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 2qba_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.170 176.117 0.088 0.000 1.063 2 I CA 0.000 61.347 61.300 0.079 0.000 1.566 2 I CB 0.000 38.026 38.000 0.043 0.000 1.214 3 Q N 3.094 122.986 119.800 0.154 0.000 3.001 3 Q HA -0.114 4.226 4.340 -0.000 0.000 0.029 3 Q C -0.582 175.467 176.000 0.082 0.000 1.641 3 Q CA 0.728 56.626 55.803 0.158 0.000 0.227 3 Q CB 0.445 29.281 28.738 0.163 0.000 2.254 3 Q HN 0.638 nan 8.270 nan 0.000 0.318 4 E N 1.924 122.167 120.200 0.072 0.000 2.478 4 E HA -0.108 4.242 4.350 -0.000 0.000 0.262 4 E C 0.788 177.406 176.600 0.031 0.000 1.243 4 E CA 0.675 57.101 56.400 0.043 0.000 1.039 4 E CB 0.145 29.868 29.700 0.038 0.000 0.983 4 E HN 0.591 nan 8.360 nan 0.000 0.479 5 Q N -1.181 118.630 119.800 0.019 0.000 1.548 5 Q HA -0.261 4.079 4.340 -0.000 0.000 0.362 5 Q C -0.293 175.713 176.000 0.009 0.000 0.909 5 Q CA 1.727 57.537 55.803 0.011 0.000 0.779 5 Q CB -2.087 26.657 28.738 0.010 0.000 3.939 5 Q HN 0.845 nan 8.270 nan 0.000 0.634 6 T N -0.126 114.430 114.554 0.004 0.000 0.542 6 T HA -0.127 4.223 4.350 -0.000 0.000 0.774 6 T C -0.325 174.372 174.700 -0.004 0.000 0.992 6 T CA 0.868 62.967 62.100 -0.001 0.000 4.076 6 T CB -0.311 68.558 68.868 0.002 0.000 2.303 6 T HN 0.416 nan 8.240 nan 0.000 0.398 7 M N 3.030 122.625 119.600 -0.009 0.000 2.072 7 M HA 0.467 4.947 4.480 -0.000 0.000 0.331 7 M C -0.729 175.562 176.300 -0.016 0.000 1.004 7 M CA -0.616 54.676 55.300 -0.012 0.000 0.952 7 M CB 0.896 33.488 32.600 -0.014 0.000 1.511 7 M HN 0.471 nan 8.290 nan 0.000 0.422 8 L N 3.857 125.068 121.223 -0.019 0.000 2.317 8 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 8 L C 0.592 177.441 176.870 -0.034 0.000 1.024 8 L CA -0.390 54.434 54.840 -0.026 0.000 0.810 8 L CB 0.742 42.785 42.059 -0.027 0.000 1.240 8 L HN 0.515 nan 8.230 nan 0.000 0.427 9 N N 0.911 119.587 118.700 -0.041 0.000 2.482 9 N HA 0.248 4.988 4.740 -0.000 0.000 0.260 9 N C -0.758 174.720 175.510 -0.054 0.000 1.236 9 N CA -0.430 52.590 53.050 -0.052 0.000 0.938 9 N CB 1.727 40.180 38.487 -0.057 0.000 1.128 9 N HN 0.256 nan 8.380 nan 0.000 0.448 10 V N 1.372 121.250 119.914 -0.060 0.000 2.408 10 V HA 0.180 4.300 4.120 -0.000 0.000 0.267 10 V C 1.222 177.298 176.094 -0.029 0.000 1.047 10 V CA -0.408 61.867 62.300 -0.043 0.000 0.937 10 V CB 0.631 32.431 31.823 -0.038 0.000 0.999 10 V HN 0.807 nan 8.190 nan 0.000 0.472 11 A N 3.773 126.600 122.820 0.012 0.000 2.238 11 A HA 0.188 4.508 4.320 -0.000 0.000 0.208 11 A C 0.666 178.434 177.584 0.305 0.000 1.177 11 A CA 0.559 52.652 52.037 0.093 0.000 0.804 11 A CB -0.576 18.430 19.000 0.009 0.000 0.823 11 A HN 0.989 nan 8.150 nan 0.000 0.482 12 D N -1.782 118.773 120.400 0.257 0.000 2.493 12 D HA 0.451 5.091 4.640 -0.000 0.000 0.239 12 D C -0.292 176.273 176.300 0.442 0.000 1.049 12 D CA -0.767 53.440 54.000 0.345 0.000 1.008 12 D CB 0.378 41.244 40.800 0.111 0.000 1.398 12 D HN 0.198 nan 8.370 nan 0.000 0.513 13 N N -0.357 118.646 118.700 0.505 0.000 2.379 13 N HA 0.387 5.127 4.740 -0.000 0.000 0.260 13 N C -0.906 174.685 175.510 0.135 0.000 1.254 13 N CA -0.015 53.245 53.050 0.349 0.000 0.958 13 N CB 0.549 39.252 38.487 0.360 0.000 1.208 13 N HN 0.991 nan 8.380 nan 0.000 0.532 14 S N -2.837 112.913 115.700 0.083 0.000 3.030 14 S HA 0.060 4.530 4.470 -0.000 0.000 0.855 14 S C 0.641 175.254 174.600 0.021 0.000 0.973 14 S CA 0.297 58.522 58.200 0.041 0.000 1.342 14 S CB -2.038 61.184 63.200 0.038 0.000 0.961 14 S HN 2.352 nan 8.310 nan 0.000 0.275 15 G N 2.133 110.936 108.800 0.005 0.000 2.323 15 G HA2 0.145 4.105 3.960 -0.000 0.000 0.292 15 G HA3 0.145 4.105 3.960 -0.000 0.000 0.292 15 G C 0.879 175.770 174.900 -0.016 0.000 1.040 15 G CA 0.925 46.022 45.100 -0.005 0.000 0.942 15 G HN 2.346 nan 8.290 nan 0.000 0.506 16 A N -0.123 122.680 122.820 -0.029 0.000 2.311 16 A HA 0.741 5.061 4.320 -0.000 0.000 0.269 16 A C 1.434 178.982 177.584 -0.059 0.000 1.514 16 A CA 1.268 53.269 52.037 -0.061 0.000 0.827 16 A CB 0.067 19.002 19.000 -0.108 0.000 1.358 16 A HN 1.523 nan 8.150 nan 0.000 0.549 17 R N -2.417 118.035 120.500 -0.080 0.000 3.511 17 R HA -0.152 4.188 4.340 -0.000 0.000 0.611 17 R C -0.352 175.919 176.300 -0.048 0.000 0.244 17 R CA 0.995 57.057 56.100 -0.064 0.000 1.881 17 R CB -0.642 29.627 30.300 -0.052 0.000 0.917 17 R HN 0.874 nan 8.270 nan 0.000 0.604 18 R N 0.152 120.627 120.500 -0.041 0.000 2.466 18 R HA 0.037 4.377 4.340 -0.000 0.000 0.280 18 R C 0.432 176.716 176.300 -0.026 0.000 0.926 18 R CA 1.063 57.144 56.100 -0.032 0.000 1.127 18 R CB -0.107 30.177 30.300 -0.026 0.000 0.871 18 R HN 0.461 nan 8.270 nan 0.000 0.421 19 V N 0.502 120.402 119.914 -0.023 0.000 2.777 19 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 19 V C -0.337 175.748 176.094 -0.015 0.000 1.112 19 V CA -1.139 61.150 62.300 -0.018 0.000 0.917 19 V CB 2.010 33.821 31.823 -0.019 0.000 1.018 19 V HN 0.761 nan 8.190 nan 0.000 0.426 20 M N 4.666 124.260 119.600 -0.010 0.000 2.277 20 M HA 0.569 5.049 4.480 -0.000 0.000 0.350 20 M C -0.094 176.204 176.300 -0.003 0.000 1.180 20 M CA -0.327 54.969 55.300 -0.006 0.000 1.103 20 M CB 1.244 33.841 32.600 -0.004 0.000 1.577 20 M HN 1.102 nan 8.290 nan 0.000 0.459 21 C N 7.184 126.485 119.300 0.001 0.000 2.373 21 C HA 0.409 4.869 4.460 -0.000 0.000 0.354 21 C C 1.191 176.186 174.990 0.009 0.000 1.249 21 C CA -0.634 58.387 59.018 0.006 0.000 1.784 21 C CB -1.484 26.262 27.740 0.011 0.000 2.408 21 C HN 0.972 nan 8.230 nan 0.000 0.542 22 I N 1.764 122.338 120.570 0.008 0.000 3.928 22 I HA 0.524 4.694 4.170 -0.000 0.000 0.335 22 I C 0.007 176.129 176.117 0.009 0.000 1.325 22 I CA 0.042 61.346 61.300 0.008 0.000 1.107 22 I CB -0.485 37.517 38.000 0.004 0.000 1.014 22 I HN 0.518 nan 8.210 nan 0.000 0.400 23 K N 0.197 120.604 120.400 0.012 0.000 2.740 23 K HA 0.432 4.751 4.320 -0.000 0.000 0.279 23 K C -1.789 174.821 176.600 0.018 0.000 1.038 23 K CA -0.399 55.895 56.287 0.012 0.000 0.887 23 K CB 2.001 34.504 32.500 0.004 0.000 1.411 23 K HN -0.133 nan 8.250 nan 0.000 0.381 24 V N 4.907 124.832 119.914 0.018 0.000 2.275 24 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 24 V C -0.191 175.911 176.094 0.014 0.000 1.028 24 V CA -0.776 61.538 62.300 0.024 0.000 0.810 24 V CB 0.474 32.317 31.823 0.034 0.000 1.043 24 V HN 0.570 nan 8.190 nan 0.000 0.453 25 L N 3.796 125.030 121.223 0.017 0.000 2.456 25 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 25 L C 1.160 178.041 176.870 0.017 0.000 1.189 25 L CA 0.848 55.697 54.840 0.015 0.000 0.846 25 L CB 0.452 42.524 42.059 0.022 0.000 1.111 25 L HN 0.819 nan 8.230 nan 0.000 0.475 26 G N 0.942 109.748 108.800 0.010 0.000 2.325 26 G HA2 0.409 4.369 3.960 -0.000 0.000 0.214 26 G HA3 0.409 4.369 3.960 -0.000 0.000 0.214 26 G C 0.051 174.953 174.900 0.003 0.000 1.087 26 G CA -0.239 44.867 45.100 0.010 0.000 0.811 26 G HN 1.268 nan 8.290 nan 0.000 0.486 27 G N -1.070 107.729 108.800 -0.003 0.000 2.541 27 G HA2 0.412 4.372 3.960 -0.000 0.000 0.686 27 G HA3 0.412 4.372 3.960 -0.000 0.000 0.686 27 G C -0.078 174.812 174.900 -0.016 0.000 1.286 27 G CA 0.293 45.391 45.100 -0.003 0.000 0.894 27 G HN 1.759 nan 8.290 nan 0.000 0.575 28 S N -0.207 115.487 115.700 -0.009 0.000 2.584 28 S HA 0.535 5.005 4.470 -0.000 0.000 0.273 28 S C 1.291 175.901 174.600 0.016 0.000 1.311 28 S CA 0.796 58.961 58.200 -0.058 0.000 1.034 28 S CB 0.036 63.215 63.200 -0.034 0.000 0.939 28 S HN 1.436 nan 8.310 nan 0.000 0.513 29 H N 0.175 119.230 119.070 -0.025 0.000 3.366 29 H HA -0.155 4.401 4.556 -0.000 0.000 0.233 29 H C 0.499 175.789 175.328 -0.064 0.000 1.102 29 H CA 1.131 57.157 56.048 -0.037 0.000 1.184 29 H CB -1.012 28.729 29.762 -0.036 0.000 1.216 29 H HN 0.629 nan 8.280 nan 0.000 0.317 30 R N 2.438 122.947 120.500 0.015 0.000 2.633 30 R HA -0.059 4.281 4.340 -0.000 0.000 0.357 30 R C 1.271 177.523 176.300 -0.081 0.000 0.923 30 R CA -0.062 56.016 56.100 -0.036 0.000 1.046 30 R CB 0.311 30.597 30.300 -0.024 0.000 0.924 30 R HN 0.165 nan 8.270 nan 0.000 0.413 31 R N 3.305 123.681 120.500 -0.206 0.000 2.221 31 R HA -0.173 4.167 4.340 -0.000 0.000 0.215 31 R C 0.374 176.546 176.300 -0.214 0.000 1.092 31 R CA 1.823 57.697 56.100 -0.375 0.000 0.858 31 R CB -0.779 28.918 30.300 -1.006 0.000 0.791 31 R HN 0.489 nan 8.270 nan 0.000 0.442 32 Y N -1.768 118.550 120.300 0.029 0.000 2.631 32 Y HA 0.735 5.285 4.550 -0.000 0.000 0.328 32 Y C -0.216 175.700 175.900 0.027 0.000 1.118 32 Y CA -1.892 56.223 58.100 0.025 0.000 1.206 32 Y CB 0.983 39.457 38.460 0.024 0.000 1.337 32 Y HN 0.311 nan 8.280 nan 0.000 0.515 33 A N -0.208 122.728 122.820 0.193 0.000 2.437 33 A HA 0.804 5.124 4.320 -0.000 0.000 0.293 33 A C -0.307 177.339 177.584 0.103 0.000 1.038 33 A CA 0.113 52.219 52.037 0.115 0.000 0.708 33 A CB 0.994 20.040 19.000 0.076 0.000 1.251 33 A HN 1.145 nan 8.150 nan 0.000 0.409 34 G N -0.073 108.783 108.800 0.094 0.000 3.253 34 G HA2 0.730 4.690 3.960 -0.000 0.000 0.175 34 G HA3 0.730 4.690 3.960 -0.000 0.000 0.175 34 G C 1.042 175.985 174.900 0.070 0.000 1.098 34 G CA 0.812 45.959 45.100 0.078 0.000 0.790 34 G HN 2.150 nan 8.290 nan 0.000 0.648 35 V N -1.481 118.482 119.914 0.082 0.000 0.667 35 V HA -0.217 3.902 4.120 -0.000 0.000 0.092 35 V C 1.298 177.430 176.094 0.063 0.000 1.130 35 V CA 2.482 64.835 62.300 0.088 0.000 3.175 35 V CB -1.696 30.182 31.823 0.092 0.000 0.378 35 V HN 2.428 nan 8.190 nan 0.000 0.359 36 G N 1.172 110.017 108.800 0.075 0.000 4.341 36 G HA2 0.551 4.511 3.960 -0.000 0.000 0.251 36 G HA3 0.551 4.511 3.960 -0.000 0.000 0.251 36 G C -0.781 174.196 174.900 0.129 0.000 1.036 36 G CA 0.293 45.436 45.100 0.071 0.000 0.708 36 G HN 0.728 nan 8.290 nan 0.000 0.510 37 D N 0.389 120.838 120.400 0.082 0.000 2.442 37 D HA 0.460 5.100 4.640 -0.000 0.000 0.254 37 D C -0.114 176.231 176.300 0.075 0.000 1.069 37 D CA -0.418 53.646 54.000 0.107 0.000 1.017 37 D CB 2.281 43.129 40.800 0.080 0.000 1.172 37 D HN -0.017 nan 8.370 nan 0.000 0.561 38 I N 2.356 122.986 120.570 0.100 0.000 2.359 38 I HA 0.286 4.455 4.170 -0.000 0.000 0.294 38 I C 0.126 176.270 176.117 0.045 0.000 0.987 38 I CA -0.504 60.841 61.300 0.075 0.000 1.225 38 I CB 1.144 39.215 38.000 0.119 0.000 1.366 38 I HN 0.258 nan 8.210 nan 0.000 0.466 39 I N 3.324 123.909 120.570 0.024 0.000 2.769 39 I HA 0.496 4.666 4.170 -0.000 0.000 0.298 39 I C -0.739 175.386 176.117 0.013 0.000 1.128 39 I CA -1.289 60.023 61.300 0.020 0.000 1.031 39 I CB 1.802 39.813 38.000 0.019 0.000 1.235 39 I HN 0.326 nan 8.210 nan 0.000 0.423 40 K N 3.846 124.253 120.400 0.012 0.000 2.379 40 K HA 0.531 4.851 4.320 -0.000 0.000 0.284 40 K C -0.747 175.856 176.600 0.005 0.000 1.044 40 K CA 0.069 56.361 56.287 0.008 0.000 0.974 40 K CB 0.368 32.873 32.500 0.007 0.000 0.962 40 K HN 0.700 nan 8.250 nan 0.000 0.474 41 I N 1.721 122.292 120.570 0.001 0.000 2.910 41 I HA 0.474 4.644 4.170 -0.000 0.000 0.310 41 I C -0.996 175.119 176.117 -0.002 0.000 1.043 41 I CA -0.093 61.206 61.300 -0.002 0.000 1.053 41 I CB 2.532 40.528 38.000 -0.007 0.000 1.242 41 I HN 0.551 nan 8.210 nan 0.000 0.452 42 T N 6.453 121.005 114.554 -0.004 0.000 3.078 42 T HA 0.470 4.820 4.350 -0.000 0.000 0.328 42 T C -0.233 174.463 174.700 -0.006 0.000 0.987 42 T CA -0.264 61.833 62.100 -0.004 0.000 1.049 42 T CB 0.176 69.043 68.868 -0.003 0.000 1.011 42 T HN 0.371 nan 8.240 nan 0.000 0.463 43 I N 3.637 124.203 120.570 -0.007 0.000 2.943 43 I HA -0.074 4.096 4.170 -0.000 0.000 0.296 43 I C 1.352 177.463 176.117 -0.010 0.000 1.220 43 I CA 0.577 61.872 61.300 -0.010 0.000 1.409 43 I CB 0.471 38.466 38.000 -0.009 0.000 1.374 43 I HN 0.421 nan 8.210 nan 0.000 0.545 44 K N 5.928 126.321 120.400 -0.012 0.000 2.358 44 K HA 0.188 4.508 4.320 -0.000 0.000 0.200 44 K C 0.599 177.191 176.600 -0.014 0.000 1.030 44 K CA 0.188 56.468 56.287 -0.012 0.000 1.097 44 K CB 1.025 33.518 32.500 -0.011 0.000 0.862 44 K HN 0.628 nan 8.250 nan 0.000 0.534 45 E N -0.111 120.080 120.200 -0.017 0.000 3.863 45 E HA 0.215 4.565 4.350 -0.000 0.000 0.197 45 E C -0.377 176.212 176.600 -0.019 0.000 1.299 45 E CA 0.350 56.738 56.400 -0.019 0.000 1.522 45 E CB 0.386 30.070 29.700 -0.026 0.000 1.732 45 E HN 0.027 nan 8.360 nan 0.000 0.560 46 A N 1.589 124.396 122.820 -0.021 0.000 2.507 46 A HA -0.230 4.090 4.320 -0.000 0.000 0.684 46 A C -0.041 177.531 177.584 -0.020 0.000 0.218 46 A CA 0.714 52.739 52.037 -0.019 0.000 0.164 46 A CB -1.328 17.665 19.000 -0.012 0.000 3.954 46 A HN 0.337 nan 8.150 nan 0.000 0.547 47 I N 3.151 123.710 120.570 -0.019 0.000 2.886 47 I HA 0.280 4.450 4.170 -0.000 0.000 0.299 47 I C -0.162 175.948 176.117 -0.011 0.000 1.044 47 I CA -1.592 59.698 61.300 -0.018 0.000 1.310 47 I CB 1.198 39.188 38.000 -0.017 0.000 1.441 47 I HN 0.772 nan 8.210 nan 0.000 0.578 48 P HA -0.171 nan 4.420 nan 0.000 0.214 48 P C 0.981 178.279 177.300 -0.003 0.000 1.163 48 P CA 1.687 64.783 63.100 -0.006 0.000 0.889 48 P CB 0.178 31.874 31.700 -0.006 0.000 0.790 49 R N -0.715 119.784 120.500 -0.001 0.000 1.950 49 R HA 0.300 4.640 4.340 -0.000 0.000 0.197 49 R C 1.650 177.952 176.300 0.004 0.000 1.471 49 R CA 0.668 56.769 56.100 0.002 0.000 1.156 49 R CB -1.335 28.967 30.300 0.004 0.000 0.905 49 R HN 0.220 nan 8.270 nan 0.000 0.489 50 G N 0.908 109.713 108.800 0.008 0.000 2.591 50 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.278 50 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.278 50 G C 0.201 175.108 174.900 0.012 0.000 1.293 50 G CA 0.777 45.884 45.100 0.012 0.000 0.930 50 G HN 0.430 nan 8.290 nan 0.000 0.562 51 K N -1.330 119.077 120.400 0.012 0.000 2.517 51 K HA 0.457 4.777 4.320 -0.000 0.000 0.210 51 K C -0.008 176.596 176.600 0.007 0.000 1.166 51 K CA 0.722 57.015 56.287 0.010 0.000 1.030 51 K CB 0.678 33.186 32.500 0.013 0.000 0.974 51 K HN 0.982 nan 8.250 nan 0.000 0.585 52 V N 2.409 122.327 119.914 0.006 0.000 2.501 52 V HA 0.351 4.471 4.120 -0.000 0.000 0.277 52 V C -0.447 175.647 176.094 0.000 0.000 1.004 52 V CA -1.362 60.940 62.300 0.003 0.000 0.862 52 V CB 0.793 32.618 31.823 0.003 0.000 1.035 52 V HN 0.066 nan 8.190 nan 0.000 0.448 53 K N 3.428 123.828 120.400 -0.001 0.000 2.149 53 K HA 0.336 4.656 4.320 -0.000 0.000 0.245 53 K C 0.287 176.884 176.600 -0.004 0.000 1.024 53 K CA -0.412 55.874 56.287 -0.003 0.000 0.899 53 K CB 0.914 33.413 32.500 -0.002 0.000 1.038 53 K HN 0.703 nan 8.250 nan 0.000 0.496 54 K N -0.455 119.942 120.400 -0.006 0.000 2.285 54 K HA 0.060 4.380 4.320 -0.000 0.000 0.255 54 K C 0.920 177.518 176.600 -0.005 0.000 1.000 54 K CA 0.721 57.004 56.287 -0.006 0.000 0.887 54 K CB -0.980 31.515 32.500 -0.008 0.000 0.997 54 K HN 0.920 nan 8.250 nan 0.000 0.510 55 G N 0.064 108.861 108.800 -0.005 0.000 2.189 55 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.267 55 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.267 55 G C -0.496 174.403 174.900 -0.003 0.000 0.975 55 G CA 0.586 45.684 45.100 -0.004 0.000 0.644 55 G HN 0.735 nan 8.290 nan 0.000 0.537 56 D N -0.050 120.348 120.400 -0.003 0.000 2.302 56 D HA 0.491 5.131 4.640 -0.000 0.000 0.248 56 D C 0.354 176.653 176.300 -0.002 0.000 1.094 56 D CA 0.085 54.084 54.000 -0.002 0.000 0.897 56 D CB 1.870 42.670 40.800 -0.001 0.000 1.200 56 D HN 0.145 nan 8.370 nan 0.000 0.429 57 V N 4.104 124.018 119.914 -0.000 0.000 2.350 57 V HA 0.435 4.555 4.120 -0.000 0.000 0.285 57 V C 0.552 176.647 176.094 0.001 0.000 1.014 57 V CA -0.516 61.784 62.300 0.000 0.000 0.831 57 V CB 0.767 32.591 31.823 0.000 0.000 1.000 57 V HN 0.416 nan 8.190 nan 0.000 0.433 58 L N 2.790 124.014 121.223 0.001 0.000 3.096 58 L HA 0.839 5.179 4.340 -0.000 0.000 0.232 58 L C -0.703 176.169 176.870 0.004 0.000 1.743 58 L CA -1.217 53.625 54.840 0.003 0.000 1.753 58 L CB 1.419 43.479 42.059 0.002 0.000 1.881 58 L HN 0.476 nan 8.230 nan 0.000 0.538 59 K N -0.111 120.292 120.400 0.004 0.000 2.508 59 K HA 0.928 5.248 4.320 -0.000 0.000 0.260 59 K C -1.360 175.236 176.600 -0.007 0.000 0.949 59 K CA -0.691 55.599 56.287 0.005 0.000 0.834 59 K CB 2.622 35.133 32.500 0.018 0.000 1.365 59 K HN 0.801 nan 8.250 nan 0.000 0.437 60 A N 0.748 123.557 122.820 -0.018 0.000 2.569 60 A HA 0.709 5.029 4.320 -0.000 0.000 0.290 60 A C -1.166 176.369 177.584 -0.083 0.000 1.136 60 A CA -0.828 51.178 52.037 -0.051 0.000 0.710 60 A CB 1.740 20.712 19.000 -0.048 0.000 1.303 60 A HN 0.711 nan 8.150 nan 0.000 0.413 61 V N -0.321 119.497 119.914 -0.161 0.000 2.334 61 V HA 0.606 4.726 4.120 -0.000 0.000 0.281 61 V C -0.119 175.868 176.094 -0.178 0.000 1.016 61 V CA -0.838 61.317 62.300 -0.242 0.000 0.832 61 V CB 0.496 31.968 31.823 -0.586 0.000 0.999 61 V HN 0.719 nan 8.190 nan 0.000 0.439 62 V N 5.437 125.288 119.914 -0.105 0.000 2.509 62 V HA 0.028 4.148 4.120 -0.000 0.000 0.297 62 V C 1.285 177.315 176.094 -0.107 0.000 1.014 62 V CA 0.493 62.746 62.300 -0.078 0.000 1.127 62 V CB 0.647 32.455 31.823 -0.025 0.000 0.925 62 V HN 0.831 nan 8.190 nan 0.000 0.480 63 V N 4.585 124.414 119.914 -0.142 0.000 2.788 63 V HA 0.206 4.326 4.120 -0.000 0.000 0.241 63 V C 0.821 176.738 176.094 -0.294 0.000 1.083 63 V CA 0.750 62.935 62.300 -0.191 0.000 1.103 63 V CB -0.057 31.643 31.823 -0.206 0.000 0.800 63 V HN 0.824 nan 8.190 nan 0.000 0.476 64 R N 0.575 120.879 120.500 -0.328 0.000 2.532 64 R HA 0.601 4.941 4.340 -0.000 0.000 0.297 64 R C -0.487 175.759 176.300 -0.090 0.000 0.984 64 R CA 0.051 55.866 56.100 -0.474 0.000 0.884 64 R CB 1.949 31.724 30.300 -0.876 0.000 1.182 64 R HN 0.416 nan 8.270 nan 0.000 0.442 65 T N -1.888 112.740 114.554 0.124 0.000 2.907 65 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 65 T C 0.537 175.351 174.700 0.188 0.000 1.043 65 T CA -1.066 61.109 62.100 0.125 0.000 1.003 65 T CB 2.062 70.988 68.868 0.097 0.000 1.084 65 T HN 0.441 nan 8.240 nan 0.000 0.483 66 K N 0.044 120.507 120.400 0.105 0.000 2.217 66 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 66 K C 1.994 178.627 176.600 0.055 0.000 1.051 66 K CA 0.340 56.676 56.287 0.082 0.000 0.952 66 K CB 0.010 32.535 32.500 0.041 0.000 0.736 66 K HN 0.339 nan 8.250 nan 0.000 0.453 67 K N 0.967 121.396 120.400 0.049 0.000 2.360 67 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 67 K C 0.762 177.386 176.600 0.040 0.000 1.046 67 K CA 0.884 57.190 56.287 0.032 0.000 0.945 67 K CB -0.488 32.030 32.500 0.029 0.000 0.750 67 K HN 0.377 nan 8.250 nan 0.000 0.464 68 G N -0.161 108.682 108.800 0.072 0.000 2.752 68 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 68 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 68 G C -0.807 174.133 174.900 0.067 0.000 1.367 68 G CA -0.274 44.857 45.100 0.051 0.000 0.879 68 G HN 0.095 nan 8.290 nan 0.000 0.563 69 V N 0.585 120.522 119.914 0.039 0.000 2.808 69 V HA 0.841 4.961 4.120 -0.000 0.000 0.308 69 V C 0.162 176.267 176.094 0.017 0.000 1.099 69 V CA -0.291 62.040 62.300 0.052 0.000 0.920 69 V CB 1.919 33.801 31.823 0.097 0.000 1.014 69 V HN 1.345 nan 8.190 nan 0.000 0.425 70 R N 2.771 123.284 120.500 0.021 0.000 2.744 70 R HA 0.832 5.172 4.340 -0.000 0.000 0.279 70 R C -1.228 175.082 176.300 0.017 0.000 0.977 70 R CA -1.075 55.031 56.100 0.010 0.000 0.906 70 R CB 2.500 32.802 30.300 0.004 0.000 1.197 70 R HN 0.491 nan 8.270 nan 0.000 0.463 71 R N 1.321 121.828 120.500 0.012 0.000 2.832 71 R HA 0.363 4.703 4.340 -0.000 0.000 0.271 71 R C -2.008 174.298 176.300 0.010 0.000 0.996 71 R CA -2.316 53.793 56.100 0.015 0.000 0.977 71 R CB 1.168 31.478 30.300 0.016 0.000 1.168 71 R HN 0.421 nan 8.270 nan 0.000 0.482 72 P HA -0.376 nan 4.420 nan 0.000 0.225 72 P C 0.746 178.050 177.300 0.005 0.000 0.859 72 P CA 2.379 65.484 63.100 0.008 0.000 1.075 72 P CB -0.129 31.576 31.700 0.008 0.000 0.699 73 D N -1.346 119.057 120.400 0.004 0.000 2.292 73 D HA -0.204 4.436 4.640 -0.000 0.000 0.205 73 D C 1.581 177.880 176.300 -0.000 0.000 0.994 73 D CA 2.304 56.305 54.000 0.001 0.000 0.897 73 D CB -1.044 39.756 40.800 -0.000 0.000 0.907 73 D HN 0.532 nan 8.370 nan 0.000 0.467 74 G N -0.042 108.758 108.800 0.001 0.000 2.345 74 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 74 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 74 G C 0.425 175.322 174.900 -0.005 0.000 1.058 74 G CA 0.816 45.916 45.100 -0.000 0.000 0.632 74 G HN 1.097 nan 8.290 nan 0.000 0.508 75 S N 0.223 115.918 115.700 -0.009 0.000 2.554 75 S HA 0.462 4.932 4.470 -0.000 0.000 0.290 75 S C 0.328 174.915 174.600 -0.021 0.000 1.309 75 S CA 0.557 58.748 58.200 -0.016 0.000 1.047 75 S CB 1.559 64.749 63.200 -0.018 0.000 0.828 75 S HN 1.512 nan 8.310 nan 0.000 0.509 76 V N 3.014 122.908 119.914 -0.033 0.000 3.074 76 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 76 V C -0.037 176.006 176.094 -0.085 0.000 1.117 76 V CA -1.111 61.162 62.300 -0.045 0.000 1.014 76 V CB 1.656 33.458 31.823 -0.034 0.000 1.057 76 V HN 1.029 nan 8.190 nan 0.000 0.438 77 I N 0.651 121.145 120.570 -0.126 0.000 2.512 77 I HA 0.778 4.948 4.170 -0.000 0.000 0.287 77 I C -0.712 175.191 176.117 -0.356 0.000 1.069 77 I CA -0.772 60.375 61.300 -0.255 0.000 1.056 77 I CB 1.926 39.748 38.000 -0.298 0.000 1.229 77 I HN 0.777 nan 8.210 nan 0.000 0.429 78 R N 4.818 125.102 120.500 -0.359 0.000 2.473 78 R HA 0.530 4.870 4.340 -0.000 0.000 0.303 78 R C -1.826 174.324 176.300 -0.250 0.000 1.002 78 R CA -0.629 55.317 56.100 -0.257 0.000 0.884 78 R CB 0.998 31.251 30.300 -0.078 0.000 1.173 78 R HN 0.442 nan 8.270 nan 0.000 0.464 79 F N 3.135 123.087 119.950 0.004 0.000 2.466 79 F HA 0.082 4.608 4.527 -0.000 0.000 0.363 79 F C 0.769 176.569 175.800 -0.001 0.000 1.109 79 F CA -1.147 56.854 58.000 0.003 0.000 1.161 79 F CB 0.447 39.450 39.000 0.005 0.000 1.117 79 F HN 0.507 nan 8.300 nan 0.000 0.539 80 D N 2.360 122.840 120.400 0.133 0.000 2.479 80 D HA 0.311 4.951 4.640 -0.000 0.000 0.253 80 D C 0.486 176.836 176.300 0.082 0.000 1.278 80 D CA 0.152 54.201 54.000 0.081 0.000 1.145 80 D CB 0.177 41.002 40.800 0.043 0.000 1.118 80 D HN 0.835 nan 8.370 nan 0.000 0.513 81 G N 1.786 110.637 108.800 0.086 0.000 2.151 81 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.183 81 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.183 81 G C -0.548 174.373 174.900 0.035 0.000 1.472 81 G CA -1.052 44.077 45.100 0.049 0.000 1.060 81 G HN 0.268 nan 8.290 nan 0.000 0.641 82 N N 0.080 118.789 118.700 0.015 0.000 2.340 82 N HA 0.635 5.375 4.740 -0.000 0.000 0.236 82 N C 0.485 175.971 175.510 -0.040 0.000 1.296 82 N CA 1.262 54.308 53.050 -0.007 0.000 0.896 82 N CB 1.569 40.053 38.487 -0.006 0.000 1.127 82 N HN 1.687 nan 8.380 nan 0.000 0.442 83 A N -0.707 122.074 122.820 -0.065 0.000 2.569 83 A HA 0.526 4.846 4.320 -0.000 0.000 0.292 83 A C -0.886 176.643 177.584 -0.092 0.000 1.032 83 A CA -0.779 51.210 52.037 -0.081 0.000 0.669 83 A CB 0.159 19.097 19.000 -0.103 0.000 1.290 83 A HN 0.944 nan 8.150 nan 0.000 0.422 84 C N -0.756 118.497 119.300 -0.079 0.000 3.336 84 C HA 0.922 5.381 4.460 -0.000 0.000 0.339 84 C C -1.365 173.580 174.990 -0.074 0.000 1.468 84 C CA -0.668 58.298 59.018 -0.087 0.000 1.287 84 C CB 0.971 28.669 27.740 -0.070 0.000 1.682 84 C HN 1.406 nan 8.230 nan 0.000 0.451 85 V N 2.486 122.344 119.914 -0.092 0.000 2.525 85 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 85 V C 0.157 176.207 176.094 -0.074 0.000 1.034 85 V CA -0.271 61.985 62.300 -0.073 0.000 0.863 85 V CB 1.407 33.175 31.823 -0.092 0.000 0.999 85 V HN 0.896 nan 8.190 nan 0.000 0.423 86 L N 5.586 126.785 121.223 -0.040 0.000 2.473 86 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 86 L C -0.323 176.529 176.870 -0.031 0.000 1.243 86 L CA -0.154 54.667 54.840 -0.030 0.000 0.822 86 L CB 0.026 42.078 42.059 -0.012 0.000 1.101 86 L HN 0.609 nan 8.230 nan 0.000 0.507 87 L N -1.716 119.497 121.223 -0.016 0.000 2.643 87 L HA 0.357 4.697 4.340 -0.000 0.000 0.256 87 L C -0.479 176.398 176.870 0.012 0.000 0.931 87 L CA -0.845 53.994 54.840 -0.003 0.000 0.895 87 L CB 1.558 43.615 42.059 -0.003 0.000 1.430 87 L HN 0.668 nan 8.230 nan 0.000 0.419 88 N N 1.966 120.676 118.700 0.017 0.000 2.138 88 N HA -0.166 4.574 4.740 -0.000 0.000 0.271 88 N C 0.044 175.567 175.510 0.023 0.000 1.272 88 N CA 1.021 54.083 53.050 0.019 0.000 0.819 88 N CB 0.664 39.163 38.487 0.021 0.000 1.052 88 N HN 1.036 nan 8.380 nan 0.000 0.479 89 N N 3.121 121.831 118.700 0.018 0.000 2.085 89 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 89 N C 1.127 176.649 175.510 0.020 0.000 1.058 89 N CA 1.014 54.075 53.050 0.018 0.000 0.849 89 N CB -0.101 38.393 38.487 0.013 0.000 1.038 89 N HN 0.718 nan 8.380 nan 0.000 0.434 90 N N -0.103 118.606 118.700 0.015 0.000 2.659 90 N HA -0.095 4.645 4.740 -0.000 0.000 0.194 90 N C -0.218 175.302 175.510 0.016 0.000 1.140 90 N CA 0.809 53.867 53.050 0.014 0.000 0.936 90 N CB 0.148 38.641 38.487 0.010 0.000 0.970 90 N HN 0.042 nan 8.380 nan 0.000 0.449 91 S N -0.179 115.534 115.700 0.022 0.000 2.586 91 S HA 0.061 4.531 4.470 -0.000 0.000 0.218 91 S C -0.640 173.983 174.600 0.037 0.000 0.761 91 S CA -0.566 57.649 58.200 0.024 0.000 0.999 91 S CB 0.382 63.593 63.200 0.018 0.000 1.634 91 S HN 0.228 nan 8.310 nan 0.000 0.482 92 E N 1.237 121.468 120.200 0.051 0.000 3.900 92 E HA -0.216 4.134 4.350 -0.000 0.000 0.233 92 E C -0.189 176.459 176.600 0.081 0.000 1.517 92 E CA 1.061 57.512 56.400 0.085 0.000 2.421 92 E CB -0.591 29.175 29.700 0.110 0.000 2.116 92 E HN 0.549 nan 8.360 nan 0.000 0.445 93 Q N -1.223 118.651 119.800 0.123 0.000 3.245 93 Q HA -0.133 4.207 4.340 -0.000 0.000 0.024 93 Q C -2.256 173.774 176.000 0.049 0.000 1.715 93 Q CA 1.138 57.000 55.803 0.099 0.000 0.237 93 Q CB -1.358 27.422 28.738 0.069 0.000 0.587 93 Q HN 0.456 nan 8.270 nan 0.000 0.322 94 P HA -0.007 nan 4.420 nan 0.000 0.269 94 P C 0.561 177.863 177.300 0.005 0.000 1.211 94 P CA 0.296 63.395 63.100 -0.002 0.000 0.781 94 P CB 0.424 32.116 31.700 -0.013 0.000 0.877 95 I N -0.369 120.201 120.570 0.001 0.000 3.790 95 I HA 0.234 4.404 4.170 -0.000 0.000 0.305 95 I C 0.946 177.066 176.117 0.006 0.000 1.253 95 I CA 0.239 61.542 61.300 0.006 0.000 1.355 95 I CB 0.194 38.198 38.000 0.007 0.000 1.137 95 I HN 0.350 nan 8.210 nan 0.000 0.435 96 G N 0.010 108.814 108.800 0.006 0.000 2.547 96 G HA2 0.307 4.267 3.960 -0.000 0.000 0.291 96 G HA3 0.307 4.267 3.960 -0.000 0.000 0.291 96 G C 0.801 175.693 174.900 -0.013 0.000 1.211 96 G CA 0.432 45.537 45.100 0.009 0.000 0.950 96 G HN 0.294 nan 8.290 nan 0.000 0.504 97 T N -1.933 112.607 114.554 -0.024 0.000 2.953 97 T HA 0.183 4.533 4.350 -0.000 0.000 0.247 97 T C 0.972 175.618 174.700 -0.090 0.000 1.029 97 T CA 0.225 62.299 62.100 -0.045 0.000 1.144 97 T CB 0.115 68.961 68.868 -0.037 0.000 0.870 97 T HN 0.299 nan 8.240 nan 0.000 0.446 98 R N 0.578 120.987 120.500 -0.150 0.000 2.720 98 R HA 0.729 5.069 4.340 -0.000 0.000 0.272 98 R C -1.188 174.886 176.300 -0.377 0.000 0.991 98 R CA -1.149 54.781 56.100 -0.284 0.000 1.010 98 R CB 0.780 30.834 30.300 -0.411 0.000 1.141 98 R HN 0.277 nan 8.270 nan 0.000 0.494 99 I N 1.697 122.023 120.570 -0.406 0.000 2.466 99 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 99 I C -0.646 175.249 176.117 -0.369 0.000 1.026 99 I CA -0.424 60.699 61.300 -0.295 0.000 1.078 99 I CB 1.113 39.035 38.000 -0.129 0.000 1.249 99 I HN 0.345 nan 8.210 nan 0.000 0.429 100 F N 3.312 123.238 119.950 -0.040 0.000 2.411 100 F HA 0.785 5.312 4.527 -0.000 0.000 0.324 100 F C 1.173 176.945 175.800 -0.047 0.000 1.086 100 F CA -0.748 57.231 58.000 -0.035 0.000 1.028 100 F CB 0.457 39.438 39.000 -0.032 0.000 1.284 100 F HN 0.663 nan 8.300 nan 0.000 0.501 101 G N 1.316 110.215 108.800 0.165 0.000 2.870 101 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.685 101 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.685 101 G C -2.923 171.989 174.900 0.021 0.000 1.556 101 G CA -1.289 43.853 45.100 0.070 0.000 1.042 101 G HN 0.543 nan 8.290 nan 0.000 0.592 102 P HA 0.453 nan 4.420 nan 0.000 0.272 102 P C 0.723 178.006 177.300 -0.027 0.000 1.223 102 P CA 0.361 63.490 63.100 0.048 0.000 0.784 102 P CB 1.405 33.190 31.700 0.141 0.000 0.923 103 V N -0.436 119.484 119.914 0.009 0.000 3.770 103 V HA 0.818 4.938 4.120 -0.000 0.000 0.288 103 V C -0.043 176.116 176.094 0.108 0.000 1.291 103 V CA -0.476 61.804 62.300 -0.033 0.000 0.948 103 V CB 0.888 32.695 31.823 -0.027 0.000 1.269 103 V HN 0.703 nan 8.190 nan 0.000 0.469 104 T N -0.820 113.795 114.554 0.101 0.000 2.901 104 T HA 0.522 4.872 4.350 -0.000 0.000 0.293 104 T C 0.588 175.351 174.700 0.104 0.000 1.084 104 T CA -0.438 61.761 62.100 0.165 0.000 1.008 104 T CB 1.845 70.850 68.868 0.227 0.000 1.170 104 T HN 0.988 nan 8.240 nan 0.000 0.509 105 R N 0.469 121.027 120.500 0.096 0.000 2.307 105 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 105 R C 0.510 176.856 176.300 0.077 0.000 1.000 105 R CA 0.868 57.012 56.100 0.074 0.000 1.023 105 R CB -0.665 29.670 30.300 0.058 0.000 0.908 105 R HN 0.600 nan 8.270 nan 0.000 0.473 106 E N 1.047 121.301 120.200 0.091 0.000 2.268 106 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 106 E C 1.147 177.819 176.600 0.119 0.000 0.995 106 E CA 0.749 57.206 56.400 0.095 0.000 0.836 106 E CB -0.116 29.645 29.700 0.101 0.000 0.763 106 E HN 0.273 nan 8.360 nan 0.000 0.491 107 L N -0.013 121.286 121.223 0.126 0.000 2.592 107 L HA 0.132 4.472 4.340 -0.000 0.000 0.227 107 L C 1.501 178.470 176.870 0.164 0.000 1.127 107 L CA 0.228 55.182 54.840 0.189 0.000 0.884 107 L CB -0.196 41.940 42.059 0.129 0.000 1.065 107 L HN 0.001 nan 8.230 nan 0.000 0.457 108 R N 0.332 120.893 120.500 0.102 0.000 2.346 108 R HA 0.064 4.404 4.340 -0.000 0.000 0.208 108 R C 0.652 176.984 176.300 0.054 0.000 1.052 108 R CA 0.331 56.474 56.100 0.072 0.000 1.116 108 R CB -0.869 29.462 30.300 0.052 0.000 1.003 108 R HN 0.329 nan 8.270 nan 0.000 0.482 109 S N -0.070 115.665 115.700 0.058 0.000 2.562 109 S HA 0.048 4.518 4.470 -0.000 0.000 0.281 109 S C 0.297 174.878 174.600 -0.031 0.000 1.333 109 S CA -0.692 57.502 58.200 -0.010 0.000 1.052 109 S CB 1.264 64.420 63.200 -0.073 0.000 0.884 109 S HN 0.398 nan 8.310 nan 0.000 0.506 110 E N 1.361 121.532 120.200 -0.047 0.000 2.495 110 E HA -0.032 4.318 4.350 -0.000 0.000 0.204 110 E C 1.118 177.674 176.600 -0.075 0.000 1.163 110 E CA 0.518 56.893 56.400 -0.042 0.000 0.922 110 E CB -0.033 29.645 29.700 -0.037 0.000 0.918 110 E HN 0.597 nan 8.360 nan 0.000 0.537 111 K N -1.132 119.179 120.400 -0.149 0.000 2.367 111 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 111 K C 1.015 177.533 176.600 -0.137 0.000 1.132 111 K CA 0.419 56.559 56.287 -0.245 0.000 0.941 111 K CB 0.115 32.310 32.500 -0.509 0.000 1.052 111 K HN 0.193 nan 8.250 nan 0.000 0.507 112 F N 1.538 121.488 119.950 0.000 0.000 2.639 112 F HA 0.245 4.772 4.527 0.000 0.000 0.302 112 F C 1.880 177.678 175.800 -0.003 0.000 1.097 112 F CA -0.582 57.417 58.000 -0.001 0.000 1.294 112 F CB 0.144 39.144 39.000 0.000 0.000 1.027 112 F HN -0.238 nan 8.300 nan 0.000 0.550 113 M N 0.430 120.118 119.600 0.146 0.000 2.116 113 M HA -0.310 4.170 4.480 -0.000 0.000 0.255 113 M C 2.333 178.676 176.300 0.072 0.000 1.075 113 M CA 1.803 57.154 55.300 0.085 0.000 1.087 113 M CB -0.822 31.804 32.600 0.045 0.000 1.340 113 M HN 0.082 nan 8.290 nan 0.000 0.402 114 K N 0.737 121.183 120.400 0.076 0.000 2.127 114 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 114 K C 1.625 178.241 176.600 0.027 0.000 1.047 114 K CA 1.414 57.729 56.287 0.046 0.000 0.927 114 K CB -0.505 32.026 32.500 0.051 0.000 0.716 114 K HN 0.466 nan 8.250 nan 0.000 0.450 115 I N 0.068 120.659 120.570 0.035 0.000 2.296 115 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 115 I C 1.536 177.649 176.117 -0.006 0.000 1.087 115 I CA 0.958 62.254 61.300 -0.008 0.000 1.393 115 I CB -0.115 37.857 38.000 -0.047 0.000 1.093 115 I HN 0.206 nan 8.210 nan 0.000 0.421 116 I N 0.312 120.895 120.570 0.021 0.000 2.800 116 I HA -0.150 4.020 4.170 -0.000 0.000 0.266 116 I C 1.796 177.920 176.117 0.012 0.000 1.249 116 I CA 1.227 62.539 61.300 0.020 0.000 1.458 116 I CB -1.349 36.677 38.000 0.044 0.000 1.093 116 I HN 0.214 nan 8.210 nan 0.000 0.466 117 S N 0.096 115.800 115.700 0.007 0.000 2.685 117 S HA 0.505 4.975 4.470 -0.000 0.000 0.240 117 S C 0.094 174.684 174.600 -0.016 0.000 0.967 117 S CA -0.493 57.707 58.200 0.000 0.000 1.009 117 S CB -0.853 62.349 63.200 0.004 0.000 0.776 117 S HN 0.312 nan 8.310 nan 0.000 0.467 118 L N 0.961 122.168 121.223 -0.026 0.000 2.362 118 L HA 0.679 5.019 4.340 -0.000 0.000 0.275 118 L C 1.182 178.026 176.870 -0.044 0.000 0.998 118 L CA -0.188 54.623 54.840 -0.048 0.000 0.820 118 L CB 1.348 43.360 42.059 -0.078 0.000 1.270 118 L HN 0.179 nan 8.230 nan 0.000 0.415 119 A N 3.888 126.680 122.820 -0.046 0.000 1.698 119 A HA -0.323 3.997 4.320 -0.000 0.000 0.315 119 A C -0.492 177.082 177.584 -0.016 0.000 3.574 119 A CA 2.539 54.556 52.037 -0.033 0.000 0.952 119 A CB -2.850 16.122 19.000 -0.046 0.000 0.759 119 A HN 0.776 nan 8.150 nan 0.000 0.516 120 P HA -0.178 nan 4.420 nan 0.000 0.247 120 P C 0.690 178.004 177.300 0.024 0.000 0.966 120 P CA 1.820 64.924 63.100 0.008 0.000 1.099 120 P CB -0.070 31.631 31.700 0.001 0.000 0.721 121 E N -2.719 117.504 120.200 0.038 0.000 2.415 121 E HA 0.425 4.775 4.350 -0.000 0.000 0.255 121 E C -0.609 176.027 176.600 0.061 0.000 0.936 121 E CA -1.054 55.377 56.400 0.052 0.000 0.876 121 E CB 1.218 30.962 29.700 0.073 0.000 1.696 121 E HN 0.019 nan 8.360 nan 0.000 0.435 122 V N 0.000 119.955 119.914 0.068 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.343 62.300 0.072 0.000 1.235 122 V CB 0.000 31.888 31.823 0.108 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556