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 2a8d_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE ENSTYFKELA DHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 D N 1.044 121.458 120.400 0.023 0.000 2.091 2 D HA -0.008 4.632 4.640 -0.000 0.000 0.199 2 D C 1.229 177.548 176.300 0.032 0.000 0.980 2 D CA 1.984 55.998 54.000 0.024 0.000 0.831 2 D CB 0.323 41.132 40.800 0.015 0.000 0.987 2 D HN 0.568 nan 8.370 nan 0.000 0.460 3 K N 0.099 120.513 120.400 0.024 0.000 2.103 3 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 3 K C 2.137 178.758 176.600 0.035 0.000 1.048 3 K CA 0.778 57.078 56.287 0.020 0.000 0.930 3 K CB 0.074 32.578 32.500 0.007 0.000 0.716 3 K HN 0.229 nan 8.250 nan 0.000 0.444 4 I N 1.907 122.509 120.570 0.053 0.000 2.202 4 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 4 I C 1.932 178.158 176.117 0.181 0.000 1.091 4 I CA 1.561 62.918 61.300 0.096 0.000 1.368 4 I CB -0.876 37.196 38.000 0.120 0.000 1.058 4 I HN 0.168 nan 8.210 nan 0.000 0.410 5 K N 0.388 120.874 120.400 0.144 0.000 2.044 5 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 5 K C 2.124 178.813 176.600 0.149 0.000 1.049 5 K CA 1.712 58.084 56.287 0.141 0.000 0.927 5 K CB -0.302 32.237 32.500 0.065 0.000 0.713 5 K HN 0.173 nan 8.250 nan 0.000 0.443 6 Q N 1.435 121.293 119.800 0.097 0.000 2.050 6 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 6 Q C 1.980 178.034 176.000 0.090 0.000 0.980 6 Q CA 1.316 57.166 55.803 0.080 0.000 0.840 6 Q CB -0.315 28.450 28.738 0.046 0.000 0.898 6 Q HN 0.362 nan 8.270 nan 0.000 0.424 7 L N -0.728 120.534 121.223 0.064 0.000 1.990 7 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 7 L C 1.951 178.843 176.870 0.035 0.000 1.072 7 L CA 1.585 56.428 54.840 0.005 0.000 0.755 7 L CB -0.350 41.669 42.059 -0.067 0.000 0.889 7 L HN 0.302 nan 8.230 nan 0.000 0.432 8 F N -0.028 119.948 119.950 0.044 0.000 2.202 8 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 8 F C 2.460 178.325 175.800 0.108 0.000 1.082 8 F CA 1.256 59.297 58.000 0.069 0.000 1.313 8 F CB -0.759 38.266 39.000 0.042 0.000 1.024 8 F HN 0.207 nan 8.300 nan 0.000 0.495 9 A N 0.261 123.247 122.820 0.277 0.000 1.858 9 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 9 A C 2.088 179.805 177.584 0.222 0.000 1.190 9 A CA 1.950 54.119 52.037 0.221 0.000 0.617 9 A CB -0.935 18.149 19.000 0.140 0.000 0.827 9 A HN 0.356 nan 8.150 nan 0.000 0.443 10 N N 0.654 119.446 118.700 0.154 0.000 2.094 10 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 10 N C 1.657 177.278 175.510 0.185 0.000 1.023 10 N CA 1.529 54.655 53.050 0.127 0.000 0.857 10 N CB -0.631 37.889 38.487 0.056 0.000 1.013 10 N HN 0.716 nan 8.380 nan 0.000 0.426 11 N N -0.348 118.470 118.700 0.196 0.000 2.106 11 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 11 N C 1.758 177.473 175.510 0.343 0.000 1.029 11 N CA 0.843 54.056 53.050 0.271 0.000 0.848 11 N CB -0.277 38.322 38.487 0.186 0.000 1.007 11 N HN 0.243 nan 8.380 nan 0.000 0.423 12 Y N 1.786 122.215 120.300 0.216 0.000 2.128 12 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 12 Y C 3.038 179.011 175.900 0.122 0.000 1.154 12 Y CA 2.053 60.251 58.100 0.162 0.000 1.149 12 Y CB -0.863 37.677 38.460 0.133 0.000 0.976 12 Y HN 0.074 nan 8.280 nan 0.000 0.505 13 S N -0.471 115.334 115.700 0.174 0.000 2.365 13 S HA -0.319 4.151 4.470 -0.000 0.000 0.221 13 S C 1.894 176.502 174.600 0.013 0.000 1.037 13 S CA 1.949 60.196 58.200 0.078 0.000 1.060 13 S CB -1.156 62.127 63.200 0.138 0.000 0.974 13 S HN 0.731 nan 8.310 nan 0.000 0.427 14 W N 2.285 123.558 121.300 -0.046 0.000 2.318 14 W HA -0.134 4.526 4.660 0.000 0.000 0.313 14 W C 2.405 178.882 176.519 -0.069 0.000 1.221 14 W CA 2.080 59.386 57.345 -0.064 0.000 1.266 14 W CB -1.027 28.400 29.460 -0.055 0.000 1.150 14 W HN 0.390 nan 8.180 nan 0.000 0.496 15 A N 0.050 122.714 122.820 -0.261 0.000 1.865 15 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 15 A C 1.936 179.233 177.584 -0.479 0.000 1.191 15 A CA 2.362 54.103 52.037 -0.494 0.000 0.623 15 A CB -1.196 17.735 19.000 -0.115 0.000 0.826 15 A HN 0.468 nan 8.150 nan 0.000 0.444 16 Q N -0.477 119.042 119.800 -0.469 0.000 2.123 16 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 16 Q C 2.165 177.982 176.000 -0.305 0.000 0.966 16 Q CA 1.739 57.300 55.803 -0.404 0.000 0.845 16 Q CB -0.324 28.107 28.738 -0.512 0.000 0.907 16 Q HN 0.638 nan 8.270 nan 0.000 0.439 17 R N -0.734 119.582 120.500 -0.308 0.000 2.113 17 R HA -0.212 4.128 4.340 -0.000 0.000 0.244 17 R C 1.830 177.956 176.300 -0.290 0.000 1.142 17 R CA 2.110 58.061 56.100 -0.247 0.000 0.953 17 R CB -0.176 29.994 30.300 -0.216 0.000 0.860 17 R HN 0.314 nan 8.270 nan 0.000 0.438 18 M N 0.758 120.085 119.600 -0.455 0.000 2.067 18 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 18 M C 2.230 178.368 176.300 -0.271 0.000 1.069 18 M CA 1.637 56.669 55.300 -0.447 0.000 1.117 18 M CB -1.202 30.954 32.600 -0.740 0.000 1.334 18 M HN 0.143 nan 8.290 nan 0.000 0.407 19 K N 1.140 121.410 120.400 -0.217 0.000 2.015 19 K HA -0.258 4.062 4.320 -0.000 0.000 0.220 19 K C 1.875 178.418 176.600 -0.095 0.000 1.055 19 K CA 2.599 58.822 56.287 -0.108 0.000 0.951 19 K CB -0.258 32.179 32.500 -0.105 0.000 0.725 19 K HN 0.584 nan 8.250 nan 0.000 0.449 20 E N -0.175 119.960 120.200 -0.108 0.000 2.150 20 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 20 E C 1.796 178.348 176.600 -0.079 0.000 0.985 20 E CA 1.276 57.628 56.400 -0.079 0.000 0.814 20 E CB -0.153 29.502 29.700 -0.075 0.000 0.752 20 E HN 0.364 nan 8.360 nan 0.000 0.466 21 E N 1.221 121.356 120.200 -0.109 0.000 2.409 21 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 21 E C -0.069 176.479 176.600 -0.087 0.000 1.024 21 E CA 0.613 56.952 56.400 -0.102 0.000 0.861 21 E CB -0.373 29.245 29.700 -0.137 0.000 0.788 21 E HN 0.364 nan 8.360 nan 0.000 0.521 22 N N -0.314 118.337 118.700 -0.082 0.000 2.714 22 N HA -0.248 4.492 4.740 -0.000 0.000 0.250 22 N C -0.574 174.895 175.510 -0.069 0.000 1.117 22 N CA 0.245 53.260 53.050 -0.058 0.000 0.719 22 N CB -1.114 37.351 38.487 -0.037 0.000 1.081 22 N HN 0.098 nan 8.380 nan 0.000 0.557 23 S N -0.326 115.304 115.700 -0.117 0.000 2.572 23 S HA 0.089 4.559 4.470 -0.000 0.000 0.262 23 S C 1.514 176.052 174.600 -0.104 0.000 1.375 23 S CA 0.879 59.000 58.200 -0.131 0.000 0.996 23 S CB 0.674 63.739 63.200 -0.225 0.000 0.892 23 S HN 0.362 nan 8.310 nan 0.000 0.562 24 T N 0.665 115.178 114.554 -0.068 0.000 3.129 24 T HA 0.144 4.494 4.350 -0.000 0.000 0.267 24 T C 1.142 175.830 174.700 -0.021 0.000 1.018 24 T CA -0.157 61.926 62.100 -0.027 0.000 0.903 24 T CB -0.383 68.485 68.868 -0.001 0.000 1.067 24 T HN 0.643 nan 8.240 nan 0.000 0.549 25 Y N 2.092 122.252 120.300 -0.234 0.000 2.114 25 Y HA -0.045 4.505 4.550 -0.000 0.000 0.282 25 Y C 1.397 177.263 175.900 -0.056 0.000 1.165 25 Y CA 1.054 59.025 58.100 -0.215 0.000 1.148 25 Y CB -0.575 37.664 38.460 -0.370 0.000 0.972 25 Y HN 0.376 nan 8.280 nan 0.000 0.504 26 F N -0.159 119.824 119.950 0.055 0.000 2.604 26 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 26 F C 2.389 178.162 175.800 -0.044 0.000 1.131 26 F CA 0.740 58.727 58.000 -0.022 0.000 1.457 26 F CB -0.092 38.935 39.000 0.046 0.000 1.095 26 F HN 0.023 nan 8.300 nan 0.000 0.574 27 K N 1.133 121.599 120.400 0.110 0.000 2.099 27 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 27 K C 1.683 178.312 176.600 0.049 0.000 1.047 27 K CA 0.844 57.176 56.287 0.075 0.000 0.963 27 K CB 0.001 32.536 32.500 0.057 0.000 0.759 27 K HN 0.187 nan 8.250 nan 0.000 0.451 28 E N 1.375 121.574 120.200 -0.002 0.000 2.058 28 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 28 E C 2.150 178.710 176.600 -0.068 0.000 0.997 28 E CA 1.367 57.758 56.400 -0.015 0.000 0.801 28 E CB -0.248 29.385 29.700 -0.111 0.000 0.746 28 E HN 0.282 nan 8.360 nan 0.000 0.450 29 L N 0.927 122.030 121.223 -0.200 0.000 2.013 29 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 29 L C 2.376 179.255 176.870 0.014 0.000 1.073 29 L CA 1.681 56.408 54.840 -0.188 0.000 0.753 29 L CB -0.287 41.621 42.059 -0.253 0.000 0.890 29 L HN 0.112 nan 8.230 nan 0.000 0.432 30 A N -1.120 121.728 122.820 0.046 0.000 2.178 30 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 30 A C 1.727 179.372 177.584 0.101 0.000 1.157 30 A CA 1.701 53.781 52.037 0.071 0.000 0.689 30 A CB -0.513 18.525 19.000 0.063 0.000 0.787 30 A HN 0.596 nan 8.150 nan 0.000 0.465 31 D N -1.282 119.225 120.400 0.178 0.000 2.354 31 D HA 0.020 4.660 4.640 -0.000 0.000 0.209 31 D C -0.249 176.117 176.300 0.109 0.000 1.015 31 D CA 0.554 54.648 54.000 0.156 0.000 0.867 31 D CB -0.009 40.890 40.800 0.164 0.000 0.933 31 D HN 0.564 nan 8.370 nan 0.000 0.520 32 H N 1.106 120.179 119.070 0.004 0.000 2.421 32 H HA 0.219 4.775 4.556 -0.000 0.000 0.241 32 H C 1.275 176.594 175.328 -0.015 0.000 1.428 32 H CA -0.290 55.758 56.048 -0.001 0.000 1.136 32 H CB 0.307 30.076 29.762 0.011 0.000 1.612 32 H HN -0.127 nan 8.280 nan 0.000 0.537 33 Q N 0.158 119.999 119.800 0.069 0.000 2.297 33 Q HA -0.027 4.313 4.340 -0.000 0.000 0.208 33 Q C 0.036 176.045 176.000 0.015 0.000 0.981 33 Q CA 0.971 56.800 55.803 0.043 0.000 0.876 33 Q CB 0.247 28.999 28.738 0.024 0.000 0.921 33 Q HN 0.375 nan 8.270 nan 0.000 0.446 34 T N 2.172 116.700 114.554 -0.042 0.000 2.841 34 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 34 T C -2.527 172.037 174.700 -0.226 0.000 0.991 34 T CA -1.445 60.584 62.100 -0.117 0.000 0.966 34 T CB 2.258 71.034 68.868 -0.153 0.000 0.962 34 T HN -0.106 nan 8.240 nan 0.000 0.438 35 P HA 0.350 nan 4.420 nan 0.000 0.272 35 P C -0.005 177.205 177.300 -0.150 0.000 1.240 35 P CA -0.298 62.794 63.100 -0.013 0.000 0.791 35 P CB 0.716 32.526 31.700 0.184 0.000 0.978 36 H N -2.126 117.071 119.070 0.212 0.000 3.233 36 H HA 0.270 4.826 4.556 -0.000 0.000 0.263 36 H C -0.536 174.669 175.328 -0.205 0.000 1.168 36 H CA 0.001 56.008 56.048 -0.068 0.000 1.159 36 H CB 0.290 29.905 29.762 -0.244 0.000 1.593 36 H HN 0.370 nan 8.280 nan 0.000 0.580 37 Y N 0.540 121.027 120.300 0.311 0.000 2.492 37 Y HA 0.331 4.881 4.550 -0.000 0.000 0.346 37 Y C -1.141 174.956 175.900 0.329 0.000 0.997 37 Y CA -1.556 56.738 58.100 0.323 0.000 1.025 37 Y CB 2.038 40.694 38.460 0.326 0.000 1.263 37 Y HN -0.134 nan 8.280 nan 0.000 0.454 38 L N 3.745 125.244 121.223 0.460 0.000 2.296 38 L HA 0.482 4.822 4.340 -0.000 0.000 0.286 38 L C -1.430 175.677 176.870 0.395 0.000 1.023 38 L CA -0.945 54.154 54.840 0.432 0.000 0.812 38 L CB 0.890 43.142 42.059 0.323 0.000 1.223 38 L HN 0.787 nan 8.230 nan 0.000 0.421 39 W N 8.197 129.619 121.300 0.203 0.000 2.361 39 W HA 0.477 5.137 4.660 -0.000 0.000 0.314 39 W C -1.546 175.042 176.519 0.116 0.000 1.041 39 W CA -0.964 56.456 57.345 0.126 0.000 1.241 39 W CB 1.461 30.980 29.460 0.099 0.000 1.279 39 W HN 0.440 nan 8.180 nan 0.000 0.436 40 I N 7.048 127.565 120.570 -0.088 0.000 2.371 40 I HA 0.378 4.548 4.170 -0.000 0.000 0.282 40 I C 0.678 176.756 176.117 -0.066 0.000 1.031 40 I CA -0.172 61.151 61.300 0.039 0.000 1.180 40 I CB 0.740 38.758 38.000 0.030 0.000 1.336 40 I HN 0.430 nan 8.210 nan 0.000 0.467 41 G N 4.232 113.137 108.800 0.175 0.000 3.042 41 G HA2 0.427 4.387 3.960 -0.000 0.000 0.278 41 G HA3 0.427 4.387 3.960 -0.000 0.000 0.278 41 G C -1.269 173.741 174.900 0.183 0.000 1.371 41 G CA -0.455 44.789 45.100 0.240 0.000 1.009 41 G HN 0.544 nan 8.290 nan 0.000 0.523 42 C N -0.518 118.920 119.300 0.229 0.000 2.534 42 C HA 0.534 4.994 4.460 -0.000 0.000 0.385 42 C C 2.209 177.280 174.990 0.135 0.000 1.264 42 C CA -0.015 59.114 59.018 0.185 0.000 2.342 42 C CB 0.906 28.814 27.740 0.282 0.000 2.564 42 C HN 0.662 nan 8.230 nan 0.000 0.603 43 S N 1.803 117.547 115.700 0.073 0.000 2.447 43 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 43 S C 1.373 175.991 174.600 0.030 0.000 1.006 43 S CA 1.163 59.372 58.200 0.016 0.000 0.957 43 S CB -0.266 62.916 63.200 -0.030 0.000 0.773 43 S HN 0.819 nan 8.310 nan 0.000 0.507 44 D N 1.298 121.746 120.400 0.080 0.000 2.182 44 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 44 D C 1.020 177.309 176.300 -0.019 0.000 0.986 44 D CA 0.934 54.957 54.000 0.039 0.000 0.847 44 D CB -0.417 40.431 40.800 0.080 0.000 0.942 44 D HN 0.309 nan 8.370 nan 0.000 0.467 45 S N -0.014 115.692 115.700 0.011 0.000 3.491 45 S HA -0.256 4.214 4.470 -0.000 0.000 0.371 45 S C 1.267 175.844 174.600 -0.038 0.000 0.980 45 S CA 0.231 58.435 58.200 0.007 0.000 1.204 45 S CB -0.511 62.679 63.200 -0.016 0.000 0.915 45 S HN 0.166 nan 8.310 nan 0.000 0.482 46 R N 0.386 120.833 120.500 -0.087 0.000 2.127 46 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 46 R C 1.084 177.368 176.300 -0.026 0.000 1.125 46 R CA 1.903 57.962 56.100 -0.067 0.000 0.904 46 R CB -1.026 29.205 30.300 -0.115 0.000 0.831 46 R HN 0.476 nan 8.270 nan 0.000 0.431 47 V N 3.869 123.790 119.914 0.012 0.000 2.333 47 V HA 0.222 4.342 4.120 -0.000 0.000 0.274 47 V C -2.098 173.877 176.094 -0.197 0.000 1.028 47 V CA -1.962 60.235 62.300 -0.171 0.000 0.851 47 V CB 1.283 32.858 31.823 -0.413 0.000 1.000 47 V HN 0.146 nan 8.190 nan 0.000 0.456 48 P HA 0.042 nan 4.420 nan 0.000 0.269 48 P C 0.702 177.778 177.300 -0.373 0.000 1.211 48 P CA 0.216 63.173 63.100 -0.238 0.000 0.781 48 P CB 0.728 32.297 31.700 -0.218 0.000 0.877 49 A N 1.899 124.385 122.820 -0.556 0.000 1.968 49 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 49 A C 1.780 178.987 177.584 -0.629 0.000 1.169 49 A CA 1.347 52.791 52.037 -0.988 0.000 0.638 49 A CB -0.936 17.006 19.000 -1.763 0.000 0.812 49 A HN 0.521 nan 8.150 nan 0.000 0.446 50 E N -0.005 119.943 120.200 -0.419 0.000 2.153 50 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 50 E C 1.895 178.352 176.600 -0.237 0.000 0.988 50 E CA 1.523 57.758 56.400 -0.275 0.000 0.811 50 E CB -0.155 29.430 29.700 -0.192 0.000 0.746 50 E HN 0.695 nan 8.360 nan 0.000 0.466 51 K N 0.251 120.496 120.400 -0.257 0.000 2.076 51 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 51 K C 1.777 178.237 176.600 -0.233 0.000 1.051 51 K CA 0.612 56.764 56.287 -0.223 0.000 0.949 51 K CB -0.025 32.341 32.500 -0.224 0.000 0.726 51 K HN 0.051 nan 8.250 nan 0.000 0.443 52 L N 0.487 121.541 121.223 -0.282 0.000 2.141 52 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 52 L C 2.169 178.947 176.870 -0.153 0.000 1.094 52 L CA 1.660 56.357 54.840 -0.239 0.000 0.763 52 L CB -0.400 41.519 42.059 -0.234 0.000 0.908 52 L HN 0.439 nan 8.230 nan 0.000 0.437 53 T N -5.875 108.574 114.554 -0.175 0.000 3.001 53 T HA 0.081 4.431 4.350 -0.000 0.000 0.251 53 T C 0.979 175.608 174.700 -0.119 0.000 1.040 53 T CA 0.178 62.209 62.100 -0.115 0.000 0.985 53 T CB -0.166 68.623 68.868 -0.132 0.000 1.011 53 T HN 0.225 nan 8.240 nan 0.000 0.509 54 N N 0.588 119.208 118.700 -0.133 0.000 2.696 54 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 54 N C -0.559 174.905 175.510 -0.077 0.000 1.090 54 N CA 0.289 53.279 53.050 -0.100 0.000 0.716 54 N CB -1.707 36.732 38.487 -0.080 0.000 1.020 54 N HN 0.608 nan 8.380 nan 0.000 0.548 55 L N -0.183 120.979 121.223 -0.101 0.000 2.472 55 L HA 0.212 4.552 4.340 -0.000 0.000 0.260 55 L C 1.168 178.014 176.870 -0.039 0.000 1.209 55 L CA -0.376 54.420 54.840 -0.073 0.000 0.817 55 L CB 0.367 42.340 42.059 -0.143 0.000 1.106 55 L HN 0.226 nan 8.230 nan 0.000 0.479 56 E N 2.678 122.876 120.200 -0.002 0.000 2.390 56 E HA 0.131 4.481 4.350 -0.000 0.000 0.261 56 E C -2.237 174.295 176.600 -0.115 0.000 1.076 56 E CA -1.354 55.008 56.400 -0.063 0.000 0.905 56 E CB 0.470 30.133 29.700 -0.063 0.000 0.984 56 E HN 0.168 nan 8.360 nan 0.000 0.427 57 P HA 0.015 nan 4.420 nan 0.000 0.267 57 P C 0.424 177.626 177.300 -0.163 0.000 1.200 57 P CA 0.920 63.917 63.100 -0.171 0.000 0.772 57 P CB 0.658 32.156 31.700 -0.336 0.000 0.855 58 G N 2.151 110.928 108.800 -0.039 0.000 2.184 58 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 58 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 58 G C 0.922 175.892 174.900 0.117 0.000 0.975 58 G CA 0.044 45.170 45.100 0.044 0.000 0.642 58 G HN 0.535 nan 8.290 nan 0.000 0.536 59 E N -0.394 119.882 120.200 0.127 0.000 2.371 59 E HA 0.199 4.549 4.350 -0.000 0.000 0.194 59 E C 1.366 178.148 176.600 0.303 0.000 1.012 59 E CA 0.396 56.939 56.400 0.238 0.000 0.860 59 E CB 0.147 30.009 29.700 0.271 0.000 0.811 59 E HN 0.619 nan 8.360 nan 0.000 0.502 60 L N 0.264 121.612 121.223 0.208 0.000 2.331 60 L HA 0.375 4.715 4.340 -0.000 0.000 0.275 60 L C -0.550 176.519 176.870 0.331 0.000 1.022 60 L CA -0.863 54.133 54.840 0.260 0.000 0.812 60 L CB 1.211 43.333 42.059 0.105 0.000 1.257 60 L HN -0.155 nan 8.230 nan 0.000 0.435 61 F N 2.545 122.622 119.950 0.212 0.000 2.477 61 F HA 0.648 5.175 4.527 -0.000 0.000 0.335 61 F C -0.643 175.295 175.800 0.230 0.000 1.130 61 F CA -0.620 57.496 58.000 0.193 0.000 0.948 61 F CB 1.522 40.642 39.000 0.200 0.000 1.154 61 F HN -0.020 nan 8.300 nan 0.000 0.439 62 V N 4.760 124.623 119.914 -0.085 0.000 2.769 62 V HA 0.463 4.583 4.120 -0.000 0.000 0.312 62 V C -1.359 174.741 176.094 0.011 0.000 1.061 62 V CA -0.882 61.454 62.300 0.061 0.000 0.931 62 V CB 1.998 33.852 31.823 0.052 0.000 1.010 62 V HN 0.777 nan 8.190 nan 0.000 0.433 63 H N 2.982 122.084 119.070 0.055 0.000 2.771 63 H HA 0.741 5.297 4.556 -0.000 0.000 0.361 63 H C -0.828 174.557 175.328 0.096 0.000 1.108 63 H CA -0.634 55.433 56.048 0.033 0.000 1.201 63 H CB 1.526 31.318 29.762 0.050 0.000 1.681 63 H HN 0.620 nan 8.280 nan 0.000 0.534 64 R N 3.462 123.602 120.500 -0.601 0.000 2.574 64 R HA 0.375 4.715 4.340 -0.000 0.000 0.288 64 R C -1.145 174.876 176.300 -0.466 0.000 1.004 64 R CA -1.012 54.873 56.100 -0.358 0.000 0.895 64 R CB 1.614 31.841 30.300 -0.122 0.000 1.191 64 R HN 0.899 nan 8.270 nan 0.000 0.444 65 N N -1.219 117.353 118.700 -0.214 0.000 2.732 65 N HA 0.225 4.965 4.740 -0.000 0.000 0.259 65 N C -1.174 174.367 175.510 0.052 0.000 1.402 65 N CA -0.912 52.079 53.050 -0.097 0.000 0.829 65 N CB 1.063 39.612 38.487 0.103 0.000 1.495 65 N HN 0.105 nan 8.380 nan 0.000 0.511 66 V N 0.646 120.581 119.914 0.036 0.000 2.434 66 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 66 V C 1.037 177.324 176.094 0.321 0.000 1.005 66 V CA 0.911 63.298 62.300 0.146 0.000 1.089 66 V CB -0.690 31.165 31.823 0.053 0.000 0.978 66 V HN 1.218 nan 8.190 nan 0.000 0.474 67 A N 5.379 128.296 122.820 0.161 0.000 3.061 67 A HA -0.169 4.151 4.320 -0.000 0.000 0.244 67 A C 0.851 178.477 177.584 0.070 0.000 1.357 67 A CA 0.527 52.609 52.037 0.075 0.000 0.889 67 A CB -2.195 16.844 19.000 0.064 0.000 1.092 67 A HN 1.981 nan 8.150 nan 0.000 0.694 68 N N -1.289 117.478 118.700 0.111 0.000 2.691 68 N HA -0.245 4.495 4.740 -0.000 0.000 0.277 68 N C -0.192 175.359 175.510 0.069 0.000 1.029 68 N CA 1.791 54.897 53.050 0.094 0.000 0.798 68 N CB -1.326 37.186 38.487 0.042 0.000 0.922 68 N HN 0.928 nan 8.380 nan 0.000 0.562 69 Q N -0.360 119.512 119.800 0.121 0.000 2.204 69 Q HA 0.669 5.009 4.340 -0.000 0.000 0.254 69 Q C -0.186 175.808 176.000 -0.011 0.000 0.981 69 Q CA -0.969 54.822 55.803 -0.020 0.000 0.897 69 Q CB 2.081 30.691 28.738 -0.213 0.000 1.273 69 Q HN 0.245 nan 8.270 nan 0.000 0.464 70 V N 2.690 122.525 119.914 -0.131 0.000 2.380 70 V HA 0.299 4.419 4.120 -0.000 0.000 0.268 70 V C -0.545 175.383 176.094 -0.276 0.000 1.008 70 V CA -0.301 61.921 62.300 -0.131 0.000 0.823 70 V CB 0.641 32.408 31.823 -0.094 0.000 1.053 70 V HN 0.615 nan 8.190 nan 0.000 0.446 71 I N 3.794 124.142 120.570 -0.369 0.000 2.474 71 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 71 I C 1.762 177.683 176.117 -0.327 0.000 1.048 71 I CA -0.451 60.502 61.300 -0.578 0.000 1.383 71 I CB 0.980 38.501 38.000 -0.798 0.000 1.412 71 I HN 0.597 nan 8.210 nan 0.000 0.531 72 H N 3.220 122.150 119.070 -0.235 0.000 2.362 72 H HA -0.160 4.396 4.556 -0.000 0.000 0.294 72 H C 1.623 176.870 175.328 -0.135 0.000 1.113 72 H CA 2.081 58.030 56.048 -0.165 0.000 1.253 72 H CB -0.636 29.049 29.762 -0.129 0.000 1.363 72 H HN 0.663 nan 8.280 nan 0.000 0.494 73 T N -1.308 113.252 114.554 0.011 0.000 3.243 73 T HA 0.118 4.468 4.350 -0.000 0.000 0.264 73 T C 0.037 174.758 174.700 0.034 0.000 1.000 73 T CA -0.440 61.669 62.100 0.015 0.000 0.901 73 T CB -0.077 68.826 68.868 0.059 0.000 1.083 73 T HN 0.017 nan 8.240 nan 0.000 0.559 74 D N 0.647 121.049 120.400 0.004 0.000 2.380 74 D HA 0.259 4.899 4.640 -0.000 0.000 0.230 74 D C 0.529 176.880 176.300 0.085 0.000 1.154 74 D CA -1.265 52.796 54.000 0.101 0.000 0.859 74 D CB 0.062 40.939 40.800 0.128 0.000 1.045 74 D HN 0.168 nan 8.370 nan 0.000 0.495 75 F N 3.470 123.448 119.950 0.047 0.000 2.161 75 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 75 F C 2.121 177.926 175.800 0.009 0.000 1.089 75 F CA 1.067 59.081 58.000 0.023 0.000 1.282 75 F CB 0.051 39.067 39.000 0.027 0.000 1.010 75 F HN 0.432 nan 8.300 nan 0.000 0.485 76 N N 0.129 118.980 118.700 0.252 0.000 2.028 76 N HA -0.255 4.485 4.740 -0.000 0.000 0.194 76 N C 2.235 177.723 175.510 -0.036 0.000 1.050 76 N CA 1.920 55.055 53.050 0.142 0.000 0.848 76 N CB -1.097 37.486 38.487 0.159 0.000 1.038 76 N HN 0.424 nan 8.380 nan 0.000 0.423 77 C N 1.129 120.358 119.300 -0.118 0.000 2.429 77 C HA 0.061 4.521 4.460 -0.000 0.000 0.277 77 C C 2.869 177.739 174.990 -0.199 0.000 1.262 77 C CA 0.218 59.016 59.018 -0.367 0.000 1.733 77 C CB -1.426 26.206 27.740 -0.180 0.000 2.010 77 C HN 0.480 nan 8.230 nan 0.000 0.483 78 L N 0.659 121.803 121.223 -0.133 0.000 2.079 78 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 78 L C 2.718 179.518 176.870 -0.117 0.000 1.081 78 L CA 1.967 56.716 54.840 -0.152 0.000 0.752 78 L CB -1.295 40.626 42.059 -0.229 0.000 0.896 78 L HN 0.426 nan 8.230 nan 0.000 0.433 79 S N -0.509 115.149 115.700 -0.069 0.000 2.383 79 S HA -0.113 4.356 4.470 -0.000 0.000 0.227 79 S C 2.073 176.724 174.600 0.084 0.000 1.026 79 S CA 0.862 59.080 58.200 0.029 0.000 0.981 79 S CB -0.051 63.231 63.200 0.137 0.000 0.818 79 S HN 0.192 nan 8.310 nan 0.000 0.472 80 V N 1.367 121.310 119.914 0.048 0.000 2.358 80 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 80 V C 2.284 178.516 176.094 0.230 0.000 1.047 80 V CA 1.301 63.708 62.300 0.178 0.000 1.035 80 V CB -0.708 31.134 31.823 0.032 0.000 0.658 80 V HN 0.318 nan 8.190 nan 0.000 0.452 81 V N -0.274 119.683 119.914 0.071 0.000 2.237 81 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 81 V C 2.547 178.651 176.094 0.016 0.000 1.046 81 V CA 2.277 64.596 62.300 0.032 0.000 1.007 81 V CB -0.715 31.076 31.823 -0.053 0.000 0.638 81 V HN 0.534 nan 8.190 nan 0.000 0.445 82 Q N -0.687 119.113 119.800 -0.000 0.000 2.112 82 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 82 Q C 2.211 178.235 176.000 0.040 0.000 0.987 82 Q CA 2.437 58.233 55.803 -0.011 0.000 0.858 82 Q CB -0.445 28.281 28.738 -0.020 0.000 0.905 82 Q HN 0.768 nan 8.270 nan 0.000 0.420 83 Y N 0.444 120.732 120.300 -0.020 0.000 2.242 83 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 83 Y C 2.134 177.956 175.900 -0.130 0.000 1.137 83 Y CA 1.721 59.800 58.100 -0.035 0.000 1.181 83 Y CB -0.444 38.041 38.460 0.043 0.000 0.989 83 Y HN 0.188 nan 8.280 nan 0.000 0.527 84 A N -0.679 122.108 122.820 -0.054 0.000 1.877 84 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 84 A C 2.314 179.767 177.584 -0.219 0.000 1.186 84 A CA 2.158 54.052 52.037 -0.239 0.000 0.620 84 A CB -1.280 17.714 19.000 -0.011 0.000 0.822 84 A HN 0.308 nan 8.150 nan 0.000 0.443 85 V N 0.530 120.360 119.914 -0.139 0.000 2.255 85 V HA -0.174 3.946 4.120 -0.000 0.000 0.243 85 V C 2.029 178.032 176.094 -0.152 0.000 1.038 85 V CA 2.251 64.467 62.300 -0.140 0.000 1.008 85 V CB -0.828 30.912 31.823 -0.139 0.000 0.645 85 V HN 0.492 nan 8.190 nan 0.000 0.449 86 D N -0.509 119.806 120.400 -0.142 0.000 2.277 86 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 86 D C 1.788 177.989 176.300 -0.165 0.000 0.962 86 D CA 0.852 54.776 54.000 -0.127 0.000 0.865 86 D CB 0.238 40.987 40.800 -0.086 0.000 0.939 86 D HN 0.364 nan 8.370 nan 0.000 0.510 87 V N -0.143 119.604 119.914 -0.278 0.000 2.911 87 V HA 0.074 4.194 4.120 -0.000 0.000 0.237 87 V C 2.210 178.052 176.094 -0.418 0.000 1.156 87 V CA 0.252 62.330 62.300 -0.370 0.000 1.180 87 V CB 0.099 31.576 31.823 -0.576 0.000 0.932 87 V HN 0.080 nan 8.190 nan 0.000 0.483 88 L N -0.200 120.701 121.223 -0.537 0.000 2.341 88 L HA 0.117 4.457 4.340 -0.000 0.000 0.214 88 L C 1.037 177.761 176.870 -0.243 0.000 1.115 88 L CA 0.415 55.001 54.840 -0.424 0.000 0.820 88 L CB -0.186 41.550 42.059 -0.538 0.000 0.944 88 L HN 0.280 nan 8.230 nan 0.000 0.452 89 K N 0.393 120.667 120.400 -0.210 0.000 3.230 89 K HA -0.195 4.125 4.320 -0.000 0.000 0.285 89 K C 0.023 176.570 176.600 -0.089 0.000 1.196 89 K CA 0.729 56.939 56.287 -0.128 0.000 0.838 89 K CB -2.606 29.839 32.500 -0.092 0.000 1.262 89 K HN 0.484 nan 8.250 nan 0.000 0.492 90 I N -1.353 119.155 120.570 -0.102 0.000 2.754 90 I HA 0.049 4.219 4.170 -0.000 0.000 0.285 90 I C 1.074 177.162 176.117 -0.048 0.000 1.166 90 I CA 0.346 61.626 61.300 -0.033 0.000 1.417 90 I CB 0.559 38.554 38.000 -0.009 0.000 1.382 90 I HN 0.135 nan 8.210 nan 0.000 0.588 91 E N 3.364 123.529 120.200 -0.057 0.000 2.498 91 E HA 0.201 4.551 4.350 -0.000 0.000 0.203 91 E C -0.702 175.674 176.600 -0.373 0.000 1.013 91 E CA 0.024 56.303 56.400 -0.200 0.000 0.927 91 E CB 0.078 29.623 29.700 -0.258 0.000 1.012 91 E HN 0.613 nan 8.360 nan 0.000 0.482 92 H N 0.293 119.396 119.070 0.056 0.000 2.667 92 H HA 0.412 4.968 4.556 -0.000 0.000 0.353 92 H C -0.685 174.750 175.328 0.178 0.000 1.072 92 H CA -0.598 55.549 56.048 0.165 0.000 1.214 92 H CB 1.793 31.702 29.762 0.245 0.000 1.600 92 H HN -0.054 nan 8.280 nan 0.000 0.527 93 I N 4.817 125.528 120.570 0.234 0.000 2.418 93 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 93 I C -0.153 175.995 176.117 0.053 0.000 1.008 93 I CA -0.458 60.919 61.300 0.128 0.000 1.104 93 I CB 1.681 39.693 38.000 0.020 0.000 1.264 93 I HN 0.305 nan 8.210 nan 0.000 0.438 94 I N 6.978 127.510 120.570 -0.064 0.000 2.378 94 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 94 I C -0.338 175.429 176.117 -0.583 0.000 0.992 94 I CA -0.528 60.508 61.300 -0.440 0.000 1.154 94 I CB 1.836 39.412 38.000 -0.706 0.000 1.315 94 I HN 0.376 nan 8.210 nan 0.000 0.448 95 I N 5.890 126.130 120.570 -0.551 0.000 2.330 95 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 95 I C -0.596 175.231 176.117 -0.484 0.000 1.001 95 I CA -0.373 60.673 61.300 -0.424 0.000 1.193 95 I CB 1.574 39.442 38.000 -0.220 0.000 1.345 95 I HN 0.567 nan 8.210 nan 0.000 0.461 96 C N 6.263 125.270 119.300 -0.488 0.000 2.322 96 C HA 0.789 5.249 4.460 -0.000 0.000 0.324 96 C C 0.774 175.767 174.990 0.005 0.000 1.249 96 C CA -0.187 58.691 59.018 -0.234 0.000 1.453 96 C CB -0.150 27.406 27.740 -0.306 0.000 2.145 96 C HN 0.955 nan 8.230 nan 0.000 0.466 97 G N 3.140 111.938 108.800 -0.004 0.000 2.568 97 G HA2 0.734 4.694 3.960 -0.000 0.000 0.293 97 G HA3 0.734 4.694 3.960 -0.000 0.000 0.293 97 G C -1.042 173.776 174.900 -0.137 0.000 1.347 97 G CA -0.232 44.822 45.100 -0.077 0.000 1.039 97 G HN 1.138 nan 8.290 nan 0.000 0.523 98 H N -3.116 115.792 119.070 -0.271 0.000 3.112 98 H HA 0.522 5.078 4.556 -0.000 0.000 0.347 98 H C -0.161 174.994 175.328 -0.289 0.000 1.188 98 H CA -0.399 55.340 56.048 -0.515 0.000 1.240 98 H CB 0.241 29.565 29.762 -0.730 0.000 1.920 98 H HN 0.714 nan 8.280 nan 0.000 0.535 99 T N 0.137 114.624 114.554 -0.111 0.000 2.856 99 T HA 0.168 4.518 4.350 -0.000 0.000 0.306 99 T C 0.534 175.286 174.700 0.086 0.000 1.062 99 T CA 0.158 62.230 62.100 -0.046 0.000 1.083 99 T CB 0.250 69.117 68.868 -0.002 0.000 0.984 99 T HN 1.096 nan 8.240 nan 0.000 0.542 100 N N -0.224 118.496 118.700 0.034 0.000 2.708 100 N HA -0.178 4.562 4.740 -0.000 0.000 0.255 100 N C -0.722 174.906 175.510 0.197 0.000 1.046 100 N CA 0.520 53.675 53.050 0.175 0.000 0.715 100 N CB -1.617 36.982 38.487 0.187 0.000 0.895 100 N HN 0.947 nan 8.380 nan 0.000 0.545 101 C N 0.648 119.898 119.300 -0.083 0.000 2.307 101 C HA 0.764 5.224 4.460 -0.000 0.000 0.340 101 C C 2.181 177.180 174.990 0.014 0.000 1.275 101 C CA 0.075 59.053 59.018 -0.067 0.000 1.811 101 C CB -0.060 27.379 27.740 -0.502 0.000 2.372 101 C HN 0.670 nan 8.230 nan 0.000 0.531 102 G N 4.090 112.990 108.800 0.166 0.000 2.422 102 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.218 102 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.218 102 G C 1.552 176.499 174.900 0.078 0.000 1.146 102 G CA 1.147 46.343 45.100 0.161 0.000 0.769 102 G HN 1.040 nan 8.290 nan 0.000 0.547 103 G N 1.288 110.108 108.800 0.032 0.000 2.459 103 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 103 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 103 G C 1.677 176.545 174.900 -0.053 0.000 1.183 103 G CA 0.941 46.053 45.100 0.021 0.000 0.776 103 G HN 0.288 nan 8.290 nan 0.000 0.552 104 I N 0.925 121.396 120.570 -0.165 0.000 2.163 104 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 104 I C 2.520 178.466 176.117 -0.285 0.000 1.085 104 I CA 1.313 62.444 61.300 -0.282 0.000 1.347 104 I CB -1.314 36.440 38.000 -0.410 0.000 1.044 104 I HN 0.233 nan 8.210 nan 0.000 0.408 105 H N 0.753 119.743 119.070 -0.134 0.000 2.321 105 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 105 H C 2.281 177.545 175.328 -0.107 0.000 1.087 105 H CA 1.680 57.654 56.048 -0.124 0.000 1.319 105 H CB -0.312 29.407 29.762 -0.070 0.000 1.379 105 H HN 0.316 nan 8.280 nan 0.000 0.501 106 A N 1.240 124.096 122.820 0.060 0.000 1.902 106 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 106 A C 2.732 180.313 177.584 -0.005 0.000 1.181 106 A CA 1.859 53.917 52.037 0.034 0.000 0.623 106 A CB -0.869 18.160 19.000 0.048 0.000 0.818 106 A HN 0.448 nan 8.150 nan 0.000 0.443 107 A N -0.319 122.468 122.820 -0.055 0.000 1.883 107 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 107 A C 2.264 179.754 177.584 -0.157 0.000 1.186 107 A CA 2.002 53.985 52.037 -0.090 0.000 0.624 107 A CB -0.568 18.343 19.000 -0.149 0.000 0.822 107 A HN 0.556 nan 8.150 nan 0.000 0.444 108 M N -0.222 119.182 119.600 -0.327 0.000 2.319 108 M HA 0.080 4.560 4.480 -0.000 0.000 0.265 108 M C 1.275 177.526 176.300 -0.083 0.000 1.068 108 M CA 0.512 55.503 55.300 -0.514 0.000 1.118 108 M CB -0.509 31.663 32.600 -0.713 0.000 1.395 108 M HN 0.375 nan 8.290 nan 0.000 0.435 109 A N 1.483 124.291 122.820 -0.021 0.000 2.511 109 A HA -0.053 4.267 4.320 -0.000 0.000 0.242 109 A C 0.249 177.888 177.584 0.092 0.000 1.069 109 A CA 0.002 52.067 52.037 0.047 0.000 0.763 109 A CB -0.080 18.941 19.000 0.036 0.000 1.001 109 A HN 0.328 nan 8.150 nan 0.000 0.498 110 D N 1.799 122.265 120.400 0.110 0.000 2.845 110 D HA 0.183 4.823 4.640 -0.000 0.000 0.235 110 D C -0.122 176.227 176.300 0.083 0.000 1.158 110 D CA 0.259 54.330 54.000 0.119 0.000 0.990 110 D CB -0.384 40.490 40.800 0.124 0.000 1.094 110 D HN 0.547 nan 8.370 nan 0.000 0.486 111 K N 1.286 121.730 120.400 0.072 0.000 2.498 111 K HA 0.203 4.523 4.320 -0.000 0.000 0.254 111 K C -1.566 175.066 176.600 0.054 0.000 0.933 111 K CA -0.818 55.503 56.287 0.056 0.000 0.806 111 K CB 1.782 34.308 32.500 0.044 0.000 1.301 111 K HN -0.126 nan 8.250 nan 0.000 0.432 112 D N 4.105 124.534 120.400 0.047 0.000 2.339 112 D HA 0.169 4.809 4.640 -0.000 0.000 0.241 112 D C 0.277 176.600 176.300 0.039 0.000 1.183 112 D CA -0.191 53.836 54.000 0.045 0.000 0.859 112 D CB 0.672 41.496 40.800 0.041 0.000 1.067 112 D HN 0.503 nan 8.370 nan 0.000 0.484 113 L N 3.285 124.533 121.223 0.042 0.000 2.667 113 L HA 0.435 4.775 4.340 -0.000 0.000 0.232 113 L C 1.380 178.270 176.870 0.033 0.000 1.138 113 L CA -0.005 54.857 54.840 0.036 0.000 0.921 113 L CB -0.586 41.496 42.059 0.038 0.000 1.180 113 L HN 0.717 nan 8.230 nan 0.000 0.487 114 G N 0.433 109.255 108.800 0.037 0.000 2.451 114 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.208 114 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.208 114 G C 0.151 175.078 174.900 0.045 0.000 1.248 114 G CA -0.109 45.011 45.100 0.034 0.000 0.989 114 G HN -0.055 nan 8.290 nan 0.000 0.559 115 L N 0.218 121.465 121.223 0.040 0.000 2.021 115 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 115 L C 2.775 179.694 176.870 0.082 0.000 1.074 115 L CA 3.205 58.076 54.840 0.052 0.000 0.760 115 L CB -0.697 41.381 42.059 0.032 0.000 0.889 115 L HN 0.858 nan 8.230 nan 0.000 0.433 116 I N -0.062 120.549 120.570 0.068 0.000 2.315 116 I HA -0.346 3.824 4.170 -0.000 0.000 0.251 116 I C 2.021 178.236 176.117 0.163 0.000 1.125 116 I CA 1.585 62.948 61.300 0.104 0.000 1.392 116 I CB -0.594 37.442 38.000 0.059 0.000 1.065 116 I HN 0.420 nan 8.210 nan 0.000 0.424 117 N N 0.823 119.591 118.700 0.114 0.000 2.149 117 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 117 N C 1.571 177.147 175.510 0.111 0.000 1.019 117 N CA 1.543 54.656 53.050 0.104 0.000 0.857 117 N CB -0.350 38.183 38.487 0.077 0.000 0.997 117 N HN 0.464 nan 8.380 nan 0.000 0.426 118 N N -0.118 118.655 118.700 0.122 0.000 2.084 118 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 118 N C 1.497 177.096 175.510 0.149 0.000 1.030 118 N CA 0.820 53.932 53.050 0.104 0.000 0.849 118 N CB -0.484 38.074 38.487 0.119 0.000 1.012 118 N HN 0.492 nan 8.380 nan 0.000 0.423 119 W N 2.199 123.529 121.300 0.051 0.000 2.363 119 W HA -0.050 4.610 4.660 -0.000 0.000 0.296 119 W C 1.321 177.910 176.519 0.117 0.000 1.212 119 W CA 0.700 58.114 57.345 0.114 0.000 1.260 119 W CB -0.112 29.398 29.460 0.084 0.000 1.131 119 W HN 0.021 nan 8.180 nan 0.000 0.530 120 L N 0.623 121.977 121.223 0.218 0.000 2.554 120 L HA -0.113 4.227 4.340 -0.000 0.000 0.226 120 L C 2.320 179.186 176.870 -0.006 0.000 1.137 120 L CA 0.010 54.903 54.840 0.088 0.000 0.863 120 L CB -0.633 41.497 42.059 0.119 0.000 0.985 120 L HN -0.068 nan 8.230 nan 0.000 0.451 121 L N -0.716 120.472 121.223 -0.057 0.000 2.265 121 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 121 L C 2.598 179.363 176.870 -0.176 0.000 1.117 121 L CA 0.701 55.478 54.840 -0.106 0.000 0.782 121 L CB -0.538 41.433 42.059 -0.148 0.000 0.914 121 L HN 0.422 nan 8.230 nan 0.000 0.441 122 H N -0.485 118.519 119.070 -0.111 0.000 2.395 122 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 122 H C 2.274 177.536 175.328 -0.109 0.000 1.070 122 H CA 1.159 57.115 56.048 -0.153 0.000 1.356 122 H CB 0.283 29.858 29.762 -0.311 0.000 1.401 122 H HN 0.223 nan 8.280 nan 0.000 0.524 123 I N 0.901 121.466 120.570 -0.008 0.000 2.252 123 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 123 I C 2.354 178.465 176.117 -0.009 0.000 1.102 123 I CA 0.976 62.256 61.300 -0.033 0.000 1.385 123 I CB -0.752 37.203 38.000 -0.076 0.000 1.064 123 I HN 0.158 nan 8.210 nan 0.000 0.414 124 R N 0.597 121.094 120.500 -0.005 0.000 2.148 124 R HA -0.142 4.198 4.340 -0.000 0.000 0.227 124 R C 1.722 178.002 176.300 -0.032 0.000 1.103 124 R CA 1.089 57.185 56.100 -0.007 0.000 0.983 124 R CB -0.171 30.145 30.300 0.026 0.000 0.874 124 R HN 0.407 nan 8.270 nan 0.000 0.451 125 D N 0.676 121.116 120.400 0.067 0.000 2.183 125 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 125 D C 1.861 178.238 176.300 0.130 0.000 0.969 125 D CA 0.955 55.040 54.000 0.142 0.000 0.842 125 D CB 0.020 40.885 40.800 0.107 0.000 0.957 125 D HN 0.232 nan 8.370 nan 0.000 0.484 126 I N -0.071 120.566 120.570 0.111 0.000 2.315 126 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 126 I C 2.303 178.554 176.117 0.223 0.000 1.117 126 I CA 0.454 61.849 61.300 0.157 0.000 1.404 126 I CB -0.038 38.044 38.000 0.137 0.000 1.071 126 I HN 0.100 nan 8.210 nan 0.000 0.419 127 W N 2.032 123.263 121.300 -0.114 0.000 2.353 127 W HA -0.223 4.437 4.660 -0.000 0.000 0.319 127 W C 2.154 178.585 176.519 -0.146 0.000 1.207 127 W CA 1.336 58.559 57.345 -0.204 0.000 1.291 127 W CB -0.964 28.228 29.460 -0.446 0.000 1.159 127 W HN 0.049 nan 8.180 nan 0.000 0.478 128 F N 1.156 121.132 119.950 0.043 0.000 2.333 128 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 128 F C 2.382 178.133 175.800 -0.082 0.000 1.083 128 F CA 1.685 59.606 58.000 -0.133 0.000 1.395 128 F CB -1.264 37.668 39.000 -0.113 0.000 1.056 128 F HN -0.037 nan 8.300 nan 0.000 0.529 129 K N -0.345 120.109 120.400 0.091 0.000 2.057 129 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 129 K C 0.911 177.334 176.600 -0.295 0.000 1.050 129 K CA 1.345 57.582 56.287 -0.083 0.000 0.935 129 K CB -0.132 32.259 32.500 -0.182 0.000 0.715 129 K HN 0.257 nan 8.250 nan 0.000 0.439 130 H N -0.622 118.403 119.070 -0.074 0.000 2.503 130 H HA 0.141 4.697 4.556 -0.000 0.000 0.296 130 H C 1.234 176.327 175.328 -0.392 0.000 1.097 130 H CA 0.235 56.121 56.048 -0.271 0.000 1.055 130 H CB 0.711 30.425 29.762 -0.080 0.000 1.580 130 H HN 0.409 nan 8.280 nan 0.000 0.546 131 G N 1.613 110.203 108.800 -0.350 0.000 2.545 131 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 131 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 131 G C 1.546 176.337 174.900 -0.182 0.000 1.218 131 G CA 0.966 45.953 45.100 -0.190 0.000 0.787 131 G HN 0.521 nan 8.290 nan 0.000 0.571 132 H N 0.589 119.693 119.070 0.057 0.000 2.292 132 H HA -0.170 4.386 4.556 -0.000 0.000 0.292 132 H C 2.571 177.938 175.328 0.065 0.000 1.100 132 H CA 1.450 57.526 56.048 0.047 0.000 1.238 132 H CB -1.329 28.454 29.762 0.035 0.000 1.355 132 H HN 0.370 nan 8.280 nan 0.000 0.484 133 L N 0.689 121.900 121.223 -0.019 0.000 1.955 133 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 133 L C 2.792 179.685 176.870 0.039 0.000 1.072 133 L CA 1.303 56.167 54.840 0.040 0.000 0.755 133 L CB -0.441 41.640 42.059 0.035 0.000 0.888 133 L HN 0.126 nan 8.230 nan 0.000 0.432 134 L N -0.121 121.126 121.223 0.041 0.000 2.189 134 L HA -0.190 4.150 4.340 -0.000 0.000 0.214 134 L C 2.466 179.400 176.870 0.107 0.000 1.097 134 L CA 1.148 56.047 54.840 0.099 0.000 0.764 134 L CB -1.011 41.175 42.059 0.212 0.000 0.900 134 L HN 0.480 nan 8.230 nan 0.000 0.436 135 G N -0.500 108.349 108.800 0.081 0.000 2.484 135 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 135 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 135 G C 1.618 176.559 174.900 0.068 0.000 1.130 135 G CA 0.143 45.290 45.100 0.078 0.000 0.784 135 G HN 0.325 nan 8.290 nan 0.000 0.543 136 K N -0.758 119.680 120.400 0.063 0.000 2.432 136 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 136 K C 0.335 176.962 176.600 0.044 0.000 1.038 136 K CA -0.266 56.052 56.287 0.052 0.000 0.986 136 K CB 0.078 32.610 32.500 0.052 0.000 0.782 136 K HN 0.176 nan 8.250 nan 0.000 0.485 137 L N -0.251 121.001 121.223 0.049 0.000 2.488 137 L HA 0.153 4.492 4.340 -0.000 0.000 0.249 137 L C 0.514 177.411 176.870 0.044 0.000 1.151 137 L CA -0.018 54.846 54.840 0.040 0.000 0.806 137 L CB 0.892 42.973 42.059 0.037 0.000 1.261 137 L HN -0.212 nan 8.230 nan 0.000 0.484 138 S N -0.588 115.134 115.700 0.036 0.000 2.541 138 S HA 0.379 4.849 4.470 -0.000 0.000 0.283 138 S C -1.810 172.815 174.600 0.042 0.000 1.196 138 S CA -1.441 56.781 58.200 0.037 0.000 1.062 138 S CB 1.131 64.347 63.200 0.028 0.000 1.009 138 S HN 0.342 nan 8.310 nan 0.000 0.502 139 P HA -0.224 nan 4.420 nan 0.000 0.219 139 P C 1.267 178.593 177.300 0.042 0.000 1.161 139 P CA 1.440 64.573 63.100 0.055 0.000 0.909 139 P CB -0.013 31.718 31.700 0.052 0.000 0.793 140 E N -0.700 119.521 120.200 0.034 0.000 2.515 140 E HA -0.168 4.182 4.350 -0.000 0.000 0.201 140 E C 1.137 177.752 176.600 0.025 0.000 1.071 140 E CA 1.135 57.554 56.400 0.031 0.000 0.880 140 E CB -0.477 29.239 29.700 0.026 0.000 0.828 140 E HN 0.257 nan 8.360 nan 0.000 0.540 141 K N 0.816 121.228 120.400 0.020 0.000 2.350 141 K HA 0.196 4.516 4.320 -0.000 0.000 0.196 141 K C 2.151 178.745 176.600 -0.010 0.000 1.084 141 K CA 0.065 56.356 56.287 0.007 0.000 0.967 141 K CB -0.009 32.497 32.500 0.010 0.000 0.950 141 K HN 0.072 nan 8.250 nan 0.000 0.512 142 R N 1.219 121.720 120.500 0.001 0.000 2.119 142 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 142 R C 2.300 178.540 176.300 -0.100 0.000 1.146 142 R CA 1.674 57.764 56.100 -0.017 0.000 0.962 142 R CB -0.573 29.748 30.300 0.035 0.000 0.863 142 R HN 0.165 nan 8.270 nan 0.000 0.442 143 A N 1.605 124.363 122.820 -0.104 0.000 1.851 143 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 143 A C 1.673 179.134 177.584 -0.206 0.000 1.195 143 A CA 2.018 53.938 52.037 -0.194 0.000 0.622 143 A CB -0.576 18.354 19.000 -0.116 0.000 0.831 143 A HN 0.176 nan 8.150 nan 0.000 0.444 144 D N -1.361 118.963 120.400 -0.127 0.000 2.219 144 D HA -0.101 4.538 4.640 -0.000 0.000 0.205 144 D C 1.762 177.996 176.300 -0.111 0.000 0.970 144 D CA 1.385 55.316 54.000 -0.115 0.000 0.851 144 D CB -0.247 40.517 40.800 -0.060 0.000 0.943 144 D HN 0.388 nan 8.370 nan 0.000 0.488 145 M N 0.213 119.754 119.600 -0.099 0.000 2.099 145 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 145 M C 1.795 178.019 176.300 -0.126 0.000 1.067 145 M CA 1.039 56.283 55.300 -0.092 0.000 1.124 145 M CB -0.576 31.986 32.600 -0.064 0.000 1.353 145 M HN 0.039 nan 8.290 nan 0.000 0.410 146 L N -0.198 120.931 121.223 -0.158 0.000 2.079 146 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 146 L C 2.023 178.784 176.870 -0.182 0.000 1.081 146 L CA 2.267 56.995 54.840 -0.187 0.000 0.752 146 L CB -1.277 40.602 42.059 -0.301 0.000 0.896 146 L HN 0.427 nan 8.230 nan 0.000 0.433 147 T N -0.615 113.817 114.554 -0.203 0.000 2.720 147 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 147 T C 1.895 176.510 174.700 -0.142 0.000 1.037 147 T CA 1.866 63.844 62.100 -0.203 0.000 1.144 147 T CB -0.143 68.585 68.868 -0.232 0.000 0.864 147 T HN 0.374 nan 8.240 nan 0.000 0.444 148 K N 0.416 120.746 120.400 -0.116 0.000 2.031 148 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 148 K C 2.283 178.835 176.600 -0.080 0.000 1.049 148 K CA 0.895 57.136 56.287 -0.077 0.000 0.939 148 K CB -0.216 32.246 32.500 -0.064 0.000 0.717 148 K HN 0.294 nan 8.250 nan 0.000 0.438 149 I N 1.586 122.084 120.570 -0.119 0.000 2.179 149 I HA -0.311 3.858 4.170 -0.000 0.000 0.242 149 I C 2.270 178.353 176.117 -0.058 0.000 1.088 149 I CA 1.147 62.358 61.300 -0.149 0.000 1.357 149 I CB -0.471 37.371 38.000 -0.263 0.000 1.051 149 I HN 0.233 nan 8.210 nan 0.000 0.409 150 N N 1.174 119.837 118.700 -0.062 0.000 2.037 150 N HA -0.196 4.544 4.740 -0.000 0.000 0.196 150 N C 1.743 177.242 175.510 -0.018 0.000 1.034 150 N CA 1.829 54.856 53.050 -0.039 0.000 0.861 150 N CB -0.349 38.084 38.487 -0.088 0.000 1.039 150 N HN 0.081 nan 8.380 nan 0.000 0.427 151 V N 0.517 120.411 119.914 -0.034 0.000 2.392 151 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 151 V C 2.338 178.450 176.094 0.030 0.000 1.059 151 V CA 1.847 64.136 62.300 -0.019 0.000 1.051 151 V CB -1.169 30.640 31.823 -0.023 0.000 0.658 151 V HN 0.540 nan 8.190 nan 0.000 0.455 152 A N -0.495 122.358 122.820 0.054 0.000 1.877 152 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 152 A C 2.202 179.924 177.584 0.230 0.000 1.186 152 A CA 1.573 53.688 52.037 0.130 0.000 0.620 152 A CB -0.396 18.654 19.000 0.083 0.000 0.822 152 A HN 0.524 nan 8.150 nan 0.000 0.443 153 E N -0.175 120.151 120.200 0.209 0.000 2.150 153 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 153 E C 2.155 178.839 176.600 0.140 0.000 0.985 153 E CA 1.005 57.548 56.400 0.239 0.000 0.814 153 E CB -0.259 29.566 29.700 0.208 0.000 0.752 153 E HN 0.596 nan 8.360 nan 0.000 0.466 154 Q N 0.305 120.142 119.800 0.062 0.000 2.083 154 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 154 Q C 2.522 178.529 176.000 0.012 0.000 0.969 154 Q CA 0.621 56.423 55.803 -0.002 0.000 0.838 154 Q CB -0.642 28.075 28.738 -0.035 0.000 0.900 154 Q HN 0.165 nan 8.270 nan 0.000 0.436 155 V N 0.659 120.602 119.914 0.047 0.000 2.332 155 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 155 V C 2.115 178.267 176.094 0.098 0.000 1.055 155 V CA 1.796 64.127 62.300 0.052 0.000 1.038 155 V CB -0.771 31.100 31.823 0.080 0.000 0.651 155 V HN 0.252 nan 8.190 nan 0.000 0.450 156 Y N 1.869 122.145 120.300 -0.041 0.000 2.181 156 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 156 Y C 2.491 178.325 175.900 -0.110 0.000 1.146 156 Y CA 1.634 59.643 58.100 -0.152 0.000 1.164 156 Y CB -0.436 37.756 38.460 -0.446 0.000 0.982 156 Y HN 0.315 nan 8.280 nan 0.000 0.515 157 N N 0.160 118.820 118.700 -0.066 0.000 2.142 157 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 157 N C 1.921 177.365 175.510 -0.110 0.000 1.023 157 N CA 1.326 54.325 53.050 -0.085 0.000 0.852 157 N CB -0.808 37.648 38.487 -0.052 0.000 0.998 157 N HN 0.394 nan 8.380 nan 0.000 0.424 158 L N 1.083 122.249 121.223 -0.094 0.000 2.042 158 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 158 L C 1.973 178.737 176.870 -0.176 0.000 1.076 158 L CA 1.810 56.578 54.840 -0.120 0.000 0.749 158 L CB -1.094 40.907 42.059 -0.096 0.000 0.893 158 L HN 0.163 nan 8.230 nan 0.000 0.432 159 G N -1.205 107.514 108.800 -0.134 0.000 2.534 159 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 159 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 159 G C 1.543 176.346 174.900 -0.162 0.000 1.128 159 G CA 0.361 45.388 45.100 -0.123 0.000 0.784 159 G HN 0.431 nan 8.290 nan 0.000 0.542 160 R N 0.512 120.872 120.500 -0.235 0.000 2.334 160 R HA 0.138 4.478 4.340 -0.000 0.000 0.220 160 R C 0.729 176.897 176.300 -0.220 0.000 0.917 160 R CA 0.296 56.243 56.100 -0.256 0.000 1.073 160 R CB 0.196 30.255 30.300 -0.402 0.000 1.056 160 R HN 0.336 nan 8.270 nan 0.000 0.506 161 T N -1.849 112.577 114.554 -0.213 0.000 2.910 161 T HA 0.056 4.406 4.350 -0.000 0.000 0.293 161 T C 1.544 176.127 174.700 -0.195 0.000 1.015 161 T CA -0.322 61.662 62.100 -0.193 0.000 1.094 161 T CB 1.818 70.575 68.868 -0.186 0.000 0.968 161 T HN 0.115 nan 8.240 nan 0.000 0.521 162 S N 2.584 118.186 115.700 -0.163 0.000 2.400 162 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 162 S C 1.886 176.392 174.600 -0.157 0.000 1.025 162 S CA 0.940 59.057 58.200 -0.139 0.000 0.993 162 S CB -0.981 62.149 63.200 -0.117 0.000 0.808 162 S HN 0.738 nan 8.310 nan 0.000 0.478 163 I N 1.229 121.692 120.570 -0.179 0.000 2.113 163 I HA -0.134 4.036 4.170 -0.000 0.000 0.238 163 I C 2.549 178.507 176.117 -0.265 0.000 1.070 163 I CA 1.250 62.436 61.300 -0.190 0.000 1.332 163 I CB -0.697 37.196 38.000 -0.178 0.000 1.044 163 I HN 0.211 nan 8.210 nan 0.000 0.402 164 V N 0.926 120.619 119.914 -0.369 0.000 2.307 164 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 164 V C 2.493 178.162 176.094 -0.708 0.000 1.045 164 V CA 1.804 63.716 62.300 -0.647 0.000 1.024 164 V CB -0.675 30.665 31.823 -0.806 0.000 0.651 164 V HN 0.364 nan 8.190 nan 0.000 0.449 165 K N 0.076 120.233 120.400 -0.405 0.000 1.991 165 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 165 K C 2.385 178.960 176.600 -0.042 0.000 1.049 165 K CA 1.918 58.138 56.287 -0.111 0.000 0.932 165 K CB -0.481 31.997 32.500 -0.038 0.000 0.717 165 K HN 0.352 nan 8.250 nan 0.000 0.441 166 S N 0.836 116.483 115.700 -0.087 0.000 2.402 166 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 166 S C 2.019 176.593 174.600 -0.044 0.000 1.030 166 S CA 1.280 59.449 58.200 -0.051 0.000 1.003 166 S CB -0.282 62.877 63.200 -0.068 0.000 0.813 166 S HN 0.450 nan 8.310 nan 0.000 0.477 167 A N 1.368 124.119 122.820 -0.115 0.000 1.841 167 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 167 A C 1.866 179.474 177.584 0.040 0.000 1.195 167 A CA 1.237 53.214 52.037 -0.100 0.000 0.611 167 A CB -0.966 17.896 19.000 -0.230 0.000 0.835 167 A HN 0.600 nan 8.150 nan 0.000 0.443 168 W N 0.075 121.344 121.300 -0.053 0.000 2.318 168 W HA -0.175 4.485 4.660 -0.000 0.000 0.313 168 W C 2.307 178.802 176.519 -0.040 0.000 1.221 168 W CA 1.289 58.606 57.345 -0.048 0.000 1.266 168 W CB -1.221 28.211 29.460 -0.047 0.000 1.150 168 W HN 0.656 nan 8.180 nan 0.000 0.496 169 E N 0.716 121.041 120.200 0.210 0.000 2.097 169 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 169 E C 2.042 178.679 176.600 0.062 0.000 1.000 169 E CA 2.258 58.720 56.400 0.104 0.000 0.804 169 E CB -0.225 29.515 29.700 0.067 0.000 0.740 169 E HN 0.313 nan 8.360 nan 0.000 0.454 170 R N -0.704 119.825 120.500 0.048 0.000 2.328 170 R HA 0.128 4.468 4.340 -0.000 0.000 0.206 170 R C 1.157 177.475 176.300 0.030 0.000 0.990 170 R CA 0.669 56.785 56.100 0.025 0.000 1.085 170 R CB -0.125 30.179 30.300 0.006 0.000 0.998 170 R HN 0.215 nan 8.270 nan 0.000 0.484 171 G N 0.799 109.630 108.800 0.053 0.000 2.143 171 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.248 171 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.248 171 G C -0.136 174.792 174.900 0.047 0.000 0.991 171 G CA 0.447 45.574 45.100 0.045 0.000 0.689 171 G HN 0.587 nan 8.290 nan 0.000 0.522 172 Q N 0.109 119.943 119.800 0.057 0.000 2.373 172 Q HA 0.407 4.747 4.340 -0.000 0.000 0.255 172 Q C 0.583 176.625 176.000 0.070 0.000 0.980 172 Q CA -0.322 55.502 55.803 0.035 0.000 0.882 172 Q CB 0.408 29.147 28.738 0.002 0.000 1.249 172 Q HN 0.349 nan 8.270 nan 0.000 0.438 173 K N 3.910 124.326 120.400 0.027 0.000 2.316 173 K HA 0.316 4.636 4.320 -0.000 0.000 0.289 173 K C -1.595 175.005 176.600 -0.001 0.000 1.070 173 K CA -0.305 55.995 56.287 0.022 0.000 0.928 173 K CB 0.270 32.759 32.500 -0.019 0.000 1.039 173 K HN 0.465 nan 8.250 nan 0.000 0.480 174 L N 3.221 124.492 121.223 0.081 0.000 2.565 174 L HA 0.338 4.678 4.340 -0.000 0.000 0.261 174 L C -1.597 175.384 176.870 0.185 0.000 0.932 174 L CA -0.029 54.836 54.840 0.042 0.000 0.878 174 L CB 2.161 44.208 42.059 -0.020 0.000 1.333 174 L HN 0.700 nan 8.230 nan 0.000 0.409 175 S N 4.467 120.169 115.700 0.004 0.000 2.526 175 S HA 0.873 5.343 4.470 -0.000 0.000 0.293 175 S C -0.936 173.581 174.600 -0.138 0.000 1.092 175 S CA -0.858 57.349 58.200 0.011 0.000 0.980 175 S CB 1.652 64.863 63.200 0.018 0.000 1.048 175 S HN 0.611 nan 8.310 nan 0.000 0.483 176 L N 3.555 124.662 121.223 -0.193 0.000 2.322 176 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 176 L C -0.305 176.298 176.870 -0.446 0.000 1.014 176 L CA -0.739 53.967 54.840 -0.223 0.000 0.815 176 L CB 1.110 43.158 42.059 -0.017 0.000 1.247 176 L HN 0.696 nan 8.230 nan 0.000 0.421 177 H N 1.671 120.705 119.070 -0.061 0.000 2.690 177 H HA 0.559 5.115 4.556 -0.000 0.000 0.368 177 H C -0.355 174.722 175.328 -0.418 0.000 1.150 177 H CA -0.836 55.102 56.048 -0.185 0.000 1.174 177 H CB 2.568 32.135 29.762 -0.324 0.000 1.684 177 H HN 0.741 nan 8.280 nan 0.000 0.538 178 G N 2.347 111.033 108.800 -0.191 0.000 3.003 178 G HA2 0.329 4.289 3.960 -0.000 0.000 0.293 178 G HA3 0.329 4.289 3.960 -0.000 0.000 0.293 178 G C -1.216 173.705 174.900 0.035 0.000 1.553 178 G CA -0.475 44.520 45.100 -0.175 0.000 1.078 178 G HN 0.316 nan 8.290 nan 0.000 0.550 179 W N 1.145 122.454 121.300 0.015 0.000 2.703 179 W HA 0.794 5.454 4.660 -0.000 0.000 0.359 179 W C -0.550 175.992 176.519 0.037 0.000 1.168 179 W CA -1.389 55.982 57.345 0.043 0.000 1.177 179 W CB 1.640 31.144 29.460 0.073 0.000 1.434 179 W HN 0.251 nan 8.180 nan 0.000 0.618 180 V N 1.447 121.564 119.914 0.339 0.000 2.752 180 V HA 0.235 4.355 4.120 -0.000 0.000 0.302 180 V C -1.188 175.049 176.094 0.237 0.000 1.133 180 V CA -0.993 61.415 62.300 0.181 0.000 0.919 180 V CB 1.484 33.347 31.823 0.066 0.000 1.026 180 V HN 0.405 nan 8.190 nan 0.000 0.429 181 Y N 1.102 121.530 120.300 0.213 0.000 2.487 181 Y HA 0.812 5.362 4.550 -0.000 0.000 0.337 181 Y C -0.442 175.558 175.900 0.167 0.000 1.076 181 Y CA -1.360 56.855 58.100 0.192 0.000 1.115 181 Y CB 1.333 39.914 38.460 0.203 0.000 1.235 181 Y HN 0.601 nan 8.280 nan 0.000 0.468 182 D N 2.098 122.695 120.400 0.328 0.000 2.225 182 D HA 0.143 4.783 4.640 -0.000 0.000 0.248 182 D C 1.188 177.692 176.300 0.340 0.000 1.096 182 D CA -0.248 53.880 54.000 0.212 0.000 0.863 182 D CB 2.250 43.154 40.800 0.173 0.000 1.156 182 D HN 0.708 nan 8.370 nan 0.000 0.450 183 V N 2.182 122.240 119.914 0.240 0.000 2.828 183 V HA -0.155 3.965 4.120 -0.000 0.000 0.260 183 V C 1.255 177.446 176.094 0.163 0.000 1.101 183 V CA 1.155 63.606 62.300 0.252 0.000 1.123 183 V CB -0.518 31.393 31.823 0.147 0.000 0.704 183 V HN 0.441 nan 8.190 nan 0.000 0.493 184 N N 0.505 119.292 118.700 0.144 0.000 2.415 184 N HA 0.004 4.744 4.740 -0.000 0.000 0.174 184 N C 1.141 176.719 175.510 0.115 0.000 1.048 184 N CA 1.209 54.321 53.050 0.104 0.000 0.895 184 N CB 0.109 38.649 38.487 0.089 0.000 1.036 184 N HN 0.575 nan 8.380 nan 0.000 0.449 185 D N -0.300 120.202 120.400 0.170 0.000 2.468 185 D HA 0.150 4.790 4.640 -0.000 0.000 0.243 185 D C 1.437 177.769 176.300 0.055 0.000 0.994 185 D CA 1.335 55.471 54.000 0.228 0.000 0.932 185 D CB -0.193 40.848 40.800 0.402 0.000 1.078 185 D HN 0.255 nan 8.370 nan 0.000 0.473 186 G N 0.035 108.887 108.800 0.086 0.000 2.175 186 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 186 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 186 G C -0.125 174.659 174.900 -0.192 0.000 0.982 186 G CA -0.317 44.702 45.100 -0.136 0.000 0.641 186 G HN 0.221 nan 8.290 nan 0.000 0.527 187 F N 1.293 121.286 119.950 0.072 0.000 2.421 187 F HA 0.555 5.082 4.527 0.000 0.000 0.358 187 F C 1.262 177.122 175.800 0.101 0.000 1.115 187 F CA -0.750 57.277 58.000 0.046 0.000 1.160 187 F CB 0.902 39.916 39.000 0.024 0.000 1.123 187 F HN -0.056 nan 8.300 nan 0.000 0.508 188 L N 4.727 126.076 121.223 0.210 0.000 2.462 188 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 188 L C -0.360 176.552 176.870 0.070 0.000 1.166 188 L CA -0.307 54.644 54.840 0.186 0.000 0.880 188 L CB 0.326 42.407 42.059 0.036 0.000 1.142 188 L HN 0.301 nan 8.230 nan 0.000 0.473 189 V N 3.159 123.156 119.914 0.139 0.000 2.326 189 V HA 0.133 4.253 4.120 -0.000 0.000 0.281 189 V C 0.126 176.289 176.094 0.115 0.000 1.015 189 V CA -0.773 61.571 62.300 0.074 0.000 0.823 189 V CB 1.470 33.353 31.823 0.099 0.000 1.009 189 V HN 0.659 nan 8.190 nan 0.000 0.436 190 D N 3.778 124.190 120.400 0.020 0.000 2.472 190 D HA 0.001 4.641 4.640 -0.000 0.000 0.237 190 D C 0.685 177.106 176.300 0.201 0.000 1.141 190 D CA 0.318 54.449 54.000 0.218 0.000 0.875 190 D CB 1.318 42.194 40.800 0.127 0.000 1.192 190 D HN 0.465 nan 8.370 nan 0.000 0.450 191 Q N 2.036 121.982 119.800 0.244 0.000 2.282 191 Q HA 0.189 4.529 4.340 -0.000 0.000 0.206 191 Q C 1.270 177.331 176.000 0.101 0.000 0.878 191 Q CA 0.614 56.497 55.803 0.134 0.000 0.944 191 Q CB 1.263 30.067 28.738 0.109 0.000 1.100 191 Q HN 0.826 nan 8.270 nan 0.000 0.509 192 G N -0.074 108.807 108.800 0.135 0.000 2.436 192 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.204 192 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.204 192 G C 0.099 175.069 174.900 0.118 0.000 1.026 192 G CA -0.036 45.124 45.100 0.099 0.000 0.658 192 G HN 0.157 nan 8.290 nan 0.000 0.499 193 V N 2.756 122.752 119.914 0.138 0.000 2.432 193 V HA 0.751 4.870 4.120 -0.000 0.000 0.271 193 V C 0.331 176.518 176.094 0.155 0.000 1.046 193 V CA 0.238 62.631 62.300 0.154 0.000 0.945 193 V CB 1.446 33.382 31.823 0.189 0.000 0.992 193 V HN 0.466 nan 8.190 nan 0.000 0.471 194 M N 5.445 125.126 119.600 0.136 0.000 2.213 194 M HA 0.594 5.074 4.480 -0.000 0.000 0.243 194 M C -0.801 175.537 176.300 0.062 0.000 0.979 194 M CA -0.360 55.004 55.300 0.105 0.000 1.037 194 M CB 1.404 34.123 32.600 0.199 0.000 2.200 194 M HN 0.732 nan 8.290 nan 0.000 0.465 195 A N 2.940 125.794 122.820 0.057 0.000 2.325 195 A HA 0.878 5.198 4.320 -0.000 0.000 0.333 195 A C 0.621 178.233 177.584 0.047 0.000 1.155 195 A CA -0.087 51.981 52.037 0.051 0.000 0.814 195 A CB 0.704 19.823 19.000 0.199 0.000 1.206 195 A HN 0.863 nan 8.150 nan 0.000 0.482 196 T N -2.426 112.002 114.554 -0.209 0.000 3.130 196 T HA 0.444 4.794 4.350 -0.000 0.000 0.288 196 T C 0.236 174.361 174.700 -0.958 0.000 0.936 196 T CA 0.556 62.515 62.100 -0.234 0.000 0.897 196 T CB -0.802 67.987 68.868 -0.132 0.000 1.178 196 T HN 1.706 nan 8.240 nan 0.000 0.543 197 S N -0.159 114.625 115.700 -1.527 0.000 2.615 197 S HA 0.621 5.091 4.470 -0.000 0.000 0.268 197 S C 0.151 173.826 174.600 -1.541 0.000 1.146 197 S CA -0.906 56.194 58.200 -1.833 0.000 0.818 197 S CB 2.182 64.926 63.200 -0.760 0.000 1.111 197 S HN 0.007 nan 8.310 nan 0.000 0.465 198 R N 1.014 121.034 120.500 -0.799 0.000 2.148 198 R HA 0.104 4.444 4.340 -0.000 0.000 0.223 198 R C 1.896 178.122 176.300 -0.122 0.000 1.088 198 R CA 2.079 58.067 56.100 -0.187 0.000 0.985 198 R CB -0.788 29.562 30.300 0.083 0.000 0.880 198 R HN 0.863 nan 8.270 nan 0.000 0.451 199 E N -0.644 119.453 120.200 -0.172 0.000 2.028 199 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 199 E C 1.313 177.867 176.600 -0.077 0.000 0.988 199 E CA 1.904 58.251 56.400 -0.089 0.000 0.799 199 E CB -0.121 29.523 29.700 -0.094 0.000 0.755 199 E HN 0.509 nan 8.360 nan 0.000 0.447 200 T N -0.102 114.363 114.554 -0.149 0.000 2.881 200 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 200 T C 1.948 176.635 174.700 -0.021 0.000 1.068 200 T CA 1.075 63.120 62.100 -0.093 0.000 1.131 200 T CB -0.295 68.491 68.868 -0.137 0.000 0.871 200 T HN 0.166 nan 8.240 nan 0.000 0.479 201 L N 1.132 122.340 121.223 -0.026 0.000 2.027 201 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 201 L C 2.579 179.578 176.870 0.215 0.000 1.074 201 L CA 1.829 56.751 54.840 0.137 0.000 0.745 201 L CB -0.728 41.466 42.059 0.226 0.000 0.898 201 L HN 0.048 nan 8.230 nan 0.000 0.433 202 E N 0.059 120.367 120.200 0.179 0.000 2.051 202 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 202 E C 2.301 178.998 176.600 0.162 0.000 0.991 202 E CA 1.878 58.408 56.400 0.216 0.000 0.799 202 E CB -0.333 29.459 29.700 0.154 0.000 0.748 202 E HN 0.608 nan 8.360 nan 0.000 0.449 203 I N 1.313 121.939 120.570 0.092 0.000 2.113 203 I HA -0.299 3.870 4.170 -0.000 0.000 0.238 203 I C 2.617 178.768 176.117 0.057 0.000 1.070 203 I CA 1.560 62.894 61.300 0.057 0.000 1.332 203 I CB -0.596 37.420 38.000 0.026 0.000 1.044 203 I HN 0.077 nan 8.210 nan 0.000 0.402 204 S N 0.547 116.291 115.700 0.073 0.000 2.370 204 S HA -0.306 4.164 4.470 -0.000 0.000 0.226 204 S C 2.106 176.751 174.600 0.073 0.000 1.033 204 S CA 1.391 59.635 58.200 0.072 0.000 1.011 204 S CB -1.127 62.130 63.200 0.094 0.000 0.852 204 S HN 0.529 nan 8.310 nan 0.000 0.457 205 Y N 2.799 123.091 120.300 -0.013 0.000 2.145 205 Y HA -0.045 4.505 4.550 0.000 0.000 0.286 205 Y C 2.607 178.438 175.900 -0.115 0.000 1.145 205 Y CA 1.626 59.667 58.100 -0.097 0.000 1.148 205 Y CB -0.473 37.835 38.460 -0.253 0.000 0.981 205 Y HN 0.104 nan 8.280 nan 0.000 0.507 206 R N 0.012 120.408 120.500 -0.173 0.000 2.083 206 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 206 R C 1.930 178.112 176.300 -0.197 0.000 1.137 206 R CA 1.638 57.603 56.100 -0.224 0.000 0.951 206 R CB -0.398 29.872 30.300 -0.049 0.000 0.851 206 R HN 0.413 nan 8.270 nan 0.000 0.434 207 N N 0.637 119.271 118.700 -0.110 0.000 2.080 207 N HA -0.125 4.615 4.740 -0.000 0.000 0.189 207 N C 1.707 177.157 175.510 -0.101 0.000 1.036 207 N CA 1.548 54.552 53.050 -0.077 0.000 0.846 207 N CB -0.621 37.847 38.487 -0.031 0.000 1.015 207 N HN 0.192 nan 8.380 nan 0.000 0.423 208 A N 1.482 124.238 122.820 -0.107 0.000 1.927 208 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 208 A C 2.059 179.547 177.584 -0.159 0.000 1.185 208 A CA 1.265 53.242 52.037 -0.099 0.000 0.639 208 A CB -0.589 18.374 19.000 -0.061 0.000 0.820 208 A HN 0.179 nan 8.150 nan 0.000 0.451 209 I N -0.539 119.862 120.570 -0.281 0.000 2.439 209 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 209 I C 2.875 178.899 176.117 -0.155 0.000 1.139 209 I CA 1.206 62.343 61.300 -0.271 0.000 1.438 209 I CB -1.608 36.143 38.000 -0.415 0.000 1.085 209 I HN 0.368 nan 8.210 nan 0.000 0.427 210 A N 1.048 123.788 122.820 -0.134 0.000 1.898 210 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 210 A C 2.481 180.032 177.584 -0.055 0.000 1.181 210 A CA 1.260 53.253 52.037 -0.073 0.000 0.620 210 A CB -0.498 18.464 19.000 -0.062 0.000 0.819 210 A HN 0.294 nan 8.150 nan 0.000 0.442 211 R N -0.722 119.742 120.500 -0.059 0.000 2.081 211 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 211 R C 1.911 178.185 176.300 -0.044 0.000 1.131 211 R CA 1.161 57.236 56.100 -0.042 0.000 0.960 211 R CB -0.400 29.879 30.300 -0.035 0.000 0.856 211 R HN 0.338 nan 8.270 nan 0.000 0.436 212 L N 0.761 121.945 121.223 -0.065 0.000 2.127 212 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 212 L C 1.887 178.724 176.870 -0.056 0.000 1.089 212 L CA 1.680 56.478 54.840 -0.070 0.000 0.757 212 L CB -0.907 41.083 42.059 -0.115 0.000 0.899 212 L HN 0.168 nan 8.230 nan 0.000 0.434 213 S N -0.425 115.248 115.700 -0.045 0.000 2.515 213 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 213 S C 0.979 175.577 174.600 -0.004 0.000 0.987 213 S CA 0.150 58.342 58.200 -0.014 0.000 0.936 213 S CB 0.026 63.230 63.200 0.007 0.000 0.766 213 S HN 0.145 nan 8.310 nan 0.000 0.528 214 I N 3.390 123.953 120.570 -0.011 0.000 2.278 214 I HA 0.207 4.377 4.170 -0.000 0.000 0.296 214 I C -0.176 175.938 176.117 -0.005 0.000 1.121 214 I CA -0.255 61.042 61.300 -0.006 0.000 1.267 214 I CB -0.779 37.216 38.000 -0.009 0.000 1.447 214 I HN 0.108 nan 8.210 nan 0.000 0.509 215 L N 5.460 126.684 121.223 0.001 0.000 2.331 215 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 215 L C 0.745 177.616 176.870 0.002 0.000 1.106 215 L CA -0.501 54.340 54.840 0.001 0.000 0.824 215 L CB 0.604 42.667 42.059 0.008 0.000 1.142 215 L HN 0.439 nan 8.230 nan 0.000 0.443 216 D N 1.987 122.387 120.400 -0.000 0.000 2.363 216 D HA -0.070 4.570 4.640 -0.000 0.000 0.240 216 D C 1.002 177.304 176.300 0.004 0.000 1.236 216 D CA -0.149 53.851 54.000 0.000 0.000 0.927 216 D CB 0.959 41.758 40.800 -0.001 0.000 1.150 216 D HN 0.553 nan 8.370 nan 0.000 0.458 217 E N 0.708 120.910 120.200 0.004 0.000 2.265 217 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 217 E C 0.965 177.569 176.600 0.007 0.000 0.996 217 E CA 0.980 57.384 56.400 0.005 0.000 0.832 217 E CB 0.228 29.931 29.700 0.004 0.000 0.756 217 E HN 0.300 nan 8.360 nan 0.000 0.491 218 E N 0.902 121.106 120.200 0.006 0.000 2.114 218 E HA -0.116 4.234 4.350 -0.000 0.000 0.199 218 E C 0.284 176.890 176.600 0.010 0.000 1.008 218 E CA 0.991 57.395 56.400 0.007 0.000 0.810 218 E CB -0.231 29.473 29.700 0.006 0.000 0.739 218 E HN 0.359 nan 8.360 nan 0.000 0.456 219 N N 0.999 119.706 118.700 0.011 0.000 2.455 219 N HA 0.230 4.970 4.740 -0.000 0.000 0.280 219 N C 0.348 175.868 175.510 0.018 0.000 1.055 219 N CA -0.462 52.597 53.050 0.015 0.000 0.961 219 N CB 1.233 39.729 38.487 0.016 0.000 1.121 219 N HN 0.091 nan 8.380 nan 0.000 0.476 220 I N 0.000 120.582 120.570 0.021 0.000 2.984 220 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 220 I CA 0.000 61.313 61.300 0.021 0.000 1.566 220 I CB 0.000 38.014 38.000 0.024 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494