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 3e6q_1_F DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXPH LVIEATANLR LETSPGELLE QANAALFASG QFGEADIKSR DATA SEQUENCE FVTLEAYRQG TAAVERAYLH ACLSILDGRD AATRQALGES LCEVLAGAVA DATA SEQUENCE GGGEEGVQVS VEVREXERAS YAKRVVAR 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.588 176.600 -0.019 0.000 1.382 -6 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 -6 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 -5 N N 1.903 120.609 118.700 0.011 0.000 2.469 -5 N HA 0.210 4.950 4.740 -0.000 0.000 0.239 -5 N C 0.332 175.848 175.510 0.010 0.000 1.053 -5 N CA -0.062 52.990 53.050 0.004 0.000 0.937 -5 N CB 0.883 39.404 38.487 0.056 0.000 1.163 -5 N HN 0.306 nan 8.380 nan 0.000 0.509 -4 L N 3.167 124.279 121.223 -0.184 0.000 2.376 -4 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 -4 L C 0.810 177.615 176.870 -0.108 0.000 1.133 -4 L CA 0.717 55.447 54.840 -0.183 0.000 0.816 -4 L CB -0.239 41.648 42.059 -0.286 0.000 0.933 -4 L HN 0.536 nan 8.230 nan 0.000 0.449 -3 Y N -1.730 118.647 120.300 0.128 0.000 2.517 -3 Y HA 0.015 4.565 4.550 -0.000 0.000 0.281 -3 Y C 0.936 176.955 175.900 0.199 0.000 1.125 -3 Y CA -1.128 57.054 58.100 0.137 0.000 1.283 -3 Y CB -0.445 38.091 38.460 0.127 0.000 1.042 -3 Y HN -0.029 nan 8.280 nan 0.000 0.547 -2 F N 2.641 122.691 119.950 0.167 0.000 2.502 -2 F HA 0.141 4.668 4.527 -0.000 0.000 0.371 -2 F C 0.842 176.717 175.800 0.124 0.000 1.083 -2 F CA -0.366 57.713 58.000 0.131 0.000 1.174 -2 F CB 0.569 39.621 39.000 0.088 0.000 1.096 -2 F HN 0.121 nan 8.300 nan 0.000 0.545 -1 Q N 4.394 124.116 119.800 -0.130 0.000 2.280 -1 Q HA 0.292 4.632 4.340 -0.000 0.000 0.244 -1 Q C 1.117 176.935 176.000 -0.303 0.000 0.847 -1 Q CA 0.143 55.812 55.803 -0.223 0.000 0.945 -1 Q CB 0.649 29.380 28.738 -0.012 0.000 1.115 -1 Q HN 1.016 nan 8.270 nan 0.000 0.513 3 H N 0.678 119.675 119.070 -0.122 0.000 2.459 3 H HA 0.574 5.130 4.556 -0.000 0.000 0.332 3 H C -0.763 174.520 175.328 -0.076 0.000 1.094 3 H CA -0.517 55.492 56.048 -0.065 0.000 1.224 3 H CB 2.642 32.396 29.762 -0.014 0.000 1.449 3 H HN 0.280 nan 8.280 nan 0.000 0.484 4 L N 4.112 125.363 121.223 0.046 0.000 2.376 4 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 4 L C -1.366 175.514 176.870 0.017 0.000 0.987 4 L CA -0.626 54.216 54.840 0.003 0.000 0.828 4 L CB 1.520 43.562 42.059 -0.029 0.000 1.249 4 L HN 0.286 nan 8.230 nan 0.000 0.409 5 V N 6.690 126.597 119.914 -0.011 0.000 2.409 5 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 5 V C -0.003 176.041 176.094 -0.083 0.000 1.020 5 V CA -0.380 61.904 62.300 -0.025 0.000 0.848 5 V CB 1.472 33.286 31.823 -0.015 0.000 0.990 5 V HN 0.612 nan 8.190 nan 0.000 0.430 6 I N 4.389 124.895 120.570 -0.106 0.000 2.378 6 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 6 I C -0.025 175.848 176.117 -0.407 0.000 0.992 6 I CA -0.373 60.806 61.300 -0.202 0.000 1.154 6 I CB 1.697 39.633 38.000 -0.106 0.000 1.315 6 I HN 0.602 nan 8.210 nan 0.000 0.448 7 E N 5.201 125.214 120.200 -0.310 0.000 2.187 7 E HA 0.748 5.098 4.350 -0.000 0.000 0.268 7 E C -0.977 175.413 176.600 -0.349 0.000 0.896 7 E CA -0.787 55.419 56.400 -0.323 0.000 0.766 7 E CB 2.444 32.108 29.700 -0.061 0.000 1.142 7 E HN 0.678 nan 8.360 nan 0.000 0.408 8 A N 2.016 124.549 122.820 -0.479 0.000 2.374 8 A HA 0.491 4.811 4.320 -0.000 0.000 0.305 8 A C -0.060 177.273 177.584 -0.418 0.000 1.053 8 A CA -0.903 50.918 52.037 -0.360 0.000 0.726 8 A CB 1.069 19.964 19.000 -0.176 0.000 1.229 8 A HN 0.616 nan 8.150 nan 0.000 0.431 9 T N 0.073 114.233 114.554 -0.656 0.000 2.932 9 T HA 0.396 4.746 4.350 -0.000 0.000 0.312 9 T C 1.305 175.702 174.700 -0.505 0.000 1.071 9 T CA 0.173 61.700 62.100 -0.954 0.000 1.128 9 T CB 1.107 69.027 68.868 -1.579 0.000 0.984 9 T HN 1.498 nan 8.240 nan 0.000 0.549 10 A N 2.703 125.314 122.820 -0.348 0.000 2.121 10 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 10 A C 2.150 179.722 177.584 -0.020 0.000 1.154 10 A CA 1.180 53.187 52.037 -0.051 0.000 0.679 10 A CB -0.789 18.268 19.000 0.094 0.000 0.795 10 A HN 0.965 nan 8.150 nan 0.000 0.458 11 N N -0.434 118.233 118.700 -0.054 0.000 2.412 11 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 11 N C 0.258 175.747 175.510 -0.034 0.000 1.101 11 N CA -0.143 52.907 53.050 0.000 0.000 0.881 11 N CB -0.582 37.952 38.487 0.077 0.000 0.969 11 N HN 0.329 nan 8.380 nan 0.000 0.459 12 L N 1.758 122.931 121.223 -0.083 0.000 2.453 12 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 12 L C -0.017 176.850 176.870 -0.005 0.000 1.182 12 L CA 0.035 54.847 54.840 -0.048 0.000 0.858 12 L CB 0.404 42.424 42.059 -0.065 0.000 1.120 12 L HN 0.069 nan 8.230 nan 0.000 0.474 13 R N 5.805 126.307 120.500 0.004 0.000 2.393 13 R HA 0.612 4.952 4.340 -0.000 0.000 0.310 13 R C -1.083 175.224 176.300 0.012 0.000 0.968 13 R CA -0.749 55.355 56.100 0.008 0.000 0.867 13 R CB 1.208 31.512 30.300 0.007 0.000 1.124 13 R HN 0.603 nan 8.270 nan 0.000 0.450 14 L N 1.436 122.663 121.223 0.007 0.000 2.313 14 L HA 0.325 4.665 4.340 -0.000 0.000 0.268 14 L C 1.232 178.100 176.870 -0.004 0.000 1.010 14 L CA -0.782 54.062 54.840 0.007 0.000 0.814 14 L CB 1.540 43.600 42.059 0.001 0.000 1.304 14 L HN 0.544 nan 8.230 nan 0.000 0.441 15 E N 0.166 120.365 120.200 -0.002 0.000 2.358 15 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 15 E C 0.390 176.980 176.600 -0.015 0.000 1.010 15 E CA 0.550 56.947 56.400 -0.005 0.000 0.856 15 E CB 0.264 29.964 29.700 0.001 0.000 0.795 15 E HN 0.801 nan 8.360 nan 0.000 0.504 16 T N -2.408 112.130 114.554 -0.027 0.000 2.778 16 T HA 0.394 4.744 4.350 -0.000 0.000 0.293 16 T C 0.128 174.784 174.700 -0.073 0.000 1.144 16 T CA -0.735 61.340 62.100 -0.042 0.000 1.010 16 T CB 1.670 70.515 68.868 -0.038 0.000 1.325 16 T HN -0.036 nan 8.240 nan 0.000 0.515 17 S N 0.320 115.966 115.700 -0.091 0.000 2.593 17 S HA 0.326 4.796 4.470 -0.000 0.000 0.269 17 S C -1.837 172.625 174.600 -0.230 0.000 1.334 17 S CA -0.836 57.280 58.200 -0.140 0.000 1.015 17 S CB 0.203 63.331 63.200 -0.121 0.000 0.912 17 S HN 0.565 nan 8.310 nan 0.000 0.541 18 P HA -0.026 nan 4.420 nan 0.000 0.216 18 P C 1.728 178.769 177.300 -0.433 0.000 1.150 18 P CA 1.671 64.306 63.100 -0.776 0.000 0.843 18 P CB -0.458 30.415 31.700 -1.378 0.000 0.787 19 G N -0.047 108.591 108.800 -0.271 0.000 2.418 19 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 19 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 19 G C 1.541 176.383 174.900 -0.097 0.000 1.158 19 G CA 0.613 45.627 45.100 -0.143 0.000 0.771 19 G HN 0.198 nan 8.290 nan 0.000 0.545 20 E N 0.003 120.145 120.200 -0.097 0.000 2.106 20 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 20 E C 2.487 179.061 176.600 -0.043 0.000 0.984 20 E CA 0.408 56.773 56.400 -0.059 0.000 0.806 20 E CB -0.370 29.298 29.700 -0.054 0.000 0.750 20 E HN 0.370 nan 8.360 nan 0.000 0.458 21 L N 0.944 122.129 121.223 -0.063 0.000 2.046 21 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 21 L C 2.239 179.120 176.870 0.018 0.000 1.077 21 L CA 1.381 56.211 54.840 -0.015 0.000 0.747 21 L CB -0.625 41.429 42.059 -0.007 0.000 0.896 21 L HN 0.070 nan 8.230 nan 0.000 0.432 22 L N -0.729 120.499 121.223 0.009 0.000 2.042 22 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 22 L C 2.525 179.404 176.870 0.016 0.000 1.076 22 L CA 1.619 56.480 54.840 0.034 0.000 0.749 22 L CB -0.610 41.468 42.059 0.032 0.000 0.893 22 L HN 0.363 nan 8.230 nan 0.000 0.432 23 E N -0.360 119.839 120.200 -0.001 0.000 2.077 23 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 23 E C 2.242 178.852 176.600 0.017 0.000 0.989 23 E CA 1.251 57.652 56.400 0.000 0.000 0.800 23 E CB -0.108 29.586 29.700 -0.009 0.000 0.746 23 E HN 0.582 nan 8.360 nan 0.000 0.452 24 Q N 0.318 120.129 119.800 0.019 0.000 2.046 24 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 24 Q C 2.312 178.337 176.000 0.042 0.000 0.975 24 Q CA 1.258 57.079 55.803 0.029 0.000 0.836 24 Q CB -0.200 28.553 28.738 0.024 0.000 0.896 24 Q HN 0.233 nan 8.270 nan 0.000 0.428 25 A N 1.675 124.519 122.820 0.040 0.000 1.883 25 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 25 A C 1.785 179.398 177.584 0.050 0.000 1.186 25 A CA 1.843 53.907 52.037 0.044 0.000 0.624 25 A CB -0.598 18.426 19.000 0.041 0.000 0.822 25 A HN 0.286 nan 8.150 nan 0.000 0.444 26 N N 0.417 119.140 118.700 0.038 0.000 2.120 26 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 26 N C 1.853 177.423 175.510 0.101 0.000 1.024 26 N CA 1.614 54.687 53.050 0.039 0.000 0.852 26 N CB -0.637 37.848 38.487 -0.004 0.000 1.003 26 N HN 0.467 nan 8.380 nan 0.000 0.424 27 A N 0.853 123.731 122.820 0.096 0.000 1.892 27 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 27 A C 2.328 180.005 177.584 0.155 0.000 1.188 27 A CA 2.190 54.314 52.037 0.144 0.000 0.631 27 A CB -1.063 17.994 19.000 0.095 0.000 0.822 27 A HN 0.329 nan 8.150 nan 0.000 0.447 28 A N -0.512 122.374 122.820 0.110 0.000 1.902 28 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 28 A C 2.197 179.863 177.584 0.136 0.000 1.181 28 A CA 1.502 53.597 52.037 0.097 0.000 0.623 28 A CB -0.583 18.459 19.000 0.070 0.000 0.818 28 A HN 0.479 nan 8.150 nan 0.000 0.443 29 L N -2.197 119.132 121.223 0.176 0.000 2.017 29 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 29 L C 2.475 179.592 176.870 0.411 0.000 1.073 29 L CA 1.449 56.458 54.840 0.282 0.000 0.745 29 L CB -0.523 41.651 42.059 0.191 0.000 0.894 29 L HN 0.455 nan 8.230 nan 0.000 0.432 30 F N 0.961 121.009 119.950 0.163 0.000 2.171 30 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 30 F C 2.407 178.248 175.800 0.068 0.000 1.090 30 F CA 0.885 58.967 58.000 0.136 0.000 1.293 30 F CB -0.461 38.586 39.000 0.078 0.000 1.013 30 F HN 0.002 nan 8.300 nan 0.000 0.486 31 A N -0.418 122.423 122.820 0.035 0.000 2.070 31 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 31 A C 2.340 179.858 177.584 -0.109 0.000 1.159 31 A CA 1.721 53.705 52.037 -0.090 0.000 0.656 31 A CB -1.308 17.685 19.000 -0.012 0.000 0.800 31 A HN 0.494 nan 8.150 nan 0.000 0.453 32 S N -1.245 114.421 115.700 -0.057 0.000 2.442 32 S HA 0.202 4.672 4.470 -0.000 0.000 0.236 32 S C 1.654 176.139 174.600 -0.193 0.000 1.007 32 S CA 1.356 59.495 58.200 -0.102 0.000 0.965 32 S CB -0.813 62.340 63.200 -0.079 0.000 0.773 32 S HN 1.984 nan 8.310 nan 0.000 0.504 33 G N 0.654 109.309 108.800 -0.242 0.000 2.155 33 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 33 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 33 G C 0.747 175.470 174.900 -0.296 0.000 0.983 33 G CA 0.531 45.471 45.100 -0.266 0.000 0.676 33 G HN 0.540 nan 8.290 nan 0.000 0.528 34 Q N -1.316 118.186 119.800 -0.497 0.000 2.402 34 Q HA 0.343 4.683 4.340 -0.000 0.000 0.206 34 Q C 0.322 175.885 176.000 -0.728 0.000 0.919 34 Q CA 0.794 56.130 55.803 -0.779 0.000 0.923 34 Q CB 0.376 28.324 28.738 -1.317 0.000 1.048 34 Q HN 0.614 nan 8.270 nan 0.000 0.515 35 F N -0.774 119.220 119.950 0.072 0.000 2.588 35 F HA 0.604 5.131 4.527 -0.000 0.000 0.310 35 F C 0.800 176.718 175.800 0.197 0.000 1.082 35 F CA -1.684 56.386 58.000 0.115 0.000 0.929 35 F CB 0.905 39.973 39.000 0.113 0.000 1.254 35 F HN -0.206 nan 8.300 nan 0.000 0.455 36 G N 0.360 109.364 108.800 0.341 0.000 2.483 36 G HA2 0.353 4.313 3.960 -0.000 0.000 0.248 36 G HA3 0.353 4.313 3.960 -0.000 0.000 0.248 36 G C 0.565 175.566 174.900 0.168 0.000 1.248 36 G CA -0.355 44.896 45.100 0.252 0.000 0.838 36 G HN 0.854 nan 8.290 nan 0.000 0.566 37 E N 1.525 121.683 120.200 -0.071 0.000 2.150 37 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 37 E C 2.258 178.714 176.600 -0.240 0.000 0.985 37 E CA 1.382 57.468 56.400 -0.524 0.000 0.814 37 E CB -0.239 28.693 29.700 -1.280 0.000 0.752 37 E HN 0.414 nan 8.360 nan 0.000 0.466 38 A N 0.788 123.540 122.820 -0.113 0.000 2.121 38 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 38 A C 1.405 178.982 177.584 -0.011 0.000 1.154 38 A CA 1.403 53.404 52.037 -0.059 0.000 0.679 38 A CB -0.359 18.627 19.000 -0.023 0.000 0.795 38 A HN 0.161 nan 8.150 nan 0.000 0.458 39 D N -0.380 120.033 120.400 0.022 0.000 2.323 39 D HA 0.091 4.731 4.640 -0.000 0.000 0.209 39 D C 0.311 176.542 176.300 -0.115 0.000 0.973 39 D CA 0.364 54.380 54.000 0.027 0.000 0.874 39 D CB -0.015 40.838 40.800 0.088 0.000 0.930 39 D HN 0.448 nan 8.370 nan 0.000 0.521 40 I N 1.619 122.108 120.570 -0.135 0.000 2.347 40 I HA 0.072 4.242 4.170 -0.000 0.000 0.294 40 I C 0.216 176.241 176.117 -0.154 0.000 1.090 40 I CA 0.119 61.298 61.300 -0.202 0.000 1.314 40 I CB 0.356 38.262 38.000 -0.157 0.000 1.423 40 I HN -0.457 nan 8.210 nan 0.000 0.503 41 K N 5.203 125.494 120.400 -0.181 0.000 2.483 41 K HA 0.532 4.852 4.320 -0.000 0.000 0.256 41 K C -0.909 175.676 176.600 -0.024 0.000 0.961 41 K CA -0.412 55.820 56.287 -0.092 0.000 0.873 41 K CB 1.828 34.268 32.500 -0.100 0.000 1.107 41 K HN 0.456 nan 8.250 nan 0.000 0.432 42 S N 2.612 118.315 115.700 0.004 0.000 2.566 42 S HA 0.599 5.068 4.470 -0.000 0.000 0.298 42 S C -0.938 173.698 174.600 0.059 0.000 1.083 42 S CA -1.112 57.105 58.200 0.029 0.000 0.978 42 S CB 1.517 64.726 63.200 0.015 0.000 1.073 42 S HN 0.618 nan 8.310 nan 0.000 0.491 43 R N 0.737 121.282 120.500 0.076 0.000 2.668 43 R HA 0.562 4.902 4.340 -0.000 0.000 0.272 43 R C -2.104 174.276 176.300 0.135 0.000 1.019 43 R CA -0.707 55.453 56.100 0.100 0.000 0.894 43 R CB 0.672 31.018 30.300 0.077 0.000 1.228 43 R HN 0.599 nan 8.270 nan 0.000 0.460 44 F N 1.319 121.270 119.950 0.001 0.000 2.507 44 F HA 0.585 5.112 4.527 -0.000 0.000 0.325 44 F C -1.202 174.597 175.800 -0.002 0.000 1.116 44 F CA -0.784 57.214 58.000 -0.004 0.000 0.930 44 F CB 1.943 40.938 39.000 -0.010 0.000 1.146 44 F HN 0.270 nan 8.300 nan 0.000 0.447 45 V N 4.642 124.388 119.914 -0.279 0.000 2.444 45 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 45 V C -0.300 175.652 176.094 -0.238 0.000 1.022 45 V CA -0.706 61.516 62.300 -0.131 0.000 0.850 45 V CB 1.730 33.492 31.823 -0.102 0.000 0.992 45 V HN 0.810 nan 8.190 nan 0.000 0.426 46 T N 6.619 121.172 114.554 -0.002 0.000 2.780 46 T HA 0.522 4.872 4.350 -0.000 0.000 0.294 46 T C -0.081 174.602 174.700 -0.030 0.000 0.949 46 T CA -0.159 61.946 62.100 0.007 0.000 1.074 46 T CB 0.439 69.385 68.868 0.131 0.000 0.910 46 T HN 0.365 nan 8.240 nan 0.000 0.501 47 L N 3.890 125.057 121.223 -0.094 0.000 2.260 47 L HA 0.329 4.669 4.340 -0.000 0.000 0.289 47 L C 1.365 178.302 176.870 0.111 0.000 1.057 47 L CA -0.517 54.309 54.840 -0.024 0.000 0.811 47 L CB 0.866 42.861 42.059 -0.108 0.000 1.184 47 L HN 0.635 nan 8.230 nan 0.000 0.429 48 E N 2.482 122.772 120.200 0.149 0.000 2.340 48 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 48 E C 0.401 177.102 176.600 0.168 0.000 0.996 48 E CA 0.213 56.723 56.400 0.183 0.000 0.869 48 E CB 0.787 30.541 29.700 0.090 0.000 0.835 48 E HN 0.613 nan 8.360 nan 0.000 0.493 49 A N 1.310 124.220 122.820 0.150 0.000 2.363 49 A HA 0.533 4.853 4.320 -0.000 0.000 0.296 49 A C -1.126 176.519 177.584 0.101 0.000 1.237 49 A CA -0.695 51.353 52.037 0.020 0.000 0.773 49 A CB -0.037 18.970 19.000 0.011 0.000 1.153 49 A HN 0.170 nan 8.150 nan 0.000 0.473 50 Y N 0.131 120.438 120.300 0.012 0.000 2.571 50 Y HA 0.892 5.442 4.550 -0.000 0.000 0.341 50 Y C -0.727 175.216 175.900 0.071 0.000 1.076 50 Y CA -1.435 56.696 58.100 0.051 0.000 1.029 50 Y CB 1.347 39.799 38.460 -0.014 0.000 1.308 50 Y HN 0.456 nan 8.280 nan 0.000 0.461 51 R N 2.016 122.641 120.500 0.208 0.000 2.698 51 R HA 0.394 4.734 4.340 -0.000 0.000 0.275 51 R C -1.801 174.636 176.300 0.228 0.000 1.001 51 R CA -0.920 55.265 56.100 0.141 0.000 0.896 51 R CB 2.416 32.739 30.300 0.038 0.000 1.218 51 R HN 0.994 nan 8.270 nan 0.000 0.462 52 Q N 0.837 120.754 119.800 0.194 0.000 2.309 52 Q HA 0.474 4.814 4.340 -0.000 0.000 0.270 52 Q C 0.151 176.190 176.000 0.065 0.000 1.023 52 Q CA 0.096 55.979 55.803 0.135 0.000 0.758 52 Q CB 1.612 30.477 28.738 0.212 0.000 1.247 52 Q HN 0.836 nan 8.270 nan 0.000 0.455 53 G N 1.981 110.793 108.800 0.020 0.000 2.564 53 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.273 53 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.273 53 G C 0.458 175.367 174.900 0.014 0.000 1.242 53 G CA 0.545 45.651 45.100 0.010 0.000 0.951 53 G HN 0.957 nan 8.290 nan 0.000 0.564 54 T N -2.305 112.256 114.554 0.011 0.000 2.975 54 T HA 0.693 5.042 4.350 -0.000 0.000 0.261 54 T C 1.157 175.863 174.700 0.009 0.000 0.984 54 T CA 1.354 63.459 62.100 0.007 0.000 0.911 54 T CB 0.225 69.094 68.868 0.002 0.000 1.127 54 T HN 2.122 nan 8.240 nan 0.000 0.514 55 A N 1.072 123.900 122.820 0.014 0.000 2.386 55 A HA 0.794 5.114 4.320 -0.000 0.000 0.248 55 A C 1.735 179.329 177.584 0.016 0.000 1.082 55 A CA 0.039 52.084 52.037 0.014 0.000 0.789 55 A CB -0.040 18.971 19.000 0.017 0.000 1.025 55 A HN 0.654 nan 8.150 nan 0.000 0.490 56 A N 1.601 124.429 122.820 0.013 0.000 2.168 56 A HA 0.263 4.583 4.320 -0.000 0.000 0.215 56 A C 1.066 178.661 177.584 0.018 0.000 1.152 56 A CA 0.870 52.914 52.037 0.011 0.000 0.716 56 A CB -0.660 18.343 19.000 0.006 0.000 0.794 56 A HN 1.245 nan 8.150 nan 0.000 0.465 57 V N 1.138 121.067 119.914 0.025 0.000 2.740 57 V HA 0.074 4.194 4.120 -0.000 0.000 0.303 57 V C 0.108 176.230 176.094 0.047 0.000 1.054 57 V CA -0.445 61.874 62.300 0.032 0.000 1.106 57 V CB 0.617 32.460 31.823 0.032 0.000 0.957 57 V HN 0.628 nan 8.190 nan 0.000 0.486 58 E N 6.231 126.461 120.200 0.050 0.000 2.324 58 E HA 0.360 4.710 4.350 -0.000 0.000 0.271 58 E C -0.454 176.199 176.600 0.088 0.000 1.028 58 E CA 0.122 56.566 56.400 0.072 0.000 0.890 58 E CB 0.667 30.403 29.700 0.061 0.000 1.004 58 E HN 0.566 nan 8.360 nan 0.000 0.431 59 R N 1.242 121.820 120.500 0.131 0.000 2.771 59 R HA 0.715 5.055 4.340 -0.000 0.000 0.274 59 R C -1.227 175.160 176.300 0.145 0.000 0.987 59 R CA -0.853 55.327 56.100 0.133 0.000 0.908 59 R CB 2.084 32.474 30.300 0.149 0.000 1.213 59 R HN 0.515 nan 8.270 nan 0.000 0.468 60 A N 1.503 124.373 122.820 0.083 0.000 2.380 60 A HA 0.791 5.111 4.320 -0.000 0.000 0.315 60 A C -1.558 176.063 177.584 0.062 0.000 1.101 60 A CA -0.618 51.402 52.037 -0.028 0.000 0.771 60 A CB 1.018 19.981 19.000 -0.061 0.000 1.287 60 A HN 0.722 nan 8.150 nan 0.000 0.436 61 Y N -0.906 119.335 120.300 -0.098 0.000 2.625 61 Y HA 0.812 5.362 4.550 0.000 0.000 0.338 61 Y C -1.631 174.227 175.900 -0.070 0.000 1.123 61 Y CA -1.802 56.263 58.100 -0.060 0.000 1.046 61 Y CB 1.418 39.855 38.460 -0.038 0.000 1.299 61 Y HN 0.698 nan 8.280 nan 0.000 0.464 62 L N 2.906 124.266 121.223 0.229 0.000 2.438 62 L HA 0.599 4.939 4.340 -0.000 0.000 0.270 62 L C -1.867 175.127 176.870 0.207 0.000 0.972 62 L CA -0.363 54.551 54.840 0.123 0.000 0.831 62 L CB 1.755 43.854 42.059 0.067 0.000 1.273 62 L HN 0.999 nan 8.230 nan 0.000 0.405 63 H N 3.615 122.719 119.070 0.056 0.000 2.806 63 H HA 0.922 5.478 4.556 -0.000 0.000 0.367 63 H C -1.549 173.773 175.328 -0.010 0.000 1.136 63 H CA 0.053 56.123 56.048 0.035 0.000 1.178 63 H CB 2.049 31.846 29.762 0.059 0.000 1.718 63 H HN 0.864 nan 8.280 nan 0.000 0.540 64 A N 2.799 125.197 122.820 -0.703 0.000 2.435 64 A HA 0.581 4.901 4.320 -0.000 0.000 0.304 64 A C -1.221 175.966 177.584 -0.662 0.000 1.064 64 A CA -0.482 51.245 52.037 -0.517 0.000 0.727 64 A CB 0.981 19.846 19.000 -0.225 0.000 1.284 64 A HN 0.800 nan 8.150 nan 0.000 0.415 65 C N 3.101 122.205 119.300 -0.326 0.000 2.344 65 C HA 0.681 5.141 4.460 -0.000 0.000 0.326 65 C C -0.966 173.980 174.990 -0.074 0.000 1.201 65 C CA -0.552 58.373 59.018 -0.155 0.000 1.410 65 C CB -0.471 27.247 27.740 -0.036 0.000 2.070 65 C HN 0.931 nan 8.230 nan 0.000 0.445 66 L N 6.179 127.370 121.223 -0.053 0.000 2.264 66 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 66 L C -0.004 176.859 176.870 -0.011 0.000 1.044 66 L CA 0.816 55.637 54.840 -0.032 0.000 0.807 66 L CB 1.495 43.537 42.059 -0.027 0.000 1.192 66 L HN 0.729 nan 8.230 nan 0.000 0.425 67 S N 6.734 122.434 115.700 0.002 0.000 2.433 67 S HA 0.704 5.174 4.470 -0.000 0.000 0.310 67 S C -0.300 174.284 174.600 -0.027 0.000 1.097 67 S CA -0.557 57.647 58.200 0.007 0.000 1.103 67 S CB 0.723 63.947 63.200 0.041 0.000 0.992 67 S HN 0.634 nan 8.310 nan 0.000 0.469 68 I N 0.010 120.557 120.570 -0.038 0.000 3.002 68 I HA 0.627 4.797 4.170 -0.000 0.000 0.310 68 I C -0.919 175.142 176.117 -0.094 0.000 1.087 68 I CA -1.512 59.755 61.300 -0.056 0.000 1.017 68 I CB 1.073 39.092 38.000 0.031 0.000 1.226 68 I HN 0.361 nan 8.210 nan 0.000 0.443 69 L N 2.270 123.416 121.223 -0.128 0.000 2.439 69 L HA 0.173 4.513 4.340 -0.000 0.000 0.269 69 L C 0.058 176.892 176.870 -0.062 0.000 1.179 69 L CA -0.138 54.614 54.840 -0.147 0.000 0.828 69 L CB 0.300 42.255 42.059 -0.173 0.000 1.106 69 L HN 0.765 nan 8.230 nan 0.000 0.467 70 D N 0.574 120.942 120.400 -0.052 0.000 2.361 70 D HA 0.394 5.034 4.640 -0.000 0.000 0.239 70 D C 0.929 177.220 176.300 -0.016 0.000 1.200 70 D CA 0.307 54.294 54.000 -0.023 0.000 0.915 70 D CB 1.095 41.886 40.800 -0.015 0.000 1.170 70 D HN 0.708 nan 8.370 nan 0.000 0.444 71 G N 0.026 108.821 108.800 -0.007 0.000 2.336 71 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.194 71 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.194 71 G C 0.165 175.063 174.900 -0.003 0.000 0.999 71 G CA -0.442 44.656 45.100 -0.005 0.000 0.669 71 G HN 0.538 nan 8.290 nan 0.000 0.482 72 R N 1.549 122.049 120.500 -0.000 0.000 2.528 72 R HA 0.534 4.874 4.340 -0.000 0.000 0.271 72 R C 0.110 176.410 176.300 -0.001 0.000 1.056 72 R CA -0.077 56.022 56.100 -0.001 0.000 1.117 72 R CB 0.500 30.805 30.300 0.008 0.000 1.085 72 R HN 0.572 nan 8.270 nan 0.000 0.530 73 D N -0.331 120.066 120.400 -0.004 0.000 2.387 73 D HA 0.218 4.857 4.640 -0.000 0.000 0.251 73 D C 0.838 177.138 176.300 0.000 0.000 1.141 73 D CA -0.407 53.591 54.000 -0.003 0.000 0.987 73 D CB 0.453 41.249 40.800 -0.006 0.000 1.116 73 D HN 0.355 nan 8.370 nan 0.000 0.491 74 A N 0.667 123.487 122.820 0.001 0.000 1.908 74 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 74 A C 2.190 179.776 177.584 0.003 0.000 1.181 74 A CA 2.716 54.755 52.037 0.003 0.000 0.627 74 A CB -1.403 17.598 19.000 0.002 0.000 0.818 74 A HN 0.741 nan 8.150 nan 0.000 0.445 75 A N -1.154 121.666 122.820 -0.001 0.000 1.908 75 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 75 A C 2.322 179.905 177.584 -0.002 0.000 1.181 75 A CA 2.400 54.435 52.037 -0.002 0.000 0.627 75 A CB -1.361 17.635 19.000 -0.007 0.000 0.818 75 A HN 0.442 nan 8.150 nan 0.000 0.445 76 T N -0.238 114.313 114.554 -0.005 0.000 2.652 76 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 76 T C 2.068 176.777 174.700 0.014 0.000 1.039 76 T CA 1.680 63.778 62.100 -0.005 0.000 1.153 76 T CB -0.270 68.591 68.868 -0.012 0.000 0.863 76 T HN 0.534 nan 8.240 nan 0.000 0.428 77 R N 0.769 121.280 120.500 0.018 0.000 2.081 77 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 77 R C 2.712 179.027 176.300 0.024 0.000 1.131 77 R CA 1.152 57.269 56.100 0.027 0.000 0.960 77 R CB -0.334 29.979 30.300 0.021 0.000 0.856 77 R HN 0.355 nan 8.270 nan 0.000 0.436 78 Q N 1.020 120.830 119.800 0.016 0.000 2.050 78 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 78 Q C 2.002 178.011 176.000 0.016 0.000 0.980 78 Q CA 2.040 57.852 55.803 0.015 0.000 0.840 78 Q CB -0.109 28.634 28.738 0.009 0.000 0.898 78 Q HN 0.342 nan 8.270 nan 0.000 0.424 79 A N 0.899 123.727 122.820 0.014 0.000 1.902 79 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 79 A C 2.323 179.922 177.584 0.026 0.000 1.181 79 A CA 1.248 53.293 52.037 0.013 0.000 0.623 79 A CB -0.736 18.265 19.000 0.003 0.000 0.818 79 A HN 0.418 nan 8.150 nan 0.000 0.443 80 L N -0.707 120.541 121.223 0.040 0.000 2.046 80 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 80 L C 2.847 179.746 176.870 0.048 0.000 1.077 80 L CA 1.203 56.083 54.840 0.066 0.000 0.747 80 L CB -0.778 41.343 42.059 0.103 0.000 0.896 80 L HN 0.495 nan 8.230 nan 0.000 0.432 81 G N -0.588 108.232 108.800 0.034 0.000 2.418 81 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.217 81 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.217 81 G C 1.464 176.376 174.900 0.020 0.000 1.158 81 G CA 0.862 45.975 45.100 0.022 0.000 0.771 81 G HN 0.321 nan 8.290 nan 0.000 0.545 82 E N 1.191 121.404 120.200 0.021 0.000 2.077 82 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 82 E C 2.710 179.322 176.600 0.021 0.000 0.989 82 E CA 1.510 57.921 56.400 0.018 0.000 0.800 82 E CB -0.578 29.131 29.700 0.015 0.000 0.746 82 E HN 0.280 nan 8.360 nan 0.000 0.452 83 S N 0.058 115.773 115.700 0.025 0.000 2.359 83 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 83 S C 1.929 176.548 174.600 0.031 0.000 1.035 83 S CA 1.308 59.526 58.200 0.029 0.000 1.018 83 S CB -0.352 62.871 63.200 0.038 0.000 0.876 83 S HN 0.271 nan 8.310 nan 0.000 0.448 84 L N 0.257 121.498 121.223 0.030 0.000 2.093 84 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 84 L C 2.715 179.596 176.870 0.019 0.000 1.085 84 L CA 0.776 55.630 54.840 0.024 0.000 0.755 84 L CB -0.518 41.548 42.059 0.012 0.000 0.904 84 L HN 0.448 nan 8.230 nan 0.000 0.435 85 C N 0.301 119.610 119.300 0.016 0.000 2.425 85 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 85 C C 2.800 177.803 174.990 0.023 0.000 1.280 85 C CA 1.409 60.438 59.018 0.018 0.000 1.744 85 C CB -0.408 27.343 27.740 0.019 0.000 1.989 85 C HN 0.574 nan 8.230 nan 0.000 0.491 86 E N 0.192 120.405 120.200 0.022 0.000 2.072 86 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 86 E C 1.999 178.613 176.600 0.024 0.000 0.985 86 E CA 1.849 58.262 56.400 0.022 0.000 0.801 86 E CB -0.205 29.506 29.700 0.019 0.000 0.750 86 E HN 0.452 nan 8.360 nan 0.000 0.452 87 V N 0.700 120.631 119.914 0.027 0.000 2.295 87 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 87 V C 2.446 178.561 176.094 0.034 0.000 1.049 87 V CA 1.858 64.176 62.300 0.030 0.000 1.024 87 V CB -0.525 31.318 31.823 0.034 0.000 0.648 87 V HN 0.312 nan 8.190 nan 0.000 0.447 88 L N 0.017 121.261 121.223 0.035 0.000 2.027 88 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 88 L C 2.758 179.653 176.870 0.042 0.000 1.074 88 L CA 1.576 56.442 54.840 0.044 0.000 0.745 88 L CB -0.870 41.212 42.059 0.038 0.000 0.898 88 L HN 0.341 nan 8.230 nan 0.000 0.433 89 A N 0.443 123.284 122.820 0.035 0.000 1.902 89 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 89 A C 2.389 179.990 177.584 0.029 0.000 1.181 89 A CA 1.747 53.804 52.037 0.033 0.000 0.623 89 A CB -1.329 17.688 19.000 0.029 0.000 0.818 89 A HN 0.455 nan 8.150 nan 0.000 0.443 90 G N -0.797 108.018 108.800 0.026 0.000 2.448 90 G HA2 0.043 4.003 3.960 -0.000 0.000 0.219 90 G HA3 0.043 4.003 3.960 -0.000 0.000 0.219 90 G C 1.482 176.395 174.900 0.022 0.000 1.127 90 G CA 1.212 46.326 45.100 0.022 0.000 0.766 90 G HN 0.838 nan 8.290 nan 0.000 0.552 91 A N -0.299 122.538 122.820 0.028 0.000 2.169 91 A HA 0.465 4.784 4.320 -0.000 0.000 0.212 91 A C 0.931 178.531 177.584 0.028 0.000 1.153 91 A CA 0.054 52.107 52.037 0.027 0.000 0.756 91 A CB 0.160 19.182 19.000 0.037 0.000 0.813 91 A HN 0.141 nan 8.150 nan 0.000 0.471 92 V N 0.620 120.552 119.914 0.030 0.000 2.470 92 V HA 0.325 4.445 4.120 -0.000 0.000 0.276 92 V C 1.336 177.443 176.094 0.021 0.000 1.040 92 V CA 0.472 62.789 62.300 0.029 0.000 1.008 92 V CB 0.774 32.617 31.823 0.033 0.000 0.990 92 V HN 0.443 nan 8.190 nan 0.000 0.477 93 A N 3.969 126.799 122.820 0.018 0.000 2.014 93 A HA 0.700 5.020 4.320 -0.000 0.000 0.210 93 A C 1.048 178.641 177.584 0.014 0.000 1.188 93 A CA 0.845 52.890 52.037 0.013 0.000 0.731 93 A CB 0.166 19.171 19.000 0.009 0.000 0.858 93 A HN 1.306 nan 8.150 nan 0.000 0.464 94 G N -3.264 105.545 108.800 0.016 0.000 2.324 94 G HA2 0.567 4.527 3.960 -0.000 0.000 0.293 94 G HA3 0.567 4.527 3.960 -0.000 0.000 0.293 94 G C -0.416 174.492 174.900 0.015 0.000 1.297 94 G CA 0.057 45.167 45.100 0.017 0.000 0.853 94 G HN 1.794 nan 8.290 nan 0.000 0.535 95 G N -1.694 107.116 108.800 0.018 0.000 2.282 95 G HA2 0.696 4.656 3.960 -0.000 0.000 0.274 95 G HA3 0.696 4.656 3.960 -0.000 0.000 0.274 95 G C 0.708 175.626 174.900 0.029 0.000 1.718 95 G CA 1.367 46.477 45.100 0.016 0.000 0.927 95 G HN 2.835 nan 8.290 nan 0.000 0.733 96 G N 0.947 109.770 108.800 0.039 0.000 2.645 96 G HA2 0.014 3.974 3.960 -0.000 0.000 0.246 96 G HA3 0.014 3.974 3.960 -0.000 0.000 0.246 96 G C 0.359 175.283 174.900 0.041 0.000 1.322 96 G CA 0.579 45.710 45.100 0.052 0.000 0.898 96 G HN 1.199 nan 8.290 nan 0.000 0.573 97 E N 1.426 121.651 120.200 0.042 0.000 2.548 97 E HA 0.197 4.547 4.350 -0.000 0.000 0.206 97 E C 0.997 177.616 176.600 0.032 0.000 1.005 97 E CA 1.013 57.433 56.400 0.033 0.000 0.951 97 E CB 0.519 30.236 29.700 0.030 0.000 1.035 97 E HN 0.774 nan 8.360 nan 0.000 0.470 98 E N -0.673 119.549 120.200 0.037 0.000 2.415 98 E HA 0.602 4.952 4.350 -0.000 0.000 0.255 98 E C 0.410 177.031 176.600 0.035 0.000 0.936 98 E CA -1.301 55.119 56.400 0.033 0.000 0.876 98 E CB 0.092 29.813 29.700 0.034 0.000 1.696 98 E HN -0.049 nan 8.360 nan 0.000 0.435 99 G N -0.059 108.761 108.800 0.033 0.000 2.636 99 G HA2 0.381 4.341 3.960 -0.000 0.000 0.246 99 G HA3 0.381 4.341 3.960 -0.000 0.000 0.246 99 G C -0.562 174.365 174.900 0.045 0.000 1.216 99 G CA -0.476 44.644 45.100 0.034 0.000 0.854 99 G HN 0.144 nan 8.290 nan 0.000 0.572 100 V N 1.401 121.342 119.914 0.046 0.000 2.384 100 V HA 0.214 4.334 4.120 -0.000 0.000 0.287 100 V C 0.179 176.312 176.094 0.065 0.000 1.020 100 V CA -0.532 61.804 62.300 0.060 0.000 0.850 100 V CB 1.281 33.134 31.823 0.050 0.000 0.987 100 V HN 0.759 nan 8.190 nan 0.000 0.436 101 Q N 3.217 123.066 119.800 0.082 0.000 2.296 101 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 101 Q C -0.816 175.240 176.000 0.095 0.000 0.981 101 Q CA -0.140 55.705 55.803 0.069 0.000 0.905 101 Q CB 1.740 30.502 28.738 0.039 0.000 1.186 101 Q HN 0.572 nan 8.270 nan 0.000 0.399 102 V N 2.341 122.300 119.914 0.075 0.000 2.555 102 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 102 V C -0.260 175.884 176.094 0.084 0.000 1.038 102 V CA -0.525 61.825 62.300 0.084 0.000 0.887 102 V CB 1.780 33.639 31.823 0.061 0.000 0.991 102 V HN 0.916 nan 8.190 nan 0.000 0.434 103 S N 3.103 118.877 115.700 0.125 0.000 2.564 103 S HA 0.881 5.351 4.470 -0.000 0.000 0.274 103 S C -1.302 173.357 174.600 0.098 0.000 1.124 103 S CA -0.787 57.502 58.200 0.149 0.000 0.869 103 S CB 2.127 65.455 63.200 0.212 0.000 1.105 103 S HN 0.470 nan 8.310 nan 0.000 0.472 104 V N 1.594 121.534 119.914 0.045 0.000 2.524 104 V HA 0.504 4.624 4.120 -0.000 0.000 0.297 104 V C -0.359 175.740 176.094 0.007 0.000 1.035 104 V CA -0.537 61.728 62.300 -0.059 0.000 0.867 104 V CB 1.425 33.223 31.823 -0.040 0.000 1.004 104 V HN 1.033 nan 8.190 nan 0.000 0.426 105 E N 3.604 123.802 120.200 -0.003 0.000 2.266 105 E HA 0.619 4.969 4.350 -0.000 0.000 0.277 105 E C -1.411 175.190 176.600 0.003 0.000 1.018 105 E CA -0.488 55.939 56.400 0.046 0.000 0.840 105 E CB 1.894 31.663 29.700 0.116 0.000 1.082 105 E HN 0.482 nan 8.360 nan 0.000 0.395 106 V N 5.672 125.596 119.914 0.017 0.000 2.357 106 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 106 V C -0.082 176.022 176.094 0.017 0.000 1.018 106 V CA -0.634 61.674 62.300 0.014 0.000 0.841 106 V CB 0.936 32.771 31.823 0.021 0.000 0.991 106 V HN 0.709 nan 8.190 nan 0.000 0.437 107 R N 3.178 123.686 120.500 0.013 0.000 2.892 107 R HA 0.841 5.181 4.340 -0.000 0.000 0.265 107 R C -0.762 175.540 176.300 0.002 0.000 1.025 107 R CA -0.926 55.181 56.100 0.012 0.000 0.982 107 R CB 2.433 32.743 30.300 0.016 0.000 1.185 107 R HN 0.562 nan 8.270 nan 0.000 0.484 111 R N 3.028 123.533 120.500 0.008 0.000 2.081 111 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 111 R C 1.739 178.081 176.300 0.070 0.000 1.131 111 R CA 2.106 58.220 56.100 0.023 0.000 0.960 111 R CB -0.138 30.160 30.300 -0.003 0.000 0.856 111 R HN 0.485 nan 8.270 nan 0.000 0.436 112 A N 0.230 123.079 122.820 0.048 0.000 2.024 112 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 112 A C 1.964 179.582 177.584 0.057 0.000 1.164 112 A CA 2.010 54.074 52.037 0.045 0.000 0.643 112 A CB -0.346 18.672 19.000 0.030 0.000 0.806 112 A HN 0.604 nan 8.150 nan 0.000 0.451 113 S N -3.277 112.470 115.700 0.078 0.000 2.559 113 S HA 0.240 4.710 4.470 -0.000 0.000 0.226 113 S C 0.163 174.828 174.600 0.107 0.000 1.000 113 S CA -0.505 57.739 58.200 0.073 0.000 0.948 113 S CB -0.380 62.853 63.200 0.056 0.000 0.870 113 S HN 0.367 nan 8.310 nan 0.000 0.497 114 Y N 3.305 123.602 120.300 -0.005 0.000 2.402 114 Y HA 0.557 5.106 4.550 -0.000 0.000 0.333 114 Y C 0.190 176.084 175.900 -0.011 0.000 1.076 114 Y CA -0.945 57.151 58.100 -0.006 0.000 1.299 114 Y CB 0.285 38.739 38.460 -0.011 0.000 1.197 114 Y HN 0.358 nan 8.280 nan 0.000 0.517 115 A N 7.377 129.962 122.820 -0.392 0.000 2.324 115 A HA 0.791 5.111 4.320 -0.000 0.000 0.330 115 A C -1.113 176.222 177.584 -0.415 0.000 1.165 115 A CA -0.834 51.042 52.037 -0.268 0.000 0.813 115 A CB 0.774 19.680 19.000 -0.157 0.000 1.197 115 A HN 0.770 nan 8.150 nan 0.000 0.484 116 K N 1.409 121.695 120.400 -0.189 0.000 2.546 116 K HA 0.809 5.128 4.320 -0.000 0.000 0.264 116 K C -1.240 175.447 176.600 0.145 0.000 0.937 116 K CA -0.917 55.322 56.287 -0.081 0.000 0.833 116 K CB 2.006 34.387 32.500 -0.199 0.000 1.378 116 K HN 0.653 nan 8.250 nan 0.000 0.432 117 R N 1.064 121.725 120.500 0.268 0.000 2.663 117 R HA 0.402 4.742 4.340 -0.000 0.000 0.267 117 R C -1.550 174.834 176.300 0.139 0.000 1.038 117 R CA -1.081 55.155 56.100 0.227 0.000 0.886 117 R CB 2.625 32.978 30.300 0.089 0.000 1.249 117 R HN 0.418 nan 8.270 nan 0.000 0.463 118 V N 2.552 122.437 119.914 -0.047 0.000 2.384 118 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 118 V C -0.158 175.893 176.094 -0.072 0.000 1.020 118 V CA -0.777 61.435 62.300 -0.147 0.000 0.850 118 V CB 1.752 33.364 31.823 -0.351 0.000 0.987 118 V HN 0.426 nan 8.190 nan 0.000 0.436 119 V N 5.194 125.082 119.914 -0.044 0.000 2.353 119 V HA 0.537 4.657 4.120 -0.000 0.000 0.264 119 V C 0.888 176.960 176.094 -0.038 0.000 1.049 119 V CA -0.383 61.900 62.300 -0.029 0.000 0.896 119 V CB 0.961 32.777 31.823 -0.013 0.000 1.025 119 V HN 0.991 nan 8.190 nan 0.000 0.475 120 A N 5.242 128.039 122.820 -0.039 0.000 2.429 120 A HA 0.516 4.836 4.320 -0.000 0.000 0.242 120 A C 0.478 178.044 177.584 -0.031 0.000 1.088 120 A CA 0.002 52.014 52.037 -0.041 0.000 0.784 120 A CB 0.241 19.220 19.000 -0.036 0.000 1.038 120 A HN 0.869 nan 8.150 nan 0.000 0.501 121 R N 0.000 120.482 120.500 -0.031 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 121 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 121 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535