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 3nh0_1_B DATA FIRST_RESID 8 DATA SEQUENCE TGLCDRFRGF YPVVIDVETA GFNAKTDALL EIAAITLKMD EQGWLMPDTT DATA SEQUENCE LHFHVEPFVG ANLQPEALAF NGIDPNDPDR GAVSEYEALH EIFKVVRKGI DATA SEQUENCE KASGCNRAIM VAHNANFDHS FMMAAAERAS LKRNPFHPFA TFDTAALAGL DATA SEQUENCE ALGQTVLSKA CQTAGMDFDS TQAHSALYDT ERTAVLFCEI VNRWKRLGGW DATA SEQUENCE PLSAAEEV 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.695 174.700 -0.008 0.000 1.109 8 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 8 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 9 G N 0.965 109.774 108.800 0.015 0.000 2.420 9 G HA2 0.552 4.511 3.960 -0.001 0.000 0.284 9 G HA3 0.552 4.511 3.960 -0.001 0.000 0.284 9 G C 0.859 175.776 174.900 0.028 0.000 1.177 9 G CA -0.706 44.410 45.100 0.028 0.000 0.841 9 G HN 0.266 nan 8.290 nan 0.000 0.527 10 L N 2.498 123.754 121.223 0.054 0.000 2.081 10 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 10 L C 2.863 179.792 176.870 0.098 0.000 1.080 10 L CA 2.494 57.381 54.840 0.078 0.000 0.754 10 L CB -0.593 41.558 42.059 0.153 0.000 0.893 10 L HN 0.721 nan 8.230 nan 0.000 0.433 11 C N -2.362 117.004 119.300 0.109 0.000 2.472 11 C HA 0.020 4.479 4.460 -0.001 0.000 0.278 11 C C 1.955 176.989 174.990 0.074 0.000 1.447 11 C CA 0.169 59.255 59.018 0.114 0.000 1.773 11 C CB -1.312 26.484 27.740 0.094 0.000 1.793 11 C HN 0.526 nan 8.230 nan 0.000 0.544 12 D N 0.782 121.212 120.400 0.050 0.000 2.305 12 D HA -0.020 4.619 4.640 -0.001 0.000 0.206 12 D C 2.319 178.648 176.300 0.048 0.000 0.974 12 D CA 0.708 54.747 54.000 0.065 0.000 0.871 12 D CB -0.301 40.548 40.800 0.082 0.000 0.947 12 D HN 0.450 nan 8.370 nan 0.000 0.516 13 R N 0.310 120.727 120.500 -0.139 0.000 2.073 13 R HA 0.007 4.346 4.340 -0.001 0.000 0.229 13 R C 0.500 176.332 176.300 -0.780 0.000 1.120 13 R CA 0.974 56.714 56.100 -0.600 0.000 0.967 13 R CB -0.296 29.419 30.300 -0.974 0.000 0.862 13 R HN 0.054 nan 8.270 nan 0.000 0.436 14 F N 1.517 121.489 119.950 0.038 0.000 2.679 14 F HA 0.283 4.809 4.527 -0.001 0.000 0.354 14 F C -0.220 175.566 175.800 -0.024 0.000 1.423 14 F CA -1.022 57.029 58.000 0.086 0.000 1.141 14 F CB 0.493 39.684 39.000 0.319 0.000 1.168 14 F HN -0.092 nan 8.300 nan 0.000 0.530 15 R N -0.557 119.977 120.500 0.056 0.000 3.118 15 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 15 R C 0.767 176.991 176.300 -0.126 0.000 0.884 15 R CA 0.626 56.692 56.100 -0.056 0.000 0.601 15 R CB -2.824 27.406 30.300 -0.116 0.000 1.009 15 R HN 0.976 nan 8.270 nan 0.000 0.478 16 G N -2.908 105.909 108.800 0.028 0.000 2.175 16 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.244 16 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.244 16 G C -0.095 174.966 174.900 0.268 0.000 0.982 16 G CA -0.025 45.130 45.100 0.091 0.000 0.641 16 G HN 0.370 nan 8.290 nan 0.000 0.527 17 F N 0.540 120.585 119.950 0.158 0.000 2.427 17 F HA 0.549 5.074 4.527 -0.002 0.000 0.352 17 F C 0.482 176.398 175.800 0.193 0.000 1.100 17 F CA -1.979 56.085 58.000 0.107 0.000 1.191 17 F CB 0.579 39.577 39.000 -0.003 0.000 1.128 17 F HN 0.134 nan 8.300 nan 0.000 0.533 18 Y N 6.369 126.752 120.300 0.138 0.000 2.504 18 Y HA 0.406 4.955 4.550 -0.002 0.000 0.339 18 Y C -2.460 173.416 175.900 -0.040 0.000 0.974 18 Y CA -3.302 54.833 58.100 0.059 0.000 1.232 18 Y CB 0.571 39.011 38.460 -0.033 0.000 1.108 18 Y HN 0.316 nan 8.280 nan 0.000 0.509 19 P HA 0.167 nan 4.420 nan 0.000 0.281 19 P C -1.247 175.870 177.300 -0.305 0.000 1.252 19 P CA 0.036 62.993 63.100 -0.238 0.000 0.778 19 P CB 1.397 33.069 31.700 -0.046 0.000 0.895 20 V N 4.683 124.503 119.914 -0.158 0.000 2.443 20 V HA 0.191 4.310 4.120 -0.001 0.000 0.293 20 V C 0.159 176.277 176.094 0.040 0.000 1.021 20 V CA -0.894 61.399 62.300 -0.012 0.000 0.848 20 V CB 2.082 34.017 31.823 0.187 0.000 0.998 20 V HN 0.243 nan 8.190 nan 0.000 0.424 21 V N 6.072 125.992 119.914 0.011 0.000 2.555 21 V HA 0.391 4.510 4.120 -0.001 0.000 0.286 21 V C 0.063 176.198 176.094 0.068 0.000 1.044 21 V CA 0.027 62.333 62.300 0.009 0.000 1.026 21 V CB 0.845 32.678 31.823 0.017 0.000 0.981 21 V HN 0.574 nan 8.190 nan 0.000 0.480 22 I N 3.590 124.196 120.570 0.060 0.000 2.686 22 I HA 0.595 4.764 4.170 -0.001 0.000 0.295 22 I C -0.854 175.314 176.117 0.085 0.000 1.114 22 I CA -0.367 60.975 61.300 0.070 0.000 1.038 22 I CB 2.174 40.186 38.000 0.019 0.000 1.238 22 I HN 0.710 nan 8.210 nan 0.000 0.420 23 D N 3.394 123.853 120.400 0.099 0.000 2.753 23 D HA 0.675 5.315 4.640 -0.001 0.000 0.224 23 D C -1.343 175.028 176.300 0.119 0.000 1.213 23 D CA -0.223 53.850 54.000 0.123 0.000 0.833 23 D CB 2.617 43.492 40.800 0.125 0.000 1.607 23 D HN 0.374 nan 8.370 nan 0.000 0.463 24 V N -0.417 119.573 119.914 0.128 0.000 2.962 24 V HA 0.824 4.943 4.120 -0.001 0.000 0.313 24 V C -0.994 175.150 176.094 0.083 0.000 1.099 24 V CA -0.728 61.620 62.300 0.081 0.000 0.971 24 V CB 2.074 33.897 31.823 -0.001 0.000 1.028 24 V HN 0.479 nan 8.190 nan 0.000 0.430 25 E N 2.009 122.234 120.200 0.041 0.000 2.212 25 E HA 0.729 5.079 4.350 -0.001 0.000 0.268 25 E C -0.263 176.294 176.600 -0.071 0.000 0.902 25 E CA -0.204 56.210 56.400 0.024 0.000 0.779 25 E CB 2.292 32.019 29.700 0.044 0.000 1.172 25 E HN 1.134 nan 8.360 nan 0.000 0.409 26 T N -2.597 111.891 114.554 -0.110 0.000 2.804 26 T HA 0.696 5.045 4.350 -0.001 0.000 0.290 26 T C -0.055 174.590 174.700 -0.092 0.000 1.099 26 T CA -0.643 61.344 62.100 -0.189 0.000 1.011 26 T CB 1.550 70.089 68.868 -0.548 0.000 1.291 26 T HN 0.253 nan 8.240 nan 0.000 0.523 27 A N -0.296 122.498 122.820 -0.044 0.000 2.610 27 A HA 0.817 5.137 4.320 -0.001 0.000 0.286 27 A C 0.877 178.434 177.584 -0.044 0.000 1.306 27 A CA 0.251 52.262 52.037 -0.044 0.000 0.942 27 A CB -0.970 18.009 19.000 -0.034 0.000 1.112 27 A HN 1.792 nan 8.150 nan 0.000 0.527 28 G N -2.042 106.714 108.800 -0.072 0.000 2.327 28 G HA2 0.321 4.280 3.960 -0.001 0.000 0.291 28 G HA3 0.321 4.280 3.960 -0.001 0.000 0.291 28 G C -0.453 174.449 174.900 0.004 0.000 1.290 28 G CA -0.578 44.451 45.100 -0.118 0.000 0.857 28 G HN 0.042 nan 8.290 nan 0.000 0.520 29 F N 0.539 120.674 119.950 0.308 0.000 2.749 29 F HA 0.380 4.907 4.527 0.000 0.000 0.300 29 F C 1.302 177.321 175.800 0.364 0.000 1.103 29 F CA -0.418 57.835 58.000 0.422 0.000 1.342 29 F CB 0.556 39.706 39.000 0.249 0.000 1.098 29 F HN 0.265 nan 8.300 nan 0.000 0.586 30 N N 0.915 119.840 118.700 0.375 0.000 2.462 30 N HA 0.276 5.015 4.740 -0.001 0.000 0.242 30 N C 0.936 176.318 175.510 -0.213 0.000 1.010 30 N CA 0.269 53.381 53.050 0.102 0.000 0.939 30 N CB 1.561 40.105 38.487 0.096 0.000 1.127 30 N HN 0.106 nan 8.380 nan 0.000 0.509 31 A N 4.365 126.757 122.820 -0.712 0.000 2.019 31 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 31 A C 1.929 179.140 177.584 -0.621 0.000 1.164 31 A CA 1.267 52.420 52.037 -1.473 0.000 0.644 31 A CB -0.014 18.213 19.000 -1.287 0.000 0.805 31 A HN 0.712 nan 8.150 nan 0.000 0.449 32 K N -0.930 119.283 120.400 -0.312 0.000 2.076 32 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 32 K C 1.938 178.525 176.600 -0.020 0.000 1.051 32 K CA 1.692 57.878 56.287 -0.167 0.000 0.949 32 K CB -0.101 32.335 32.500 -0.108 0.000 0.726 32 K HN 0.669 nan 8.250 nan 0.000 0.443 33 T N -1.669 112.922 114.554 0.061 0.000 2.990 33 T HA 0.095 4.444 4.350 -0.001 0.000 0.250 33 T C 0.297 175.149 174.700 0.252 0.000 1.041 33 T CA -0.293 61.919 62.100 0.186 0.000 1.010 33 T CB 0.198 69.127 68.868 0.102 0.000 1.003 33 T HN -0.156 nan 8.240 nan 0.000 0.499 34 D N 2.045 122.584 120.400 0.232 0.000 2.193 34 D HA 0.643 5.282 4.640 -0.001 0.000 0.249 34 D C -0.076 176.434 176.300 0.350 0.000 1.034 34 D CA -0.416 53.723 54.000 0.231 0.000 0.902 34 D CB 1.650 42.609 40.800 0.265 0.000 1.182 34 D HN 0.433 nan 8.370 nan 0.000 0.436 35 A N 1.381 124.271 122.820 0.117 0.000 2.445 35 A HA 0.275 4.594 4.320 -0.001 0.000 0.242 35 A C -0.200 177.521 177.584 0.228 0.000 1.075 35 A CA -0.286 51.807 52.037 0.093 0.000 0.777 35 A CB 0.185 19.115 19.000 -0.116 0.000 1.013 35 A HN 0.478 nan 8.150 nan 0.000 0.493 36 L N 2.631 124.018 121.223 0.273 0.000 2.276 36 L HA 0.460 4.799 4.340 -0.001 0.000 0.286 36 L C 0.259 177.181 176.870 0.086 0.000 1.061 36 L CA 0.260 55.201 54.840 0.168 0.000 0.807 36 L CB 0.577 42.763 42.059 0.211 0.000 1.177 36 L HN 0.711 nan 8.230 nan 0.000 0.429 37 L N 3.163 124.404 121.223 0.030 0.000 2.609 37 L HA 0.426 4.766 4.340 -0.001 0.000 0.230 37 L C 0.220 177.117 176.870 0.044 0.000 1.064 37 L CA 0.054 54.904 54.840 0.017 0.000 0.873 37 L CB 0.258 42.300 42.059 -0.029 0.000 1.139 37 L HN 0.624 nan 8.230 nan 0.000 0.490 38 E N 0.191 120.431 120.200 0.067 0.000 2.366 38 E HA 0.543 4.892 4.350 -0.001 0.000 0.278 38 E C -1.444 175.242 176.600 0.142 0.000 0.923 38 E CA -0.460 56.025 56.400 0.142 0.000 0.761 38 E CB 3.597 33.376 29.700 0.131 0.000 1.231 38 E HN -0.061 nan 8.360 nan 0.000 0.443 39 I N 1.245 121.938 120.570 0.206 0.000 2.692 39 I HA 0.686 4.856 4.170 -0.001 0.000 0.293 39 I C -1.777 174.483 176.117 0.238 0.000 1.200 39 I CA -0.452 60.960 61.300 0.186 0.000 1.036 39 I CB 1.471 39.557 38.000 0.143 0.000 1.258 39 I HN 0.698 nan 8.210 nan 0.000 0.421 40 A N 5.483 128.411 122.820 0.181 0.000 2.413 40 A HA 0.994 5.313 4.320 -0.001 0.000 0.307 40 A C -1.334 176.341 177.584 0.153 0.000 1.087 40 A CA -0.364 51.776 52.037 0.171 0.000 0.750 40 A CB 1.799 20.882 19.000 0.138 0.000 1.296 40 A HN 0.999 nan 8.150 nan 0.000 0.423 41 A N 1.210 124.123 122.820 0.156 0.000 2.427 41 A HA 0.742 5.061 4.320 -0.001 0.000 0.298 41 A C -1.162 176.503 177.584 0.135 0.000 1.036 41 A CA -0.257 51.875 52.037 0.159 0.000 0.701 41 A CB 0.819 19.948 19.000 0.214 0.000 1.250 41 A HN 0.756 nan 8.150 nan 0.000 0.412 42 I N 2.800 123.439 120.570 0.116 0.000 2.468 42 I HA 0.307 4.476 4.170 -0.001 0.000 0.285 42 I C 0.584 176.748 176.117 0.078 0.000 1.039 42 I CA -0.486 60.870 61.300 0.094 0.000 1.074 42 I CB 2.350 40.394 38.000 0.074 0.000 1.228 42 I HN 0.800 nan 8.210 nan 0.000 0.436 43 T N 4.730 119.335 114.554 0.085 0.000 2.868 43 T HA 0.669 5.018 4.350 -0.001 0.000 0.292 43 T C -0.141 174.562 174.700 0.005 0.000 1.028 43 T CA -0.523 61.590 62.100 0.023 0.000 1.059 43 T CB 1.295 70.250 68.868 0.145 0.000 0.991 43 T HN 0.336 nan 8.240 nan 0.000 0.531 44 L N 0.815 121.986 121.223 -0.086 0.000 2.286 44 L HA 0.762 5.101 4.340 -0.001 0.000 0.265 44 L C -0.067 176.827 176.870 0.040 0.000 1.012 44 L CA -1.364 53.487 54.840 0.017 0.000 0.818 44 L CB 1.995 44.102 42.059 0.081 0.000 1.337 44 L HN 0.912 nan 8.230 nan 0.000 0.438 45 K N 0.563 121.020 120.400 0.096 0.000 2.536 45 K HA 0.649 4.969 4.320 -0.001 0.000 0.269 45 K C -1.667 175.003 176.600 0.117 0.000 0.965 45 K CA -0.838 55.519 56.287 0.116 0.000 0.860 45 K CB 2.524 35.096 32.500 0.120 0.000 1.423 45 K HN 0.448 nan 8.250 nan 0.000 0.438 46 M N 2.723 122.388 119.600 0.109 0.000 2.404 46 M HA 0.191 4.670 4.480 -0.001 0.000 0.338 46 M C -0.763 175.594 176.300 0.095 0.000 1.150 46 M CA -0.674 54.683 55.300 0.096 0.000 1.016 46 M CB 1.694 34.327 32.600 0.054 0.000 1.672 46 M HN 0.869 nan 8.290 nan 0.000 0.448 47 D N 1.477 121.949 120.400 0.120 0.000 2.414 47 D HA 0.056 4.695 4.640 -0.001 0.000 0.259 47 D C 0.393 176.740 176.300 0.077 0.000 1.269 47 D CA -0.186 53.884 54.000 0.116 0.000 1.028 47 D CB 0.450 41.350 40.800 0.168 0.000 1.093 47 D HN 0.504 nan 8.370 nan 0.000 0.545 48 E N -1.304 118.940 120.200 0.073 0.000 2.338 48 E HA -0.120 4.229 4.350 -0.001 0.000 0.197 48 E C 1.426 178.034 176.600 0.013 0.000 1.007 48 E CA 0.985 57.410 56.400 0.041 0.000 0.849 48 E CB -0.202 29.524 29.700 0.044 0.000 0.774 48 E HN 0.330 nan 8.360 nan 0.000 0.506 49 Q N -0.748 119.072 119.800 0.033 0.000 2.425 49 Q HA 0.242 4.581 4.340 -0.001 0.000 0.204 49 Q C 0.985 176.763 176.000 -0.371 0.000 0.933 49 Q CA 0.721 56.485 55.803 -0.066 0.000 0.939 49 Q CB 0.709 29.549 28.738 0.170 0.000 1.044 49 Q HN 0.328 nan 8.270 nan 0.000 0.513 50 G N -0.808 107.842 108.800 -0.251 0.000 2.132 50 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.234 50 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.234 50 G C -0.626 174.052 174.900 -0.370 0.000 0.989 50 G CA -0.311 44.612 45.100 -0.294 0.000 0.676 50 G HN 0.250 nan 8.290 nan 0.000 0.522 51 W N -0.674 120.642 121.300 0.025 0.000 2.316 51 W HA 0.701 5.360 4.660 -0.002 0.000 0.321 51 W C 0.415 176.944 176.519 0.017 0.000 1.203 51 W CA -1.200 56.154 57.345 0.015 0.000 1.214 51 W CB 0.910 30.379 29.460 0.015 0.000 1.169 51 W HN 0.179 nan 8.180 nan 0.000 0.561 52 L N 5.866 127.244 121.223 0.258 0.000 2.307 52 L HA 0.650 4.989 4.340 -0.001 0.000 0.282 52 L C -0.067 176.894 176.870 0.151 0.000 1.051 52 L CA -0.764 54.171 54.840 0.159 0.000 0.804 52 L CB 0.621 42.741 42.059 0.101 0.000 1.197 52 L HN 0.554 nan 8.230 nan 0.000 0.431 53 M N 3.336 123.018 119.600 0.136 0.000 2.682 53 M HA 0.624 5.104 4.480 -0.001 0.000 0.272 53 M C -2.843 173.522 176.300 0.108 0.000 1.232 53 M CA -1.807 53.561 55.300 0.114 0.000 0.849 53 M CB 1.713 34.373 32.600 0.100 0.000 1.695 53 M HN 0.173 nan 8.290 nan 0.000 0.481 54 P HA 0.180 nan 4.420 nan 0.000 0.268 54 P C -1.079 176.269 177.300 0.079 0.000 1.205 54 P CA 0.359 63.509 63.100 0.083 0.000 0.771 54 P CB 0.697 32.438 31.700 0.068 0.000 0.858 55 D N 0.881 121.330 120.400 0.081 0.000 2.949 55 D HA 0.085 4.724 4.640 -0.001 0.000 0.247 55 D C -0.215 176.135 176.300 0.084 0.000 1.552 55 D CA 0.911 54.964 54.000 0.088 0.000 1.231 55 D CB 0.033 40.898 40.800 0.109 0.000 0.990 55 D HN 0.181 nan 8.370 nan 0.000 0.270 56 T N 0.144 114.756 114.554 0.097 0.000 2.867 56 T HA 0.595 4.944 4.350 -0.001 0.000 0.282 56 T C -0.574 174.179 174.700 0.089 0.000 1.000 56 T CA -0.332 61.822 62.100 0.091 0.000 1.042 56 T CB 1.596 70.525 68.868 0.103 0.000 0.973 56 T HN -0.008 nan 8.240 nan 0.000 0.465 57 T N 3.861 118.462 114.554 0.077 0.000 2.792 57 T HA 0.635 4.984 4.350 -0.001 0.000 0.280 57 T C -0.533 174.207 174.700 0.067 0.000 0.990 57 T CA -0.559 61.592 62.100 0.085 0.000 0.960 57 T CB 0.472 69.392 68.868 0.086 0.000 0.939 57 T HN 0.314 nan 8.240 nan 0.000 0.439 58 L N 3.856 125.113 121.223 0.056 0.000 2.354 58 L HA 0.753 5.092 4.340 -0.001 0.000 0.264 58 L C -0.669 176.121 176.870 -0.134 0.000 1.008 58 L CA -1.184 53.587 54.840 -0.114 0.000 0.819 58 L CB 2.034 44.106 42.059 0.022 0.000 1.339 58 L HN 0.876 nan 8.230 nan 0.000 0.420 59 H N -0.254 118.467 119.070 -0.581 0.000 3.085 59 H HA 0.717 5.272 4.556 -0.002 0.000 0.356 59 H C -1.823 173.002 175.328 -0.838 0.000 1.178 59 H CA -0.862 54.920 56.048 -0.444 0.000 1.214 59 H CB 1.221 30.853 29.762 -0.218 0.000 1.881 59 H HN 0.273 nan 8.280 nan 0.000 0.538 60 F N 0.186 120.204 119.950 0.114 0.000 2.608 60 F HA 0.340 4.866 4.527 -0.002 0.000 0.309 60 F C -0.181 175.737 175.800 0.198 0.000 1.103 60 F CA -0.800 57.241 58.000 0.068 0.000 0.954 60 F CB 2.104 41.120 39.000 0.027 0.000 1.267 60 F HN 0.603 nan 8.300 nan 0.000 0.444 61 H N 1.369 120.580 119.070 0.236 0.000 2.548 61 H HA 0.612 5.168 4.556 -0.001 0.000 0.331 61 H C -0.866 174.550 175.328 0.146 0.000 1.093 61 H CA -0.842 55.299 56.048 0.154 0.000 1.367 61 H CB 1.683 31.509 29.762 0.106 0.000 1.455 61 H HN 0.265 nan 8.280 nan 0.000 0.519 62 V N 3.753 123.795 119.914 0.214 0.000 2.495 62 V HA 0.079 4.198 4.120 -0.001 0.000 0.298 62 V C -0.057 176.091 176.094 0.091 0.000 1.031 62 V CA -0.900 61.480 62.300 0.132 0.000 0.871 62 V CB 1.676 33.562 31.823 0.106 0.000 0.988 62 V HN 0.809 nan 8.190 nan 0.000 0.432 63 E N 5.309 125.556 120.200 0.077 0.000 2.344 63 E HA 0.237 4.586 4.350 -0.001 0.000 0.270 63 E C -2.447 174.181 176.600 0.046 0.000 1.021 63 E CA -1.524 54.907 56.400 0.051 0.000 0.887 63 E CB 0.433 30.161 29.700 0.047 0.000 0.997 63 E HN 0.470 nan 8.360 nan 0.000 0.429 64 P HA -0.089 nan 4.420 nan 0.000 0.264 64 P C -0.617 176.648 177.300 -0.059 0.000 1.193 64 P CA 0.065 63.121 63.100 -0.073 0.000 0.763 64 P CB 0.104 31.715 31.700 -0.148 0.000 0.810 65 F N 1.894 121.853 119.950 0.015 0.000 2.496 65 F HA 0.218 4.744 4.527 -0.002 0.000 0.344 65 F C 0.076 175.879 175.800 0.005 0.000 1.155 65 F CA -1.222 56.782 58.000 0.008 0.000 1.302 65 F CB -0.409 38.595 39.000 0.006 0.000 1.159 65 F HN 0.002 nan 8.300 nan 0.000 0.595 66 V N 3.816 123.840 119.914 0.184 0.000 2.509 66 V HA 0.300 4.420 4.120 -0.001 0.000 0.297 66 V C 1.105 177.275 176.094 0.127 0.000 1.014 66 V CA 1.289 63.642 62.300 0.088 0.000 1.127 66 V CB -0.191 31.686 31.823 0.090 0.000 0.925 66 V HN 1.373 nan 8.190 nan 0.000 0.480 67 G N 3.715 112.501 108.800 -0.024 0.000 2.176 67 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.232 67 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.232 67 G C 0.418 175.238 174.900 -0.133 0.000 0.986 67 G CA 0.083 45.183 45.100 0.001 0.000 0.643 67 G HN 1.496 nan 8.290 nan 0.000 0.522 68 A N -0.032 122.440 122.820 -0.580 0.000 2.483 68 A HA 0.569 4.888 4.320 -0.001 0.000 0.238 68 A C 0.462 177.849 177.584 -0.328 0.000 1.070 68 A CA 0.618 52.134 52.037 -0.867 0.000 0.770 68 A CB 0.083 18.191 19.000 -1.486 0.000 1.008 68 A HN 0.610 nan 8.150 nan 0.000 0.497 69 N N 0.407 119.003 118.700 -0.174 0.000 2.524 69 N HA 0.470 5.210 4.740 -0.001 0.000 0.283 69 N C -1.209 174.251 175.510 -0.082 0.000 1.142 69 N CA -0.566 52.435 53.050 -0.082 0.000 0.984 69 N CB 0.835 39.316 38.487 -0.010 0.000 1.155 69 N HN 0.360 nan 8.380 nan 0.000 0.467 70 L N 2.710 123.895 121.223 -0.063 0.000 2.353 70 L HA 0.260 4.599 4.340 -0.001 0.000 0.270 70 L C -0.473 176.376 176.870 -0.035 0.000 1.003 70 L CA -0.587 54.221 54.840 -0.054 0.000 0.862 70 L CB 0.883 42.903 42.059 -0.064 0.000 1.221 70 L HN 0.470 nan 8.230 nan 0.000 0.430 71 Q N 4.122 123.905 119.800 -0.029 0.000 2.286 71 Q HA 0.157 4.496 4.340 -0.001 0.000 0.267 71 Q C -1.391 174.590 176.000 -0.032 0.000 1.028 71 Q CA -1.630 54.158 55.803 -0.025 0.000 0.901 71 Q CB 0.949 29.668 28.738 -0.032 0.000 1.183 71 Q HN 0.290 nan 8.270 nan 0.000 0.392 72 P HA -0.225 nan 4.420 nan 0.000 0.216 72 P C 1.115 178.406 177.300 -0.014 0.000 1.154 72 P CA 1.142 64.232 63.100 -0.017 0.000 0.865 72 P CB 0.382 32.078 31.700 -0.007 0.000 0.789 73 E N -0.186 120.009 120.200 -0.009 0.000 2.110 73 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 73 E C 1.858 178.453 176.600 -0.008 0.000 0.988 73 E CA 1.464 57.866 56.400 0.003 0.000 0.804 73 E CB -0.473 29.236 29.700 0.014 0.000 0.745 73 E HN 0.078 nan 8.360 nan 0.000 0.458 74 A N 1.261 124.041 122.820 -0.067 0.000 1.877 74 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 74 A C 2.438 180.013 177.584 -0.015 0.000 1.186 74 A CA 1.170 53.152 52.037 -0.092 0.000 0.620 74 A CB -0.677 18.225 19.000 -0.163 0.000 0.822 74 A HN 0.298 nan 8.150 nan 0.000 0.443 75 L N -0.883 120.319 121.223 -0.035 0.000 2.141 75 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 75 L C 3.015 179.854 176.870 -0.051 0.000 1.094 75 L CA 0.951 55.764 54.840 -0.046 0.000 0.763 75 L CB -0.569 41.462 42.059 -0.047 0.000 0.908 75 L HN 0.448 nan 8.230 nan 0.000 0.437 76 A N -0.228 122.578 122.820 -0.023 0.000 1.969 76 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 76 A C 2.132 179.685 177.584 -0.050 0.000 1.169 76 A CA 1.145 53.166 52.037 -0.027 0.000 0.635 76 A CB -0.591 18.412 19.000 0.004 0.000 0.810 76 A HN 0.400 nan 8.150 nan 0.000 0.445 77 F N 2.480 122.329 119.950 -0.167 0.000 2.128 77 F HA -0.144 4.383 4.527 -0.000 0.000 0.295 77 F C 1.852 177.349 175.800 -0.506 0.000 1.100 77 F CA 1.922 59.782 58.000 -0.233 0.000 1.260 77 F CB -0.159 38.740 39.000 -0.168 0.000 1.009 77 F HN 0.422 nan 8.300 nan 0.000 0.476 78 N N -0.201 118.268 118.700 -0.384 0.000 2.336 78 N HA 0.143 4.882 4.740 -0.001 0.000 0.189 78 N C 1.396 176.674 175.510 -0.388 0.000 1.113 78 N CA 0.826 53.530 53.050 -0.578 0.000 0.858 78 N CB -0.271 38.149 38.487 -0.111 0.000 0.970 78 N HN 0.401 nan 8.380 nan 0.000 0.471 79 G N 0.195 108.827 108.800 -0.280 0.000 2.168 79 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.257 79 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.257 79 G C -0.175 174.656 174.900 -0.115 0.000 0.997 79 G CA 0.446 45.445 45.100 -0.169 0.000 0.708 79 G HN 0.441 nan 8.290 nan 0.000 0.520 80 I N 0.517 121.020 120.570 -0.112 0.000 2.472 80 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 80 I C -0.207 175.861 176.117 -0.082 0.000 1.016 80 I CA -0.454 60.784 61.300 -0.104 0.000 1.348 80 I CB 1.366 39.299 38.000 -0.111 0.000 1.417 80 I HN 0.025 nan 8.210 nan 0.000 0.521 81 D N 8.123 128.477 120.400 -0.077 0.000 2.446 81 D HA 0.303 4.942 4.640 -0.001 0.000 0.251 81 D C -1.957 174.313 176.300 -0.051 0.000 1.137 81 D CA -2.199 51.768 54.000 -0.056 0.000 0.890 81 D CB 1.675 42.449 40.800 -0.043 0.000 1.071 81 D HN 0.115 nan 8.370 nan 0.000 0.528 82 P HA 0.004 nan 4.420 nan 0.000 0.225 82 P C 0.338 177.623 177.300 -0.025 0.000 1.148 82 P CA 0.802 63.878 63.100 -0.040 0.000 0.779 82 P CB 0.244 31.917 31.700 -0.046 0.000 0.780 83 N N -1.172 117.514 118.700 -0.025 0.000 2.398 83 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 83 N C 0.322 175.827 175.510 -0.008 0.000 1.122 83 N CA -0.038 53.002 53.050 -0.016 0.000 0.866 83 N CB -0.209 38.267 38.487 -0.019 0.000 0.970 83 N HN 0.042 nan 8.380 nan 0.000 0.462 84 D N 1.137 121.533 120.400 -0.007 0.000 2.346 84 D HA 0.051 4.690 4.640 -0.001 0.000 0.260 84 D C -1.723 174.587 176.300 0.017 0.000 1.252 84 D CA -1.995 52.007 54.000 0.002 0.000 0.895 84 D CB 1.222 42.022 40.800 0.000 0.000 1.097 84 D HN 0.084 nan 8.370 nan 0.000 0.489 85 P HA 0.007 nan 4.420 nan 0.000 0.230 85 P C 0.269 177.589 177.300 0.033 0.000 1.158 85 P CA 0.476 63.590 63.100 0.023 0.000 0.769 85 P CB 0.433 32.142 31.700 0.015 0.000 0.807 86 D N -0.816 119.605 120.400 0.035 0.000 2.339 86 D HA 0.014 4.653 4.640 -0.001 0.000 0.217 86 D C 1.697 178.041 176.300 0.073 0.000 1.050 86 D CA 0.221 54.247 54.000 0.043 0.000 0.856 86 D CB -0.164 40.654 40.800 0.031 0.000 0.922 86 D HN 0.336 nan 8.370 nan 0.000 0.518 87 R N 0.108 120.667 120.500 0.098 0.000 2.313 87 R HA 0.138 4.477 4.340 -0.001 0.000 0.199 87 R C 1.146 177.605 176.300 0.265 0.000 0.958 87 R CA 0.630 56.850 56.100 0.201 0.000 1.047 87 R CB -0.371 30.020 30.300 0.150 0.000 0.955 87 R HN -0.084 nan 8.270 nan 0.000 0.481 88 G N 1.009 109.889 108.800 0.134 0.000 2.350 88 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.298 88 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.298 88 G C 0.127 175.102 174.900 0.126 0.000 1.037 88 G CA 0.251 45.406 45.100 0.091 0.000 1.074 88 G HN 0.712 nan 8.290 nan 0.000 0.511 89 A N -0.858 122.050 122.820 0.148 0.000 2.316 89 A HA 0.909 5.228 4.320 -0.001 0.000 0.284 89 A C 0.758 178.413 177.584 0.118 0.000 1.115 89 A CA 0.178 52.314 52.037 0.166 0.000 0.812 89 A CB 1.328 20.410 19.000 0.136 0.000 1.064 89 A HN 1.982 nan 8.150 nan 0.000 0.489 90 V N 0.020 120.008 119.914 0.123 0.000 3.113 90 V HA 0.852 4.971 4.120 -0.001 0.000 0.316 90 V C 0.338 176.456 176.094 0.041 0.000 1.125 90 V CA -0.221 62.121 62.300 0.071 0.000 1.026 90 V CB 1.193 33.051 31.823 0.058 0.000 1.080 90 V HN 1.344 nan 8.190 nan 0.000 0.444 91 S N -0.031 115.683 115.700 0.023 0.000 2.593 91 S HA 0.245 4.715 4.470 -0.001 0.000 0.269 91 S C 0.758 175.354 174.600 -0.007 0.000 1.334 91 S CA 0.368 58.587 58.200 0.032 0.000 1.015 91 S CB 0.610 63.842 63.200 0.054 0.000 0.912 91 S HN 0.850 nan 8.310 nan 0.000 0.541 92 E N 0.222 120.434 120.200 0.020 0.000 2.118 92 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 92 E C 1.547 178.093 176.600 -0.090 0.000 0.992 92 E CA 1.668 58.048 56.400 -0.033 0.000 0.804 92 E CB -0.345 29.363 29.700 0.014 0.000 0.741 92 E HN 0.853 nan 8.360 nan 0.000 0.458 93 Y N 1.673 121.899 120.300 -0.124 0.000 2.128 93 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 93 Y C 2.289 178.092 175.900 -0.163 0.000 1.154 93 Y CA 2.099 60.121 58.100 -0.130 0.000 1.149 93 Y CB -0.024 38.379 38.460 -0.095 0.000 0.976 93 Y HN -0.021 nan 8.280 nan 0.000 0.505 94 E N -0.172 120.001 120.200 -0.045 0.000 2.072 94 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 94 E C 2.243 178.571 176.600 -0.454 0.000 0.985 94 E CA 1.007 57.309 56.400 -0.162 0.000 0.801 94 E CB -0.292 29.374 29.700 -0.057 0.000 0.750 94 E HN 0.580 nan 8.360 nan 0.000 0.452 95 A N 0.805 123.254 122.820 -0.619 0.000 1.855 95 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 95 A C 2.168 179.286 177.584 -0.777 0.000 1.191 95 A CA 1.001 52.332 52.037 -1.176 0.000 0.613 95 A CB -0.668 17.817 19.000 -0.859 0.000 0.829 95 A HN 0.286 nan 8.150 nan 0.000 0.442 96 L N -1.350 119.520 121.223 -0.588 0.000 2.093 96 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 96 L C 2.707 179.099 176.870 -0.796 0.000 1.085 96 L CA 1.394 55.796 54.840 -0.730 0.000 0.755 96 L CB -0.609 40.964 42.059 -0.810 0.000 0.904 96 L HN 0.612 nan 8.230 nan 0.000 0.435 97 H N 0.166 118.792 119.070 -0.739 0.000 2.352 97 H HA -0.236 4.319 4.556 -0.001 0.000 0.299 97 H C 2.079 177.234 175.328 -0.288 0.000 1.097 97 H CA 2.152 57.854 56.048 -0.578 0.000 1.311 97 H CB 0.403 29.683 29.762 -0.803 0.000 1.377 97 H HN 0.281 nan 8.280 nan 0.000 0.504 98 E N 0.699 120.807 120.200 -0.154 0.000 2.107 98 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 98 E C 2.622 179.244 176.600 0.037 0.000 0.982 98 E CA 0.888 57.283 56.400 -0.008 0.000 0.809 98 E CB -0.358 29.388 29.700 0.077 0.000 0.756 98 E HN 0.559 nan 8.360 nan 0.000 0.459 99 I N -0.157 120.419 120.570 0.011 0.000 2.179 99 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 99 I C 2.107 178.404 176.117 0.301 0.000 1.088 99 I CA 1.192 62.593 61.300 0.169 0.000 1.357 99 I CB -0.388 37.705 38.000 0.154 0.000 1.051 99 I HN 0.139 nan 8.210 nan 0.000 0.409 100 F N 0.988 120.928 119.950 -0.016 0.000 2.134 100 F HA -0.264 4.262 4.527 -0.002 0.000 0.299 100 F C 2.741 178.476 175.800 -0.108 0.000 1.097 100 F CA 0.890 58.864 58.000 -0.043 0.000 1.264 100 F CB -0.280 38.655 39.000 -0.108 0.000 1.001 100 F HN 0.050 nan 8.300 nan 0.000 0.479 101 K N 0.897 121.308 120.400 0.019 0.000 2.032 101 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 101 K C 1.860 178.465 176.600 0.009 0.000 1.048 101 K CA 1.561 57.819 56.287 -0.048 0.000 0.927 101 K CB -0.281 32.165 32.500 -0.091 0.000 0.712 101 K HN 0.060 nan 8.250 nan 0.000 0.441 102 V N 0.747 120.697 119.914 0.061 0.000 2.427 102 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 102 V C 2.293 178.428 176.094 0.068 0.000 1.051 102 V CA 1.376 63.722 62.300 0.078 0.000 1.048 102 V CB 0.019 31.915 31.823 0.122 0.000 0.666 102 V HN 0.187 nan 8.190 nan 0.000 0.456 103 V N -0.248 119.719 119.914 0.088 0.000 2.453 103 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 103 V C 2.568 178.548 176.094 -0.190 0.000 1.048 103 V CA 1.798 64.115 62.300 0.029 0.000 1.049 103 V CB -0.719 31.132 31.823 0.048 0.000 0.672 103 V HN 0.461 nan 8.190 nan 0.000 0.457 104 R N 0.106 120.517 120.500 -0.148 0.000 2.081 104 R HA -0.192 4.147 4.340 -0.001 0.000 0.235 104 R C 2.422 178.607 176.300 -0.191 0.000 1.131 104 R CA 1.671 57.658 56.100 -0.188 0.000 0.960 104 R CB -0.321 29.902 30.300 -0.128 0.000 0.856 104 R HN 0.441 nan 8.270 nan 0.000 0.436 105 K N 0.124 120.446 120.400 -0.130 0.000 2.057 105 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 105 K C 2.055 178.562 176.600 -0.155 0.000 1.049 105 K CA 1.556 57.781 56.287 -0.102 0.000 0.931 105 K CB -0.205 32.271 32.500 -0.040 0.000 0.714 105 K HN 0.244 nan 8.250 nan 0.000 0.440 106 G N 1.096 109.758 108.800 -0.229 0.000 2.408 106 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 106 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 106 G C 1.483 175.957 174.900 -0.709 0.000 1.150 106 G CA 0.650 45.553 45.100 -0.329 0.000 0.776 106 G HN 0.238 nan 8.290 nan 0.000 0.542 107 I N 0.330 120.342 120.570 -0.929 0.000 2.226 107 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 107 I C 2.710 178.649 176.117 -0.297 0.000 1.100 107 I CA 1.560 62.452 61.300 -0.681 0.000 1.374 107 I CB -0.128 37.581 38.000 -0.485 0.000 1.057 107 I HN 0.174 nan 8.210 nan 0.000 0.413 108 K N 1.172 121.437 120.400 -0.224 0.000 2.031 108 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 108 K C 2.185 178.737 176.600 -0.080 0.000 1.049 108 K CA 1.315 57.531 56.287 -0.120 0.000 0.939 108 K CB -0.109 32.333 32.500 -0.095 0.000 0.717 108 K HN 0.248 nan 8.250 nan 0.000 0.438 109 A N 0.599 123.370 122.820 -0.081 0.000 2.019 109 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 109 A C 1.979 179.561 177.584 -0.004 0.000 1.164 109 A CA 2.052 54.071 52.037 -0.030 0.000 0.644 109 A CB -0.488 18.505 19.000 -0.012 0.000 0.805 109 A HN 0.522 nan 8.150 nan 0.000 0.449 110 S N -2.596 113.097 115.700 -0.011 0.000 2.524 110 S HA 0.402 4.871 4.470 -0.001 0.000 0.215 110 S C 1.330 175.956 174.600 0.044 0.000 0.986 110 S CA 1.069 59.301 58.200 0.053 0.000 0.911 110 S CB -0.080 63.210 63.200 0.150 0.000 0.805 110 S HN 1.911 nan 8.310 nan 0.000 0.501 111 G N 0.631 109.434 108.800 0.004 0.000 2.147 111 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 111 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 111 G C 0.284 175.201 174.900 0.028 0.000 1.005 111 G CA -0.008 45.098 45.100 0.010 0.000 0.713 111 G HN 0.646 nan 8.290 nan 0.000 0.515 112 C N 0.243 119.563 119.300 0.034 0.000 2.470 112 C HA 0.519 4.978 4.460 -0.001 0.000 0.350 112 C C 1.862 176.872 174.990 0.034 0.000 1.341 112 C CA 0.108 59.173 59.018 0.079 0.000 2.440 112 C CB 0.858 28.698 27.740 0.166 0.000 2.295 112 C HN 0.707 nan 8.230 nan 0.000 0.645 113 N N -0.162 118.584 118.700 0.077 0.000 2.210 113 N HA 0.150 4.889 4.740 -0.001 0.000 0.203 113 N C 0.116 175.651 175.510 0.040 0.000 1.175 113 N CA -0.105 52.972 53.050 0.045 0.000 0.894 113 N CB 0.977 39.498 38.487 0.057 0.000 1.041 113 N HN 0.618 nan 8.380 nan 0.000 0.506 114 R N 0.186 120.741 120.500 0.092 0.000 2.634 114 R HA 0.514 4.853 4.340 -0.001 0.000 0.263 114 R C -1.849 174.395 176.300 -0.093 0.000 1.060 114 R CA -0.487 55.607 56.100 -0.009 0.000 0.898 114 R CB 2.259 32.606 30.300 0.079 0.000 1.253 114 R HN 0.140 nan 8.270 nan 0.000 0.461 115 A N 3.456 126.079 122.820 -0.328 0.000 2.316 115 A HA 0.610 4.929 4.320 -0.001 0.000 0.284 115 A C -0.624 176.612 177.584 -0.580 0.000 1.115 115 A CA -0.488 51.267 52.037 -0.469 0.000 0.812 115 A CB 0.590 19.011 19.000 -0.965 0.000 1.064 115 A HN 0.666 nan 8.150 nan 0.000 0.489 116 I N 2.413 122.676 120.570 -0.512 0.000 2.545 116 I HA 0.438 4.607 4.170 -0.001 0.000 0.292 116 I C -0.235 175.758 176.117 -0.207 0.000 1.040 116 I CA -0.995 59.986 61.300 -0.533 0.000 1.068 116 I CB 1.543 38.922 38.000 -1.036 0.000 1.251 116 I HN 0.858 nan 8.210 nan 0.000 0.424 117 M N 7.995 127.622 119.600 0.044 0.000 2.200 117 M HA 0.347 4.826 4.480 -0.001 0.000 0.355 117 M C -1.562 174.673 176.300 -0.109 0.000 1.283 117 M CA -0.207 55.155 55.300 0.103 0.000 1.124 117 M CB 0.872 33.532 32.600 0.100 0.000 1.625 117 M HN 0.416 nan 8.290 nan 0.000 0.463 118 V N 5.522 125.361 119.914 -0.124 0.000 2.394 118 V HA 0.877 4.996 4.120 -0.001 0.000 0.282 118 V C -0.033 176.015 176.094 -0.076 0.000 1.031 118 V CA -0.370 61.807 62.300 -0.205 0.000 0.881 118 V CB 0.608 32.137 31.823 -0.490 0.000 0.982 118 V HN 0.999 nan 8.190 nan 0.000 0.451 119 A N 3.327 126.137 122.820 -0.017 0.000 2.610 119 A HA 0.699 5.018 4.320 -0.001 0.000 0.291 119 A C -1.502 176.148 177.584 0.111 0.000 1.086 119 A CA -0.697 51.383 52.037 0.072 0.000 0.677 119 A CB 1.294 20.355 19.000 0.101 0.000 1.278 119 A HN 0.888 nan 8.150 nan 0.000 0.414 120 H N 1.962 121.073 119.070 0.067 0.000 2.640 120 H HA 0.448 5.003 4.556 -0.001 0.000 0.297 120 H C -0.089 175.282 175.328 0.072 0.000 1.073 120 H CA 0.475 56.560 56.048 0.062 0.000 1.305 120 H CB 0.125 29.921 29.762 0.058 0.000 1.404 120 H HN 0.610 nan 8.280 nan 0.000 0.459 121 N N 3.286 121.885 118.700 -0.168 0.000 2.708 121 N HA -0.201 4.538 4.740 -0.001 0.000 0.255 121 N C 0.845 176.413 175.510 0.096 0.000 1.046 121 N CA 0.704 53.733 53.050 -0.034 0.000 0.715 121 N CB -1.197 37.292 38.487 0.003 0.000 0.895 121 N HN 0.764 nan 8.380 nan 0.000 0.545 122 A N 0.849 123.709 122.820 0.068 0.000 1.948 122 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 122 A C 2.076 179.759 177.584 0.166 0.000 1.177 122 A CA 1.898 54.001 52.037 0.109 0.000 0.636 122 A CB -0.351 18.677 19.000 0.047 0.000 0.815 122 A HN 0.712 nan 8.150 nan 0.000 0.449 123 N N -1.236 117.549 118.700 0.140 0.000 2.094 123 N HA -0.229 4.510 4.740 -0.001 0.000 0.191 123 N C 1.707 177.370 175.510 0.255 0.000 1.023 123 N CA 1.863 55.008 53.050 0.157 0.000 0.857 123 N CB -0.294 38.260 38.487 0.110 0.000 1.013 123 N HN 0.488 nan 8.380 nan 0.000 0.426 124 F N 1.907 121.955 119.950 0.163 0.000 2.046 124 F HA -0.194 4.332 4.527 -0.002 0.000 0.297 124 F C 1.707 177.695 175.800 0.314 0.000 1.123 124 F CA 2.186 60.334 58.000 0.247 0.000 1.199 124 F CB -0.542 38.587 39.000 0.214 0.000 0.972 124 F HN 0.069 nan 8.300 nan 0.000 0.474 125 D N -1.462 119.164 120.400 0.376 0.000 2.144 125 D HA -0.217 4.422 4.640 -0.001 0.000 0.199 125 D C 2.265 178.635 176.300 0.117 0.000 0.984 125 D CA 1.443 55.573 54.000 0.216 0.000 0.834 125 D CB -0.451 40.483 40.800 0.224 0.000 0.955 125 D HN 0.411 nan 8.370 nan 0.000 0.465 126 H N 0.751 119.845 119.070 0.039 0.000 2.290 126 H HA -0.140 4.416 4.556 -0.001 0.000 0.298 126 H C 2.072 177.376 175.328 -0.039 0.000 1.087 126 H CA 2.049 58.081 56.048 -0.026 0.000 1.291 126 H CB -0.018 29.741 29.762 -0.005 0.000 1.369 126 H HN 0.201 nan 8.280 nan 0.000 0.492 127 S N -0.158 115.591 115.700 0.082 0.000 2.383 127 S HA -0.157 4.312 4.470 -0.001 0.000 0.229 127 S C 2.201 176.667 174.600 -0.224 0.000 1.030 127 S CA 1.268 59.427 58.200 -0.068 0.000 1.002 127 S CB -1.033 62.111 63.200 -0.093 0.000 0.829 127 S HN 0.312 nan 8.310 nan 0.000 0.467 128 F N 1.160 120.967 119.950 -0.239 0.000 2.163 128 F HA 0.192 4.718 4.527 -0.002 0.000 0.297 128 F C 2.698 178.388 175.800 -0.184 0.000 1.094 128 F CA 1.400 59.265 58.000 -0.226 0.000 1.290 128 F CB -0.336 38.493 39.000 -0.284 0.000 1.017 128 F HN 0.186 nan 8.300 nan 0.000 0.483 129 M N -0.645 118.932 119.600 -0.038 0.000 2.132 129 M HA -0.220 4.259 4.480 -0.001 0.000 0.263 129 M C 2.071 178.272 176.300 -0.164 0.000 1.065 129 M CA 1.476 56.699 55.300 -0.129 0.000 1.122 129 M CB -0.047 32.410 32.600 -0.238 0.000 1.365 129 M HN 0.087 nan 8.290 nan 0.000 0.411 130 M N 0.000 119.454 119.600 -0.243 0.000 2.132 130 M HA -0.086 4.393 4.480 -0.001 0.000 0.263 130 M C 2.434 178.648 176.300 -0.144 0.000 1.065 130 M CA 1.754 56.934 55.300 -0.200 0.000 1.122 130 M CB -1.839 30.608 32.600 -0.256 0.000 1.365 130 M HN 0.384 nan 8.290 nan 0.000 0.411 131 A N 0.417 123.130 122.820 -0.178 0.000 1.908 131 A HA -0.029 4.291 4.320 -0.001 0.000 0.218 131 A C 2.460 179.930 177.584 -0.190 0.000 1.181 131 A CA 2.307 54.224 52.037 -0.201 0.000 0.627 131 A CB -0.933 17.896 19.000 -0.285 0.000 0.818 131 A HN 0.485 nan 8.150 nan 0.000 0.445 132 A N -0.350 122.383 122.820 -0.145 0.000 1.898 132 A HA 0.228 4.547 4.320 -0.001 0.000 0.216 132 A C 2.476 179.989 177.584 -0.118 0.000 1.181 132 A CA 1.890 53.852 52.037 -0.126 0.000 0.620 132 A CB -0.923 18.038 19.000 -0.064 0.000 0.819 132 A HN 1.050 nan 8.150 nan 0.000 0.442 133 A N 0.351 123.114 122.820 -0.095 0.000 1.969 133 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 133 A C 2.049 179.625 177.584 -0.014 0.000 1.169 133 A CA 1.678 53.690 52.037 -0.043 0.000 0.635 133 A CB -0.506 18.558 19.000 0.106 0.000 0.810 133 A HN 0.759 nan 8.150 nan 0.000 0.445 134 E N 0.234 120.404 120.200 -0.049 0.000 2.051 134 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 134 E C 2.062 178.618 176.600 -0.073 0.000 0.991 134 E CA 1.189 57.556 56.400 -0.054 0.000 0.799 134 E CB -0.392 29.259 29.700 -0.082 0.000 0.748 134 E HN 0.599 nan 8.360 nan 0.000 0.449 135 R N 0.214 120.637 120.500 -0.129 0.000 2.120 135 R HA -0.050 4.289 4.340 -0.001 0.000 0.234 135 R C 2.244 178.506 176.300 -0.063 0.000 1.123 135 R CA 1.225 57.234 56.100 -0.151 0.000 0.975 135 R CB -0.244 29.883 30.300 -0.289 0.000 0.866 135 R HN 0.275 nan 8.270 nan 0.000 0.446 136 A N 0.263 123.072 122.820 -0.019 0.000 2.251 136 A HA 0.075 4.394 4.320 -0.001 0.000 0.209 136 A C 0.579 178.239 177.584 0.127 0.000 1.187 136 A CA 0.134 52.219 52.037 0.080 0.000 0.823 136 A CB 0.215 19.276 19.000 0.103 0.000 0.846 136 A HN 0.183 nan 8.150 nan 0.000 0.486 137 S N -1.186 114.552 115.700 0.062 0.000 3.682 137 S HA -0.136 4.333 4.470 -0.001 0.000 0.354 137 S C 0.041 174.717 174.600 0.127 0.000 1.034 137 S CA 0.511 58.755 58.200 0.073 0.000 1.084 137 S CB -1.981 61.252 63.200 0.055 0.000 0.903 137 S HN 0.551 nan 8.310 nan 0.000 0.470 138 L N 1.154 122.452 121.223 0.126 0.000 2.367 138 L HA 0.252 4.591 4.340 -0.001 0.000 0.275 138 L C 0.743 177.707 176.870 0.156 0.000 1.129 138 L CA -0.075 54.861 54.840 0.161 0.000 0.839 138 L CB 0.406 42.556 42.059 0.152 0.000 1.133 138 L HN 0.067 nan 8.230 nan 0.000 0.453 139 K N 3.622 124.110 120.400 0.146 0.000 2.098 139 K HA 0.383 4.702 4.320 -0.001 0.000 0.258 139 K C 0.102 176.741 176.600 0.066 0.000 0.973 139 K CA -0.758 55.584 56.287 0.091 0.000 0.898 139 K CB 1.157 33.704 32.500 0.078 0.000 1.057 139 K HN 0.413 nan 8.250 nan 0.000 0.447 140 R N 0.381 120.889 120.500 0.013 0.000 3.336 140 R HA -0.188 4.151 4.340 -0.001 0.000 0.260 140 R C -0.040 176.186 176.300 -0.123 0.000 1.032 140 R CA 0.078 56.152 56.100 -0.043 0.000 0.693 140 R CB -1.676 28.602 30.300 -0.036 0.000 1.134 140 R HN 0.633 nan 8.270 nan 0.000 0.433 141 N N 2.235 120.853 118.700 -0.137 0.000 2.386 141 N HA -0.022 4.717 4.740 -0.001 0.000 0.273 141 N C -0.963 174.319 175.510 -0.379 0.000 1.331 141 N CA -1.241 51.589 53.050 -0.367 0.000 0.891 141 N CB 0.808 39.201 38.487 -0.156 0.000 1.139 141 N HN 0.152 nan 8.380 nan 0.000 0.487 142 P HA -0.010 nan 4.420 nan 0.000 0.237 142 P C -0.174 176.860 177.300 -0.444 0.000 1.178 142 P CA 0.488 63.322 63.100 -0.443 0.000 0.766 142 P CB 0.041 31.430 31.700 -0.519 0.000 0.876 143 F N 0.269 119.997 119.950 -0.370 0.000 2.384 143 F HA 0.212 4.738 4.527 -0.002 0.000 0.338 143 F C 1.607 177.293 175.800 -0.191 0.000 1.103 143 F CA -0.638 57.214 58.000 -0.248 0.000 1.157 143 F CB 0.192 39.066 39.000 -0.210 0.000 1.167 143 F HN -0.061 nan 8.300 nan 0.000 0.529 144 H N 5.050 124.034 119.070 -0.144 0.000 2.964 144 H HA 0.037 4.592 4.556 -0.002 0.000 0.328 144 H C -1.718 173.580 175.328 -0.051 0.000 1.030 144 H CA -1.097 54.811 56.048 -0.232 0.000 1.445 144 H CB 1.386 30.828 29.762 -0.533 0.000 1.449 144 H HN 0.341 nan 8.280 nan 0.000 0.581 145 P HA -0.144 nan 4.420 nan 0.000 0.219 145 P C 0.343 177.848 177.300 0.342 0.000 1.146 145 P CA 1.553 64.703 63.100 0.084 0.000 0.808 145 P CB -0.002 31.718 31.700 0.033 0.000 0.779 146 F N -5.117 114.974 119.950 0.235 0.000 2.975 146 F HA 0.596 5.123 4.527 -0.000 0.000 0.366 146 F C 0.254 175.978 175.800 -0.126 0.000 1.071 146 F CA -0.892 57.106 58.000 -0.003 0.000 1.102 146 F CB -0.364 38.660 39.000 0.041 0.000 1.176 146 F HN -0.276 nan 8.300 nan 0.000 0.545 147 A N 2.019 124.634 122.820 -0.342 0.000 2.331 147 A HA 0.726 5.045 4.320 -0.001 0.000 0.283 147 A C 0.217 177.539 177.584 -0.437 0.000 1.142 147 A CA 0.497 52.215 52.037 -0.533 0.000 0.812 147 A CB 0.089 18.411 19.000 -1.130 0.000 1.074 147 A HN 0.528 nan 8.150 nan 0.000 0.497 148 T N -1.356 113.004 114.554 -0.323 0.000 2.841 148 T HA 0.666 5.015 4.350 -0.001 0.000 0.296 148 T C -0.780 173.831 174.700 -0.149 0.000 1.166 148 T CA -0.540 61.393 62.100 -0.280 0.000 1.007 148 T CB 0.959 69.738 68.868 -0.148 0.000 1.253 148 T HN 0.357 nan 8.240 nan 0.000 0.511 149 F N 1.422 121.257 119.950 -0.191 0.000 2.308 149 F HA 0.317 4.843 4.527 -0.002 0.000 0.370 149 F C 0.257 175.962 175.800 -0.159 0.000 1.100 149 F CA -1.085 56.797 58.000 -0.198 0.000 1.108 149 F CB 1.095 39.884 39.000 -0.352 0.000 1.293 149 F HN 0.643 nan 8.300 nan 0.000 0.478 150 D N 2.696 123.149 120.400 0.088 0.000 2.352 150 D HA 0.016 4.655 4.640 -0.001 0.000 0.245 150 D C 1.332 177.624 176.300 -0.014 0.000 1.224 150 D CA -0.127 53.877 54.000 0.006 0.000 0.879 150 D CB 1.284 42.071 40.800 -0.021 0.000 1.057 150 D HN 0.571 nan 8.370 nan 0.000 0.491 151 T N 1.152 115.707 114.554 0.002 0.000 3.007 151 T HA -0.066 4.283 4.350 -0.001 0.000 0.270 151 T C 1.756 176.441 174.700 -0.026 0.000 1.107 151 T CA 0.726 62.875 62.100 0.082 0.000 1.118 151 T CB -0.075 68.940 68.868 0.245 0.000 0.889 151 T HN 0.309 nan 8.240 nan 0.000 0.506 152 A N 1.768 124.371 122.820 -0.363 0.000 1.873 152 A HA 0.413 4.732 4.320 -0.001 0.000 0.215 152 A C 2.821 180.323 177.584 -0.137 0.000 1.186 152 A CA 1.532 53.309 52.037 -0.434 0.000 0.616 152 A CB -1.367 17.263 19.000 -0.616 0.000 0.823 152 A HN 0.699 nan 8.150 nan 0.000 0.442 153 A N -0.588 122.169 122.820 -0.106 0.000 1.873 153 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 153 A C 1.988 179.546 177.584 -0.043 0.000 1.186 153 A CA 1.645 53.647 52.037 -0.058 0.000 0.616 153 A CB -0.558 18.415 19.000 -0.045 0.000 0.823 153 A HN 0.371 nan 8.150 nan 0.000 0.442 154 L N -0.309 120.896 121.223 -0.029 0.000 2.042 154 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 154 L C 2.953 179.816 176.870 -0.011 0.000 1.076 154 L CA 1.949 56.773 54.840 -0.027 0.000 0.749 154 L CB -1.327 40.746 42.059 0.024 0.000 0.893 154 L HN 0.423 nan 8.230 nan 0.000 0.432 155 A N -0.770 122.067 122.820 0.027 0.000 1.969 155 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 155 A C 2.434 180.027 177.584 0.015 0.000 1.169 155 A CA 1.361 53.423 52.037 0.041 0.000 0.635 155 A CB -1.157 17.902 19.000 0.098 0.000 0.810 155 A HN 0.430 nan 8.150 nan 0.000 0.445 156 G N 0.133 108.933 108.800 0.000 0.000 2.446 156 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 156 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 156 G C 1.506 176.395 174.900 -0.018 0.000 1.168 156 G CA 1.339 46.433 45.100 -0.010 0.000 0.771 156 G HN 0.530 nan 8.290 nan 0.000 0.551 157 L N 1.129 122.330 121.223 -0.036 0.000 2.005 157 L HA 0.256 4.595 4.340 -0.001 0.000 0.207 157 L C 2.985 179.831 176.870 -0.041 0.000 1.072 157 L CA 2.434 57.242 54.840 -0.053 0.000 0.744 157 L CB -0.729 41.271 42.059 -0.098 0.000 0.895 157 L HN 0.201 nan 8.230 nan 0.000 0.433 158 A N -1.186 121.612 122.820 -0.036 0.000 1.930 158 A HA 0.053 4.372 4.320 -0.001 0.000 0.215 158 A C 1.996 179.587 177.584 0.012 0.000 1.176 158 A CA 1.747 53.777 52.037 -0.011 0.000 0.632 158 A CB -0.418 18.577 19.000 -0.009 0.000 0.819 158 A HN 0.496 nan 8.150 nan 0.000 0.445 159 L N -2.325 118.904 121.223 0.010 0.000 2.966 159 L HA 0.327 4.666 4.340 -0.001 0.000 0.262 159 L C 1.395 178.271 176.870 0.010 0.000 1.165 159 L CA 0.412 55.261 54.840 0.015 0.000 0.978 159 L CB 0.528 42.597 42.059 0.018 0.000 1.337 159 L HN 0.475 nan 8.230 nan 0.000 0.563 160 G N 0.368 109.171 108.800 0.006 0.000 2.168 160 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.257 160 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.257 160 G C 0.083 174.985 174.900 0.005 0.000 0.997 160 G CA 0.181 45.283 45.100 0.004 0.000 0.708 160 G HN 0.314 nan 8.290 nan 0.000 0.520 161 Q N -1.083 118.723 119.800 0.009 0.000 2.397 161 Q HA 0.647 4.986 4.340 -0.001 0.000 0.275 161 Q C 0.860 176.880 176.000 0.033 0.000 1.090 161 Q CA 0.093 55.903 55.803 0.013 0.000 0.809 161 Q CB 1.723 30.463 28.738 0.003 0.000 1.362 161 Q HN 0.546 nan 8.270 nan 0.000 0.431 162 T N -3.646 110.933 114.554 0.041 0.000 2.975 162 T HA 0.226 4.575 4.350 -0.001 0.000 0.257 162 T C 0.650 175.458 174.700 0.180 0.000 1.003 162 T CA 0.029 62.172 62.100 0.072 0.000 0.932 162 T CB 0.336 69.214 68.868 0.016 0.000 1.087 162 T HN 0.210 nan 8.240 nan 0.000 0.512 163 V N 3.546 123.518 119.914 0.097 0.000 2.530 163 V HA 0.270 4.389 4.120 -0.001 0.000 0.282 163 V C 1.642 177.683 176.094 -0.087 0.000 1.048 163 V CA -0.608 61.727 62.300 0.057 0.000 0.997 163 V CB 1.029 32.840 31.823 -0.020 0.000 0.987 163 V HN 0.325 nan 8.190 nan 0.000 0.477 164 L N 5.493 126.526 121.223 -0.317 0.000 2.013 164 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 164 L C 2.570 179.066 176.870 -0.624 0.000 1.073 164 L CA 2.698 57.142 54.840 -0.660 0.000 0.753 164 L CB -0.568 40.997 42.059 -0.822 0.000 0.890 164 L HN 0.893 nan 8.230 nan 0.000 0.432 165 S N -1.144 114.074 115.700 -0.804 0.000 2.356 165 S HA -0.237 4.232 4.470 -0.001 0.000 0.223 165 S C 2.050 176.346 174.600 -0.507 0.000 1.032 165 S CA 1.292 58.798 58.200 -1.157 0.000 1.005 165 S CB -0.650 61.986 63.200 -0.939 0.000 0.867 165 S HN 0.513 nan 8.310 nan 0.000 0.449 166 K N 1.751 121.979 120.400 -0.287 0.000 2.063 166 K HA 0.048 4.367 4.320 -0.001 0.000 0.208 166 K C 2.573 179.108 176.600 -0.109 0.000 1.048 166 K CA 1.228 57.428 56.287 -0.144 0.000 0.928 166 K CB -0.629 31.820 32.500 -0.085 0.000 0.713 166 K HN 0.496 nan 8.250 nan 0.000 0.442 167 A N 0.928 123.681 122.820 -0.112 0.000 1.883 167 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 167 A C 2.410 179.964 177.584 -0.049 0.000 1.186 167 A CA 1.689 53.696 52.037 -0.051 0.000 0.624 167 A CB -1.070 17.927 19.000 -0.006 0.000 0.822 167 A HN 0.445 nan 8.150 nan 0.000 0.444 168 C N -1.165 118.075 119.300 -0.099 0.000 2.429 168 C HA -0.126 4.333 4.460 -0.001 0.000 0.277 168 C C 2.938 177.931 174.990 0.006 0.000 1.262 168 C CA 1.238 60.242 59.018 -0.023 0.000 1.733 168 C CB -1.445 26.312 27.740 0.028 0.000 2.010 168 C HN 0.704 nan 8.230 nan 0.000 0.483 169 Q N 0.111 119.897 119.800 -0.023 0.000 2.020 169 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 169 Q C 2.211 178.213 176.000 0.005 0.000 0.982 169 Q CA 2.191 57.998 55.803 0.007 0.000 0.838 169 Q CB -0.481 28.253 28.738 -0.007 0.000 0.899 169 Q HN 0.620 nan 8.270 nan 0.000 0.423 170 T N 0.651 115.200 114.554 -0.008 0.000 2.849 170 T HA -0.156 4.193 4.350 -0.001 0.000 0.270 170 T C 1.588 176.294 174.700 0.009 0.000 1.066 170 T CA 1.156 63.257 62.100 0.000 0.000 1.130 170 T CB -0.198 68.668 68.868 -0.003 0.000 0.864 170 T HN 0.374 nan 8.240 nan 0.000 0.481 171 A N 0.305 123.132 122.820 0.012 0.000 2.238 171 A HA 0.517 4.836 4.320 -0.001 0.000 0.208 171 A C 1.863 179.459 177.584 0.020 0.000 1.177 171 A CA 0.678 52.727 52.037 0.019 0.000 0.804 171 A CB -0.695 18.320 19.000 0.025 0.000 0.823 171 A HN 0.709 nan 8.150 nan 0.000 0.482 172 G N -1.266 107.546 108.800 0.020 0.000 2.147 172 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 172 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 172 G C 0.070 174.988 174.900 0.030 0.000 1.005 172 G CA 0.595 45.707 45.100 0.021 0.000 0.713 172 G HN 0.436 nan 8.290 nan 0.000 0.515 173 M N 0.305 119.931 119.600 0.043 0.000 2.444 173 M HA 0.440 4.919 4.480 -0.001 0.000 0.319 173 M C -0.039 176.316 176.300 0.091 0.000 1.183 173 M CA -0.850 54.487 55.300 0.061 0.000 1.032 173 M CB 0.767 33.411 32.600 0.073 0.000 1.569 173 M HN -0.017 nan 8.290 nan 0.000 0.468 174 D N 0.782 121.239 120.400 0.096 0.000 2.313 174 D HA 0.387 5.026 4.640 -0.001 0.000 0.247 174 D C -1.520 174.921 176.300 0.235 0.000 1.094 174 D CA 0.433 54.508 54.000 0.126 0.000 0.925 174 D CB 1.132 41.981 40.800 0.082 0.000 1.188 174 D HN 0.334 nan 8.370 nan 0.000 0.430 175 F N 1.203 121.199 119.950 0.076 0.000 2.689 175 F HA 0.089 4.615 4.527 -0.001 0.000 0.332 175 F C -1.159 174.702 175.800 0.100 0.000 1.209 175 F CA -0.890 57.189 58.000 0.132 0.000 1.028 175 F CB 1.471 40.514 39.000 0.071 0.000 1.291 175 F HN -0.002 nan 8.300 nan 0.000 0.500 176 D N 3.339 123.651 120.400 -0.146 0.000 2.359 176 D HA 0.248 4.887 4.640 -0.001 0.000 0.230 176 D C 0.613 176.730 176.300 -0.306 0.000 1.118 176 D CA 0.077 53.948 54.000 -0.215 0.000 0.844 176 D CB 1.854 42.453 40.800 -0.335 0.000 1.059 176 D HN 0.445 nan 8.370 nan 0.000 0.493 177 S N 1.739 117.392 115.700 -0.078 0.000 2.400 177 S HA -0.177 4.292 4.470 -0.001 0.000 0.232 177 S C 1.921 176.395 174.600 -0.210 0.000 1.025 177 S CA 1.673 59.838 58.200 -0.057 0.000 0.993 177 S CB -0.265 62.935 63.200 -0.001 0.000 0.808 177 S HN 0.797 nan 8.310 nan 0.000 0.478 178 T N -0.214 114.200 114.554 -0.233 0.000 3.051 178 T HA 0.017 4.366 4.350 -0.001 0.000 0.269 178 T C 1.223 175.729 174.700 -0.324 0.000 1.127 178 T CA 0.705 62.665 62.100 -0.234 0.000 1.107 178 T CB -0.209 68.552 68.868 -0.179 0.000 0.898 178 T HN 0.421 nan 8.240 nan 0.000 0.517 179 Q N -0.350 119.142 119.800 -0.514 0.000 2.219 179 Q HA 0.508 4.847 4.340 -0.001 0.000 0.209 179 Q C 2.149 177.875 176.000 -0.457 0.000 0.854 179 Q CA 0.161 55.582 55.803 -0.637 0.000 0.960 179 Q CB 0.375 28.339 28.738 -1.290 0.000 1.116 179 Q HN 0.647 nan 8.270 nan 0.000 0.500 180 A N 0.361 122.944 122.820 -0.395 0.000 2.121 180 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 180 A C 1.142 178.612 177.584 -0.191 0.000 1.154 180 A CA 0.908 52.819 52.037 -0.210 0.000 0.679 180 A CB -0.241 18.649 19.000 -0.183 0.000 0.795 180 A HN 0.326 nan 8.150 nan 0.000 0.458 181 H N -0.586 118.455 119.070 -0.049 0.000 2.524 181 H HA 0.219 4.774 4.556 -0.002 0.000 0.280 181 H C 0.051 175.376 175.328 -0.005 0.000 1.018 181 H CA 0.465 56.486 56.048 -0.045 0.000 1.165 181 H CB 0.003 29.676 29.762 -0.147 0.000 1.411 181 H HN 0.359 nan 8.280 nan 0.000 0.569 182 S N 0.524 116.278 115.700 0.090 0.000 2.422 182 S HA 0.467 4.936 4.470 -0.001 0.000 0.308 182 S C 1.402 176.081 174.600 0.131 0.000 1.097 182 S CA -0.159 58.100 58.200 0.098 0.000 1.099 182 S CB 0.965 64.201 63.200 0.060 0.000 0.976 182 S HN 0.372 nan 8.310 nan 0.000 0.471 183 A N 5.240 128.137 122.820 0.129 0.000 1.892 183 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 183 A C 1.961 179.612 177.584 0.111 0.000 1.188 183 A CA 1.891 54.005 52.037 0.129 0.000 0.631 183 A CB -0.899 18.185 19.000 0.140 0.000 0.822 183 A HN 0.877 nan 8.150 nan 0.000 0.447 184 L N -1.814 119.466 121.223 0.095 0.000 2.017 184 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 184 L C 2.305 179.195 176.870 0.033 0.000 1.073 184 L CA 2.504 57.369 54.840 0.041 0.000 0.745 184 L CB -1.027 40.992 42.059 -0.067 0.000 0.894 184 L HN 0.511 nan 8.230 nan 0.000 0.432 185 Y N 0.596 120.856 120.300 -0.066 0.000 2.097 185 Y HA -0.291 4.258 4.550 -0.002 0.000 0.282 185 Y C 2.348 178.205 175.900 -0.071 0.000 1.152 185 Y CA 2.223 60.261 58.100 -0.104 0.000 1.136 185 Y CB -0.470 37.893 38.460 -0.163 0.000 0.975 185 Y HN 0.325 nan 8.280 nan 0.000 0.498 186 D N -0.858 119.562 120.400 0.034 0.000 2.123 186 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 186 D C 2.125 178.418 176.300 -0.013 0.000 0.992 186 D CA 2.093 56.107 54.000 0.024 0.000 0.833 186 D CB -0.514 40.364 40.800 0.130 0.000 0.954 186 D HN 0.406 nan 8.370 nan 0.000 0.455 187 T N 0.550 115.110 114.554 0.010 0.000 2.821 187 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 187 T C 1.713 176.405 174.700 -0.013 0.000 1.046 187 T CA 0.924 63.039 62.100 0.025 0.000 1.139 187 T CB 0.042 68.944 68.868 0.055 0.000 0.871 187 T HN 0.162 nan 8.240 nan 0.000 0.454 188 E N 1.203 121.355 120.200 -0.080 0.000 2.072 188 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 188 E C 2.391 178.915 176.600 -0.127 0.000 0.982 188 E CA 0.729 57.069 56.400 -0.099 0.000 0.803 188 E CB 0.026 29.644 29.700 -0.136 0.000 0.755 188 E HN 0.220 nan 8.360 nan 0.000 0.453 189 R N -0.005 120.350 120.500 -0.242 0.000 2.081 189 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 189 R C 2.407 178.706 176.300 -0.001 0.000 1.131 189 R CA 1.550 57.556 56.100 -0.155 0.000 0.960 189 R CB -1.211 28.976 30.300 -0.189 0.000 0.856 189 R HN 0.208 nan 8.270 nan 0.000 0.436 190 T N 1.394 115.960 114.554 0.019 0.000 2.746 190 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 190 T C 1.921 176.694 174.700 0.122 0.000 1.039 190 T CA 1.512 63.660 62.100 0.080 0.000 1.142 190 T CB -0.209 68.710 68.868 0.087 0.000 0.866 190 T HN 0.372 nan 8.240 nan 0.000 0.444 191 A N 0.902 123.778 122.820 0.093 0.000 1.902 191 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 191 A C 2.580 180.260 177.584 0.161 0.000 1.181 191 A CA 1.267 53.388 52.037 0.140 0.000 0.623 191 A CB -0.970 18.085 19.000 0.092 0.000 0.818 191 A HN 0.353 nan 8.150 nan 0.000 0.443 192 V N -0.275 119.693 119.914 0.090 0.000 2.358 192 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 192 V C 2.485 178.631 176.094 0.087 0.000 1.047 192 V CA 1.895 64.238 62.300 0.072 0.000 1.035 192 V CB -0.757 31.083 31.823 0.028 0.000 0.658 192 V HN 0.600 nan 8.190 nan 0.000 0.452 193 L N -0.239 121.046 121.223 0.103 0.000 1.989 193 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 193 L C 2.214 179.171 176.870 0.144 0.000 1.071 193 L CA 2.226 57.131 54.840 0.109 0.000 0.749 193 L CB -0.902 41.226 42.059 0.114 0.000 0.890 193 L HN 0.333 nan 8.230 nan 0.000 0.431 194 F N -0.082 119.896 119.950 0.046 0.000 2.091 194 F HA -0.312 4.214 4.527 -0.002 0.000 0.299 194 F C 2.494 178.327 175.800 0.056 0.000 1.103 194 F CA 1.957 59.982 58.000 0.042 0.000 1.228 194 F CB -0.943 38.084 39.000 0.045 0.000 0.984 194 F HN 0.232 nan 8.300 nan 0.000 0.477 195 C N 0.329 119.646 119.300 0.027 0.000 2.425 195 C HA -0.165 4.294 4.460 -0.001 0.000 0.277 195 C C 2.710 177.671 174.990 -0.047 0.000 1.280 195 C CA 1.346 60.334 59.018 -0.049 0.000 1.744 195 C CB -1.255 26.529 27.740 0.072 0.000 1.989 195 C HN 0.685 nan 8.230 nan 0.000 0.491 196 E N 1.292 121.488 120.200 -0.005 0.000 2.110 196 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 196 E C 1.752 178.353 176.600 0.002 0.000 0.988 196 E CA 1.576 57.981 56.400 0.009 0.000 0.804 196 E CB -0.408 29.305 29.700 0.021 0.000 0.745 196 E HN 0.629 nan 8.360 nan 0.000 0.458 197 I N -0.016 120.528 120.570 -0.044 0.000 2.233 197 I HA -0.199 3.971 4.170 -0.001 0.000 0.243 197 I C 2.253 178.338 176.117 -0.054 0.000 1.093 197 I CA 0.744 62.017 61.300 -0.045 0.000 1.380 197 I CB -0.185 37.775 38.000 -0.068 0.000 1.067 197 I HN 0.077 nan 8.210 nan 0.000 0.413 198 V N 1.319 121.108 119.914 -0.210 0.000 2.295 198 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 198 V C 2.162 178.293 176.094 0.062 0.000 1.049 198 V CA 1.927 64.137 62.300 -0.150 0.000 1.024 198 V CB -0.861 30.754 31.823 -0.347 0.000 0.648 198 V HN 0.445 nan 8.190 nan 0.000 0.447 199 N N 0.152 118.908 118.700 0.093 0.000 2.142 199 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 199 N C 1.973 177.654 175.510 0.286 0.000 1.023 199 N CA 1.497 54.713 53.050 0.277 0.000 0.852 199 N CB -0.461 38.176 38.487 0.250 0.000 0.998 199 N HN 0.463 nan 8.380 nan 0.000 0.424 200 R N 0.076 120.685 120.500 0.181 0.000 2.096 200 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 200 R C 2.258 178.703 176.300 0.242 0.000 1.127 200 R CA 1.094 57.298 56.100 0.173 0.000 0.968 200 R CB -0.388 29.988 30.300 0.127 0.000 0.861 200 R HN 0.430 nan 8.270 nan 0.000 0.440 201 W N 1.881 123.214 121.300 0.054 0.000 2.338 201 W HA -0.261 4.399 4.660 -0.000 0.000 0.304 201 W C 1.764 178.350 176.519 0.111 0.000 1.212 201 W CA 1.720 59.100 57.345 0.058 0.000 1.264 201 W CB -0.105 29.361 29.460 0.010 0.000 1.142 201 W HN 0.140 nan 8.180 nan 0.000 0.512 202 K N 0.690 121.134 120.400 0.075 0.000 2.001 202 K HA -0.268 4.052 4.320 -0.001 0.000 0.208 202 K C 2.260 178.885 176.600 0.041 0.000 1.048 202 K CA 1.753 58.030 56.287 -0.017 0.000 0.932 202 K CB -0.441 32.056 32.500 -0.006 0.000 0.715 202 K HN -0.125 nan 8.250 nan 0.000 0.437 203 R N 0.980 121.639 120.500 0.266 0.000 2.113 203 R HA -0.079 4.260 4.340 -0.001 0.000 0.244 203 R C 1.948 178.294 176.300 0.076 0.000 1.142 203 R CA 1.623 57.880 56.100 0.262 0.000 0.953 203 R CB -0.525 29.896 30.300 0.201 0.000 0.860 203 R HN 0.307 nan 8.270 nan 0.000 0.438 204 L N -0.632 120.598 121.223 0.011 0.000 2.610 204 L HA 0.156 4.495 4.340 -0.001 0.000 0.232 204 L C 0.772 177.548 176.870 -0.156 0.000 1.149 204 L CA 0.585 55.399 54.840 -0.044 0.000 0.872 204 L CB -0.151 41.911 42.059 0.006 0.000 0.992 204 L HN 0.682 nan 8.230 nan 0.000 0.447 205 G N -0.201 108.467 108.800 -0.221 0.000 2.171 205 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.238 205 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.238 205 G C 0.692 175.311 174.900 -0.469 0.000 1.039 205 G CA 0.091 45.030 45.100 -0.269 0.000 0.759 205 G HN 0.480 nan 8.290 nan 0.000 0.501 206 G N -1.459 106.798 108.800 -0.905 0.000 2.887 206 G HA2 0.364 4.324 3.960 -0.001 0.000 0.211 206 G HA3 0.364 4.324 3.960 -0.001 0.000 0.211 206 G C 0.477 174.891 174.900 -0.811 0.000 1.152 206 G CA 0.498 44.692 45.100 -1.509 0.000 0.769 206 G HN 0.654 nan 8.290 nan 0.000 0.541 207 W N 1.379 122.223 121.300 -0.760 0.000 3.274 207 W HA 0.407 5.066 4.660 -0.002 0.000 0.327 207 W C -2.639 173.700 176.519 -0.299 0.000 1.172 207 W CA -1.904 55.225 57.345 -0.361 0.000 1.217 207 W CB 2.335 31.668 29.460 -0.211 0.000 1.376 207 W HN -0.121 nan 8.180 nan 0.000 0.507 208 P HA 0.071 nan 4.420 nan 0.000 0.275 208 P C 1.026 177.869 177.300 -0.762 0.000 1.270 208 P CA -0.018 62.212 63.100 -1.450 0.000 0.791 208 P CB 1.317 32.368 31.700 -1.083 0.000 1.089 209 L N -0.032 120.742 121.223 -0.748 0.000 2.275 209 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 209 L C 2.535 179.251 176.870 -0.257 0.000 1.119 209 L CA 1.808 56.442 54.840 -0.343 0.000 0.790 209 L CB -0.937 40.973 42.059 -0.248 0.000 0.919 209 L HN 0.454 nan 8.230 nan 0.000 0.443 210 S N -0.121 115.399 115.700 -0.300 0.000 2.461 210 S HA -0.036 4.433 4.470 -0.001 0.000 0.228 210 S C 2.181 176.671 174.600 -0.183 0.000 1.005 210 S CA 0.536 58.610 58.200 -0.209 0.000 0.942 210 S CB -0.128 62.950 63.200 -0.204 0.000 0.776 210 S HN 0.321 nan 8.310 nan 0.000 0.514 211 A N 2.342 125.029 122.820 -0.223 0.000 1.908 211 A HA 0.175 4.494 4.320 -0.001 0.000 0.218 211 A C 2.573 180.071 177.584 -0.142 0.000 1.181 211 A CA 1.844 53.770 52.037 -0.185 0.000 0.627 211 A CB -1.609 17.260 19.000 -0.219 0.000 0.818 211 A HN 0.971 nan 8.150 nan 0.000 0.445 212 A N -0.857 121.878 122.820 -0.142 0.000 1.986 212 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 212 A C 1.860 179.399 177.584 -0.076 0.000 1.171 212 A CA 1.921 53.896 52.037 -0.104 0.000 0.640 212 A CB -0.306 18.644 19.000 -0.084 0.000 0.811 212 A HN 0.452 nan 8.150 nan 0.000 0.451 213 E N 0.005 120.159 120.200 -0.077 0.000 2.452 213 E HA 0.070 4.419 4.350 -0.001 0.000 0.197 213 E C -0.146 176.419 176.600 -0.058 0.000 1.022 213 E CA 0.119 56.483 56.400 -0.060 0.000 0.890 213 E CB 0.176 29.843 29.700 -0.056 0.000 0.918 213 E HN 0.747 nan 8.360 nan 0.000 0.496 214 E N 0.605 120.763 120.200 -0.070 0.000 2.167 214 E HA 0.438 4.787 4.350 -0.001 0.000 0.284 214 E C 0.489 177.058 176.600 -0.053 0.000 1.016 214 E CA 0.079 56.441 56.400 -0.063 0.000 0.817 214 E CB 1.349 31.003 29.700 -0.075 0.000 1.080 214 E HN 0.029 nan 8.360 nan 0.000 0.397 215 V N 0.000 119.890 119.914 -0.041 0.000 2.409 215 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 215 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 215 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 215 V HN 0.000 nan 8.190 nan 0.000 0.556