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 2okm_1_A DATA FIRST_RESID 34 DATA SEQUENCE ERDYPFFYKV GDLAGESNQV RWFLNVNLNK SDVTEDISIA DRQGSGQQLN DATA SEQUENCE KESFTFDIVN DKETKYISLA EFEQQGYGKI DFVTDNDFNL RFYRDKARFT DATA SEQUENCE SFIVRYTSTI TEAGQHQATF ENSYDINYQL NNQDATNEKN TSQVKN 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.573 176.600 -0.045 0.000 1.382 34 E CA 0.000 56.403 56.400 0.005 0.000 0.976 34 E CB 0.000 29.720 29.700 0.034 0.000 0.812 35 R N 1.075 121.517 120.500 -0.096 0.000 2.590 35 R HA 0.369 4.708 4.340 -0.001 0.000 0.274 35 R C -0.545 175.526 176.300 -0.382 0.000 1.061 35 R CA -0.439 55.473 56.100 -0.312 0.000 1.081 35 R CB 0.675 30.645 30.300 -0.549 0.000 0.984 35 R HN 0.656 nan 8.270 nan 0.000 0.448 36 D N 2.678 122.860 120.400 -0.363 0.000 2.411 36 D HA 0.085 4.725 4.640 -0.001 0.000 0.225 36 D C -1.082 175.044 176.300 -0.289 0.000 1.156 36 D CA -0.115 53.757 54.000 -0.213 0.000 0.874 36 D CB 0.107 40.839 40.800 -0.113 0.000 1.034 36 D HN 0.223 nan 8.370 nan 0.000 0.502 37 Y N 3.340 123.642 120.300 0.003 0.000 2.496 37 Y HA 0.450 5.000 4.550 -0.001 0.000 0.331 37 Y C -1.396 174.526 175.900 0.037 0.000 1.140 37 Y CA -2.085 56.005 58.100 -0.015 0.000 1.166 37 Y CB 0.757 39.240 38.460 0.039 0.000 1.249 37 Y HN 0.308 nan 8.280 nan 0.000 0.479 38 P HA 0.012 nan 4.420 nan 0.000 0.274 38 P C 0.564 178.018 177.300 0.257 0.000 1.256 38 P CA -0.179 63.059 63.100 0.230 0.000 0.795 38 P CB 0.807 32.636 31.700 0.215 0.000 1.038 39 F N 0.574 120.598 119.950 0.124 0.000 2.216 39 F HA 0.044 4.571 4.527 -0.001 0.000 0.300 39 F C 0.541 176.359 175.800 0.030 0.000 1.085 39 F CA 1.179 59.170 58.000 -0.015 0.000 1.326 39 F CB -0.047 38.784 39.000 -0.283 0.000 1.027 39 F HN 0.215 nan 8.300 nan 0.000 0.497 40 F N 0.350 120.309 119.950 0.016 0.000 2.596 40 F HA 0.443 4.970 4.527 -0.001 0.000 0.311 40 F C -1.486 174.400 175.800 0.143 0.000 1.116 40 F CA -1.323 56.633 58.000 -0.073 0.000 0.957 40 F CB 1.079 40.024 39.000 -0.091 0.000 1.250 40 F HN -0.042 nan 8.300 nan 0.000 0.444 41 Y N 2.946 122.535 120.300 -1.184 0.000 2.624 41 Y HA 0.628 5.177 4.550 -0.001 0.000 0.334 41 Y C -2.015 173.311 175.900 -0.956 0.000 1.155 41 Y CA -1.459 56.180 58.100 -0.768 0.000 1.046 41 Y CB 1.473 39.783 38.460 -0.249 0.000 1.316 41 Y HN 0.727 nan 8.280 nan 0.000 0.457 42 K N 2.802 123.021 120.400 -0.302 0.000 2.443 42 K HA 0.791 5.111 4.320 -0.001 0.000 0.252 42 K C -1.781 174.958 176.600 0.231 0.000 0.933 42 K CA -0.788 55.427 56.287 -0.120 0.000 0.792 42 K CB 2.446 34.971 32.500 0.042 0.000 1.185 42 K HN 1.005 nan 8.250 nan 0.000 0.425 43 V N -0.840 119.235 119.914 0.268 0.000 3.181 43 V HA 0.970 5.089 4.120 -0.001 0.000 0.308 43 V C -0.440 175.887 176.094 0.388 0.000 1.214 43 V CA -0.580 61.909 62.300 0.315 0.000 1.053 43 V CB 1.577 33.497 31.823 0.161 0.000 1.069 43 V HN 0.894 nan 8.190 nan 0.000 0.441 44 G N 0.437 109.307 108.800 0.117 0.000 2.682 44 G HA2 0.813 4.773 3.960 -0.001 0.000 0.290 44 G HA3 0.813 4.773 3.960 -0.001 0.000 0.290 44 G C -2.111 172.665 174.900 -0.207 0.000 1.425 44 G CA 0.098 45.078 45.100 -0.201 0.000 0.807 44 G HN 1.457 nan 8.290 nan 0.000 0.482 45 D N -2.071 118.186 120.400 -0.238 0.000 2.643 45 D HA 0.382 5.021 4.640 -0.001 0.000 0.283 45 D C -0.280 175.899 176.300 -0.201 0.000 1.242 45 D CA -0.793 53.114 54.000 -0.156 0.000 0.863 45 D CB 0.837 41.602 40.800 -0.060 0.000 1.382 45 D HN 0.352 nan 8.370 nan 0.000 0.444 46 L N -0.075 121.073 121.223 -0.124 0.000 3.094 46 L HA 0.641 4.981 4.340 -0.001 0.000 0.254 46 L C 0.346 177.163 176.870 -0.088 0.000 1.298 46 L CA -0.574 54.193 54.840 -0.121 0.000 1.050 46 L CB 0.005 42.030 42.059 -0.057 0.000 1.420 46 L HN 0.511 nan 8.230 nan 0.000 0.548 47 A N -0.344 122.430 122.820 -0.077 0.000 2.286 47 A HA 0.769 5.088 4.320 -0.001 0.000 0.286 47 A C 1.020 178.566 177.584 -0.063 0.000 1.097 47 A CA 0.628 52.633 52.037 -0.053 0.000 0.821 47 A CB 0.616 19.599 19.000 -0.029 0.000 1.076 47 A HN 0.504 nan 8.150 nan 0.000 0.490 48 G N -0.620 108.149 108.800 -0.051 0.000 2.650 48 G HA2 0.219 4.178 3.960 -0.001 0.000 0.264 48 G HA3 0.219 4.178 3.960 -0.001 0.000 0.264 48 G C 0.483 175.347 174.900 -0.060 0.000 1.263 48 G CA 0.746 45.813 45.100 -0.055 0.000 0.960 48 G HN 2.028 nan 8.290 nan 0.000 0.548 49 E N 0.323 120.479 120.200 -0.074 0.000 2.392 49 E HA 0.574 4.923 4.350 -0.001 0.000 0.264 49 E C 0.667 177.223 176.600 -0.074 0.000 1.024 49 E CA 0.836 57.193 56.400 -0.071 0.000 0.903 49 E CB 0.797 30.450 29.700 -0.078 0.000 0.963 49 E HN 1.916 nan 8.360 nan 0.000 0.432 50 S N 1.775 117.440 115.700 -0.059 0.000 2.564 50 S HA 0.160 4.629 4.470 -0.001 0.000 0.278 50 S C 0.494 175.054 174.600 -0.066 0.000 1.333 50 S CA 0.681 58.848 58.200 -0.054 0.000 1.048 50 S CB -0.467 62.710 63.200 -0.039 0.000 0.900 50 S HN 0.821 nan 8.310 nan 0.000 0.505 51 N N 1.722 120.380 118.700 -0.071 0.000 2.735 51 N HA -0.169 4.570 4.740 -0.001 0.000 0.248 51 N C -0.806 174.625 175.510 -0.130 0.000 1.083 51 N CA 0.529 53.528 53.050 -0.085 0.000 0.703 51 N CB -0.768 37.685 38.487 -0.057 0.000 1.005 51 N HN 0.695 nan 8.380 nan 0.000 0.550 52 Q N -0.049 119.651 119.800 -0.167 0.000 2.389 52 Q HA 0.595 4.935 4.340 -0.001 0.000 0.277 52 Q C -1.064 174.757 176.000 -0.298 0.000 1.082 52 Q CA -0.760 54.919 55.803 -0.206 0.000 0.810 52 Q CB 3.044 31.688 28.738 -0.157 0.000 1.374 52 Q HN -0.007 nan 8.270 nan 0.000 0.422 53 V N 2.199 121.892 119.914 -0.369 0.000 2.459 53 V HA 0.463 4.582 4.120 -0.001 0.000 0.295 53 V C -0.403 175.358 176.094 -0.553 0.000 1.029 53 V CA -0.681 61.300 62.300 -0.531 0.000 0.874 53 V CB 1.575 32.998 31.823 -0.666 0.000 0.985 53 V HN 0.600 nan 8.190 nan 0.000 0.438 54 R N 3.506 123.655 120.500 -0.585 0.000 2.229 54 R HA 0.420 4.760 4.340 -0.001 0.000 0.328 54 R C -1.392 174.430 176.300 -0.796 0.000 1.009 54 R CA -0.272 55.470 56.100 -0.596 0.000 0.864 54 R CB 1.389 31.460 30.300 -0.383 0.000 1.085 54 R HN 0.632 nan 8.270 nan 0.000 0.453 55 W N 2.647 123.444 121.300 -0.837 0.000 2.639 55 W HA 0.464 5.124 4.660 -0.001 0.000 0.347 55 W C -0.602 175.304 176.519 -1.020 0.000 1.067 55 W CA -0.560 56.312 57.345 -0.789 0.000 1.218 55 W CB 1.233 30.027 29.460 -1.110 0.000 1.393 55 W HN 0.349 nan 8.180 nan 0.000 0.557 56 F N 2.490 122.402 119.950 -0.062 0.000 2.557 56 F HA 0.466 4.992 4.527 -0.001 0.000 0.316 56 F C -0.565 175.159 175.800 -0.125 0.000 1.141 56 F CA -0.972 56.945 58.000 -0.139 0.000 0.922 56 F CB 0.993 39.885 39.000 -0.180 0.000 1.194 56 F HN -0.133 nan 8.300 nan 0.000 0.443 57 L N 4.320 125.578 121.223 0.058 0.000 2.276 57 L HA 0.453 4.793 4.340 -0.001 0.000 0.286 57 L C -0.539 176.212 176.870 -0.198 0.000 1.024 57 L CA -0.549 54.297 54.840 0.011 0.000 0.826 57 L CB 0.846 43.112 42.059 0.344 0.000 1.211 57 L HN 0.547 nan 8.230 nan 0.000 0.422 58 N N 3.771 122.070 118.700 -0.668 0.000 2.527 58 N HA 0.265 5.004 4.740 -0.001 0.000 0.236 58 N C -0.782 174.386 175.510 -0.570 0.000 0.999 58 N CA -0.198 52.417 53.050 -0.726 0.000 0.935 58 N CB 2.346 39.996 38.487 -1.396 0.000 1.132 58 N HN 0.204 nan 8.380 nan 0.000 0.511 59 V N 2.879 122.610 119.914 -0.306 0.000 2.370 59 V HA 0.180 4.299 4.120 -0.001 0.000 0.283 59 V C 0.820 176.647 176.094 -0.444 0.000 1.023 59 V CA -0.834 61.258 62.300 -0.345 0.000 0.857 59 V CB 0.960 32.531 31.823 -0.420 0.000 0.985 59 V HN 0.716 nan 8.190 nan 0.000 0.443 60 N N 3.270 121.493 118.700 -0.795 0.000 2.714 60 N HA -0.192 4.548 4.740 -0.001 0.000 0.253 60 N C 0.448 175.811 175.510 -0.245 0.000 1.024 60 N CA 0.311 52.979 53.050 -0.637 0.000 0.726 60 N CB -0.671 37.525 38.487 -0.486 0.000 0.908 60 N HN 0.562 nan 8.380 nan 0.000 0.542 61 L N 0.191 121.293 121.223 -0.202 0.000 2.187 61 L HA -0.057 4.283 4.340 -0.001 0.000 0.213 61 L C 1.619 178.505 176.870 0.026 0.000 1.100 61 L CA 1.646 56.410 54.840 -0.128 0.000 0.765 61 L CB -0.423 41.473 42.059 -0.271 0.000 0.904 61 L HN 0.425 nan 8.230 nan 0.000 0.437 62 N N -0.218 118.536 118.700 0.090 0.000 2.398 62 N HA 0.001 4.741 4.740 -0.001 0.000 0.188 62 N C -0.274 175.308 175.510 0.121 0.000 1.122 62 N CA -0.030 53.102 53.050 0.137 0.000 0.866 62 N CB 0.012 38.598 38.487 0.164 0.000 0.970 62 N HN 0.120 nan 8.380 nan 0.000 0.462 63 K N -0.002 120.448 120.400 0.083 0.000 3.257 63 K HA -0.159 4.161 4.320 -0.001 0.000 0.270 63 K C -0.805 175.919 176.600 0.207 0.000 0.984 63 K CA 0.050 56.412 56.287 0.124 0.000 0.739 63 K CB -1.909 30.673 32.500 0.136 0.000 1.351 63 K HN 0.133 nan 8.250 nan 0.000 0.463 64 S N 0.475 116.275 115.700 0.166 0.000 2.645 64 S HA 0.149 4.619 4.470 -0.001 0.000 0.266 64 S C 0.285 174.818 174.600 -0.112 0.000 1.258 64 S CA -0.918 57.368 58.200 0.143 0.000 0.990 64 S CB 1.150 64.469 63.200 0.198 0.000 0.967 64 S HN 0.315 nan 8.310 nan 0.000 0.556 65 D N 0.495 120.701 120.400 -0.322 0.000 2.329 65 D HA 0.449 5.089 4.640 -0.001 0.000 0.246 65 D C -0.553 175.604 176.300 -0.239 0.000 1.111 65 D CA -0.332 53.230 54.000 -0.730 0.000 0.941 65 D CB 1.028 41.455 40.800 -0.621 0.000 1.169 65 D HN 0.313 nan 8.370 nan 0.000 0.441 66 V N -0.789 119.013 119.914 -0.188 0.000 2.925 66 V HA 0.591 4.711 4.120 -0.001 0.000 0.311 66 V C 0.686 176.762 176.094 -0.030 0.000 1.104 66 V CA -0.239 62.035 62.300 -0.043 0.000 0.954 66 V CB 1.284 33.143 31.823 0.059 0.000 1.022 66 V HN 0.686 nan 8.190 nan 0.000 0.427 67 T N -1.137 113.414 114.554 -0.006 0.000 3.054 67 T HA 0.410 4.760 4.350 -0.001 0.000 0.255 67 T C 0.235 174.948 174.700 0.021 0.000 1.035 67 T CA 0.702 62.805 62.100 0.004 0.000 0.941 67 T CB -0.382 68.485 68.868 -0.002 0.000 1.026 67 T HN 1.115 nan 8.240 nan 0.000 0.533 68 E N -0.127 120.098 120.200 0.041 0.000 2.456 68 E HA 0.468 4.817 4.350 -0.001 0.000 0.278 68 E C -1.811 174.851 176.600 0.104 0.000 1.034 68 E CA -1.163 55.271 56.400 0.058 0.000 0.846 68 E CB 0.299 30.023 29.700 0.040 0.000 1.460 68 E HN -0.126 nan 8.360 nan 0.000 0.463 69 D N 0.298 120.772 120.400 0.123 0.000 2.362 69 D HA 0.244 4.883 4.640 -0.001 0.000 0.238 69 D C -0.153 176.260 176.300 0.187 0.000 1.212 69 D CA 0.311 54.418 54.000 0.179 0.000 0.902 69 D CB 0.538 41.453 40.800 0.191 0.000 1.180 69 D HN 0.310 nan 8.370 nan 0.000 0.445 70 I N 0.704 121.419 120.570 0.241 0.000 2.362 70 I HA 0.155 4.325 4.170 -0.001 0.000 0.289 70 I C -0.218 176.049 176.117 0.250 0.000 0.994 70 I CA -0.342 61.123 61.300 0.275 0.000 1.158 70 I CB 1.255 39.428 38.000 0.288 0.000 1.315 70 I HN -0.025 nan 8.210 nan 0.000 0.451 71 S N 7.187 122.987 115.700 0.167 0.000 2.552 71 S HA 0.626 5.096 4.470 -0.001 0.000 0.314 71 S C -0.387 174.237 174.600 0.040 0.000 1.099 71 S CA -0.502 57.752 58.200 0.090 0.000 1.070 71 S CB 1.291 64.523 63.200 0.054 0.000 0.998 71 S HN 0.350 nan 8.310 nan 0.000 0.474 72 I N 2.519 123.090 120.570 0.002 0.000 2.378 72 I HA 0.587 4.756 4.170 -0.001 0.000 0.291 72 I C -0.014 176.046 176.117 -0.096 0.000 0.992 72 I CA -0.786 60.470 61.300 -0.073 0.000 1.154 72 I CB 1.649 39.586 38.000 -0.105 0.000 1.315 72 I HN 0.658 nan 8.210 nan 0.000 0.448 73 A N 5.349 128.111 122.820 -0.097 0.000 2.267 73 A HA 0.427 4.746 4.320 -0.001 0.000 0.315 73 A C -0.873 176.588 177.584 -0.204 0.000 1.297 73 A CA -0.482 51.468 52.037 -0.144 0.000 0.865 73 A CB 0.530 19.481 19.000 -0.082 0.000 1.165 73 A HN 0.693 nan 8.150 nan 0.000 0.513 74 D N 1.946 122.074 120.400 -0.455 0.000 2.308 74 D HA 0.616 5.255 4.640 -0.001 0.000 0.242 74 D C -0.108 175.932 176.300 -0.434 0.000 1.059 74 D CA -0.140 53.526 54.000 -0.558 0.000 0.830 74 D CB 1.418 41.459 40.800 -1.266 0.000 1.161 74 D HN 0.663 nan 8.370 nan 0.000 0.494 75 R N 3.258 123.623 120.500 -0.225 0.000 2.371 75 R HA 0.321 4.660 4.340 -0.001 0.000 0.312 75 R C -0.028 176.220 176.300 -0.086 0.000 0.980 75 R CA -0.777 55.247 56.100 -0.126 0.000 0.867 75 R CB 0.641 30.895 30.300 -0.078 0.000 1.163 75 R HN 0.637 nan 8.270 nan 0.000 0.492 76 Q N 1.356 121.127 119.800 -0.048 0.000 2.373 76 Q HA 0.469 4.809 4.340 -0.001 0.000 0.255 76 Q C 0.723 176.744 176.000 0.035 0.000 0.980 76 Q CA 0.407 56.199 55.803 -0.019 0.000 0.882 76 Q CB 1.145 29.917 28.738 0.057 0.000 1.249 76 Q HN 0.856 nan 8.270 nan 0.000 0.438 77 G N 1.333 110.175 108.800 0.070 0.000 2.621 77 G HA2 0.231 4.191 3.960 -0.001 0.000 0.271 77 G HA3 0.231 4.191 3.960 -0.001 0.000 0.271 77 G C -0.366 174.629 174.900 0.158 0.000 1.236 77 G CA -0.114 45.057 45.100 0.117 0.000 0.958 77 G HN 0.791 nan 8.290 nan 0.000 0.512 78 S N -1.604 114.185 115.700 0.149 0.000 2.596 78 S HA 0.424 4.893 4.470 -0.001 0.000 0.260 78 S C 1.456 176.193 174.600 0.229 0.000 1.336 78 S CA 0.637 58.929 58.200 0.153 0.000 0.993 78 S CB 0.806 64.074 63.200 0.115 0.000 0.923 78 S HN 2.430 nan 8.310 nan 0.000 0.567 79 G N 0.273 109.196 108.800 0.204 0.000 2.153 79 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.252 79 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.252 79 G C -0.240 174.806 174.900 0.244 0.000 0.994 79 G CA 0.581 45.837 45.100 0.260 0.000 0.698 79 G HN 0.943 nan 8.290 nan 0.000 0.521 80 Q N -1.144 118.765 119.800 0.182 0.000 2.416 80 Q HA 0.656 4.995 4.340 -0.001 0.000 0.281 80 Q C -1.108 174.956 176.000 0.107 0.000 1.067 80 Q CA -0.925 54.952 55.803 0.123 0.000 0.809 80 Q CB 1.818 30.663 28.738 0.178 0.000 1.418 80 Q HN 0.115 nan 8.270 nan 0.000 0.411 81 Q N 1.837 121.684 119.800 0.078 0.000 2.320 81 Q HA 0.303 4.643 4.340 -0.001 0.000 0.268 81 Q C -1.193 174.853 176.000 0.077 0.000 1.023 81 Q CA -0.765 55.079 55.803 0.068 0.000 0.744 81 Q CB 2.018 30.779 28.738 0.038 0.000 1.246 81 Q HN 0.587 nan 8.270 nan 0.000 0.462 82 L N 3.434 124.721 121.223 0.105 0.000 2.540 82 L HA -0.003 4.337 4.340 -0.001 0.000 0.276 82 L C -0.291 176.608 176.870 0.048 0.000 1.212 82 L CA 0.885 55.803 54.840 0.130 0.000 0.893 82 L CB 0.124 42.285 42.059 0.170 0.000 1.138 82 L HN 0.462 nan 8.230 nan 0.000 0.491 83 N N 5.144 123.879 118.700 0.059 0.000 2.602 83 N HA 0.112 4.852 4.740 -0.001 0.000 0.238 83 N C 0.370 175.891 175.510 0.018 0.000 1.084 83 N CA -0.340 52.714 53.050 0.006 0.000 0.952 83 N CB 0.482 38.969 38.487 -0.000 0.000 1.244 83 N HN 0.607 nan 8.380 nan 0.000 0.512 84 K N 1.089 121.419 120.400 -0.117 0.000 2.360 84 K HA -0.150 4.169 4.320 -0.001 0.000 0.201 84 K C 0.463 177.048 176.600 -0.026 0.000 1.046 84 K CA 1.025 57.137 56.287 -0.292 0.000 0.940 84 K CB 0.118 32.073 32.500 -0.908 0.000 0.748 84 K HN 0.570 nan 8.250 nan 0.000 0.465 85 E N -0.016 120.193 120.200 0.015 0.000 2.476 85 E HA -0.008 4.341 4.350 -0.001 0.000 0.196 85 E C 1.102 177.769 176.600 0.111 0.000 1.029 85 E CA 0.093 56.534 56.400 0.067 0.000 0.896 85 E CB 0.594 30.302 29.700 0.013 0.000 1.012 85 E HN 0.213 nan 8.360 nan 0.000 0.475 86 S N -0.052 115.725 115.700 0.127 0.000 2.548 86 S HA 0.081 4.550 4.470 -0.001 0.000 0.215 86 S C 0.452 175.056 174.600 0.007 0.000 0.976 86 S CA -0.459 57.759 58.200 0.029 0.000 0.908 86 S CB -0.272 62.891 63.200 -0.061 0.000 0.781 86 S HN -0.007 nan 8.310 nan 0.000 0.519 87 F N 3.939 123.868 119.950 -0.035 0.000 2.578 87 F HA 0.381 4.908 4.527 -0.001 0.000 0.376 87 F C 1.285 177.028 175.800 -0.094 0.000 1.085 87 F CA 0.301 58.228 58.000 -0.121 0.000 1.260 87 F CB 0.477 39.380 39.000 -0.162 0.000 1.095 87 F HN 0.189 nan 8.300 nan 0.000 0.573 88 T N 0.481 114.972 114.554 -0.105 0.000 2.909 88 T HA 0.728 5.077 4.350 -0.001 0.000 0.299 88 T C -1.115 173.447 174.700 -0.230 0.000 1.073 88 T CA -0.874 61.234 62.100 0.013 0.000 0.999 88 T CB 1.308 70.209 68.868 0.055 0.000 1.098 88 T HN 0.156 nan 8.240 nan 0.000 0.477 89 F N 1.441 121.408 119.950 0.027 0.000 2.477 89 F HA 0.450 4.977 4.527 -0.001 0.000 0.335 89 F C 0.041 175.785 175.800 -0.093 0.000 1.130 89 F CA -1.065 56.928 58.000 -0.012 0.000 0.948 89 F CB 1.787 40.770 39.000 -0.029 0.000 1.154 89 F HN 0.619 nan 8.300 nan 0.000 0.439 90 D N 5.178 125.533 120.400 -0.076 0.000 2.456 90 D HA 0.333 4.973 4.640 -0.001 0.000 0.219 90 D C -0.548 175.537 176.300 -0.358 0.000 1.126 90 D CA -0.026 53.672 54.000 -0.503 0.000 0.890 90 D CB 0.296 40.840 40.800 -0.427 0.000 1.025 90 D HN 0.399 nan 8.370 nan 0.000 0.511 91 I N 3.212 123.555 120.570 -0.379 0.000 2.339 91 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 91 I C -0.349 175.562 176.117 -0.343 0.000 0.994 91 I CA -0.985 60.066 61.300 -0.414 0.000 1.191 91 I CB 1.852 39.606 38.000 -0.411 0.000 1.343 91 I HN -0.007 nan 8.210 nan 0.000 0.458 92 V N 5.612 125.320 119.914 -0.342 0.000 2.686 92 V HA 0.521 4.640 4.120 -0.001 0.000 0.306 92 V C -0.740 175.270 176.094 -0.141 0.000 1.065 92 V CA -0.612 61.572 62.300 -0.194 0.000 0.894 92 V CB 1.970 33.702 31.823 -0.153 0.000 1.004 92 V HN 0.979 nan 8.190 nan 0.000 0.424 93 N N 1.215 119.879 118.700 -0.059 0.000 3.204 93 N HA 0.372 5.111 4.740 -0.001 0.000 0.285 93 N C -0.027 175.488 175.510 0.009 0.000 1.536 93 N CA -0.535 52.512 53.050 -0.004 0.000 0.832 93 N CB 0.588 39.096 38.487 0.036 0.000 1.645 93 N HN 0.482 nan 8.380 nan 0.000 0.586 94 D N -1.183 119.228 120.400 0.019 0.000 2.378 94 D HA -0.018 4.621 4.640 -0.001 0.000 0.227 94 D C 0.407 176.711 176.300 0.007 0.000 1.012 94 D CA 0.941 54.945 54.000 0.006 0.000 0.905 94 D CB 0.055 40.848 40.800 -0.011 0.000 0.895 94 D HN 0.605 nan 8.370 nan 0.000 0.532 95 K N -0.473 119.937 120.400 0.017 0.000 2.329 95 K HA 0.133 4.453 4.320 -0.001 0.000 0.198 95 K C 0.571 177.187 176.600 0.027 0.000 1.085 95 K CA 0.420 56.720 56.287 0.021 0.000 0.961 95 K CB 0.669 33.187 32.500 0.030 0.000 0.971 95 K HN 0.371 nan 8.250 nan 0.000 0.502 96 E N -0.341 119.875 120.200 0.027 0.000 2.416 96 E HA 0.245 4.595 4.350 -0.001 0.000 0.280 96 E C -1.437 175.175 176.600 0.019 0.000 1.055 96 E CA -0.888 55.532 56.400 0.033 0.000 0.825 96 E CB 1.578 31.308 29.700 0.049 0.000 1.312 96 E HN -0.263 nan 8.360 nan 0.000 0.452 97 T N 1.259 115.833 114.554 0.034 0.000 2.792 97 T HA 0.511 4.860 4.350 -0.001 0.000 0.280 97 T C -0.906 173.831 174.700 0.061 0.000 0.990 97 T CA -0.719 61.396 62.100 0.024 0.000 0.960 97 T CB 0.988 69.906 68.868 0.082 0.000 0.939 97 T HN 0.315 nan 8.240 nan 0.000 0.439 98 K N 2.033 122.423 120.400 -0.017 0.000 2.469 98 K HA 0.538 4.858 4.320 -0.001 0.000 0.254 98 K C -1.682 174.891 176.600 -0.044 0.000 0.939 98 K CA -0.832 55.488 56.287 0.055 0.000 0.812 98 K CB 2.385 34.914 32.500 0.049 0.000 1.301 98 K HN 0.537 nan 8.250 nan 0.000 0.433 99 Y N 2.894 123.227 120.300 0.054 0.000 2.349 99 Y HA 0.401 4.951 4.550 -0.001 0.000 0.324 99 Y C -0.180 175.778 175.900 0.097 0.000 1.005 99 Y CA -0.927 57.216 58.100 0.071 0.000 1.240 99 Y CB 0.999 39.488 38.460 0.049 0.000 1.117 99 Y HN 0.450 nan 8.280 nan 0.000 0.463 100 I N -0.726 119.989 120.570 0.240 0.000 3.108 100 I HA 0.820 4.989 4.170 -0.001 0.000 0.312 100 I C -0.139 176.153 176.117 0.292 0.000 1.095 100 I CA -1.107 60.329 61.300 0.227 0.000 1.000 100 I CB 2.195 40.302 38.000 0.177 0.000 1.229 100 I HN 0.422 nan 8.210 nan 0.000 0.454 101 S N 2.315 118.160 115.700 0.242 0.000 2.655 101 S HA 0.239 4.708 4.470 -0.001 0.000 0.265 101 S C 0.798 175.580 174.600 0.305 0.000 1.240 101 S CA -0.596 57.762 58.200 0.264 0.000 0.986 101 S CB 1.442 64.747 63.200 0.175 0.000 0.985 101 S HN 0.802 nan 8.310 nan 0.000 0.562 102 L N 1.237 122.655 121.223 0.325 0.000 2.046 102 L HA 0.086 4.426 4.340 -0.001 0.000 0.208 102 L C 2.601 179.549 176.870 0.130 0.000 1.077 102 L CA 2.400 57.392 54.840 0.253 0.000 0.747 102 L CB -1.653 40.533 42.059 0.213 0.000 0.896 102 L HN 0.922 nan 8.230 nan 0.000 0.432 103 A N -0.747 122.144 122.820 0.119 0.000 1.908 103 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 103 A C 2.180 179.811 177.584 0.079 0.000 1.181 103 A CA 1.933 54.019 52.037 0.081 0.000 0.627 103 A CB -0.655 18.388 19.000 0.073 0.000 0.818 103 A HN 0.624 nan 8.150 nan 0.000 0.445 104 E N -1.507 118.758 120.200 0.107 0.000 2.106 104 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 104 E C 1.715 178.388 176.600 0.122 0.000 0.984 104 E CA 1.097 57.564 56.400 0.111 0.000 0.806 104 E CB -0.262 29.517 29.700 0.132 0.000 0.750 104 E HN 0.695 nan 8.360 nan 0.000 0.458 105 F N 2.217 122.099 119.950 -0.113 0.000 2.126 105 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 105 F C 1.884 177.610 175.800 -0.124 0.000 1.096 105 F CA 1.702 59.542 58.000 -0.267 0.000 1.255 105 F CB 0.070 38.508 39.000 -0.936 0.000 0.997 105 F HN -0.072 nan 8.300 nan 0.000 0.479 106 E N -0.665 119.475 120.200 -0.099 0.000 2.076 106 E HA -0.211 4.139 4.350 -0.001 0.000 0.190 106 E C 2.181 178.729 176.600 -0.087 0.000 0.979 106 E CA 0.799 57.103 56.400 -0.159 0.000 0.807 106 E CB -0.401 29.265 29.700 -0.057 0.000 0.761 106 E HN 0.371 nan 8.360 nan 0.000 0.454 107 Q N 1.176 120.962 119.800 -0.024 0.000 2.170 107 Q HA -0.189 4.151 4.340 -0.001 0.000 0.203 107 Q C 1.485 177.474 176.000 -0.018 0.000 0.976 107 Q CA 1.524 57.323 55.803 -0.007 0.000 0.858 107 Q CB 0.079 28.829 28.738 0.020 0.000 0.907 107 Q HN 0.375 nan 8.270 nan 0.000 0.433 108 Q N -1.235 118.561 119.800 -0.005 0.000 2.365 108 Q HA 0.140 4.480 4.340 -0.001 0.000 0.203 108 Q C 0.510 176.396 176.000 -0.189 0.000 0.929 108 Q CA 0.389 56.171 55.803 -0.036 0.000 0.948 108 Q CB 0.318 29.123 28.738 0.112 0.000 1.043 108 Q HN 0.572 nan 8.270 nan 0.000 0.505 109 G N 0.262 108.967 108.800 -0.158 0.000 2.160 109 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.244 109 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.244 109 G C 0.143 174.924 174.900 -0.198 0.000 1.022 109 G CA 0.213 45.237 45.100 -0.126 0.000 0.741 109 G HN 0.469 nan 8.290 nan 0.000 0.508 110 Y N -0.164 119.857 120.300 -0.465 0.000 2.448 110 Y HA 0.398 4.948 4.550 -0.001 0.000 0.289 110 Y C 2.057 177.282 175.900 -1.124 0.000 1.114 110 Y CA 1.632 59.333 58.100 -0.666 0.000 1.235 110 Y CB 0.600 38.492 38.460 -0.946 0.000 1.045 110 Y HN 0.762 nan 8.280 nan 0.000 0.554 111 G N -0.793 107.163 108.800 -1.406 0.000 2.360 111 G HA2 0.338 4.298 3.960 -0.001 0.000 0.276 111 G HA3 0.338 4.298 3.960 -0.001 0.000 0.276 111 G C -1.851 172.492 174.900 -0.929 0.000 1.256 111 G CA -0.924 43.196 45.100 -1.633 0.000 0.890 111 G HN -0.114 nan 8.290 nan 0.000 0.486 112 K N -0.741 119.335 120.400 -0.540 0.000 2.562 112 K HA 0.683 5.002 4.320 -0.001 0.000 0.267 112 K C -1.769 174.684 176.600 -0.245 0.000 0.938 112 K CA -0.769 55.364 56.287 -0.256 0.000 0.840 112 K CB 2.591 35.001 32.500 -0.150 0.000 1.390 112 K HN 0.629 nan 8.250 nan 0.000 0.428 113 I N 1.480 121.884 120.570 -0.276 0.000 2.693 113 I HA 0.429 4.599 4.170 -0.001 0.000 0.303 113 I C -1.596 174.265 176.117 -0.426 0.000 1.025 113 I CA -0.457 60.578 61.300 -0.442 0.000 1.086 113 I CB 1.877 39.427 38.000 -0.749 0.000 1.268 113 I HN 0.683 nan 8.210 nan 0.000 0.440 114 D N 5.771 125.903 120.400 -0.446 0.000 2.602 114 D HA 0.273 4.913 4.640 -0.001 0.000 0.245 114 D C -1.471 174.651 176.300 -0.297 0.000 1.325 114 D CA -0.237 53.589 54.000 -0.291 0.000 0.952 114 D CB 0.757 41.477 40.800 -0.134 0.000 1.317 114 D HN 0.186 nan 8.370 nan 0.000 0.577 115 F N 3.436 123.370 119.950 -0.027 0.000 2.439 115 F HA 0.095 4.621 4.527 -0.001 0.000 0.356 115 F C 2.009 177.818 175.800 0.015 0.000 1.161 115 F CA -0.613 57.395 58.000 0.013 0.000 1.151 115 F CB 1.015 40.001 39.000 -0.024 0.000 1.222 115 F HN 0.273 nan 8.300 nan 0.000 0.558 116 V N -0.301 119.699 119.914 0.143 0.000 2.871 116 V HA 0.015 4.134 4.120 -0.001 0.000 0.256 116 V C 0.774 176.922 176.094 0.089 0.000 1.082 116 V CA 1.454 63.803 62.300 0.082 0.000 1.105 116 V CB -1.050 30.792 31.823 0.032 0.000 0.713 116 V HN 0.752 nan 8.190 nan 0.000 0.473 117 T N -4.293 110.336 114.554 0.124 0.000 2.618 117 T HA 0.393 4.742 4.350 -0.001 0.000 0.293 117 T C 0.148 174.917 174.700 0.114 0.000 1.093 117 T CA 0.196 62.352 62.100 0.094 0.000 1.061 117 T CB 1.356 70.265 68.868 0.070 0.000 1.498 117 T HN 0.006 nan 8.240 nan 0.000 0.494 118 D N 0.080 120.525 120.400 0.074 0.000 2.234 118 D HA 0.128 4.768 4.640 -0.001 0.000 0.205 118 D C 1.129 177.481 176.300 0.086 0.000 0.962 118 D CA 0.994 55.023 54.000 0.047 0.000 0.855 118 D CB -0.148 40.667 40.800 0.025 0.000 0.951 118 D HN 0.598 nan 8.370 nan 0.000 0.500 119 N N -0.439 118.334 118.700 0.122 0.000 2.159 119 N HA 0.071 4.810 4.740 -0.001 0.000 0.217 119 N C -0.866 174.758 175.510 0.189 0.000 1.223 119 N CA -0.215 52.930 53.050 0.158 0.000 0.896 119 N CB 1.200 39.756 38.487 0.114 0.000 1.064 119 N HN -0.106 nan 8.380 nan 0.000 0.518 120 D N 0.523 121.031 120.400 0.180 0.000 2.350 120 D HA 0.382 5.021 4.640 -0.001 0.000 0.245 120 D C -0.859 175.561 176.300 0.199 0.000 1.036 120 D CA -0.327 53.727 54.000 0.090 0.000 0.848 120 D CB 1.492 42.303 40.800 0.018 0.000 1.307 120 D HN 0.046 nan 8.370 nan 0.000 0.469 121 F N -0.853 119.091 119.950 -0.010 0.000 2.631 121 F HA 0.565 5.091 4.527 -0.001 0.000 0.308 121 F C -1.140 174.558 175.800 -0.170 0.000 1.097 121 F CA -1.061 56.857 58.000 -0.137 0.000 0.952 121 F CB 1.365 40.199 39.000 -0.276 0.000 1.307 121 F HN -0.099 nan 8.300 nan 0.000 0.450 122 N N 2.385 121.055 118.700 -0.050 0.000 2.392 122 N HA 0.570 5.309 4.740 -0.001 0.000 0.283 122 N C -1.923 173.550 175.510 -0.060 0.000 1.003 122 N CA -0.429 52.565 53.050 -0.093 0.000 0.892 122 N CB 2.322 40.755 38.487 -0.090 0.000 1.193 122 N HN 0.790 nan 8.380 nan 0.000 0.487 123 L N 1.786 122.987 121.223 -0.036 0.000 2.356 123 L HA 0.526 4.866 4.340 -0.001 0.000 0.277 123 L C -0.363 176.386 176.870 -0.203 0.000 0.996 123 L CA -0.525 54.230 54.840 -0.141 0.000 0.822 123 L CB 1.152 43.182 42.059 -0.048 0.000 1.256 123 L HN 0.501 nan 8.230 nan 0.000 0.413 124 R N 4.153 124.463 120.500 -0.316 0.000 2.562 124 R HA 0.618 4.957 4.340 -0.001 0.000 0.298 124 R C -1.785 174.208 176.300 -0.512 0.000 0.961 124 R CA -0.503 55.445 56.100 -0.254 0.000 0.881 124 R CB 1.116 31.333 30.300 -0.137 0.000 1.159 124 R HN 0.557 nan 8.270 nan 0.000 0.450 125 F N 3.972 123.824 119.950 -0.163 0.000 2.426 125 F HA 0.367 4.893 4.527 -0.001 0.000 0.348 125 F C -0.531 175.203 175.800 -0.110 0.000 1.124 125 F CA -0.802 57.056 58.000 -0.235 0.000 1.008 125 F CB 0.979 39.796 39.000 -0.304 0.000 1.139 125 F HN 0.377 nan 8.300 nan 0.000 0.452 126 Y N 2.981 123.325 120.300 0.074 0.000 2.497 126 Y HA 0.127 4.676 4.550 -0.001 0.000 0.334 126 Y C 1.859 177.817 175.900 0.097 0.000 1.199 126 Y CA -0.695 57.431 58.100 0.043 0.000 1.425 126 Y CB 0.249 38.686 38.460 -0.039 0.000 1.291 126 Y HN 0.541 nan 8.280 nan 0.000 0.562 127 R N 1.480 122.129 120.500 0.249 0.000 2.143 127 R HA -0.257 4.082 4.340 -0.001 0.000 0.239 127 R C 1.139 177.529 176.300 0.149 0.000 1.126 127 R CA 2.465 58.664 56.100 0.165 0.000 0.927 127 R CB -0.426 29.935 30.300 0.101 0.000 0.860 127 R HN 0.868 nan 8.270 nan 0.000 0.433 128 D N 0.273 120.744 120.400 0.118 0.000 2.127 128 D HA -0.160 4.480 4.640 -0.001 0.000 0.190 128 D C 1.770 178.147 176.300 0.129 0.000 1.000 128 D CA 1.663 55.720 54.000 0.095 0.000 0.839 128 D CB -0.127 40.700 40.800 0.045 0.000 0.955 128 D HN 0.313 nan 8.370 nan 0.000 0.446 129 K N -0.227 120.264 120.400 0.151 0.000 2.525 129 K HA 0.188 4.508 4.320 -0.001 0.000 0.192 129 K C 1.492 178.350 176.600 0.430 0.000 1.029 129 K CA 0.403 56.812 56.287 0.204 0.000 1.029 129 K CB 0.400 32.900 32.500 -0.000 0.000 0.814 129 K HN 0.040 nan 8.250 nan 0.000 0.503 130 A N 1.216 124.280 122.820 0.407 0.000 2.147 130 A HA 0.043 4.362 4.320 -0.001 0.000 0.211 130 A C 0.570 178.306 177.584 0.252 0.000 1.160 130 A CA -0.039 52.295 52.037 0.494 0.000 0.781 130 A CB 0.073 19.307 19.000 0.391 0.000 0.842 130 A HN 0.131 nan 8.150 nan 0.000 0.475 131 R N -0.800 119.778 120.500 0.131 0.000 2.484 131 R HA 0.220 4.560 4.340 -0.001 0.000 0.293 131 R C -0.603 175.701 176.300 0.007 0.000 1.023 131 R CA 0.160 56.198 56.100 -0.102 0.000 1.037 131 R CB -0.464 29.788 30.300 -0.079 0.000 0.951 131 R HN 0.410 nan 8.270 nan 0.000 0.418 132 F N -0.749 119.271 119.950 0.117 0.000 3.084 132 F HA -0.292 4.235 4.527 -0.001 0.000 0.286 132 F C 0.033 175.852 175.800 0.032 0.000 0.855 132 F CA 0.692 58.736 58.000 0.074 0.000 1.091 132 F CB -1.752 37.283 39.000 0.059 0.000 1.177 132 F HN 0.464 nan 8.300 nan 0.000 0.542 133 T N -0.290 114.331 114.554 0.111 0.000 2.886 133 T HA 0.579 4.928 4.350 -0.001 0.000 0.292 133 T C -0.153 174.425 174.700 -0.203 0.000 1.012 133 T CA -0.295 61.770 62.100 -0.059 0.000 0.982 133 T CB 2.074 70.890 68.868 -0.086 0.000 1.018 133 T HN 0.249 nan 8.240 nan 0.000 0.451 134 S N 1.946 117.451 115.700 -0.324 0.000 2.608 134 S HA 0.846 5.316 4.470 -0.001 0.000 0.291 134 S C -1.015 173.262 174.600 -0.539 0.000 1.146 134 S CA -0.767 57.250 58.200 -0.305 0.000 1.043 134 S CB 0.581 63.659 63.200 -0.203 0.000 1.037 134 S HN 0.507 nan 8.310 nan 0.000 0.520 135 F N 0.700 120.530 119.950 -0.200 0.000 2.539 135 F HA 0.542 5.068 4.527 -0.001 0.000 0.318 135 F C -0.312 175.394 175.800 -0.157 0.000 1.135 135 F CA -0.889 57.038 58.000 -0.122 0.000 0.915 135 F CB 1.636 40.600 39.000 -0.060 0.000 1.176 135 F HN 0.444 nan 8.300 nan 0.000 0.440 136 I N 4.428 125.008 120.570 0.017 0.000 2.354 136 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 136 I C -0.906 175.188 176.117 -0.039 0.000 1.007 136 I CA -0.874 60.400 61.300 -0.044 0.000 1.167 136 I CB 1.467 39.425 38.000 -0.069 0.000 1.320 136 I HN 0.239 nan 8.210 nan 0.000 0.458 137 V N 7.300 127.180 119.914 -0.057 0.000 2.383 137 V HA 0.407 4.527 4.120 -0.001 0.000 0.275 137 V C 0.274 176.227 176.094 -0.234 0.000 1.036 137 V CA -0.569 61.580 62.300 -0.253 0.000 0.889 137 V CB 1.024 32.743 31.823 -0.173 0.000 0.985 137 V HN 0.653 nan 8.190 nan 0.000 0.459 138 R N 4.435 124.723 120.500 -0.354 0.000 2.514 138 R HA 0.719 5.058 4.340 -0.001 0.000 0.301 138 R C -1.239 174.756 176.300 -0.507 0.000 0.962 138 R CA -0.582 55.224 56.100 -0.490 0.000 0.882 138 R CB 1.935 31.994 30.300 -0.402 0.000 1.143 138 R HN 0.834 nan 8.270 nan 0.000 0.452 139 Y N -1.872 118.009 120.300 -0.699 0.000 2.656 139 Y HA 0.572 5.122 4.550 -0.001 0.000 0.334 139 Y C -1.023 174.605 175.900 -0.453 0.000 1.179 139 Y CA -1.188 56.439 58.100 -0.787 0.000 1.050 139 Y CB 1.300 38.772 38.460 -1.648 0.000 1.308 139 Y HN 0.592 nan 8.280 nan 0.000 0.456 140 T N -0.847 113.596 114.554 -0.185 0.000 2.930 140 T HA 0.862 5.212 4.350 -0.001 0.000 0.290 140 T C -0.807 173.939 174.700 0.077 0.000 1.052 140 T CA -0.904 61.118 62.100 -0.130 0.000 1.017 140 T CB 1.734 70.504 68.868 -0.163 0.000 1.137 140 T HN 0.740 nan 8.240 nan 0.000 0.511 141 S N 0.218 115.955 115.700 0.061 0.000 2.536 141 S HA 0.643 5.112 4.470 -0.001 0.000 0.287 141 S C -0.502 174.082 174.600 -0.027 0.000 1.101 141 S CA -0.777 57.484 58.200 0.101 0.000 0.950 141 S CB 1.899 65.249 63.200 0.249 0.000 1.056 141 S HN 0.869 nan 8.310 nan 0.000 0.481 142 T N 2.700 117.241 114.554 -0.020 0.000 2.856 142 T HA 0.421 4.770 4.350 -0.001 0.000 0.292 142 T C 0.214 174.870 174.700 -0.073 0.000 0.980 142 T CA -0.209 61.857 62.100 -0.057 0.000 1.091 142 T CB 0.092 68.943 68.868 -0.029 0.000 0.936 142 T HN 0.400 nan 8.240 nan 0.000 0.503 143 I N 3.954 124.448 120.570 -0.125 0.000 2.416 143 I HA 0.174 4.343 4.170 -0.001 0.000 0.288 143 I C 1.506 177.615 176.117 -0.013 0.000 1.051 143 I CA -0.567 60.660 61.300 -0.122 0.000 1.375 143 I CB 0.824 38.709 38.000 -0.191 0.000 1.407 143 I HN 0.708 nan 8.210 nan 0.000 0.516 144 T N 1.020 115.602 114.554 0.047 0.000 2.788 144 T HA 0.121 4.470 4.350 -0.001 0.000 0.280 144 T C 0.986 175.729 174.700 0.071 0.000 0.984 144 T CA -0.526 61.611 62.100 0.061 0.000 0.972 144 T CB 1.494 70.411 68.868 0.082 0.000 1.039 144 T HN 0.626 nan 8.240 nan 0.000 0.530 145 E N 0.882 121.127 120.200 0.074 0.000 2.058 145 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 145 E C 2.249 178.950 176.600 0.168 0.000 0.997 145 E CA 2.009 58.467 56.400 0.097 0.000 0.801 145 E CB -1.045 28.724 29.700 0.114 0.000 0.746 145 E HN 0.785 nan 8.360 nan 0.000 0.450 146 A N 0.151 123.079 122.820 0.180 0.000 1.933 146 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 146 A C 2.492 180.197 177.584 0.202 0.000 1.175 146 A CA 1.707 53.878 52.037 0.222 0.000 0.628 146 A CB -1.309 17.779 19.000 0.147 0.000 0.814 146 A HN 0.424 nan 8.150 nan 0.000 0.444 147 G N -1.166 107.748 108.800 0.192 0.000 2.432 147 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.219 147 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.219 147 G C 1.473 176.519 174.900 0.242 0.000 1.135 147 G CA 0.866 46.150 45.100 0.306 0.000 0.767 147 G HN 0.460 nan 8.290 nan 0.000 0.550 148 Q N 0.208 120.039 119.800 0.051 0.000 2.234 148 Q HA -0.095 4.245 4.340 -0.001 0.000 0.206 148 Q C 1.629 177.439 176.000 -0.317 0.000 0.980 148 Q CA 0.929 56.644 55.803 -0.147 0.000 0.869 148 Q CB -0.215 28.308 28.738 -0.359 0.000 0.912 148 Q HN 0.661 nan 8.270 nan 0.000 0.436 149 H N -0.473 118.627 119.070 0.050 0.000 2.529 149 H HA 0.232 4.788 4.556 -0.001 0.000 0.277 149 H C 0.198 175.501 175.328 -0.042 0.000 1.004 149 H CA -0.061 55.991 56.048 0.006 0.000 1.167 149 H CB 0.525 30.296 29.762 0.015 0.000 1.445 149 H HN 0.298 nan 8.280 nan 0.000 0.554 150 Q N -0.111 119.663 119.800 -0.044 0.000 2.306 150 Q HA 0.411 4.750 4.340 -0.001 0.000 0.241 150 Q C 0.914 176.775 176.000 -0.232 0.000 0.948 150 Q CA -0.157 55.557 55.803 -0.148 0.000 0.886 150 Q CB 1.661 30.244 28.738 -0.258 0.000 1.227 150 Q HN 0.196 nan 8.270 nan 0.000 0.457 151 A N 1.475 124.191 122.820 -0.173 0.000 1.968 151 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 151 A C 0.883 178.334 177.584 -0.222 0.000 1.169 151 A CA 1.635 53.583 52.037 -0.148 0.000 0.638 151 A CB 0.031 18.984 19.000 -0.079 0.000 0.812 151 A HN 0.784 nan 8.150 nan 0.000 0.446 152 T N -4.928 109.440 114.554 -0.310 0.000 2.816 152 T HA 0.649 4.999 4.350 -0.001 0.000 0.299 152 T C -0.982 173.422 174.700 -0.493 0.000 1.230 152 T CA -0.761 61.148 62.100 -0.317 0.000 1.007 152 T CB 1.072 69.891 68.868 -0.081 0.000 1.289 152 T HN 0.069 nan 8.240 nan 0.000 0.508 153 F N 0.555 120.579 119.950 0.123 0.000 2.495 153 F HA 0.646 5.172 4.527 -0.001 0.000 0.327 153 F C 0.506 176.520 175.800 0.357 0.000 1.103 153 F CA -0.771 57.359 58.000 0.217 0.000 0.949 153 F CB 2.171 41.292 39.000 0.201 0.000 1.142 153 F HN 0.634 nan 8.300 nan 0.000 0.457 154 E N 1.508 122.016 120.200 0.513 0.000 2.299 154 E HA 0.414 4.764 4.350 -0.001 0.000 0.265 154 E C -1.367 175.342 176.600 0.181 0.000 0.911 154 E CA -1.279 55.347 56.400 0.377 0.000 0.789 154 E CB 3.033 32.850 29.700 0.196 0.000 1.246 154 E HN 0.567 nan 8.360 nan 0.000 0.427 155 N N 0.349 119.025 118.700 -0.039 0.000 2.406 155 N HA 0.230 4.970 4.740 -0.001 0.000 0.283 155 N C -1.676 173.788 175.510 -0.076 0.000 1.074 155 N CA -0.228 52.656 53.050 -0.276 0.000 0.916 155 N CB 1.621 39.543 38.487 -0.941 0.000 1.639 155 N HN 0.295 nan 8.380 nan 0.000 0.485 156 S N 1.633 117.300 115.700 -0.056 0.000 2.578 156 S HA 0.652 5.122 4.470 -0.001 0.000 0.301 156 S C -1.393 173.207 174.600 0.001 0.000 1.091 156 S CA -0.503 57.662 58.200 -0.058 0.000 1.032 156 S CB 1.019 64.171 63.200 -0.078 0.000 1.064 156 S HN 0.556 nan 8.310 nan 0.000 0.508 157 Y N -0.718 119.576 120.300 -0.010 0.000 2.625 157 Y HA 0.799 5.349 4.550 -0.001 0.000 0.338 157 Y C -1.660 174.231 175.900 -0.015 0.000 1.123 157 Y CA -1.363 56.716 58.100 -0.035 0.000 1.046 157 Y CB 1.160 39.639 38.460 0.032 0.000 1.299 157 Y HN 0.516 nan 8.280 nan 0.000 0.464 158 D N 2.030 122.529 120.400 0.166 0.000 2.686 158 D HA 0.462 5.101 4.640 -0.001 0.000 0.249 158 D C -1.797 174.578 176.300 0.125 0.000 1.260 158 D CA -0.191 53.871 54.000 0.103 0.000 0.910 158 D CB 1.607 42.413 40.800 0.011 0.000 1.323 158 D HN 0.884 nan 8.370 nan 0.000 0.561 159 I N 3.100 123.771 120.570 0.170 0.000 2.509 159 I HA 0.486 4.656 4.170 -0.001 0.000 0.293 159 I C -1.297 174.898 176.117 0.130 0.000 1.020 159 I CA -0.718 60.632 61.300 0.082 0.000 1.088 159 I CB 1.323 39.275 38.000 -0.079 0.000 1.267 159 I HN 0.257 nan 8.210 nan 0.000 0.430 160 N N 7.217 125.983 118.700 0.110 0.000 2.342 160 N HA 0.505 5.244 4.740 -0.001 0.000 0.293 160 N C -1.722 173.878 175.510 0.150 0.000 1.026 160 N CA -0.199 52.880 53.050 0.047 0.000 0.857 160 N CB 2.051 40.545 38.487 0.013 0.000 1.256 160 N HN 0.577 nan 8.380 nan 0.000 0.484 161 Y N -0.764 119.507 120.300 -0.048 0.000 2.713 161 Y HA 0.473 5.022 4.550 -0.001 0.000 0.335 161 Y C -1.506 174.290 175.900 -0.173 0.000 1.222 161 Y CA -1.054 56.979 58.100 -0.112 0.000 1.061 161 Y CB 1.363 39.698 38.460 -0.209 0.000 1.314 161 Y HN 0.362 nan 8.280 nan 0.000 0.453 162 Q N 2.078 121.876 119.800 -0.003 0.000 2.268 162 Q HA 0.631 4.971 4.340 -0.001 0.000 0.266 162 Q C -2.079 173.897 176.000 -0.039 0.000 1.006 162 Q CA -0.659 55.096 55.803 -0.079 0.000 0.824 162 Q CB 2.205 30.904 28.738 -0.064 0.000 1.306 162 Q HN 0.872 nan 8.270 nan 0.000 0.424 163 L N 1.856 123.050 121.223 -0.049 0.000 2.416 163 L HA 0.498 4.838 4.340 -0.001 0.000 0.263 163 L C 0.332 177.192 176.870 -0.016 0.000 1.065 163 L CA -1.040 53.779 54.840 -0.035 0.000 0.798 163 L CB 0.995 43.045 42.059 -0.016 0.000 1.267 163 L HN 0.681 nan 8.230 nan 0.000 0.467 164 N N 0.546 119.245 118.700 -0.002 0.000 2.454 164 N HA 0.005 4.744 4.740 -0.001 0.000 0.254 164 N C 0.663 176.183 175.510 0.018 0.000 1.228 164 N CA 0.930 53.987 53.050 0.013 0.000 0.900 164 N CB 0.102 38.610 38.487 0.034 0.000 1.089 164 N HN 0.789 nan 8.380 nan 0.000 0.449 165 N N 1.071 119.780 118.700 0.016 0.000 2.708 165 N HA -0.237 4.503 4.740 -0.001 0.000 0.249 165 N C -0.574 174.940 175.510 0.006 0.000 1.097 165 N CA 1.564 54.622 53.050 0.014 0.000 0.710 165 N CB -1.689 36.812 38.487 0.024 0.000 1.032 165 N HN 0.647 nan 8.380 nan 0.000 0.551 166 Q N -2.003 117.794 119.800 -0.005 0.000 2.456 166 Q HA 0.593 4.933 4.340 -0.001 0.000 0.284 166 Q C -0.316 175.663 176.000 -0.036 0.000 1.061 166 Q CA -0.081 55.711 55.803 -0.017 0.000 0.799 166 Q CB 1.770 30.497 28.738 -0.018 0.000 1.445 166 Q HN 0.729 nan 8.270 nan 0.000 0.411 167 D N 0.304 120.677 120.400 -0.045 0.000 2.329 167 D HA 0.592 5.232 4.640 -0.001 0.000 0.246 167 D C 0.120 176.360 176.300 -0.100 0.000 1.111 167 D CA 0.146 54.111 54.000 -0.059 0.000 0.941 167 D CB 0.825 41.594 40.800 -0.050 0.000 1.169 167 D HN 0.650 nan 8.370 nan 0.000 0.441 168 A N 0.729 123.485 122.820 -0.107 0.000 2.520 168 A HA 0.513 4.832 4.320 -0.001 0.000 0.235 168 A C 0.668 178.109 177.584 -0.238 0.000 1.065 168 A CA 0.407 52.346 52.037 -0.164 0.000 0.764 168 A CB -0.048 18.882 19.000 -0.118 0.000 1.002 168 A HN 0.629 nan 8.150 nan 0.000 0.502 169 T N 2.772 117.067 114.554 -0.431 0.000 2.856 169 T HA 0.495 4.845 4.350 -0.001 0.000 0.283 169 T C -0.333 174.097 174.700 -0.449 0.000 1.008 169 T CA -0.676 61.106 62.100 -0.529 0.000 0.997 169 T CB 0.921 69.198 68.868 -0.985 0.000 0.992 169 T HN 0.702 nan 8.240 nan 0.000 0.454 170 N N 2.497 121.058 118.700 -0.232 0.000 2.480 170 N HA 0.220 4.960 4.740 -0.001 0.000 0.289 170 N C -1.330 174.174 175.510 -0.010 0.000 1.073 170 N CA -0.315 52.675 53.050 -0.100 0.000 0.885 170 N CB 1.776 40.225 38.487 -0.064 0.000 1.421 170 N HN 0.617 nan 8.380 nan 0.000 0.503 171 E N 2.020 122.276 120.200 0.093 0.000 2.256 171 E HA 0.470 4.819 4.350 -0.001 0.000 0.267 171 E C -0.944 175.750 176.600 0.157 0.000 0.892 171 E CA -0.692 55.812 56.400 0.174 0.000 0.775 171 E CB 2.371 32.282 29.700 0.351 0.000 1.207 171 E HN 0.373 nan 8.360 nan 0.000 0.420 172 K N 1.957 122.384 120.400 0.046 0.000 2.422 172 K HA 0.532 4.851 4.320 -0.001 0.000 0.251 172 K C -0.881 175.566 176.600 -0.255 0.000 0.933 172 K CA -0.914 55.296 56.287 -0.128 0.000 0.798 172 K CB 1.862 34.309 32.500 -0.087 0.000 1.238 172 K HN 0.313 nan 8.250 nan 0.000 0.428 173 N N 0.064 118.389 118.700 -0.624 0.000 3.185 173 N HA 0.346 5.086 4.740 -0.001 0.000 0.238 173 N C -1.843 173.388 175.510 -0.464 0.000 1.451 173 N CA -0.379 52.402 53.050 -0.449 0.000 0.888 173 N CB 2.559 40.904 38.487 -0.237 0.000 1.413 173 N HN 0.468 nan 8.380 nan 0.000 0.511 174 T N 0.632 115.099 114.554 -0.145 0.000 2.881 174 T HA 0.501 4.851 4.350 -0.001 0.000 0.291 174 T C -0.747 174.020 174.700 0.113 0.000 0.990 174 T CA -0.359 61.728 62.100 -0.023 0.000 0.976 174 T CB 1.010 69.875 68.868 -0.004 0.000 0.970 174 T HN 0.309 nan 8.240 nan 0.000 0.438 175 S N 3.285 119.112 115.700 0.211 0.000 2.565 175 S HA 0.535 5.005 4.470 -0.001 0.000 0.290 175 S C -0.420 174.398 174.600 0.363 0.000 1.150 175 S CA -0.962 57.425 58.200 0.312 0.000 1.058 175 S CB 1.185 64.649 63.200 0.439 0.000 1.032 175 S HN 0.540 nan 8.310 nan 0.000 0.510 176 Q N 1.265 121.253 119.800 0.314 0.000 2.377 176 Q HA 0.589 4.929 4.340 -0.001 0.000 0.271 176 Q C -1.318 174.820 176.000 0.229 0.000 1.077 176 Q CA -0.683 55.291 55.803 0.285 0.000 0.820 176 Q CB 2.414 31.250 28.738 0.163 0.000 1.347 176 Q HN 0.442 nan 8.270 nan 0.000 0.444 177 V N 2.069 122.104 119.914 0.201 0.000 2.483 177 V HA 0.292 4.412 4.120 -0.001 0.000 0.297 177 V C -0.119 176.024 176.094 0.082 0.000 1.027 177 V CA -0.852 61.498 62.300 0.083 0.000 0.855 177 V CB 1.911 33.707 31.823 -0.044 0.000 0.995 177 V HN 0.587 nan 8.190 nan 0.000 0.424 178 K N 3.648 124.070 120.400 0.037 0.000 2.368 178 K HA 0.228 4.548 4.320 -0.001 0.000 0.282 178 K C -0.149 176.455 176.600 0.006 0.000 1.035 178 K CA -0.027 56.262 56.287 0.003 0.000 0.973 178 K CB 0.524 33.024 32.500 0.000 0.000 0.957 178 K HN 0.748 nan 8.250 nan 0.000 0.474 179 N N 0.000 118.661 118.700 -0.064 0.000 1.763 179 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 179 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 179 N CB 0.000 38.331 38.487 -0.260 0.000 1.341 179 N HN 0.000 nan 8.380 nan 0.000 0.667