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 2dyy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKEVIFTENA PKPIGPYSQA IKAGNFLFIA GQIPIDPKTG EIVKGDIKDQ DATA SEQUENCE TRQVLENIKA ILEAAGYSLN DVIKVTVYLK DXXXXXXXNE VYAEYFGESK DATA SEQUENCE PARVAVEVSR LPKDVLIEIE AIAYKE 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 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.342 55.300 0.071 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 K N 3.595 124.042 120.400 0.078 0.000 2.358 2 K HA 0.499 4.819 4.320 0.000 0.000 0.260 2 K C -1.829 174.817 176.600 0.077 0.000 0.956 2 K CA -0.053 56.286 56.287 0.086 0.000 0.834 2 K CB 1.683 34.224 32.500 0.068 0.000 1.102 2 K HN 0.856 nan 8.250 nan 0.000 0.431 3 E N 3.533 123.788 120.200 0.091 0.000 2.278 3 E HA 0.182 4.532 4.350 0.000 0.000 0.272 3 E C -1.051 175.604 176.600 0.092 0.000 0.890 3 E CA -0.873 55.577 56.400 0.083 0.000 0.770 3 E CB 1.791 31.541 29.700 0.083 0.000 1.212 3 E HN 0.369 nan 8.360 nan 0.000 0.415 4 V N 2.894 122.858 119.914 0.084 0.000 2.583 4 V HA 0.453 4.573 4.120 0.000 0.000 0.287 4 V C -0.341 175.824 176.094 0.119 0.000 1.051 4 V CA -0.367 61.992 62.300 0.098 0.000 1.010 4 V CB 0.636 32.510 31.823 0.085 0.000 0.988 4 V HN 0.587 nan 8.190 nan 0.000 0.478 5 I N 6.261 126.909 120.570 0.130 0.000 2.428 5 I HA 0.619 4.789 4.170 0.000 0.000 0.296 5 I C -0.338 175.909 176.117 0.218 0.000 0.985 5 I CA 0.003 61.386 61.300 0.139 0.000 1.260 5 I CB 1.394 39.442 38.000 0.080 0.000 1.389 5 I HN 0.778 nan 8.210 nan 0.000 0.484 6 F N 4.442 124.414 119.950 0.036 0.000 2.591 6 F HA 0.686 5.213 4.527 0.000 0.000 0.309 6 F C -0.637 175.182 175.800 0.031 0.000 1.098 6 F CA -0.256 57.764 58.000 0.033 0.000 0.937 6 F CB 1.978 40.996 39.000 0.030 0.000 1.250 6 F HN 0.391 nan 8.300 nan 0.000 0.447 7 T N 4.188 118.115 114.554 -1.044 0.000 3.105 7 T HA 0.179 4.529 4.350 0.000 0.000 0.321 7 T C 0.155 174.340 174.700 -0.859 0.000 1.135 7 T CA -0.409 61.267 62.100 -0.707 0.000 1.053 7 T CB 1.534 70.225 68.868 -0.294 0.000 1.133 7 T HN 0.909 nan 8.240 nan 0.000 0.463 8 E N 2.556 122.451 120.200 -0.507 0.000 2.338 8 E HA -0.087 4.263 4.350 0.000 0.000 0.197 8 E C 1.037 177.536 176.600 -0.168 0.000 1.007 8 E CA 0.676 56.921 56.400 -0.259 0.000 0.849 8 E CB 0.154 29.818 29.700 -0.061 0.000 0.774 8 E HN 0.540 nan 8.360 nan 0.000 0.506 9 N N 0.335 118.936 118.700 -0.166 0.000 2.550 9 N HA -0.029 4.711 4.740 0.000 0.000 0.186 9 N C 0.120 175.574 175.510 -0.093 0.000 1.110 9 N CA 0.611 53.602 53.050 -0.098 0.000 0.912 9 N CB 0.390 38.833 38.487 -0.074 0.000 0.968 9 N HN 0.074 nan 8.380 nan 0.000 0.448 10 A N 1.021 123.758 122.820 -0.137 0.000 2.350 10 A HA 0.649 4.969 4.320 0.000 0.000 0.318 10 A C -2.573 174.967 177.584 -0.075 0.000 1.132 10 A CA -1.665 50.315 52.037 -0.095 0.000 0.811 10 A CB 0.765 19.704 19.000 -0.102 0.000 1.313 10 A HN -0.166 nan 8.150 nan 0.000 0.454 11 P HA 0.119 nan 4.420 nan 0.000 0.264 11 P C -0.561 176.760 177.300 0.035 0.000 1.193 11 P CA 0.049 63.151 63.100 0.002 0.000 0.763 11 P CB 0.333 32.039 31.700 0.010 0.000 0.810 12 K N 6.626 127.068 120.400 0.070 0.000 2.524 12 K HA 0.040 4.360 4.320 0.000 0.000 0.279 12 K C -2.054 174.638 176.600 0.152 0.000 0.993 12 K CA -1.011 55.370 56.287 0.157 0.000 1.030 12 K CB -0.697 31.890 32.500 0.145 0.000 0.891 12 K HN 0.319 nan 8.250 nan 0.000 0.488 13 P HA 0.135 nan 4.420 nan 0.000 0.281 13 P C -0.608 176.773 177.300 0.135 0.000 1.286 13 P CA -0.213 62.992 63.100 0.175 0.000 0.772 13 P CB 0.069 31.897 31.700 0.215 0.000 0.862 14 I N 0.650 121.296 120.570 0.128 0.000 2.304 14 I HA 0.732 4.902 4.170 0.000 0.000 0.291 14 I C 0.621 176.815 176.117 0.129 0.000 1.018 14 I CA -0.386 60.975 61.300 0.102 0.000 1.260 14 I CB 0.755 38.804 38.000 0.082 0.000 1.390 14 I HN 0.632 nan 8.210 nan 0.000 0.475 15 G N 6.743 115.572 108.800 0.049 0.000 2.500 15 G HA2 -0.114 3.846 3.960 0.000 0.000 0.209 15 G HA3 -0.114 3.846 3.960 0.000 0.000 0.209 15 G C -2.757 172.028 174.900 -0.192 0.000 1.283 15 G CA -0.467 44.614 45.100 -0.032 0.000 0.960 15 G HN 0.694 nan 8.290 nan 0.000 0.528 16 P HA 0.478 nan 4.420 nan 0.000 0.212 16 P C -1.293 175.486 177.300 -0.868 0.000 1.816 16 P CA 0.226 62.972 63.100 -0.589 0.000 0.944 16 P CB -0.547 30.832 31.700 -0.535 0.000 1.896 17 Y N -1.541 118.767 120.300 0.012 0.000 2.644 17 Y HA 0.513 5.064 4.550 0.000 0.000 0.338 17 Y C 0.572 176.498 175.900 0.043 0.000 1.119 17 Y CA -0.988 57.126 58.100 0.022 0.000 1.060 17 Y CB 1.514 39.987 38.460 0.021 0.000 1.294 17 Y HN -0.136 nan 8.280 nan 0.000 0.472 18 S N -0.297 115.547 115.700 0.240 0.000 2.638 18 S HA 0.285 4.755 4.470 0.000 0.000 0.302 18 S C 0.358 175.059 174.600 0.169 0.000 1.096 18 S CA -0.864 57.447 58.200 0.184 0.000 0.953 18 S CB 1.796 65.086 63.200 0.150 0.000 1.107 18 S HN 0.713 nan 8.310 nan 0.000 0.503 19 Q N 0.319 120.218 119.800 0.165 0.000 2.230 19 Q HA 0.290 4.630 4.340 0.000 0.000 0.202 19 Q C 0.309 176.361 176.000 0.088 0.000 0.963 19 Q CA 0.725 56.593 55.803 0.107 0.000 0.866 19 Q CB 0.107 28.889 28.738 0.074 0.000 0.931 19 Q HN 0.673 nan 8.270 nan 0.000 0.452 20 A N -0.086 122.798 122.820 0.105 0.000 2.590 20 A HA 0.568 4.888 4.320 0.000 0.000 0.294 20 A C -1.886 175.768 177.584 0.117 0.000 1.046 20 A CA -0.765 51.331 52.037 0.098 0.000 0.684 20 A CB 0.981 20.009 19.000 0.046 0.000 1.279 20 A HN 0.067 nan 8.150 nan 0.000 0.415 21 I N 0.913 121.574 120.570 0.151 0.000 2.509 21 I HA 0.510 4.680 4.170 0.000 0.000 0.293 21 I C 0.024 176.261 176.117 0.200 0.000 1.020 21 I CA -0.280 61.117 61.300 0.163 0.000 1.088 21 I CB 2.198 40.293 38.000 0.157 0.000 1.267 21 I HN 0.630 nan 8.210 nan 0.000 0.430 22 K N 4.722 125.219 120.400 0.161 0.000 2.265 22 K HA 0.860 5.180 4.320 0.000 0.000 0.267 22 K C -1.246 175.485 176.600 0.219 0.000 0.994 22 K CA -0.472 55.914 56.287 0.165 0.000 0.860 22 K CB 1.095 33.670 32.500 0.126 0.000 1.099 22 K HN 0.752 nan 8.250 nan 0.000 0.448 23 A N 3.949 126.960 122.820 0.318 0.000 2.375 23 A HA 0.666 4.986 4.320 0.000 0.000 0.291 23 A C 0.383 178.166 177.584 0.332 0.000 1.160 23 A CA 0.050 52.273 52.037 0.309 0.000 0.747 23 A CB 0.875 20.083 19.000 0.348 0.000 1.170 23 A HN 1.008 nan 8.150 nan 0.000 0.458 24 G N 2.844 111.774 108.800 0.217 0.000 2.591 24 G HA2 -0.367 3.593 3.960 0.000 0.000 0.298 24 G HA3 -0.367 3.593 3.960 0.000 0.000 0.298 24 G C 0.616 175.577 174.900 0.101 0.000 1.195 24 G CA 0.851 46.056 45.100 0.174 0.000 0.989 24 G HN 0.904 nan 8.290 nan 0.000 0.551 25 N N 0.087 118.777 118.700 -0.016 0.000 2.336 25 N HA 0.345 5.085 4.740 0.000 0.000 0.189 25 N C -0.130 175.208 175.510 -0.286 0.000 1.113 25 N CA -0.199 52.681 53.050 -0.283 0.000 0.858 25 N CB 0.175 38.280 38.487 -0.637 0.000 0.970 25 N HN 0.236 nan 8.380 nan 0.000 0.471 26 F N 0.888 120.939 119.950 0.169 0.000 2.425 26 F HA 0.419 4.946 4.527 -0.000 0.000 0.331 26 F C -0.061 175.675 175.800 -0.107 0.000 1.085 26 F CA -1.020 57.002 58.000 0.037 0.000 1.028 26 F CB 1.083 40.060 39.000 -0.038 0.000 1.177 26 F HN -0.175 nan 8.300 nan 0.000 0.487 27 L N 3.922 125.040 121.223 -0.176 0.000 2.343 27 L HA 0.545 4.885 4.340 0.000 0.000 0.278 27 L C -1.658 174.982 176.870 -0.384 0.000 0.996 27 L CA -0.472 54.170 54.840 -0.329 0.000 0.831 27 L CB 0.405 41.969 42.059 -0.825 0.000 1.232 27 L HN 0.357 nan 8.230 nan 0.000 0.413 28 F N 6.239 126.193 119.950 0.007 0.000 2.334 28 F HA 0.493 5.020 4.527 -0.000 0.000 0.367 28 F C 0.238 176.037 175.800 -0.000 0.000 1.115 28 F CA -0.377 57.631 58.000 0.014 0.000 1.116 28 F CB 0.749 39.763 39.000 0.023 0.000 1.230 28 F HN 0.262 nan 8.300 nan 0.000 0.484 29 I N 3.452 124.076 120.570 0.091 0.000 2.353 29 I HA 0.462 4.632 4.170 0.000 0.000 0.293 29 I C 0.619 176.786 176.117 0.084 0.000 0.992 29 I CA -0.854 60.487 61.300 0.067 0.000 1.268 29 I CB 1.204 39.220 38.000 0.028 0.000 1.387 29 I HN 0.625 nan 8.210 nan 0.000 0.478 30 A N 4.500 127.361 122.820 0.068 0.000 2.409 30 A HA 0.445 4.765 4.320 0.000 0.000 0.246 30 A C 0.772 178.371 177.584 0.026 0.000 1.099 30 A CA 0.002 52.062 52.037 0.038 0.000 0.789 30 A CB -0.083 18.932 19.000 0.025 0.000 1.053 30 A HN 0.889 nan 8.150 nan 0.000 0.503 31 G N 0.316 109.112 108.800 -0.007 0.000 2.340 31 G HA2 0.447 4.407 3.960 0.000 0.000 0.245 31 G HA3 0.447 4.407 3.960 0.000 0.000 0.245 31 G C -0.257 174.643 174.900 0.000 0.000 1.294 31 G CA -0.169 44.930 45.100 -0.002 0.000 0.896 31 G HN 0.582 nan 8.290 nan 0.000 0.522 32 Q N 0.924 120.737 119.800 0.022 0.000 2.293 32 Q HA 0.443 4.783 4.340 0.000 0.000 0.261 32 Q C 0.382 176.388 176.000 0.009 0.000 0.960 32 Q CA -0.461 55.349 55.803 0.012 0.000 0.882 32 Q CB 2.243 30.989 28.738 0.013 0.000 1.275 32 Q HN 0.721 nan 8.270 nan 0.000 0.445 33 I N -0.773 119.796 120.570 -0.002 0.000 2.750 33 I HA 0.557 4.727 4.170 0.000 0.000 0.308 33 I C -1.972 174.140 176.117 -0.008 0.000 1.016 33 I CA -2.855 58.443 61.300 -0.002 0.000 1.098 33 I CB 2.259 40.255 38.000 -0.007 0.000 1.279 33 I HN 0.257 nan 8.210 nan 0.000 0.454 34 P HA 0.142 nan 4.420 nan 0.000 0.271 34 P C -0.189 177.103 177.300 -0.012 0.000 1.601 34 P CA 0.512 63.602 63.100 -0.016 0.000 0.856 34 P CB -0.404 31.288 31.700 -0.014 0.000 1.820 35 I N 0.666 121.230 120.570 -0.010 0.000 2.365 35 I HA 0.143 4.313 4.170 0.000 0.000 0.291 35 I C 0.681 176.793 176.117 -0.008 0.000 1.004 35 I CA -0.502 60.794 61.300 -0.005 0.000 1.311 35 I CB 0.844 38.844 38.000 0.000 0.000 1.401 35 I HN -0.085 nan 8.210 nan 0.000 0.491 36 D N 9.344 129.741 120.400 -0.006 0.000 2.344 36 D HA 0.112 4.752 4.640 0.000 0.000 0.253 36 D C -1.230 175.067 176.300 -0.005 0.000 1.255 36 D CA -1.514 52.481 54.000 -0.007 0.000 0.894 36 D CB 1.032 41.828 40.800 -0.005 0.000 1.067 36 D HN 0.271 nan 8.370 nan 0.000 0.492 37 P HA -0.282 nan 4.420 nan 0.000 0.218 37 P C 1.131 178.428 177.300 -0.004 0.000 1.146 37 P CA 1.498 64.591 63.100 -0.011 0.000 0.820 37 P CB 0.138 31.822 31.700 -0.026 0.000 0.778 38 K N 0.392 120.789 120.400 -0.003 0.000 1.991 38 K HA -0.093 4.227 4.320 0.000 0.000 0.207 38 K C 2.243 178.846 176.600 0.005 0.000 1.045 38 K CA 2.356 58.643 56.287 0.001 0.000 0.937 38 K CB -2.170 30.330 32.500 -0.001 0.000 0.720 38 K HN 0.452 nan 8.250 nan 0.000 0.438 39 T N -4.407 110.149 114.554 0.004 0.000 2.937 39 T HA 0.312 4.662 4.350 0.000 0.000 0.260 39 T C 1.915 176.621 174.700 0.009 0.000 1.051 39 T CA 1.574 63.677 62.100 0.006 0.000 1.141 39 T CB 0.013 68.883 68.868 0.004 0.000 0.879 39 T HN 1.547 nan 8.240 nan 0.000 0.459 40 G N 1.020 109.825 108.800 0.008 0.000 2.175 40 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 40 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 40 G C -0.138 174.767 174.900 0.010 0.000 0.982 40 G CA 0.138 45.246 45.100 0.012 0.000 0.641 40 G HN 0.647 nan 8.290 nan 0.000 0.527 41 E N -0.083 120.121 120.200 0.006 0.000 2.232 41 E HA 0.580 4.930 4.350 0.000 0.000 0.265 41 E C 0.756 177.357 176.600 0.002 0.000 1.001 41 E CA -0.979 55.423 56.400 0.005 0.000 0.870 41 E CB 1.350 31.052 29.700 0.004 0.000 1.175 41 E HN 0.351 nan 8.360 nan 0.000 0.407 42 I N 1.312 121.882 120.570 0.001 0.000 2.618 42 I HA -0.044 4.126 4.170 0.000 0.000 0.284 42 I C 0.431 176.547 176.117 -0.002 0.000 1.146 42 I CA -0.255 61.044 61.300 -0.001 0.000 1.425 42 I CB 0.271 38.271 38.000 0.000 0.000 1.383 42 I HN 0.049 nan 8.210 nan 0.000 0.562 43 V N 5.519 125.430 119.914 -0.005 0.000 2.843 43 V HA 0.123 4.243 4.120 0.000 0.000 0.305 43 V C 0.918 177.010 176.094 -0.005 0.000 1.065 43 V CA -0.382 61.914 62.300 -0.006 0.000 1.116 43 V CB 0.418 32.235 31.823 -0.010 0.000 0.968 43 V HN 0.874 nan 8.190 nan 0.000 0.487 44 K N 2.145 122.542 120.400 -0.004 0.000 2.237 44 K HA 0.675 4.995 4.320 0.000 0.000 0.270 44 K C 0.568 177.167 176.600 -0.003 0.000 1.015 44 K CA 0.306 56.591 56.287 -0.002 0.000 0.949 44 K CB 0.624 33.123 32.500 -0.001 0.000 0.976 44 K HN 2.096 nan 8.250 nan 0.000 0.472 45 G N 0.673 109.472 108.800 -0.002 0.000 2.343 45 G HA2 0.197 4.157 3.960 0.000 0.000 0.465 45 G HA3 0.197 4.157 3.960 0.000 0.000 0.465 45 G C -0.913 173.987 174.900 0.000 0.000 1.282 45 G CA 0.098 45.197 45.100 -0.002 0.000 0.996 45 G HN 1.207 nan 8.290 nan 0.000 0.521 46 D N -1.034 119.366 120.400 0.001 0.000 2.507 46 D HA 0.347 4.987 4.640 0.000 0.000 0.280 46 D C 1.962 178.265 176.300 0.004 0.000 1.219 46 D CA -0.311 53.692 54.000 0.005 0.000 1.085 46 D CB 0.457 41.261 40.800 0.007 0.000 1.134 46 D HN 0.725 nan 8.370 nan 0.000 0.583 47 I N -0.657 119.919 120.570 0.011 0.000 2.530 47 I HA -0.247 3.923 4.170 0.000 0.000 0.257 47 I C 2.131 178.251 176.117 0.006 0.000 1.179 47 I CA 1.265 62.574 61.300 0.016 0.000 1.440 47 I CB -0.042 37.976 38.000 0.030 0.000 1.087 47 I HN 0.363 nan 8.210 nan 0.000 0.440 48 K N 0.381 120.781 120.400 0.001 0.000 2.167 48 K HA -0.153 4.167 4.320 0.000 0.000 0.203 48 K C 1.388 177.969 176.600 -0.030 0.000 1.052 48 K CA 1.458 57.737 56.287 -0.013 0.000 0.956 48 K CB 0.114 32.612 32.500 -0.004 0.000 0.735 48 K HN 0.290 nan 8.250 nan 0.000 0.451 49 D N 0.319 120.707 120.400 -0.021 0.000 2.289 49 D HA -0.069 4.571 4.640 0.000 0.000 0.207 49 D C 1.656 177.937 176.300 -0.033 0.000 0.966 49 D CA 0.757 54.742 54.000 -0.025 0.000 0.868 49 D CB 0.244 41.035 40.800 -0.014 0.000 0.943 49 D HN 0.267 nan 8.370 nan 0.000 0.514 50 Q N -0.237 119.547 119.800 -0.028 0.000 2.137 50 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 50 Q C 1.841 177.809 176.000 -0.052 0.000 0.960 50 Q CA 0.995 56.781 55.803 -0.028 0.000 0.847 50 Q CB 0.144 28.877 28.738 -0.009 0.000 0.915 50 Q HN 0.190 nan 8.270 nan 0.000 0.448 51 T N 0.884 115.398 114.554 -0.068 0.000 2.674 51 T HA -0.189 4.161 4.350 0.000 0.000 0.265 51 T C 1.731 176.303 174.700 -0.213 0.000 1.039 51 T CA 1.481 63.501 62.100 -0.134 0.000 1.150 51 T CB -0.219 68.549 68.868 -0.167 0.000 0.864 51 T HN 0.247 nan 8.240 nan 0.000 0.427 52 R N 0.826 121.223 120.500 -0.171 0.000 2.115 52 R HA -0.227 4.113 4.340 0.000 0.000 0.239 52 R C 2.581 178.790 176.300 -0.152 0.000 1.133 52 R CA 2.030 58.034 56.100 -0.160 0.000 0.935 52 R CB -0.396 29.861 30.300 -0.071 0.000 0.853 52 R HN 0.213 nan 8.270 nan 0.000 0.433 53 Q N 0.096 119.838 119.800 -0.096 0.000 2.045 53 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 53 Q C 2.017 177.960 176.000 -0.096 0.000 0.991 53 Q CA 2.412 58.171 55.803 -0.072 0.000 0.851 53 Q CB -0.457 28.254 28.738 -0.045 0.000 0.911 53 Q HN 0.305 nan 8.270 nan 0.000 0.418 54 V N 0.405 120.254 119.914 -0.108 0.000 2.252 54 V HA -0.302 3.818 4.120 0.000 0.000 0.249 54 V C 2.357 178.353 176.094 -0.164 0.000 1.056 54 V CA 2.075 64.316 62.300 -0.099 0.000 1.022 54 V CB -0.689 31.094 31.823 -0.067 0.000 0.641 54 V HN 0.412 nan 8.190 nan 0.000 0.445 55 L N -0.484 120.539 121.223 -0.335 0.000 2.131 55 L HA -0.201 4.139 4.340 0.000 0.000 0.210 55 L C 2.571 179.180 176.870 -0.434 0.000 1.092 55 L CA 1.612 56.084 54.840 -0.613 0.000 0.759 55 L CB -0.724 40.499 42.059 -1.393 0.000 0.903 55 L HN 0.440 nan 8.230 nan 0.000 0.435 56 E N 0.110 120.169 120.200 -0.234 0.000 2.051 56 E HA -0.190 4.160 4.350 0.000 0.000 0.192 56 E C 1.945 178.544 176.600 -0.003 0.000 0.991 56 E CA 1.100 57.498 56.400 -0.003 0.000 0.799 56 E CB -0.127 29.581 29.700 0.013 0.000 0.748 56 E HN 0.500 nan 8.360 nan 0.000 0.449 57 N N 1.102 119.779 118.700 -0.038 0.000 2.069 57 N HA -0.150 4.590 4.740 0.000 0.000 0.191 57 N C 2.001 177.506 175.510 -0.008 0.000 1.031 57 N CA 0.975 54.011 53.050 -0.024 0.000 0.852 57 N CB -0.327 38.143 38.487 -0.028 0.000 1.018 57 N HN 0.183 nan 8.380 nan 0.000 0.423 58 I N 1.338 121.902 120.570 -0.009 0.000 2.163 58 I HA -0.297 3.873 4.170 0.000 0.000 0.243 58 I C 2.474 178.627 176.117 0.061 0.000 1.085 58 I CA 1.220 62.538 61.300 0.030 0.000 1.347 58 I CB -0.244 37.788 38.000 0.053 0.000 1.044 58 I HN 0.161 nan 8.210 nan 0.000 0.408 59 K N 1.153 121.605 120.400 0.087 0.000 2.103 59 K HA -0.229 4.091 4.320 0.000 0.000 0.207 59 K C 2.174 178.815 176.600 0.068 0.000 1.048 59 K CA 1.578 57.939 56.287 0.124 0.000 0.930 59 K CB -0.121 32.502 32.500 0.204 0.000 0.716 59 K HN 0.331 nan 8.250 nan 0.000 0.444 60 A N 1.334 124.176 122.820 0.037 0.000 1.877 60 A HA -0.149 4.171 4.320 0.000 0.000 0.216 60 A C 2.078 179.658 177.584 -0.006 0.000 1.186 60 A CA 1.647 53.687 52.037 0.004 0.000 0.620 60 A CB -0.608 18.379 19.000 -0.022 0.000 0.822 60 A HN 0.350 nan 8.150 nan 0.000 0.443 61 I N -0.558 120.007 120.570 -0.008 0.000 2.286 61 I HA -0.257 3.913 4.170 0.000 0.000 0.248 61 I C 2.437 178.557 176.117 0.006 0.000 1.115 61 I CA 1.018 62.310 61.300 -0.014 0.000 1.392 61 I CB -0.425 37.569 38.000 -0.009 0.000 1.065 61 I HN 0.292 nan 8.210 nan 0.000 0.418 62 L N 0.578 121.819 121.223 0.031 0.000 1.994 62 L HA -0.228 4.112 4.340 0.000 0.000 0.208 62 L C 2.640 179.573 176.870 0.105 0.000 1.071 62 L CA 1.674 56.552 54.840 0.063 0.000 0.745 62 L CB -0.535 41.589 42.059 0.109 0.000 0.892 62 L HN 0.242 nan 8.230 nan 0.000 0.431 63 E N -0.119 120.128 120.200 0.079 0.000 2.110 63 E HA -0.222 4.128 4.350 0.000 0.000 0.193 63 E C 2.112 178.750 176.600 0.063 0.000 0.988 63 E CA 1.108 57.550 56.400 0.069 0.000 0.804 63 E CB -0.223 29.501 29.700 0.040 0.000 0.745 63 E HN 0.521 nan 8.360 nan 0.000 0.458 64 A N 1.006 123.852 122.820 0.043 0.000 2.168 64 A HA 0.099 4.419 4.320 0.000 0.000 0.215 64 A C 2.081 179.708 177.584 0.071 0.000 1.152 64 A CA 1.172 53.231 52.037 0.037 0.000 0.716 64 A CB -0.098 18.901 19.000 -0.002 0.000 0.794 64 A HN 0.238 nan 8.150 nan 0.000 0.465 65 A N -1.962 120.921 122.820 0.105 0.000 2.430 65 A HA 0.469 4.789 4.320 0.000 0.000 0.243 65 A C 1.528 179.288 177.584 0.295 0.000 1.254 65 A CA 0.899 53.035 52.037 0.164 0.000 0.914 65 A CB -0.613 18.433 19.000 0.076 0.000 0.998 65 A HN 1.734 nan 8.150 nan 0.000 0.515 66 G N -1.550 107.368 108.800 0.197 0.000 2.147 66 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 66 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 66 G C -0.059 174.895 174.900 0.091 0.000 1.005 66 G CA 0.577 45.746 45.100 0.115 0.000 0.713 66 G HN 0.503 nan 8.290 nan 0.000 0.515 67 Y N -0.353 119.945 120.300 -0.003 0.000 2.596 67 Y HA 0.737 5.287 4.550 -0.000 0.000 0.326 67 Y C 0.788 176.695 175.900 0.012 0.000 1.167 67 Y CA -0.176 57.922 58.100 -0.003 0.000 1.246 67 Y CB 2.075 40.538 38.460 0.005 0.000 1.347 67 Y HN 0.205 nan 8.280 nan 0.000 0.515 68 S N -0.133 115.677 115.700 0.183 0.000 2.634 68 S HA 0.371 4.841 4.470 0.000 0.000 0.296 68 S C 0.436 175.131 174.600 0.159 0.000 1.104 68 S CA -0.662 57.610 58.200 0.120 0.000 0.920 68 S CB 0.892 64.124 63.200 0.054 0.000 1.111 68 S HN 0.724 nan 8.310 nan 0.000 0.493 69 L N 2.601 123.906 121.223 0.137 0.000 2.265 69 L HA -0.036 4.304 4.340 0.000 0.000 0.215 69 L C 1.986 178.979 176.870 0.205 0.000 1.117 69 L CA 0.961 55.916 54.840 0.191 0.000 0.782 69 L CB -0.415 41.722 42.059 0.130 0.000 0.914 69 L HN 0.684 nan 8.230 nan 0.000 0.441 70 N N -0.449 118.334 118.700 0.138 0.000 2.515 70 N HA -0.145 4.595 4.740 0.000 0.000 0.185 70 N C 1.180 176.768 175.510 0.129 0.000 1.109 70 N CA 0.662 53.785 53.050 0.120 0.000 0.903 70 N CB 0.134 38.663 38.487 0.071 0.000 0.969 70 N HN 0.177 nan 8.380 nan 0.000 0.450 71 D N -0.776 119.719 120.400 0.158 0.000 2.305 71 D HA 0.039 4.679 4.640 0.000 0.000 0.206 71 D C -0.142 176.278 176.300 0.201 0.000 0.974 71 D CA 0.175 54.289 54.000 0.189 0.000 0.871 71 D CB 0.192 41.157 40.800 0.275 0.000 0.947 71 D HN -0.022 nan 8.370 nan 0.000 0.516 72 V N 3.218 123.241 119.914 0.182 0.000 2.475 72 V HA -0.057 4.063 4.120 0.000 0.000 0.292 72 V C 1.744 177.869 176.094 0.050 0.000 1.003 72 V CA 0.412 62.779 62.300 0.112 0.000 1.120 72 V CB 0.207 32.110 31.823 0.132 0.000 0.937 72 V HN 0.157 nan 8.190 nan 0.000 0.476 73 I N 1.538 122.130 120.570 0.037 0.000 4.035 73 I HA 0.478 4.648 4.170 0.000 0.000 0.321 73 I C 0.612 176.700 176.117 -0.048 0.000 1.289 73 I CA 0.046 61.356 61.300 0.018 0.000 1.236 73 I CB 0.408 38.456 38.000 0.080 0.000 1.076 73 I HN 0.518 nan 8.210 nan 0.000 0.418 74 K N 1.287 121.636 120.400 -0.085 0.000 2.543 74 K HA 0.651 4.971 4.320 0.000 0.000 0.255 74 K C -1.933 174.574 176.600 -0.155 0.000 0.934 74 K CA -0.501 55.719 56.287 -0.112 0.000 0.810 74 K CB 2.666 35.125 32.500 -0.070 0.000 1.315 74 K HN -0.047 nan 8.250 nan 0.000 0.433 75 V N 3.042 122.840 119.914 -0.194 0.000 2.588 75 V HA 0.573 4.693 4.120 0.000 0.000 0.304 75 V C -0.966 175.046 176.094 -0.137 0.000 1.042 75 V CA -0.674 61.508 62.300 -0.197 0.000 0.877 75 V CB 2.255 33.854 31.823 -0.373 0.000 0.996 75 V HN 0.902 nan 8.190 nan 0.000 0.425 76 T N 4.057 118.560 114.554 -0.086 0.000 2.815 76 T HA 0.572 4.922 4.350 0.000 0.000 0.289 76 T C -0.530 174.071 174.700 -0.164 0.000 1.000 76 T CA -0.412 61.595 62.100 -0.156 0.000 0.958 76 T CB 1.441 70.243 68.868 -0.109 0.000 0.944 76 T HN 0.358 nan 8.240 nan 0.000 0.442 77 V N 4.366 124.122 119.914 -0.263 0.000 2.357 77 V HA 0.432 4.552 4.120 0.000 0.000 0.284 77 V C -1.099 174.827 176.094 -0.279 0.000 1.018 77 V CA -1.051 61.162 62.300 -0.146 0.000 0.841 77 V CB 0.416 32.214 31.823 -0.042 0.000 0.991 77 V HN 0.785 nan 8.190 nan 0.000 0.437 78 Y N 5.187 125.498 120.300 0.018 0.000 2.328 78 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 78 Y C 0.060 175.970 175.900 0.017 0.000 1.008 78 Y CA -0.652 57.454 58.100 0.010 0.000 1.129 78 Y CB 1.280 39.742 38.460 0.003 0.000 1.185 78 Y HN 0.463 nan 8.280 nan 0.000 0.476 79 L N 2.496 123.796 121.223 0.128 0.000 2.323 79 L HA 0.524 4.864 4.340 0.000 0.000 0.265 79 L C 0.968 177.884 176.870 0.076 0.000 1.012 79 L CA -0.952 53.940 54.840 0.087 0.000 0.820 79 L CB 2.153 44.243 42.059 0.051 0.000 1.334 79 L HN 0.567 nan 8.230 nan 0.000 0.427 80 K N 0.802 121.236 120.400 0.056 0.000 2.029 80 K HA 0.165 4.485 4.320 0.000 0.000 0.205 80 K C 0.334 176.953 176.600 0.032 0.000 1.042 80 K CA 1.588 57.901 56.287 0.043 0.000 0.949 80 K CB 0.289 32.809 32.500 0.032 0.000 0.740 80 K HN 0.843 nan 8.250 nan 0.000 0.442 90 E N 0.324 120.594 120.200 0.118 0.000 2.209 90 E HA -0.144 4.206 4.350 0.000 0.000 0.196 90 E C 0.932 177.577 176.600 0.074 0.000 0.993 90 E CA 1.469 57.921 56.400 0.087 0.000 0.819 90 E CB -0.087 29.641 29.700 0.048 0.000 0.745 90 E HN 0.336 nan 8.360 nan 0.000 0.477 91 V N 0.731 120.662 119.914 0.028 0.000 2.332 91 V HA -0.291 3.829 4.120 0.000 0.000 0.248 91 V C 1.997 178.062 176.094 -0.049 0.000 1.055 91 V CA 2.010 64.278 62.300 -0.055 0.000 1.038 91 V CB -1.020 30.655 31.823 -0.247 0.000 0.651 91 V HN 0.216 nan 8.190 nan 0.000 0.450 92 Y N 0.726 121.062 120.300 0.060 0.000 2.293 92 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 92 Y C 2.538 178.491 175.900 0.089 0.000 1.137 92 Y CA 1.160 59.305 58.100 0.075 0.000 1.202 92 Y CB -0.793 37.750 38.460 0.139 0.000 0.990 92 Y HN 0.187 nan 8.280 nan 0.000 0.537 93 A N 0.128 123.080 122.820 0.220 0.000 1.930 93 A HA -0.171 4.149 4.320 0.000 0.000 0.217 93 A C 2.012 179.637 177.584 0.069 0.000 1.175 93 A CA 1.586 53.710 52.037 0.145 0.000 0.627 93 A CB -0.503 18.559 19.000 0.103 0.000 0.815 93 A HN 0.507 nan 8.150 nan 0.000 0.443 94 E N -1.338 118.875 120.200 0.021 0.000 2.051 94 E HA -0.203 4.147 4.350 0.000 0.000 0.192 94 E C 1.665 178.138 176.600 -0.213 0.000 0.991 94 E CA 1.662 58.002 56.400 -0.100 0.000 0.799 94 E CB -0.295 29.320 29.700 -0.141 0.000 0.748 94 E HN 0.835 nan 8.360 nan 0.000 0.449 95 Y N -1.562 118.572 120.300 -0.276 0.000 2.448 95 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 95 Y C 1.126 176.752 175.900 -0.456 0.000 1.114 95 Y CA 0.448 58.254 58.100 -0.489 0.000 1.235 95 Y CB 0.487 38.411 38.460 -0.894 0.000 1.045 95 Y HN 0.007 nan 8.280 nan 0.000 0.554 96 F N -2.171 117.907 119.950 0.214 0.000 2.724 96 F HA 0.388 4.915 4.527 -0.000 0.000 0.310 96 F C 1.802 177.662 175.800 0.101 0.000 1.107 96 F CA -0.560 57.532 58.000 0.152 0.000 1.218 96 F CB -0.322 38.778 39.000 0.167 0.000 1.042 96 F HN -0.122 nan 8.300 nan 0.000 0.540 97 G N -0.097 108.826 108.800 0.205 0.000 2.534 97 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 97 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 97 G C 1.435 176.400 174.900 0.108 0.000 1.128 97 G CA 0.556 45.737 45.100 0.135 0.000 0.784 97 G HN 0.357 nan 8.290 nan 0.000 0.542 98 E N 0.349 120.618 120.200 0.116 0.000 2.166 98 E HA -0.022 4.328 4.350 0.000 0.000 0.192 98 E C 2.697 179.360 176.600 0.106 0.000 0.967 98 E CA 0.891 57.344 56.400 0.089 0.000 0.840 98 E CB 0.203 29.944 29.700 0.067 0.000 0.795 98 E HN 0.519 nan 8.360 nan 0.000 0.470 99 S N 0.644 116.439 115.700 0.157 0.000 2.470 99 S HA 0.045 4.515 4.470 0.000 0.000 0.222 99 S C 0.707 175.365 174.600 0.098 0.000 1.024 99 S CA -0.139 58.144 58.200 0.137 0.000 0.931 99 S CB -0.087 63.224 63.200 0.185 0.000 0.791 99 S HN 0.025 nan 8.310 nan 0.000 0.513 100 K N 1.833 122.304 120.400 0.119 0.000 3.730 100 K HA -0.115 4.205 4.320 0.000 0.000 0.276 100 K C -2.625 173.978 176.600 0.005 0.000 0.904 100 K CA 0.331 56.659 56.287 0.068 0.000 0.741 100 K CB -1.601 30.931 32.500 0.053 0.000 1.542 100 K HN 0.437 nan 8.250 nan 0.000 0.446 101 P HA 0.105 nan 4.420 nan 0.000 0.274 101 P C -0.501 176.730 177.300 -0.114 0.000 1.246 101 P CA -0.434 62.596 63.100 -0.118 0.000 0.795 101 P CB 0.656 32.197 31.700 -0.265 0.000 1.006 102 A N 1.599 124.358 122.820 -0.101 0.000 2.401 102 A HA 0.365 4.685 4.320 0.000 0.000 0.259 102 A C 0.226 177.737 177.584 -0.121 0.000 1.103 102 A CA -0.077 51.906 52.037 -0.089 0.000 0.789 102 A CB -0.226 18.732 19.000 -0.069 0.000 1.035 102 A HN 0.533 nan 8.150 nan 0.000 0.491 103 R N 1.899 122.331 120.500 -0.114 0.000 2.599 103 R HA 0.638 4.978 4.340 0.000 0.000 0.295 103 R C -1.863 174.363 176.300 -0.124 0.000 0.963 103 R CA -0.405 55.614 56.100 -0.135 0.000 0.883 103 R CB 1.711 31.924 30.300 -0.144 0.000 1.171 103 R HN 0.500 nan 8.270 nan 0.000 0.450 104 V N 2.623 122.450 119.914 -0.145 0.000 2.588 104 V HA 0.760 4.880 4.120 0.000 0.000 0.304 104 V C -0.831 175.143 176.094 -0.201 0.000 1.042 104 V CA -0.716 61.492 62.300 -0.154 0.000 0.877 104 V CB 1.661 33.390 31.823 -0.156 0.000 0.996 104 V HN 0.928 nan 8.190 nan 0.000 0.425 105 A N 4.521 127.231 122.820 -0.183 0.000 2.408 105 A HA 0.959 5.279 4.320 0.000 0.000 0.295 105 A C -0.895 176.595 177.584 -0.158 0.000 1.040 105 A CA -0.471 51.452 52.037 -0.191 0.000 0.707 105 A CB 1.944 20.853 19.000 -0.151 0.000 1.235 105 A HN 1.633 nan 8.150 nan 0.000 0.418 106 V N -0.843 118.967 119.914 -0.173 0.000 3.206 106 V HA 0.773 4.893 4.120 0.000 0.000 0.305 106 V C -0.858 175.217 176.094 -0.032 0.000 1.257 106 V CA -0.938 61.306 62.300 -0.093 0.000 1.057 106 V CB 1.843 33.616 31.823 -0.083 0.000 1.075 106 V HN 0.834 nan 8.190 nan 0.000 0.443 107 E N 0.895 121.099 120.200 0.006 0.000 2.183 107 E HA 0.693 5.043 4.350 0.000 0.000 0.271 107 E C -0.786 175.848 176.600 0.057 0.000 0.919 107 E CA -0.697 55.724 56.400 0.035 0.000 0.781 107 E CB 2.444 32.156 29.700 0.020 0.000 1.140 107 E HN 0.968 nan 8.360 nan 0.000 0.402 108 V N -0.483 119.477 119.914 0.077 0.000 3.158 108 V HA 0.384 4.504 4.120 0.000 0.000 0.315 108 V C 0.906 177.025 176.094 0.041 0.000 1.148 108 V CA -0.609 61.732 62.300 0.069 0.000 1.042 108 V CB 1.642 33.523 31.823 0.098 0.000 1.101 108 V HN 0.653 nan 8.190 nan 0.000 0.448 109 S N 0.797 116.514 115.700 0.028 0.000 2.353 109 S HA -0.015 4.455 4.470 0.000 0.000 0.222 109 S C 0.742 175.350 174.600 0.013 0.000 1.035 109 S CA 2.018 60.227 58.200 0.016 0.000 1.025 109 S CB -0.416 62.789 63.200 0.009 0.000 0.902 109 S HN 0.976 nan 8.310 nan 0.000 0.440 110 R N -1.097 119.408 120.500 0.008 0.000 2.709 110 R HA 0.568 4.908 4.340 0.000 0.000 0.270 110 R C -1.885 174.408 176.300 -0.012 0.000 1.038 110 R CA -0.785 55.316 56.100 0.002 0.000 0.872 110 R CB 0.593 30.892 30.300 -0.002 0.000 1.259 110 R HN 0.105 nan 8.270 nan 0.000 0.473 111 L N 0.362 121.578 121.223 -0.012 0.000 2.298 111 L HA 0.644 4.984 4.340 0.000 0.000 0.268 111 L C -2.149 174.702 176.870 -0.033 0.000 1.010 111 L CA -2.742 52.079 54.840 -0.031 0.000 0.812 111 L CB 1.868 43.920 42.059 -0.012 0.000 1.331 111 L HN 0.458 nan 8.230 nan 0.000 0.450 112 P HA 0.048 nan 4.420 nan 0.000 0.269 112 P C -0.760 176.529 177.300 -0.019 0.000 1.215 112 P CA -0.122 62.957 63.100 -0.035 0.000 0.780 112 P CB 0.273 31.945 31.700 -0.046 0.000 0.898 113 K N 1.120 121.513 120.400 -0.012 0.000 3.012 113 K HA -0.291 4.029 4.320 0.000 0.000 0.259 113 K C 0.037 176.635 176.600 -0.004 0.000 0.989 113 K CA 0.888 57.172 56.287 -0.005 0.000 0.728 113 K CB -1.791 30.708 32.500 -0.002 0.000 1.260 113 K HN 0.621 nan 8.250 nan 0.000 0.480 114 D N -0.830 119.567 120.400 -0.005 0.000 2.713 114 D HA -0.184 4.456 4.640 0.000 0.000 0.231 114 D C 0.245 176.547 176.300 0.002 0.000 1.173 114 D CA 1.191 55.190 54.000 -0.001 0.000 0.628 114 D CB -0.432 40.368 40.800 0.000 0.000 1.033 114 D HN 0.354 nan 8.370 nan 0.000 0.419 115 V N -2.874 117.041 119.914 0.002 0.000 3.489 115 V HA 0.302 4.422 4.120 0.000 0.000 0.297 115 V C 1.902 178.004 176.094 0.015 0.000 1.071 115 V CA -0.422 61.881 62.300 0.006 0.000 1.074 115 V CB 0.942 32.768 31.823 0.005 0.000 1.188 115 V HN 0.117 nan 8.190 nan 0.000 0.458 116 L N 0.741 121.975 121.223 0.019 0.000 2.554 116 L HA 0.527 4.867 4.340 0.000 0.000 0.225 116 L C 0.598 177.495 176.870 0.045 0.000 1.104 116 L CA 0.722 55.579 54.840 0.029 0.000 0.866 116 L CB 0.287 42.361 42.059 0.025 0.000 1.047 116 L HN 0.674 nan 8.230 nan 0.000 0.468 117 I N -0.629 119.970 120.570 0.048 0.000 2.787 117 I HA 0.284 4.455 4.170 0.000 0.000 0.294 117 I C -1.731 174.433 176.117 0.077 0.000 1.365 117 I CA -0.391 60.954 61.300 0.076 0.000 1.029 117 I CB 2.656 40.702 38.000 0.076 0.000 1.313 117 I HN -0.093 nan 8.210 nan 0.000 0.431 118 E N 7.425 127.703 120.200 0.130 0.000 2.272 118 E HA 0.625 4.975 4.350 0.000 0.000 0.269 118 E C -1.831 174.902 176.600 0.221 0.000 0.877 118 E CA -0.712 55.764 56.400 0.127 0.000 0.755 118 E CB 2.250 31.987 29.700 0.062 0.000 1.192 118 E HN 0.579 nan 8.360 nan 0.000 0.422 119 I N 3.886 124.554 120.570 0.164 0.000 2.499 119 I HA 0.250 4.420 4.170 0.000 0.000 0.288 119 I C -0.407 175.802 176.117 0.152 0.000 1.048 119 I CA -0.707 60.699 61.300 0.176 0.000 1.062 119 I CB 1.902 39.992 38.000 0.150 0.000 1.238 119 I HN 0.552 nan 8.210 nan 0.000 0.426 120 E N 6.066 126.371 120.200 0.175 0.000 2.232 120 E HA 0.920 5.270 4.350 0.000 0.000 0.264 120 E C -1.077 175.572 176.600 0.082 0.000 0.973 120 E CA -0.948 55.531 56.400 0.133 0.000 0.849 120 E CB 2.597 32.400 29.700 0.173 0.000 1.198 120 E HN 0.616 nan 8.360 nan 0.000 0.407 121 A N 1.557 124.413 122.820 0.061 0.000 2.612 121 A HA 0.647 4.967 4.320 0.000 0.000 0.293 121 A C -1.408 176.167 177.584 -0.016 0.000 1.075 121 A CA -0.863 51.183 52.037 0.015 0.000 0.680 121 A CB 1.175 20.197 19.000 0.036 0.000 1.279 121 A HN 0.583 nan 8.150 nan 0.000 0.411 122 I N 0.391 120.926 120.570 -0.058 0.000 2.582 122 I HA 0.680 4.850 4.170 0.000 0.000 0.292 122 I C 0.171 176.261 176.117 -0.046 0.000 1.066 122 I CA -0.646 60.574 61.300 -0.133 0.000 1.053 122 I CB 2.167 40.061 38.000 -0.176 0.000 1.241 122 I HN 0.884 nan 8.210 nan 0.000 0.421 123 A N 4.942 127.738 122.820 -0.040 0.000 2.413 123 A HA 0.813 5.133 4.320 0.000 0.000 0.307 123 A C -1.992 175.760 177.584 0.280 0.000 1.087 123 A CA -0.463 51.642 52.037 0.113 0.000 0.750 123 A CB 1.811 20.852 19.000 0.069 0.000 1.296 123 A HN 0.656 nan 8.150 nan 0.000 0.423 124 Y N 0.491 120.900 120.300 0.180 0.000 2.477 124 Y HA 0.693 5.243 4.550 0.000 0.000 0.347 124 Y C -0.593 175.310 175.900 0.004 0.000 0.981 124 Y CA -0.670 57.442 58.100 0.019 0.000 1.033 124 Y CB 1.939 40.335 38.460 -0.107 0.000 1.245 124 Y HN 0.699 nan 8.280 nan 0.000 0.455 125 K N 5.331 125.245 120.400 -0.810 0.000 2.619 125 K HA 0.239 4.559 4.320 0.000 0.000 0.251 125 K C -1.196 174.868 176.600 -0.893 0.000 0.987 125 K CA -0.588 55.251 56.287 -0.748 0.000 0.844 125 K CB 1.231 33.200 32.500 -0.885 0.000 1.237 125 K HN 0.859 nan 8.250 nan 0.000 0.447 126 E N 0.000 119.789 120.200 -0.685 0.000 2.725 126 E HA 0.000 4.350 4.350 0.000 0.000 0.291 126 E CA 0.000 56.128 56.400 -0.454 0.000 0.976 126 E CB 0.000 29.584 29.700 -0.194 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440