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 3ig7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXXTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.343 32.600 -0.428 0.000 1.302 2 E N 0.126 120.295 120.200 -0.050 0.000 2.265 2 E HA -0.114 4.240 4.350 0.005 0.000 0.196 2 E C 0.776 177.318 176.600 -0.096 0.000 0.996 2 E CA 1.600 57.965 56.400 -0.059 0.000 0.832 2 E CB -0.730 28.936 29.700 -0.057 0.000 0.756 2 E HN 0.622 nan 8.360 nan 0.000 0.491 3 N N -0.411 118.197 118.700 -0.154 0.000 2.550 3 N HA 0.047 4.790 4.740 0.005 0.000 0.186 3 N C -0.403 174.738 175.510 -0.615 0.000 1.110 3 N CA 0.378 53.204 53.050 -0.374 0.000 0.912 3 N CB -0.026 38.174 38.487 -0.478 0.000 0.968 3 N HN 0.041 nan 8.380 nan 0.000 0.448 4 F N 0.007 119.896 119.950 -0.101 0.000 2.507 4 F HA 0.391 4.921 4.527 0.005 0.000 0.327 4 F C 0.269 176.012 175.800 -0.094 0.000 1.068 4 F CA -1.062 56.882 58.000 -0.093 0.000 0.965 4 F CB 1.611 40.548 39.000 -0.105 0.000 1.192 4 F HN -0.241 nan 8.300 nan 0.000 0.476 5 Q N 2.823 122.685 119.800 0.102 0.000 2.363 5 Q HA 0.308 4.651 4.340 0.005 0.000 0.265 5 Q C -1.244 174.776 176.000 0.034 0.000 1.032 5 Q CA -0.680 55.139 55.803 0.027 0.000 0.746 5 Q CB 0.941 29.675 28.738 -0.006 0.000 1.237 5 Q HN 0.469 nan 8.270 nan 0.000 0.475 6 K N 2.203 122.594 120.400 -0.014 0.000 2.448 6 K HA 0.048 4.372 4.320 0.005 0.000 0.278 6 K C 0.100 176.717 176.600 0.029 0.000 1.009 6 K CA -0.055 56.218 56.287 -0.025 0.000 0.995 6 K CB 1.044 33.423 32.500 -0.201 0.000 0.917 6 K HN 0.462 nan 8.250 nan 0.000 0.481 7 V N 1.862 121.819 119.914 0.073 0.000 2.806 7 V HA -0.027 4.097 4.120 0.005 0.000 0.239 7 V C 0.112 176.260 176.094 0.091 0.000 1.113 7 V CA 0.888 63.217 62.300 0.047 0.000 1.137 7 V CB -0.058 31.760 31.823 -0.009 0.000 0.865 7 V HN 0.965 nan 8.190 nan 0.000 0.482 8 E N -0.436 119.856 120.200 0.153 0.000 2.388 8 E HA 0.361 4.714 4.350 0.005 0.000 0.280 8 E C -1.141 175.540 176.600 0.136 0.000 1.019 8 E CA -0.912 55.574 56.400 0.143 0.000 0.806 8 E CB 1.801 31.540 29.700 0.066 0.000 1.246 8 E HN 0.076 nan 8.360 nan 0.000 0.443 9 K N 2.182 122.573 120.400 -0.016 0.000 2.349 9 K HA 0.231 4.555 4.320 0.005 0.000 0.288 9 K C 0.275 176.770 176.600 -0.175 0.000 1.058 9 K CA -0.105 55.971 56.287 -0.353 0.000 0.953 9 K CB 0.416 32.731 32.500 -0.309 0.000 0.997 9 K HN 0.594 nan 8.250 nan 0.000 0.477 10 I N 2.434 122.905 120.570 -0.165 0.000 3.462 10 I HA 0.221 4.394 4.170 0.005 0.000 0.290 10 I C 1.043 177.116 176.117 -0.074 0.000 1.236 10 I CA 0.051 61.322 61.300 -0.049 0.000 1.418 10 I CB 0.284 38.300 38.000 0.027 0.000 1.102 10 I HN 0.820 nan 8.210 nan 0.000 0.441 11 G N 1.283 110.008 108.800 -0.124 0.000 2.320 11 G HA2 0.247 4.210 3.960 0.005 0.000 0.297 11 G HA3 0.247 4.210 3.960 0.005 0.000 0.297 11 G C -1.816 173.021 174.900 -0.105 0.000 1.344 11 G CA -0.663 44.380 45.100 -0.097 0.000 0.851 11 G HN -0.020 nan 8.290 nan 0.000 0.567 12 E N 0.143 120.296 120.200 -0.078 0.000 2.283 12 E HA 0.448 4.802 4.350 0.005 0.000 0.258 12 E C 0.781 177.349 176.600 -0.054 0.000 0.893 12 E CA -0.336 56.026 56.400 -0.064 0.000 0.798 12 E CB 1.246 30.908 29.700 -0.062 0.000 1.242 12 E HN 0.846 nan 8.360 nan 0.000 0.414 13 G N 1.693 110.478 108.800 -0.024 0.000 2.650 13 G HA2 -0.163 3.800 3.960 0.005 0.000 0.214 13 G HA3 -0.163 3.800 3.960 0.005 0.000 0.214 13 G C 0.889 175.728 174.900 -0.101 0.000 1.136 13 G CA 0.872 45.955 45.100 -0.027 0.000 0.789 13 G HN 0.751 nan 8.290 nan 0.000 0.536 14 T N -4.218 110.296 114.554 -0.067 0.000 5.334 14 T HA -0.356 3.998 4.350 0.005 0.000 0.288 14 T C 1.043 175.697 174.700 -0.077 0.000 1.733 14 T CA 1.707 63.758 62.100 -0.081 0.000 2.925 14 T CB -2.565 66.239 68.868 -0.106 0.000 1.649 14 T HN 0.545 nan 8.240 nan 0.000 1.007 15 Y N 1.114 121.368 120.300 -0.077 0.000 2.522 15 Y HA 0.513 5.066 4.550 0.005 0.000 0.277 15 Y C 1.946 177.753 175.900 -0.155 0.000 1.104 15 Y CA 0.129 58.155 58.100 -0.124 0.000 1.260 15 Y CB 1.018 39.407 38.460 -0.118 0.000 1.151 15 Y HN 0.864 nan 8.280 nan 0.000 0.539 16 G N -0.435 108.407 108.800 0.070 0.000 2.317 16 G HA2 0.269 4.233 3.960 0.005 0.000 0.293 16 G HA3 0.269 4.233 3.960 0.005 0.000 0.293 16 G C -2.205 172.706 174.900 0.018 0.000 1.287 16 G CA -0.599 44.506 45.100 0.008 0.000 0.850 16 G HN -0.095 nan 8.290 nan 0.000 0.515 17 V N -0.520 119.410 119.914 0.027 0.000 2.617 17 V HA 0.770 4.893 4.120 0.005 0.000 0.298 17 V C -0.333 175.767 176.094 0.010 0.000 1.048 17 V CA -0.532 61.763 62.300 -0.010 0.000 0.964 17 V CB 1.532 33.354 31.823 -0.002 0.000 1.004 17 V HN 0.846 nan 8.190 nan 0.000 0.466 18 V N 6.799 126.649 119.914 -0.107 0.000 2.448 18 V HA 0.501 4.625 4.120 0.005 0.000 0.295 18 V C -1.099 174.880 176.094 -0.192 0.000 1.025 18 V CA -0.523 61.758 62.300 -0.032 0.000 0.859 18 V CB 1.427 33.245 31.823 -0.008 0.000 0.988 18 V HN 0.846 nan 8.190 nan 0.000 0.431 19 Y N 2.629 122.968 120.300 0.065 0.000 2.377 19 Y HA 0.462 5.015 4.550 0.004 0.000 0.339 19 Y C 0.387 176.321 175.900 0.056 0.000 1.011 19 Y CA -0.851 57.281 58.100 0.053 0.000 1.093 19 Y CB 1.694 40.176 38.460 0.037 0.000 1.201 19 Y HN 0.525 nan 8.280 nan 0.000 0.455 20 K N 2.359 122.865 120.400 0.176 0.000 2.379 20 K HA 0.644 4.968 4.320 0.005 0.000 0.284 20 K C -0.953 175.679 176.600 0.053 0.000 1.044 20 K CA 0.046 56.360 56.287 0.044 0.000 0.974 20 K CB 0.184 32.634 32.500 -0.085 0.000 0.962 20 K HN 0.796 nan 8.250 nan 0.000 0.474 21 A N 4.218 127.042 122.820 0.007 0.000 2.587 21 A HA 0.530 4.853 4.320 0.005 0.000 0.293 21 A C -1.436 176.195 177.584 0.078 0.000 1.087 21 A CA -0.926 51.149 52.037 0.063 0.000 0.692 21 A CB 1.461 20.521 19.000 0.101 0.000 1.291 21 A HN 0.820 nan 8.150 nan 0.000 0.407 22 R N 1.389 121.953 120.500 0.107 0.000 2.445 22 R HA 0.312 4.655 4.340 0.005 0.000 0.308 22 R C -0.938 175.411 176.300 0.081 0.000 0.961 22 R CA -0.644 55.502 56.100 0.078 0.000 0.862 22 R CB 0.960 31.261 30.300 0.002 0.000 1.144 22 R HN 0.806 nan 8.270 nan 0.000 0.447 23 N N 3.633 122.341 118.700 0.014 0.000 2.420 23 N HA -0.005 4.738 4.740 0.005 0.000 0.262 23 N C 0.159 175.527 175.510 -0.237 0.000 1.144 23 N CA 0.354 53.233 53.050 -0.285 0.000 0.952 23 N CB 1.228 39.604 38.487 -0.185 0.000 1.081 23 N HN 0.634 nan 8.380 nan 0.000 0.480 24 K N 2.372 122.591 120.400 -0.301 0.000 2.152 24 K HA -0.154 4.170 4.320 0.005 0.000 0.206 24 K C 1.351 177.858 176.600 -0.156 0.000 1.048 24 K CA 1.136 57.309 56.287 -0.190 0.000 0.933 24 K CB 0.152 32.538 32.500 -0.190 0.000 0.721 24 K HN 0.399 nan 8.250 nan 0.000 0.447 25 L N -0.173 120.940 121.223 -0.184 0.000 2.189 25 L HA -0.033 4.311 4.340 0.005 0.000 0.199 25 L C 1.937 178.751 176.870 -0.092 0.000 1.074 25 L CA 1.757 56.522 54.840 -0.125 0.000 0.783 25 L CB -0.585 41.398 42.059 -0.128 0.000 0.955 25 L HN 0.061 nan 8.230 nan 0.000 0.460 26 T N -0.848 113.649 114.554 -0.095 0.000 2.777 26 T HA 0.110 4.463 4.350 0.005 0.000 0.266 26 T C 1.419 176.096 174.700 -0.037 0.000 1.040 26 T CA 1.233 63.302 62.100 -0.053 0.000 1.141 26 T CB -0.491 68.358 68.868 -0.032 0.000 0.868 26 T HN 0.546 nan 8.240 nan 0.000 0.444 27 G N 1.119 109.892 108.800 -0.046 0.000 2.176 27 G HA2 -0.215 3.748 3.960 0.005 0.000 0.232 27 G HA3 -0.215 3.748 3.960 0.005 0.000 0.232 27 G C -0.076 174.819 174.900 -0.008 0.000 0.986 27 G CA 0.020 45.103 45.100 -0.029 0.000 0.643 27 G HN 0.547 nan 8.290 nan 0.000 0.522 28 E N 0.281 120.486 120.200 0.008 0.000 2.452 28 E HA 0.360 4.713 4.350 0.005 0.000 0.261 28 E C 0.183 176.812 176.600 0.050 0.000 0.987 28 E CA -0.035 56.391 56.400 0.042 0.000 0.926 28 E CB 0.842 30.586 29.700 0.074 0.000 0.934 28 E HN 0.119 nan 8.360 nan 0.000 0.452 29 V N 5.894 125.824 119.914 0.027 0.000 2.370 29 V HA 0.261 4.384 4.120 0.005 0.000 0.279 29 V C 0.135 176.230 176.094 0.002 0.000 1.029 29 V CA -0.276 61.995 62.300 -0.048 0.000 0.870 29 V CB 0.908 32.637 31.823 -0.158 0.000 0.984 29 V HN 0.496 nan 8.190 nan 0.000 0.451 30 V N 2.644 122.581 119.914 0.039 0.000 3.156 30 V HA 1.028 5.151 4.120 0.005 0.000 0.311 30 V C -0.160 176.029 176.094 0.158 0.000 1.208 30 V CA -1.073 61.312 62.300 0.142 0.000 1.063 30 V CB 2.110 34.020 31.823 0.144 0.000 1.098 30 V HN 0.906 nan 8.190 nan 0.000 0.452 31 A N 1.890 124.863 122.820 0.254 0.000 2.273 31 A HA 0.825 5.148 4.320 0.005 0.000 0.315 31 A C -0.629 177.078 177.584 0.205 0.000 1.256 31 A CA -0.574 51.623 52.037 0.267 0.000 0.851 31 A CB 0.180 19.361 19.000 0.302 0.000 1.172 31 A HN 0.895 nan 8.150 nan 0.000 0.508 32 L N 2.768 124.075 121.223 0.139 0.000 2.275 32 L HA 0.472 4.815 4.340 0.005 0.000 0.288 32 L C 0.412 177.404 176.870 0.204 0.000 1.046 32 L CA -0.428 54.465 54.840 0.089 0.000 0.805 32 L CB 1.422 43.468 42.059 -0.022 0.000 1.193 32 L HN 0.727 nan 8.230 nan 0.000 0.426 33 K N 4.570 125.096 120.400 0.210 0.000 2.235 33 K HA 0.380 4.703 4.320 0.005 0.000 0.266 33 K C -0.888 175.770 176.600 0.097 0.000 0.980 33 K CA -0.751 55.644 56.287 0.181 0.000 0.849 33 K CB 1.130 33.767 32.500 0.229 0.000 1.098 33 K HN 0.460 nan 8.250 nan 0.000 0.445 34 K N 5.708 126.144 120.400 0.061 0.000 2.276 34 K HA 0.270 4.593 4.320 0.005 0.000 0.285 34 K C 0.268 176.741 176.600 -0.211 0.000 1.062 34 K CA -0.632 55.567 56.287 -0.148 0.000 0.918 34 K CB 0.799 33.269 32.500 -0.049 0.000 1.055 34 K HN 0.459 nan 8.250 nan 0.000 0.477 45 P HA 0.055 nan 4.420 nan 0.000 0.264 45 P C 1.032 178.354 177.300 0.037 0.000 1.179 45 P CA 0.820 63.950 63.100 0.050 0.000 0.763 45 P CB 0.654 32.381 31.700 0.044 0.000 0.806 46 S N 1.380 117.104 115.700 0.040 0.000 2.368 46 S HA -0.199 4.274 4.470 0.005 0.000 0.225 46 S C 1.984 176.587 174.600 0.005 0.000 1.030 46 S CA 2.018 60.237 58.200 0.033 0.000 0.999 46 S CB -1.093 62.127 63.200 0.033 0.000 0.844 46 S HN 0.599 nan 8.310 nan 0.000 0.459 47 T N 0.977 115.529 114.554 -0.004 0.000 2.720 47 T HA -0.004 4.349 4.350 0.005 0.000 0.268 47 T C 1.917 176.579 174.700 -0.064 0.000 1.037 47 T CA 1.853 63.937 62.100 -0.026 0.000 1.144 47 T CB -0.948 67.908 68.868 -0.020 0.000 0.864 47 T HN 0.623 nan 8.240 nan 0.000 0.444 48 A N 1.437 124.215 122.820 -0.070 0.000 1.902 48 A HA 0.046 4.369 4.320 0.005 0.000 0.217 48 A C 2.315 179.815 177.584 -0.140 0.000 1.181 48 A CA 1.259 53.203 52.037 -0.154 0.000 0.623 48 A CB -0.686 18.284 19.000 -0.050 0.000 0.818 48 A HN 0.525 nan 8.150 nan 0.000 0.443 49 I N -0.148 120.380 120.570 -0.070 0.000 2.163 49 I HA -0.207 3.966 4.170 0.005 0.000 0.243 49 I C 2.566 178.657 176.117 -0.043 0.000 1.085 49 I CA 1.571 62.840 61.300 -0.050 0.000 1.347 49 I CB -1.097 36.902 38.000 -0.002 0.000 1.044 49 I HN 0.349 nan 8.210 nan 0.000 0.408 50 R N 0.228 120.706 120.500 -0.037 0.000 2.092 50 R HA -0.135 4.209 4.340 0.005 0.000 0.231 50 R C 2.068 178.339 176.300 -0.048 0.000 1.119 50 R CA 1.134 57.216 56.100 -0.029 0.000 0.970 50 R CB -0.089 30.201 30.300 -0.018 0.000 0.864 50 R HN 0.481 nan 8.270 nan 0.000 0.440 51 E N 0.157 120.305 120.200 -0.087 0.000 2.216 51 E HA -0.102 4.252 4.350 0.005 0.000 0.192 51 E C 1.850 178.381 176.600 -0.115 0.000 0.988 51 E CA 0.488 56.825 56.400 -0.104 0.000 0.834 51 E CB 0.140 29.748 29.700 -0.153 0.000 0.772 51 E HN 0.227 nan 8.360 nan 0.000 0.479 52 I N 1.074 121.558 120.570 -0.143 0.000 2.202 52 I HA -0.201 3.972 4.170 0.005 0.000 0.242 52 I C 2.297 178.385 176.117 -0.048 0.000 1.091 52 I CA 1.105 62.338 61.300 -0.111 0.000 1.368 52 I CB -0.864 37.071 38.000 -0.107 0.000 1.058 52 I HN 0.001 nan 8.210 nan 0.000 0.410 53 S N 1.039 116.718 115.700 -0.035 0.000 2.387 53 S HA -0.148 4.325 4.470 0.005 0.000 0.230 53 S C 2.034 176.635 174.600 0.002 0.000 1.035 53 S CA 1.214 59.408 58.200 -0.011 0.000 1.014 53 S CB -0.325 62.873 63.200 -0.003 0.000 0.836 53 S HN 0.374 nan 8.310 nan 0.000 0.466 54 L N 0.828 122.052 121.223 0.003 0.000 2.275 54 L HA -0.009 4.334 4.340 0.005 0.000 0.215 54 L C 1.931 178.827 176.870 0.043 0.000 1.119 54 L CA 0.637 55.492 54.840 0.024 0.000 0.790 54 L CB -0.514 41.558 42.059 0.022 0.000 0.919 54 L HN 0.290 nan 8.230 nan 0.000 0.443 55 L N -0.333 120.914 121.223 0.040 0.000 2.201 55 L HA -0.148 4.195 4.340 0.005 0.000 0.212 55 L C 2.364 179.273 176.870 0.065 0.000 1.105 55 L CA 0.956 55.846 54.840 0.082 0.000 0.775 55 L CB -0.471 41.647 42.059 0.098 0.000 0.913 55 L HN 0.223 nan 8.230 nan 0.000 0.440 56 K N 0.273 120.691 120.400 0.029 0.000 2.360 56 K HA -0.142 4.181 4.320 0.005 0.000 0.201 56 K C 1.268 177.887 176.600 0.031 0.000 1.046 56 K CA 0.961 57.258 56.287 0.017 0.000 0.945 56 K CB -0.016 32.484 32.500 0.001 0.000 0.750 56 K HN 0.451 nan 8.250 nan 0.000 0.464 57 E N 0.451 120.678 120.200 0.044 0.000 2.481 57 E HA 0.015 4.368 4.350 0.005 0.000 0.198 57 E C -0.220 176.423 176.600 0.071 0.000 1.027 57 E CA -0.154 56.279 56.400 0.054 0.000 0.900 57 E CB 0.397 30.133 29.700 0.061 0.000 0.993 57 E HN 0.005 nan 8.360 nan 0.000 0.482 58 L N 2.293 123.558 121.223 0.069 0.000 2.466 58 L HA 0.205 4.548 4.340 0.005 0.000 0.248 58 L C -1.025 175.895 176.870 0.084 0.000 1.240 58 L CA 0.154 55.057 54.840 0.106 0.000 1.180 58 L CB -0.556 41.544 42.059 0.068 0.000 1.413 58 L HN -0.139 nan 8.230 nan 0.000 0.406 59 N N 2.122 120.843 118.700 0.034 0.000 2.426 59 N HA 0.478 5.222 4.740 0.005 0.000 0.275 59 N C -1.176 174.111 175.510 -0.371 0.000 1.019 59 N CA -0.521 52.466 53.050 -0.105 0.000 0.941 59 N CB 0.767 39.217 38.487 -0.063 0.000 1.123 59 N HN 0.511 nan 8.380 nan 0.000 0.486 60 H N 1.258 120.026 119.070 -0.503 0.000 3.079 60 H HA 0.223 4.782 4.556 0.005 0.000 0.356 60 H C -2.177 172.939 175.328 -0.354 0.000 1.221 60 H CA -1.541 54.116 56.048 -0.650 0.000 1.185 60 H CB 1.916 31.048 29.762 -1.049 0.000 1.882 60 H HN 0.309 nan 8.280 nan 0.000 0.543 61 P HA -0.089 nan 4.420 nan 0.000 0.221 61 P C -0.234 177.000 177.300 -0.110 0.000 1.145 61 P CA 1.177 64.097 63.100 -0.300 0.000 0.795 61 P CB 0.236 31.729 31.700 -0.345 0.000 0.775 62 N N -0.734 118.030 118.700 0.108 0.000 2.273 62 N HA 0.156 4.900 4.740 0.005 0.000 0.231 62 N C -0.242 175.260 175.510 -0.013 0.000 1.134 62 N CA -0.091 53.001 53.050 0.071 0.000 0.856 62 N CB 0.333 38.865 38.487 0.076 0.000 1.068 62 N HN 0.059 nan 8.380 nan 0.000 0.510 63 I N 1.259 121.809 120.570 -0.034 0.000 2.466 63 I HA 0.231 4.405 4.170 0.005 0.000 0.289 63 I C 0.063 176.165 176.117 -0.025 0.000 1.026 63 I CA -0.885 60.367 61.300 -0.081 0.000 1.078 63 I CB 1.891 39.788 38.000 -0.171 0.000 1.249 63 I HN -0.244 nan 8.210 nan 0.000 0.429 64 V N 6.149 126.066 119.914 0.005 0.000 2.509 64 V HA -0.083 4.040 4.120 0.005 0.000 0.297 64 V C 1.012 177.209 176.094 0.172 0.000 1.014 64 V CA -0.007 62.322 62.300 0.049 0.000 1.127 64 V CB -0.158 31.649 31.823 -0.027 0.000 0.925 64 V HN 0.669 nan 8.190 nan 0.000 0.480 65 K N 4.591 125.077 120.400 0.143 0.000 2.419 65 K HA 0.092 4.415 4.320 0.005 0.000 0.282 65 K C -0.365 176.368 176.600 0.221 0.000 1.056 65 K CA -0.535 55.835 56.287 0.139 0.000 1.035 65 K CB 0.233 32.779 32.500 0.077 0.000 0.921 65 K HN 0.534 nan 8.250 nan 0.000 0.472 66 L N 6.815 128.119 121.223 0.134 0.000 2.283 66 L HA 0.132 4.475 4.340 0.005 0.000 0.287 66 L C 0.345 177.152 176.870 -0.106 0.000 1.073 66 L CA 0.359 55.118 54.840 -0.134 0.000 0.822 66 L CB 0.554 42.521 42.059 -0.154 0.000 1.186 66 L HN 0.824 nan 8.230 nan 0.000 0.436 67 L N 3.092 124.244 121.223 -0.120 0.000 2.068 67 L HA 0.190 4.533 4.340 0.005 0.000 0.204 67 L C 0.307 177.151 176.870 -0.043 0.000 1.076 67 L CA 0.758 55.575 54.840 -0.038 0.000 0.753 67 L CB -0.033 42.035 42.059 0.014 0.000 0.910 67 L HN 0.648 nan 8.230 nan 0.000 0.439 68 D N -1.934 118.414 120.400 -0.087 0.000 2.623 68 D HA 0.335 4.978 4.640 0.005 0.000 0.241 68 D C -1.454 174.795 176.300 -0.086 0.000 1.241 68 D CA -0.212 53.761 54.000 -0.045 0.000 0.788 68 D CB 3.538 44.355 40.800 0.030 0.000 1.413 68 D HN -0.379 nan 8.370 nan 0.000 0.429 69 V N 2.407 122.300 119.914 -0.034 0.000 2.376 69 V HA 0.486 4.609 4.120 0.005 0.000 0.287 69 V C 0.028 176.156 176.094 0.058 0.000 1.015 69 V CA -0.544 61.747 62.300 -0.014 0.000 0.834 69 V CB 1.354 33.166 31.823 -0.018 0.000 1.001 69 V HN 0.354 nan 8.190 nan 0.000 0.428 70 I N 4.284 124.920 120.570 0.111 0.000 2.404 70 I HA 0.481 4.654 4.170 0.005 0.000 0.293 70 I C -0.300 175.989 176.117 0.286 0.000 0.992 70 I CA -0.424 60.983 61.300 0.178 0.000 1.149 70 I CB 1.524 39.620 38.000 0.159 0.000 1.315 70 I HN 0.656 nan 8.210 nan 0.000 0.446 71 H N 5.336 124.481 119.070 0.124 0.000 2.970 71 H HA 0.515 5.075 4.556 0.005 0.000 0.315 71 H C -1.324 174.067 175.328 0.104 0.000 0.992 71 H CA -0.477 55.636 56.048 0.110 0.000 1.363 71 H CB 1.196 30.997 29.762 0.065 0.000 1.532 71 H HN 0.746 nan 8.280 nan 0.000 0.514 72 T N 1.006 115.672 114.554 0.186 0.000 2.883 72 T HA 0.157 4.511 4.350 0.005 0.000 0.301 72 T C 0.053 174.798 174.700 0.074 0.000 1.158 72 T CA -1.137 61.005 62.100 0.071 0.000 1.007 72 T CB 1.768 70.706 68.868 0.116 0.000 1.186 72 T HN 0.610 nan 8.240 nan 0.000 0.499 73 E N 1.468 121.682 120.200 0.023 0.000 2.162 73 E HA -0.240 4.114 4.350 0.005 0.000 0.209 73 E C -0.129 176.494 176.600 0.038 0.000 1.328 73 E CA 0.531 56.947 56.400 0.027 0.000 0.712 73 E CB -1.757 27.974 29.700 0.052 0.000 1.107 73 E HN 0.616 nan 8.360 nan 0.000 0.347 74 N N 0.461 119.161 118.700 -0.001 0.000 2.782 74 N HA -0.248 4.495 4.740 0.005 0.000 0.274 74 N C -0.308 175.305 175.510 0.171 0.000 0.962 74 N CA 1.315 54.408 53.050 0.071 0.000 0.848 74 N CB -0.233 38.284 38.487 0.050 0.000 0.923 74 N HN 0.405 nan 8.380 nan 0.000 0.575 75 K N 0.456 120.962 120.400 0.176 0.000 2.259 75 K HA 0.489 4.812 4.320 0.005 0.000 0.249 75 K C -0.634 175.939 176.600 -0.044 0.000 0.942 75 K CA -0.824 55.466 56.287 0.006 0.000 0.816 75 K CB 1.647 34.119 32.500 -0.047 0.000 1.155 75 K HN -0.012 nan 8.250 nan 0.000 0.428 76 L N 3.463 124.504 121.223 -0.304 0.000 2.313 76 L HA 0.425 4.769 4.340 0.005 0.000 0.283 76 L C -1.712 174.878 176.870 -0.466 0.000 1.013 76 L CA -0.307 54.365 54.840 -0.280 0.000 0.816 76 L CB 0.748 42.645 42.059 -0.270 0.000 1.236 76 L HN 0.479 nan 8.230 nan 0.000 0.419 77 Y N 5.227 125.509 120.300 -0.029 0.000 2.341 77 Y HA 0.584 5.136 4.550 0.005 0.000 0.338 77 Y C -0.514 175.331 175.900 -0.092 0.000 0.965 77 Y CA -0.783 57.282 58.100 -0.058 0.000 1.108 77 Y CB 1.537 39.954 38.460 -0.072 0.000 1.180 77 Y HN 0.332 nan 8.280 nan 0.000 0.458 78 L N 4.583 125.818 121.223 0.021 0.000 2.296 78 L HA 0.603 4.947 4.340 0.005 0.000 0.286 78 L C -0.830 175.911 176.870 -0.215 0.000 1.023 78 L CA -1.148 53.602 54.840 -0.150 0.000 0.812 78 L CB 1.340 43.306 42.059 -0.155 0.000 1.223 78 L HN 0.344 nan 8.230 nan 0.000 0.421 79 V N 3.657 123.374 119.914 -0.328 0.000 2.328 79 V HA 0.395 4.519 4.120 0.005 0.000 0.278 79 V C -0.221 175.706 176.094 -0.279 0.000 1.021 79 V CA -0.300 61.853 62.300 -0.244 0.000 0.838 79 V CB 0.732 32.437 31.823 -0.196 0.000 0.999 79 V HN 0.390 nan 8.190 nan 0.000 0.447 80 F N 1.749 121.712 119.950 0.021 0.000 2.483 80 F HA 0.455 4.985 4.527 0.005 0.000 0.329 80 F C 0.804 176.645 175.800 0.069 0.000 1.064 80 F CA -0.867 57.160 58.000 0.046 0.000 0.986 80 F CB 1.021 40.049 39.000 0.047 0.000 1.218 80 F HN 0.547 nan 8.300 nan 0.000 0.484 81 E N 1.499 121.867 120.200 0.281 0.000 2.436 81 E HA -0.013 4.340 4.350 0.005 0.000 0.262 81 E C -1.534 175.204 176.600 0.231 0.000 1.063 81 E CA -0.195 56.328 56.400 0.205 0.000 0.944 81 E CB 0.638 30.422 29.700 0.140 0.000 0.950 81 E HN 0.501 nan 8.360 nan 0.000 0.444 82 F N 3.740 123.714 119.950 0.040 0.000 2.436 82 F HA 0.433 4.962 4.527 0.004 0.000 0.340 82 F C -1.429 174.336 175.800 -0.059 0.000 1.113 82 F CA -0.820 57.166 58.000 -0.024 0.000 1.022 82 F CB 0.788 39.746 39.000 -0.070 0.000 1.128 82 F HN 0.364 nan 8.300 nan 0.000 0.466 83 L N 5.763 126.489 121.223 -0.829 0.000 2.342 83 L HA 0.349 4.692 4.340 0.005 0.000 0.271 83 L C 0.297 176.516 176.870 -1.084 0.000 1.008 83 L CA -0.412 54.026 54.840 -0.669 0.000 0.818 83 L CB 1.837 43.699 42.059 -0.327 0.000 1.296 83 L HN 0.656 nan 8.230 nan 0.000 0.427 84 H N -0.367 118.381 119.070 -0.536 0.000 2.548 84 H HA 0.199 4.759 4.556 0.005 0.000 0.268 84 H C 0.013 175.206 175.328 -0.225 0.000 0.975 84 H CA 0.513 56.362 56.048 -0.331 0.000 1.195 84 H CB 0.421 30.157 29.762 -0.043 0.000 1.397 84 H HN 0.492 nan 8.280 nan 0.000 0.572 85 Q N 0.289 120.006 119.800 -0.138 0.000 2.534 85 Q HA 0.233 4.576 4.340 0.005 0.000 0.290 85 Q C -1.698 174.216 176.000 -0.144 0.000 0.991 85 Q CA -1.029 54.714 55.803 -0.100 0.000 0.783 85 Q CB 2.033 30.733 28.738 -0.063 0.000 1.470 85 Q HN 0.299 nan 8.270 nan 0.000 0.406 86 D N 0.208 120.552 120.400 -0.092 0.000 2.450 86 D HA 0.240 4.883 4.640 0.005 0.000 0.238 86 D C 0.242 176.526 176.300 -0.027 0.000 1.020 86 D CA -0.751 53.190 54.000 -0.099 0.000 1.010 86 D CB 0.907 41.649 40.800 -0.096 0.000 1.342 86 D HN 0.443 nan 8.370 nan 0.000 0.530 87 L N 0.194 121.392 121.223 -0.042 0.000 2.141 87 L HA 0.017 4.360 4.340 0.005 0.000 0.209 87 L C 1.939 178.868 176.870 0.099 0.000 1.094 87 L CA 1.700 56.575 54.840 0.058 0.000 0.763 87 L CB -0.760 41.292 42.059 -0.012 0.000 0.908 87 L HN 0.529 nan 8.230 nan 0.000 0.437 88 K N 0.445 120.865 120.400 0.034 0.000 2.009 88 K HA -0.199 4.124 4.320 0.005 0.000 0.210 88 K C 2.011 178.653 176.600 0.070 0.000 1.049 88 K CA 1.909 58.225 56.287 0.048 0.000 0.929 88 K CB -0.261 32.246 32.500 0.011 0.000 0.714 88 K HN 0.323 nan 8.250 nan 0.000 0.440 89 K N -0.853 119.586 120.400 0.065 0.000 2.097 89 K HA -0.136 4.187 4.320 0.005 0.000 0.206 89 K C 2.247 178.928 176.600 0.134 0.000 1.049 89 K CA 1.543 57.876 56.287 0.077 0.000 0.933 89 K CB -0.340 32.194 32.500 0.057 0.000 0.717 89 K HN 0.203 nan 8.250 nan 0.000 0.442 90 F N 1.524 121.472 119.950 -0.003 0.000 2.186 90 F HA -0.161 4.369 4.527 0.005 0.000 0.299 90 F C 2.273 178.102 175.800 0.049 0.000 1.090 90 F CA 1.147 59.153 58.000 0.010 0.000 1.307 90 F CB 0.035 39.050 39.000 0.024 0.000 1.019 90 F HN -0.073 nan 8.300 nan 0.000 0.489 91 M N 0.062 119.679 119.600 0.028 0.000 2.117 91 M HA -0.226 4.258 4.480 0.005 0.000 0.262 91 M C 1.668 177.937 176.300 -0.052 0.000 1.065 91 M CA 1.731 57.000 55.300 -0.052 0.000 1.114 91 M CB -0.555 32.074 32.600 0.048 0.000 1.361 91 M HN 0.072 nan 8.290 nan 0.000 0.408 92 D N 0.592 120.994 120.400 0.002 0.000 2.117 92 D HA -0.103 4.540 4.640 0.005 0.000 0.197 92 D C 1.899 178.194 176.300 -0.010 0.000 0.987 92 D CA 1.648 55.653 54.000 0.009 0.000 0.829 92 D CB -0.233 40.586 40.800 0.031 0.000 0.961 92 D HN 0.339 nan 8.370 nan 0.000 0.460 93 A N 0.138 122.948 122.820 -0.017 0.000 2.015 93 A HA -0.047 4.276 4.320 0.005 0.000 0.219 93 A C 2.105 179.663 177.584 -0.043 0.000 1.163 93 A CA 1.086 53.114 52.037 -0.014 0.000 0.646 93 A CB -0.068 18.939 19.000 0.012 0.000 0.806 93 A HN 0.115 nan 8.150 nan 0.000 0.448 94 S N -0.432 115.177 115.700 -0.150 0.000 2.597 94 S HA 0.378 4.851 4.470 0.005 0.000 0.224 94 S C 1.729 176.276 174.600 -0.089 0.000 0.955 94 S CA 0.326 58.441 58.200 -0.141 0.000 0.933 94 S CB 0.179 63.159 63.200 -0.366 0.000 0.788 94 S HN 0.708 nan 8.310 nan 0.000 0.488 95 A N 1.328 124.113 122.820 -0.058 0.000 1.972 95 A HA -0.038 4.285 4.320 0.005 0.000 0.219 95 A C 1.853 179.418 177.584 -0.031 0.000 1.169 95 A CA 1.187 53.201 52.037 -0.038 0.000 0.635 95 A CB -0.358 18.630 19.000 -0.020 0.000 0.810 95 A HN 0.417 nan 8.150 nan 0.000 0.446 96 L N -0.220 120.987 121.223 -0.025 0.000 2.131 96 L HA -0.051 4.293 4.340 0.005 0.000 0.206 96 L C 2.769 179.620 176.870 -0.032 0.000 1.087 96 L CA 2.468 57.294 54.840 -0.023 0.000 0.767 96 L CB -0.892 41.158 42.059 -0.015 0.000 0.917 96 L HN 0.638 nan 8.230 nan 0.000 0.441 97 T N -4.197 110.333 114.554 -0.041 0.000 3.023 97 T HA 0.454 4.807 4.350 0.005 0.000 0.249 97 T C 0.996 175.666 174.700 -0.051 0.000 1.050 97 T CA 0.288 62.358 62.100 -0.050 0.000 1.088 97 T CB 0.039 68.864 68.868 -0.072 0.000 0.946 97 T HN 0.400 nan 8.240 nan 0.000 0.480 98 G N 1.728 110.494 108.800 -0.057 0.000 2.767 98 G HA2 -0.098 3.866 3.960 0.005 0.000 0.686 98 G HA3 -0.098 3.866 3.960 0.005 0.000 0.686 98 G C -0.444 174.419 174.900 -0.061 0.000 1.213 98 G CA -0.644 44.423 45.100 -0.054 0.000 0.803 98 G HN 0.677 nan 8.290 nan 0.000 0.603 99 I N 3.375 123.905 120.570 -0.067 0.000 2.826 99 I HA 0.043 4.216 4.170 0.005 0.000 0.295 99 I C -1.235 174.888 176.117 0.010 0.000 1.213 99 I CA -0.866 60.415 61.300 -0.031 0.000 1.436 99 I CB 0.310 38.333 38.000 0.039 0.000 1.348 99 I HN 0.294 nan 8.210 nan 0.000 0.570 100 P HA -0.041 nan 4.420 nan 0.000 0.266 100 P C 0.554 177.866 177.300 0.020 0.000 1.195 100 P CA -0.261 62.841 63.100 0.003 0.000 0.768 100 P CB 0.667 32.361 31.700 -0.010 0.000 0.838 101 L N 6.342 127.583 121.223 0.031 0.000 2.013 101 L HA -0.144 4.200 4.340 0.005 0.000 0.212 101 L C -0.910 175.970 176.870 0.016 0.000 1.073 101 L CA 2.658 57.534 54.840 0.060 0.000 0.753 101 L CB -1.991 40.111 42.059 0.072 0.000 0.890 101 L HN 0.395 nan 8.230 nan 0.000 0.432 102 P HA -0.170 nan 4.420 nan 0.000 0.218 102 P C 1.810 179.056 177.300 -0.089 0.000 1.148 102 P CA 1.153 64.210 63.100 -0.072 0.000 0.822 102 P CB -0.049 31.610 31.700 -0.068 0.000 0.784 103 L N -1.141 120.025 121.223 -0.096 0.000 2.131 103 L HA 0.016 4.360 4.340 0.005 0.000 0.206 103 L C 2.160 178.882 176.870 -0.247 0.000 1.087 103 L CA 1.348 56.050 54.840 -0.231 0.000 0.767 103 L CB -1.021 40.910 42.059 -0.213 0.000 0.917 103 L HN -0.153 nan 8.230 nan 0.000 0.441 104 I N -0.357 120.201 120.570 -0.021 0.000 2.127 104 I HA -0.357 3.816 4.170 0.005 0.000 0.241 104 I C 2.533 178.750 176.117 0.168 0.000 1.075 104 I CA 1.647 63.036 61.300 0.148 0.000 1.334 104 I CB -0.410 37.743 38.000 0.254 0.000 1.040 104 I HN 0.288 nan 8.210 nan 0.000 0.405 105 K N 0.573 121.044 120.400 0.119 0.000 2.032 105 K HA -0.249 4.074 4.320 0.005 0.000 0.209 105 K C 2.373 179.071 176.600 0.163 0.000 1.048 105 K CA 2.054 58.409 56.287 0.113 0.000 0.927 105 K CB -0.164 32.234 32.500 -0.171 0.000 0.712 105 K HN 0.155 nan 8.250 nan 0.000 0.441 106 S N -0.681 115.041 115.700 0.037 0.000 2.368 106 S HA -0.140 4.333 4.470 0.005 0.000 0.224 106 S C 1.911 176.642 174.600 0.219 0.000 1.029 106 S CA 0.890 59.130 58.200 0.066 0.000 0.988 106 S CB -0.347 62.829 63.200 -0.041 0.000 0.838 106 S HN 0.383 nan 8.310 nan 0.000 0.462 107 Y N 1.175 121.535 120.300 0.101 0.000 2.163 107 Y HA 0.029 4.582 4.550 0.005 0.000 0.288 107 Y C 2.301 178.238 175.900 0.061 0.000 1.136 107 Y CA 0.478 58.623 58.100 0.075 0.000 1.147 107 Y CB -1.305 37.212 38.460 0.094 0.000 0.987 107 Y HN 0.293 nan 8.280 nan 0.000 0.509 108 L N -0.584 120.793 121.223 0.257 0.000 2.012 108 L HA -0.239 4.105 4.340 0.005 0.000 0.210 108 L C 2.301 179.216 176.870 0.076 0.000 1.073 108 L CA 1.614 56.537 54.840 0.139 0.000 0.748 108 L CB -1.304 40.795 42.059 0.067 0.000 0.891 108 L HN 0.178 nan 8.230 nan 0.000 0.431 109 F N -0.083 119.776 119.950 -0.150 0.000 2.095 109 F HA -0.310 4.220 4.527 0.005 0.000 0.298 109 F C 2.536 178.186 175.800 -0.250 0.000 1.104 109 F CA 2.000 59.704 58.000 -0.494 0.000 1.232 109 F CB -0.076 38.607 39.000 -0.527 0.000 0.987 109 F HN 0.221 nan 8.300 nan 0.000 0.475 110 Q N 0.114 119.898 119.800 -0.026 0.000 2.119 110 Q HA -0.179 4.164 4.340 0.005 0.000 0.201 110 Q C 2.283 178.208 176.000 -0.125 0.000 0.972 110 Q CA 1.725 57.486 55.803 -0.070 0.000 0.847 110 Q CB -0.231 28.545 28.738 0.064 0.000 0.903 110 Q HN 0.497 nan 8.270 nan 0.000 0.433 111 L N 0.197 121.366 121.223 -0.091 0.000 2.093 111 L HA -0.177 4.166 4.340 0.005 0.000 0.208 111 L C 2.241 179.018 176.870 -0.154 0.000 1.085 111 L CA 0.776 55.552 54.840 -0.106 0.000 0.755 111 L CB -0.383 41.639 42.059 -0.060 0.000 0.904 111 L HN 0.244 nan 8.230 nan 0.000 0.435 112 L N -0.672 120.438 121.223 -0.188 0.000 2.083 112 L HA -0.237 4.106 4.340 0.005 0.000 0.209 112 L C 2.718 179.417 176.870 -0.285 0.000 1.083 112 L CA 1.303 56.014 54.840 -0.216 0.000 0.752 112 L CB -0.469 41.455 42.059 -0.226 0.000 0.899 112 L HN 0.336 nan 8.230 nan 0.000 0.433 113 Q N -0.439 119.141 119.800 -0.368 0.000 2.079 113 Q HA -0.138 4.205 4.340 0.005 0.000 0.200 113 Q C 2.357 178.151 176.000 -0.343 0.000 0.974 113 Q CA 1.405 57.028 55.803 -0.300 0.000 0.840 113 Q CB -0.416 28.173 28.738 -0.248 0.000 0.898 113 Q HN 0.612 nan 8.270 nan 0.000 0.430 114 G N 1.025 109.599 108.800 -0.377 0.000 2.440 114 G HA2 -0.230 3.734 3.960 0.005 0.000 0.218 114 G HA3 -0.230 3.734 3.960 0.005 0.000 0.218 114 G C 1.408 176.068 174.900 -0.400 0.000 1.154 114 G CA 0.545 45.313 45.100 -0.553 0.000 0.767 114 G HN 0.161 nan 8.290 nan 0.000 0.552 115 L N 0.492 121.527 121.223 -0.313 0.000 2.072 115 L HA -0.003 4.340 4.340 0.005 0.000 0.205 115 L C 3.443 180.046 176.870 -0.445 0.000 1.079 115 L CA 0.886 55.466 54.840 -0.434 0.000 0.752 115 L CB -0.481 41.356 42.059 -0.371 0.000 0.906 115 L HN 0.319 nan 8.230 nan 0.000 0.436 116 A N 0.038 122.722 122.820 -0.226 0.000 1.948 116 A HA -0.299 4.024 4.320 0.005 0.000 0.220 116 A C 2.161 179.728 177.584 -0.028 0.000 1.177 116 A CA 1.762 53.752 52.037 -0.079 0.000 0.636 116 A CB -0.866 18.101 19.000 -0.056 0.000 0.815 116 A HN 0.410 nan 8.150 nan 0.000 0.449 117 F N 0.498 120.308 119.950 -0.233 0.000 2.031 117 F HA -0.270 4.260 4.527 0.005 0.000 0.295 117 F C 2.582 178.340 175.800 -0.071 0.000 1.133 117 F CA 2.162 60.059 58.000 -0.172 0.000 1.188 117 F CB -0.619 38.112 39.000 -0.449 0.000 0.974 117 F HN 0.319 nan 8.300 nan 0.000 0.473 118 C N 0.133 119.348 119.300 -0.142 0.000 2.429 118 C HA -0.195 4.268 4.460 0.005 0.000 0.277 118 C C 2.615 177.683 174.990 0.129 0.000 1.262 118 C CA 1.443 60.414 59.018 -0.079 0.000 1.733 118 C CB -1.955 25.845 27.740 0.099 0.000 2.010 118 C HN 0.563 nan 8.230 nan 0.000 0.483 119 H N 1.120 120.231 119.070 0.070 0.000 2.387 119 H HA -0.145 4.414 4.556 0.005 0.000 0.299 119 H C 2.500 177.844 175.328 0.027 0.000 1.099 119 H CA 1.517 57.609 56.048 0.075 0.000 1.315 119 H CB -0.069 29.740 29.762 0.078 0.000 1.380 119 H HN 0.629 nan 8.280 nan 0.000 0.513 120 S N 0.426 116.192 115.700 0.109 0.000 2.423 120 S HA -0.165 4.308 4.470 0.005 0.000 0.231 120 S C 1.337 175.884 174.600 -0.089 0.000 1.014 120 S CA 1.118 59.319 58.200 0.002 0.000 0.965 120 S CB -0.257 62.923 63.200 -0.032 0.000 0.785 120 S HN 0.494 nan 8.310 nan 0.000 0.495 121 H N 1.052 120.017 119.070 -0.174 0.000 2.526 121 H HA 0.451 5.010 4.556 0.006 0.000 0.274 121 H C 0.513 175.817 175.328 -0.040 0.000 0.999 121 H CA 0.125 56.086 56.048 -0.146 0.000 1.157 121 H CB -0.027 29.582 29.762 -0.254 0.000 1.407 121 H HN 0.335 nan 8.280 nan 0.000 0.568 122 R N -0.822 119.736 120.500 0.096 0.000 3.651 122 R HA -0.120 4.223 4.340 0.005 0.000 0.292 122 R C -1.066 175.311 176.300 0.128 0.000 1.161 122 R CA 0.357 56.508 56.100 0.086 0.000 0.787 122 R CB -2.069 28.253 30.300 0.037 0.000 1.249 122 R HN 0.051 nan 8.270 nan 0.000 0.476 123 V N 1.961 122.003 119.914 0.214 0.000 2.483 123 V HA 0.492 4.615 4.120 0.005 0.000 0.295 123 V C 0.585 176.890 176.094 0.351 0.000 1.035 123 V CA -0.642 61.811 62.300 0.254 0.000 0.896 123 V CB 1.811 33.845 31.823 0.351 0.000 0.986 123 V HN 0.120 nan 8.190 nan 0.000 0.447 124 L N 3.230 124.573 121.223 0.200 0.000 2.331 124 L HA 0.543 4.887 4.340 0.005 0.000 0.275 124 L C 1.294 178.154 176.870 -0.015 0.000 1.022 124 L CA -0.791 54.190 54.840 0.234 0.000 0.812 124 L CB 1.246 43.410 42.059 0.175 0.000 1.257 124 L HN 0.679 nan 8.230 nan 0.000 0.435 125 H N 2.455 121.509 119.070 -0.026 0.000 2.284 125 H HA -0.021 4.538 4.556 0.005 0.000 0.304 125 H C 0.854 176.097 175.328 -0.142 0.000 1.069 125 H CA 2.082 57.919 56.048 -0.352 0.000 1.327 125 H CB 0.528 30.267 29.762 -0.039 0.000 1.387 125 H HN 0.693 nan 8.280 nan 0.000 0.498 126 R N -1.186 119.446 120.500 0.219 0.000 3.606 126 R HA -0.167 4.176 4.340 0.005 0.000 0.439 126 R C -0.231 176.184 176.300 0.192 0.000 0.585 126 R CA 1.387 57.594 56.100 0.178 0.000 1.521 126 R CB -1.433 28.961 30.300 0.158 0.000 2.112 126 R HN 0.328 nan 8.270 nan 0.000 0.375 127 D N 0.568 121.209 120.400 0.401 0.000 2.908 127 D HA 0.273 4.917 4.640 0.005 0.000 0.361 127 D C -0.519 175.897 176.300 0.194 0.000 1.416 127 D CA -0.227 53.935 54.000 0.269 0.000 0.796 127 D CB 0.303 41.206 40.800 0.171 0.000 1.185 127 D HN 0.107 nan 8.370 nan 0.000 0.451 128 L N 1.579 122.800 121.223 -0.003 0.000 2.525 128 L HA 0.154 4.497 4.340 0.005 0.000 0.278 128 L C 0.688 177.412 176.870 -0.244 0.000 1.218 128 L CA 0.649 55.316 54.840 -0.289 0.000 0.878 128 L CB 0.296 42.195 42.059 -0.267 0.000 1.127 128 L HN 0.133 nan 8.230 nan 0.000 0.492 129 K N 1.776 121.965 120.400 -0.351 0.000 2.562 129 K HA 0.382 4.705 4.320 0.005 0.000 0.267 129 K C -2.843 173.515 176.600 -0.403 0.000 0.938 129 K CA -1.627 54.309 56.287 -0.585 0.000 0.840 129 K CB 1.655 33.913 32.500 -0.404 0.000 1.390 129 K HN -0.046 nan 8.250 nan 0.000 0.428 130 P HA -0.244 nan 4.420 nan 0.000 0.216 130 P C 0.918 178.136 177.300 -0.137 0.000 1.154 130 P CA 1.528 64.516 63.100 -0.187 0.000 0.865 130 P CB 0.172 31.823 31.700 -0.082 0.000 0.789 131 Q N -1.299 118.422 119.800 -0.132 0.000 2.234 131 Q HA -0.121 4.222 4.340 0.005 0.000 0.206 131 Q C 0.569 176.502 176.000 -0.112 0.000 0.980 131 Q CA 0.966 56.708 55.803 -0.102 0.000 0.869 131 Q CB -0.523 28.155 28.738 -0.100 0.000 0.912 131 Q HN 0.434 nan 8.270 nan 0.000 0.436 132 N N 0.326 118.952 118.700 -0.123 0.000 2.376 132 N HA 0.182 4.925 4.740 0.005 0.000 0.249 132 N C -0.646 174.793 175.510 -0.118 0.000 1.140 132 N CA 0.193 53.183 53.050 -0.100 0.000 0.870 132 N CB 0.620 39.088 38.487 -0.033 0.000 1.124 132 N HN 0.137 nan 8.380 nan 0.000 0.505 133 L N 1.428 122.563 121.223 -0.147 0.000 2.318 133 L HA 0.495 4.838 4.340 0.005 0.000 0.277 133 L C -0.407 176.349 176.870 -0.191 0.000 1.008 133 L CA -0.439 54.300 54.840 -0.168 0.000 0.846 133 L CB 1.391 43.343 42.059 -0.180 0.000 1.220 133 L HN -0.184 nan 8.230 nan 0.000 0.423 134 L N 4.993 126.098 121.223 -0.197 0.000 2.331 134 L HA 0.682 5.025 4.340 0.005 0.000 0.275 134 L C -0.133 176.589 176.870 -0.247 0.000 1.022 134 L CA -0.793 53.918 54.840 -0.215 0.000 0.812 134 L CB 1.978 43.911 42.059 -0.209 0.000 1.257 134 L HN 0.540 nan 8.230 nan 0.000 0.435 135 I N -0.463 119.953 120.570 -0.257 0.000 2.892 135 I HA 0.659 4.832 4.170 0.005 0.000 0.306 135 I C -1.069 174.936 176.117 -0.186 0.000 1.078 135 I CA -0.726 60.410 61.300 -0.275 0.000 1.032 135 I CB 2.238 39.999 38.000 -0.399 0.000 1.229 135 I HN 0.644 nan 8.210 nan 0.000 0.435 136 N N 0.517 119.136 118.700 -0.136 0.000 2.653 136 N HA 0.372 5.115 4.740 0.005 0.000 0.294 136 N C 0.481 175.941 175.510 -0.084 0.000 1.305 136 N CA -0.174 52.828 53.050 -0.079 0.000 0.827 136 N CB 0.708 39.174 38.487 -0.035 0.000 1.415 136 N HN 0.725 nan 8.380 nan 0.000 0.546 137 T N -3.960 110.552 114.554 -0.069 0.000 3.072 137 T HA 0.014 4.367 4.350 0.005 0.000 0.266 137 T C 0.851 175.530 174.700 -0.036 0.000 1.127 137 T CA 0.993 63.053 62.100 -0.067 0.000 1.107 137 T CB -0.252 68.573 68.868 -0.072 0.000 0.910 137 T HN 0.513 nan 8.240 nan 0.000 0.513 138 E N 0.940 121.126 120.200 -0.023 0.000 2.502 138 E HA 0.329 4.683 4.350 0.005 0.000 0.194 138 E C 1.579 178.183 176.600 0.007 0.000 1.062 138 E CA 0.623 57.018 56.400 -0.008 0.000 0.867 138 E CB -0.454 29.242 29.700 -0.007 0.000 0.888 138 E HN 0.675 nan 8.360 nan 0.000 0.510 139 G N -0.857 107.956 108.800 0.022 0.000 2.176 139 G HA2 -0.231 3.732 3.960 0.005 0.000 0.232 139 G HA3 -0.231 3.732 3.960 0.005 0.000 0.232 139 G C 0.356 175.344 174.900 0.146 0.000 0.986 139 G CA -0.002 45.146 45.100 0.079 0.000 0.643 139 G HN 0.494 nan 8.290 nan 0.000 0.522 140 A N -0.291 122.567 122.820 0.063 0.000 2.302 140 A HA 0.851 5.174 4.320 0.005 0.000 0.285 140 A C -0.033 177.519 177.584 -0.052 0.000 1.105 140 A CA 0.047 52.101 52.037 0.029 0.000 0.816 140 A CB 1.002 19.990 19.000 -0.020 0.000 1.067 140 A HN 1.362 nan 8.150 nan 0.000 0.489 141 I N 0.457 120.971 120.570 -0.093 0.000 2.582 141 I HA 0.524 4.697 4.170 0.005 0.000 0.292 141 I C -1.017 175.004 176.117 -0.160 0.000 1.066 141 I CA -0.589 60.555 61.300 -0.260 0.000 1.053 141 I CB 1.825 39.511 38.000 -0.523 0.000 1.241 141 I HN 0.719 nan 8.210 nan 0.000 0.421 142 K N 7.201 127.502 120.400 -0.165 0.000 2.422 142 K HA 0.522 4.845 4.320 0.005 0.000 0.251 142 K C -1.446 175.094 176.600 -0.101 0.000 0.933 142 K CA -0.828 55.392 56.287 -0.111 0.000 0.798 142 K CB 2.565 35.012 32.500 -0.089 0.000 1.238 142 K HN 0.476 nan 8.250 nan 0.000 0.428 143 L N 2.254 123.441 121.223 -0.061 0.000 2.410 143 L HA 0.345 4.688 4.340 0.005 0.000 0.273 143 L C 0.096 177.019 176.870 0.088 0.000 1.152 143 L CA 0.035 54.886 54.840 0.018 0.000 0.855 143 L CB 0.733 42.857 42.059 0.108 0.000 1.129 143 L HN 0.754 nan 8.230 nan 0.000 0.463 144 A N 1.651 124.540 122.820 0.115 0.000 2.479 144 A HA 0.675 4.998 4.320 0.005 0.000 0.296 144 A C -0.089 177.614 177.584 0.198 0.000 1.121 144 A CA -0.360 51.706 52.037 0.050 0.000 0.743 144 A CB 1.426 20.335 19.000 -0.152 0.000 1.323 144 A HN 0.755 nan 8.150 nan 0.000 0.415 145 D N -1.853 118.573 120.400 0.043 0.000 2.876 145 D HA -0.164 4.479 4.640 0.005 0.000 0.196 145 D C -0.106 176.170 176.300 -0.041 0.000 1.014 145 D CA 1.583 55.633 54.000 0.082 0.000 1.012 145 D CB -1.837 39.061 40.800 0.162 0.000 1.080 145 D HN 0.539 nan 8.370 nan 0.000 0.438 146 F N 0.867 120.778 119.950 -0.066 0.000 2.623 146 F HA 0.281 4.811 4.527 0.005 0.000 0.383 146 F C 1.890 177.626 175.800 -0.107 0.000 1.077 146 F CA 2.246 60.147 58.000 -0.165 0.000 1.268 146 F CB 0.411 39.466 39.000 0.091 0.000 1.053 146 F HN 0.236 nan 8.300 nan 0.000 0.571 147 G N 4.866 113.073 108.800 -0.988 0.000 2.302 147 G HA2 -0.356 3.607 3.960 0.005 0.000 0.263 147 G HA3 -0.356 3.607 3.960 0.005 0.000 0.263 147 G C 1.021 175.774 174.900 -0.245 0.000 0.995 147 G CA 0.593 45.452 45.100 -0.401 0.000 0.622 147 G HN 0.675 nan 8.290 nan 0.000 0.538 148 L N 0.219 121.328 121.223 -0.192 0.000 2.465 148 L HA 0.226 4.569 4.340 0.005 0.000 0.224 148 L C 3.070 179.913 176.870 -0.045 0.000 1.145 148 L CA 1.152 55.895 54.840 -0.162 0.000 0.834 148 L CB -0.481 41.558 42.059 -0.033 0.000 0.944 148 L HN 0.432 nan 8.230 nan 0.000 0.451 149 A N 0.445 123.257 122.820 -0.015 0.000 1.970 149 A HA -0.148 4.175 4.320 0.005 0.000 0.216 149 A C 2.451 180.051 177.584 0.027 0.000 1.170 149 A CA 0.931 53.032 52.037 0.105 0.000 0.645 149 A CB -0.317 18.726 19.000 0.072 0.000 0.816 149 A HN 0.339 nan 8.150 nan 0.000 0.447 150 R N -0.152 120.308 120.500 -0.066 0.000 2.075 150 R HA -0.017 4.326 4.340 0.005 0.000 0.232 150 R C 2.206 178.424 176.300 -0.137 0.000 1.126 150 R CA 1.431 57.486 56.100 -0.076 0.000 0.963 150 R CB -0.390 29.859 30.300 -0.086 0.000 0.858 150 R HN 0.374 nan 8.270 nan 0.000 0.435 151 A N 0.135 122.786 122.820 -0.283 0.000 1.902 151 A HA 0.023 4.346 4.320 0.005 0.000 0.217 151 A C 0.556 177.799 177.584 -0.567 0.000 1.181 151 A CA 0.982 52.689 52.037 -0.550 0.000 0.623 151 A CB -0.213 18.219 19.000 -0.946 0.000 0.818 151 A HN 0.295 nan 8.150 nan 0.000 0.443 166 L N 3.148 124.356 121.223 -0.025 0.000 2.585 166 L HA 0.257 4.600 4.340 0.005 0.000 0.226 166 L C 1.655 178.648 176.870 0.205 0.000 1.113 166 L CA -0.326 54.570 54.840 0.093 0.000 0.876 166 L CB -0.060 42.046 42.059 0.078 0.000 1.072 166 L HN 0.613 nan 8.230 nan 0.000 0.468 167 W N -0.080 121.169 121.300 -0.086 0.000 2.387 167 W HA -0.165 4.498 4.660 0.006 0.000 0.272 167 W C 1.541 177.789 176.519 -0.451 0.000 1.224 167 W CA 0.584 57.729 57.345 -0.333 0.000 1.210 167 W CB -0.934 28.146 29.460 -0.633 0.000 1.125 167 W HN 0.243 nan 8.180 nan 0.000 0.572 168 Y N -1.053 119.472 120.300 0.375 0.000 2.507 168 Y HA 0.291 4.843 4.550 0.005 0.000 0.254 168 Y C 1.145 177.260 175.900 0.359 0.000 1.171 168 Y CA -0.737 57.574 58.100 0.351 0.000 1.238 168 Y CB -0.488 38.110 38.460 0.230 0.000 1.148 168 Y HN -0.365 nan 8.280 nan 0.000 0.525 169 R N 1.841 122.522 120.500 0.302 0.000 2.442 169 R HA 0.478 4.822 4.340 0.005 0.000 0.291 169 R C 0.257 176.500 176.300 -0.095 0.000 1.069 169 R CA -0.107 56.059 56.100 0.111 0.000 1.022 169 R CB 0.386 30.697 30.300 0.018 0.000 0.976 169 R HN 0.268 nan 8.270 nan 0.000 0.443 170 A N 6.188 128.829 122.820 -0.298 0.000 2.425 170 A HA 0.209 4.533 4.320 0.005 0.000 0.242 170 A C -1.563 175.624 177.584 -0.661 0.000 1.077 170 A CA -1.236 50.259 52.037 -0.903 0.000 0.781 170 A CB 0.120 18.859 19.000 -0.436 0.000 1.020 170 A HN 0.696 nan 8.150 nan 0.000 0.494 171 P HA -0.185 nan 4.420 nan 0.000 0.218 171 P C 1.075 178.441 177.300 0.110 0.000 1.149 171 P CA 1.514 64.483 63.100 -0.219 0.000 0.817 171 P CB 0.026 31.727 31.700 0.002 0.000 0.785 172 E N 0.601 120.912 120.200 0.185 0.000 2.153 172 E HA -0.141 4.212 4.350 0.005 0.000 0.194 172 E C 2.101 178.771 176.600 0.117 0.000 0.988 172 E CA 0.985 57.575 56.400 0.318 0.000 0.811 172 E CB -1.160 28.764 29.700 0.374 0.000 0.746 172 E HN 0.290 nan 8.360 nan 0.000 0.466 173 I N 1.090 121.630 120.570 -0.050 0.000 2.202 173 I HA -0.242 3.931 4.170 0.005 0.000 0.242 173 I C 2.694 178.786 176.117 -0.042 0.000 1.091 173 I CA 0.923 62.154 61.300 -0.115 0.000 1.368 173 I CB -0.277 37.532 38.000 -0.320 0.000 1.058 173 I HN 0.027 nan 8.210 nan 0.000 0.410 174 L N 0.265 121.452 121.223 -0.060 0.000 2.131 174 L HA -0.185 4.158 4.340 0.005 0.000 0.210 174 L C 2.190 179.070 176.870 0.016 0.000 1.092 174 L CA 1.130 55.942 54.840 -0.047 0.000 0.759 174 L CB -0.425 41.574 42.059 -0.100 0.000 0.903 174 L HN 0.284 nan 8.230 nan 0.000 0.435 175 L N -0.273 120.994 121.223 0.073 0.000 2.599 175 L HA 0.116 4.459 4.340 0.005 0.000 0.230 175 L C 1.388 178.313 176.870 0.092 0.000 1.141 175 L CA 0.526 55.439 54.840 0.122 0.000 0.877 175 L CB -0.443 41.705 42.059 0.149 0.000 1.009 175 L HN 0.494 nan 8.230 nan 0.000 0.447 176 G N -0.576 108.266 108.800 0.070 0.000 2.141 176 G HA2 -0.305 3.659 3.960 0.005 0.000 0.242 176 G HA3 -0.305 3.659 3.960 0.005 0.000 0.242 176 G C 0.337 175.277 174.900 0.068 0.000 0.982 176 G CA -0.012 45.122 45.100 0.058 0.000 0.662 176 G HN 0.354 nan 8.290 nan 0.000 0.527 177 C N 1.135 120.503 119.300 0.114 0.000 2.633 177 C HA 0.525 4.988 4.460 0.005 0.000 0.415 177 C C 2.018 177.079 174.990 0.120 0.000 1.393 177 C CA 0.239 59.338 59.018 0.136 0.000 1.700 177 C CB 0.307 28.177 27.740 0.217 0.000 2.541 177 C HN 0.413 nan 8.230 nan 0.000 0.603 178 K N 3.758 124.116 120.400 -0.070 0.000 2.186 178 K HA 0.024 4.347 4.320 0.005 0.000 0.202 178 K C 0.266 176.579 176.600 -0.480 0.000 1.052 178 K CA 1.529 57.613 56.287 -0.337 0.000 0.965 178 K CB -0.123 31.975 32.500 -0.669 0.000 0.746 178 K HN 0.868 nan 8.250 nan 0.000 0.457 179 Y N 1.431 121.706 120.300 -0.041 0.000 2.724 179 Y HA 0.125 4.679 4.550 0.006 0.000 0.370 179 Y C -0.154 175.698 175.900 -0.081 0.000 0.978 179 Y CA -1.519 56.501 58.100 -0.133 0.000 1.443 179 Y CB -0.417 38.011 38.460 -0.054 0.000 1.386 179 Y HN -0.037 nan 8.280 nan 0.000 0.557 180 Y N -0.856 119.525 120.300 0.135 0.000 2.394 180 Y HA 0.374 4.927 4.550 0.006 0.000 0.351 180 Y C 0.765 176.720 175.900 0.092 0.000 1.272 180 Y CA -0.963 57.204 58.100 0.110 0.000 1.508 180 Y CB 0.197 38.705 38.460 0.079 0.000 1.369 180 Y HN 0.187 nan 8.280 nan 0.000 0.639 181 S N -0.950 114.916 115.700 0.277 0.000 2.776 181 S HA 0.291 4.764 4.470 0.005 0.000 0.306 181 S C 1.013 175.676 174.600 0.105 0.000 1.114 181 S CA -0.217 58.066 58.200 0.138 0.000 0.973 181 S CB 0.715 63.968 63.200 0.089 0.000 1.250 181 S HN 0.914 nan 8.310 nan 0.000 0.549 182 T N -1.744 112.772 114.554 -0.063 0.000 3.007 182 T HA 0.052 4.405 4.350 0.005 0.000 0.270 182 T C 1.870 176.478 174.700 -0.155 0.000 1.107 182 T CA 0.937 62.833 62.100 -0.339 0.000 1.118 182 T CB -0.976 67.361 68.868 -0.885 0.000 0.889 182 T HN 0.904 nan 8.240 nan 0.000 0.506 183 A N 1.911 124.736 122.820 0.007 0.000 2.070 183 A HA 0.063 4.386 4.320 0.005 0.000 0.220 183 A C 2.644 180.329 177.584 0.169 0.000 1.159 183 A CA 1.509 53.608 52.037 0.103 0.000 0.656 183 A CB -1.067 17.992 19.000 0.099 0.000 0.800 183 A HN 0.769 nan 8.150 nan 0.000 0.453 184 V N -2.034 117.972 119.914 0.153 0.000 2.515 184 V HA -0.200 3.924 4.120 0.005 0.000 0.250 184 V C 1.636 177.872 176.094 0.236 0.000 1.058 184 V CA 2.356 64.742 62.300 0.144 0.000 1.064 184 V CB -0.763 31.069 31.823 0.015 0.000 0.675 184 V HN 0.407 nan 8.190 nan 0.000 0.461 185 D N 0.553 121.109 120.400 0.259 0.000 2.183 185 D HA -0.035 4.609 4.640 0.005 0.000 0.203 185 D C 2.226 178.695 176.300 0.283 0.000 0.969 185 D CA 1.281 55.462 54.000 0.301 0.000 0.842 185 D CB -0.066 40.998 40.800 0.441 0.000 0.957 185 D HN 0.415 nan 8.370 nan 0.000 0.484 186 I N 0.604 121.347 120.570 0.289 0.000 2.179 186 I HA -0.220 3.953 4.170 0.005 0.000 0.242 186 I C 2.412 178.675 176.117 0.242 0.000 1.088 186 I CA 0.771 62.212 61.300 0.234 0.000 1.357 186 I CB -1.175 36.950 38.000 0.209 0.000 1.051 186 I HN 0.271 nan 8.210 nan 0.000 0.409 187 W N 2.160 123.524 121.300 0.107 0.000 2.302 187 W HA -0.294 4.368 4.660 0.005 0.000 0.320 187 W C 2.608 179.221 176.519 0.156 0.000 1.241 187 W CA 2.270 59.680 57.345 0.109 0.000 1.264 187 W CB -0.408 29.105 29.460 0.087 0.000 1.154 187 W HN 0.124 nan 8.180 nan 0.000 0.483 188 S N 1.182 117.148 115.700 0.442 0.000 2.359 188 S HA -0.256 4.218 4.470 0.005 0.000 0.224 188 S C 1.697 176.430 174.600 0.222 0.000 1.035 188 S CA 1.704 60.127 58.200 0.372 0.000 1.018 188 S CB -0.954 62.425 63.200 0.297 0.000 0.876 188 S HN 0.278 nan 8.310 nan 0.000 0.448 189 L N 1.970 123.287 121.223 0.157 0.000 2.141 189 L HA 0.088 4.432 4.340 0.005 0.000 0.209 189 L C 2.220 179.172 176.870 0.136 0.000 1.094 189 L CA 1.685 56.594 54.840 0.116 0.000 0.763 189 L CB -1.203 40.910 42.059 0.090 0.000 0.908 189 L HN 0.303 nan 8.230 nan 0.000 0.437 190 G N -1.317 107.532 108.800 0.082 0.000 2.418 190 G HA2 -0.263 3.701 3.960 0.005 0.000 0.217 190 G HA3 -0.263 3.701 3.960 0.005 0.000 0.217 190 G C 1.588 176.479 174.900 -0.015 0.000 1.158 190 G CA 0.953 46.084 45.100 0.051 0.000 0.771 190 G HN 0.516 nan 8.290 nan 0.000 0.545 191 C N 0.390 119.648 119.300 -0.069 0.000 2.425 191 C HA 0.036 4.499 4.460 0.005 0.000 0.277 191 C C 2.831 177.902 174.990 0.135 0.000 1.280 191 C CA 0.436 59.434 59.018 -0.034 0.000 1.744 191 C CB -0.954 26.852 27.740 0.110 0.000 1.989 191 C HN 0.472 nan 8.230 nan 0.000 0.491 192 I N -0.019 120.694 120.570 0.238 0.000 2.252 192 I HA -0.200 3.973 4.170 0.005 0.000 0.245 192 I C 2.390 178.646 176.117 0.232 0.000 1.102 192 I CA 1.632 63.070 61.300 0.230 0.000 1.385 192 I CB -0.568 37.501 38.000 0.114 0.000 1.064 192 I HN 0.379 nan 8.210 nan 0.000 0.414 193 F N 1.911 121.887 119.950 0.042 0.000 2.095 193 F HA -0.305 4.225 4.527 0.005 0.000 0.298 193 F C 2.607 178.400 175.800 -0.012 0.000 1.104 193 F CA 1.316 59.337 58.000 0.035 0.000 1.232 193 F CB -0.013 38.992 39.000 0.008 0.000 0.987 193 F HN 0.039 nan 8.300 nan 0.000 0.475 194 A N 0.129 122.839 122.820 -0.184 0.000 1.908 194 A HA -0.299 4.024 4.320 0.005 0.000 0.218 194 A C 2.109 179.586 177.584 -0.179 0.000 1.181 194 A CA 2.033 53.873 52.037 -0.328 0.000 0.627 194 A CB -1.058 17.716 19.000 -0.376 0.000 0.818 194 A HN 0.636 nan 8.150 nan 0.000 0.445 195 E N -0.814 119.347 120.200 -0.064 0.000 2.106 195 E HA -0.154 4.200 4.350 0.005 0.000 0.192 195 E C 2.079 178.700 176.600 0.036 0.000 0.984 195 E CA 1.102 57.498 56.400 -0.008 0.000 0.806 195 E CB -0.177 29.583 29.700 0.100 0.000 0.750 195 E HN 0.672 nan 8.360 nan 0.000 0.458 196 M N -0.047 119.613 119.600 0.100 0.000 2.086 196 M HA -0.180 4.303 4.480 0.005 0.000 0.261 196 M C 2.321 178.665 176.300 0.074 0.000 1.067 196 M CA 1.157 56.535 55.300 0.131 0.000 1.116 196 M CB -0.123 32.621 32.600 0.241 0.000 1.348 196 M HN 0.089 nan 8.290 nan 0.000 0.407 197 V N 0.189 120.124 119.914 0.036 0.000 2.270 197 V HA -0.234 3.889 4.120 0.005 0.000 0.245 197 V C 2.581 178.641 176.094 -0.057 0.000 1.043 197 V CA 2.393 64.681 62.300 -0.019 0.000 1.014 197 V CB -1.124 30.626 31.823 -0.121 0.000 0.645 197 V HN 0.647 nan 8.190 nan 0.000 0.447 198 T N -2.872 111.625 114.554 -0.094 0.000 3.067 198 T HA 0.004 4.357 4.350 0.005 0.000 0.257 198 T C 1.095 175.748 174.700 -0.078 0.000 1.105 198 T CA 0.398 62.436 62.100 -0.103 0.000 1.104 198 T CB -0.131 68.643 68.868 -0.157 0.000 0.925 198 T HN 0.527 nan 8.240 nan 0.000 0.498 199 R N -0.082 120.387 120.500 -0.052 0.000 3.878 199 R HA -0.104 4.240 4.340 0.005 0.000 0.330 199 R C -0.079 176.194 176.300 -0.045 0.000 1.186 199 R CA 0.577 56.657 56.100 -0.035 0.000 0.885 199 R CB -1.941 28.338 30.300 -0.035 0.000 1.377 199 R HN 0.449 nan 8.270 nan 0.000 0.523 200 R N -0.083 120.372 120.500 -0.075 0.000 2.584 200 R HA 0.579 4.922 4.340 0.005 0.000 0.276 200 R C -0.814 175.394 176.300 -0.153 0.000 1.046 200 R CA -0.046 55.989 56.100 -0.109 0.000 0.906 200 R CB 1.861 32.074 30.300 -0.145 0.000 1.215 200 R HN 0.163 nan 8.270 nan 0.000 0.449 201 A N 2.858 125.569 122.820 -0.181 0.000 2.483 201 A HA 0.049 4.372 4.320 0.005 0.000 0.238 201 A C 0.967 178.305 177.584 -0.409 0.000 1.070 201 A CA -0.215 51.672 52.037 -0.250 0.000 0.770 201 A CB 0.333 19.127 19.000 -0.343 0.000 1.008 201 A HN 0.700 nan 8.150 nan 0.000 0.497 202 L N 1.596 122.539 121.223 -0.467 0.000 1.988 202 L HA 0.112 4.455 4.340 0.005 0.000 0.207 202 L C 0.633 177.011 176.870 -0.821 0.000 1.071 202 L CA 1.862 56.249 54.840 -0.756 0.000 0.744 202 L CB -0.466 41.008 42.059 -0.976 0.000 0.893 202 L HN 0.647 nan 8.230 nan 0.000 0.433 203 F N 0.939 120.672 119.950 -0.362 0.000 2.449 203 F HA 0.346 4.876 4.527 0.005 0.000 0.329 203 F C -1.951 173.498 175.800 -0.584 0.000 1.245 203 F CA -1.850 55.938 58.000 -0.353 0.000 1.193 203 F CB 0.424 39.330 39.000 -0.158 0.000 1.425 203 F HN 0.061 nan 8.300 nan 0.000 0.544 204 P HA 0.091 nan 4.420 nan 0.000 0.230 204 P C 0.544 177.480 177.300 -0.607 0.000 1.791 204 P CA 0.238 62.415 63.100 -1.538 0.000 1.020 204 P CB 0.148 30.979 31.700 -1.448 0.000 1.977 205 G N 2.010 110.693 108.800 -0.195 0.000 2.442 205 G HA2 0.206 4.169 3.960 0.005 0.000 0.249 205 G HA3 0.206 4.169 3.960 0.005 0.000 0.249 205 G C 0.373 175.406 174.900 0.221 0.000 1.263 205 G CA -0.431 44.688 45.100 0.033 0.000 0.846 205 G HN 0.298 nan 8.290 nan 0.000 0.555 206 D N -1.107 119.358 120.400 0.109 0.000 2.440 206 D HA 0.157 4.800 4.640 0.005 0.000 0.216 206 D C 0.674 176.999 176.300 0.041 0.000 1.150 206 D CA 0.098 54.171 54.000 0.121 0.000 0.832 206 D CB 0.218 41.080 40.800 0.104 0.000 0.992 206 D HN 0.460 nan 8.370 nan 0.000 0.502 207 S N -1.464 114.238 115.700 0.003 0.000 2.587 207 S HA 0.263 4.736 4.470 0.005 0.000 0.269 207 S C 0.470 175.021 174.600 -0.081 0.000 1.154 207 S CA -0.828 57.348 58.200 -0.040 0.000 0.824 207 S CB 1.540 64.705 63.200 -0.058 0.000 1.118 207 S HN -0.118 nan 8.310 nan 0.000 0.462 208 E N 0.041 120.182 120.200 -0.098 0.000 2.110 208 E HA -0.105 4.248 4.350 0.005 0.000 0.193 208 E C 1.486 177.940 176.600 -0.243 0.000 0.988 208 E CA 1.219 57.540 56.400 -0.132 0.000 0.804 208 E CB -0.267 29.369 29.700 -0.106 0.000 0.745 208 E HN 0.552 nan 8.360 nan 0.000 0.458 209 I N 1.865 122.260 120.570 -0.292 0.000 2.353 209 I HA -0.195 3.978 4.170 0.005 0.000 0.248 209 I C 1.877 177.621 176.117 -0.622 0.000 1.119 209 I CA 1.337 62.304 61.300 -0.555 0.000 1.417 209 I CB -0.135 37.554 38.000 -0.518 0.000 1.078 209 I HN -0.049 nan 8.210 nan 0.000 0.421 210 D N -0.713 119.491 120.400 -0.326 0.000 2.144 210 D HA -0.263 4.380 4.640 0.005 0.000 0.200 210 D C 2.146 178.324 176.300 -0.203 0.000 0.978 210 D CA 1.080 54.959 54.000 -0.203 0.000 0.833 210 D CB 0.009 40.753 40.800 -0.094 0.000 0.961 210 D HN 0.287 nan 8.370 nan 0.000 0.470 211 Q N -0.247 119.436 119.800 -0.195 0.000 2.050 211 Q HA -0.076 4.267 4.340 0.005 0.000 0.202 211 Q C 1.990 177.812 176.000 -0.297 0.000 0.980 211 Q CA 1.081 56.784 55.803 -0.166 0.000 0.840 211 Q CB -0.559 28.126 28.738 -0.089 0.000 0.898 211 Q HN 0.378 nan 8.270 nan 0.000 0.424 212 L N -0.545 120.419 121.223 -0.432 0.000 2.046 212 L HA -0.035 4.309 4.340 0.005 0.000 0.208 212 L C 1.990 178.385 176.870 -0.791 0.000 1.077 212 L CA 1.683 56.105 54.840 -0.696 0.000 0.747 212 L CB -0.453 41.116 42.059 -0.817 0.000 0.896 212 L HN 0.370 nan 8.230 nan 0.000 0.432 213 F N -1.183 118.361 119.950 -0.677 0.000 2.325 213 F HA -0.134 4.396 4.527 0.006 0.000 0.299 213 F C 2.470 177.944 175.800 -0.545 0.000 1.090 213 F CA 0.066 57.729 58.000 -0.561 0.000 1.392 213 F CB -0.103 38.734 39.000 -0.271 0.000 1.053 213 F HN 0.046 nan 8.300 nan 0.000 0.521 214 R N 0.561 120.930 120.500 -0.219 0.000 2.090 214 R HA -0.087 4.256 4.340 0.005 0.000 0.228 214 R C 2.113 178.309 176.300 -0.173 0.000 1.110 214 R CA 1.043 57.037 56.100 -0.177 0.000 0.973 214 R CB -0.243 30.009 30.300 -0.081 0.000 0.869 214 R HN 0.300 nan 8.270 nan 0.000 0.440 215 I N -0.001 120.331 120.570 -0.396 0.000 2.179 215 I HA -0.299 3.874 4.170 0.005 0.000 0.242 215 I C 1.955 178.122 176.117 0.083 0.000 1.088 215 I CA 1.603 62.572 61.300 -0.552 0.000 1.357 215 I CB -0.352 37.368 38.000 -0.468 0.000 1.051 215 I HN 0.153 nan 8.210 nan 0.000 0.409 216 F N 0.697 120.642 119.950 -0.007 0.000 2.161 216 F HA -0.216 4.315 4.527 0.006 0.000 0.300 216 F C 2.822 178.633 175.800 0.018 0.000 1.089 216 F CA 0.657 58.746 58.000 0.147 0.000 1.282 216 F CB -0.320 38.826 39.000 0.244 0.000 1.010 216 F HN -0.008 nan 8.300 nan 0.000 0.485 217 R N -0.302 120.093 120.500 -0.174 0.000 2.092 217 R HA -0.101 4.242 4.340 0.005 0.000 0.231 217 R C 2.054 178.301 176.300 -0.088 0.000 1.119 217 R CA 1.771 57.610 56.100 -0.435 0.000 0.970 217 R CB -0.458 29.401 30.300 -0.734 0.000 0.864 217 R HN 0.176 nan 8.270 nan 0.000 0.440 218 T N 0.539 115.114 114.554 0.035 0.000 2.901 218 T HA 0.093 4.446 4.350 0.005 0.000 0.252 218 T C 1.574 176.347 174.700 0.121 0.000 1.035 218 T CA 0.678 62.824 62.100 0.076 0.000 1.142 218 T CB 0.174 69.171 68.868 0.216 0.000 0.869 218 T HN 0.093 nan 8.240 nan 0.000 0.442 219 L N 0.473 121.830 121.223 0.223 0.000 2.607 219 L HA 0.382 4.725 4.340 0.005 0.000 0.228 219 L C 1.047 178.160 176.870 0.404 0.000 1.123 219 L CA -0.276 54.732 54.840 0.281 0.000 0.890 219 L CB -0.251 41.923 42.059 0.193 0.000 1.103 219 L HN 0.425 nan 8.230 nan 0.000 0.468 220 G N 0.292 109.313 108.800 0.367 0.000 2.785 220 G HA2 -0.192 3.771 3.960 0.005 0.000 0.686 220 G HA3 -0.192 3.771 3.960 0.005 0.000 0.686 220 G C -0.233 174.816 174.900 0.248 0.000 1.155 220 G CA -0.857 44.434 45.100 0.317 0.000 0.760 220 G HN -0.063 nan 8.290 nan 0.000 0.624 221 T N 5.042 119.649 114.554 0.089 0.000 2.867 221 T HA 0.423 4.776 4.350 0.005 0.000 0.297 221 T C -1.291 173.176 174.700 -0.388 0.000 0.989 221 T CA 0.366 62.229 62.100 -0.395 0.000 1.159 221 T CB 0.882 69.606 68.868 -0.239 0.000 0.928 221 T HN 0.619 nan 8.240 nan 0.000 0.538 222 P HA 0.314 nan 4.420 nan 0.000 0.272 222 P C -0.834 176.337 177.300 -0.214 0.000 1.223 222 P CA -0.362 62.426 63.100 -0.520 0.000 0.784 222 P CB 0.741 32.010 31.700 -0.718 0.000 0.923 223 D N -0.852 119.488 120.400 -0.101 0.000 2.798 223 D HA 0.160 4.803 4.640 0.005 0.000 0.308 223 D C 0.729 176.992 176.300 -0.063 0.000 1.187 223 D CA -0.575 53.376 54.000 -0.082 0.000 1.033 223 D CB 0.051 40.827 40.800 -0.039 0.000 1.445 223 D HN 0.103 nan 8.370 nan 0.000 0.550 224 E N -0.433 119.718 120.200 -0.082 0.000 2.265 224 E HA -0.052 4.301 4.350 0.005 0.000 0.196 224 E C 1.961 178.569 176.600 0.014 0.000 0.996 224 E CA 0.519 56.889 56.400 -0.051 0.000 0.832 224 E CB -0.082 29.572 29.700 -0.078 0.000 0.756 224 E HN 0.333 nan 8.360 nan 0.000 0.491 225 V N 0.657 120.584 119.914 0.022 0.000 2.270 225 V HA -0.167 3.956 4.120 0.005 0.000 0.245 225 V C 2.344 178.481 176.094 0.072 0.000 1.043 225 V CA 1.615 63.938 62.300 0.039 0.000 1.014 225 V CB -0.349 31.495 31.823 0.035 0.000 0.645 225 V HN 0.133 nan 8.190 nan 0.000 0.447 226 V N -1.984 117.992 119.914 0.104 0.000 3.354 226 V HA 0.087 4.210 4.120 0.005 0.000 0.258 226 V C 0.223 176.453 176.094 0.228 0.000 1.159 226 V CA 0.489 62.879 62.300 0.149 0.000 1.125 226 V CB 0.573 32.513 31.823 0.195 0.000 0.774 226 V HN 0.717 nan 8.190 nan 0.000 0.464 227 W N 2.687 123.983 121.300 -0.006 0.000 2.330 227 W HA 0.490 5.153 4.660 0.005 0.000 0.286 227 W C -3.164 173.332 176.519 -0.039 0.000 1.019 227 W CA -3.288 54.055 57.345 -0.004 0.000 1.485 227 W CB 0.741 30.187 29.460 -0.023 0.000 1.457 227 W HN 0.120 nan 8.180 nan 0.000 0.359 228 P HA 0.213 nan 4.420 nan 0.000 0.262 228 P C 0.905 178.250 177.300 0.074 0.000 1.199 228 P CA 2.236 65.406 63.100 0.118 0.000 0.763 228 P CB 0.654 32.418 31.700 0.107 0.000 0.790 229 G N 2.106 110.850 108.800 -0.094 0.000 2.213 229 G HA2 -0.314 3.650 3.960 0.005 0.000 0.236 229 G HA3 -0.314 3.650 3.960 0.005 0.000 0.236 229 G C 1.009 175.662 174.900 -0.412 0.000 0.991 229 G CA 0.122 45.121 45.100 -0.168 0.000 0.629 229 G HN 0.496 nan 8.290 nan 0.000 0.517 230 V N 1.971 121.475 119.914 -0.683 0.000 2.392 230 V HA -0.159 3.964 4.120 0.005 0.000 0.249 230 V C 3.041 178.599 176.094 -0.893 0.000 1.059 230 V CA 4.027 65.695 62.300 -1.052 0.000 1.051 230 V CB -0.612 30.510 31.823 -1.169 0.000 0.658 230 V HN 1.108 nan 8.190 nan 0.000 0.455 231 T N -1.983 112.024 114.554 -0.912 0.000 3.051 231 T HA -0.066 4.287 4.350 0.005 0.000 0.269 231 T C 1.402 175.767 174.700 -0.558 0.000 1.127 231 T CA 1.233 62.605 62.100 -1.214 0.000 1.107 231 T CB -0.459 67.953 68.868 -0.761 0.000 0.898 231 T HN 0.654 nan 8.240 nan 0.000 0.517 232 S N 0.704 116.193 115.700 -0.352 0.000 2.597 232 S HA 0.411 4.884 4.470 0.005 0.000 0.224 232 S C 0.610 175.145 174.600 -0.108 0.000 0.955 232 S CA -0.609 57.490 58.200 -0.169 0.000 0.933 232 S CB -0.487 62.639 63.200 -0.124 0.000 0.788 232 S HN 0.440 nan 8.310 nan 0.000 0.488 233 M N 1.896 121.417 119.600 -0.131 0.000 2.245 233 M HA 0.190 4.674 4.480 0.005 0.000 0.330 233 M C -1.643 174.674 176.300 0.028 0.000 1.098 233 M CA -1.727 53.545 55.300 -0.046 0.000 1.172 233 M CB -0.105 32.446 32.600 -0.081 0.000 1.467 233 M HN -0.101 nan 8.290 nan 0.000 0.454 234 P HA -0.143 nan 4.420 nan 0.000 0.215 234 P C 0.161 177.486 177.300 0.041 0.000 1.153 234 P CA 1.432 64.549 63.100 0.029 0.000 0.853 234 P CB 0.170 31.883 31.700 0.021 0.000 0.788 235 D N -3.195 117.248 120.400 0.072 0.000 2.402 235 D HA 0.039 4.682 4.640 0.005 0.000 0.216 235 D C 0.080 176.456 176.300 0.127 0.000 1.128 235 D CA -0.339 53.710 54.000 0.081 0.000 0.833 235 D CB -0.552 40.304 40.800 0.093 0.000 0.971 235 D HN 0.198 nan 8.370 nan 0.000 0.503 236 Y N 2.545 122.845 120.300 0.001 0.000 2.442 236 Y HA 0.098 4.652 4.550 0.006 0.000 0.330 236 Y C 0.066 175.733 175.900 -0.389 0.000 1.129 236 Y CA 0.061 58.113 58.100 -0.080 0.000 1.365 236 Y CB 0.419 38.817 38.460 -0.103 0.000 1.233 236 Y HN -0.342 nan 8.280 nan 0.000 0.529 237 K N 7.648 126.986 120.400 -1.769 0.000 2.397 237 K HA 0.265 4.588 4.320 0.005 0.000 0.253 237 K C -2.446 173.344 176.600 -1.350 0.000 0.932 237 K CA -1.863 53.678 56.287 -1.244 0.000 0.795 237 K CB 1.841 33.775 32.500 -0.944 0.000 1.159 237 K HN 0.349 nan 8.250 nan 0.000 0.424 238 P HA -0.143 nan 4.420 nan 0.000 0.222 238 P C 0.901 178.058 177.300 -0.238 0.000 1.147 238 P CA 1.100 64.066 63.100 -0.222 0.000 0.790 238 P CB 0.213 31.885 31.700 -0.047 0.000 0.780 239 S N -2.513 113.019 115.700 -0.280 0.000 2.603 239 S HA 0.036 4.509 4.470 0.005 0.000 0.220 239 S C 0.553 175.116 174.600 -0.062 0.000 0.967 239 S CA -0.270 57.842 58.200 -0.147 0.000 0.920 239 S CB -1.090 62.047 63.200 -0.105 0.000 0.773 239 S HN -0.144 nan 8.310 nan 0.000 0.529 240 F N 3.736 123.604 119.950 -0.136 0.000 2.602 240 F HA 0.329 4.859 4.527 0.006 0.000 0.367 240 F C -1.990 173.650 175.800 -0.267 0.000 1.126 240 F CA -2.627 55.328 58.000 -0.074 0.000 1.321 240 F CB -0.660 38.366 39.000 0.044 0.000 1.094 240 F HN 0.059 nan 8.300 nan 0.000 0.594 241 P HA 0.076 nan 4.420 nan 0.000 0.269 241 P C -1.059 175.817 177.300 -0.707 0.000 1.209 241 P CA -0.228 62.435 63.100 -0.730 0.000 0.776 241 P CB 0.379 31.293 31.700 -1.310 0.000 0.876 242 K N 2.346 122.395 120.400 -0.585 0.000 2.296 242 K HA 0.229 4.552 4.320 0.005 0.000 0.257 242 K C -0.499 175.916 176.600 -0.309 0.000 1.088 242 K CA -0.291 55.798 56.287 -0.331 0.000 0.980 242 K CB 0.563 32.950 32.500 -0.187 0.000 1.430 242 K HN 0.475 nan 8.250 nan 0.000 0.441 243 W N 1.281 122.558 121.300 -0.037 0.000 2.381 243 W HA 0.406 5.069 4.660 0.006 0.000 0.329 243 W C 0.451 176.983 176.519 0.021 0.000 1.157 243 W CA -1.094 56.251 57.345 -0.001 0.000 1.240 243 W CB 1.114 30.590 29.460 0.027 0.000 1.199 243 W HN 0.432 nan 8.180 nan 0.000 0.579 244 A N 3.042 126.022 122.820 0.267 0.000 2.340 244 A HA 0.418 4.741 4.320 0.005 0.000 0.268 244 A C 0.295 177.992 177.584 0.187 0.000 1.100 244 A CA -0.532 51.611 52.037 0.177 0.000 0.803 244 A CB 0.414 19.492 19.000 0.129 0.000 1.043 244 A HN 0.703 nan 8.150 nan 0.000 0.488 245 R N 0.854 121.457 120.500 0.172 0.000 2.641 245 R HA 0.203 4.547 4.340 0.005 0.000 0.269 245 R C -0.250 176.126 176.300 0.126 0.000 1.074 245 R CA -0.202 56.004 56.100 0.177 0.000 1.133 245 R CB 0.353 30.776 30.300 0.205 0.000 1.029 245 R HN 0.814 nan 8.270 nan 0.000 0.488 246 Q N 1.176 121.032 119.800 0.094 0.000 2.207 246 Q HA 0.247 4.591 4.340 0.005 0.000 0.237 246 Q C -0.758 175.280 176.000 0.064 0.000 0.998 246 Q CA -0.490 55.341 55.803 0.046 0.000 0.951 246 Q CB 1.067 29.794 28.738 -0.019 0.000 1.213 246 Q HN 0.657 nan 8.270 nan 0.000 0.499 247 D N -0.098 120.329 120.400 0.045 0.000 2.277 247 D HA 0.197 4.840 4.640 0.005 0.000 0.250 247 D C 0.638 176.980 176.300 0.070 0.000 1.032 247 D CA -0.408 53.661 54.000 0.115 0.000 0.947 247 D CB 0.798 41.656 40.800 0.097 0.000 1.159 247 D HN 0.370 nan 8.370 nan 0.000 0.460 248 F N 0.719 120.636 119.950 -0.055 0.000 2.333 248 F HA -0.202 4.329 4.527 0.006 0.000 0.300 248 F C 2.761 178.497 175.800 -0.106 0.000 1.083 248 F CA 0.905 58.845 58.000 -0.100 0.000 1.395 248 F CB 0.030 38.958 39.000 -0.121 0.000 1.056 248 F HN 0.299 nan 8.300 nan 0.000 0.529 249 S N -0.175 115.569 115.700 0.074 0.000 2.419 249 S HA -0.234 4.239 4.470 0.005 0.000 0.233 249 S C 1.902 176.475 174.600 -0.044 0.000 1.016 249 S CA 1.075 59.279 58.200 0.006 0.000 0.974 249 S CB -0.426 62.782 63.200 0.014 0.000 0.786 249 S HN 0.441 nan 8.310 nan 0.000 0.492 250 K N 0.609 120.972 120.400 -0.062 0.000 2.305 250 K HA 0.147 4.470 4.320 0.005 0.000 0.199 250 K C 1.532 178.035 176.600 -0.161 0.000 1.047 250 K CA 0.683 56.913 56.287 -0.095 0.000 0.976 250 K CB 0.052 32.505 32.500 -0.079 0.000 0.765 250 K HN 0.344 nan 8.250 nan 0.000 0.474 251 V N 0.623 120.393 119.914 -0.240 0.000 2.725 251 V HA -0.065 4.059 4.120 0.005 0.000 0.247 251 V C 1.141 177.042 176.094 -0.322 0.000 1.058 251 V CA 0.966 63.056 62.300 -0.351 0.000 1.080 251 V CB 1.069 32.533 31.823 -0.599 0.000 0.713 251 V HN 0.270 nan 8.190 nan 0.000 0.465 252 V N -3.384 116.377 119.914 -0.255 0.000 2.711 252 V HA 0.419 4.542 4.120 0.005 0.000 0.335 252 V C -1.485 174.512 176.094 -0.161 0.000 1.235 252 V CA -1.228 60.930 62.300 -0.236 0.000 1.250 252 V CB 0.301 31.947 31.823 -0.296 0.000 1.469 252 V HN 0.187 nan 8.190 nan 0.000 0.646 253 P HA -0.176 nan 4.420 nan 0.000 0.219 253 P C -0.849 176.413 177.300 -0.064 0.000 1.158 253 P CA 2.698 65.747 63.100 -0.085 0.000 0.895 253 P CB -1.254 30.400 31.700 -0.077 0.000 0.792 254 P HA -0.065 nan 4.420 nan 0.000 0.218 254 P C 0.888 178.173 177.300 -0.026 0.000 1.149 254 P CA 0.460 63.537 63.100 -0.038 0.000 0.817 254 P CB -0.230 31.448 31.700 -0.035 0.000 0.785 255 L N 2.340 123.533 121.223 -0.049 0.000 2.525 255 L HA 0.005 4.348 4.340 0.005 0.000 0.278 255 L C 0.506 177.369 176.870 -0.012 0.000 1.218 255 L CA 0.066 54.884 54.840 -0.036 0.000 0.878 255 L CB -0.351 41.621 42.059 -0.145 0.000 1.127 255 L HN -0.013 nan 8.230 nan 0.000 0.492 256 D N 1.802 122.231 120.400 0.049 0.000 2.384 256 D HA 0.026 4.669 4.640 0.005 0.000 0.244 256 D C 0.845 177.159 176.300 0.024 0.000 1.251 256 D CA -0.193 53.838 54.000 0.052 0.000 0.961 256 D CB 0.402 41.262 40.800 0.100 0.000 1.116 256 D HN 0.595 nan 8.370 nan 0.000 0.484 257 E N -0.410 119.809 120.200 0.032 0.000 2.118 257 E HA -0.224 4.129 4.350 0.005 0.000 0.195 257 E C 1.143 177.762 176.600 0.031 0.000 0.992 257 E CA 1.647 58.058 56.400 0.018 0.000 0.804 257 E CB -0.292 29.422 29.700 0.023 0.000 0.741 257 E HN 0.469 nan 8.360 nan 0.000 0.458 258 D N -0.716 119.742 120.400 0.098 0.000 2.092 258 D HA -0.131 4.512 4.640 0.005 0.000 0.193 258 D C 1.890 178.169 176.300 -0.036 0.000 0.994 258 D CA 1.619 55.732 54.000 0.188 0.000 0.828 258 D CB -0.795 40.206 40.800 0.335 0.000 0.963 258 D HN 0.394 nan 8.370 nan 0.000 0.450 259 G N 0.756 109.413 108.800 -0.238 0.000 2.440 259 G HA2 -0.277 3.687 3.960 0.005 0.000 0.218 259 G HA3 -0.277 3.687 3.960 0.005 0.000 0.218 259 G C 1.741 176.374 174.900 -0.445 0.000 1.154 259 G CA 0.438 45.031 45.100 -0.844 0.000 0.767 259 G HN 0.222 nan 8.290 nan 0.000 0.552 260 R N 0.171 120.521 120.500 -0.251 0.000 2.092 260 R HA -0.000 4.343 4.340 0.005 0.000 0.231 260 R C 2.913 179.053 176.300 -0.267 0.000 1.119 260 R CA 1.189 57.166 56.100 -0.204 0.000 0.970 260 R CB -0.452 29.794 30.300 -0.089 0.000 0.864 260 R HN 0.420 nan 8.270 nan 0.000 0.440 261 S N 1.273 116.860 115.700 -0.188 0.000 2.356 261 S HA -0.148 4.325 4.470 0.005 0.000 0.223 261 S C 1.957 176.422 174.600 -0.225 0.000 1.032 261 S CA 1.139 59.256 58.200 -0.138 0.000 1.005 261 S CB -0.172 63.070 63.200 0.070 0.000 0.867 261 S HN 0.237 nan 8.310 nan 0.000 0.449 262 L N 1.309 122.270 121.223 -0.437 0.000 2.046 262 L HA 0.048 4.391 4.340 0.005 0.000 0.208 262 L C 2.216 178.896 176.870 -0.317 0.000 1.077 262 L CA 1.858 56.327 54.840 -0.619 0.000 0.747 262 L CB -0.939 40.545 42.059 -0.958 0.000 0.896 262 L HN 0.477 nan 8.230 nan 0.000 0.432 263 L N -0.533 120.540 121.223 -0.251 0.000 2.017 263 L HA -0.186 4.157 4.340 0.005 0.000 0.208 263 L C 2.788 179.475 176.870 -0.305 0.000 1.073 263 L CA 2.174 56.910 54.840 -0.174 0.000 0.745 263 L CB -0.935 40.988 42.059 -0.226 0.000 0.894 263 L HN 0.609 nan 8.230 nan 0.000 0.432 264 S N -1.291 114.039 115.700 -0.616 0.000 2.383 264 S HA -0.285 4.189 4.470 0.005 0.000 0.229 264 S C 1.872 176.042 174.600 -0.716 0.000 1.030 264 S CA 1.455 59.111 58.200 -0.908 0.000 1.002 264 S CB -0.777 61.752 63.200 -1.118 0.000 0.829 264 S HN 0.701 nan 8.310 nan 0.000 0.467 265 Q N 0.284 119.724 119.800 -0.601 0.000 2.224 265 Q HA 0.123 4.466 4.340 0.005 0.000 0.203 265 Q C 2.182 177.946 176.000 -0.393 0.000 0.970 265 Q CA 1.274 56.673 55.803 -0.674 0.000 0.865 265 Q CB -0.335 28.269 28.738 -0.222 0.000 0.922 265 Q HN 0.658 nan 8.270 nan 0.000 0.445 266 M N -0.105 119.358 119.600 -0.228 0.000 2.492 266 M HA -0.031 4.453 4.480 0.005 0.000 0.262 266 M C 1.143 177.381 176.300 -0.104 0.000 1.090 266 M CA 0.934 56.182 55.300 -0.087 0.000 1.110 266 M CB 0.331 32.911 32.600 -0.033 0.000 1.407 266 M HN 0.114 nan 8.290 nan 0.000 0.470 267 L N -1.275 119.816 121.223 -0.220 0.000 2.818 267 L HA 0.204 4.547 4.340 0.005 0.000 0.243 267 L C -0.085 176.793 176.870 0.013 0.000 1.185 267 L CA -0.375 54.318 54.840 -0.245 0.000 0.988 267 L CB -0.504 41.362 42.059 -0.322 0.000 1.292 267 L HN 0.208 nan 8.230 nan 0.000 0.519 268 H N -1.279 117.825 119.070 0.056 0.000 2.964 268 H HA -0.042 4.517 4.556 0.006 0.000 0.328 268 H C 0.598 175.958 175.328 0.054 0.000 1.030 268 H CA 0.080 56.155 56.048 0.045 0.000 1.445 268 H CB 0.902 30.675 29.762 0.019 0.000 1.449 268 H HN 0.071 nan 8.280 nan 0.000 0.581 269 Y N 0.869 121.256 120.300 0.144 0.000 2.070 269 Y HA -0.248 4.305 4.550 0.005 0.000 0.280 269 Y C 1.573 176.925 175.900 -0.914 0.000 1.148 269 Y CA 1.056 59.000 58.100 -0.261 0.000 1.125 269 Y CB 0.140 38.562 38.460 -0.063 0.000 0.975 269 Y HN 0.656 nan 8.280 nan 0.000 0.492 270 D N 0.226 120.296 120.400 -0.551 0.000 2.401 270 D HA -0.003 4.640 4.640 0.005 0.000 0.254 270 D C -1.967 174.117 176.300 -0.361 0.000 1.192 270 D CA -1.772 51.770 54.000 -0.762 0.000 0.885 270 D CB 1.222 41.863 40.800 -0.266 0.000 1.147 270 D HN 0.014 nan 8.370 nan 0.000 0.478 271 P HA -0.106 nan 4.420 nan 0.000 0.216 271 P C 0.493 177.799 177.300 0.011 0.000 1.150 271 P CA 1.177 64.237 63.100 -0.066 0.000 0.837 271 P CB 0.209 31.926 31.700 0.029 0.000 0.786 272 N N -1.346 117.363 118.700 0.015 0.000 2.494 272 N HA -0.062 4.681 4.740 0.005 0.000 0.182 272 N C 1.298 176.830 175.510 0.036 0.000 1.076 272 N CA 0.613 53.687 53.050 0.039 0.000 0.908 272 N CB -0.075 38.443 38.487 0.052 0.000 0.967 272 N HN 0.004 nan 8.380 nan 0.000 0.449 273 K N 0.209 120.619 120.400 0.017 0.000 2.352 273 K HA 0.122 4.446 4.320 0.005 0.000 0.194 273 K C 0.405 177.116 176.600 0.185 0.000 1.038 273 K CA -0.018 56.282 56.287 0.022 0.000 1.023 273 K CB 0.267 32.686 32.500 -0.135 0.000 0.840 273 K HN 0.120 nan 8.250 nan 0.000 0.519 274 R N 1.529 122.140 120.500 0.185 0.000 2.570 274 R HA 0.079 4.422 4.340 0.005 0.000 0.277 274 R C 0.211 176.612 176.300 0.168 0.000 1.039 274 R CA -0.035 56.195 56.100 0.216 0.000 1.065 274 R CB 0.172 30.568 30.300 0.160 0.000 0.964 274 R HN 0.067 nan 8.270 nan 0.000 0.428 275 I N 2.989 123.644 120.570 0.142 0.000 2.813 275 I HA -0.068 4.105 4.170 0.005 0.000 0.287 275 I C 0.363 176.557 176.117 0.127 0.000 1.196 275 I CA 0.436 61.812 61.300 0.127 0.000 1.421 275 I CB 0.795 38.858 38.000 0.105 0.000 1.365 275 I HN 0.809 nan 8.210 nan 0.000 0.591 276 S N 5.648 121.424 115.700 0.127 0.000 2.632 276 S HA 0.400 4.873 4.470 0.005 0.000 0.267 276 S C 1.013 175.700 174.600 0.146 0.000 1.276 276 S CA -0.188 58.095 58.200 0.138 0.000 0.998 276 S CB 1.615 64.887 63.200 0.120 0.000 0.953 276 S HN 0.805 nan 8.310 nan 0.000 0.547 277 A N 1.216 124.139 122.820 0.171 0.000 1.933 277 A HA -0.050 4.273 4.320 0.005 0.000 0.218 277 A C 2.111 179.736 177.584 0.068 0.000 1.175 277 A CA 1.856 53.956 52.037 0.105 0.000 0.628 277 A CB -0.965 18.067 19.000 0.054 0.000 0.814 277 A HN 0.868 nan 8.150 nan 0.000 0.444 278 K N 0.161 120.609 120.400 0.080 0.000 2.057 278 K HA 0.020 4.343 4.320 0.005 0.000 0.207 278 K C 1.974 178.628 176.600 0.091 0.000 1.049 278 K CA 1.601 57.925 56.287 0.062 0.000 0.931 278 K CB -0.507 32.033 32.500 0.065 0.000 0.714 278 K HN 0.321 nan 8.250 nan 0.000 0.440 279 A N 0.258 123.146 122.820 0.113 0.000 1.969 279 A HA 0.028 4.351 4.320 0.005 0.000 0.218 279 A C 2.277 179.980 177.584 0.198 0.000 1.169 279 A CA 1.671 53.792 52.037 0.140 0.000 0.635 279 A CB -0.816 18.262 19.000 0.130 0.000 0.810 279 A HN 0.401 nan 8.150 nan 0.000 0.445 280 A N -0.190 122.749 122.820 0.197 0.000 1.969 280 A HA 0.026 4.350 4.320 0.005 0.000 0.218 280 A C 2.018 179.849 177.584 0.413 0.000 1.169 280 A CA 1.259 53.463 52.037 0.279 0.000 0.635 280 A CB -0.527 18.603 19.000 0.216 0.000 0.810 280 A HN 0.473 nan 8.150 nan 0.000 0.445 281 L N -1.094 120.263 121.223 0.225 0.000 2.275 281 L HA -0.111 4.233 4.340 0.005 0.000 0.215 281 L C 2.634 179.746 176.870 0.403 0.000 1.119 281 L CA 0.812 55.766 54.840 0.189 0.000 0.790 281 L CB -0.276 41.749 42.059 -0.055 0.000 0.919 281 L HN 0.421 nan 8.230 nan 0.000 0.443 282 A N -2.261 120.755 122.820 0.327 0.000 2.275 282 A HA -0.035 4.288 4.320 0.005 0.000 0.212 282 A C 0.969 178.735 177.584 0.303 0.000 1.201 282 A CA -0.141 52.062 52.037 0.276 0.000 0.843 282 A CB -0.522 18.581 19.000 0.173 0.000 0.873 282 A HN 0.301 nan 8.150 nan 0.000 0.492 283 H N 0.734 119.981 119.070 0.295 0.000 2.897 283 H HA 0.080 4.639 4.556 0.006 0.000 0.347 283 H C -1.703 173.717 175.328 0.153 0.000 1.068 283 H CA -1.033 55.128 56.048 0.189 0.000 1.426 283 H CB 1.106 30.956 29.762 0.148 0.000 1.410 283 H HN 0.004 nan 8.280 nan 0.000 0.597 284 P HA -0.186 nan 4.420 nan 0.000 0.218 284 P C 1.481 178.876 177.300 0.159 0.000 1.146 284 P CA 1.112 64.218 63.100 0.010 0.000 0.813 284 P CB -0.278 31.350 31.700 -0.120 0.000 0.778 285 F N -0.893 119.143 119.950 0.145 0.000 2.192 285 F HA -0.200 4.330 4.527 0.005 0.000 0.301 285 F C 1.348 176.950 175.800 -0.330 0.000 1.079 285 F CA 1.154 59.050 58.000 -0.173 0.000 1.303 285 F CB -0.226 38.484 39.000 -0.483 0.000 1.024 285 F HN -0.192 nan 8.300 nan 0.000 0.494 286 F N 0.145 120.157 119.950 0.103 0.000 2.773 286 F HA 0.060 4.590 4.527 0.005 0.000 0.304 286 F C 2.013 177.711 175.800 -0.171 0.000 1.129 286 F CA 0.036 57.955 58.000 -0.135 0.000 1.378 286 F CB -1.081 37.923 39.000 0.007 0.000 1.095 286 F HN -0.006 nan 8.300 nan 0.000 0.565 287 Q N 1.390 121.204 119.800 0.023 0.000 2.112 287 Q HA -0.214 4.129 4.340 0.005 0.000 0.206 287 Q C 1.049 177.008 176.000 -0.069 0.000 0.987 287 Q CA 2.061 57.857 55.803 -0.012 0.000 0.858 287 Q CB -0.358 28.374 28.738 -0.010 0.000 0.905 287 Q HN 0.431 nan 8.270 nan 0.000 0.420 288 D N -1.149 119.184 120.400 -0.112 0.000 2.722 288 D HA 0.072 4.716 4.640 0.005 0.000 0.239 288 D C -0.197 176.002 176.300 -0.169 0.000 1.249 288 D CA -0.343 53.583 54.000 -0.124 0.000 0.830 288 D CB -0.453 40.281 40.800 -0.111 0.000 1.025 288 D HN 0.063 nan 8.370 nan 0.000 0.486 289 V N 1.155 120.940 119.914 -0.215 0.000 2.843 289 V HA 0.409 4.533 4.120 0.005 0.000 0.305 289 V C 0.384 176.336 176.094 -0.236 0.000 1.065 289 V CA 0.681 62.812 62.300 -0.281 0.000 1.116 289 V CB 1.001 32.521 31.823 -0.505 0.000 0.968 289 V HN 0.658 nan 8.190 nan 0.000 0.487 290 T N 3.134 117.578 114.554 -0.185 0.000 2.778 290 T HA 0.481 4.834 4.350 0.005 0.000 0.293 290 T C -0.731 173.911 174.700 -0.097 0.000 1.144 290 T CA -0.893 61.132 62.100 -0.125 0.000 1.010 290 T CB 1.678 70.489 68.868 -0.095 0.000 1.325 290 T HN 0.643 nan 8.240 nan 0.000 0.515 291 K N 1.945 122.308 120.400 -0.062 0.000 2.540 291 K HA 0.449 4.773 4.320 0.005 0.000 0.218 291 K C -2.586 173.991 176.600 -0.038 0.000 1.017 291 K CA -1.706 54.558 56.287 -0.038 0.000 1.029 291 K CB 0.399 32.893 32.500 -0.011 0.000 1.348 291 K HN 0.432 nan 8.250 nan 0.000 0.508 292 P HA 0.001 nan 4.420 nan 0.000 0.272 292 P C -0.825 176.456 177.300 -0.032 0.000 1.240 292 P CA -0.721 62.352 63.100 -0.045 0.000 0.791 292 P CB 0.778 32.441 31.700 -0.060 0.000 0.978 293 V N -0.216 119.694 119.914 -0.008 0.000 2.427 293 V HA 0.608 4.732 4.120 0.005 0.000 0.286 293 V C -2.347 173.773 176.094 0.042 0.000 1.034 293 V CA -1.939 60.366 62.300 0.010 0.000 0.893 293 V CB 0.817 32.648 31.823 0.013 0.000 0.982 293 V HN 0.467 nan 8.190 nan 0.000 0.452 294 P HA 0.306 nan 4.420 nan 0.000 0.279 294 P C -0.821 176.583 177.300 0.173 0.000 1.252 294 P CA -0.093 63.089 63.100 0.137 0.000 0.811 294 P CB 0.476 32.133 31.700 -0.071 0.000 1.035 295 H N 2.054 121.224 119.070 0.167 0.000 3.014 295 H HA 0.371 4.930 4.556 0.006 0.000 0.266 295 H C -0.678 174.749 175.328 0.165 0.000 1.455 295 H CA -0.408 55.723 56.048 0.138 0.000 1.402 295 H CB -0.830 29.012 29.762 0.134 0.000 1.626 295 H HN 0.213 nan 8.280 nan 0.000 0.520 296 L N 2.575 123.776 121.223 -0.037 0.000 2.352 296 L HA 0.593 4.936 4.340 0.005 0.000 0.269 296 L C 0.272 177.122 176.870 -0.034 0.000 1.034 296 L CA -1.081 53.708 54.840 -0.084 0.000 0.806 296 L CB 1.526 43.516 42.059 -0.116 0.000 1.244 296 L HN 0.412 nan 8.230 nan 0.000 0.447 297 R N 1.166 121.656 120.500 -0.017 0.000 2.510 297 R HA 0.620 4.964 4.340 0.005 0.000 0.287 297 R C -1.560 174.754 176.300 0.023 0.000 1.084 297 R CA -0.263 55.841 56.100 0.007 0.000 0.934 297 R CB 1.375 31.691 30.300 0.026 0.000 1.201 297 R HN 0.503 nan 8.270 nan 0.000 0.431 298 L N 0.000 121.241 121.223 0.029 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.883 54.840 0.071 0.000 0.813 298 L CB 0.000 42.110 42.059 0.086 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502