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 1l9b_1_C DATA FIRST_RESID 1 DATA SEQUENCE QEGDPEAGAK AFNQCQTCHV IVDDSGTTIA GRNAKTGPNL YGVVGRTAGT DATA SEQUENCE QADFKGYGEG MKEAGAKGLA WDEEHFVQYV QDPTKFLKEY TGDAKAKGKM DATA SEQUENCE TFKLKKEADA HNIWAYLQQV AVRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.013 176.000 0.021 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 E N -0.894 119.307 120.200 0.001 0.000 2.971 2 E HA -0.224 4.127 4.350 0.000 0.000 0.278 2 E C -0.160 176.452 176.600 0.020 0.000 1.009 2 E CA 0.837 57.210 56.400 -0.045 0.000 0.862 2 E CB -1.119 28.547 29.700 -0.058 0.000 1.436 2 E HN 0.856 nan 8.360 nan 0.000 0.434 3 G N 0.636 109.485 108.800 0.082 0.000 2.088 3 G HA2 0.269 4.229 3.960 0.000 0.000 0.222 3 G HA3 0.269 4.229 3.960 0.000 0.000 0.222 3 G C -2.146 172.822 174.900 0.113 0.000 1.690 3 G CA -0.508 44.683 45.100 0.151 0.000 0.923 3 G HN 0.022 nan 8.290 nan 0.000 0.730 4 D N 3.733 124.202 120.400 0.116 0.000 2.440 4 D HA 0.487 5.127 4.640 0.000 0.000 0.239 4 D C -0.883 175.472 176.300 0.091 0.000 1.084 4 D CA -2.166 51.885 54.000 0.084 0.000 0.843 4 D CB 2.887 43.727 40.800 0.068 0.000 1.097 4 D HN 0.115 nan 8.370 nan 0.000 0.531 5 P HA -0.168 nan 4.420 nan 0.000 0.215 5 P C 0.765 178.117 177.300 0.086 0.000 1.157 5 P CA 1.150 64.323 63.100 0.121 0.000 0.868 5 P CB 0.737 32.495 31.700 0.097 0.000 0.788 6 E N 0.213 120.439 120.200 0.042 0.000 2.150 6 E HA -0.067 4.283 4.350 0.000 0.000 0.193 6 E C 2.268 178.846 176.600 -0.037 0.000 0.985 6 E CA 1.536 57.933 56.400 -0.005 0.000 0.814 6 E CB -1.064 28.640 29.700 0.007 0.000 0.752 6 E HN 0.264 nan 8.360 nan 0.000 0.466 7 A N 0.157 122.976 122.820 -0.002 0.000 2.016 7 A HA 0.108 4.428 4.320 0.000 0.000 0.217 7 A C 2.315 179.896 177.584 -0.006 0.000 1.162 7 A CA 1.204 53.242 52.037 0.003 0.000 0.662 7 A CB -0.685 18.336 19.000 0.035 0.000 0.812 7 A HN 0.327 nan 8.150 nan 0.000 0.450 8 G N -0.371 108.431 108.800 0.002 0.000 2.403 8 G HA2 0.087 4.047 3.960 0.000 0.000 0.216 8 G HA3 0.087 4.047 3.960 0.000 0.000 0.216 8 G C 1.659 176.419 174.900 -0.233 0.000 1.154 8 G CA 1.120 46.233 45.100 0.023 0.000 0.784 8 G HN 0.677 nan 8.290 nan 0.000 0.538 9 A N 0.702 123.178 122.820 -0.574 0.000 1.933 9 A HA 0.015 4.336 4.320 0.000 0.000 0.218 9 A C 2.183 179.538 177.584 -0.381 0.000 1.175 9 A CA 2.065 53.467 52.037 -1.059 0.000 0.628 9 A CB -0.344 18.167 19.000 -0.815 0.000 0.814 9 A HN 0.402 nan 8.150 nan 0.000 0.444 10 K N -0.366 119.920 120.400 -0.189 0.000 2.062 10 K HA 0.025 4.345 4.320 0.000 0.000 0.205 10 K C 2.091 178.673 176.600 -0.030 0.000 1.051 10 K CA 1.057 57.296 56.287 -0.080 0.000 0.941 10 K CB -0.307 32.164 32.500 -0.048 0.000 0.719 10 K HN 0.323 nan 8.250 nan 0.000 0.440 11 A N 0.475 123.295 122.820 0.001 0.000 2.019 11 A HA -0.134 4.186 4.320 0.000 0.000 0.219 11 A C 1.849 179.480 177.584 0.079 0.000 1.164 11 A CA 0.940 53.008 52.037 0.053 0.000 0.644 11 A CB -0.720 18.337 19.000 0.094 0.000 0.805 11 A HN 0.515 nan 8.150 nan 0.000 0.449 12 F N 1.242 121.152 119.950 -0.065 0.000 2.546 12 F HA -0.086 4.441 4.527 0.000 0.000 0.298 12 F C 1.654 177.432 175.800 -0.037 0.000 1.120 12 F CA 1.073 59.061 58.000 -0.021 0.000 1.456 12 F CB -0.581 38.410 39.000 -0.014 0.000 1.088 12 F HN 0.311 nan 8.300 nan 0.000 0.572 13 N N 0.326 118.978 118.700 -0.080 0.000 2.104 13 N HA -0.263 4.477 4.740 0.000 0.000 0.190 13 N C 1.903 177.272 175.510 -0.235 0.000 1.024 13 N CA 1.611 54.580 53.050 -0.135 0.000 0.853 13 N CB -0.286 38.161 38.487 -0.066 0.000 1.008 13 N HN 0.530 nan 8.380 nan 0.000 0.424 14 Q N -0.253 119.411 119.800 -0.227 0.000 2.364 14 Q HA -0.076 4.264 4.340 0.000 0.000 0.209 14 Q C 1.310 177.012 176.000 -0.496 0.000 0.977 14 Q CA 1.069 56.694 55.803 -0.296 0.000 0.885 14 Q CB -0.285 28.328 28.738 -0.208 0.000 0.941 14 Q HN 0.476 nan 8.270 nan 0.000 0.464 15 C N 0.902 119.866 119.300 -0.559 0.000 2.563 15 C HA 0.073 4.533 4.460 0.000 0.000 0.268 15 C C 2.027 176.728 174.990 -0.480 0.000 1.365 15 C CA -0.036 58.627 59.018 -0.592 0.000 1.754 15 C CB -0.535 26.729 27.740 -0.792 0.000 1.932 15 C HN 0.526 nan 8.230 nan 0.000 0.536 16 Q N 0.849 120.375 119.800 -0.457 0.000 2.515 16 Q HA -0.082 4.258 4.340 0.000 0.000 0.212 16 Q C 1.650 177.537 176.000 -0.188 0.000 0.970 16 Q CA 0.944 56.591 55.803 -0.260 0.000 0.941 16 Q CB -0.291 28.344 28.738 -0.170 0.000 0.998 16 Q HN 0.644 nan 8.270 nan 0.000 0.518 17 T N -0.981 113.434 114.554 -0.230 0.000 3.085 17 T HA -0.033 4.317 4.350 0.000 0.000 0.263 17 T C 1.414 176.003 174.700 -0.186 0.000 1.127 17 T CA 0.551 62.542 62.100 -0.182 0.000 1.103 17 T CB 0.145 68.898 68.868 -0.192 0.000 0.921 17 T HN 0.391 nan 8.240 nan 0.000 0.510 18 C N -1.055 118.095 119.300 -0.249 0.000 3.484 18 C HA 0.304 4.765 4.460 0.000 0.000 0.543 18 C C 0.704 175.462 174.990 -0.386 0.000 1.395 18 C CA -0.603 58.226 59.018 -0.316 0.000 2.412 18 C CB 0.033 27.523 27.740 -0.416 0.000 3.532 18 C HN 0.451 nan 8.230 nan 0.000 0.584 19 H N -0.195 118.788 119.070 -0.145 0.000 2.595 19 H HA 0.750 5.306 4.556 0.000 0.000 0.346 19 H C -0.684 174.638 175.328 -0.011 0.000 1.181 19 H CA 0.088 56.086 56.048 -0.084 0.000 1.242 19 H CB 1.799 31.523 29.762 -0.064 0.000 1.652 19 H HN 0.052 nan 8.280 nan 0.000 0.548 20 V N 1.483 121.537 119.914 0.234 0.000 3.181 20 V HA 0.398 4.518 4.120 0.000 0.000 0.308 20 V C -1.054 175.182 176.094 0.237 0.000 1.214 20 V CA -0.673 61.750 62.300 0.205 0.000 1.053 20 V CB 2.832 34.723 31.823 0.112 0.000 1.069 20 V HN 0.574 nan 8.190 nan 0.000 0.441 21 I N 3.580 124.263 120.570 0.188 0.000 2.493 21 I HA 0.470 4.640 4.170 0.000 0.000 0.279 21 I C -1.215 174.924 176.117 0.036 0.000 1.045 21 I CA -0.517 60.852 61.300 0.114 0.000 1.106 21 I CB 1.735 39.748 38.000 0.022 0.000 1.216 21 I HN 0.210 nan 8.210 nan 0.000 0.459 22 V N 5.035 124.962 119.914 0.022 0.000 2.443 22 V HA 0.220 4.340 4.120 0.000 0.000 0.293 22 V C -0.230 175.698 176.094 -0.277 0.000 1.021 22 V CA -0.795 61.449 62.300 -0.094 0.000 0.848 22 V CB 1.807 33.615 31.823 -0.025 0.000 0.998 22 V HN 0.753 nan 8.190 nan 0.000 0.424 23 D N 2.764 122.780 120.400 -0.640 0.000 2.346 23 D HA 0.010 4.650 4.640 0.000 0.000 0.249 23 D C 0.608 176.657 176.300 -0.418 0.000 1.308 23 D CA -0.317 52.965 54.000 -1.196 0.000 0.987 23 D CB 0.620 40.787 40.800 -1.055 0.000 1.114 23 D HN 0.413 nan 8.370 nan 0.000 0.529 24 D N -1.579 118.683 120.400 -0.231 0.000 2.363 24 D HA -0.075 4.566 4.640 0.000 0.000 0.220 24 D C 1.499 177.768 176.300 -0.052 0.000 0.994 24 D CA 0.851 54.833 54.000 -0.029 0.000 0.890 24 D CB -0.220 40.624 40.800 0.073 0.000 0.906 24 D HN 0.445 nan 8.370 nan 0.000 0.530 25 S N -0.952 114.686 115.700 -0.102 0.000 2.524 25 S HA 0.267 4.737 4.470 0.000 0.000 0.216 25 S C 1.759 176.320 174.600 -0.065 0.000 0.987 25 S CA 0.625 58.783 58.200 -0.070 0.000 0.909 25 S CB 0.560 63.713 63.200 -0.077 0.000 0.781 25 S HN 0.257 nan 8.310 nan 0.000 0.521 26 G N 0.279 109.028 108.800 -0.084 0.000 2.179 26 G HA2 -0.190 3.771 3.960 0.000 0.000 0.220 26 G HA3 -0.190 3.771 3.960 0.000 0.000 0.220 26 G C 0.111 174.969 174.900 -0.070 0.000 0.990 26 G CA 0.018 45.082 45.100 -0.060 0.000 0.646 26 G HN 0.579 nan 8.290 nan 0.000 0.517 27 T N 2.325 116.818 114.554 -0.101 0.000 2.832 27 T HA 0.500 4.851 4.350 0.000 0.000 0.296 27 T C 0.497 175.133 174.700 -0.106 0.000 0.968 27 T CA 0.598 62.642 62.100 -0.093 0.000 1.107 27 T CB 1.249 70.057 68.868 -0.100 0.000 0.916 27 T HN 0.184 nan 8.240 nan 0.000 0.517 28 T N 4.529 119.046 114.554 -0.062 0.000 2.737 28 T HA 0.190 4.540 4.350 0.000 0.000 0.296 28 T C 1.184 175.863 174.700 -0.035 0.000 0.922 28 T CA -0.435 61.641 62.100 -0.039 0.000 1.079 28 T CB 0.326 69.190 68.868 -0.007 0.000 0.892 28 T HN 0.324 nan 8.240 nan 0.000 0.514 29 I N 2.599 123.144 120.570 -0.041 0.000 2.852 29 I HA 0.336 4.506 4.170 0.000 0.000 0.264 29 I C 1.213 177.363 176.117 0.055 0.000 1.179 29 I CA 0.467 61.751 61.300 -0.025 0.000 1.480 29 I CB -0.097 37.854 38.000 -0.082 0.000 1.111 29 I HN 0.733 nan 8.210 nan 0.000 0.441 30 A N -0.801 122.075 122.820 0.093 0.000 2.582 30 A HA 0.734 5.055 4.320 0.000 0.000 0.297 30 A C -0.315 177.384 177.584 0.193 0.000 1.059 30 A CA 0.054 52.202 52.037 0.186 0.000 0.705 30 A CB 0.461 19.658 19.000 0.328 0.000 1.279 30 A HN 0.443 nan 8.150 nan 0.000 0.404 31 G N 0.308 109.197 108.800 0.148 0.000 2.347 31 G HA2 0.443 4.404 3.960 0.000 0.000 0.321 31 G HA3 0.443 4.404 3.960 0.000 0.000 0.321 31 G C -0.881 174.046 174.900 0.046 0.000 1.412 31 G CA -0.410 44.749 45.100 0.099 0.000 0.990 31 G HN 1.138 nan 8.290 nan 0.000 0.637 32 R N 0.409 120.921 120.500 0.020 0.000 2.698 32 R HA 0.408 4.748 4.340 0.000 0.000 0.422 32 R C 0.737 177.038 176.300 0.001 0.000 1.073 32 R CA 0.002 56.104 56.100 0.003 0.000 1.054 32 R CB 0.182 30.473 30.300 -0.014 0.000 1.373 32 R HN 0.733 nan 8.270 nan 0.000 0.593 33 N N 0.732 119.439 118.700 0.012 0.000 2.782 33 N HA -0.185 4.555 4.740 0.000 0.000 0.251 33 N C -0.501 175.011 175.510 0.005 0.000 1.101 33 N CA 0.377 53.434 53.050 0.011 0.000 0.764 33 N CB -0.248 38.242 38.487 0.006 0.000 1.122 33 N HN 0.467 nan 8.380 nan 0.000 0.561 34 A N 0.730 123.548 122.820 -0.005 0.000 2.511 34 A HA 0.186 4.506 4.320 0.000 0.000 0.242 34 A C 0.956 178.533 177.584 -0.012 0.000 1.069 34 A CA 0.528 52.548 52.037 -0.027 0.000 0.763 34 A CB 0.381 19.342 19.000 -0.066 0.000 1.001 34 A HN 0.424 nan 8.150 nan 0.000 0.498 35 K N 1.219 121.614 120.400 -0.009 0.000 2.483 35 K HA 0.079 4.399 4.320 0.000 0.000 0.206 35 K C 1.110 177.753 176.600 0.071 0.000 1.086 35 K CA 0.306 56.615 56.287 0.037 0.000 1.052 35 K CB 0.650 33.179 32.500 0.048 0.000 0.904 35 K HN 0.708 nan 8.250 nan 0.000 0.557 36 T N 0.707 115.256 114.554 -0.008 0.000 2.746 36 T HA -0.073 4.277 4.350 0.000 0.000 0.267 36 T C 1.069 175.798 174.700 0.049 0.000 1.039 36 T CA 1.363 63.474 62.100 0.017 0.000 1.142 36 T CB 0.010 68.837 68.868 -0.068 0.000 0.866 36 T HN 0.378 nan 8.240 nan 0.000 0.444 37 G N 1.938 110.560 108.800 -0.297 0.000 2.441 37 G HA2 0.572 4.532 3.960 0.000 0.000 0.334 37 G HA3 0.572 4.532 3.960 0.000 0.000 0.334 37 G C -2.811 171.676 174.900 -0.688 0.000 1.161 37 G CA -1.573 43.117 45.100 -0.683 0.000 0.935 37 G HN 0.013 nan 8.290 nan 0.000 0.488 38 P HA -0.002 nan 4.420 nan 0.000 0.271 38 P C -0.413 176.857 177.300 -0.050 0.000 1.233 38 P CA -0.545 62.133 63.100 -0.704 0.000 0.789 38 P CB 0.818 32.059 31.700 -0.766 0.000 0.951 39 N N 1.437 120.157 118.700 0.033 0.000 2.452 39 N HA 0.004 4.744 4.740 0.000 0.000 0.266 39 N C 0.823 176.378 175.510 0.074 0.000 1.209 39 N CA 0.223 53.333 53.050 0.100 0.000 0.929 39 N CB -0.341 38.219 38.487 0.121 0.000 1.063 39 N HN 0.324 nan 8.380 nan 0.000 0.472 40 L N 2.954 124.217 121.223 0.066 0.000 2.591 40 L HA 0.059 4.399 4.340 0.000 0.000 0.228 40 L C 0.333 177.167 176.870 -0.059 0.000 1.133 40 L CA -0.171 54.650 54.840 -0.032 0.000 0.880 40 L CB -0.531 41.493 42.059 -0.059 0.000 1.033 40 L HN 0.551 nan 8.230 nan 0.000 0.450 41 Y N 1.213 121.462 120.300 -0.085 0.000 2.465 41 Y HA 0.370 4.920 4.550 0.000 0.000 0.331 41 Y C 1.210 177.056 175.900 -0.090 0.000 1.102 41 Y CA 0.138 58.167 58.100 -0.119 0.000 1.358 41 Y CB 0.663 39.072 38.460 -0.084 0.000 1.213 41 Y HN 0.193 nan 8.280 nan 0.000 0.525 42 G N 3.765 112.021 108.800 -0.907 0.000 2.143 42 G HA2 -0.308 3.652 3.960 0.000 0.000 0.249 42 G HA3 -0.308 3.652 3.960 0.000 0.000 0.249 42 G C 0.664 175.387 174.900 -0.295 0.000 0.981 42 G CA 0.392 45.094 45.100 -0.663 0.000 0.665 42 G HN 0.956 nan 8.290 nan 0.000 0.528 43 V N 0.116 119.881 119.914 -0.248 0.000 2.591 43 V HA 0.118 4.238 4.120 0.000 0.000 0.249 43 V C 1.861 177.939 176.094 -0.027 0.000 1.053 43 V CA 1.488 63.728 62.300 -0.099 0.000 1.068 43 V CB 0.081 31.809 31.823 -0.159 0.000 0.689 43 V HN 0.436 nan 8.190 nan 0.000 0.462 44 V N 2.514 122.311 119.914 -0.194 0.000 2.452 44 V HA 0.365 4.485 4.120 0.000 0.000 0.286 44 V C 1.502 177.612 176.094 0.028 0.000 0.995 44 V CA 1.240 63.462 62.300 -0.130 0.000 1.116 44 V CB -0.532 31.050 31.823 -0.401 0.000 0.954 44 V HN 0.801 nan 8.190 nan 0.000 0.473 45 G N 4.056 112.972 108.800 0.193 0.000 2.159 45 G HA2 -0.262 3.698 3.960 0.000 0.000 0.256 45 G HA3 -0.262 3.698 3.960 0.000 0.000 0.256 45 G C 0.431 175.370 174.900 0.066 0.000 0.977 45 G CA 0.364 45.533 45.100 0.114 0.000 0.652 45 G HN 0.727 nan 8.290 nan 0.000 0.531 46 R N 0.418 120.987 120.500 0.114 0.000 2.500 46 R HA 0.515 4.855 4.340 0.000 0.000 0.277 46 R C -0.349 175.973 176.300 0.037 0.000 1.026 46 R CA -0.090 56.059 56.100 0.081 0.000 1.058 46 R CB 0.473 30.841 30.300 0.112 0.000 1.078 46 R HN 0.060 nan 8.270 nan 0.000 0.509 47 T N 2.836 117.373 114.554 -0.029 0.000 2.752 47 T HA 0.194 4.545 4.350 0.000 0.000 0.295 47 T C -0.017 174.607 174.700 -0.127 0.000 0.923 47 T CA -0.051 61.972 62.100 -0.128 0.000 1.112 47 T CB 0.731 69.542 68.868 -0.096 0.000 0.884 47 T HN 0.670 nan 8.240 nan 0.000 0.525 48 A N 3.031 125.668 122.820 -0.305 0.000 2.603 48 A HA 0.432 4.752 4.320 0.000 0.000 0.235 48 A C 1.581 179.041 177.584 -0.208 0.000 1.035 48 A CA 0.384 52.328 52.037 -0.156 0.000 0.755 48 A CB -0.667 18.068 19.000 -0.442 0.000 0.954 48 A HN 1.692 nan 8.150 nan 0.000 0.511 49 G N 1.431 110.007 108.800 -0.373 0.000 2.160 49 G HA2 -0.126 3.834 3.960 0.000 0.000 0.244 49 G HA3 -0.126 3.834 3.960 0.000 0.000 0.244 49 G C 0.523 174.963 174.900 -0.767 0.000 1.022 49 G CA 1.210 45.652 45.100 -1.096 0.000 0.741 49 G HN 2.341 nan 8.290 nan 0.000 0.508 50 T N -3.643 110.745 114.554 -0.276 0.000 3.209 50 T HA 0.406 4.757 4.350 0.000 0.000 0.295 50 T C 0.470 175.299 174.700 0.215 0.000 0.977 50 T CA 0.185 62.294 62.100 0.016 0.000 0.922 50 T CB 0.680 69.546 68.868 -0.003 0.000 1.152 50 T HN 0.282 nan 8.240 nan 0.000 0.527 51 Q N 1.666 121.718 119.800 0.421 0.000 2.244 51 Q HA 0.378 4.718 4.340 0.000 0.000 0.278 51 Q C 1.568 177.767 176.000 0.330 0.000 1.093 51 Q CA 0.445 56.457 55.803 0.348 0.000 0.916 51 Q CB 1.126 30.081 28.738 0.360 0.000 1.159 51 Q HN 0.520 nan 8.270 nan 0.000 0.384 52 A N 5.094 128.039 122.820 0.208 0.000 1.971 52 A HA -0.240 4.080 4.320 0.000 0.000 0.222 52 A C 1.181 178.860 177.584 0.159 0.000 1.182 52 A CA 2.251 54.386 52.037 0.163 0.000 0.649 52 A CB -0.078 18.990 19.000 0.114 0.000 0.818 52 A HN 0.815 nan 8.150 nan 0.000 0.458 53 D N -2.182 118.320 120.400 0.169 0.000 2.301 53 D HA 0.067 4.707 4.640 0.000 0.000 0.206 53 D C 0.215 176.605 176.300 0.149 0.000 0.979 53 D CA -0.036 54.047 54.000 0.137 0.000 0.874 53 D CB -0.189 40.685 40.800 0.122 0.000 0.968 53 D HN 0.382 nan 8.370 nan 0.000 0.510 54 F N 2.804 122.759 119.950 0.009 0.000 2.533 54 F HA 0.041 4.568 4.527 0.000 0.000 0.378 54 F C 1.136 176.884 175.800 -0.086 0.000 1.070 54 F CA -0.141 57.782 58.000 -0.127 0.000 1.172 54 F CB 0.677 39.438 39.000 -0.398 0.000 1.085 54 F HN -0.371 nan 8.300 nan 0.000 0.552 55 K N 4.550 124.581 120.400 -0.615 0.000 2.399 55 K HA 0.245 4.565 4.320 0.000 0.000 0.204 55 K C 1.111 177.355 176.600 -0.592 0.000 1.023 55 K CA 0.423 56.462 56.287 -0.413 0.000 1.127 55 K CB 0.671 33.035 32.500 -0.227 0.000 0.856 55 K HN 0.714 nan 8.250 nan 0.000 0.514 56 G N 0.435 108.443 108.800 -1.319 0.000 3.899 56 G HA2 0.081 4.041 3.960 0.000 0.000 0.293 56 G HA3 0.081 4.041 3.960 0.000 0.000 0.293 56 G C -0.530 174.212 174.900 -0.263 0.000 1.054 56 G CA -0.247 44.364 45.100 -0.816 0.000 0.846 56 G HN -0.004 nan 8.290 nan 0.000 0.525 57 Y N 1.033 121.324 120.300 -0.016 0.000 2.411 57 Y HA 0.417 4.967 4.550 0.000 0.000 0.333 57 Y C 1.384 177.380 175.900 0.160 0.000 1.186 57 Y CA 0.071 58.333 58.100 0.271 0.000 1.381 57 Y CB 1.064 39.686 38.460 0.269 0.000 1.273 57 Y HN 0.144 nan 8.280 nan 0.000 0.546 58 G N 1.801 110.834 108.800 0.389 0.000 2.588 58 G HA2 0.121 4.081 3.960 0.000 0.000 0.281 58 G HA3 0.121 4.081 3.960 0.000 0.000 0.281 58 G C 0.519 175.534 174.900 0.192 0.000 1.236 58 G CA -0.473 44.771 45.100 0.241 0.000 0.969 58 G HN 0.612 nan 8.290 nan 0.000 0.504 59 E N 0.199 120.482 120.200 0.139 0.000 2.076 59 E HA -0.053 4.297 4.350 0.000 0.000 0.190 59 E C 2.650 179.313 176.600 0.105 0.000 0.979 59 E CA 1.063 57.526 56.400 0.105 0.000 0.807 59 E CB -0.681 29.067 29.700 0.081 0.000 0.761 59 E HN 0.512 nan 8.360 nan 0.000 0.454 60 G N 1.296 110.172 108.800 0.127 0.000 2.440 60 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 60 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 60 G C 1.645 176.630 174.900 0.142 0.000 1.154 60 G CA 1.279 46.460 45.100 0.135 0.000 0.767 60 G HN 0.190 nan 8.290 nan 0.000 0.552 61 M N 0.593 120.295 119.600 0.170 0.000 2.117 61 M HA 0.093 4.573 4.480 0.000 0.000 0.262 61 M C 2.333 178.645 176.300 0.020 0.000 1.065 61 M CA 1.642 57.026 55.300 0.141 0.000 1.114 61 M CB -0.275 32.467 32.600 0.237 0.000 1.361 61 M HN 0.142 nan 8.290 nan 0.000 0.408 62 K N -0.415 119.998 120.400 0.021 0.000 2.155 62 K HA -0.101 4.219 4.320 0.000 0.000 0.203 62 K C 1.715 178.309 176.600 -0.010 0.000 1.052 62 K CA 1.520 57.787 56.287 -0.033 0.000 0.948 62 K CB -0.104 32.402 32.500 0.010 0.000 0.728 62 K HN 0.494 nan 8.250 nan 0.000 0.448 63 E N -0.050 120.168 120.200 0.029 0.000 2.435 63 E HA -0.026 4.324 4.350 0.000 0.000 0.195 63 E C 1.583 178.215 176.600 0.053 0.000 1.029 63 E CA 0.463 56.884 56.400 0.035 0.000 0.865 63 E CB 0.261 29.989 29.700 0.048 0.000 0.833 63 E HN 0.297 nan 8.360 nan 0.000 0.510 64 A N 0.673 123.526 122.820 0.054 0.000 1.984 64 A HA 0.103 4.423 4.320 0.000 0.000 0.214 64 A C 2.270 179.842 177.584 -0.020 0.000 1.173 64 A CA 0.989 53.081 52.037 0.092 0.000 0.673 64 A CB -0.436 18.565 19.000 0.000 0.000 0.830 64 A HN 0.321 nan 8.150 nan 0.000 0.453 65 G N -0.399 108.344 108.800 -0.095 0.000 2.421 65 G HA2 0.121 4.081 3.960 0.000 0.000 0.217 65 G HA3 0.121 4.081 3.960 0.000 0.000 0.217 65 G C 1.632 176.489 174.900 -0.071 0.000 1.143 65 G CA 1.090 46.106 45.100 -0.140 0.000 0.784 65 G HN 0.674 nan 8.290 nan 0.000 0.541 66 A N 0.696 123.495 122.820 -0.035 0.000 1.969 66 A HA 0.076 4.397 4.320 0.000 0.000 0.218 66 A C 2.101 179.682 177.584 -0.005 0.000 1.169 66 A CA 1.389 53.415 52.037 -0.018 0.000 0.635 66 A CB -0.203 18.793 19.000 -0.007 0.000 0.810 66 A HN 0.335 nan 8.150 nan 0.000 0.445 67 K N -0.996 119.418 120.400 0.023 0.000 2.522 67 K HA 0.226 4.546 4.320 0.000 0.000 0.194 67 K C 0.711 177.333 176.600 0.038 0.000 1.026 67 K CA 0.419 56.722 56.287 0.027 0.000 1.119 67 K CB -0.169 32.353 32.500 0.037 0.000 0.856 67 K HN 0.640 nan 8.250 nan 0.000 0.513 68 G N 1.870 110.676 108.800 0.009 0.000 2.165 68 G HA2 -0.221 3.739 3.960 0.000 0.000 0.226 68 G HA3 -0.221 3.739 3.960 0.000 0.000 0.226 68 G C -0.430 174.438 174.900 -0.054 0.000 1.035 68 G CA -0.381 44.705 45.100 -0.022 0.000 0.744 68 G HN 0.215 nan 8.290 nan 0.000 0.501 69 L N 0.988 122.132 121.223 -0.131 0.000 2.281 69 L HA 0.794 5.135 4.340 0.000 0.000 0.285 69 L C 0.364 176.911 176.870 -0.538 0.000 1.074 69 L CA -0.026 54.558 54.840 -0.427 0.000 0.817 69 L CB 0.904 42.481 42.059 -0.802 0.000 1.168 69 L HN 0.946 nan 8.230 nan 0.000 0.434 70 A N 5.176 127.678 122.820 -0.531 0.000 2.356 70 A HA 0.518 4.838 4.320 0.000 0.000 0.310 70 A C -1.402 175.944 177.584 -0.397 0.000 1.075 70 A CA -0.612 51.184 52.037 -0.402 0.000 0.746 70 A CB 0.313 19.204 19.000 -0.181 0.000 1.221 70 A HN 0.776 nan 8.150 nan 0.000 0.443 71 W N 2.182 123.455 121.300 -0.044 0.000 2.322 71 W HA 0.384 5.044 4.660 0.000 0.000 0.328 71 W C 0.213 176.821 176.519 0.149 0.000 1.395 71 W CA 0.652 58.027 57.345 0.050 0.000 1.267 71 W CB 0.662 30.210 29.460 0.146 0.000 1.259 71 W HN 0.862 nan 8.180 nan 0.000 0.560 72 D N -0.564 119.985 120.400 0.249 0.000 2.636 72 D HA 0.148 4.788 4.640 0.000 0.000 0.275 72 D C 0.611 176.362 176.300 -0.915 0.000 1.130 72 D CA -0.811 53.138 54.000 -0.084 0.000 1.031 72 D CB 0.816 41.636 40.800 0.034 0.000 1.451 72 D HN 0.412 nan 8.370 nan 0.000 0.505 73 E N -0.338 119.087 120.200 -1.291 0.000 2.072 73 E HA -0.263 4.087 4.350 0.000 0.000 0.191 73 E C 1.534 177.902 176.600 -0.387 0.000 0.985 73 E CA 1.247 56.806 56.400 -1.402 0.000 0.801 73 E CB 0.101 29.169 29.700 -1.054 0.000 0.750 73 E HN 0.590 nan 8.360 nan 0.000 0.452 74 E N -0.482 119.631 120.200 -0.144 0.000 2.033 74 E HA -0.280 4.070 4.350 0.000 0.000 0.199 74 E C 1.913 178.534 176.600 0.035 0.000 1.011 74 E CA 1.866 58.259 56.400 -0.011 0.000 0.815 74 E CB -0.149 29.556 29.700 0.008 0.000 0.755 74 E HN 0.455 nan 8.360 nan 0.000 0.451 75 H N -1.066 118.071 119.070 0.112 0.000 2.428 75 H HA -0.031 4.525 4.556 0.000 0.000 0.296 75 H C 1.583 177.022 175.328 0.186 0.000 1.062 75 H CA 1.368 57.571 56.048 0.258 0.000 1.350 75 H CB -0.363 29.540 29.762 0.236 0.000 1.403 75 H HN 0.249 nan 8.280 nan 0.000 0.533 76 F N 0.954 121.002 119.950 0.164 0.000 2.046 76 F HA -0.248 4.279 4.527 0.000 0.000 0.297 76 F C 2.183 177.944 175.800 -0.064 0.000 1.123 76 F CA 1.210 59.214 58.000 0.007 0.000 1.199 76 F CB -0.726 38.198 39.000 -0.127 0.000 0.972 76 F HN -0.065 nan 8.300 nan 0.000 0.474 77 V N 0.681 120.551 119.914 -0.074 0.000 2.392 77 V HA -0.318 3.802 4.120 0.000 0.000 0.249 77 V C 2.462 178.437 176.094 -0.199 0.000 1.059 77 V CA 2.032 64.201 62.300 -0.219 0.000 1.051 77 V CB -0.729 30.951 31.823 -0.237 0.000 0.658 77 V HN 0.424 nan 8.190 nan 0.000 0.455 78 Q N -1.128 118.627 119.800 -0.076 0.000 2.046 78 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 78 Q C 2.138 178.112 176.000 -0.042 0.000 0.975 78 Q CA 1.984 57.816 55.803 0.047 0.000 0.836 78 Q CB -0.549 28.392 28.738 0.339 0.000 0.896 78 Q HN 0.783 nan 8.270 nan 0.000 0.428 79 Y N 1.856 121.826 120.300 -0.550 0.000 2.145 79 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 79 Y C 2.158 177.837 175.900 -0.369 0.000 1.145 79 Y CA 1.792 59.489 58.100 -0.673 0.000 1.148 79 Y CB -0.253 37.625 38.460 -0.971 0.000 0.981 79 Y HN -0.012 nan 8.280 nan 0.000 0.507 80 V N -1.113 118.468 119.914 -0.555 0.000 2.913 80 V HA -0.211 3.909 4.120 0.000 0.000 0.260 80 V C 1.667 177.527 176.094 -0.391 0.000 1.098 80 V CA 1.896 63.875 62.300 -0.535 0.000 1.121 80 V CB -0.808 30.705 31.823 -0.517 0.000 0.714 80 V HN 0.537 nan 8.190 nan 0.000 0.487 81 Q N 0.375 119.990 119.800 -0.309 0.000 2.187 81 Q HA 0.083 4.423 4.340 0.000 0.000 0.199 81 Q C 0.442 176.310 176.000 -0.219 0.000 0.957 81 Q CA 1.230 56.896 55.803 -0.227 0.000 0.857 81 Q CB 0.252 28.904 28.738 -0.143 0.000 0.929 81 Q HN 0.722 nan 8.270 nan 0.000 0.453 82 D N -1.486 118.788 120.400 -0.211 0.000 2.312 82 D HA 0.120 4.760 4.640 0.000 0.000 0.229 82 D C -2.436 173.778 176.300 -0.144 0.000 1.337 82 D CA -1.443 52.464 54.000 -0.154 0.000 0.964 82 D CB 1.426 42.192 40.800 -0.057 0.000 1.456 82 D HN -0.247 nan 8.370 nan 0.000 0.547 83 P HA -0.097 nan 4.420 nan 0.000 0.215 83 P C 1.376 178.761 177.300 0.142 0.000 1.153 83 P CA 1.303 64.212 63.100 -0.318 0.000 0.853 83 P CB 0.480 31.942 31.700 -0.397 0.000 0.788 84 T N -0.550 114.057 114.554 0.089 0.000 2.701 84 T HA -0.158 4.192 4.350 0.000 0.000 0.263 84 T C 1.784 176.571 174.700 0.145 0.000 1.040 84 T CA 1.328 63.506 62.100 0.130 0.000 1.147 84 T CB -0.554 68.358 68.868 0.074 0.000 0.865 84 T HN 0.163 nan 8.240 nan 0.000 0.426 85 K N 0.095 120.562 120.400 0.111 0.000 2.009 85 K HA -0.139 4.182 4.320 0.000 0.000 0.210 85 K C 2.115 178.806 176.600 0.152 0.000 1.049 85 K CA 1.517 57.865 56.287 0.102 0.000 0.929 85 K CB -0.397 32.146 32.500 0.072 0.000 0.714 85 K HN 0.302 nan 8.250 nan 0.000 0.440 86 F N 1.635 121.646 119.950 0.101 0.000 2.091 86 F HA -0.226 4.301 4.527 0.000 0.000 0.299 86 F C 1.725 177.659 175.800 0.224 0.000 1.103 86 F CA 1.576 59.682 58.000 0.176 0.000 1.228 86 F CB -0.157 39.001 39.000 0.263 0.000 0.984 86 F HN 0.003 nan 8.300 nan 0.000 0.477 87 L N -0.286 121.154 121.223 0.363 0.000 2.217 87 L HA -0.157 4.183 4.340 0.000 0.000 0.211 87 L C 2.323 179.262 176.870 0.115 0.000 1.107 87 L CA 1.100 56.093 54.840 0.255 0.000 0.783 87 L CB -0.542 41.732 42.059 0.358 0.000 0.919 87 L HN 0.109 nan 8.230 nan 0.000 0.442 88 K N 0.054 120.506 120.400 0.088 0.000 2.031 88 K HA -0.137 4.184 4.320 0.000 0.000 0.205 88 K C 1.958 178.560 176.600 0.002 0.000 1.049 88 K CA 1.226 57.542 56.287 0.048 0.000 0.939 88 K CB 0.030 32.558 32.500 0.046 0.000 0.717 88 K HN 0.301 nan 8.250 nan 0.000 0.438 89 E N -0.054 120.126 120.200 -0.033 0.000 2.001 89 E HA -0.236 4.114 4.350 0.000 0.000 0.195 89 E C 1.916 178.458 176.600 -0.098 0.000 1.002 89 E CA 1.458 57.815 56.400 -0.071 0.000 0.819 89 E CB -0.359 29.285 29.700 -0.093 0.000 0.769 89 E HN 0.236 nan 8.360 nan 0.000 0.454 90 Y N 1.464 121.589 120.300 -0.291 0.000 2.030 90 Y HA -0.347 4.203 4.550 0.000 0.000 0.272 90 Y C 2.800 178.614 175.900 -0.143 0.000 1.185 90 Y CA 2.299 60.239 58.100 -0.268 0.000 1.120 90 Y CB -0.666 37.529 38.460 -0.440 0.000 0.955 90 Y HN 0.032 nan 8.280 nan 0.000 0.495 91 T N -1.039 113.559 114.554 0.073 0.000 2.929 91 T HA 0.009 4.359 4.350 0.000 0.000 0.271 91 T C 1.641 176.316 174.700 -0.041 0.000 1.085 91 T CA 1.891 64.017 62.100 0.043 0.000 1.125 91 T CB -1.018 67.902 68.868 0.087 0.000 0.874 91 T HN 0.839 nan 8.240 nan 0.000 0.494 92 G N 0.837 109.600 108.800 -0.062 0.000 2.363 92 G HA2 -0.255 3.705 3.960 0.000 0.000 0.238 92 G HA3 -0.255 3.705 3.960 0.000 0.000 0.238 92 G C 0.145 175.028 174.900 -0.028 0.000 1.062 92 G CA 0.391 45.454 45.100 -0.063 0.000 0.629 92 G HN 0.646 nan 8.290 nan 0.000 0.514 93 D N 0.766 121.161 120.400 -0.007 0.000 2.346 93 D HA 0.507 5.148 4.640 0.000 0.000 0.236 93 D C 1.474 177.780 176.300 0.011 0.000 1.259 93 D CA 0.836 54.840 54.000 0.007 0.000 0.898 93 D CB 0.902 41.716 40.800 0.024 0.000 1.178 93 D HN 0.684 nan 8.370 nan 0.000 0.457 94 A N 1.241 124.070 122.820 0.015 0.000 2.074 94 A HA 0.017 4.338 4.320 0.000 0.000 0.200 94 A C 1.350 178.951 177.584 0.027 0.000 1.335 94 A CA 0.130 52.178 52.037 0.017 0.000 0.922 94 A CB 0.082 19.088 19.000 0.010 0.000 0.972 94 A HN 0.598 nan 8.150 nan 0.000 0.475 95 K N 0.459 120.876 120.400 0.029 0.000 2.520 95 K HA 0.577 4.897 4.320 0.000 0.000 0.205 95 K C 0.308 176.937 176.600 0.048 0.000 1.035 95 K CA 0.323 56.631 56.287 0.035 0.000 1.188 95 K CB 0.060 32.578 32.500 0.029 0.000 0.894 95 K HN 0.228 nan 8.250 nan 0.000 0.497 96 A N 1.737 124.591 122.820 0.057 0.000 2.409 96 A HA 0.309 4.629 4.320 0.000 0.000 0.262 96 A C -0.576 177.064 177.584 0.094 0.000 1.113 96 A CA -0.313 51.771 52.037 0.079 0.000 0.790 96 A CB 0.517 19.570 19.000 0.088 0.000 1.046 96 A HN 0.320 nan 8.150 nan 0.000 0.496 97 K N 1.575 122.039 120.400 0.107 0.000 2.316 97 K HA 0.619 4.939 4.320 0.000 0.000 0.251 97 K C 0.046 176.739 176.600 0.156 0.000 0.934 97 K CA 0.117 56.473 56.287 0.115 0.000 0.802 97 K CB 1.788 34.343 32.500 0.091 0.000 1.171 97 K HN 0.804 nan 8.250 nan 0.000 0.426 98 G N 2.418 111.320 108.800 0.169 0.000 2.367 98 G HA2 0.260 4.220 3.960 0.000 0.000 0.314 98 G HA3 0.260 4.220 3.960 0.000 0.000 0.314 98 G C -0.227 174.784 174.900 0.185 0.000 1.130 98 G CA -0.530 44.703 45.100 0.223 0.000 0.864 98 G HN 0.684 nan 8.290 nan 0.000 0.486 99 K N 1.128 121.661 120.400 0.222 0.000 2.426 99 K HA 0.085 4.405 4.320 0.000 0.000 0.193 99 K C 1.087 177.786 176.600 0.164 0.000 1.028 99 K CA -0.065 56.332 56.287 0.184 0.000 1.047 99 K CB 0.218 32.844 32.500 0.210 0.000 0.821 99 K HN 0.529 nan 8.250 nan 0.000 0.513 100 M N 2.571 122.282 119.600 0.184 0.000 2.266 100 M HA 0.000 4.480 4.480 0.000 0.000 0.340 100 M C 0.079 176.435 176.300 0.094 0.000 1.486 100 M CA 0.376 55.763 55.300 0.144 0.000 1.209 100 M CB 0.555 33.259 32.600 0.174 0.000 1.714 100 M HN -0.069 nan 8.290 nan 0.000 0.459 101 T N 3.115 117.725 114.554 0.094 0.000 3.591 101 T HA 0.367 4.718 4.350 0.000 0.000 0.232 101 T C -0.757 174.029 174.700 0.144 0.000 1.116 101 T CA -0.454 61.695 62.100 0.082 0.000 1.063 101 T CB -0.786 68.120 68.868 0.064 0.000 1.227 101 T HN 0.556 nan 8.240 nan 0.000 0.685 102 F N 0.459 120.370 119.950 -0.064 0.000 2.641 102 F HA 0.617 5.144 4.527 0.000 0.000 0.308 102 F C -1.828 173.903 175.800 -0.114 0.000 1.105 102 F CA -1.245 56.708 58.000 -0.078 0.000 0.964 102 F CB 1.808 40.764 39.000 -0.074 0.000 1.294 102 F HN 0.050 nan 8.300 nan 0.000 0.442 103 K N 5.265 124.959 120.400 -1.176 0.000 2.541 103 K HA 0.489 4.809 4.320 0.000 0.000 0.250 103 K C -1.894 174.086 176.600 -1.033 0.000 0.950 103 K CA -0.996 54.786 56.287 -0.843 0.000 0.805 103 K CB 2.488 34.712 32.500 -0.461 0.000 1.166 103 K HN 0.546 nan 8.250 nan 0.000 0.430 104 L N 4.480 125.338 121.223 -0.609 0.000 2.278 104 L HA 0.177 4.517 4.340 0.000 0.000 0.287 104 L C 1.002 177.737 176.870 -0.225 0.000 1.072 104 L CA 0.274 54.927 54.840 -0.312 0.000 0.819 104 L CB 0.537 42.547 42.059 -0.081 0.000 1.176 104 L HN 0.504 nan 8.230 nan 0.000 0.435 105 K N 3.425 123.720 120.400 -0.175 0.000 1.973 105 K HA -0.020 4.300 4.320 0.000 0.000 0.210 105 K C 0.104 176.661 176.600 -0.071 0.000 1.045 105 K CA 1.111 57.327 56.287 -0.118 0.000 0.937 105 K CB -0.161 32.285 32.500 -0.091 0.000 0.721 105 K HN 0.532 nan 8.250 nan 0.000 0.438 106 K N 2.203 122.580 120.400 -0.038 0.000 2.412 106 K HA -0.022 4.298 4.320 0.000 0.000 0.284 106 K C 0.986 177.579 176.600 -0.011 0.000 1.046 106 K CA 0.089 56.371 56.287 -0.010 0.000 0.999 106 K CB 0.780 33.289 32.500 0.015 0.000 0.941 106 K HN 0.196 nan 8.250 nan 0.000 0.474 107 E N 3.045 123.241 120.200 -0.007 0.000 2.268 107 E HA -0.198 4.152 4.350 0.000 0.000 0.195 107 E C 1.603 178.219 176.600 0.026 0.000 0.995 107 E CA 0.970 57.353 56.400 -0.028 0.000 0.836 107 E CB 0.161 29.865 29.700 0.006 0.000 0.763 107 E HN 0.747 nan 8.360 nan 0.000 0.491 108 A N 1.358 124.237 122.820 0.098 0.000 1.877 108 A HA -0.205 4.115 4.320 0.000 0.000 0.216 108 A C 1.820 179.495 177.584 0.152 0.000 1.186 108 A CA 1.717 53.853 52.037 0.165 0.000 0.620 108 A CB -0.440 18.630 19.000 0.116 0.000 0.822 108 A HN 0.260 nan 8.150 nan 0.000 0.443 109 D N 0.137 120.598 120.400 0.102 0.000 2.218 109 D HA -0.059 4.581 4.640 0.000 0.000 0.204 109 D C 2.161 178.554 176.300 0.155 0.000 0.976 109 D CA 1.287 55.359 54.000 0.120 0.000 0.853 109 D CB -0.291 40.566 40.800 0.095 0.000 0.939 109 D HN 0.450 nan 8.370 nan 0.000 0.481 110 A N 1.016 123.881 122.820 0.075 0.000 1.902 110 A HA -0.206 4.114 4.320 0.000 0.000 0.217 110 A C 1.924 179.643 177.584 0.225 0.000 1.181 110 A CA 1.253 53.334 52.037 0.072 0.000 0.623 110 A CB -0.668 18.226 19.000 -0.176 0.000 0.818 110 A HN 0.276 nan 8.150 nan 0.000 0.443 111 H N -0.240 118.985 119.070 0.258 0.000 2.395 111 H HA -0.042 4.514 4.556 0.000 0.000 0.299 111 H C 1.928 177.423 175.328 0.279 0.000 1.070 111 H CA 1.614 57.822 56.048 0.267 0.000 1.356 111 H CB -0.315 29.546 29.762 0.164 0.000 1.401 111 H HN 0.496 nan 8.280 nan 0.000 0.524 112 N N 0.653 119.550 118.700 0.329 0.000 2.120 112 N HA -0.074 4.666 4.740 0.000 0.000 0.188 112 N C 2.089 177.750 175.510 0.252 0.000 1.024 112 N CA 0.691 53.885 53.050 0.241 0.000 0.852 112 N CB -0.246 38.345 38.487 0.172 0.000 1.003 112 N HN 0.280 nan 8.380 nan 0.000 0.424 113 I N -0.412 120.342 120.570 0.308 0.000 2.315 113 I HA -0.233 3.937 4.170 0.000 0.000 0.248 113 I C 2.159 178.412 176.117 0.228 0.000 1.117 113 I CA 0.743 62.247 61.300 0.340 0.000 1.404 113 I CB -0.191 38.093 38.000 0.473 0.000 1.071 113 I HN 0.397 nan 8.210 nan 0.000 0.419 114 W N 2.153 123.495 121.300 0.071 0.000 2.374 114 W HA -0.203 4.457 4.660 0.000 0.000 0.288 114 W C 2.344 178.795 176.519 -0.112 0.000 1.218 114 W CA 1.634 58.845 57.345 -0.222 0.000 1.245 114 W CB 0.048 29.431 29.460 -0.128 0.000 1.126 114 W HN 0.124 nan 8.180 nan 0.000 0.545 115 A N -0.606 122.261 122.820 0.077 0.000 2.014 115 A HA -0.226 4.094 4.320 0.000 0.000 0.218 115 A C 1.660 179.198 177.584 -0.076 0.000 1.163 115 A CA 1.336 53.375 52.037 0.004 0.000 0.652 115 A CB -1.282 17.794 19.000 0.127 0.000 0.808 115 A HN 0.478 nan 8.150 nan 0.000 0.449 116 Y N 0.369 120.564 120.300 -0.174 0.000 2.337 116 Y HA 0.061 4.611 4.550 0.000 0.000 0.293 116 Y C 1.706 177.399 175.900 -0.345 0.000 1.123 116 Y CA 1.071 59.047 58.100 -0.208 0.000 1.201 116 Y CB -0.192 38.173 38.460 -0.159 0.000 1.011 116 Y HN 0.197 nan 8.280 nan 0.000 0.545 117 L N -0.261 120.589 121.223 -0.622 0.000 2.156 117 L HA -0.173 4.167 4.340 0.000 0.000 0.208 117 L C 2.245 178.664 176.870 -0.752 0.000 1.095 117 L CA 1.200 55.553 54.840 -0.812 0.000 0.770 117 L CB -0.479 41.041 42.059 -0.898 0.000 0.914 117 L HN 0.229 nan 8.230 nan 0.000 0.439 118 Q N -0.462 118.906 119.800 -0.720 0.000 2.245 118 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 118 Q C 2.096 177.885 176.000 -0.353 0.000 0.955 118 Q CA 0.964 56.447 55.803 -0.532 0.000 0.870 118 Q CB 0.084 28.556 28.738 -0.444 0.000 0.945 118 Q HN 0.482 nan 8.270 nan 0.000 0.461 119 Q N 0.268 119.862 119.800 -0.343 0.000 2.187 119 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 119 Q C 1.552 177.387 176.000 -0.275 0.000 0.957 119 Q CA 1.366 57.023 55.803 -0.243 0.000 0.857 119 Q CB 0.607 29.249 28.738 -0.160 0.000 0.929 119 Q HN 0.330 nan 8.270 nan 0.000 0.453 120 V N -5.204 114.452 119.914 -0.431 0.000 3.411 120 V HA 0.572 4.692 4.120 0.000 0.000 0.287 120 V C 0.857 176.798 176.094 -0.255 0.000 1.543 120 V CA 0.340 62.430 62.300 -0.349 0.000 1.028 120 V CB 0.669 32.220 31.823 -0.454 0.000 0.840 120 V HN 0.145 nan 8.190 nan 0.000 0.435 121 A N 0.255 122.856 122.820 -0.366 0.000 2.503 121 A HA 0.655 4.976 4.320 0.000 0.000 0.263 121 A C 0.501 177.812 177.584 -0.455 0.000 1.258 121 A CA 0.105 51.954 52.037 -0.313 0.000 0.936 121 A CB 0.214 18.952 19.000 -0.438 0.000 1.070 121 A HN 0.374 nan 8.150 nan 0.000 0.522 122 V N 1.457 121.162 119.914 -0.349 0.000 2.432 122 V HA 0.184 4.304 4.120 0.000 0.000 0.271 122 V C 0.740 176.663 176.094 -0.285 0.000 1.046 122 V CA -0.365 61.741 62.300 -0.324 0.000 0.945 122 V CB 0.843 32.527 31.823 -0.233 0.000 0.992 122 V HN 0.545 nan 8.190 nan 0.000 0.471 123 R N 7.758 128.041 120.500 -0.362 0.000 2.272 123 R HA 0.278 4.618 4.340 0.000 0.000 0.334 123 R C -1.482 174.756 176.300 -0.103 0.000 1.117 123 R CA -1.167 54.787 56.100 -0.243 0.000 0.966 123 R CB 0.360 30.488 30.300 -0.287 0.000 1.049 123 R HN 0.657 nan 8.270 nan 0.000 0.477 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 124 P CB 0.000 31.696 31.700 -0.006 0.000 0.726