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 2uyp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIIETQRA PGAIGPYVQG VDLGSMVFTS GQIPVXPQTG EIPADVQDQA DATA SEQUENCE RLSLENVKAI VVAAGLSVGD IIKMTVFITD LNDFATINEV YKQFFDEHQA DATA SEQUENCE TYPTRSCVQV ARLPKDVKLE IEAIAVRS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 K N 2.110 122.528 120.400 0.030 0.000 3.213 2 K HA -0.174 4.141 4.320 -0.009 0.000 0.266 2 K C -0.882 175.733 176.600 0.026 0.000 0.911 2 K CA 1.046 57.349 56.287 0.026 0.000 0.684 2 K CB -1.264 31.244 32.500 0.014 0.000 1.402 2 K HN 0.196 nan 8.250 nan 0.000 0.465 3 K N 1.117 121.537 120.400 0.033 0.000 2.276 3 K HA 0.289 4.604 4.320 -0.009 0.000 0.285 3 K C 0.421 177.041 176.600 0.035 0.000 1.062 3 K CA -0.384 55.920 56.287 0.029 0.000 0.918 3 K CB 0.366 32.883 32.500 0.030 0.000 1.055 3 K HN 0.255 nan 8.250 nan 0.000 0.477 4 I N 4.950 125.535 120.570 0.026 0.000 2.710 4 I HA 0.092 4.257 4.170 -0.009 0.000 0.286 4 I C 0.664 176.798 176.117 0.029 0.000 1.181 4 I CA 0.343 61.659 61.300 0.026 0.000 1.430 4 I CB 0.445 38.452 38.000 0.011 0.000 1.367 4 I HN 0.542 nan 8.210 nan 0.000 0.577 5 I N 6.820 127.413 120.570 0.039 0.000 2.353 5 I HA 0.308 4.473 4.170 -0.009 0.000 0.293 5 I C 0.065 176.198 176.117 0.028 0.000 0.992 5 I CA -0.239 61.083 61.300 0.036 0.000 1.268 5 I CB 1.088 39.117 38.000 0.049 0.000 1.387 5 I HN 0.592 nan 8.210 nan 0.000 0.478 6 E N 4.082 124.294 120.200 0.020 0.000 2.263 6 E HA 0.486 4.831 4.350 -0.009 0.000 0.268 6 E C -1.386 175.223 176.600 0.015 0.000 0.884 6 E CA -0.411 55.996 56.400 0.013 0.000 0.766 6 E CB 2.299 32.001 29.700 0.002 0.000 1.196 6 E HN 0.580 nan 8.360 nan 0.000 0.416 7 T N 1.668 116.233 114.554 0.017 0.000 2.923 7 T HA 0.391 4.736 4.350 -0.009 0.000 0.311 7 T C 0.174 174.884 174.700 0.017 0.000 1.183 7 T CA 0.393 62.504 62.100 0.018 0.000 1.020 7 T CB 1.642 70.524 68.868 0.023 0.000 1.165 7 T HN 0.468 nan 8.240 nan 0.000 0.482 8 Q N 2.166 121.975 119.800 0.015 0.000 2.408 8 Q HA 0.205 4.539 4.340 -0.009 0.000 0.205 8 Q C 1.873 177.883 176.000 0.018 0.000 0.919 8 Q CA 0.637 56.449 55.803 0.015 0.000 0.932 8 Q CB -0.296 28.449 28.738 0.011 0.000 1.058 8 Q HN 0.760 nan 8.270 nan 0.000 0.517 9 R N 0.005 120.517 120.500 0.020 0.000 2.323 9 R HA 0.374 4.709 4.340 -0.009 0.000 0.198 9 R C 0.477 176.792 176.300 0.026 0.000 0.988 9 R CA 0.602 56.716 56.100 0.023 0.000 1.041 9 R CB 0.200 30.514 30.300 0.024 0.000 0.926 9 R HN 0.504 nan 8.270 nan 0.000 0.476 10 A N 1.551 124.388 122.820 0.028 0.000 2.384 10 A HA 0.593 4.908 4.320 -0.009 0.000 0.312 10 A C -2.589 175.017 177.584 0.037 0.000 1.113 10 A CA -1.998 50.059 52.037 0.033 0.000 0.779 10 A CB 1.244 20.268 19.000 0.040 0.000 1.307 10 A HN -0.160 nan 8.150 nan 0.000 0.436 11 P HA 0.282 nan 4.420 nan 0.000 0.268 11 P C 0.398 177.734 177.300 0.060 0.000 1.205 11 P CA 0.338 63.467 63.100 0.048 0.000 0.771 11 P CB 0.610 32.342 31.700 0.053 0.000 0.858 12 G N 1.668 110.493 108.800 0.042 0.000 2.539 12 G HA2 0.426 4.380 3.960 -0.009 0.000 0.258 12 G HA3 0.426 4.380 3.960 -0.009 0.000 0.258 12 G C -0.427 174.490 174.900 0.029 0.000 1.202 12 G CA -0.422 44.690 45.100 0.020 0.000 0.851 12 G HN 0.596 nan 8.290 nan 0.000 0.556 13 A N 1.559 124.340 122.820 -0.064 0.000 2.395 13 A HA 0.485 4.799 4.320 -0.009 0.000 0.286 13 A C 0.142 177.593 177.584 -0.223 0.000 1.193 13 A CA -0.236 51.630 52.037 -0.284 0.000 0.852 13 A CB -0.143 18.412 19.000 -0.742 0.000 1.118 13 A HN 0.495 nan 8.150 nan 0.000 0.524 14 I N 2.924 123.462 120.570 -0.054 0.000 2.388 14 I HA 0.634 4.798 4.170 -0.009 0.000 0.281 14 I C 0.631 176.775 176.117 0.045 0.000 1.046 14 I CA 0.288 61.577 61.300 -0.018 0.000 1.187 14 I CB -0.334 37.683 38.000 0.028 0.000 1.351 14 I HN 0.904 nan 8.210 nan 0.000 0.472 15 G N 7.982 116.763 108.800 -0.031 0.000 2.351 15 G HA2 0.115 4.070 3.960 -0.009 0.000 0.353 15 G HA3 0.115 4.070 3.960 -0.009 0.000 0.353 15 G C -3.086 171.771 174.900 -0.071 0.000 1.358 15 G CA -0.715 44.423 45.100 0.062 0.000 0.995 15 G HN 0.324 nan 8.290 nan 0.000 0.611 16 P HA 0.422 nan 4.420 nan 0.000 0.208 16 P C -1.071 176.320 177.300 0.151 0.000 1.837 16 P CA -0.096 63.037 63.100 0.054 0.000 0.953 16 P CB -0.846 30.893 31.700 0.064 0.000 1.870 17 Y N -1.206 119.095 120.300 0.000 0.000 2.655 17 Y HA 0.698 5.243 4.550 -0.008 0.000 0.336 17 Y C -0.844 175.061 175.900 0.008 0.000 1.154 17 Y CA -2.003 56.099 58.100 0.003 0.000 1.055 17 Y CB 0.705 39.169 38.460 0.006 0.000 1.295 17 Y HN -0.078 nan 8.280 nan 0.000 0.465 18 V N -0.811 119.117 119.914 0.025 0.000 2.919 18 V HA 0.467 4.581 4.120 -0.009 0.000 0.316 18 V C 0.714 176.889 176.094 0.134 0.000 1.077 18 V CA -0.841 61.446 62.300 -0.023 0.000 0.977 18 V CB 1.752 33.575 31.823 0.001 0.000 1.039 18 V HN 1.032 nan 8.190 nan 0.000 0.441 19 Q N 2.001 121.859 119.800 0.096 0.000 2.077 19 Q HA 0.145 4.479 4.340 -0.009 0.000 0.206 19 Q C 0.971 177.050 176.000 0.132 0.000 0.989 19 Q CA 2.082 57.969 55.803 0.139 0.000 0.853 19 Q CB -0.085 28.705 28.738 0.086 0.000 0.907 19 Q HN 1.077 nan 8.270 nan 0.000 0.418 20 G N -1.619 107.245 108.800 0.106 0.000 2.677 20 G HA2 0.510 4.464 3.960 -0.009 0.000 0.291 20 G HA3 0.510 4.464 3.960 -0.009 0.000 0.291 20 G C -1.895 173.068 174.900 0.105 0.000 1.435 20 G CA -0.620 44.551 45.100 0.117 0.000 0.826 20 G HN -0.044 nan 8.290 nan 0.000 0.491 21 V N 0.877 120.872 119.914 0.135 0.000 2.588 21 V HA 0.487 4.601 4.120 -0.009 0.000 0.304 21 V C -1.246 174.935 176.094 0.145 0.000 1.042 21 V CA -0.715 61.655 62.300 0.118 0.000 0.877 21 V CB 1.912 33.791 31.823 0.092 0.000 0.996 21 V HN 0.768 nan 8.190 nan 0.000 0.425 22 D N 3.802 124.263 120.400 0.102 0.000 2.233 22 D HA 0.443 5.078 4.640 -0.009 0.000 0.240 22 D C 0.305 176.659 176.300 0.090 0.000 1.074 22 D CA -0.169 53.887 54.000 0.094 0.000 0.838 22 D CB 1.877 42.714 40.800 0.062 0.000 1.124 22 D HN 0.426 nan 8.370 nan 0.000 0.475 23 L N 2.658 123.946 121.223 0.108 0.000 2.766 23 L HA 0.359 4.693 4.340 -0.009 0.000 0.242 23 L C 1.614 178.526 176.870 0.070 0.000 1.136 23 L CA 0.180 55.078 54.840 0.097 0.000 0.933 23 L CB 0.301 42.447 42.059 0.145 0.000 1.241 23 L HN 0.727 nan 8.230 nan 0.000 0.522 24 G N 0.516 109.351 108.800 0.059 0.000 3.141 24 G HA2 -0.347 3.607 3.960 -0.009 0.000 0.205 24 G HA3 -0.347 3.607 3.960 -0.009 0.000 0.205 24 G C 1.045 175.968 174.900 0.038 0.000 1.924 24 G CA 0.320 45.445 45.100 0.042 0.000 1.573 24 G HN 0.245 nan 8.290 nan 0.000 0.591 25 S N 1.064 116.789 115.700 0.042 0.000 2.436 25 S HA 0.387 4.852 4.470 -0.009 0.000 0.228 25 S C 1.132 175.746 174.600 0.023 0.000 1.014 25 S CA 1.667 59.886 58.200 0.032 0.000 0.950 25 S CB -0.332 62.890 63.200 0.037 0.000 0.784 25 S HN 1.245 nan 8.310 nan 0.000 0.504 26 M N 0.310 119.935 119.600 0.042 0.000 2.484 26 M HA 0.704 5.179 4.480 -0.009 0.000 0.289 26 M C -1.861 174.466 176.300 0.045 0.000 1.206 26 M CA -0.961 54.340 55.300 0.002 0.000 0.892 26 M CB 2.405 34.968 32.600 -0.061 0.000 1.712 26 M HN -0.220 nan 8.290 nan 0.000 0.462 27 V N 2.463 122.358 119.914 -0.032 0.000 2.417 27 V HA 0.573 4.687 4.120 -0.009 0.000 0.291 27 V C -1.219 174.839 176.094 -0.060 0.000 1.024 27 V CA -0.290 62.029 62.300 0.032 0.000 0.861 27 V CB 1.635 33.473 31.823 0.025 0.000 0.985 27 V HN 0.684 nan 8.190 nan 0.000 0.436 28 F N 2.602 122.576 119.950 0.041 0.000 2.469 28 F HA 0.607 5.127 4.527 -0.010 0.000 0.332 28 F C 0.757 176.589 175.800 0.053 0.000 1.103 28 F CA -0.448 57.580 58.000 0.047 0.000 0.979 28 F CB 2.157 41.184 39.000 0.047 0.000 1.137 28 F HN 0.536 nan 8.300 nan 0.000 0.463 29 T N -0.372 114.310 114.554 0.212 0.000 2.929 29 T HA 0.530 4.874 4.350 -0.009 0.000 0.284 29 T C 0.195 175.000 174.700 0.174 0.000 1.014 29 T CA -0.804 61.393 62.100 0.163 0.000 1.051 29 T CB 1.255 70.187 68.868 0.106 0.000 1.028 29 T HN 0.453 nan 8.240 nan 0.000 0.485 30 S N 0.798 116.589 115.700 0.152 0.000 2.580 30 S HA 0.445 4.910 4.470 -0.009 0.000 0.266 30 S C 1.076 175.731 174.600 0.090 0.000 1.354 30 S CA -0.212 58.057 58.200 0.116 0.000 1.008 30 S CB 0.026 63.303 63.200 0.128 0.000 0.898 30 S HN 1.095 nan 8.310 nan 0.000 0.555 31 G N 1.717 110.553 108.800 0.060 0.000 2.299 31 G HA2 0.206 4.160 3.960 -0.009 0.000 0.256 31 G HA3 0.206 4.160 3.960 -0.009 0.000 0.256 31 G C -0.438 174.486 174.900 0.041 0.000 1.259 31 G CA -0.350 44.800 45.100 0.083 0.000 0.943 31 G HN 0.471 nan 8.290 nan 0.000 0.479 32 Q N 1.401 121.238 119.800 0.062 0.000 2.290 32 Q HA 0.354 4.689 4.340 -0.009 0.000 0.259 32 Q C 0.575 176.595 176.000 0.033 0.000 0.941 32 Q CA -0.429 55.397 55.803 0.037 0.000 0.912 32 Q CB 2.094 30.848 28.738 0.027 0.000 1.244 32 Q HN 0.736 nan 8.270 nan 0.000 0.441 33 I N -0.380 120.201 120.570 0.019 0.000 2.676 33 I HA 0.529 4.693 4.170 -0.009 0.000 0.309 33 I C -2.044 174.081 176.117 0.013 0.000 0.990 33 I CA -2.783 58.527 61.300 0.017 0.000 1.168 33 I CB 1.793 39.795 38.000 0.004 0.000 1.343 33 I HN 0.230 nan 8.210 nan 0.000 0.482 34 P HA 0.181 nan 4.420 nan 0.000 0.230 34 P C -0.261 177.045 177.300 0.011 0.000 1.791 34 P CA 0.113 63.218 63.100 0.008 0.000 1.020 34 P CB 0.206 31.912 31.700 0.010 0.000 1.977 38 Q N 0.511 120.321 119.800 0.016 0.000 2.163 38 Q HA 0.046 4.380 4.340 -0.009 0.000 0.198 38 Q C 2.090 178.097 176.000 0.012 0.000 0.954 38 Q CA 1.990 57.801 55.803 0.013 0.000 0.851 38 Q CB -0.673 28.073 28.738 0.013 0.000 0.928 38 Q HN 0.788 nan 8.270 nan 0.000 0.459 39 T N -4.010 110.551 114.554 0.013 0.000 2.990 39 T HA 0.377 4.722 4.350 -0.009 0.000 0.249 39 T C 1.740 176.447 174.700 0.013 0.000 1.039 39 T CA 0.909 63.016 62.100 0.012 0.000 1.036 39 T CB 0.371 69.245 68.868 0.011 0.000 0.994 39 T HN 0.737 nan 8.240 nan 0.000 0.489 40 G N 1.634 110.443 108.800 0.015 0.000 2.162 40 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.260 40 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.260 40 G C -0.157 174.752 174.900 0.015 0.000 0.976 40 G CA 0.288 45.398 45.100 0.016 0.000 0.655 40 G HN 0.647 nan 8.290 nan 0.000 0.533 41 E N -0.394 119.814 120.200 0.014 0.000 2.283 41 E HA 0.626 4.971 4.350 -0.009 0.000 0.267 41 E C 0.378 176.986 176.600 0.013 0.000 1.045 41 E CA -0.698 55.709 56.400 0.012 0.000 0.884 41 E CB 1.357 31.064 29.700 0.011 0.000 1.106 41 E HN 0.339 nan 8.360 nan 0.000 0.408 42 I N 3.155 123.732 120.570 0.012 0.000 2.330 42 I HA 0.183 4.347 4.170 -0.009 0.000 0.289 42 I C -1.971 174.153 176.117 0.012 0.000 1.001 42 I CA -2.000 59.308 61.300 0.012 0.000 1.193 42 I CB 1.349 39.356 38.000 0.011 0.000 1.345 42 I HN 0.130 nan 8.210 nan 0.000 0.461 43 P HA 0.121 nan 4.420 nan 0.000 0.271 43 P C 0.326 177.634 177.300 0.014 0.000 1.218 43 P CA -0.275 62.833 63.100 0.013 0.000 0.780 43 P CB 1.385 33.093 31.700 0.014 0.000 0.901 44 A N 2.184 125.012 122.820 0.013 0.000 1.968 44 A HA -0.067 4.247 4.320 -0.009 0.000 0.217 44 A C 1.082 178.675 177.584 0.016 0.000 1.169 44 A CA 0.910 52.955 52.037 0.013 0.000 0.638 44 A CB -0.561 18.446 19.000 0.012 0.000 0.812 44 A HN 0.649 nan 8.150 nan 0.000 0.446 45 D N 0.037 120.446 120.400 0.016 0.000 2.308 45 D HA 0.163 4.797 4.640 -0.009 0.000 0.251 45 D C 1.069 177.382 176.300 0.022 0.000 1.127 45 D CA 0.021 54.032 54.000 0.019 0.000 0.876 45 D CB 1.691 42.502 40.800 0.018 0.000 1.176 45 D HN -0.016 nan 8.370 nan 0.000 0.446 46 V N 4.399 124.328 119.914 0.025 0.000 2.594 46 V HA -0.261 3.853 4.120 -0.009 0.000 0.253 46 V C 2.077 178.190 176.094 0.033 0.000 1.069 46 V CA 1.887 64.206 62.300 0.031 0.000 1.082 46 V CB -0.159 31.687 31.823 0.037 0.000 0.680 46 V HN 0.581 nan 8.190 nan 0.000 0.469 47 Q N -0.788 119.030 119.800 0.030 0.000 2.046 47 Q HA -0.196 4.139 4.340 -0.009 0.000 0.200 47 Q C 2.032 178.049 176.000 0.028 0.000 0.975 47 Q CA 1.848 57.670 55.803 0.032 0.000 0.836 47 Q CB -0.294 28.462 28.738 0.031 0.000 0.896 47 Q HN 0.604 nan 8.270 nan 0.000 0.428 48 D N 0.984 121.398 120.400 0.024 0.000 2.092 48 D HA -0.181 4.453 4.640 -0.009 0.000 0.193 48 D C 2.030 178.339 176.300 0.014 0.000 0.994 48 D CA 1.224 55.236 54.000 0.020 0.000 0.828 48 D CB -0.239 40.572 40.800 0.019 0.000 0.963 48 D HN 0.293 nan 8.370 nan 0.000 0.450 49 Q N 0.381 120.191 119.800 0.016 0.000 2.096 49 Q HA -0.195 4.140 4.340 -0.009 0.000 0.208 49 Q C 2.244 178.249 176.000 0.008 0.000 0.993 49 Q CA 1.707 57.519 55.803 0.015 0.000 0.862 49 Q CB -0.221 28.531 28.738 0.023 0.000 0.915 49 Q HN 0.249 nan 8.270 nan 0.000 0.416 50 A N 1.251 124.081 122.820 0.017 0.000 1.858 50 A HA -0.240 4.075 4.320 -0.009 0.000 0.216 50 A C 2.086 179.643 177.584 -0.046 0.000 1.190 50 A CA 1.753 53.798 52.037 0.013 0.000 0.617 50 A CB -0.564 18.467 19.000 0.052 0.000 0.827 50 A HN 0.169 nan 8.150 nan 0.000 0.443 51 R N -0.410 120.073 120.500 -0.029 0.000 2.096 51 R HA -0.158 4.176 4.340 -0.009 0.000 0.240 51 R C 1.880 178.123 176.300 -0.095 0.000 1.139 51 R CA 1.974 58.042 56.100 -0.052 0.000 0.952 51 R CB -1.140 29.175 30.300 0.025 0.000 0.854 51 R HN 0.423 nan 8.270 nan 0.000 0.436 52 L N 0.158 121.351 121.223 -0.049 0.000 1.994 52 L HA -0.078 4.257 4.340 -0.009 0.000 0.208 52 L C 2.164 178.992 176.870 -0.071 0.000 1.071 52 L CA 2.118 56.933 54.840 -0.041 0.000 0.745 52 L CB -1.316 40.736 42.059 -0.011 0.000 0.892 52 L HN 0.232 nan 8.230 nan 0.000 0.431 53 S N -0.606 115.052 115.700 -0.069 0.000 2.378 53 S HA -0.250 4.215 4.470 -0.009 0.000 0.229 53 S C 1.975 176.470 174.600 -0.176 0.000 1.052 53 S CA 2.035 60.188 58.200 -0.078 0.000 1.084 53 S CB -0.484 62.691 63.200 -0.041 0.000 0.950 53 S HN 0.461 nan 8.310 nan 0.000 0.440 54 L N 1.206 122.223 121.223 -0.344 0.000 2.017 54 L HA -0.135 4.200 4.340 -0.009 0.000 0.208 54 L C 2.746 179.267 176.870 -0.580 0.000 1.073 54 L CA 1.245 55.643 54.840 -0.736 0.000 0.745 54 L CB -0.617 40.571 42.059 -1.452 0.000 0.894 54 L HN 0.233 nan 8.230 nan 0.000 0.432 55 E N 0.305 120.324 120.200 -0.301 0.000 2.065 55 E HA -0.245 4.099 4.350 -0.009 0.000 0.201 55 E C 1.966 178.549 176.600 -0.028 0.000 1.016 55 E CA 1.444 57.826 56.400 -0.030 0.000 0.818 55 E CB -0.566 29.149 29.700 0.025 0.000 0.749 55 E HN 0.466 nan 8.360 nan 0.000 0.453 56 N N 0.356 119.027 118.700 -0.048 0.000 2.205 56 N HA -0.120 4.614 4.740 -0.009 0.000 0.186 56 N C 1.970 177.472 175.510 -0.013 0.000 1.015 56 N CA 0.671 53.712 53.050 -0.016 0.000 0.862 56 N CB -0.406 38.076 38.487 -0.007 0.000 0.986 56 N HN -0.001 nan 8.380 nan 0.000 0.429 57 V N 1.155 121.037 119.914 -0.053 0.000 2.358 57 V HA -0.188 3.927 4.120 -0.009 0.000 0.246 57 V C 2.427 178.515 176.094 -0.010 0.000 1.047 57 V CA 1.431 63.710 62.300 -0.034 0.000 1.035 57 V CB -0.359 31.421 31.823 -0.073 0.000 0.658 57 V HN 0.328 nan 8.190 nan 0.000 0.452 58 K N 0.024 120.419 120.400 -0.008 0.000 2.026 58 K HA -0.177 4.138 4.320 -0.009 0.000 0.208 58 K C 2.244 178.857 176.600 0.022 0.000 1.048 58 K CA 1.492 57.794 56.287 0.026 0.000 0.929 58 K CB -0.371 32.196 32.500 0.111 0.000 0.713 58 K HN 0.411 nan 8.250 nan 0.000 0.439 59 A N 1.455 124.292 122.820 0.028 0.000 1.903 59 A HA -0.215 4.099 4.320 -0.009 0.000 0.219 59 A C 2.091 179.691 177.584 0.026 0.000 1.191 59 A CA 1.999 54.053 52.037 0.028 0.000 0.638 59 A CB -0.719 18.298 19.000 0.028 0.000 0.823 59 A HN 0.378 nan 8.150 nan 0.000 0.451 60 I N -0.845 119.743 120.570 0.030 0.000 2.286 60 I HA -0.158 4.006 4.170 -0.009 0.000 0.245 60 I C 2.287 178.424 176.117 0.033 0.000 1.104 60 I CA 0.865 62.188 61.300 0.037 0.000 1.397 60 I CB -0.336 37.694 38.000 0.050 0.000 1.072 60 I HN 0.143 nan 8.210 nan 0.000 0.417 61 V N 0.359 120.288 119.914 0.026 0.000 2.427 61 V HA -0.205 3.909 4.120 -0.009 0.000 0.248 61 V C 2.417 178.520 176.094 0.015 0.000 1.051 61 V CA 1.421 63.733 62.300 0.020 0.000 1.048 61 V CB -0.248 31.583 31.823 0.014 0.000 0.666 61 V HN 0.243 nan 8.190 nan 0.000 0.456 62 V N 0.178 120.100 119.914 0.012 0.000 2.427 62 V HA -0.180 3.934 4.120 -0.009 0.000 0.248 62 V C 2.647 178.750 176.094 0.015 0.000 1.051 62 V CA 1.703 64.010 62.300 0.011 0.000 1.048 62 V CB -0.823 31.006 31.823 0.010 0.000 0.666 62 V HN 0.556 nan 8.190 nan 0.000 0.456 63 A N 0.042 122.873 122.820 0.020 0.000 2.019 63 A HA -0.080 4.234 4.320 -0.009 0.000 0.219 63 A C 2.259 179.856 177.584 0.021 0.000 1.164 63 A CA 1.733 53.782 52.037 0.020 0.000 0.644 63 A CB -0.538 18.476 19.000 0.024 0.000 0.805 63 A HN 0.582 nan 8.150 nan 0.000 0.449 64 A N -1.657 121.178 122.820 0.024 0.000 2.239 64 A HA 0.379 4.693 4.320 -0.009 0.000 0.209 64 A C 1.815 179.411 177.584 0.019 0.000 1.171 64 A CA 1.249 53.301 52.037 0.025 0.000 0.768 64 A CB -1.019 17.999 19.000 0.030 0.000 0.790 64 A HN 1.901 nan 8.150 nan 0.000 0.478 65 G N -1.697 107.112 108.800 0.015 0.000 2.136 65 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.242 65 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.242 65 G C 0.069 174.975 174.900 0.009 0.000 0.989 65 G CA 0.552 45.659 45.100 0.012 0.000 0.682 65 G HN 0.452 nan 8.290 nan 0.000 0.522 66 L N -0.175 121.054 121.223 0.009 0.000 2.341 66 L HA 0.874 5.208 4.340 -0.009 0.000 0.267 66 L C 0.959 177.830 176.870 0.001 0.000 1.022 66 L CA -0.430 54.413 54.840 0.006 0.000 0.844 66 L CB 1.794 43.857 42.059 0.006 0.000 1.436 66 L HN 0.411 nan 8.230 nan 0.000 0.483 67 S N -1.774 113.925 115.700 -0.003 0.000 2.709 67 S HA 0.388 4.853 4.470 -0.009 0.000 0.302 67 S C 0.586 175.168 174.600 -0.029 0.000 1.127 67 S CA -0.758 57.431 58.200 -0.017 0.000 0.905 67 S CB 1.545 64.740 63.200 -0.007 0.000 1.151 67 S HN 0.225 nan 8.310 nan 0.000 0.510 68 V N 1.448 121.302 119.914 -0.099 0.000 2.324 68 V HA -0.092 4.022 4.120 -0.009 0.000 0.250 68 V C 2.680 178.805 176.094 0.050 0.000 1.060 68 V CA 2.538 64.761 62.300 -0.128 0.000 1.042 68 V CB -1.549 29.950 31.823 -0.539 0.000 0.650 68 V HN 1.072 nan 8.190 nan 0.000 0.450 69 G N -0.707 108.117 108.800 0.039 0.000 2.535 69 G HA2 -0.192 3.762 3.960 -0.009 0.000 0.218 69 G HA3 -0.192 3.762 3.960 -0.009 0.000 0.218 69 G C 1.010 175.946 174.900 0.061 0.000 1.122 69 G CA 0.834 45.980 45.100 0.076 0.000 0.769 69 G HN 0.562 nan 8.290 nan 0.000 0.549 70 D N -0.036 120.392 120.400 0.047 0.000 2.349 70 D HA 0.099 4.734 4.640 -0.009 0.000 0.214 70 D C 0.798 177.118 176.300 0.033 0.000 1.063 70 D CA -0.158 53.859 54.000 0.028 0.000 0.847 70 D CB 0.695 41.501 40.800 0.011 0.000 0.933 70 D HN 0.285 nan 8.370 nan 0.000 0.513 71 I N 1.905 122.526 120.570 0.085 0.000 2.452 71 I HA -0.032 4.132 4.170 -0.009 0.000 0.287 71 I C 1.446 177.595 176.117 0.054 0.000 1.079 71 I CA -0.117 61.238 61.300 0.092 0.000 1.387 71 I CB 0.880 39.008 38.000 0.213 0.000 1.404 71 I HN -0.124 nan 8.210 nan 0.000 0.522 72 I N 3.025 123.594 120.570 -0.002 0.000 4.187 72 I HA 0.355 4.519 4.170 -0.009 0.000 0.326 72 I C 0.274 176.373 176.117 -0.029 0.000 1.302 72 I CA 0.234 61.520 61.300 -0.023 0.000 1.196 72 I CB 0.090 38.066 38.000 -0.039 0.000 1.095 72 I HN 0.351 nan 8.210 nan 0.000 0.411 73 K N 1.188 121.571 120.400 -0.028 0.000 2.535 73 K HA 0.715 5.030 4.320 -0.009 0.000 0.251 73 K C -1.602 175.005 176.600 0.011 0.000 0.942 73 K CA -0.484 55.792 56.287 -0.019 0.000 0.798 73 K CB 1.660 34.139 32.500 -0.036 0.000 1.267 73 K HN 0.192 nan 8.250 nan 0.000 0.434 74 M N 2.238 121.859 119.600 0.036 0.000 2.530 74 M HA 0.458 4.933 4.480 -0.009 0.000 0.307 74 M C -0.880 175.408 176.300 -0.021 0.000 1.161 74 M CA -0.844 54.490 55.300 0.057 0.000 0.903 74 M CB 2.699 35.411 32.600 0.188 0.000 1.711 74 M HN 0.618 nan 8.290 nan 0.000 0.451 75 T N 1.748 116.250 114.554 -0.087 0.000 2.792 75 T HA 0.541 4.886 4.350 -0.009 0.000 0.280 75 T C -0.641 173.846 174.700 -0.355 0.000 0.990 75 T CA -0.617 61.309 62.100 -0.290 0.000 0.960 75 T CB 1.456 70.055 68.868 -0.447 0.000 0.939 75 T HN 0.384 nan 8.240 nan 0.000 0.439 76 V N 4.520 124.228 119.914 -0.344 0.000 2.293 76 V HA 0.410 4.524 4.120 -0.009 0.000 0.275 76 V C -0.764 175.169 176.094 -0.267 0.000 1.021 76 V CA -0.869 61.317 62.300 -0.191 0.000 0.815 76 V CB -0.189 31.610 31.823 -0.040 0.000 1.025 76 V HN 0.774 nan 8.190 nan 0.000 0.448 77 F N 6.066 126.026 119.950 0.017 0.000 2.420 77 F HA 0.636 5.155 4.527 -0.013 0.000 0.352 77 F C 0.454 176.254 175.800 -0.000 0.000 1.108 77 F CA -0.545 57.453 58.000 -0.004 0.000 1.162 77 F CB 0.822 39.818 39.000 -0.006 0.000 1.118 77 F HN 0.447 nan 8.300 nan 0.000 0.510 78 I N -0.752 119.911 120.570 0.155 0.000 3.002 78 I HA 0.568 4.733 4.170 -0.009 0.000 0.310 78 I C 0.569 176.724 176.117 0.064 0.000 1.087 78 I CA -0.774 60.582 61.300 0.093 0.000 1.017 78 I CB 2.468 40.505 38.000 0.063 0.000 1.226 78 I HN 0.547 nan 8.210 nan 0.000 0.443 79 T N -2.319 112.263 114.554 0.045 0.000 3.060 79 T HA 0.221 4.565 4.350 -0.009 0.000 0.249 79 T C 0.077 174.785 174.700 0.013 0.000 1.079 79 T CA 0.247 62.362 62.100 0.024 0.000 1.013 79 T CB -0.287 68.592 68.868 0.018 0.000 0.975 79 T HN 0.690 nan 8.240 nan 0.000 0.518 80 D N 0.023 120.433 120.400 0.017 0.000 2.470 80 D HA 0.299 4.933 4.640 -0.009 0.000 0.233 80 D C 0.607 176.917 176.300 0.016 0.000 1.372 80 D CA -0.510 53.497 54.000 0.012 0.000 0.994 80 D CB 1.199 42.012 40.800 0.021 0.000 1.377 80 D HN 0.033 nan 8.370 nan 0.000 0.586 81 L N 2.665 123.877 121.223 -0.018 0.000 2.353 81 L HA -0.102 4.232 4.340 -0.009 0.000 0.220 81 L C 1.814 178.726 176.870 0.070 0.000 1.133 81 L CA 0.590 55.412 54.840 -0.031 0.000 0.798 81 L CB -0.140 41.844 42.059 -0.125 0.000 0.922 81 L HN 0.344 nan 8.230 nan 0.000 0.445 82 N N -0.057 118.674 118.700 0.052 0.000 2.272 82 N HA -0.181 4.554 4.740 -0.009 0.000 0.185 82 N C 1.180 176.738 175.510 0.081 0.000 1.014 82 N CA 1.148 54.235 53.050 0.062 0.000 0.870 82 N CB -0.231 38.277 38.487 0.036 0.000 0.975 82 N HN 0.345 nan 8.380 nan 0.000 0.433 83 D N -0.493 119.962 120.400 0.092 0.000 2.363 83 D HA -0.047 4.587 4.640 -0.009 0.000 0.220 83 D C 1.474 177.863 176.300 0.147 0.000 0.994 83 D CA -0.022 54.036 54.000 0.096 0.000 0.890 83 D CB -0.207 40.642 40.800 0.082 0.000 0.906 83 D HN 0.155 nan 8.370 nan 0.000 0.530 84 F N 2.266 122.206 119.950 -0.016 0.000 2.134 84 F HA -0.114 4.411 4.527 -0.003 0.000 0.299 84 F C 2.207 177.986 175.800 -0.035 0.000 1.097 84 F CA 1.111 59.091 58.000 -0.033 0.000 1.264 84 F CB -0.413 38.562 39.000 -0.042 0.000 1.001 84 F HN -0.044 nan 8.300 nan 0.000 0.479 85 A N -0.723 122.049 122.820 -0.080 0.000 1.933 85 A HA -0.176 4.138 4.320 -0.009 0.000 0.218 85 A C 2.215 179.713 177.584 -0.144 0.000 1.175 85 A CA 2.281 54.198 52.037 -0.201 0.000 0.628 85 A CB -1.386 17.563 19.000 -0.085 0.000 0.814 85 A HN 0.434 nan 8.150 nan 0.000 0.444 86 T N 0.295 114.816 114.554 -0.054 0.000 2.737 86 T HA -0.072 4.272 4.350 -0.009 0.000 0.265 86 T C 1.816 176.507 174.700 -0.014 0.000 1.038 86 T CA 1.467 63.556 62.100 -0.020 0.000 1.144 86 T CB -0.396 68.480 68.868 0.013 0.000 0.866 86 T HN 0.428 nan 8.240 nan 0.000 0.434 87 I N 1.583 122.150 120.570 -0.004 0.000 2.163 87 I HA -0.220 3.944 4.170 -0.009 0.000 0.243 87 I C 2.497 178.609 176.117 -0.008 0.000 1.085 87 I CA 1.005 62.323 61.300 0.029 0.000 1.347 87 I CB -0.452 37.597 38.000 0.081 0.000 1.044 87 I HN 0.161 nan 8.210 nan 0.000 0.408 88 N N 0.607 119.191 118.700 -0.192 0.000 2.094 88 N HA -0.237 4.497 4.740 -0.009 0.000 0.191 88 N C 1.805 177.266 175.510 -0.080 0.000 1.023 88 N CA 1.373 54.269 53.050 -0.257 0.000 0.857 88 N CB -0.303 37.884 38.487 -0.500 0.000 1.013 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 E N 0.335 120.500 120.200 -0.059 0.000 2.051 89 E HA -0.049 4.296 4.350 -0.009 0.000 0.192 89 E C 1.992 178.639 176.600 0.080 0.000 0.991 89 E CA 0.579 56.980 56.400 0.002 0.000 0.799 89 E CB -0.290 29.405 29.700 -0.009 0.000 0.748 89 E HN 0.059 nan 8.360 nan 0.000 0.449 90 V N 0.322 120.290 119.914 0.090 0.000 2.343 90 V HA -0.261 3.853 4.120 -0.009 0.000 0.247 90 V C 2.089 178.312 176.094 0.215 0.000 1.051 90 V CA 2.064 64.440 62.300 0.127 0.000 1.036 90 V CB -0.669 31.208 31.823 0.090 0.000 0.654 90 V HN 0.366 nan 8.190 nan 0.000 0.451 91 Y N 1.028 121.380 120.300 0.087 0.000 2.145 91 Y HA -0.224 4.322 4.550 -0.006 0.000 0.286 91 Y C 2.640 178.735 175.900 0.324 0.000 1.145 91 Y CA 2.148 60.357 58.100 0.183 0.000 1.148 91 Y CB -0.306 38.206 38.460 0.088 0.000 0.981 91 Y HN 0.114 nan 8.280 nan 0.000 0.507 92 K N -0.327 120.324 120.400 0.419 0.000 2.020 92 K HA -0.337 3.977 4.320 -0.009 0.000 0.212 92 K C 2.258 179.069 176.600 0.352 0.000 1.050 92 K CA 2.119 58.583 56.287 0.294 0.000 0.929 92 K CB -0.271 32.276 32.500 0.080 0.000 0.714 92 K HN 0.266 nan 8.250 nan 0.000 0.443 93 Q N 0.125 120.072 119.800 0.245 0.000 2.096 93 Q HA -0.162 4.172 4.340 -0.009 0.000 0.204 93 Q C 1.796 177.911 176.000 0.191 0.000 0.982 93 Q CA 1.683 57.598 55.803 0.186 0.000 0.850 93 Q CB -0.473 28.340 28.738 0.125 0.000 0.901 93 Q HN 0.393 nan 8.270 nan 0.000 0.422 94 F N -0.630 119.361 119.950 0.069 0.000 2.091 94 F HA -0.246 4.276 4.527 -0.009 0.000 0.299 94 F C 1.492 177.265 175.800 -0.044 0.000 1.103 94 F CA 1.604 59.589 58.000 -0.024 0.000 1.228 94 F CB -0.308 38.581 39.000 -0.184 0.000 0.984 94 F HN 0.131 nan 8.300 nan 0.000 0.477 95 F N 0.619 120.719 119.950 0.250 0.000 2.163 95 F HA -0.158 4.364 4.527 -0.009 0.000 0.297 95 F C 2.301 178.164 175.800 0.105 0.000 1.094 95 F CA 1.458 59.567 58.000 0.182 0.000 1.290 95 F CB -0.794 38.428 39.000 0.371 0.000 1.017 95 F HN -0.071 nan 8.300 nan 0.000 0.483 96 D N 0.289 120.865 120.400 0.293 0.000 2.117 96 D HA -0.167 4.467 4.640 -0.009 0.000 0.197 96 D C 1.979 178.282 176.300 0.006 0.000 0.987 96 D CA 1.287 55.372 54.000 0.142 0.000 0.829 96 D CB -0.489 40.408 40.800 0.162 0.000 0.961 96 D HN 0.379 nan 8.370 nan 0.000 0.460 97 E N -0.543 119.614 120.200 -0.072 0.000 2.265 97 E HA -0.145 4.199 4.350 -0.009 0.000 0.196 97 E C 1.040 177.404 176.600 -0.393 0.000 0.996 97 E CA 0.687 56.946 56.400 -0.235 0.000 0.832 97 E CB -0.069 29.426 29.700 -0.342 0.000 0.756 97 E HN 0.498 nan 8.360 nan 0.000 0.491 98 H N 0.132 119.046 119.070 -0.259 0.000 2.529 98 H HA 0.140 4.690 4.556 -0.009 0.000 0.277 98 H C -0.260 174.988 175.328 -0.133 0.000 1.004 98 H CA 0.026 55.923 56.048 -0.252 0.000 1.167 98 H CB 0.263 29.782 29.762 -0.405 0.000 1.445 98 H HN 0.042 nan 8.280 nan 0.000 0.554 99 Q N -0.599 119.188 119.800 -0.022 0.000 2.435 99 Q HA -0.193 4.141 4.340 -0.009 0.000 0.312 99 Q C -0.457 175.550 176.000 0.012 0.000 1.333 99 Q CA 0.386 56.181 55.803 -0.013 0.000 0.883 99 Q CB -1.674 27.046 28.738 -0.030 0.000 1.170 99 Q HN 0.507 nan 8.270 nan 0.000 0.443 100 A N 0.322 123.181 122.820 0.065 0.000 2.340 100 A HA 0.637 4.951 4.320 -0.009 0.000 0.331 100 A C 0.289 177.865 177.584 -0.014 0.000 1.140 100 A CA -0.364 51.737 52.037 0.106 0.000 0.801 100 A CB 1.370 20.550 19.000 0.299 0.000 1.234 100 A HN 0.160 nan 8.150 nan 0.000 0.469 101 T N 2.046 116.555 114.554 -0.076 0.000 2.930 101 T HA 0.314 4.658 4.350 -0.009 0.000 0.306 101 T C -0.452 174.115 174.700 -0.221 0.000 1.045 101 T CA 0.871 62.839 62.100 -0.220 0.000 1.134 101 T CB -0.285 68.513 68.868 -0.117 0.000 0.961 101 T HN 0.311 nan 8.240 nan 0.000 0.545 102 Y N 3.247 123.477 120.300 -0.115 0.000 2.425 102 Y HA 0.287 4.833 4.550 -0.007 0.000 0.331 102 Y C -1.475 174.268 175.900 -0.262 0.000 1.157 102 Y CA -2.541 55.375 58.100 -0.307 0.000 1.372 102 Y CB -0.701 37.658 38.460 -0.168 0.000 1.253 102 Y HN 0.500 nan 8.280 nan 0.000 0.536 103 P HA 0.167 nan 4.420 nan 0.000 0.277 103 P C -0.237 177.043 177.300 -0.032 0.000 1.276 103 P CA -0.693 62.352 63.100 -0.092 0.000 0.788 103 P CB 0.323 31.968 31.700 -0.092 0.000 1.114 104 T N -1.921 112.619 114.554 -0.022 0.000 2.860 104 T HA 0.461 4.805 4.350 -0.009 0.000 0.299 104 T C -0.033 174.654 174.700 -0.022 0.000 1.045 104 T CA -0.471 61.617 62.100 -0.020 0.000 1.071 104 T CB 0.720 69.577 68.868 -0.018 0.000 0.985 104 T HN 0.456 nan 8.240 nan 0.000 0.537 105 R N 0.033 120.508 120.500 -0.041 0.000 2.643 105 R HA 0.543 4.877 4.340 -0.009 0.000 0.269 105 R C -1.588 174.663 176.300 -0.081 0.000 1.037 105 R CA -0.608 55.454 56.100 -0.063 0.000 0.894 105 R CB 2.191 32.424 30.300 -0.112 0.000 1.238 105 R HN 0.791 nan 8.270 nan 0.000 0.459 106 S N 1.169 116.803 115.700 -0.111 0.000 2.521 106 S HA 0.537 5.001 4.470 -0.009 0.000 0.295 106 S C -1.592 172.895 174.600 -0.187 0.000 1.098 106 S CA -0.581 57.540 58.200 -0.133 0.000 0.999 106 S CB 1.732 64.854 63.200 -0.130 0.000 1.034 106 S HN 0.606 nan 8.310 nan 0.000 0.483 107 C N 4.303 123.500 119.300 -0.171 0.000 2.397 107 C HA 0.854 5.308 4.460 -0.009 0.000 0.325 107 C C -0.701 174.166 174.990 -0.205 0.000 1.201 107 C CA -0.275 58.628 59.018 -0.192 0.000 1.377 107 C CB -0.709 26.945 27.740 -0.145 0.000 2.038 107 C HN 0.826 nan 8.230 nan 0.000 0.457 108 V N 3.975 123.794 119.914 -0.158 0.000 2.962 108 V HA 0.612 4.726 4.120 -0.009 0.000 0.313 108 V C -0.901 175.173 176.094 -0.035 0.000 1.099 108 V CA -0.558 61.688 62.300 -0.091 0.000 0.971 108 V CB 1.805 33.621 31.823 -0.011 0.000 1.028 108 V HN 0.908 nan 8.190 nan 0.000 0.430 109 Q N 2.160 121.931 119.800 -0.048 0.000 2.360 109 Q HA 0.598 4.932 4.340 -0.009 0.000 0.254 109 Q C -0.303 175.708 176.000 0.019 0.000 0.975 109 Q CA -0.553 55.241 55.803 -0.015 0.000 0.912 109 Q CB 1.681 30.390 28.738 -0.050 0.000 1.212 109 Q HN 1.112 nan 8.270 nan 0.000 0.452 110 V N 0.793 120.739 119.914 0.052 0.000 3.295 110 V HA 0.568 4.683 4.120 -0.009 0.000 0.308 110 V C 0.952 177.047 176.094 0.002 0.000 1.068 110 V CA 0.401 62.718 62.300 0.029 0.000 1.062 110 V CB 0.852 32.687 31.823 0.020 0.000 1.162 110 V HN 0.863 nan 8.190 nan 0.000 0.456 111 A N 0.525 123.337 122.820 -0.013 0.000 1.897 111 A HA 0.243 4.558 4.320 -0.009 0.000 0.215 111 A C 1.357 178.930 177.584 -0.018 0.000 1.181 111 A CA 1.342 53.369 52.037 -0.016 0.000 0.620 111 A CB -0.194 18.793 19.000 -0.021 0.000 0.821 111 A HN 0.920 nan 8.150 nan 0.000 0.443 112 R N -2.007 118.475 120.500 -0.029 0.000 2.687 112 R HA 0.586 4.921 4.340 -0.009 0.000 0.265 112 R C -2.172 174.097 176.300 -0.052 0.000 1.048 112 R CA -0.599 55.483 56.100 -0.031 0.000 0.884 112 R CB 0.782 31.063 30.300 -0.030 0.000 1.258 112 R HN 0.261 nan 8.270 nan 0.000 0.469 113 L N 2.102 123.300 121.223 -0.042 0.000 2.301 113 L HA 0.629 4.963 4.340 -0.009 0.000 0.264 113 L C -2.206 174.633 176.870 -0.051 0.000 1.016 113 L CA -2.458 52.347 54.840 -0.059 0.000 0.821 113 L CB 2.060 44.098 42.059 -0.034 0.000 1.346 113 L HN 0.509 nan 8.230 nan 0.000 0.429 114 P HA -0.003 nan 4.420 nan 0.000 0.261 114 P C -0.504 176.780 177.300 -0.027 0.000 1.173 114 P CA 0.286 63.356 63.100 -0.050 0.000 0.760 114 P CB 0.224 31.884 31.700 -0.067 0.000 0.783 115 K N 1.868 122.257 120.400 -0.018 0.000 3.341 115 K HA -0.248 4.066 4.320 -0.009 0.000 0.305 115 K C -0.135 176.463 176.600 -0.005 0.000 1.270 115 K CA 0.842 57.124 56.287 -0.008 0.000 0.897 115 K CB -1.615 30.884 32.500 -0.002 0.000 1.264 115 K HN 0.607 nan 8.250 nan 0.000 0.468 116 D N -1.021 119.374 120.400 -0.009 0.000 2.870 116 D HA -0.159 4.475 4.640 -0.009 0.000 0.228 116 D C 0.493 176.794 176.300 0.002 0.000 1.147 116 D CA 1.418 55.415 54.000 -0.004 0.000 0.757 116 D CB -1.776 39.023 40.800 -0.002 0.000 1.091 116 D HN 0.426 nan 8.370 nan 0.000 0.429 117 V N -2.203 117.713 119.914 0.003 0.000 3.237 117 V HA 0.111 4.225 4.120 -0.009 0.000 0.305 117 V C 1.550 177.655 176.094 0.019 0.000 1.096 117 V CA 0.031 62.338 62.300 0.011 0.000 1.130 117 V CB 1.054 32.885 31.823 0.013 0.000 1.048 117 V HN -0.033 nan 8.190 nan 0.000 0.484 118 K N 1.881 122.297 120.400 0.027 0.000 2.365 118 K HA 0.377 4.691 4.320 -0.009 0.000 0.197 118 K C 0.171 176.804 176.600 0.055 0.000 1.042 118 K CA 0.848 57.157 56.287 0.037 0.000 0.987 118 K CB -0.058 32.464 32.500 0.036 0.000 0.779 118 K HN 0.786 nan 8.250 nan 0.000 0.484 119 L N -2.815 118.446 121.223 0.062 0.000 2.582 119 L HA 0.533 4.868 4.340 -0.009 0.000 0.257 119 L C -1.690 175.241 176.870 0.102 0.000 0.974 119 L CA -1.071 53.826 54.840 0.094 0.000 0.851 119 L CB 2.133 44.248 42.059 0.094 0.000 1.424 119 L HN -0.225 nan 8.230 nan 0.000 0.412 120 E N 2.131 122.434 120.200 0.173 0.000 2.272 120 E HA 0.679 5.023 4.350 -0.009 0.000 0.269 120 E C -1.808 174.945 176.600 0.255 0.000 0.877 120 E CA -0.779 55.735 56.400 0.189 0.000 0.755 120 E CB 2.596 32.396 29.700 0.167 0.000 1.192 120 E HN 0.721 nan 8.360 nan 0.000 0.422 121 I N 4.287 124.955 120.570 0.164 0.000 2.447 121 I HA 0.243 4.408 4.170 -0.009 0.000 0.287 121 I C -0.268 175.921 176.117 0.121 0.000 1.023 121 I CA -0.745 60.629 61.300 0.123 0.000 1.083 121 I CB 1.757 39.805 38.000 0.080 0.000 1.245 121 I HN 0.562 nan 8.210 nan 0.000 0.434 122 E N 5.957 126.235 120.200 0.131 0.000 2.227 122 E HA 0.864 5.209 4.350 -0.009 0.000 0.268 122 E C -1.100 175.553 176.600 0.088 0.000 0.990 122 E CA -0.952 55.524 56.400 0.126 0.000 0.856 122 E CB 2.508 32.318 29.700 0.183 0.000 1.159 122 E HN 0.591 nan 8.360 nan 0.000 0.401 123 A N 2.434 125.303 122.820 0.082 0.000 2.475 123 A HA 0.656 4.970 4.320 -0.009 0.000 0.301 123 A C -1.009 176.562 177.584 -0.021 0.000 1.059 123 A CA -0.903 51.160 52.037 0.044 0.000 0.710 123 A CB 1.035 20.066 19.000 0.051 0.000 1.288 123 A HN 0.618 nan 8.150 nan 0.000 0.408 124 I N 1.151 121.658 120.570 -0.105 0.000 2.465 124 I HA 0.632 4.796 4.170 -0.009 0.000 0.291 124 I C 0.252 176.255 176.117 -0.190 0.000 1.014 124 I CA -0.450 60.665 61.300 -0.309 0.000 1.093 124 I CB 2.104 39.818 38.000 -0.476 0.000 1.267 124 I HN 0.760 nan 8.210 nan 0.000 0.431 125 A N 5.782 128.488 122.820 -0.190 0.000 2.365 125 A HA 0.862 5.177 4.320 -0.009 0.000 0.318 125 A C -0.625 176.897 177.584 -0.104 0.000 1.091 125 A CA -0.634 51.346 52.037 -0.095 0.000 0.763 125 A CB 1.714 20.692 19.000 -0.037 0.000 1.248 125 A HN 0.563 nan 8.150 nan 0.000 0.442 126 V N 0.535 120.412 119.914 -0.061 0.000 2.612 126 V HA 0.661 4.775 4.120 -0.009 0.000 0.301 126 V C 1.131 177.215 176.094 -0.017 0.000 1.046 126 V CA -0.503 61.773 62.300 -0.041 0.000 0.946 126 V CB 1.315 33.119 31.823 -0.031 0.000 1.003 126 V HN 1.074 nan 8.190 nan 0.000 0.459 127 R N 2.683 123.179 120.500 -0.006 0.000 2.062 127 R HA 0.103 4.438 4.340 -0.009 0.000 0.231 127 R C 1.174 177.475 176.300 0.002 0.000 1.136 127 R CA 1.830 57.931 56.100 0.002 0.000 0.948 127 R CB -0.278 30.028 30.300 0.009 0.000 0.845 127 R HN 0.864 nan 8.270 nan 0.000 0.430 128 S N 0.000 115.701 115.700 0.001 0.000 2.498 128 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 128 S CA 0.000 58.200 58.200 0.001 0.000 1.107 128 S CB 0.000 63.202 63.200 0.003 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517