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 2p11_1_A DATA FIRST_RESID 8 DATA SEQUENCE PHDIVFLFDC DNTLLDNDHV LADLRAHXXR EFGAQNSARY WEIFETLRTE DATA SEQUENCE LXYADYLGAL QRYRLEQPRD TRLLLXSSFL IDYPFASRVY PGALNALRHL DATA SEQUENCE GARGPTVILS DGDVVFQPRK IARSGLWDEV EGRVLIYIHK ELXLDQVXEC DATA SEQUENCE YPARHYVXVD DKLRILAAXK KAWGARLTTV FPRQGHYAFD PKEISSHPPA DATA SEQUENCE DVTVERIGDL VEXDAEWLLA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 176.972 177.300 -0.547 0.000 1.155 8 P CA 0.000 62.922 63.100 -0.296 0.000 0.800 8 P CB 0.000 31.604 31.700 -0.161 0.000 0.726 9 H N -0.200 118.810 119.070 -0.101 0.000 3.038 9 H HA 0.182 4.738 4.556 0.000 0.000 0.362 9 H C -0.279 174.955 175.328 -0.157 0.000 1.167 9 H CA -0.456 55.525 56.048 -0.112 0.000 1.197 9 H CB 2.197 31.889 29.762 -0.117 0.000 1.840 9 H HN 0.350 nan 8.280 nan 0.000 0.540 10 D N 1.410 121.818 120.400 0.013 0.000 2.117 10 D HA -0.033 4.607 4.640 0.000 0.000 0.197 10 D C 0.575 176.798 176.300 -0.127 0.000 0.987 10 D CA 1.503 55.475 54.000 -0.048 0.000 0.829 10 D CB 1.076 41.868 40.800 -0.014 0.000 0.961 10 D HN 0.359 nan 8.370 nan 0.000 0.460 11 I N 0.082 120.534 120.570 -0.197 0.000 2.692 11 I HA 0.145 4.315 4.170 0.000 0.000 0.293 11 I C -1.631 174.156 176.117 -0.550 0.000 1.200 11 I CA -0.587 60.460 61.300 -0.421 0.000 1.036 11 I CB 2.450 40.145 38.000 -0.507 0.000 1.258 11 I HN -0.404 nan 8.210 nan 0.000 0.421 12 V N 7.157 126.689 119.914 -0.636 0.000 2.495 12 V HA 0.454 4.574 4.120 0.000 0.000 0.298 12 V C -0.858 174.918 176.094 -0.530 0.000 1.031 12 V CA -0.415 61.609 62.300 -0.460 0.000 0.871 12 V CB 1.695 33.398 31.823 -0.200 0.000 0.988 12 V HN 0.410 nan 8.190 nan 0.000 0.432 13 F N 5.274 125.112 119.950 -0.187 0.000 2.361 13 F HA 0.575 5.102 4.527 0.000 0.000 0.364 13 F C 0.077 175.714 175.800 -0.271 0.000 1.120 13 F CA -0.460 57.363 58.000 -0.296 0.000 1.102 13 F CB 0.890 39.751 39.000 -0.231 0.000 1.183 13 F HN 0.164 nan 8.300 nan 0.000 0.476 14 L N 4.317 125.395 121.223 -0.241 0.000 2.295 14 L HA 0.559 4.899 4.340 0.000 0.000 0.285 14 L C -0.958 175.676 176.870 -0.393 0.000 1.035 14 L CA -0.576 54.177 54.840 -0.146 0.000 0.806 14 L CB 1.023 43.059 42.059 -0.037 0.000 1.214 14 L HN 0.398 nan 8.230 nan 0.000 0.426 15 F N 0.309 120.258 119.950 -0.001 0.000 2.529 15 F HA 0.317 4.844 4.527 -0.000 0.000 0.320 15 F C 0.216 176.015 175.800 -0.001 0.000 1.118 15 F CA -0.983 57.022 58.000 0.008 0.000 0.915 15 F CB 1.573 40.574 39.000 0.002 0.000 1.161 15 F HN 0.380 nan 8.300 nan 0.000 0.445 16 D N 0.758 121.261 120.400 0.171 0.000 2.357 16 D HA 0.113 4.753 4.640 0.000 0.000 0.242 16 D C 0.531 176.922 176.300 0.152 0.000 1.153 16 D CA -0.096 53.975 54.000 0.119 0.000 0.918 16 D CB 1.578 42.432 40.800 0.090 0.000 1.181 16 D HN 0.633 nan 8.370 nan 0.000 0.435 17 C N 1.512 120.873 119.300 0.102 0.000 2.519 17 C HA 0.215 4.675 4.460 0.000 0.000 0.297 17 C C -0.033 175.031 174.990 0.124 0.000 1.414 17 C CA 0.008 59.080 59.018 0.091 0.000 1.893 17 C CB -0.630 27.130 27.740 0.034 0.000 2.134 17 C HN 0.580 nan 8.230 nan 0.000 0.580 18 D N 2.342 122.818 120.400 0.127 0.000 2.383 18 D HA 0.186 4.826 4.640 0.000 0.000 0.252 18 D C 0.381 176.833 176.300 0.253 0.000 1.166 18 D CA 0.759 54.863 54.000 0.174 0.000 0.879 18 D CB 0.202 41.115 40.800 0.188 0.000 1.164 18 D HN 0.418 nan 8.370 nan 0.000 0.462 19 N N 1.080 119.961 118.700 0.302 0.000 2.732 19 N HA -0.186 4.554 4.740 0.000 0.000 0.250 19 N C 0.672 176.445 175.510 0.438 0.000 1.097 19 N CA 1.421 54.731 53.050 0.433 0.000 0.812 19 N CB -1.024 37.703 38.487 0.401 0.000 1.148 19 N HN 0.398 nan 8.380 nan 0.000 0.572 20 T N -0.817 113.973 114.554 0.393 0.000 3.205 20 T HA 0.326 4.676 4.350 0.000 0.000 0.238 20 T C 1.852 176.796 174.700 0.407 0.000 0.974 20 T CA 0.348 62.630 62.100 0.303 0.000 1.246 20 T CB 0.298 69.308 68.868 0.236 0.000 1.007 20 T HN 0.052 nan 8.240 nan 0.000 0.414 21 L N 0.559 121.982 121.223 0.333 0.000 2.298 21 L HA 0.477 4.817 4.340 0.000 0.000 0.209 21 L C 0.479 177.454 176.870 0.176 0.000 1.084 21 L CA 0.355 55.347 54.840 0.252 0.000 0.816 21 L CB 0.344 42.455 42.059 0.087 0.000 0.967 21 L HN 0.207 nan 8.230 nan 0.000 0.460 22 L N -1.302 119.937 121.223 0.027 0.000 2.422 22 L HA 0.459 4.799 4.340 0.000 0.000 0.264 22 L C -1.425 175.204 176.870 -0.402 0.000 0.984 22 L CA -0.783 53.899 54.840 -0.264 0.000 0.819 22 L CB 2.465 44.491 42.059 -0.055 0.000 1.330 22 L HN -0.219 nan 8.230 nan 0.000 0.410 23 D N 2.701 122.710 120.400 -0.652 0.000 2.435 23 D HA 0.074 4.714 4.640 0.000 0.000 0.230 23 D C 0.512 176.816 176.300 0.007 0.000 1.215 23 D CA 0.340 54.151 54.000 -0.316 0.000 0.947 23 D CB 0.600 41.228 40.800 -0.287 0.000 1.048 23 D HN 0.723 nan 8.370 nan 0.000 0.512 24 N N 2.530 121.292 118.700 0.103 0.000 2.416 24 N HA -0.101 4.639 4.740 0.000 0.000 0.177 24 N C 0.862 176.450 175.510 0.131 0.000 1.036 24 N CA 0.552 53.686 53.050 0.140 0.000 0.901 24 N CB 0.338 38.933 38.487 0.179 0.000 0.976 24 N HN 0.265 nan 8.380 nan 0.000 0.444 25 D N -0.819 119.666 120.400 0.141 0.000 2.104 25 D HA -0.184 4.456 4.640 0.000 0.000 0.194 25 D C 1.572 177.902 176.300 0.050 0.000 0.994 25 D CA 1.115 55.150 54.000 0.058 0.000 0.830 25 D CB -0.490 40.346 40.800 0.060 0.000 0.959 25 D HN 0.497 nan 8.370 nan 0.000 0.452 26 H N 0.006 119.086 119.070 0.016 0.000 2.352 26 H HA -0.096 4.460 4.556 0.000 0.000 0.299 26 H C 2.015 177.354 175.328 0.018 0.000 1.097 26 H CA 1.543 57.606 56.048 0.025 0.000 1.311 26 H CB 0.067 29.861 29.762 0.054 0.000 1.377 26 H HN -0.087 nan 8.280 nan 0.000 0.504 27 V N 0.768 120.778 119.914 0.159 0.000 2.282 27 V HA -0.310 3.810 4.120 0.000 0.000 0.249 27 V C 2.585 178.639 176.094 -0.067 0.000 1.057 27 V CA 2.032 64.256 62.300 -0.128 0.000 1.032 27 V CB -0.648 31.055 31.823 -0.200 0.000 0.645 27 V HN 0.426 nan 8.190 nan 0.000 0.447 28 L N 0.038 121.239 121.223 -0.037 0.000 2.046 28 L HA -0.140 4.200 4.340 0.000 0.000 0.208 28 L C 2.764 179.531 176.870 -0.171 0.000 1.077 28 L CA 1.506 56.285 54.840 -0.102 0.000 0.747 28 L CB -0.871 41.093 42.059 -0.158 0.000 0.896 28 L HN 0.359 nan 8.230 nan 0.000 0.432 29 A N -0.043 122.681 122.820 -0.160 0.000 1.940 29 A HA -0.250 4.070 4.320 0.000 0.000 0.219 29 A C 1.913 179.428 177.584 -0.114 0.000 1.176 29 A CA 2.173 54.099 52.037 -0.185 0.000 0.631 29 A CB -0.515 18.358 19.000 -0.210 0.000 0.814 29 A HN 0.355 nan 8.150 nan 0.000 0.446 30 D N -0.676 119.724 120.400 -0.000 0.000 2.117 30 D HA -0.085 4.555 4.640 0.000 0.000 0.198 30 D C 1.861 178.169 176.300 0.013 0.000 0.982 30 D CA 1.081 55.170 54.000 0.148 0.000 0.828 30 D CB -0.436 40.666 40.800 0.504 0.000 0.967 30 D HN 0.316 nan 8.370 nan 0.000 0.464 31 L N 1.289 122.530 121.223 0.029 0.000 1.971 31 L HA -0.178 4.162 4.340 0.000 0.000 0.215 31 L C 2.189 179.003 176.870 -0.095 0.000 1.072 31 L CA 1.821 56.570 54.840 -0.152 0.000 0.758 31 L CB -0.334 41.787 42.059 0.104 0.000 0.889 31 L HN -0.113 nan 8.230 nan 0.000 0.433 32 R N -0.626 119.850 120.500 -0.041 0.000 2.103 32 R HA -0.181 4.159 4.340 0.000 0.000 0.242 32 R C 2.205 178.465 176.300 -0.067 0.000 1.142 32 R CA 1.436 57.525 56.100 -0.019 0.000 0.960 32 R CB -0.765 29.328 30.300 -0.345 0.000 0.858 32 R HN 0.583 nan 8.270 nan 0.000 0.439 33 A N 0.795 123.542 122.820 -0.122 0.000 1.898 33 A HA -0.155 4.165 4.320 0.000 0.000 0.216 33 A C 1.190 178.676 177.584 -0.164 0.000 1.181 33 A CA 0.929 52.895 52.037 -0.120 0.000 0.620 33 A CB -0.636 18.308 19.000 -0.094 0.000 0.819 33 A HN 0.412 nan 8.150 nan 0.000 0.442 38 E N 0.310 120.037 120.200 -0.789 0.000 2.140 38 E HA 0.071 4.422 4.350 0.000 0.000 0.191 38 E C 0.973 177.163 176.600 -0.683 0.000 0.973 38 E CA 1.182 57.013 56.400 -0.948 0.000 0.829 38 E CB 0.221 28.915 29.700 -1.677 0.000 0.781 38 E HN 0.206 nan 8.360 nan 0.000 0.466 39 F N -0.123 119.721 119.950 -0.177 0.000 2.706 39 F HA 0.454 4.981 4.527 0.000 0.000 0.308 39 F C 0.981 176.741 175.800 -0.068 0.000 1.095 39 F CA 0.111 58.040 58.000 -0.119 0.000 1.244 39 F CB 0.593 39.497 39.000 -0.160 0.000 1.063 39 F HN -0.065 nan 8.300 nan 0.000 0.582 40 G N 0.506 109.324 108.800 0.029 0.000 2.784 40 G HA2 0.234 4.194 3.960 0.000 0.000 0.686 40 G HA3 0.234 4.194 3.960 0.000 0.000 0.686 40 G C 0.635 175.563 174.900 0.047 0.000 1.156 40 G CA -0.562 44.559 45.100 0.035 0.000 0.757 40 G HN 0.429 nan 8.290 nan 0.000 0.642 41 A N 1.399 124.237 122.820 0.029 0.000 1.859 41 A HA 0.137 4.457 4.320 0.000 0.000 0.217 41 A C 2.832 180.463 177.584 0.077 0.000 1.198 41 A CA 3.880 55.943 52.037 0.043 0.000 0.629 41 A CB -1.267 17.747 19.000 0.023 0.000 0.830 41 A HN 2.469 nan 8.150 nan 0.000 0.446 42 Q N -0.502 119.342 119.800 0.074 0.000 2.061 42 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 42 Q C 1.954 178.032 176.000 0.130 0.000 0.984 42 Q CA 2.239 58.096 55.803 0.090 0.000 0.846 42 Q CB -1.140 27.641 28.738 0.072 0.000 0.902 42 Q HN 0.777 nan 8.270 nan 0.000 0.421 43 N N 0.008 118.794 118.700 0.143 0.000 2.120 43 N HA -0.067 4.673 4.740 0.000 0.000 0.188 43 N C 2.040 177.650 175.510 0.168 0.000 1.024 43 N CA 1.678 54.850 53.050 0.204 0.000 0.852 43 N CB -0.257 38.344 38.487 0.190 0.000 1.003 43 N HN 0.527 nan 8.380 nan 0.000 0.424 44 S N 0.367 116.144 115.700 0.128 0.000 2.387 44 S HA 0.057 4.527 4.470 0.000 0.000 0.226 44 S C 2.039 176.789 174.600 0.249 0.000 1.026 44 S CA 0.807 59.082 58.200 0.125 0.000 0.972 44 S CB -0.268 63.029 63.200 0.161 0.000 0.814 44 S HN 0.476 nan 8.310 nan 0.000 0.477 45 A N 1.956 124.916 122.820 0.234 0.000 1.917 45 A HA -0.188 4.132 4.320 0.000 0.000 0.219 45 A C 2.066 179.797 177.584 0.245 0.000 1.182 45 A CA 2.038 54.226 52.037 0.252 0.000 0.633 45 A CB -0.536 18.561 19.000 0.162 0.000 0.819 45 A HN 0.361 nan 8.150 nan 0.000 0.448 46 R N -1.411 119.218 120.500 0.216 0.000 2.075 46 R HA -0.142 4.199 4.340 0.000 0.000 0.232 46 R C 1.973 178.402 176.300 0.214 0.000 1.126 46 R CA 1.947 58.174 56.100 0.212 0.000 0.963 46 R CB -1.024 29.425 30.300 0.248 0.000 0.858 46 R HN 0.627 nan 8.270 nan 0.000 0.435 47 Y N -0.927 119.402 120.300 0.048 0.000 2.207 47 Y HA -0.216 4.334 4.550 -0.000 0.000 0.287 47 Y C 1.405 177.199 175.900 -0.176 0.000 1.156 47 Y CA 1.926 59.935 58.100 -0.153 0.000 1.182 47 Y CB -0.377 37.733 38.460 -0.584 0.000 0.979 47 Y HN 0.152 nan 8.280 nan 0.000 0.521 48 W N 0.924 122.289 121.300 0.108 0.000 2.436 48 W HA -0.057 4.604 4.660 0.001 0.000 0.284 48 W C 2.292 178.831 176.519 0.033 0.000 1.225 48 W CA 1.164 58.531 57.345 0.037 0.000 1.271 48 W CB -0.123 29.365 29.460 0.046 0.000 1.114 48 W HN 0.062 nan 8.180 nan 0.000 0.559 49 E N 0.502 120.841 120.200 0.231 0.000 2.085 49 E HA -0.241 4.109 4.350 0.000 0.000 0.194 49 E C 1.854 178.505 176.600 0.085 0.000 0.994 49 E CA 1.715 58.205 56.400 0.151 0.000 0.801 49 E CB -0.453 29.319 29.700 0.119 0.000 0.743 49 E HN 0.355 nan 8.360 nan 0.000 0.453 50 I N 0.306 120.880 120.570 0.007 0.000 2.202 50 I HA -0.235 3.935 4.170 0.000 0.000 0.242 50 I C 2.235 178.305 176.117 -0.078 0.000 1.091 50 I CA 0.819 62.084 61.300 -0.059 0.000 1.368 50 I CB -0.248 37.694 38.000 -0.098 0.000 1.058 50 I HN 0.037 nan 8.210 nan 0.000 0.410 51 F N 1.527 121.264 119.950 -0.356 0.000 2.449 51 F HA -0.211 4.316 4.527 0.000 0.000 0.299 51 F C 2.120 177.940 175.800 0.032 0.000 1.092 51 F CA 1.416 59.276 58.000 -0.232 0.000 1.446 51 F CB -0.037 38.769 39.000 -0.324 0.000 1.084 51 F HN 0.035 nan 8.300 nan 0.000 0.567 52 E N -1.131 119.225 120.200 0.259 0.000 2.290 52 E HA 0.022 4.372 4.350 0.000 0.000 0.197 52 E C 2.139 178.797 176.600 0.097 0.000 0.948 52 E CA 1.035 57.575 56.400 0.233 0.000 0.895 52 E CB -0.194 29.650 29.700 0.240 0.000 0.865 52 E HN 0.203 nan 8.360 nan 0.000 0.486 53 T N 0.514 115.099 114.554 0.051 0.000 2.720 53 T HA -0.203 4.147 4.350 0.000 0.000 0.268 53 T C 2.166 176.841 174.700 -0.042 0.000 1.037 53 T CA 2.036 64.142 62.100 0.009 0.000 1.144 53 T CB -0.710 68.157 68.868 -0.002 0.000 0.864 53 T HN 0.248 nan 8.240 nan 0.000 0.444 54 L N 1.490 122.651 121.223 -0.104 0.000 2.056 54 L HA 0.244 4.584 4.340 0.000 0.000 0.207 54 L C 2.631 179.354 176.870 -0.246 0.000 1.078 54 L CA 2.482 57.204 54.840 -0.197 0.000 0.749 54 L CB -1.714 40.175 42.059 -0.284 0.000 0.901 54 L HN 0.316 nan 8.230 nan 0.000 0.433 55 R N -0.220 120.133 120.500 -0.246 0.000 2.127 55 R HA -0.155 4.185 4.340 0.000 0.000 0.238 55 R C 2.405 178.697 176.300 -0.013 0.000 1.134 55 R CA 2.414 58.435 56.100 -0.131 0.000 0.975 55 R CB -0.865 29.465 30.300 0.049 0.000 0.865 55 R HN 0.661 nan 8.270 nan 0.000 0.447 56 T N 0.477 115.035 114.554 0.007 0.000 2.595 56 T HA -0.272 4.078 4.350 0.000 0.000 0.264 56 T C 1.688 176.391 174.700 0.005 0.000 1.058 56 T CA 1.732 63.850 62.100 0.030 0.000 1.166 56 T CB -0.559 68.327 68.868 0.029 0.000 0.863 56 T HN 0.530 nan 8.240 nan 0.000 0.415 57 E N -0.476 119.705 120.200 -0.032 0.000 2.208 57 E HA -0.009 4.341 4.350 0.000 0.000 0.193 57 E C 0.383 176.987 176.600 0.006 0.000 0.988 57 E CA 0.183 56.570 56.400 -0.021 0.000 0.828 57 E CB -0.057 29.621 29.700 -0.037 0.000 0.763 57 E HN 0.375 nan 8.360 nan 0.000 0.478 61 A N 1.954 124.949 122.820 0.292 0.000 2.515 61 A HA 0.206 4.527 4.320 0.000 0.000 0.263 61 A C 0.231 177.809 177.584 -0.010 0.000 1.096 61 A CA 0.732 52.819 52.037 0.083 0.000 0.769 61 A CB -0.427 18.883 19.000 0.517 0.000 1.040 61 A HN 0.736 nan 8.150 nan 0.000 0.505 62 D N 3.414 123.520 120.400 -0.490 0.000 3.068 62 D HA 0.201 4.841 4.640 0.000 0.000 0.327 62 D C 1.204 177.423 176.300 -0.135 0.000 1.361 62 D CA 0.249 54.075 54.000 -0.291 0.000 0.877 62 D CB -0.574 39.962 40.800 -0.440 0.000 1.088 62 D HN 0.647 nan 8.370 nan 0.000 0.489 63 Y N 0.265 120.695 120.300 0.216 0.000 2.133 63 Y HA -0.285 4.265 4.550 0.000 0.000 0.279 63 Y C 2.071 178.211 175.900 0.399 0.000 1.209 63 Y CA 1.825 60.228 58.100 0.506 0.000 1.152 63 Y CB -0.595 38.056 38.460 0.319 0.000 0.961 63 Y HN 0.371 nan 8.280 nan 0.000 0.512 64 L N 0.512 121.946 121.223 0.353 0.000 2.044 64 L HA 0.083 4.423 4.340 0.000 0.000 0.205 64 L C 2.878 179.852 176.870 0.173 0.000 1.075 64 L CA 1.913 56.936 54.840 0.305 0.000 0.747 64 L CB -1.003 41.204 42.059 0.246 0.000 0.903 64 L HN 0.414 nan 8.230 nan 0.000 0.435 65 G N -1.454 107.397 108.800 0.085 0.000 2.408 65 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 65 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 65 G C 1.621 176.538 174.900 0.028 0.000 1.150 65 G CA 0.715 45.833 45.100 0.031 0.000 0.776 65 G HN 0.554 nan 8.290 nan 0.000 0.542 66 A N 0.404 123.226 122.820 0.002 0.000 1.940 66 A HA 0.045 4.365 4.320 0.000 0.000 0.219 66 A C 2.331 179.995 177.584 0.134 0.000 1.176 66 A CA 1.361 53.345 52.037 -0.090 0.000 0.631 66 A CB -0.374 18.403 19.000 -0.371 0.000 0.814 66 A HN 0.309 nan 8.150 nan 0.000 0.446 67 L N -0.293 121.116 121.223 0.311 0.000 2.027 67 L HA -0.169 4.171 4.340 0.000 0.000 0.206 67 L C 2.633 179.630 176.870 0.213 0.000 1.074 67 L CA 2.123 57.147 54.840 0.306 0.000 0.745 67 L CB -1.339 40.862 42.059 0.237 0.000 0.898 67 L HN 0.497 nan 8.230 nan 0.000 0.433 68 Q N -1.232 118.656 119.800 0.146 0.000 2.096 68 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 68 Q C 2.353 178.405 176.000 0.086 0.000 0.982 68 Q CA 1.808 57.670 55.803 0.098 0.000 0.850 68 Q CB -0.156 28.623 28.738 0.067 0.000 0.901 68 Q HN 0.365 nan 8.270 nan 0.000 0.422 69 R N -0.596 119.953 120.500 0.082 0.000 2.093 69 R HA -0.148 4.192 4.340 0.000 0.000 0.224 69 R C 2.042 178.387 176.300 0.074 0.000 1.101 69 R CA 0.820 56.951 56.100 0.052 0.000 0.979 69 R CB -0.180 30.133 30.300 0.021 0.000 0.877 69 R HN 0.287 nan 8.270 nan 0.000 0.441 70 Y N 1.370 121.685 120.300 0.025 0.000 2.165 70 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 70 Y C 2.474 178.385 175.900 0.019 0.000 1.155 70 Y CA 2.282 60.405 58.100 0.039 0.000 1.164 70 Y CB -0.150 38.379 38.460 0.115 0.000 0.978 70 Y HN 0.022 nan 8.280 nan 0.000 0.513 71 R N 0.009 120.594 120.500 0.142 0.000 2.081 71 R HA -0.201 4.139 4.340 0.000 0.000 0.235 71 R C 2.223 178.495 176.300 -0.046 0.000 1.131 71 R CA 1.749 57.879 56.100 0.050 0.000 0.960 71 R CB -0.714 29.635 30.300 0.080 0.000 0.856 71 R HN 0.485 nan 8.270 nan 0.000 0.436 72 L N 1.254 122.458 121.223 -0.032 0.000 2.042 72 L HA -0.181 4.159 4.340 0.000 0.000 0.210 72 L C 2.146 178.962 176.870 -0.090 0.000 1.076 72 L CA 2.224 57.036 54.840 -0.046 0.000 0.749 72 L CB -0.459 41.584 42.059 -0.027 0.000 0.893 72 L HN 0.347 nan 8.230 nan 0.000 0.432 73 E N -0.985 119.128 120.200 -0.146 0.000 2.072 73 E HA -0.123 4.227 4.350 0.000 0.000 0.190 73 E C 0.625 177.084 176.600 -0.235 0.000 0.982 73 E CA 0.920 57.208 56.400 -0.186 0.000 0.803 73 E CB 0.161 29.721 29.700 -0.234 0.000 0.755 73 E HN 0.540 nan 8.360 nan 0.000 0.453 74 Q N 0.058 119.647 119.800 -0.351 0.000 2.965 74 Q HA 0.152 4.492 4.340 0.000 0.000 0.288 74 Q C -2.145 173.758 176.000 -0.162 0.000 0.974 74 Q CA -1.438 54.189 55.803 -0.294 0.000 0.849 74 Q CB 1.716 30.170 28.738 -0.473 0.000 1.280 74 Q HN 0.288 nan 8.270 nan 0.000 0.441 75 P HA -0.109 nan 4.420 nan 0.000 0.229 75 P C 0.996 178.284 177.300 -0.019 0.000 1.160 75 P CA 0.620 63.695 63.100 -0.041 0.000 0.777 75 P CB 0.314 31.994 31.700 -0.033 0.000 0.814 76 R N 0.272 120.758 120.500 -0.024 0.000 2.153 76 R HA -0.050 4.290 4.340 0.000 0.000 0.218 76 R C 0.659 176.966 176.300 0.011 0.000 1.072 76 R CA 0.590 56.687 56.100 -0.006 0.000 0.990 76 R CB -0.366 29.930 30.300 -0.008 0.000 0.889 76 R HN -0.034 nan 8.270 nan 0.000 0.452 77 D N 0.489 120.902 120.400 0.022 0.000 2.688 77 D HA 0.005 4.645 4.640 0.000 0.000 0.228 77 D C 0.205 176.539 176.300 0.058 0.000 1.116 77 D CA 0.201 54.239 54.000 0.065 0.000 1.023 77 D CB 0.588 41.478 40.800 0.151 0.000 1.100 77 D HN 0.074 nan 8.370 nan 0.000 0.487 78 T N 0.480 115.048 114.554 0.023 0.000 2.881 78 T HA -0.151 4.199 4.350 0.000 0.000 0.270 78 T C 1.874 176.546 174.700 -0.047 0.000 1.068 78 T CA 0.626 62.728 62.100 0.004 0.000 1.131 78 T CB 0.172 69.045 68.868 0.009 0.000 0.871 78 T HN 0.336 nan 8.240 nan 0.000 0.479 79 R N 0.649 121.116 120.500 -0.054 0.000 2.081 79 R HA 0.054 4.394 4.340 0.000 0.000 0.235 79 R C 2.406 178.455 176.300 -0.419 0.000 1.131 79 R CA 0.978 57.023 56.100 -0.092 0.000 0.960 79 R CB -0.508 29.805 30.300 0.022 0.000 0.856 79 R HN 0.362 nan 8.270 nan 0.000 0.436 80 L N 1.156 122.021 121.223 -0.597 0.000 2.261 80 L HA -0.136 4.204 4.340 0.000 0.000 0.216 80 L C 1.763 178.105 176.870 -0.879 0.000 1.114 80 L CA 1.054 55.167 54.840 -1.211 0.000 0.777 80 L CB -0.049 41.489 42.059 -0.869 0.000 0.910 80 L HN 0.286 nan 8.230 nan 0.000 0.440 81 L N -0.707 120.265 121.223 -0.419 0.000 2.353 81 L HA -0.125 4.215 4.340 0.000 0.000 0.220 81 L C 1.317 178.088 176.870 -0.166 0.000 1.133 81 L CA 0.274 54.976 54.840 -0.229 0.000 0.798 81 L CB -0.626 41.389 42.059 -0.073 0.000 0.922 81 L HN 0.229 nan 8.230 nan 0.000 0.445 85 S N 1.320 117.153 115.700 0.221 0.000 2.489 85 S HA 0.195 4.665 4.470 0.000 0.000 0.228 85 S C 1.184 175.876 174.600 0.154 0.000 0.995 85 S CA 0.454 58.763 58.200 0.182 0.000 0.934 85 S CB -0.226 63.070 63.200 0.160 0.000 0.771 85 S HN 0.480 nan 8.310 nan 0.000 0.522 86 F N 2.274 122.229 119.950 0.008 0.000 2.128 86 F HA 0.052 4.579 4.527 0.000 0.000 0.295 86 F C 1.731 177.530 175.800 -0.002 0.000 1.100 86 F CA 1.172 59.102 58.000 -0.116 0.000 1.260 86 F CB -0.272 38.565 39.000 -0.272 0.000 1.009 86 F HN 0.090 nan 8.300 nan 0.000 0.476 87 L N -0.203 121.110 121.223 0.150 0.000 2.005 87 L HA -0.223 4.117 4.340 0.000 0.000 0.207 87 L C 2.456 179.475 176.870 0.249 0.000 1.072 87 L CA 1.358 56.282 54.840 0.139 0.000 0.744 87 L CB -0.764 41.307 42.059 0.021 0.000 0.895 87 L HN 0.123 nan 8.230 nan 0.000 0.433 88 I N 0.224 120.963 120.570 0.282 0.000 2.248 88 I HA -0.328 3.842 4.170 0.000 0.000 0.248 88 I C 1.270 177.475 176.117 0.146 0.000 1.107 88 I CA 1.390 62.847 61.300 0.262 0.000 1.373 88 I CB -0.299 37.825 38.000 0.206 0.000 1.055 88 I HN 0.364 nan 8.210 nan 0.000 0.418 89 D N -1.219 119.192 120.400 0.018 0.000 2.398 89 D HA 0.034 4.675 4.640 0.000 0.000 0.210 89 D C 0.244 176.401 176.300 -0.239 0.000 1.094 89 D CA -0.134 53.817 54.000 -0.082 0.000 0.839 89 D CB -0.023 40.721 40.800 -0.094 0.000 0.963 89 D HN 0.200 nan 8.370 nan 0.000 0.506 90 Y N 3.404 123.403 120.300 -0.503 0.000 2.597 90 Y HA 0.098 4.648 4.550 -0.000 0.000 0.336 90 Y C -1.736 173.722 175.900 -0.737 0.000 1.216 90 Y CA -1.419 56.188 58.100 -0.823 0.000 1.463 90 Y CB 0.748 38.503 38.460 -1.175 0.000 1.303 90 Y HN -0.143 nan 8.280 nan 0.000 0.576 91 P HA 0.025 nan 4.420 nan 0.000 0.244 91 P C -0.101 177.007 177.300 -0.321 0.000 1.769 91 P CA 0.356 63.127 63.100 -0.548 0.000 1.102 91 P CB -0.519 30.861 31.700 -0.534 0.000 1.937 92 F N 1.715 121.708 119.950 0.071 0.000 2.293 92 F HA -0.091 4.436 4.527 0.000 0.000 0.300 92 F C 2.559 178.372 175.800 0.021 0.000 1.086 92 F CA 1.310 59.384 58.000 0.123 0.000 1.375 92 F CB -1.197 37.870 39.000 0.113 0.000 1.045 92 F HN 0.230 nan 8.300 nan 0.000 0.516 93 A N -0.417 122.492 122.820 0.149 0.000 1.972 93 A HA -0.171 4.149 4.320 0.000 0.000 0.219 93 A C 2.319 179.906 177.584 0.004 0.000 1.169 93 A CA 1.935 54.008 52.037 0.061 0.000 0.635 93 A CB -1.015 18.002 19.000 0.028 0.000 0.810 93 A HN 0.317 nan 8.150 nan 0.000 0.446 94 S N -0.395 115.279 115.700 -0.043 0.000 2.474 94 S HA -0.059 4.412 4.470 0.000 0.000 0.235 94 S C 1.754 176.297 174.600 -0.096 0.000 0.997 94 S CA 0.751 58.899 58.200 -0.087 0.000 0.949 94 S CB -0.138 62.970 63.200 -0.153 0.000 0.766 94 S HN 0.525 nan 8.310 nan 0.000 0.517 95 R N 0.885 121.355 120.500 -0.050 0.000 2.290 95 R HA 0.222 4.562 4.340 0.000 0.000 0.197 95 R C 0.132 176.321 176.300 -0.184 0.000 0.913 95 R CA 0.028 56.064 56.100 -0.107 0.000 1.040 95 R CB -0.397 29.916 30.300 0.022 0.000 0.992 95 R HN 0.264 nan 8.270 nan 0.000 0.500 96 V N 3.014 122.871 119.914 -0.094 0.000 2.617 96 V HA -0.130 3.990 4.120 0.000 0.000 0.304 96 V C 0.343 176.394 176.094 -0.072 0.000 1.040 96 V CA 0.172 62.417 62.300 -0.091 0.000 1.149 96 V CB -0.385 31.430 31.823 -0.014 0.000 0.914 96 V HN 0.071 nan 8.190 nan 0.000 0.487 97 Y N 5.784 126.099 120.300 0.026 0.000 2.578 97 Y HA 0.205 4.755 4.550 -0.000 0.000 0.339 97 Y C -1.524 174.380 175.900 0.008 0.000 1.231 97 Y CA -2.016 56.097 58.100 0.022 0.000 1.461 97 Y CB -0.235 38.245 38.460 0.033 0.000 1.323 97 Y HN 0.496 nan 8.280 nan 0.000 0.590 98 P HA 0.111 nan 4.420 nan 0.000 0.264 98 P C 0.705 178.053 177.300 0.080 0.000 1.193 98 P CA 1.421 64.578 63.100 0.096 0.000 0.763 98 P CB 0.531 32.276 31.700 0.075 0.000 0.810 99 G N 2.625 111.452 108.800 0.046 0.000 2.225 99 G HA2 -0.344 3.616 3.960 0.000 0.000 0.254 99 G HA3 -0.344 3.616 3.960 0.000 0.000 0.254 99 G C 1.186 176.101 174.900 0.026 0.000 0.988 99 G CA 0.478 45.593 45.100 0.025 0.000 0.625 99 G HN 0.667 nan 8.290 nan 0.000 0.527 100 A N 0.229 123.081 122.820 0.053 0.000 1.898 100 A HA 0.345 4.665 4.320 0.000 0.000 0.216 100 A C 2.436 179.995 177.584 -0.042 0.000 1.181 100 A CA 1.855 53.911 52.037 0.032 0.000 0.620 100 A CB -0.371 18.686 19.000 0.095 0.000 0.819 100 A HN 0.778 nan 8.150 nan 0.000 0.442 101 L N -0.321 120.886 121.223 -0.028 0.000 2.093 101 L HA -0.176 4.165 4.340 0.000 0.000 0.208 101 L C 2.588 179.432 176.870 -0.045 0.000 1.085 101 L CA 1.395 56.206 54.840 -0.049 0.000 0.755 101 L CB -0.593 41.450 42.059 -0.026 0.000 0.904 101 L HN 0.593 nan 8.230 nan 0.000 0.435 102 N N 0.366 119.052 118.700 -0.023 0.000 2.084 102 N HA -0.198 4.542 4.740 0.000 0.000 0.190 102 N C 1.902 177.411 175.510 -0.001 0.000 1.030 102 N CA 1.382 54.425 53.050 -0.011 0.000 0.849 102 N CB 0.137 38.615 38.487 -0.016 0.000 1.012 102 N HN 0.301 nan 8.380 nan 0.000 0.423 103 A N 1.700 124.512 122.820 -0.014 0.000 1.908 103 A HA -0.110 4.210 4.320 0.000 0.000 0.218 103 A C 2.361 179.904 177.584 -0.069 0.000 1.181 103 A CA 0.971 53.011 52.037 0.005 0.000 0.627 103 A CB -0.784 18.232 19.000 0.026 0.000 0.818 103 A HN 0.333 nan 8.150 nan 0.000 0.445 104 L N -1.274 119.842 121.223 -0.178 0.000 2.046 104 L HA -0.197 4.143 4.340 0.000 0.000 0.208 104 L C 2.938 179.722 176.870 -0.144 0.000 1.077 104 L CA 1.452 56.131 54.840 -0.268 0.000 0.747 104 L CB -0.440 41.425 42.059 -0.323 0.000 0.896 104 L HN 0.389 nan 8.230 nan 0.000 0.432 105 R N -1.175 119.282 120.500 -0.073 0.000 2.070 105 R HA -0.209 4.132 4.340 0.000 0.000 0.233 105 R C 2.333 178.632 176.300 -0.003 0.000 1.137 105 R CA 1.657 57.740 56.100 -0.029 0.000 0.945 105 R CB -0.617 29.682 30.300 -0.002 0.000 0.845 105 R HN 0.325 nan 8.270 nan 0.000 0.430 106 H N 1.039 120.066 119.070 -0.071 0.000 2.290 106 H HA -0.085 4.471 4.556 0.000 0.000 0.298 106 H C 1.879 177.148 175.328 -0.098 0.000 1.087 106 H CA 1.945 57.961 56.048 -0.053 0.000 1.291 106 H CB -0.225 29.521 29.762 -0.026 0.000 1.369 106 H HN 0.054 nan 8.280 nan 0.000 0.492 107 L N -0.788 120.294 121.223 -0.234 0.000 2.217 107 L HA 0.015 4.355 4.340 0.000 0.000 0.211 107 L C 2.765 179.421 176.870 -0.356 0.000 1.107 107 L CA 0.772 55.261 54.840 -0.584 0.000 0.783 107 L CB -0.628 40.780 42.059 -1.085 0.000 0.919 107 L HN 0.455 nan 8.230 nan 0.000 0.442 108 G N 0.027 108.717 108.800 -0.183 0.000 2.470 108 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 108 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 108 G C 1.683 176.556 174.900 -0.044 0.000 1.121 108 G CA 0.760 45.816 45.100 -0.073 0.000 0.766 108 G HN 0.460 nan 8.290 nan 0.000 0.553 109 A N 0.143 122.920 122.820 -0.071 0.000 2.119 109 A HA 0.227 4.547 4.320 0.000 0.000 0.216 109 A C 2.346 179.920 177.584 -0.016 0.000 1.152 109 A CA 0.934 52.945 52.037 -0.043 0.000 0.708 109 A CB -0.074 18.890 19.000 -0.060 0.000 0.805 109 A HN 0.332 nan 8.150 nan 0.000 0.460 110 R N -1.487 119.014 120.500 0.003 0.000 2.282 110 R HA 0.368 4.708 4.340 0.000 0.000 0.195 110 R C 0.647 177.034 176.300 0.144 0.000 0.909 110 R CA 0.694 56.848 56.100 0.089 0.000 1.039 110 R CB 0.738 31.120 30.300 0.138 0.000 1.015 110 R HN 0.456 nan 8.270 nan 0.000 0.513 111 G N 0.241 109.137 108.800 0.160 0.000 2.387 111 G HA2 0.241 4.201 3.960 0.000 0.000 0.294 111 G HA3 0.241 4.201 3.960 0.000 0.000 0.294 111 G C -3.131 171.799 174.900 0.050 0.000 1.509 111 G CA -1.187 43.948 45.100 0.057 0.000 0.806 111 G HN -0.310 nan 8.290 nan 0.000 0.546 112 P HA 0.256 nan 4.420 nan 0.000 0.265 112 P C 0.294 177.594 177.300 -0.001 0.000 1.193 112 P CA 0.228 63.247 63.100 -0.135 0.000 0.765 112 P CB 0.628 32.155 31.700 -0.289 0.000 0.823 113 T N 0.032 114.591 114.554 0.008 0.000 2.795 113 T HA 0.622 4.973 4.350 0.000 0.000 0.282 113 T C -0.383 174.278 174.700 -0.065 0.000 0.980 113 T CA -0.679 61.478 62.100 0.096 0.000 1.012 113 T CB 0.622 69.518 68.868 0.046 0.000 0.936 113 T HN 0.066 nan 8.240 nan 0.000 0.457 114 V N 3.864 123.769 119.914 -0.015 0.000 2.760 114 V HA 0.446 4.566 4.120 0.000 0.000 0.309 114 V C -0.302 175.786 176.094 -0.009 0.000 1.077 114 V CA -1.011 61.165 62.300 -0.206 0.000 0.910 114 V CB 1.992 33.513 31.823 -0.502 0.000 1.008 114 V HN 0.931 nan 8.190 nan 0.000 0.424 115 I N 5.023 125.541 120.570 -0.087 0.000 2.315 115 I HA 0.382 4.552 4.170 0.000 0.000 0.291 115 I C -0.820 175.269 176.117 -0.048 0.000 1.006 115 I CA -0.442 60.840 61.300 -0.029 0.000 1.265 115 I CB 1.443 39.385 38.000 -0.096 0.000 1.387 115 I HN 0.368 nan 8.210 nan 0.000 0.475 116 L N 7.192 128.421 121.223 0.010 0.000 2.345 116 L HA 0.509 4.849 4.340 0.000 0.000 0.274 116 L C -0.563 176.310 176.870 0.005 0.000 0.999 116 L CA 0.310 55.160 54.840 0.017 0.000 0.849 116 L CB 1.360 43.449 42.059 0.050 0.000 1.220 116 L HN 0.498 nan 8.230 nan 0.000 0.422 117 S N 3.029 118.708 115.700 -0.036 0.000 2.536 117 S HA 0.597 5.067 4.470 0.000 0.000 0.287 117 S C -1.180 173.342 174.600 -0.131 0.000 1.101 117 S CA -0.774 57.384 58.200 -0.071 0.000 0.950 117 S CB 1.073 64.226 63.200 -0.079 0.000 1.056 117 S HN 0.632 nan 8.310 nan 0.000 0.481 118 D N 1.636 121.904 120.400 -0.220 0.000 2.304 118 D HA 0.638 5.278 4.640 0.000 0.000 0.247 118 D C 0.413 176.290 176.300 -0.704 0.000 1.089 118 D CA 0.498 54.186 54.000 -0.519 0.000 0.910 118 D CB 1.515 41.908 40.800 -0.679 0.000 1.199 118 D HN 0.807 nan 8.370 nan 0.000 0.426 119 G N 0.858 109.138 108.800 -0.866 0.000 2.338 119 G HA2 0.276 4.237 3.960 0.000 0.000 0.295 119 G HA3 0.276 4.237 3.960 0.000 0.000 0.295 119 G C -1.256 173.604 174.900 -0.066 0.000 1.461 119 G CA -0.761 44.094 45.100 -0.407 0.000 0.817 119 G HN 0.442 nan 8.290 nan 0.000 0.556 120 D N -1.359 119.125 120.400 0.140 0.000 2.478 120 D HA 0.336 4.976 4.640 0.000 0.000 0.269 120 D C 1.768 178.104 176.300 0.059 0.000 1.232 120 D CA 0.263 54.352 54.000 0.150 0.000 1.059 120 D CB 1.037 41.964 40.800 0.210 0.000 1.104 120 D HN 1.019 nan 8.370 nan 0.000 0.566 121 V N -2.482 117.447 119.914 0.024 0.000 3.541 121 V HA 0.057 4.177 4.120 0.000 0.000 0.267 121 V C 1.442 177.500 176.094 -0.061 0.000 1.213 121 V CA 0.406 62.699 62.300 -0.012 0.000 1.149 121 V CB -0.221 31.595 31.823 -0.011 0.000 0.822 121 V HN 0.427 nan 8.190 nan 0.000 0.462 122 V N -1.010 118.822 119.914 -0.137 0.000 2.735 122 V HA 0.221 4.341 4.120 0.000 0.000 0.234 122 V C 2.113 178.079 176.094 -0.213 0.000 1.121 122 V CA 1.165 63.294 62.300 -0.285 0.000 1.160 122 V CB -0.510 30.949 31.823 -0.607 0.000 0.908 122 V HN 0.399 nan 8.190 nan 0.000 0.495 123 F N 0.625 120.617 119.950 0.070 0.000 2.149 123 F HA -0.050 4.478 4.527 0.001 0.000 0.294 123 F C 2.586 178.395 175.800 0.015 0.000 1.095 123 F CA 1.538 59.583 58.000 0.074 0.000 1.276 123 F CB -0.859 38.220 39.000 0.131 0.000 1.023 123 F HN 0.112 nan 8.300 nan 0.000 0.480 124 Q N 0.614 120.534 119.800 0.199 0.000 2.061 124 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 124 Q C -0.700 175.328 176.000 0.047 0.000 0.984 124 Q CA 2.038 57.886 55.803 0.076 0.000 0.846 124 Q CB -1.572 27.192 28.738 0.043 0.000 0.902 124 Q HN 0.128 nan 8.270 nan 0.000 0.421 125 P HA -0.163 nan 4.420 nan 0.000 0.215 125 P C 0.737 178.069 177.300 0.053 0.000 1.157 125 P CA 1.738 64.931 63.100 0.155 0.000 0.868 125 P CB -0.136 31.632 31.700 0.112 0.000 0.788 126 R N 0.672 121.169 120.500 -0.004 0.000 2.105 126 R HA -0.168 4.172 4.340 0.000 0.000 0.239 126 R C 2.226 178.492 176.300 -0.057 0.000 1.135 126 R CA 1.792 57.881 56.100 -0.018 0.000 0.967 126 R CB -0.747 29.587 30.300 0.058 0.000 0.861 126 R HN 0.028 nan 8.270 nan 0.000 0.442 127 K N 0.227 120.507 120.400 -0.200 0.000 2.001 127 K HA -0.124 4.196 4.320 0.000 0.000 0.208 127 K C 2.001 178.424 176.600 -0.295 0.000 1.048 127 K CA 1.933 57.819 56.287 -0.669 0.000 0.932 127 K CB -0.184 31.829 32.500 -0.810 0.000 0.715 127 K HN 0.253 nan 8.250 nan 0.000 0.437 128 I N 1.197 121.726 120.570 -0.068 0.000 2.286 128 I HA -0.259 3.911 4.170 0.000 0.000 0.248 128 I C 2.506 178.749 176.117 0.210 0.000 1.115 128 I CA 1.233 62.595 61.300 0.103 0.000 1.392 128 I CB -0.275 37.848 38.000 0.206 0.000 1.065 128 I HN 0.281 nan 8.210 nan 0.000 0.418 129 A N 0.604 123.509 122.820 0.141 0.000 1.872 129 A HA -0.116 4.205 4.320 0.000 0.000 0.214 129 A C 2.390 179.971 177.584 -0.005 0.000 1.187 129 A CA 1.151 53.165 52.037 -0.039 0.000 0.614 129 A CB -0.402 18.354 19.000 -0.407 0.000 0.826 129 A HN 0.259 nan 8.150 nan 0.000 0.442 130 R N 0.368 120.882 120.500 0.024 0.000 2.236 130 R HA -0.051 4.289 4.340 0.000 0.000 0.208 130 R C 2.294 178.682 176.300 0.146 0.000 1.036 130 R CA 1.181 57.338 56.100 0.095 0.000 1.001 130 R CB -0.277 30.132 30.300 0.181 0.000 0.896 130 R HN 0.719 nan 8.270 nan 0.000 0.464 131 S N -0.735 115.047 115.700 0.136 0.000 2.481 131 S HA -0.009 4.461 4.470 0.000 0.000 0.231 131 S C 1.576 176.228 174.600 0.087 0.000 0.996 131 S CA 0.894 59.180 58.200 0.143 0.000 0.942 131 S CB 0.172 63.425 63.200 0.090 0.000 0.768 131 S HN 0.476 nan 8.310 nan 0.000 0.520 132 G N 0.951 109.800 108.800 0.081 0.000 2.199 132 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 132 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 132 G C 0.637 175.584 174.900 0.078 0.000 0.982 132 G CA 0.382 45.523 45.100 0.069 0.000 0.632 132 G HN 0.509 nan 8.290 nan 0.000 0.529 133 L N -0.697 120.574 121.223 0.080 0.000 2.109 133 L HA 0.031 4.371 4.340 0.000 0.000 0.207 133 L C 2.680 179.605 176.870 0.092 0.000 1.086 133 L CA 1.492 56.360 54.840 0.045 0.000 0.760 133 L CB -0.394 41.673 42.059 0.013 0.000 0.910 133 L HN 0.515 nan 8.230 nan 0.000 0.437 134 W N 1.853 123.128 121.300 -0.042 0.000 2.321 134 W HA -0.256 4.404 4.660 -0.000 0.000 0.306 134 W C 1.775 178.277 176.519 -0.028 0.000 1.217 134 W CA 1.933 59.257 57.345 -0.035 0.000 1.257 134 W CB -0.148 29.295 29.460 -0.029 0.000 1.145 134 W HN 0.291 nan 8.180 nan 0.000 0.509 135 D N -0.382 120.208 120.400 0.317 0.000 2.271 135 D HA -0.126 4.514 4.640 0.000 0.000 0.206 135 D C 1.783 178.136 176.300 0.089 0.000 0.967 135 D CA 1.019 55.149 54.000 0.217 0.000 0.867 135 D CB -0.210 40.687 40.800 0.161 0.000 0.960 135 D HN 0.154 nan 8.370 nan 0.000 0.509 136 E N 1.193 121.422 120.200 0.048 0.000 2.118 136 E HA -0.143 4.207 4.350 0.000 0.000 0.195 136 E C 1.687 178.260 176.600 -0.045 0.000 0.992 136 E CA 0.827 57.222 56.400 -0.009 0.000 0.804 136 E CB -0.033 29.646 29.700 -0.036 0.000 0.741 136 E HN 0.205 nan 8.360 nan 0.000 0.458 137 V N -1.746 118.130 119.914 -0.064 0.000 3.421 137 V HA 0.240 4.360 4.120 0.000 0.000 0.316 137 V C -0.098 175.949 176.094 -0.079 0.000 1.347 137 V CA 0.476 62.715 62.300 -0.102 0.000 1.183 137 V CB -1.136 30.590 31.823 -0.161 0.000 1.092 137 V HN 0.259 nan 8.190 nan 0.000 0.433 138 E N 0.838 121.029 120.200 -0.014 0.000 2.440 138 E HA -0.262 4.088 4.350 0.000 0.000 0.246 138 E C 1.262 177.875 176.600 0.022 0.000 1.165 138 E CA 0.514 56.932 56.400 0.030 0.000 0.726 138 E CB -1.755 27.959 29.700 0.023 0.000 1.271 138 E HN 1.409 nan 8.360 nan 0.000 0.397 139 G N 0.426 109.191 108.800 -0.059 0.000 2.148 139 G HA2 -0.401 3.560 3.960 0.000 0.000 0.254 139 G HA3 -0.401 3.560 3.960 0.000 0.000 0.254 139 G C 0.240 174.947 174.900 -0.320 0.000 0.981 139 G CA 0.431 45.391 45.100 -0.233 0.000 0.670 139 G HN 0.329 nan 8.290 nan 0.000 0.528 140 R N 0.168 120.526 120.500 -0.237 0.000 3.268 140 R HA 0.407 4.747 4.340 0.000 0.000 0.217 140 R C -0.398 175.727 176.300 -0.291 0.000 1.568 140 R CA 0.012 56.021 56.100 -0.150 0.000 1.322 140 R CB 0.527 30.724 30.300 -0.173 0.000 1.280 140 R HN 0.172 nan 8.270 nan 0.000 0.667 141 V N 4.291 123.985 119.914 -0.365 0.000 2.577 141 V HA 0.390 4.510 4.120 0.000 0.000 0.303 141 V C -0.323 175.597 176.094 -0.290 0.000 1.042 141 V CA -0.776 61.247 62.300 -0.462 0.000 0.872 141 V CB 2.248 33.464 31.823 -1.012 0.000 0.998 141 V HN 0.498 nan 8.190 nan 0.000 0.423 142 L N 5.778 126.877 121.223 -0.207 0.000 2.362 142 L HA 0.669 5.009 4.340 0.000 0.000 0.275 142 L C -0.915 175.705 176.870 -0.417 0.000 0.998 142 L CA -0.437 54.225 54.840 -0.296 0.000 0.820 142 L CB 2.169 44.145 42.059 -0.137 0.000 1.270 142 L HN 0.508 nan 8.230 nan 0.000 0.415 143 I N 2.989 123.218 120.570 -0.568 0.000 2.439 143 I HA 0.402 4.572 4.170 0.000 0.000 0.285 143 I C -1.094 174.706 176.117 -0.527 0.000 1.021 143 I CA -0.499 60.550 61.300 -0.418 0.000 1.091 143 I CB 1.393 39.269 38.000 -0.208 0.000 1.242 143 I HN 0.398 nan 8.210 nan 0.000 0.439 144 Y N 4.466 124.704 120.300 -0.104 0.000 2.659 144 Y HA 0.495 5.045 4.550 0.000 0.000 0.333 144 Y C 0.990 176.798 175.900 -0.153 0.000 1.064 144 Y CA -0.804 57.245 58.100 -0.084 0.000 1.141 144 Y CB 1.225 39.654 38.460 -0.052 0.000 1.316 144 Y HN 0.370 nan 8.280 nan 0.000 0.509 145 I N -0.210 120.438 120.570 0.130 0.000 2.233 145 I HA -0.131 4.040 4.170 0.000 0.000 0.243 145 I C -0.106 175.926 176.117 -0.141 0.000 1.093 145 I CA 1.201 62.541 61.300 0.066 0.000 1.380 145 I CB -0.086 37.988 38.000 0.124 0.000 1.067 145 I HN 0.503 nan 8.210 nan 0.000 0.413 146 H N 0.547 119.699 119.070 0.136 0.000 2.854 146 H HA 0.171 4.727 4.556 0.000 0.000 0.275 146 H C 0.635 175.934 175.328 -0.048 0.000 1.198 146 H CA -0.486 55.593 56.048 0.052 0.000 1.489 146 H CB 0.851 30.628 29.762 0.025 0.000 1.519 146 H HN 0.044 nan 8.280 nan 0.000 0.503 147 K N 2.091 122.530 120.400 0.065 0.000 2.113 147 K HA -0.203 4.117 4.320 0.000 0.000 0.208 147 K C 1.474 177.971 176.600 -0.172 0.000 1.047 147 K CA 1.753 58.025 56.287 -0.025 0.000 0.928 147 K CB 0.180 32.733 32.500 0.088 0.000 0.716 147 K HN 0.552 nan 8.250 nan 0.000 0.446 148 E N 1.195 121.320 120.200 -0.126 0.000 2.472 148 E HA -0.095 4.255 4.350 0.000 0.000 0.200 148 E C 0.280 176.754 176.600 -0.211 0.000 1.046 148 E CA 0.351 56.625 56.400 -0.210 0.000 0.871 148 E CB -0.053 29.537 29.700 -0.183 0.000 0.806 148 E HN 0.197 nan 8.360 nan 0.000 0.533 152 D N 0.963 121.399 120.400 0.060 0.000 2.123 152 D HA -0.230 4.410 4.640 0.000 0.000 0.196 152 D C 1.844 178.185 176.300 0.068 0.000 0.992 152 D CA 1.718 55.769 54.000 0.085 0.000 0.833 152 D CB 0.168 40.986 40.800 0.031 0.000 0.954 152 D HN 0.379 nan 8.370 nan 0.000 0.455 153 Q N 0.197 120.014 119.800 0.029 0.000 2.123 153 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 153 Q C 0.750 176.817 176.000 0.111 0.000 0.966 153 Q CA 0.353 56.188 55.803 0.054 0.000 0.845 153 Q CB 0.284 29.052 28.738 0.050 0.000 0.907 153 Q HN 0.028 nan 8.270 nan 0.000 0.439 157 C N 0.724 119.960 119.300 -0.106 0.000 2.457 157 C HA 0.107 4.567 4.460 0.000 0.000 0.278 157 C C 0.394 175.031 174.990 -0.588 0.000 1.309 157 C CA 0.705 59.471 59.018 -0.420 0.000 1.735 157 C CB -0.793 26.581 27.740 -0.612 0.000 1.992 157 C HN 0.435 nan 8.230 nan 0.000 0.493 158 Y N 0.576 120.956 120.300 0.134 0.000 2.535 158 Y HA 0.322 4.872 4.550 0.000 0.000 0.351 158 Y C -2.399 173.626 175.900 0.208 0.000 1.050 158 Y CA -2.926 55.277 58.100 0.172 0.000 1.168 158 Y CB -0.276 38.288 38.460 0.172 0.000 1.116 158 Y HN 0.172 nan 8.280 nan 0.000 0.654 159 P HA 0.407 nan 4.420 nan 0.000 0.271 159 P C -0.384 176.916 177.300 -0.001 0.000 1.216 159 P CA 0.305 63.471 63.100 0.108 0.000 0.771 159 P CB 1.853 33.561 31.700 0.014 0.000 0.864 160 A N 2.676 125.364 122.820 -0.221 0.000 2.604 160 A HA 0.433 4.753 4.320 0.000 0.000 0.295 160 A C 1.057 178.390 177.584 -0.420 0.000 1.067 160 A CA -0.694 51.075 52.037 -0.447 0.000 0.683 160 A CB 1.304 19.746 19.000 -0.930 0.000 1.281 160 A HN 0.167 nan 8.150 nan 0.000 0.407 161 R N -0.505 119.832 120.500 -0.272 0.000 2.115 161 R HA 0.074 4.414 4.340 0.000 0.000 0.226 161 R C 0.548 176.776 176.300 -0.120 0.000 1.100 161 R CA 2.049 58.055 56.100 -0.156 0.000 0.980 161 R CB -0.694 29.554 30.300 -0.085 0.000 0.875 161 R HN 0.883 nan 8.270 nan 0.000 0.445 162 H N -2.282 116.570 119.070 -0.363 0.000 2.961 162 H HA 0.556 5.112 4.556 0.000 0.000 0.371 162 H C -1.675 173.361 175.328 -0.487 0.000 1.190 162 H CA -1.057 54.823 56.048 -0.279 0.000 1.138 162 H CB 1.110 30.786 29.762 -0.142 0.000 1.816 162 H HN 0.107 nan 8.280 nan 0.000 0.551 163 Y N 1.733 121.635 120.300 -0.664 0.000 2.499 163 Y HA 0.570 5.120 4.550 0.000 0.000 0.347 163 Y C -0.519 175.123 175.900 -0.430 0.000 0.987 163 Y CA -0.755 57.085 58.100 -0.433 0.000 1.044 163 Y CB 1.889 40.224 38.460 -0.208 0.000 1.245 163 Y HN 0.370 nan 8.280 nan 0.000 0.461 167 D N 2.835 123.285 120.400 0.084 0.000 2.886 167 D HA 0.240 4.880 4.640 0.000 0.000 0.216 167 D C -0.056 176.353 176.300 0.181 0.000 1.256 167 D CA -0.129 53.930 54.000 0.098 0.000 0.844 167 D CB 2.781 43.599 40.800 0.029 0.000 1.669 167 D HN 0.699 nan 8.370 nan 0.000 0.513 168 D N 1.737 122.253 120.400 0.192 0.000 2.355 168 D HA -0.050 4.590 4.640 0.000 0.000 0.218 168 D C -0.148 176.328 176.300 0.293 0.000 1.004 168 D CA 0.278 54.464 54.000 0.309 0.000 0.880 168 D CB 0.439 41.401 40.800 0.270 0.000 0.911 168 D HN 0.116 nan 8.370 nan 0.000 0.528 169 K N 1.078 121.515 120.400 0.061 0.000 2.268 169 K HA 0.266 4.586 4.320 0.000 0.000 0.276 169 K C 1.073 177.557 176.600 -0.192 0.000 1.080 169 K CA -0.358 55.849 56.287 -0.133 0.000 0.910 169 K CB 1.918 34.256 32.500 -0.270 0.000 1.163 169 K HN 0.006 nan 8.250 nan 0.000 0.465 170 L N 2.160 123.207 121.223 -0.293 0.000 2.127 170 L HA -0.220 4.120 4.340 0.000 0.000 0.211 170 L C 2.584 179.142 176.870 -0.520 0.000 1.089 170 L CA 1.377 55.983 54.840 -0.390 0.000 0.757 170 L CB -0.335 41.464 42.059 -0.434 0.000 0.899 170 L HN 0.626 nan 8.230 nan 0.000 0.434 171 R N 0.604 120.670 120.500 -0.723 0.000 2.091 171 R HA -0.197 4.143 4.340 0.000 0.000 0.238 171 R C 2.256 178.301 176.300 -0.425 0.000 1.136 171 R CA 1.690 57.263 56.100 -0.878 0.000 0.959 171 R CB -0.229 29.744 30.300 -0.544 0.000 0.856 171 R HN 0.341 nan 8.270 nan 0.000 0.437 172 I N 0.620 121.011 120.570 -0.297 0.000 2.233 172 I HA -0.283 3.887 4.170 0.000 0.000 0.243 172 I C 2.241 178.237 176.117 -0.201 0.000 1.093 172 I CA 0.998 62.174 61.300 -0.206 0.000 1.380 172 I CB -0.182 37.725 38.000 -0.155 0.000 1.067 172 I HN 0.211 nan 8.210 nan 0.000 0.413 173 L N 0.590 121.703 121.223 -0.183 0.000 2.012 173 L HA -0.221 4.119 4.340 0.000 0.000 0.210 173 L C 2.880 179.662 176.870 -0.146 0.000 1.073 173 L CA 1.464 56.219 54.840 -0.142 0.000 0.748 173 L CB -0.825 41.178 42.059 -0.093 0.000 0.891 173 L HN 0.242 nan 8.230 nan 0.000 0.431 174 A N 0.125 122.842 122.820 -0.171 0.000 1.908 174 A HA -0.033 4.287 4.320 0.000 0.000 0.218 174 A C 1.677 179.190 177.584 -0.118 0.000 1.181 174 A CA 1.282 53.246 52.037 -0.121 0.000 0.627 174 A CB -0.724 18.212 19.000 -0.107 0.000 0.818 174 A HN 0.385 nan 8.150 nan 0.000 0.445 178 K N 0.626 120.995 120.400 -0.051 0.000 2.147 178 K HA 0.041 4.361 4.320 0.000 0.000 0.205 178 K C 1.667 178.252 176.600 -0.024 0.000 1.049 178 K CA 1.526 57.794 56.287 -0.031 0.000 0.936 178 K CB -0.062 32.411 32.500 -0.046 0.000 0.722 178 K HN 0.242 nan 8.250 nan 0.000 0.446 179 A N 0.062 122.833 122.820 -0.082 0.000 1.874 179 A HA -0.096 4.224 4.320 0.000 0.000 0.214 179 A C 1.442 179.117 177.584 0.151 0.000 1.189 179 A CA 0.925 52.922 52.037 -0.066 0.000 0.615 179 A CB -0.505 18.318 19.000 -0.296 0.000 0.830 179 A HN 0.482 nan 8.150 nan 0.000 0.443 180 W N -1.419 119.847 121.300 -0.056 0.000 2.842 180 W HA 0.397 5.057 4.660 0.000 0.000 0.267 180 W C 1.596 178.109 176.519 -0.011 0.000 1.219 180 W CA 0.294 57.611 57.345 -0.046 0.000 1.458 180 W CB -0.888 28.521 29.460 -0.086 0.000 1.006 180 W HN 0.601 nan 8.180 nan 0.000 0.603 181 G N 1.430 110.353 108.800 0.205 0.000 2.523 181 G HA2 -0.331 3.630 3.960 0.000 0.000 0.271 181 G HA3 -0.331 3.630 3.960 0.000 0.000 0.271 181 G C 1.255 176.241 174.900 0.142 0.000 1.146 181 G CA 1.329 46.510 45.100 0.134 0.000 0.961 181 G HN 0.471 nan 8.290 nan 0.000 0.549 182 A N -0.088 122.810 122.820 0.130 0.000 2.067 182 A HA 0.155 4.475 4.320 0.000 0.000 0.219 182 A C 2.243 179.965 177.584 0.230 0.000 1.158 182 A CA 2.004 54.133 52.037 0.153 0.000 0.661 182 A CB -0.331 18.733 19.000 0.107 0.000 0.801 182 A HN 0.632 nan 8.150 nan 0.000 0.452 183 R N -1.767 118.838 120.500 0.175 0.000 2.357 183 R HA 0.113 4.453 4.340 0.000 0.000 0.202 183 R C -0.290 175.967 176.300 -0.073 0.000 1.047 183 R CA 0.312 56.491 56.100 0.131 0.000 1.034 183 R CB -0.253 30.061 30.300 0.023 0.000 0.875 183 R HN 0.440 nan 8.270 nan 0.000 0.473 184 L N -0.681 120.558 121.223 0.028 0.000 2.401 184 L HA 0.356 4.696 4.340 0.000 0.000 0.266 184 L C -0.977 175.932 176.870 0.065 0.000 0.991 184 L CA -0.247 54.568 54.840 -0.042 0.000 0.818 184 L CB 2.543 44.724 42.059 0.203 0.000 1.321 184 L HN -0.251 nan 8.230 nan 0.000 0.413 185 T N 2.184 116.781 114.554 0.071 0.000 2.758 185 T HA 0.544 4.894 4.350 0.000 0.000 0.285 185 T C -0.372 174.422 174.700 0.155 0.000 0.981 185 T CA -0.390 61.854 62.100 0.240 0.000 0.965 185 T CB 0.858 69.994 68.868 0.447 0.000 0.927 185 T HN 0.743 nan 8.240 nan 0.000 0.448 186 T N 0.403 115.037 114.554 0.133 0.000 2.795 186 T HA 0.679 5.029 4.350 0.000 0.000 0.282 186 T C -0.345 174.435 174.700 0.133 0.000 0.980 186 T CA -0.725 61.431 62.100 0.095 0.000 1.012 186 T CB 0.857 69.755 68.868 0.050 0.000 0.936 186 T HN 0.278 nan 8.240 nan 0.000 0.457 187 V N 4.444 124.437 119.914 0.133 0.000 2.444 187 V HA 0.509 4.629 4.120 0.000 0.000 0.294 187 V C -0.913 175.296 176.094 0.192 0.000 1.022 187 V CA -1.000 61.399 62.300 0.166 0.000 0.850 187 V CB 1.127 33.052 31.823 0.170 0.000 0.992 187 V HN 0.932 nan 8.190 nan 0.000 0.426 188 F N 8.974 128.941 119.950 0.029 0.000 2.361 188 F HA 0.731 5.257 4.527 -0.000 0.000 0.364 188 F C -2.525 173.279 175.800 0.006 0.000 1.117 188 F CA -2.936 55.067 58.000 0.005 0.000 1.071 188 F CB 1.803 40.793 39.000 -0.016 0.000 1.188 188 F HN 0.301 nan 8.300 nan 0.000 0.464 189 P HA 0.273 nan 4.420 nan 0.000 0.296 189 P C -0.974 175.843 177.300 -0.803 0.000 1.306 189 P CA -0.542 62.280 63.100 -0.463 0.000 0.818 189 P CB 1.202 32.784 31.700 -0.197 0.000 0.969 190 R N 3.061 123.150 120.500 -0.685 0.000 3.710 190 R HA 0.188 4.528 4.340 0.000 0.000 0.201 190 R C 0.218 176.404 176.300 -0.190 0.000 1.641 190 R CA 0.075 55.804 56.100 -0.618 0.000 1.390 190 R CB -0.185 29.868 30.300 -0.410 0.000 1.341 190 R HN 0.540 nan 8.270 nan 0.000 0.728 191 Q N -0.222 119.499 119.800 -0.131 0.000 2.397 191 Q HA 0.559 4.899 4.340 0.000 0.000 0.275 191 Q C 0.147 176.295 176.000 0.246 0.000 1.090 191 Q CA -0.573 55.269 55.803 0.065 0.000 0.809 191 Q CB 2.596 31.255 28.738 -0.131 0.000 1.362 191 Q HN 0.523 nan 8.270 nan 0.000 0.431 192 G N 1.130 110.137 108.800 0.345 0.000 2.693 192 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 192 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 192 G C 0.086 175.259 174.900 0.454 0.000 1.354 192 G CA 0.232 45.564 45.100 0.386 0.000 0.873 192 G HN 0.975 nan 8.290 nan 0.000 0.562 193 H N -1.154 118.019 119.070 0.173 0.000 2.654 193 H HA 0.176 4.732 4.556 -0.000 0.000 0.264 193 H C 2.018 177.414 175.328 0.114 0.000 0.954 193 H CA 1.557 57.685 56.048 0.133 0.000 1.199 193 H CB -0.069 29.655 29.762 -0.063 0.000 1.446 193 H HN 0.556 nan 8.280 nan 0.000 0.516 194 Y N 1.785 121.934 120.300 -0.252 0.000 2.439 194 Y HA 0.175 4.726 4.550 0.001 0.000 0.292 194 Y C 2.938 178.855 175.900 0.027 0.000 1.130 194 Y CA 0.957 58.959 58.100 -0.163 0.000 1.254 194 Y CB -0.351 38.036 38.460 -0.121 0.000 1.000 194 Y HN 0.386 nan 8.280 nan 0.000 0.554 195 A N -0.514 122.453 122.820 0.244 0.000 1.972 195 A HA -0.129 4.191 4.320 0.000 0.000 0.219 195 A C 1.292 178.687 177.584 -0.315 0.000 1.169 195 A CA 1.516 53.598 52.037 0.076 0.000 0.635 195 A CB -0.933 17.906 19.000 -0.269 0.000 0.810 195 A HN 0.437 nan 8.150 nan 0.000 0.446 196 F N -0.581 119.469 119.950 0.167 0.000 2.661 196 F HA 0.256 4.783 4.527 0.000 0.000 0.306 196 F C 1.031 176.883 175.800 0.086 0.000 1.094 196 F CA -0.251 57.820 58.000 0.118 0.000 1.254 196 F CB -0.387 38.671 39.000 0.097 0.000 1.040 196 F HN 0.173 nan 8.300 nan 0.000 0.562 197 D N 2.618 123.129 120.400 0.185 0.000 2.348 197 D HA 0.184 4.824 4.640 0.000 0.000 0.253 197 D C -1.563 174.797 176.300 0.099 0.000 1.161 197 D CA -1.534 52.544 54.000 0.131 0.000 0.876 197 D CB 0.265 41.131 40.800 0.109 0.000 1.160 197 D HN -0.011 nan 8.370 nan 0.000 0.459 198 P HA -0.018 nan 4.420 nan 0.000 0.225 198 P C 1.729 179.051 177.300 0.036 0.000 1.156 198 P CA 1.450 64.586 63.100 0.059 0.000 0.787 198 P CB 0.259 31.993 31.700 0.057 0.000 0.802 199 K N 1.315 121.742 120.400 0.045 0.000 1.984 199 K HA -0.146 4.174 4.320 0.000 0.000 0.209 199 K C 2.090 178.705 176.600 0.024 0.000 1.046 199 K CA 1.417 57.720 56.287 0.027 0.000 0.934 199 K CB -1.600 30.928 32.500 0.048 0.000 0.717 199 K HN 0.131 nan 8.250 nan 0.000 0.438 200 E N -0.210 120.041 120.200 0.086 0.000 2.035 200 E HA -0.247 4.103 4.350 0.000 0.000 0.204 200 E C 2.339 178.985 176.600 0.078 0.000 1.025 200 E CA 2.348 58.832 56.400 0.140 0.000 0.835 200 E CB -0.819 28.939 29.700 0.096 0.000 0.764 200 E HN 0.543 nan 8.360 nan 0.000 0.457 201 I N 1.131 121.702 120.570 0.001 0.000 2.399 201 I HA -0.227 3.943 4.170 0.000 0.000 0.254 201 I C 2.386 178.480 176.117 -0.039 0.000 1.146 201 I CA 2.558 63.829 61.300 -0.048 0.000 1.412 201 I CB -1.161 36.825 38.000 -0.023 0.000 1.076 201 I HN 0.250 nan 8.210 nan 0.000 0.432 202 S N -1.012 114.667 115.700 -0.035 0.000 2.512 202 S HA 0.094 4.564 4.470 0.000 0.000 0.216 202 S C 1.634 176.170 174.600 -0.106 0.000 1.006 202 S CA 0.844 59.013 58.200 -0.053 0.000 0.915 202 S CB -0.386 62.794 63.200 -0.033 0.000 0.824 202 S HN 1.308 nan 8.310 nan 0.000 0.497 203 S N -0.054 115.528 115.700 -0.197 0.000 2.559 203 S HA 0.390 4.860 4.470 0.000 0.000 0.226 203 S C -0.143 174.090 174.600 -0.612 0.000 1.000 203 S CA -0.588 57.383 58.200 -0.381 0.000 0.948 203 S CB -0.303 62.631 63.200 -0.444 0.000 0.870 203 S HN 0.630 nan 8.310 nan 0.000 0.497 204 H N 1.401 120.427 119.070 -0.074 0.000 2.865 204 H HA 0.627 5.183 4.556 0.000 0.000 0.372 204 H C -2.647 172.630 175.328 -0.084 0.000 1.173 204 H CA -1.699 54.299 56.048 -0.083 0.000 1.147 204 H CB 0.852 30.548 29.762 -0.110 0.000 1.805 204 H HN 0.117 nan 8.280 nan 0.000 0.553 205 P HA 0.072 nan 4.420 nan 0.000 0.271 205 P C -2.501 174.790 177.300 -0.015 0.000 1.233 205 P CA -1.114 61.992 63.100 0.010 0.000 0.789 205 P CB -0.009 31.697 31.700 0.009 0.000 0.951 206 P HA 0.223 nan 4.420 nan 0.000 0.277 206 P C -0.567 176.721 177.300 -0.020 0.000 1.240 206 P CA -0.346 62.732 63.100 -0.037 0.000 0.798 206 P CB 0.592 32.287 31.700 -0.008 0.000 0.979 207 A N 1.935 124.744 122.820 -0.018 0.000 2.366 207 A HA 0.093 4.413 4.320 0.000 0.000 0.249 207 A C 1.267 178.892 177.584 0.067 0.000 1.084 207 A CA -0.158 51.901 52.037 0.036 0.000 0.794 207 A CB -0.305 18.756 19.000 0.101 0.000 1.034 207 A HN 0.564 nan 8.150 nan 0.000 0.491 208 D N -0.346 120.104 120.400 0.083 0.000 2.092 208 D HA -0.079 4.561 4.640 0.000 0.000 0.193 208 D C 0.572 176.930 176.300 0.096 0.000 0.994 208 D CA 1.923 55.977 54.000 0.091 0.000 0.828 208 D CB -0.339 40.532 40.800 0.118 0.000 0.963 208 D HN 0.295 nan 8.370 nan 0.000 0.450 209 V N 0.205 120.192 119.914 0.123 0.000 2.604 209 V HA 0.401 4.521 4.120 0.000 0.000 0.305 209 V C -0.045 176.134 176.094 0.142 0.000 1.043 209 V CA -0.790 61.580 62.300 0.117 0.000 0.888 209 V CB 2.125 34.023 31.823 0.126 0.000 0.995 209 V HN -0.147 nan 8.190 nan 0.000 0.429 210 T N 3.806 118.432 114.554 0.120 0.000 2.797 210 T HA 0.646 4.996 4.350 0.000 0.000 0.279 210 T C -0.267 174.452 174.700 0.031 0.000 0.991 210 T CA -0.483 61.684 62.100 0.111 0.000 0.979 210 T CB 1.569 70.528 68.868 0.152 0.000 0.943 210 T HN 0.904 nan 8.240 nan 0.000 0.444 211 V N 1.192 121.090 119.914 -0.028 0.000 2.604 211 V HA 0.599 4.719 4.120 0.000 0.000 0.305 211 V C 1.087 177.122 176.094 -0.098 0.000 1.043 211 V CA -0.863 61.416 62.300 -0.035 0.000 0.888 211 V CB 1.873 33.696 31.823 -0.000 0.000 0.995 211 V HN 0.775 nan 8.190 nan 0.000 0.429 212 E N 3.377 123.538 120.200 -0.065 0.000 2.153 212 E HA -0.014 4.336 4.350 0.000 0.000 0.194 212 E C 0.798 177.340 176.600 -0.097 0.000 0.988 212 E CA 1.417 57.775 56.400 -0.071 0.000 0.811 212 E CB 0.236 29.921 29.700 -0.026 0.000 0.746 212 E HN 0.798 nan 8.360 nan 0.000 0.466 213 R N -0.990 119.458 120.500 -0.087 0.000 2.698 213 R HA 0.283 4.623 4.340 0.000 0.000 0.275 213 R C 0.338 176.591 176.300 -0.078 0.000 1.001 213 R CA -0.482 55.553 56.100 -0.109 0.000 0.896 213 R CB 0.936 31.193 30.300 -0.072 0.000 1.218 213 R HN 0.025 nan 8.270 nan 0.000 0.462 214 I N 1.504 122.015 120.570 -0.099 0.000 2.454 214 I HA -0.091 4.079 4.170 0.000 0.000 0.254 214 I C 1.693 177.828 176.117 0.030 0.000 1.156 214 I CA 1.916 63.212 61.300 -0.006 0.000 1.433 214 I CB -0.102 37.908 38.000 0.016 0.000 1.082 214 I HN 0.898 nan 8.210 nan 0.000 0.432 215 G N -0.640 108.161 108.800 0.002 0.000 2.598 215 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 215 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 215 G C 1.219 176.122 174.900 0.004 0.000 1.131 215 G CA 0.604 45.708 45.100 0.006 0.000 0.785 215 G HN 0.351 nan 8.290 nan 0.000 0.539 216 D N 0.465 120.871 120.400 0.010 0.000 2.310 216 D HA -0.017 4.623 4.640 0.000 0.000 0.212 216 D C 2.445 178.778 176.300 0.055 0.000 0.965 216 D CA 0.156 54.166 54.000 0.016 0.000 0.879 216 D CB 0.048 40.854 40.800 0.009 0.000 0.921 216 D HN 0.309 nan 8.370 nan 0.000 0.510 217 L N 0.641 121.928 121.223 0.106 0.000 2.201 217 L HA -0.107 4.233 4.340 0.000 0.000 0.212 217 L C 2.428 179.431 176.870 0.223 0.000 1.105 217 L CA 0.564 55.535 54.840 0.220 0.000 0.775 217 L CB -0.439 41.789 42.059 0.281 0.000 0.913 217 L HN 0.054 nan 8.230 nan 0.000 0.440 218 V N -3.223 116.733 119.914 0.069 0.000 2.867 218 V HA -0.084 4.036 4.120 0.000 0.000 0.260 218 V C 1.341 177.387 176.094 -0.081 0.000 1.099 218 V CA 0.925 63.141 62.300 -0.140 0.000 1.122 218 V CB -0.576 31.016 31.823 -0.386 0.000 0.708 218 V HN 0.253 nan 8.190 nan 0.000 0.490 222 A N 1.003 123.685 122.820 -0.229 0.000 1.986 222 A HA -0.218 4.102 4.320 0.000 0.000 0.220 222 A C 1.929 179.349 177.584 -0.273 0.000 1.171 222 A CA 1.985 53.909 52.037 -0.188 0.000 0.640 222 A CB -0.435 18.481 19.000 -0.139 0.000 0.811 222 A HN 0.152 nan 8.150 nan 0.000 0.451 223 E N -1.195 118.677 120.200 -0.546 0.000 2.347 223 E HA -0.096 4.254 4.350 0.000 0.000 0.196 223 E C 1.417 177.843 176.600 -0.290 0.000 1.008 223 E CA 0.840 56.920 56.400 -0.533 0.000 0.852 223 E CB -0.231 28.997 29.700 -0.787 0.000 0.783 223 E HN 0.893 nan 8.360 nan 0.000 0.505 224 W N -0.264 121.087 121.300 0.086 0.000 2.770 224 W HA 0.204 4.864 4.660 -0.000 0.000 0.256 224 W C 0.171 176.685 176.519 -0.008 0.000 1.291 224 W CA -0.409 56.985 57.345 0.081 0.000 1.396 224 W CB 0.110 29.689 29.460 0.198 0.000 1.114 224 W HN -0.164 nan 8.180 nan 0.000 0.637 225 L N 0.457 121.744 121.223 0.107 0.000 3.597 225 L HA -0.253 4.087 4.340 0.000 0.000 0.440 225 L C -0.379 176.521 176.870 0.050 0.000 1.277 225 L CA 0.111 54.969 54.840 0.031 0.000 0.852 225 L CB -2.081 39.961 42.059 -0.028 0.000 1.708 225 L HN 0.069 nan 8.230 nan 0.000 0.885 226 L N -0.280 120.999 121.223 0.093 0.000 2.343 226 L HA 0.793 5.133 4.340 0.000 0.000 0.275 226 L C 1.071 177.972 176.870 0.052 0.000 1.056 226 L CA -0.144 54.745 54.840 0.082 0.000 0.804 226 L CB 1.400 43.537 42.059 0.130 0.000 1.203 226 L HN 0.265 nan 8.230 nan 0.000 0.440 227 A N 0.000 122.842 122.820 0.037 0.000 2.254 227 A HA 0.000 4.320 4.320 0.000 0.000 0.244 227 A CA 0.000 52.053 52.037 0.027 0.000 0.836 227 A CB 0.000 19.010 19.000 0.017 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486