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 2x64_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKLYIMPGAC SLADHILLRW SGSSFDLQFL DHQSMKAPEY LALNPSGAVP DATA SEQUENCE ALQVGDWVLT QNAAILNYIT DIAPAERGLS GDGSLKARAE INRWIAFSNS DATA SEQUENCE DVHPMYWALF GGTAYLQDPQ MIARSQDNAR QKLRVLYQRA DAHLKHHNWL DATA SEQUENCE ANGQRSGADA YLYVTLRWAK KVGVDLSSLD ALSAFFERME ADPGVQAALQ DATA SEQUENCE AEGLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.389 55.300 0.149 0.000 0.988 1 M CB 0.000 32.715 32.600 0.192 0.000 1.302 2 K N 3.043 123.493 120.400 0.084 0.000 2.413 2 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 2 K C -1.813 174.767 176.600 -0.035 0.000 0.946 2 K CA -0.633 55.647 56.287 -0.011 0.000 0.823 2 K CB 1.690 34.141 32.500 -0.082 0.000 1.109 2 K HN 0.604 nan 8.250 nan 0.000 0.427 3 L N 5.531 126.691 121.223 -0.105 0.000 2.265 3 L HA 0.401 4.740 4.340 -0.000 0.000 0.289 3 L C -1.552 175.166 176.870 -0.254 0.000 1.033 3 L CA -0.270 54.499 54.840 -0.119 0.000 0.814 3 L CB 0.425 42.374 42.059 -0.183 0.000 1.203 3 L HN 0.559 nan 8.230 nan 0.000 0.423 4 Y N 6.356 126.584 120.300 -0.121 0.000 2.404 4 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 4 Y C 0.466 176.233 175.900 -0.222 0.000 0.995 4 Y CA -0.187 57.816 58.100 -0.162 0.000 1.201 4 Y CB 0.450 38.866 38.460 -0.072 0.000 1.151 4 Y HN 0.551 nan 8.280 nan 0.000 0.517 5 I N 0.548 120.980 120.570 -0.231 0.000 3.067 5 I HA 0.745 4.915 4.170 -0.000 0.000 0.312 5 I C -0.958 175.023 176.117 -0.228 0.000 1.073 5 I CA -1.457 59.690 61.300 -0.255 0.000 1.016 5 I CB 2.660 40.418 38.000 -0.404 0.000 1.227 5 I HN 0.518 nan 8.210 nan 0.000 0.456 6 M N 3.314 122.815 119.600 -0.165 0.000 2.263 6 M HA 0.575 5.055 4.480 -0.000 0.000 0.295 6 M C -2.728 173.534 176.300 -0.063 0.000 1.028 6 M CA -1.769 53.457 55.300 -0.123 0.000 0.921 6 M CB 2.377 34.879 32.600 -0.164 0.000 1.601 6 M HN 0.320 nan 8.290 nan 0.000 0.440 7 P HA 0.173 nan 4.420 nan 0.000 0.263 7 P C 0.479 177.822 177.300 0.071 0.000 1.195 7 P CA 1.197 64.341 63.100 0.073 0.000 0.762 7 P CB 0.502 32.291 31.700 0.148 0.000 0.799 8 G N 1.980 110.837 108.800 0.094 0.000 2.184 8 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 8 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 8 G C 0.543 175.582 174.900 0.232 0.000 0.975 8 G CA 0.112 45.300 45.100 0.146 0.000 0.642 8 G HN 0.841 nan 8.290 nan 0.000 0.536 9 A N -0.468 122.427 122.820 0.125 0.000 2.267 9 A HA 0.564 4.883 4.320 -0.000 0.000 0.271 9 A C 2.278 180.002 177.584 0.233 0.000 1.131 9 A CA 0.880 52.991 52.037 0.122 0.000 0.818 9 A CB -0.264 18.728 19.000 -0.014 0.000 1.118 9 A HN 1.702 nan 8.150 nan 0.000 0.501 10 C N -0.906 118.568 119.300 0.291 0.000 2.403 10 C HA -0.109 4.351 4.460 -0.000 0.000 0.282 10 C C 2.602 177.550 174.990 -0.070 0.000 1.297 10 C CA 1.121 60.240 59.018 0.168 0.000 1.785 10 C CB -2.195 25.693 27.740 0.247 0.000 1.963 10 C HN 0.962 nan 8.230 nan 0.000 0.507 11 S N 1.639 117.321 115.700 -0.029 0.000 2.442 11 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 11 S C 1.602 176.156 174.600 -0.076 0.000 1.007 11 S CA 1.308 59.463 58.200 -0.074 0.000 0.965 11 S CB -0.786 62.374 63.200 -0.066 0.000 0.773 11 S HN 0.653 nan 8.310 nan 0.000 0.504 12 L N 1.951 123.150 121.223 -0.041 0.000 2.191 12 L HA 0.147 4.487 4.340 -0.000 0.000 0.212 12 L C 2.511 179.322 176.870 -0.099 0.000 1.103 12 L CA 1.390 56.220 54.840 -0.017 0.000 0.769 12 L CB -1.140 40.918 42.059 -0.002 0.000 0.908 12 L HN 0.328 nan 8.230 nan 0.000 0.438 13 A N -0.607 122.112 122.820 -0.168 0.000 1.902 13 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 13 A C 1.994 179.447 177.584 -0.218 0.000 1.181 13 A CA 1.931 53.840 52.037 -0.212 0.000 0.623 13 A CB -0.748 18.042 19.000 -0.349 0.000 0.818 13 A HN 0.601 nan 8.150 nan 0.000 0.443 14 D N -1.668 118.619 120.400 -0.189 0.000 2.144 14 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 14 D C 1.713 177.892 176.300 -0.201 0.000 0.978 14 D CA 1.454 55.352 54.000 -0.171 0.000 0.833 14 D CB -0.474 40.241 40.800 -0.142 0.000 0.961 14 D HN 0.801 nan 8.370 nan 0.000 0.470 15 H N 0.900 119.789 119.070 -0.302 0.000 2.293 15 H HA -0.072 4.484 4.556 0.001 0.000 0.300 15 H C 2.464 177.579 175.328 -0.355 0.000 1.082 15 H CA 0.823 56.674 56.048 -0.329 0.000 1.308 15 H CB 0.085 29.729 29.762 -0.197 0.000 1.375 15 H HN -0.008 nan 8.280 nan 0.000 0.495 16 I N 0.285 120.646 120.570 -0.349 0.000 2.163 16 I HA -0.294 3.875 4.170 -0.000 0.000 0.243 16 I C 2.540 178.176 176.117 -0.803 0.000 1.085 16 I CA 0.892 61.802 61.300 -0.650 0.000 1.347 16 I CB -0.189 37.373 38.000 -0.729 0.000 1.044 16 I HN 0.288 nan 8.210 nan 0.000 0.408 17 L N 0.425 121.311 121.223 -0.563 0.000 2.046 17 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 17 L C 2.313 179.081 176.870 -0.170 0.000 1.077 17 L CA 1.726 56.378 54.840 -0.313 0.000 0.747 17 L CB -0.447 41.525 42.059 -0.145 0.000 0.896 17 L HN 0.142 nan 8.230 nan 0.000 0.432 18 L N -1.010 120.051 121.223 -0.269 0.000 2.079 18 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 18 L C 2.749 179.563 176.870 -0.093 0.000 1.081 18 L CA 1.411 56.053 54.840 -0.330 0.000 0.752 18 L CB -0.389 41.104 42.059 -0.944 0.000 0.896 18 L HN 0.250 nan 8.230 nan 0.000 0.433 19 R N -1.470 119.007 120.500 -0.038 0.000 2.090 19 R HA -0.160 4.180 4.340 -0.000 0.000 0.228 19 R C 2.093 178.520 176.300 0.212 0.000 1.110 19 R CA 1.304 57.491 56.100 0.146 0.000 0.973 19 R CB -0.301 30.044 30.300 0.076 0.000 0.869 19 R HN 0.363 nan 8.270 nan 0.000 0.440 20 W N 0.945 122.225 121.300 -0.034 0.000 2.402 20 W HA -0.067 4.592 4.660 -0.002 0.000 0.286 20 W C 2.506 178.999 176.519 -0.044 0.000 1.221 20 W CA 1.192 58.502 57.345 -0.059 0.000 1.257 20 W CB -1.040 28.362 29.460 -0.097 0.000 1.120 20 W HN 0.156 nan 8.180 nan 0.000 0.551 21 S N -0.524 115.291 115.700 0.192 0.000 2.453 21 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 21 S C 1.861 176.515 174.600 0.089 0.000 1.005 21 S CA 1.211 59.471 58.200 0.100 0.000 0.949 21 S CB -0.476 62.755 63.200 0.051 0.000 0.774 21 S HN 0.481 nan 8.310 nan 0.000 0.510 22 G N 0.436 109.310 108.800 0.124 0.000 2.148 22 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 22 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 22 G C 0.163 175.143 174.900 0.133 0.000 0.981 22 G CA 0.296 45.467 45.100 0.119 0.000 0.670 22 G HN 0.677 nan 8.290 nan 0.000 0.528 23 S N 0.315 116.110 115.700 0.159 0.000 2.572 23 S HA 0.523 4.993 4.470 -0.000 0.000 0.279 23 S C 0.859 175.638 174.600 0.299 0.000 1.341 23 S CA 0.268 58.577 58.200 0.182 0.000 1.043 23 S CB 0.992 64.278 63.200 0.143 0.000 0.887 23 S HN 0.563 nan 8.310 nan 0.000 0.516 24 S N 2.990 118.816 115.700 0.209 0.000 2.523 24 S HA 0.633 5.103 4.470 -0.000 0.000 0.275 24 S C -0.381 174.372 174.600 0.255 0.000 1.281 24 S CA -0.552 57.737 58.200 0.148 0.000 1.050 24 S CB -0.256 62.986 63.200 0.070 0.000 0.937 24 S HN 0.575 nan 8.310 nan 0.000 0.492 25 F N -0.590 119.366 119.950 0.011 0.000 2.693 25 F HA 0.657 5.184 4.527 -0.001 0.000 0.309 25 F C -1.499 174.279 175.800 -0.036 0.000 1.129 25 F CA -1.170 56.824 58.000 -0.010 0.000 0.948 25 F CB 1.100 40.090 39.000 -0.017 0.000 1.315 25 F HN 0.249 nan 8.300 nan 0.000 0.447 26 D N 2.072 122.501 120.400 0.048 0.000 2.340 26 D HA 0.597 5.237 4.640 -0.000 0.000 0.240 26 D C -0.920 175.367 176.300 -0.023 0.000 1.001 26 D CA -0.244 53.718 54.000 -0.065 0.000 0.888 26 D CB 2.830 43.595 40.800 -0.058 0.000 1.310 26 D HN 0.551 nan 8.370 nan 0.000 0.474 27 L N 1.221 122.386 121.223 -0.096 0.000 2.317 27 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 27 L C -0.204 176.538 176.870 -0.214 0.000 1.024 27 L CA -0.697 54.014 54.840 -0.215 0.000 0.810 27 L CB 1.545 43.429 42.059 -0.291 0.000 1.240 27 L HN 0.150 nan 8.230 nan 0.000 0.427 28 Q N 2.600 122.165 119.800 -0.392 0.000 2.339 28 Q HA 0.440 4.780 4.340 -0.000 0.000 0.268 28 Q C -1.494 174.353 176.000 -0.254 0.000 1.027 28 Q CA -0.291 55.321 55.803 -0.319 0.000 0.759 28 Q CB 0.980 29.293 28.738 -0.707 0.000 1.244 28 Q HN 0.302 nan 8.270 nan 0.000 0.464 29 F N 3.753 123.609 119.950 -0.157 0.000 2.427 29 F HA 0.430 4.956 4.527 -0.001 0.000 0.352 29 F C -0.044 175.685 175.800 -0.118 0.000 1.100 29 F CA -0.178 57.751 58.000 -0.119 0.000 1.191 29 F CB 0.571 39.519 39.000 -0.086 0.000 1.128 29 F HN 0.403 nan 8.300 nan 0.000 0.533 30 L N 3.024 124.241 121.223 -0.010 0.000 2.354 30 L HA 0.508 4.848 4.340 -0.000 0.000 0.264 30 L C -0.568 176.246 176.870 -0.094 0.000 1.008 30 L CA -1.010 53.776 54.840 -0.091 0.000 0.819 30 L CB 2.060 43.967 42.059 -0.253 0.000 1.339 30 L HN 0.478 nan 8.230 nan 0.000 0.420 31 D N -1.109 119.235 120.400 -0.093 0.000 2.442 31 D HA 0.234 4.874 4.640 -0.000 0.000 0.254 31 D C 0.584 176.810 176.300 -0.123 0.000 1.069 31 D CA -0.534 53.401 54.000 -0.108 0.000 1.017 31 D CB 1.226 42.012 40.800 -0.023 0.000 1.172 31 D HN 0.491 nan 8.370 nan 0.000 0.561 32 H N 0.093 119.160 119.070 -0.004 0.000 2.521 32 H HA -0.047 4.508 4.556 -0.001 0.000 0.286 32 H C 1.457 176.787 175.328 0.003 0.000 1.034 32 H CA 1.033 57.079 56.048 -0.003 0.000 1.278 32 H CB 0.648 30.412 29.762 0.002 0.000 1.386 32 H HN 0.297 nan 8.280 nan 0.000 0.567 33 Q N -0.122 119.740 119.800 0.103 0.000 2.178 33 Q HA 0.047 4.387 4.340 -0.000 0.000 0.195 33 Q C 2.361 178.390 176.000 0.047 0.000 0.960 33 Q CA 0.589 56.432 55.803 0.067 0.000 0.843 33 Q CB -0.280 28.490 28.738 0.053 0.000 0.927 33 Q HN 0.247 nan 8.270 nan 0.000 0.487 34 S N 1.479 117.193 115.700 0.024 0.000 2.419 34 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 34 S C 1.903 176.514 174.600 0.019 0.000 1.016 34 S CA 1.016 59.225 58.200 0.016 0.000 0.974 34 S CB -0.173 63.022 63.200 -0.009 0.000 0.786 34 S HN 0.246 nan 8.310 nan 0.000 0.492 35 M N 0.859 120.458 119.600 -0.001 0.000 2.254 35 M HA 0.013 4.493 4.480 -0.000 0.000 0.265 35 M C 1.051 177.471 176.300 0.201 0.000 1.066 35 M CA 1.159 56.492 55.300 0.055 0.000 1.123 35 M CB 0.090 32.697 32.600 0.013 0.000 1.388 35 M HN -0.042 nan 8.290 nan 0.000 0.425 36 K N 0.079 120.547 120.400 0.114 0.000 2.404 36 K HA 0.275 4.595 4.320 -0.000 0.000 0.194 36 K C 0.214 176.856 176.600 0.070 0.000 1.023 36 K CA 0.169 56.507 56.287 0.084 0.000 1.094 36 K CB -0.325 32.210 32.500 0.058 0.000 0.841 36 K HN 0.263 nan 8.250 nan 0.000 0.523 37 A N 2.330 125.201 122.820 0.085 0.000 2.407 37 A HA 0.275 4.595 4.320 -0.000 0.000 0.248 37 A C -1.562 176.061 177.584 0.064 0.000 1.082 37 A CA -1.010 51.068 52.037 0.068 0.000 0.785 37 A CB 0.256 19.299 19.000 0.071 0.000 1.020 37 A HN -0.084 nan 8.150 nan 0.000 0.489 38 P HA -0.010 nan 4.420 nan 0.000 0.220 38 P C 1.589 178.898 177.300 0.015 0.000 1.148 38 P CA 1.818 64.928 63.100 0.016 0.000 0.803 38 P CB 0.140 31.846 31.700 0.009 0.000 0.782 39 E N -0.610 119.616 120.200 0.045 0.000 2.051 39 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 39 E C 1.932 178.568 176.600 0.061 0.000 0.991 39 E CA 1.396 57.828 56.400 0.054 0.000 0.799 39 E CB -1.891 27.856 29.700 0.078 0.000 0.748 39 E HN 0.357 nan 8.360 nan 0.000 0.449 40 Y N 0.319 120.594 120.300 -0.041 0.000 2.337 40 Y HA 0.179 4.729 4.550 -0.000 0.000 0.293 40 Y C 2.149 177.978 175.900 -0.119 0.000 1.123 40 Y CA 0.984 59.023 58.100 -0.101 0.000 1.201 40 Y CB -0.017 38.400 38.460 -0.073 0.000 1.011 40 Y HN 0.148 nan 8.280 nan 0.000 0.545 41 L N -0.353 120.788 121.223 -0.137 0.000 2.275 41 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 41 L C 2.545 179.291 176.870 -0.208 0.000 1.119 41 L CA 0.945 55.670 54.840 -0.191 0.000 0.790 41 L CB -0.656 41.360 42.059 -0.072 0.000 0.919 41 L HN 0.338 nan 8.230 nan 0.000 0.443 42 A N -0.132 122.588 122.820 -0.168 0.000 1.968 42 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 42 A C 2.157 179.622 177.584 -0.198 0.000 1.169 42 A CA 0.977 52.931 52.037 -0.138 0.000 0.638 42 A CB -0.236 18.716 19.000 -0.081 0.000 0.812 42 A HN 0.358 nan 8.150 nan 0.000 0.446 43 L N -1.178 119.855 121.223 -0.316 0.000 2.084 43 L HA 0.083 4.422 4.340 -0.000 0.000 0.202 43 L C 0.755 177.339 176.870 -0.477 0.000 1.074 43 L CA 0.711 55.315 54.840 -0.393 0.000 0.757 43 L CB -0.186 41.568 42.059 -0.508 0.000 0.918 43 L HN 0.348 nan 8.230 nan 0.000 0.444 44 N N -0.408 117.873 118.700 -0.699 0.000 2.573 44 N HA 0.214 4.954 4.740 -0.000 0.000 0.262 44 N C -2.213 173.045 175.510 -0.420 0.000 1.029 44 N CA -2.089 50.617 53.050 -0.574 0.000 0.882 44 N CB 1.591 39.663 38.487 -0.692 0.000 1.204 44 N HN -0.225 nan 8.380 nan 0.000 0.519 45 P HA -0.007 nan 4.420 nan 0.000 0.222 45 P C 0.714 177.940 177.300 -0.123 0.000 1.147 45 P CA 0.843 63.845 63.100 -0.164 0.000 0.790 45 P CB 0.381 32.009 31.700 -0.119 0.000 0.780 46 S N -0.905 114.722 115.700 -0.122 0.000 2.474 46 S HA 0.101 4.571 4.470 -0.000 0.000 0.235 46 S C 1.580 176.157 174.600 -0.039 0.000 0.997 46 S CA 0.929 59.085 58.200 -0.074 0.000 0.949 46 S CB -1.291 61.871 63.200 -0.063 0.000 0.766 46 S HN 0.366 nan 8.310 nan 0.000 0.517 47 G N 1.423 110.199 108.800 -0.039 0.000 2.338 47 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.296 47 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.296 47 G C -0.096 174.901 174.900 0.162 0.000 1.040 47 G CA 0.249 45.400 45.100 0.085 0.000 1.004 47 G HN 0.919 nan 8.290 nan 0.000 0.509 48 A N -1.397 121.536 122.820 0.188 0.000 2.539 48 A HA 0.985 5.305 4.320 -0.000 0.000 0.296 48 A C 0.083 177.781 177.584 0.191 0.000 1.073 48 A CA -0.071 52.054 52.037 0.148 0.000 0.700 48 A CB 1.945 20.988 19.000 0.071 0.000 1.296 48 A HN 1.872 nan 8.150 nan 0.000 0.405 49 V N -0.562 119.415 119.914 0.106 0.000 2.716 49 V HA 0.845 4.965 4.120 -0.000 0.000 0.304 49 V C -2.463 173.672 176.094 0.069 0.000 1.053 49 V CA -1.906 60.440 62.300 0.076 0.000 0.984 49 V CB 1.051 32.864 31.823 -0.017 0.000 1.021 49 V HN 0.794 nan 8.190 nan 0.000 0.467 50 P HA 0.665 nan 4.420 nan 0.000 0.278 50 P C -0.877 176.456 177.300 0.055 0.000 1.258 50 P CA -0.457 62.663 63.100 0.033 0.000 0.811 50 P CB 1.678 33.367 31.700 -0.019 0.000 1.063 51 A N 1.243 124.117 122.820 0.091 0.000 2.427 51 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 51 A C -1.648 175.995 177.584 0.098 0.000 1.036 51 A CA -0.589 51.473 52.037 0.041 0.000 0.701 51 A CB 1.034 20.046 19.000 0.021 0.000 1.250 51 A HN 0.496 nan 8.150 nan 0.000 0.412 52 L N 1.597 122.789 121.223 -0.051 0.000 2.319 52 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 52 L C -0.132 176.672 176.870 -0.110 0.000 1.005 52 L CA 0.004 54.820 54.840 -0.040 0.000 0.828 52 L CB 1.624 43.629 42.059 -0.090 0.000 1.227 52 L HN 0.787 nan 8.230 nan 0.000 0.415 53 Q N 3.780 123.617 119.800 0.062 0.000 2.303 53 Q HA 0.540 4.880 4.340 -0.000 0.000 0.257 53 Q C -1.492 174.556 176.000 0.080 0.000 0.941 53 Q CA -0.577 55.258 55.803 0.052 0.000 0.931 53 Q CB 1.346 30.212 28.738 0.214 0.000 1.215 53 Q HN 0.610 nan 8.270 nan 0.000 0.437 54 V N 5.029 125.004 119.914 0.102 0.000 2.266 54 V HA 0.482 4.602 4.120 -0.000 0.000 0.271 54 V C 0.837 177.067 176.094 0.227 0.000 1.032 54 V CA 0.239 62.668 62.300 0.215 0.000 0.806 54 V CB 0.048 32.078 31.823 0.346 0.000 1.052 54 V HN 1.118 nan 8.190 nan 0.000 0.449 55 G N 4.583 113.480 108.800 0.162 0.000 2.557 55 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.292 55 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.292 55 G C 0.490 175.468 174.900 0.129 0.000 1.162 55 G CA 0.659 45.840 45.100 0.134 0.000 0.964 55 G HN 0.537 nan 8.290 nan 0.000 0.541 56 D N -0.240 120.242 120.400 0.136 0.000 2.346 56 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 56 D C 0.793 177.188 176.300 0.159 0.000 1.001 56 D CA 0.340 54.410 54.000 0.118 0.000 0.871 56 D CB 0.124 40.980 40.800 0.094 0.000 0.943 56 D HN 0.328 nan 8.370 nan 0.000 0.518 57 W N 2.245 123.533 121.300 -0.019 0.000 2.311 57 W HA 0.299 4.959 4.660 -0.000 0.000 0.310 57 W C -0.680 175.805 176.519 -0.057 0.000 1.274 57 W CA -0.478 56.839 57.345 -0.048 0.000 1.215 57 W CB 0.628 30.048 29.460 -0.066 0.000 1.227 57 W HN -0.416 nan 8.180 nan 0.000 0.523 58 V N 9.037 128.676 119.914 -0.459 0.000 2.357 58 V HA 0.264 4.383 4.120 -0.000 0.000 0.284 58 V C -0.423 175.139 176.094 -0.887 0.000 1.018 58 V CA -1.051 60.917 62.300 -0.553 0.000 0.841 58 V CB 0.771 32.389 31.823 -0.340 0.000 0.991 58 V HN 0.415 nan 8.190 nan 0.000 0.437 59 L N 5.162 125.781 121.223 -1.008 0.000 2.307 59 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 59 L C 1.102 177.724 176.870 -0.414 0.000 1.051 59 L CA 0.841 55.163 54.840 -0.863 0.000 0.804 59 L CB 1.974 43.405 42.059 -1.048 0.000 1.197 59 L HN 0.813 nan 8.230 nan 0.000 0.431 60 T N -0.603 113.793 114.554 -0.263 0.000 2.954 60 T HA 0.252 4.601 4.350 -0.000 0.000 0.252 60 T C 0.543 175.203 174.700 -0.067 0.000 0.983 60 T CA -0.222 61.789 62.100 -0.149 0.000 0.941 60 T CB 0.094 68.877 68.868 -0.142 0.000 1.141 60 T HN 0.487 nan 8.240 nan 0.000 0.500 61 Q N 1.752 121.526 119.800 -0.044 0.000 2.243 61 Q HA 0.393 4.733 4.340 -0.000 0.000 0.252 61 Q C 0.473 176.494 176.000 0.035 0.000 0.909 61 Q CA -0.150 55.663 55.803 0.017 0.000 0.922 61 Q CB 1.673 30.435 28.738 0.040 0.000 1.215 61 Q HN 0.382 nan 8.270 nan 0.000 0.427 62 N N 1.708 120.444 118.700 0.060 0.000 2.037 62 N HA -0.288 4.452 4.740 -0.000 0.000 0.196 62 N C 1.537 177.100 175.510 0.089 0.000 1.034 62 N CA 1.920 54.991 53.050 0.035 0.000 0.861 62 N CB 0.124 38.624 38.487 0.021 0.000 1.039 62 N HN 0.705 nan 8.380 nan 0.000 0.427 63 A N 0.284 123.207 122.820 0.171 0.000 1.933 63 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 63 A C 2.243 179.910 177.584 0.139 0.000 1.175 63 A CA 1.850 53.998 52.037 0.186 0.000 0.628 63 A CB -0.935 18.171 19.000 0.178 0.000 0.814 63 A HN 0.466 nan 8.150 nan 0.000 0.444 64 A N -0.171 122.716 122.820 0.110 0.000 1.897 64 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 64 A C 2.105 179.768 177.584 0.132 0.000 1.181 64 A CA 1.356 53.461 52.037 0.113 0.000 0.620 64 A CB -0.558 18.488 19.000 0.077 0.000 0.821 64 A HN 0.478 nan 8.150 nan 0.000 0.443 65 I N -0.209 120.408 120.570 0.078 0.000 2.179 65 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 65 I C 2.388 178.577 176.117 0.119 0.000 1.088 65 I CA 1.175 62.523 61.300 0.080 0.000 1.357 65 I CB -0.407 37.591 38.000 -0.003 0.000 1.051 65 I HN 0.271 nan 8.210 nan 0.000 0.409 66 L N 0.399 121.673 121.223 0.085 0.000 2.042 66 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 66 L C 2.369 179.307 176.870 0.113 0.000 1.076 66 L CA 1.364 56.255 54.840 0.085 0.000 0.749 66 L CB -0.747 41.376 42.059 0.106 0.000 0.893 66 L HN 0.357 nan 8.230 nan 0.000 0.432 67 N N -0.881 117.904 118.700 0.142 0.000 2.188 67 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 67 N C 1.828 177.429 175.510 0.151 0.000 1.018 67 N CA 1.205 54.339 53.050 0.140 0.000 0.858 67 N CB -0.159 38.415 38.487 0.144 0.000 0.989 67 N HN 0.310 nan 8.380 nan 0.000 0.426 68 Y N 2.002 122.356 120.300 0.090 0.000 2.145 68 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 68 Y C 2.239 178.189 175.900 0.083 0.000 1.145 68 Y CA 1.288 59.454 58.100 0.111 0.000 1.148 68 Y CB -0.443 38.111 38.460 0.156 0.000 0.981 68 Y HN -0.057 nan 8.280 nan 0.000 0.507 69 I N -0.644 119.937 120.570 0.018 0.000 2.208 69 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 69 I C 2.218 178.287 176.117 -0.079 0.000 1.097 69 I CA 1.900 63.162 61.300 -0.063 0.000 1.363 69 I CB -0.844 37.151 38.000 -0.008 0.000 1.051 69 I HN 0.205 nan 8.210 nan 0.000 0.413 70 T N 0.071 114.614 114.554 -0.017 0.000 2.684 70 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 70 T C 1.539 176.215 174.700 -0.039 0.000 1.036 70 T CA 1.707 63.807 62.100 0.001 0.000 1.148 70 T CB -0.357 68.538 68.868 0.045 0.000 0.863 70 T HN 0.309 nan 8.240 nan 0.000 0.436 71 D N 1.214 121.571 120.400 -0.071 0.000 2.144 71 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 71 D C 2.061 178.277 176.300 -0.140 0.000 0.984 71 D CA 0.842 54.788 54.000 -0.089 0.000 0.834 71 D CB -0.332 40.425 40.800 -0.072 0.000 0.955 71 D HN 0.612 nan 8.370 nan 0.000 0.465 72 I N -1.982 118.443 120.570 -0.243 0.000 3.226 72 I HA 0.221 4.390 4.170 -0.000 0.000 0.277 72 I C 0.970 177.027 176.117 -0.100 0.000 1.243 72 I CA -0.155 61.020 61.300 -0.208 0.000 1.459 72 I CB -0.109 37.691 38.000 -0.334 0.000 1.093 72 I HN -0.232 nan 8.210 nan 0.000 0.453 73 A N 2.765 125.540 122.820 -0.075 0.000 2.477 73 A HA 0.428 4.748 4.320 -0.000 0.000 0.246 73 A C -2.178 175.394 177.584 -0.021 0.000 1.078 73 A CA -0.937 51.083 52.037 -0.029 0.000 0.770 73 A CB -0.845 18.150 19.000 -0.009 0.000 1.011 73 A HN 0.201 nan 8.150 nan 0.000 0.494 74 P HA 0.222 nan 4.420 nan 0.000 0.268 74 P C 0.907 178.200 177.300 -0.013 0.000 1.205 74 P CA 0.493 63.588 63.100 -0.009 0.000 0.771 74 P CB 0.820 32.518 31.700 -0.003 0.000 0.858 75 A N 3.894 126.706 122.820 -0.013 0.000 1.958 75 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 75 A C 1.824 179.395 177.584 -0.021 0.000 1.178 75 A CA 1.835 53.863 52.037 -0.015 0.000 0.642 75 A CB -1.025 17.969 19.000 -0.011 0.000 0.816 75 A HN 0.720 nan 8.150 nan 0.000 0.453 76 E N -0.497 119.691 120.200 -0.020 0.000 2.333 76 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 76 E C 1.473 178.049 176.600 -0.040 0.000 1.007 76 E CA 0.784 57.168 56.400 -0.026 0.000 0.845 76 E CB -0.380 29.308 29.700 -0.020 0.000 0.766 76 E HN 0.493 nan 8.360 nan 0.000 0.507 77 R N 0.494 120.972 120.500 -0.037 0.000 2.235 77 R HA 0.004 4.343 4.340 -0.000 0.000 0.213 77 R C 1.377 177.624 176.300 -0.089 0.000 1.059 77 R CA 0.837 56.906 56.100 -0.052 0.000 0.997 77 R CB -0.690 29.598 30.300 -0.019 0.000 0.884 77 R HN 0.438 nan 8.270 nan 0.000 0.462 78 G N 1.601 110.357 108.800 -0.074 0.000 2.305 78 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 78 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 78 G C 0.533 175.372 174.900 -0.102 0.000 1.036 78 G CA 0.344 45.391 45.100 -0.088 0.000 0.887 78 G HN 0.349 nan 8.290 nan 0.000 0.505 79 L N -0.554 120.635 121.223 -0.056 0.000 2.607 79 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 79 L C 1.835 178.710 176.870 0.009 0.000 1.123 79 L CA 0.872 55.699 54.840 -0.022 0.000 0.890 79 L CB 0.412 42.490 42.059 0.031 0.000 1.103 79 L HN 0.254 nan 8.230 nan 0.000 0.468 80 S N -0.503 115.198 115.700 0.003 0.000 2.593 80 S HA 0.409 4.879 4.470 -0.000 0.000 0.236 80 S C 1.093 175.707 174.600 0.022 0.000 0.991 80 S CA 0.266 58.479 58.200 0.021 0.000 0.963 80 S CB 0.822 64.032 63.200 0.017 0.000 0.865 80 S HN 0.578 nan 8.310 nan 0.000 0.488 81 G N 3.549 112.354 108.800 0.008 0.000 2.556 81 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.283 81 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.283 81 G C 0.289 175.196 174.900 0.010 0.000 1.177 81 G CA 0.580 45.689 45.100 0.014 0.000 0.978 81 G HN 0.575 nan 8.290 nan 0.000 0.554 82 D N 1.164 121.576 120.400 0.021 0.000 2.349 82 D HA 0.383 5.023 4.640 -0.000 0.000 0.224 82 D C 1.876 178.186 176.300 0.016 0.000 1.029 82 D CA 1.332 55.342 54.000 0.017 0.000 0.879 82 D CB -0.428 40.384 40.800 0.021 0.000 0.906 82 D HN 2.209 nan 8.370 nan 0.000 0.528 83 G N 0.116 108.928 108.800 0.019 0.000 2.159 83 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.256 83 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.256 83 G C 0.482 175.396 174.900 0.023 0.000 0.977 83 G CA 0.579 45.691 45.100 0.019 0.000 0.652 83 G HN 0.834 nan 8.290 nan 0.000 0.531 84 S N -0.598 115.118 115.700 0.026 0.000 2.634 84 S HA 0.646 5.116 4.470 -0.000 0.000 0.261 84 S C 1.731 176.350 174.600 0.032 0.000 1.271 84 S CA -0.168 58.048 58.200 0.027 0.000 0.985 84 S CB 1.099 64.316 63.200 0.028 0.000 0.968 84 S HN 0.391 nan 8.310 nan 0.000 0.568 85 L N 0.425 121.666 121.223 0.030 0.000 2.093 85 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 85 L C 2.810 179.701 176.870 0.036 0.000 1.085 85 L CA 1.637 56.495 54.840 0.031 0.000 0.755 85 L CB -0.676 41.398 42.059 0.026 0.000 0.904 85 L HN 0.843 nan 8.230 nan 0.000 0.435 86 K N 0.696 121.118 120.400 0.036 0.000 2.057 86 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 86 K C 2.175 178.807 176.600 0.054 0.000 1.049 86 K CA 1.299 57.611 56.287 0.041 0.000 0.931 86 K CB -0.038 32.486 32.500 0.040 0.000 0.714 86 K HN 0.250 nan 8.250 nan 0.000 0.440 87 A N 1.551 124.404 122.820 0.054 0.000 1.902 87 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 87 A C 2.023 179.651 177.584 0.073 0.000 1.181 87 A CA 1.136 53.211 52.037 0.064 0.000 0.623 87 A CB -0.364 18.667 19.000 0.052 0.000 0.818 87 A HN 0.213 nan 8.150 nan 0.000 0.443 88 R N -0.280 120.257 120.500 0.062 0.000 2.148 88 R HA 0.059 4.399 4.340 -0.000 0.000 0.223 88 R C 2.255 178.598 176.300 0.071 0.000 1.088 88 R CA 1.239 57.379 56.100 0.067 0.000 0.985 88 R CB -1.220 29.114 30.300 0.056 0.000 0.880 88 R HN 0.534 nan 8.270 nan 0.000 0.451 89 A N 1.290 124.146 122.820 0.060 0.000 1.929 89 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 89 A C 1.907 179.524 177.584 0.055 0.000 1.176 89 A CA 0.943 53.008 52.037 0.047 0.000 0.628 89 A CB -0.102 18.918 19.000 0.032 0.000 0.816 89 A HN 0.137 nan 8.150 nan 0.000 0.444 90 E N -0.080 120.174 120.200 0.089 0.000 2.152 90 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 90 E C 1.927 178.667 176.600 0.234 0.000 0.983 90 E CA 0.863 57.354 56.400 0.152 0.000 0.818 90 E CB -0.287 29.514 29.700 0.169 0.000 0.758 90 E HN 0.724 nan 8.360 nan 0.000 0.467 91 I N 1.802 122.482 120.570 0.183 0.000 2.163 91 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 91 I C 2.079 178.312 176.117 0.194 0.000 1.081 91 I CA 0.876 62.299 61.300 0.204 0.000 1.353 91 I CB -0.336 37.757 38.000 0.156 0.000 1.054 91 I HN -0.002 nan 8.210 nan 0.000 0.407 92 N N 1.003 119.779 118.700 0.128 0.000 2.094 92 N HA -0.244 4.496 4.740 -0.000 0.000 0.191 92 N C 1.894 177.432 175.510 0.047 0.000 1.023 92 N CA 1.610 54.716 53.050 0.094 0.000 0.857 92 N CB -0.521 38.006 38.487 0.066 0.000 1.013 92 N HN 0.419 nan 8.380 nan 0.000 0.426 93 R N -0.355 120.129 120.500 -0.027 0.000 2.081 93 R HA -0.106 4.233 4.340 -0.000 0.000 0.235 93 R C 1.837 177.959 176.300 -0.296 0.000 1.131 93 R CA 1.460 57.436 56.100 -0.208 0.000 0.960 93 R CB -0.684 29.410 30.300 -0.344 0.000 0.856 93 R HN 0.240 nan 8.270 nan 0.000 0.436 94 W N 0.554 121.865 121.300 0.018 0.000 2.476 94 W HA 0.202 4.863 4.660 0.002 0.000 0.281 94 W C 1.973 178.569 176.519 0.129 0.000 1.230 94 W CA 0.114 57.484 57.345 0.042 0.000 1.287 94 W CB 0.044 29.495 29.460 -0.015 0.000 1.108 94 W HN 0.002 nan 8.180 nan 0.000 0.567 95 I N 0.180 120.921 120.570 0.285 0.000 2.202 95 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 95 I C 2.567 178.750 176.117 0.111 0.000 1.091 95 I CA 1.432 62.879 61.300 0.245 0.000 1.368 95 I CB -0.835 37.321 38.000 0.261 0.000 1.058 95 I HN -0.052 nan 8.210 nan 0.000 0.410 96 A N 0.522 123.386 122.820 0.073 0.000 1.972 96 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 96 A C 2.199 179.762 177.584 -0.035 0.000 1.169 96 A CA 1.243 53.286 52.037 0.010 0.000 0.635 96 A CB -0.893 18.101 19.000 -0.010 0.000 0.810 96 A HN 0.479 nan 8.150 nan 0.000 0.446 97 F N 1.162 121.011 119.950 -0.169 0.000 2.102 97 F HA -0.156 4.370 4.527 -0.002 0.000 0.298 97 F C 2.475 178.179 175.800 -0.160 0.000 1.105 97 F CA 2.049 59.937 58.000 -0.187 0.000 1.239 97 F CB -0.417 38.453 39.000 -0.217 0.000 0.991 97 F HN 0.181 nan 8.300 nan 0.000 0.474 98 S N 0.138 115.670 115.700 -0.280 0.000 2.371 98 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 98 S C 1.961 176.181 174.600 -0.634 0.000 1.029 98 S CA 1.032 58.885 58.200 -0.578 0.000 0.978 98 S CB -0.649 62.111 63.200 -0.734 0.000 0.833 98 S HN 0.552 nan 8.310 nan 0.000 0.466 99 N N 0.827 119.198 118.700 -0.548 0.000 2.084 99 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 99 N C 1.585 177.062 175.510 -0.055 0.000 1.030 99 N CA 1.735 54.705 53.050 -0.134 0.000 0.849 99 N CB 0.021 38.573 38.487 0.109 0.000 1.012 99 N HN 0.496 nan 8.380 nan 0.000 0.423 100 S N -1.818 113.809 115.700 -0.122 0.000 2.526 100 S HA 0.166 4.635 4.470 -0.000 0.000 0.220 100 S C 0.714 175.190 174.600 -0.206 0.000 1.017 100 S CA -0.249 57.871 58.200 -0.132 0.000 0.930 100 S CB 0.581 63.734 63.200 -0.077 0.000 0.856 100 S HN 0.183 nan 8.310 nan 0.000 0.497 101 D N 1.482 121.713 120.400 -0.281 0.000 2.725 101 D HA 0.220 4.860 4.640 -0.000 0.000 0.269 101 D C 2.048 178.111 176.300 -0.396 0.000 1.018 101 D CA 0.629 54.425 54.000 -0.341 0.000 0.956 101 D CB -0.190 40.385 40.800 -0.376 0.000 1.141 101 D HN 0.242 nan 8.370 nan 0.000 0.478 102 V N 1.127 120.751 119.914 -0.485 0.000 2.239 102 V HA -0.190 3.929 4.120 -0.000 0.000 0.242 102 V C 2.412 178.535 176.094 0.048 0.000 1.038 102 V CA 1.687 63.782 62.300 -0.341 0.000 1.002 102 V CB -0.781 30.780 31.823 -0.437 0.000 0.641 102 V HN 0.292 nan 8.190 nan 0.000 0.449 103 H N 1.167 120.251 119.070 0.024 0.000 2.289 103 H HA -0.173 4.383 4.556 0.000 0.000 0.294 103 H C -0.310 174.977 175.328 -0.069 0.000 1.095 103 H CA 2.272 58.472 56.048 0.254 0.000 1.256 103 H CB -0.742 29.200 29.762 0.299 0.000 1.359 103 H HN 0.364 nan 8.280 nan 0.000 0.487 104 P HA -0.123 nan 4.420 nan 0.000 0.223 104 P C 1.277 178.024 177.300 -0.921 0.000 1.151 104 P CA 0.958 63.206 63.100 -1.420 0.000 0.787 104 P CB -0.053 30.803 31.700 -1.408 0.000 0.788 105 M N -2.152 117.206 119.600 -0.402 0.000 2.557 105 M HA -0.048 4.432 4.480 -0.000 0.000 0.259 105 M C 1.044 177.243 176.300 -0.167 0.000 1.086 105 M CA 1.369 56.506 55.300 -0.272 0.000 1.096 105 M CB -1.074 31.348 32.600 -0.296 0.000 1.424 105 M HN -0.105 nan 8.290 nan 0.000 0.488 106 Y N -2.310 118.019 120.300 0.048 0.000 2.544 106 Y HA -0.124 4.425 4.550 -0.002 0.000 0.286 106 Y C 1.398 177.551 175.900 0.421 0.000 1.141 106 Y CA 0.479 58.753 58.100 0.289 0.000 1.299 106 Y CB -0.336 38.386 38.460 0.436 0.000 1.030 106 Y HN 0.247 nan 8.280 nan 0.000 0.543 107 W N 0.005 121.486 121.300 0.301 0.000 2.304 107 W HA -0.276 4.384 4.660 0.000 0.000 0.315 107 W C 2.524 179.146 176.519 0.170 0.000 1.233 107 W CA 1.503 58.976 57.345 0.213 0.000 1.261 107 W CB -1.432 28.107 29.460 0.133 0.000 1.150 107 W HN 0.054 nan 8.180 nan 0.000 0.494 108 A N -0.484 122.528 122.820 0.319 0.000 2.015 108 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 108 A C 2.061 179.700 177.584 0.091 0.000 1.163 108 A CA 1.173 53.308 52.037 0.163 0.000 0.646 108 A CB -0.877 18.179 19.000 0.093 0.000 0.806 108 A HN 0.264 nan 8.150 nan 0.000 0.448 109 L N -2.205 119.079 121.223 0.101 0.000 2.554 109 L HA 0.116 4.456 4.340 -0.000 0.000 0.226 109 L C 0.369 177.024 176.870 -0.358 0.000 1.137 109 L CA 0.330 55.117 54.840 -0.088 0.000 0.863 109 L CB -0.010 42.020 42.059 -0.047 0.000 0.985 109 L HN 0.351 nan 8.230 nan 0.000 0.451 110 F N -0.555 119.466 119.950 0.119 0.000 2.841 110 F HA 0.389 4.915 4.527 -0.001 0.000 0.358 110 F C 1.337 177.152 175.800 0.024 0.000 1.261 110 F CA -0.212 57.821 58.000 0.055 0.000 1.233 110 F CB 0.621 39.638 39.000 0.028 0.000 1.008 110 F HN 0.003 nan 8.300 nan 0.000 0.507 111 G N 0.161 109.019 108.800 0.097 0.000 2.148 111 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.254 111 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.254 111 G C 1.464 176.403 174.900 0.065 0.000 0.981 111 G CA 0.257 45.387 45.100 0.050 0.000 0.670 111 G HN 0.704 nan 8.290 nan 0.000 0.528 112 G N -0.177 108.696 108.800 0.120 0.000 2.509 112 G HA2 0.189 4.149 3.960 -0.000 0.000 0.218 112 G HA3 0.189 4.149 3.960 -0.000 0.000 0.218 112 G C 1.452 176.471 174.900 0.199 0.000 1.124 112 G CA 2.044 47.226 45.100 0.137 0.000 0.776 112 G HN 1.521 nan 8.290 nan 0.000 0.547 113 T N -2.725 111.875 114.554 0.078 0.000 3.214 113 T HA 0.601 4.951 4.350 -0.000 0.000 0.264 113 T C 2.010 176.484 174.700 -0.377 0.000 1.012 113 T CA 0.742 62.740 62.100 -0.170 0.000 0.901 113 T CB 0.886 69.666 68.868 -0.147 0.000 1.070 113 T HN 0.172 nan 8.240 nan 0.000 0.561 114 A N 1.761 124.501 122.820 -0.133 0.000 2.024 114 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 114 A C 1.934 179.439 177.584 -0.132 0.000 1.164 114 A CA 1.454 53.427 52.037 -0.108 0.000 0.643 114 A CB -1.156 17.831 19.000 -0.021 0.000 0.806 114 A HN 0.900 nan 8.150 nan 0.000 0.451 115 Y N -0.945 119.350 120.300 -0.009 0.000 2.384 115 Y HA -0.063 4.487 4.550 -0.000 0.000 0.289 115 Y C 1.574 177.471 175.900 -0.005 0.000 1.152 115 Y CA 1.014 59.108 58.100 -0.010 0.000 1.258 115 Y CB -0.822 37.631 38.460 -0.012 0.000 0.979 115 Y HN 0.164 nan 8.280 nan 0.000 0.549 116 L N 0.074 120.901 121.223 -0.660 0.000 2.191 116 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 116 L C 1.827 178.609 176.870 -0.146 0.000 1.103 116 L CA 1.866 56.482 54.840 -0.373 0.000 0.769 116 L CB -0.599 41.206 42.059 -0.423 0.000 0.908 116 L HN 0.409 nan 8.230 nan 0.000 0.438 117 Q N -1.382 118.342 119.800 -0.126 0.000 2.858 117 Q HA -0.342 3.998 4.340 -0.000 0.000 0.191 117 Q C 0.525 176.490 176.000 -0.058 0.000 2.796 117 Q CA 1.952 57.717 55.803 -0.063 0.000 0.359 117 Q CB -1.167 27.556 28.738 -0.025 0.000 0.330 117 Q HN 0.523 nan 8.270 nan 0.000 0.511 118 D N 1.786 122.151 120.400 -0.058 0.000 2.371 118 D HA 0.103 4.743 4.640 -0.000 0.000 0.256 118 D C -1.661 174.607 176.300 -0.053 0.000 1.193 118 D CA -1.340 52.633 54.000 -0.045 0.000 0.881 118 D CB 1.070 41.849 40.800 -0.035 0.000 1.143 118 D HN -0.046 nan 8.370 nan 0.000 0.473 119 P HA -0.214 nan 4.420 nan 0.000 0.216 119 P C 1.100 178.376 177.300 -0.040 0.000 1.150 119 P CA 1.143 64.219 63.100 -0.041 0.000 0.843 119 P CB 0.120 31.802 31.700 -0.030 0.000 0.787 120 Q N -1.043 118.736 119.800 -0.034 0.000 2.084 120 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 120 Q C 1.995 177.973 176.000 -0.036 0.000 0.978 120 Q CA 1.992 57.777 55.803 -0.029 0.000 0.844 120 Q CB -0.621 28.104 28.738 -0.022 0.000 0.898 120 Q HN 0.036 nan 8.270 nan 0.000 0.426 121 M N -0.111 119.463 119.600 -0.044 0.000 2.132 121 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 121 M C 2.223 178.479 176.300 -0.072 0.000 1.065 121 M CA 1.248 56.516 55.300 -0.054 0.000 1.122 121 M CB -0.670 31.894 32.600 -0.060 0.000 1.365 121 M HN 0.338 nan 8.290 nan 0.000 0.411 122 I N 0.289 120.807 120.570 -0.088 0.000 2.226 122 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 122 I C 2.626 178.705 176.117 -0.063 0.000 1.100 122 I CA 1.269 62.511 61.300 -0.096 0.000 1.374 122 I CB -0.600 37.341 38.000 -0.098 0.000 1.057 122 I HN 0.210 nan 8.210 nan 0.000 0.413 123 A N 0.694 123.484 122.820 -0.050 0.000 1.933 123 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 123 A C 2.401 179.965 177.584 -0.032 0.000 1.175 123 A CA 1.477 53.491 52.037 -0.038 0.000 0.628 123 A CB -0.550 18.431 19.000 -0.031 0.000 0.814 123 A HN 0.311 nan 8.150 nan 0.000 0.444 124 R N 0.060 120.541 120.500 -0.031 0.000 2.092 124 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 124 R C 2.668 178.956 176.300 -0.022 0.000 1.119 124 R CA 1.631 57.717 56.100 -0.023 0.000 0.970 124 R CB -0.354 29.933 30.300 -0.020 0.000 0.864 124 R HN 0.738 nan 8.270 nan 0.000 0.440 125 S N 0.550 116.234 115.700 -0.026 0.000 2.382 125 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 125 S C 1.889 176.481 174.600 -0.014 0.000 1.027 125 S CA 0.980 59.171 58.200 -0.015 0.000 0.991 125 S CB -0.114 63.073 63.200 -0.022 0.000 0.823 125 S HN 0.346 nan 8.310 nan 0.000 0.469 126 Q N 0.843 120.628 119.800 -0.024 0.000 2.083 126 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 126 Q C 1.760 177.742 176.000 -0.031 0.000 0.969 126 Q CA 1.446 57.231 55.803 -0.029 0.000 0.838 126 Q CB -0.204 28.511 28.738 -0.038 0.000 0.900 126 Q HN 0.547 nan 8.270 nan 0.000 0.436 127 D N 0.459 120.843 120.400 -0.026 0.000 2.117 127 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 127 D C 1.528 177.812 176.300 -0.025 0.000 0.987 127 D CA 1.162 55.148 54.000 -0.023 0.000 0.829 127 D CB -0.356 40.434 40.800 -0.018 0.000 0.961 127 D HN 0.180 nan 8.370 nan 0.000 0.460 128 N N 0.611 119.297 118.700 -0.024 0.000 2.069 128 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 128 N C 1.665 177.148 175.510 -0.046 0.000 1.031 128 N CA 1.943 54.977 53.050 -0.027 0.000 0.852 128 N CB -0.129 38.348 38.487 -0.017 0.000 1.018 128 N HN 0.076 nan 8.380 nan 0.000 0.423 129 A N 0.654 123.442 122.820 -0.054 0.000 1.883 129 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 129 A C 2.258 179.765 177.584 -0.129 0.000 1.186 129 A CA 1.387 53.366 52.037 -0.096 0.000 0.624 129 A CB -0.618 18.334 19.000 -0.079 0.000 0.822 129 A HN 0.350 nan 8.150 nan 0.000 0.444 130 R N -0.248 120.201 120.500 -0.084 0.000 2.081 130 R HA -0.169 4.170 4.340 -0.000 0.000 0.235 130 R C 2.604 178.883 176.300 -0.035 0.000 1.131 130 R CA 1.627 57.693 56.100 -0.056 0.000 0.960 130 R CB -0.348 29.938 30.300 -0.024 0.000 0.856 130 R HN 0.891 nan 8.270 nan 0.000 0.436 131 Q N 0.451 120.231 119.800 -0.033 0.000 2.079 131 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 131 Q C 1.623 177.603 176.000 -0.033 0.000 0.974 131 Q CA 0.877 56.668 55.803 -0.021 0.000 0.840 131 Q CB -0.192 28.537 28.738 -0.015 0.000 0.898 131 Q HN 0.131 nan 8.270 nan 0.000 0.430 132 K N 0.964 121.326 120.400 -0.063 0.000 2.097 132 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 132 K C 2.201 178.724 176.600 -0.128 0.000 1.050 132 K CA 0.693 56.928 56.287 -0.087 0.000 0.938 132 K CB -0.125 32.312 32.500 -0.105 0.000 0.718 132 K HN 0.255 nan 8.250 nan 0.000 0.442 133 L N 0.585 121.711 121.223 -0.162 0.000 2.141 133 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 133 L C 2.667 179.497 176.870 -0.067 0.000 1.094 133 L CA 0.849 55.549 54.840 -0.234 0.000 0.763 133 L CB -0.268 41.641 42.059 -0.252 0.000 0.908 133 L HN 0.079 nan 8.230 nan 0.000 0.437 134 R N 0.063 120.591 120.500 0.047 0.000 2.073 134 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 134 R C 2.005 178.366 176.300 0.102 0.000 1.134 134 R CA 1.831 58.005 56.100 0.124 0.000 0.952 134 R CB -0.833 29.511 30.300 0.073 0.000 0.850 134 R HN 0.099 nan 8.270 nan 0.000 0.433 135 V N 0.927 120.864 119.914 0.038 0.000 2.295 135 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 135 V C 2.382 178.514 176.094 0.063 0.000 1.049 135 V CA 1.988 64.312 62.300 0.040 0.000 1.024 135 V CB -0.501 31.328 31.823 0.011 0.000 0.648 135 V HN 0.314 nan 8.190 nan 0.000 0.447 136 L N -1.620 119.604 121.223 0.002 0.000 2.056 136 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 136 L C 2.527 179.521 176.870 0.207 0.000 1.078 136 L CA 1.639 56.508 54.840 0.048 0.000 0.749 136 L CB -0.587 41.315 42.059 -0.261 0.000 0.901 136 L HN 0.302 nan 8.230 nan 0.000 0.433 137 Y N -0.062 120.358 120.300 0.200 0.000 2.373 137 Y HA -0.164 4.388 4.550 0.003 0.000 0.293 137 Y C 2.685 178.665 175.900 0.134 0.000 1.129 137 Y CA 0.624 58.835 58.100 0.186 0.000 1.226 137 Y CB -0.503 38.032 38.460 0.125 0.000 1.000 137 Y HN 0.223 nan 8.280 nan 0.000 0.549 138 Q N -0.350 119.596 119.800 0.242 0.000 2.119 138 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 138 Q C 2.353 178.438 176.000 0.142 0.000 0.972 138 Q CA 1.217 57.113 55.803 0.155 0.000 0.847 138 Q CB -0.121 28.684 28.738 0.112 0.000 0.903 138 Q HN 0.389 nan 8.270 nan 0.000 0.433 139 R N 0.159 120.756 120.500 0.162 0.000 2.073 139 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 139 R C 2.186 178.569 176.300 0.138 0.000 1.134 139 R CA 1.317 57.501 56.100 0.141 0.000 0.952 139 R CB -0.239 30.147 30.300 0.144 0.000 0.850 139 R HN 0.232 nan 8.270 nan 0.000 0.433 140 A N 0.546 123.459 122.820 0.155 0.000 1.902 140 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 140 A C 1.794 179.388 177.584 0.017 0.000 1.181 140 A CA 2.035 54.105 52.037 0.054 0.000 0.623 140 A CB -0.710 18.421 19.000 0.217 0.000 0.818 140 A HN 0.544 nan 8.150 nan 0.000 0.443 141 D N -0.434 120.009 120.400 0.073 0.000 2.117 141 D HA -0.011 4.629 4.640 -0.000 0.000 0.198 141 D C 1.994 178.297 176.300 0.006 0.000 0.982 141 D CA 1.522 55.537 54.000 0.025 0.000 0.828 141 D CB -0.180 40.651 40.800 0.053 0.000 0.967 141 D HN 0.336 nan 8.370 nan 0.000 0.464 142 A N -0.796 122.059 122.820 0.059 0.000 1.972 142 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 142 A C 2.079 179.730 177.584 0.112 0.000 1.169 142 A CA 1.927 54.009 52.037 0.075 0.000 0.635 142 A CB -1.013 18.057 19.000 0.116 0.000 0.810 142 A HN 0.493 nan 8.150 nan 0.000 0.446 143 H N -0.276 118.813 119.070 0.031 0.000 2.363 143 H HA 0.106 4.662 4.556 -0.000 0.000 0.301 143 H C 1.608 176.946 175.328 0.016 0.000 1.074 143 H CA 1.670 57.751 56.048 0.055 0.000 1.354 143 H CB -0.195 29.486 29.762 -0.136 0.000 1.397 143 H HN 0.353 nan 8.280 nan 0.000 0.516 144 L N 0.173 121.319 121.223 -0.129 0.000 2.465 144 L HA -0.076 4.264 4.340 -0.000 0.000 0.224 144 L C 2.236 178.958 176.870 -0.247 0.000 1.145 144 L CA 0.753 55.465 54.840 -0.213 0.000 0.834 144 L CB -0.186 41.746 42.059 -0.211 0.000 0.944 144 L HN 0.235 nan 8.230 nan 0.000 0.451 145 K N -0.639 119.582 120.400 -0.297 0.000 2.147 145 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 145 K C 1.317 177.488 176.600 -0.715 0.000 1.049 145 K CA 0.967 56.953 56.287 -0.501 0.000 0.936 145 K CB 0.016 32.136 32.500 -0.633 0.000 0.722 145 K HN 0.460 nan 8.250 nan 0.000 0.446 146 H N -1.513 117.394 119.070 -0.273 0.000 2.893 146 H HA 0.187 4.744 4.556 0.003 0.000 0.270 146 H C -0.303 174.532 175.328 -0.822 0.000 1.095 146 H CA 0.038 55.804 56.048 -0.470 0.000 1.186 146 H CB 0.498 29.981 29.762 -0.466 0.000 1.562 146 H HN 0.143 nan 8.280 nan 0.000 0.536 147 H N -0.267 118.639 119.070 -0.273 0.000 2.771 147 H HA 0.210 4.766 4.556 -0.000 0.000 0.361 147 H C 0.706 175.870 175.328 -0.273 0.000 1.108 147 H CA -0.582 55.297 56.048 -0.282 0.000 1.201 147 H CB 1.378 30.847 29.762 -0.488 0.000 1.681 147 H HN -0.145 nan 8.280 nan 0.000 0.534 148 N N 1.341 119.971 118.700 -0.117 0.000 2.188 148 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 148 N C -0.453 174.651 175.510 -0.676 0.000 1.018 148 N CA 1.086 53.937 53.050 -0.332 0.000 0.858 148 N CB 0.258 38.639 38.487 -0.176 0.000 0.989 148 N HN 0.522 nan 8.380 nan 0.000 0.426 149 W N -1.188 120.131 121.300 0.032 0.000 3.032 149 W HA 0.419 5.082 4.660 0.006 0.000 0.341 149 W C 1.070 177.546 176.519 -0.072 0.000 1.202 149 W CA -0.811 56.559 57.345 0.043 0.000 1.132 149 W CB 0.414 29.904 29.460 0.052 0.000 1.465 149 W HN -0.309 nan 8.180 nan 0.000 0.576 150 L N 1.607 122.875 121.223 0.075 0.000 2.017 150 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 150 L C 1.096 177.778 176.870 -0.312 0.000 1.073 150 L CA 1.444 56.028 54.840 -0.427 0.000 0.745 150 L CB -0.717 40.965 42.059 -0.629 0.000 0.894 150 L HN 0.426 nan 8.230 nan 0.000 0.432 151 A N -0.662 122.172 122.820 0.024 0.000 2.342 151 A HA 0.443 4.763 4.320 -0.000 0.000 0.323 151 A C 0.227 177.901 177.584 0.150 0.000 1.125 151 A CA -0.521 51.602 52.037 0.143 0.000 0.785 151 A CB 0.815 19.949 19.000 0.224 0.000 1.221 151 A HN 0.393 nan 8.150 nan 0.000 0.463 152 N N 1.067 119.851 118.700 0.139 0.000 2.713 152 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 152 N C 0.958 176.553 175.510 0.143 0.000 1.117 152 N CA 2.070 55.194 53.050 0.124 0.000 0.770 152 N CB -1.423 37.121 38.487 0.095 0.000 1.137 152 N HN 2.182 nan 8.380 nan 0.000 0.566 153 G N -0.420 108.498 108.800 0.198 0.000 2.203 153 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 153 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 153 G C -0.163 174.939 174.900 0.338 0.000 1.012 153 G CA 1.127 46.383 45.100 0.260 0.000 0.749 153 G HN 0.619 nan 8.290 nan 0.000 0.512 154 Q N -1.031 118.895 119.800 0.210 0.000 2.359 154 Q HA 0.449 4.789 4.340 -0.000 0.000 0.274 154 Q C 0.394 176.181 176.000 -0.355 0.000 1.074 154 Q CA -1.142 54.600 55.803 -0.100 0.000 0.810 154 Q CB 1.760 30.444 28.738 -0.090 0.000 1.342 154 Q HN 0.580 nan 8.270 nan 0.000 0.427 155 R N 0.493 120.355 120.500 -1.064 0.000 2.623 155 R HA 0.372 4.712 4.340 -0.000 0.000 0.271 155 R C -0.397 175.692 176.300 -0.353 0.000 1.043 155 R CA 0.287 55.779 56.100 -1.013 0.000 1.083 155 R CB 0.388 29.616 30.300 -1.788 0.000 0.974 155 R HN 0.664 nan 8.270 nan 0.000 0.436 156 S N 0.947 116.648 115.700 0.002 0.000 2.752 156 S HA 0.408 4.878 4.470 -0.000 0.000 0.284 156 S C 0.910 175.714 174.600 0.340 0.000 1.189 156 S CA -0.597 57.704 58.200 0.169 0.000 0.835 156 S CB 1.026 64.310 63.200 0.141 0.000 1.192 156 S HN 0.611 nan 8.310 nan 0.000 0.506 157 G N 0.381 109.337 108.800 0.261 0.000 2.479 157 G HA2 0.096 4.056 3.960 -0.000 0.000 0.220 157 G HA3 0.096 4.056 3.960 -0.000 0.000 0.220 157 G C 1.415 176.493 174.900 0.296 0.000 1.115 157 G CA 1.010 46.244 45.100 0.224 0.000 0.757 157 G HN 1.233 nan 8.290 nan 0.000 0.560 158 A N 1.294 124.311 122.820 0.328 0.000 1.902 158 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 158 A C 2.094 179.933 177.584 0.424 0.000 1.181 158 A CA 1.965 54.230 52.037 0.380 0.000 0.623 158 A CB -0.361 18.863 19.000 0.373 0.000 0.818 158 A HN 0.336 nan 8.150 nan 0.000 0.443 159 D N 0.119 120.803 120.400 0.473 0.000 2.117 159 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 159 D C 2.277 178.965 176.300 0.647 0.000 0.982 159 D CA 1.405 55.825 54.000 0.700 0.000 0.828 159 D CB -0.374 40.922 40.800 0.827 0.000 0.967 159 D HN 0.441 nan 8.370 nan 0.000 0.464 160 A N 0.789 123.842 122.820 0.389 0.000 1.883 160 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 160 A C 2.183 179.918 177.584 0.251 0.000 1.186 160 A CA 1.157 53.268 52.037 0.123 0.000 0.624 160 A CB -0.958 17.912 19.000 -0.216 0.000 0.822 160 A HN 0.201 nan 8.150 nan 0.000 0.444 161 Y N -0.292 120.097 120.300 0.148 0.000 2.163 161 Y HA -0.123 4.426 4.550 -0.001 0.000 0.288 161 Y C 2.156 178.122 175.900 0.109 0.000 1.136 161 Y CA 1.253 59.410 58.100 0.095 0.000 1.147 161 Y CB -0.749 37.790 38.460 0.131 0.000 0.987 161 Y HN 0.261 nan 8.280 nan 0.000 0.509 162 L N -0.411 121.072 121.223 0.433 0.000 2.012 162 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 162 L C 2.341 179.456 176.870 0.408 0.000 1.073 162 L CA 2.148 57.225 54.840 0.394 0.000 0.748 162 L CB -1.510 40.772 42.059 0.371 0.000 0.891 162 L HN 0.358 nan 8.230 nan 0.000 0.431 163 Y N -0.567 119.993 120.300 0.434 0.000 2.151 163 Y HA -0.256 4.292 4.550 -0.003 0.000 0.284 163 Y C 2.248 178.187 175.900 0.066 0.000 1.166 163 Y CA 2.225 60.503 58.100 0.297 0.000 1.163 163 Y CB -0.714 37.801 38.460 0.091 0.000 0.974 163 Y HN 0.039 nan 8.280 nan 0.000 0.511 164 V N 0.290 120.014 119.914 -0.318 0.000 2.427 164 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 164 V C 2.606 178.024 176.094 -1.127 0.000 1.051 164 V CA 2.338 64.246 62.300 -0.653 0.000 1.048 164 V CB -1.428 30.148 31.823 -0.412 0.000 0.666 164 V HN 0.723 nan 8.190 nan 0.000 0.456 165 T N -1.545 112.506 114.554 -0.837 0.000 2.821 165 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 165 T C 1.874 176.369 174.700 -0.341 0.000 1.046 165 T CA 1.263 62.842 62.100 -0.869 0.000 1.139 165 T CB -0.440 68.319 68.868 -0.181 0.000 0.871 165 T HN 0.375 nan 8.240 nan 0.000 0.454 166 L N 0.256 121.369 121.223 -0.183 0.000 2.131 166 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 166 L C 3.268 180.044 176.870 -0.156 0.000 1.092 166 L CA 1.290 56.040 54.840 -0.150 0.000 0.759 166 L CB -0.443 41.634 42.059 0.029 0.000 0.903 166 L HN 0.239 nan 8.230 nan 0.000 0.435 167 R N -0.910 119.469 120.500 -0.203 0.000 2.096 167 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 167 R C 2.118 178.472 176.300 0.089 0.000 1.127 167 R CA 1.459 57.513 56.100 -0.076 0.000 0.968 167 R CB -0.292 29.886 30.300 -0.202 0.000 0.861 167 R HN 0.388 nan 8.270 nan 0.000 0.440 168 W N 0.609 121.887 121.300 -0.036 0.000 2.381 168 W HA 0.065 4.726 4.660 0.001 0.000 0.301 168 W C 2.423 179.050 176.519 0.180 0.000 1.205 168 W CA 0.343 57.709 57.345 0.035 0.000 1.285 168 W CB -1.186 28.094 29.460 -0.299 0.000 1.133 168 W HN 0.154 nan 8.180 nan 0.000 0.521 169 A N 0.979 124.049 122.820 0.417 0.000 1.892 169 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 169 A C 2.030 179.710 177.584 0.159 0.000 1.188 169 A CA 2.484 54.739 52.037 0.362 0.000 0.631 169 A CB -0.836 18.260 19.000 0.161 0.000 0.822 169 A HN 0.305 nan 8.150 nan 0.000 0.447 170 K N -0.567 119.863 120.400 0.050 0.000 2.211 170 K HA -0.054 4.265 4.320 -0.000 0.000 0.203 170 K C 2.382 179.021 176.600 0.065 0.000 1.050 170 K CA 1.572 57.859 56.287 -0.001 0.000 0.945 170 K CB -0.168 32.281 32.500 -0.085 0.000 0.732 170 K HN 0.493 nan 8.250 nan 0.000 0.451 171 K N 0.647 121.128 120.400 0.135 0.000 2.186 171 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 171 K C 1.741 178.391 176.600 0.084 0.000 1.052 171 K CA 1.285 57.651 56.287 0.130 0.000 0.965 171 K CB -0.403 32.219 32.500 0.203 0.000 0.746 171 K HN 0.183 nan 8.250 nan 0.000 0.457 172 V N -3.598 116.381 119.914 0.109 0.000 3.483 172 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 172 V C 1.230 177.349 176.094 0.043 0.000 1.389 172 V CA 0.388 62.708 62.300 0.032 0.000 1.101 172 V CB -0.598 31.199 31.823 -0.045 0.000 0.971 172 V HN 0.978 nan 8.190 nan 0.000 0.434 173 G N 0.526 109.360 108.800 0.057 0.000 2.182 173 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 173 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 173 G C -0.013 174.915 174.900 0.046 0.000 1.042 173 G CA 0.097 45.218 45.100 0.036 0.000 0.775 173 G HN 0.838 nan 8.290 nan 0.000 0.501 174 V N 0.763 120.727 119.914 0.084 0.000 2.521 174 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 174 V C 0.823 176.950 176.094 0.056 0.000 1.034 174 V CA -0.057 62.300 62.300 0.094 0.000 1.045 174 V CB 1.480 33.419 31.823 0.192 0.000 0.974 174 V HN 0.444 nan 8.190 nan 0.000 0.480 175 D N 4.629 125.058 120.400 0.048 0.000 2.346 175 D HA 0.144 4.784 4.640 -0.000 0.000 0.260 175 D C 0.480 176.799 176.300 0.031 0.000 1.252 175 D CA 0.291 54.309 54.000 0.029 0.000 0.895 175 D CB 0.614 41.431 40.800 0.028 0.000 1.097 175 D HN 0.471 nan 8.370 nan 0.000 0.489 176 L N 2.611 123.827 121.223 -0.012 0.000 2.857 176 L HA 0.141 4.481 4.340 -0.000 0.000 0.249 176 L C 0.809 177.665 176.870 -0.024 0.000 1.172 176 L CA -0.382 54.436 54.840 -0.038 0.000 0.980 176 L CB -0.052 41.926 42.059 -0.134 0.000 1.299 176 L HN 0.304 nan 8.230 nan 0.000 0.535 177 S N -1.090 114.604 115.700 -0.009 0.000 2.560 177 S HA 0.143 4.613 4.470 -0.000 0.000 0.284 177 S C 1.081 175.684 174.600 0.006 0.000 1.327 177 S CA 0.132 58.329 58.200 -0.005 0.000 1.055 177 S CB 1.205 64.404 63.200 -0.001 0.000 0.868 177 S HN 0.333 nan 8.310 nan 0.000 0.506 178 S N 0.552 116.253 115.700 0.003 0.000 3.127 178 S HA -0.140 4.330 4.470 -0.000 0.000 0.281 178 S C 0.133 174.738 174.600 0.009 0.000 1.293 178 S CA 1.075 59.279 58.200 0.006 0.000 1.156 178 S CB -2.031 61.175 63.200 0.010 0.000 1.389 178 S HN 0.794 nan 8.310 nan 0.000 0.672 179 L N 1.910 123.138 121.223 0.009 0.000 2.556 179 L HA 0.273 4.613 4.340 -0.000 0.000 0.245 179 L C 0.787 177.661 176.870 0.008 0.000 1.174 179 L CA -0.522 54.327 54.840 0.015 0.000 1.117 179 L CB 0.224 42.300 42.059 0.028 0.000 1.409 179 L HN 0.044 nan 8.230 nan 0.000 0.411 180 D N 1.637 122.036 120.400 -0.001 0.000 2.144 180 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 180 D C 2.055 178.352 176.300 -0.006 0.000 0.978 180 D CA 1.333 55.330 54.000 -0.005 0.000 0.833 180 D CB 0.417 41.208 40.800 -0.016 0.000 0.961 180 D HN 0.539 nan 8.370 nan 0.000 0.470 181 A N 0.523 123.328 122.820 -0.025 0.000 1.968 181 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 181 A C 2.135 179.731 177.584 0.019 0.000 1.169 181 A CA 0.631 52.643 52.037 -0.041 0.000 0.638 181 A CB -0.504 18.436 19.000 -0.100 0.000 0.812 181 A HN 0.190 nan 8.150 nan 0.000 0.446 182 L N 0.628 121.874 121.223 0.038 0.000 2.072 182 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 182 L C 2.795 179.789 176.870 0.206 0.000 1.079 182 L CA 2.477 57.377 54.840 0.100 0.000 0.752 182 L CB -0.425 41.664 42.059 0.050 0.000 0.906 182 L HN 0.492 nan 8.230 nan 0.000 0.436 183 S N -0.922 114.850 115.700 0.120 0.000 2.387 183 S HA -0.049 4.421 4.470 -0.000 0.000 0.226 183 S C 2.102 176.806 174.600 0.173 0.000 1.026 183 S CA 0.641 58.923 58.200 0.136 0.000 0.972 183 S CB -0.813 62.417 63.200 0.051 0.000 0.814 183 S HN 0.414 nan 8.310 nan 0.000 0.477 184 A N 1.147 124.033 122.820 0.110 0.000 1.969 184 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 184 A C 1.922 179.548 177.584 0.069 0.000 1.169 184 A CA 1.258 53.331 52.037 0.060 0.000 0.635 184 A CB -0.979 18.024 19.000 0.004 0.000 0.810 184 A HN 0.623 nan 8.150 nan 0.000 0.445 185 F N -0.662 119.277 119.950 -0.018 0.000 2.113 185 F HA -0.109 4.415 4.527 -0.004 0.000 0.297 185 F C 1.868 177.721 175.800 0.089 0.000 1.103 185 F CA 1.805 59.785 58.000 -0.033 0.000 1.248 185 F CB -0.451 38.540 39.000 -0.014 0.000 0.999 185 F HN 0.251 nan 8.300 nan 0.000 0.475 186 F N 1.586 121.586 119.950 0.082 0.000 2.126 186 F HA -0.175 4.350 4.527 -0.005 0.000 0.299 186 F C 2.275 178.061 175.800 -0.022 0.000 1.096 186 F CA 2.246 60.290 58.000 0.074 0.000 1.255 186 F CB -0.543 38.556 39.000 0.165 0.000 0.997 186 F HN 0.077 nan 8.300 nan 0.000 0.479 187 E N -0.055 120.197 120.200 0.087 0.000 2.072 187 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 187 E C 2.234 178.755 176.600 -0.131 0.000 0.985 187 E CA 1.362 57.758 56.400 -0.007 0.000 0.801 187 E CB -0.274 29.458 29.700 0.054 0.000 0.750 187 E HN 0.511 nan 8.360 nan 0.000 0.452 188 R N 0.389 120.791 120.500 -0.163 0.000 2.148 188 R HA -0.083 4.257 4.340 -0.000 0.000 0.227 188 R C 1.998 178.175 176.300 -0.204 0.000 1.103 188 R CA 1.138 57.138 56.100 -0.167 0.000 0.983 188 R CB -0.120 30.084 30.300 -0.161 0.000 0.874 188 R HN 0.087 nan 8.270 nan 0.000 0.451 189 M N 1.424 120.785 119.600 -0.400 0.000 2.098 189 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 189 M C 1.910 177.872 176.300 -0.563 0.000 1.072 189 M CA 1.637 56.609 55.300 -0.546 0.000 1.133 189 M CB -0.726 31.292 32.600 -0.969 0.000 1.344 189 M HN 0.253 nan 8.290 nan 0.000 0.414 190 E N 0.041 119.902 120.200 -0.565 0.000 2.333 190 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 190 E C 1.717 178.197 176.600 -0.199 0.000 1.007 190 E CA 1.009 57.182 56.400 -0.379 0.000 0.845 190 E CB -0.038 29.477 29.700 -0.308 0.000 0.766 190 E HN 0.443 nan 8.360 nan 0.000 0.507 191 A N 1.296 124.018 122.820 -0.162 0.000 2.178 191 A HA -0.058 4.262 4.320 -0.000 0.000 0.211 191 A C 1.004 178.545 177.584 -0.072 0.000 1.157 191 A CA -0.044 51.938 52.037 -0.091 0.000 0.780 191 A CB 0.075 19.033 19.000 -0.070 0.000 0.828 191 A HN 0.087 nan 8.150 nan 0.000 0.476 192 D N 0.654 121.003 120.400 -0.085 0.000 2.390 192 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 192 D C -1.475 174.821 176.300 -0.006 0.000 1.144 192 D CA -1.434 52.552 54.000 -0.024 0.000 0.880 192 D CB 1.440 42.268 40.800 0.046 0.000 1.182 192 D HN 0.080 nan 8.370 nan 0.000 0.451 193 P HA -0.081 nan 4.420 nan 0.000 0.218 193 P C 1.302 178.627 177.300 0.041 0.000 1.149 193 P CA 0.802 63.913 63.100 0.018 0.000 0.817 193 P CB 0.140 31.849 31.700 0.016 0.000 0.785 194 G N 0.312 109.187 108.800 0.125 0.000 2.402 194 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 194 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 194 G C 1.709 176.572 174.900 -0.062 0.000 1.162 194 G CA 0.573 45.748 45.100 0.126 0.000 0.777 194 G HN 0.156 nan 8.290 nan 0.000 0.539 195 V N 0.552 120.428 119.914 -0.064 0.000 2.295 195 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 195 V C 2.897 178.888 176.094 -0.172 0.000 1.049 195 V CA 2.241 64.405 62.300 -0.226 0.000 1.024 195 V CB -0.683 30.938 31.823 -0.336 0.000 0.648 195 V HN 0.408 nan 8.190 nan 0.000 0.447 196 Q N -0.164 119.572 119.800 -0.107 0.000 2.061 196 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 196 Q C 2.433 178.402 176.000 -0.053 0.000 0.984 196 Q CA 1.859 57.622 55.803 -0.068 0.000 0.846 196 Q CB -0.470 28.241 28.738 -0.043 0.000 0.902 196 Q HN 0.673 nan 8.270 nan 0.000 0.421 197 A N 1.093 123.885 122.820 -0.048 0.000 1.908 197 A HA -0.183 4.136 4.320 -0.000 0.000 0.218 197 A C 2.284 179.828 177.584 -0.067 0.000 1.181 197 A CA 1.741 53.762 52.037 -0.026 0.000 0.627 197 A CB -0.866 18.137 19.000 0.005 0.000 0.818 197 A HN 0.419 nan 8.150 nan 0.000 0.445 198 A N -0.184 122.500 122.820 -0.227 0.000 1.858 198 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 198 A C 2.179 179.624 177.584 -0.232 0.000 1.190 198 A CA 1.487 53.187 52.037 -0.562 0.000 0.617 198 A CB -0.702 17.829 19.000 -0.780 0.000 0.827 198 A HN 0.471 nan 8.150 nan 0.000 0.443 199 L N -0.913 120.242 121.223 -0.114 0.000 2.042 199 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 199 L C 2.939 179.835 176.870 0.043 0.000 1.076 199 L CA 2.031 56.869 54.840 -0.003 0.000 0.749 199 L CB -0.602 41.465 42.059 0.013 0.000 0.893 199 L HN 0.591 nan 8.230 nan 0.000 0.432 200 Q N -0.107 119.711 119.800 0.030 0.000 2.046 200 Q HA -0.204 4.135 4.340 -0.000 0.000 0.200 200 Q C 2.327 178.386 176.000 0.098 0.000 0.975 200 Q CA 1.717 57.552 55.803 0.052 0.000 0.836 200 Q CB -0.105 28.652 28.738 0.032 0.000 0.896 200 Q HN 0.507 nan 8.270 nan 0.000 0.428 201 A N 0.742 123.646 122.820 0.139 0.000 1.978 201 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 201 A C 1.622 179.434 177.584 0.380 0.000 1.170 201 A CA 1.598 53.783 52.037 0.247 0.000 0.636 201 A CB -0.403 18.794 19.000 0.328 0.000 0.810 201 A HN 0.490 nan 8.150 nan 0.000 0.448 202 E N -1.471 118.924 120.200 0.326 0.000 2.481 202 E HA 0.211 4.560 4.350 -0.000 0.000 0.195 202 E C 0.994 177.753 176.600 0.264 0.000 1.047 202 E CA 0.267 56.883 56.400 0.359 0.000 0.867 202 E CB -0.129 29.707 29.700 0.227 0.000 0.858 202 E HN 0.743 nan 8.360 nan 0.000 0.513 203 G N 1.619 110.520 108.800 0.169 0.000 2.198 203 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 203 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 203 G C 0.660 175.614 174.900 0.089 0.000 1.042 203 G CA 0.315 45.474 45.100 0.099 0.000 0.791 203 G HN 0.266 nan 8.290 nan 0.000 0.502 204 L N -0.815 120.465 121.223 0.094 0.000 2.416 204 L HA 0.433 4.773 4.340 -0.000 0.000 0.216 204 L C 1.748 178.662 176.870 0.074 0.000 1.098 204 L CA 0.878 55.771 54.840 0.088 0.000 0.840 204 L CB -0.155 41.962 42.059 0.096 0.000 0.981 204 L HN 0.639 nan 8.230 nan 0.000 0.462 205 I N 0.000 120.606 120.570 0.060 0.000 2.984 205 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 205 I CA 0.000 61.329 61.300 0.048 0.000 1.566 205 I CB 0.000 38.024 38.000 0.039 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494