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_L 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 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 K N 2.475 122.923 120.400 0.080 0.000 2.320 2 K HA 0.043 4.362 4.320 -0.002 0.000 0.273 2 K C -0.541 176.104 176.600 0.074 0.000 1.146 2 K CA 1.053 57.389 56.287 0.082 0.000 1.144 2 K CB 0.514 33.049 32.500 0.059 0.000 0.878 2 K HN 0.632 nan 8.250 nan 0.000 0.458 3 E N 3.267 123.520 120.200 0.088 0.000 2.238 3 E HA 0.217 4.565 4.350 -0.002 0.000 0.267 3 E C -1.269 175.381 176.600 0.084 0.000 0.887 3 E CA -0.996 55.451 56.400 0.079 0.000 0.769 3 E CB 1.769 31.517 29.700 0.081 0.000 1.187 3 E HN 0.298 nan 8.360 nan 0.000 0.416 4 V N 4.965 124.924 119.914 0.075 0.000 2.408 4 V HA 0.175 4.294 4.120 -0.002 0.000 0.267 4 V C -0.073 176.084 176.094 0.106 0.000 1.047 4 V CA -0.359 61.991 62.300 0.084 0.000 0.937 4 V CB 0.576 32.437 31.823 0.063 0.000 0.999 4 V HN 0.555 nan 8.190 nan 0.000 0.472 5 I N 6.524 127.161 120.570 0.112 0.000 2.342 5 I HA 0.436 4.605 4.170 -0.002 0.000 0.291 5 I C -0.417 175.805 176.117 0.176 0.000 1.010 5 I CA 0.021 61.389 61.300 0.113 0.000 1.308 5 I CB 0.838 38.878 38.000 0.065 0.000 1.400 5 I HN 0.528 nan 8.210 nan 0.000 0.488 6 F N 5.840 125.798 119.950 0.014 0.000 2.581 6 F HA 0.705 5.231 4.527 -0.001 0.000 0.311 6 F C -0.440 175.364 175.800 0.008 0.000 1.113 6 F CA -0.221 57.781 58.000 0.003 0.000 0.935 6 F CB 1.871 40.866 39.000 -0.008 0.000 1.232 6 F HN 0.417 nan 8.300 nan 0.000 0.445 7 T N 3.364 117.226 114.554 -1.153 0.000 2.843 7 T HA 0.323 4.672 4.350 -0.002 0.000 0.302 7 T C -0.228 173.889 174.700 -0.972 0.000 1.232 7 T CA -0.406 61.209 62.100 -0.808 0.000 1.009 7 T CB 1.781 70.446 68.868 -0.338 0.000 1.254 7 T HN 0.773 nan 8.240 nan 0.000 0.504 8 E N 1.011 120.907 120.200 -0.506 0.000 2.474 8 E HA 0.125 4.473 4.350 -0.002 0.000 0.195 8 E C 0.796 177.303 176.600 -0.157 0.000 1.039 8 E CA -0.134 56.096 56.400 -0.282 0.000 0.881 8 E CB 0.264 29.898 29.700 -0.109 0.000 0.970 8 E HN 0.397 nan 8.360 nan 0.000 0.486 9 N N 0.860 119.464 118.700 -0.161 0.000 2.398 9 N HA 0.044 4.783 4.740 -0.002 0.000 0.188 9 N C 0.084 175.549 175.510 -0.075 0.000 1.122 9 N CA 0.209 53.206 53.050 -0.089 0.000 0.866 9 N CB 0.756 39.200 38.487 -0.072 0.000 0.970 9 N HN 0.022 nan 8.380 nan 0.000 0.462 10 A N 0.983 123.740 122.820 -0.106 0.000 2.423 10 A HA 0.657 4.975 4.320 -0.002 0.000 0.304 10 A C -2.680 174.886 177.584 -0.030 0.000 1.104 10 A CA -1.669 50.333 52.037 -0.059 0.000 0.757 10 A CB 1.102 20.066 19.000 -0.059 0.000 1.313 10 A HN -0.183 nan 8.150 nan 0.000 0.423 11 P HA 0.088 nan 4.420 nan 0.000 0.264 11 P C -0.751 176.599 177.300 0.084 0.000 1.193 11 P CA 0.350 63.480 63.100 0.049 0.000 0.763 11 P CB 0.274 32.012 31.700 0.064 0.000 0.810 12 K N 5.459 125.922 120.400 0.105 0.000 2.339 12 K HA 0.179 4.498 4.320 -0.002 0.000 0.286 12 K C -1.823 174.814 176.600 0.063 0.000 1.050 12 K CA -1.453 54.934 56.287 0.167 0.000 0.956 12 K CB -0.043 32.570 32.500 0.189 0.000 0.990 12 K HN 0.422 nan 8.250 nan 0.000 0.475 13 P HA 0.012 nan 4.420 nan 0.000 0.270 13 P C -0.169 176.967 177.300 -0.273 0.000 1.242 13 P CA 0.128 63.004 63.100 -0.374 0.000 0.768 13 P CB 0.127 31.245 31.700 -0.970 0.000 0.820 14 I N 1.002 121.533 120.570 -0.063 0.000 3.282 14 I HA 0.619 4.787 4.170 -0.002 0.000 0.335 14 I C 0.265 176.418 176.117 0.061 0.000 1.325 14 I CA -0.496 60.802 61.300 -0.003 0.000 1.156 14 I CB 0.047 38.075 38.000 0.048 0.000 1.644 14 I HN 0.280 nan 8.210 nan 0.000 0.493 15 G N 2.609 111.398 108.800 -0.018 0.000 2.600 15 G HA2 0.440 4.398 3.960 -0.002 0.000 0.293 15 G HA3 0.440 4.398 3.960 -0.002 0.000 0.293 15 G C -2.861 172.057 174.900 0.031 0.000 1.408 15 G CA -0.626 44.558 45.100 0.140 0.000 0.782 15 G HN 0.058 nan 8.290 nan 0.000 0.482 16 P HA 0.177 nan 4.420 nan 0.000 0.254 16 P C -0.933 176.442 177.300 0.124 0.000 1.631 16 P CA 0.156 63.296 63.100 0.065 0.000 0.861 16 P CB -0.794 30.944 31.700 0.062 0.000 1.663 17 Y N -2.785 117.516 120.300 0.002 0.000 2.662 17 Y HA 0.778 5.327 4.550 -0.003 0.000 0.335 17 Y C -0.367 175.549 175.900 0.027 0.000 1.066 17 Y CA -1.407 56.700 58.100 0.013 0.000 1.116 17 Y CB 0.672 39.142 38.460 0.016 0.000 1.308 17 Y HN -0.298 nan 8.280 nan 0.000 0.502 18 S N 0.209 115.977 115.700 0.114 0.000 2.566 18 S HA 0.221 4.689 4.470 -0.002 0.000 0.298 18 S C 0.254 174.962 174.600 0.180 0.000 1.083 18 S CA -0.936 57.293 58.200 0.049 0.000 0.978 18 S CB 1.882 65.127 63.200 0.077 0.000 1.073 18 S HN 0.822 nan 8.310 nan 0.000 0.491 19 Q N 0.600 120.492 119.800 0.154 0.000 2.135 19 Q HA 0.054 4.393 4.340 -0.002 0.000 0.204 19 Q C 0.481 176.574 176.000 0.155 0.000 0.981 19 Q CA 1.167 57.075 55.803 0.175 0.000 0.856 19 Q CB -0.030 28.786 28.738 0.131 0.000 0.902 19 Q HN 0.729 nan 8.270 nan 0.000 0.425 20 A N -0.271 122.632 122.820 0.138 0.000 2.590 20 A HA 0.600 4.919 4.320 -0.002 0.000 0.294 20 A C -1.744 175.913 177.584 0.121 0.000 1.046 20 A CA -0.751 51.361 52.037 0.124 0.000 0.684 20 A CB 1.034 20.075 19.000 0.068 0.000 1.279 20 A HN 0.127 nan 8.150 nan 0.000 0.415 21 I N 1.011 121.671 120.570 0.151 0.000 2.533 21 I HA 0.406 4.575 4.170 -0.002 0.000 0.290 21 I C -0.217 176.019 176.117 0.199 0.000 1.056 21 I CA -0.592 60.799 61.300 0.151 0.000 1.057 21 I CB 2.298 40.377 38.000 0.131 0.000 1.240 21 I HN 0.729 nan 8.210 nan 0.000 0.423 22 K N 5.362 125.855 120.400 0.156 0.000 2.234 22 K HA 0.705 5.024 4.320 -0.002 0.000 0.277 22 K C -0.781 175.950 176.600 0.219 0.000 1.038 22 K CA -0.344 56.049 56.287 0.178 0.000 0.888 22 K CB 1.269 33.854 32.500 0.141 0.000 1.091 22 K HN 0.734 nan 8.250 nan 0.000 0.467 23 A N 4.308 127.319 122.820 0.319 0.000 2.536 23 A HA 0.622 4.941 4.320 -0.002 0.000 0.329 23 A C 0.391 178.169 177.584 0.322 0.000 1.321 23 A CA 0.101 52.307 52.037 0.281 0.000 0.804 23 A CB 0.343 19.503 19.000 0.268 0.000 1.126 23 A HN 1.057 nan 8.150 nan 0.000 0.480 24 G N 2.418 111.352 108.800 0.224 0.000 2.509 24 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.256 24 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.256 24 G C 0.614 175.611 174.900 0.162 0.000 1.152 24 G CA 0.459 45.680 45.100 0.202 0.000 0.951 24 G HN 0.742 nan 8.290 nan 0.000 0.559 25 N N -0.018 118.745 118.700 0.105 0.000 2.336 25 N HA 0.308 5.046 4.740 -0.002 0.000 0.189 25 N C 0.087 175.513 175.510 -0.140 0.000 1.113 25 N CA -0.132 52.828 53.050 -0.149 0.000 0.858 25 N CB 0.206 38.408 38.487 -0.474 0.000 0.970 25 N HN 0.242 nan 8.380 nan 0.000 0.471 26 F N 0.964 121.028 119.950 0.190 0.000 2.379 26 F HA 0.389 4.915 4.527 -0.002 0.000 0.332 26 F C 0.020 175.802 175.800 -0.031 0.000 1.096 26 F CA -0.844 57.219 58.000 0.105 0.000 1.105 26 F CB 0.972 40.027 39.000 0.093 0.000 1.189 26 F HN -0.162 nan 8.300 nan 0.000 0.515 27 L N 3.443 124.592 121.223 -0.124 0.000 2.349 27 L HA 0.523 4.862 4.340 -0.002 0.000 0.278 27 L C -1.627 175.021 176.870 -0.370 0.000 0.996 27 L CA -0.432 54.228 54.840 -0.301 0.000 0.825 27 L CB 0.604 42.163 42.059 -0.834 0.000 1.243 27 L HN 0.352 nan 8.230 nan 0.000 0.412 28 F N 6.100 126.055 119.950 0.009 0.000 2.361 28 F HA 0.506 5.032 4.527 -0.001 0.000 0.364 28 F C 0.201 176.012 175.800 0.019 0.000 1.117 28 F CA -0.385 57.631 58.000 0.027 0.000 1.071 28 F CB 0.904 39.925 39.000 0.035 0.000 1.188 28 F HN 0.240 nan 8.300 nan 0.000 0.464 29 I N 3.353 123.991 120.570 0.112 0.000 2.385 29 I HA 0.474 4.643 4.170 -0.002 0.000 0.294 29 I C 0.440 176.637 176.117 0.133 0.000 0.988 29 I CA -0.859 60.500 61.300 0.099 0.000 1.265 29 I CB 1.374 39.403 38.000 0.048 0.000 1.388 29 I HN 0.615 nan 8.210 nan 0.000 0.480 30 A N 4.454 127.360 122.820 0.143 0.000 2.386 30 A HA 0.496 4.815 4.320 -0.002 0.000 0.248 30 A C 0.730 178.378 177.584 0.107 0.000 1.082 30 A CA -0.189 51.929 52.037 0.136 0.000 0.789 30 A CB 0.125 19.249 19.000 0.207 0.000 1.025 30 A HN 0.898 nan 8.150 nan 0.000 0.490 31 G N 1.254 110.095 108.800 0.069 0.000 2.225 31 G HA2 0.378 4.337 3.960 -0.002 0.000 0.245 31 G HA3 0.378 4.337 3.960 -0.002 0.000 0.245 31 G C -0.120 174.820 174.900 0.067 0.000 1.249 31 G CA -0.064 45.078 45.100 0.070 0.000 0.919 31 G HN 0.632 nan 8.290 nan 0.000 0.486 32 Q N 0.775 120.622 119.800 0.079 0.000 2.282 32 Q HA 0.505 4.844 4.340 -0.002 0.000 0.260 32 Q C 0.459 176.489 176.000 0.050 0.000 0.964 32 Q CA -0.473 55.370 55.803 0.065 0.000 0.880 32 Q CB 2.239 31.010 28.738 0.055 0.000 1.286 32 Q HN 0.731 nan 8.270 nan 0.000 0.445 33 I N -1.153 119.440 120.570 0.039 0.000 2.846 33 I HA 0.581 4.750 4.170 -0.002 0.000 0.307 33 I C -2.172 173.954 176.117 0.014 0.000 1.053 33 I CA -2.906 58.410 61.300 0.027 0.000 1.050 33 I CB 2.470 40.484 38.000 0.023 0.000 1.239 33 I HN 0.255 nan 8.210 nan 0.000 0.439 34 P HA 0.185 nan 4.420 nan 0.000 0.238 34 P C -0.600 176.700 177.300 0.001 0.000 1.679 34 P CA 0.630 63.726 63.100 -0.007 0.000 1.080 34 P CB -0.527 31.166 31.700 -0.011 0.000 1.961 35 I N 0.980 121.555 120.570 0.008 0.000 2.433 35 I HA 0.266 4.435 4.170 -0.002 0.000 0.292 35 I C 0.284 176.406 176.117 0.009 0.000 1.001 35 I CA -0.885 60.423 61.300 0.014 0.000 1.119 35 I CB 1.969 39.986 38.000 0.027 0.000 1.289 35 I HN -0.059 nan 8.210 nan 0.000 0.438 36 D N 8.674 129.078 120.400 0.007 0.000 2.316 36 D HA 0.216 4.855 4.640 -0.002 0.000 0.245 36 D C -1.408 174.897 176.300 0.008 0.000 1.171 36 D CA -2.124 51.878 54.000 0.004 0.000 0.856 36 D CB 1.425 42.226 40.800 0.002 0.000 1.090 36 D HN 0.212 nan 8.370 nan 0.000 0.476 37 P HA -0.211 nan 4.420 nan 0.000 0.218 37 P C 1.053 178.358 177.300 0.008 0.000 1.148 37 P CA 0.917 64.021 63.100 0.007 0.000 0.822 37 P CB 0.387 32.082 31.700 -0.008 0.000 0.784 38 K N 0.207 120.609 120.400 0.004 0.000 2.365 38 K HA -0.041 4.278 4.320 -0.002 0.000 0.199 38 K C 1.779 178.384 176.600 0.008 0.000 1.045 38 K CA 1.647 57.937 56.287 0.005 0.000 0.962 38 K CB -0.798 31.703 32.500 0.001 0.000 0.759 38 K HN 0.291 nan 8.250 nan 0.000 0.469 39 T N -6.475 108.085 114.554 0.009 0.000 2.964 39 T HA 0.260 4.609 4.350 -0.002 0.000 0.250 39 T C 1.463 176.171 174.700 0.014 0.000 0.982 39 T CA 0.464 62.570 62.100 0.010 0.000 0.959 39 T CB 0.370 69.243 68.868 0.008 0.000 1.141 39 T HN 0.144 nan 8.240 nan 0.000 0.494 40 G N 1.540 110.350 108.800 0.017 0.000 2.205 40 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.261 40 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.261 40 G C -0.078 174.833 174.900 0.020 0.000 0.980 40 G CA 0.288 45.401 45.100 0.022 0.000 0.632 40 G HN 0.645 nan 8.290 nan 0.000 0.533 41 E N -0.030 120.178 120.200 0.015 0.000 2.280 41 E HA 0.588 4.937 4.350 -0.002 0.000 0.264 41 E C 0.738 177.345 176.600 0.011 0.000 1.064 41 E CA -0.767 55.640 56.400 0.013 0.000 0.900 41 E CB 1.158 30.864 29.700 0.010 0.000 1.123 41 E HN 0.379 nan 8.360 nan 0.000 0.418 42 I N 1.581 122.157 120.570 0.010 0.000 2.474 42 I HA 0.034 4.203 4.170 -0.002 0.000 0.287 42 I C 0.554 176.673 176.117 0.004 0.000 1.048 42 I CA -0.532 60.773 61.300 0.008 0.000 1.383 42 I CB 0.908 38.914 38.000 0.009 0.000 1.412 42 I HN 0.097 nan 8.210 nan 0.000 0.531 43 V N 5.890 125.805 119.914 0.001 0.000 3.625 43 V HA -0.072 4.047 4.120 -0.002 0.000 0.302 43 V C 0.612 176.706 176.094 -0.001 0.000 1.112 43 V CA -0.495 61.804 62.300 -0.002 0.000 1.173 43 V CB -0.021 31.798 31.823 -0.008 0.000 1.096 43 V HN 0.663 nan 8.190 nan 0.000 0.486 44 K N 1.547 121.947 120.400 -0.001 0.000 2.542 44 K HA 0.121 4.439 4.320 -0.002 0.000 0.276 44 K C 1.029 177.630 176.600 0.002 0.000 0.963 44 K CA 0.914 57.202 56.287 0.001 0.000 0.975 44 K CB -0.234 32.266 32.500 0.000 0.000 0.901 44 K HN 0.916 nan 8.250 nan 0.000 0.506 45 G N 1.656 110.458 108.800 0.004 0.000 3.392 45 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.247 45 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.247 45 G C -0.672 174.232 174.900 0.006 0.000 1.161 45 G CA -0.050 45.054 45.100 0.006 0.000 1.739 45 G HN 0.551 nan 8.290 nan 0.000 0.619 46 D N 0.591 120.994 120.400 0.005 0.000 2.593 46 D HA 0.122 4.761 4.640 -0.002 0.000 0.251 46 D C 1.188 177.490 176.300 0.004 0.000 1.140 46 D CA -0.786 53.217 54.000 0.006 0.000 0.855 46 D CB 1.813 42.616 40.800 0.005 0.000 1.267 46 D HN -0.053 nan 8.370 nan 0.000 0.532 47 I N 5.241 125.819 120.570 0.012 0.000 2.143 47 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 47 I C 2.235 178.352 176.117 0.000 0.000 1.068 47 I CA 1.892 63.201 61.300 0.016 0.000 1.326 47 I CB -0.181 37.840 38.000 0.035 0.000 1.028 47 I HN 0.520 nan 8.210 nan 0.000 0.412 48 K N -0.031 120.370 120.400 0.002 0.000 2.097 48 K HA -0.210 4.108 4.320 -0.002 0.000 0.206 48 K C 1.696 178.275 176.600 -0.034 0.000 1.049 48 K CA 1.946 58.226 56.287 -0.012 0.000 0.933 48 K CB -0.247 32.254 32.500 0.002 0.000 0.717 48 K HN 0.466 nan 8.250 nan 0.000 0.442 49 D N 0.496 120.881 120.400 -0.024 0.000 2.137 49 D HA -0.121 4.518 4.640 -0.002 0.000 0.202 49 D C 2.080 178.353 176.300 -0.045 0.000 0.970 49 D CA 0.926 54.908 54.000 -0.029 0.000 0.837 49 D CB -0.031 40.760 40.800 -0.015 0.000 0.981 49 D HN 0.388 nan 8.370 nan 0.000 0.475 50 Q N 0.528 120.304 119.800 -0.038 0.000 2.020 50 Q HA -0.105 4.233 4.340 -0.002 0.000 0.202 50 Q C 2.255 178.204 176.000 -0.083 0.000 0.982 50 Q CA 1.331 57.109 55.803 -0.043 0.000 0.838 50 Q CB -0.480 28.247 28.738 -0.019 0.000 0.899 50 Q HN 0.215 nan 8.270 nan 0.000 0.423 51 T N 1.173 115.660 114.554 -0.112 0.000 2.665 51 T HA -0.229 4.120 4.350 -0.002 0.000 0.268 51 T C 1.813 176.335 174.700 -0.298 0.000 1.035 51 T CA 1.826 63.794 62.100 -0.221 0.000 1.151 51 T CB -0.276 68.411 68.868 -0.302 0.000 0.862 51 T HN 0.238 nan 8.240 nan 0.000 0.438 52 R N 0.834 121.196 120.500 -0.229 0.000 2.091 52 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 52 R C 2.526 178.711 176.300 -0.191 0.000 1.136 52 R CA 1.636 57.606 56.100 -0.217 0.000 0.959 52 R CB -0.351 29.897 30.300 -0.086 0.000 0.856 52 R HN 0.269 nan 8.270 nan 0.000 0.437 53 Q N -0.215 119.511 119.800 -0.124 0.000 2.079 53 Q HA -0.071 4.268 4.340 -0.002 0.000 0.200 53 Q C 1.901 177.837 176.000 -0.107 0.000 0.974 53 Q CA 1.979 57.731 55.803 -0.085 0.000 0.840 53 Q CB -0.181 28.527 28.738 -0.050 0.000 0.898 53 Q HN 0.260 nan 8.270 nan 0.000 0.430 54 V N 0.494 120.330 119.914 -0.130 0.000 2.343 54 V HA -0.257 3.861 4.120 -0.002 0.000 0.247 54 V C 2.272 178.262 176.094 -0.173 0.000 1.051 54 V CA 1.771 64.003 62.300 -0.113 0.000 1.036 54 V CB -0.575 31.195 31.823 -0.089 0.000 0.654 54 V HN 0.393 nan 8.190 nan 0.000 0.451 55 L N -0.626 120.378 121.223 -0.364 0.000 2.141 55 L HA -0.105 4.233 4.340 -0.002 0.000 0.209 55 L C 2.707 179.364 176.870 -0.354 0.000 1.094 55 L CA 1.142 55.633 54.840 -0.582 0.000 0.763 55 L CB -0.635 40.561 42.059 -1.438 0.000 0.908 55 L HN 0.329 nan 8.230 nan 0.000 0.437 56 E N 0.388 120.457 120.200 -0.219 0.000 2.077 56 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 56 E C 1.926 178.520 176.600 -0.009 0.000 0.989 56 E CA 0.999 57.389 56.400 -0.017 0.000 0.800 56 E CB -0.288 29.410 29.700 -0.003 0.000 0.746 56 E HN 0.502 nan 8.360 nan 0.000 0.452 57 N N 0.924 119.604 118.700 -0.034 0.000 2.120 57 N HA -0.091 4.647 4.740 -0.002 0.000 0.188 57 N C 2.088 177.601 175.510 0.005 0.000 1.024 57 N CA 0.743 53.787 53.050 -0.011 0.000 0.852 57 N CB -0.318 38.166 38.487 -0.005 0.000 1.003 57 N HN 0.221 nan 8.380 nan 0.000 0.424 58 I N 1.026 121.599 120.570 0.005 0.000 2.394 58 I HA -0.217 3.952 4.170 -0.002 0.000 0.251 58 I C 2.401 178.554 176.117 0.060 0.000 1.136 58 I CA 0.898 62.223 61.300 0.042 0.000 1.425 58 I CB -0.162 37.881 38.000 0.071 0.000 1.079 58 I HN 0.150 nan 8.210 nan 0.000 0.425 59 K N 1.501 121.939 120.400 0.064 0.000 2.026 59 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 59 K C 2.238 178.874 176.600 0.060 0.000 1.048 59 K CA 1.490 57.836 56.287 0.099 0.000 0.929 59 K CB -0.092 32.502 32.500 0.156 0.000 0.713 59 K HN 0.264 nan 8.250 nan 0.000 0.439 60 A N 1.168 124.007 122.820 0.032 0.000 1.933 60 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 60 A C 2.042 179.622 177.584 -0.007 0.000 1.175 60 A CA 1.407 53.446 52.037 0.003 0.000 0.628 60 A CB -0.519 18.468 19.000 -0.021 0.000 0.814 60 A HN 0.353 nan 8.150 nan 0.000 0.444 61 I N -0.655 119.914 120.570 -0.001 0.000 2.353 61 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 61 I C 2.355 178.476 176.117 0.007 0.000 1.119 61 I CA 0.742 62.038 61.300 -0.008 0.000 1.417 61 I CB -0.317 37.685 38.000 0.004 0.000 1.078 61 I HN 0.283 nan 8.210 nan 0.000 0.421 62 L N 0.591 121.833 121.223 0.032 0.000 1.989 62 L HA -0.241 4.098 4.340 -0.002 0.000 0.211 62 L C 2.580 179.514 176.870 0.107 0.000 1.071 62 L CA 1.705 56.584 54.840 0.065 0.000 0.749 62 L CB -0.563 41.562 42.059 0.110 0.000 0.890 62 L HN 0.245 nan 8.230 nan 0.000 0.431 63 E N -0.093 120.154 120.200 0.077 0.000 2.058 63 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 63 E C 2.259 178.894 176.600 0.058 0.000 0.997 63 E CA 1.230 57.669 56.400 0.065 0.000 0.801 63 E CB -0.253 29.469 29.700 0.035 0.000 0.746 63 E HN 0.520 nan 8.360 nan 0.000 0.450 64 A N 1.458 124.297 122.820 0.032 0.000 1.908 64 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 64 A C 2.345 179.964 177.584 0.058 0.000 1.181 64 A CA 1.849 53.897 52.037 0.019 0.000 0.627 64 A CB -0.645 18.340 19.000 -0.025 0.000 0.818 64 A HN 0.301 nan 8.150 nan 0.000 0.445 65 A N -2.169 120.705 122.820 0.090 0.000 2.206 65 A HA 0.392 4.710 4.320 -0.002 0.000 0.211 65 A C 1.804 179.554 177.584 0.278 0.000 1.158 65 A CA 1.308 53.439 52.037 0.157 0.000 0.761 65 A CB -0.879 18.164 19.000 0.072 0.000 0.801 65 A HN 1.993 nan 8.150 nan 0.000 0.473 66 G N -2.731 106.194 108.800 0.208 0.000 2.141 66 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.231 66 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.231 66 G C -0.032 174.927 174.900 0.098 0.000 0.984 66 G CA 0.235 45.406 45.100 0.119 0.000 0.660 66 G HN 0.480 nan 8.290 nan 0.000 0.525 67 Y N 0.833 121.127 120.300 -0.011 0.000 2.519 67 Y HA 0.656 5.205 4.550 -0.002 0.000 0.324 67 Y C 1.065 176.969 175.900 0.006 0.000 1.214 67 Y CA -0.125 57.969 58.100 -0.011 0.000 1.260 67 Y CB 1.852 40.309 38.460 -0.006 0.000 1.311 67 Y HN 0.414 nan 8.280 nan 0.000 0.505 68 S N -0.642 115.162 115.700 0.174 0.000 2.709 68 S HA 0.414 4.883 4.470 -0.002 0.000 0.302 68 S C 0.157 174.849 174.600 0.154 0.000 1.127 68 S CA -0.889 57.382 58.200 0.118 0.000 0.905 68 S CB 1.042 64.276 63.200 0.057 0.000 1.151 68 S HN 0.678 nan 8.310 nan 0.000 0.510 69 L N 1.135 122.444 121.223 0.143 0.000 2.131 69 L HA -0.099 4.239 4.340 -0.002 0.000 0.210 69 L C 2.252 179.246 176.870 0.207 0.000 1.092 69 L CA 1.693 56.656 54.840 0.206 0.000 0.759 69 L CB -0.872 41.300 42.059 0.187 0.000 0.903 69 L HN 0.925 nan 8.230 nan 0.000 0.435 70 N N -1.921 116.862 118.700 0.139 0.000 2.571 70 N HA -0.158 4.581 4.740 -0.002 0.000 0.189 70 N C 0.948 176.522 175.510 0.107 0.000 1.154 70 N CA 0.731 53.850 53.050 0.116 0.000 0.907 70 N CB -0.082 38.449 38.487 0.073 0.000 0.977 70 N HN 0.143 nan 8.380 nan 0.000 0.449 71 D N -0.455 120.023 120.400 0.131 0.000 2.360 71 D HA 0.102 4.741 4.640 -0.002 0.000 0.210 71 D C -0.394 176.007 176.300 0.168 0.000 1.047 71 D CA 0.039 54.127 54.000 0.148 0.000 0.854 71 D CB 0.473 41.383 40.800 0.183 0.000 0.936 71 D HN 0.067 nan 8.370 nan 0.000 0.514 72 V N 2.882 122.880 119.914 0.140 0.000 2.479 72 V HA 0.052 4.171 4.120 -0.002 0.000 0.281 72 V C 1.735 177.841 176.094 0.020 0.000 1.031 72 V CA 0.084 62.428 62.300 0.074 0.000 1.038 72 V CB 0.915 32.771 31.823 0.056 0.000 0.981 72 V HN 0.124 nan 8.190 nan 0.000 0.478 73 I N 1.325 121.908 120.570 0.021 0.000 4.035 73 I HA 0.455 4.624 4.170 -0.002 0.000 0.321 73 I C 0.710 176.797 176.117 -0.049 0.000 1.289 73 I CA 0.342 61.645 61.300 0.005 0.000 1.236 73 I CB 0.266 38.304 38.000 0.063 0.000 1.076 73 I HN 0.489 nan 8.210 nan 0.000 0.418 74 K N 1.567 121.919 120.400 -0.079 0.000 2.571 74 K HA 0.558 4.876 4.320 -0.002 0.000 0.252 74 K C -1.876 174.644 176.600 -0.132 0.000 0.956 74 K CA -0.469 55.756 56.287 -0.103 0.000 0.822 74 K CB 3.210 35.675 32.500 -0.059 0.000 1.286 74 K HN -0.048 nan 8.250 nan 0.000 0.439 75 V N 2.758 122.565 119.914 -0.179 0.000 2.495 75 V HA 0.445 4.564 4.120 -0.002 0.000 0.298 75 V C -0.512 175.508 176.094 -0.124 0.000 1.031 75 V CA -0.502 61.699 62.300 -0.165 0.000 0.871 75 V CB 2.013 33.667 31.823 -0.281 0.000 0.988 75 V HN 0.797 nan 8.190 nan 0.000 0.432 76 T N 4.491 118.984 114.554 -0.102 0.000 2.809 76 T HA 0.499 4.848 4.350 -0.002 0.000 0.296 76 T C -0.419 174.127 174.700 -0.256 0.000 1.015 76 T CA -0.294 61.681 62.100 -0.208 0.000 0.954 76 T CB 1.226 69.963 68.868 -0.218 0.000 0.950 76 T HN 0.344 nan 8.240 nan 0.000 0.450 77 V N 4.620 124.371 119.914 -0.272 0.000 2.394 77 V HA 0.430 4.548 4.120 -0.002 0.000 0.282 77 V C -0.971 174.963 176.094 -0.267 0.000 1.031 77 V CA -0.910 61.300 62.300 -0.151 0.000 0.881 77 V CB 0.605 32.428 31.823 -0.001 0.000 0.982 77 V HN 0.803 nan 8.190 nan 0.000 0.451 78 Y N 5.138 125.464 120.300 0.043 0.000 2.334 78 Y HA 0.647 5.196 4.550 -0.002 0.000 0.336 78 Y C 0.108 176.029 175.900 0.034 0.000 0.960 78 Y CA -0.390 57.727 58.100 0.028 0.000 1.164 78 Y CB 1.387 39.857 38.460 0.017 0.000 1.155 78 Y HN 0.462 nan 8.280 nan 0.000 0.478 79 L N 2.404 123.723 121.223 0.160 0.000 2.298 79 L HA 0.671 5.009 4.340 -0.002 0.000 0.268 79 L C 0.867 177.790 176.870 0.087 0.000 1.010 79 L CA -0.610 54.296 54.840 0.109 0.000 0.812 79 L CB 1.253 43.357 42.059 0.077 0.000 1.331 79 L HN 0.660 nan 8.230 nan 0.000 0.450 80 K N 0.318 120.756 120.400 0.064 0.000 2.564 80 K HA 0.329 4.648 4.320 -0.002 0.000 0.204 80 K C -0.223 176.400 176.600 0.038 0.000 1.073 80 K CA 1.042 57.356 56.287 0.046 0.000 1.137 80 K CB -0.341 32.182 32.500 0.037 0.000 1.490 80 K HN 0.797 nan 8.250 nan 0.000 0.466 90 E N 0.626 120.939 120.200 0.189 0.000 2.208 90 E HA -0.099 4.249 4.350 -0.002 0.000 0.193 90 E C 1.523 178.213 176.600 0.150 0.000 0.988 90 E CA 1.358 57.844 56.400 0.144 0.000 0.828 90 E CB 0.185 29.936 29.700 0.084 0.000 0.763 90 E HN 0.434 nan 8.360 nan 0.000 0.478 91 V N -0.604 119.378 119.914 0.113 0.000 2.282 91 V HA -0.312 3.806 4.120 -0.002 0.000 0.249 91 V C 1.975 178.088 176.094 0.032 0.000 1.057 91 V CA 1.902 64.210 62.300 0.013 0.000 1.032 91 V CB -1.582 30.129 31.823 -0.186 0.000 0.645 91 V HN 0.265 nan 8.190 nan 0.000 0.447 92 Y N 1.832 122.155 120.300 0.039 0.000 2.165 92 Y HA -0.055 4.493 4.550 -0.003 0.000 0.286 92 Y C 2.882 178.832 175.900 0.083 0.000 1.155 92 Y CA 1.772 59.901 58.100 0.048 0.000 1.164 92 Y CB -1.007 37.545 38.460 0.154 0.000 0.978 92 Y HN 0.319 nan 8.280 nan 0.000 0.513 93 A N 0.269 123.254 122.820 0.274 0.000 2.070 93 A HA -0.190 4.128 4.320 -0.002 0.000 0.220 93 A C 1.949 179.593 177.584 0.101 0.000 1.159 93 A CA 1.649 53.794 52.037 0.181 0.000 0.656 93 A CB -0.515 18.566 19.000 0.134 0.000 0.800 93 A HN 0.588 nan 8.150 nan 0.000 0.453 94 E N -1.714 118.532 120.200 0.077 0.000 2.158 94 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 94 E C 1.327 177.803 176.600 -0.207 0.000 0.982 94 E CA 1.128 57.495 56.400 -0.055 0.000 0.823 94 E CB -0.177 29.479 29.700 -0.073 0.000 0.766 94 E HN 0.833 nan 8.360 nan 0.000 0.468 95 Y N -1.220 118.910 120.300 -0.283 0.000 2.436 95 Y HA 0.070 4.620 4.550 0.001 0.000 0.288 95 Y C 1.113 176.804 175.900 -0.349 0.000 1.112 95 Y CA 0.306 58.136 58.100 -0.450 0.000 1.220 95 Y CB 0.401 38.363 38.460 -0.830 0.000 1.073 95 Y HN -0.027 nan 8.280 nan 0.000 0.552 96 F N -0.877 119.197 119.950 0.207 0.000 2.708 96 F HA 0.425 4.950 4.527 -0.003 0.000 0.300 96 F C 1.764 177.619 175.800 0.092 0.000 1.118 96 F CA -0.821 57.262 58.000 0.138 0.000 1.307 96 F CB -0.650 38.437 39.000 0.145 0.000 0.986 96 F HN -0.057 nan 8.300 nan 0.000 0.522 97 G N 0.783 109.696 108.800 0.189 0.000 2.639 97 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.216 97 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.216 97 G C 1.537 176.502 174.900 0.107 0.000 1.267 97 G CA 1.370 46.542 45.100 0.121 0.000 0.801 97 G HN 0.407 nan 8.290 nan 0.000 0.592 98 E N -0.234 120.019 120.200 0.089 0.000 2.502 98 E HA 0.315 4.663 4.350 -0.002 0.000 0.194 98 E C 2.185 178.836 176.600 0.086 0.000 1.062 98 E CA 1.216 57.658 56.400 0.070 0.000 0.867 98 E CB -0.257 29.472 29.700 0.047 0.000 0.888 98 E HN 0.436 nan 8.360 nan 0.000 0.510 99 S N -0.030 115.749 115.700 0.131 0.000 2.412 99 S HA 0.035 4.504 4.470 -0.002 0.000 0.223 99 S C 0.774 175.422 174.600 0.081 0.000 1.048 99 S CA 0.649 58.925 58.200 0.127 0.000 0.954 99 S CB -0.131 63.196 63.200 0.212 0.000 0.840 99 S HN 0.481 nan 8.310 nan 0.000 0.503 100 K N 1.799 122.258 120.400 0.099 0.000 4.040 100 K HA -0.124 4.195 4.320 -0.002 0.000 0.279 100 K C -2.723 173.867 176.600 -0.018 0.000 0.890 100 K CA 0.192 56.507 56.287 0.046 0.000 0.782 100 K CB -1.278 31.247 32.500 0.042 0.000 1.613 100 K HN 0.406 nan 8.250 nan 0.000 0.440 101 P HA 0.190 nan 4.420 nan 0.000 0.279 101 P C -0.666 176.565 177.300 -0.116 0.000 1.276 101 P CA -0.678 62.347 63.100 -0.125 0.000 0.801 101 P CB 0.685 32.242 31.700 -0.239 0.000 1.127 102 A N 1.035 123.797 122.820 -0.097 0.000 2.477 102 A HA 0.315 4.633 4.320 -0.002 0.000 0.246 102 A C 0.305 177.822 177.584 -0.112 0.000 1.078 102 A CA 0.127 52.114 52.037 -0.083 0.000 0.770 102 A CB -0.393 18.570 19.000 -0.063 0.000 1.011 102 A HN 0.513 nan 8.150 nan 0.000 0.494 103 R N 1.675 122.114 120.500 -0.102 0.000 2.803 103 R HA 0.706 5.044 4.340 -0.002 0.000 0.276 103 R C -1.890 174.346 176.300 -0.106 0.000 0.978 103 R CA -0.449 55.581 56.100 -0.117 0.000 0.939 103 R CB 1.864 32.094 30.300 -0.116 0.000 1.179 103 R HN 0.510 nan 8.270 nan 0.000 0.472 104 V N 1.861 121.699 119.914 -0.126 0.000 2.733 104 V HA 0.741 4.859 4.120 -0.002 0.000 0.306 104 V C -1.096 174.893 176.094 -0.175 0.000 1.084 104 V CA -0.742 61.477 62.300 -0.134 0.000 0.905 104 V CB 1.740 33.480 31.823 -0.137 0.000 1.010 104 V HN 0.948 nan 8.190 nan 0.000 0.424 105 A N 4.016 126.746 122.820 -0.151 0.000 2.455 105 A HA 1.007 5.326 4.320 -0.002 0.000 0.300 105 A C -0.978 176.540 177.584 -0.110 0.000 1.040 105 A CA -0.452 51.494 52.037 -0.152 0.000 0.697 105 A CB 2.159 21.087 19.000 -0.121 0.000 1.265 105 A HN 1.875 nan 8.150 nan 0.000 0.407 106 V N -0.950 118.907 119.914 -0.096 0.000 3.178 106 V HA 0.778 4.897 4.120 -0.002 0.000 0.302 106 V C -1.035 175.081 176.094 0.036 0.000 1.262 106 V CA -0.909 61.379 62.300 -0.020 0.000 1.030 106 V CB 1.797 33.625 31.823 0.010 0.000 1.074 106 V HN 0.892 nan 8.190 nan 0.000 0.438 107 E N 1.508 121.736 120.200 0.048 0.000 2.191 107 E HA 0.735 5.083 4.350 -0.002 0.000 0.274 107 E C -0.698 175.947 176.600 0.074 0.000 0.948 107 E CA -0.813 55.624 56.400 0.063 0.000 0.802 107 E CB 2.534 32.257 29.700 0.038 0.000 1.137 107 E HN 1.012 nan 8.360 nan 0.000 0.397 108 V N -0.929 119.034 119.914 0.081 0.000 3.126 108 V HA 0.356 4.474 4.120 -0.002 0.000 0.314 108 V C 1.188 177.302 176.094 0.034 0.000 1.138 108 V CA -0.363 61.973 62.300 0.060 0.000 1.034 108 V CB 1.417 33.278 31.823 0.064 0.000 1.075 108 V HN 0.829 nan 8.190 nan 0.000 0.442 109 S N 1.123 116.834 115.700 0.018 0.000 2.351 109 S HA -0.086 4.383 4.470 -0.002 0.000 0.220 109 S C 0.866 175.469 174.600 0.006 0.000 1.035 109 S CA 1.393 59.599 58.200 0.010 0.000 1.031 109 S CB -0.524 62.678 63.200 0.002 0.000 0.928 109 S HN 1.340 nan 8.310 nan 0.000 0.433 110 R N -0.395 120.103 120.500 -0.003 0.000 2.707 110 R HA 0.776 5.115 4.340 -0.002 0.000 0.272 110 R C -1.569 174.717 176.300 -0.022 0.000 1.011 110 R CA -0.840 55.256 56.100 -0.008 0.000 0.893 110 R CB 0.744 31.037 30.300 -0.011 0.000 1.233 110 R HN 0.288 nan 8.270 nan 0.000 0.464 111 L N 1.418 122.630 121.223 -0.018 0.000 2.303 111 L HA 0.657 4.996 4.340 -0.002 0.000 0.266 111 L C -2.094 174.756 176.870 -0.034 0.000 1.011 111 L CA -2.876 51.943 54.840 -0.035 0.000 0.818 111 L CB 2.484 44.536 42.059 -0.011 0.000 1.326 111 L HN 0.539 nan 8.230 nan 0.000 0.435 112 P HA 0.000 nan 4.420 nan 0.000 0.258 112 P C -0.058 177.233 177.300 -0.016 0.000 1.172 112 P CA 0.839 63.917 63.100 -0.038 0.000 0.762 112 P CB 0.191 31.860 31.700 -0.051 0.000 0.764 113 K N 2.979 123.373 120.400 -0.010 0.000 3.230 113 K HA -0.248 4.071 4.320 -0.002 0.000 0.285 113 K C 0.430 177.030 176.600 -0.000 0.000 1.196 113 K CA 1.312 57.598 56.287 -0.001 0.000 0.838 113 K CB -3.039 29.465 32.500 0.006 0.000 1.262 113 K HN 0.694 nan 8.250 nan 0.000 0.492 114 D N -1.851 118.547 120.400 -0.004 0.000 2.704 114 D HA -0.117 4.522 4.640 -0.002 0.000 0.232 114 D C 0.597 176.900 176.300 0.005 0.000 1.183 114 D CA 1.364 55.364 54.000 0.000 0.000 0.647 114 D CB -1.653 39.148 40.800 0.001 0.000 1.013 114 D HN 1.808 nan 8.370 nan 0.000 0.415 115 V N -3.070 116.848 119.914 0.006 0.000 3.336 115 V HA 0.341 4.460 4.120 -0.002 0.000 0.304 115 V C 1.565 177.671 176.094 0.019 0.000 1.073 115 V CA -0.678 61.629 62.300 0.012 0.000 1.074 115 V CB 1.050 32.881 31.823 0.012 0.000 1.161 115 V HN 0.168 nan 8.190 nan 0.000 0.460 116 L N 0.841 122.078 121.223 0.023 0.000 2.375 116 L HA 0.473 4.812 4.340 -0.002 0.000 0.215 116 L C 0.722 177.622 176.870 0.050 0.000 1.108 116 L CA 0.947 55.807 54.840 0.033 0.000 0.830 116 L CB 0.244 42.320 42.059 0.029 0.000 0.959 116 L HN 0.673 nan 8.230 nan 0.000 0.457 117 I N -0.832 119.769 120.570 0.051 0.000 2.842 117 I HA 0.278 4.447 4.170 -0.002 0.000 0.297 117 I C -1.708 174.458 176.117 0.081 0.000 1.380 117 I CA -0.458 60.890 61.300 0.079 0.000 1.018 117 I CB 2.842 40.889 38.000 0.079 0.000 1.311 117 I HN -0.114 nan 8.210 nan 0.000 0.439 118 E N 7.078 127.358 120.200 0.134 0.000 2.275 118 E HA 0.568 4.916 4.350 -0.002 0.000 0.270 118 E C -1.790 174.941 176.600 0.219 0.000 0.882 118 E CA -0.661 55.825 56.400 0.144 0.000 0.758 118 E CB 2.264 32.033 29.700 0.115 0.000 1.195 118 E HN 0.521 nan 8.360 nan 0.000 0.419 119 I N 3.209 123.877 120.570 0.163 0.000 2.465 119 I HA 0.305 4.474 4.170 -0.002 0.000 0.291 119 I C -0.265 175.946 176.117 0.155 0.000 1.014 119 I CA -0.647 60.749 61.300 0.160 0.000 1.093 119 I CB 1.969 40.047 38.000 0.130 0.000 1.267 119 I HN 0.502 nan 8.210 nan 0.000 0.431 120 E N 5.465 125.757 120.200 0.154 0.000 2.195 120 E HA 0.819 5.168 4.350 -0.002 0.000 0.271 120 E C -1.564 175.080 176.600 0.075 0.000 0.923 120 E CA -0.637 55.846 56.400 0.139 0.000 0.790 120 E CB 2.233 32.060 29.700 0.211 0.000 1.155 120 E HN 0.738 nan 8.360 nan 0.000 0.402 121 A N 4.221 127.080 122.820 0.065 0.000 2.594 121 A HA 0.640 4.958 4.320 -0.002 0.000 0.295 121 A C -1.394 176.180 177.584 -0.018 0.000 1.071 121 A CA -0.694 51.353 52.037 0.016 0.000 0.685 121 A CB 1.132 20.150 19.000 0.029 0.000 1.285 121 A HN 0.602 nan 8.150 nan 0.000 0.405 122 I N 0.867 121.396 120.570 -0.068 0.000 2.498 122 I HA 0.654 4.823 4.170 -0.002 0.000 0.290 122 I C 0.262 176.332 176.117 -0.079 0.000 1.032 122 I CA -0.526 60.675 61.300 -0.166 0.000 1.073 122 I CB 2.092 39.979 38.000 -0.188 0.000 1.251 122 I HN 0.855 nan 8.210 nan 0.000 0.426 123 A N 5.365 128.133 122.820 -0.087 0.000 2.423 123 A HA 0.797 5.116 4.320 -0.002 0.000 0.304 123 A C -1.977 175.725 177.584 0.198 0.000 1.104 123 A CA -0.451 51.619 52.037 0.055 0.000 0.757 123 A CB 1.743 20.743 19.000 -0.001 0.000 1.313 123 A HN 0.638 nan 8.150 nan 0.000 0.423 124 Y N 0.557 120.914 120.300 0.095 0.000 2.386 124 Y HA 0.570 5.118 4.550 -0.003 0.000 0.334 124 Y C -0.473 175.407 175.900 -0.034 0.000 1.002 124 Y CA -0.474 57.570 58.100 -0.093 0.000 1.068 124 Y CB 1.705 39.987 38.460 -0.297 0.000 1.203 124 Y HN 0.690 nan 8.280 nan 0.000 0.443 125 K N 4.209 124.218 120.400 -0.652 0.000 2.206 125 K HA 0.356 4.675 4.320 -0.002 0.000 0.264 125 K C -0.545 175.563 176.600 -0.821 0.000 0.967 125 K CA -0.639 55.221 56.287 -0.712 0.000 0.844 125 K CB 1.122 32.999 32.500 -1.039 0.000 1.099 125 K HN 0.731 nan 8.250 nan 0.000 0.441 126 E N 0.000 119.919 120.200 -0.468 0.000 2.725 126 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 126 E CA 0.000 56.221 56.400 -0.299 0.000 0.976 126 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440