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 1csg_1_A DATA FIRST_RESID 5 DATA SEQUENCE SPSPSTQPWE HVNAIQEARR LLNLSRDTAA EMNETVEVIS EMFDLQEPTc DATA SEQUENCE LQTRLELYKQ GLRGSLTKLK GPLTMMASHY KQHcPPTPET ScATQIITFE DATA SEQUENCE SFKENLKDFL LVIPFDcWEP 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.631 174.600 0.051 0.000 1.055 5 S CA 0.000 58.224 58.200 0.041 0.000 1.107 5 S CB 0.000 63.216 63.200 0.027 0.000 0.593 6 P HA 0.553 nan 4.420 nan 0.000 0.275 6 P C -0.643 176.702 177.300 0.076 0.000 1.270 6 P CA -0.424 62.738 63.100 0.104 0.000 0.791 6 P CB 0.372 32.192 31.700 0.200 0.000 1.089 7 S N 0.620 116.349 115.700 0.048 0.000 2.449 7 S HA 0.331 4.801 4.470 -0.000 0.000 0.310 7 S C -2.012 172.579 174.600 -0.015 0.000 1.096 7 S CA -0.823 57.395 58.200 0.030 0.000 1.095 7 S CB 1.568 64.784 63.200 0.027 0.000 1.007 7 S HN 0.334 nan 8.310 nan 0.000 0.474 8 P HA 0.055 nan 4.420 nan 0.000 0.239 8 P C 0.583 177.628 177.300 -0.425 0.000 1.184 8 P CA 0.574 63.560 63.100 -0.190 0.000 0.760 8 P CB 0.121 31.746 31.700 -0.125 0.000 0.884 9 S N -1.564 114.011 115.700 -0.208 0.000 2.475 9 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 9 S C 1.773 176.322 174.600 -0.085 0.000 1.042 9 S CA 1.312 59.436 58.200 -0.127 0.000 0.935 9 S CB -0.829 62.416 63.200 0.074 0.000 0.801 9 S HN 0.330 nan 8.310 nan 0.000 0.509 10 T N -0.018 114.491 114.554 -0.074 0.000 3.010 10 T HA 0.172 4.522 4.350 -0.000 0.000 0.252 10 T C 0.625 175.247 174.700 -0.129 0.000 1.047 10 T CA 0.290 62.348 62.100 -0.070 0.000 1.140 10 T CB -0.078 68.769 68.868 -0.036 0.000 0.885 10 T HN 0.186 nan 8.240 nan 0.000 0.464 11 Q N 2.354 122.053 119.800 -0.168 0.000 2.771 11 Q HA 0.283 4.623 4.340 -0.000 0.000 0.247 11 Q C -2.831 172.944 176.000 -0.376 0.000 0.986 11 Q CA -1.890 53.716 55.803 -0.327 0.000 0.713 11 Q CB 2.199 30.803 28.738 -0.224 0.000 1.241 11 Q HN 0.316 nan 8.270 nan 0.000 0.488 12 P HA -0.001 nan 4.420 nan 0.000 0.238 12 P C -0.150 176.913 177.300 -0.395 0.000 1.794 12 P CA -0.190 62.680 63.100 -0.384 0.000 1.088 12 P CB -0.233 31.160 31.700 -0.512 0.000 1.923 13 W N 1.570 122.761 121.300 -0.181 0.000 2.342 13 W HA -0.139 4.521 4.660 -0.000 0.000 0.297 13 W C 2.316 178.726 176.519 -0.183 0.000 1.213 13 W CA 1.064 58.300 57.345 -0.181 0.000 1.251 13 W CB -0.498 28.889 29.460 -0.122 0.000 1.136 13 W HN 0.264 nan 8.180 nan 0.000 0.526 14 E N -1.124 119.113 120.200 0.063 0.000 2.208 14 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 14 E C 2.094 178.665 176.600 -0.049 0.000 0.988 14 E CA 1.144 57.555 56.400 0.018 0.000 0.828 14 E CB -0.330 29.396 29.700 0.044 0.000 0.763 14 E HN 0.373 nan 8.360 nan 0.000 0.478 15 H N -0.554 118.373 119.070 -0.238 0.000 2.363 15 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 15 H C 1.820 176.937 175.328 -0.351 0.000 1.074 15 H CA 1.556 57.403 56.048 -0.334 0.000 1.354 15 H CB 0.280 29.634 29.762 -0.679 0.000 1.397 15 H HN 0.102 nan 8.280 nan 0.000 0.516 16 V N 1.960 121.511 119.914 -0.605 0.000 2.358 16 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 16 V C 2.152 178.009 176.094 -0.395 0.000 1.047 16 V CA 1.699 63.557 62.300 -0.735 0.000 1.035 16 V CB -0.457 30.857 31.823 -0.848 0.000 0.658 16 V HN 0.501 nan 8.190 nan 0.000 0.452 17 N N 0.747 119.326 118.700 -0.202 0.000 2.244 17 N HA -0.075 4.664 4.740 -0.000 0.000 0.183 17 N C 1.847 177.294 175.510 -0.105 0.000 1.016 17 N CA 1.544 54.536 53.050 -0.097 0.000 0.866 17 N CB -0.378 38.097 38.487 -0.021 0.000 0.980 17 N HN 0.500 nan 8.380 nan 0.000 0.430 18 A N 1.124 123.868 122.820 -0.127 0.000 1.929 18 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 18 A C 2.297 179.813 177.584 -0.113 0.000 1.176 18 A CA 0.572 52.556 52.037 -0.088 0.000 0.628 18 A CB -0.480 18.490 19.000 -0.050 0.000 0.816 18 A HN 0.163 nan 8.150 nan 0.000 0.444 19 I N -0.709 119.735 120.570 -0.209 0.000 2.179 19 I HA -0.307 3.862 4.170 -0.000 0.000 0.242 19 I C 2.811 178.871 176.117 -0.094 0.000 1.088 19 I CA 1.814 63.019 61.300 -0.158 0.000 1.357 19 I CB -0.346 37.525 38.000 -0.215 0.000 1.051 19 I HN 0.495 nan 8.210 nan 0.000 0.409 20 Q N 0.532 120.270 119.800 -0.103 0.000 2.124 20 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 20 Q C 2.052 178.028 176.000 -0.040 0.000 0.977 20 Q CA 1.622 57.390 55.803 -0.058 0.000 0.850 20 Q CB 0.129 28.833 28.738 -0.057 0.000 0.901 20 Q HN 0.304 nan 8.270 nan 0.000 0.429 21 E N 0.023 120.197 120.200 -0.043 0.000 2.107 21 E HA -0.071 4.278 4.350 -0.000 0.000 0.191 21 E C 1.632 178.220 176.600 -0.020 0.000 0.982 21 E CA 1.192 57.576 56.400 -0.025 0.000 0.809 21 E CB -0.231 29.456 29.700 -0.021 0.000 0.756 21 E HN 0.421 nan 8.360 nan 0.000 0.459 22 A N 0.726 123.532 122.820 -0.023 0.000 1.883 22 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 22 A C 2.227 179.794 177.584 -0.029 0.000 1.186 22 A CA 1.898 53.923 52.037 -0.020 0.000 0.624 22 A CB -0.531 18.459 19.000 -0.016 0.000 0.822 22 A HN 0.187 nan 8.150 nan 0.000 0.444 23 R N -1.166 119.315 120.500 -0.031 0.000 2.096 23 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 23 R C 2.545 178.833 176.300 -0.020 0.000 1.127 23 R CA 1.513 57.596 56.100 -0.029 0.000 0.968 23 R CB -0.275 30.011 30.300 -0.023 0.000 0.861 23 R HN 0.598 nan 8.270 nan 0.000 0.440 24 R N 0.457 120.948 120.500 -0.016 0.000 2.075 24 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 24 R C 1.929 178.225 176.300 -0.005 0.000 1.140 24 R CA 1.324 57.419 56.100 -0.009 0.000 0.928 24 R CB -0.253 30.042 30.300 -0.008 0.000 0.834 24 R HN 0.098 nan 8.270 nan 0.000 0.429 25 L N 1.316 122.536 121.223 -0.004 0.000 2.129 25 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 25 L C 2.327 179.199 176.870 0.004 0.000 1.087 25 L CA 1.420 56.262 54.840 0.004 0.000 0.757 25 L CB -1.135 40.929 42.059 0.008 0.000 0.896 25 L HN 0.394 nan 8.230 nan 0.000 0.434 26 L N -0.631 120.586 121.223 -0.010 0.000 2.023 26 L HA -0.207 4.133 4.340 -0.000 0.000 0.205 26 L C 2.008 178.874 176.870 -0.007 0.000 1.073 26 L CA 1.142 55.970 54.840 -0.019 0.000 0.745 26 L CB -0.189 41.837 42.059 -0.054 0.000 0.900 26 L HN 0.288 nan 8.230 nan 0.000 0.435 27 N N -0.069 118.626 118.700 -0.009 0.000 2.519 27 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 27 N C 1.350 176.864 175.510 0.007 0.000 1.062 27 N CA 0.781 53.829 53.050 -0.002 0.000 0.910 27 N CB -0.121 38.364 38.487 -0.004 0.000 0.958 27 N HN 0.330 nan 8.380 nan 0.000 0.445 28 L N -0.508 120.721 121.223 0.010 0.000 2.611 28 L HA 0.175 4.515 4.340 -0.000 0.000 0.229 28 L C 0.181 177.065 176.870 0.023 0.000 1.137 28 L CA -0.058 54.790 54.840 0.014 0.000 0.901 28 L CB -0.000 42.066 42.059 0.013 0.000 1.098 28 L HN -0.127 nan 8.230 nan 0.000 0.456 29 S N 1.788 117.507 115.700 0.031 0.000 2.443 29 S HA 0.109 4.579 4.470 -0.000 0.000 0.284 29 S C 0.356 174.985 174.600 0.048 0.000 1.206 29 S CA -0.122 58.108 58.200 0.050 0.000 1.074 29 S CB 0.123 63.369 63.200 0.077 0.000 0.963 29 S HN 0.255 nan 8.310 nan 0.000 0.501 30 R N 3.144 123.667 120.500 0.039 0.000 2.312 30 R HA 0.389 4.728 4.340 -0.000 0.000 0.311 30 R C -1.421 174.899 176.300 0.033 0.000 1.004 30 R CA -0.284 55.835 56.100 0.031 0.000 0.902 30 R CB 0.649 30.961 30.300 0.020 0.000 1.073 30 R HN 0.497 nan 8.270 nan 0.000 0.457 31 D N 1.207 121.626 120.400 0.032 0.000 2.732 31 D HA 0.192 4.831 4.640 -0.000 0.000 0.229 31 D C -0.777 175.518 176.300 -0.009 0.000 1.152 31 D CA -0.306 53.700 54.000 0.010 0.000 0.854 31 D CB 2.137 42.957 40.800 0.033 0.000 1.590 31 D HN 0.562 nan 8.370 nan 0.000 0.468 32 T N -0.546 113.984 114.554 -0.040 0.000 2.930 32 T HA 0.350 4.699 4.350 -0.000 0.000 0.306 32 T C 1.480 176.153 174.700 -0.044 0.000 1.045 32 T CA -0.375 61.699 62.100 -0.042 0.000 1.134 32 T CB 1.476 70.310 68.868 -0.057 0.000 0.961 32 T HN 0.413 nan 8.240 nan 0.000 0.545 33 A N 2.991 125.796 122.820 -0.026 0.000 1.915 33 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 33 A C 2.627 180.195 177.584 -0.026 0.000 1.198 33 A CA 2.379 54.406 52.037 -0.017 0.000 0.647 33 A CB -1.525 17.468 19.000 -0.011 0.000 0.825 33 A HN 1.271 nan 8.150 nan 0.000 0.456 34 A N -0.832 121.962 122.820 -0.043 0.000 1.873 34 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 34 A C 1.948 179.480 177.584 -0.087 0.000 1.186 34 A CA 1.531 53.537 52.037 -0.052 0.000 0.616 34 A CB -0.543 18.425 19.000 -0.053 0.000 0.823 34 A HN 0.638 nan 8.150 nan 0.000 0.442 35 E N -0.658 119.449 120.200 -0.154 0.000 2.110 35 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 35 E C 1.982 178.428 176.600 -0.257 0.000 0.988 35 E CA 1.479 57.690 56.400 -0.315 0.000 0.804 35 E CB -0.330 29.070 29.700 -0.500 0.000 0.745 35 E HN 0.653 nan 8.360 nan 0.000 0.458 36 M N 0.566 120.108 119.600 -0.097 0.000 2.143 36 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 36 M C 1.898 178.255 176.300 0.096 0.000 1.071 36 M CA 1.407 56.743 55.300 0.059 0.000 1.088 36 M CB -0.267 32.363 32.600 0.050 0.000 1.360 36 M HN 0.064 nan 8.290 nan 0.000 0.404 37 N N -0.209 118.513 118.700 0.037 0.000 2.299 37 N HA 0.010 4.750 4.740 -0.000 0.000 0.187 37 N C -0.311 175.227 175.510 0.046 0.000 1.099 37 N CA -0.156 52.922 53.050 0.046 0.000 0.867 37 N CB 0.490 38.990 38.487 0.022 0.000 0.974 37 N HN 0.428 nan 8.380 nan 0.000 0.477 38 E N 0.618 120.837 120.200 0.032 0.000 2.425 38 E HA 0.014 4.364 4.350 -0.000 0.000 0.258 38 E C -0.188 176.468 176.600 0.094 0.000 1.151 38 E CA 0.422 56.845 56.400 0.039 0.000 0.958 38 E CB 0.718 30.423 29.700 0.008 0.000 0.968 38 E HN 0.146 nan 8.360 nan 0.000 0.451 39 T N -1.048 113.539 114.554 0.054 0.000 2.918 39 T HA 0.599 4.949 4.350 -0.000 0.000 0.286 39 T C -0.409 174.285 174.700 -0.009 0.000 1.026 39 T CA -1.031 61.092 62.100 0.037 0.000 1.031 39 T CB 1.312 70.191 68.868 0.017 0.000 1.046 39 T HN 0.318 nan 8.240 nan 0.000 0.479 40 V N -1.313 118.561 119.914 -0.067 0.000 2.888 40 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 40 V C -0.625 175.395 176.094 -0.123 0.000 1.114 40 V CA -1.179 61.016 62.300 -0.174 0.000 0.940 40 V CB 1.768 33.303 31.823 -0.479 0.000 1.021 40 V HN 1.041 nan 8.190 nan 0.000 0.426 41 E N 2.158 122.293 120.200 -0.108 0.000 2.259 41 E HA 0.602 4.952 4.350 -0.000 0.000 0.281 41 E C -0.429 176.132 176.600 -0.065 0.000 1.037 41 E CA -0.399 55.960 56.400 -0.068 0.000 0.854 41 E CB 1.642 31.305 29.700 -0.062 0.000 1.051 41 E HN 1.022 nan 8.360 nan 0.000 0.409 42 V N 1.769 121.659 119.914 -0.040 0.000 3.158 42 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 42 V C -0.214 175.827 176.094 -0.088 0.000 1.181 42 V CA -1.150 61.115 62.300 -0.058 0.000 1.054 42 V CB 1.396 33.257 31.823 0.063 0.000 1.085 42 V HN 0.511 nan 8.190 nan 0.000 0.446 43 I N 1.925 122.411 120.570 -0.140 0.000 2.764 43 I HA 0.299 4.469 4.170 -0.000 0.000 0.294 43 I C 1.573 177.659 176.117 -0.051 0.000 1.045 43 I CA 0.479 61.716 61.300 -0.105 0.000 1.340 43 I CB 1.696 39.607 38.000 -0.148 0.000 1.436 43 I HN 1.026 nan 8.210 nan 0.000 0.567 44 S N 2.193 117.875 115.700 -0.031 0.000 2.558 44 S HA 0.095 4.565 4.470 -0.000 0.000 0.217 44 S C 0.381 174.981 174.600 0.000 0.000 0.975 44 S CA -0.266 57.929 58.200 -0.009 0.000 0.912 44 S CB -0.264 62.930 63.200 -0.010 0.000 0.776 44 S HN 0.650 nan 8.310 nan 0.000 0.526 45 E N 1.836 122.034 120.200 -0.004 0.000 2.115 45 E HA 0.358 4.708 4.350 -0.000 0.000 0.282 45 E C -0.538 176.091 176.600 0.048 0.000 0.987 45 E CA -0.368 56.038 56.400 0.009 0.000 0.797 45 E CB 0.590 30.285 29.700 -0.007 0.000 1.086 45 E HN 0.112 nan 8.360 nan 0.000 0.397 46 M N 2.927 122.569 119.600 0.069 0.000 2.233 46 M HA 0.165 4.645 4.480 -0.000 0.000 0.350 46 M C -0.542 175.856 176.300 0.164 0.000 1.176 46 M CA -0.929 54.455 55.300 0.141 0.000 1.150 46 M CB 0.169 32.845 32.600 0.127 0.000 1.530 46 M HN 0.579 nan 8.290 nan 0.000 0.459 47 F N 4.719 124.735 119.950 0.110 0.000 2.531 47 F HA -0.010 4.517 4.527 -0.000 0.000 0.340 47 F C 0.380 176.200 175.800 0.033 0.000 1.247 47 F CA -0.198 57.851 58.000 0.082 0.000 1.027 47 F CB -0.347 38.790 39.000 0.227 0.000 1.241 47 F HN 0.461 nan 8.300 nan 0.000 0.622 48 D N 4.841 125.091 120.400 -0.250 0.000 2.351 48 D HA 0.042 4.681 4.640 -0.000 0.000 0.251 48 D C 0.843 176.827 176.300 -0.526 0.000 1.137 48 D CA -0.125 53.722 54.000 -0.255 0.000 0.879 48 D CB 1.142 41.839 40.800 -0.173 0.000 1.181 48 D HN 0.564 nan 8.370 nan 0.000 0.448 49 L N 2.971 123.983 121.223 -0.352 0.000 2.291 49 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 49 L C 2.224 178.949 176.870 -0.242 0.000 1.120 49 L CA 1.032 55.660 54.840 -0.354 0.000 0.799 49 L CB -0.222 41.794 42.059 -0.070 0.000 0.925 49 L HN 0.427 nan 8.230 nan 0.000 0.446 50 Q N -0.263 119.431 119.800 -0.177 0.000 2.020 50 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 50 Q C 0.969 176.883 176.000 -0.144 0.000 0.974 50 Q CA 1.071 56.807 55.803 -0.112 0.000 0.829 50 Q CB 0.042 28.734 28.738 -0.077 0.000 0.894 50 Q HN 0.325 nan 8.270 nan 0.000 0.433 51 E N 1.877 121.966 120.200 -0.185 0.000 2.070 51 E HA 0.176 4.526 4.350 -0.000 0.000 0.261 51 E C -2.404 174.006 176.600 -0.317 0.000 0.926 51 E CA -2.305 53.982 56.400 -0.187 0.000 0.760 51 E CB 0.768 30.389 29.700 -0.131 0.000 1.133 51 E HN 0.045 nan 8.360 nan 0.000 0.420 52 P HA 0.091 nan 4.420 nan 0.000 0.286 52 P C -0.701 176.362 177.300 -0.395 0.000 1.321 52 P CA -0.137 62.549 63.100 -0.689 0.000 0.790 52 P CB 1.090 32.141 31.700 -1.082 0.000 0.897 53 T N -0.941 113.473 114.554 -0.232 0.000 2.927 53 T HA 0.247 4.597 4.350 -0.000 0.000 0.286 53 T C 0.333 175.013 174.700 -0.034 0.000 1.040 53 T CA -0.650 61.380 62.100 -0.117 0.000 1.010 53 T CB 0.228 69.040 68.868 -0.094 0.000 1.177 53 T HN 0.435 nan 8.240 nan 0.000 0.546 54 c N 0.362 118.939 118.600 -0.039 0.000 3.935 54 c HA -0.117 4.453 4.570 -0.000 0.000 0.293 54 c C 1.946 176.016 174.090 -0.034 0.000 1.507 54 c CA 0.394 56.701 56.329 -0.036 0.000 2.062 54 c CB -3.307 39.174 42.510 -0.048 0.000 1.288 54 c HN 0.897 nan 8.230 nan 0.000 0.735 55 L N 0.783 121.993 121.223 -0.022 0.000 2.027 55 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 55 L C 2.516 179.361 176.870 -0.043 0.000 1.074 55 L CA 2.053 56.860 54.840 -0.056 0.000 0.745 55 L CB -0.377 41.598 42.059 -0.139 0.000 0.898 55 L HN 0.394 nan 8.230 nan 0.000 0.433 56 Q N -0.904 118.893 119.800 -0.006 0.000 2.224 56 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 56 Q C 2.077 178.065 176.000 -0.021 0.000 0.970 56 Q CA 1.857 57.672 55.803 0.020 0.000 0.865 56 Q CB -0.511 28.251 28.738 0.040 0.000 0.922 56 Q HN 0.563 nan 8.270 nan 0.000 0.445 57 T N 0.442 114.963 114.554 -0.056 0.000 2.851 57 T HA -0.052 4.298 4.350 -0.000 0.000 0.262 57 T C 1.869 176.467 174.700 -0.170 0.000 1.043 57 T CA 0.751 62.799 62.100 -0.087 0.000 1.140 57 T CB -0.011 68.807 68.868 -0.082 0.000 0.872 57 T HN 0.233 nan 8.240 nan 0.000 0.446 58 R N 0.538 120.896 120.500 -0.236 0.000 2.083 58 R HA -0.010 4.330 4.340 -0.000 0.000 0.237 58 R C 2.350 178.331 176.300 -0.532 0.000 1.137 58 R CA 1.191 56.996 56.100 -0.490 0.000 0.951 58 R CB -0.435 29.572 30.300 -0.489 0.000 0.851 58 R HN 0.352 nan 8.270 nan 0.000 0.434 59 L N 0.425 121.522 121.223 -0.210 0.000 2.046 59 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 59 L C 2.355 179.242 176.870 0.028 0.000 1.077 59 L CA 1.800 56.644 54.840 0.007 0.000 0.747 59 L CB -0.469 41.667 42.059 0.129 0.000 0.896 59 L HN 0.367 nan 8.230 nan 0.000 0.432 60 E N -0.509 119.685 120.200 -0.010 0.000 2.274 60 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 60 E C 2.048 178.650 176.600 0.004 0.000 0.996 60 E CA 0.660 57.070 56.400 0.018 0.000 0.840 60 E CB -0.169 29.536 29.700 0.009 0.000 0.772 60 E HN 0.214 nan 8.360 nan 0.000 0.491 61 L N 0.082 121.264 121.223 -0.067 0.000 2.131 61 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 61 L C 1.818 178.722 176.870 0.057 0.000 1.087 61 L CA 1.365 56.166 54.840 -0.066 0.000 0.767 61 L CB -0.729 41.232 42.059 -0.164 0.000 0.917 61 L HN 0.140 nan 8.230 nan 0.000 0.441 62 Y N 0.121 120.456 120.300 0.058 0.000 2.242 62 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 62 Y C 2.437 178.457 175.900 0.199 0.000 1.137 62 Y CA 0.821 59.034 58.100 0.189 0.000 1.181 62 Y CB -0.625 37.836 38.460 0.003 0.000 0.989 62 Y HN 0.174 nan 8.280 nan 0.000 0.527 63 K N -0.117 120.439 120.400 0.260 0.000 2.026 63 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 63 K C 2.127 178.820 176.600 0.155 0.000 1.048 63 K CA 1.526 57.925 56.287 0.185 0.000 0.929 63 K CB -0.253 32.322 32.500 0.125 0.000 0.713 63 K HN 0.307 nan 8.250 nan 0.000 0.439 64 Q N 0.048 119.913 119.800 0.108 0.000 2.364 64 Q HA -0.087 4.253 4.340 -0.000 0.000 0.207 64 Q C 1.215 177.229 176.000 0.024 0.000 0.970 64 Q CA 1.182 57.018 55.803 0.054 0.000 0.888 64 Q CB 0.143 28.893 28.738 0.020 0.000 0.951 64 Q HN 0.365 nan 8.270 nan 0.000 0.469 65 G N 0.235 109.040 108.800 0.008 0.000 3.434 65 G HA2 0.254 4.214 3.960 -0.000 0.000 0.258 65 G HA3 0.254 4.214 3.960 -0.000 0.000 0.258 65 G C -0.119 174.757 174.900 -0.040 0.000 1.128 65 G CA -0.388 44.576 45.100 -0.227 0.000 0.792 65 G HN 0.110 nan 8.290 nan 0.000 0.539 66 L N 0.942 122.294 121.223 0.216 0.000 2.265 66 L HA 0.725 5.065 4.340 -0.000 0.000 0.288 66 L C 0.264 177.282 176.870 0.246 0.000 1.058 66 L CA -0.850 54.197 54.840 0.345 0.000 0.809 66 L CB 1.272 43.496 42.059 0.275 0.000 1.179 66 L HN -0.063 nan 8.230 nan 0.000 0.429 67 R N 1.664 122.336 120.500 0.287 0.000 2.739 67 R HA 0.818 5.158 4.340 -0.000 0.000 0.271 67 R C -0.092 176.255 176.300 0.080 0.000 1.010 67 R CA 0.225 56.397 56.100 0.120 0.000 0.897 67 R CB 1.738 32.055 30.300 0.028 0.000 1.236 67 R HN 0.722 nan 8.270 nan 0.000 0.466 68 G N 0.660 109.477 108.800 0.029 0.000 2.525 68 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 68 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 68 G C 0.561 175.490 174.900 0.048 0.000 1.238 68 G CA 0.228 45.334 45.100 0.009 0.000 0.926 68 G HN 0.664 nan 8.290 nan 0.000 0.574 69 S N 0.040 115.768 115.700 0.046 0.000 2.407 69 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 69 S C 2.359 177.005 174.600 0.077 0.000 1.036 69 S CA 1.872 60.105 58.200 0.054 0.000 1.013 69 S CB -0.262 62.968 63.200 0.050 0.000 0.820 69 S HN 0.595 nan 8.310 nan 0.000 0.476 70 L N 1.840 123.137 121.223 0.123 0.000 2.465 70 L HA -0.048 4.291 4.340 -0.000 0.000 0.224 70 L C 2.597 179.543 176.870 0.127 0.000 1.145 70 L CA 1.199 56.125 54.840 0.143 0.000 0.834 70 L CB -1.151 41.057 42.059 0.249 0.000 0.944 70 L HN 0.512 nan 8.230 nan 0.000 0.451 71 T N -3.763 110.857 114.554 0.110 0.000 2.977 71 T HA -0.142 4.207 4.350 -0.000 0.000 0.271 71 T C 1.828 176.572 174.700 0.074 0.000 1.105 71 T CA 0.473 62.630 62.100 0.095 0.000 1.116 71 T CB -0.154 68.758 68.868 0.074 0.000 0.878 71 T HN 0.127 nan 8.240 nan 0.000 0.509 72 K N 1.259 121.696 120.400 0.062 0.000 2.113 72 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 72 K C 1.903 178.531 176.600 0.048 0.000 1.047 72 K CA 0.822 57.138 56.287 0.047 0.000 0.928 72 K CB -0.783 31.739 32.500 0.038 0.000 0.716 72 K HN 0.388 nan 8.250 nan 0.000 0.446 73 L N 1.444 122.699 121.223 0.053 0.000 2.642 73 L HA -0.071 4.269 4.340 -0.000 0.000 0.236 73 L C 2.279 179.188 176.870 0.065 0.000 1.169 73 L CA 1.007 55.875 54.840 0.047 0.000 0.851 73 L CB -0.414 41.663 42.059 0.031 0.000 0.968 73 L HN 0.129 nan 8.230 nan 0.000 0.453 74 K N 0.044 120.488 120.400 0.073 0.000 2.057 74 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 74 K C 2.110 178.753 176.600 0.072 0.000 1.049 74 K CA 1.320 57.655 56.287 0.080 0.000 0.931 74 K CB -0.365 32.179 32.500 0.073 0.000 0.714 74 K HN 0.374 nan 8.250 nan 0.000 0.440 75 G N 1.575 110.410 108.800 0.058 0.000 2.587 75 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.217 75 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.217 75 G C -1.021 173.914 174.900 0.058 0.000 1.240 75 G CA 0.946 46.077 45.100 0.052 0.000 0.794 75 G HN 0.314 nan 8.290 nan 0.000 0.580 76 P HA -0.103 nan 4.420 nan 0.000 0.216 76 P C 1.998 179.352 177.300 0.091 0.000 1.157 76 P CA 0.794 63.925 63.100 0.052 0.000 0.880 76 P CB -0.062 31.656 31.700 0.031 0.000 0.791 77 L N -1.290 119.998 121.223 0.107 0.000 2.141 77 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 77 L C 2.184 179.149 176.870 0.158 0.000 1.094 77 L CA 2.045 56.978 54.840 0.155 0.000 0.763 77 L CB -1.915 40.236 42.059 0.154 0.000 0.908 77 L HN 0.014 nan 8.230 nan 0.000 0.437 78 T N -1.203 113.424 114.554 0.123 0.000 2.812 78 T HA -0.174 4.175 4.350 -0.000 0.000 0.264 78 T C 1.949 176.723 174.700 0.122 0.000 1.042 78 T CA 1.286 63.455 62.100 0.115 0.000 1.140 78 T CB -0.134 68.787 68.868 0.088 0.000 0.870 78 T HN 0.187 nan 8.240 nan 0.000 0.445 79 M N 0.420 120.087 119.600 0.112 0.000 2.159 79 M HA 0.010 4.490 4.480 -0.000 0.000 0.263 79 M C 2.293 178.688 176.300 0.159 0.000 1.063 79 M CA 1.568 56.936 55.300 0.114 0.000 1.110 79 M CB -0.479 32.171 32.600 0.083 0.000 1.374 79 M HN 0.216 nan 8.290 nan 0.000 0.411 80 M N -0.777 118.943 119.600 0.199 0.000 2.319 80 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 80 M C 2.375 178.871 176.300 0.327 0.000 1.068 80 M CA 1.243 56.721 55.300 0.296 0.000 1.118 80 M CB -0.430 32.382 32.600 0.354 0.000 1.395 80 M HN 0.361 nan 8.290 nan 0.000 0.435 81 A N 0.084 123.067 122.820 0.271 0.000 1.858 81 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 81 A C 2.274 179.987 177.584 0.215 0.000 1.190 81 A CA 2.156 54.348 52.037 0.258 0.000 0.617 81 A CB -0.825 18.281 19.000 0.177 0.000 0.827 81 A HN 0.438 nan 8.150 nan 0.000 0.443 82 S N -1.100 114.694 115.700 0.156 0.000 2.402 82 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 82 S C 1.873 176.538 174.600 0.108 0.000 1.021 82 S CA 0.987 59.255 58.200 0.114 0.000 0.974 82 S CB -0.621 62.637 63.200 0.097 0.000 0.800 82 S HN 0.767 nan 8.310 nan 0.000 0.484 83 H N 0.054 119.130 119.070 0.010 0.000 2.321 83 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 83 H C 1.521 176.795 175.328 -0.091 0.000 1.087 83 H CA 1.743 57.729 56.048 -0.103 0.000 1.319 83 H CB -0.177 29.229 29.762 -0.593 0.000 1.379 83 H HN 0.449 nan 8.280 nan 0.000 0.501 84 Y N 0.860 121.139 120.300 -0.034 0.000 2.457 84 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 84 Y C 2.746 178.646 175.900 0.000 0.000 1.125 84 Y CA 0.488 58.562 58.100 -0.043 0.000 1.254 84 Y CB -0.025 38.567 38.460 0.220 0.000 1.012 84 Y HN 0.109 nan 8.280 nan 0.000 0.555 85 K N 0.110 120.605 120.400 0.160 0.000 2.001 85 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 85 K C 1.990 178.569 176.600 -0.034 0.000 1.048 85 K CA 1.771 58.107 56.287 0.082 0.000 0.932 85 K CB -0.059 32.482 32.500 0.069 0.000 0.715 85 K HN 0.371 nan 8.250 nan 0.000 0.437 86 Q N -0.638 119.081 119.800 -0.136 0.000 2.020 86 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 86 Q C 1.009 176.723 176.000 -0.476 0.000 0.974 86 Q CA 1.083 56.679 55.803 -0.345 0.000 0.829 86 Q CB 0.096 28.523 28.738 -0.518 0.000 0.894 86 Q HN 0.438 nan 8.270 nan 0.000 0.433 87 H N -1.535 117.359 119.070 -0.292 0.000 2.524 87 H HA 0.334 4.890 4.556 -0.000 0.000 0.299 87 H C -0.469 174.661 175.328 -0.330 0.000 1.074 87 H CA -0.176 55.677 56.048 -0.325 0.000 1.115 87 H CB 0.155 29.651 29.762 -0.443 0.000 1.522 87 H HN 0.156 nan 8.280 nan 0.000 0.543 88 c N 0.140 118.636 118.600 -0.173 0.000 3.285 88 c HA 0.262 4.832 4.570 -0.000 0.000 0.325 88 c C -2.290 171.796 174.090 -0.007 0.000 1.304 88 c CA -1.412 54.793 56.329 -0.207 0.000 1.319 88 c CB 2.077 44.309 42.510 -0.464 0.000 1.640 88 c HN 0.215 nan 8.230 nan 0.000 0.477 89 P HA 0.181 nan 4.420 nan 0.000 0.265 89 P C -2.489 175.028 177.300 0.362 0.000 1.187 89 P CA -0.202 63.023 63.100 0.207 0.000 0.766 89 P CB -0.157 31.689 31.700 0.244 0.000 0.820 90 P HA 0.010 nan 4.420 nan 0.000 0.265 90 P C -0.376 177.015 177.300 0.152 0.000 1.187 90 P CA 0.375 63.582 63.100 0.178 0.000 0.766 90 P CB 0.159 31.919 31.700 0.100 0.000 0.820 91 T N 1.147 115.739 114.554 0.064 0.000 2.902 91 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 91 T C -2.583 172.092 174.700 -0.042 0.000 1.009 91 T CA -2.607 59.446 62.100 -0.078 0.000 1.051 91 T CB 0.642 69.393 68.868 -0.194 0.000 0.999 91 T HN 0.097 nan 8.240 nan 0.000 0.474 92 P HA 0.199 nan 4.420 nan 0.000 0.264 92 P C 0.415 177.694 177.300 -0.034 0.000 1.229 92 P CA -0.077 63.001 63.100 -0.037 0.000 0.780 92 P CB 0.344 32.017 31.700 -0.046 0.000 0.808 93 E N 1.101 121.289 120.200 -0.021 0.000 2.479 93 E HA -0.019 4.330 4.350 -0.000 0.000 0.193 93 E C 1.163 177.750 176.600 -0.023 0.000 1.049 93 E CA 0.642 57.029 56.400 -0.022 0.000 0.870 93 E CB -0.183 29.510 29.700 -0.012 0.000 0.944 93 E HN 0.473 nan 8.360 nan 0.000 0.492 94 T N -2.362 112.179 114.554 -0.021 0.000 3.107 94 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 94 T C 0.995 175.681 174.700 -0.023 0.000 1.096 94 T CA -0.195 61.894 62.100 -0.020 0.000 1.012 94 T CB 0.136 68.996 68.868 -0.015 0.000 0.977 94 T HN -0.156 nan 8.240 nan 0.000 0.527 95 S N 0.965 116.649 115.700 -0.027 0.000 2.204 95 S HA 0.356 4.826 4.470 -0.000 0.000 0.178 95 S C -0.345 174.235 174.600 -0.033 0.000 1.493 95 S CA -0.785 57.399 58.200 -0.028 0.000 1.266 95 S CB -0.204 62.980 63.200 -0.026 0.000 1.232 95 S HN 0.474 nan 8.310 nan 0.000 0.406 96 c N 3.393 121.972 118.600 -0.036 0.000 2.146 96 c HA 0.676 5.246 4.570 -0.000 0.000 0.338 96 c C 1.266 175.330 174.090 -0.043 0.000 1.074 96 c CA -1.095 55.208 56.329 -0.044 0.000 1.527 96 c CB -1.641 40.838 42.510 -0.052 0.000 1.915 96 c HN 0.796 nan 8.230 nan 0.000 0.453 97 A N 3.828 126.626 122.820 -0.037 0.000 2.484 97 A HA 0.468 4.788 4.320 -0.000 0.000 0.268 97 A C 0.898 178.459 177.584 -0.038 0.000 1.114 97 A CA 0.153 52.171 52.037 -0.033 0.000 0.780 97 A CB 0.036 19.021 19.000 -0.026 0.000 1.061 97 A HN 0.849 nan 8.150 nan 0.000 0.505 98 T N 1.178 115.709 114.554 -0.039 0.000 2.788 98 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 98 T C -0.135 174.548 174.700 -0.028 0.000 0.984 98 T CA -0.341 61.733 62.100 -0.042 0.000 0.972 98 T CB 0.898 69.739 68.868 -0.046 0.000 1.039 98 T HN 0.968 nan 8.240 nan 0.000 0.530 99 Q N -0.541 119.245 119.800 -0.024 0.000 2.482 99 Q HA 0.550 4.890 4.340 -0.000 0.000 0.286 99 Q C -1.862 174.132 176.000 -0.011 0.000 1.007 99 Q CA -1.125 54.671 55.803 -0.013 0.000 0.801 99 Q CB 1.524 30.260 28.738 -0.004 0.000 1.455 99 Q HN 0.551 nan 8.270 nan 0.000 0.398 100 I N 3.895 124.462 120.570 -0.006 0.000 2.307 100 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 100 I C 0.080 176.202 176.117 0.008 0.000 1.021 100 I CA -0.574 60.722 61.300 -0.006 0.000 1.224 100 I CB 0.549 38.544 38.000 -0.008 0.000 1.376 100 I HN 0.700 nan 8.210 nan 0.000 0.470 101 I N 3.131 123.711 120.570 0.017 0.000 2.982 101 I HA 0.630 4.799 4.170 -0.000 0.000 0.312 101 I C 0.476 176.620 176.117 0.046 0.000 1.041 101 I CA -0.735 60.589 61.300 0.039 0.000 1.053 101 I CB 1.882 39.920 38.000 0.063 0.000 1.248 101 I HN 0.422 nan 8.210 nan 0.000 0.471 102 T N -0.466 114.129 114.554 0.068 0.000 2.860 102 T HA 0.187 4.537 4.350 -0.000 0.000 0.299 102 T C 0.594 175.385 174.700 0.151 0.000 1.045 102 T CA -0.257 61.904 62.100 0.101 0.000 1.071 102 T CB 0.971 69.898 68.868 0.098 0.000 0.985 102 T HN 0.602 nan 8.240 nan 0.000 0.537 103 F N 0.776 120.761 119.950 0.058 0.000 2.126 103 F HA -0.098 4.428 4.527 -0.000 0.000 0.299 103 F C 2.587 178.485 175.800 0.162 0.000 1.096 103 F CA 1.919 59.989 58.000 0.116 0.000 1.255 103 F CB -0.159 38.883 39.000 0.071 0.000 0.997 103 F HN 0.857 nan 8.300 nan 0.000 0.479 104 E N -0.604 119.780 120.200 0.306 0.000 2.209 104 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 104 E C 1.874 178.536 176.600 0.103 0.000 0.993 104 E CA 1.443 57.959 56.400 0.194 0.000 0.819 104 E CB -0.054 29.732 29.700 0.144 0.000 0.745 104 E HN 0.406 nan 8.360 nan 0.000 0.477 105 S N -0.284 115.472 115.700 0.094 0.000 2.483 105 S HA 0.002 4.471 4.470 -0.000 0.000 0.221 105 S C 1.227 175.863 174.600 0.060 0.000 1.030 105 S CA -0.126 58.112 58.200 0.063 0.000 0.925 105 S CB -0.196 63.046 63.200 0.068 0.000 0.795 105 S HN 0.322 nan 8.310 nan 0.000 0.511 106 F N 3.426 123.283 119.950 -0.154 0.000 2.069 106 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 106 F C 1.948 177.590 175.800 -0.264 0.000 1.113 106 F CA 1.511 59.365 58.000 -0.242 0.000 1.214 106 F CB -0.345 38.359 39.000 -0.493 0.000 0.978 106 F HN 0.010 nan 8.300 nan 0.000 0.474 107 K N -0.158 120.055 120.400 -0.311 0.000 2.026 107 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 107 K C 1.953 178.418 176.600 -0.225 0.000 1.048 107 K CA 1.602 57.690 56.287 -0.332 0.000 0.929 107 K CB -0.348 32.079 32.500 -0.122 0.000 0.713 107 K HN 0.282 nan 8.250 nan 0.000 0.439 108 E N 0.842 120.976 120.200 -0.110 0.000 2.153 108 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 108 E C 1.720 178.271 176.600 -0.082 0.000 0.988 108 E CA 0.913 57.270 56.400 -0.071 0.000 0.811 108 E CB -0.306 29.382 29.700 -0.019 0.000 0.746 108 E HN 0.274 nan 8.360 nan 0.000 0.466 109 N N 0.652 119.296 118.700 -0.093 0.000 2.084 109 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 109 N C 1.736 177.163 175.510 -0.139 0.000 1.030 109 N CA 0.641 53.665 53.050 -0.044 0.000 0.849 109 N CB -0.181 38.332 38.487 0.043 0.000 1.012 109 N HN 0.027 nan 8.380 nan 0.000 0.423 110 L N 1.564 122.538 121.223 -0.416 0.000 2.012 110 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 110 L C 2.065 178.788 176.870 -0.245 0.000 1.073 110 L CA 1.974 56.462 54.840 -0.586 0.000 0.748 110 L CB -0.969 40.581 42.059 -0.850 0.000 0.891 110 L HN 0.359 nan 8.230 nan 0.000 0.431 111 K N -1.536 118.763 120.400 -0.168 0.000 2.209 111 K HA -0.143 4.176 4.320 -0.000 0.000 0.204 111 K C 1.607 178.196 176.600 -0.019 0.000 1.048 111 K CA 1.770 58.010 56.287 -0.079 0.000 0.940 111 K CB -0.564 31.899 32.500 -0.061 0.000 0.729 111 K HN 0.377 nan 8.250 nan 0.000 0.451 112 D N 0.094 120.500 120.400 0.009 0.000 2.144 112 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 112 D C 1.634 178.011 176.300 0.128 0.000 0.978 112 D CA 0.996 55.033 54.000 0.062 0.000 0.833 112 D CB -0.123 40.724 40.800 0.077 0.000 0.961 112 D HN 0.222 nan 8.370 nan 0.000 0.470 113 F N 2.124 122.065 119.950 -0.015 0.000 2.051 113 F HA -0.140 4.386 4.527 -0.000 0.000 0.296 113 F C 2.284 178.091 175.800 0.012 0.000 1.122 113 F CA 1.146 59.162 58.000 0.026 0.000 1.201 113 F CB -0.555 38.457 39.000 0.021 0.000 0.978 113 F HN -0.170 nan 8.300 nan 0.000 0.472 114 L N 0.036 121.263 121.223 0.006 0.000 2.012 114 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 114 L C 2.335 179.168 176.870 -0.062 0.000 1.073 114 L CA 1.196 55.989 54.840 -0.079 0.000 0.748 114 L CB -1.013 41.029 42.059 -0.028 0.000 0.891 114 L HN 0.199 nan 8.230 nan 0.000 0.431 115 L N -0.830 120.379 121.223 -0.023 0.000 2.633 115 L HA -0.089 4.251 4.340 -0.000 0.000 0.235 115 L C 1.747 178.611 176.870 -0.010 0.000 1.163 115 L CA 0.294 55.128 54.840 -0.010 0.000 0.859 115 L CB -0.047 42.012 42.059 0.001 0.000 0.973 115 L HN 0.153 nan 8.230 nan 0.000 0.451 116 V N -0.158 119.742 119.914 -0.025 0.000 3.411 116 V HA 0.169 4.288 4.120 -0.000 0.000 0.287 116 V C 0.781 176.888 176.094 0.021 0.000 1.543 116 V CA -0.273 62.036 62.300 0.014 0.000 1.028 116 V CB 0.802 32.669 31.823 0.073 0.000 0.840 116 V HN 0.221 nan 8.190 nan 0.000 0.435 117 I N 1.431 121.932 120.570 -0.114 0.000 2.575 117 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 117 I C -1.918 174.330 176.117 0.219 0.000 1.085 117 I CA -1.651 59.624 61.300 -0.041 0.000 1.403 117 I CB 0.452 38.268 38.000 -0.307 0.000 1.409 117 I HN 0.040 nan 8.210 nan 0.000 0.557 118 P HA 0.144 nan 4.420 nan 0.000 0.276 118 P C 0.099 177.751 177.300 0.585 0.000 1.244 118 P CA -0.230 63.087 63.100 0.361 0.000 0.801 118 P CB 0.768 32.673 31.700 0.342 0.000 1.006 119 F N 0.340 120.387 119.950 0.161 0.000 2.206 119 F HA -0.056 4.471 4.527 -0.001 0.000 0.298 119 F C 1.932 177.741 175.800 0.015 0.000 1.090 119 F CA 1.309 59.359 58.000 0.085 0.000 1.323 119 F CB -0.914 38.048 39.000 -0.062 0.000 1.028 119 F HN 0.336 nan 8.300 nan 0.000 0.492 120 D N -2.079 118.469 120.400 0.246 0.000 3.051 120 D HA 0.217 4.857 4.640 -0.000 0.000 0.216 120 D C -0.617 175.761 176.300 0.131 0.000 1.454 120 D CA 0.557 54.680 54.000 0.206 0.000 1.400 120 D CB 0.862 41.705 40.800 0.071 0.000 0.975 120 D HN 0.003 nan 8.370 nan 0.000 0.212 121 c N 0.121 118.693 118.600 -0.046 0.000 2.994 121 c HA 0.516 5.086 4.570 -0.000 0.000 0.305 121 c C -1.136 172.879 174.090 -0.124 0.000 1.251 121 c CA -1.279 54.837 56.329 -0.354 0.000 1.478 121 c CB 0.095 42.119 42.510 -0.811 0.000 1.922 121 c HN 0.618 nan 8.230 nan 0.000 0.472 122 W N 1.570 122.957 121.300 0.146 0.000 2.611 122 W HA 0.351 5.010 4.660 -0.000 0.000 0.346 122 W C 0.549 177.093 176.519 0.042 0.000 1.365 122 W CA 0.005 57.391 57.345 0.068 0.000 1.313 122 W CB -0.412 29.067 29.460 0.033 0.000 1.351 122 W HN 0.853 nan 8.180 nan 0.000 0.576 123 E N 1.628 121.905 120.200 0.128 0.000 2.558 123 E HA 0.257 4.606 4.350 -0.000 0.000 0.205 123 E C -1.755 174.882 176.600 0.061 0.000 1.006 123 E CA -0.784 55.646 56.400 0.050 0.000 0.961 123 E CB -0.814 28.893 29.700 0.012 0.000 1.044 123 E HN 0.426 nan 8.360 nan 0.000 0.465 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.134 63.100 0.057 0.000 0.800 124 P CB 0.000 31.738 31.700 0.063 0.000 0.726