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 3df2_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 0.000 176.181 176.117 0.107 0.000 1.063 2 I CA 0.000 61.366 61.300 0.111 0.000 1.566 2 I CB 0.000 38.065 38.000 0.108 0.000 1.214 3 Q N 3.033 122.887 119.800 0.089 0.000 3.217 3 Q HA -0.109 4.231 4.340 -0.000 0.000 0.025 3 Q C -0.694 175.317 176.000 0.018 0.000 1.708 3 Q CA 0.847 56.667 55.803 0.028 0.000 0.234 3 Q CB 0.434 29.218 28.738 0.075 0.000 0.989 3 Q HN 0.688 nan 8.270 nan 0.000 0.321 4 E N 1.843 122.040 120.200 -0.005 0.000 2.470 4 E HA -0.109 4.241 4.350 -0.000 0.000 0.258 4 E C 0.726 177.332 176.600 0.010 0.000 1.295 4 E CA 0.462 56.861 56.400 -0.002 0.000 1.032 4 E CB 0.154 29.847 29.700 -0.011 0.000 0.980 4 E HN 0.620 nan 8.360 nan 0.000 0.500 5 Q N -1.266 118.538 119.800 0.007 0.000 1.786 5 Q HA -0.286 4.054 4.340 -0.000 0.000 0.369 5 Q C 0.228 176.236 176.000 0.014 0.000 0.796 5 Q CA 1.873 57.682 55.803 0.009 0.000 0.877 5 Q CB -2.272 26.473 28.738 0.011 0.000 3.276 5 Q HN 0.934 nan 8.270 nan 0.000 0.718 6 T N -0.558 114.007 114.554 0.018 0.000 0.541 6 T HA -0.098 4.252 4.350 -0.000 0.000 0.774 6 T C -0.019 174.689 174.700 0.013 0.000 0.992 6 T CA 1.025 63.138 62.100 0.021 0.000 4.077 6 T CB -0.487 68.398 68.868 0.029 0.000 2.303 6 T HN 0.591 nan 8.240 nan 0.000 0.398 7 M N 1.185 120.792 119.600 0.011 0.000 2.272 7 M HA 0.402 4.882 4.480 -0.000 0.000 0.240 7 M C -1.844 174.457 176.300 0.000 0.000 0.991 7 M CA -0.446 54.857 55.300 0.004 0.000 1.008 7 M CB 1.222 33.823 32.600 0.002 0.000 2.221 7 M HN 0.537 nan 8.290 nan 0.000 0.469 8 L N 4.632 125.852 121.223 -0.005 0.000 2.325 8 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 8 L C 0.525 177.383 176.870 -0.020 0.000 1.004 8 L CA -0.661 54.172 54.840 -0.013 0.000 0.823 8 L CB 0.814 42.864 42.059 -0.014 0.000 1.236 8 L HN 0.548 nan 8.230 nan 0.000 0.415 9 N N 1.686 120.370 118.700 -0.026 0.000 2.340 9 N HA 0.123 4.863 4.740 -0.000 0.000 0.236 9 N C -0.219 175.272 175.510 -0.032 0.000 1.296 9 N CA -0.538 52.493 53.050 -0.033 0.000 0.896 9 N CB 0.830 39.292 38.487 -0.042 0.000 1.127 9 N HN 0.292 nan 8.380 nan 0.000 0.442 10 V N 0.490 120.387 119.914 -0.028 0.000 2.555 10 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 10 V C 1.431 177.536 176.094 0.019 0.000 1.044 10 V CA -0.132 62.165 62.300 -0.005 0.000 1.026 10 V CB 0.550 32.377 31.823 0.007 0.000 0.981 10 V HN 0.926 nan 8.190 nan 0.000 0.480 11 A N 3.599 126.439 122.820 0.033 0.000 2.081 11 A HA 0.122 4.442 4.320 -0.000 0.000 0.214 11 A C 0.866 178.577 177.584 0.212 0.000 1.158 11 A CA 0.833 52.909 52.037 0.067 0.000 0.724 11 A CB -0.284 18.698 19.000 -0.028 0.000 0.826 11 A HN 0.974 nan 8.150 nan 0.000 0.463 12 D N -0.941 119.573 120.400 0.190 0.000 2.570 12 D HA 0.432 5.072 4.640 -0.000 0.000 0.266 12 D C -0.032 176.541 176.300 0.456 0.000 1.182 12 D CA -0.347 53.775 54.000 0.203 0.000 1.088 12 D CB 0.080 40.902 40.800 0.037 0.000 1.186 12 D HN 0.320 nan 8.370 nan 0.000 0.618 13 N N -1.632 117.261 118.700 0.321 0.000 2.592 13 N HA 0.428 5.168 4.740 -0.000 0.000 0.292 13 N C -1.296 174.301 175.510 0.145 0.000 1.260 13 N CA -0.160 53.107 53.050 0.362 0.000 0.910 13 N CB 1.203 39.902 38.487 0.353 0.000 1.257 13 N HN 0.931 nan 8.380 nan 0.000 0.569 14 S N -2.465 113.299 115.700 0.107 0.000 2.994 14 S HA 0.114 4.584 4.470 -0.000 0.000 0.848 14 S C 0.620 175.242 174.600 0.037 0.000 0.929 14 S CA 0.386 58.619 58.200 0.055 0.000 1.388 14 S CB -2.125 61.101 63.200 0.043 0.000 1.001 14 S HN 2.409 nan 8.310 nan 0.000 0.347 15 G N 2.043 110.855 108.800 0.020 0.000 2.298 15 G HA2 0.190 4.150 3.960 -0.000 0.000 0.287 15 G HA3 0.190 4.150 3.960 -0.000 0.000 0.287 15 G C 0.786 175.688 174.900 0.004 0.000 1.075 15 G CA 0.802 45.908 45.100 0.009 0.000 0.960 15 G HN 2.349 nan 8.290 nan 0.000 0.502 16 A N -0.064 122.752 122.820 -0.006 0.000 2.262 16 A HA 0.815 5.135 4.320 -0.000 0.000 0.275 16 A C 1.383 178.947 177.584 -0.034 0.000 1.402 16 A CA 1.195 53.215 52.037 -0.028 0.000 0.817 16 A CB 0.140 19.096 19.000 -0.073 0.000 1.271 16 A HN 1.581 nan 8.150 nan 0.000 0.520 17 R N -2.428 118.041 120.500 -0.052 0.000 3.618 17 R HA -0.141 4.199 4.340 -0.000 0.000 0.580 17 R C -0.409 175.873 176.300 -0.029 0.000 0.243 17 R CA 0.902 56.976 56.100 -0.043 0.000 1.793 17 R CB -0.646 29.631 30.300 -0.037 0.000 0.969 17 R HN 0.913 nan 8.270 nan 0.000 0.583 18 R N -0.198 120.287 120.500 -0.025 0.000 2.807 18 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 18 R C -0.045 176.247 176.300 -0.013 0.000 0.862 18 R CA 1.073 57.162 56.100 -0.017 0.000 1.034 18 R CB -0.177 30.114 30.300 -0.014 0.000 0.918 18 R HN 0.348 nan 8.270 nan 0.000 0.405 19 V N 3.740 123.648 119.914 -0.010 0.000 2.697 19 V HA 0.227 4.347 4.120 -0.000 0.000 0.300 19 V C -0.416 175.676 176.094 -0.004 0.000 1.115 19 V CA -0.746 61.550 62.300 -0.007 0.000 0.912 19 V CB 1.761 33.580 31.823 -0.007 0.000 1.024 19 V HN 0.747 nan 8.190 nan 0.000 0.431 20 M N 5.594 125.192 119.600 -0.002 0.000 2.129 20 M HA 0.557 5.036 4.480 -0.000 0.000 0.348 20 M C 0.110 176.411 176.300 0.002 0.000 1.116 20 M CA -0.296 55.005 55.300 0.001 0.000 1.022 20 M CB 0.850 33.451 32.600 0.001 0.000 1.599 20 M HN 1.017 nan 8.290 nan 0.000 0.449 21 C N 6.405 125.708 119.300 0.004 0.000 2.652 21 C HA 0.431 4.891 4.460 -0.000 0.000 0.412 21 C C 0.985 175.977 174.990 0.004 0.000 1.294 21 C CA -0.395 58.627 59.018 0.006 0.000 2.127 21 C CB -0.593 27.154 27.740 0.010 0.000 2.691 21 C HN 1.026 nan 8.230 nan 0.000 0.615 22 I N -0.123 120.448 120.570 0.002 0.000 4.102 22 I HA 0.583 4.753 4.170 -0.000 0.000 0.325 22 I C -0.299 175.814 176.117 -0.006 0.000 1.471 22 I CA 0.169 61.468 61.300 -0.002 0.000 1.133 22 I CB -0.568 37.431 38.000 -0.003 0.000 1.184 22 I HN 0.603 nan 8.210 nan 0.000 0.451 23 K N 0.472 120.869 120.400 -0.005 0.000 2.577 23 K HA 0.432 4.752 4.320 -0.000 0.000 0.267 23 K C -1.752 174.845 176.600 -0.005 0.000 0.979 23 K CA -0.192 56.088 56.287 -0.010 0.000 0.942 23 K CB 1.614 34.107 32.500 -0.013 0.000 1.343 23 K HN -0.087 nan 8.250 nan 0.000 0.436 24 V N 6.229 126.137 119.914 -0.010 0.000 2.372 24 V HA 0.313 4.433 4.120 -0.000 0.000 0.261 24 V C 0.331 176.424 176.094 -0.001 0.000 1.055 24 V CA -0.500 61.800 62.300 0.000 0.000 0.930 24 V CB 0.148 31.968 31.823 -0.004 0.000 1.031 24 V HN 0.597 nan 8.190 nan 0.000 0.479 25 L N 3.934 125.163 121.223 0.011 0.000 2.453 25 L HA 0.692 5.032 4.340 -0.000 0.000 0.261 25 L C 1.156 178.036 176.870 0.018 0.000 1.179 25 L CA 0.543 55.389 54.840 0.011 0.000 0.813 25 L CB 0.604 42.674 42.059 0.018 0.000 1.110 25 L HN 0.824 nan 8.230 nan 0.000 0.466 26 G N 0.319 109.127 108.800 0.013 0.000 2.247 26 G HA2 0.373 4.333 3.960 -0.000 0.000 0.111 26 G HA3 0.373 4.333 3.960 -0.000 0.000 0.111 26 G C 0.102 175.011 174.900 0.015 0.000 1.045 26 G CA -0.194 44.917 45.100 0.019 0.000 0.715 26 G HN 1.327 nan 8.290 nan 0.000 0.485 27 G N -1.284 107.519 108.800 0.005 0.000 2.434 27 G HA2 0.436 4.396 3.960 -0.000 0.000 0.671 27 G HA3 0.436 4.396 3.960 -0.000 0.000 0.671 27 G C -0.119 174.775 174.900 -0.009 0.000 1.280 27 G CA 0.431 45.534 45.100 0.005 0.000 0.975 27 G HN 1.879 nan 8.290 nan 0.000 0.510 28 S N -0.520 115.179 115.700 -0.001 0.000 2.554 28 S HA 0.571 5.041 4.470 -0.000 0.000 0.278 28 S C 1.168 175.786 174.600 0.030 0.000 1.242 28 S CA 0.758 58.930 58.200 -0.046 0.000 1.051 28 S CB 0.178 63.363 63.200 -0.026 0.000 0.986 28 S HN 1.479 nan 8.310 nan 0.000 0.502 29 H N 0.330 119.384 119.070 -0.027 0.000 3.366 29 H HA -0.154 4.402 4.556 -0.000 0.000 0.233 29 H C 0.496 175.788 175.328 -0.060 0.000 1.102 29 H CA 1.188 57.211 56.048 -0.042 0.000 1.184 29 H CB -0.964 28.778 29.762 -0.034 0.000 1.216 29 H HN 0.674 nan 8.280 nan 0.000 0.317 30 R N 2.230 122.749 120.500 0.032 0.000 2.633 30 R HA -0.032 4.308 4.340 -0.000 0.000 0.357 30 R C 1.241 177.502 176.300 -0.064 0.000 0.923 30 R CA 0.236 56.338 56.100 0.002 0.000 1.046 30 R CB 0.272 30.576 30.300 0.007 0.000 0.924 30 R HN 0.309 nan 8.270 nan 0.000 0.413 31 R N 3.218 123.631 120.500 -0.146 0.000 2.234 31 R HA -0.135 4.205 4.340 -0.000 0.000 0.209 31 R C 0.178 176.227 176.300 -0.418 0.000 1.077 31 R CA 1.625 57.467 56.100 -0.431 0.000 0.866 31 R CB -0.381 29.417 30.300 -0.837 0.000 0.764 31 R HN 0.493 nan 8.270 nan 0.000 0.459 32 Y N -0.942 119.377 120.300 0.032 0.000 2.326 32 Y HA 0.562 5.112 4.550 -0.000 0.000 0.324 32 Y C -0.122 175.796 175.900 0.030 0.000 1.291 32 Y CA -1.142 56.975 58.100 0.028 0.000 1.348 32 Y CB 1.005 39.481 38.460 0.027 0.000 1.294 32 Y HN 0.265 nan 8.280 nan 0.000 0.525 33 A N 0.583 123.517 122.820 0.189 0.000 2.497 33 A HA 0.699 5.019 4.320 -0.000 0.000 0.280 33 A C -0.222 177.423 177.584 0.101 0.000 1.065 33 A CA 0.092 52.201 52.037 0.120 0.000 0.781 33 A CB 0.451 19.498 19.000 0.079 0.000 1.289 33 A HN 0.974 nan 8.150 nan 0.000 0.415 34 G N 0.226 109.082 108.800 0.093 0.000 3.302 34 G HA2 0.736 4.696 3.960 -0.000 0.000 0.170 34 G HA3 0.736 4.696 3.960 -0.000 0.000 0.170 34 G C 1.130 176.070 174.900 0.066 0.000 1.119 34 G CA 0.816 45.960 45.100 0.073 0.000 0.826 34 G HN 2.077 nan 8.290 nan 0.000 0.646 35 V N -1.469 118.489 119.914 0.073 0.000 0.667 35 V HA -0.195 3.925 4.120 -0.000 0.000 0.092 35 V C 1.180 177.300 176.094 0.045 0.000 1.130 35 V CA 2.403 64.749 62.300 0.076 0.000 3.175 35 V CB -1.693 30.179 31.823 0.083 0.000 0.378 35 V HN 2.424 nan 8.190 nan 0.000 0.359 36 G N 1.623 110.459 108.800 0.061 0.000 3.743 36 G HA2 0.573 4.533 3.960 -0.000 0.000 0.289 36 G HA3 0.573 4.533 3.960 -0.000 0.000 0.289 36 G C -1.096 173.885 174.900 0.135 0.000 2.097 36 G CA 0.247 45.369 45.100 0.037 0.000 0.624 36 G HN 0.765 nan 8.290 nan 0.000 0.402 37 D N 0.927 121.386 120.400 0.100 0.000 2.423 37 D HA 0.425 5.065 4.640 -0.000 0.000 0.235 37 D C 0.190 176.558 176.300 0.113 0.000 1.011 37 D CA -0.541 53.538 54.000 0.132 0.000 0.963 37 D CB 2.212 43.069 40.800 0.096 0.000 1.349 37 D HN 0.050 nan 8.370 nan 0.000 0.508 38 I N 1.795 122.439 120.570 0.124 0.000 2.396 38 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 38 I C 0.035 176.186 176.117 0.057 0.000 1.056 38 I CA -0.126 61.232 61.300 0.097 0.000 1.365 38 I CB -0.059 37.998 38.000 0.095 0.000 1.407 38 I HN 0.129 nan 8.210 nan 0.000 0.509 39 I N 5.462 126.057 120.570 0.041 0.000 2.533 39 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 39 I C 0.162 176.290 176.117 0.019 0.000 1.056 39 I CA -1.276 60.040 61.300 0.027 0.000 1.057 39 I CB 1.761 39.775 38.000 0.024 0.000 1.240 39 I HN 0.386 nan 8.210 nan 0.000 0.423 40 K N 5.078 125.486 120.400 0.013 0.000 2.401 40 K HA 0.516 4.836 4.320 -0.000 0.000 0.278 40 K C -0.802 175.801 176.600 0.006 0.000 1.018 40 K CA 0.346 56.639 56.287 0.009 0.000 0.981 40 K CB 0.571 33.073 32.500 0.004 0.000 0.933 40 K HN 0.647 nan 8.250 nan 0.000 0.477 41 I N 1.082 121.656 120.570 0.005 0.000 3.102 41 I HA 0.399 4.569 4.170 -0.000 0.000 0.310 41 I C -1.270 174.848 176.117 0.002 0.000 1.246 41 I CA -0.338 60.964 61.300 0.003 0.000 0.979 41 I CB 2.520 40.522 38.000 0.003 0.000 1.267 41 I HN 0.511 nan 8.210 nan 0.000 0.451 42 T N 6.381 120.936 114.554 0.001 0.000 2.809 42 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 42 T C -0.211 174.488 174.700 -0.001 0.000 0.992 42 T CA -0.332 61.768 62.100 0.000 0.000 0.957 42 T CB 1.025 69.892 68.868 -0.000 0.000 0.942 42 T HN 0.255 nan 8.240 nan 0.000 0.439 43 I N 4.238 124.808 120.570 -0.000 0.000 2.818 43 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 43 I C 1.187 177.302 176.117 -0.003 0.000 1.160 43 I CA 0.476 61.775 61.300 -0.001 0.000 1.370 43 I CB -0.151 37.849 38.000 -0.000 0.000 1.440 43 I HN 0.507 nan 8.210 nan 0.000 0.555 44 K N 5.431 125.829 120.400 -0.004 0.000 2.493 44 K HA 0.171 4.491 4.320 -0.000 0.000 0.207 44 K C 0.690 177.286 176.600 -0.007 0.000 1.033 44 K CA 0.011 56.295 56.287 -0.005 0.000 1.161 44 K CB 1.252 33.749 32.500 -0.005 0.000 0.873 44 K HN 0.571 nan 8.250 nan 0.000 0.491 45 E N -0.551 119.644 120.200 -0.008 0.000 3.258 45 E HA 0.176 4.526 4.350 -0.000 0.000 0.283 45 E C -0.755 175.839 176.600 -0.010 0.000 1.171 45 E CA 0.810 57.203 56.400 -0.011 0.000 1.987 45 E CB 0.182 29.873 29.700 -0.015 0.000 2.022 45 E HN 0.015 nan 8.360 nan 0.000 0.978 46 A N 1.308 124.122 122.820 -0.010 0.000 3.277 46 A HA -0.233 4.087 4.320 -0.000 0.000 0.654 46 A C -0.017 177.561 177.584 -0.010 0.000 0.495 46 A CA 0.950 52.983 52.037 -0.007 0.000 0.233 46 A CB -1.379 17.619 19.000 -0.003 0.000 3.774 46 A HN 0.316 nan 8.150 nan 0.000 0.535 47 I N 2.318 122.884 120.570 -0.007 0.000 2.783 47 I HA 0.378 4.548 4.170 -0.000 0.000 0.312 47 I C -0.345 175.770 176.117 -0.004 0.000 0.988 47 I CA -1.872 59.423 61.300 -0.008 0.000 1.182 47 I CB 1.574 39.570 38.000 -0.007 0.000 1.368 47 I HN 0.771 nan 8.210 nan 0.000 0.511 48 P HA -0.167 nan 4.420 nan 0.000 0.214 48 P C 0.953 178.253 177.300 0.001 0.000 1.163 48 P CA 1.627 64.725 63.100 -0.002 0.000 0.889 48 P CB 0.191 31.889 31.700 -0.003 0.000 0.790 49 R N -0.689 119.812 120.500 0.003 0.000 1.963 49 R HA 0.285 4.625 4.340 -0.000 0.000 0.193 49 R C 1.804 178.109 176.300 0.008 0.000 1.437 49 R CA 0.665 56.768 56.100 0.005 0.000 1.176 49 R CB -1.401 28.904 30.300 0.007 0.000 0.864 49 R HN 0.223 nan 8.270 nan 0.000 0.495 50 G N 0.798 109.605 108.800 0.012 0.000 2.594 50 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.297 50 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.297 50 G C 0.321 175.230 174.900 0.014 0.000 1.273 50 G CA 0.940 46.050 45.100 0.017 0.000 0.974 50 G HN 0.445 nan 8.290 nan 0.000 0.552 51 K N -1.237 119.172 120.400 0.014 0.000 2.614 51 K HA 0.382 4.702 4.320 -0.000 0.000 0.198 51 K C 0.003 176.609 176.600 0.010 0.000 1.338 51 K CA 0.743 57.037 56.287 0.011 0.000 1.066 51 K CB 0.711 33.218 32.500 0.012 0.000 1.119 51 K HN 1.291 nan 8.250 nan 0.000 0.609 52 V N 1.461 121.381 119.914 0.010 0.000 2.467 52 V HA 0.393 4.513 4.120 -0.000 0.000 0.260 52 V C -0.269 175.828 176.094 0.005 0.000 0.963 52 V CA -1.171 61.134 62.300 0.008 0.000 0.856 52 V CB 0.452 32.281 31.823 0.009 0.000 1.087 52 V HN 0.099 nan 8.190 nan 0.000 0.467 53 K N 2.563 122.965 120.400 0.004 0.000 2.397 53 K HA 0.139 4.459 4.320 -0.000 0.000 0.265 53 K C 0.480 177.081 176.600 0.001 0.000 0.982 53 K CA -0.094 56.194 56.287 0.002 0.000 0.931 53 K CB 0.781 33.282 32.500 0.002 0.000 0.943 53 K HN 0.740 nan 8.250 nan 0.000 0.501 54 K N 0.185 120.584 120.400 -0.001 0.000 2.218 54 K HA -0.007 4.313 4.320 -0.000 0.000 0.250 54 K C 1.065 177.664 176.600 -0.001 0.000 1.024 54 K CA 0.789 57.075 56.287 -0.001 0.000 0.842 54 K CB -1.153 31.346 32.500 -0.003 0.000 1.041 54 K HN 0.939 nan 8.250 nan 0.000 0.522 55 G N -0.288 108.511 108.800 -0.001 0.000 2.196 55 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.268 55 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.268 55 G C -0.409 174.491 174.900 0.000 0.000 0.975 55 G CA 0.740 45.840 45.100 -0.001 0.000 0.648 55 G HN 0.736 nan 8.290 nan 0.000 0.538 56 D N -0.149 120.252 120.400 0.001 0.000 2.341 56 D HA 0.491 5.131 4.640 -0.000 0.000 0.245 56 D C 0.340 176.641 176.300 0.002 0.000 1.106 56 D CA 0.128 54.129 54.000 0.002 0.000 0.905 56 D CB 1.770 42.572 40.800 0.003 0.000 1.202 56 D HN 0.149 nan 8.370 nan 0.000 0.426 57 V N 3.602 123.517 119.914 0.002 0.000 2.376 57 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 57 V C 0.083 176.180 176.094 0.004 0.000 1.015 57 V CA -0.644 61.657 62.300 0.003 0.000 0.834 57 V CB 0.818 32.642 31.823 0.001 0.000 1.001 57 V HN 0.368 nan 8.190 nan 0.000 0.428 58 L N 2.521 123.747 121.223 0.006 0.000 2.491 58 L HA 0.779 5.119 4.340 -0.000 0.000 0.254 58 L C -0.560 176.317 176.870 0.011 0.000 1.048 58 L CA -1.335 53.510 54.840 0.009 0.000 0.855 58 L CB 2.083 44.148 42.059 0.010 0.000 1.466 58 L HN 0.499 nan 8.230 nan 0.000 0.409 59 K N 0.656 121.065 120.400 0.016 0.000 2.098 59 K HA 0.917 5.237 4.320 -0.000 0.000 0.257 59 K C -0.664 175.950 176.600 0.023 0.000 0.999 59 K CA -0.498 55.802 56.287 0.022 0.000 0.924 59 K CB 1.672 34.190 32.500 0.030 0.000 1.028 59 K HN 0.864 nan 8.250 nan 0.000 0.466 60 A N 0.636 123.470 122.820 0.023 0.000 2.605 60 A HA 0.465 4.785 4.320 -0.000 0.000 0.294 60 A C -0.996 176.590 177.584 0.003 0.000 1.062 60 A CA -0.850 51.192 52.037 0.008 0.000 0.682 60 A CB 1.398 20.395 19.000 -0.006 0.000 1.278 60 A HN 0.694 nan 8.150 nan 0.000 0.410 61 V N 0.109 119.997 119.914 -0.042 0.000 2.612 61 V HA 0.845 4.965 4.120 -0.000 0.000 0.301 61 V C 0.193 176.220 176.094 -0.112 0.000 1.046 61 V CA -0.662 61.587 62.300 -0.085 0.000 0.946 61 V CB 1.110 32.765 31.823 -0.279 0.000 1.003 61 V HN 0.929 nan 8.190 nan 0.000 0.459 62 V N 3.553 123.418 119.914 -0.081 0.000 3.083 62 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 62 V C 0.942 176.961 176.094 -0.126 0.000 1.077 62 V CA 0.181 62.435 62.300 -0.077 0.000 1.073 62 V CB 1.258 33.067 31.823 -0.024 0.000 1.081 62 V HN 0.863 nan 8.190 nan 0.000 0.474 63 V N 0.878 120.707 119.914 -0.142 0.000 3.221 63 V HA 0.308 4.428 4.120 -0.000 0.000 0.254 63 V C 0.217 176.122 176.094 -0.314 0.000 1.586 63 V CA 0.007 62.188 62.300 -0.198 0.000 1.074 63 V CB 0.543 32.234 31.823 -0.221 0.000 0.912 63 V HN 0.828 nan 8.190 nan 0.000 0.426 64 R N 1.489 121.795 120.500 -0.323 0.000 2.539 64 R HA 0.515 4.855 4.340 -0.000 0.000 0.295 64 R C -0.386 175.889 176.300 -0.042 0.000 1.138 64 R CA 0.153 55.955 56.100 -0.496 0.000 0.936 64 R CB 1.693 31.421 30.300 -0.953 0.000 1.182 64 R HN 0.358 nan 8.270 nan 0.000 0.459 65 T N -0.782 113.883 114.554 0.186 0.000 2.767 65 T HA 0.248 4.598 4.350 -0.000 0.000 0.288 65 T C 0.991 175.808 174.700 0.195 0.000 0.963 65 T CA -0.932 61.258 62.100 0.151 0.000 1.019 65 T CB 1.402 70.341 68.868 0.118 0.000 0.923 65 T HN 0.295 nan 8.240 nan 0.000 0.468 66 K N 1.406 121.879 120.400 0.122 0.000 2.160 66 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 66 K C 2.033 178.671 176.600 0.064 0.000 1.047 66 K CA 1.043 57.389 56.287 0.099 0.000 0.930 66 K CB -0.065 32.470 32.500 0.058 0.000 0.720 66 K HN 0.538 nan 8.250 nan 0.000 0.450 67 K N 0.397 120.825 120.400 0.047 0.000 2.025 67 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 67 K C 0.864 177.466 176.600 0.004 0.000 1.049 67 K CA 1.427 57.720 56.287 0.010 0.000 0.933 67 K CB -0.158 32.335 32.500 -0.011 0.000 0.714 67 K HN 0.333 nan 8.250 nan 0.000 0.438 68 G N -0.740 108.082 108.800 0.038 0.000 2.525 68 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.685 68 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.685 68 G C -1.411 173.497 174.900 0.013 0.000 1.290 68 G CA -0.426 44.672 45.100 -0.003 0.000 0.915 68 G HN 0.093 nan 8.290 nan 0.000 0.548 69 V N 0.404 120.309 119.914 -0.016 0.000 2.623 69 V HA 0.731 4.851 4.120 -0.000 0.000 0.304 69 V C 0.364 176.445 176.094 -0.021 0.000 1.054 69 V CA -0.447 61.858 62.300 0.009 0.000 0.882 69 V CB 1.641 33.498 31.823 0.057 0.000 1.002 69 V HN 1.241 nan 8.190 nan 0.000 0.424 70 R N 3.665 124.157 120.500 -0.014 0.000 2.486 70 R HA 0.769 5.109 4.340 -0.000 0.000 0.286 70 R C -0.605 175.691 176.300 -0.006 0.000 0.999 70 R CA -0.856 55.232 56.100 -0.019 0.000 0.993 70 R CB 1.444 31.733 30.300 -0.019 0.000 1.084 70 R HN 0.504 nan 8.270 nan 0.000 0.487 71 R N 2.325 122.820 120.500 -0.009 0.000 2.540 71 R HA 0.243 4.583 4.340 -0.000 0.000 0.287 71 R C -1.992 174.306 176.300 -0.002 0.000 0.980 71 R CA -2.465 53.635 56.100 -0.001 0.000 0.966 71 R CB 0.897 31.196 30.300 -0.002 0.000 1.106 71 R HN 0.515 nan 8.270 nan 0.000 0.480 72 P HA -0.339 nan 4.420 nan 0.000 0.227 72 P C 0.725 178.024 177.300 -0.002 0.000 1.106 72 P CA 2.136 65.237 63.100 0.002 0.000 0.998 72 P CB -0.031 31.671 31.700 0.004 0.000 0.769 73 D N -1.890 118.508 120.400 -0.003 0.000 2.393 73 D HA -0.140 4.500 4.640 -0.000 0.000 0.220 73 D C 1.514 177.809 176.300 -0.008 0.000 0.974 73 D CA 1.690 55.687 54.000 -0.005 0.000 0.931 73 D CB -0.803 39.993 40.800 -0.006 0.000 0.889 73 D HN 0.456 nan 8.370 nan 0.000 0.512 74 G N 0.405 109.199 108.800 -0.009 0.000 2.349 74 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.213 74 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.213 74 G C 0.416 175.304 174.900 -0.019 0.000 1.044 74 G CA 0.485 45.578 45.100 -0.013 0.000 0.633 74 G HN 0.959 nan 8.290 nan 0.000 0.506 75 S N 0.318 116.006 115.700 -0.020 0.000 2.561 75 S HA 0.416 4.886 4.470 -0.000 0.000 0.294 75 S C 0.244 174.822 174.600 -0.036 0.000 1.294 75 S CA 0.526 58.709 58.200 -0.028 0.000 1.055 75 S CB 1.457 64.641 63.200 -0.026 0.000 0.819 75 S HN 1.480 nan 8.310 nan 0.000 0.503 76 V N 3.845 123.729 119.914 -0.050 0.000 2.823 76 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 76 V C -0.061 175.968 176.094 -0.109 0.000 1.072 76 V CA -0.936 61.323 62.300 -0.068 0.000 0.937 76 V CB 1.695 33.480 31.823 -0.062 0.000 1.013 76 V HN 0.940 nan 8.190 nan 0.000 0.430 77 I N 4.156 124.634 120.570 -0.155 0.000 2.410 77 I HA 0.606 4.776 4.170 -0.000 0.000 0.286 77 I C -0.301 175.542 176.117 -0.455 0.000 1.009 77 I CA -0.493 60.636 61.300 -0.284 0.000 1.111 77 I CB 1.517 39.352 38.000 -0.274 0.000 1.262 77 I HN 0.735 nan 8.210 nan 0.000 0.443 78 R N 5.330 125.527 120.500 -0.505 0.000 2.621 78 R HA 0.672 5.012 4.340 -0.000 0.000 0.284 78 R C -1.881 174.130 176.300 -0.483 0.000 0.998 78 R CA -0.735 55.078 56.100 -0.479 0.000 0.895 78 R CB 1.536 31.735 30.300 -0.168 0.000 1.195 78 R HN 0.191 nan 8.270 nan 0.000 0.450 79 F N 1.260 121.208 119.950 -0.003 0.000 2.444 79 F HA 0.254 4.781 4.527 -0.000 0.000 0.342 79 F C 0.205 176.003 175.800 -0.003 0.000 1.121 79 F CA -1.690 56.309 58.000 -0.002 0.000 0.997 79 F CB 1.237 40.237 39.000 -0.000 0.000 1.130 79 F HN 0.478 nan 8.300 nan 0.000 0.454 80 D N 2.012 122.508 120.400 0.161 0.000 2.489 80 D HA 0.397 5.037 4.640 -0.000 0.000 0.237 80 D C 0.388 176.742 176.300 0.088 0.000 1.212 80 D CA 0.091 54.148 54.000 0.096 0.000 1.058 80 D CB 0.402 41.234 40.800 0.055 0.000 1.098 80 D HN 0.914 nan 8.370 nan 0.000 0.509 81 G N 1.853 110.707 108.800 0.090 0.000 2.414 81 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.213 81 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.213 81 G C -0.518 174.397 174.900 0.026 0.000 1.444 81 G CA -1.045 44.083 45.100 0.046 0.000 1.076 81 G HN 0.244 nan 8.290 nan 0.000 0.638 82 N N 0.018 118.727 118.700 0.015 0.000 2.297 82 N HA 0.642 5.382 4.740 -0.000 0.000 0.232 82 N C 0.452 175.933 175.510 -0.049 0.000 1.311 82 N CA 1.115 54.160 53.050 -0.008 0.000 0.897 82 N CB 1.525 40.015 38.487 0.005 0.000 1.137 82 N HN 1.693 nan 8.380 nan 0.000 0.449 83 A N -0.776 122.001 122.820 -0.072 0.000 2.581 83 A HA 0.518 4.838 4.320 -0.000 0.000 0.294 83 A C -0.807 176.724 177.584 -0.088 0.000 1.035 83 A CA -0.839 51.146 52.037 -0.086 0.000 0.684 83 A CB 0.182 19.104 19.000 -0.128 0.000 1.282 83 A HN 0.916 nan 8.150 nan 0.000 0.417 84 C N -0.541 118.717 119.300 -0.069 0.000 3.323 84 C HA 0.937 5.397 4.460 -0.000 0.000 0.324 84 C C -1.119 173.832 174.990 -0.064 0.000 1.428 84 C CA -0.734 58.241 59.018 -0.071 0.000 1.368 84 C CB 1.084 28.797 27.740 -0.046 0.000 1.731 84 C HN 1.267 nan 8.230 nan 0.000 0.455 85 V N 2.834 122.701 119.914 -0.077 0.000 2.398 85 V HA 0.366 4.486 4.120 -0.000 0.000 0.282 85 V C 0.121 176.188 176.094 -0.044 0.000 1.014 85 V CA -0.215 62.047 62.300 -0.064 0.000 0.838 85 V CB 1.038 32.798 31.823 -0.106 0.000 1.018 85 V HN 0.947 nan 8.190 nan 0.000 0.432 86 L N 4.977 126.189 121.223 -0.017 0.000 2.490 86 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 86 L C -0.273 176.598 176.870 0.001 0.000 1.201 86 L CA 0.163 55.001 54.840 -0.004 0.000 0.869 86 L CB -0.016 42.045 42.059 0.004 0.000 1.123 86 L HN 0.601 nan 8.230 nan 0.000 0.484 87 L N 0.434 121.665 121.223 0.013 0.000 2.359 87 L HA 0.528 4.868 4.340 -0.000 0.000 0.256 87 L C -0.036 176.850 176.870 0.026 0.000 1.026 87 L CA -1.010 53.843 54.840 0.023 0.000 0.828 87 L CB 1.612 43.697 42.059 0.044 0.000 1.406 87 L HN 0.834 nan 8.230 nan 0.000 0.413 88 N N 1.398 120.114 118.700 0.026 0.000 2.167 88 N HA -0.171 4.569 4.740 -0.000 0.000 0.258 88 N C 0.166 175.690 175.510 0.023 0.000 1.241 88 N CA 0.768 53.831 53.050 0.022 0.000 0.829 88 N CB 0.550 39.050 38.487 0.022 0.000 1.072 88 N HN 1.018 nan 8.380 nan 0.000 0.466 89 N N 2.974 121.684 118.700 0.017 0.000 2.009 89 N HA -0.277 4.463 4.740 -0.000 0.000 0.186 89 N C 1.398 176.918 175.510 0.017 0.000 1.105 89 N CA 1.652 54.711 53.050 0.016 0.000 0.907 89 N CB -0.122 38.371 38.487 0.011 0.000 1.046 89 N HN 0.753 nan 8.380 nan 0.000 0.433 90 N N 0.464 119.171 118.700 0.012 0.000 2.002 90 N HA -0.152 4.588 4.740 -0.000 0.000 0.199 90 N C 0.643 176.161 175.510 0.012 0.000 1.060 90 N CA 1.589 54.645 53.050 0.010 0.000 0.867 90 N CB -1.105 37.386 38.487 0.007 0.000 1.069 90 N HN 0.119 nan 8.380 nan 0.000 0.430 91 S N 2.108 117.815 115.700 0.012 0.000 3.593 91 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 91 S C 0.121 174.734 174.600 0.020 0.000 1.333 91 S CA -0.233 57.974 58.200 0.011 0.000 1.164 91 S CB -0.519 62.686 63.200 0.008 0.000 1.281 91 S HN 0.237 nan 8.310 nan 0.000 0.457 92 E N 1.207 121.425 120.200 0.029 0.000 3.728 92 E HA -0.266 4.084 4.350 -0.000 0.000 0.340 92 E C 0.183 176.820 176.600 0.061 0.000 1.587 92 E CA 1.040 57.472 56.400 0.053 0.000 2.145 92 E CB -0.541 29.190 29.700 0.053 0.000 1.871 92 E HN 0.526 nan 8.360 nan 0.000 0.415 93 Q N -0.571 119.286 119.800 0.095 0.000 3.240 93 Q HA -0.143 4.197 4.340 -0.000 0.000 0.025 93 Q C -2.181 173.858 176.000 0.066 0.000 1.713 93 Q CA 1.115 56.973 55.803 0.092 0.000 0.238 93 Q CB -1.101 27.671 28.738 0.056 0.000 0.585 93 Q HN 0.399 nan 8.270 nan 0.000 0.322 94 P HA 0.003 nan 4.420 nan 0.000 0.273 94 P C 0.510 177.819 177.300 0.014 0.000 1.252 94 P CA 0.186 63.298 63.100 0.021 0.000 0.809 94 P CB 0.460 32.162 31.700 0.003 0.000 1.017 95 I N -2.836 117.737 120.570 0.005 0.000 4.765 95 I HA 0.353 4.523 4.170 -0.000 0.000 0.349 95 I C 0.302 176.420 176.117 0.001 0.000 1.278 95 I CA 0.070 61.373 61.300 0.006 0.000 1.331 95 I CB 0.166 38.172 38.000 0.010 0.000 1.570 95 I HN 0.350 nan 8.210 nan 0.000 0.538 96 G N 0.452 109.248 108.800 -0.007 0.000 2.335 96 G HA2 0.380 4.340 3.960 -0.000 0.000 0.316 96 G HA3 0.380 4.340 3.960 -0.000 0.000 0.316 96 G C 1.032 175.908 174.900 -0.040 0.000 1.129 96 G CA 0.383 45.475 45.100 -0.014 0.000 0.899 96 G HN 0.267 nan 8.290 nan 0.000 0.448 97 T N 0.128 114.659 114.554 -0.038 0.000 2.803 97 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 97 T C 1.122 175.762 174.700 -0.099 0.000 1.052 97 T CA 0.803 62.871 62.100 -0.052 0.000 1.136 97 T CB 0.052 68.897 68.868 -0.037 0.000 0.864 97 T HN 0.328 nan 8.240 nan 0.000 0.467 98 R N -0.231 120.173 120.500 -0.160 0.000 2.867 98 R HA 0.731 5.071 4.340 -0.000 0.000 0.268 98 R C -1.445 174.600 176.300 -0.425 0.000 1.014 98 R CA -1.014 54.908 56.100 -0.297 0.000 0.946 98 R CB 1.779 31.846 30.300 -0.388 0.000 1.208 98 R HN 0.226 nan 8.270 nan 0.000 0.477 99 I N 1.386 121.664 120.570 -0.485 0.000 2.545 99 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 99 I C -0.657 175.142 176.117 -0.530 0.000 1.040 99 I CA -0.344 60.707 61.300 -0.414 0.000 1.068 99 I CB 1.409 39.294 38.000 -0.191 0.000 1.251 99 I HN 0.379 nan 8.210 nan 0.000 0.424 100 F N 2.473 122.396 119.950 -0.045 0.000 2.518 100 F HA 0.820 5.347 4.527 0.000 0.000 0.338 100 F C 1.076 176.843 175.800 -0.056 0.000 1.065 100 F CA -0.667 57.308 58.000 -0.042 0.000 1.012 100 F CB 0.659 39.636 39.000 -0.038 0.000 1.297 100 F HN 0.663 nan 8.300 nan 0.000 0.489 101 G N 1.159 110.058 108.800 0.164 0.000 2.955 101 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.604 101 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.604 101 G C -2.855 172.047 174.900 0.004 0.000 1.572 101 G CA -1.194 43.938 45.100 0.054 0.000 1.016 101 G HN 0.522 nan 8.290 nan 0.000 0.569 102 P HA 0.443 nan 4.420 nan 0.000 0.273 102 P C 0.522 177.789 177.300 -0.055 0.000 1.250 102 P CA 0.259 63.367 63.100 0.014 0.000 0.793 102 P CB 0.966 32.731 31.700 0.109 0.000 1.011 103 V N -1.743 118.167 119.914 -0.006 0.000 3.417 103 V HA 0.744 4.864 4.120 -0.000 0.000 0.297 103 V C 0.076 176.207 176.094 0.062 0.000 1.271 103 V CA -0.730 61.551 62.300 -0.033 0.000 1.012 103 V CB 0.901 32.705 31.823 -0.032 0.000 1.241 103 V HN 0.672 nan 8.190 nan 0.000 0.477 104 T N -0.306 114.279 114.554 0.053 0.000 2.921 104 T HA 0.410 4.760 4.350 -0.000 0.000 0.297 104 T C 0.613 175.359 174.700 0.076 0.000 1.013 104 T CA -0.710 61.458 62.100 0.113 0.000 0.990 104 T CB 1.950 70.905 68.868 0.144 0.000 1.023 104 T HN 0.871 nan 8.240 nan 0.000 0.447 105 R N 1.575 122.120 120.500 0.076 0.000 2.303 105 R HA -0.111 4.229 4.340 -0.000 0.000 0.225 105 R C 0.504 176.846 176.300 0.069 0.000 1.114 105 R CA 1.170 57.307 56.100 0.062 0.000 1.007 105 R CB -0.810 29.520 30.300 0.050 0.000 0.861 105 R HN 0.667 nan 8.270 nan 0.000 0.471 106 E N 1.062 121.310 120.200 0.079 0.000 2.274 106 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 106 E C 1.723 178.398 176.600 0.125 0.000 0.996 106 E CA 0.772 57.225 56.400 0.089 0.000 0.840 106 E CB -0.184 29.570 29.700 0.090 0.000 0.772 106 E HN 0.359 nan 8.360 nan 0.000 0.491 107 L N 0.563 121.858 121.223 0.121 0.000 2.554 107 L HA 0.066 4.406 4.340 -0.000 0.000 0.226 107 L C 1.767 178.766 176.870 0.215 0.000 1.137 107 L CA 0.277 55.231 54.840 0.190 0.000 0.863 107 L CB -0.361 41.714 42.059 0.027 0.000 0.985 107 L HN 0.060 nan 8.230 nan 0.000 0.451 108 R N 0.997 121.575 120.500 0.129 0.000 2.387 108 R HA -0.008 4.332 4.340 -0.000 0.000 0.203 108 R C 0.699 177.053 176.300 0.091 0.000 1.121 108 R CA 0.321 56.481 56.100 0.099 0.000 1.129 108 R CB -0.861 29.477 30.300 0.063 0.000 0.905 108 R HN 0.336 nan 8.270 nan 0.000 0.477 109 S N -0.004 115.767 115.700 0.118 0.000 2.562 109 S HA 0.031 4.501 4.470 -0.000 0.000 0.281 109 S C 0.305 174.911 174.600 0.010 0.000 1.333 109 S CA -0.673 57.547 58.200 0.034 0.000 1.052 109 S CB 1.345 64.524 63.200 -0.034 0.000 0.884 109 S HN 0.410 nan 8.310 nan 0.000 0.506 110 E N 1.290 121.479 120.200 -0.019 0.000 2.527 110 E HA -0.042 4.308 4.350 -0.000 0.000 0.204 110 E C 1.044 177.614 176.600 -0.049 0.000 1.132 110 E CA 0.500 56.889 56.400 -0.019 0.000 0.905 110 E CB -0.031 29.657 29.700 -0.021 0.000 0.875 110 E HN 0.638 nan 8.360 nan 0.000 0.548 111 K N -1.302 119.029 120.400 -0.115 0.000 2.402 111 K HA 0.153 4.473 4.320 -0.000 0.000 0.203 111 K C 0.775 177.271 176.600 -0.173 0.000 1.077 111 K CA 0.129 56.294 56.287 -0.203 0.000 1.051 111 K CB 0.372 32.654 32.500 -0.364 0.000 0.907 111 K HN 0.196 nan 8.250 nan 0.000 0.554 112 F N 0.716 120.666 119.950 -0.000 0.000 2.752 112 F HA 0.168 4.695 4.527 0.000 0.000 0.310 112 F C 1.798 177.595 175.800 -0.005 0.000 1.097 112 F CA -0.569 57.430 58.000 -0.002 0.000 1.238 112 F CB 0.171 39.171 39.000 0.000 0.000 1.061 112 F HN -0.300 nan 8.300 nan 0.000 0.591 113 M N 0.845 120.549 119.600 0.174 0.000 2.785 113 M HA -0.437 4.043 4.480 -0.000 0.000 0.260 113 M C 2.129 178.471 176.300 0.071 0.000 0.983 113 M CA 2.062 57.419 55.300 0.094 0.000 1.018 113 M CB -1.558 31.075 32.600 0.055 0.000 1.371 113 M HN 0.046 nan 8.290 nan 0.000 0.474 114 K N 0.140 120.580 120.400 0.067 0.000 2.163 114 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 114 K C 1.724 178.334 176.600 0.016 0.000 1.048 114 K CA 2.032 58.342 56.287 0.038 0.000 0.928 114 K CB -0.580 31.947 32.500 0.044 0.000 0.716 114 K HN 0.593 nan 8.250 nan 0.000 0.459 115 I N -0.136 120.446 120.570 0.020 0.000 2.296 115 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 115 I C 1.452 177.549 176.117 -0.034 0.000 1.087 115 I CA 0.916 62.196 61.300 -0.032 0.000 1.393 115 I CB -0.099 37.849 38.000 -0.087 0.000 1.093 115 I HN 0.208 nan 8.210 nan 0.000 0.421 116 I N 0.402 120.968 120.570 -0.006 0.000 3.164 116 I HA -0.100 4.070 4.170 -0.000 0.000 0.278 116 I C 1.471 177.588 176.117 -0.001 0.000 1.320 116 I CA 0.948 62.247 61.300 -0.001 0.000 1.422 116 I CB -1.354 36.664 38.000 0.029 0.000 1.066 116 I HN 0.215 nan 8.210 nan 0.000 0.503 117 S N 0.060 115.756 115.700 -0.005 0.000 2.582 117 S HA 0.619 5.089 4.470 -0.000 0.000 0.249 117 S C -0.098 174.486 174.600 -0.025 0.000 1.072 117 S CA -0.602 57.593 58.200 -0.009 0.000 1.115 117 S CB -0.688 62.511 63.200 -0.002 0.000 0.790 117 S HN 0.246 nan 8.310 nan 0.000 0.459 118 L N 0.648 121.849 121.223 -0.037 0.000 2.381 118 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 118 L C 1.227 178.069 176.870 -0.047 0.000 0.997 118 L CA -0.256 54.550 54.840 -0.056 0.000 0.818 118 L CB 1.205 43.208 42.059 -0.092 0.000 1.310 118 L HN 0.194 nan 8.230 nan 0.000 0.416 119 A N 3.060 125.852 122.820 -0.047 0.000 1.771 119 A HA -0.297 4.023 4.320 -0.000 0.000 0.290 119 A C -0.540 177.034 177.584 -0.016 0.000 3.024 119 A CA 2.560 54.579 52.037 -0.030 0.000 0.911 119 A CB -2.706 16.273 19.000 -0.035 0.000 0.802 119 A HN 0.798 nan 8.150 nan 0.000 0.514 120 P HA -0.217 nan 4.420 nan 0.000 0.253 120 P C 0.885 178.195 177.300 0.016 0.000 0.953 120 P CA 1.913 65.015 63.100 0.003 0.000 1.112 120 P CB -0.057 31.637 31.700 -0.010 0.000 0.750 121 E N -2.573 117.642 120.200 0.026 0.000 3.877 121 E HA 0.281 4.631 4.350 -0.000 0.000 0.125 121 E C 0.009 176.634 176.600 0.041 0.000 1.063 121 E CA -0.731 55.692 56.400 0.038 0.000 0.802 121 E CB -0.001 29.733 29.700 0.058 0.000 1.933 121 E HN -0.080 nan 8.360 nan 0.000 0.413 122 V N 0.000 119.949 119.914 0.058 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.336 62.300 0.060 0.000 1.235 122 V CB 0.000 31.875 31.823 0.086 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556