.819 78 A HN 0.606 nan 8.150 nan 0.000 0.448 79 S N -0.833 114.748 115.700 -0.198 0.000 2.368 79 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 79 S C 1.904 176.202 174.600 -0.503 0.000 1.029 79 S CA 1.308 59.366 58.200 -0.237 0.000 0.988 79 S CB -0.249 63.025 63.200 0.123 0.000 0.838 79 S HN 0.765 nan 8.310 nan 0.000 0.462 80 E N 1.279 121.041 120.200 -0.730 0.000 2.152 80 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 80 E C 2.057 178.375 176.600 -0.470 0.000 0.983 80 E CA 0.683 56.514 56.400 -0.948 0.000 0.818 80 E CB -0.202 28.848 29.700 -1.084 0.000 0.758 80 E HN 0.477 nan 8.360 nan 0.000 0.467 81 A N 0.962 123.555 122.820 -0.379 0.000 1.902 81 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 81 A C 2.101 179.491 177.584 -0.323 0.000 1.181 81 A CA 1.082 52.948 52.037 -0.285 0.000 0.623 81 A CB -0.471 18.385 19.000 -0.240 0.000 0.818 81 A HN 0.312 nan 8.150 nan 0.000 0.443 82 L N -2.545 118.381 121.223 -0.495 0.000 2.270 82 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 82 L C 1.700 178.315 176.870 -0.426 0.000 1.104 82 L CA 0.732 55.231 54.840 -0.568 0.000 0.804 82 L CB -0.205 41.316 42.059 -0.895 0.000 0.937 82 L HN 0.392 nan 8.230 nan 0.000 0.450 83 F N -0.662 119.276 119.950 -0.021 0.000 2.727 83 F HA 0.437 4.964 4.527 0.000 0.000 0.302 83 F C 1.641 177.474 175.800 0.055 0.000 1.107 83 F CA -0.019 58.011 58.000 0.050 0.000 1.277 83 F CB -0.747 38.335 39.000 0.136 0.000 1.079 83 F HN 0.070 nan 8.300 nan 0.000 0.594 84 G N 0.954 109.810 108.800 0.093 0.000 2.601 84 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.252 84 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.252 84 G C -0.576 174.449 174.900 0.207 0.000 1.294 84 G CA -0.006 45.144 45.100 0.082 0.000 0.912 84 G HN 0.208 nan 8.290 nan 0.000 0.574 85 D N -1.073 119.408 120.400 0.133 0.000 2.727 85 D HA 0.668 5.308 4.640 -0.000 0.000 0.264 85 D C 0.616 176.948 176.300 0.053 0.000 1.101 85 D CA -0.549 53.511 54.000 0.100 0.000 1.122 85 D CB 1.058 41.894 40.800 0.058 0.000 1.390 85 D HN 0.409 nan 8.370 nan 0.000 0.606 86 L N -0.168 121.047 121.223 -0.012 0.000 2.440 86 L HA 0.270 4.610 4.340 -0.000 0.000 0.262 86 L C 0.139 177.035 176.870 0.042 0.000 1.072 86 L CA -0.966 53.893 54.840 0.032 0.000 0.798 86 L CB 0.165 42.212 42.059 -0.021 0.000 1.307 86 L HN 0.359 nan 8.230 nan 0.000 0.475 87 Y N 1.888 122.215 120.300 0.045 0.000 2.969 87 Y HA -0.173 4.377 4.550 -0.000 0.000 0.339 87 Y C 0.463 176.401 175.900 0.065 0.000 1.272 87 Y CA 0.121 58.272 58.100 0.086 0.000 1.577 87 Y CB 0.040 38.602 38.460 0.169 0.000 1.234 87 Y HN 0.439 nan 8.280 nan 0.000 0.590 88 E N 5.282 125.142 120.200 -0.568 0.000 2.167 88 E HA 0.453 4.803 4.350 -0.000 0.000 0.284 88 E C -1.463 174.843 176.600 -0.491 0.000 1.016 88 E CA -0.650 55.522 56.400 -0.380 0.000 0.817 88 E CB 0.617 30.152 29.700 -0.275 0.000 1.080 88 E HN 0.488 nan 8.360 nan 0.000 0.397 89 V N 4.247 124.088 119.914 -0.122 0.000 2.481 89 V HA 0.678 4.797 4.120 -0.000 0.000 0.286 89 V C 0.520 176.627 176.094 0.022 0.000 1.042 89 V CA 0.377 62.689 62.300 0.020 0.000 0.928 89 V CB 0.966 32.954 31.823 0.275 0.000 0.986 89 V HN 0.997 nan 8.190 nan 0.000 0.462 90 G N 3.533 112.361 108.800 0.046 0.000 2.692 90 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 90 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 90 G C -0.269 174.663 174.900 0.054 0.000 1.243 90 G CA 0.176 45.316 45.100 0.066 0.000 0.782 90 G HN 1.516 nan 8.290 nan 0.000 0.625 91 Y N -0.567 119.741 120.300 0.014 0.000 2.373 91 Y HA 0.107 4.657 4.550 -0.001 0.000 0.293 91 Y C 2.517 178.404 175.900 -0.023 0.000 1.129 91 Y CA 2.167 60.257 58.100 -0.017 0.000 1.226 91 Y CB -0.249 38.200 38.460 -0.020 0.000 1.000 91 Y HN 0.903 nan 8.280 nan 0.000 0.549 92 T N -2.798 111.403 114.554 -0.589 0.000 3.144 92 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 92 T C -0.138 174.435 174.700 -0.212 0.000 1.089 92 T CA 0.216 62.026 62.100 -0.482 0.000 0.989 92 T CB -0.522 67.996 68.868 -0.583 0.000 0.992 92 T HN 0.399 nan 8.240 nan 0.000 0.540 93 D N 0.818 121.140 120.400 -0.129 0.000 4.353 93 D HA -0.151 4.489 4.640 -0.000 0.000 0.242 93 D C -0.590 175.669 176.300 -0.069 0.000 1.063 93 D CA 0.129 54.079 54.000 -0.083 0.000 1.224 93 D CB -1.343 39.410 40.800 -0.079 0.000 0.831 93 D HN 0.528 nan 8.370 nan 0.000 0.405 94 L N 3.492 124.701 121.223 -0.024 0.000 2.387 94 L HA 0.181 4.521 4.340 -0.000 0.000 0.267 94 L C 1.333 178.214 176.870 0.019 0.000 1.197 94 L CA -0.479 54.354 54.840 -0.011 0.000 1.070 94 L CB 0.439 42.512 42.059 0.024 0.000 1.349 94 L HN 0.182 nan 8.230 nan 0.000 0.422 95 D N 0.465 120.851 120.400 -0.023 0.000 2.340 95 D HA -0.071 4.568 4.640 -0.000 0.000 0.220 95 D C 1.333 177.604 176.300 -0.048 0.000 1.039 95 D CA 0.471 54.456 54.000 -0.025 0.000 0.866 95 D CB 0.335 41.106 40.800 -0.048 0.000 0.913 95 D HN 0.457 nan 8.370 nan 0.000 0.523 96 D N -0.008 120.358 120.400 -0.058 0.000 2.104 96 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 96 D C 1.483 177.720 176.300 -0.104 0.000 0.994 96 D CA 0.950 54.899 54.000 -0.085 0.000 0.830 96 D CB 0.187 40.932 40.800 -0.091 0.000 0.959 96 D HN -0.015 nan 8.370 nan 0.000 0.452 97 R N -0.579 119.868 120.500 -0.088 0.000 2.391 97 R HA 0.328 4.668 4.340 -0.000 0.000 0.249 97 R C 0.997 177.199 176.300 -0.164 0.000 0.957 97 R CA 0.571 56.600 56.100 -0.118 0.000 1.093 97 R CB 0.769 31.007 30.300 -0.104 0.000 1.156 97 R HN 0.336 nan 8.270 nan 0.000 0.526 98 G N -0.886 107.813 108.800 -0.168 0.000 2.905 98 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.196 98 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.196 98 G C 0.453 175.352 174.900 -0.003 0.000 1.044 98 G CA -0.054 44.859 45.100 -0.312 0.000 0.778 98 G HN 0.644 nan 8.290 nan 0.000 0.474 99 G N 0.673 109.569 108.800 0.159 0.000 2.828 99 G HA2 0.093 4.053 3.960 -0.000 0.000 0.463 99 G HA3 0.093 4.053 3.960 -0.000 0.000 0.463 99 G C 0.483 175.339 174.900 -0.074 0.000 1.394 99 G CA 0.519 45.673 45.100 0.090 0.000 0.862 99 G HN 1.665 nan 8.290 nan 0.000 0.540 100 N N 0.210 118.684 118.700 -0.376 0.000 2.398 100 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 100 N C -0.199 175.084 175.510 -0.379 0.000 1.122 100 N CA 0.795 53.340 53.050 -0.842 0.000 0.866 100 N CB 0.201 38.315 38.487 -0.621 0.000 0.970 100 N HN 0.660 nan 8.380 nan 0.000 0.462 101 D N 1.469 121.763 120.400 -0.176 0.000 2.302 101 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 101 D C 0.453 176.671 176.300 -0.136 0.000 1.094 101 D CA -0.318 53.620 54.000 -0.103 0.000 0.897 101 D CB 2.067 42.844 40.800 -0.037 0.000 1.200 101 D HN 0.061 nan 8.370 nan 0.000 0.429 102 I N 3.104 123.513 120.570 -0.269 0.000 2.556 102 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 102 I C -1.632 174.106 176.117 -0.632 0.000 1.114 102 I CA -1.525 59.377 61.300 -0.664 0.000 1.418 102 I CB 0.803 38.182 38.000 -1.035 0.000 1.394 102 I HN 0.030 nan 8.210 nan 0.000 0.552 103 P HA 0.007 nan 4.420 nan 0.000 0.235 103 P C -0.969 176.201 177.300 -0.217 0.000 1.765 103 P CA -0.027 62.951 63.100 -0.203 0.000 1.034 103 P CB -0.533 31.146 31.700 -0.035 0.000 1.984 104 Y N 0.778 121.051 120.300 -0.045 0.000 2.511 104 Y HA -0.026 4.524 4.550 0.000 0.000 0.332 104 Y C 1.861 177.745 175.900 -0.026 0.000 1.177 104 Y CA -0.134 57.947 58.100 -0.032 0.000 1.422 104 Y CB 0.349 38.786 38.460 -0.038 0.000 1.271 104 Y HN 0.060 nan 8.280 nan 0.000 0.550 105 L N 1.377 122.664 121.223 0.107 0.000 2.068 105 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 105 L C 1.346 178.211 176.870 -0.007 0.000 1.076 105 L CA 1.361 56.206 54.840 0.008 0.000 0.753 105 L CB -0.643 41.391 42.059 -0.042 0.000 0.910 105 L HN 0.821 nan 8.230 nan 0.000 0.439 106 T N -3.041 111.521 114.554 0.013 0.000 2.948 106 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 106 T C 0.347 175.036 174.700 -0.019 0.000 1.019 106 T CA -0.236 61.854 62.100 -0.017 0.000 1.013 106 T CB 1.688 70.539 68.868 -0.029 0.000 1.117 106 T HN 0.602 nan 8.240 nan 0.000 0.533 107 G N 0.870 109.652 108.800 -0.029 0.000 2.796 107 G HA2 0.217 4.177 3.960 -0.000 0.000 0.571 107 G HA3 0.217 4.177 3.960 -0.000 0.000 0.571 107 G C -0.180 174.703 174.900 -0.028 0.000 1.370 107 G CA 0.870 45.950 45.100 -0.035 0.000 0.856 107 G HN 1.936 nan 8.290 nan 0.000 0.538 108 D N -2.254 118.129 120.400 -0.029 0.000 3.605 108 D HA -0.186 4.454 4.640 -0.000 0.000 0.258 108 D C 0.785 177.079 176.300 -0.009 0.000 1.916 108 D CA 1.628 55.616 54.000 -0.020 0.000 1.155 108 D CB -0.632 40.151 40.800 -0.028 0.000 0.854 108 D HN 0.749 nan 8.370 nan 0.000 1.047 109 E N 0.711 120.910 120.200 -0.002 0.000 2.379 109 E HA 0.095 4.445 4.350 -0.000 0.000 0.209 109 E C 0.708 177.309 176.600 0.002 0.000 1.284 109 E CA 0.486 56.887 56.400 0.002 0.000 1.333 109 E CB -0.275 29.431 29.700 0.010 0.000 1.307 109 E HN 0.234 nan 8.360 nan 0.000 0.441 110 R N -0.818 119.681 120.500 -0.001 0.000 2.641 110 R HA 0.310 4.649 4.340 -0.000 0.000 0.197 110 R C 1.561 177.850 176.300 -0.018 0.000 1.408 110 R CA -0.830 55.271 56.100 0.002 0.000 1.040 110 R CB -0.167 30.142 30.300 0.016 0.000 2.279 110 R HN -0.045 nan 8.270 nan 0.000 0.520 111 L N 0.928 122.126 121.223 -0.043 0.000 2.191 111 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 111 L C 2.221 179.046 176.870 -0.076 0.000 1.103 111 L CA 1.780 56.568 54.840 -0.087 0.000 0.769 111 L CB -0.697 41.250 42.059 -0.186 0.000 0.908 111 L HN 0.778 nan 8.230 nan 0.000 0.438 112 T N -4.477 110.044 114.554 -0.056 0.000 3.129 112 T HA 0.176 4.526 4.350 -0.000 0.000 0.251 112 T C 1.898 176.580 174.700 -0.030 0.000 1.117 112 T CA 0.430 62.503 62.100 -0.045 0.000 1.034 112 T CB -0.132 68.713 68.868 -0.039 0.000 0.968 112 T HN 0.185 nan 8.240 nan 0.000 0.526 113 A N 2.844 125.650 122.820 -0.024 0.000 1.958 113 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 113 A C 2.184 179.758 177.584 -0.016 0.000 1.178 113 A CA 2.053 54.080 52.037 -0.016 0.000 0.642 113 A CB -0.794 18.200 19.000 -0.011 0.000 0.816 113 A HN 0.819 nan 8.150 nan 0.000 0.453 114 E N 0.242 120.431 120.200 -0.019 0.000 2.209 114 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 114 E C 1.167 177.756 176.600 -0.017 0.000 0.993 114 E CA 1.443 57.833 56.400 -0.018 0.000 0.819 114 E CB -0.453 29.235 29.700 -0.020 0.000 0.745 114 E HN 0.575 nan 8.360 nan 0.000 0.477 115 D N 0.582 120.971 120.400 -0.019 0.000 2.269 115 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 115 D C -0.071 176.221 176.300 -0.013 0.000 0.963 115 D CA 0.352 54.342 54.000 -0.017 0.000 0.864 115 D CB -0.295 40.494 40.800 -0.018 0.000 0.936 115 D HN 0.117 nan 8.370 nan 0.000 0.505 116 N N 2.287 120.980 118.700 -0.012 0.000 2.292 116 N HA -0.007 4.733 4.740 -0.000 0.000 0.258 116 N C -2.485 173.018 175.510 -0.011 0.000 1.261 116 N CA -0.215 52.829 53.050 -0.009 0.000 0.845 116 N CB 0.218 38.700 38.487 -0.010 0.000 1.064 116 N HN 0.051 nan 8.380 nan 0.000 0.471 117 P HA 0.080 nan 4.420 nan 0.000 0.282 117 P C -0.326 176.976 177.300 0.004 0.000 1.262 117 P CA -0.518 62.583 63.100 0.000 0.000 0.773 117 P CB 0.632 32.333 31.700 0.002 0.000 0.879 118 V N 2.079 121.998 119.914 0.007 0.000 3.109 118 V HA 0.559 4.679 4.120 -0.000 0.000 0.317 118 V C -0.169 175.939 176.094 0.024 0.000 1.074 118 V CA -1.044 61.262 62.300 0.010 0.000 1.033 118 V CB 1.261 33.085 31.823 0.002 0.000 1.111 118 V HN 0.311 nan 8.190 nan 0.000 0.458 119 L N 2.563 123.805 121.223 0.032 0.000 2.307 119 L HA 0.772 5.112 4.340 -0.000 0.000 0.284 119 L C -0.787 176.121 176.870 0.063 0.000 1.023 119 L CA -0.476 54.396 54.840 0.054 0.000 0.810 119 L CB 1.388 43.481 42.059 0.056 0.000 1.231 119 L HN 0.858 nan 8.230 nan 0.000 0.423 120 L N 5.426 126.695 121.223 0.077 0.000 2.362 120 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 120 L C -1.732 175.218 176.870 0.134 0.000 0.998 120 L CA -0.305 54.576 54.840 0.069 0.000 0.820 120 L CB 1.544 43.608 42.059 0.009 0.000 1.270 120 L HN 0.640 nan 8.230 nan 0.000 0.415 121 Y N 3.817 124.135 120.300 0.030 0.000 2.352 121 Y HA 0.778 5.328 4.550 0.000 0.000 0.339 121 Y C -0.562 175.361 175.900 0.040 0.000 0.992 121 Y CA -0.148 57.989 58.100 0.061 0.000 1.100 121 Y CB 1.626 40.129 38.460 0.072 0.000 1.192 121 Y HN 0.823 nan 8.280 nan 0.000 0.458 122 T N 2.814 116.925 114.554 -0.738 0.000 2.896 122 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 122 T C -1.892 172.431 174.700 -0.628 0.000 1.108 122 T CA -0.864 60.923 62.100 -0.522 0.000 1.004 122 T CB 2.026 70.704 68.868 -0.316 0.000 1.159 122 T HN 0.658 nan 8.240 nan 0.000 0.499 123 Y N 0.460 120.460 120.300 -0.500 0.000 2.348 123 Y HA 0.547 5.097 4.550 0.000 0.000 0.321 123 Y C -1.316 174.421 175.900 -0.273 0.000 1.163 123 Y CA -0.452 57.448 58.100 -0.334 0.000 1.070 123 Y CB 1.643 39.995 38.460 -0.180 0.000 1.250 123 Y HN 0.970 nan 8.280 nan 0.000 0.425 124 S N 3.643 118.890 115.700 -0.754 0.000 2.621 124 S HA 0.962 5.432 4.470 -0.000 0.000 0.302 124 S C -0.971 173.272 174.600 -0.596 0.000 1.093 124 S CA -0.481 57.382 58.200 -0.562 0.000 1.017 124 S CB 1.833 64.834 63.200 -0.331 0.000 1.077 124 S HN 1.010 nan 8.310 nan 0.000 0.517 125 A N 0.966 123.704 122.820 -0.137 0.000 2.599 125 A HA 0.731 5.051 4.320 -0.000 0.000 0.281 125 A C 0.600 178.268 177.584 0.139 0.000 1.137 125 A CA -0.077 51.983 52.037 0.038 0.000 0.767 125 A CB -0.056 19.130 19.000 0.310 0.000 1.266 125 A HN 1.733 nan 8.150 nan 0.000 0.420 126 G N 1.691 110.518 108.800 0.044 0.000 2.557 126 G HA2 0.063 4.023 3.960 -0.000 0.000 0.292 126 G HA3 0.063 4.023 3.960 -0.000 0.000 0.292 126 G C 1.272 176.206 174.900 0.056 0.000 1.162 126 G CA 1.002 46.137 45.100 0.058 0.000 0.964 126 G HN 2.211 nan 8.290 nan 0.000 0.541 127 A N -0.135 122.750 122.820 0.108 0.000 2.308 127 A HA 0.685 5.005 4.320 -0.000 0.000 0.217 127 A C 0.576 178.263 177.584 0.171 0.000 1.216 127 A CA 1.248 53.307 52.037 0.037 0.000 0.864 127 A CB -0.145 18.800 19.000 -0.092 0.000 0.902 127 A HN 1.734 nan 8.150 nan 0.000 0.499 128 F N -0.123 119.897 119.950 0.117 0.000 2.507 128 F HA 0.774 5.301 4.527 0.000 0.000 0.327 128 F C -0.443 175.418 175.800 0.101 0.000 1.068 128 F CA -0.896 57.222 58.000 0.197 0.000 0.965 128 F CB 1.691 40.851 39.000 0.267 0.000 1.192 128 F HN -0.160 nan 8.300 nan 0.000 0.476 129 S N 2.437 117.811 115.700 -0.544 0.000 2.541 129 S HA 0.729 5.199 4.470 -0.000 0.000 0.280 129 S C -1.143 173.050 174.600 -0.679 0.000 1.112 129 S CA -0.623 57.201 58.200 -0.628 0.000 0.925 129 S CB 1.755 64.781 63.200 -0.290 0.000 1.067 129 S HN 0.856 nan 8.310 nan 0.000 0.479 130 V N -0.599 119.008 119.914 -0.511 0.000 2.914 130 V HA 1.086 5.206 4.120 -0.000 0.000 0.314 130 V C -0.450 175.583 176.094 -0.101 0.000 1.084 130 V CA -1.026 61.153 62.300 -0.201 0.000 0.963 130 V CB 1.283 33.092 31.823 -0.023 0.000 1.025 130 V HN 1.138 nan 8.190 nan 0.000 0.432 131 A N 1.760 124.562 122.820 -0.029 0.000 2.549 131 A HA 1.056 5.376 4.320 -0.000 0.000 0.297 131 A C -0.470 177.161 177.584 0.079 0.000 1.061 131 A CA -0.200 51.825 52.037 -0.019 0.000 0.690 131 A CB 1.786 20.713 19.000 -0.122 0.000 1.287 131 A HN 2.507 nan 8.150 nan 0.000 0.402 132 A N 0.878 123.785 122.820 0.146 0.000 2.486 132 A HA 0.928 5.248 4.320 -0.000 0.000 0.300 132 A C -0.327 177.322 177.584 0.107 0.000 1.048 132 A CA 0.127 52.245 52.037 0.133 0.000 0.696 132 A CB 1.424 20.519 19.000 0.160 0.000 1.278 132 A HN 2.217 nan 8.150 nan 0.000 0.405 133 S N 0.696 116.436 115.700 0.067 0.000 2.588 133 S HA 0.909 5.379 4.470 -0.000 0.000 0.275 133 S C -0.533 174.089 174.600 0.037 0.000 1.130 133 S CA -0.374 57.855 58.200 0.048 0.000 0.855 133 S CB 1.576 64.786 63.200 0.016 0.000 1.116 133 S HN 1.890 nan 8.310 nan 0.000 0.472 134 M N -0.510 119.107 119.600 0.029 0.000 2.790 134 M HA 0.615 5.095 4.480 -0.000 0.000 0.272 134 M C -0.956 175.351 176.300 0.012 0.000 1.168 134 M CA -0.810 54.501 55.300 0.019 0.000 0.829 134 M CB 1.456 34.069 32.600 0.021 0.000 1.675 134 M HN 0.717 nan 8.290 nan 0.000 0.505 135 S N -0.650 115.052 115.700 0.004 0.000 2.713 135 S HA 0.428 4.898 4.470 -0.000 0.000 0.277 135 S C 0.217 174.818 174.600 0.001 0.000 1.168 135 S CA 0.051 58.251 58.200 0.000 0.000 0.994 135 S CB 0.700 63.896 63.200 -0.007 0.000 1.054 135 S HN 0.810 nan 8.310 nan 0.000 0.555 136 D N -1.044 119.355 120.400 -0.002 0.000 2.347 136 D HA 0.175 4.815 4.640 -0.000 0.000 0.215 136 D C 1.377 177.674 176.300 -0.005 0.000 0.976 136 D CA 0.722 54.721 54.000 -0.003 0.000 0.884 136 D CB -0.955 39.842 40.800 -0.005 0.000 0.915 136 D HN 1.122 nan 8.370 nan 0.000 0.526 137 G N -0.288 108.508 108.800 -0.006 0.000 2.143 137 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.249 137 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.249 137 G C 0.157 175.053 174.900 -0.008 0.000 0.981 137 G CA 0.261 45.357 45.100 -0.006 0.000 0.665 137 G HN 0.357 nan 8.290 nan 0.000 0.528 138 K N -0.817 119.577 120.400 -0.009 0.000 2.433 138 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 138 K C -0.295 176.298 176.600 -0.011 0.000 1.015 138 K CA -0.951 55.330 56.287 -0.010 0.000 0.860 138 K CB 1.855 34.349 32.500 -0.010 0.000 1.359 138 K HN 0.305 nan 8.250 nan 0.000 0.452 139 V N 2.513 122.419 119.914 -0.012 0.000 2.162 139 V HA 0.275 4.395 4.120 -0.000 0.000 0.255 139 V C 0.773 176.859 176.094 -0.014 0.000 1.304 139 V CA 1.365 63.657 62.300 -0.013 0.000 1.198 139 V CB -1.032 30.784 31.823 -0.013 0.000 1.333 139 V HN 0.960 nan 8.190 nan 0.000 0.493 140 G N 5.761 114.553 108.800 -0.013 0.000 2.583 140 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.292 140 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.292 140 G C 0.459 175.351 174.900 -0.014 0.000 1.203 140 G CA 0.662 45.753 45.100 -0.014 0.000 0.987 140 G HN 0.629 nan 8.290 nan 0.000 0.554 141 E N 0.832 121.023 120.200 -0.016 0.000 2.482 141 E HA 0.233 4.583 4.350 -0.000 0.000 0.196 141 E C 1.002 177.593 176.600 -0.015 0.000 1.047 141 E CA 0.973 57.363 56.400 -0.016 0.000 0.869 141 E CB 0.139 29.828 29.700 -0.018 0.000 0.836 141 E HN 0.410 nan 8.360 nan 0.000 0.520 142 T N 1.105 115.651 114.554 -0.014 0.000 2.747 142 T HA 0.181 4.531 4.350 -0.000 0.000 0.301 142 T C 0.023 174.716 174.700 -0.012 0.000 0.952 142 T CA -0.402 61.690 62.100 -0.013 0.000 0.983 142 T CB 1.009 69.869 68.868 -0.013 0.000 0.930 142 T HN -0.128 nan 8.240 nan 0.000 0.494 143 S N 4.020 119.713 115.700 -0.011 0.000 3.232 143 S HA 0.012 4.482 4.470 -0.000 0.000 0.298 143 S C 0.508 175.102 174.600 -0.009 0.000 1.159 143 S CA -0.124 58.070 58.200 -0.010 0.000 1.240 143 S CB -0.450 62.744 63.200 -0.010 0.000 1.584 143 S HN 0.700 nan 8.310 nan 0.000 0.558 144 E N 2.476 122.670 120.200 -0.010 0.000 2.109 144 E HA 0.106 4.456 4.350 -0.000 0.000 0.278 144 E C -0.889 175.706 176.600 -0.009 0.000 0.954 144 E CA -0.730 55.665 56.400 -0.009 0.000 0.779 144 E CB 0.673 30.367 29.700 -0.010 0.000 1.093 144 E HN 0.336 nan 8.360 nan 0.000 0.401 145 D N 4.365 124.761 120.400 -0.008 0.000 2.349 145 D HA 0.005 4.644 4.640 -0.000 0.000 0.266 145 D C -0.688 175.607 176.300 -0.008 0.000 1.293 145 D CA 0.628 54.623 54.000 -0.007 0.000 0.926 145 D CB 0.398 41.195 40.800 -0.005 0.000 1.090 145 D HN 0.467 nan 8.370 nan 0.000 0.502 146 D N 1.436 121.830 120.400 -0.009 0.000 3.009 146 D HA 0.352 4.992 4.640 -0.000 0.000 0.318 146 D C -0.825 175.466 176.300 -0.013 0.000 1.273 146 D CA -0.838 53.155 54.000 -0.012 0.000 1.001 146 D CB -0.118 40.673 40.800 -0.015 0.000 1.411 146 D HN 0.262 nan 8.370 nan 0.000 0.577 147 A N -0.045 122.763 122.820 -0.020 0.000 2.540 147 A HA 0.241 4.561 4.320 -0.000 0.000 0.268 147 A C 0.089 177.662 177.584 -0.018 0.000 1.061 147 A CA 0.559 52.581 52.037 -0.025 0.000 0.821 147 A CB -0.866 18.112 19.000 -0.036 0.000 0.970 147 A HN 0.424 nan 8.150 nan 0.000 0.524 148 Q N 2.388 122.181 119.800 -0.013 0.000 2.331 148 Q HA 0.351 4.691 4.340 -0.000 0.000 0.257 148 Q C -0.178 175.817 176.000 -0.009 0.000 0.957 148 Q CA -0.136 55.663 55.803 -0.006 0.000 0.923 148 Q CB 0.785 29.523 28.738 0.001 0.000 1.212 148 Q HN 0.789 nan 8.270 nan 0.000 0.443 149 E N 6.148 126.342 120.200 -0.010 0.000 2.212 149 E HA 0.622 4.972 4.350 -0.000 0.000 0.268 149 E C -1.111 175.489 176.600 0.000 0.000 0.902 149 E CA -0.694 55.697 56.400 -0.016 0.000 0.779 149 E CB 1.272 30.955 29.700 -0.029 0.000 1.172 149 E HN 0.740 nan 8.360 nan 0.000 0.409 150 M N 1.166 120.772 119.600 0.010 0.000 2.644 150 M HA 0.817 5.297 4.480 -0.000 0.000 0.273 150 M C -2.073 174.252 176.300 0.041 0.000 1.253 150 M CA -0.662 54.657 55.300 0.032 0.000 0.852 150 M CB 1.572 34.204 32.600 0.052 0.000 1.708 150 M HN 0.573 nan 8.290 nan 0.000 0.471 151 A N 1.309 124.165 122.820 0.059 0.000 2.606 151 A HA 0.868 5.188 4.320 -0.000 0.000 0.293 151 A C -1.311 176.338 177.584 0.109 0.000 1.082 151 A CA -0.227 51.858 52.037 0.080 0.000 0.685 151 A CB 1.712 20.733 19.000 0.035 0.000 1.284 151 A HN 1.882 nan 8.150 nan 0.000 0.408 152 V N -2.295 117.712 119.914 0.155 0.000 2.888 152 V HA 1.012 5.132 4.120 -0.000 0.000 0.309 152 V C -0.279 175.908 176.094 0.154 0.000 1.114 152 V CA -0.117 62.269 62.300 0.144 0.000 0.940 152 V CB 0.914 32.831 31.823 0.157 0.000 1.021 152 V HN 2.454 nan 8.190 nan 0.000 0.426 153 A N 2.601 125.482 122.820 0.101 0.000 2.594 153 A HA 1.121 5.441 4.320 -0.000 0.000 0.291 153 A C -0.414 177.221 177.584 0.084 0.000 1.105 153 A CA -0.363 51.739 52.037 0.110 0.000 0.694 153 A CB 1.900 20.873 19.000 -0.044 0.000 1.291 153 A HN 2.713 nan 8.150 nan 0.000 0.410 154 A N -0.508 122.410 122.820 0.163 0.000 2.566 154 A HA 0.948 5.267 4.320 -0.000 0.000 0.297 154 A C -0.507 177.235 177.584 0.264 0.000 1.059 154 A CA 0.169 52.296 52.037 0.150 0.000 0.691 154 A CB 1.077 20.215 19.000 0.230 0.000 1.282 154 A HN 2.605 nan 8.150 nan 0.000 0.401 155 A N 0.388 123.332 122.820 0.206 0.000 2.485 155 A HA 0.879 5.199 4.320 -0.000 0.000 0.292 155 A C -1.778 176.041 177.584 0.391 0.000 1.147 155 A CA -0.509 51.728 52.037 0.334 0.000 0.750 155 A CB 1.405 20.581 19.000 0.294 0.000 1.331 155 A HN 1.880 nan 8.150 nan 0.000 0.419 156 Y N 0.404 120.866 120.300 0.271 0.000 2.332 156 Y HA 0.534 5.084 4.550 0.000 0.000 0.325 156 Y C -0.575 175.540 175.900 0.359 0.000 1.054 156 Y CA -0.278 57.990 58.100 0.279 0.000 1.119 156 Y CB 1.938 40.530 38.460 0.220 0.000 1.168 156 Y HN 0.643 nan 8.280 nan 0.000 0.439 157 T N 7.309 121.605 114.554 -0.430 0.000 2.795 157 T HA 0.509 4.859 4.350 -0.000 0.000 0.282 157 T C -1.146 173.331 174.700 -0.372 0.000 0.980 157 T CA -0.307 61.660 62.100 -0.223 0.000 1.012 157 T CB 0.164 68.934 68.868 -0.164 0.000 0.936 157 T HN 0.404 nan 8.240 nan 0.000 0.457 158 F N 0.355 120.107 119.950 -0.331 0.000 2.824 158 F HA 0.703 5.230 4.527 -0.000 0.000 0.375 158 F C 0.729 176.419 175.800 -0.184 0.000 1.190 158 F CA -1.367 56.519 58.000 -0.190 0.000 1.180 158 F CB 0.047 39.106 39.000 0.098 0.000 1.477 158 F HN 0.835 nan 8.300 nan 0.000 0.542 159 G N 3.140 111.820 108.800 -0.200 0.000 3.274 159 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.313 159 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.313 159 G C 0.931 175.587 174.900 -0.407 0.000 1.295 159 G CA 0.689 45.623 45.100 -0.277 0.000 1.004 159 G HN 0.701 nan 8.290 nan 0.000 0.614 160 N N -0.125 118.148 118.700 -0.711 0.000 2.336 160 N HA 0.267 5.007 4.740 -0.000 0.000 0.189 160 N C -0.587 174.509 175.510 -0.690 0.000 1.113 160 N CA 0.189 52.783 53.050 -0.760 0.000 0.858 160 N CB 0.290 38.215 38.487 -0.937 0.000 0.970 160 N HN 0.407 nan 8.380 nan 0.000 0.471 161 Y N -0.924 119.047 120.300 -0.547 0.000 2.534 161 Y HA 0.345 4.895 4.550 -0.000 0.000 0.345 161 Y C -0.289 175.380 175.900 -0.386 0.000 1.031 161 Y CA -1.257 56.505 58.100 -0.563 0.000 1.022 161 Y CB 1.421 39.333 38.460 -0.913 0.000 1.292 161 Y HN -0.318 nan 8.280 nan 0.000 0.459 162 T N 3.039 117.633 114.554 0.067 0.000 2.829 162 T HA 0.685 5.035 4.350 -0.000 0.000 0.280 162 T C -0.593 174.312 174.700 0.343 0.000 0.999 162 T CA -0.711 61.516 62.100 0.212 0.000 0.983 162 T CB 1.241 70.210 68.868 0.168 0.000 0.968 162 T HN 0.564 nan 8.240 nan 0.000 0.446 163 V N -0.058 120.154 119.914 0.497 0.000 2.914 163 V HA 1.099 5.218 4.120 -0.000 0.000 0.314 163 V C -0.096 176.184 176.094 0.310 0.000 1.084 163 V CA -0.594 61.913 62.300 0.346 0.000 0.963 163 V CB 1.627 33.677 31.823 0.378 0.000 1.025 163 V HN 1.110 nan 8.190 nan 0.000 0.432 164 G N 2.241 111.132 108.800 0.152 0.000 2.645 164 G HA2 0.812 4.772 3.960 -0.000 0.000 0.292 164 G HA3 0.812 4.772 3.960 -0.000 0.000 0.292 164 G C -1.674 173.302 174.900 0.125 0.000 1.415 164 G CA -0.235 45.044 45.100 0.298 0.000 0.785 164 G HN 1.907 nan 8.290 nan 0.000 0.483 165 L N -2.166 119.279 121.223 0.370 0.000 2.469 165 L HA 1.050 5.390 4.340 -0.000 0.000 0.256 165 L C -0.133 177.004 176.870 0.444 0.000 1.006 165 L CA -0.561 54.465 54.840 0.310 0.000 0.832 165 L CB 1.859 44.044 42.059 0.210 0.000 1.421 165 L HN 1.360 nan 8.230 nan 0.000 0.410 166 G N -0.096 108.947 108.800 0.405 0.000 2.692 166 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 166 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 166 G C -2.626 172.491 174.900 0.362 0.000 1.423 166 G CA -0.583 44.742 45.100 0.375 0.000 0.843 166 G HN 0.903 nan 8.290 nan 0.000 0.486 167 Y N 0.280 120.680 120.300 0.166 0.000 2.442 167 Y HA 0.644 5.194 4.550 -0.000 0.000 0.344 167 Y C -0.582 175.389 175.900 0.119 0.000 0.976 167 Y CA -0.813 57.369 58.100 0.137 0.000 1.040 167 Y CB 2.021 40.547 38.460 0.112 0.000 1.228 167 Y HN 0.533 nan 8.280 nan 0.000 0.451 168 E N 4.261 124.158 120.200 -0.505 0.000 2.293 168 E HA 0.420 4.770 4.350 -0.000 0.000 0.270 168 E C -1.713 174.549 176.600 -0.562 0.000 0.879 168 E CA -1.286 54.913 56.400 -0.334 0.000 0.756 168 E CB 2.699 32.327 29.700 -0.120 0.000 1.208 168 E HN 0.385 nan 8.360 nan 0.000 0.428 169 K N 2.531 122.755 120.400 -0.292 0.000 2.501 169 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 169 K C -1.940 174.611 176.600 -0.082 0.000 0.934 169 K CA -0.366 55.810 56.287 -0.184 0.000 0.797 169 K CB 1.152 33.630 32.500 -0.036 0.000 1.270 169 K HN 0.509 nan 8.250 nan 0.000 0.431 170 I N 3.750 124.276 120.570 -0.073 0.000 2.410 170 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 170 I C -0.793 175.299 176.117 -0.041 0.000 1.009 170 I CA -0.940 60.320 61.300 -0.067 0.000 1.111 170 I CB 1.785 39.718 38.000 -0.112 0.000 1.262 170 I HN 0.605 nan 8.210 nan 0.000 0.443 171 D N 4.337 124.724 120.400 -0.022 0.000 2.256 171 D HA 0.185 4.825 4.640 -0.000 0.000 0.250 171 D C -0.074 176.215 176.300 -0.017 0.000 1.093 171 D CA 0.057 54.052 54.000 -0.008 0.000 0.882 171 D CB 1.960 42.763 40.800 0.004 0.000 1.185 171 D HN 0.292 nan 8.370 nan 0.000 0.437 172 S N 1.536 117.229 115.700 -0.011 0.000 2.525 172 S HA 0.337 4.806 4.470 -0.000 0.000 0.278 172 S C -1.491 173.106 174.600 -0.006 0.000 1.234 172 S CA -1.398 56.794 58.200 -0.014 0.000 1.058 172 S CB 1.120 64.315 63.200 -0.008 0.000 0.983 172 S HN 0.244 nan 8.310 nan 0.000 0.495 173 P HA 0.173 nan 4.420 nan 0.000 0.231 173 P C -0.455 176.844 177.300 -0.001 0.000 1.168 173 P CA 0.641 63.738 63.100 -0.004 0.000 0.779 173 P CB 0.100 31.796 31.700 -0.007 0.000 0.844 174 D N -0.252 120.148 120.400 0.000 0.000 2.323 174 D HA 0.066 4.706 4.640 -0.000 0.000 0.242 174 D C 0.914 177.217 176.300 0.006 0.000 1.347 174 D CA -0.007 53.995 54.000 0.004 0.000 0.988 174 D CB 0.928 41.730 40.800 0.003 0.000 1.314 174 D HN -0.132 nan 8.370 nan 0.000 0.564 175 T N -0.311 114.248 114.554 0.008 0.000 3.051 175 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 175 T C 1.662 176.370 174.700 0.014 0.000 1.127 175 T CA 0.852 62.960 62.100 0.012 0.000 1.107 175 T CB 0.158 69.035 68.868 0.015 0.000 0.898 175 T HN 0.232 nan 8.240 nan 0.000 0.517 176 A N 0.691 123.518 122.820 0.012 0.000 2.119 176 A HA 0.405 4.725 4.320 -0.000 0.000 0.216 176 A C 2.187 179.780 177.584 0.014 0.000 1.152 176 A CA 0.503 52.547 52.037 0.013 0.000 0.708 176 A CB -0.482 18.525 19.000 0.011 0.000 0.805 176 A HN 0.568 nan 8.150 nan 0.000 0.460 177 L N -2.368 118.863 121.223 0.012 0.000 2.425 177 L HA 0.395 4.735 4.340 -0.000 0.000 0.215 177 L C 0.734 177.615 176.870 0.017 0.000 1.065 177 L CA 0.258 55.106 54.840 0.013 0.000 0.842 177 L CB 0.300 42.364 42.059 0.010 0.000 1.033 177 L HN 0.389 nan 8.230 nan 0.000 0.474 178 M N 0.071 119.680 119.600 0.015 0.000 2.238 178 M HA 0.477 4.956 4.480 -0.000 0.000 0.278 178 M C -0.886 175.422 176.300 0.014 0.000 1.040 178 M CA -0.455 54.854 55.300 0.016 0.000 0.969 178 M CB 2.123 34.725 32.600 0.003 0.000 1.694 178 M HN -0.029 nan 8.290 nan 0.000 0.472 179 A N 3.004 125.838 122.820 0.023 0.000 2.425 179 A HA 0.306 4.626 4.320 -0.000 0.000 0.242 179 A C -0.455 177.133 177.584 0.007 0.000 1.077 179 A CA -0.057 51.994 52.037 0.023 0.000 0.781 179 A CB 0.135 19.157 19.000 0.037 0.000 1.020 179 A HN 0.778 nan 8.150 nan 0.000 0.494 180 D N 0.793 121.199 120.400 0.010 0.000 2.400 180 D HA 0.348 4.988 4.640 -0.000 0.000 0.238 180 D C 0.115 176.413 176.300 -0.002 0.000 1.157 180 D CA 0.964 54.965 54.000 0.001 0.000 0.889 180 D CB 0.437 41.250 40.800 0.021 0.000 1.199 180 D HN 0.429 nan 8.370 nan 0.000 0.436 181 M N 1.053 120.633 119.600 -0.033 0.000 2.535 181 M HA 0.366 4.846 4.480 -0.000 0.000 0.314 181 M C -0.132 176.145 176.300 -0.038 0.000 1.153 181 M CA -0.749 54.527 55.300 -0.041 0.000 0.924 181 M CB 2.898 35.425 32.600 -0.122 0.000 1.710 181 M HN 0.334 nan 8.290 nan 0.000 0.451 182 E N 2.386 122.584 120.200 -0.003 0.000 2.390 182 E HA 0.543 4.893 4.350 -0.000 0.000 0.277 182 E C -2.124 174.484 176.600 0.013 0.000 0.939 182 E CA -0.598 55.762 56.400 -0.067 0.000 0.769 182 E CB 3.407 33.122 29.700 0.025 0.000 1.251 182 E HN 0.763 nan 8.360 nan 0.000 0.450 183 Q N 2.401 122.126 119.800 -0.124 0.000 2.353 183 Q HA 0.459 4.799 4.340 -0.000 0.000 0.275 183 Q C -2.208 173.790 176.000 -0.004 0.000 1.029 183 Q CA -0.859 54.970 55.803 0.042 0.000 0.848 183 Q CB 1.932 30.738 28.738 0.113 0.000 1.390 183 Q HN 0.540 nan 8.270 nan 0.000 0.401 184 L N 2.463 123.777 121.223 0.151 0.000 2.341 184 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 184 L C -1.523 175.475 176.870 0.213 0.000 1.005 184 L CA 0.180 55.172 54.840 0.254 0.000 0.818 184 L CB 1.927 44.165 42.059 0.297 0.000 1.259 184 L HN 0.700 nan 8.230 nan 0.000 0.418 185 E N 4.979 125.324 120.200 0.241 0.000 2.266 185 E HA 0.704 5.054 4.350 -0.000 0.000 0.268 185 E C -1.501 175.214 176.600 0.191 0.000 0.879 185 E CA -0.505 56.031 56.400 0.226 0.000 0.762 185 E CB 2.390 32.240 29.700 0.249 0.000 1.199 185 E HN 0.463 nan 8.360 nan 0.000 0.422 186 L N 1.494 122.805 121.223 0.147 0.000 2.386 186 L HA 0.928 5.268 4.340 -0.000 0.000 0.271 186 L C -0.742 176.097 176.870 -0.052 0.000 0.993 186 L CA -0.906 53.959 54.840 0.042 0.000 0.819 186 L CB 1.941 44.059 42.059 0.098 0.000 1.294 186 L HN 0.651 nan 8.230 nan 0.000 0.414 187 A N 2.214 124.873 122.820 -0.268 0.000 2.572 187 A HA 0.979 5.299 4.320 -0.000 0.000 0.295 187 A C -1.498 175.979 177.584 -0.178 0.000 1.072 187 A CA -0.414 51.457 52.037 -0.277 0.000 0.691 187 A CB 2.076 20.644 19.000 -0.720 0.000 1.291 187 A HN 0.801 nan 8.150 nan 0.000 0.404 188 A N 1.077 123.867 122.820 -0.049 0.000 2.402 188 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 188 A C -1.268 176.330 177.584 0.025 0.000 1.051 188 A CA -0.214 51.831 52.037 0.013 0.000 0.716 188 A CB 0.518 19.523 19.000 0.009 0.000 1.223 188 A HN 0.778 nan 8.150 nan 0.000 0.425 189 I N 1.699 122.299 120.570 0.050 0.000 2.433 189 I HA 0.690 4.860 4.170 -0.000 0.000 0.292 189 I C 0.379 176.486 176.117 -0.017 0.000 1.001 189 I CA -0.178 61.144 61.300 0.036 0.000 1.119 189 I CB 2.232 40.280 38.000 0.081 0.000 1.289 189 I HN 0.756 nan 8.210 nan 0.000 0.438 190 A N 6.333 129.094 122.820 -0.099 0.000 2.374 190 A HA 0.829 5.148 4.320 -0.000 0.000 0.305 190 A C -1.053 176.270 177.584 -0.435 0.000 1.053 190 A CA -0.831 51.061 52.037 -0.242 0.000 0.726 190 A CB 1.201 19.949 19.000 -0.419 0.000 1.229 190 A HN 0.500 nan 8.150 nan 0.000 0.431 191 K N 1.783 121.900 120.400 -0.473 0.000 2.244 191 K HA 0.654 4.974 4.320 -0.000 0.000 0.260 191 K C -1.792 174.563 176.600 -0.409 0.000 0.951 191 K CA -0.289 55.797 56.287 -0.335 0.000 0.826 191 K CB 1.256 33.662 32.500 -0.156 0.000 1.108 191 K HN 0.409 nan 8.250 nan 0.000 0.433 192 F N 1.169 121.141 119.950 0.037 0.000 2.686 192 F HA 0.337 4.864 4.527 0.000 0.000 0.365 192 F C 1.154 176.966 175.800 0.020 0.000 1.196 192 F CA -0.028 57.990 58.000 0.030 0.000 1.198 192 F CB 1.202 40.231 39.000 0.047 0.000 1.454 192 F HN 0.991 nan 8.300 nan 0.000 0.539 193 G N 1.869 110.757 108.800 0.147 0.000 2.552 193 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.267 193 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.267 193 G C 0.709 175.655 174.900 0.076 0.000 1.174 193 G CA 0.034 45.193 45.100 0.099 0.000 0.955 193 G HN 1.026 nan 8.290 nan 0.000 0.546 194 A N 0.242 123.112 122.820 0.084 0.000 2.532 194 A HA 0.649 4.968 4.320 -0.000 0.000 0.273 194 A C 0.711 178.338 177.584 0.071 0.000 1.342 194 A CA 1.620 53.695 52.037 0.063 0.000 0.929 194 A CB -0.155 18.884 19.000 0.065 0.000 1.051 194 A HN 1.192 nan 8.150 nan 0.000 0.521 195 T N 1.247 115.865 114.554 0.106 0.000 2.841 195 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 195 T C -0.728 174.032 174.700 0.100 0.000 1.000 195 T CA -0.683 61.488 62.100 0.120 0.000 0.977 195 T CB 1.146 70.129 68.868 0.192 0.000 0.979 195 T HN 0.388 nan 8.240 nan 0.000 0.446 196 N N 1.480 120.219 118.700 0.065 0.000 2.225 196 N HA 0.616 5.356 4.740 -0.000 0.000 0.298 196 N C -1.514 174.034 175.510 0.064 0.000 1.076 196 N CA -0.491 52.581 53.050 0.035 0.000 0.792 196 N CB 2.784 41.291 38.487 0.034 0.000 1.498 196 N HN 0.248 nan 8.380 nan 0.000 0.474 197 V N 1.556 121.500 119.914 0.051 0.000 2.577 197 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 197 V C -0.350 175.783 176.094 0.065 0.000 1.042 197 V CA -0.623 61.727 62.300 0.083 0.000 0.872 197 V CB 2.255 34.159 31.823 0.135 0.000 0.998 197 V HN 0.580 nan 8.190 nan 0.000 0.423 198 K N 3.205 123.663 120.400 0.098 0.000 2.443 198 K HA 0.880 5.200 4.320 -0.000 0.000 0.252 198 K C -1.057 175.624 176.600 0.135 0.000 0.933 198 K CA -0.373 55.981 56.287 0.112 0.000 0.792 198 K CB 2.157 34.743 32.500 0.142 0.000 1.185 198 K HN 0.860 nan 8.250 nan 0.000 0.425 199 A N 2.811 125.707 122.820 0.126 0.000 2.498 199 A HA 0.760 5.080 4.320 -0.000 0.000 0.298 199 A C -1.917 175.774 177.584 0.177 0.000 1.075 199 A CA -0.707 51.402 52.037 0.119 0.000 0.714 199 A CB 0.875 19.906 19.000 0.052 0.000 1.299 199 A HN 0.739 nan 8.150 nan 0.000 0.407 200 Y N -1.623 118.718 120.300 0.068 0.000 2.625 200 Y HA 0.779 5.330 4.550 0.000 0.000 0.338 200 Y C -1.508 174.496 175.900 0.174 0.000 1.123 200 Y CA -1.766 56.370 58.100 0.060 0.000 1.046 200 Y CB 1.156 39.620 38.460 0.006 0.000 1.299 200 Y HN 0.819 nan 8.280 nan 0.000 0.464 201 Y N 1.421 121.798 120.300 0.128 0.000 2.396 201 Y HA 0.836 5.386 4.550 -0.000 0.000 0.332 201 Y C -1.369 174.656 175.900 0.208 0.000 1.034 201 Y CA -0.902 57.252 58.100 0.090 0.000 1.057 201 Y CB 1.585 40.051 38.460 0.012 0.000 1.220 201 Y HN 1.121 nan 8.280 nan 0.000 0.440 202 A N 4.453 127.150 122.820 -0.205 0.000 2.413 202 A HA 0.763 5.083 4.320 -0.000 0.000 0.307 202 A C -1.624 175.754 177.584 -0.343 0.000 1.087 202 A CA -0.331 51.669 52.037 -0.061 0.000 0.750 202 A CB 1.421 20.462 19.000 0.069 0.000 1.296 202 A HN 0.832 nan 8.150 nan 0.000 0.423 203 D N -0.778 119.527 120.400 -0.160 0.000 2.602 203 D HA 0.743 5.383 4.640 -0.000 0.000 0.236 203 D C -0.030 176.163 176.300 -0.178 0.000 1.209 203 D CA 0.258 54.086 54.000 -0.287 0.000 0.831 203 D CB 1.356 42.130 40.800 -0.045 0.000 1.478 203 D HN 1.280 nan 8.370 nan 0.000 0.438 204 G N 0.379 109.034 108.800 -0.242 0.000 2.552 204 G HA2 0.502 4.462 3.960 -0.000 0.000 0.137 204 G HA3 0.502 4.462 3.960 -0.000 0.000 0.137 204 G C -1.683 173.411 174.900 0.324 0.000 1.135 204 G CA -0.180 45.004 45.100 0.140 0.000 1.047 204 G HN 0.921 nan 8.290 nan 0.000 0.501 205 E N -0.560 119.875 120.200 0.392 0.000 2.352 205 E HA 0.732 5.082 4.350 -0.000 0.000 0.280 205 E C -1.309 175.364 176.600 0.121 0.000 0.930 205 E CA -0.816 55.749 56.400 0.274 0.000 0.765 205 E CB 1.984 31.785 29.700 0.168 0.000 1.219 205 E HN 0.543 nan 8.360 nan 0.000 0.434 206 L N 1.373 122.634 121.223 0.064 0.000 2.319 206 L HA 0.540 4.880 4.340 -0.000 0.000 0.267 206 L C -0.399 176.533 176.870 0.104 0.000 1.011 206 L CA -1.452 53.416 54.840 0.046 0.000 0.818 206 L CB 1.935 44.019 42.059 0.042 0.000 1.316 206 L HN 0.761 nan 8.230 nan 0.000 0.432 207 D N 0.672 121.151 120.400 0.131 0.000 2.390 207 D HA 0.029 4.669 4.640 -0.000 0.000 0.249 207 D C 1.253 177.639 176.300 0.144 0.000 1.144 207 D CA -0.051 54.020 54.000 0.119 0.000 0.880 207 D CB 1.052 41.914 40.800 0.103 0.000 1.182 207 D HN 0.438 nan 8.370 nan 0.000 0.451 208 R N 2.929 123.483 120.500 0.090 0.000 2.112 208 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 208 R C 0.633 176.968 176.300 0.058 0.000 1.137 208 R CA 2.106 58.244 56.100 0.065 0.000 0.944 208 R CB -0.173 30.154 30.300 0.046 0.000 0.857 208 R HN 0.614 nan 8.270 nan 0.000 0.435 209 D N -0.441 119.999 120.400 0.068 0.000 2.234 209 D HA -0.117 4.522 4.640 -0.000 0.000 0.205 209 D C 1.568 177.911 176.300 0.070 0.000 0.962 209 D CA 0.679 54.711 54.000 0.053 0.000 0.855 209 D CB -0.282 40.548 40.800 0.049 0.000 0.951 209 D HN 0.241 nan 8.370 nan 0.000 0.500 210 F N 2.282 122.229 119.950 -0.005 0.000 2.102 210 F HA -0.158 4.368 4.527 -0.000 0.000 0.298 210 F C 2.175 177.971 175.800 -0.007 0.000 1.105 210 F CA 1.598 59.587 58.000 -0.018 0.000 1.239 210 F CB -0.427 38.553 39.000 -0.034 0.000 0.991 210 F HN -0.062 nan 8.300 nan 0.000 0.474 211 A N 0.796 123.476 122.820 -0.234 0.000 1.940 211 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 211 A C 2.357 179.884 177.584 -0.096 0.000 1.176 211 A CA 1.848 53.732 52.037 -0.254 0.000 0.631 211 A CB -0.745 18.243 19.000 -0.020 0.000 0.814 211 A HN 0.514 nan 8.150 nan 0.000 0.446 212 R N -0.665 119.813 120.500 -0.037 0.000 2.075 212 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 212 R C 2.474 178.765 176.300 -0.016 0.000 1.126 212 R CA 1.102 57.210 56.100 0.013 0.000 0.963 212 R CB -0.448 29.853 30.300 0.002 0.000 0.858 212 R HN 0.494 nan 8.270 nan 0.000 0.435 213 A N 0.846 123.611 122.820 -0.091 0.000 1.972 213 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 213 A C 2.331 179.795 177.584 -0.200 0.000 1.169 213 A CA 1.189 53.160 52.037 -0.111 0.000 0.635 213 A CB -0.512 18.431 19.000 -0.095 0.000 0.810 213 A HN 0.108 nan 8.150 nan 0.000 0.446 214 V N -1.448 118.241 119.914 -0.376 0.000 2.282 214 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 214 V C 1.955 177.746 176.094 -0.505 0.000 1.057 214 V CA 2.086 64.077 62.300 -0.516 0.000 1.032 214 V CB -0.802 30.590 31.823 -0.718 0.000 0.645 214 V HN 0.618 nan 8.190 nan 0.000 0.447 215 F N -0.614 119.218 119.950 -0.197 0.000 2.692 215 F HA 0.247 4.775 4.527 0.000 0.000 0.303 215 F C 1.076 176.808 175.800 -0.113 0.000 1.114 215 F CA 0.416 58.331 58.000 -0.142 0.000 1.361 215 F CB -0.127 38.803 39.000 -0.116 0.000 1.063 215 F HN 0.148 nan 8.300 nan 0.000 0.550 216 D N 1.165 121.566 120.400 0.003 0.000 2.835 216 D HA -0.191 4.449 4.640 -0.000 0.000 0.230 216 D C -0.605 175.698 176.300 0.005 0.000 1.130 216 D CA 0.461 54.451 54.000 -0.016 0.000 0.738 216 D CB -1.176 39.604 40.800 -0.033 0.000 1.090 216 D HN 0.181 nan 8.370 nan 0.000 0.433 217 L N 0.625 121.857 121.223 0.016 0.000 2.317 217 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 217 L C 1.291 178.160 176.870 -0.001 0.000 1.024 217 L CA -0.762 54.084 54.840 0.009 0.000 0.810 217 L CB 1.632 43.699 42.059 0.013 0.000 1.240 217 L HN 0.050 nan 8.230 nan 0.000 0.427 218 T N 0.494 115.046 114.554 -0.003 0.000 2.906 218 T HA 0.183 4.533 4.350 -0.000 0.000 0.320 218 T C -2.221 172.479 174.700 -0.000 0.000 1.088 218 T CA -1.080 61.018 62.100 -0.003 0.000 1.120 218 T CB 0.220 69.086 68.868 -0.003 0.000 1.000 218 T HN 0.369 nan 8.240 nan 0.000 0.550 219 P HA 0.349 nan 4.420 nan 0.000 0.276 219 P C -0.337 176.967 177.300 0.006 0.000 1.261 219 P CA -0.692 62.413 63.100 0.007 0.000 0.800 219 P CB 0.723 32.431 31.700 0.013 0.000 1.066 220 V N -2.151 117.768 119.914 0.008 0.000 2.427 220 V HA 0.651 4.771 4.120 -0.000 0.000 0.286 220 V C 0.484 176.583 176.094 0.008 0.000 1.034 220 V CA -0.970 61.334 62.300 0.006 0.000 0.893 220 V CB 0.478 32.304 31.823 0.006 0.000 0.982 220 V HN 0.638 nan 8.190 nan 0.000 0.452 221 A N 4.298 127.122 122.820 0.007 0.000 2.993 221 A HA 0.722 5.042 4.320 -0.000 0.000 0.281 221 A C 0.691 178.279 177.584 0.008 0.000 1.847 221 A CA 0.599 52.640 52.037 0.007 0.000 1.470 221 A CB -1.403 17.601 19.000 0.005 0.000 1.028 221 A HN 2.141 nan 8.150 nan 0.000 0.604 222 A N 0.627 123.453 122.820 0.010 0.000 2.602 222 A HA 0.853 5.173 4.320 -0.000 0.000 0.290 222 A C 0.185 177.777 177.584 0.014 0.000 1.114 222 A CA -0.158 51.886 52.037 0.011 0.000 0.683 222 A CB 0.173 19.180 19.000 0.011 0.000 1.281 222 A HN 1.906 nan 8.150 nan 0.000 0.416 223 A N -0.005 122.824 122.820 0.014 0.000 2.429 223 A HA 0.586 4.906 4.320 -0.000 0.000 0.242 223 A C 0.825 178.421 177.584 0.019 0.000 1.088 223 A CA 0.417 52.463 52.037 0.015 0.000 0.784 223 A CB -0.334 18.674 19.000 0.014 0.000 1.038 223 A HN 2.427 nan 8.150 nan 0.000 0.501 224 A N 0.741 123.574 122.820 0.022 0.000 2.425 224 A HA 0.563 4.883 4.320 -0.000 0.000 0.249 224 A C 0.670 178.272 177.584 0.029 0.000 1.084 224 A CA 0.519 52.572 52.037 0.027 0.000 0.781 224 A CB -0.341 18.675 19.000 0.028 0.000 1.019 224 A HN 1.644 nan 8.150 nan 0.000 0.490 225 T N -0.768 113.807 114.554 0.035 0.000 2.893 225 T HA 0.737 5.087 4.350 -0.000 0.000 0.291 225 T C -0.292 174.437 174.700 0.048 0.000 1.028 225 T CA -0.090 62.033 62.100 0.037 0.000 0.995 225 T CB 1.695 70.583 68.868 0.033 0.000 1.051 225 T HN 1.465 nan 8.240 nan 0.000 0.470 226 A N 2.178 125.029 122.820 0.052 0.000 2.301 226 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 226 A C 0.450 178.077 177.584 0.070 0.000 1.185 226 A CA -0.718 51.358 52.037 0.064 0.000 0.830 226 A CB 0.164 19.203 19.000 0.066 0.000 1.112 226 A HN 1.520 nan 8.150 nan 0.000 0.508 227 V N 0.075 120.037 119.914 0.081 0.000 2.732 227 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 227 V C -0.632 175.537 176.094 0.125 0.000 1.053 227 V CA -1.139 61.212 62.300 0.085 0.000 0.957 227 V CB 1.527 33.392 31.823 0.071 0.000 1.018 227 V HN 0.719 nan 8.190 nan 0.000 0.452 228 D N 2.645 123.125 120.400 0.134 0.000 2.264 228 D HA 0.523 5.163 4.640 -0.000 0.000 0.249 228 D C -0.205 176.237 176.300 0.238 0.000 1.070 228 D CA 0.331 54.440 54.000 0.181 0.000 0.912 228 D CB 0.756 41.630 40.800 0.124 0.000 1.193 228 D HN 1.008 nan 8.370 nan 0.000 0.427 229 H N -1.653 117.465 119.070 0.081 0.000 2.985 229 H HA 0.611 5.167 4.556 -0.000 0.000 0.360 229 H C -1.022 174.344 175.328 0.065 0.000 1.221 229 H CA -0.971 55.124 56.048 0.078 0.000 1.121 229 H CB 2.061 31.876 29.762 0.089 0.000 1.854 229 H HN 0.406 nan 8.280 nan 0.000 0.551 230 K N 1.378 121.722 120.400 -0.093 0.000 2.523 230 K HA 0.798 5.117 4.320 -0.000 0.000 0.257 230 K C -1.884 174.629 176.600 -0.144 0.000 0.932 230 K CA -0.903 55.234 56.287 -0.251 0.000 0.812 230 K CB 2.876 35.334 32.500 -0.070 0.000 1.326 230 K HN 0.742 nan 8.250 nan 0.000 0.433 231 A N 2.325 125.010 122.820 -0.225 0.000 2.413 231 A HA 0.848 5.168 4.320 -0.000 0.000 0.307 231 A C -1.753 175.687 177.584 -0.239 0.000 1.087 231 A CA -0.784 51.181 52.037 -0.120 0.000 0.750 231 A CB 0.840 19.916 19.000 0.127 0.000 1.296 231 A HN 0.869 nan 8.150 nan 0.000 0.423 232 Y N -1.673 118.437 120.300 -0.317 0.000 2.677 232 Y HA 0.829 5.379 4.550 -0.000 0.000 0.334 232 Y C -0.078 175.364 175.900 -0.762 0.000 1.196 232 Y CA -0.681 56.995 58.100 -0.707 0.000 1.059 232 Y CB 0.661 38.946 38.460 -0.292 0.000 1.315 232 Y HN 1.593 nan 8.280 nan 0.000 0.455 233 G N 0.269 108.641 108.800 -0.713 0.000 2.451 233 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 233 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 233 G C -2.809 172.037 174.900 -0.090 0.000 1.427 233 G CA -0.549 44.377 45.100 -0.290 0.000 0.792 233 G HN 1.286 nan 8.290 nan 0.000 0.498 234 L N 0.369 121.634 121.223 0.071 0.000 2.513 234 L HA 0.829 5.169 4.340 -0.000 0.000 0.261 234 L C -0.446 176.535 176.870 0.184 0.000 0.945 234 L CA -0.235 54.674 54.840 0.116 0.000 0.848 234 L CB 2.277 44.381 42.059 0.075 0.000 1.334 234 L HN 1.191 nan 8.230 nan 0.000 0.407 235 S N 2.934 118.749 115.700 0.192 0.000 2.568 235 S HA 0.937 5.407 4.470 -0.000 0.000 0.293 235 S C -1.150 173.533 174.600 0.138 0.000 1.089 235 S CA -0.753 57.580 58.200 0.221 0.000 0.945 235 S CB 2.071 65.451 63.200 0.300 0.000 1.077 235 S HN 0.543 nan 8.310 nan 0.000 0.485 236 V N 2.800 122.767 119.914 0.088 0.000 2.577 236 V HA 0.620 4.740 4.120 -0.000 0.000 0.303 236 V C -1.321 174.722 176.094 -0.084 0.000 1.042 236 V CA -0.584 61.736 62.300 0.034 0.000 0.872 236 V CB 1.634 33.479 31.823 0.036 0.000 0.998 236 V HN 1.102 nan 8.190 nan 0.000 0.423 237 D N 2.801 123.126 120.400 -0.124 0.000 2.732 237 D HA 0.700 5.340 4.640 -0.000 0.000 0.229 237 D C -1.055 175.173 176.300 -0.120 0.000 1.152 237 D CA -0.546 53.276 54.000 -0.296 0.000 0.854 237 D CB 2.461 42.913 40.800 -0.579 0.000 1.590 237 D HN 0.446 nan 8.370 nan 0.000 0.468 238 S N 0.177 115.804 115.700 -0.122 0.000 2.546 238 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 238 S C -0.728 173.790 174.600 -0.138 0.000 1.121 238 S CA -0.821 57.360 58.200 -0.031 0.000 0.887 238 S CB 1.833 65.099 63.200 0.109 0.000 1.094 238 S HN 0.488 nan 8.310 nan 0.000 0.474 239 T N 3.007 117.512 114.554 -0.082 0.000 2.770 239 T HA 0.573 4.923 4.350 -0.000 0.000 0.283 239 T C -1.000 173.680 174.700 -0.033 0.000 0.988 239 T CA -0.458 61.535 62.100 -0.178 0.000 0.957 239 T CB -0.183 68.632 68.868 -0.088 0.000 0.930 239 T HN 0.509 nan 8.240 nan 0.000 0.443 240 F N 1.317 121.281 119.950 0.024 0.000 2.359 240 F HA 0.715 5.242 4.527 0.001 0.000 0.369 240 F C 1.007 176.828 175.800 0.035 0.000 1.084 240 F CA -0.940 57.076 58.000 0.027 0.000 1.096 240 F CB 0.233 39.252 39.000 0.031 0.000 1.335 240 F HN 0.843 nan 8.300 nan 0.000 0.457 241 G N 2.328 111.220 108.800 0.153 0.000 2.652 241 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.278 241 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.278 241 G C 0.788 175.684 174.900 -0.006 0.000 1.263 241 G CA 0.462 45.615 45.100 0.089 0.000 0.966 241 G HN 1.329 nan 8.290 nan 0.000 0.544 242 A N -0.183 122.618 122.820 -0.032 0.000 2.348 242 A HA 0.629 4.949 4.320 -0.000 0.000 0.224 242 A C 0.907 178.356 177.584 -0.226 0.000 1.227 242 A CA 1.718 53.625 52.037 -0.217 0.000 0.885 242 A CB 0.167 18.885 19.000 -0.471 0.000 0.933 242 A HN 1.205 nan 8.150 nan 0.000 0.506 243 T N 1.195 115.684 114.554 -0.108 0.000 2.771 243 T HA 0.485 4.834 4.350 -0.000 0.000 0.281 243 T C -0.372 174.012 174.700 -0.527 0.000 0.982 243 T CA -0.074 61.921 62.100 -0.174 0.000 0.978 243 T CB 1.410 70.256 68.868 -0.038 0.000 0.930 243 T HN 0.108 nan 8.240 nan 0.000 0.447 244 T N 2.936 117.295 114.554 -0.326 0.000 2.824 244 T HA 0.620 4.969 4.350 -0.000 0.000 0.280 244 T C -0.343 174.198 174.700 -0.264 0.000 0.995 244 T CA -0.522 61.385 62.100 -0.322 0.000 1.009 244 T CB 1.291 70.096 68.868 -0.106 0.000 0.955 244 T HN 0.325 nan 8.240 nan 0.000 0.452 245 V N 1.874 121.607 119.914 -0.301 0.000 2.735 245 V HA 0.956 5.076 4.120 -0.000 0.000 0.310 245 V C 0.330 176.252 176.094 -0.288 0.000 1.061 245 V CA -0.367 61.843 62.300 -0.150 0.000 0.913 245 V CB 2.036 33.842 31.823 -0.028 0.000 1.005 245 V HN 1.127 nan 8.190 nan 0.000 0.428 246 G N 1.613 110.209 108.800 -0.340 0.000 2.576 246 G HA2 0.789 4.749 3.960 -0.000 0.000 0.290 246 G HA3 0.789 4.749 3.960 -0.000 0.000 0.290 246 G C -0.752 174.084 174.900 -0.107 0.000 1.442 246 G CA 0.105 44.841 45.100 -0.607 0.000 0.792 246 G HN 1.204 nan 8.290 nan 0.000 0.491 247 G N -1.588 107.244 108.800 0.053 0.000 2.550 247 G HA2 0.863 4.823 3.960 -0.000 0.000 0.293 247 G HA3 0.863 4.823 3.960 -0.000 0.000 0.293 247 G C -1.603 173.466 174.900 0.283 0.000 1.402 247 G CA 0.082 45.305 45.100 0.204 0.000 0.784 247 G HN 1.877 nan 8.290 nan 0.000 0.482 248 Y N -2.763 117.635 120.300 0.163 0.000 2.670 248 Y HA 0.840 5.390 4.550 -0.000 0.000 0.334 248 Y C -1.428 174.531 175.900 0.097 0.000 1.185 248 Y CA -1.678 56.496 58.100 0.124 0.000 1.053 248 Y CB 1.729 40.274 38.460 0.141 0.000 1.298 248 Y HN 1.053 nan 8.280 nan 0.000 0.459 249 V N 1.903 121.929 119.914 0.187 0.000 2.851 249 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 249 V C -1.882 174.216 176.094 0.007 0.000 1.129 249 V CA -0.369 61.974 62.300 0.072 0.000 0.932 249 V CB 2.173 34.017 31.823 0.034 0.000 1.024 249 V HN 0.999 nan 8.190 nan 0.000 0.426 250 Q N 4.371 124.032 119.800 -0.231 0.000 2.456 250 Q HA 0.804 5.144 4.340 -0.000 0.000 0.284 250 Q C -1.468 174.224 176.000 -0.513 0.000 1.061 250 Q CA -0.888 54.663 55.803 -0.419 0.000 0.799 250 Q CB 2.938 31.325 28.738 -0.585 0.000 1.445 250 Q HN 1.039 nan 8.270 nan 0.000 0.411 251 V N -0.624 118.999 119.914 -0.484 0.000 2.925 251 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 251 V C -1.969 173.986 176.094 -0.232 0.000 1.104 251 V CA -0.850 61.251 62.300 -0.332 0.000 0.954 251 V CB 2.055 33.601 31.823 -0.462 0.000 1.022 251 V HN 0.677 nan 8.190 nan 0.000 0.427 252 L N 3.680 124.942 121.223 0.065 0.000 2.349 252 L HA 0.815 5.155 4.340 -0.000 0.000 0.278 252 L C -1.186 175.777 176.870 0.154 0.000 0.996 252 L CA 0.221 55.142 54.840 0.135 0.000 0.825 252 L CB 1.531 43.731 42.059 0.236 0.000 1.243 252 L HN 0.826 nan 8.230 nan 0.000 0.412 253 D N 6.565 127.029 120.400 0.107 0.000 2.462 253 D HA 0.431 5.071 4.640 -0.000 0.000 0.245 253 D C -0.437 175.947 176.300 0.139 0.000 1.122 253 D CA 0.182 54.245 54.000 0.105 0.000 0.864 253 D CB 1.660 42.512 40.800 0.086 0.000 1.098 253 D HN 0.404 nan 8.370 nan 0.000 0.541 254 I N 1.629 122.276 120.570 0.128 0.000 2.330 254 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 254 I C 0.526 176.670 176.117 0.045 0.000 1.001 254 I CA -0.974 60.408 61.300 0.136 0.000 1.193 254 I CB 1.321 39.412 38.000 0.151 0.000 1.345 254 I HN 0.215 nan 8.210 nan 0.000 0.461 255 D N 4.285 124.728 120.400 0.072 0.000 2.443 255 D HA 0.026 4.666 4.640 -0.000 0.000 0.239 255 D C 1.226 177.533 176.300 0.012 0.000 1.136 255 D CA 0.732 54.756 54.000 0.040 0.000 0.879 255 D CB 0.813 41.651 40.800 0.063 0.000 1.195 255 D HN 0.887 nan 8.370 nan 0.000 0.443 256 T N 0.175 114.724 114.554 -0.009 0.000 8.089 256 T HA -0.319 4.031 4.350 -0.000 0.000 0.315 256 T C 0.917 175.584 174.700 -0.055 0.000 2.025 256 T CA 1.703 63.790 62.100 -0.022 0.000 3.021 256 T CB -2.212 66.654 68.868 -0.003 0.000 2.356 256 T HN 0.526 nan 8.240 nan 0.000 1.220 257 I N -0.303 120.211 120.570 -0.093 0.000 3.534 257 I HA 0.486 4.656 4.170 -0.000 0.000 0.251 257 I C 0.668 176.581 176.117 -0.340 0.000 1.136 257 I CA 0.152 61.351 61.300 -0.168 0.000 1.475 257 I CB 0.576 38.503 38.000 -0.122 0.000 1.526 257 I HN 0.297 nan 8.210 nan 0.000 0.454 258 D N -0.798 119.295 120.400 -0.511 0.000 2.808 258 D HA 0.246 4.886 4.640 -0.000 0.000 0.294 258 D C -2.177 173.800 176.300 -0.538 0.000 1.278 258 D CA -0.408 53.188 54.000 -0.674 0.000 0.756 258 D CB 1.828 41.886 40.800 -1.238 0.000 1.271 258 D HN -0.119 nan 8.370 nan 0.000 0.425 259 D N -0.055 120.175 120.400 -0.284 0.000 2.819 259 D HA 0.586 5.226 4.640 -0.000 0.000 0.232 259 D C -1.128 175.247 176.300 0.125 0.000 1.160 259 D CA -0.331 53.665 54.000 -0.006 0.000 0.858 259 D CB 2.467 43.275 40.800 0.012 0.000 1.610 259 D HN 0.082 nan 8.370 nan 0.000 0.481 260 V N 0.964 121.036 119.914 0.264 0.000 2.808 260 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 260 V C -1.151 175.107 176.094 0.273 0.000 1.099 260 V CA -0.230 62.238 62.300 0.281 0.000 0.920 260 V CB 2.290 34.329 31.823 0.361 0.000 1.014 260 V HN 0.581 nan 8.190 nan 0.000 0.425 261 T N 7.124 121.819 114.554 0.235 0.000 2.771 261 T HA 0.712 5.062 4.350 -0.000 0.000 0.281 261 T C -1.239 173.629 174.700 0.280 0.000 0.982 261 T CA -0.041 62.185 62.100 0.211 0.000 0.978 261 T CB 0.721 69.693 68.868 0.173 0.000 0.930 261 T HN 0.712 nan 8.240 nan 0.000 0.447 262 Y N 1.450 121.771 120.300 0.036 0.000 2.536 262 Y HA 0.819 5.368 4.550 -0.001 0.000 0.347 262 Y C -0.830 175.059 175.900 -0.018 0.000 1.000 262 Y CA -2.297 55.723 58.100 -0.133 0.000 1.051 262 Y CB 0.817 39.231 38.460 -0.077 0.000 1.259 262 Y HN 0.740 nan 8.280 nan 0.000 0.468 263 Y N -1.034 119.268 120.300 0.003 0.000 2.744 263 Y HA 0.998 5.548 4.550 -0.000 0.000 0.330 263 Y C -0.605 175.001 175.900 -0.489 0.000 1.263 263 Y CA -1.908 55.979 58.100 -0.356 0.000 1.065 263 Y CB 1.367 39.679 38.460 -0.247 0.000 1.306 263 Y HN 1.054 nan 8.280 nan 0.000 0.459 264 G N 0.688 109.165 108.800 -0.537 0.000 2.579 264 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 264 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 264 G C -2.878 171.931 174.900 -0.153 0.000 1.484 264 G CA -0.825 44.098 45.100 -0.294 0.000 0.813 264 G HN 0.777 nan 8.290 nan 0.000 0.515 265 L N 1.005 122.253 121.223 0.042 0.000 2.438 265 L HA 0.878 5.218 4.340 -0.000 0.000 0.270 265 L C 0.039 177.010 176.870 0.169 0.000 0.972 265 L CA -0.113 54.787 54.840 0.099 0.000 0.831 265 L CB 1.260 43.360 42.059 0.068 0.000 1.273 265 L HN 1.133 nan 8.230 nan 0.000 0.405 266 G N 2.747 111.699 108.800 0.253 0.000 2.725 266 G HA2 0.885 4.845 3.960 -0.000 0.000 0.288 266 G HA3 0.885 4.845 3.960 -0.000 0.000 0.288 266 G C -1.926 173.132 174.900 0.263 0.000 1.399 266 G CA -0.089 45.172 45.100 0.267 0.000 0.859 266 G HN 0.926 nan 8.290 nan 0.000 0.479 267 A N -0.493 122.456 122.820 0.215 0.000 2.572 267 A HA 0.897 5.217 4.320 -0.000 0.000 0.295 267 A C -0.545 177.130 177.584 0.151 0.000 1.072 267 A CA -0.465 51.667 52.037 0.158 0.000 0.691 267 A CB 1.637 20.705 19.000 0.113 0.000 1.291 267 A HN 1.335 nan 8.150 nan 0.000 0.404 268 S N -0.198 115.574 115.700 0.121 0.000 2.570 268 S HA 0.711 5.181 4.470 -0.000 0.000 0.286 268 S C -1.629 173.049 174.600 0.129 0.000 1.099 268 S CA -0.394 57.872 58.200 0.109 0.000 0.913 268 S CB 1.488 64.730 63.200 0.069 0.000 1.085 268 S HN 0.813 nan 8.310 nan 0.000 0.480 269 Y N 1.810 122.110 120.300 -0.001 0.000 2.338 269 Y HA 0.393 4.944 4.550 0.001 0.000 0.333 269 Y C -0.992 174.907 175.900 -0.003 0.000 0.968 269 Y CA -0.981 57.115 58.100 -0.006 0.000 1.123 269 Y CB 1.070 39.533 38.460 0.005 0.000 1.165 269 Y HN 0.631 nan 8.280 nan 0.000 0.452 270 D N 5.994 126.046 120.400 -0.580 0.000 2.336 270 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 270 D C 0.513 176.601 176.300 -0.353 0.000 1.213 270 D CA 0.286 54.071 54.000 -0.357 0.000 0.870 270 D CB 0.925 41.553 40.800 -0.286 0.000 1.076 270 D HN 0.828 nan 8.370 nan 0.000 0.483 271 L N 3.066 124.218 121.223 -0.119 0.000 2.599 271 L HA 0.218 4.558 4.340 -0.000 0.000 0.230 271 L C 1.378 178.222 176.870 -0.043 0.000 1.141 271 L CA 0.212 55.035 54.840 -0.029 0.000 0.877 271 L CB -0.792 41.304 42.059 0.061 0.000 1.009 271 L HN 0.623 nan 8.230 nan 0.000 0.447 272 G N -0.576 108.179 108.800 -0.075 0.000 2.731 272 G HA2 0.093 4.053 3.960 -0.000 0.000 0.686 272 G HA3 0.093 4.053 3.960 -0.000 0.000 0.686 272 G C 0.579 175.452 174.900 -0.046 0.000 1.395 272 G CA -0.353 44.710 45.100 -0.061 0.000 0.870 272 G HN 0.553 nan 8.290 nan 0.000 0.591 273 G N -0.986 107.785 108.800 -0.049 0.000 2.195 273 G HA2 0.404 4.364 3.960 -0.000 0.000 0.246 273 G HA3 0.404 4.364 3.960 -0.000 0.000 0.246 273 G C 1.648 176.504 174.900 -0.074 0.000 0.984 273 G CA 1.037 46.106 45.100 -0.051 0.000 0.633 273 G HN 3.190 nan 8.290 nan 0.000 0.525 274 G N -1.480 107.275 108.800 -0.075 0.000 2.205 274 G HA2 0.383 4.343 3.960 -0.000 0.000 0.180 274 G HA3 0.383 4.343 3.960 -0.000 0.000 0.180 274 G C 0.486 175.350 174.900 -0.060 0.000 1.004 274 G CA 1.081 46.117 45.100 -0.107 0.000 0.670 274 G HN 2.234 nan 8.290 nan 0.000 0.496 275 A N -0.054 122.774 122.820 0.014 0.000 2.320 275 A HA 0.992 5.312 4.320 -0.000 0.000 0.334 275 A C 0.242 177.868 177.584 0.069 0.000 1.147 275 A CA 0.489 52.628 52.037 0.169 0.000 0.820 275 A CB 1.567 20.706 19.000 0.231 0.000 1.218 275 A HN 1.877 nan 8.150 nan 0.000 0.482 276 S N 0.194 115.923 115.700 0.048 0.000 2.565 276 S HA 0.681 5.151 4.470 -0.000 0.000 0.269 276 S C -0.981 173.631 174.600 0.019 0.000 1.153 276 S CA -0.582 57.630 58.200 0.020 0.000 0.835 276 S CB 0.681 63.873 63.200 -0.014 0.000 1.122 276 S HN 0.584 nan 8.310 nan 0.000 0.462 277 I N 1.668 122.281 120.570 0.072 0.000 2.353 277 I HA 0.624 4.794 4.170 -0.000 0.000 0.293 277 I C -0.870 175.284 176.117 0.062 0.000 0.992 277 I CA -0.763 60.563 61.300 0.045 0.000 1.268 277 I CB 1.561 39.615 38.000 0.089 0.000 1.387 277 I HN 0.467 nan 8.210 nan 0.000 0.478 278 V N 4.358 124.295 119.914 0.037 0.000 2.925 278 V HA 0.936 5.056 4.120 -0.000 0.000 0.311 278 V C 0.096 176.270 176.094 0.134 0.000 1.104 278 V CA -0.553 61.802 62.300 0.093 0.000 0.954 278 V CB 1.878 33.758 31.823 0.096 0.000 1.022 278 V HN 0.932 nan 8.190 nan 0.000 0.427 279 G N 0.511 109.406 108.800 0.159 0.000 2.677 279 G HA2 0.860 4.820 3.960 -0.000 0.000 0.291 279 G HA3 0.860 4.820 3.960 -0.000 0.000 0.291 279 G C -0.716 174.291 174.900 0.177 0.000 1.435 279 G CA -0.028 45.186 45.100 0.191 0.000 0.826 279 G HN 1.298 nan 8.290 nan 0.000 0.491 280 G N -1.405 107.500 108.800 0.175 0.000 2.506 280 G HA2 0.630 4.590 3.960 -0.000 0.000 0.292 280 G HA3 0.630 4.590 3.960 -0.000 0.000 0.292 280 G C -2.201 172.780 174.900 0.135 0.000 1.425 280 G CA -0.485 44.706 45.100 0.152 0.000 0.788 280 G HN 1.059 nan 8.290 nan 0.000 0.490 281 I N 0.060 120.701 120.570 0.119 0.000 2.649 281 I HA 0.703 4.873 4.170 -0.000 0.000 0.289 281 I C -0.309 175.859 176.117 0.085 0.000 1.222 281 I CA -0.268 61.092 61.300 0.099 0.000 1.046 281 I CB 2.011 40.074 38.000 0.104 0.000 1.272 281 I HN 1.124 nan 8.210 nan 0.000 0.425 282 A N 4.485 127.336 122.820 0.052 0.000 2.556 282 A HA 0.935 5.255 4.320 -0.000 0.000 0.294 282 A C -1.628 175.909 177.584 -0.079 0.000 1.091 282 A CA -0.328 51.708 52.037 -0.002 0.000 0.704 282 A CB 1.971 20.996 19.000 0.041 0.000 1.300 282 A HN 0.589 nan 8.150 nan 0.000 0.406 283 D N -1.171 119.043 120.400 -0.311 0.000 2.764 283 D HA 0.436 5.076 4.640 -0.000 0.000 0.293 283 D C -1.450 174.424 176.300 -0.710 0.000 1.287 283 D CA -0.048 53.730 54.000 -0.371 0.000 0.768 283 D CB 1.328 42.020 40.800 -0.181 0.000 1.288 283 D HN 0.793 nan 8.370 nan 0.000 0.426 284 N N -1.281 117.188 118.700 -0.383 0.000 3.102 284 N HA 0.403 5.143 4.740 -0.000 0.000 0.299 284 N C -0.282 175.204 175.510 -0.040 0.000 1.482 284 N CA -0.526 52.370 53.050 -0.257 0.000 0.785 284 N CB 0.574 39.018 38.487 -0.071 0.000 1.680 284 N HN 0.206 nan 8.380 nan 0.000 0.594 285 D N -0.853 119.595 120.400 0.079 0.000 2.349 285 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 285 D C -0.106 176.241 176.300 0.079 0.000 1.063 285 D CA -0.137 53.932 54.000 0.116 0.000 0.847 285 D CB -0.205 40.687 40.800 0.153 0.000 0.933 285 D HN 0.422 nan 8.370 nan 0.000 0.513 286 L N 1.235 122.496 121.223 0.064 0.000 2.455 286 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 286 L C -1.027 175.865 176.870 0.037 0.000 1.174 286 L CA -1.239 53.637 54.840 0.059 0.000 0.869 286 L CB 0.316 42.417 42.059 0.070 0.000 1.130 286 L HN -0.179 nan 8.230 nan 0.000 0.474 287 P HA -0.396 nan 4.420 nan 0.000 0.241 287 P C 1.017 178.325 177.300 0.013 0.000 0.738 287 P CA 2.301 65.413 63.100 0.019 0.000 1.075 287 P CB -0.236 31.473 31.700 0.015 0.000 0.728 288 N N -0.511 118.192 118.700 0.005 0.000 2.039 288 N HA -0.099 4.640 4.740 -0.000 0.000 0.193 288 N C -0.201 175.307 175.510 -0.003 0.000 1.044 288 N CA 1.540 54.588 53.050 -0.004 0.000 0.847 288 N CB -0.755 37.723 38.487 -0.017 0.000 1.030 288 N HN 0.070 nan 8.380 nan 0.000 0.422 289 S N 1.334 117.029 115.700 -0.008 0.000 3.746 289 S HA -0.134 4.336 4.470 -0.000 0.000 0.446 289 S C -0.611 173.989 174.600 0.000 0.000 1.133 289 S CA 0.404 58.595 58.200 -0.016 0.000 1.060 289 S CB -0.467 62.719 63.200 -0.023 0.000 0.729 289 S HN 0.320 nan 8.310 nan 0.000 0.510 290 D N 2.900 123.293 120.400 -0.012 0.000 2.274 290 D HA 0.271 4.911 4.640 -0.000 0.000 0.239 290 D C 0.622 176.927 176.300 0.009 0.000 1.104 290 D CA -0.533 53.472 54.000 0.007 0.000 0.840 290 D CB 0.866 41.658 40.800 -0.014 0.000 1.100 290 D HN 0.550 nan 8.370 nan 0.000 0.477 291 M N 1.311 120.939 119.600 0.047 0.000 2.252 291 M HA 0.183 4.663 4.480 -0.000 0.000 0.329 291 M C -0.043 176.301 176.300 0.072 0.000 1.101 291 M CA -0.173 55.157 55.300 0.049 0.000 1.117 291 M CB 0.295 32.938 32.600 0.073 0.000 1.563 291 M HN -0.007 nan 8.290 nan 0.000 0.445 292 V N 0.184 120.112 119.914 0.023 0.000 2.994 292 V HA 1.085 5.205 4.120 -0.000 0.000 0.318 292 V C -0.215 175.900 176.094 0.034 0.000 1.085 292 V CA -0.335 61.966 62.300 0.002 0.000 0.998 292 V CB 1.051 32.835 31.823 -0.066 0.000 1.063 292 V HN 1.296 nan 8.190 nan 0.000 0.447 293 A N 2.099 124.928 122.820 0.016 0.000 2.601 293 A HA 0.874 5.194 4.320 -0.000 0.000 0.291 293 A C -1.576 176.062 177.584 0.090 0.000 1.075 293 A CA -0.029 52.042 52.037 0.056 0.000 0.671 293 A CB 1.854 20.889 19.000 0.059 0.000 1.277 293 A HN 1.560 nan 8.150 nan 0.000 0.417 294 D N -1.340 119.190 120.400 0.216 0.000 2.665 294 D HA 0.707 5.346 4.640 -0.000 0.000 0.287 294 D C -1.363 175.202 176.300 0.441 0.000 1.266 294 D CA -0.431 53.794 54.000 0.375 0.000 0.830 294 D CB 1.212 42.146 40.800 0.224 0.000 1.356 294 D HN 1.169 nan 8.370 nan 0.000 0.437 295 L N -0.411 121.119 121.223 0.510 0.000 2.614 295 L HA 0.789 5.128 4.340 -0.000 0.000 0.264 295 L C -0.586 176.296 176.870 0.020 0.000 0.940 295 L CA 0.575 55.581 54.840 0.276 0.000 0.903 295 L CB 1.449 43.609 42.059 0.169 0.000 1.306 295 L HN 1.058 nan 8.230 nan 0.000 0.410 296 G N 2.468 111.099 108.800 -0.282 0.000 2.427 296 G HA2 0.586 4.546 3.960 -0.000 0.000 0.306 296 G HA3 0.586 4.546 3.960 -0.000 0.000 0.306 296 G C -1.697 172.886 174.900 -0.529 0.000 1.280 296 G CA 0.049 44.740 45.100 -0.683 0.000 0.837 296 G HN 1.092 nan 8.290 nan 0.000 0.482 297 V N -2.041 117.519 119.914 -0.590 0.000 2.769 297 V HA 0.907 5.027 4.120 -0.000 0.000 0.312 297 V C -0.342 175.373 176.094 -0.631 0.000 1.058 297 V CA -1.083 60.937 62.300 -0.466 0.000 0.952 297 V CB 1.723 33.315 31.823 -0.386 0.000 1.019 297 V HN 0.889 nan 8.190 nan 0.000 0.445 298 K N 1.781 121.884 120.400 -0.495 0.000 2.375 298 K HA 0.780 5.100 4.320 -0.000 0.000 0.249 298 K C -2.172 174.226 176.600 -0.336 0.000 0.942 298 K CA -0.585 55.472 56.287 -0.384 0.000 0.806 298 K CB 1.988 34.408 32.500 -0.133 0.000 1.227 298 K HN 0.628 nan 8.250 nan 0.000 0.430 299 F N 1.612 121.461 119.950 -0.168 0.000 2.581 299 F HA 0.484 5.012 4.527 0.002 0.000 0.311 299 F C -0.286 175.161 175.800 -0.588 0.000 1.113 299 F CA -1.068 56.694 58.000 -0.398 0.000 0.935 299 F CB 1.831 40.554 39.000 -0.461 0.000 1.232 299 F HN 0.146 nan 8.300 nan 0.000 0.445 300 K N 2.778 122.877 120.400 -0.502 0.000 2.345 300 K HA 0.690 5.010 4.320 -0.000 0.000 0.255 300 K C -1.429 174.818 176.600 -0.588 0.000 0.934 300 K CA -0.406 55.647 56.287 -0.390 0.000 0.801 300 K CB 2.106 34.499 32.500 -0.179 0.000 1.137 300 K HN 0.469 nan 8.250 nan 0.000 0.424 301 F N 0.000 119.956 119.950 0.010 0.000 2.286 301 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 301 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 301 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.574