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 1cxa_1_A 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 0.000 176.064 176.000 0.106 0.000 1.003 1 Q CA 0.000 55.896 55.803 0.156 0.000 1.022 1 Q CB 0.000 28.825 28.738 0.146 0.000 1.108 2 E N 0.229 120.488 120.200 0.098 0.000 2.479 2 E HA 0.197 4.547 4.350 -0.000 0.000 0.193 2 E C 0.363 176.994 176.600 0.051 0.000 1.049 2 E CA 0.304 56.731 56.400 0.045 0.000 0.870 2 E CB 0.715 30.413 29.700 -0.003 0.000 0.944 2 E HN 0.258 nan 8.360 nan 0.000 0.492 3 G N 0.542 109.409 108.800 0.110 0.000 2.547 3 G HA2 0.035 3.995 3.960 -0.000 0.000 0.291 3 G HA3 0.035 3.995 3.960 -0.000 0.000 0.291 3 G C -0.621 174.335 174.900 0.092 0.000 1.211 3 G CA -0.449 44.724 45.100 0.122 0.000 0.950 3 G HN -0.034 nan 8.290 nan 0.000 0.504 4 D N 1.055 121.506 120.400 0.084 0.000 2.396 4 D HA 0.067 4.706 4.640 -0.000 0.000 0.225 4 D C -0.955 175.383 176.300 0.062 0.000 1.121 4 D CA -2.498 51.536 54.000 0.058 0.000 0.853 4 D CB 1.835 42.659 40.800 0.041 0.000 1.043 4 D HN -0.279 nan 8.370 nan 0.000 0.500 5 P HA -0.135 nan 4.420 nan 0.000 0.217 5 P C 0.665 177.984 177.300 0.032 0.000 1.150 5 P CA 0.631 63.786 63.100 0.091 0.000 0.832 5 P CB 0.384 32.137 31.700 0.087 0.000 0.787 6 E N 0.211 120.414 120.200 0.004 0.000 2.152 6 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 6 E C 2.146 178.706 176.600 -0.066 0.000 0.983 6 E CA 1.332 57.707 56.400 -0.041 0.000 0.818 6 E CB -1.500 28.188 29.700 -0.018 0.000 0.758 6 E HN 0.317 nan 8.360 nan 0.000 0.467 7 A N 0.559 123.363 122.820 -0.027 0.000 2.014 7 A HA 0.321 4.641 4.320 -0.000 0.000 0.218 7 A C 2.708 180.271 177.584 -0.034 0.000 1.163 7 A CA 1.589 53.614 52.037 -0.021 0.000 0.652 7 A CB -0.517 18.491 19.000 0.014 0.000 0.808 7 A HN 0.563 nan 8.150 nan 0.000 0.449 8 G N -0.591 108.186 108.800 -0.037 0.000 2.408 8 G HA2 0.135 4.095 3.960 -0.000 0.000 0.215 8 G HA3 0.135 4.095 3.960 -0.000 0.000 0.215 8 G C 1.682 176.413 174.900 -0.281 0.000 1.156 8 G CA 1.007 46.091 45.100 -0.026 0.000 0.793 8 G HN 0.679 nan 8.290 nan 0.000 0.535 9 A N 0.888 123.329 122.820 -0.631 0.000 1.940 9 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 9 A C 2.533 179.884 177.584 -0.389 0.000 1.176 9 A CA 2.837 54.231 52.037 -1.072 0.000 0.631 9 A CB -0.623 17.926 19.000 -0.752 0.000 0.814 9 A HN 0.543 nan 8.150 nan 0.000 0.446 10 K N -0.812 119.465 120.400 -0.204 0.000 2.116 10 K HA 0.405 4.725 4.320 -0.000 0.000 0.203 10 K C 2.239 178.815 176.600 -0.039 0.000 1.052 10 K CA 1.471 57.704 56.287 -0.089 0.000 0.952 10 K CB -1.179 31.284 32.500 -0.061 0.000 0.729 10 K HN 0.891 nan 8.250 nan 0.000 0.446 11 A N -0.532 122.274 122.820 -0.023 0.000 2.168 11 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 11 A C 1.954 179.561 177.584 0.038 0.000 1.152 11 A CA 0.959 53.004 52.037 0.013 0.000 0.716 11 A CB -0.593 18.432 19.000 0.042 0.000 0.794 11 A HN 0.540 nan 8.150 nan 0.000 0.465 12 F N 1.572 121.481 119.950 -0.069 0.000 2.451 12 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 12 F C 2.120 177.922 175.800 0.003 0.000 1.101 12 F CA 1.362 59.362 58.000 -0.001 0.000 1.436 12 F CB -0.656 38.359 39.000 0.024 0.000 1.074 12 F HN 0.289 nan 8.300 nan 0.000 0.553 13 N N -0.149 118.545 118.700 -0.011 0.000 2.272 13 N HA -0.226 4.514 4.740 -0.000 0.000 0.185 13 N C 1.743 177.166 175.510 -0.146 0.000 1.014 13 N CA 1.355 54.372 53.050 -0.054 0.000 0.870 13 N CB -0.441 38.030 38.487 -0.026 0.000 0.975 13 N HN 0.602 nan 8.380 nan 0.000 0.433 14 Q N -0.551 119.147 119.800 -0.169 0.000 2.167 14 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 14 Q C 2.241 178.096 176.000 -0.242 0.000 0.970 14 Q CA 1.529 57.225 55.803 -0.178 0.000 0.855 14 Q CB -0.224 28.427 28.738 -0.145 0.000 0.911 14 Q HN 0.672 nan 8.270 nan 0.000 0.438 15 C N 0.785 119.827 119.300 -0.430 0.000 2.495 15 C HA -0.029 4.431 4.460 -0.000 0.000 0.275 15 C C 2.381 177.156 174.990 -0.357 0.000 1.392 15 C CA 0.233 58.977 59.018 -0.456 0.000 1.766 15 C CB -0.913 26.295 27.740 -0.886 0.000 1.933 15 C HN 0.572 nan 8.230 nan 0.000 0.519 16 Q N 1.386 120.966 119.800 -0.366 0.000 2.500 16 Q HA -0.109 4.231 4.340 -0.000 0.000 0.213 16 Q C 1.314 177.285 176.000 -0.047 0.000 0.974 16 Q CA 1.558 57.306 55.803 -0.091 0.000 0.918 16 Q CB -0.739 28.024 28.738 0.042 0.000 0.980 16 Q HN 0.546 nan 8.270 nan 0.000 0.505 17 T N -0.276 114.226 114.554 -0.088 0.000 2.915 17 T HA -0.075 4.274 4.350 -0.000 0.000 0.269 17 T C 1.448 176.103 174.700 -0.075 0.000 1.071 17 T CA 1.248 63.305 62.100 -0.072 0.000 1.132 17 T CB -0.033 68.780 68.868 -0.093 0.000 0.878 17 T HN 0.495 nan 8.240 nan 0.000 0.479 18 C N -0.702 118.533 119.300 -0.108 0.000 3.545 18 C HA 0.338 4.798 4.460 -0.000 0.000 0.368 18 C C 0.889 175.707 174.990 -0.286 0.000 1.400 18 C CA -0.699 58.197 59.018 -0.203 0.000 1.848 18 C CB -0.114 27.447 27.740 -0.298 0.000 2.576 18 C HN 0.516 nan 8.230 nan 0.000 0.683 19 H N -0.854 118.193 119.070 -0.038 0.000 2.754 19 H HA 0.753 5.309 4.556 -0.000 0.000 0.352 19 H C -0.966 174.432 175.328 0.116 0.000 1.213 19 H CA -0.237 55.826 56.048 0.025 0.000 1.244 19 H CB 1.879 31.679 29.762 0.062 0.000 1.843 19 H HN -0.050 nan 8.280 nan 0.000 0.587 20 V N 1.409 121.515 119.914 0.320 0.000 3.120 20 V HA 0.291 4.411 4.120 -0.000 0.000 0.303 20 V C -1.060 175.157 176.094 0.206 0.000 1.238 20 V CA -0.605 61.844 62.300 0.249 0.000 1.008 20 V CB 2.753 34.662 31.823 0.143 0.000 1.064 20 V HN 0.507 nan 8.190 nan 0.000 0.434 21 I N 4.914 125.561 120.570 0.129 0.000 2.359 21 I HA 0.507 4.677 4.170 -0.000 0.000 0.284 21 I C -0.963 175.161 176.117 0.012 0.000 1.018 21 I CA -0.656 60.680 61.300 0.060 0.000 1.173 21 I CB 1.662 39.614 38.000 -0.078 0.000 1.326 21 I HN 0.208 nan 8.210 nan 0.000 0.462 22 V N 5.491 125.392 119.914 -0.022 0.000 2.409 22 V HA 0.163 4.283 4.120 -0.000 0.000 0.290 22 V C -0.233 175.579 176.094 -0.471 0.000 1.017 22 V CA -0.842 61.361 62.300 -0.161 0.000 0.841 22 V CB 1.731 33.512 31.823 -0.070 0.000 1.003 22 V HN 0.782 nan 8.190 nan 0.000 0.426 23 D N 2.774 122.718 120.400 -0.759 0.000 2.352 23 D HA -0.021 4.619 4.640 -0.000 0.000 0.238 23 D C 0.765 176.675 176.300 -0.651 0.000 1.286 23 D CA -0.222 52.970 54.000 -1.346 0.000 0.923 23 D CB 0.717 41.021 40.800 -0.826 0.000 1.146 23 D HN 0.398 nan 8.370 nan 0.000 0.471 24 D N -0.560 119.573 120.400 -0.445 0.000 2.264 24 D HA -0.104 4.535 4.640 -0.000 0.000 0.208 24 D C 2.077 178.306 176.300 -0.118 0.000 0.966 24 D CA 1.634 55.541 54.000 -0.156 0.000 0.864 24 D CB -0.546 40.240 40.800 -0.024 0.000 0.933 24 D HN 0.652 nan 8.370 nan 0.000 0.499 25 S N -0.245 115.372 115.700 -0.138 0.000 2.453 25 S HA 0.219 4.689 4.470 -0.000 0.000 0.231 25 S C 1.763 176.310 174.600 -0.088 0.000 1.005 25 S CA 1.473 59.620 58.200 -0.089 0.000 0.949 25 S CB 0.036 63.187 63.200 -0.082 0.000 0.774 25 S HN 0.284 nan 8.310 nan 0.000 0.510 26 G N -0.432 108.292 108.800 -0.128 0.000 2.154 26 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.186 26 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.186 26 G C 0.132 174.975 174.900 -0.095 0.000 1.000 26 G CA 0.150 45.191 45.100 -0.098 0.000 0.664 26 G HN 0.567 nan 8.290 nan 0.000 0.513 27 T N 2.126 116.608 114.554 -0.121 0.000 2.806 27 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 27 T C 0.553 175.196 174.700 -0.095 0.000 0.966 27 T CA 0.330 62.376 62.100 -0.090 0.000 1.060 27 T CB 1.343 70.162 68.868 -0.082 0.000 0.927 27 T HN 0.179 nan 8.240 nan 0.000 0.485 28 T N 4.408 118.930 114.554 -0.053 0.000 2.751 28 T HA 0.180 4.530 4.350 -0.000 0.000 0.290 28 T C 1.532 176.217 174.700 -0.025 0.000 0.919 28 T CA -0.151 61.930 62.100 -0.032 0.000 1.136 28 T CB -0.046 68.821 68.868 -0.002 0.000 0.875 28 T HN 0.458 nan 8.240 nan 0.000 0.532 29 I N 1.727 122.277 120.570 -0.034 0.000 2.852 29 I HA 0.271 4.440 4.170 -0.000 0.000 0.264 29 I C 1.254 177.377 176.117 0.011 0.000 1.179 29 I CA 0.198 61.483 61.300 -0.025 0.000 1.480 29 I CB 0.096 38.062 38.000 -0.057 0.000 1.111 29 I HN 0.589 nan 8.210 nan 0.000 0.441 30 A N 0.136 122.974 122.820 0.029 0.000 2.604 30 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 30 A C -0.091 177.603 177.584 0.183 0.000 1.067 30 A CA -0.035 52.064 52.037 0.103 0.000 0.683 30 A CB 0.683 19.688 19.000 0.009 0.000 1.281 30 A HN 0.401 nan 8.150 nan 0.000 0.407 31 G N 0.365 109.301 108.800 0.226 0.000 2.846 31 G HA2 0.001 3.961 3.960 -0.000 0.000 0.660 31 G HA3 0.001 3.961 3.960 -0.000 0.000 0.660 31 G C 0.242 175.205 174.900 0.105 0.000 1.464 31 G CA 0.294 45.506 45.100 0.186 0.000 0.891 31 G HN 0.919 nan 8.290 nan 0.000 0.552 32 R N 0.045 120.592 120.500 0.078 0.000 1.966 32 R HA 0.351 4.691 4.340 -0.000 0.000 0.191 32 R C 2.123 178.450 176.300 0.044 0.000 1.542 32 R CA 1.526 57.656 56.100 0.050 0.000 1.210 32 R CB -0.711 29.610 30.300 0.035 0.000 1.039 32 R HN 1.445 nan 8.270 nan 0.000 0.476 33 N N -0.142 118.581 118.700 0.038 0.000 2.217 33 N HA 0.346 5.086 4.740 -0.000 0.000 0.239 33 N C -0.218 175.311 175.510 0.033 0.000 1.330 33 N CA 0.419 53.489 53.050 0.034 0.000 0.838 33 N CB 0.817 39.318 38.487 0.023 0.000 1.287 33 N HN 0.408 nan 8.380 nan 0.000 0.498 34 A N 0.306 123.146 122.820 0.033 0.000 2.546 34 A HA 0.442 4.762 4.320 -0.000 0.000 0.243 34 A C 1.218 178.813 177.584 0.019 0.000 1.063 34 A CA 0.395 52.440 52.037 0.013 0.000 0.757 34 A CB 0.210 19.207 19.000 -0.005 0.000 0.991 34 A HN 0.382 nan 8.150 nan 0.000 0.503 35 K N 1.386 121.798 120.400 0.020 0.000 2.412 35 K HA 0.064 4.383 4.320 -0.000 0.000 0.202 35 K C 1.919 178.578 176.600 0.099 0.000 1.102 35 K CA 0.869 57.195 56.287 0.064 0.000 1.027 35 K CB -0.017 32.524 32.500 0.069 0.000 0.931 35 K HN 0.866 nan 8.250 nan 0.000 0.557 36 T N 0.829 115.395 114.554 0.021 0.000 2.649 36 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 36 T C 1.302 176.019 174.700 0.027 0.000 1.036 36 T CA 1.836 63.956 62.100 0.033 0.000 1.157 36 T CB -0.282 68.558 68.868 -0.048 0.000 0.861 36 T HN 0.597 nan 8.240 nan 0.000 0.445 37 G N 1.403 110.002 108.800 -0.336 0.000 2.552 37 G HA2 0.570 4.530 3.960 -0.000 0.000 0.318 37 G HA3 0.570 4.530 3.960 -0.000 0.000 0.318 37 G C -2.869 171.541 174.900 -0.816 0.000 1.240 37 G CA -1.452 43.186 45.100 -0.769 0.000 1.002 37 G HN 0.079 nan 8.290 nan 0.000 0.493 38 P HA 0.146 nan 4.420 nan 0.000 0.278 38 P C -0.553 176.749 177.300 0.004 0.000 1.258 38 P CA -0.851 61.864 63.100 -0.643 0.000 0.811 38 P CB 0.801 32.130 31.700 -0.617 0.000 1.063 39 N N 1.335 120.076 118.700 0.067 0.000 2.468 39 N HA -0.028 4.712 4.740 -0.000 0.000 0.265 39 N C 0.420 176.007 175.510 0.127 0.000 1.199 39 N CA 0.155 53.285 53.050 0.133 0.000 0.928 39 N CB -0.247 38.320 38.487 0.133 0.000 1.059 39 N HN 0.142 nan 8.380 nan 0.000 0.467 40 L N 4.049 125.342 121.223 0.116 0.000 2.612 40 L HA 0.149 4.488 4.340 -0.000 0.000 0.230 40 L C -0.133 176.725 176.870 -0.019 0.000 1.140 40 L CA 0.047 54.895 54.840 0.014 0.000 0.896 40 L CB -1.911 40.135 42.059 -0.023 0.000 1.065 40 L HN 0.573 nan 8.230 nan 0.000 0.447 41 Y N 0.386 120.646 120.300 -0.068 0.000 2.496 41 Y HA 0.423 4.972 4.550 -0.000 0.000 0.334 41 Y C 1.393 177.251 175.900 -0.070 0.000 1.080 41 Y CA 0.340 58.379 58.100 -0.102 0.000 1.355 41 Y CB 0.345 38.761 38.460 -0.073 0.000 1.193 41 Y HN 0.293 nan 8.280 nan 0.000 0.523 42 G N 3.766 112.143 108.800 -0.704 0.000 2.132 42 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.234 42 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.234 42 G C 0.612 175.401 174.900 -0.185 0.000 0.989 42 G CA 0.330 45.151 45.100 -0.465 0.000 0.676 42 G HN 0.932 nan 8.290 nan 0.000 0.522 43 V N 0.113 119.926 119.914 -0.169 0.000 2.719 43 V HA 0.159 4.279 4.120 -0.000 0.000 0.252 43 V C 1.772 177.886 176.094 0.033 0.000 1.065 43 V CA 1.397 63.683 62.300 -0.023 0.000 1.086 43 V CB 0.120 31.895 31.823 -0.080 0.000 0.700 43 V HN 0.437 nan 8.190 nan 0.000 0.467 44 V N 2.653 122.477 119.914 -0.151 0.000 2.420 44 V HA 0.400 4.520 4.120 -0.000 0.000 0.274 44 V C 1.478 177.615 176.094 0.073 0.000 1.003 44 V CA 1.179 63.423 62.300 -0.093 0.000 1.092 44 V CB -0.555 31.051 31.823 -0.362 0.000 1.002 44 V HN 0.791 nan 8.190 nan 0.000 0.473 45 G N 4.085 113.031 108.800 0.244 0.000 2.141 45 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 45 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 45 G C 0.398 175.360 174.900 0.104 0.000 0.982 45 G CA 0.250 45.441 45.100 0.153 0.000 0.662 45 G HN 0.654 nan 8.290 nan 0.000 0.527 46 R N 0.374 120.976 120.500 0.170 0.000 2.500 46 R HA 0.503 4.843 4.340 -0.000 0.000 0.277 46 R C -0.176 176.156 176.300 0.054 0.000 1.026 46 R CA -0.142 56.034 56.100 0.126 0.000 1.058 46 R CB 0.448 30.855 30.300 0.178 0.000 1.078 46 R HN 0.093 nan 8.270 nan 0.000 0.509 47 T N 2.615 117.158 114.554 -0.018 0.000 2.779 47 T HA 0.165 4.515 4.350 -0.000 0.000 0.296 47 T C -0.026 174.588 174.700 -0.143 0.000 0.938 47 T CA -0.102 61.919 62.100 -0.132 0.000 1.119 47 T CB 0.856 69.666 68.868 -0.096 0.000 0.891 47 T HN 0.660 nan 8.240 nan 0.000 0.526 48 A N 3.005 125.606 122.820 -0.366 0.000 2.598 48 A HA 0.428 4.748 4.320 -0.000 0.000 0.239 48 A C 1.594 179.046 177.584 -0.221 0.000 1.032 48 A CA 0.364 52.235 52.037 -0.277 0.000 0.760 48 A CB -0.774 17.867 19.000 -0.597 0.000 0.946 48 A HN 1.703 nan 8.150 nan 0.000 0.512 49 G N 1.686 110.300 108.800 -0.310 0.000 2.176 49 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.252 49 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.252 49 G C 0.592 175.060 174.900 -0.721 0.000 1.024 49 G CA 1.282 45.744 45.100 -1.063 0.000 0.755 49 G HN 2.301 nan 8.290 nan 0.000 0.507 50 T N -3.423 110.999 114.554 -0.219 0.000 3.145 50 T HA 0.408 4.758 4.350 -0.000 0.000 0.281 50 T C 0.596 175.426 174.700 0.217 0.000 1.003 50 T CA 0.277 62.384 62.100 0.012 0.000 0.901 50 T CB 0.580 69.451 68.868 0.004 0.000 1.112 50 T HN 0.301 nan 8.240 nan 0.000 0.535 51 Q N 1.385 121.441 119.800 0.427 0.000 2.247 51 Q HA 0.313 4.653 4.340 -0.000 0.000 0.288 51 Q C 1.525 177.728 176.000 0.339 0.000 1.079 51 Q CA 0.446 56.472 55.803 0.372 0.000 0.932 51 Q CB 1.167 30.134 28.738 0.382 0.000 1.133 51 Q HN 0.526 nan 8.270 nan 0.000 0.377 52 A N 5.025 127.977 122.820 0.220 0.000 1.917 52 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 52 A C 1.113 178.801 177.584 0.174 0.000 1.182 52 A CA 2.055 54.197 52.037 0.176 0.000 0.633 52 A CB -0.067 19.007 19.000 0.124 0.000 0.819 52 A HN 0.814 nan 8.150 nan 0.000 0.448 53 D N -2.064 118.445 120.400 0.181 0.000 2.349 53 D HA 0.089 4.729 4.640 -0.000 0.000 0.215 53 D C -0.062 176.348 176.300 0.184 0.000 1.016 53 D CA -0.002 54.089 54.000 0.152 0.000 0.870 53 D CB -0.059 40.819 40.800 0.130 0.000 0.917 53 D HN 0.371 nan 8.370 nan 0.000 0.524 54 F N 1.502 121.481 119.950 0.049 0.000 2.412 54 F HA 0.196 4.723 4.527 -0.000 0.000 0.348 54 F C 1.281 177.070 175.800 -0.019 0.000 1.102 54 F CA -0.268 57.691 58.000 -0.068 0.000 1.196 54 F CB 1.322 40.127 39.000 -0.325 0.000 1.144 54 F HN -0.421 nan 8.300 nan 0.000 0.541 55 K N 2.322 122.257 120.400 -0.776 0.000 2.402 55 K HA 0.287 4.607 4.320 -0.000 0.000 0.203 55 K C 1.175 177.392 176.600 -0.639 0.000 1.077 55 K CA 0.286 56.285 56.287 -0.481 0.000 1.051 55 K CB 0.828 33.154 32.500 -0.289 0.000 0.907 55 K HN 0.701 nan 8.250 nan 0.000 0.554 56 G N 0.106 108.044 108.800 -1.437 0.000 3.702 56 G HA2 0.047 4.007 3.960 -0.000 0.000 0.288 56 G HA3 0.047 4.007 3.960 -0.000 0.000 0.288 56 G C -0.666 174.197 174.900 -0.061 0.000 1.193 56 G CA -0.240 44.457 45.100 -0.672 0.000 0.952 56 G HN 0.029 nan 8.290 nan 0.000 0.544 57 Y N 0.686 121.062 120.300 0.127 0.000 2.411 57 Y HA 0.408 4.958 4.550 -0.000 0.000 0.333 57 Y C 1.352 177.358 175.900 0.178 0.000 1.186 57 Y CA 0.023 58.314 58.100 0.317 0.000 1.381 57 Y CB 1.063 39.698 38.460 0.292 0.000 1.273 57 Y HN 0.145 nan 8.280 nan 0.000 0.546 58 G N 0.911 109.942 108.800 0.385 0.000 2.537 58 G HA2 0.176 4.135 3.960 -0.000 0.000 0.273 58 G HA3 0.176 4.135 3.960 -0.000 0.000 0.273 58 G C 0.587 175.599 174.900 0.187 0.000 1.189 58 G CA -0.470 44.771 45.100 0.235 0.000 0.881 58 G HN 0.570 nan 8.290 nan 0.000 0.535 59 E N 0.531 120.808 120.200 0.128 0.000 2.110 59 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 59 E C 2.773 179.426 176.600 0.088 0.000 0.988 59 E CA 1.533 57.989 56.400 0.092 0.000 0.804 59 E CB -0.598 29.143 29.700 0.068 0.000 0.745 59 E HN 0.711 nan 8.360 nan 0.000 0.458 60 G N 0.027 108.892 108.800 0.109 0.000 2.418 60 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 60 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 60 G C 1.545 176.510 174.900 0.107 0.000 1.158 60 G CA 1.329 46.494 45.100 0.109 0.000 0.771 60 G HN 0.383 nan 8.290 nan 0.000 0.545 61 M N 0.793 120.475 119.600 0.135 0.000 2.132 61 M HA 0.116 4.596 4.480 -0.000 0.000 0.263 61 M C 2.355 178.633 176.300 -0.036 0.000 1.065 61 M CA 1.456 56.809 55.300 0.089 0.000 1.122 61 M CB -0.274 32.447 32.600 0.201 0.000 1.365 61 M HN 0.098 nan 8.290 nan 0.000 0.411 62 K N -0.466 119.917 120.400 -0.028 0.000 2.148 62 K HA -0.195 4.124 4.320 -0.000 0.000 0.204 62 K C 2.043 178.618 176.600 -0.042 0.000 1.050 62 K CA 1.632 57.874 56.287 -0.076 0.000 0.942 62 K CB -0.288 32.201 32.500 -0.018 0.000 0.724 62 K HN 0.609 nan 8.250 nan 0.000 0.446 63 E N 1.045 121.244 120.200 -0.001 0.000 2.076 63 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 63 E C 2.000 178.611 176.600 0.018 0.000 0.979 63 E CA 0.739 57.144 56.400 0.008 0.000 0.807 63 E CB 0.001 29.716 29.700 0.024 0.000 0.761 63 E HN 0.236 nan 8.360 nan 0.000 0.454 64 A N 1.043 123.882 122.820 0.032 0.000 1.908 64 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 64 A C 2.422 179.992 177.584 -0.023 0.000 1.181 64 A CA 1.839 53.925 52.037 0.081 0.000 0.627 64 A CB -1.312 17.672 19.000 -0.026 0.000 0.818 64 A HN 0.463 nan 8.150 nan 0.000 0.445 65 G N -0.712 108.011 108.800 -0.128 0.000 2.422 65 G HA2 0.031 3.990 3.960 -0.000 0.000 0.218 65 G HA3 0.031 3.990 3.960 -0.000 0.000 0.218 65 G C 1.677 176.526 174.900 -0.085 0.000 1.146 65 G CA 1.299 46.297 45.100 -0.169 0.000 0.769 65 G HN 0.831 nan 8.290 nan 0.000 0.547 66 A N 0.620 123.411 122.820 -0.049 0.000 2.015 66 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 66 A C 2.192 179.768 177.584 -0.013 0.000 1.163 66 A CA 1.378 53.398 52.037 -0.029 0.000 0.646 66 A CB -0.144 18.844 19.000 -0.020 0.000 0.806 66 A HN 0.301 nan 8.150 nan 0.000 0.448 67 K N -1.175 119.236 120.400 0.019 0.000 2.487 67 K HA 0.155 4.475 4.320 -0.000 0.000 0.192 67 K C 0.840 177.463 176.600 0.038 0.000 1.027 67 K CA 0.728 57.023 56.287 0.014 0.000 1.054 67 K CB 0.137 32.631 32.500 -0.009 0.000 0.824 67 K HN 0.714 nan 8.250 nan 0.000 0.510 68 G N 1.840 110.663 108.800 0.038 0.000 2.145 68 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.145 68 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.145 68 G C -0.614 174.270 174.900 -0.028 0.000 1.017 68 G CA -0.538 44.567 45.100 0.008 0.000 0.682 68 G HN 0.189 nan 8.290 nan 0.000 0.504 69 L N 1.478 122.605 121.223 -0.159 0.000 2.260 69 L HA 0.862 5.202 4.340 -0.000 0.000 0.289 69 L C 0.326 176.835 176.870 -0.600 0.000 1.057 69 L CA -0.126 54.391 54.840 -0.539 0.000 0.811 69 L CB 0.846 42.285 42.059 -1.033 0.000 1.184 69 L HN 0.774 nan 8.230 nan 0.000 0.429 70 A N 4.868 127.376 122.820 -0.521 0.000 2.350 70 A HA 0.571 4.891 4.320 -0.000 0.000 0.324 70 A C -1.381 175.968 177.584 -0.391 0.000 1.118 70 A CA -0.609 51.190 52.037 -0.396 0.000 0.783 70 A CB 0.377 19.277 19.000 -0.167 0.000 1.236 70 A HN 0.786 nan 8.150 nan 0.000 0.457 71 W N 2.254 123.541 121.300 -0.021 0.000 2.368 71 W HA 0.391 5.051 4.660 -0.000 0.000 0.316 71 W C -0.010 176.597 176.519 0.148 0.000 1.375 71 W CA 0.175 57.559 57.345 0.065 0.000 1.261 71 W CB 0.781 30.361 29.460 0.199 0.000 1.298 71 W HN 0.844 nan 8.180 nan 0.000 0.539 72 D N -0.142 120.404 120.400 0.244 0.000 2.727 72 D HA 0.167 4.807 4.640 -0.000 0.000 0.264 72 D C 0.720 176.590 176.300 -0.715 0.000 1.101 72 D CA -0.731 53.268 54.000 -0.002 0.000 1.122 72 D CB 0.420 41.268 40.800 0.080 0.000 1.390 72 D HN 0.409 nan 8.370 nan 0.000 0.606 73 E N -0.333 119.286 120.200 -0.969 0.000 2.015 73 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 73 E C 1.630 177.973 176.600 -0.429 0.000 0.991 73 E CA 1.095 56.729 56.400 -1.277 0.000 0.802 73 E CB 0.016 29.200 29.700 -0.859 0.000 0.759 73 E HN 0.587 nan 8.360 nan 0.000 0.447 74 E N -0.687 119.394 120.200 -0.198 0.000 2.086 74 E HA -0.323 4.027 4.350 -0.000 0.000 0.205 74 E C 1.923 178.463 176.600 -0.101 0.000 1.027 74 E CA 2.090 58.426 56.400 -0.107 0.000 0.830 74 E CB -0.117 29.520 29.700 -0.106 0.000 0.751 74 E HN 0.420 nan 8.360 nan 0.000 0.456 75 H N -1.243 117.848 119.070 0.035 0.000 2.299 75 H HA -0.074 4.482 4.556 -0.000 0.000 0.302 75 H C 1.705 177.071 175.328 0.063 0.000 1.078 75 H CA 1.650 57.769 56.048 0.118 0.000 1.323 75 H CB -0.451 29.392 29.762 0.136 0.000 1.381 75 H HN 0.258 nan 8.280 nan 0.000 0.498 76 F N 0.827 120.849 119.950 0.119 0.000 2.184 76 F HA -0.251 4.276 4.527 0.000 0.000 0.301 76 F C 1.902 177.618 175.800 -0.139 0.000 1.076 76 F CA 1.060 59.026 58.000 -0.056 0.000 1.295 76 F CB -0.423 38.465 39.000 -0.188 0.000 1.026 76 F HN -0.053 nan 8.300 nan 0.000 0.494 77 V N 0.226 120.078 119.914 -0.103 0.000 2.346 77 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 77 V C 2.308 178.273 176.094 -0.215 0.000 1.037 77 V CA 2.069 64.235 62.300 -0.223 0.000 1.029 77 V CB -0.733 30.947 31.823 -0.238 0.000 0.663 77 V HN 0.345 nan 8.190 nan 0.000 0.454 78 Q N -1.076 118.655 119.800 -0.115 0.000 2.061 78 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 78 Q C 2.194 178.138 176.000 -0.094 0.000 0.984 78 Q CA 2.453 58.241 55.803 -0.025 0.000 0.846 78 Q CB -0.406 28.424 28.738 0.154 0.000 0.902 78 Q HN 0.723 nan 8.270 nan 0.000 0.421 79 Y N 1.464 121.465 120.300 -0.498 0.000 2.014 79 Y HA -0.300 4.250 4.550 -0.000 0.000 0.270 79 Y C 2.269 177.958 175.900 -0.351 0.000 1.145 79 Y CA 1.765 59.511 58.100 -0.590 0.000 1.106 79 Y CB -0.880 37.093 38.460 -0.812 0.000 0.968 79 Y HN 0.039 nan 8.280 nan 0.000 0.484 80 V N -0.483 119.025 119.914 -0.677 0.000 2.660 80 V HA -0.319 3.801 4.120 -0.000 0.000 0.257 80 V C 1.895 177.759 176.094 -0.382 0.000 1.088 80 V CA 2.244 64.160 62.300 -0.640 0.000 1.106 80 V CB -0.940 30.503 31.823 -0.632 0.000 0.686 80 V HN 0.617 nan 8.190 nan 0.000 0.481 81 Q N 0.222 119.860 119.800 -0.271 0.000 2.049 81 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 81 Q C 0.644 176.578 176.000 -0.109 0.000 0.971 81 Q CA 1.538 57.252 55.803 -0.148 0.000 0.833 81 Q CB 0.078 28.762 28.738 -0.090 0.000 0.896 81 Q HN 0.731 nan 8.270 nan 0.000 0.434 82 D N -1.342 119.002 120.400 -0.093 0.000 2.336 82 D HA 0.154 4.794 4.640 -0.000 0.000 0.248 82 D C -2.235 174.052 176.300 -0.021 0.000 1.326 82 D CA -1.911 52.066 54.000 -0.040 0.000 0.973 82 D CB 1.574 42.389 40.800 0.025 0.000 1.255 82 D HN -0.185 nan 8.370 nan 0.000 0.558 83 P HA -0.033 nan 4.420 nan 0.000 0.218 83 P C 1.399 178.827 177.300 0.213 0.000 1.152 83 P CA 0.819 63.858 63.100 -0.101 0.000 0.826 83 P CB 0.469 31.975 31.700 -0.323 0.000 0.790 84 T N 0.270 114.898 114.554 0.123 0.000 2.674 84 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 84 T C 1.825 176.618 174.700 0.154 0.000 1.039 84 T CA 1.349 63.531 62.100 0.137 0.000 1.150 84 T CB -0.567 68.340 68.868 0.064 0.000 0.864 84 T HN 0.166 nan 8.240 nan 0.000 0.427 85 K N 0.031 120.508 120.400 0.129 0.000 2.074 85 K HA -0.159 4.160 4.320 -0.000 0.000 0.209 85 K C 2.102 178.806 176.600 0.173 0.000 1.048 85 K CA 1.514 57.875 56.287 0.122 0.000 0.926 85 K CB -0.336 32.226 32.500 0.103 0.000 0.713 85 K HN 0.372 nan 8.250 nan 0.000 0.444 86 F N 1.236 121.270 119.950 0.140 0.000 2.206 86 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 86 F C 1.723 177.659 175.800 0.227 0.000 1.090 86 F CA 0.983 59.106 58.000 0.205 0.000 1.323 86 F CB -0.020 39.160 39.000 0.300 0.000 1.028 86 F HN -0.048 nan 8.300 nan 0.000 0.492 87 L N 0.049 121.464 121.223 0.319 0.000 2.156 87 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 87 L C 2.351 179.259 176.870 0.064 0.000 1.095 87 L CA 1.141 56.096 54.840 0.193 0.000 0.770 87 L CB -0.512 41.715 42.059 0.280 0.000 0.914 87 L HN 0.078 nan 8.230 nan 0.000 0.439 88 K N -0.023 120.414 120.400 0.061 0.000 2.057 88 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 88 K C 1.953 178.539 176.600 -0.024 0.000 1.050 88 K CA 1.292 57.593 56.287 0.024 0.000 0.935 88 K CB -0.006 32.513 32.500 0.031 0.000 0.715 88 K HN 0.375 nan 8.250 nan 0.000 0.439 89 E N -0.136 120.035 120.200 -0.048 0.000 2.046 89 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 89 E C 1.922 178.436 176.600 -0.144 0.000 0.982 89 E CA 1.023 57.372 56.400 -0.084 0.000 0.800 89 E CB -0.184 29.474 29.700 -0.070 0.000 0.756 89 E HN 0.286 nan 8.360 nan 0.000 0.449 90 Y N 1.455 121.542 120.300 -0.353 0.000 2.242 90 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 90 Y C 2.448 178.224 175.900 -0.206 0.000 1.137 90 Y CA 1.562 59.448 58.100 -0.356 0.000 1.181 90 Y CB 0.038 38.116 38.460 -0.636 0.000 0.989 90 Y HN -0.083 nan 8.280 nan 0.000 0.527 91 T N -1.247 113.286 114.554 -0.035 0.000 3.043 91 T HA 0.115 4.465 4.350 -0.000 0.000 0.263 91 T C 1.530 176.189 174.700 -0.068 0.000 1.094 91 T CA 1.063 63.150 62.100 -0.021 0.000 1.127 91 T CB -0.592 68.298 68.868 0.037 0.000 0.905 91 T HN 0.661 nan 8.240 nan 0.000 0.490 92 G N 1.870 110.622 108.800 -0.081 0.000 2.212 92 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.266 92 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.266 92 G C 0.046 174.924 174.900 -0.036 0.000 0.978 92 G CA 0.438 45.496 45.100 -0.070 0.000 0.632 92 G HN 0.591 nan 8.290 nan 0.000 0.537 93 D N 0.618 121.007 120.400 -0.018 0.000 2.347 93 D HA 0.651 5.291 4.640 -0.000 0.000 0.235 93 D C 1.222 177.525 176.300 0.005 0.000 1.149 93 D CA 0.309 54.307 54.000 -0.003 0.000 0.850 93 D CB 0.726 41.532 40.800 0.009 0.000 1.061 93 D HN 0.463 nan 8.370 nan 0.000 0.487 94 A N 3.337 126.158 122.820 0.001 0.000 2.255 94 A HA -0.008 4.312 4.320 -0.000 0.000 0.206 94 A C 1.529 179.120 177.584 0.012 0.000 1.193 94 A CA 0.289 52.329 52.037 0.005 0.000 0.794 94 A CB -0.034 18.967 19.000 0.000 0.000 0.794 94 A HN 0.296 nan 8.150 nan 0.000 0.481 95 K N -0.870 119.540 120.400 0.017 0.000 2.469 95 K HA 0.536 4.856 4.320 -0.000 0.000 0.204 95 K C 0.294 176.913 176.600 0.032 0.000 1.047 95 K CA 0.336 56.636 56.287 0.021 0.000 1.072 95 K CB 0.457 32.967 32.500 0.016 0.000 0.863 95 K HN 0.645 nan 8.250 nan 0.000 0.530 96 A N 0.577 123.422 122.820 0.042 0.000 2.327 96 A HA 0.642 4.962 4.320 -0.000 0.000 0.283 96 A C 1.115 178.744 177.584 0.075 0.000 1.127 96 A CA 0.405 52.480 52.037 0.063 0.000 0.810 96 A CB 0.859 19.904 19.000 0.074 0.000 1.066 96 A HN 0.378 nan 8.150 nan 0.000 0.492 97 K N 1.105 121.556 120.400 0.086 0.000 2.485 97 K HA 0.599 4.919 4.320 -0.000 0.000 0.200 97 K C 1.307 177.979 176.600 0.121 0.000 1.344 97 K CA 1.554 57.891 56.287 0.084 0.000 0.948 97 K CB -0.564 31.968 32.500 0.052 0.000 1.454 97 K HN 2.863 nan 8.250 nan 0.000 0.502 98 G N 0.050 108.932 108.800 0.137 0.000 2.603 98 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 98 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 98 G C -0.050 174.942 174.900 0.154 0.000 1.286 98 G CA 0.012 45.223 45.100 0.186 0.000 0.871 98 G HN 0.243 nan 8.290 nan 0.000 0.568 99 K N -0.513 120.001 120.400 0.189 0.000 2.404 99 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 99 K C 0.768 177.444 176.600 0.126 0.000 1.023 99 K CA 0.326 56.704 56.287 0.151 0.000 1.094 99 K CB 0.453 33.064 32.500 0.185 0.000 0.841 99 K HN 0.424 nan 8.250 nan 0.000 0.523 100 M N 1.163 120.839 119.600 0.128 0.000 2.224 100 M HA 0.089 4.569 4.480 -0.000 0.000 0.281 100 M C -0.207 176.114 176.300 0.034 0.000 1.025 100 M CA 0.134 55.491 55.300 0.093 0.000 0.954 100 M CB 1.881 34.547 32.600 0.109 0.000 1.639 100 M HN 0.034 nan 8.290 nan 0.000 0.461 101 T N 0.809 115.338 114.554 -0.042 0.000 3.040 101 T HA 0.313 4.663 4.350 -0.000 0.000 0.266 101 T C 0.328 174.933 174.700 -0.158 0.000 1.005 101 T CA -0.087 61.948 62.100 -0.108 0.000 0.906 101 T CB -0.145 68.639 68.868 -0.140 0.000 1.082 101 T HN 0.354 nan 8.240 nan 0.000 0.531 102 F N 2.955 122.869 119.950 -0.059 0.000 2.553 102 F HA 0.370 4.896 4.527 -0.000 0.000 0.356 102 F C 0.947 176.686 175.800 -0.102 0.000 1.142 102 F CA -0.190 57.769 58.000 -0.068 0.000 1.322 102 F CB 0.539 39.498 39.000 -0.067 0.000 1.126 102 F HN -0.089 nan 8.300 nan 0.000 0.599 103 K N 3.149 123.617 120.400 0.113 0.000 2.159 103 K HA 0.434 4.754 4.320 -0.000 0.000 0.266 103 K C -0.848 175.751 176.600 -0.003 0.000 0.975 103 K CA -1.068 55.223 56.287 0.007 0.000 0.865 103 K CB 1.519 34.021 32.500 0.002 0.000 1.087 103 K HN 0.337 nan 8.250 nan 0.000 0.446 104 L N 2.718 123.901 121.223 -0.067 0.000 2.483 104 L HA -0.044 4.296 4.340 -0.000 0.000 0.276 104 L C 1.302 178.149 176.870 -0.039 0.000 1.213 104 L CA 0.615 55.413 54.840 -0.070 0.000 0.843 104 L CB 0.603 42.596 42.059 -0.110 0.000 1.107 104 L HN 0.586 nan 8.230 nan 0.000 0.487 105 K N 2.531 122.912 120.400 -0.032 0.000 2.098 105 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 105 K C -0.141 176.454 176.600 -0.010 0.000 1.051 105 K CA 1.446 57.723 56.287 -0.016 0.000 0.957 105 K CB 0.241 32.731 32.500 -0.018 0.000 0.738 105 K HN 0.581 nan 8.250 nan 0.000 0.447 106 K N 0.429 120.824 120.400 -0.008 0.000 2.270 106 K HA 0.152 4.472 4.320 -0.000 0.000 0.255 106 K C 0.034 176.643 176.600 0.015 0.000 0.936 106 K CA -0.331 55.962 56.287 0.010 0.000 0.809 106 K CB 1.931 34.443 32.500 0.020 0.000 1.131 106 K HN 0.060 nan 8.250 nan 0.000 0.427 107 E N 2.316 122.537 120.200 0.035 0.000 2.208 107 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 107 E C 1.409 178.086 176.600 0.129 0.000 0.988 107 E CA 1.046 57.473 56.400 0.047 0.000 0.828 107 E CB 0.166 29.916 29.700 0.083 0.000 0.763 107 E HN 0.744 nan 8.360 nan 0.000 0.478 108 A N 1.200 124.107 122.820 0.145 0.000 1.930 108 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 108 A C 1.751 179.433 177.584 0.165 0.000 1.175 108 A CA 1.684 53.835 52.037 0.190 0.000 0.627 108 A CB -0.462 18.607 19.000 0.115 0.000 0.815 108 A HN 0.242 nan 8.150 nan 0.000 0.443 109 D N -0.074 120.387 120.400 0.102 0.000 2.116 109 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 109 D C 1.542 177.929 176.300 0.144 0.000 0.998 109 D CA 0.226 54.285 54.000 0.098 0.000 0.836 109 D CB -0.234 40.597 40.800 0.052 0.000 0.951 109 D HN 0.230 nan 8.370 nan 0.000 0.449 110 A N 0.859 123.735 122.820 0.095 0.000 1.892 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 110 A C 1.190 178.905 177.584 0.218 0.000 1.188 110 A CA 1.390 53.499 52.037 0.120 0.000 0.631 110 A CB -0.339 18.592 19.000 -0.114 0.000 0.822 110 A HN 0.008 nan 8.150 nan 0.000 0.447 111 H N -0.959 118.244 119.070 0.222 0.000 2.428 111 H HA -0.022 4.534 4.556 -0.000 0.000 0.296 111 H C 1.631 177.094 175.328 0.225 0.000 1.062 111 H CA 0.029 56.208 56.048 0.218 0.000 1.350 111 H CB 0.024 29.867 29.762 0.135 0.000 1.403 111 H HN 0.404 nan 8.280 nan 0.000 0.533 112 N N 0.318 119.197 118.700 0.298 0.000 2.135 112 N HA -0.031 4.709 4.740 -0.000 0.000 0.186 112 N C 2.159 177.805 175.510 0.227 0.000 1.027 112 N CA -0.025 53.153 53.050 0.214 0.000 0.849 112 N CB 0.296 38.871 38.487 0.146 0.000 1.002 112 N HN 0.168 nan 8.380 nan 0.000 0.425 113 I N 1.132 121.863 120.570 0.268 0.000 2.335 113 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 113 I C 2.506 178.742 176.117 0.198 0.000 1.129 113 I CA 0.866 62.356 61.300 0.318 0.000 1.402 113 I CB -0.169 38.082 38.000 0.418 0.000 1.069 113 I HN 0.017 nan 8.210 nan 0.000 0.424 114 W N 2.836 124.113 121.300 -0.038 0.000 2.381 114 W HA -0.146 4.514 4.660 -0.000 0.000 0.301 114 W C 2.155 178.599 176.519 -0.124 0.000 1.205 114 W CA 0.717 57.896 57.345 -0.276 0.000 1.285 114 W CB 0.169 29.469 29.460 -0.266 0.000 1.133 114 W HN -0.054 nan 8.180 nan 0.000 0.521 115 A N 0.278 123.139 122.820 0.069 0.000 2.019 115 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 115 A C 0.492 178.040 177.584 -0.060 0.000 1.164 115 A CA 0.866 52.904 52.037 0.001 0.000 0.644 115 A CB -0.530 18.532 19.000 0.104 0.000 0.805 115 A HN 0.037 nan 8.150 nan 0.000 0.449 116 Y N -0.225 119.980 120.300 -0.158 0.000 2.243 116 Y HA -0.229 nan 4.550 nan 0.000 0.293 116 Y C 1.926 177.650 175.900 -0.294 0.000 1.124 116 Y CA 0.751 58.744 58.100 -0.178 0.000 1.159 116 Y CB -0.045 38.343 38.460 -0.120 0.000 1.008 116 Y HN -0.049 8.150 8.280 0.115 0.150 0.527 117 L N 0.122 121.005 121.223 -0.567 0.000 2.046 117 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 117 L C 2.569 179.011 176.870 -0.713 0.000 1.077 117 L CA 1.464 55.836 54.840 -0.781 0.000 0.747 117 L CB -1.003 40.569 42.059 -0.811 0.000 0.896 117 L HN 0.076 nan 8.230 nan 0.000 0.432 118 Q N -0.251 119.126 119.800 -0.706 0.000 2.364 118 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 118 Q C 1.959 177.755 176.000 -0.339 0.000 0.977 118 Q CA 1.368 56.855 55.803 -0.526 0.000 0.885 118 Q CB 0.010 28.488 28.738 -0.433 0.000 0.941 118 Q HN 0.617 nan 8.270 nan 0.000 0.464 119 Q N -0.759 118.847 119.800 -0.323 0.000 2.391 119 Q HA -0.011 4.329 4.340 -0.000 0.000 0.211 119 Q C 1.663 177.512 176.000 -0.252 0.000 0.908 119 Q CA 0.613 56.285 55.803 -0.217 0.000 0.920 119 Q CB 0.915 29.586 28.738 -0.113 0.000 1.056 119 Q HN 0.297 nan 8.270 nan 0.000 0.523 120 V N -5.467 114.201 119.914 -0.410 0.000 3.485 120 V HA 0.505 4.625 4.120 -0.000 0.000 0.280 120 V C 0.793 176.690 176.094 -0.329 0.000 1.495 120 V CA 0.437 62.524 62.300 -0.355 0.000 1.018 120 V CB 0.950 32.493 31.823 -0.466 0.000 0.818 120 V HN 0.038 nan 8.190 nan 0.000 0.436 121 A N 1.207 123.746 122.820 -0.468 0.000 2.630 121 A HA 0.662 4.981 4.320 -0.000 0.000 0.290 121 A C 0.522 177.726 177.584 -0.634 0.000 1.267 121 A CA 0.496 52.225 52.037 -0.514 0.000 0.950 121 A CB -0.248 18.439 19.000 -0.522 0.000 1.144 121 A HN 1.135 nan 8.150 nan 0.000 0.527 122 V N -1.344 118.294 119.914 -0.460 0.000 2.348 122 V HA 0.445 4.565 4.120 -0.000 0.000 0.270 122 V C 0.268 176.161 176.094 -0.335 0.000 1.037 122 V CA -0.905 61.164 62.300 -0.386 0.000 0.872 122 V CB 0.490 32.155 31.823 -0.263 0.000 1.002 122 V HN 0.445 nan 8.190 nan 0.000 0.464 123 R N 5.086 125.348 120.500 -0.397 0.000 2.404 123 R HA 0.427 4.767 4.340 -0.000 0.000 0.315 123 R C -0.619 175.629 176.300 -0.088 0.000 1.032 123 R CA 0.293 56.268 56.100 -0.208 0.000 0.992 123 R CB 0.540 30.741 30.300 -0.165 0.000 0.959 123 R HN 0.912 nan 8.270 nan 0.000 0.428 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 124 P CB 0.000 31.700 31.700 -0.000 0.000 0.726