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 1f6f_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPEIHKcRSP DKETFTcWWN PGTXXXXXTN YSLTYSKEGE KTTYEcPDYK DATA SEQUENCE TSGPNScFFS KQYTSIWKIY IITVNATXXX XXSSSDPLYV DVTYIVEPEP DATA SEQUENCE PRNLTLEVKX XXXXKTYLWV KWSPPXXXXX XXXXXTMEYE IRLKXXXXXE DATA SEQUENCE WEIHFTGHQT QFKVFDLYPG QKYLVQTRCK PDHGYWSRWS QESSVEMPN 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.651 176.600 0.084 0.000 0.988 6 K CA 0.000 56.331 56.287 0.073 0.000 0.838 6 K CB 0.000 32.535 32.500 0.058 0.000 1.064 7 P HA 0.165 nan 4.420 nan 0.000 0.278 7 P C -1.600 175.736 177.300 0.060 0.000 1.238 7 P CA -0.265 62.873 63.100 0.064 0.000 0.794 7 P CB 0.914 32.634 31.700 0.034 0.000 0.955 8 E N 2.005 122.254 120.200 0.080 0.000 2.293 8 E HA 0.478 4.828 4.350 -0.000 0.000 0.270 8 E C -1.351 175.352 176.600 0.171 0.000 0.879 8 E CA -1.023 55.443 56.400 0.110 0.000 0.756 8 E CB 1.152 30.918 29.700 0.110 0.000 1.208 8 E HN 0.187 nan 8.360 nan 0.000 0.428 9 I N 4.433 125.108 120.570 0.174 0.000 2.379 9 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 9 I C 0.705 176.973 176.117 0.252 0.000 1.063 9 I CA 0.202 61.644 61.300 0.236 0.000 1.351 9 I CB 0.497 38.604 38.000 0.179 0.000 1.410 9 I HN 0.805 nan 8.210 nan 0.000 0.505 10 H N 8.454 127.640 119.070 0.193 0.000 2.284 10 H HA 0.123 4.679 4.556 -0.000 0.000 0.304 10 H C -0.118 175.286 175.328 0.127 0.000 1.069 10 H CA 1.889 58.018 56.048 0.135 0.000 1.327 10 H CB 0.284 30.116 29.762 0.116 0.000 1.387 10 H HN 0.626 nan 8.280 nan 0.000 0.498 11 K N -1.710 118.760 120.400 0.117 0.000 2.653 11 K HA 0.387 4.706 4.320 -0.000 0.000 0.274 11 K C -1.854 174.908 176.600 0.270 0.000 0.974 11 K CA -0.640 55.669 56.287 0.037 0.000 0.868 11 K CB 0.524 32.875 32.500 -0.249 0.000 1.408 11 K HN 0.074 nan 8.250 nan 0.000 0.397 12 c N 1.691 120.395 118.600 0.174 0.000 2.456 12 c HA 0.754 5.324 4.570 -0.000 0.000 0.325 12 c C -0.727 173.458 174.090 0.158 0.000 1.217 12 c CA -0.674 55.775 56.329 0.201 0.000 1.687 12 c CB 0.943 43.514 42.510 0.102 0.000 2.270 12 c HN 0.713 nan 8.230 nan 0.000 0.499 13 R N 1.194 121.833 120.500 0.232 0.000 2.668 13 R HA 0.681 5.021 4.340 -0.000 0.000 0.272 13 R C -1.216 175.191 176.300 0.178 0.000 1.019 13 R CA -0.345 55.857 56.100 0.171 0.000 0.894 13 R CB 1.982 32.409 30.300 0.211 0.000 1.228 13 R HN 0.752 nan 8.270 nan 0.000 0.460 14 S N 1.944 117.715 115.700 0.118 0.000 2.594 14 S HA 0.500 4.970 4.470 -0.000 0.000 0.296 14 S C -2.041 172.612 174.600 0.088 0.000 1.124 14 S CA -1.433 56.834 58.200 0.112 0.000 1.011 14 S CB 1.661 64.886 63.200 0.042 0.000 1.016 14 S HN 0.393 nan 8.310 nan 0.000 0.485 15 P HA 0.207 nan 4.420 nan 0.000 0.240 15 P C -0.166 177.162 177.300 0.046 0.000 1.190 15 P CA 0.617 63.762 63.100 0.074 0.000 0.781 15 P CB 0.041 31.796 31.700 0.092 0.000 0.931 16 D N -2.277 118.146 120.400 0.040 0.000 2.619 16 D HA 0.044 4.684 4.640 -0.000 0.000 0.300 16 D C 0.490 176.789 176.300 -0.002 0.000 1.502 16 D CA -0.346 53.665 54.000 0.019 0.000 0.865 16 D CB -0.645 40.174 40.800 0.033 0.000 1.343 16 D HN -0.133 nan 8.370 nan 0.000 0.447 17 K N -0.150 120.242 120.400 -0.012 0.000 3.472 17 K HA -0.238 4.082 4.320 -0.000 0.000 0.315 17 K C 0.427 177.012 176.600 -0.026 0.000 1.320 17 K CA 1.551 57.811 56.287 -0.046 0.000 0.962 17 K CB -1.074 31.378 32.500 -0.080 0.000 1.251 17 K HN 0.434 nan 8.250 nan 0.000 0.443 18 E N -0.119 120.089 120.200 0.013 0.000 2.413 18 E HA 0.011 4.361 4.350 -0.000 0.000 0.203 18 E C 0.660 177.283 176.600 0.039 0.000 0.957 18 E CA 0.987 57.403 56.400 0.026 0.000 0.950 18 E CB 0.892 30.613 29.700 0.034 0.000 0.957 18 E HN 0.474 nan 8.360 nan 0.000 0.497 19 T N -1.077 113.509 114.554 0.053 0.000 2.843 19 T HA 0.599 4.949 4.350 -0.000 0.000 0.302 19 T C -0.969 173.797 174.700 0.109 0.000 1.232 19 T CA -1.020 61.078 62.100 -0.004 0.000 1.009 19 T CB 1.693 70.540 68.868 -0.036 0.000 1.254 19 T HN 0.110 nan 8.240 nan 0.000 0.504 20 F N -1.541 118.280 119.950 -0.214 0.000 2.741 20 F HA 0.851 5.377 4.527 -0.000 0.000 0.313 20 F C -1.480 174.242 175.800 -0.130 0.000 1.153 20 F CA -0.936 56.961 58.000 -0.171 0.000 0.931 20 F CB 1.496 40.329 39.000 -0.278 0.000 1.335 20 F HN 0.730 nan 8.300 nan 0.000 0.460 21 T N 1.251 115.816 114.554 0.018 0.000 2.952 21 T HA 0.552 4.902 4.350 -0.000 0.000 0.305 21 T C -1.576 172.945 174.700 -0.298 0.000 1.064 21 T CA -0.479 61.451 62.100 -0.284 0.000 1.008 21 T CB 1.392 69.918 68.868 -0.571 0.000 1.078 21 T HN 0.874 nan 8.240 nan 0.000 0.459 22 c N 2.935 121.373 118.600 -0.270 0.000 2.456 22 c HA 0.719 5.289 4.570 -0.000 0.000 0.325 22 c C -0.606 173.401 174.090 -0.139 0.000 1.217 22 c CA -0.906 55.416 56.329 -0.012 0.000 1.687 22 c CB 0.769 43.392 42.510 0.189 0.000 2.270 22 c HN 0.761 nan 8.230 nan 0.000 0.499 23 W N 1.754 123.143 121.300 0.149 0.000 2.781 23 W HA 0.585 5.245 4.660 -0.000 0.000 0.345 23 W C -0.740 175.890 176.519 0.184 0.000 1.085 23 W CA -0.359 56.997 57.345 0.019 0.000 1.198 23 W CB 1.777 31.244 29.460 0.012 0.000 1.423 23 W HN 0.955 nan 8.180 nan 0.000 0.532 24 W N 1.056 122.508 121.300 0.254 0.000 3.040 24 W HA 0.550 5.210 4.660 -0.000 0.000 0.344 24 W C -1.318 175.197 176.519 -0.006 0.000 1.201 24 W CA -1.018 56.391 57.345 0.106 0.000 1.119 24 W CB 0.495 29.956 29.460 0.002 0.000 1.478 24 W HN 0.037 nan 8.180 nan 0.000 0.586 25 N N 1.478 120.332 118.700 0.257 0.000 2.346 25 N HA 0.393 5.133 4.740 -0.000 0.000 0.289 25 N C -2.759 172.776 175.510 0.041 0.000 1.027 25 N CA -1.693 51.402 53.050 0.075 0.000 0.864 25 N CB 1.842 40.346 38.487 0.028 0.000 1.370 25 N HN 0.049 nan 8.380 nan 0.000 0.481 26 P HA -0.029 nan 4.420 nan 0.000 0.263 26 P C 1.008 178.404 177.300 0.160 0.000 1.168 26 P CA 0.251 63.370 63.100 0.033 0.000 0.759 26 P CB 0.621 32.462 31.700 0.234 0.000 0.782 27 G N 2.299 111.287 108.800 0.313 0.000 2.402 27 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 27 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 27 G C 0.297 175.291 174.900 0.157 0.000 1.162 27 G CA 1.288 46.519 45.100 0.219 0.000 0.777 27 G HN 0.668 nan 8.290 nan 0.000 0.539 35 N N 1.595 120.093 118.700 -0.337 0.000 2.426 35 N HA 0.491 5.231 4.740 -0.000 0.000 0.275 35 N C -1.339 173.979 175.510 -0.322 0.000 1.019 35 N CA -0.421 52.463 53.050 -0.276 0.000 0.941 35 N CB 0.558 38.950 38.487 -0.159 0.000 1.123 35 N HN 0.562 nan 8.380 nan 0.000 0.486 36 Y N 1.827 122.090 120.300 -0.060 0.000 2.326 36 Y HA 0.334 4.884 4.550 -0.000 0.000 0.337 36 Y C 0.583 176.345 175.900 -0.230 0.000 1.023 36 Y CA -0.643 57.377 58.100 -0.132 0.000 1.143 36 Y CB 1.232 39.679 38.460 -0.022 0.000 1.183 36 Y HN 0.551 nan 8.280 nan 0.000 0.485 37 S N 4.481 120.135 115.700 -0.077 0.000 2.599 37 S HA 0.767 5.236 4.470 -0.000 0.000 0.287 37 S C -1.535 173.007 174.600 -0.096 0.000 1.105 37 S CA -0.953 57.221 58.200 -0.043 0.000 0.899 37 S CB 2.002 65.208 63.200 0.009 0.000 1.100 37 S HN 0.697 nan 8.310 nan 0.000 0.482 38 L N 2.206 123.468 121.223 0.065 0.000 2.385 38 L HA 0.789 5.129 4.340 -0.000 0.000 0.273 38 L C -0.650 176.284 176.870 0.108 0.000 0.990 38 L CA -0.162 54.671 54.840 -0.011 0.000 0.821 38 L CB 2.054 44.087 42.059 -0.044 0.000 1.279 38 L HN 1.154 nan 8.230 nan 0.000 0.412 39 T N 0.401 115.033 114.554 0.129 0.000 2.916 39 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 39 T C -0.874 174.013 174.700 0.311 0.000 1.064 39 T CA -0.551 61.656 62.100 0.179 0.000 1.011 39 T CB 1.906 70.816 68.868 0.071 0.000 1.152 39 T HN 0.650 nan 8.240 nan 0.000 0.510 40 Y N -1.457 118.950 120.300 0.178 0.000 2.725 40 Y HA 0.833 5.383 4.550 -0.000 0.000 0.333 40 Y C -0.808 175.252 175.900 0.267 0.000 1.242 40 Y CA -0.897 57.325 58.100 0.204 0.000 1.059 40 Y CB 0.870 39.501 38.460 0.284 0.000 1.306 40 Y HN 1.168 nan 8.280 nan 0.000 0.454 41 S N 0.019 115.934 115.700 0.357 0.000 2.656 41 S HA 0.708 5.177 4.470 -0.000 0.000 0.273 41 S C -2.073 172.667 174.600 0.233 0.000 1.168 41 S CA -1.294 57.066 58.200 0.267 0.000 0.817 41 S CB 2.257 65.531 63.200 0.123 0.000 1.146 41 S HN 0.684 nan 8.310 nan 0.000 0.475 42 K N 0.816 121.300 120.400 0.141 0.000 2.221 42 K HA 0.429 4.748 4.320 -0.000 0.000 0.258 42 K C 0.589 177.205 176.600 0.026 0.000 0.944 42 K CA -0.799 55.490 56.287 0.002 0.000 0.823 42 K CB 1.545 34.014 32.500 -0.053 0.000 1.113 42 K HN 0.685 nan 8.250 nan 0.000 0.431 43 E N 1.881 122.090 120.200 0.014 0.000 2.147 43 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 43 E C 1.649 178.271 176.600 0.037 0.000 1.005 43 E CA 1.954 58.384 56.400 0.049 0.000 0.810 43 E CB -0.043 29.693 29.700 0.060 0.000 0.736 43 E HN 0.918 nan 8.360 nan 0.000 0.460 44 G N 1.043 109.856 108.800 0.021 0.000 2.604 44 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 44 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 44 G C 1.042 175.959 174.900 0.029 0.000 1.265 44 G CA 0.670 45.783 45.100 0.023 0.000 0.804 44 G HN 0.299 nan 8.290 nan 0.000 0.579 45 E N -0.720 119.504 120.200 0.039 0.000 2.561 45 E HA 0.427 4.776 4.350 -0.000 0.000 0.254 45 E C 0.099 176.717 176.600 0.031 0.000 1.213 45 E CA -0.636 55.786 56.400 0.036 0.000 0.995 45 E CB 0.823 30.552 29.700 0.048 0.000 1.233 45 E HN 0.084 nan 8.360 nan 0.000 0.556 46 K N 0.317 120.722 120.400 0.008 0.000 2.576 46 K HA 0.117 4.437 4.320 -0.000 0.000 0.209 46 K C -0.370 176.199 176.600 -0.050 0.000 1.049 46 K CA -0.094 56.187 56.287 -0.010 0.000 1.140 46 K CB 0.841 33.333 32.500 -0.013 0.000 0.871 46 K HN 0.284 nan 8.250 nan 0.000 0.479 47 T N -0.189 114.321 114.554 -0.074 0.000 2.837 47 T HA 0.152 4.502 4.350 -0.000 0.000 0.285 47 T C -0.195 174.313 174.700 -0.320 0.000 0.984 47 T CA -0.216 61.749 62.100 -0.224 0.000 1.049 47 T CB 1.425 70.108 68.868 -0.309 0.000 0.947 47 T HN 0.006 nan 8.240 nan 0.000 0.472 48 T N 3.377 117.699 114.554 -0.385 0.000 2.929 48 T HA 0.688 5.038 4.350 -0.000 0.000 0.284 48 T C -1.573 172.781 174.700 -0.577 0.000 1.014 48 T CA -0.357 61.551 62.100 -0.320 0.000 1.051 48 T CB 0.308 69.077 68.868 -0.166 0.000 1.028 48 T HN 0.604 nan 8.240 nan 0.000 0.485 49 Y N 0.642 120.737 120.300 -0.342 0.000 2.609 49 Y HA 0.587 5.137 4.550 -0.000 0.000 0.342 49 Y C -0.060 175.644 175.900 -0.328 0.000 1.058 49 Y CA -1.244 56.606 58.100 -0.417 0.000 1.055 49 Y CB 1.670 39.660 38.460 -0.783 0.000 1.292 49 Y HN 0.661 nan 8.280 nan 0.000 0.476 50 E N 0.112 120.316 120.200 0.007 0.000 2.235 50 E HA 0.462 4.812 4.350 -0.000 0.000 0.265 50 E C -0.988 175.642 176.600 0.049 0.000 0.940 50 E CA -0.830 55.600 56.400 0.049 0.000 0.819 50 E CB 1.498 31.228 29.700 0.050 0.000 1.206 50 E HN 0.797 nan 8.360 nan 0.000 0.409 51 c N 5.624 124.207 118.600 -0.028 0.000 2.465 51 c HA 0.109 4.679 4.570 -0.000 0.000 0.402 51 c C -1.023 172.755 174.090 -0.519 0.000 1.448 51 c CA -0.690 55.414 56.329 -0.375 0.000 1.589 51 c CB -0.016 42.053 42.510 -0.735 0.000 2.535 51 c HN 0.673 nan 8.230 nan 0.000 0.600 52 P HA 0.153 nan 4.420 nan 0.000 0.249 52 P C -0.410 176.565 177.300 -0.542 0.000 1.229 52 P CA 1.013 63.688 63.100 -0.708 0.000 0.788 52 P CB 0.095 30.990 31.700 -1.342 0.000 1.072 53 D N -0.820 119.223 120.400 -0.594 0.000 2.400 53 D HA 0.063 4.703 4.640 -0.000 0.000 0.197 53 D C -0.896 175.201 176.300 -0.338 0.000 1.295 53 D CA -0.441 53.360 54.000 -0.331 0.000 0.878 53 D CB -0.107 40.596 40.800 -0.163 0.000 1.659 53 D HN -0.179 nan 8.370 nan 0.000 0.546 54 Y N 2.142 122.413 120.300 -0.048 0.000 2.493 54 Y HA 0.257 4.807 4.550 -0.000 0.000 0.275 54 Y C 2.052 177.935 175.900 -0.029 0.000 1.183 54 Y CA -0.144 57.954 58.100 -0.003 0.000 1.258 54 Y CB 0.744 39.244 38.460 0.067 0.000 1.108 54 Y HN 0.141 nan 8.280 nan 0.000 0.521 55 K N -0.158 120.278 120.400 0.060 0.000 2.218 55 K HA -0.021 4.299 4.320 -0.000 0.000 0.214 55 K C 2.205 178.762 176.600 -0.071 0.000 1.033 55 K CA 1.403 57.695 56.287 0.009 0.000 0.949 55 K CB -0.630 31.875 32.500 0.008 0.000 0.993 55 K HN 0.237 nan 8.250 nan 0.000 0.464 56 T N -0.321 114.147 114.554 -0.144 0.000 3.026 56 T HA -0.093 4.257 4.350 -0.000 0.000 0.271 56 T C 1.538 176.050 174.700 -0.313 0.000 1.149 56 T CA 1.851 63.782 62.100 -0.280 0.000 1.088 56 T CB -0.115 68.453 68.868 -0.499 0.000 0.857 56 T HN 0.050 nan 8.240 nan 0.000 0.551 57 S N -0.625 114.947 115.700 -0.213 0.000 2.578 57 S HA 0.550 5.020 4.470 -0.000 0.000 0.231 57 S C 0.873 175.445 174.600 -0.048 0.000 0.994 57 S CA 0.438 58.542 58.200 -0.159 0.000 0.956 57 S CB -0.740 62.328 63.200 -0.221 0.000 0.870 57 S HN 1.275 nan 8.310 nan 0.000 0.494 58 G N 2.274 111.047 108.800 -0.045 0.000 2.796 58 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.571 58 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.571 58 G C -3.020 171.866 174.900 -0.022 0.000 1.370 58 G CA -0.669 44.428 45.100 -0.006 0.000 0.856 58 G HN 0.304 nan 8.290 nan 0.000 0.538 59 P HA 0.103 nan 4.420 nan 0.000 0.266 59 P C 0.445 177.635 177.300 -0.185 0.000 1.193 59 P CA 0.663 63.731 63.100 -0.054 0.000 0.770 59 P CB 0.183 31.867 31.700 -0.028 0.000 0.836 60 N N -1.331 117.179 118.700 -0.318 0.000 2.714 60 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 60 N C -0.095 174.372 175.510 -1.737 0.000 1.117 60 N CA 1.446 53.884 53.050 -1.019 0.000 0.719 60 N CB -1.489 36.509 38.487 -0.814 0.000 1.081 60 N HN 0.720 nan 8.380 nan 0.000 0.557 61 S N -1.614 113.534 115.700 -0.919 0.000 2.667 61 S HA 0.703 5.173 4.470 -0.000 0.000 0.292 61 S C -0.412 174.085 174.600 -0.172 0.000 1.126 61 S CA -0.730 57.047 58.200 -0.705 0.000 0.881 61 S CB 3.375 66.125 63.200 -0.750 0.000 1.132 61 S HN 0.293 nan 8.310 nan 0.000 0.492 62 c N 2.121 120.627 118.600 -0.156 0.000 2.431 62 c HA 0.800 5.370 4.570 -0.000 0.000 0.321 62 c C -1.089 172.799 174.090 -0.338 0.000 1.202 62 c CA -0.759 55.427 56.329 -0.238 0.000 1.398 62 c CB -0.132 42.263 42.510 -0.192 0.000 2.047 62 c HN 0.819 nan 8.230 nan 0.000 0.465 63 F N 5.828 125.441 119.950 -0.561 0.000 2.436 63 F HA 0.767 5.294 4.527 -0.000 0.000 0.340 63 F C -1.261 174.129 175.800 -0.682 0.000 1.113 63 F CA -1.086 56.623 58.000 -0.485 0.000 1.022 63 F CB 0.790 39.590 39.000 -0.333 0.000 1.128 63 F HN 0.561 nan 8.300 nan 0.000 0.466 64 F N 4.796 123.937 119.950 -1.349 0.000 2.375 64 F HA 0.365 4.892 4.527 -0.000 0.000 0.361 64 F C 0.555 175.655 175.800 -1.168 0.000 1.117 64 F CA -0.618 56.683 58.000 -1.165 0.000 1.037 64 F CB 1.094 39.247 39.000 -1.412 0.000 1.192 64 F HN 0.551 nan 8.300 nan 0.000 0.452 65 S N 2.600 117.926 115.700 -0.622 0.000 2.625 65 S HA 0.264 4.733 4.470 -0.000 0.000 0.262 65 S C 1.348 175.905 174.600 -0.072 0.000 1.223 65 S CA -0.618 57.384 58.200 -0.330 0.000 0.993 65 S CB 0.789 64.010 63.200 0.035 0.000 1.051 65 S HN 0.657 nan 8.310 nan 0.000 0.562 66 K N 0.128 120.525 120.400 -0.006 0.000 2.152 66 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 66 K C 2.383 178.976 176.600 -0.011 0.000 1.048 66 K CA 1.575 57.870 56.287 0.013 0.000 0.933 66 K CB -0.331 32.185 32.500 0.026 0.000 0.721 66 K HN 0.716 nan 8.250 nan 0.000 0.447 67 Q N -0.024 119.731 119.800 -0.074 0.000 2.226 67 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 67 Q C 0.554 176.309 176.000 -0.409 0.000 0.975 67 Q CA 1.449 57.083 55.803 -0.281 0.000 0.866 67 Q CB 0.177 28.642 28.738 -0.456 0.000 0.915 67 Q HN 0.440 nan 8.270 nan 0.000 0.440 68 Y N -1.011 119.302 120.300 0.022 0.000 2.531 68 Y HA 0.307 4.856 4.550 -0.000 0.000 0.249 68 Y C -0.110 175.901 175.900 0.185 0.000 1.168 68 Y CA -0.280 57.878 58.100 0.097 0.000 1.226 68 Y CB 1.136 39.639 38.460 0.071 0.000 1.177 68 Y HN -0.167 nan 8.280 nan 0.000 0.527 69 T N 0.471 115.168 114.554 0.238 0.000 2.771 69 T HA 0.481 4.831 4.350 -0.000 0.000 0.281 69 T C -0.524 174.307 174.700 0.218 0.000 0.982 69 T CA -0.531 61.723 62.100 0.256 0.000 0.978 69 T CB 1.448 70.407 68.868 0.153 0.000 0.930 69 T HN 0.056 nan 8.240 nan 0.000 0.447 70 S N 2.188 118.053 115.700 0.276 0.000 2.547 70 S HA 0.452 4.922 4.470 -0.000 0.000 0.281 70 S C 0.612 175.215 174.600 0.005 0.000 1.118 70 S CA -0.914 57.373 58.200 0.146 0.000 0.947 70 S CB 0.562 63.867 63.200 0.175 0.000 1.053 70 S HN 0.717 nan 8.310 nan 0.000 0.482 71 I N 0.903 121.294 120.570 -0.298 0.000 3.855 71 I HA 0.421 4.591 4.170 -0.000 0.000 0.327 71 I C -0.040 175.722 176.117 -0.592 0.000 1.359 71 I CA -0.274 60.738 61.300 -0.480 0.000 1.142 71 I CB -0.259 37.332 38.000 -0.682 0.000 1.041 71 I HN 0.599 nan 8.210 nan 0.000 0.403 72 W N 1.895 123.194 121.300 -0.002 0.000 3.008 72 W HA 0.404 5.064 4.660 -0.000 0.000 0.355 72 W C 0.279 176.771 176.519 -0.045 0.000 1.095 72 W CA -0.483 56.850 57.345 -0.020 0.000 1.738 72 W CB 0.598 30.047 29.460 -0.019 0.000 1.091 72 W HN -0.119 nan 8.180 nan 0.000 0.574 73 K N 0.329 120.768 120.400 0.065 0.000 2.536 73 K HA 0.428 4.748 4.320 -0.000 0.000 0.269 73 K C -1.015 175.527 176.600 -0.097 0.000 0.965 73 K CA -1.002 55.269 56.287 -0.028 0.000 0.860 73 K CB 2.602 35.049 32.500 -0.089 0.000 1.423 73 K HN -0.267 nan 8.250 nan 0.000 0.438 74 I N 2.325 122.854 120.570 -0.070 0.000 2.395 74 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 74 I C -0.709 175.372 176.117 -0.061 0.000 1.023 74 I CA -0.518 60.773 61.300 -0.015 0.000 1.350 74 I CB 0.298 38.331 38.000 0.056 0.000 1.409 74 I HN 0.356 nan 8.210 nan 0.000 0.507 75 Y N 6.311 126.563 120.300 -0.080 0.000 2.308 75 Y HA 0.435 4.985 4.550 -0.000 0.000 0.329 75 Y C 0.291 176.118 175.900 -0.122 0.000 1.111 75 Y CA -0.494 57.566 58.100 -0.067 0.000 1.179 75 Y CB 1.001 39.357 38.460 -0.173 0.000 1.201 75 Y HN 0.333 nan 8.280 nan 0.000 0.483 76 I N 5.720 126.310 120.570 0.033 0.000 2.388 76 I HA 0.309 4.479 4.170 -0.000 0.000 0.281 76 I C -0.620 175.485 176.117 -0.020 0.000 1.046 76 I CA -0.159 61.008 61.300 -0.222 0.000 1.187 76 I CB 0.245 38.079 38.000 -0.278 0.000 1.351 76 I HN 0.432 nan 8.210 nan 0.000 0.472 77 I N 5.192 125.747 120.570 -0.025 0.000 2.428 77 I HA 0.408 4.578 4.170 -0.000 0.000 0.296 77 I C 0.383 176.523 176.117 0.039 0.000 0.985 77 I CA -0.185 61.163 61.300 0.081 0.000 1.260 77 I CB 1.936 39.988 38.000 0.086 0.000 1.389 77 I HN 0.530 nan 8.210 nan 0.000 0.484 78 T N 3.381 117.976 114.554 0.068 0.000 2.993 78 T HA 0.566 4.916 4.350 -0.000 0.000 0.312 78 T C -0.889 173.812 174.700 0.001 0.000 1.115 78 T CA -0.672 61.447 62.100 0.031 0.000 1.027 78 T CB 1.420 70.302 68.868 0.022 0.000 1.116 78 T HN 0.170 nan 8.240 nan 0.000 0.464 79 V N 4.509 124.396 119.914 -0.044 0.000 2.481 79 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 79 V C 0.010 176.050 176.094 -0.090 0.000 1.042 79 V CA -0.866 61.340 62.300 -0.156 0.000 0.928 79 V CB 1.397 33.043 31.823 -0.294 0.000 0.986 79 V HN 0.918 nan 8.190 nan 0.000 0.462 80 N N 2.441 121.090 118.700 -0.086 0.000 2.319 80 N HA 0.794 5.534 4.740 -0.000 0.000 0.305 80 N C -0.755 174.783 175.510 0.046 0.000 1.103 80 N CA -0.409 52.633 53.050 -0.014 0.000 0.815 80 N CB 2.515 40.992 38.487 -0.016 0.000 1.288 80 N HN 0.787 nan 8.380 nan 0.000 0.493 81 A N 0.491 123.342 122.820 0.051 0.000 2.381 81 A HA 0.703 5.023 4.320 -0.000 0.000 0.299 81 A C -0.131 177.420 177.584 -0.055 0.000 1.049 81 A CA -0.516 51.525 52.037 0.007 0.000 0.715 81 A CB 1.011 20.087 19.000 0.125 0.000 1.222 81 A HN 0.673 nan 8.150 nan 0.000 0.428 89 S N 1.869 117.582 115.700 0.023 0.000 2.641 89 S HA 0.558 5.028 4.470 -0.000 0.000 0.251 89 S C 0.782 175.401 174.600 0.030 0.000 1.332 89 S CA 0.048 58.261 58.200 0.022 0.000 0.968 89 S CB 0.736 63.948 63.200 0.020 0.000 0.987 89 S HN 1.030 nan 8.310 nan 0.000 0.587 90 S N -0.325 115.392 115.700 0.028 0.000 2.798 90 S HA 0.481 4.951 4.470 -0.000 0.000 0.312 90 S C -1.422 173.206 174.600 0.047 0.000 1.122 90 S CA -1.072 57.151 58.200 0.039 0.000 0.949 90 S CB 0.505 63.726 63.200 0.035 0.000 1.235 90 S HN 0.534 nan 8.310 nan 0.000 0.552 91 D N 3.106 123.542 120.400 0.059 0.000 2.390 91 D HA 0.319 4.958 4.640 -0.000 0.000 0.249 91 D C -2.113 174.232 176.300 0.075 0.000 1.144 91 D CA -0.873 53.170 54.000 0.072 0.000 0.880 91 D CB 0.318 41.166 40.800 0.081 0.000 1.182 91 D HN 0.410 nan 8.370 nan 0.000 0.451 92 P HA 0.046 nan 4.420 nan 0.000 0.268 92 P C -0.551 176.778 177.300 0.047 0.000 1.204 92 P CA -0.484 62.632 63.100 0.027 0.000 0.768 92 P CB 0.789 32.498 31.700 0.015 0.000 0.842 93 L N 4.806 125.998 121.223 -0.052 0.000 2.329 93 L HA 0.464 4.804 4.340 -0.000 0.000 0.279 93 L C -1.248 175.517 176.870 -0.174 0.000 1.014 93 L CA -0.985 53.867 54.840 0.019 0.000 0.814 93 L CB 0.995 43.089 42.059 0.058 0.000 1.257 93 L HN 0.181 nan 8.230 nan 0.000 0.424 94 Y N 4.309 124.623 120.300 0.023 0.000 2.335 94 Y HA 0.631 5.181 4.550 -0.000 0.000 0.339 94 Y C -0.175 175.708 175.900 -0.028 0.000 0.987 94 Y CA -0.746 57.357 58.100 0.006 0.000 1.140 94 Y CB 1.636 40.086 38.460 -0.017 0.000 1.173 94 Y HN 0.305 nan 8.280 nan 0.000 0.486 95 V N 3.496 123.429 119.914 0.032 0.000 2.540 95 V HA 0.330 4.450 4.120 -0.000 0.000 0.302 95 V C -0.817 175.232 176.094 -0.075 0.000 1.035 95 V CA -0.936 61.322 62.300 -0.070 0.000 0.873 95 V CB 2.060 33.742 31.823 -0.234 0.000 0.992 95 V HN 0.671 nan 8.190 nan 0.000 0.428 96 D N 3.292 123.622 120.400 -0.118 0.000 2.471 96 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 96 D C 0.776 176.988 176.300 -0.147 0.000 1.116 96 D CA -0.378 53.562 54.000 -0.100 0.000 0.853 96 D CB 2.330 43.061 40.800 -0.116 0.000 1.123 96 D HN 0.222 nan 8.370 nan 0.000 0.540 97 V N 3.327 123.081 119.914 -0.266 0.000 2.546 97 V HA -0.246 3.874 4.120 -0.000 0.000 0.254 97 V C 2.418 178.407 176.094 -0.175 0.000 1.076 97 V CA 2.460 64.542 62.300 -0.365 0.000 1.087 97 V CB -1.011 30.574 31.823 -0.398 0.000 0.674 97 V HN 0.765 nan 8.190 nan 0.000 0.470 98 T N -3.596 110.904 114.554 -0.089 0.000 3.085 98 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 98 T C 1.364 175.995 174.700 -0.114 0.000 1.127 98 T CA 0.798 62.843 62.100 -0.091 0.000 1.103 98 T CB -0.361 68.440 68.868 -0.112 0.000 0.921 98 T HN 0.475 nan 8.240 nan 0.000 0.510 99 Y N 1.310 121.523 120.300 -0.145 0.000 2.458 99 Y HA 0.460 5.010 4.550 -0.000 0.000 0.256 99 Y C 1.484 177.351 175.900 -0.055 0.000 1.159 99 Y CA -1.302 56.729 58.100 -0.116 0.000 1.261 99 Y CB 0.111 38.487 38.460 -0.138 0.000 1.119 99 Y HN 0.428 nan 8.280 nan 0.000 0.524 100 I N -3.110 117.516 120.570 0.093 0.000 3.856 100 I HA 0.355 4.525 4.170 -0.000 0.000 0.330 100 I C -0.716 175.516 176.117 0.191 0.000 1.546 100 I CA -0.320 61.117 61.300 0.229 0.000 1.132 100 I CB -0.035 38.029 38.000 0.106 0.000 1.157 100 I HN -0.333 nan 8.210 nan 0.000 0.440 101 V N 2.123 122.094 119.914 0.095 0.000 2.508 101 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 101 V C 0.270 176.429 176.094 0.109 0.000 1.041 101 V CA 0.063 62.397 62.300 0.056 0.000 1.016 101 V CB 0.985 32.789 31.823 -0.032 0.000 0.984 101 V HN 0.483 nan 8.190 nan 0.000 0.478 102 E N 7.398 127.650 120.200 0.087 0.000 2.518 102 E HA 0.356 4.706 4.350 -0.000 0.000 0.240 102 E C -2.348 174.270 176.600 0.030 0.000 0.996 102 E CA -1.682 54.761 56.400 0.072 0.000 0.768 102 E CB 1.684 31.413 29.700 0.049 0.000 1.329 102 E HN 0.573 nan 8.360 nan 0.000 0.408 103 P HA -0.003 nan 4.420 nan 0.000 0.281 103 P C -0.376 176.931 177.300 0.012 0.000 1.274 103 P CA -0.007 63.093 63.100 0.001 0.000 0.794 103 P CB 0.747 32.431 31.700 -0.026 0.000 1.201 104 E N -0.657 119.555 120.200 0.020 0.000 2.222 104 E HA 0.415 4.765 4.350 -0.000 0.000 0.272 104 E C -2.138 174.482 176.600 0.034 0.000 0.982 104 E CA -2.196 54.221 56.400 0.028 0.000 0.842 104 E CB -0.138 29.584 29.700 0.038 0.000 1.144 104 E HN 0.285 nan 8.360 nan 0.000 0.397 105 P HA 0.044 nan 4.420 nan 0.000 0.269 105 P C -2.406 174.943 177.300 0.081 0.000 1.211 105 P CA -0.615 62.510 63.100 0.042 0.000 0.781 105 P CB -0.261 31.464 31.700 0.042 0.000 0.877 106 P HA 0.155 nan 4.420 nan 0.000 0.271 106 P C -0.398 176.986 177.300 0.140 0.000 1.233 106 P CA 0.063 63.271 63.100 0.181 0.000 0.789 106 P CB 0.590 32.399 31.700 0.182 0.000 0.951 107 R N 0.354 120.951 120.500 0.161 0.000 2.930 107 R HA 0.553 4.893 4.340 -0.000 0.000 0.257 107 R C -0.565 175.805 176.300 0.117 0.000 1.107 107 R CA -0.979 55.191 56.100 0.115 0.000 0.999 107 R CB 0.419 30.770 30.300 0.084 0.000 1.209 107 R HN 0.269 nan 8.270 nan 0.000 0.486 108 N N -0.162 118.584 118.700 0.077 0.000 2.758 108 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 108 N C -0.972 174.581 175.510 0.072 0.000 1.076 108 N CA 0.428 53.509 53.050 0.052 0.000 0.696 108 N CB -1.006 37.497 38.487 0.026 0.000 0.979 108 N HN 0.491 nan 8.380 nan 0.000 0.550 109 L N 1.579 122.858 121.223 0.094 0.000 2.433 109 L HA 0.218 4.557 4.340 -0.000 0.000 0.275 109 L C 0.569 177.481 176.870 0.070 0.000 1.128 109 L CA 0.311 55.221 54.840 0.117 0.000 0.875 109 L CB 0.320 42.442 42.059 0.105 0.000 1.171 109 L HN 0.293 nan 8.230 nan 0.000 0.463 110 T N 3.399 117.984 114.554 0.053 0.000 2.863 110 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 110 T C -0.659 174.053 174.700 0.019 0.000 1.009 110 T CA -0.882 61.223 62.100 0.009 0.000 0.989 110 T CB 1.641 70.477 68.868 -0.054 0.000 1.004 110 T HN 0.279 nan 8.240 nan 0.000 0.455 111 L N 1.692 122.930 121.223 0.025 0.000 2.362 111 L HA 0.700 5.040 4.340 -0.000 0.000 0.275 111 L C -0.050 176.838 176.870 0.031 0.000 0.998 111 L CA -0.608 54.261 54.840 0.048 0.000 0.820 111 L CB 1.641 43.742 42.059 0.069 0.000 1.270 111 L HN 0.893 nan 8.230 nan 0.000 0.415 112 E N 1.798 122.027 120.200 0.048 0.000 2.275 112 E HA 0.606 4.956 4.350 -0.000 0.000 0.270 112 E C -1.572 175.041 176.600 0.020 0.000 0.882 112 E CA -0.672 55.751 56.400 0.037 0.000 0.758 112 E CB 2.386 32.106 29.700 0.034 0.000 1.195 112 E HN 0.331 nan 8.360 nan 0.000 0.419 113 V N 4.358 124.261 119.914 -0.019 0.000 2.649 113 V HA 0.357 4.477 4.120 -0.000 0.000 0.292 113 V C 0.387 176.386 176.094 -0.159 0.000 1.055 113 V CA -0.141 62.108 62.300 -0.086 0.000 1.023 113 V CB 1.198 33.000 31.823 -0.035 0.000 0.992 113 V HN 0.617 nan 8.190 nan 0.000 0.480 121 T N 1.613 116.282 114.554 0.192 0.000 3.483 121 T HA 0.417 4.767 4.350 -0.000 0.000 0.329 121 T C -1.806 173.010 174.700 0.193 0.000 1.014 121 T CA -0.796 61.384 62.100 0.133 0.000 1.056 121 T CB 0.729 69.639 68.868 0.071 0.000 1.090 121 T HN 0.274 nan 8.240 nan 0.000 0.460 122 Y N 1.470 121.739 120.300 -0.052 0.000 2.605 122 Y HA 0.890 5.440 4.550 -0.000 0.000 0.343 122 Y C -1.174 174.649 175.900 -0.128 0.000 1.036 122 Y CA -1.955 56.044 58.100 -0.168 0.000 1.065 122 Y CB 1.072 39.249 38.460 -0.471 0.000 1.288 122 Y HN 0.468 nan 8.280 nan 0.000 0.481 123 L N 2.862 124.051 121.223 -0.057 0.000 2.264 123 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 123 L C -1.280 175.642 176.870 0.088 0.000 1.044 123 L CA -0.681 54.140 54.840 -0.031 0.000 0.807 123 L CB 0.526 42.589 42.059 0.006 0.000 1.192 123 L HN 0.750 nan 8.230 nan 0.000 0.425 124 W N 6.881 128.105 121.300 -0.127 0.000 2.332 124 W HA 0.517 5.176 4.660 -0.000 0.000 0.306 124 W C -1.151 175.387 176.519 0.033 0.000 1.149 124 W CA -0.925 56.405 57.345 -0.025 0.000 1.271 124 W CB 1.179 30.590 29.460 -0.081 0.000 1.243 124 W HN 0.305 nan 8.180 nan 0.000 0.459 125 V N 7.488 127.666 119.914 0.441 0.000 2.435 125 V HA 0.450 4.570 4.120 -0.000 0.000 0.290 125 V C -0.110 176.156 176.094 0.286 0.000 1.030 125 V CA -0.845 61.659 62.300 0.341 0.000 0.881 125 V CB 1.426 33.504 31.823 0.424 0.000 0.983 125 V HN 0.303 nan 8.190 nan 0.000 0.445 126 K N 4.316 124.810 120.400 0.156 0.000 2.468 126 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 126 K C -1.334 175.337 176.600 0.119 0.000 0.932 126 K CA -0.625 55.602 56.287 -0.100 0.000 0.794 126 K CB 2.707 34.981 32.500 -0.377 0.000 1.241 126 K HN 0.786 nan 8.250 nan 0.000 0.428 127 W N -0.340 120.875 121.300 -0.142 0.000 3.098 127 W HA 0.728 5.388 4.660 -0.000 0.000 0.367 127 W C -1.086 175.349 176.519 -0.140 0.000 1.163 127 W CA -0.852 56.417 57.345 -0.127 0.000 1.113 127 W CB 0.840 30.225 29.460 -0.125 0.000 1.501 127 W HN 0.275 nan 8.180 nan 0.000 0.598 128 S N 1.727 117.489 115.700 0.104 0.000 2.564 128 S HA 0.594 5.064 4.470 -0.000 0.000 0.274 128 S C -2.675 172.038 174.600 0.187 0.000 1.124 128 S CA -1.187 57.028 58.200 0.024 0.000 0.869 128 S CB 2.331 65.536 63.200 0.008 0.000 1.105 128 S HN 0.350 nan 8.310 nan 0.000 0.472 129 P HA 0.454 nan 4.420 nan 0.000 0.276 129 P C -2.828 174.571 177.300 0.166 0.000 1.261 129 P CA -1.490 61.779 63.100 0.281 0.000 0.800 129 P CB -0.502 31.366 31.700 0.280 0.000 1.066 142 M N 0.703 120.156 119.600 -0.245 0.000 2.578 142 M HA 0.470 4.950 4.480 -0.000 0.000 0.276 142 M C -1.264 174.890 176.300 -0.243 0.000 1.245 142 M CA -0.742 54.376 55.300 -0.304 0.000 0.871 142 M CB 3.033 35.359 32.600 -0.456 0.000 1.722 142 M HN 0.814 nan 8.290 nan 0.000 0.473 143 E N 0.366 120.404 120.200 -0.270 0.000 2.227 143 E HA 0.651 5.001 4.350 -0.000 0.000 0.268 143 E C -1.785 174.594 176.600 -0.368 0.000 0.990 143 E CA -0.521 55.805 56.400 -0.124 0.000 0.856 143 E CB 1.801 31.504 29.700 0.005 0.000 1.159 143 E HN 0.387 nan 8.360 nan 0.000 0.401 144 Y N -0.171 120.106 120.300 -0.038 0.000 2.634 144 Y HA 0.442 4.992 4.550 0.000 0.000 0.340 144 Y C -0.279 175.552 175.900 -0.115 0.000 1.058 144 Y CA -0.886 57.208 58.100 -0.009 0.000 1.081 144 Y CB 2.196 40.673 38.460 0.030 0.000 1.295 144 Y HN 0.352 nan 8.280 nan 0.000 0.487 145 E N 2.206 122.427 120.200 0.036 0.000 2.307 145 E HA 0.400 4.750 4.350 -0.000 0.000 0.280 145 E C -1.554 174.979 176.600 -0.112 0.000 0.900 145 E CA -0.447 55.911 56.400 -0.070 0.000 0.790 145 E CB 2.237 31.864 29.700 -0.123 0.000 1.261 145 E HN 0.603 nan 8.360 nan 0.000 0.405 146 I N 0.317 120.770 120.570 -0.195 0.000 2.607 146 I HA 0.714 4.884 4.170 -0.000 0.000 0.305 146 I C -0.474 175.628 176.117 -0.026 0.000 0.995 146 I CA -0.911 60.279 61.300 -0.183 0.000 1.148 146 I CB 1.723 39.500 38.000 -0.371 0.000 1.323 146 I HN 0.440 nan 8.210 nan 0.000 0.461 147 R N 5.968 126.434 120.500 -0.056 0.000 2.668 147 R HA 0.828 5.168 4.340 -0.000 0.000 0.272 147 R C -2.000 174.375 176.300 0.125 0.000 1.019 147 R CA -0.997 55.089 56.100 -0.023 0.000 0.894 147 R CB 2.097 32.202 30.300 -0.324 0.000 1.228 147 R HN 0.962 nan 8.270 nan 0.000 0.460 148 L N -0.118 121.264 121.223 0.264 0.000 2.493 148 L HA 0.689 5.029 4.340 -0.000 0.000 0.265 148 L C -1.360 175.586 176.870 0.128 0.000 0.954 148 L CA -1.116 53.873 54.840 0.248 0.000 0.844 148 L CB 2.201 44.296 42.059 0.060 0.000 1.302 148 L HN 0.647 nan 8.230 nan 0.000 0.405 156 W N 0.996 122.232 121.300 -0.106 0.000 2.799 156 W HA 0.430 5.090 4.660 0.000 0.000 0.349 156 W C 0.024 176.483 176.519 -0.099 0.000 1.100 156 W CA -0.744 56.525 57.345 -0.127 0.000 1.174 156 W CB 0.779 30.102 29.460 -0.229 0.000 1.427 156 W HN -0.066 nan 8.180 nan 0.000 0.547 157 E N 2.707 123.006 120.200 0.165 0.000 2.014 157 E HA 0.234 4.584 4.350 -0.000 0.000 0.275 157 E C -0.437 176.195 176.600 0.052 0.000 0.997 157 E CA -0.354 56.083 56.400 0.063 0.000 0.804 157 E CB 0.270 30.007 29.700 0.061 0.000 1.090 157 E HN 0.227 nan 8.360 nan 0.000 0.401 158 I N 3.660 124.225 120.570 -0.009 0.000 2.638 158 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 158 I C 0.259 176.320 176.117 -0.094 0.000 1.088 158 I CA -0.154 61.146 61.300 0.001 0.000 1.397 158 I CB 0.611 38.621 38.000 0.016 0.000 1.414 158 I HN 0.588 nan 8.210 nan 0.000 0.566 159 H N 5.255 124.311 119.070 -0.022 0.000 3.092 159 H HA 0.218 4.774 4.556 -0.000 0.000 0.308 159 H C -1.003 174.265 175.328 -0.099 0.000 1.047 159 H CA -0.528 55.469 56.048 -0.084 0.000 1.466 159 H CB 1.611 31.176 29.762 -0.328 0.000 1.597 159 H HN 0.475 nan 8.280 nan 0.000 0.512 160 F N 3.274 123.242 119.950 0.030 0.000 2.504 160 F HA 0.033 4.560 4.527 -0.000 0.000 0.369 160 F C 1.411 177.256 175.800 0.076 0.000 1.082 160 F CA 0.467 58.502 58.000 0.059 0.000 1.216 160 F CB 0.975 40.031 39.000 0.094 0.000 1.108 160 F HN 0.452 nan 8.300 nan 0.000 0.554 161 T N 3.080 117.322 114.554 -0.520 0.000 3.044 161 T HA 0.447 4.797 4.350 -0.000 0.000 0.260 161 T C 1.084 175.640 174.700 -0.241 0.000 1.019 161 T CA 0.557 62.538 62.100 -0.199 0.000 0.921 161 T CB -0.736 68.115 68.868 -0.027 0.000 1.053 161 T HN 1.301 nan 8.240 nan 0.000 0.533 162 G N 1.919 110.140 108.800 -0.964 0.000 2.556 162 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.283 162 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.283 162 G C 0.373 175.276 174.900 0.004 0.000 1.177 162 G CA 0.469 45.281 45.100 -0.479 0.000 0.978 162 G HN 0.654 nan 8.290 nan 0.000 0.554 163 H N 1.576 120.712 119.070 0.110 0.000 2.539 163 H HA 0.249 4.805 4.556 -0.000 0.000 0.269 163 H C 1.360 176.819 175.328 0.218 0.000 0.980 163 H CA 0.181 56.340 56.048 0.186 0.000 1.152 163 H CB 0.227 30.059 29.762 0.117 0.000 1.407 163 H HN 0.438 nan 8.280 nan 0.000 0.564 164 Q N 0.937 120.913 119.800 0.292 0.000 2.392 164 Q HA 0.016 4.356 4.340 -0.000 0.000 0.262 164 Q C 0.796 176.815 176.000 0.032 0.000 1.003 164 Q CA 0.628 56.530 55.803 0.166 0.000 0.888 164 Q CB 0.907 29.774 28.738 0.214 0.000 1.260 164 Q HN 0.308 nan 8.270 nan 0.000 0.435 165 T N -1.826 112.524 114.554 -0.341 0.000 3.182 165 T HA 0.162 4.512 4.350 -0.000 0.000 0.277 165 T C -0.283 173.397 174.700 -1.699 0.000 1.013 165 T CA -0.474 60.963 62.100 -1.106 0.000 0.900 165 T CB 0.128 68.515 68.868 -0.802 0.000 1.098 165 T HN 0.636 nan 8.240 nan 0.000 0.543 166 Q N -0.059 119.187 119.800 -0.925 0.000 2.377 166 Q HA 0.738 5.078 4.340 -0.000 0.000 0.279 166 Q C -1.980 174.094 176.000 0.123 0.000 1.049 166 Q CA -1.222 54.271 55.803 -0.516 0.000 0.825 166 Q CB 1.898 30.546 28.738 -0.149 0.000 1.401 166 Q HN 0.178 nan 8.270 nan 0.000 0.404 167 F N 0.640 120.716 119.950 0.211 0.000 2.588 167 F HA 0.499 5.026 4.527 -0.000 0.000 0.314 167 F C -1.442 174.466 175.800 0.180 0.000 1.134 167 F CA -0.521 57.630 58.000 0.252 0.000 0.961 167 F CB 2.260 41.478 39.000 0.363 0.000 1.239 167 F HN 0.529 nan 8.300 nan 0.000 0.448 168 K N 4.458 124.534 120.400 -0.541 0.000 2.156 168 K HA 0.729 5.049 4.320 -0.000 0.000 0.271 168 K C -1.475 174.710 176.600 -0.693 0.000 0.995 168 K CA -0.819 55.131 56.287 -0.561 0.000 0.890 168 K CB 2.025 34.046 32.500 -0.798 0.000 1.073 168 K HN 0.404 nan 8.250 nan 0.000 0.454 169 V N 4.802 124.415 119.914 -0.503 0.000 2.483 169 V HA 0.420 4.540 4.120 -0.000 0.000 0.297 169 V C -0.842 175.040 176.094 -0.353 0.000 1.027 169 V CA -0.903 61.229 62.300 -0.279 0.000 0.855 169 V CB 0.650 32.434 31.823 -0.065 0.000 0.995 169 V HN 0.556 nan 8.190 nan 0.000 0.424 170 F N 1.116 121.091 119.950 0.041 0.000 2.509 170 F HA 0.581 5.108 4.527 -0.001 0.000 0.334 170 F C 0.695 176.541 175.800 0.076 0.000 1.060 170 F CA -1.083 56.950 58.000 0.056 0.000 0.997 170 F CB 0.629 39.626 39.000 -0.007 0.000 1.271 170 F HN 0.537 nan 8.300 nan 0.000 0.488 171 D N 1.848 122.425 120.400 0.295 0.000 3.038 171 D HA -0.175 4.465 4.640 -0.000 0.000 0.229 171 D C -0.956 175.463 176.300 0.200 0.000 1.182 171 D CA 0.685 54.800 54.000 0.191 0.000 0.852 171 D CB -0.863 40.030 40.800 0.156 0.000 0.932 171 D HN 0.293 nan 8.370 nan 0.000 0.406 172 L N 0.005 121.353 121.223 0.208 0.000 2.313 172 L HA 0.435 4.774 4.340 -0.000 0.000 0.268 172 L C 0.376 177.482 176.870 0.393 0.000 1.010 172 L CA -1.220 53.820 54.840 0.333 0.000 0.814 172 L CB 0.766 42.958 42.059 0.221 0.000 1.304 172 L HN -0.047 nan 8.230 nan 0.000 0.441 173 Y N 1.148 121.628 120.300 0.301 0.000 2.496 173 Y HA 0.180 4.730 4.550 0.000 0.000 0.334 173 Y C -1.941 174.022 175.900 0.105 0.000 1.080 173 Y CA -2.396 55.798 58.100 0.158 0.000 1.355 173 Y CB -0.332 38.180 38.460 0.087 0.000 1.193 173 Y HN 0.206 nan 8.280 nan 0.000 0.523 174 P HA 0.177 nan 4.420 nan 0.000 0.271 174 P C 0.255 177.594 177.300 0.065 0.000 1.216 174 P CA 0.571 63.724 63.100 0.087 0.000 0.771 174 P CB 0.756 32.479 31.700 0.038 0.000 0.864 175 G N 1.445 110.269 108.800 0.039 0.000 2.341 175 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.278 175 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.278 175 G C -0.408 174.469 174.900 -0.039 0.000 1.111 175 G CA -0.184 44.919 45.100 0.005 0.000 0.982 175 G HN 0.710 nan 8.290 nan 0.000 0.502 176 Q N -0.705 119.038 119.800 -0.095 0.000 2.353 176 Q HA 0.489 4.829 4.340 -0.000 0.000 0.275 176 Q C -0.650 175.184 176.000 -0.276 0.000 1.029 176 Q CA -1.012 54.648 55.803 -0.238 0.000 0.848 176 Q CB 1.377 29.861 28.738 -0.425 0.000 1.390 176 Q HN 0.256 nan 8.270 nan 0.000 0.401 177 K N 2.353 122.612 120.400 -0.235 0.000 2.249 177 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 177 K C -1.304 175.174 176.600 -0.204 0.000 1.033 177 K CA -0.174 56.030 56.287 -0.138 0.000 0.946 177 K CB 0.688 33.141 32.500 -0.079 0.000 1.005 177 K HN 0.394 nan 8.250 nan 0.000 0.469 178 Y N 1.976 122.272 120.300 -0.007 0.000 2.377 178 Y HA 0.313 4.863 4.550 -0.000 0.000 0.339 178 Y C 0.004 175.906 175.900 0.002 0.000 1.011 178 Y CA -0.805 57.287 58.100 -0.014 0.000 1.093 178 Y CB 1.204 39.674 38.460 0.017 0.000 1.201 178 Y HN 0.282 nan 8.280 nan 0.000 0.455 179 L N 4.754 126.091 121.223 0.189 0.000 2.289 179 L HA 0.731 5.070 4.340 -0.000 0.000 0.285 179 L C -0.518 176.500 176.870 0.247 0.000 1.049 179 L CA -1.022 53.917 54.840 0.164 0.000 0.804 179 L CB 1.244 43.358 42.059 0.093 0.000 1.195 179 L HN 0.417 nan 8.230 nan 0.000 0.428 180 V N 3.044 123.079 119.914 0.202 0.000 2.808 180 V HA 0.573 4.693 4.120 -0.000 0.000 0.308 180 V C -1.070 175.060 176.094 0.060 0.000 1.099 180 V CA -0.202 62.187 62.300 0.148 0.000 0.920 180 V CB 2.240 34.120 31.823 0.094 0.000 1.014 180 V HN 0.920 nan 8.190 nan 0.000 0.425 181 Q N 2.763 122.538 119.800 -0.043 0.000 2.528 181 Q HA 0.813 5.153 4.340 -0.000 0.000 0.289 181 Q C -1.031 174.967 176.000 -0.005 0.000 1.091 181 Q CA -0.782 54.981 55.803 -0.067 0.000 0.797 181 Q CB 2.801 31.395 28.738 -0.240 0.000 1.466 181 Q HN 0.981 nan 8.270 nan 0.000 0.436 182 T N -1.462 113.148 114.554 0.093 0.000 2.883 182 T HA 0.781 5.131 4.350 -0.000 0.000 0.296 182 T C -0.611 174.122 174.700 0.055 0.000 1.117 182 T CA -1.002 61.096 62.100 -0.004 0.000 1.006 182 T CB 2.214 70.895 68.868 -0.311 0.000 1.191 182 T HN 0.467 nan 8.240 nan 0.000 0.508 183 R N -0.659 119.774 120.500 -0.113 0.000 2.774 183 R HA 0.800 5.140 4.340 -0.000 0.000 0.272 183 R C -1.157 175.161 176.300 0.030 0.000 1.000 183 R CA -0.875 55.093 56.100 -0.220 0.000 0.906 183 R CB 2.127 32.000 30.300 -0.712 0.000 1.227 183 R HN 1.122 nan 8.270 nan 0.000 0.468 184 C N -0.455 118.890 119.300 0.076 0.000 3.173 184 C HA 0.825 5.285 4.460 -0.000 0.000 0.310 184 C C -1.276 173.644 174.990 -0.118 0.000 1.306 184 C CA -0.944 58.047 59.018 -0.045 0.000 1.426 184 C CB 2.003 29.638 27.740 -0.175 0.000 1.800 184 C HN 0.951 nan 8.230 nan 0.000 0.470 185 K N 1.723 121.886 120.400 -0.394 0.000 2.525 185 K HA 0.681 5.001 4.320 -0.000 0.000 0.254 185 K C -3.020 173.306 176.600 -0.456 0.000 0.934 185 K CA -0.895 55.056 56.287 -0.561 0.000 0.802 185 K CB 2.441 34.188 32.500 -1.254 0.000 1.295 185 K HN 0.559 nan 8.250 nan 0.000 0.433 186 P HA 0.067 nan 4.420 nan 0.000 0.282 186 P C -0.207 176.890 177.300 -0.339 0.000 1.286 186 P CA -0.157 62.767 63.100 -0.294 0.000 0.777 186 P CB 0.511 32.074 31.700 -0.229 0.000 1.184 187 D N -1.556 118.658 120.400 -0.309 0.000 2.123 187 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 187 D C 0.159 176.015 176.300 -0.739 0.000 0.992 187 D CA 1.657 55.389 54.000 -0.447 0.000 0.833 187 D CB -0.171 40.418 40.800 -0.352 0.000 0.954 187 D HN 0.479 nan 8.370 nan 0.000 0.455 188 H N -1.780 117.036 119.070 -0.423 0.000 2.716 188 H HA 0.551 5.107 4.556 -0.000 0.000 0.230 188 H C 0.378 175.416 175.328 -0.484 0.000 1.401 188 H CA -0.204 55.540 56.048 -0.505 0.000 1.168 188 H CB 0.990 30.208 29.762 -0.907 0.000 1.935 188 H HN 0.056 nan 8.280 nan 0.000 0.538 189 G N -0.688 107.889 108.800 -0.371 0.000 3.122 189 G HA2 0.415 4.375 3.960 -0.000 0.000 0.180 189 G HA3 0.415 4.375 3.960 -0.000 0.000 0.180 189 G C -1.238 173.327 174.900 -0.557 0.000 1.279 189 G CA -0.544 44.334 45.100 -0.369 0.000 0.987 189 G HN 0.161 nan 8.290 nan 0.000 0.589 190 Y N -1.777 118.388 120.300 -0.224 0.000 2.549 190 Y HA 0.515 5.065 4.550 -0.000 0.000 0.339 190 Y C -0.451 175.299 175.900 -0.249 0.000 1.053 190 Y CA -0.697 57.283 58.100 -0.200 0.000 1.105 190 Y CB 1.502 39.913 38.460 -0.081 0.000 1.258 190 Y HN 0.503 nan 8.280 nan 0.000 0.478 191 W N 1.498 122.807 121.300 0.015 0.000 2.170 191 W HA 0.376 5.036 4.660 -0.000 0.000 0.336 191 W C 0.393 176.832 176.519 -0.133 0.000 1.283 191 W CA -0.242 57.032 57.345 -0.118 0.000 1.224 191 W CB 0.699 30.036 29.460 -0.205 0.000 1.132 191 W HN 0.488 nan 8.180 nan 0.000 0.571 192 S N 2.799 118.554 115.700 0.090 0.000 2.632 192 S HA 0.523 4.993 4.470 -0.000 0.000 0.267 192 S C 0.305 174.838 174.600 -0.111 0.000 1.276 192 S CA -0.934 57.259 58.200 -0.011 0.000 0.998 192 S CB 0.834 64.022 63.200 -0.020 0.000 0.953 192 S HN 0.515 nan 8.310 nan 0.000 0.547 193 R N -0.185 120.255 120.500 -0.099 0.000 2.893 193 R HA 0.114 4.454 4.340 -0.000 0.000 0.279 193 R C -0.500 175.686 176.300 -0.190 0.000 1.076 193 R CA -0.124 55.894 56.100 -0.138 0.000 1.203 193 R CB 0.266 30.543 30.300 -0.038 0.000 1.137 193 R HN 0.685 nan 8.270 nan 0.000 0.541 194 W N 0.873 122.116 121.300 -0.095 0.000 2.190 194 W HA 0.044 4.704 4.660 0.000 0.000 0.330 194 W C 1.083 177.538 176.519 -0.107 0.000 1.299 194 W CA -0.230 57.026 57.345 -0.148 0.000 1.215 194 W CB 0.668 29.984 29.460 -0.241 0.000 1.147 194 W HN 0.618 nan 8.180 nan 0.000 0.563 195 S N 1.978 117.801 115.700 0.205 0.000 2.632 195 S HA 0.109 4.579 4.470 -0.000 0.000 0.254 195 S C 0.013 174.663 174.600 0.085 0.000 1.291 195 S CA -0.520 57.743 58.200 0.106 0.000 0.974 195 S CB 0.521 63.767 63.200 0.078 0.000 1.016 195 S HN 0.511 nan 8.310 nan 0.000 0.579 196 Q N 1.130 120.965 119.800 0.059 0.000 2.241 196 Q HA 0.300 4.640 4.340 -0.000 0.000 0.254 196 Q C -0.387 175.640 176.000 0.046 0.000 0.917 196 Q CA -0.135 55.697 55.803 0.048 0.000 0.919 196 Q CB 1.254 30.018 28.738 0.044 0.000 1.237 196 Q HN 0.756 nan 8.270 nan 0.000 0.434 197 E N 0.733 120.962 120.200 0.048 0.000 2.604 197 E HA 0.002 4.352 4.350 -0.000 0.000 0.267 197 E C -0.621 176.017 176.600 0.064 0.000 0.970 197 E CA 0.716 57.157 56.400 0.068 0.000 0.956 197 E CB 0.442 30.196 29.700 0.091 0.000 0.939 197 E HN 0.301 nan 8.360 nan 0.000 0.465 198 S N 1.061 116.805 115.700 0.075 0.000 2.541 198 S HA 0.447 4.917 4.470 -0.000 0.000 0.280 198 S C -0.885 173.763 174.600 0.081 0.000 1.112 198 S CA -0.744 57.497 58.200 0.068 0.000 0.925 198 S CB 2.027 65.267 63.200 0.067 0.000 1.067 198 S HN 0.340 nan 8.310 nan 0.000 0.479 199 S N 0.990 116.731 115.700 0.070 0.000 2.638 199 S HA 0.899 5.369 4.470 -0.000 0.000 0.302 199 S C -1.098 173.547 174.600 0.076 0.000 1.096 199 S CA -0.608 57.639 58.200 0.077 0.000 0.953 199 S CB 1.897 65.129 63.200 0.053 0.000 1.107 199 S HN 0.619 nan 8.310 nan 0.000 0.503 200 V N 1.255 121.225 119.914 0.094 0.000 3.225 200 V HA 0.523 4.643 4.120 -0.000 0.000 0.293 200 V C -2.056 174.098 176.094 0.099 0.000 1.405 200 V CA -0.573 61.781 62.300 0.089 0.000 1.038 200 V CB 2.341 34.225 31.823 0.101 0.000 1.123 200 V HN 0.949 nan 8.190 nan 0.000 0.447 201 E N 5.212 125.456 120.200 0.074 0.000 2.191 201 E HA 0.492 4.842 4.350 -0.000 0.000 0.263 201 E C -1.018 175.627 176.600 0.074 0.000 0.881 201 E CA -0.909 55.525 56.400 0.057 0.000 0.757 201 E CB 1.791 31.504 29.700 0.021 0.000 1.147 201 E HN 0.554 nan 8.360 nan 0.000 0.414 202 M N 3.306 122.968 119.600 0.104 0.000 2.217 202 M HA 0.232 4.712 4.480 -0.000 0.000 0.352 202 M C -2.254 174.085 176.300 0.065 0.000 1.376 202 M CA -2.708 52.660 55.300 0.114 0.000 1.107 202 M CB -0.709 32.007 32.600 0.193 0.000 1.723 202 M HN 0.133 nan 8.290 nan 0.000 0.461 203 P HA -0.074 nan 4.420 nan 0.000 0.264 203 P C -0.131 177.188 177.300 0.031 0.000 1.173 203 P CA 0.434 63.554 63.100 0.032 0.000 0.761 203 P CB 0.389 32.105 31.700 0.027 0.000 0.794 204 N N 0.000 118.712 118.700 0.020 0.000 1.763 204 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 204 N CA 0.000 53.059 53.050 0.016 0.000 0.885 204 N CB 0.000 38.492 38.487 0.009 0.000 1.341 204 N HN 0.000 nan 8.380 nan 0.000 0.667