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 2xc4_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.307 61.300 0.012 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 17 V N 5.067 125.001 119.914 0.032 0.000 2.383 17 V HA 0.807 4.930 4.120 0.005 0.000 0.275 17 V C 0.967 177.083 176.094 0.037 0.000 1.036 17 V CA 0.773 63.102 62.300 0.047 0.000 0.889 17 V CB 0.657 32.513 31.823 0.054 0.000 0.985 17 V HN 1.191 nan 8.190 nan 0.000 0.459 18 G N 4.055 112.875 108.800 0.034 0.000 2.562 18 G HA2 0.297 4.260 3.960 0.005 0.000 0.250 18 G HA3 0.297 4.260 3.960 0.005 0.000 0.250 18 G C 0.629 175.537 174.900 0.014 0.000 1.269 18 G CA -0.241 44.873 45.100 0.023 0.000 0.919 18 G HN 2.308 nan 8.290 nan 0.000 0.574 19 G N -1.138 107.669 108.800 0.011 0.000 2.552 19 G HA2 0.362 4.325 3.960 0.005 0.000 0.265 19 G HA3 0.362 4.325 3.960 0.005 0.000 0.265 19 G C 0.075 174.972 174.900 -0.005 0.000 1.234 19 G CA 1.780 46.881 45.100 0.003 0.000 0.944 19 G HN 2.656 nan 8.290 nan 0.000 0.568 20 Q N -1.019 118.770 119.800 -0.018 0.000 2.534 20 Q HA 0.646 4.989 4.340 0.005 0.000 0.290 20 Q C -0.925 175.047 176.000 -0.046 0.000 0.991 20 Q CA -0.850 54.938 55.803 -0.025 0.000 0.783 20 Q CB 1.491 30.217 28.738 -0.019 0.000 1.470 20 Q HN 0.675 nan 8.270 nan 0.000 0.406 21 E N 0.341 120.513 120.200 -0.047 0.000 2.414 21 E HA 0.095 4.448 4.350 0.005 0.000 0.263 21 E C -0.637 175.914 176.600 -0.081 0.000 1.000 21 E CA -0.139 56.220 56.400 -0.069 0.000 0.914 21 E CB 0.983 30.652 29.700 -0.051 0.000 0.948 21 E HN 0.436 nan 8.360 nan 0.000 0.444 22 c N 4.556 123.085 118.600 -0.118 0.000 2.629 22 c HA 0.081 4.654 4.570 0.005 0.000 0.410 22 c C 0.459 174.482 174.090 -0.111 0.000 1.339 22 c CA -0.353 55.900 56.329 -0.128 0.000 1.810 22 c CB -0.828 41.574 42.510 -0.179 0.000 2.549 22 c HN 0.596 nan 8.230 nan 0.000 0.589 23 K N 3.201 123.542 120.400 -0.097 0.000 2.180 23 K HA 0.119 4.442 4.320 0.005 0.000 0.251 23 K C -0.001 176.539 176.600 -0.100 0.000 1.014 23 K CA -0.270 55.968 56.287 -0.081 0.000 0.913 23 K CB 0.359 32.821 32.500 -0.063 0.000 1.008 23 K HN 0.666 nan 8.250 nan 0.000 0.490 24 D N 0.046 120.399 120.400 -0.078 0.000 2.531 24 D HA 0.039 4.682 4.640 0.005 0.000 0.239 24 D C 0.953 177.187 176.300 -0.109 0.000 1.144 24 D CA 1.913 55.863 54.000 -0.083 0.000 0.869 24 D CB 0.177 40.943 40.800 -0.056 0.000 1.160 24 D HN 0.670 nan 8.370 nan 0.000 0.484 25 G N 3.374 112.087 108.800 -0.144 0.000 2.184 25 G HA2 -0.345 3.618 3.960 0.005 0.000 0.264 25 G HA3 -0.345 3.618 3.960 0.005 0.000 0.264 25 G C 0.922 175.653 174.900 -0.281 0.000 0.975 25 G CA 0.514 45.503 45.100 -0.186 0.000 0.642 25 G HN 0.603 nan 8.290 nan 0.000 0.536 26 E N -1.291 118.737 120.200 -0.287 0.000 2.452 26 E HA 0.217 4.570 4.350 0.005 0.000 0.197 26 E C 0.655 176.938 176.600 -0.528 0.000 1.022 26 E CA 0.612 56.814 56.400 -0.330 0.000 0.890 26 E CB 0.257 29.840 29.700 -0.195 0.000 0.918 26 E HN 0.446 nan 8.360 nan 0.000 0.496 27 c N 1.453 119.693 118.600 -0.600 0.000 3.206 27 c HA 0.222 4.795 4.570 0.005 0.000 0.206 27 c C -1.676 171.844 174.090 -0.950 0.000 1.836 27 c CA -0.926 54.925 56.329 -0.796 0.000 1.382 27 c CB 0.239 42.508 42.510 -0.400 0.000 2.405 27 c HN 0.281 nan 8.230 nan 0.000 0.516 28 P HA -0.049 nan 4.420 nan 0.000 0.233 28 P C 0.763 177.776 177.300 -0.478 0.000 1.167 28 P CA 1.061 63.757 63.100 -0.674 0.000 0.770 28 P CB -0.022 31.335 31.700 -0.572 0.000 0.837 29 W N -0.610 120.643 121.300 -0.078 0.000 3.290 29 W HA 0.390 5.053 4.660 0.005 0.000 0.287 29 W C 0.658 177.174 176.519 -0.006 0.000 1.288 29 W CA -0.634 56.682 57.345 -0.049 0.000 1.725 29 W CB -1.514 27.915 29.460 -0.052 0.000 1.103 29 W HN -0.134 nan 8.180 nan 0.000 0.670 30 Q N 2.512 122.321 119.800 0.014 0.000 2.311 30 Q HA 0.427 4.770 4.340 0.005 0.000 0.272 30 Q C -0.291 175.777 176.000 0.113 0.000 1.012 30 Q CA 0.403 56.265 55.803 0.099 0.000 0.891 30 Q CB 0.849 29.602 28.738 0.025 0.000 1.201 30 Q HN 0.259 nan 8.270 nan 0.000 0.391 31 A N 3.877 126.774 122.820 0.128 0.000 2.386 31 A HA 0.802 5.125 4.320 0.005 0.000 0.308 31 A C -1.785 175.846 177.584 0.078 0.000 1.128 31 A CA -0.771 51.322 52.037 0.094 0.000 0.789 31 A CB 1.371 20.416 19.000 0.076 0.000 1.325 31 A HN 0.698 nan 8.150 nan 0.000 0.437 32 L N 1.198 122.430 121.223 0.015 0.000 2.406 32 L HA 0.556 4.899 4.340 0.005 0.000 0.272 32 L C -1.310 175.479 176.870 -0.134 0.000 0.980 32 L CA -0.228 54.565 54.840 -0.078 0.000 0.831 32 L CB 1.438 43.389 42.059 -0.180 0.000 1.253 32 L HN 0.625 nan 8.230 nan 0.000 0.406 33 L N 6.421 127.464 121.223 -0.300 0.000 2.319 33 L HA 0.442 4.785 4.340 0.005 0.000 0.280 33 L C -0.161 176.526 176.870 -0.305 0.000 1.099 33 L CA -0.387 54.227 54.840 -0.377 0.000 0.828 33 L CB 0.626 42.138 42.059 -0.911 0.000 1.150 33 L HN 0.621 nan 8.230 nan 0.000 0.442 34 I N 0.429 121.070 120.570 0.119 0.000 2.406 34 I HA 0.471 4.644 4.170 0.005 0.000 0.290 34 I C -0.216 176.150 176.117 0.414 0.000 0.999 34 I CA -0.907 60.527 61.300 0.225 0.000 1.124 34 I CB 1.592 39.648 38.000 0.092 0.000 1.289 34 I HN 0.532 nan 8.210 nan 0.000 0.441 35 N N 4.473 123.410 118.700 0.396 0.000 2.418 35 N HA 0.096 4.839 4.740 0.005 0.000 0.283 35 N C -0.229 175.353 175.510 0.119 0.000 1.267 35 N CA -0.583 52.596 53.050 0.214 0.000 0.975 35 N CB 0.256 38.727 38.487 -0.027 0.000 1.167 35 N HN 0.679 nan 8.380 nan 0.000 0.581 36 E N -0.710 119.523 120.200 0.055 0.000 1.939 36 E HA -0.024 4.329 4.350 0.005 0.000 0.259 36 E C -0.195 176.421 176.600 0.027 0.000 1.259 36 E CA 0.213 56.634 56.400 0.034 0.000 0.971 36 E CB -0.400 29.307 29.700 0.011 0.000 1.055 36 E HN 0.943 nan 8.360 nan 0.000 0.420 37 E N 3.397 123.618 120.200 0.035 0.000 1.969 37 E HA -0.139 4.214 4.350 0.005 0.000 0.227 37 E C -0.538 176.081 176.600 0.032 0.000 0.570 37 E CA 0.303 56.720 56.400 0.028 0.000 0.987 37 E CB -0.817 28.898 29.700 0.025 0.000 4.355 37 E HN 0.408 nan 8.360 nan 0.000 0.518 38 N N 1.082 119.810 118.700 0.047 0.000 2.776 38 N HA -0.182 4.561 4.740 0.005 0.000 0.249 38 N C -0.764 174.764 175.510 0.030 0.000 1.111 38 N CA 1.707 54.779 53.050 0.037 0.000 0.711 38 N CB -1.212 37.283 38.487 0.013 0.000 1.065 38 N HN 0.643 nan 8.380 nan 0.000 0.556 39 E N 0.073 120.312 120.200 0.064 0.000 2.166 39 E HA 0.511 4.864 4.350 0.005 0.000 0.275 39 E C 0.560 177.233 176.600 0.121 0.000 0.941 39 E CA -0.607 55.832 56.400 0.065 0.000 0.784 39 E CB 0.816 30.558 29.700 0.069 0.000 1.115 39 E HN 0.285 nan 8.360 nan 0.000 0.399 40 G N 3.026 111.847 108.800 0.034 0.000 2.406 40 G HA2 0.228 4.191 3.960 0.005 0.000 0.251 40 G HA3 0.228 4.191 3.960 0.005 0.000 0.251 40 G C -0.009 174.956 174.900 0.109 0.000 1.271 40 G CA -0.236 44.857 45.100 -0.011 0.000 0.859 40 G HN 0.651 nan 8.290 nan 0.000 0.540 41 F N -0.988 118.944 119.950 -0.031 0.000 2.880 41 F HA 0.568 5.097 4.527 0.003 0.000 0.346 41 F C 0.205 175.990 175.800 -0.026 0.000 1.054 41 F CA -1.217 56.771 58.000 -0.020 0.000 1.151 41 F CB 0.285 39.268 39.000 -0.029 0.000 1.066 41 F HN 0.497 nan 8.300 nan 0.000 0.566 42 c N 0.742 118.941 118.600 -0.669 0.000 3.307 42 c HA 0.747 5.320 4.570 0.005 0.000 0.333 42 c C 0.669 174.533 174.090 -0.376 0.000 1.291 42 c CA -0.612 55.424 56.329 -0.488 0.000 1.273 42 c CB 1.121 43.236 42.510 -0.660 0.000 1.580 42 c HN 0.695 nan 8.230 nan 0.000 0.481 43 G N 0.182 108.877 108.800 -0.176 0.000 2.537 43 G HA2 0.788 4.752 3.960 0.005 0.000 0.297 43 G HA3 0.788 4.752 3.960 0.005 0.000 0.297 43 G C -0.192 174.660 174.900 -0.080 0.000 1.310 43 G CA 0.239 45.299 45.100 -0.067 0.000 1.027 43 G HN 1.344 nan 8.290 nan 0.000 0.505 44 G N -2.238 106.567 108.800 0.009 0.000 2.649 44 G HA2 0.567 4.530 3.960 0.005 0.000 0.290 44 G HA3 0.567 4.530 3.960 0.005 0.000 0.290 44 G C -1.359 173.609 174.900 0.114 0.000 1.426 44 G CA -0.379 44.748 45.100 0.044 0.000 0.794 44 G HN 0.670 nan 8.290 nan 0.000 0.483 45 T N 0.887 115.523 114.554 0.138 0.000 2.848 45 T HA 0.461 4.814 4.350 0.005 0.000 0.285 45 T C 0.128 174.936 174.700 0.180 0.000 0.995 45 T CA -0.210 61.999 62.100 0.182 0.000 0.970 45 T CB 1.313 70.278 68.868 0.163 0.000 0.976 45 T HN 0.420 nan 8.240 nan 0.000 0.441 46 I N 3.907 124.600 120.570 0.206 0.000 2.517 46 I HA 0.100 4.273 4.170 0.005 0.000 0.285 46 I C 1.024 177.251 176.117 0.182 0.000 1.106 46 I CA 0.072 61.486 61.300 0.189 0.000 1.402 46 I CB 0.567 38.675 38.000 0.180 0.000 1.399 46 I HN 0.595 nan 8.210 nan 0.000 0.535 47 L N 5.108 126.453 121.223 0.203 0.000 2.470 47 L HA 0.181 4.524 4.340 0.005 0.000 0.219 47 L C 0.789 177.798 176.870 0.231 0.000 1.071 47 L CA 0.217 55.171 54.840 0.191 0.000 0.850 47 L CB -0.068 42.113 42.059 0.204 0.000 1.040 47 L HN 0.814 nan 8.230 nan 0.000 0.475 48 S N -1.871 114.023 115.700 0.323 0.000 2.683 48 S HA 0.076 4.549 4.470 0.005 0.000 0.269 48 S C 0.387 175.225 174.600 0.397 0.000 1.165 48 S CA -0.248 58.209 58.200 0.428 0.000 0.840 48 S CB 1.056 64.493 63.200 0.395 0.000 1.169 48 S HN 0.249 nan 8.310 nan 0.000 0.490 49 E N 0.124 120.446 120.200 0.204 0.000 2.204 49 E HA -0.087 4.266 4.350 0.005 0.000 0.195 49 E C 0.724 177.098 176.600 -0.377 0.000 0.990 49 E CA 1.334 57.558 56.400 -0.293 0.000 0.821 49 E CB -0.448 28.899 29.700 -0.589 0.000 0.750 49 E HN 0.555 nan 8.360 nan 0.000 0.477 50 F N -0.662 119.241 119.950 -0.079 0.000 2.717 50 F HA 0.283 4.813 4.527 0.005 0.000 0.297 50 F C 0.057 175.570 175.800 -0.478 0.000 1.113 50 F CA -0.151 57.661 58.000 -0.314 0.000 1.319 50 F CB 0.564 39.281 39.000 -0.472 0.000 1.097 50 F HN -0.133 nan 8.300 nan 0.000 0.595 51 Y N 0.799 121.224 120.300 0.209 0.000 2.364 51 Y HA 0.520 5.073 4.550 0.004 0.000 0.340 51 Y C -0.141 175.839 175.900 0.134 0.000 0.975 51 Y CA -1.315 56.881 58.100 0.160 0.000 1.089 51 Y CB 1.312 39.859 38.460 0.145 0.000 1.192 51 Y HN -0.343 nan 8.280 nan 0.000 0.454 52 I N 4.610 125.342 120.570 0.270 0.000 2.404 52 I HA 0.245 4.418 4.170 0.005 0.000 0.293 52 I C -0.615 175.630 176.117 0.214 0.000 0.992 52 I CA -0.957 60.465 61.300 0.204 0.000 1.149 52 I CB 1.478 39.566 38.000 0.148 0.000 1.315 52 I HN 0.448 nan 8.210 nan 0.000 0.446 53 L N 5.833 127.168 121.223 0.187 0.000 2.312 53 L HA 0.644 4.987 4.340 0.005 0.000 0.281 53 L C 0.157 177.096 176.870 0.115 0.000 1.070 53 L CA 0.853 55.796 54.840 0.172 0.000 0.805 53 L CB 1.378 43.542 42.059 0.175 0.000 1.174 53 L HN 0.826 nan 8.230 nan 0.000 0.434 54 T N 2.953 117.555 114.554 0.081 0.000 2.671 54 T HA 0.798 5.151 4.350 0.005 0.000 0.300 54 T C -1.482 173.184 174.700 -0.056 0.000 1.238 54 T CA -0.084 62.013 62.100 -0.005 0.000 1.020 54 T CB 1.097 69.929 68.868 -0.060 0.000 1.503 54 T HN 0.852 nan 8.240 nan 0.000 0.497 55 A N 0.609 123.336 122.820 -0.156 0.000 2.301 55 A HA 0.752 5.075 4.320 0.005 0.000 0.312 55 A C 1.428 178.800 177.584 -0.354 0.000 1.182 55 A CA 0.204 52.103 52.037 -0.230 0.000 0.826 55 A CB 0.526 19.359 19.000 -0.278 0.000 1.134 55 A HN 1.211 nan 8.150 nan 0.000 0.501 56 A N 1.352 123.911 122.820 -0.435 0.000 1.940 56 A HA -0.193 4.130 4.320 0.005 0.000 0.219 56 A C 1.848 179.036 177.584 -0.660 0.000 1.176 56 A CA 1.938 53.631 52.037 -0.573 0.000 0.631 56 A CB -1.090 17.420 19.000 -0.816 0.000 0.814 56 A HN 1.124 nan 8.150 nan 0.000 0.446 57 H N -1.470 117.088 119.070 -0.854 0.000 2.456 57 H HA -0.131 4.426 4.556 0.003 0.000 0.296 57 H C 1.931 177.270 175.328 0.019 0.000 1.079 57 H CA 1.544 57.358 56.048 -0.390 0.000 1.322 57 H CB -0.858 28.702 29.762 -0.337 0.000 1.388 57 H HN 0.421 nan 8.280 nan 0.000 0.538 58 c N 1.241 119.537 118.600 -0.508 0.000 2.419 58 c HA -0.048 4.525 4.570 0.005 0.000 0.281 58 c C 3.072 177.150 174.090 -0.020 0.000 1.336 58 c CA 0.507 56.698 56.329 -0.229 0.000 1.770 58 c CB -1.060 41.240 42.510 -0.350 0.000 1.929 58 c HN 0.523 nan 8.230 nan 0.000 0.509 59 L N -1.246 119.932 121.223 -0.075 0.000 2.275 59 L HA -0.113 4.230 4.340 0.005 0.000 0.215 59 L C 0.833 177.610 176.870 -0.156 0.000 1.119 59 L CA 1.156 55.941 54.840 -0.092 0.000 0.790 59 L CB -0.516 41.440 42.059 -0.172 0.000 0.919 59 L HN 0.392 nan 8.230 nan 0.000 0.443 60 Y N 0.797 121.118 120.300 0.034 0.000 2.960 60 Y HA 0.399 4.949 4.550 -0.001 0.000 0.393 60 Y C 1.186 177.099 175.900 0.021 0.000 1.118 60 Y CA -1.013 57.121 58.100 0.058 0.000 1.850 60 Y CB -0.938 37.586 38.460 0.108 0.000 1.827 60 Y HN 0.005 nan 8.280 nan 0.000 0.463 61 A N 0.664 123.248 122.820 -0.393 0.000 2.600 61 A HA -0.165 4.158 4.320 0.005 0.000 0.244 61 A C 1.783 179.322 177.584 -0.075 0.000 1.016 61 A CA 0.209 52.017 52.037 -0.382 0.000 0.778 61 A CB 0.250 18.762 19.000 -0.814 0.000 0.920 61 A HN 0.677 nan 8.150 nan 0.000 0.513 62 K N 1.702 122.075 120.400 -0.045 0.000 2.009 62 K HA -0.113 4.210 4.320 0.005 0.000 0.210 62 K C 0.694 177.311 176.600 0.030 0.000 1.049 62 K CA 1.806 58.092 56.287 -0.003 0.000 0.929 62 K CB -0.005 32.486 32.500 -0.016 0.000 0.714 62 K HN 0.784 nan 8.250 nan 0.000 0.440 63 R N -0.858 119.664 120.500 0.037 0.000 2.686 63 R HA 0.397 4.740 4.340 0.005 0.000 0.286 63 R C -1.138 175.254 176.300 0.153 0.000 0.969 63 R CA -0.804 55.304 56.100 0.012 0.000 0.898 63 R CB 1.676 31.956 30.300 -0.035 0.000 1.183 63 R HN 0.123 nan 8.270 nan 0.000 0.456 64 F N -1.295 118.690 119.950 0.058 0.000 2.713 64 F HA 0.628 5.156 4.527 0.002 0.000 0.311 64 F C -1.363 174.502 175.800 0.109 0.000 1.141 64 F CA -1.213 56.873 58.000 0.142 0.000 0.939 64 F CB 1.386 40.593 39.000 0.345 0.000 1.325 64 F HN 0.222 nan 8.300 nan 0.000 0.453 65 K N 0.741 121.339 120.400 0.329 0.000 2.349 65 K HA 0.837 5.160 4.320 0.005 0.000 0.243 65 K C -1.790 174.982 176.600 0.286 0.000 1.058 65 K CA -1.355 55.051 56.287 0.199 0.000 0.871 65 K CB 2.791 35.353 32.500 0.103 0.000 1.337 65 K HN 0.479 nan 8.250 nan 0.000 0.469 66 V N 1.430 121.466 119.914 0.203 0.000 2.448 66 V HA 0.415 4.538 4.120 0.005 0.000 0.295 66 V C -0.469 175.701 176.094 0.127 0.000 1.025 66 V CA -0.807 61.588 62.300 0.158 0.000 0.859 66 V CB 1.428 33.340 31.823 0.147 0.000 0.988 66 V HN 0.582 nan 8.190 nan 0.000 0.431 67 R N 3.393 123.935 120.500 0.070 0.000 2.393 67 R HA 0.792 5.135 4.340 0.005 0.000 0.310 67 R C -0.963 175.371 176.300 0.056 0.000 0.968 67 R CA -0.382 55.753 56.100 0.059 0.000 0.867 67 R CB 1.864 32.158 30.300 -0.010 0.000 1.124 67 R HN 0.688 nan 8.270 nan 0.000 0.450 68 V N 0.691 120.656 119.914 0.084 0.000 2.960 68 V HA 0.798 4.921 4.120 0.005 0.000 0.315 68 V C 0.675 176.807 176.094 0.063 0.000 1.087 68 V CA 0.085 62.426 62.300 0.069 0.000 0.982 68 V CB 1.517 33.374 31.823 0.056 0.000 1.039 68 V HN 0.958 nan 8.190 nan 0.000 0.437 69 G N 1.122 109.952 108.800 0.050 0.000 2.179 69 G HA2 -0.218 3.745 3.960 0.005 0.000 0.260 69 G HA3 -0.218 3.745 3.960 0.005 0.000 0.260 69 G C -0.076 174.849 174.900 0.042 0.000 0.977 69 G CA 0.456 45.576 45.100 0.033 0.000 0.641 69 G HN 1.117 nan 8.290 nan 0.000 0.533 70 D N -0.541 119.903 120.400 0.072 0.000 2.256 70 D HA 0.638 5.281 4.640 0.005 0.000 0.250 70 D C 1.452 177.891 176.300 0.232 0.000 1.093 70 D CA -0.521 53.539 54.000 0.100 0.000 0.882 70 D CB 0.650 41.461 40.800 0.018 0.000 1.185 70 D HN 0.300 nan 8.370 nan 0.000 0.437 71 R N 1.676 122.288 120.500 0.188 0.000 2.412 71 R HA 0.163 4.506 4.340 0.005 0.000 0.212 71 R C -0.006 176.443 176.300 0.249 0.000 0.878 71 R CA -0.247 55.965 56.100 0.186 0.000 1.022 71 R CB 0.495 30.822 30.300 0.044 0.000 1.265 71 R HN 0.229 nan 8.270 nan 0.000 0.620 72 N N 0.702 119.512 118.700 0.184 0.000 2.549 72 N HA 0.009 4.752 4.740 0.005 0.000 0.281 72 N C 0.319 175.878 175.510 0.081 0.000 1.084 72 N CA -0.029 53.107 53.050 0.144 0.000 0.862 72 N CB 1.733 40.264 38.487 0.074 0.000 1.333 72 N HN 0.025 nan 8.380 nan 0.000 0.523 73 T N -0.144 114.449 114.554 0.063 0.000 3.007 73 T HA -0.023 4.330 4.350 0.005 0.000 0.270 73 T C 0.699 175.389 174.700 -0.016 0.000 1.107 73 T CA 1.130 63.204 62.100 -0.044 0.000 1.118 73 T CB -0.014 68.781 68.868 -0.122 0.000 0.889 73 T HN 0.536 nan 8.240 nan 0.000 0.506 74 E N 0.565 120.773 120.200 0.014 0.000 2.463 74 E HA 0.159 4.512 4.350 0.005 0.000 0.193 74 E C 0.577 177.184 176.600 0.011 0.000 1.041 74 E CA -0.187 56.220 56.400 0.011 0.000 0.879 74 E CB 0.301 30.012 29.700 0.019 0.000 0.997 74 E HN 0.471 nan 8.360 nan 0.000 0.478 75 Q N 1.596 121.404 119.800 0.013 0.000 2.285 75 Q HA 0.093 4.436 4.340 0.005 0.000 0.269 75 Q C -1.220 174.784 176.000 0.007 0.000 1.030 75 Q CA -0.474 55.335 55.803 0.011 0.000 0.788 75 Q CB 1.571 30.319 28.738 0.016 0.000 1.266 75 Q HN -0.031 nan 8.270 nan 0.000 0.438 76 E N 3.546 123.748 120.200 0.003 0.000 1.865 76 E HA -0.000 4.353 4.350 0.005 0.000 0.269 76 E C 0.358 176.960 176.600 0.002 0.000 1.177 76 E CA -0.013 56.388 56.400 0.000 0.000 0.932 76 E CB 1.107 30.806 29.700 -0.003 0.000 1.066 76 E HN 0.650 nan 8.360 nan 0.000 0.405 77 E N 2.463 122.666 120.200 0.005 0.000 2.106 77 E HA -0.139 4.214 4.350 0.005 0.000 0.192 77 E C 1.234 177.835 176.600 0.001 0.000 0.984 77 E CA 1.634 58.037 56.400 0.004 0.000 0.806 77 E CB 0.000 29.704 29.700 0.007 0.000 0.750 77 E HN 0.718 nan 8.360 nan 0.000 0.458 78 G N -1.816 106.985 108.800 0.001 0.000 2.218 78 G HA2 -0.189 3.774 3.960 0.005 0.000 0.216 78 G HA3 -0.189 3.774 3.960 0.005 0.000 0.216 78 G C 0.988 175.888 174.900 0.001 0.000 0.994 78 G CA 0.292 45.391 45.100 -0.001 0.000 0.637 78 G HN 0.594 nan 8.290 nan 0.000 0.505 79 G N 0.110 108.913 108.800 0.005 0.000 3.088 79 G HA2 0.463 4.426 3.960 0.005 0.000 0.217 79 G HA3 0.463 4.426 3.960 0.005 0.000 0.217 79 G C 0.405 175.316 174.900 0.019 0.000 1.159 79 G CA 0.624 45.730 45.100 0.010 0.000 0.760 79 G HN 0.517 nan 8.290 nan 0.000 0.550 80 E N 0.321 120.531 120.200 0.016 0.000 2.383 80 E HA 0.561 4.914 4.350 0.005 0.000 0.264 80 E C 0.124 176.740 176.600 0.026 0.000 1.050 80 E CA 0.314 56.728 56.400 0.023 0.000 0.896 80 E CB 1.348 31.054 29.700 0.010 0.000 0.982 80 E HN 0.235 nan 8.360 nan 0.000 0.424 81 A N 1.743 124.595 122.820 0.054 0.000 2.520 81 A HA 0.584 4.907 4.320 0.005 0.000 0.298 81 A C -1.298 176.345 177.584 0.097 0.000 1.051 81 A CA -0.746 51.320 52.037 0.048 0.000 0.690 81 A CB 1.421 20.469 19.000 0.080 0.000 1.281 81 A HN 0.340 nan 8.150 nan 0.000 0.402 82 V N 3.527 123.445 119.914 0.006 0.000 2.459 82 V HA 0.452 4.575 4.120 0.005 0.000 0.295 82 V C -0.458 175.602 176.094 -0.058 0.000 1.029 82 V CA -0.408 61.917 62.300 0.042 0.000 0.874 82 V CB 1.354 33.182 31.823 0.008 0.000 0.985 82 V HN 0.907 nan 8.190 nan 0.000 0.438 83 H N 2.907 121.979 119.070 0.005 0.000 2.524 83 H HA 0.464 5.023 4.556 0.005 0.000 0.353 83 H C -0.656 174.674 175.328 0.004 0.000 1.136 83 H CA -0.700 55.347 56.048 -0.001 0.000 1.193 83 H CB 2.414 32.174 29.762 -0.003 0.000 1.558 83 H HN 0.648 nan 8.280 nan 0.000 0.515 84 E N 1.614 121.863 120.200 0.081 0.000 2.343 84 E HA 0.205 4.558 4.350 0.005 0.000 0.269 84 E C -0.350 176.267 176.600 0.029 0.000 1.047 84 E CA -0.689 55.726 56.400 0.026 0.000 0.874 84 E CB 1.785 31.477 29.700 -0.014 0.000 1.033 84 E HN 0.183 nan 8.360 nan 0.000 0.409 85 V N 2.774 122.662 119.914 -0.043 0.000 2.461 85 V HA -0.015 4.108 4.120 0.005 0.000 0.275 85 V C 1.250 177.309 176.094 -0.057 0.000 1.047 85 V CA 0.224 62.493 62.300 -0.052 0.000 0.955 85 V CB 1.071 32.801 31.823 -0.155 0.000 0.988 85 V HN 0.824 nan 8.190 nan 0.000 0.471 86 E N 4.056 124.242 120.200 -0.024 0.000 2.075 86 E HA 0.055 4.408 4.350 0.005 0.000 0.190 86 E C -0.048 176.533 176.600 -0.032 0.000 0.969 86 E CA 0.689 57.070 56.400 -0.032 0.000 0.815 86 E CB 0.707 30.389 29.700 -0.030 0.000 0.776 86 E HN 0.542 nan 8.360 nan 0.000 0.457 87 V N 1.567 121.474 119.914 -0.012 0.000 2.709 87 V HA 0.314 4.437 4.120 0.005 0.000 0.308 87 V C -0.621 175.502 176.094 0.048 0.000 1.062 87 V CA -0.936 61.370 62.300 0.011 0.000 0.901 87 V CB 1.943 33.781 31.823 0.024 0.000 1.003 87 V HN -0.064 nan 8.190 nan 0.000 0.425 88 V N 5.609 125.553 119.914 0.051 0.000 2.370 88 V HA 0.499 4.622 4.120 0.005 0.000 0.283 88 V C -0.270 175.888 176.094 0.107 0.000 1.023 88 V CA -0.251 62.108 62.300 0.098 0.000 0.857 88 V CB 1.513 33.390 31.823 0.091 0.000 0.985 88 V HN 0.715 nan 8.190 nan 0.000 0.443 89 I N 5.496 126.155 120.570 0.149 0.000 2.388 89 I HA 0.393 4.566 4.170 0.005 0.000 0.281 89 I C 0.167 176.464 176.117 0.300 0.000 1.046 89 I CA -0.233 61.164 61.300 0.162 0.000 1.187 89 I CB 0.888 38.922 38.000 0.058 0.000 1.351 89 I HN 0.502 nan 8.210 nan 0.000 0.472 90 K N 5.191 125.744 120.400 0.255 0.000 2.143 90 K HA 0.230 4.553 4.320 0.005 0.000 0.272 90 K C 0.060 176.870 176.600 0.351 0.000 1.001 90 K CA -0.596 55.841 56.287 0.250 0.000 0.915 90 K CB 0.790 33.387 32.500 0.162 0.000 1.047 90 K HN 0.477 nan 8.250 nan 0.000 0.458 91 H N 3.579 122.730 119.070 0.136 0.000 3.004 91 H HA -0.051 4.503 4.556 -0.003 0.000 0.316 91 H C 0.580 175.969 175.328 0.101 0.000 1.014 91 H CA 0.602 56.653 56.048 0.005 0.000 1.454 91 H CB 0.888 30.369 29.762 -0.469 0.000 1.472 91 H HN 0.756 nan 8.280 nan 0.000 0.571 92 N N 4.338 123.050 118.700 0.019 0.000 2.520 92 N HA -0.136 4.607 4.740 0.005 0.000 0.185 92 N C 0.889 176.462 175.510 0.104 0.000 1.068 92 N CA 0.949 54.050 53.050 0.085 0.000 0.911 92 N CB -0.074 38.426 38.487 0.021 0.000 0.961 92 N HN 0.547 nan 8.380 nan 0.000 0.446 93 R N -1.319 119.286 120.500 0.175 0.000 2.397 93 R HA 0.188 4.531 4.340 0.005 0.000 0.241 93 R C -0.346 175.937 176.300 -0.028 0.000 0.914 93 R CA -0.574 55.428 56.100 -0.163 0.000 1.071 93 R CB -0.040 29.736 30.300 -0.872 0.000 1.116 93 R HN 0.153 nan 8.270 nan 0.000 0.524 94 F N 1.965 121.944 119.950 0.048 0.000 2.572 94 F HA 0.061 4.594 4.527 0.010 0.000 0.370 94 F C 0.292 176.091 175.800 -0.002 0.000 1.103 94 F CA 0.650 58.682 58.000 0.054 0.000 1.286 94 F CB 0.860 39.886 39.000 0.043 0.000 1.105 94 F HN -0.234 nan 8.300 nan 0.000 0.583 95 T N 5.196 119.038 114.554 -1.186 0.000 2.916 95 T HA 0.270 4.623 4.350 0.005 0.000 0.305 95 T C 0.514 174.392 174.700 -1.370 0.000 1.119 95 T CA -0.831 60.635 62.100 -1.056 0.000 1.008 95 T CB 1.580 70.191 68.868 -0.428 0.000 1.129 95 T HN 0.774 nan 8.240 nan 0.000 0.480 96 K N 1.450 121.286 120.400 -0.940 0.000 2.209 96 K HA -0.083 4.240 4.320 0.005 0.000 0.204 96 K C 1.479 177.949 176.600 -0.217 0.000 1.048 96 K CA 1.298 57.273 56.287 -0.520 0.000 0.940 96 K CB 0.081 32.408 32.500 -0.289 0.000 0.729 96 K HN 0.565 nan 8.250 nan 0.000 0.451 97 E N -0.204 119.846 120.200 -0.249 0.000 2.110 97 E HA -0.140 4.213 4.350 0.005 0.000 0.193 97 E C 1.930 178.459 176.600 -0.119 0.000 0.988 97 E CA 1.914 58.229 56.400 -0.141 0.000 0.804 97 E CB -0.187 29.441 29.700 -0.119 0.000 0.745 97 E HN 0.472 nan 8.360 nan 0.000 0.458 98 T N -4.727 109.736 114.554 -0.152 0.000 2.969 98 T HA 0.035 4.388 4.350 0.005 0.000 0.250 98 T C 0.376 175.031 174.700 -0.075 0.000 1.021 98 T CA -0.052 61.990 62.100 -0.097 0.000 1.003 98 T CB -0.117 68.722 68.868 -0.048 0.000 1.040 98 T HN 0.066 nan 8.240 nan 0.000 0.492 99 Y N 1.261 121.341 120.300 -0.366 0.000 4.705 99 Y HA -0.170 4.385 4.550 0.007 0.000 0.226 99 Y C 0.398 176.335 175.900 0.062 0.000 1.039 99 Y CA 0.379 58.367 58.100 -0.185 0.000 1.968 99 Y CB -2.158 36.012 38.460 -0.484 0.000 1.614 99 Y HN 0.397 nan 8.280 nan 0.000 0.619 100 D N -0.463 119.990 120.400 0.088 0.000 2.362 100 D HA 0.248 4.891 4.640 0.005 0.000 0.242 100 D C 0.508 176.982 176.300 0.290 0.000 1.132 100 D CA 0.295 54.373 54.000 0.130 0.000 0.907 100 D CB 0.094 40.964 40.800 0.117 0.000 1.195 100 D HN 0.058 nan 8.370 nan 0.000 0.429 101 F N -0.031 119.976 119.950 0.094 0.000 3.074 101 F HA -0.240 4.303 4.527 0.027 0.000 0.287 101 F C 0.417 176.108 175.800 -0.180 0.000 0.932 101 F CA 0.271 58.178 58.000 -0.156 0.000 0.995 101 F CB -1.385 37.395 39.000 -0.367 0.000 0.966 101 F HN 0.286 nan 8.300 nan 0.000 0.721 102 D N 2.204 122.637 120.400 0.054 0.000 2.517 102 D HA 0.504 5.147 4.640 0.005 0.000 0.220 102 D C -0.079 176.093 176.300 -0.213 0.000 1.158 102 D CA 0.314 54.316 54.000 0.002 0.000 0.992 102 D CB 0.092 41.013 40.800 0.202 0.000 1.058 102 D HN 0.443 nan 8.370 nan 0.000 0.516 103 I N 1.085 121.440 120.570 -0.359 0.000 2.787 103 I HA 0.642 4.815 4.170 0.005 0.000 0.294 103 I C -1.992 173.973 176.117 -0.254 0.000 1.365 103 I CA -0.518 60.551 61.300 -0.385 0.000 1.029 103 I CB 1.659 39.215 38.000 -0.741 0.000 1.313 103 I HN 0.276 nan 8.210 nan 0.000 0.431 104 A N 6.068 128.872 122.820 -0.026 0.000 2.549 104 A HA 0.815 5.138 4.320 0.005 0.000 0.297 104 A C -1.959 175.802 177.584 0.294 0.000 1.061 104 A CA -0.506 51.646 52.037 0.191 0.000 0.690 104 A CB 1.964 21.011 19.000 0.077 0.000 1.287 104 A HN 0.433 nan 8.150 nan 0.000 0.402 105 V N 1.873 122.013 119.914 0.376 0.000 2.715 105 V HA 0.576 4.699 4.120 0.005 0.000 0.310 105 V C -0.544 175.708 176.094 0.264 0.000 1.054 105 V CA -0.466 62.010 62.300 0.293 0.000 0.928 105 V CB 1.656 33.611 31.823 0.220 0.000 1.007 105 V HN 0.735 nan 8.190 nan 0.000 0.437 106 L N 4.347 125.735 121.223 0.276 0.000 2.333 106 L HA 0.642 4.985 4.340 0.005 0.000 0.280 106 L C -0.078 176.910 176.870 0.198 0.000 1.004 106 L CA -0.523 54.452 54.840 0.226 0.000 0.820 106 L CB 1.714 43.904 42.059 0.217 0.000 1.247 106 L HN 0.557 nan 8.230 nan 0.000 0.416 107 R N 3.486 124.046 120.500 0.099 0.000 2.312 107 R HA 0.613 4.956 4.340 0.005 0.000 0.311 107 R C -1.007 175.261 176.300 -0.052 0.000 1.004 107 R CA -0.583 55.432 56.100 -0.141 0.000 0.902 107 R CB 0.997 31.201 30.300 -0.160 0.000 1.073 107 R HN 0.604 nan 8.270 nan 0.000 0.457 108 L N 4.509 125.722 121.223 -0.016 0.000 2.399 108 L HA 0.254 4.597 4.340 0.005 0.000 0.266 108 L C 1.446 178.411 176.870 0.158 0.000 1.114 108 L CA -0.391 54.500 54.840 0.085 0.000 0.804 108 L CB 1.288 43.385 42.059 0.064 0.000 1.146 108 L HN 0.692 nan 8.230 nan 0.000 0.451 109 K N 0.066 120.538 120.400 0.120 0.000 2.097 109 K HA -0.059 4.264 4.320 0.005 0.000 0.205 109 K C 0.413 177.129 176.600 0.193 0.000 1.050 109 K CA 1.253 57.603 56.287 0.106 0.000 0.938 109 K CB 0.055 32.583 32.500 0.046 0.000 0.718 109 K HN 0.808 nan 8.250 nan 0.000 0.442 110 T N -0.410 114.263 114.554 0.200 0.000 2.893 110 T HA 0.364 4.717 4.350 0.005 0.000 0.293 110 T C -2.931 171.784 174.700 0.025 0.000 1.027 110 T CA -2.395 59.791 62.100 0.144 0.000 0.988 110 T CB 2.389 71.276 68.868 0.032 0.000 1.043 110 T HN -0.194 nan 8.240 nan 0.000 0.461 111 P HA 0.367 nan 4.420 nan 0.000 0.275 111 P C -0.312 176.801 177.300 -0.312 0.000 1.228 111 P CA -0.587 62.036 63.100 -0.796 0.000 0.786 111 P CB 0.715 31.761 31.700 -1.089 0.000 0.927 112 I N 1.429 121.742 120.570 -0.428 0.000 2.588 112 I HA 0.059 4.232 4.170 0.005 0.000 0.283 112 I C 0.971 176.856 176.117 -0.386 0.000 1.119 112 I CA 0.529 61.653 61.300 -0.293 0.000 1.419 112 I CB 0.186 38.015 38.000 -0.285 0.000 1.394 112 I HN 0.209 nan 8.210 nan 0.000 0.562 113 T N 6.975 121.418 114.554 -0.186 0.000 2.762 113 T HA 0.344 4.697 4.350 0.005 0.000 0.303 113 T C -0.162 174.503 174.700 -0.058 0.000 0.977 113 T CA -0.380 61.602 62.100 -0.197 0.000 0.961 113 T CB -0.225 68.594 68.868 -0.081 0.000 0.944 113 T HN 0.063 nan 8.240 nan 0.000 0.481 114 F N 4.872 124.809 119.950 -0.023 0.000 2.529 114 F HA 0.428 4.958 4.527 0.004 0.000 0.365 114 F C 1.365 177.158 175.800 -0.011 0.000 1.102 114 F CA -0.728 57.264 58.000 -0.013 0.000 1.271 114 F CB 0.178 39.177 39.000 -0.002 0.000 1.120 114 F HN 0.570 nan 8.300 nan 0.000 0.579 115 R N 1.591 122.203 120.500 0.188 0.000 3.061 115 R HA 0.538 4.881 4.340 0.005 0.000 0.265 115 R C -1.150 175.173 176.300 0.038 0.000 1.003 115 R CA -1.248 54.904 56.100 0.086 0.000 0.871 115 R CB 0.591 30.926 30.300 0.059 0.000 1.458 115 R HN 0.342 nan 8.270 nan 0.000 0.431 116 M N 2.830 122.437 119.600 0.011 0.000 2.338 116 M HA 0.096 4.579 4.480 0.005 0.000 0.360 116 M C -0.318 175.962 176.300 -0.034 0.000 1.547 116 M CA 0.844 56.133 55.300 -0.019 0.000 1.001 116 M CB -0.806 31.784 32.600 -0.017 0.000 2.008 116 M HN 0.728 nan 8.290 nan 0.000 0.464 117 N N 2.099 120.750 118.700 -0.081 0.000 2.878 117 N HA -0.146 4.597 4.740 0.005 0.000 0.247 117 N C -1.286 174.166 175.510 -0.098 0.000 1.021 117 N CA 1.002 53.983 53.050 -0.115 0.000 0.873 117 N CB -1.333 37.108 38.487 -0.078 0.000 1.128 117 N HN 0.496 nan 8.380 nan 0.000 0.571 118 V N -0.052 119.829 119.914 -0.055 0.000 2.498 118 V HA 0.812 4.935 4.120 0.005 0.000 0.283 118 V C -0.223 175.875 176.094 0.006 0.000 1.015 118 V CA -0.238 62.071 62.300 0.014 0.000 0.867 118 V CB 1.615 33.502 31.823 0.107 0.000 1.025 118 V HN 0.372 nan 8.190 nan 0.000 0.441 119 A N 6.654 129.396 122.820 -0.131 0.000 2.589 119 A HA 1.006 5.329 4.320 0.005 0.000 0.296 119 A C -3.263 174.181 177.584 -0.233 0.000 1.062 119 A CA -1.366 50.441 52.037 -0.383 0.000 0.686 119 A CB 2.514 21.366 19.000 -0.245 0.000 1.282 119 A HN 0.443 nan 8.150 nan 0.000 0.404 120 P HA 0.499 nan 4.420 nan 0.000 0.276 120 P C -0.137 177.219 177.300 0.093 0.000 1.244 120 P CA 0.019 63.065 63.100 -0.090 0.000 0.801 120 P CB 1.332 32.930 31.700 -0.171 0.000 1.006 121 A N 1.476 124.322 122.820 0.042 0.000 2.302 121 A HA 0.409 4.732 4.320 0.005 0.000 0.285 121 A C 0.096 177.565 177.584 -0.191 0.000 1.105 121 A CA -0.414 51.440 52.037 -0.306 0.000 0.816 121 A CB -0.100 18.568 19.000 -0.552 0.000 1.067 121 A HN 0.630 nan 8.150 nan 0.000 0.489 122 C N 1.638 120.766 119.300 -0.287 0.000 2.452 122 C HA 0.474 4.937 4.460 0.005 0.000 0.379 122 C C 0.986 176.018 174.990 0.069 0.000 1.275 122 C CA -0.461 58.462 59.018 -0.158 0.000 2.056 122 C CB -0.986 26.506 27.740 -0.412 0.000 2.506 122 C HN 0.737 nan 8.230 nan 0.000 0.560 123 L N 1.685 122.994 121.223 0.143 0.000 2.600 123 L HA 0.374 4.717 4.340 0.005 0.000 0.221 123 L C 0.614 177.666 176.870 0.302 0.000 1.197 123 L CA -0.279 54.688 54.840 0.211 0.000 0.838 123 L CB 0.230 42.379 42.059 0.149 0.000 1.474 123 L HN 0.631 nan 8.230 nan 0.000 0.514 124 E N -0.210 120.032 120.200 0.069 0.000 2.179 124 E HA 0.203 4.556 4.350 0.005 0.000 0.275 124 E C 0.201 176.855 176.600 0.089 0.000 0.945 124 E CA -0.515 55.919 56.400 0.056 0.000 0.792 124 E CB 2.393 32.087 29.700 -0.011 0.000 1.125 124 E HN 0.366 nan 8.360 nan 0.000 0.397 125 R N 2.451 122.984 120.500 0.056 0.000 2.097 125 R HA -0.208 4.135 4.340 0.005 0.000 0.236 125 R C 0.942 177.242 176.300 -0.000 0.000 1.135 125 R CA 2.201 58.316 56.100 0.026 0.000 0.934 125 R CB 0.038 30.348 30.300 0.016 0.000 0.846 125 R HN 0.519 nan 8.270 nan 0.000 0.431 126 D N -0.664 119.744 120.400 0.014 0.000 2.117 126 D HA -0.200 4.443 4.640 0.005 0.000 0.197 126 D C 1.471 177.764 176.300 -0.011 0.000 0.987 126 D CA 1.181 55.175 54.000 -0.010 0.000 0.829 126 D CB -0.518 40.284 40.800 0.004 0.000 0.961 126 D HN 0.425 nan 8.370 nan 0.000 0.460 127 W N 1.965 123.161 121.300 -0.173 0.000 2.388 127 W HA -0.070 4.592 4.660 0.004 0.000 0.294 127 W C 2.363 178.707 176.519 -0.292 0.000 1.212 127 W CA 2.090 59.291 57.345 -0.240 0.000 1.271 127 W CB -0.217 29.079 29.460 -0.272 0.000 1.126 127 W HN -0.038 nan 8.180 nan 0.000 0.535 128 A N 0.433 123.166 122.820 -0.146 0.000 1.908 128 A HA -0.261 4.062 4.320 0.005 0.000 0.218 128 A C 1.867 179.206 177.584 -0.409 0.000 1.181 128 A CA 2.032 53.866 52.037 -0.339 0.000 0.627 128 A CB -0.881 18.049 19.000 -0.116 0.000 0.818 128 A HN 0.482 nan 8.150 nan 0.000 0.445 129 E N 0.212 120.238 120.200 -0.290 0.000 2.072 129 E HA -0.112 4.241 4.350 0.005 0.000 0.191 129 E C 1.640 178.037 176.600 -0.338 0.000 0.985 129 E CA 1.302 57.531 56.400 -0.285 0.000 0.801 129 E CB -0.227 29.358 29.700 -0.191 0.000 0.750 129 E HN 0.711 nan 8.360 nan 0.000 0.452 130 S N 0.483 115.969 115.700 -0.357 0.000 2.768 130 S HA 0.081 4.554 4.470 0.005 0.000 0.246 130 S C 1.094 175.414 174.600 -0.466 0.000 1.006 130 S CA -0.166 57.825 58.200 -0.349 0.000 1.075 130 S CB 0.032 63.077 63.200 -0.258 0.000 0.786 130 S HN 0.128 nan 8.310 nan 0.000 0.468 131 M N 0.409 119.638 119.600 -0.618 0.000 2.801 131 M HA -0.230 4.253 4.480 0.005 0.000 0.148 131 M C 1.387 177.109 176.300 -0.964 0.000 0.695 131 M CA 2.216 56.949 55.300 -0.946 0.000 0.559 131 M CB -3.255 28.943 32.600 -0.670 0.000 2.057 131 M HN 0.820 nan 8.290 nan 0.000 0.278 132 T N -2.643 111.546 114.554 -0.607 0.000 3.107 132 T HA 0.150 4.503 4.350 0.005 0.000 0.249 132 T C 0.866 175.378 174.700 -0.313 0.000 1.096 132 T CA 0.024 61.873 62.100 -0.419 0.000 1.012 132 T CB 0.308 68.987 68.868 -0.315 0.000 0.977 132 T HN 0.412 nan 8.240 nan 0.000 0.527 133 Q N 1.395 121.004 119.800 -0.318 0.000 2.417 133 Q HA 0.300 4.643 4.340 0.005 0.000 0.241 133 Q C 1.066 177.077 176.000 0.019 0.000 1.008 133 Q CA -0.029 55.714 55.803 -0.100 0.000 0.901 133 Q CB 1.102 29.844 28.738 0.006 0.000 1.259 133 Q HN 0.354 nan 8.270 nan 0.000 0.489 134 K N 0.166 120.605 120.400 0.065 0.000 2.032 134 K HA -0.113 4.210 4.320 0.005 0.000 0.209 134 K C 0.958 177.686 176.600 0.214 0.000 1.048 134 K CA 1.708 58.059 56.287 0.108 0.000 0.927 134 K CB 0.032 32.566 32.500 0.057 0.000 0.712 134 K HN 0.810 nan 8.250 nan 0.000 0.441 135 T N -2.824 111.851 114.554 0.202 0.000 2.896 135 T HA 0.638 4.991 4.350 0.005 0.000 0.297 135 T C -0.091 174.638 174.700 0.048 0.000 1.108 135 T CA -0.886 61.266 62.100 0.086 0.000 1.004 135 T CB 2.301 71.183 68.868 0.023 0.000 1.159 135 T HN 0.142 nan 8.240 nan 0.000 0.499 136 G N 0.237 108.907 108.800 -0.216 0.000 3.013 136 G HA2 0.704 4.667 3.960 0.005 0.000 0.278 136 G HA3 0.704 4.667 3.960 0.005 0.000 0.278 136 G C -1.371 173.313 174.900 -0.360 0.000 1.353 136 G CA -1.002 43.879 45.100 -0.364 0.000 1.043 136 G HN 0.760 nan 8.290 nan 0.000 0.523 137 I N 0.848 121.170 120.570 -0.414 0.000 2.447 137 I HA 0.390 4.563 4.170 0.005 0.000 0.287 137 I C -0.431 175.563 176.117 -0.205 0.000 1.023 137 I CA -0.749 60.441 61.300 -0.183 0.000 1.083 137 I CB 1.087 39.098 38.000 0.019 0.000 1.245 137 I HN 0.240 nan 8.210 nan 0.000 0.434 138 V N 6.616 126.483 119.914 -0.079 0.000 2.630 138 V HA 0.827 4.950 4.120 0.005 0.000 0.305 138 V C -0.114 176.015 176.094 0.058 0.000 1.046 138 V CA -0.044 62.289 62.300 0.055 0.000 0.934 138 V CB 2.100 34.047 31.823 0.206 0.000 1.003 138 V HN 0.977 nan 8.190 nan 0.000 0.451 139 S N 3.567 119.314 115.700 0.078 0.000 2.579 139 S HA 1.019 5.492 4.470 0.005 0.000 0.272 139 S C -0.455 174.142 174.600 -0.005 0.000 1.141 139 S CA -0.118 58.087 58.200 0.008 0.000 0.843 139 S CB 1.766 64.961 63.200 -0.008 0.000 1.122 139 S HN 1.936 nan 8.310 nan 0.000 0.468 140 G N -0.240 108.496 108.800 -0.108 0.000 2.322 140 G HA2 0.470 4.433 3.960 0.005 0.000 0.295 140 G HA3 0.470 4.433 3.960 0.005 0.000 0.295 140 G C -1.248 173.507 174.900 -0.243 0.000 1.369 140 G CA -0.817 44.223 45.100 -0.100 0.000 0.821 140 G HN 0.569 nan 8.290 nan 0.000 0.536 141 F N 1.335 121.280 119.950 -0.009 0.000 2.641 141 F HA 0.394 4.924 4.527 0.004 0.000 0.302 141 F C 1.787 177.584 175.800 -0.005 0.000 1.098 141 F CA 0.306 58.301 58.000 -0.009 0.000 1.318 141 F CB 0.838 39.828 39.000 -0.017 0.000 1.035 141 F HN 0.638 nan 8.300 nan 0.000 0.551 142 G N 0.320 109.191 108.800 0.119 0.000 2.553 142 G HA2 0.283 4.246 3.960 0.005 0.000 0.278 142 G HA3 0.283 4.246 3.960 0.005 0.000 0.278 142 G C 0.018 174.946 174.900 0.046 0.000 1.349 142 G CA -0.800 44.348 45.100 0.080 0.000 1.037 142 G HN 0.107 nan 8.290 nan 0.000 0.508 143 R N -1.004 119.507 120.500 0.018 0.000 2.698 143 R HA 0.103 4.446 4.340 0.005 0.000 0.266 143 R C 1.514 177.802 176.300 -0.019 0.000 1.026 143 R CA 0.777 56.860 56.100 -0.028 0.000 1.102 143 R CB 0.211 30.466 30.300 -0.075 0.000 0.978 143 R HN 0.651 nan 8.270 nan 0.000 0.436 144 T N -1.524 113.015 114.554 -0.024 0.000 3.081 144 T HA 0.022 4.375 4.350 0.005 0.000 0.250 144 T C 0.235 175.015 174.700 0.133 0.000 1.100 144 T CA 0.320 62.451 62.100 0.050 0.000 1.038 144 T CB -0.314 68.606 68.868 0.087 0.000 0.962 144 T HN 0.896 nan 8.240 nan 0.000 0.516 148 K N 1.292 121.669 120.400 -0.039 0.000 2.410 148 K HA 0.313 4.636 4.320 0.005 0.000 0.200 148 K C 0.528 176.999 176.600 -0.215 0.000 1.023 148 K CA 0.479 56.736 56.287 -0.050 0.000 1.149 148 K CB 1.027 33.571 32.500 0.073 0.000 0.859 148 K HN 0.180 nan 8.250 nan 0.000 0.514 149 G N 0.846 109.250 108.800 -0.659 0.000 2.543 149 G HA2 0.329 4.292 3.960 0.005 0.000 0.290 149 G HA3 0.329 4.292 3.960 0.005 0.000 0.290 149 G C -0.297 174.443 174.900 -0.267 0.000 1.310 149 G CA -0.576 44.071 45.100 -0.756 0.000 1.025 149 G HN 0.094 nan 8.290 nan 0.000 0.502 150 R N -0.664 119.748 120.500 -0.147 0.000 2.549 150 R HA 0.273 4.616 4.340 0.005 0.000 0.267 150 R C 0.209 176.491 176.300 -0.030 0.000 1.045 150 R CA -0.446 55.625 56.100 -0.049 0.000 1.115 150 R CB 0.850 31.148 30.300 -0.002 0.000 1.121 150 R HN 0.542 nan 8.270 nan 0.000 0.543 151 Q N 0.291 120.097 119.800 0.010 0.000 2.394 151 Q HA 0.078 4.421 4.340 0.005 0.000 0.248 151 Q C -0.244 175.796 176.000 0.067 0.000 0.992 151 Q CA 0.080 55.910 55.803 0.045 0.000 0.888 151 Q CB 1.237 30.016 28.738 0.069 0.000 1.257 151 Q HN 0.375 nan 8.270 nan 0.000 0.462 152 S N 0.239 115.996 115.700 0.096 0.000 2.523 152 S HA 0.056 4.529 4.470 0.005 0.000 0.275 152 S C 1.120 175.833 174.600 0.187 0.000 1.281 152 S CA -0.374 57.890 58.200 0.106 0.000 1.050 152 S CB 0.571 63.811 63.200 0.066 0.000 0.937 152 S HN 0.703 nan 8.310 nan 0.000 0.492 153 T N 2.958 117.597 114.554 0.142 0.000 3.072 153 T HA 0.162 4.515 4.350 0.005 0.000 0.266 153 T C 0.669 175.513 174.700 0.239 0.000 1.127 153 T CA 0.501 62.699 62.100 0.164 0.000 1.107 153 T CB -0.088 68.833 68.868 0.089 0.000 0.910 153 T HN 0.546 nan 8.240 nan 0.000 0.513 154 R N 0.493 121.097 120.500 0.172 0.000 2.514 154 R HA 0.568 4.911 4.340 0.005 0.000 0.301 154 R C -1.056 175.177 176.300 -0.112 0.000 0.962 154 R CA -1.102 55.057 56.100 0.099 0.000 0.882 154 R CB 1.511 31.829 30.300 0.030 0.000 1.143 154 R HN 0.152 nan 8.270 nan 0.000 0.452 155 L N 2.916 123.921 121.223 -0.364 0.000 2.455 155 L HA 0.131 4.474 4.340 0.005 0.000 0.272 155 L C -0.602 176.021 176.870 -0.412 0.000 1.174 155 L CA 0.922 55.240 54.840 -0.870 0.000 0.869 155 L CB 0.152 41.708 42.059 -0.839 0.000 1.130 155 L HN 0.473 nan 8.230 nan 0.000 0.474 156 K N 5.284 125.463 120.400 -0.368 0.000 2.281 156 K HA 0.726 5.049 4.320 0.005 0.000 0.242 156 K C -0.888 175.623 176.600 -0.149 0.000 0.971 156 K CA -0.912 55.261 56.287 -0.191 0.000 0.834 156 K CB 2.060 34.489 32.500 -0.117 0.000 1.181 156 K HN 0.676 nan 8.250 nan 0.000 0.435 157 M N 0.552 120.098 119.600 -0.091 0.000 2.572 157 M HA 0.669 5.152 4.480 0.005 0.000 0.299 157 M C -1.656 174.629 176.300 -0.024 0.000 1.205 157 M CA -1.001 54.267 55.300 -0.053 0.000 0.876 157 M CB 1.658 34.225 32.600 -0.054 0.000 1.728 157 M HN 0.441 nan 8.290 nan 0.000 0.458 158 L N 0.728 121.947 121.223 -0.006 0.000 2.493 158 L HA 0.597 4.940 4.340 0.005 0.000 0.265 158 L C -1.324 175.544 176.870 -0.004 0.000 0.954 158 L CA -0.167 54.675 54.840 0.004 0.000 0.844 158 L CB 2.369 44.441 42.059 0.021 0.000 1.302 158 L HN 0.992 nan 8.230 nan 0.000 0.405 159 E N 3.445 123.644 120.200 -0.001 0.000 2.259 159 E HA 0.573 4.926 4.350 0.005 0.000 0.281 159 E C -1.227 175.365 176.600 -0.013 0.000 1.037 159 E CA -0.580 55.812 56.400 -0.013 0.000 0.854 159 E CB 1.016 30.720 29.700 0.006 0.000 1.051 159 E HN 0.549 nan 8.360 nan 0.000 0.409 160 V N 2.526 122.410 119.914 -0.050 0.000 2.483 160 V HA 0.509 4.632 4.120 0.005 0.000 0.297 160 V C -2.612 173.443 176.094 -0.065 0.000 1.027 160 V CA -2.800 59.483 62.300 -0.029 0.000 0.855 160 V CB 1.192 33.014 31.823 -0.002 0.000 0.995 160 V HN 0.616 nan 8.190 nan 0.000 0.424 161 P HA 0.187 nan 4.420 nan 0.000 0.266 161 P C -0.768 176.524 177.300 -0.015 0.000 1.195 161 P CA 0.304 63.411 63.100 0.012 0.000 0.768 161 P CB 0.104 31.832 31.700 0.047 0.000 0.838 162 Y N 1.142 121.456 120.300 0.024 0.000 2.610 162 Y HA 0.147 4.700 4.550 0.004 0.000 0.332 162 Y C 0.861 176.731 175.900 -0.051 0.000 1.201 162 Y CA 0.655 58.757 58.100 0.003 0.000 1.465 162 Y CB 0.219 38.646 38.460 -0.055 0.000 1.283 162 Y HN 0.065 nan 8.280 nan 0.000 0.563 163 V N 3.592 123.552 119.914 0.078 0.000 2.495 163 V HA 0.101 4.224 4.120 0.005 0.000 0.298 163 V C -0.392 175.653 176.094 -0.081 0.000 1.031 163 V CA -1.424 60.800 62.300 -0.128 0.000 0.871 163 V CB 1.731 33.254 31.823 -0.500 0.000 0.988 163 V HN 0.746 nan 8.190 nan 0.000 0.432 164 D N 2.965 123.311 120.400 -0.091 0.000 2.583 164 D HA -0.073 4.570 4.640 0.005 0.000 0.232 164 D C 1.385 177.653 176.300 -0.054 0.000 1.128 164 D CA 0.559 54.522 54.000 -0.061 0.000 0.859 164 D CB 0.667 41.435 40.800 -0.054 0.000 1.169 164 D HN 0.553 nan 8.370 nan 0.000 0.481 165 R N 3.105 123.590 120.500 -0.024 0.000 2.091 165 R HA -0.214 4.129 4.340 0.005 0.000 0.238 165 R C 1.393 177.696 176.300 0.004 0.000 1.136 165 R CA 1.478 57.578 56.100 -0.001 0.000 0.959 165 R CB -0.068 30.236 30.300 0.006 0.000 0.856 165 R HN 0.554 nan 8.270 nan 0.000 0.437 166 N N 0.208 118.907 118.700 -0.001 0.000 2.069 166 N HA -0.135 4.608 4.740 0.005 0.000 0.191 166 N C 1.804 177.326 175.510 0.021 0.000 1.031 166 N CA 1.822 54.878 53.050 0.010 0.000 0.852 166 N CB -0.457 38.032 38.487 0.004 0.000 1.018 166 N HN 0.150 nan 8.380 nan 0.000 0.423 167 S N 0.360 116.064 115.700 0.007 0.000 2.370 167 S HA -0.145 4.328 4.470 0.005 0.000 0.226 167 S C 2.273 176.912 174.600 0.066 0.000 1.033 167 S CA 0.874 59.093 58.200 0.031 0.000 1.011 167 S CB -0.583 62.610 63.200 -0.012 0.000 0.852 167 S HN 0.530 nan 8.310 nan 0.000 0.457 168 c N 2.090 120.690 118.600 0.000 0.000 2.413 168 c HA -0.113 4.460 4.570 0.005 0.000 0.277 168 c C 2.513 176.669 174.090 0.110 0.000 1.228 168 c CA 1.163 57.518 56.329 0.043 0.000 1.731 168 c CB -1.128 41.379 42.510 -0.004 0.000 2.042 168 c HN 0.552 nan 8.230 nan 0.000 0.468 169 K N 0.163 120.613 120.400 0.084 0.000 2.026 169 K HA -0.100 4.223 4.320 0.005 0.000 0.208 169 K C 1.900 178.556 176.600 0.092 0.000 1.048 169 K CA 1.505 57.847 56.287 0.093 0.000 0.929 169 K CB -0.333 32.208 32.500 0.067 0.000 0.713 169 K HN 0.523 nan 8.250 nan 0.000 0.439 170 L N 1.054 122.326 121.223 0.081 0.000 2.083 170 L HA -0.185 4.158 4.340 0.005 0.000 0.209 170 L C 2.562 179.482 176.870 0.083 0.000 1.083 170 L CA 1.372 56.254 54.840 0.071 0.000 0.752 170 L CB -0.562 41.534 42.059 0.062 0.000 0.899 170 L HN 0.290 nan 8.230 nan 0.000 0.433 171 S N -2.086 113.691 115.700 0.128 0.000 2.481 171 S HA -0.063 4.410 4.470 0.005 0.000 0.231 171 S C 1.132 175.797 174.600 0.108 0.000 0.996 171 S CA 0.276 58.551 58.200 0.125 0.000 0.942 171 S CB -0.120 63.218 63.200 0.231 0.000 0.768 171 S HN 0.265 nan 8.310 nan 0.000 0.520 172 S N 0.294 116.076 115.700 0.137 0.000 2.489 172 S HA 0.499 4.972 4.470 0.005 0.000 0.291 172 S C 0.667 175.344 174.600 0.128 0.000 1.151 172 S CA -0.695 57.622 58.200 0.196 0.000 1.082 172 S CB 1.378 64.748 63.200 0.282 0.000 1.019 172 S HN 0.338 nan 8.310 nan 0.000 0.492 173 S N 3.352 119.108 115.700 0.094 0.000 2.562 173 S HA 0.253 4.726 4.470 0.005 0.000 0.221 173 S C -0.457 173.842 174.600 -0.501 0.000 0.975 173 S CA 0.304 58.361 58.200 -0.239 0.000 0.918 173 S CB -0.277 62.672 63.200 -0.418 0.000 0.772 173 S HN 0.640 nan 8.310 nan 0.000 0.531 174 F N 0.072 120.077 119.950 0.093 0.000 2.577 174 F HA 0.512 5.041 4.527 0.003 0.000 0.318 174 F C 0.082 175.942 175.800 0.101 0.000 1.065 174 F CA -1.400 56.614 58.000 0.023 0.000 0.929 174 F CB 0.798 39.699 39.000 -0.166 0.000 1.237 174 F HN -0.162 nan 8.300 nan 0.000 0.468 175 I N 3.860 124.569 120.570 0.231 0.000 2.683 175 I HA -0.002 4.171 4.170 0.005 0.000 0.286 175 I C -0.386 175.880 176.117 0.250 0.000 1.175 175 I CA 0.170 61.577 61.300 0.179 0.000 1.429 175 I CB 0.232 38.297 38.000 0.108 0.000 1.371 175 I HN 0.213 nan 8.210 nan 0.000 0.569 176 I N 6.511 127.212 120.570 0.219 0.000 2.291 176 I HA 0.135 4.308 4.170 0.005 0.000 0.290 176 I C 0.863 177.059 176.117 0.132 0.000 1.050 176 I CA -0.252 61.178 61.300 0.216 0.000 1.245 176 I CB 0.382 38.483 38.000 0.169 0.000 1.405 176 I HN 0.572 nan 8.210 nan 0.000 0.478 177 T N 2.859 117.483 114.554 0.118 0.000 2.788 177 T HA 0.167 4.520 4.350 0.005 0.000 0.280 177 T C 0.949 175.659 174.700 0.016 0.000 0.984 177 T CA -0.502 61.623 62.100 0.042 0.000 0.972 177 T CB 1.309 70.171 68.868 -0.010 0.000 1.039 177 T HN 0.475 nan 8.240 nan 0.000 0.530 178 Q N 0.382 120.163 119.800 -0.031 0.000 2.500 178 Q HA -0.008 4.335 4.340 0.005 0.000 0.213 178 Q C 1.034 176.985 176.000 -0.081 0.000 0.974 178 Q CA 0.571 56.346 55.803 -0.047 0.000 0.918 178 Q CB -0.218 28.482 28.738 -0.065 0.000 0.980 178 Q HN 0.592 nan 8.270 nan 0.000 0.505 179 N N -0.139 118.488 118.700 -0.122 0.000 2.370 179 N HA 0.113 4.856 4.740 0.005 0.000 0.198 179 N C 0.094 175.655 175.510 0.085 0.000 1.156 179 N CA 0.367 53.351 53.050 -0.110 0.000 0.839 179 N CB 0.393 38.720 38.487 -0.267 0.000 0.989 179 N HN 0.262 nan 8.380 nan 0.000 0.468 180 M N 0.184 119.845 119.600 0.102 0.000 2.572 180 M HA 0.444 4.927 4.480 0.005 0.000 0.299 180 M C -1.204 175.211 176.300 0.193 0.000 1.205 180 M CA -1.028 54.350 55.300 0.130 0.000 0.876 180 M CB 2.587 35.264 32.600 0.128 0.000 1.728 180 M HN -0.070 nan 8.290 nan 0.000 0.458 181 F N -0.850 119.119 119.950 0.031 0.000 2.626 181 F HA 0.809 5.338 4.527 0.004 0.000 0.311 181 F C -1.417 174.394 175.800 0.017 0.000 1.088 181 F CA -1.178 56.827 58.000 0.008 0.000 0.949 181 F CB 0.850 39.853 39.000 0.005 0.000 1.322 181 F HN 0.482 nan 8.300 nan 0.000 0.461 182 c N 2.563 121.212 118.600 0.082 0.000 2.365 182 c HA 0.949 5.522 4.570 0.005 0.000 0.351 182 c C 0.277 174.413 174.090 0.078 0.000 1.240 182 c CA 0.290 56.610 56.329 -0.015 0.000 2.062 182 c CB 0.127 42.574 42.510 -0.105 0.000 2.387 182 c HN 1.076 nan 8.230 nan 0.000 0.537 183 A N 2.408 125.283 122.820 0.092 0.000 2.587 183 A HA 0.974 5.297 4.320 0.005 0.000 0.293 183 A C -0.103 177.589 177.584 0.180 0.000 1.087 183 A CA 0.366 52.440 52.037 0.062 0.000 0.692 183 A CB 1.123 20.046 19.000 -0.129 0.000 1.291 183 A HN 2.194 nan 8.150 nan 0.000 0.407 184 G N -0.415 108.467 108.800 0.137 0.000 2.301 184 G HA2 0.278 4.241 3.960 0.005 0.000 0.194 184 G HA3 0.278 4.241 3.960 0.005 0.000 0.194 184 G C 1.061 176.107 174.900 0.243 0.000 1.266 184 G CA 0.742 45.957 45.100 0.191 0.000 1.210 184 G HN 2.269 nan 8.290 nan 0.000 0.524 185 T N -0.582 113.957 114.554 -0.024 0.000 2.902 185 T HA -0.255 4.098 4.350 0.005 0.000 0.260 185 T C 1.202 175.897 174.700 -0.010 0.000 1.064 185 T CA 2.416 64.501 62.100 -0.026 0.000 1.152 185 T CB -0.384 68.476 68.868 -0.012 0.000 0.810 185 T HN 0.734 nan 8.240 nan 0.000 0.523 186 K N 1.674 122.080 120.400 0.010 0.000 2.451 186 K HA -0.012 4.311 4.320 0.005 0.000 0.280 186 K C 0.122 176.729 176.600 0.012 0.000 1.020 186 K CA -0.125 56.171 56.287 0.016 0.000 1.008 186 K CB 0.332 32.849 32.500 0.029 0.000 0.917 186 K HN 0.219 nan 8.250 nan 0.000 0.478 187 Q N 3.944 123.750 119.800 0.010 0.000 3.184 187 Q HA 0.074 4.417 4.340 0.005 0.000 0.288 187 Q C -0.949 175.065 176.000 0.022 0.000 1.412 187 Q CA 0.584 56.394 55.803 0.012 0.000 0.991 187 Q CB 0.034 28.777 28.738 0.008 0.000 1.688 187 Q HN 0.506 nan 8.270 nan 0.000 0.554 188 E N 0.802 121.018 120.200 0.027 0.000 2.290 188 E HA 0.472 4.825 4.350 0.005 0.000 0.274 188 E C -1.259 175.368 176.600 0.044 0.000 0.889 188 E CA -0.496 55.925 56.400 0.035 0.000 0.760 188 E CB 1.874 31.596 29.700 0.036 0.000 1.206 188 E HN 0.095 nan 8.360 nan 0.000 0.419 189 D N 0.399 120.826 120.400 0.045 0.000 2.755 189 D HA 0.435 5.078 4.640 0.005 0.000 0.277 189 D C -1.414 174.914 176.300 0.047 0.000 1.261 189 D CA -0.343 53.687 54.000 0.051 0.000 0.759 189 D CB 1.577 42.391 40.800 0.024 0.000 1.279 189 D HN 0.448 nan 8.370 nan 0.000 0.420 190 A N -0.074 122.774 122.820 0.047 0.000 2.280 190 A HA 0.708 5.031 4.320 0.005 0.000 0.268 190 A C 0.129 177.707 177.584 -0.009 0.000 1.111 190 A CA -0.033 52.017 52.037 0.021 0.000 0.814 190 A CB 0.551 19.556 19.000 0.009 0.000 1.093 190 A HN 0.677 nan 8.150 nan 0.000 0.498 191 c N -2.031 116.568 118.600 -0.003 0.000 3.293 191 c HA 0.561 5.134 4.570 0.005 0.000 0.362 191 c C -0.575 173.526 174.090 0.018 0.000 1.539 191 c CA -0.477 55.851 56.329 -0.001 0.000 1.201 191 c CB 0.927 43.438 42.510 0.002 0.000 1.770 191 c HN 1.103 nan 8.230 nan 0.000 0.440 192 Q N 0.674 120.489 119.800 0.024 0.000 2.283 192 Q HA 0.420 4.763 4.340 0.005 0.000 0.301 192 Q C 0.950 176.987 176.000 0.061 0.000 1.063 192 Q CA 2.419 58.253 55.803 0.052 0.000 0.952 192 Q CB 0.156 28.919 28.738 0.042 0.000 1.166 192 Q HN 1.869 nan 8.270 nan 0.000 0.381 193 G N 3.829 112.679 108.800 0.084 0.000 2.254 193 G HA2 -0.224 3.739 3.960 0.005 0.000 0.225 193 G HA3 -0.224 3.739 3.960 0.005 0.000 0.225 193 G C 0.541 175.475 174.900 0.058 0.000 1.003 193 G CA 0.229 45.375 45.100 0.076 0.000 0.622 193 G HN 0.669 nan 8.290 nan 0.000 0.507 194 D N 1.047 121.480 120.400 0.056 0.000 2.305 194 D HA 0.197 4.840 4.640 0.005 0.000 0.206 194 D C 1.442 177.766 176.300 0.040 0.000 0.974 194 D CA 0.751 54.781 54.000 0.049 0.000 0.871 194 D CB 0.056 40.881 40.800 0.041 0.000 0.947 194 D HN 0.358 nan 8.370 nan 0.000 0.516 195 S N -0.588 115.147 115.700 0.058 0.000 2.561 195 S HA 0.261 4.734 4.470 0.005 0.000 0.294 195 S C 1.563 176.146 174.600 -0.030 0.000 1.294 195 S CA 0.941 59.192 58.200 0.084 0.000 1.055 195 S CB 0.837 64.201 63.200 0.273 0.000 0.819 195 S HN 0.488 nan 8.310 nan 0.000 0.503 196 G N 1.954 110.737 108.800 -0.029 0.000 2.253 196 G HA2 -0.206 3.757 3.960 0.005 0.000 0.251 196 G HA3 -0.206 3.757 3.960 0.005 0.000 0.251 196 G C 0.460 175.365 174.900 0.008 0.000 0.998 196 G CA 0.141 45.198 45.100 -0.071 0.000 0.621 196 G HN 1.123 nan 8.290 nan 0.000 0.524 197 G N 0.446 109.274 108.800 0.046 0.000 2.563 197 G HA2 0.615 4.578 3.960 0.005 0.000 0.283 197 G HA3 0.615 4.578 3.960 0.005 0.000 0.283 197 G C -2.447 172.551 174.900 0.163 0.000 1.309 197 G CA -0.520 44.639 45.100 0.099 0.000 1.022 197 G HN 0.280 nan 8.290 nan 0.000 0.501 198 P HA 0.157 nan 4.420 nan 0.000 0.281 198 P C -0.803 176.643 177.300 0.244 0.000 1.252 198 P CA -0.088 63.138 63.100 0.211 0.000 0.778 198 P CB 0.921 32.761 31.700 0.233 0.000 0.895 199 H N 3.693 122.855 119.070 0.155 0.000 2.551 199 H HA 0.453 5.012 4.556 0.006 0.000 0.321 199 H C -1.018 174.351 175.328 0.067 0.000 1.028 199 H CA -0.627 55.471 56.048 0.083 0.000 1.215 199 H CB 0.943 30.711 29.762 0.011 0.000 1.414 199 H HN 0.189 nan 8.280 nan 0.000 0.480 200 V N 2.737 122.588 119.914 -0.105 0.000 2.914 200 V HA 0.670 4.793 4.120 0.005 0.000 0.314 200 V C -0.307 175.786 176.094 -0.001 0.000 1.084 200 V CA -0.774 61.525 62.300 -0.001 0.000 0.963 200 V CB 1.928 33.688 31.823 -0.106 0.000 1.025 200 V HN 0.733 nan 8.190 nan 0.000 0.432 201 T N 2.821 117.453 114.554 0.129 0.000 2.848 201 T HA 0.526 4.879 4.350 0.005 0.000 0.285 201 T C -0.418 174.349 174.700 0.112 0.000 0.995 201 T CA -0.480 61.700 62.100 0.134 0.000 0.970 201 T CB 1.570 70.559 68.868 0.201 0.000 0.976 201 T HN 0.917 nan 8.240 nan 0.000 0.441 202 R N 2.410 122.887 120.500 -0.040 0.000 2.357 202 R HA 0.538 4.881 4.340 0.005 0.000 0.296 202 R C -1.477 174.838 176.300 0.026 0.000 1.052 202 R CA -0.450 55.455 56.100 -0.326 0.000 0.988 202 R CB 0.451 30.422 30.300 -0.548 0.000 1.025 202 R HN 0.587 nan 8.270 nan 0.000 0.469 203 F N 4.377 124.325 119.950 -0.003 0.000 2.579 203 F HA 0.258 4.789 4.527 0.006 0.000 0.325 203 F C -0.579 175.285 175.800 0.106 0.000 1.162 203 F CA -0.702 57.362 58.000 0.106 0.000 0.946 203 F CB 1.102 40.264 39.000 0.271 0.000 1.211 203 F HN 0.657 nan 8.300 nan 0.000 0.447 204 K N 6.021 126.100 120.400 -0.536 0.000 3.730 204 K HA -0.255 4.068 4.320 0.005 0.000 0.276 204 K C -0.360 176.178 176.600 -0.102 0.000 0.904 204 K CA 1.146 57.245 56.287 -0.314 0.000 0.741 204 K CB -1.068 31.247 32.500 -0.308 0.000 1.542 204 K HN 0.842 nan 8.250 nan 0.000 0.446 205 D N -2.198 118.129 120.400 -0.122 0.000 3.077 205 D HA -0.144 4.499 4.640 0.005 0.000 0.217 205 D C -0.424 175.867 176.300 -0.016 0.000 1.162 205 D CA 1.996 55.966 54.000 -0.049 0.000 0.943 205 D CB -1.068 39.742 40.800 0.018 0.000 1.122 205 D HN 0.515 nan 8.370 nan 0.000 0.413 206 T N 0.367 114.874 114.554 -0.078 0.000 2.824 206 T HA 0.472 4.825 4.350 0.005 0.000 0.282 206 T C -0.298 174.225 174.700 -0.295 0.000 0.993 206 T CA -0.505 61.539 62.100 -0.094 0.000 0.967 206 T CB 1.148 69.974 68.868 -0.069 0.000 0.960 206 T HN -0.110 nan 8.240 nan 0.000 0.441 207 Y N 2.139 122.270 120.300 -0.282 0.000 2.326 207 Y HA 0.566 5.119 4.550 0.004 0.000 0.337 207 Y C -0.254 175.270 175.900 -0.627 0.000 1.023 207 Y CA -1.049 56.833 58.100 -0.364 0.000 1.143 207 Y CB 0.561 38.695 38.460 -0.544 0.000 1.183 207 Y HN 0.534 nan 8.280 nan 0.000 0.485 208 F N 1.493 121.415 119.950 -0.047 0.000 2.480 208 F HA 0.517 5.047 4.527 0.004 0.000 0.329 208 F C -0.283 175.497 175.800 -0.033 0.000 1.091 208 F CA -1.322 56.667 58.000 -0.017 0.000 0.972 208 F CB 1.274 40.334 39.000 0.100 0.000 1.150 208 F HN 0.057 nan 8.300 nan 0.000 0.467 209 V N 2.119 122.112 119.914 0.131 0.000 2.521 209 V HA 0.150 4.273 4.120 0.005 0.000 0.286 209 V C 0.608 176.829 176.094 0.210 0.000 1.034 209 V CA 0.476 62.847 62.300 0.118 0.000 1.045 209 V CB 0.657 32.547 31.823 0.111 0.000 0.974 209 V HN 1.041 nan 8.190 nan 0.000 0.480 210 T N 0.464 115.180 114.554 0.269 0.000 2.958 210 T HA 0.438 4.791 4.350 0.005 0.000 0.256 210 T C 0.607 175.486 174.700 0.299 0.000 0.983 210 T CA 0.423 62.677 62.100 0.256 0.000 0.924 210 T CB 0.781 69.820 68.868 0.285 0.000 1.136 210 T HN 0.944 nan 8.240 nan 0.000 0.506 211 G N 0.538 109.566 108.800 0.380 0.000 2.684 211 G HA2 0.687 4.650 3.960 0.005 0.000 0.290 211 G HA3 0.687 4.650 3.960 0.005 0.000 0.290 211 G C -2.004 173.101 174.900 0.341 0.000 1.425 211 G CA -0.983 44.348 45.100 0.385 0.000 0.822 211 G HN 0.323 nan 8.290 nan 0.000 0.482 212 I N 0.739 121.488 120.570 0.298 0.000 2.447 212 I HA 0.252 4.425 4.170 0.005 0.000 0.287 212 I C 0.022 176.265 176.117 0.210 0.000 1.023 212 I CA -1.048 60.388 61.300 0.227 0.000 1.083 212 I CB 2.310 40.391 38.000 0.135 0.000 1.245 212 I HN 0.153 nan 8.210 nan 0.000 0.434 213 V N 5.273 125.302 119.914 0.192 0.000 2.506 213 V HA -0.070 4.053 4.120 0.005 0.000 0.296 213 V C 0.936 177.003 176.094 -0.045 0.000 1.004 213 V CA 0.862 63.126 62.300 -0.059 0.000 1.150 213 V CB 0.613 32.445 31.823 0.015 0.000 0.911 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.420 121.004 115.700 -0.192 0.000 2.942 214 S HA 0.344 4.817 4.470 0.005 0.000 0.220 214 S C 0.011 174.726 174.600 0.191 0.000 0.945 214 S CA 0.060 58.337 58.200 0.128 0.000 0.851 214 S CB 0.513 63.813 63.200 0.167 0.000 0.820 214 S HN 0.877 nan 8.310 nan 0.000 0.624 215 W N -0.278 120.896 121.300 -0.209 0.000 3.005 215 W HA 0.635 5.300 4.660 0.009 0.000 0.343 215 W C -0.742 175.618 176.519 -0.266 0.000 1.243 215 W CA -0.667 56.511 57.345 -0.278 0.000 1.186 215 W CB 0.394 29.588 29.460 -0.443 0.000 1.453 215 W HN 0.506 nan 8.180 nan 0.000 0.575 216 G N 0.325 109.150 108.800 0.041 0.000 2.667 216 G HA2 0.407 4.370 3.960 0.005 0.000 0.294 216 G HA3 0.407 4.370 3.960 0.005 0.000 0.294 216 G C -1.896 173.074 174.900 0.117 0.000 1.467 216 G CA -0.943 44.110 45.100 -0.078 0.000 0.852 216 G HN 0.406 nan 8.290 nan 0.000 0.521 217 E N 0.919 121.202 120.200 0.139 0.000 1.865 217 E HA 0.444 4.797 4.350 0.005 0.000 0.269 217 E C 0.937 177.574 176.600 0.061 0.000 1.177 217 E CA 0.663 57.154 56.400 0.152 0.000 0.932 217 E CB 0.664 30.504 29.700 0.234 0.000 1.066 217 E HN 1.366 nan 8.360 nan 0.000 0.405 221 A N 1.881 124.694 122.820 -0.011 0.000 2.816 221 A HA -0.240 4.083 4.320 0.005 0.000 0.270 221 A C 1.290 178.857 177.584 -0.028 0.000 1.413 221 A CA 1.998 54.027 52.037 -0.012 0.000 0.866 221 A CB -1.327 17.680 19.000 0.013 0.000 1.032 221 A HN 0.929 nan 8.150 nan 0.000 0.642 222 R N -0.825 119.651 120.500 -0.041 0.000 0.587 222 R HA 0.256 4.599 4.340 0.005 0.000 0.048 222 R C 2.057 178.305 176.300 -0.086 0.000 0.448 222 R CA 0.596 56.668 56.100 -0.047 0.000 2.164 222 R CB -0.732 29.547 30.300 -0.035 0.000 0.482 222 R HN 1.381 nan 8.270 nan 0.000 0.806 223 G N 1.607 110.293 108.800 -0.190 0.000 2.374 223 G HA2 -0.308 3.655 3.960 0.005 0.000 0.322 223 G HA3 -0.308 3.655 3.960 0.005 0.000 0.322 223 G C -0.089 174.616 174.900 -0.326 0.000 0.986 223 G CA 1.313 46.279 45.100 -0.223 0.000 0.712 223 G HN 0.181 nan 8.290 nan 0.000 0.525 224 K N -1.002 119.165 120.400 -0.389 0.000 2.318 224 K HA 0.625 4.948 4.320 0.005 0.000 0.249 224 K C -0.902 175.376 176.600 -0.536 0.000 0.942 224 K CA -0.806 55.267 56.287 -0.356 0.000 0.808 224 K CB 1.714 34.132 32.500 -0.137 0.000 1.189 224 K HN 0.111 nan 8.250 nan 0.000 0.428 225 Y N -1.018 119.247 120.300 -0.058 0.000 2.587 225 Y HA 0.463 5.016 4.550 0.004 0.000 0.337 225 Y C 1.094 176.895 175.900 -0.165 0.000 1.065 225 Y CA -0.926 57.130 58.100 -0.073 0.000 1.126 225 Y CB 1.342 39.772 38.460 -0.050 0.000 1.279 225 Y HN 0.697 nan 8.280 nan 0.000 0.489 226 G N 1.900 110.730 108.800 0.049 0.000 2.380 226 G HA2 0.459 4.422 3.960 0.005 0.000 0.262 226 G HA3 0.459 4.422 3.960 0.005 0.000 0.262 226 G C -0.773 173.902 174.900 -0.375 0.000 1.243 226 G CA -0.347 44.637 45.100 -0.192 0.000 0.865 226 G HN 0.339 nan 8.290 nan 0.000 0.513 227 I N 1.862 121.953 120.570 -0.798 0.000 2.377 227 I HA 0.378 4.551 4.170 0.005 0.000 0.293 227 I C -0.794 174.758 176.117 -0.942 0.000 0.987 227 I CA -1.107 59.644 61.300 -0.915 0.000 1.185 227 I CB 1.030 38.043 38.000 -1.644 0.000 1.341 227 I HN 0.395 nan 8.210 nan 0.000 0.455 228 Y N 2.494 122.361 120.300 -0.721 0.000 2.462 228 Y HA 0.345 4.898 4.550 0.005 0.000 0.346 228 Y C 0.737 176.382 175.900 -0.425 0.000 0.976 228 Y CA -0.897 56.805 58.100 -0.663 0.000 1.044 228 Y CB 1.887 39.626 38.460 -1.202 0.000 1.230 228 Y HN 0.418 nan 8.280 nan 0.000 0.455 229 T N 3.055 117.631 114.554 0.036 0.000 2.834 229 T HA 0.037 4.390 4.350 0.005 0.000 0.298 229 T C 0.041 174.935 174.700 0.323 0.000 0.966 229 T CA -0.475 61.729 62.100 0.173 0.000 1.141 229 T CB 0.135 69.091 68.868 0.146 0.000 0.905 229 T HN 0.370 nan 8.240 nan 0.000 0.535 230 K N 4.085 124.725 120.400 0.401 0.000 2.228 230 K HA 0.149 4.472 4.320 0.005 0.000 0.284 230 K C 0.954 177.756 176.600 0.337 0.000 1.088 230 K CA -0.293 56.254 56.287 0.435 0.000 0.941 230 K CB 0.010 32.682 32.500 0.286 0.000 1.158 230 K HN 0.389 nan 8.250 nan 0.000 0.438 231 V N 3.052 123.168 119.914 0.336 0.000 2.594 231 V HA -0.247 3.876 4.120 0.005 0.000 0.253 231 V C 2.250 178.474 176.094 0.217 0.000 1.069 231 V CA 2.288 64.784 62.300 0.326 0.000 1.082 231 V CB -0.712 31.279 31.823 0.280 0.000 0.680 231 V HN 0.910 nan 8.190 nan 0.000 0.469 232 T N -1.021 113.588 114.554 0.092 0.000 2.833 232 T HA -0.134 4.219 4.350 0.005 0.000 0.269 232 T C 1.824 176.502 174.700 -0.036 0.000 1.054 232 T CA 1.298 63.408 62.100 0.018 0.000 1.135 232 T CB -0.430 68.403 68.868 -0.058 0.000 0.869 232 T HN 0.488 nan 8.240 nan 0.000 0.466 233 A N 0.136 122.866 122.820 -0.149 0.000 2.168 233 A HA 0.346 4.669 4.320 0.005 0.000 0.215 233 A C 1.246 178.480 177.584 -0.584 0.000 1.152 233 A CA 0.397 52.172 52.037 -0.437 0.000 0.716 233 A CB -0.662 17.913 19.000 -0.709 0.000 0.794 233 A HN 0.566 nan 8.150 nan 0.000 0.465 234 F N -1.649 118.381 119.950 0.132 0.000 2.772 234 F HA 0.328 4.855 4.527 0.000 0.000 0.316 234 F C 1.246 177.223 175.800 0.294 0.000 1.114 234 F CA -0.596 57.542 58.000 0.230 0.000 1.191 234 F CB -0.118 38.982 39.000 0.167 0.000 1.065 234 F HN 0.020 nan 8.300 nan 0.000 0.534 235 L N 0.007 121.417 121.223 0.311 0.000 2.017 235 L HA -0.223 4.120 4.340 0.005 0.000 0.208 235 L C 2.347 179.354 176.870 0.228 0.000 1.073 235 L CA 1.652 56.638 54.840 0.244 0.000 0.745 235 L CB -0.411 41.742 42.059 0.156 0.000 0.894 235 L HN 0.100 nan 8.230 nan 0.000 0.432 236 K N -1.105 119.425 120.400 0.217 0.000 2.057 236 K HA -0.235 4.088 4.320 0.005 0.000 0.206 236 K C 1.928 178.664 176.600 0.226 0.000 1.050 236 K CA 1.740 58.134 56.287 0.179 0.000 0.935 236 K CB -0.313 32.276 32.500 0.149 0.000 0.715 236 K HN 0.293 nan 8.250 nan 0.000 0.439 237 W N 1.796 123.207 121.300 0.186 0.000 2.338 237 W HA -0.186 4.474 4.660 -0.000 0.000 0.304 237 W C 1.564 178.165 176.519 0.136 0.000 1.212 237 W CA 1.412 58.881 57.345 0.207 0.000 1.264 237 W CB -0.129 29.577 29.460 0.410 0.000 1.142 237 W HN -0.063 nan 8.180 nan 0.000 0.512 238 I N 0.418 121.242 120.570 0.424 0.000 2.179 238 I HA -0.327 3.846 4.170 0.005 0.000 0.242 238 I C 2.170 178.241 176.117 -0.076 0.000 1.088 238 I CA 1.828 63.233 61.300 0.176 0.000 1.357 238 I CB -0.707 37.465 38.000 0.288 0.000 1.051 238 I HN -0.116 nan 8.210 nan 0.000 0.409 239 D N 0.799 121.195 120.400 -0.008 0.000 2.116 239 D HA -0.186 4.457 4.640 0.005 0.000 0.193 239 D C 2.361 178.570 176.300 -0.153 0.000 0.998 239 D CA 1.366 55.328 54.000 -0.063 0.000 0.836 239 D CB -0.212 40.587 40.800 -0.001 0.000 0.951 239 D HN 0.259 nan 8.370 nan 0.000 0.449 240 R N 0.248 120.644 120.500 -0.174 0.000 2.081 240 R HA -0.028 4.315 4.340 0.005 0.000 0.235 240 R C 2.399 178.489 176.300 -0.351 0.000 1.131 240 R CA 1.231 57.192 56.100 -0.232 0.000 0.960 240 R CB -0.324 29.846 30.300 -0.217 0.000 0.856 240 R HN 0.065 nan 8.270 nan 0.000 0.436 241 S N 0.939 116.313 115.700 -0.544 0.000 2.419 241 S HA -0.051 4.422 4.470 0.005 0.000 0.233 241 S C 1.782 176.085 174.600 -0.495 0.000 1.016 241 S CA 1.129 58.981 58.200 -0.580 0.000 0.974 241 S CB -0.004 62.669 63.200 -0.879 0.000 0.786 241 S HN 0.279 nan 8.310 nan 0.000 0.492 242 M N 0.771 120.034 119.600 -0.562 0.000 2.556 242 M HA 0.106 4.589 4.480 0.005 0.000 0.245 242 M C 0.739 176.780 176.300 -0.432 0.000 1.128 242 M CA 0.300 55.064 55.300 -0.894 0.000 1.069 242 M CB 0.017 32.183 32.600 -0.723 0.000 1.469 242 M HN 0.061 nan 8.290 nan 0.000 0.494 243 K N 2.262 122.513 120.400 -0.248 0.000 2.379 243 K HA 0.417 4.740 4.320 0.005 0.000 0.284 243 K C -0.387 176.175 176.600 -0.062 0.000 1.044 243 K CA 0.814 57.030 56.287 -0.118 0.000 0.974 243 K CB 0.384 32.821 32.500 -0.104 0.000 0.962 243 K HN 0.227 nan 8.250 nan 0.000 0.474 244 T N 0.000 114.544 114.554 -0.017 0.000 3.816 244 T HA 0.000 4.353 4.350 0.005 0.000 0.228 244 T CA 0.000 nan 62.100 nan 0.000 1.349 244 T CB 0.000 nan 68.868 nan 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658