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 1l8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 51.936 52.037 -0.168 0.000 0.836 1 A CB 0.000 18.916 19.000 -0.141 0.000 0.831 2 L N 1.231 122.610 121.223 0.261 0.000 2.043 2 L HA -0.185 4.155 4.340 0.001 0.000 0.212 2 L C 2.690 179.682 176.870 0.203 0.000 1.075 2 L CA 2.784 57.800 54.840 0.294 0.000 0.752 2 L CB -0.228 41.909 42.059 0.129 0.000 0.891 2 L HN 0.986 nan 8.230 nan 0.000 0.432 3 W N -0.017 121.353 121.300 0.116 0.000 2.374 3 W HA -0.212 4.449 4.660 0.001 0.000 0.288 3 W C 1.809 178.397 176.519 0.114 0.000 1.218 3 W CA 0.736 58.135 57.345 0.089 0.000 1.245 3 W CB -1.109 28.387 29.460 0.061 0.000 1.126 3 W HN 0.325 nan 8.180 nan 0.000 0.545 4 Q N -0.080 119.183 119.800 -0.895 0.000 2.079 4 Q HA -0.166 4.175 4.340 0.001 0.000 0.200 4 Q C 2.234 178.120 176.000 -0.190 0.000 0.974 4 Q CA 1.722 57.049 55.803 -0.793 0.000 0.840 4 Q CB -0.693 27.418 28.738 -1.046 0.000 0.898 4 Q HN 0.192 nan 8.270 nan 0.000 0.430 5 F N 1.887 121.737 119.950 -0.166 0.000 2.134 5 F HA -0.170 4.358 4.527 0.001 0.000 0.299 5 F C 2.281 178.043 175.800 -0.063 0.000 1.097 5 F CA 1.461 59.415 58.000 -0.077 0.000 1.264 5 F CB -0.265 38.778 39.000 0.071 0.000 1.001 5 F HN -0.113 nan 8.300 nan 0.000 0.479 6 R N -0.391 120.089 120.500 -0.033 0.000 2.083 6 R HA -0.184 4.157 4.340 0.001 0.000 0.237 6 R C 2.626 178.919 176.300 -0.012 0.000 1.137 6 R CA 1.675 57.734 56.100 -0.069 0.000 0.951 6 R CB -0.779 29.563 30.300 0.070 0.000 0.851 6 R HN 0.354 nan 8.270 nan 0.000 0.434 7 S N 0.134 115.876 115.700 0.071 0.000 2.359 7 S HA -0.174 4.296 4.470 0.001 0.000 0.224 7 S C 2.016 176.686 174.600 0.117 0.000 1.035 7 S CA 1.633 59.931 58.200 0.163 0.000 1.018 7 S CB -0.115 63.272 63.200 0.312 0.000 0.876 7 S HN 0.354 nan 8.310 nan 0.000 0.448 8 M N 0.311 119.878 119.600 -0.055 0.000 2.149 8 M HA -0.091 4.390 4.480 0.001 0.000 0.261 8 M C 1.979 178.228 176.300 -0.084 0.000 1.064 8 M CA 1.491 56.717 55.300 -0.123 0.000 1.102 8 M CB -0.591 31.856 32.600 -0.256 0.000 1.369 8 M HN 0.385 nan 8.290 nan 0.000 0.408 9 I N -0.163 120.317 120.570 -0.149 0.000 2.439 9 I HA -0.237 3.933 4.170 0.001 0.000 0.251 9 I C 2.194 178.310 176.117 -0.003 0.000 1.139 9 I CA 1.091 62.320 61.300 -0.119 0.000 1.438 9 I CB -0.325 37.572 38.000 -0.173 0.000 1.085 9 I HN 0.232 nan 8.210 nan 0.000 0.427 10 K N 0.014 120.420 120.400 0.010 0.000 2.155 10 K HA -0.159 4.162 4.320 0.001 0.000 0.203 10 K C 2.312 178.934 176.600 0.037 0.000 1.052 10 K CA 1.417 57.717 56.287 0.021 0.000 0.948 10 K CB -0.408 32.109 32.500 0.030 0.000 0.728 10 K HN 0.443 nan 8.250 nan 0.000 0.448 11 c N 1.035 119.674 118.600 0.065 0.000 2.453 11 c HA 0.039 4.609 4.570 0.001 0.000 0.277 11 c C 2.812 176.931 174.090 0.049 0.000 1.262 11 c CA 1.189 57.569 56.329 0.084 0.000 1.718 11 c CB -0.742 41.869 42.510 0.169 0.000 2.031 11 c HN 0.489 nan 8.230 nan 0.000 0.480 12 A N -0.224 122.613 122.820 0.028 0.000 2.067 12 A HA 0.332 4.653 4.320 0.001 0.000 0.217 12 A C 0.927 178.526 177.584 0.024 0.000 1.156 12 A CA 0.956 53.002 52.037 0.015 0.000 0.683 12 A CB -0.352 18.638 19.000 -0.016 0.000 0.808 12 A HN 0.687 nan 8.150 nan 0.000 0.455 13 I N -0.893 119.696 120.570 0.031 0.000 2.583 13 I HA 0.232 4.402 4.170 0.001 0.000 0.276 13 I C -2.230 173.892 176.117 0.008 0.000 1.089 13 I CA -1.913 59.410 61.300 0.038 0.000 1.103 13 I CB 1.875 39.930 38.000 0.091 0.000 1.209 13 I HN -0.082 nan 8.210 nan 0.000 0.484 14 P HA -0.251 nan 4.420 nan 0.000 0.229 14 P C 1.346 178.612 177.300 -0.057 0.000 0.791 14 P CA 1.776 64.865 63.100 -0.018 0.000 1.091 14 P CB 0.115 31.807 31.700 -0.014 0.000 0.715 15 G N -1.413 107.338 108.800 -0.081 0.000 3.379 15 G HA2 0.162 4.123 3.960 0.001 0.000 0.253 15 G HA3 0.162 4.123 3.960 0.001 0.000 0.253 15 G C 0.021 174.724 174.900 -0.328 0.000 1.262 15 G CA 0.120 45.127 45.100 -0.155 0.000 0.959 15 G HN 0.435 nan 8.290 nan 0.000 0.524 16 S N -0.162 115.386 115.700 -0.254 0.000 2.579 16 S HA 0.188 4.659 4.470 0.001 0.000 0.275 16 S C -0.121 174.154 174.600 -0.541 0.000 1.345 16 S CA -0.442 57.595 58.200 -0.273 0.000 1.031 16 S CB 0.867 64.054 63.200 -0.021 0.000 0.892 16 S HN 0.390 nan 8.310 nan 0.000 0.529 17 H N 1.915 120.928 119.070 -0.094 0.000 2.643 17 H HA 0.255 4.812 4.556 0.001 0.000 0.259 17 H C -2.085 173.207 175.328 -0.060 0.000 1.298 17 H CA -1.835 54.173 56.048 -0.068 0.000 1.301 17 H CB 0.632 30.338 29.762 -0.093 0.000 1.422 17 H HN 0.498 nan 8.280 nan 0.000 0.521 18 P HA -0.165 nan 4.420 nan 0.000 0.214 18 P C 1.766 179.150 177.300 0.140 0.000 1.163 18 P CA 0.965 64.175 63.100 0.184 0.000 0.883 18 P CB 0.418 32.187 31.700 0.115 0.000 0.788 19 L N -1.807 119.469 121.223 0.088 0.000 2.131 19 L HA -0.101 4.239 4.340 0.001 0.000 0.210 19 L C 2.561 179.456 176.870 0.041 0.000 1.092 19 L CA 1.372 56.255 54.840 0.072 0.000 0.759 19 L CB -0.689 41.405 42.059 0.059 0.000 0.903 19 L HN 0.043 nan 8.230 nan 0.000 0.435 20 M N -0.651 118.960 119.600 0.018 0.000 2.447 20 M HA -0.104 4.376 4.480 0.001 0.000 0.264 20 M C 1.108 177.360 176.300 -0.080 0.000 1.095 20 M CA 1.390 56.679 55.300 -0.019 0.000 1.125 20 M CB 0.084 32.661 32.600 -0.038 0.000 1.389 20 M HN 0.121 nan 8.290 nan 0.000 0.459 21 D N -0.231 120.038 120.400 -0.219 0.000 2.259 21 D HA 0.022 4.663 4.640 0.001 0.000 0.216 21 D C 1.272 177.312 176.300 -0.433 0.000 0.961 21 D CA 1.265 54.959 54.000 -0.511 0.000 0.878 21 D CB -0.023 40.049 40.800 -1.213 0.000 1.009 21 D HN 0.384 nan 8.370 nan 0.000 0.490 22 F N 0.457 120.398 119.950 -0.015 0.000 2.694 22 F HA 0.158 4.686 4.527 0.001 0.000 0.292 22 F C 0.993 176.791 175.800 -0.003 0.000 1.121 22 F CA -0.575 57.349 58.000 -0.126 0.000 1.352 22 F CB -0.279 38.546 39.000 -0.291 0.000 1.107 22 F HN -0.198 nan 8.300 nan 0.000 0.597 23 N N 1.504 120.315 118.700 0.185 0.000 2.492 23 N HA -0.077 4.664 4.740 0.001 0.000 0.262 23 N C 0.028 175.624 175.510 0.143 0.000 1.202 23 N CA 0.192 53.332 53.050 0.150 0.000 0.926 23 N CB 0.193 38.742 38.487 0.104 0.000 1.078 23 N HN 0.158 nan 8.380 nan 0.000 0.454 24 N N 1.960 120.741 118.700 0.135 0.000 2.727 24 N HA -0.279 4.462 4.740 0.001 0.000 0.251 24 N C -2.098 173.498 175.510 0.142 0.000 1.040 24 N CA 0.784 53.898 53.050 0.107 0.000 0.712 24 N CB -1.684 36.847 38.487 0.073 0.000 0.912 24 N HN 0.587 nan 8.380 nan 0.000 0.545 25 Y N 0.212 120.533 120.300 0.034 0.000 2.376 25 Y HA 0.558 5.109 4.550 0.001 0.000 0.340 25 Y C 1.153 177.060 175.900 0.011 0.000 0.965 25 Y CA 0.679 58.782 58.100 0.006 0.000 1.078 25 Y CB 1.248 39.702 38.460 -0.011 0.000 1.193 25 Y HN 0.498 nan 8.280 nan 0.000 0.452 26 G N 2.782 111.313 108.800 -0.448 0.000 2.578 26 G HA2 -0.337 3.624 3.960 0.001 0.000 0.275 26 G HA3 -0.337 3.624 3.960 0.001 0.000 0.275 26 G C 0.692 175.536 174.900 -0.092 0.000 1.271 26 G CA 0.118 45.042 45.100 -0.295 0.000 0.941 26 G HN 0.923 nan 8.290 nan 0.000 0.564 27 c N -1.359 117.228 118.600 -0.023 0.000 2.634 27 c HA 0.411 4.981 4.570 0.001 0.000 0.268 27 c C 1.925 175.867 174.090 -0.248 0.000 1.322 27 c CA 1.298 57.561 56.329 -0.110 0.000 1.737 27 c CB -1.035 41.406 42.510 -0.115 0.000 1.976 27 c HN 0.493 nan 8.230 nan 0.000 0.547 28 Y N -1.570 118.770 120.300 0.066 0.000 2.423 28 Y HA 0.245 4.796 4.550 0.001 0.000 0.257 28 Y C 1.269 177.254 175.900 0.142 0.000 1.087 28 Y CA -0.316 57.844 58.100 0.101 0.000 1.258 28 Y CB -0.023 38.497 38.460 0.100 0.000 1.237 28 Y HN 0.091 nan 8.280 nan 0.000 0.517 29 c N 2.313 121.085 118.600 0.287 0.000 2.416 29 c HA 0.702 5.272 4.570 0.001 0.000 0.355 29 c C 1.104 175.319 174.090 0.208 0.000 1.211 29 c CA 0.285 56.771 56.329 0.262 0.000 1.699 29 c CB -1.187 41.479 42.510 0.260 0.000 2.310 29 c HN 0.769 nan 8.230 nan 0.000 0.539 30 G N 2.990 111.913 108.800 0.207 0.000 2.278 30 G HA2 0.101 4.062 3.960 0.001 0.000 0.265 30 G HA3 0.101 4.062 3.960 0.001 0.000 0.265 30 G C -1.238 173.758 174.900 0.161 0.000 1.329 30 G CA -0.897 44.296 45.100 0.154 0.000 1.017 30 G HN 0.511 nan 8.290 nan 0.000 0.472 31 L N 0.932 122.226 121.223 0.118 0.000 2.469 31 L HA 0.574 4.914 4.340 0.001 0.000 0.253 31 L C 1.971 178.890 176.870 0.081 0.000 1.143 31 L CA 1.217 56.132 54.840 0.124 0.000 0.804 31 L CB 0.620 42.740 42.059 0.103 0.000 1.214 31 L HN 2.213 nan 8.230 nan 0.000 0.476 32 G N 0.881 109.728 108.800 0.078 0.000 2.950 32 G HA2 -0.228 3.733 3.960 0.001 0.000 0.299 32 G HA3 -0.228 3.733 3.960 0.001 0.000 0.299 32 G C 0.567 175.456 174.900 -0.019 0.000 1.310 32 G CA 0.160 45.273 45.100 0.021 0.000 0.994 32 G HN 1.721 nan 8.290 nan 0.000 0.575 33 G N -0.887 107.816 108.800 -0.162 0.000 2.883 33 G HA2 0.401 4.362 3.960 0.001 0.000 0.219 33 G HA3 0.401 4.362 3.960 0.001 0.000 0.219 33 G C 0.008 174.561 174.900 -0.579 0.000 0.908 33 G CA 1.525 46.308 45.100 -0.529 0.000 0.978 33 G HN 2.366 nan 8.290 nan 0.000 0.365 34 S N 1.568 116.820 115.700 -0.746 0.000 2.556 34 S HA 1.053 5.524 4.470 0.001 0.000 0.271 34 S C 0.655 175.076 174.600 -0.299 0.000 1.135 34 S CA 1.081 59.081 58.200 -0.332 0.000 0.858 34 S CB 1.691 64.806 63.200 -0.143 0.000 1.114 34 S HN 2.926 nan 8.310 nan 0.000 0.468 35 G N 1.718 110.518 108.800 -0.001 0.000 2.548 35 G HA2 -0.079 3.881 3.960 0.001 0.000 0.208 35 G HA3 -0.079 3.881 3.960 0.001 0.000 0.208 35 G C -0.537 174.502 174.900 0.231 0.000 1.308 35 G CA -0.296 44.851 45.100 0.080 0.000 0.924 35 G HN 1.287 nan 8.290 nan 0.000 0.540 36 T N 3.529 118.178 114.554 0.158 0.000 2.729 36 T HA 0.555 4.905 4.350 0.001 0.000 0.296 36 T C -2.138 172.669 174.700 0.179 0.000 0.928 36 T CA -0.344 61.841 62.100 0.142 0.000 1.045 36 T CB 1.344 70.253 68.868 0.068 0.000 0.902 36 T HN 0.535 nan 8.240 nan 0.000 0.500 37 P HA 0.076 nan 4.420 nan 0.000 0.268 37 P C 1.122 178.447 177.300 0.041 0.000 1.205 37 P CA -0.459 62.755 63.100 0.189 0.000 0.771 37 P CB 0.505 32.223 31.700 0.030 0.000 0.858 38 V N -1.248 118.638 119.914 -0.047 0.000 3.541 38 V HA 0.100 4.221 4.120 0.001 0.000 0.267 38 V C 0.083 176.089 176.094 -0.148 0.000 1.213 38 V CA 1.151 63.318 62.300 -0.222 0.000 1.149 38 V CB -1.174 30.288 31.823 -0.602 0.000 0.822 38 V HN 0.629 nan 8.190 nan 0.000 0.462 39 D N -2.364 118.040 120.400 0.006 0.000 2.779 39 D HA 0.128 4.768 4.640 0.001 0.000 0.331 39 D C 0.799 177.159 176.300 0.100 0.000 1.331 39 D CA -0.067 53.992 54.000 0.098 0.000 0.866 39 D CB 0.794 41.728 40.800 0.224 0.000 1.409 39 D HN -0.037 nan 8.370 nan 0.000 0.486 40 E N -0.975 119.285 120.200 0.099 0.000 2.097 40 E HA -0.209 4.141 4.350 0.001 0.000 0.196 40 E C 1.787 178.448 176.600 0.102 0.000 1.000 40 E CA 1.079 57.529 56.400 0.082 0.000 0.804 40 E CB -0.006 29.739 29.700 0.075 0.000 0.740 40 E HN 0.351 nan 8.360 nan 0.000 0.454 41 L N 1.621 122.921 121.223 0.128 0.000 2.017 41 L HA -0.185 4.156 4.340 0.001 0.000 0.208 41 L C 1.896 178.850 176.870 0.139 0.000 1.073 41 L CA 2.157 57.050 54.840 0.089 0.000 0.745 41 L CB -0.864 41.181 42.059 -0.024 0.000 0.894 41 L HN 0.129 nan 8.230 nan 0.000 0.432 42 D N -0.605 119.938 120.400 0.239 0.000 2.123 42 D HA -0.198 4.443 4.640 0.001 0.000 0.196 42 D C 2.333 178.709 176.300 0.127 0.000 0.992 42 D CA 1.166 55.307 54.000 0.235 0.000 0.833 42 D CB 0.023 40.943 40.800 0.199 0.000 0.954 42 D HN 0.301 nan 8.370 nan 0.000 0.455 43 R N -0.382 120.157 120.500 0.065 0.000 2.105 43 R HA -0.113 4.228 4.340 0.001 0.000 0.239 43 R C 2.599 178.917 176.300 0.029 0.000 1.135 43 R CA 1.158 57.251 56.100 -0.012 0.000 0.967 43 R CB -0.614 29.681 30.300 -0.007 0.000 0.861 43 R HN 0.324 nan 8.270 nan 0.000 0.442 44 c N -0.036 118.632 118.600 0.114 0.000 2.393 44 c HA -0.205 4.365 4.570 0.001 0.000 0.276 44 c C 2.976 177.209 174.090 0.239 0.000 1.215 44 c CA 0.439 56.880 56.329 0.187 0.000 1.743 44 c CB -1.064 41.672 42.510 0.377 0.000 2.044 44 c HN 0.613 nan 8.230 nan 0.000 0.464 45 c N 0.239 119.020 118.600 0.302 0.000 2.429 45 c HA -0.136 4.435 4.570 0.001 0.000 0.277 45 c C 2.712 176.920 174.090 0.197 0.000 1.262 45 c CA 1.257 57.774 56.329 0.314 0.000 1.733 45 c CB -1.485 41.222 42.510 0.328 0.000 2.010 45 c HN 0.676 nan 8.230 nan 0.000 0.483 46 E N 0.527 120.731 120.200 0.007 0.000 2.106 46 E HA -0.183 4.168 4.350 0.001 0.000 0.192 46 E C 1.967 178.500 176.600 -0.113 0.000 0.984 46 E CA 1.478 57.722 56.400 -0.261 0.000 0.806 46 E CB -0.095 29.078 29.700 -0.879 0.000 0.750 46 E HN 0.573 nan 8.360 nan 0.000 0.458 47 T N 0.328 114.844 114.554 -0.064 0.000 2.746 47 T HA -0.181 4.170 4.350 0.001 0.000 0.267 47 T C 1.633 176.298 174.700 -0.058 0.000 1.039 47 T CA 1.230 63.297 62.100 -0.055 0.000 1.142 47 T CB -0.460 68.382 68.868 -0.043 0.000 0.866 47 T HN 0.352 nan 8.240 nan 0.000 0.444 48 H N 1.431 120.428 119.070 -0.122 0.000 2.353 48 H HA -0.126 4.430 4.556 0.001 0.000 0.298 48 H C 1.684 176.863 175.328 -0.249 0.000 1.103 48 H CA 1.815 57.717 56.048 -0.243 0.000 1.293 48 H CB -0.092 29.517 29.762 -0.256 0.000 1.372 48 H HN 0.304 nan 8.280 nan 0.000 0.501 49 D N 0.276 120.652 120.400 -0.040 0.000 2.144 49 D HA -0.126 4.515 4.640 0.001 0.000 0.199 49 D C 1.893 178.180 176.300 -0.022 0.000 0.984 49 D CA 0.636 54.628 54.000 -0.012 0.000 0.834 49 D CB -0.317 40.575 40.800 0.153 0.000 0.955 49 D HN 0.415 nan 8.370 nan 0.000 0.465 50 N N 0.341 119.023 118.700 -0.029 0.000 2.244 50 N HA -0.114 4.626 4.740 0.001 0.000 0.183 50 N C 1.899 177.405 175.510 -0.008 0.000 1.016 50 N CA 0.328 53.371 53.050 -0.011 0.000 0.866 50 N CB -0.722 37.751 38.487 -0.025 0.000 0.980 50 N HN 0.222 nan 8.380 nan 0.000 0.430 51 c N 0.216 118.768 118.600 -0.080 0.000 2.446 51 c HA -0.049 4.522 4.570 0.001 0.000 0.277 51 c C 2.359 176.515 174.090 0.110 0.000 1.275 51 c CA 0.258 56.556 56.329 -0.052 0.000 1.727 51 c CB -1.263 41.087 42.510 -0.266 0.000 2.010 51 c HN 0.339 nan 8.230 nan 0.000 0.486 52 Y N 1.409 121.553 120.300 -0.261 0.000 2.293 52 Y HA 0.001 4.552 4.550 0.001 0.000 0.291 52 Y C 2.712 178.560 175.900 -0.086 0.000 1.137 52 Y CA 1.054 59.026 58.100 -0.212 0.000 1.202 52 Y CB -0.717 37.542 38.460 -0.334 0.000 0.990 52 Y HN 0.375 nan 8.280 nan 0.000 0.537 53 R N 0.005 120.565 120.500 0.100 0.000 2.073 53 R HA -0.153 4.188 4.340 0.001 0.000 0.234 53 R C 1.587 177.900 176.300 0.021 0.000 1.134 53 R CA 1.614 57.744 56.100 0.049 0.000 0.952 53 R CB -0.518 29.809 30.300 0.044 0.000 0.850 53 R HN 0.306 nan 8.270 nan 0.000 0.433 54 D N 0.782 121.216 120.400 0.056 0.000 2.182 54 D HA -0.127 4.513 4.640 0.001 0.000 0.201 54 D C 1.764 178.005 176.300 -0.098 0.000 0.986 54 D CA 1.341 55.354 54.000 0.022 0.000 0.847 54 D CB -0.240 40.650 40.800 0.150 0.000 0.942 54 D HN 0.235 nan 8.370 nan 0.000 0.467 55 A N 1.231 124.072 122.820 0.035 0.000 1.877 55 A HA -0.199 4.122 4.320 0.001 0.000 0.216 55 A C 2.054 179.531 177.584 -0.177 0.000 1.186 55 A CA 1.360 53.331 52.037 -0.109 0.000 0.620 55 A CB -0.241 18.774 19.000 0.026 0.000 0.822 55 A HN 0.001 nan 8.150 nan 0.000 0.443 56 K N 0.095 120.427 120.400 -0.112 0.000 2.211 56 K HA -0.079 4.242 4.320 0.001 0.000 0.203 56 K C 1.296 177.826 176.600 -0.117 0.000 1.050 56 K CA 1.473 57.697 56.287 -0.105 0.000 0.945 56 K CB -0.641 31.821 32.500 -0.064 0.000 0.732 56 K HN 0.676 nan 8.250 nan 0.000 0.451 57 N N 0.208 118.834 118.700 -0.123 0.000 2.467 57 N HA 0.010 4.751 4.740 0.001 0.000 0.184 57 N C 0.123 175.526 175.510 -0.178 0.000 1.106 57 N CA -0.200 52.774 53.050 -0.127 0.000 0.892 57 N CB 0.306 38.733 38.487 -0.100 0.000 0.969 57 N HN 0.023 nan 8.380 nan 0.000 0.454 58 L N 1.253 122.325 121.223 -0.252 0.000 2.360 58 L HA -0.010 4.331 4.340 0.001 0.000 0.276 58 L C 1.077 177.810 176.870 -0.228 0.000 1.121 58 L CA 0.183 54.834 54.840 -0.316 0.000 0.845 58 L CB 1.007 42.747 42.059 -0.532 0.000 1.143 58 L HN 0.126 nan 8.230 nan 0.000 0.452 59 D N 1.433 121.719 120.400 -0.190 0.000 2.158 59 D HA -0.202 4.438 4.640 0.001 0.000 0.197 59 D C 1.760 177.968 176.300 -0.153 0.000 0.995 59 D CA 1.655 55.558 54.000 -0.161 0.000 0.846 59 D CB 0.499 41.223 40.800 -0.126 0.000 0.941 59 D HN 0.559 nan 8.370 nan 0.000 0.456 60 S N -1.324 114.291 115.700 -0.142 0.000 2.469 60 S HA -0.113 4.358 4.470 0.001 0.000 0.238 60 S C 1.508 176.063 174.600 -0.075 0.000 0.998 60 S CA 0.717 58.863 58.200 -0.090 0.000 0.957 60 S CB -0.152 62.998 63.200 -0.085 0.000 0.764 60 S HN 0.478 nan 8.310 nan 0.000 0.514 61 c N 1.839 120.363 118.600 -0.127 0.000 2.780 61 c HA 0.189 4.759 4.570 0.001 0.000 0.287 61 c C 2.101 176.119 174.090 -0.121 0.000 1.288 61 c CA -0.906 55.365 56.329 -0.098 0.000 1.713 61 c CB -1.153 41.279 42.510 -0.131 0.000 1.955 61 c HN 0.680 nan 8.230 nan 0.000 0.613 62 K N 0.488 120.763 120.400 -0.209 0.000 2.211 62 K HA -0.122 4.198 4.320 0.001 0.000 0.204 62 K C 1.053 177.432 176.600 -0.369 0.000 1.047 62 K CA 1.799 57.879 56.287 -0.346 0.000 0.935 62 K CB -0.431 31.750 32.500 -0.532 0.000 0.728 62 K HN 0.458 nan 8.250 nan 0.000 0.452 63 F N 1.190 121.120 119.950 -0.033 0.000 2.765 63 F HA 0.188 4.716 4.527 0.001 0.000 0.302 63 F C 0.653 176.441 175.800 -0.021 0.000 1.111 63 F CA -0.962 57.025 58.000 -0.022 0.000 1.359 63 F CB 0.437 39.428 39.000 -0.016 0.000 1.097 63 F HN -0.016 nan 8.300 nan 0.000 0.577 64 L N 0.868 122.145 121.223 0.091 0.000 2.283 64 L HA 0.251 4.592 4.340 0.001 0.000 0.287 64 L C 0.847 177.728 176.870 0.018 0.000 1.073 64 L CA -0.167 54.702 54.840 0.048 0.000 0.822 64 L CB 0.846 42.911 42.059 0.010 0.000 1.186 64 L HN 0.064 nan 8.230 nan 0.000 0.436 65 V N 0.581 120.518 119.914 0.037 0.000 2.949 65 V HA 0.190 4.310 4.120 0.001 0.000 0.245 65 V C 1.069 177.176 176.094 0.022 0.000 1.086 65 V CA 0.307 62.622 62.300 0.025 0.000 1.097 65 V CB -0.665 31.182 31.823 0.040 0.000 0.762 65 V HN 0.753 nan 8.190 nan 0.000 0.470 66 D N 1.966 122.384 120.400 0.029 0.000 2.376 66 D HA 0.159 4.800 4.640 0.001 0.000 0.268 66 D C 0.107 176.421 176.300 0.024 0.000 1.252 66 D CA 0.243 54.265 54.000 0.036 0.000 1.041 66 D CB 0.444 41.274 40.800 0.049 0.000 1.109 66 D HN 0.540 nan 8.370 nan 0.000 0.552 67 N N -0.823 117.904 118.700 0.045 0.000 2.478 67 N HA 0.215 4.956 4.740 0.001 0.000 0.275 67 N C -2.518 172.950 175.510 -0.071 0.000 1.221 67 N CA -1.402 51.656 53.050 0.013 0.000 0.979 67 N CB 0.101 38.645 38.487 0.095 0.000 1.202 67 N HN -0.105 nan 8.380 nan 0.000 0.564 68 P HA 0.000 nan 4.420 nan 0.000 0.230 68 P C 0.409 177.482 177.300 -0.379 0.000 1.158 68 P CA 0.859 63.643 63.100 -0.527 0.000 0.769 68 P CB -0.137 30.823 31.700 -1.233 0.000 0.807 69 Y N -0.283 120.002 120.300 -0.025 0.000 2.616 69 Y HA -0.064 4.486 4.550 0.001 0.000 0.296 69 Y C 2.091 178.040 175.900 0.082 0.000 1.154 69 Y CA 1.271 59.461 58.100 0.150 0.000 1.325 69 Y CB -1.298 37.325 38.460 0.272 0.000 1.007 69 Y HN 0.090 nan 8.280 nan 0.000 0.542 70 T N -3.127 111.523 114.554 0.161 0.000 3.069 70 T HA 0.078 4.429 4.350 0.001 0.000 0.252 70 T C 0.320 175.058 174.700 0.064 0.000 1.053 70 T CA -0.233 61.939 62.100 0.121 0.000 0.964 70 T CB -0.164 68.766 68.868 0.104 0.000 1.005 70 T HN 0.152 nan 8.240 nan 0.000 0.532 71 E N 2.232 122.442 120.200 0.016 0.000 2.089 71 E HA 0.413 4.764 4.350 0.001 0.000 0.284 71 E C -0.632 175.943 176.600 -0.041 0.000 1.023 71 E CA -0.416 55.985 56.400 0.002 0.000 0.819 71 E CB 0.671 30.361 29.700 -0.017 0.000 1.076 71 E HN 0.304 nan 8.360 nan 0.000 0.396 72 S N 3.903 119.585 115.700 -0.030 0.000 2.601 72 S HA 0.425 4.896 4.470 0.001 0.000 0.271 72 S C -0.580 173.980 174.600 -0.067 0.000 1.305 72 S CA -0.544 57.570 58.200 -0.144 0.000 1.022 72 S CB 0.199 63.406 63.200 0.011 0.000 0.940 72 S HN 0.562 nan 8.310 nan 0.000 0.525 73 Y N -1.253 119.067 120.300 0.035 0.000 2.876 73 Y HA 0.820 5.371 4.550 0.001 0.000 0.317 73 Y C -0.226 175.716 175.900 0.070 0.000 1.369 73 Y CA -1.756 56.367 58.100 0.039 0.000 1.101 73 Y CB 0.525 38.991 38.460 0.010 0.000 1.346 73 Y HN 0.503 nan 8.280 nan 0.000 0.505 74 S N 0.502 116.443 115.700 0.402 0.000 2.449 74 S HA 0.686 5.157 4.470 0.001 0.000 0.310 74 S C -1.590 173.215 174.600 0.342 0.000 1.096 74 S CA -0.389 57.990 58.200 0.297 0.000 1.095 74 S CB -0.002 63.296 63.200 0.163 0.000 1.007 74 S HN 0.863 nan 8.310 nan 0.000 0.474 75 Y N 2.019 122.419 120.300 0.167 0.000 2.609 75 Y HA 0.767 5.318 4.550 0.001 0.000 0.336 75 Y C -1.202 174.741 175.900 0.073 0.000 1.129 75 Y CA -0.682 57.473 58.100 0.091 0.000 1.040 75 Y CB 0.959 39.479 38.460 0.100 0.000 1.310 75 Y HN 0.521 nan 8.280 nan 0.000 0.460 76 S N 1.556 116.977 115.700 -0.464 0.000 2.627 76 S HA 0.651 5.122 4.470 0.001 0.000 0.283 76 S C -1.737 172.667 174.600 -0.326 0.000 1.127 76 S CA -0.749 57.140 58.200 -0.519 0.000 0.863 76 S CB 1.581 64.670 63.200 -0.186 0.000 1.121 76 S HN 0.972 nan 8.310 nan 0.000 0.479 77 c N 1.462 119.929 118.600 -0.223 0.000 2.507 77 c HA 0.884 5.455 4.570 0.001 0.000 0.319 77 c C -0.288 173.795 174.090 -0.012 0.000 1.208 77 c CA -0.123 56.198 56.329 -0.013 0.000 1.619 77 c CB 0.931 43.465 42.510 0.039 0.000 2.230 77 c HN 0.811 nan 8.230 nan 0.000 0.492 78 S N 4.434 120.143 115.700 0.016 0.000 2.776 78 S HA 0.385 4.855 4.470 0.001 0.000 0.284 78 S C -0.471 174.138 174.600 0.014 0.000 1.160 78 S CA -0.263 57.941 58.200 0.007 0.000 1.051 78 S CB 0.211 63.411 63.200 0.000 0.000 1.037 78 S HN 1.054 nan 8.310 nan 0.000 0.485 79 N N 3.457 122.165 118.700 0.013 0.000 2.669 79 N HA -0.193 4.547 4.740 0.001 0.000 0.266 79 N C 0.558 176.079 175.510 0.019 0.000 1.024 79 N CA 2.255 55.314 53.050 0.014 0.000 0.766 79 N CB -1.395 37.097 38.487 0.010 0.000 0.898 79 N HN 1.562 nan 8.380 nan 0.000 0.548 80 T N -3.929 110.641 114.554 0.027 0.000 5.888 80 T HA -0.272 4.079 4.350 0.001 0.000 0.275 80 T C -0.373 174.348 174.700 0.034 0.000 2.123 80 T CA 1.544 63.663 62.100 0.031 0.000 3.523 80 T CB -1.114 67.767 68.868 0.021 0.000 1.240 80 T HN 0.424 nan 8.240 nan 0.000 1.133 81 E N 0.703 120.926 120.200 0.038 0.000 2.129 81 E HA 0.659 5.010 4.350 0.001 0.000 0.268 81 E C 0.322 176.963 176.600 0.068 0.000 0.900 81 E CA -0.799 55.623 56.400 0.037 0.000 0.755 81 E CB 1.330 31.044 29.700 0.022 0.000 1.117 81 E HN 0.679 nan 8.360 nan 0.000 0.410 82 I N 1.737 122.357 120.570 0.083 0.000 2.428 82 I HA 0.157 4.328 4.170 0.001 0.000 0.289 82 I C 0.537 176.727 176.117 0.122 0.000 1.019 82 I CA 0.150 61.549 61.300 0.166 0.000 1.351 82 I CB 1.025 39.092 38.000 0.111 0.000 1.412 82 I HN 0.123 nan 8.210 nan 0.000 0.513 83 T N 5.189 119.858 114.554 0.191 0.000 2.815 83 T HA 0.268 4.619 4.350 0.001 0.000 0.289 83 T C -0.678 174.113 174.700 0.150 0.000 1.000 83 T CA -0.324 61.841 62.100 0.107 0.000 0.958 83 T CB 0.602 69.498 68.868 0.046 0.000 0.944 83 T HN 0.519 nan 8.240 nan 0.000 0.442 84 c N 4.890 123.520 118.600 0.050 0.000 2.442 84 c HA 0.309 4.879 4.570 0.001 0.000 0.362 84 c C 1.167 175.269 174.090 0.020 0.000 1.242 84 c CA -1.130 55.202 56.329 0.005 0.000 1.741 84 c CB -1.156 41.286 42.510 -0.113 0.000 2.378 84 c HN 0.757 nan 8.230 nan 0.000 0.549 85 N N 1.863 120.596 118.700 0.054 0.000 2.458 85 N HA -0.042 4.698 4.740 0.001 0.000 0.258 85 N C 1.372 176.899 175.510 0.028 0.000 1.219 85 N CA 0.381 53.456 53.050 0.041 0.000 0.902 85 N CB 1.051 39.571 38.487 0.055 0.000 1.076 85 N HN 0.809 nan 8.380 nan 0.000 0.455 86 S N 3.385 119.097 115.700 0.019 0.000 2.440 86 S HA -0.258 4.213 4.470 0.001 0.000 0.238 86 S C 1.541 176.155 174.600 0.024 0.000 1.010 86 S CA 1.422 59.631 58.200 0.015 0.000 0.972 86 S CB -0.259 62.948 63.200 0.011 0.000 0.774 86 S HN 0.816 nan 8.310 nan 0.000 0.501 87 K N 1.713 122.131 120.400 0.031 0.000 2.360 87 K HA -0.055 4.266 4.320 0.001 0.000 0.201 87 K C 0.173 176.800 176.600 0.045 0.000 1.046 87 K CA 0.927 57.236 56.287 0.037 0.000 0.940 87 K CB -0.519 32.006 32.500 0.042 0.000 0.748 87 K HN 0.186 nan 8.250 nan 0.000 0.465 88 N N 2.490 121.221 118.700 0.051 0.000 2.454 88 N HA 0.000 4.741 4.740 0.001 0.000 0.260 88 N C -0.474 175.066 175.510 0.049 0.000 1.218 88 N CA 0.150 53.237 53.050 0.062 0.000 0.904 88 N CB 0.367 38.889 38.487 0.058 0.000 1.065 88 N HN 0.274 nan 8.380 nan 0.000 0.462 89 N N 0.743 119.476 118.700 0.054 0.000 2.294 89 N HA 0.083 4.823 4.740 0.001 0.000 0.248 89 N C 1.154 176.694 175.510 0.050 0.000 1.300 89 N CA -0.256 52.822 53.050 0.047 0.000 0.925 89 N CB 0.312 38.827 38.487 0.047 0.000 1.188 89 N HN 0.521 nan 8.380 nan 0.000 0.512 90 A N 0.256 123.102 122.820 0.043 0.000 1.865 90 A HA -0.184 4.137 4.320 0.001 0.000 0.217 90 A C 2.505 180.125 177.584 0.059 0.000 1.191 90 A CA 1.729 53.791 52.037 0.042 0.000 0.623 90 A CB -1.228 17.783 19.000 0.017 0.000 0.826 90 A HN 0.775 nan 8.150 nan 0.000 0.444 91 c N -0.548 118.079 118.600 0.044 0.000 2.429 91 c HA -0.082 4.489 4.570 0.001 0.000 0.277 91 c C 2.668 176.811 174.090 0.088 0.000 1.262 91 c CA 1.625 57.983 56.329 0.047 0.000 1.733 91 c CB -1.347 41.176 42.510 0.023 0.000 2.010 91 c HN 0.690 nan 8.230 nan 0.000 0.483 92 E N 0.898 121.151 120.200 0.088 0.000 2.106 92 E HA -0.015 4.335 4.350 0.001 0.000 0.192 92 E C 2.343 178.984 176.600 0.068 0.000 0.984 92 E CA 1.406 57.880 56.400 0.124 0.000 0.806 92 E CB -0.396 29.394 29.700 0.150 0.000 0.750 92 E HN 0.708 nan 8.360 nan 0.000 0.458 93 A N 0.379 123.229 122.820 0.050 0.000 1.902 93 A HA -0.187 4.133 4.320 0.001 0.000 0.217 93 A C 2.083 179.643 177.584 -0.040 0.000 1.181 93 A CA 1.266 53.298 52.037 -0.009 0.000 0.623 93 A CB -0.831 18.180 19.000 0.018 0.000 0.818 93 A HN 0.347 nan 8.150 nan 0.000 0.443 94 F N 0.375 120.268 119.950 -0.096 0.000 2.102 94 F HA -0.131 4.396 4.527 0.001 0.000 0.298 94 F C 1.987 177.705 175.800 -0.138 0.000 1.105 94 F CA 1.833 59.769 58.000 -0.107 0.000 1.239 94 F CB -0.126 38.821 39.000 -0.090 0.000 0.991 94 F HN 0.169 nan 8.300 nan 0.000 0.474 95 I N -1.103 119.483 120.570 0.026 0.000 2.353 95 I HA -0.298 3.873 4.170 0.001 0.000 0.248 95 I C 2.710 178.690 176.117 -0.229 0.000 1.119 95 I CA 0.888 62.141 61.300 -0.078 0.000 1.417 95 I CB -0.599 37.384 38.000 -0.029 0.000 1.078 95 I HN 0.351 nan 8.210 nan 0.000 0.421 96 c N 1.444 119.782 118.600 -0.435 0.000 2.413 96 c HA -0.195 4.375 4.570 0.001 0.000 0.276 96 c C 2.504 176.265 174.090 -0.548 0.000 1.248 96 c CA 1.748 57.514 56.329 -0.938 0.000 1.742 96 c CB -1.499 40.477 42.510 -0.891 0.000 2.017 96 c HN 0.523 nan 8.230 nan 0.000 0.481 97 N N -0.731 117.724 118.700 -0.409 0.000 2.270 97 N HA -0.097 4.643 4.740 0.001 0.000 0.181 97 N C 1.699 176.981 175.510 -0.380 0.000 1.016 97 N CA 1.746 54.576 53.050 -0.366 0.000 0.870 97 N CB -0.218 38.051 38.487 -0.364 0.000 0.979 97 N HN 0.552 nan 8.380 nan 0.000 0.431 98 c N 0.808 119.154 118.600 -0.425 0.000 2.413 98 c HA -0.085 4.486 4.570 0.001 0.000 0.276 98 c C 2.094 176.026 174.090 -0.264 0.000 1.236 98 c CA 0.620 56.725 56.329 -0.373 0.000 1.735 98 c CB -0.794 41.508 42.510 -0.347 0.000 2.031 98 c HN 0.490 nan 8.230 nan 0.000 0.474 99 D N 0.025 120.273 120.400 -0.253 0.000 2.117 99 D HA -0.097 4.543 4.640 0.001 0.000 0.198 99 D C 2.302 178.489 176.300 -0.188 0.000 0.982 99 D CA 0.847 54.661 54.000 -0.310 0.000 0.828 99 D CB -0.515 40.175 40.800 -0.183 0.000 0.967 99 D HN 0.453 nan 8.370 nan 0.000 0.464 100 R N 0.552 120.910 120.500 -0.237 0.000 2.083 100 R HA -0.128 4.212 4.340 0.001 0.000 0.237 100 R C 1.774 177.967 176.300 -0.178 0.000 1.137 100 R CA 1.248 57.230 56.100 -0.198 0.000 0.951 100 R CB 0.018 30.197 30.300 -0.201 0.000 0.851 100 R HN 0.077 nan 8.270 nan 0.000 0.434 101 N N 0.476 119.061 118.700 -0.191 0.000 2.069 101 N HA -0.182 4.558 4.740 0.001 0.000 0.191 101 N C 1.570 176.969 175.510 -0.186 0.000 1.031 101 N CA 1.734 54.682 53.050 -0.169 0.000 0.852 101 N CB -0.444 37.938 38.487 -0.174 0.000 1.018 101 N HN 0.333 nan 8.380 nan 0.000 0.423 102 A N 0.772 123.456 122.820 -0.227 0.000 1.930 102 A HA 0.118 4.438 4.320 0.001 0.000 0.217 102 A C 2.366 179.513 177.584 -0.729 0.000 1.175 102 A CA 1.715 53.504 52.037 -0.414 0.000 0.627 102 A CB -0.782 17.980 19.000 -0.396 0.000 0.815 102 A HN 0.311 nan 8.150 nan 0.000 0.443 103 A N 0.332 122.886 122.820 -0.443 0.000 1.883 103 A HA -0.149 4.172 4.320 0.001 0.000 0.217 103 A C 2.114 179.540 177.584 -0.263 0.000 1.186 103 A CA 1.672 53.458 52.037 -0.418 0.000 0.624 103 A CB -0.685 18.192 19.000 -0.205 0.000 0.822 103 A HN 0.508 nan 8.150 nan 0.000 0.444 104 I N -0.987 119.480 120.570 -0.172 0.000 2.226 104 I HA -0.306 3.865 4.170 0.001 0.000 0.245 104 I C 2.710 178.796 176.117 -0.052 0.000 1.100 104 I CA 1.279 62.527 61.300 -0.087 0.000 1.374 104 I CB -0.570 37.386 38.000 -0.073 0.000 1.057 104 I HN 0.558 nan 8.210 nan 0.000 0.413 105 c N 1.035 119.589 118.600 -0.076 0.000 2.413 105 c HA -0.216 4.355 4.570 0.001 0.000 0.276 105 c C 2.856 177.036 174.090 0.150 0.000 1.236 105 c CA 0.682 57.021 56.329 0.017 0.000 1.735 105 c CB -1.074 41.443 42.510 0.011 0.000 2.031 105 c HN 0.429 nan 8.230 nan 0.000 0.474 106 F N 2.251 122.113 119.950 -0.146 0.000 2.126 106 F HA -0.106 4.421 4.527 0.001 0.000 0.299 106 F C 2.884 178.642 175.800 -0.071 0.000 1.096 106 F CA 1.765 59.635 58.000 -0.216 0.000 1.255 106 F CB -1.597 37.047 39.000 -0.593 0.000 0.997 106 F HN 0.429 nan 8.300 nan 0.000 0.479 107 S N -0.425 115.357 115.700 0.137 0.000 2.402 107 S HA -0.139 4.332 4.470 0.001 0.000 0.229 107 S C 1.753 176.408 174.600 0.092 0.000 1.021 107 S CA 0.862 59.126 58.200 0.107 0.000 0.974 107 S CB -0.422 62.812 63.200 0.057 0.000 0.800 107 S HN 0.405 nan 8.310 nan 0.000 0.484 108 K N 1.130 121.577 120.400 0.079 0.000 2.356 108 K HA 0.390 4.711 4.320 0.001 0.000 0.195 108 K C 0.752 177.398 176.600 0.076 0.000 1.037 108 K CA 0.384 56.709 56.287 0.064 0.000 1.014 108 K CB 0.146 32.671 32.500 0.042 0.000 0.815 108 K HN 0.472 nan 8.250 nan 0.000 0.507 109 A N 2.821 125.700 122.820 0.099 0.000 2.322 109 A HA 0.346 4.667 4.320 0.001 0.000 0.269 109 A C -2.409 175.240 177.584 0.109 0.000 1.094 109 A CA -1.354 50.741 52.037 0.096 0.000 0.807 109 A CB -0.046 19.014 19.000 0.100 0.000 1.047 109 A HN -0.072 nan 8.150 nan 0.000 0.487 110 P HA 0.148 nan 4.420 nan 0.000 0.271 110 P C -1.140 176.243 177.300 0.140 0.000 1.216 110 P CA 0.253 63.420 63.100 0.111 0.000 0.776 110 P CB 0.172 31.922 31.700 0.083 0.000 0.881 111 Y N 2.743 123.065 120.300 0.036 0.000 2.383 111 Y HA 0.268 4.819 4.550 0.001 0.000 0.344 111 Y C -0.053 175.889 175.900 0.071 0.000 0.986 111 Y CA -0.114 58.000 58.100 0.022 0.000 1.175 111 Y CB 0.342 38.778 38.460 -0.040 0.000 1.152 111 Y HN 0.333 nan 8.280 nan 0.000 0.511 112 N N 6.662 125.297 118.700 -0.109 0.000 2.546 112 N HA 0.155 4.895 4.740 0.001 0.000 0.238 112 N C 0.592 176.008 175.510 -0.156 0.000 0.984 112 N CA -0.547 52.427 53.050 -0.127 0.000 0.935 112 N CB 1.108 39.408 38.487 -0.312 0.000 1.122 112 N HN 0.632 nan 8.380 nan 0.000 0.510 113 K N 1.436 121.841 120.400 0.007 0.000 2.160 113 K HA -0.203 4.117 4.320 0.001 0.000 0.206 113 K C 1.603 178.184 176.600 -0.031 0.000 1.047 113 K CA 1.156 57.499 56.287 0.093 0.000 0.930 113 K CB 0.146 32.712 32.500 0.111 0.000 0.720 113 K HN 0.652 nan 8.250 nan 0.000 0.450 114 E N -0.283 119.830 120.200 -0.146 0.000 2.418 114 E HA -0.172 4.179 4.350 0.001 0.000 0.197 114 E C 0.749 177.282 176.600 -0.112 0.000 1.026 114 E CA 1.202 57.515 56.400 -0.146 0.000 0.862 114 E CB -0.295 29.292 29.700 -0.188 0.000 0.799 114 E HN 0.591 nan 8.360 nan 0.000 0.518 115 H N 0.056 118.963 119.070 -0.272 0.000 2.539 115 H HA 0.160 4.716 4.556 0.001 0.000 0.269 115 H C 0.329 175.286 175.328 -0.618 0.000 0.980 115 H CA -0.414 55.335 56.048 -0.499 0.000 1.152 115 H CB 0.535 29.880 29.762 -0.696 0.000 1.407 115 H HN -0.108 nan 8.280 nan 0.000 0.564 116 K N 1.635 121.896 120.400 -0.232 0.000 2.298 116 K HA -0.037 4.283 4.320 0.001 0.000 0.280 116 K C 0.232 176.804 176.600 -0.047 0.000 1.032 116 K CA -0.090 56.151 56.287 -0.077 0.000 0.958 116 K CB 0.105 32.667 32.500 0.104 0.000 0.978 116 K HN 0.269 nan 8.250 nan 0.000 0.472 117 N N 3.227 121.918 118.700 -0.016 0.000 2.714 117 N HA -0.226 4.514 4.740 0.001 0.000 0.253 117 N C -0.935 174.571 175.510 -0.007 0.000 1.024 117 N CA -0.201 52.850 53.050 0.002 0.000 0.726 117 N CB -0.391 38.108 38.487 0.019 0.000 0.908 117 N HN 0.272 nan 8.380 nan 0.000 0.542 118 L N 1.164 122.369 121.223 -0.029 0.000 2.479 118 L HA 0.068 4.409 4.340 0.001 0.000 0.270 118 L C 0.991 177.896 176.870 0.058 0.000 1.236 118 L CA 0.612 55.460 54.840 0.014 0.000 0.823 118 L CB 0.322 42.377 42.059 -0.007 0.000 1.098 118 L HN 0.207 nan 8.230 nan 0.000 0.500 119 D N -0.514 119.969 120.400 0.138 0.000 2.483 119 D HA 0.041 4.681 4.640 0.001 0.000 0.220 119 D C 1.263 177.593 176.300 0.050 0.000 1.173 119 D CA 0.319 54.366 54.000 0.078 0.000 0.964 119 D CB 0.517 41.348 40.800 0.053 0.000 1.046 119 D HN 0.656 nan 8.370 nan 0.000 0.517 120 T N 1.212 115.773 114.554 0.013 0.000 2.803 120 T HA -0.215 4.136 4.350 0.001 0.000 0.269 120 T C 1.690 176.358 174.700 -0.053 0.000 1.052 120 T CA 0.761 62.851 62.100 -0.016 0.000 1.136 120 T CB -0.036 68.810 68.868 -0.036 0.000 0.864 120 T HN 0.055 nan 8.240 nan 0.000 0.467 121 K N 1.031 121.388 120.400 -0.071 0.000 2.148 121 K HA 0.170 4.491 4.320 0.001 0.000 0.204 121 K C 2.265 178.773 176.600 -0.154 0.000 1.050 121 K CA 1.080 57.311 56.287 -0.093 0.000 0.942 121 K CB -0.384 32.068 32.500 -0.080 0.000 0.724 121 K HN 0.324 nan 8.250 nan 0.000 0.446 122 K N -0.775 119.468 120.400 -0.262 0.000 2.021 122 K HA 0.005 4.325 4.320 0.001 0.000 0.205 122 K C 1.278 177.586 176.600 -0.486 0.000 1.047 122 K CA 1.371 57.352 56.287 -0.510 0.000 0.943 122 K CB -0.119 31.840 32.500 -0.901 0.000 0.725 122 K HN 0.096 nan 8.250 nan 0.000 0.439 123 Y N -1.242 119.031 120.300 -0.043 0.000 2.467 123 Y HA 0.288 4.838 4.550 0.001 0.000 0.250 123 Y C 0.445 176.310 175.900 -0.058 0.000 1.155 123 Y CA -0.892 57.178 58.100 -0.050 0.000 1.249 123 Y CB 0.131 38.554 38.460 -0.061 0.000 1.146 123 Y HN -0.084 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.621 118.600 0.035 0.000 2.653 124 c HA 0.000 4.571 4.570 0.001 0.000 0.325 124 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 124 c CB 0.000 42.467 42.510 -0.072 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568