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 2q3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQFRVSPLGR TWNLGETVEL KcQVLLSNPT SGCSWLFQPR GTAARPTFLL DATA SEQUENCE YLSQNKPKAA EGLDTQRFSG KRLGDTFVLT LRDFRQENEG YYFcSALSNS DATA SEQUENCE IMYFSHFVPV FLPAKPT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.494 175.510 -0.027 0.000 1.280 1 N CA 0.000 53.052 53.050 0.004 0.000 0.885 1 N CB 0.000 38.369 38.487 -0.196 0.000 1.341 2 Q N 1.895 121.659 119.800 -0.060 0.000 2.228 2 Q HA 0.315 4.629 4.340 -0.043 0.000 0.211 2 Q C -0.939 174.632 176.000 -0.716 0.000 0.890 2 Q CA 0.515 56.053 55.803 -0.441 0.000 0.953 2 Q CB -0.262 28.013 28.738 -0.771 0.000 1.053 2 Q HN 0.443 nan 8.270 nan 0.000 0.471 3 F N -0.877 119.032 119.950 -0.068 0.000 2.715 3 F HA 0.517 5.018 4.527 -0.043 0.000 0.318 3 F C 0.025 175.833 175.800 0.013 0.000 1.141 3 F CA -1.086 56.900 58.000 -0.024 0.000 0.950 3 F CB 1.335 40.324 39.000 -0.019 0.000 1.374 3 F HN -0.351 nan 8.300 nan 0.000 0.477 4 R N 1.424 122.095 120.500 0.286 0.000 2.500 4 R HA 0.672 4.986 4.340 -0.043 0.000 0.299 4 R C -1.537 174.912 176.300 0.248 0.000 1.038 4 R CA -0.662 55.575 56.100 0.229 0.000 0.903 4 R CB 2.258 32.659 30.300 0.169 0.000 1.177 4 R HN 0.577 nan 8.270 nan 0.000 0.455 5 V N -0.294 119.781 119.914 0.268 0.000 2.881 5 V HA 0.922 5.016 4.120 -0.043 0.000 0.316 5 V C -0.133 176.122 176.094 0.269 0.000 1.070 5 V CA -0.581 61.890 62.300 0.284 0.000 0.976 5 V CB 1.909 33.921 31.823 0.316 0.000 1.038 5 V HN 0.895 nan 8.190 nan 0.000 0.446 6 S N 0.916 116.783 115.700 0.278 0.000 2.627 6 S HA 0.650 5.094 4.470 -0.043 0.000 0.268 6 S C -3.441 171.310 174.600 0.251 0.000 1.130 6 S CA -0.947 57.396 58.200 0.240 0.000 0.819 6 S CB 1.564 64.874 63.200 0.184 0.000 1.100 6 S HN 0.937 nan 8.310 nan 0.000 0.465 7 P HA 0.511 nan 4.420 nan 0.000 0.292 7 P C -0.902 176.543 177.300 0.241 0.000 1.287 7 P CA -0.510 62.717 63.100 0.211 0.000 0.800 7 P CB 0.813 32.607 31.700 0.158 0.000 0.945 8 L N 1.473 122.803 121.223 0.178 0.000 2.365 8 L HA 0.589 4.903 4.340 -0.043 0.000 0.267 8 L C 1.360 178.289 176.870 0.098 0.000 1.033 8 L CA -0.563 54.383 54.840 0.176 0.000 0.802 8 L CB 0.601 42.759 42.059 0.166 0.000 1.267 8 L HN 0.687 nan 8.230 nan 0.000 0.457 9 G N 1.321 110.180 108.800 0.099 0.000 2.295 9 G HA2 -0.254 3.680 3.960 -0.043 0.000 0.287 9 G HA3 -0.254 3.680 3.960 -0.043 0.000 0.287 9 G C -0.065 174.822 174.900 -0.023 0.000 1.055 9 G CA 0.785 45.912 45.100 0.044 0.000 0.922 9 G HN 0.874 nan 8.290 nan 0.000 0.503 10 R N -2.247 118.218 120.500 -0.058 0.000 2.733 10 R HA 0.840 5.154 4.340 -0.043 0.000 0.272 10 R C -0.167 175.968 176.300 -0.275 0.000 1.029 10 R CA -0.414 55.546 56.100 -0.233 0.000 0.888 10 R CB 0.555 30.594 30.300 -0.435 0.000 1.251 10 R HN 0.609 nan 8.270 nan 0.000 0.464 11 T N -3.061 111.264 114.554 -0.381 0.000 2.910 11 T HA 0.645 4.969 4.350 -0.043 0.000 0.287 11 T C -0.872 173.545 174.700 -0.472 0.000 1.050 11 T CA -0.790 61.207 62.100 -0.172 0.000 1.011 11 T CB 1.671 70.557 68.868 0.030 0.000 1.195 11 T HN 0.493 nan 8.240 nan 0.000 0.540 12 W N 0.761 122.020 121.300 -0.068 0.000 2.936 12 W HA 0.430 5.064 4.660 -0.043 0.000 0.338 12 W C -0.563 176.000 176.519 0.073 0.000 1.121 12 W CA -0.769 56.492 57.345 -0.141 0.000 1.209 12 W CB 2.336 31.473 29.460 -0.539 0.000 1.420 12 W HN 0.682 nan 8.180 nan 0.000 0.516 13 N N 1.625 120.496 118.700 0.285 0.000 2.458 13 N HA 0.389 5.103 4.740 -0.043 0.000 0.271 13 N C -0.232 175.487 175.510 0.349 0.000 1.210 13 N CA -0.646 52.561 53.050 0.262 0.000 0.978 13 N CB 1.287 39.852 38.487 0.129 0.000 1.206 13 N HN 0.253 nan 8.380 nan 0.000 0.536 14 L N 0.692 122.039 121.223 0.207 0.000 2.490 14 L HA 0.042 4.356 4.340 -0.043 0.000 0.274 14 L C 1.445 178.375 176.870 0.100 0.000 1.201 14 L CA 0.637 55.540 54.840 0.105 0.000 0.869 14 L CB -0.028 42.040 42.059 0.016 0.000 1.123 14 L HN 0.950 nan 8.230 nan 0.000 0.484 15 G N 2.516 111.365 108.800 0.081 0.000 2.184 15 G HA2 -0.298 3.636 3.960 -0.043 0.000 0.264 15 G HA3 -0.298 3.636 3.960 -0.043 0.000 0.264 15 G C 0.197 175.137 174.900 0.067 0.000 0.975 15 G CA 0.460 45.590 45.100 0.050 0.000 0.642 15 G HN 0.679 nan 8.290 nan 0.000 0.536 16 E N 0.462 120.741 120.200 0.132 0.000 2.283 16 E HA 0.579 4.903 4.350 -0.043 0.000 0.271 16 E C -0.030 176.592 176.600 0.038 0.000 1.031 16 E CA -0.288 56.172 56.400 0.101 0.000 0.868 16 E CB 0.686 30.483 29.700 0.161 0.000 1.094 16 E HN 0.071 nan 8.360 nan 0.000 0.401 17 T N 2.459 117.008 114.554 -0.008 0.000 2.780 17 T HA 0.263 4.587 4.350 -0.043 0.000 0.294 17 T C -0.590 174.021 174.700 -0.148 0.000 0.949 17 T CA -0.570 61.466 62.100 -0.108 0.000 1.074 17 T CB 0.826 69.638 68.868 -0.093 0.000 0.910 17 T HN 0.237 nan 8.240 nan 0.000 0.501 18 V N 3.954 123.618 119.914 -0.417 0.000 2.394 18 V HA 0.410 4.504 4.120 -0.043 0.000 0.282 18 V C 0.278 176.052 176.094 -0.533 0.000 1.031 18 V CA -0.683 61.175 62.300 -0.738 0.000 0.881 18 V CB 1.377 32.373 31.823 -1.378 0.000 0.982 18 V HN 0.859 nan 8.190 nan 0.000 0.451 19 E N 5.287 125.309 120.200 -0.298 0.000 2.186 19 E HA 0.566 4.890 4.350 -0.043 0.000 0.255 19 E C -1.432 175.066 176.600 -0.170 0.000 0.881 19 E CA -0.469 55.797 56.400 -0.224 0.000 0.752 19 E CB 1.190 30.842 29.700 -0.081 0.000 1.176 19 E HN 0.645 nan 8.360 nan 0.000 0.421 20 L N 2.984 124.024 121.223 -0.305 0.000 2.332 20 L HA 0.654 4.968 4.340 -0.043 0.000 0.269 20 L C -0.184 176.728 176.870 0.069 0.000 1.016 20 L CA -1.050 53.704 54.840 -0.144 0.000 0.809 20 L CB 1.657 43.505 42.059 -0.351 0.000 1.280 20 L HN 0.372 nan 8.230 nan 0.000 0.447 21 K N 0.898 121.497 120.400 0.331 0.000 2.535 21 K HA 0.509 4.803 4.320 -0.043 0.000 0.251 21 K C -1.587 175.301 176.600 0.480 0.000 0.942 21 K CA -0.593 55.951 56.287 0.428 0.000 0.798 21 K CB 2.303 34.951 32.500 0.247 0.000 1.267 21 K HN 0.789 nan 8.250 nan 0.000 0.434 22 c N 0.637 119.515 118.600 0.464 0.000 2.397 22 c HA 0.501 5.045 4.570 -0.043 0.000 0.325 22 c C -0.342 173.938 174.090 0.317 0.000 1.201 22 c CA -0.884 55.599 56.329 0.258 0.000 1.377 22 c CB 0.929 43.372 42.510 -0.112 0.000 2.038 22 c HN 0.931 nan 8.230 nan 0.000 0.457 23 Q N 2.953 122.926 119.800 0.289 0.000 2.278 23 Q HA 0.582 4.896 4.340 -0.043 0.000 0.257 23 Q C -0.847 175.309 176.000 0.260 0.000 0.928 23 Q CA -0.344 55.614 55.803 0.258 0.000 0.932 23 Q CB 1.415 30.254 28.738 0.169 0.000 1.221 23 Q HN 0.806 nan 8.270 nan 0.000 0.434 24 V N 6.696 126.756 119.914 0.242 0.000 2.461 24 V HA 0.082 4.177 4.120 -0.043 0.000 0.275 24 V C 0.743 176.765 176.094 -0.120 0.000 1.047 24 V CA 0.049 62.359 62.300 0.017 0.000 0.955 24 V CB 1.037 32.911 31.823 0.085 0.000 0.988 24 V HN 0.870 nan 8.190 nan 0.000 0.471 25 L N 4.899 125.927 121.223 -0.324 0.000 2.766 25 L HA 0.336 4.650 4.340 -0.043 0.000 0.242 25 L C 0.508 177.199 176.870 -0.298 0.000 1.136 25 L CA 0.003 54.700 54.840 -0.238 0.000 0.933 25 L CB 0.145 42.088 42.059 -0.194 0.000 1.241 25 L HN 0.446 nan 8.230 nan 0.000 0.522 26 L N 0.677 121.650 121.223 -0.418 0.000 2.490 26 L HA 0.072 4.386 4.340 -0.043 0.000 0.274 26 L C 0.387 177.116 176.870 -0.234 0.000 1.201 26 L CA 0.246 54.844 54.840 -0.402 0.000 0.869 26 L CB 0.941 42.713 42.059 -0.477 0.000 1.123 26 L HN 0.139 nan 8.230 nan 0.000 0.484 27 S N 3.363 118.941 115.700 -0.203 0.000 2.525 27 S HA 0.219 4.663 4.470 -0.043 0.000 0.278 27 S C 0.122 174.661 174.600 -0.102 0.000 1.234 27 S CA -0.642 57.484 58.200 -0.123 0.000 1.058 27 S CB 0.812 63.952 63.200 -0.100 0.000 0.983 27 S HN 0.785 nan 8.310 nan 0.000 0.495 28 N N 0.338 119.000 118.700 -0.063 0.000 2.758 28 N HA -0.099 4.615 4.740 -0.043 0.000 0.248 28 N C -2.737 172.751 175.510 -0.037 0.000 1.076 28 N CA 0.220 53.247 53.050 -0.038 0.000 0.696 28 N CB -1.807 36.663 38.487 -0.029 0.000 0.979 28 N HN 0.440 nan 8.380 nan 0.000 0.550 29 P HA 0.050 nan 4.420 nan 0.000 0.267 29 P C 0.573 177.881 177.300 0.013 0.000 1.209 29 P CA 0.417 63.498 63.100 -0.031 0.000 0.763 29 P CB 0.523 32.204 31.700 -0.031 0.000 0.816 30 T N -0.626 113.945 114.554 0.028 0.000 3.242 30 T HA 0.435 4.759 4.350 -0.043 0.000 0.253 30 T C 0.153 174.895 174.700 0.070 0.000 0.946 30 T CA -0.451 61.675 62.100 0.044 0.000 0.944 30 T CB -0.929 67.960 68.868 0.035 0.000 1.122 30 T HN 0.597 nan 8.240 nan 0.000 0.546 31 S N -1.465 114.291 115.700 0.094 0.000 2.686 31 S HA 0.621 5.065 4.470 -0.043 0.000 0.273 31 S C 0.501 175.192 174.600 0.151 0.000 1.060 31 S CA -0.533 57.769 58.200 0.170 0.000 0.845 31 S CB 0.501 63.806 63.200 0.175 0.000 1.086 31 S HN 0.543 nan 8.310 nan 0.000 0.461 32 G N 0.141 109.060 108.800 0.199 0.000 2.679 32 G HA2 0.409 4.343 3.960 -0.043 0.000 0.158 32 G HA3 0.409 4.343 3.960 -0.043 0.000 0.158 32 G C 0.070 174.768 174.900 -0.337 0.000 1.702 32 G CA 0.322 45.338 45.100 -0.141 0.000 1.041 32 G HN 1.632 nan 8.290 nan 0.000 0.507 33 C N -1.003 117.874 119.300 -0.704 0.000 2.608 33 C HA 0.724 5.158 4.460 -0.043 0.000 0.325 33 C C -0.369 174.361 174.990 -0.433 0.000 1.147 33 C CA -0.681 57.883 59.018 -0.757 0.000 1.359 33 C CB 0.782 27.452 27.740 -1.782 0.000 1.912 33 C HN 0.547 nan 8.230 nan 0.000 0.466 34 S N 3.861 119.443 115.700 -0.197 0.000 2.437 34 S HA 0.480 4.925 4.470 -0.043 0.000 0.305 34 S C -1.098 173.381 174.600 -0.203 0.000 1.109 34 S CA -0.233 57.979 58.200 0.020 0.000 1.099 34 S CB 0.653 64.038 63.200 0.308 0.000 1.004 34 S HN 0.765 nan 8.310 nan 0.000 0.475 35 W N 3.904 125.093 121.300 -0.185 0.000 2.322 35 W HA 0.530 5.176 4.660 -0.023 0.000 0.307 35 W C -0.332 176.007 176.519 -0.301 0.000 1.220 35 W CA -0.447 56.780 57.345 -0.197 0.000 1.210 35 W CB 0.514 29.902 29.460 -0.119 0.000 1.223 35 W HN 0.421 nan 8.180 nan 0.000 0.511 36 L N 3.690 124.850 121.223 -0.105 0.000 2.271 36 L HA 0.693 5.007 4.340 -0.043 0.000 0.265 36 L C -0.994 175.787 176.870 -0.150 0.000 1.013 36 L CA -1.415 53.229 54.840 -0.326 0.000 0.820 36 L CB 1.472 42.995 42.059 -0.893 0.000 1.352 36 L HN 0.197 nan 8.230 nan 0.000 0.443 37 F N 1.133 120.899 119.950 -0.308 0.000 2.630 37 F HA 0.336 4.843 4.527 -0.034 0.000 0.325 37 F C -0.945 174.775 175.800 -0.135 0.000 1.184 37 F CA -0.351 57.446 58.000 -0.338 0.000 1.011 37 F CB 1.460 40.170 39.000 -0.484 0.000 1.268 37 F HN 0.400 nan 8.300 nan 0.000 0.480 38 Q N 8.757 128.126 119.800 -0.719 0.000 2.347 38 Q HA 0.469 4.783 4.340 -0.043 0.000 0.262 38 Q C -2.629 172.720 176.000 -1.086 0.000 0.980 38 Q CA -2.413 52.998 55.803 -0.653 0.000 0.867 38 Q CB 2.018 30.608 28.738 -0.248 0.000 1.242 38 Q HN 0.382 nan 8.270 nan 0.000 0.453 39 P HA 0.057 nan 4.420 nan 0.000 0.274 39 P C -0.612 176.588 177.300 -0.167 0.000 1.260 39 P CA -0.131 62.562 63.100 -0.678 0.000 0.793 39 P CB 1.029 32.558 31.700 -0.286 0.000 1.048 40 R N -0.662 119.831 120.500 -0.011 0.000 2.801 40 R HA 0.474 4.789 4.340 -0.043 0.000 0.273 40 R C 0.697 177.077 176.300 0.132 0.000 1.080 40 R CA 0.945 57.148 56.100 0.172 0.000 1.197 40 R CB -0.605 29.824 30.300 0.214 0.000 1.109 40 R HN 0.927 nan 8.270 nan 0.000 0.535 41 G N 0.005 108.905 108.800 0.166 0.000 2.570 41 G HA2 -0.173 3.762 3.960 -0.043 0.000 0.686 41 G HA3 -0.173 3.762 3.960 -0.043 0.000 0.686 41 G C -0.838 174.112 174.900 0.083 0.000 1.257 41 G CA -0.975 44.186 45.100 0.102 0.000 0.846 41 G HN 0.487 nan 8.290 nan 0.000 0.627 42 T N 0.898 115.485 114.554 0.054 0.000 2.897 42 T HA 0.644 4.969 4.350 -0.043 0.000 0.294 42 T C 1.252 175.963 174.700 0.019 0.000 1.004 42 T CA 1.675 63.794 62.100 0.032 0.000 1.106 42 T CB 1.201 70.083 68.868 0.023 0.000 0.949 42 T HN 2.451 nan 8.240 nan 0.000 0.520 43 A N 1.297 124.120 122.820 0.006 0.000 2.791 43 A HA 0.025 4.319 4.320 -0.043 0.000 0.292 43 A C 0.701 178.284 177.584 -0.003 0.000 1.487 43 A CA 0.326 52.361 52.037 -0.003 0.000 0.760 43 A CB -2.018 16.981 19.000 -0.002 0.000 1.031 43 A HN 1.435 nan 8.150 nan 0.000 0.503 44 A N 0.420 123.238 122.820 -0.003 0.000 2.409 44 A HA 0.597 4.891 4.320 -0.043 0.000 0.262 44 A C 0.713 178.279 177.584 -0.029 0.000 1.113 44 A CA -0.227 51.798 52.037 -0.020 0.000 0.790 44 A CB 0.231 19.212 19.000 -0.032 0.000 1.046 44 A HN 0.673 nan 8.150 nan 0.000 0.496 45 R N 2.612 123.096 120.500 -0.027 0.000 2.404 45 R HA 0.371 4.686 4.340 -0.043 0.000 0.291 45 R C -2.585 173.707 176.300 -0.014 0.000 1.025 45 R CA -1.574 54.520 56.100 -0.010 0.000 0.991 45 R CB 0.279 30.581 30.300 0.005 0.000 1.053 45 R HN 0.457 nan 8.270 nan 0.000 0.479 46 P HA -0.012 nan 4.420 nan 0.000 0.266 46 P C -0.682 176.652 177.300 0.057 0.000 1.193 46 P CA 0.423 63.574 63.100 0.085 0.000 0.770 46 P CB 0.635 32.445 31.700 0.183 0.000 0.836 47 T N 2.401 116.983 114.554 0.048 0.000 2.876 47 T HA 0.448 4.772 4.350 -0.043 0.000 0.289 47 T C -0.973 173.800 174.700 0.121 0.000 1.014 47 T CA -0.273 61.889 62.100 0.102 0.000 0.986 47 T CB 0.482 69.447 68.868 0.162 0.000 1.021 47 T HN 0.144 nan 8.240 nan 0.000 0.458 48 F N 3.542 123.496 119.950 0.008 0.000 2.394 48 F HA 0.544 5.049 4.527 -0.037 0.000 0.340 48 F C 0.071 175.866 175.800 -0.009 0.000 1.105 48 F CA -0.582 57.418 58.000 0.001 0.000 1.124 48 F CB 0.421 39.425 39.000 0.006 0.000 1.145 48 F HN 0.495 nan 8.300 nan 0.000 0.505 49 L N 4.064 124.763 121.223 -0.874 0.000 2.670 49 L HA 0.367 4.681 4.340 -0.043 0.000 0.177 49 L C -0.491 175.856 176.870 -0.870 0.000 1.181 49 L CA -0.072 54.358 54.840 -0.683 0.000 0.856 49 L CB -0.055 41.819 42.059 -0.308 0.000 1.205 49 L HN 0.444 nan 8.230 nan 0.000 0.506 50 L N -1.518 119.219 121.223 -0.808 0.000 2.393 50 L HA 0.388 4.702 4.340 -0.043 0.000 0.260 50 L C -1.647 175.189 176.870 -0.057 0.000 1.002 50 L CA -0.688 53.956 54.840 -0.327 0.000 0.818 50 L CB 2.706 44.752 42.059 -0.021 0.000 1.369 50 L HN -0.088 nan 8.230 nan 0.000 0.412 51 Y N 2.723 123.135 120.300 0.186 0.000 2.345 51 Y HA 0.650 5.175 4.550 -0.042 0.000 0.331 51 Y C -1.285 174.737 175.900 0.204 0.000 0.959 51 Y CA -0.608 57.656 58.100 0.272 0.000 1.204 51 Y CB 0.952 39.627 38.460 0.358 0.000 1.135 51 Y HN 0.340 nan 8.280 nan 0.000 0.477 52 L N 6.307 127.309 121.223 -0.368 0.000 2.334 52 L HA 0.811 5.126 4.340 -0.043 0.000 0.275 52 L C -0.055 176.663 176.870 -0.254 0.000 1.036 52 L CA -0.453 54.313 54.840 -0.123 0.000 0.807 52 L CB 1.743 43.992 42.059 0.316 0.000 1.231 52 L HN 0.867 nan 8.230 nan 0.000 0.438 53 S N 0.566 116.271 115.700 0.007 0.000 2.764 53 S HA 0.114 4.558 4.470 -0.043 0.000 0.289 53 S C 0.057 174.702 174.600 0.076 0.000 1.235 53 S CA -0.810 57.429 58.200 0.066 0.000 1.081 53 S CB 1.219 64.420 63.200 0.002 0.000 1.319 53 S HN 0.532 nan 8.310 nan 0.000 0.492 54 Q N 0.720 120.568 119.800 0.079 0.000 2.137 54 Q HA 0.117 4.432 4.340 -0.043 0.000 0.198 54 Q C 1.263 177.302 176.000 0.066 0.000 0.960 54 Q CA 1.380 57.217 55.803 0.058 0.000 0.847 54 Q CB -0.327 28.444 28.738 0.055 0.000 0.915 54 Q HN 0.550 nan 8.270 nan 0.000 0.448 55 N N 1.380 120.137 118.700 0.095 0.000 2.024 55 N HA -0.100 4.615 4.740 -0.043 0.000 0.189 55 N C 0.126 175.691 175.510 0.091 0.000 1.095 55 N CA 1.375 54.484 53.050 0.099 0.000 0.890 55 N CB -0.033 38.536 38.487 0.138 0.000 1.050 55 N HN 0.166 nan 8.380 nan 0.000 0.429 56 K N -0.856 119.615 120.400 0.118 0.000 2.512 56 K HA 0.588 4.882 4.320 -0.043 0.000 0.263 56 K C -3.096 173.587 176.600 0.138 0.000 0.966 56 K CA -1.724 54.627 56.287 0.106 0.000 0.851 56 K CB 1.888 34.445 32.500 0.096 0.000 1.395 56 K HN -0.113 nan 8.250 nan 0.000 0.440 57 P HA 0.183 nan 4.420 nan 0.000 0.282 57 P C -1.435 175.969 177.300 0.173 0.000 1.274 57 P CA -0.409 62.774 63.100 0.137 0.000 0.770 57 P CB 0.755 32.514 31.700 0.099 0.000 0.867 58 K N 3.128 123.686 120.400 0.264 0.000 2.316 58 K HA 0.663 4.957 4.320 -0.043 0.000 0.267 58 K C -0.710 176.083 176.600 0.322 0.000 1.025 58 K CA -0.580 55.875 56.287 0.280 0.000 0.896 58 K CB 0.421 33.114 32.500 0.322 0.000 1.124 58 K HN 0.427 nan 8.250 nan 0.000 0.451 59 A N 2.827 125.777 122.820 0.216 0.000 2.269 59 A HA 0.808 5.102 4.320 -0.043 0.000 0.319 59 A C -0.332 177.409 177.584 0.263 0.000 1.110 59 A CA -0.408 51.732 52.037 0.172 0.000 0.847 59 A CB 0.741 19.774 19.000 0.055 0.000 1.161 59 A HN 0.843 nan 8.150 nan 0.000 0.497 60 A N 0.320 123.286 122.820 0.244 0.000 2.386 60 A HA 0.474 4.768 4.320 -0.043 0.000 0.246 60 A C 0.153 177.795 177.584 0.097 0.000 1.089 60 A CA -0.151 52.048 52.037 0.269 0.000 0.790 60 A CB -0.207 18.946 19.000 0.255 0.000 1.042 60 A HN 0.817 nan 8.150 nan 0.000 0.497 61 E N -0.240 120.005 120.200 0.074 0.000 2.376 61 E HA 0.408 4.732 4.350 -0.043 0.000 0.266 61 E C 1.089 177.694 176.600 0.010 0.000 1.009 61 E CA 1.501 57.921 56.400 0.032 0.000 0.902 61 E CB 0.433 30.146 29.700 0.022 0.000 0.972 61 E HN 1.304 nan 8.360 nan 0.000 0.439 62 G N 2.931 111.731 108.800 -0.000 0.000 2.159 62 G HA2 -0.290 3.644 3.960 -0.043 0.000 0.256 62 G HA3 -0.290 3.644 3.960 -0.043 0.000 0.256 62 G C -0.139 174.735 174.900 -0.044 0.000 0.977 62 G CA 0.034 45.126 45.100 -0.014 0.000 0.652 62 G HN 0.437 nan 8.290 nan 0.000 0.531 63 L N 1.990 123.173 121.223 -0.067 0.000 2.325 63 L HA 0.460 4.774 4.340 -0.043 0.000 0.284 63 L C 0.518 177.353 176.870 -0.058 0.000 1.089 63 L CA -0.748 53.998 54.840 -0.157 0.000 0.836 63 L CB 0.860 42.782 42.059 -0.228 0.000 1.184 63 L HN 0.171 nan 8.230 nan 0.000 0.444 64 D N 3.188 123.591 120.400 0.005 0.000 2.483 64 D HA -0.110 4.505 4.640 -0.043 0.000 0.261 64 D C 1.207 177.598 176.300 0.151 0.000 1.318 64 D CA 0.645 54.705 54.000 0.100 0.000 1.201 64 D CB 0.557 41.454 40.800 0.162 0.000 1.127 64 D HN 0.766 nan 8.370 nan 0.000 0.519 65 T N 0.299 114.901 114.554 0.081 0.000 3.098 65 T HA -0.197 4.127 4.350 -0.043 0.000 0.266 65 T C 1.489 176.228 174.700 0.065 0.000 1.145 65 T CA 0.681 62.830 62.100 0.082 0.000 1.092 65 T CB 0.157 69.055 68.868 0.050 0.000 0.908 65 T HN 0.139 nan 8.240 nan 0.000 0.526 66 Q N 0.415 120.248 119.800 0.054 0.000 2.389 66 Q HA 0.250 4.565 4.340 -0.043 0.000 0.204 66 Q C 2.310 178.310 176.000 0.000 0.000 0.944 66 Q CA 0.843 56.659 55.803 0.022 0.000 0.908 66 Q CB 0.082 28.829 28.738 0.015 0.000 1.002 66 Q HN 0.531 nan 8.270 nan 0.000 0.493 67 R N -2.038 118.474 120.500 0.020 0.000 2.194 67 R HA 0.204 4.518 4.340 -0.043 0.000 0.194 67 R C -0.347 175.843 176.300 -0.182 0.000 0.985 67 R CA 0.022 56.069 56.100 -0.089 0.000 1.104 67 R CB 0.535 30.770 30.300 -0.109 0.000 1.092 67 R HN 0.070 nan 8.270 nan 0.000 0.555 68 F N 1.534 121.418 119.950 -0.110 0.000 2.404 68 F HA 0.229 4.733 4.527 -0.039 0.000 0.345 68 F C 0.535 176.265 175.800 -0.117 0.000 1.110 68 F CA -0.157 57.758 58.000 -0.143 0.000 1.130 68 F CB 1.623 40.540 39.000 -0.139 0.000 1.129 68 F HN -0.066 nan 8.300 nan 0.000 0.500 69 S N 1.718 117.428 115.700 0.017 0.000 2.565 69 S HA 0.939 5.383 4.470 -0.043 0.000 0.269 69 S C -0.846 173.726 174.600 -0.047 0.000 1.153 69 S CA -0.633 57.565 58.200 -0.004 0.000 0.835 69 S CB 1.772 64.956 63.200 -0.026 0.000 1.122 69 S HN 1.002 nan 8.310 nan 0.000 0.462 70 G N 0.493 109.291 108.800 -0.004 0.000 2.690 70 G HA2 0.712 4.646 3.960 -0.043 0.000 0.291 70 G HA3 0.712 4.646 3.960 -0.043 0.000 0.291 70 G C -1.990 172.940 174.900 0.050 0.000 1.403 70 G CA -0.917 44.193 45.100 0.016 0.000 0.864 70 G HN 0.742 nan 8.290 nan 0.000 0.480 71 K N -0.253 120.188 120.400 0.067 0.000 2.477 71 K HA 0.523 4.817 4.320 -0.043 0.000 0.255 71 K C -0.885 175.726 176.600 0.019 0.000 0.952 71 K CA -0.959 55.349 56.287 0.035 0.000 0.826 71 K CB 3.235 35.734 32.500 -0.003 0.000 1.331 71 K HN 0.476 nan 8.250 nan 0.000 0.437 72 R N 3.633 124.084 120.500 -0.081 0.000 2.310 72 R HA 0.305 4.619 4.340 -0.043 0.000 0.316 72 R C -1.177 174.940 176.300 -0.304 0.000 1.004 72 R CA -0.428 55.466 56.100 -0.342 0.000 0.900 72 R CB 0.228 30.343 30.300 -0.308 0.000 1.152 72 R HN 0.530 nan 8.270 nan 0.000 0.513 73 L N 6.045 127.085 121.223 -0.305 0.000 2.360 73 L HA 0.419 4.734 4.340 -0.043 0.000 0.265 73 L C 1.024 177.768 176.870 -0.211 0.000 1.066 73 L CA -0.268 54.459 54.840 -0.188 0.000 0.929 73 L CB 0.881 42.877 42.059 -0.104 0.000 1.306 73 L HN 1.086 nan 8.230 nan 0.000 0.434 74 G N 3.035 111.709 108.800 -0.211 0.000 2.559 74 G HA2 -0.361 3.573 3.960 -0.043 0.000 0.282 74 G HA3 -0.361 3.573 3.960 -0.043 0.000 0.282 74 G C 0.468 175.239 174.900 -0.215 0.000 1.177 74 G CA 0.443 45.447 45.100 -0.160 0.000 0.960 74 G HN 0.770 nan 8.290 nan 0.000 0.540 75 D N 0.817 121.144 120.400 -0.122 0.000 2.363 75 D HA 0.258 4.872 4.640 -0.043 0.000 0.214 75 D C 0.589 176.907 176.300 0.030 0.000 1.093 75 D CA 1.050 55.037 54.000 -0.022 0.000 0.837 75 D CB 0.063 40.880 40.800 0.028 0.000 0.948 75 D HN 0.448 nan 8.370 nan 0.000 0.507 76 T N 0.882 115.359 114.554 -0.127 0.000 2.786 76 T HA 0.423 4.747 4.350 -0.043 0.000 0.283 76 T C -0.789 173.835 174.700 -0.127 0.000 0.992 76 T CA -0.525 61.587 62.100 0.020 0.000 0.954 76 T CB 0.753 69.646 68.868 0.042 0.000 0.934 76 T HN -0.117 nan 8.240 nan 0.000 0.440 77 F N 2.057 122.096 119.950 0.149 0.000 2.427 77 F HA 0.571 5.070 4.527 -0.047 0.000 0.346 77 F C 0.147 176.170 175.800 0.372 0.000 1.120 77 F CA -1.153 56.978 58.000 0.218 0.000 1.033 77 F CB 1.181 40.294 39.000 0.189 0.000 1.126 77 F HN 0.185 nan 8.300 nan 0.000 0.462 78 V N 4.818 124.949 119.914 0.361 0.000 2.483 78 V HA 0.461 4.555 4.120 -0.043 0.000 0.295 78 V C -0.623 175.474 176.094 0.006 0.000 1.035 78 V CA -0.783 61.634 62.300 0.195 0.000 0.896 78 V CB 1.787 33.645 31.823 0.057 0.000 0.986 78 V HN 0.578 nan 8.190 nan 0.000 0.447 79 L N 4.415 125.423 121.223 -0.359 0.000 2.322 79 L HA 0.771 5.085 4.340 -0.043 0.000 0.281 79 L C -0.074 176.490 176.870 -0.510 0.000 1.014 79 L CA 0.538 54.958 54.840 -0.700 0.000 0.815 79 L CB 2.090 43.167 42.059 -1.636 0.000 1.247 79 L HN 0.729 nan 8.230 nan 0.000 0.421 80 T N 6.145 120.469 114.554 -0.382 0.000 2.812 80 T HA 0.557 4.881 4.350 -0.043 0.000 0.282 80 T C -1.251 173.194 174.700 -0.426 0.000 0.990 80 T CA -0.200 61.691 62.100 -0.348 0.000 0.960 80 T CB 1.220 69.959 68.868 -0.215 0.000 0.948 80 T HN 0.485 nan 8.240 nan 0.000 0.438 81 L N 4.393 125.293 121.223 -0.538 0.000 2.345 81 L HA 0.537 4.851 4.340 -0.043 0.000 0.274 81 L C -0.159 176.426 176.870 -0.476 0.000 0.999 81 L CA -0.468 53.959 54.840 -0.688 0.000 0.849 81 L CB 0.736 42.249 42.059 -0.911 0.000 1.220 81 L HN 0.489 nan 8.230 nan 0.000 0.422 82 R N 2.977 123.252 120.500 -0.375 0.000 2.490 82 R HA 0.260 4.574 4.340 -0.043 0.000 0.278 82 R C -0.353 175.834 176.300 -0.188 0.000 1.069 82 R CA -0.421 55.544 56.100 -0.225 0.000 1.080 82 R CB 0.448 30.654 30.300 -0.156 0.000 1.030 82 R HN 0.740 nan 8.270 nan 0.000 0.491 83 D N 1.816 122.155 120.400 -0.101 0.000 2.812 83 D HA -0.238 4.376 4.640 -0.043 0.000 0.237 83 D C -0.928 175.355 176.300 -0.028 0.000 1.162 83 D CA 0.293 54.261 54.000 -0.053 0.000 0.740 83 D CB -0.900 39.863 40.800 -0.063 0.000 1.000 83 D HN 0.362 nan 8.370 nan 0.000 0.416 84 F N 1.948 121.790 119.950 -0.180 0.000 2.593 84 F HA 0.150 4.648 4.527 -0.048 0.000 0.393 84 F C 0.952 176.684 175.800 -0.114 0.000 1.037 84 F CA 0.488 58.375 58.000 -0.190 0.000 1.195 84 F CB 0.268 39.174 39.000 -0.156 0.000 1.034 84 F HN 0.154 nan 8.300 nan 0.000 0.552 85 R N 4.233 124.432 120.500 -0.501 0.000 2.856 85 R HA 0.195 4.510 4.340 -0.043 0.000 0.258 85 R C 1.064 176.932 176.300 -0.720 0.000 1.066 85 R CA -0.842 54.973 56.100 -0.475 0.000 1.045 85 R CB 1.131 31.292 30.300 -0.232 0.000 1.178 85 R HN 0.718 nan 8.270 nan 0.000 0.499 86 Q N 1.241 120.780 119.800 -0.435 0.000 2.226 86 Q HA -0.210 4.104 4.340 -0.043 0.000 0.204 86 Q C 1.383 177.243 176.000 -0.232 0.000 0.975 86 Q CA 1.917 57.518 55.803 -0.338 0.000 0.866 86 Q CB 0.232 28.874 28.738 -0.159 0.000 0.915 86 Q HN 0.625 nan 8.270 nan 0.000 0.440 87 E N -0.914 119.182 120.200 -0.172 0.000 2.338 87 E HA -0.176 4.148 4.350 -0.043 0.000 0.197 87 E C 0.810 177.394 176.600 -0.028 0.000 1.007 87 E CA 1.261 57.626 56.400 -0.058 0.000 0.849 87 E CB -0.180 29.501 29.700 -0.032 0.000 0.774 87 E HN 0.452 nan 8.360 nan 0.000 0.506 88 N N 0.739 119.350 118.700 -0.148 0.000 2.422 88 N HA -0.002 4.713 4.740 -0.043 0.000 0.181 88 N C -0.185 175.456 175.510 0.219 0.000 1.080 88 N CA -0.096 52.933 53.050 -0.035 0.000 0.893 88 N CB 0.225 38.737 38.487 0.041 0.000 0.973 88 N HN 0.185 nan 8.380 nan 0.000 0.456 89 E N 0.445 120.668 120.200 0.038 0.000 2.481 89 E HA 0.217 4.541 4.350 -0.043 0.000 0.263 89 E C 0.568 177.059 176.600 -0.181 0.000 0.992 89 E CA 0.367 56.726 56.400 -0.067 0.000 0.938 89 E CB 0.623 30.225 29.700 -0.164 0.000 0.933 89 E HN 0.376 nan 8.360 nan 0.000 0.453 90 G N 1.942 110.314 108.800 -0.713 0.000 2.373 90 G HA2 0.029 3.963 3.960 -0.043 0.000 0.250 90 G HA3 0.029 3.963 3.960 -0.043 0.000 0.250 90 G C -1.982 172.430 174.900 -0.813 0.000 1.304 90 G CA -0.949 43.734 45.100 -0.695 0.000 0.948 90 G HN 0.388 nan 8.290 nan 0.000 0.474 91 Y N 0.339 120.494 120.300 -0.241 0.000 2.326 91 Y HA 0.692 5.217 4.550 -0.041 0.000 0.331 91 Y C -0.699 175.044 175.900 -0.261 0.000 0.962 91 Y CA -0.780 57.164 58.100 -0.259 0.000 1.167 91 Y CB 1.595 39.620 38.460 -0.724 0.000 1.148 91 Y HN 0.492 nan 8.280 nan 0.000 0.463 92 Y N 4.235 124.667 120.300 0.220 0.000 2.352 92 Y HA 0.644 5.171 4.550 -0.037 0.000 0.326 92 Y C -0.206 176.053 175.900 0.598 0.000 1.166 92 Y CA -1.321 57.035 58.100 0.425 0.000 1.182 92 Y CB 1.102 39.751 38.460 0.315 0.000 1.216 92 Y HN 0.500 nan 8.280 nan 0.000 0.474 93 F N -1.510 118.653 119.950 0.355 0.000 2.817 93 F HA 0.741 5.244 4.527 -0.041 0.000 0.317 93 F C -1.672 174.016 175.800 -0.186 0.000 1.168 93 F CA -1.995 56.076 58.000 0.119 0.000 0.911 93 F CB 0.205 39.322 39.000 0.195 0.000 1.337 93 F HN 0.407 nan 8.300 nan 0.000 0.464 94 c N 0.761 119.115 118.600 -0.410 0.000 2.529 94 c HA 0.864 5.408 4.570 -0.043 0.000 0.329 94 c C -0.078 173.733 174.090 -0.463 0.000 1.194 94 c CA -0.476 55.419 56.329 -0.724 0.000 1.779 94 c CB 1.464 43.352 42.510 -1.037 0.000 2.322 94 c HN 0.865 nan 8.230 nan 0.000 0.500 95 S N 0.599 116.100 115.700 -0.332 0.000 2.542 95 S HA 0.913 5.357 4.470 -0.043 0.000 0.293 95 S C -0.981 173.584 174.600 -0.058 0.000 1.089 95 S CA -0.175 57.935 58.200 -0.150 0.000 0.961 95 S CB 1.399 64.583 63.200 -0.027 0.000 1.062 95 S HN 1.315 nan 8.310 nan 0.000 0.483 96 A N 3.240 126.104 122.820 0.074 0.000 2.577 96 A HA 0.646 4.940 4.320 -0.043 0.000 0.297 96 A C -1.847 175.823 177.584 0.144 0.000 1.060 96 A CA -0.674 51.438 52.037 0.126 0.000 0.697 96 A CB 0.815 19.936 19.000 0.202 0.000 1.281 96 A HN 0.745 nan 8.150 nan 0.000 0.402 97 L N 1.003 122.287 121.223 0.102 0.000 2.325 97 L HA 0.789 5.104 4.340 -0.043 0.000 0.278 97 L C 0.473 177.409 176.870 0.110 0.000 1.023 97 L CA -0.653 54.252 54.840 0.108 0.000 0.811 97 L CB 2.047 44.139 42.059 0.055 0.000 1.249 97 L HN 0.623 nan 8.230 nan 0.000 0.431 98 S N 2.950 118.749 115.700 0.167 0.000 2.539 98 S HA 0.305 4.749 4.470 -0.043 0.000 0.235 98 S C -0.537 174.124 174.600 0.102 0.000 1.326 98 S CA -0.539 57.729 58.200 0.113 0.000 1.183 98 S CB -0.254 63.010 63.200 0.106 0.000 1.073 98 S HN 0.738 nan 8.310 nan 0.000 0.480 99 N N 2.961 121.694 118.700 0.055 0.000 2.608 99 N HA -0.162 4.553 4.740 -0.043 0.000 0.273 99 N C 0.478 176.004 175.510 0.026 0.000 1.133 99 N CA 1.152 54.223 53.050 0.035 0.000 0.726 99 N CB -1.370 37.135 38.487 0.031 0.000 0.890 99 N HN 0.807 nan 8.380 nan 0.000 0.548 100 S N -2.590 113.118 115.700 0.014 0.000 2.524 100 S HA -0.237 4.207 4.470 -0.043 0.000 0.249 100 S C 0.514 175.097 174.600 -0.029 0.000 1.261 100 S CA 1.176 59.372 58.200 -0.008 0.000 1.551 100 S CB -0.509 62.685 63.200 -0.011 0.000 1.976 100 S HN 0.583 nan 8.310 nan 0.000 0.639 101 I N 1.756 122.316 120.570 -0.017 0.000 2.342 101 I HA 0.441 4.586 4.170 -0.043 0.000 0.291 101 I C 0.328 176.347 176.117 -0.164 0.000 1.010 101 I CA 0.036 61.266 61.300 -0.117 0.000 1.308 101 I CB 0.863 38.788 38.000 -0.125 0.000 1.400 101 I HN 0.358 nan 8.210 nan 0.000 0.488 102 M N 6.829 126.243 119.600 -0.311 0.000 2.300 102 M HA 0.406 4.860 4.480 -0.043 0.000 0.348 102 M C -1.638 174.317 176.300 -0.575 0.000 1.151 102 M CA -0.367 54.734 55.300 -0.332 0.000 1.046 102 M CB 1.233 33.622 32.600 -0.352 0.000 1.647 102 M HN 0.376 nan 8.290 nan 0.000 0.451 103 Y N 3.145 123.291 120.300 -0.256 0.000 2.446 103 Y HA 0.557 5.081 4.550 -0.044 0.000 0.345 103 Y C -1.092 174.720 175.900 -0.147 0.000 0.984 103 Y CA -0.695 57.351 58.100 -0.090 0.000 1.058 103 Y CB 1.537 40.069 38.460 0.120 0.000 1.220 103 Y HN 0.476 nan 8.280 nan 0.000 0.455 104 F N 0.788 120.937 119.950 0.332 0.000 2.480 104 F HA 0.512 5.012 4.527 -0.045 0.000 0.329 104 F C 0.511 176.308 175.800 -0.004 0.000 1.091 104 F CA -1.004 57.081 58.000 0.141 0.000 0.972 104 F CB 1.820 40.940 39.000 0.200 0.000 1.150 104 F HN 0.484 nan 8.300 nan 0.000 0.467 105 S N 0.792 116.368 115.700 -0.206 0.000 2.661 105 S HA 0.371 4.815 4.470 -0.043 0.000 0.265 105 S C -0.247 174.433 174.600 0.133 0.000 1.225 105 S CA -0.626 57.424 58.200 -0.250 0.000 0.986 105 S CB 0.259 63.110 63.200 -0.582 0.000 1.008 105 S HN 0.678 nan 8.310 nan 0.000 0.565 106 H N -0.868 118.309 119.070 0.178 0.000 2.679 106 H HA 0.298 4.827 4.556 -0.044 0.000 0.369 106 H C -0.451 175.090 175.328 0.354 0.000 1.178 106 H CA -0.439 55.717 56.048 0.180 0.000 1.419 106 H CB 0.284 30.148 29.762 0.170 0.000 1.458 106 H HN 0.346 nan 8.280 nan 0.000 0.605 107 F N 1.194 121.265 119.950 0.201 0.000 2.429 107 F HA 0.105 4.608 4.527 -0.040 0.000 0.348 107 F C 0.058 176.059 175.800 0.336 0.000 1.109 107 F CA -0.599 57.529 58.000 0.212 0.000 1.232 107 F CB 0.737 39.789 39.000 0.087 0.000 1.157 107 F HN 0.154 nan 8.300 nan 0.000 0.564 108 V N 6.133 126.376 119.914 0.549 0.000 2.293 108 V HA 0.267 4.361 4.120 -0.043 0.000 0.275 108 V C -2.264 174.109 176.094 0.464 0.000 1.021 108 V CA -1.983 60.598 62.300 0.468 0.000 0.815 108 V CB 1.242 33.321 31.823 0.426 0.000 1.025 108 V HN 0.518 nan 8.190 nan 0.000 0.448 109 P HA 0.175 nan 4.420 nan 0.000 0.271 109 P C -0.591 176.947 177.300 0.396 0.000 1.226 109 P CA 0.091 63.483 63.100 0.487 0.000 0.765 109 P CB 0.816 32.893 31.700 0.628 0.000 0.835 110 V N 5.718 125.694 119.914 0.103 0.000 2.289 110 V HA 0.392 4.487 4.120 -0.043 0.000 0.272 110 V C -0.398 175.619 176.094 -0.128 0.000 1.026 110 V CA -0.127 62.154 62.300 -0.032 0.000 0.807 110 V CB -0.545 31.025 31.823 -0.421 0.000 1.044 110 V HN 0.415 nan 8.190 nan 0.000 0.443 111 F N 2.811 122.940 119.950 0.297 0.000 2.598 111 F HA 0.651 5.155 4.527 -0.039 0.000 0.327 111 F C 0.194 176.230 175.800 0.395 0.000 1.057 111 F CA -0.948 57.247 58.000 0.325 0.000 0.957 111 F CB 1.746 40.857 39.000 0.185 0.000 1.278 111 F HN 0.159 nan 8.300 nan 0.000 0.484 112 L N 3.334 124.901 121.223 0.573 0.000 2.418 112 L HA 0.352 4.666 4.340 -0.043 0.000 0.265 112 L C -2.005 175.034 176.870 0.282 0.000 1.143 112 L CA -1.728 53.367 54.840 0.423 0.000 0.809 112 L CB 0.370 42.604 42.059 0.293 0.000 1.124 112 L HN 0.332 nan 8.230 nan 0.000 0.456 113 P HA 0.112 nan 4.420 nan 0.000 0.272 113 P C -1.250 176.107 177.300 0.094 0.000 1.223 113 P CA -0.422 62.745 63.100 0.112 0.000 0.784 113 P CB 0.960 32.700 31.700 0.067 0.000 0.923 114 A N 2.965 125.824 122.820 0.065 0.000 2.276 114 A HA 0.299 4.594 4.320 -0.043 0.000 0.316 114 A C 0.286 177.889 177.584 0.032 0.000 1.229 114 A CA -0.766 51.300 52.037 0.048 0.000 0.851 114 A CB 0.215 19.234 19.000 0.031 0.000 1.165 114 A HN 0.428 nan 8.150 nan 0.000 0.513 115 K N 3.453 123.871 120.400 0.030 0.000 2.451 115 K HA 0.097 4.391 4.320 -0.043 0.000 0.280 115 K C -1.143 175.465 176.600 0.014 0.000 1.020 115 K CA -0.947 55.352 56.287 0.021 0.000 1.008 115 K CB 0.789 33.301 32.500 0.020 0.000 0.917 115 K HN 0.564 nan 8.250 nan 0.000 0.478 116 P HA -0.161 nan 4.420 nan 0.000 0.220 116 P C 0.531 177.834 177.300 0.006 0.000 1.144 116 P CA 1.178 64.281 63.100 0.006 0.000 0.800 116 P CB -0.032 31.669 31.700 0.003 0.000 0.772 117 T N 0.000 114.558 114.554 0.007 0.000 3.816 117 T HA 0.000 4.324 4.350 -0.043 0.000 0.228 117 T CA 0.000 62.104 62.100 0.007 0.000 1.349 117 T CB 0.000 68.872 68.868 0.007 0.000 0.612 117 T HN 0.000 nan 8.240 nan 0.000 0.658