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 3lm5_1_A DATA FIRST_RESID 18 DATA SEQUENCE ENLYFQSMEN FNNFYILTSK ELGRGKFAVV RQCISKSTGQ EYAAKFLKKR DATA SEQUENCE RRGQDCRAEI LHEIAVLELA KSCPRVINLH EVYENTSEII LILEYAAGGE DATA SEQUENCE IFSLCLPELX EMVSENDVIR LIKQILEGVY YLHQNNIVHL DLKPQNILLS DATA SEQUENCE SIYPLGDIKI VDFGMSRKIX XXXXXXXXMG TPEYLAPEIL NYDPITTATD DATA SEQUENCE MWNIGIIAYM LLTHTSPFVG EDNQETYLNI SQVNVDYSEE TFSSVSQLAT DATA SEQUENCE DFIQSLLVKN PEKRPTAEIC LSHSWLQQWD FENL 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.559 176.600 -0.068 0.000 1.382 18 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 18 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 19 N N 3.979 122.629 118.700 -0.083 0.000 2.444 19 N HA 0.310 5.052 4.740 0.004 0.000 0.271 19 N C -0.420 174.983 175.510 -0.178 0.000 1.069 19 N CA -0.248 52.762 53.050 -0.068 0.000 0.965 19 N CB 0.999 39.489 38.487 0.006 0.000 1.092 19 N HN 0.238 nan 8.380 nan 0.000 0.476 20 L N 2.392 123.556 121.223 -0.097 0.000 2.395 20 L HA 0.172 4.515 4.340 0.004 0.000 0.269 20 L C 0.326 177.199 176.870 0.005 0.000 1.133 20 L CA -0.336 54.436 54.840 -0.112 0.000 0.812 20 L CB 0.343 42.399 42.059 -0.006 0.000 1.125 20 L HN 0.635 nan 8.230 nan 0.000 0.452 21 Y N 0.862 121.088 120.300 -0.124 0.000 2.422 21 Y HA 0.222 4.775 4.550 0.004 0.000 0.291 21 Y C 0.870 176.552 175.900 -0.362 0.000 1.144 21 Y CA -0.595 57.307 58.100 -0.329 0.000 1.208 21 Y CB -0.334 37.771 38.460 -0.592 0.000 1.195 21 Y HN 0.252 nan 8.280 nan 0.000 0.535 22 F N 0.967 120.992 119.950 0.125 0.000 2.352 22 F HA 0.273 4.803 4.527 0.005 0.000 0.304 22 F C 0.955 176.752 175.800 -0.005 0.000 1.215 22 F CA -1.028 56.983 58.000 0.018 0.000 1.121 22 F CB 0.007 38.996 39.000 -0.018 0.000 1.329 22 F HN -0.185 nan 8.300 nan 0.000 0.528 23 Q N 0.423 120.290 119.800 0.112 0.000 2.432 23 Q HA 0.161 4.504 4.340 0.004 0.000 0.264 23 Q C 0.127 176.270 176.000 0.239 0.000 1.035 23 Q CA -0.129 55.712 55.803 0.064 0.000 0.908 23 Q CB 0.741 29.377 28.738 -0.170 0.000 1.280 23 Q HN 0.747 nan 8.270 nan 0.000 0.455 24 S N 0.366 116.223 115.700 0.260 0.000 2.593 24 S HA 0.064 4.536 4.470 0.004 0.000 0.269 24 S C 0.829 175.638 174.600 0.348 0.000 1.334 24 S CA -0.533 57.816 58.200 0.247 0.000 1.015 24 S CB 0.733 64.031 63.200 0.164 0.000 0.912 24 S HN 0.701 nan 8.310 nan 0.000 0.541 25 M N 1.002 120.746 119.600 0.240 0.000 2.175 25 M HA -0.001 4.482 4.480 0.004 0.000 0.264 25 M C 2.068 178.489 176.300 0.201 0.000 1.063 25 M CA 1.774 57.211 55.300 0.228 0.000 1.119 25 M CB -0.982 31.709 32.600 0.153 0.000 1.377 25 M HN 0.984 nan 8.290 nan 0.000 0.415 26 E N -0.379 119.898 120.200 0.129 0.000 2.097 26 E HA -0.280 4.073 4.350 0.004 0.000 0.196 26 E C 1.521 178.117 176.600 -0.007 0.000 1.000 26 E CA 1.686 58.118 56.400 0.054 0.000 0.804 26 E CB -0.088 29.629 29.700 0.029 0.000 0.740 26 E HN 0.531 nan 8.360 nan 0.000 0.454 27 N N 0.032 118.766 118.700 0.058 0.000 2.142 27 N HA -0.153 4.589 4.740 0.004 0.000 0.186 27 N C 1.517 177.015 175.510 -0.021 0.000 1.023 27 N CA 1.083 54.112 53.050 -0.035 0.000 0.852 27 N CB -0.641 38.027 38.487 0.302 0.000 0.998 27 N HN 0.226 nan 8.380 nan 0.000 0.424 28 F N 2.097 122.005 119.950 -0.069 0.000 2.091 28 F HA -0.155 4.374 4.527 0.003 0.000 0.299 28 F C 1.799 177.552 175.800 -0.077 0.000 1.103 28 F CA 1.472 59.241 58.000 -0.385 0.000 1.228 28 F CB -0.336 38.332 39.000 -0.553 0.000 0.984 28 F HN 0.046 nan 8.300 nan 0.000 0.477 29 N N 0.457 119.073 118.700 -0.141 0.000 2.396 29 N HA -0.132 4.610 4.740 0.004 0.000 0.180 29 N C 1.283 176.661 175.510 -0.219 0.000 1.028 29 N CA 0.817 53.754 53.050 -0.188 0.000 0.893 29 N CB -0.495 37.997 38.487 0.007 0.000 0.967 29 N HN 0.392 nan 8.380 nan 0.000 0.440 30 N N 0.219 118.743 118.700 -0.292 0.000 2.354 30 N HA -0.009 4.733 4.740 0.004 0.000 0.179 30 N C 0.946 176.245 175.510 -0.352 0.000 1.021 30 N CA 0.696 53.522 53.050 -0.374 0.000 0.887 30 N CB -0.070 38.087 38.487 -0.549 0.000 0.974 30 N HN 0.179 nan 8.380 nan 0.000 0.437 31 F N -1.069 118.754 119.950 -0.212 0.000 2.622 31 F HA 0.258 4.787 4.527 0.004 0.000 0.288 31 F C 0.162 175.562 175.800 -0.666 0.000 1.120 31 F CA -0.293 57.474 58.000 -0.388 0.000 1.423 31 F CB -0.214 38.561 39.000 -0.375 0.000 1.127 31 F HN -0.166 nan 8.300 nan 0.000 0.588 32 Y N -0.580 119.546 120.300 -0.289 0.000 2.524 32 Y HA 0.570 5.122 4.550 0.004 0.000 0.344 32 Y C -0.416 175.271 175.900 -0.354 0.000 1.012 32 Y CA -1.485 56.395 58.100 -0.366 0.000 1.068 32 Y CB 2.191 40.271 38.460 -0.634 0.000 1.249 32 Y HN -0.282 nan 8.280 nan 0.000 0.468 33 I N 2.980 123.541 120.570 -0.015 0.000 2.474 33 I HA 0.436 4.608 4.170 0.004 0.000 0.294 33 I C -1.294 174.866 176.117 0.071 0.000 1.005 33 I CA -0.687 60.612 61.300 -0.001 0.000 1.113 33 I CB 0.971 38.973 38.000 0.003 0.000 1.289 33 I HN 0.522 nan 8.210 nan 0.000 0.436 34 L N 6.075 127.362 121.223 0.107 0.000 2.395 34 L HA 0.410 4.753 4.340 0.004 0.000 0.269 34 L C 0.492 177.418 176.870 0.093 0.000 1.133 34 L CA -0.266 54.667 54.840 0.156 0.000 0.812 34 L CB 1.487 43.672 42.059 0.210 0.000 1.125 34 L HN 0.635 nan 8.230 nan 0.000 0.452 35 T N -2.612 111.993 114.554 0.085 0.000 2.936 35 T HA 0.184 4.537 4.350 0.004 0.000 0.282 35 T C 1.058 175.789 174.700 0.053 0.000 1.003 35 T CA -0.180 61.952 62.100 0.053 0.000 1.005 35 T CB 1.495 70.384 68.868 0.036 0.000 1.097 35 T HN 0.627 nan 8.240 nan 0.000 0.532 36 S N -0.801 114.923 115.700 0.039 0.000 2.547 36 S HA -0.034 4.439 4.470 0.004 0.000 0.235 36 S C 0.797 175.421 174.600 0.041 0.000 0.980 36 S CA 0.258 58.478 58.200 0.034 0.000 0.941 36 S CB -0.598 62.617 63.200 0.026 0.000 0.763 36 S HN 0.761 nan 8.310 nan 0.000 0.532 37 K N 2.471 122.904 120.400 0.056 0.000 2.220 37 K HA 0.136 4.459 4.320 0.004 0.000 0.283 37 K C -0.249 176.402 176.600 0.084 0.000 1.098 37 K CA -0.162 56.168 56.287 0.072 0.000 0.928 37 K CB 0.147 32.703 32.500 0.094 0.000 1.214 37 K HN 0.398 nan 8.250 nan 0.000 0.442 38 E N 4.483 124.721 120.200 0.062 0.000 2.299 38 E HA -0.010 4.342 4.350 0.004 0.000 0.272 38 E C 0.356 177.001 176.600 0.074 0.000 1.043 38 E CA -0.114 56.322 56.400 0.060 0.000 0.895 38 E CB 0.641 30.358 29.700 0.029 0.000 1.011 38 E HN 0.662 nan 8.360 nan 0.000 0.432 39 L N 3.402 124.682 121.223 0.095 0.000 2.298 39 L HA 0.311 4.654 4.340 0.004 0.000 0.209 39 L C 1.056 177.967 176.870 0.069 0.000 1.084 39 L CA 0.565 55.462 54.840 0.095 0.000 0.816 39 L CB 0.338 42.474 42.059 0.129 0.000 0.967 39 L HN 0.619 nan 8.230 nan 0.000 0.460 40 G N -0.403 108.437 108.800 0.066 0.000 2.632 40 G HA2 0.549 4.512 3.960 0.004 0.000 0.292 40 G HA3 0.549 4.512 3.960 0.004 0.000 0.292 40 G C -1.808 173.117 174.900 0.041 0.000 1.465 40 G CA -0.536 44.594 45.100 0.049 0.000 0.824 40 G HN -0.100 nan 8.290 nan 0.000 0.509 41 R N 0.088 120.601 120.500 0.023 0.000 2.548 41 R HA 0.657 5.000 4.340 0.004 0.000 0.280 41 R C -0.127 176.168 176.300 -0.007 0.000 1.061 41 R CA -0.284 55.820 56.100 0.005 0.000 0.915 41 R CB 1.877 32.169 30.300 -0.012 0.000 1.210 41 R HN 1.006 nan 8.270 nan 0.000 0.442 42 G N 1.264 110.056 108.800 -0.013 0.000 3.013 42 G HA2 0.226 4.188 3.960 0.004 0.000 0.278 42 G HA3 0.226 4.188 3.960 0.004 0.000 0.278 42 G C -0.161 174.664 174.900 -0.124 0.000 1.353 42 G CA -0.497 44.578 45.100 -0.041 0.000 1.043 42 G HN 0.430 nan 8.290 nan 0.000 0.523 43 K N -0.808 119.445 120.400 -0.246 0.000 2.148 43 K HA 0.030 4.352 4.320 0.004 0.000 0.204 43 K C 0.867 177.000 176.600 -0.779 0.000 1.050 43 K CA 1.178 57.114 56.287 -0.584 0.000 0.942 43 K CB -0.215 31.788 32.500 -0.828 0.000 0.724 43 K HN 0.413 nan 8.250 nan 0.000 0.446 44 F N -0.674 119.289 119.950 0.021 0.000 2.764 44 F HA 0.406 4.936 4.527 0.006 0.000 0.310 44 F C 0.185 176.007 175.800 0.037 0.000 1.124 44 F CA -0.695 57.321 58.000 0.026 0.000 1.252 44 F CB 0.699 39.714 39.000 0.025 0.000 1.010 44 F HN -0.217 nan 8.300 nan 0.000 0.518 45 A N 0.026 122.920 122.820 0.124 0.000 2.604 45 A HA 0.798 5.121 4.320 0.004 0.000 0.295 45 A C -1.876 175.756 177.584 0.081 0.000 1.067 45 A CA -0.810 51.302 52.037 0.125 0.000 0.683 45 A CB 1.771 20.850 19.000 0.132 0.000 1.281 45 A HN -0.007 nan 8.150 nan 0.000 0.407 46 V N 1.383 121.366 119.914 0.114 0.000 2.841 46 V HA 0.745 4.867 4.120 0.004 0.000 0.310 46 V C -1.442 174.766 176.094 0.190 0.000 1.090 46 V CA -0.450 61.899 62.300 0.082 0.000 0.930 46 V CB 2.077 33.884 31.823 -0.027 0.000 1.014 46 V HN 1.049 nan 8.190 nan 0.000 0.425 47 V N 6.932 126.939 119.914 0.155 0.000 2.448 47 V HA 0.683 4.806 4.120 0.004 0.000 0.295 47 V C -0.124 176.083 176.094 0.188 0.000 1.025 47 V CA -0.635 61.787 62.300 0.204 0.000 0.859 47 V CB 1.683 33.594 31.823 0.146 0.000 0.988 47 V HN 0.950 nan 8.190 nan 0.000 0.431 48 R N 2.722 123.380 120.500 0.262 0.000 2.744 48 R HA 0.459 4.801 4.340 0.004 0.000 0.279 48 R C -0.528 175.918 176.300 0.244 0.000 0.977 48 R CA -0.658 55.575 56.100 0.220 0.000 0.906 48 R CB 2.041 32.459 30.300 0.196 0.000 1.197 48 R HN 0.835 nan 8.270 nan 0.000 0.463 49 Q N 2.970 122.889 119.800 0.199 0.000 2.332 49 Q HA 0.245 4.587 4.340 0.004 0.000 0.263 49 Q C -0.914 175.171 176.000 0.142 0.000 0.979 49 Q CA -0.236 55.661 55.803 0.157 0.000 0.885 49 Q CB 0.566 29.354 28.738 0.083 0.000 1.218 49 Q HN 0.730 nan 8.270 nan 0.000 0.405 50 C N 2.532 121.915 119.300 0.139 0.000 2.971 50 C HA 0.857 5.319 4.460 0.004 0.000 0.310 50 C C -0.616 174.477 174.990 0.173 0.000 1.285 50 C CA -1.068 58.054 59.018 0.174 0.000 1.593 50 C CB 0.503 28.381 27.740 0.230 0.000 2.076 50 C HN 0.849 nan 8.230 nan 0.000 0.472 51 I N 1.774 122.464 120.570 0.200 0.000 2.582 51 I HA 0.375 4.547 4.170 0.004 0.000 0.292 51 I C 0.281 176.531 176.117 0.222 0.000 1.066 51 I CA -0.091 61.310 61.300 0.167 0.000 1.053 51 I CB 2.087 40.111 38.000 0.040 0.000 1.241 51 I HN 0.871 nan 8.210 nan 0.000 0.421 52 S N 4.526 120.356 115.700 0.217 0.000 2.533 52 S HA 0.134 4.607 4.470 0.004 0.000 0.282 52 S C 1.107 175.672 174.600 -0.059 0.000 1.304 52 S CA -0.086 58.092 58.200 -0.038 0.000 1.063 52 S CB 0.617 63.831 63.200 0.024 0.000 0.881 52 S HN 0.613 nan 8.310 nan 0.000 0.493 53 K N 2.899 123.228 120.400 -0.118 0.000 2.103 53 K HA -0.049 4.274 4.320 0.004 0.000 0.204 53 K C 2.296 178.872 176.600 -0.040 0.000 1.052 53 K CA 1.457 57.709 56.287 -0.058 0.000 0.945 53 K CB -0.248 32.222 32.500 -0.050 0.000 0.722 53 K HN 0.604 nan 8.250 nan 0.000 0.443 54 S N 0.751 116.419 115.700 -0.053 0.000 2.338 54 S HA -0.129 4.344 4.470 0.004 0.000 0.218 54 S C 2.255 176.839 174.600 -0.027 0.000 1.032 54 S CA 2.075 60.254 58.200 -0.036 0.000 0.999 54 S CB -0.480 62.687 63.200 -0.055 0.000 0.905 54 S HN 0.530 nan 8.310 nan 0.000 0.439 55 T N -2.162 112.377 114.554 -0.024 0.000 3.044 55 T HA 0.429 4.781 4.350 0.004 0.000 0.255 55 T C 1.648 176.339 174.700 -0.016 0.000 1.073 55 T CA 0.893 62.986 62.100 -0.011 0.000 1.125 55 T CB -0.075 68.798 68.868 0.009 0.000 0.908 55 T HN 0.700 nan 8.240 nan 0.000 0.480 56 G N 1.008 109.800 108.800 -0.014 0.000 2.179 56 G HA2 -0.286 3.676 3.960 0.004 0.000 0.260 56 G HA3 -0.286 3.676 3.960 0.004 0.000 0.260 56 G C -0.006 174.861 174.900 -0.055 0.000 0.977 56 G CA 0.265 45.349 45.100 -0.027 0.000 0.641 56 G HN 0.883 nan 8.290 nan 0.000 0.533 57 Q N 1.376 121.140 119.800 -0.059 0.000 2.313 57 Q HA 0.514 4.857 4.340 0.004 0.000 0.266 57 Q C 0.368 176.182 176.000 -0.311 0.000 0.989 57 Q CA 0.217 55.898 55.803 -0.204 0.000 0.890 57 Q CB 0.303 28.898 28.738 -0.238 0.000 1.200 57 Q HN 0.566 nan 8.270 nan 0.000 0.396 58 E N 2.903 122.842 120.200 -0.436 0.000 2.331 58 E HA 0.281 4.633 4.350 0.004 0.000 0.272 58 E C -0.984 175.240 176.600 -0.627 0.000 1.036 58 E CA -0.064 56.050 56.400 -0.477 0.000 0.864 58 E CB 0.684 29.954 29.700 -0.718 0.000 1.035 58 E HN 0.523 nan 8.360 nan 0.000 0.408 59 Y N -0.203 120.041 120.300 -0.093 0.000 2.669 59 Y HA 0.570 5.123 4.550 0.004 0.000 0.335 59 Y C -0.328 175.650 175.900 0.129 0.000 1.116 59 Y CA -1.268 56.863 58.100 0.051 0.000 1.081 59 Y CB 1.601 40.086 38.460 0.042 0.000 1.297 59 Y HN 0.513 nan 8.280 nan 0.000 0.484 60 A N 0.851 123.902 122.820 0.385 0.000 2.271 60 A HA 0.790 5.112 4.320 0.004 0.000 0.317 60 A C -0.858 176.830 177.584 0.172 0.000 1.245 60 A CA -0.484 51.732 52.037 0.299 0.000 0.857 60 A CB -0.076 19.088 19.000 0.274 0.000 1.175 60 A HN 0.788 nan 8.150 nan 0.000 0.512 61 A N 3.052 125.957 122.820 0.143 0.000 2.253 61 A HA 0.567 4.890 4.320 0.004 0.000 0.316 61 A C 0.067 177.650 177.584 -0.002 0.000 1.327 61 A CA -0.509 51.507 52.037 -0.035 0.000 0.917 61 A CB 0.096 19.064 19.000 -0.054 0.000 1.162 61 A HN 0.767 nan 8.150 nan 0.000 0.535 62 K N 3.155 123.498 120.400 -0.095 0.000 2.253 62 K HA 0.518 4.840 4.320 0.004 0.000 0.277 62 K C -1.588 174.958 176.600 -0.090 0.000 1.053 62 K CA -0.200 56.102 56.287 0.024 0.000 0.892 62 K CB 0.315 32.834 32.500 0.032 0.000 1.102 62 K HN 0.535 nan 8.250 nan 0.000 0.469 63 F N 5.832 125.759 119.950 -0.039 0.000 2.371 63 F HA 0.313 4.842 4.527 0.004 0.000 0.363 63 F C -0.201 175.593 175.800 -0.009 0.000 1.122 63 F CA -0.904 57.063 58.000 -0.055 0.000 1.129 63 F CB 0.801 39.762 39.000 -0.065 0.000 1.173 63 F HN 0.184 nan 8.300 nan 0.000 0.489 64 L N 5.158 126.451 121.223 0.116 0.000 2.287 64 L HA 0.397 4.740 4.340 0.004 0.000 0.287 64 L C -0.007 176.927 176.870 0.107 0.000 1.022 64 L CA -1.071 53.832 54.840 0.105 0.000 0.814 64 L CB 0.940 43.032 42.059 0.055 0.000 1.217 64 L HN 0.382 nan 8.230 nan 0.000 0.420 65 K N 2.831 123.314 120.400 0.137 0.000 2.401 65 K HA 0.078 4.400 4.320 0.004 0.000 0.278 65 K C 0.673 177.305 176.600 0.052 0.000 1.018 65 K CA 0.091 56.446 56.287 0.113 0.000 0.981 65 K CB 1.157 33.762 32.500 0.175 0.000 0.933 65 K HN 0.482 nan 8.250 nan 0.000 0.477 66 K N 1.612 122.030 120.400 0.030 0.000 2.228 66 K HA 0.002 4.325 4.320 0.004 0.000 0.202 66 K C 0.432 177.010 176.600 -0.037 0.000 1.051 66 K CA 0.730 57.017 56.287 -0.000 0.000 0.960 66 K CB 0.320 32.820 32.500 0.000 0.000 0.743 66 K HN 0.205 nan 8.250 nan 0.000 0.458 67 R N 1.276 121.753 120.500 -0.039 0.000 2.393 67 R HA 0.372 4.715 4.340 0.004 0.000 0.310 67 R C -0.558 175.643 176.300 -0.165 0.000 0.968 67 R CA -0.338 55.717 56.100 -0.075 0.000 0.867 67 R CB 1.543 31.824 30.300 -0.032 0.000 1.124 67 R HN 0.064 nan 8.270 nan 0.000 0.450 68 R N 1.492 121.817 120.500 -0.291 0.000 2.548 68 R HA 0.306 4.649 4.340 0.004 0.000 0.280 68 R C -0.255 175.797 176.300 -0.413 0.000 1.061 68 R CA -0.906 54.798 56.100 -0.660 0.000 0.915 68 R CB 2.311 31.979 30.300 -1.053 0.000 1.210 68 R HN 0.587 nan 8.270 nan 0.000 0.442 69 R N 0.955 121.286 120.500 -0.283 0.000 3.627 69 R HA -0.253 4.090 4.340 0.004 0.000 0.281 69 R C 0.551 176.815 176.300 -0.059 0.000 1.140 69 R CA 0.794 56.846 56.100 -0.080 0.000 0.761 69 R CB -1.944 28.309 30.300 -0.077 0.000 1.181 69 R HN 1.199 nan 8.270 nan 0.000 0.472 70 G N -0.702 108.065 108.800 -0.056 0.000 2.159 70 G HA2 -0.349 3.613 3.960 0.004 0.000 0.256 70 G HA3 -0.349 3.613 3.960 0.004 0.000 0.256 70 G C -0.063 174.807 174.900 -0.050 0.000 0.977 70 G CA 0.638 45.717 45.100 -0.036 0.000 0.652 70 G HN 0.486 nan 8.290 nan 0.000 0.531 71 Q N 0.249 120.000 119.800 -0.083 0.000 2.333 71 Q HA 0.436 4.778 4.340 0.004 0.000 0.267 71 Q C -1.167 174.783 176.000 -0.083 0.000 1.012 71 Q CA -0.942 54.815 55.803 -0.077 0.000 0.824 71 Q CB 1.946 30.632 28.738 -0.087 0.000 1.290 71 Q HN 0.208 nan 8.270 nan 0.000 0.449 72 D N 1.306 121.672 120.400 -0.056 0.000 2.371 72 D HA 0.057 4.700 4.640 0.004 0.000 0.256 72 D C -0.434 175.839 176.300 -0.045 0.000 1.193 72 D CA -0.202 53.769 54.000 -0.047 0.000 0.881 72 D CB 0.786 41.566 40.800 -0.032 0.000 1.143 72 D HN 0.572 nan 8.370 nan 0.000 0.473 73 C N 4.930 124.202 119.300 -0.047 0.000 2.994 73 C HA 0.249 4.712 4.460 0.004 0.000 0.284 73 C C 2.113 177.105 174.990 0.004 0.000 1.404 73 C CA -0.617 58.379 59.018 -0.035 0.000 1.775 73 C CB -0.928 26.770 27.740 -0.070 0.000 2.458 73 C HN 0.694 nan 8.230 nan 0.000 0.593 74 R N 1.989 122.497 120.500 0.013 0.000 2.081 74 R HA -0.110 4.233 4.340 0.004 0.000 0.235 74 R C 2.206 178.560 176.300 0.091 0.000 1.131 74 R CA 1.789 57.919 56.100 0.050 0.000 0.960 74 R CB -0.218 30.097 30.300 0.025 0.000 0.856 74 R HN 0.485 nan 8.270 nan 0.000 0.436 75 A N 0.768 123.633 122.820 0.074 0.000 1.917 75 A HA -0.197 4.125 4.320 0.004 0.000 0.219 75 A C 2.081 179.723 177.584 0.097 0.000 1.182 75 A CA 1.967 54.057 52.037 0.087 0.000 0.633 75 A CB -0.575 18.457 19.000 0.054 0.000 0.819 75 A HN 0.418 nan 8.150 nan 0.000 0.448 76 E N -0.736 119.505 120.200 0.068 0.000 2.107 76 E HA -0.074 4.279 4.350 0.004 0.000 0.191 76 E C 1.889 178.566 176.600 0.128 0.000 0.982 76 E CA 0.987 57.435 56.400 0.080 0.000 0.809 76 E CB -0.448 29.270 29.700 0.031 0.000 0.756 76 E HN 0.746 nan 8.360 nan 0.000 0.459 77 I N 0.178 120.810 120.570 0.102 0.000 2.315 77 I HA -0.197 3.975 4.170 0.004 0.000 0.248 77 I C 2.375 178.563 176.117 0.117 0.000 1.117 77 I CA 1.010 62.367 61.300 0.095 0.000 1.404 77 I CB -0.196 37.848 38.000 0.074 0.000 1.071 77 I HN 0.186 nan 8.210 nan 0.000 0.419 78 L N -0.180 121.142 121.223 0.165 0.000 2.046 78 L HA -0.277 4.066 4.340 0.004 0.000 0.208 78 L C 2.693 179.647 176.870 0.140 0.000 1.077 78 L CA 1.558 56.511 54.840 0.188 0.000 0.747 78 L CB -0.807 41.372 42.059 0.201 0.000 0.896 78 L HN 0.317 nan 8.230 nan 0.000 0.432 79 H N 0.070 119.175 119.070 0.059 0.000 2.319 79 H HA -0.252 4.306 4.556 0.004 0.000 0.299 79 H C 2.226 177.571 175.328 0.030 0.000 1.092 79 H CA 2.214 58.285 56.048 0.038 0.000 1.302 79 H CB 0.095 29.877 29.762 0.034 0.000 1.373 79 H HN 0.326 nan 8.280 nan 0.000 0.497 80 E N -0.142 120.075 120.200 0.028 0.000 2.077 80 E HA -0.152 4.200 4.350 0.004 0.000 0.193 80 E C 2.235 178.775 176.600 -0.099 0.000 0.989 80 E CA 1.431 57.813 56.400 -0.030 0.000 0.800 80 E CB -0.111 29.631 29.700 0.069 0.000 0.746 80 E HN 0.618 nan 8.360 nan 0.000 0.452 81 I N 0.850 121.385 120.570 -0.058 0.000 2.226 81 I HA -0.256 3.917 4.170 0.004 0.000 0.245 81 I C 2.569 178.630 176.117 -0.093 0.000 1.100 81 I CA 0.964 62.220 61.300 -0.074 0.000 1.374 81 I CB -0.335 37.646 38.000 -0.033 0.000 1.057 81 I HN 0.176 nan 8.210 nan 0.000 0.413 82 A N 0.435 123.200 122.820 -0.092 0.000 1.908 82 A HA -0.174 4.149 4.320 0.004 0.000 0.218 82 A C 2.428 179.910 177.584 -0.171 0.000 1.181 82 A CA 1.994 53.965 52.037 -0.109 0.000 0.627 82 A CB -0.964 17.978 19.000 -0.096 0.000 0.818 82 A HN 0.260 nan 8.150 nan 0.000 0.445 83 V N -0.062 119.690 119.914 -0.270 0.000 2.307 83 V HA -0.235 3.888 4.120 0.004 0.000 0.245 83 V C 2.550 178.449 176.094 -0.326 0.000 1.045 83 V CA 1.876 64.000 62.300 -0.293 0.000 1.024 83 V CB -0.808 30.809 31.823 -0.343 0.000 0.651 83 V HN 0.570 nan 8.190 nan 0.000 0.449 84 L N -0.065 120.943 121.223 -0.358 0.000 2.079 84 L HA -0.222 4.121 4.340 0.004 0.000 0.210 84 L C 2.630 179.390 176.870 -0.184 0.000 1.081 84 L CA 1.892 56.530 54.840 -0.337 0.000 0.752 84 L CB -0.522 41.396 42.059 -0.235 0.000 0.896 84 L HN 0.393 nan 8.230 nan 0.000 0.433 85 E N 0.532 120.653 120.200 -0.131 0.000 2.047 85 E HA -0.246 4.106 4.350 0.004 0.000 0.191 85 E C 2.004 178.576 176.600 -0.047 0.000 0.987 85 E CA 1.030 57.386 56.400 -0.073 0.000 0.799 85 E CB -0.264 29.405 29.700 -0.052 0.000 0.752 85 E HN 0.216 nan 8.360 nan 0.000 0.449 86 L N 0.393 121.586 121.223 -0.051 0.000 2.079 86 L HA -0.027 4.315 4.340 0.004 0.000 0.210 86 L C 1.743 178.666 176.870 0.089 0.000 1.081 86 L CA 2.317 57.160 54.840 0.003 0.000 0.752 86 L CB -0.865 41.183 42.059 -0.019 0.000 0.896 86 L HN 0.189 nan 8.230 nan 0.000 0.433 87 A N -0.718 122.128 122.820 0.044 0.000 2.462 87 A HA 0.092 4.414 4.320 0.004 0.000 0.261 87 A C 1.897 179.430 177.584 -0.085 0.000 1.323 87 A CA 0.220 52.306 52.037 0.082 0.000 0.913 87 A CB -0.712 18.322 19.000 0.056 0.000 1.028 87 A HN 0.599 nan 8.150 nan 0.000 0.511 88 K N 0.181 120.553 120.400 -0.047 0.000 2.147 88 K HA -0.143 4.179 4.320 0.004 0.000 0.205 88 K C 1.520 178.077 176.600 -0.072 0.000 1.049 88 K CA 1.913 58.168 56.287 -0.053 0.000 0.936 88 K CB -0.437 32.049 32.500 -0.023 0.000 0.722 88 K HN 0.427 nan 8.250 nan 0.000 0.446 89 S N 0.104 115.756 115.700 -0.080 0.000 2.607 89 S HA -0.004 4.469 4.470 0.004 0.000 0.224 89 S C 0.837 175.305 174.600 -0.220 0.000 0.969 89 S CA -0.128 58.017 58.200 -0.093 0.000 0.927 89 S CB -0.590 62.603 63.200 -0.012 0.000 0.772 89 S HN 0.436 nan 8.310 nan 0.000 0.533 90 C N 4.357 123.422 119.300 -0.392 0.000 2.239 90 C HA 0.613 5.076 4.460 0.004 0.000 0.325 90 C C -1.491 173.360 174.990 -0.231 0.000 1.231 90 C CA -2.161 56.561 59.018 -0.494 0.000 1.652 90 C CB 0.995 28.136 27.740 -0.999 0.000 2.284 90 C HN 0.338 nan 8.230 nan 0.000 0.499 91 P HA 0.010 nan 4.420 nan 0.000 0.245 91 P C 0.971 178.242 177.300 -0.049 0.000 1.212 91 P CA 0.738 63.793 63.100 -0.074 0.000 0.774 91 P CB -0.015 31.653 31.700 -0.053 0.000 0.999 92 R N -0.371 120.096 120.500 -0.054 0.000 2.297 92 R HA 0.183 4.526 4.340 0.004 0.000 0.197 92 R C 0.496 176.817 176.300 0.035 0.000 0.943 92 R CA 0.065 56.159 56.100 -0.010 0.000 1.038 92 R CB -0.355 29.947 30.300 0.003 0.000 0.957 92 R HN 0.155 nan 8.270 nan 0.000 0.484 93 V N 2.003 121.932 119.914 0.025 0.000 2.459 93 V HA 0.221 4.344 4.120 0.004 0.000 0.295 93 V C 0.338 176.470 176.094 0.062 0.000 1.029 93 V CA -1.349 61.016 62.300 0.107 0.000 0.874 93 V CB 1.984 33.853 31.823 0.078 0.000 0.985 93 V HN -0.045 nan 8.190 nan 0.000 0.438 94 I N 4.603 125.248 120.570 0.124 0.000 2.775 94 I HA 0.059 4.232 4.170 0.004 0.000 0.290 94 I C 0.361 176.506 176.117 0.047 0.000 1.203 94 I CA 0.822 62.176 61.300 0.090 0.000 1.433 94 I CB 0.338 38.417 38.000 0.132 0.000 1.354 94 I HN 0.657 nan 8.210 nan 0.000 0.579 95 N N 5.912 124.642 118.700 0.049 0.000 2.456 95 N HA 0.407 5.149 4.740 0.004 0.000 0.288 95 N C -1.220 174.331 175.510 0.069 0.000 1.059 95 N CA -0.513 52.560 53.050 0.039 0.000 0.946 95 N CB 1.197 39.714 38.487 0.050 0.000 1.150 95 N HN 0.462 nan 8.380 nan 0.000 0.479 96 L N 2.601 123.844 121.223 0.033 0.000 2.290 96 L HA 0.226 4.568 4.340 0.004 0.000 0.284 96 L C 1.214 178.128 176.870 0.073 0.000 1.078 96 L CA 0.386 55.244 54.840 0.031 0.000 0.815 96 L CB 0.387 42.424 42.059 -0.037 0.000 1.162 96 L HN 0.705 nan 8.230 nan 0.000 0.435 97 H N 3.992 123.051 119.070 -0.018 0.000 2.361 97 H HA 0.291 4.850 4.556 0.005 0.000 0.308 97 H C -0.281 175.008 175.328 -0.066 0.000 1.053 97 H CA 0.593 56.619 56.048 -0.036 0.000 1.377 97 H CB 0.859 30.557 29.762 -0.107 0.000 1.434 97 H HN 0.698 nan 8.280 nan 0.000 0.548 98 E N -0.056 120.057 120.200 -0.146 0.000 2.445 98 E HA 0.430 4.782 4.350 0.004 0.000 0.279 98 E C -1.577 174.922 176.600 -0.167 0.000 1.018 98 E CA -0.855 55.425 56.400 -0.200 0.000 0.816 98 E CB 3.456 33.087 29.700 -0.114 0.000 1.356 98 E HN -0.040 nan 8.360 nan 0.000 0.462 99 V N 1.418 121.155 119.914 -0.294 0.000 2.760 99 V HA 0.471 4.593 4.120 0.004 0.000 0.309 99 V C -1.460 174.381 176.094 -0.423 0.000 1.077 99 V CA -0.804 61.271 62.300 -0.375 0.000 0.910 99 V CB 1.181 32.574 31.823 -0.717 0.000 1.008 99 V HN 0.591 nan 8.190 nan 0.000 0.424 100 Y N 1.415 121.610 120.300 -0.174 0.000 2.633 100 Y HA 0.782 5.335 4.550 0.005 0.000 0.339 100 Y C 0.054 175.922 175.900 -0.053 0.000 1.045 100 Y CA -0.800 57.281 58.100 -0.030 0.000 1.098 100 Y CB 2.171 40.613 38.460 -0.031 0.000 1.296 100 Y HN 0.671 nan 8.280 nan 0.000 0.494 101 E N 1.179 121.507 120.200 0.214 0.000 2.352 101 E HA 0.340 4.693 4.350 0.004 0.000 0.280 101 E C -1.821 174.853 176.600 0.123 0.000 0.930 101 E CA -0.698 55.794 56.400 0.154 0.000 0.765 101 E CB 1.611 31.460 29.700 0.248 0.000 1.219 101 E HN 0.789 nan 8.360 nan 0.000 0.434 102 N N 0.817 119.564 118.700 0.078 0.000 3.283 102 N HA 0.332 5.075 4.740 0.004 0.000 0.338 102 N C 0.372 175.909 175.510 0.045 0.000 1.517 102 N CA -0.298 52.793 53.050 0.068 0.000 0.733 102 N CB 0.188 38.717 38.487 0.070 0.000 1.797 102 N HN 0.235 nan 8.380 nan 0.000 0.637 103 T N -0.661 113.915 114.554 0.038 0.000 2.720 103 T HA -0.121 4.231 4.350 0.004 0.000 0.268 103 T C 1.376 176.087 174.700 0.019 0.000 1.037 103 T CA 2.363 64.476 62.100 0.021 0.000 1.144 103 T CB -0.549 68.332 68.868 0.021 0.000 0.864 103 T HN 0.716 nan 8.240 nan 0.000 0.444 104 S N -0.530 115.190 115.700 0.034 0.000 2.512 104 S HA 0.294 4.767 4.470 0.004 0.000 0.216 104 S C 0.273 174.904 174.600 0.050 0.000 1.006 104 S CA -0.483 57.740 58.200 0.037 0.000 0.915 104 S CB 0.496 63.722 63.200 0.043 0.000 0.824 104 S HN 0.433 nan 8.310 nan 0.000 0.497 105 E N 0.416 120.651 120.200 0.059 0.000 2.288 105 E HA 0.611 4.963 4.350 0.004 0.000 0.268 105 E C -1.447 175.174 176.600 0.036 0.000 0.885 105 E CA -0.645 55.797 56.400 0.070 0.000 0.767 105 E CB 2.291 32.067 29.700 0.126 0.000 1.220 105 E HN 0.253 nan 8.360 nan 0.000 0.427 106 I N 3.132 123.707 120.570 0.010 0.000 2.404 106 I HA 0.374 4.547 4.170 0.004 0.000 0.293 106 I C -0.609 175.411 176.117 -0.163 0.000 0.992 106 I CA -0.632 60.638 61.300 -0.051 0.000 1.149 106 I CB 1.169 39.150 38.000 -0.033 0.000 1.315 106 I HN 0.321 nan 8.210 nan 0.000 0.446 107 I N 7.071 127.476 120.570 -0.275 0.000 2.355 107 I HA 0.340 4.513 4.170 0.004 0.000 0.288 107 I C -0.555 175.344 176.117 -0.364 0.000 0.999 107 I CA -0.506 60.499 61.300 -0.492 0.000 1.163 107 I CB 1.229 38.732 38.000 -0.828 0.000 1.316 107 I HN 0.275 nan 8.210 nan 0.000 0.454 108 L N 6.643 127.676 121.223 -0.315 0.000 2.264 108 L HA 0.435 4.777 4.340 0.004 0.000 0.289 108 L C -0.352 176.418 176.870 -0.167 0.000 1.044 108 L CA -0.737 53.976 54.840 -0.212 0.000 0.807 108 L CB 1.006 42.983 42.059 -0.137 0.000 1.192 108 L HN 0.412 nan 8.230 nan 0.000 0.425 109 I N 5.596 126.099 120.570 -0.112 0.000 2.301 109 I HA 0.341 4.514 4.170 0.004 0.000 0.292 109 I C 0.040 176.177 176.117 0.034 0.000 1.046 109 I CA -0.156 61.093 61.300 -0.086 0.000 1.282 109 I CB 0.768 38.678 38.000 -0.149 0.000 1.409 109 I HN 0.464 nan 8.210 nan 0.000 0.484 110 L N 4.754 126.048 121.223 0.118 0.000 2.342 110 L HA 0.417 4.760 4.340 0.004 0.000 0.271 110 L C 0.737 177.794 176.870 0.312 0.000 1.008 110 L CA -0.842 54.104 54.840 0.176 0.000 0.818 110 L CB 1.641 43.775 42.059 0.124 0.000 1.296 110 L HN 0.540 nan 8.230 nan 0.000 0.427 111 E N 1.391 121.754 120.200 0.271 0.000 2.708 111 E HA -0.190 4.162 4.350 0.004 0.000 0.260 111 E C -1.397 175.325 176.600 0.203 0.000 0.937 111 E CA 0.183 56.721 56.400 0.230 0.000 0.953 111 E CB 0.411 30.193 29.700 0.137 0.000 0.915 111 E HN 0.389 nan 8.360 nan 0.000 0.487 112 Y N 3.170 123.472 120.300 0.004 0.000 2.316 112 Y HA 0.394 4.945 4.550 0.002 0.000 0.331 112 Y C -0.378 175.514 175.900 -0.013 0.000 1.083 112 Y CA -0.385 57.708 58.100 -0.011 0.000 1.206 112 Y CB 1.133 39.550 38.460 -0.073 0.000 1.195 112 Y HN 0.516 nan 8.280 nan 0.000 0.497 113 A N 5.107 127.686 122.820 -0.401 0.000 2.328 113 A HA 0.641 4.964 4.320 0.004 0.000 0.318 113 A C 0.519 177.761 177.584 -0.570 0.000 1.347 113 A CA -0.089 51.742 52.037 -0.343 0.000 0.842 113 A CB 0.193 19.084 19.000 -0.182 0.000 1.148 113 A HN 1.031 nan 8.150 nan 0.000 0.499 114 A N 1.906 124.455 122.820 -0.452 0.000 2.206 114 A HA 0.301 4.623 4.320 0.004 0.000 0.211 114 A C 1.758 179.232 177.584 -0.183 0.000 1.158 114 A CA 1.409 53.242 52.037 -0.340 0.000 0.761 114 A CB -0.190 18.790 19.000 -0.033 0.000 0.801 114 A HN 1.178 nan 8.150 nan 0.000 0.473 115 G N -1.292 107.404 108.800 -0.172 0.000 2.880 115 G HA2 0.420 4.383 3.960 0.004 0.000 0.209 115 G HA3 0.420 4.383 3.960 0.004 0.000 0.209 115 G C 1.007 175.832 174.900 -0.125 0.000 1.157 115 G CA 0.591 45.602 45.100 -0.147 0.000 0.779 115 G HN 1.517 nan 8.290 nan 0.000 0.539 116 G N -0.036 108.695 108.800 -0.115 0.000 2.632 116 G HA2 -0.192 3.770 3.960 0.004 0.000 0.224 116 G HA3 -0.192 3.770 3.960 0.004 0.000 0.224 116 G C -0.408 174.468 174.900 -0.040 0.000 1.341 116 G CA -0.292 44.769 45.100 -0.066 0.000 0.880 116 G HN 0.477 nan 8.290 nan 0.000 0.566 117 E N -0.120 120.085 120.200 0.007 0.000 2.313 117 E HA 0.442 4.795 4.350 0.004 0.000 0.272 117 E C 1.741 178.371 176.600 0.050 0.000 1.038 117 E CA -0.032 56.393 56.400 0.042 0.000 0.863 117 E CB 1.120 30.889 29.700 0.115 0.000 1.060 117 E HN 0.746 nan 8.360 nan 0.000 0.402 118 I N -0.327 120.272 120.570 0.049 0.000 2.567 118 I HA -0.159 4.013 4.170 0.004 0.000 0.257 118 I C 1.780 177.967 176.117 0.117 0.000 1.184 118 I CA 0.929 62.260 61.300 0.052 0.000 1.451 118 I CB -0.335 37.686 38.000 0.036 0.000 1.089 118 I HN 0.470 nan 8.210 nan 0.000 0.441 119 F N 2.409 122.354 119.950 -0.009 0.000 2.154 119 F HA -0.249 4.281 4.527 0.006 0.000 0.301 119 F C 2.481 178.293 175.800 0.021 0.000 1.087 119 F CA 1.752 59.762 58.000 0.017 0.000 1.274 119 F CB -0.729 38.278 39.000 0.011 0.000 1.009 119 F HN 0.150 nan 8.300 nan 0.000 0.485 120 S N 0.649 116.326 115.700 -0.038 0.000 2.400 120 S HA -0.188 4.284 4.470 0.004 0.000 0.232 120 S C 1.988 176.492 174.600 -0.161 0.000 1.025 120 S CA 1.512 59.621 58.200 -0.151 0.000 0.993 120 S CB -0.594 62.569 63.200 -0.062 0.000 0.808 120 S HN 0.435 nan 8.310 nan 0.000 0.478 121 L N 0.353 121.523 121.223 -0.089 0.000 2.552 121 L HA 0.055 4.397 4.340 0.004 0.000 0.227 121 L C 1.103 177.965 176.870 -0.013 0.000 1.146 121 L CA 0.198 55.005 54.840 -0.054 0.000 0.858 121 L CB -0.409 41.639 42.059 -0.018 0.000 0.969 121 L HN 0.391 nan 8.230 nan 0.000 0.451 122 C N -0.284 118.971 119.300 -0.074 0.000 2.855 122 C HA 0.323 4.786 4.460 0.004 0.000 0.279 122 C C 1.012 175.957 174.990 -0.075 0.000 1.270 122 C CA -0.765 58.257 59.018 0.006 0.000 1.702 122 C CB -1.030 26.733 27.740 0.039 0.000 1.949 122 C HN 0.199 nan 8.230 nan 0.000 0.618 123 L N 2.191 123.288 121.223 -0.210 0.000 2.343 123 L HA 0.313 4.655 4.340 0.004 0.000 0.275 123 L C -0.827 175.931 176.870 -0.187 0.000 1.056 123 L CA -1.591 53.115 54.840 -0.223 0.000 0.804 123 L CB 0.629 42.512 42.059 -0.294 0.000 1.203 123 L HN -0.090 nan 8.230 nan 0.000 0.440 124 P HA -0.260 nan 4.420 nan 0.000 0.215 124 P C 1.389 178.576 177.300 -0.189 0.000 1.163 124 P CA 2.051 65.051 63.100 -0.166 0.000 0.894 124 P CB 0.047 31.695 31.700 -0.087 0.000 0.791 125 E N 0.860 120.979 120.200 -0.136 0.000 2.110 125 E HA -0.179 4.174 4.350 0.004 0.000 0.225 125 E C 1.738 178.262 176.600 -0.127 0.000 1.063 125 E CA 2.377 58.711 56.400 -0.110 0.000 0.906 125 E CB -1.639 28.009 29.700 -0.087 0.000 0.795 125 E HN 0.408 nan 8.360 nan 0.000 0.479 129 M N 2.611 122.194 119.600 -0.028 0.000 2.414 129 M HA 0.361 4.843 4.480 0.004 0.000 0.357 129 M C -0.668 175.635 176.300 0.006 0.000 1.059 129 M CA 0.115 55.416 55.300 0.001 0.000 0.959 129 M CB 0.644 33.259 32.600 0.026 0.000 1.522 129 M HN 0.117 nan 8.290 nan 0.000 0.551 130 V N 2.879 122.799 119.914 0.010 0.000 2.293 130 V HA 0.445 4.567 4.120 0.004 0.000 0.275 130 V C 0.759 176.872 176.094 0.032 0.000 1.021 130 V CA -0.678 61.635 62.300 0.021 0.000 0.815 130 V CB 0.574 32.416 31.823 0.032 0.000 1.025 130 V HN 0.751 nan 8.190 nan 0.000 0.448 131 S N 2.575 118.287 115.700 0.019 0.000 2.608 131 S HA 0.186 4.659 4.470 0.004 0.000 0.261 131 S C 1.123 175.737 174.600 0.023 0.000 1.314 131 S CA -0.086 58.126 58.200 0.019 0.000 0.992 131 S CB 1.171 64.378 63.200 0.011 0.000 0.935 131 S HN 0.770 nan 8.310 nan 0.000 0.564 132 E N 0.902 121.123 120.200 0.035 0.000 2.118 132 E HA -0.232 4.120 4.350 0.004 0.000 0.195 132 E C 1.399 177.997 176.600 -0.003 0.000 0.992 132 E CA 1.328 57.763 56.400 0.059 0.000 0.804 132 E CB -0.218 29.544 29.700 0.103 0.000 0.741 132 E HN 0.665 nan 8.360 nan 0.000 0.458 133 N N 1.209 119.899 118.700 -0.017 0.000 2.104 133 N HA -0.164 4.578 4.740 0.004 0.000 0.190 133 N C 1.273 176.737 175.510 -0.076 0.000 1.024 133 N CA 1.493 54.512 53.050 -0.051 0.000 0.853 133 N CB -0.332 38.142 38.487 -0.022 0.000 1.008 133 N HN 0.269 nan 8.380 nan 0.000 0.424 134 D N 0.048 120.420 120.400 -0.047 0.000 2.097 134 D HA -0.050 4.593 4.640 0.004 0.000 0.197 134 D C 2.105 178.361 176.300 -0.073 0.000 0.984 134 D CA 0.590 54.559 54.000 -0.052 0.000 0.826 134 D CB -0.424 40.360 40.800 -0.027 0.000 0.973 134 D HN 0.012 nan 8.370 nan 0.000 0.460 135 V N 1.500 121.384 119.914 -0.049 0.000 2.343 135 V HA -0.219 3.904 4.120 0.004 0.000 0.247 135 V C 2.570 178.545 176.094 -0.198 0.000 1.051 135 V CA 1.095 63.368 62.300 -0.044 0.000 1.036 135 V CB -0.385 31.479 31.823 0.069 0.000 0.654 135 V HN 0.165 nan 8.190 nan 0.000 0.451 136 I N -0.269 120.096 120.570 -0.342 0.000 2.163 136 I HA -0.286 3.886 4.170 0.004 0.000 0.243 136 I C 2.765 178.631 176.117 -0.419 0.000 1.085 136 I CA 2.009 62.914 61.300 -0.658 0.000 1.347 136 I CB -0.394 37.217 38.000 -0.649 0.000 1.044 136 I HN 0.235 nan 8.210 nan 0.000 0.408 137 R N 1.253 121.600 120.500 -0.254 0.000 2.075 137 R HA -0.152 4.191 4.340 0.004 0.000 0.232 137 R C 2.339 178.552 176.300 -0.144 0.000 1.126 137 R CA 1.355 57.347 56.100 -0.180 0.000 0.963 137 R CB -0.212 30.012 30.300 -0.127 0.000 0.858 137 R HN 0.297 nan 8.270 nan 0.000 0.435 138 L N 0.575 121.725 121.223 -0.121 0.000 2.017 138 L HA -0.208 4.135 4.340 0.004 0.000 0.208 138 L C 2.429 179.255 176.870 -0.074 0.000 1.073 138 L CA 0.876 55.669 54.840 -0.078 0.000 0.745 138 L CB -0.450 41.580 42.059 -0.048 0.000 0.894 138 L HN 0.247 nan 8.230 nan 0.000 0.432 139 I N 0.240 120.741 120.570 -0.114 0.000 2.286 139 I HA -0.275 3.897 4.170 0.004 0.000 0.248 139 I C 2.556 178.626 176.117 -0.078 0.000 1.115 139 I CA 1.463 62.714 61.300 -0.082 0.000 1.392 139 I CB -0.936 36.955 38.000 -0.182 0.000 1.065 139 I HN 0.344 nan 8.210 nan 0.000 0.418 140 K N 0.803 121.114 120.400 -0.148 0.000 2.025 140 K HA -0.189 4.133 4.320 0.004 0.000 0.207 140 K C 2.089 178.661 176.600 -0.048 0.000 1.049 140 K CA 1.292 57.517 56.287 -0.105 0.000 0.933 140 K CB 0.037 32.447 32.500 -0.149 0.000 0.714 140 K HN 0.352 nan 8.250 nan 0.000 0.438 141 Q N 0.301 120.069 119.800 -0.054 0.000 2.124 141 Q HA -0.139 4.204 4.340 0.004 0.000 0.202 141 Q C 2.183 178.182 176.000 -0.001 0.000 0.977 141 Q CA 1.515 57.300 55.803 -0.029 0.000 0.850 141 Q CB -0.096 28.619 28.738 -0.038 0.000 0.901 141 Q HN 0.400 nan 8.270 nan 0.000 0.429 142 I N 0.614 121.185 120.570 0.002 0.000 2.179 142 I HA -0.300 3.872 4.170 0.004 0.000 0.242 142 I C 2.165 178.312 176.117 0.049 0.000 1.088 142 I CA 1.122 62.436 61.300 0.022 0.000 1.357 142 I CB -0.237 37.781 38.000 0.030 0.000 1.051 142 I HN 0.195 nan 8.210 nan 0.000 0.409 143 L N 0.308 121.573 121.223 0.069 0.000 2.131 143 L HA -0.200 4.142 4.340 0.004 0.000 0.210 143 L C 2.459 179.394 176.870 0.110 0.000 1.092 143 L CA 1.367 56.269 54.840 0.103 0.000 0.759 143 L CB -0.530 41.608 42.059 0.131 0.000 0.903 143 L HN 0.254 nan 8.230 nan 0.000 0.435 144 E N -0.133 120.114 120.200 0.078 0.000 2.110 144 E HA -0.170 4.182 4.350 0.004 0.000 0.193 144 E C 2.240 178.945 176.600 0.174 0.000 0.988 144 E CA 1.070 57.536 56.400 0.111 0.000 0.804 144 E CB -0.304 29.427 29.700 0.051 0.000 0.745 144 E HN 0.558 nan 8.360 nan 0.000 0.458 145 G N 0.715 109.583 108.800 0.113 0.000 2.402 145 G HA2 -0.197 3.765 3.960 0.004 0.000 0.216 145 G HA3 -0.197 3.765 3.960 0.004 0.000 0.216 145 G C 1.731 176.722 174.900 0.151 0.000 1.162 145 G CA 0.512 45.687 45.100 0.125 0.000 0.777 145 G HN 0.118 nan 8.290 nan 0.000 0.539 146 V N -0.040 119.911 119.914 0.063 0.000 2.453 146 V HA -0.143 3.980 4.120 0.004 0.000 0.247 146 V C 2.247 178.240 176.094 -0.169 0.000 1.048 146 V CA 1.554 63.783 62.300 -0.118 0.000 1.049 146 V CB -0.662 31.049 31.823 -0.187 0.000 0.672 146 V HN 0.498 nan 8.190 nan 0.000 0.457 147 Y N 0.270 120.534 120.300 -0.060 0.000 2.128 147 Y HA -0.361 4.192 4.550 0.004 0.000 0.284 147 Y C 2.454 178.403 175.900 0.083 0.000 1.154 147 Y CA 2.187 60.300 58.100 0.022 0.000 1.149 147 Y CB -0.590 37.916 38.460 0.075 0.000 0.976 147 Y HN 0.360 nan 8.280 nan 0.000 0.505 148 Y N 0.260 120.588 120.300 0.047 0.000 2.097 148 Y HA -0.289 4.264 4.550 0.004 0.000 0.282 148 Y C 2.190 178.062 175.900 -0.046 0.000 1.152 148 Y CA 2.138 60.225 58.100 -0.022 0.000 1.136 148 Y CB -0.620 37.888 38.460 0.080 0.000 0.975 148 Y HN 0.173 nan 8.280 nan 0.000 0.498 149 L N -0.551 120.775 121.223 0.171 0.000 1.990 149 L HA -0.353 3.989 4.340 0.004 0.000 0.213 149 L C 2.499 179.430 176.870 0.102 0.000 1.072 149 L CA 2.172 57.101 54.840 0.148 0.000 0.755 149 L CB -0.996 41.214 42.059 0.252 0.000 0.889 149 L HN 0.420 nan 8.230 nan 0.000 0.432 150 H N -1.203 117.852 119.070 -0.024 0.000 2.353 150 H HA -0.159 4.400 4.556 0.004 0.000 0.300 150 H C 2.383 177.607 175.328 -0.173 0.000 1.090 150 H CA 0.644 56.655 56.048 -0.061 0.000 1.327 150 H CB 0.143 29.895 29.762 -0.017 0.000 1.383 150 H HN 0.355 nan 8.280 nan 0.000 0.508 151 Q N 0.651 120.318 119.800 -0.221 0.000 2.234 151 Q HA -0.094 4.249 4.340 0.004 0.000 0.206 151 Q C 1.019 176.872 176.000 -0.245 0.000 0.980 151 Q CA 0.851 56.461 55.803 -0.323 0.000 0.869 151 Q CB -0.143 28.270 28.738 -0.542 0.000 0.912 151 Q HN 0.584 nan 8.270 nan 0.000 0.436 152 N N 1.208 119.753 118.700 -0.258 0.000 2.313 152 N HA 0.001 4.743 4.740 0.004 0.000 0.207 152 N C -0.417 175.048 175.510 -0.076 0.000 1.141 152 N CA -0.067 52.867 53.050 -0.193 0.000 0.830 152 N CB 0.267 38.590 38.487 -0.274 0.000 1.008 152 N HN 0.192 nan 8.380 nan 0.000 0.481 153 N N 0.589 119.264 118.700 -0.042 0.000 2.714 153 N HA -0.193 4.549 4.740 0.004 0.000 0.250 153 N C -0.578 174.956 175.510 0.041 0.000 1.117 153 N CA 0.810 53.856 53.050 -0.006 0.000 0.719 153 N CB -1.464 37.014 38.487 -0.015 0.000 1.081 153 N HN 0.436 nan 8.380 nan 0.000 0.557 154 I N 0.681 121.305 120.570 0.090 0.000 2.336 154 I HA 0.300 4.472 4.170 0.004 0.000 0.292 154 I C 0.608 176.878 176.117 0.255 0.000 0.991 154 I CA -1.066 60.330 61.300 0.161 0.000 1.227 154 I CB 1.721 39.834 38.000 0.187 0.000 1.366 154 I HN -0.124 nan 8.210 nan 0.000 0.466 155 V N 2.897 122.937 119.914 0.210 0.000 2.378 155 V HA 0.316 4.438 4.120 0.004 0.000 0.288 155 V C 0.943 177.183 176.094 0.244 0.000 1.016 155 V CA -0.529 61.908 62.300 0.229 0.000 0.840 155 V CB 1.175 33.049 31.823 0.085 0.000 0.994 155 V HN 0.803 nan 8.190 nan 0.000 0.431 156 H N 4.763 123.938 119.070 0.175 0.000 2.321 156 H HA -0.039 4.519 4.556 0.004 0.000 0.300 156 H C 1.441 176.786 175.328 0.028 0.000 1.087 156 H CA 2.561 58.640 56.048 0.053 0.000 1.319 156 H CB 0.209 29.928 29.762 -0.073 0.000 1.379 156 H HN 0.789 nan 8.280 nan 0.000 0.501 157 L N 0.062 121.422 121.223 0.228 0.000 4.696 157 L HA -0.253 4.089 4.340 0.004 0.000 0.425 157 L C -0.349 176.615 176.870 0.157 0.000 1.115 157 L CA 1.063 55.988 54.840 0.142 0.000 0.996 157 L CB -1.118 40.977 42.059 0.061 0.000 2.077 157 L HN 0.338 nan 8.230 nan 0.000 0.792 158 D N -0.059 120.542 120.400 0.335 0.000 3.118 158 D HA 0.270 4.913 4.640 0.004 0.000 0.352 158 D C 0.150 176.518 176.300 0.114 0.000 1.498 158 D CA -0.207 53.916 54.000 0.205 0.000 0.759 158 D CB 0.286 41.158 40.800 0.119 0.000 1.251 158 D HN 0.178 nan 8.370 nan 0.000 0.504 159 L N 1.974 123.189 121.223 -0.013 0.000 2.727 159 L HA 0.232 4.574 4.340 0.004 0.000 0.237 159 L C 0.720 177.484 176.870 -0.177 0.000 1.370 159 L CA -0.219 54.482 54.840 -0.231 0.000 1.248 159 L CB -0.424 41.505 42.059 -0.217 0.000 1.556 159 L HN -0.088 nan 8.230 nan 0.000 0.420 160 K N 0.335 120.567 120.400 -0.280 0.000 2.230 160 K HA 0.163 4.486 4.320 0.004 0.000 0.253 160 K C -1.587 174.810 176.600 -0.339 0.000 1.008 160 K CA -1.434 54.520 56.287 -0.555 0.000 0.910 160 K CB 0.079 32.015 32.500 -0.940 0.000 0.994 160 K HN -0.094 nan 8.250 nan 0.000 0.495 161 P HA -0.170 nan 4.420 nan 0.000 0.222 161 P C 0.651 177.915 177.300 -0.059 0.000 1.147 161 P CA 1.328 64.396 63.100 -0.053 0.000 0.790 161 P CB 0.219 32.016 31.700 0.162 0.000 0.780 162 Q N -0.325 119.349 119.800 -0.209 0.000 2.291 162 Q HA -0.033 4.310 4.340 0.004 0.000 0.205 162 Q C 1.221 177.161 176.000 -0.101 0.000 0.970 162 Q CA 0.990 56.697 55.803 -0.159 0.000 0.876 162 Q CB -0.615 27.957 28.738 -0.276 0.000 0.935 162 Q HN 0.261 nan 8.270 nan 0.000 0.455 163 N N -0.395 118.226 118.700 -0.131 0.000 2.251 163 N HA 0.207 4.949 4.740 0.004 0.000 0.217 163 N C -0.781 174.661 175.510 -0.112 0.000 1.124 163 N CA 0.196 53.185 53.050 -0.102 0.000 0.843 163 N CB 0.860 39.285 38.487 -0.102 0.000 1.024 163 N HN 0.198 nan 8.380 nan 0.000 0.501 164 I N 1.183 121.703 120.570 -0.083 0.000 2.447 164 I HA 0.328 4.500 4.170 0.004 0.000 0.287 164 I C -0.375 175.724 176.117 -0.030 0.000 1.023 164 I CA -0.561 60.702 61.300 -0.062 0.000 1.083 164 I CB 1.899 39.860 38.000 -0.065 0.000 1.245 164 I HN -0.311 nan 8.210 nan 0.000 0.434 165 L N 5.858 127.066 121.223 -0.026 0.000 2.335 165 L HA 0.656 4.998 4.340 0.004 0.000 0.268 165 L C -0.669 176.175 176.870 -0.044 0.000 1.016 165 L CA -1.063 53.757 54.840 -0.034 0.000 0.805 165 L CB 1.792 43.826 42.059 -0.043 0.000 1.311 165 L HN 0.388 nan 8.230 nan 0.000 0.456 166 L N -0.378 120.806 121.223 -0.065 0.000 2.346 166 L HA 0.309 4.651 4.340 0.004 0.000 0.274 166 L C 1.027 177.842 176.870 -0.092 0.000 1.007 166 L CA -0.321 54.476 54.840 -0.073 0.000 0.818 166 L CB 2.079 44.088 42.059 -0.084 0.000 1.284 166 L HN 0.774 nan 8.230 nan 0.000 0.424 167 S N -0.072 115.582 115.700 -0.077 0.000 2.428 167 S HA -0.008 4.464 4.470 0.004 0.000 0.230 167 S C 0.665 175.217 174.600 -0.080 0.000 1.014 167 S CA 0.588 58.742 58.200 -0.077 0.000 0.957 167 S CB 0.108 63.279 63.200 -0.048 0.000 0.784 167 S HN 0.610 nan 8.310 nan 0.000 0.499 168 S N -0.606 115.044 115.700 -0.083 0.000 2.547 168 S HA 0.578 5.051 4.470 0.004 0.000 0.270 168 S C -0.106 174.412 174.600 -0.136 0.000 1.150 168 S CA -0.496 57.653 58.200 -0.086 0.000 0.850 168 S CB 1.078 64.252 63.200 -0.044 0.000 1.118 168 S HN 0.481 nan 8.310 nan 0.000 0.461 169 I N -0.398 120.038 120.570 -0.223 0.000 4.288 169 I HA 0.506 4.678 4.170 0.004 0.000 0.331 169 I C -0.899 174.923 176.117 -0.491 0.000 1.322 169 I CA -0.235 60.825 61.300 -0.400 0.000 1.149 169 I CB 0.317 37.948 38.000 -0.615 0.000 1.112 169 I HN 0.409 nan 8.210 nan 0.000 0.403 170 Y N 4.895 125.187 120.300 -0.014 0.000 2.787 170 Y HA 0.579 5.126 4.550 -0.005 0.000 0.352 170 Y C -2.189 173.704 175.900 -0.011 0.000 1.027 170 Y CA -3.231 54.861 58.100 -0.012 0.000 1.219 170 Y CB -0.155 38.300 38.460 -0.008 0.000 1.110 170 Y HN 0.090 nan 8.280 nan 0.000 0.614 171 P HA 0.261 nan 4.420 nan 0.000 0.282 171 P C -0.633 176.656 177.300 -0.019 0.000 1.287 171 P CA -0.790 62.350 63.100 0.067 0.000 0.792 171 P CB 1.500 33.226 31.700 0.044 0.000 1.163 172 L N 0.384 121.584 121.223 -0.038 0.000 2.513 172 L HA 0.337 4.680 4.340 0.004 0.000 0.272 172 L C 0.850 177.687 176.870 -0.055 0.000 1.187 172 L CA 0.996 55.794 54.840 -0.070 0.000 0.895 172 L CB -0.262 41.763 42.059 -0.057 0.000 1.147 172 L HN 0.682 nan 8.230 nan 0.000 0.483 173 G N 3.492 112.253 108.800 -0.065 0.000 3.019 173 G HA2 0.334 4.296 3.960 0.004 0.000 0.152 173 G HA3 0.334 4.296 3.960 0.004 0.000 0.152 173 G C -0.940 173.928 174.900 -0.052 0.000 1.320 173 G CA -0.467 44.601 45.100 -0.053 0.000 1.013 173 G HN 0.561 nan 8.290 nan 0.000 0.593 174 D N -0.686 119.686 120.400 -0.048 0.000 2.299 174 D HA 0.478 5.121 4.640 0.004 0.000 0.243 174 D C -0.590 175.686 176.300 -0.040 0.000 0.982 174 D CA -0.331 53.643 54.000 -0.043 0.000 0.924 174 D CB 2.564 43.341 40.800 -0.039 0.000 1.238 174 D HN 0.011 nan 8.370 nan 0.000 0.484 175 I N 1.021 121.571 120.570 -0.033 0.000 2.581 175 I HA 0.093 4.266 4.170 0.004 0.000 0.288 175 I C 0.053 176.163 176.117 -0.012 0.000 1.047 175 I CA 0.127 61.411 61.300 -0.025 0.000 1.374 175 I CB 0.380 38.367 38.000 -0.021 0.000 1.423 175 I HN -0.046 nan 8.210 nan 0.000 0.549 176 K N 7.418 127.815 120.400 -0.004 0.000 2.668 176 K HA 0.429 4.752 4.320 0.004 0.000 0.246 176 K C -1.000 175.625 176.600 0.042 0.000 0.976 176 K CA -0.388 55.914 56.287 0.025 0.000 0.902 176 K CB 1.481 33.991 32.500 0.017 0.000 1.172 176 K HN 0.445 nan 8.250 nan 0.000 0.452 177 I N 3.096 123.714 120.570 0.080 0.000 2.496 177 I HA 0.111 4.284 4.170 0.004 0.000 0.285 177 I C 0.861 177.100 176.117 0.202 0.000 1.080 177 I CA -0.401 60.934 61.300 0.058 0.000 1.404 177 I CB 0.730 38.766 38.000 0.059 0.000 1.403 177 I HN 0.279 nan 8.210 nan 0.000 0.539 178 V N 1.281 121.252 119.914 0.094 0.000 3.145 178 V HA 0.614 4.737 4.120 0.004 0.000 0.311 178 V C -0.782 175.368 176.094 0.094 0.000 1.238 178 V CA -0.878 61.539 62.300 0.195 0.000 1.066 178 V CB 1.739 33.636 31.823 0.123 0.000 1.144 178 V HN 0.758 nan 8.190 nan 0.000 0.465 179 D N -0.180 120.316 120.400 0.161 0.000 2.848 179 D HA -0.186 4.457 4.640 0.004 0.000 0.245 179 D C -0.259 175.964 176.300 -0.128 0.000 1.122 179 D CA 1.068 55.110 54.000 0.070 0.000 0.769 179 D CB -1.378 39.449 40.800 0.046 0.000 1.025 179 D HN 0.656 nan 8.370 nan 0.000 0.423 180 F N -0.298 119.613 119.950 -0.065 0.000 2.695 180 F HA 0.233 4.762 4.527 0.004 0.000 0.301 180 F C 2.349 178.071 175.800 -0.131 0.000 1.182 180 F CA 0.279 58.151 58.000 -0.212 0.000 1.412 180 F CB 0.298 39.238 39.000 -0.100 0.000 1.056 180 F HN 0.316 nan 8.300 nan 0.000 0.522 181 G N 0.088 108.900 108.800 0.021 0.000 2.462 181 G HA2 -0.204 3.758 3.960 0.004 0.000 0.220 181 G HA3 -0.204 3.758 3.960 0.004 0.000 0.220 181 G C 1.533 176.452 174.900 0.032 0.000 1.121 181 G CA 0.642 45.773 45.100 0.051 0.000 0.758 181 G HN 0.196 nan 8.290 nan 0.000 0.559 182 M N 0.903 120.477 119.600 -0.043 0.000 2.382 182 M HA 0.230 4.713 4.480 0.004 0.000 0.247 182 M C 0.898 177.193 176.300 -0.008 0.000 1.104 182 M CA -0.098 55.187 55.300 -0.026 0.000 1.030 182 M CB -0.117 32.460 32.600 -0.038 0.000 1.424 182 M HN -0.069 nan 8.290 nan 0.000 0.486 183 S N 2.274 117.972 115.700 -0.004 0.000 2.573 183 S HA 0.136 4.608 4.470 0.004 0.000 0.297 183 S C 0.489 175.200 174.600 0.185 0.000 1.280 183 S CA 0.581 58.845 58.200 0.106 0.000 1.061 183 S CB 0.592 63.928 63.200 0.227 0.000 0.812 183 S HN 0.371 nan 8.310 nan 0.000 0.500 184 R N 0.973 121.565 120.500 0.153 0.000 2.781 184 R HA 0.370 4.713 4.340 0.004 0.000 0.269 184 R C -1.022 175.346 176.300 0.114 0.000 1.025 184 R CA -1.175 54.998 56.100 0.121 0.000 0.914 184 R CB 0.867 31.188 30.300 0.035 0.000 1.236 184 R HN 0.367 nan 8.270 nan 0.000 0.465 185 K N 1.263 121.714 120.400 0.085 0.000 2.258 185 K HA 0.220 4.542 4.320 0.004 0.000 0.264 185 K C 0.813 177.424 176.600 0.020 0.000 1.007 185 K CA -0.030 56.289 56.287 0.053 0.000 0.941 185 K CB 0.451 32.976 32.500 0.042 0.000 0.966 185 K HN 0.420 nan 8.250 nan 0.000 0.480 197 G N -0.067 108.759 108.800 0.043 0.000 3.039 197 G HA2 0.727 4.690 3.960 0.004 0.000 0.159 197 G HA3 0.727 4.690 3.960 0.004 0.000 0.159 197 G C 0.087 175.042 174.900 0.092 0.000 1.284 197 G CA 0.229 45.368 45.100 0.065 0.000 0.996 197 G HN 0.982 nan 8.290 nan 0.000 0.592 198 T N 2.830 117.451 114.554 0.111 0.000 2.761 198 T HA 0.237 4.589 4.350 0.004 0.000 0.287 198 T C -1.454 173.329 174.700 0.138 0.000 0.931 198 T CA -0.460 61.719 62.100 0.133 0.000 1.164 198 T CB 1.545 70.532 68.868 0.198 0.000 0.876 198 T HN 0.116 nan 8.240 nan 0.000 0.534 199 P HA -0.194 nan 4.420 nan 0.000 0.215 199 P C 1.627 178.920 177.300 -0.013 0.000 1.157 199 P CA 0.975 64.097 63.100 0.037 0.000 0.874 199 P CB 0.090 31.668 31.700 -0.203 0.000 0.790 200 E N -1.295 118.828 120.200 -0.128 0.000 2.331 200 E HA -0.212 4.141 4.350 0.004 0.000 0.199 200 E C 0.623 177.074 176.600 -0.249 0.000 1.008 200 E CA 1.197 57.456 56.400 -0.235 0.000 0.843 200 E CB -0.719 28.748 29.700 -0.389 0.000 0.761 200 E HN 0.349 nan 8.360 nan 0.000 0.507 201 Y N 0.679 121.062 120.300 0.137 0.000 2.481 201 Y HA 0.347 4.898 4.550 0.002 0.000 0.247 201 Y C 0.594 176.608 175.900 0.190 0.000 1.151 201 Y CA -0.415 57.801 58.100 0.194 0.000 1.238 201 Y CB 0.576 39.112 38.460 0.126 0.000 1.179 201 Y HN -0.090 nan 8.280 nan 0.000 0.524 202 L N 0.965 122.305 121.223 0.194 0.000 2.349 202 L HA 0.474 4.817 4.340 0.004 0.000 0.275 202 L C 0.631 177.387 176.870 -0.191 0.000 1.115 202 L CA -0.795 54.062 54.840 0.028 0.000 0.820 202 L CB 0.734 42.794 42.059 0.001 0.000 1.135 202 L HN 0.099 nan 8.230 nan 0.000 0.445 203 A N 5.738 128.307 122.820 -0.419 0.000 2.351 203 A HA 0.402 4.724 4.320 0.004 0.000 0.257 203 A C -1.427 175.674 177.584 -0.805 0.000 1.087 203 A CA -1.290 50.114 52.037 -1.055 0.000 0.798 203 A CB 0.115 18.666 19.000 -0.749 0.000 1.033 203 A HN 0.615 nan 8.150 nan 0.000 0.488 204 P HA -0.234 nan 4.420 nan 0.000 0.216 204 P C 1.084 178.158 177.300 -0.377 0.000 1.150 204 P CA 1.724 64.483 63.100 -0.569 0.000 0.843 204 P CB 0.024 31.407 31.700 -0.528 0.000 0.787 205 E N 0.359 120.344 120.200 -0.360 0.000 2.204 205 E HA -0.133 4.220 4.350 0.004 0.000 0.194 205 E C 2.081 178.545 176.600 -0.226 0.000 0.989 205 E CA 0.958 57.221 56.400 -0.229 0.000 0.824 205 E CB -1.118 28.476 29.700 -0.177 0.000 0.756 205 E HN 0.313 nan 8.360 nan 0.000 0.477 206 I N 0.957 121.360 120.570 -0.280 0.000 2.353 206 I HA -0.185 3.987 4.170 0.004 0.000 0.248 206 I C 2.524 178.401 176.117 -0.401 0.000 1.119 206 I CA 0.686 61.812 61.300 -0.291 0.000 1.417 206 I CB -0.178 37.675 38.000 -0.245 0.000 1.078 206 I HN 0.015 nan 8.210 nan 0.000 0.421 207 L N 0.236 121.243 121.223 -0.360 0.000 2.275 207 L HA -0.132 4.211 4.340 0.004 0.000 0.215 207 L C 1.334 178.029 176.870 -0.291 0.000 1.119 207 L CA 1.113 55.725 54.840 -0.381 0.000 0.790 207 L CB -0.543 41.330 42.059 -0.310 0.000 0.919 207 L HN 0.247 nan 8.230 nan 0.000 0.443 208 N N -1.297 117.288 118.700 -0.192 0.000 2.268 208 N HA 0.029 4.772 4.740 0.004 0.000 0.204 208 N C -0.581 175.009 175.510 0.133 0.000 1.124 208 N CA -0.128 52.914 53.050 -0.013 0.000 0.838 208 N CB 0.087 38.545 38.487 -0.048 0.000 0.994 208 N HN 0.100 nan 8.380 nan 0.000 0.489 209 Y N -0.763 119.475 120.300 -0.104 0.000 3.491 209 Y HA -0.300 4.253 4.550 0.005 0.000 0.215 209 Y C -0.281 175.576 175.900 -0.072 0.000 1.219 209 Y CA -0.012 58.039 58.100 -0.083 0.000 1.485 209 Y CB -2.297 36.120 38.460 -0.073 0.000 1.450 209 Y HN 0.160 nan 8.280 nan 0.000 0.603 210 D N 0.353 120.756 120.400 0.005 0.000 2.358 210 D HA 0.316 4.958 4.640 0.004 0.000 0.244 210 D C -1.288 174.999 176.300 -0.021 0.000 1.163 210 D CA -1.315 52.677 54.000 -0.013 0.000 0.945 210 D CB 0.436 41.208 40.800 -0.045 0.000 1.152 210 D HN 0.032 nan 8.370 nan 0.000 0.451 211 P HA 0.163 nan 4.420 nan 0.000 0.275 211 P C -0.369 176.910 177.300 -0.035 0.000 1.270 211 P CA -0.371 62.716 63.100 -0.020 0.000 0.791 211 P CB 0.437 32.127 31.700 -0.016 0.000 1.089 212 I N -0.324 120.228 120.570 -0.030 0.000 2.416 212 I HA 0.291 4.463 4.170 0.004 0.000 0.288 212 I C 0.913 177.007 176.117 -0.038 0.000 1.051 212 I CA 0.645 61.925 61.300 -0.033 0.000 1.375 212 I CB 0.279 38.267 38.000 -0.020 0.000 1.407 212 I HN 0.163 nan 8.210 nan 0.000 0.516 213 T N 2.122 116.648 114.554 -0.046 0.000 2.907 213 T HA 0.320 4.673 4.350 0.004 0.000 0.292 213 T C 1.206 175.852 174.700 -0.089 0.000 1.043 213 T CA -0.050 62.013 62.100 -0.061 0.000 1.003 213 T CB 1.285 70.125 68.868 -0.047 0.000 1.084 213 T HN 0.802 nan 8.240 nan 0.000 0.483 214 T N 1.194 115.639 114.554 -0.181 0.000 2.929 214 T HA -0.021 4.332 4.350 0.004 0.000 0.271 214 T C 2.226 176.852 174.700 -0.123 0.000 1.085 214 T CA 1.275 63.135 62.100 -0.401 0.000 1.125 214 T CB -0.667 67.778 68.868 -0.705 0.000 0.874 214 T HN 0.750 nan 8.240 nan 0.000 0.494 215 A N 1.771 124.575 122.820 -0.028 0.000 1.978 215 A HA -0.094 4.229 4.320 0.004 0.000 0.220 215 A C 2.612 180.265 177.584 0.115 0.000 1.170 215 A CA 2.164 54.239 52.037 0.063 0.000 0.636 215 A CB -1.574 17.449 19.000 0.038 0.000 0.810 215 A HN 0.568 nan 8.150 nan 0.000 0.448 216 T N 0.263 114.859 114.554 0.070 0.000 2.759 216 T HA -0.142 4.211 4.350 0.004 0.000 0.269 216 T C 1.450 176.271 174.700 0.202 0.000 1.042 216 T CA 1.597 63.752 62.100 0.092 0.000 1.140 216 T CB -0.413 68.468 68.868 0.022 0.000 0.864 216 T HN 0.486 nan 8.240 nan 0.000 0.455 217 D N 0.765 121.298 120.400 0.220 0.000 2.178 217 D HA -0.021 4.622 4.640 0.004 0.000 0.202 217 D C 2.049 178.504 176.300 0.258 0.000 0.974 217 D CA 0.794 54.951 54.000 0.263 0.000 0.841 217 D CB -0.166 40.859 40.800 0.374 0.000 0.953 217 D HN 0.274 nan 8.370 nan 0.000 0.478 218 M N -0.629 119.134 119.600 0.271 0.000 2.175 218 M HA -0.103 4.380 4.480 0.004 0.000 0.264 218 M C 2.139 178.576 176.300 0.227 0.000 1.063 218 M CA 0.645 56.079 55.300 0.222 0.000 1.119 218 M CB -1.198 31.519 32.600 0.195 0.000 1.377 218 M HN 0.310 nan 8.290 nan 0.000 0.415 219 W N 2.275 123.623 121.300 0.080 0.000 2.338 219 W HA -0.264 4.398 4.660 0.004 0.000 0.304 219 W C 1.394 177.987 176.519 0.125 0.000 1.212 219 W CA 1.848 59.244 57.345 0.086 0.000 1.264 219 W CB -0.747 28.749 29.460 0.060 0.000 1.142 219 W HN 0.359 nan 8.180 nan 0.000 0.512 220 N N 0.376 119.301 118.700 0.376 0.000 2.244 220 N HA -0.151 4.592 4.740 0.004 0.000 0.183 220 N C 1.837 177.438 175.510 0.151 0.000 1.016 220 N CA 1.880 55.087 53.050 0.260 0.000 0.866 220 N CB -0.424 38.209 38.487 0.243 0.000 0.980 220 N HN 0.114 nan 8.380 nan 0.000 0.430 221 I N 0.208 120.867 120.570 0.148 0.000 2.315 221 I HA -0.126 4.047 4.170 0.004 0.000 0.248 221 I C 2.452 178.676 176.117 0.178 0.000 1.117 221 I CA 0.745 62.144 61.300 0.165 0.000 1.404 221 I CB -0.550 37.565 38.000 0.191 0.000 1.071 221 I HN 0.219 nan 8.210 nan 0.000 0.419 222 G N 1.490 110.329 108.800 0.066 0.000 2.446 222 G HA2 -0.234 3.729 3.960 0.004 0.000 0.217 222 G HA3 -0.234 3.729 3.960 0.004 0.000 0.217 222 G C 1.680 176.606 174.900 0.044 0.000 1.168 222 G CA 0.735 45.838 45.100 0.006 0.000 0.771 222 G HN 0.301 nan 8.290 nan 0.000 0.551 223 I N 0.526 121.081 120.570 -0.024 0.000 2.179 223 I HA -0.146 4.027 4.170 0.004 0.000 0.242 223 I C 2.716 178.945 176.117 0.185 0.000 1.088 223 I CA 0.814 62.143 61.300 0.049 0.000 1.357 223 I CB -0.246 37.839 38.000 0.142 0.000 1.051 223 I HN 0.165 nan 8.210 nan 0.000 0.409 224 I N 0.904 121.586 120.570 0.187 0.000 2.163 224 I HA -0.332 3.840 4.170 0.004 0.000 0.243 224 I C 2.820 179.053 176.117 0.193 0.000 1.085 224 I CA 1.543 62.954 61.300 0.186 0.000 1.347 224 I CB -0.526 37.561 38.000 0.145 0.000 1.044 224 I HN 0.204 nan 8.210 nan 0.000 0.408 225 A N -0.013 122.950 122.820 0.239 0.000 1.902 225 A HA -0.289 4.034 4.320 0.004 0.000 0.217 225 A C 2.311 179.990 177.584 0.159 0.000 1.181 225 A CA 1.597 53.782 52.037 0.247 0.000 0.623 225 A CB -1.123 18.116 19.000 0.398 0.000 0.818 225 A HN 0.539 nan 8.150 nan 0.000 0.443 226 Y N 0.047 120.378 120.300 0.052 0.000 2.181 226 Y HA -0.228 4.324 4.550 0.003 0.000 0.288 226 Y C 2.375 178.228 175.900 -0.079 0.000 1.146 226 Y CA 2.263 60.355 58.100 -0.014 0.000 1.164 226 Y CB -0.214 38.228 38.460 -0.029 0.000 0.982 226 Y HN 0.283 nan 8.280 nan 0.000 0.515 227 M N -0.743 118.991 119.600 0.222 0.000 2.200 227 M HA -0.174 4.308 4.480 0.004 0.000 0.265 227 M C 2.064 178.356 176.300 -0.013 0.000 1.066 227 M CA 1.385 56.770 55.300 0.142 0.000 1.127 227 M CB -0.302 32.441 32.600 0.240 0.000 1.379 227 M HN 0.294 nan 8.290 nan 0.000 0.420 228 L N -0.086 121.138 121.223 0.002 0.000 2.093 228 L HA -0.184 4.159 4.340 0.004 0.000 0.208 228 L C 2.214 178.951 176.870 -0.222 0.000 1.085 228 L CA 1.087 55.911 54.840 -0.027 0.000 0.755 228 L CB -0.397 41.687 42.059 0.041 0.000 0.904 228 L HN 0.319 nan 8.230 nan 0.000 0.435 229 L N -1.247 119.794 121.223 -0.302 0.000 2.249 229 L HA -0.063 4.280 4.340 0.004 0.000 0.207 229 L C 2.527 178.926 176.870 -0.785 0.000 1.090 229 L CA 1.426 55.996 54.840 -0.450 0.000 0.802 229 L CB -0.415 41.428 42.059 -0.360 0.000 0.947 229 L HN 0.385 nan 8.230 nan 0.000 0.453 230 T N -5.630 108.429 114.554 -0.825 0.000 3.015 230 T HA -0.010 4.342 4.350 0.004 0.000 0.250 230 T C 0.763 175.131 174.700 -0.554 0.000 1.057 230 T CA -0.007 61.627 62.100 -0.776 0.000 1.066 230 T CB -0.025 68.318 68.868 -0.875 0.000 0.959 230 T HN 0.360 nan 8.240 nan 0.000 0.488 231 H N 2.067 121.044 119.070 -0.155 0.000 2.820 231 H HA -0.137 4.424 4.556 0.009 0.000 0.295 231 H C -0.050 175.253 175.328 -0.042 0.000 1.187 231 H CA 1.160 57.157 56.048 -0.085 0.000 1.144 231 H CB -2.942 26.761 29.762 -0.098 0.000 1.354 231 H HN 0.792 nan 8.280 nan 0.000 0.395 232 T N -3.127 111.453 114.554 0.043 0.000 2.906 232 T HA 0.531 4.883 4.350 0.004 0.000 0.295 232 T C 0.135 174.947 174.700 0.187 0.000 1.061 232 T CA -0.376 61.785 62.100 0.102 0.000 1.000 232 T CB 2.955 71.874 68.868 0.086 0.000 1.103 232 T HN 0.263 nan 8.240 nan 0.000 0.486 233 S N 2.092 117.866 115.700 0.124 0.000 2.523 233 S HA 0.357 4.829 4.470 0.004 0.000 0.275 233 S C -1.282 173.246 174.600 -0.120 0.000 1.281 233 S CA -1.440 56.790 58.200 0.050 0.000 1.050 233 S CB 0.424 63.634 63.200 0.017 0.000 0.937 233 S HN 0.632 nan 8.310 nan 0.000 0.492 234 P HA 0.089 nan 4.420 nan 0.000 0.222 234 P C 0.286 177.036 177.300 -0.917 0.000 1.153 234 P CA 0.989 63.447 63.100 -1.071 0.000 0.798 234 P CB -0.007 30.645 31.700 -1.745 0.000 0.796 235 F N -2.027 117.771 119.950 -0.252 0.000 2.767 235 F HA 0.190 4.720 4.527 0.004 0.000 0.323 235 F C 1.077 176.795 175.800 -0.137 0.000 1.091 235 F CA -0.459 57.444 58.000 -0.163 0.000 1.192 235 F CB -0.138 38.806 39.000 -0.094 0.000 1.056 235 F HN -0.360 nan 8.300 nan 0.000 0.571 236 V N 1.405 121.311 119.914 -0.013 0.000 2.599 236 V HA 0.472 4.595 4.120 0.004 0.000 0.300 236 V C 0.667 176.742 176.094 -0.032 0.000 1.034 236 V CA 0.510 62.783 62.300 -0.045 0.000 1.115 236 V CB 0.371 32.158 31.823 -0.059 0.000 0.934 236 V HN 0.302 nan 8.190 nan 0.000 0.485 237 G N 4.095 112.869 108.800 -0.043 0.000 2.938 237 G HA2 0.359 4.321 3.960 0.004 0.000 0.258 237 G HA3 0.359 4.321 3.960 0.004 0.000 0.258 237 G C 0.391 175.270 174.900 -0.036 0.000 1.356 237 G CA -0.241 44.840 45.100 -0.032 0.000 1.052 237 G HN 0.594 nan 8.290 nan 0.000 0.550 238 E N -0.163 120.022 120.200 -0.025 0.000 2.268 238 E HA -0.001 4.351 4.350 0.004 0.000 0.195 238 E C 0.094 176.676 176.600 -0.030 0.000 0.995 238 E CA 1.188 57.576 56.400 -0.020 0.000 0.836 238 E CB 0.151 29.844 29.700 -0.011 0.000 0.763 238 E HN 0.626 nan 8.360 nan 0.000 0.491 239 D N -2.500 117.873 120.400 -0.046 0.000 2.643 239 D HA 0.085 4.727 4.640 0.004 0.000 0.283 239 D C 0.502 176.728 176.300 -0.124 0.000 1.242 239 D CA -0.673 53.288 54.000 -0.064 0.000 0.863 239 D CB -0.154 40.624 40.800 -0.036 0.000 1.382 239 D HN -0.387 nan 8.370 nan 0.000 0.444 240 N N -0.132 118.470 118.700 -0.164 0.000 2.069 240 N HA -0.194 4.549 4.740 0.004 0.000 0.191 240 N C 1.480 176.762 175.510 -0.380 0.000 1.031 240 N CA 1.540 54.369 53.050 -0.369 0.000 0.852 240 N CB -0.316 37.989 38.487 -0.302 0.000 1.018 240 N HN 0.642 nan 8.380 nan 0.000 0.423 241 Q N 0.843 120.585 119.800 -0.096 0.000 2.112 241 Q HA -0.203 4.140 4.340 0.004 0.000 0.206 241 Q C 1.882 177.891 176.000 0.015 0.000 0.987 241 Q CA 1.655 57.487 55.803 0.048 0.000 0.858 241 Q CB -0.050 28.727 28.738 0.066 0.000 0.905 241 Q HN 0.472 nan 8.270 nan 0.000 0.420 242 E N -0.909 119.273 120.200 -0.031 0.000 2.072 242 E HA -0.149 4.203 4.350 0.004 0.000 0.191 242 E C 1.798 178.381 176.600 -0.028 0.000 0.985 242 E CA 1.623 58.015 56.400 -0.012 0.000 0.801 242 E CB 0.043 29.734 29.700 -0.015 0.000 0.750 242 E HN 0.359 nan 8.360 nan 0.000 0.452 243 T N 0.350 114.831 114.554 -0.121 0.000 2.665 243 T HA -0.214 4.138 4.350 0.004 0.000 0.268 243 T C 1.444 176.099 174.700 -0.076 0.000 1.035 243 T CA 1.740 63.756 62.100 -0.141 0.000 1.151 243 T CB -0.514 68.183 68.868 -0.285 0.000 0.862 243 T HN 0.279 nan 8.240 nan 0.000 0.438 244 Y N 1.242 121.533 120.300 -0.015 0.000 2.181 244 Y HA 0.033 4.586 4.550 0.006 0.000 0.288 244 Y C 2.285 178.168 175.900 -0.027 0.000 1.146 244 Y CA -0.018 58.058 58.100 -0.040 0.000 1.164 244 Y CB -1.046 37.392 38.460 -0.035 0.000 0.982 244 Y HN 0.175 nan 8.280 nan 0.000 0.515 245 L N -0.246 121.065 121.223 0.146 0.000 2.083 245 L HA -0.251 4.091 4.340 0.004 0.000 0.209 245 L C 2.043 178.971 176.870 0.097 0.000 1.083 245 L CA 1.240 56.138 54.840 0.096 0.000 0.752 245 L CB -0.469 41.633 42.059 0.073 0.000 0.899 245 L HN 0.259 nan 8.230 nan 0.000 0.433 246 N N 0.172 118.941 118.700 0.115 0.000 2.216 246 N HA -0.093 4.649 4.740 0.004 0.000 0.183 246 N C 1.889 177.542 175.510 0.237 0.000 1.017 246 N CA 1.253 54.423 53.050 0.200 0.000 0.861 246 N CB -0.081 38.560 38.487 0.256 0.000 0.986 246 N HN 0.330 nan 8.380 nan 0.000 0.428 247 I N 0.980 121.569 120.570 0.031 0.000 2.193 247 I HA -0.215 3.958 4.170 0.004 0.000 0.240 247 I C 2.255 178.317 176.117 -0.091 0.000 1.084 247 I CA 1.045 62.196 61.300 -0.249 0.000 1.365 247 I CB -0.334 37.486 38.000 -0.300 0.000 1.064 247 I HN 0.117 nan 8.210 nan 0.000 0.410 248 S N 0.182 115.859 115.700 -0.038 0.000 2.423 248 S HA -0.196 4.277 4.470 0.004 0.000 0.231 248 S C 1.778 176.392 174.600 0.023 0.000 1.014 248 S CA 0.887 59.066 58.200 -0.035 0.000 0.965 248 S CB -0.419 62.766 63.200 -0.025 0.000 0.785 248 S HN 0.528 nan 8.310 nan 0.000 0.495 249 Q N 0.492 120.334 119.800 0.072 0.000 2.356 249 Q HA 0.321 4.663 4.340 0.004 0.000 0.205 249 Q C -0.110 175.977 176.000 0.146 0.000 0.901 249 Q CA 0.141 55.999 55.803 0.092 0.000 0.938 249 Q CB 0.385 29.172 28.738 0.083 0.000 1.081 249 Q HN 0.364 nan 8.270 nan 0.000 0.517 250 V N 2.561 122.609 119.914 0.223 0.000 5.830 250 V HA -0.240 3.883 4.120 0.004 0.000 0.274 250 V C -0.147 176.114 176.094 0.278 0.000 0.632 250 V CA 0.865 63.389 62.300 0.372 0.000 0.594 250 V CB -1.875 30.158 31.823 0.351 0.000 0.249 250 V HN 0.534 nan 8.190 nan 0.000 0.697 251 N N 1.395 120.246 118.700 0.252 0.000 2.602 251 N HA 0.384 5.126 4.740 0.004 0.000 0.238 251 N C -0.551 174.941 175.510 -0.031 0.000 1.084 251 N CA -0.028 53.088 53.050 0.109 0.000 0.952 251 N CB 1.319 39.865 38.487 0.097 0.000 1.244 251 N HN 0.463 nan 8.380 nan 0.000 0.512 252 V N 2.035 121.840 119.914 -0.182 0.000 2.628 252 V HA 0.160 4.283 4.120 0.004 0.000 0.306 252 V C 0.032 175.805 176.094 -0.537 0.000 1.045 252 V CA -1.041 60.922 62.300 -0.562 0.000 0.905 252 V CB 1.887 33.182 31.823 -0.880 0.000 0.997 252 V HN 0.480 nan 8.190 nan 0.000 0.436 253 D N 2.301 122.442 120.400 -0.431 0.000 2.338 253 D HA 0.168 4.811 4.640 0.004 0.000 0.255 253 D C -0.414 175.732 176.300 -0.257 0.000 1.237 253 D CA 0.263 54.143 54.000 -0.200 0.000 0.883 253 D CB 0.470 41.260 40.800 -0.017 0.000 1.087 253 D HN 0.471 nan 8.370 nan 0.000 0.485 254 Y N 1.645 121.900 120.300 -0.076 0.000 2.696 254 Y HA 0.155 4.708 4.550 0.005 0.000 0.260 254 Y C 1.046 176.829 175.900 -0.194 0.000 1.165 254 Y CA -0.585 57.276 58.100 -0.399 0.000 1.189 254 Y CB -0.426 37.740 38.460 -0.490 0.000 1.180 254 Y HN 0.308 nan 8.280 nan 0.000 0.538 255 S N 0.063 115.822 115.700 0.099 0.000 2.566 255 S HA -0.087 4.386 4.470 0.004 0.000 0.280 255 S C 1.371 176.057 174.600 0.143 0.000 1.343 255 S CA 0.046 58.302 58.200 0.094 0.000 1.036 255 S CB 0.855 64.101 63.200 0.076 0.000 0.866 255 S HN 0.655 nan 8.310 nan 0.000 0.526 256 E N 0.214 120.469 120.200 0.092 0.000 2.219 256 E HA -0.217 4.136 4.350 0.004 0.000 0.198 256 E C 1.776 178.434 176.600 0.096 0.000 0.998 256 E CA 1.295 57.752 56.400 0.094 0.000 0.818 256 E CB -0.386 29.345 29.700 0.051 0.000 0.741 256 E HN 0.751 nan 8.360 nan 0.000 0.477 257 E N 0.907 121.155 120.200 0.080 0.000 2.028 257 E HA -0.150 4.203 4.350 0.004 0.000 0.191 257 E C 2.090 178.716 176.600 0.043 0.000 0.988 257 E CA 1.894 58.324 56.400 0.050 0.000 0.799 257 E CB -0.987 28.736 29.700 0.038 0.000 0.755 257 E HN 0.590 nan 8.360 nan 0.000 0.447 258 T N -0.376 114.230 114.554 0.087 0.000 2.821 258 T HA 0.035 4.387 4.350 0.004 0.000 0.267 258 T C 1.094 175.705 174.700 -0.148 0.000 1.046 258 T CA 1.228 63.332 62.100 0.007 0.000 1.139 258 T CB -0.360 68.570 68.868 0.103 0.000 0.871 258 T HN 0.337 nan 8.240 nan 0.000 0.454 259 F N 1.644 121.550 119.950 -0.073 0.000 2.660 259 F HA 0.221 4.752 4.527 0.006 0.000 0.302 259 F C 2.281 178.045 175.800 -0.060 0.000 1.103 259 F CA -0.560 57.392 58.000 -0.081 0.000 1.340 259 F CB -0.405 38.569 39.000 -0.044 0.000 1.048 259 F HN 0.131 nan 8.300 nan 0.000 0.551 260 S N -0.636 115.083 115.700 0.031 0.000 2.399 260 S HA -0.170 4.302 4.470 0.004 0.000 0.231 260 S C 1.779 176.373 174.600 -0.010 0.000 1.022 260 S CA 1.389 59.601 58.200 0.020 0.000 0.983 260 S CB -0.689 62.516 63.200 0.009 0.000 0.803 260 S HN 0.314 nan 8.310 nan 0.000 0.480 261 S N 0.022 115.688 115.700 -0.057 0.000 2.575 261 S HA 0.498 4.970 4.470 0.004 0.000 0.237 261 S C -0.023 174.525 174.600 -0.086 0.000 0.975 261 S CA -0.661 57.505 58.200 -0.056 0.000 0.960 261 S CB 0.111 63.279 63.200 -0.054 0.000 0.822 261 S HN 0.254 nan 8.310 nan 0.000 0.472 262 V N 2.919 122.770 119.914 -0.106 0.000 2.483 262 V HA 0.625 4.747 4.120 0.004 0.000 0.295 262 V C 0.497 176.582 176.094 -0.015 0.000 1.035 262 V CA -0.709 61.517 62.300 -0.123 0.000 0.896 262 V CB 1.718 33.348 31.823 -0.322 0.000 0.986 262 V HN 0.588 nan 8.190 nan 0.000 0.447 263 S N 2.780 118.457 115.700 -0.038 0.000 2.601 263 S HA 0.215 4.687 4.470 0.004 0.000 0.271 263 S C 0.805 175.380 174.600 -0.042 0.000 1.305 263 S CA -0.177 58.014 58.200 -0.015 0.000 1.022 263 S CB 1.566 64.779 63.200 0.021 0.000 0.940 263 S HN 0.668 nan 8.310 nan 0.000 0.525 264 Q N 1.692 121.484 119.800 -0.013 0.000 2.077 264 Q HA -0.106 4.236 4.340 0.004 0.000 0.206 264 Q C 1.721 177.690 176.000 -0.050 0.000 0.989 264 Q CA 2.092 57.879 55.803 -0.027 0.000 0.853 264 Q CB -0.840 27.894 28.738 -0.006 0.000 0.907 264 Q HN 0.871 nan 8.270 nan 0.000 0.418 265 L N -0.474 120.737 121.223 -0.020 0.000 2.042 265 L HA -0.229 4.113 4.340 0.004 0.000 0.210 265 L C 2.383 179.059 176.870 -0.323 0.000 1.076 265 L CA 1.256 56.115 54.840 0.032 0.000 0.749 265 L CB -0.790 41.407 42.059 0.230 0.000 0.893 265 L HN 0.344 nan 8.230 nan 0.000 0.432 266 A N -0.572 121.751 122.820 -0.828 0.000 1.933 266 A HA -0.192 4.131 4.320 0.004 0.000 0.218 266 A C 2.341 179.590 177.584 -0.558 0.000 1.175 266 A CA 2.240 53.416 52.037 -1.434 0.000 0.628 266 A CB -0.879 17.372 19.000 -1.248 0.000 0.814 266 A HN 0.413 nan 8.150 nan 0.000 0.444 267 T N 0.477 114.889 114.554 -0.238 0.000 2.720 267 T HA -0.139 4.213 4.350 0.004 0.000 0.268 267 T C 1.462 176.070 174.700 -0.152 0.000 1.037 267 T CA 1.555 63.593 62.100 -0.103 0.000 1.144 267 T CB -0.417 68.383 68.868 -0.112 0.000 0.864 267 T HN 0.489 nan 8.240 nan 0.000 0.444 268 D N 0.465 120.806 120.400 -0.100 0.000 2.117 268 D HA -0.038 4.604 4.640 0.004 0.000 0.198 268 D C 1.751 178.054 176.300 0.004 0.000 0.982 268 D CA 0.683 54.680 54.000 -0.006 0.000 0.828 268 D CB -0.473 40.421 40.800 0.156 0.000 0.967 268 D HN 0.365 nan 8.370 nan 0.000 0.464 269 F N 1.643 121.415 119.950 -0.296 0.000 2.069 269 F HA -0.171 4.359 4.527 0.004 0.000 0.298 269 F C 2.216 177.910 175.800 -0.177 0.000 1.113 269 F CA 1.284 59.016 58.000 -0.447 0.000 1.214 269 F CB -0.282 38.384 39.000 -0.557 0.000 0.978 269 F HN -0.160 nan 8.300 nan 0.000 0.474 270 I N 0.273 120.847 120.570 0.007 0.000 2.142 270 I HA -0.341 3.832 4.170 0.004 0.000 0.240 270 I C 2.386 178.477 176.117 -0.043 0.000 1.078 270 I CA 1.709 63.028 61.300 0.031 0.000 1.343 270 I CB -0.774 37.354 38.000 0.213 0.000 1.046 270 I HN 0.251 nan 8.210 nan 0.000 0.405 271 Q N 0.313 120.061 119.800 -0.087 0.000 2.291 271 Q HA -0.169 4.174 4.340 0.004 0.000 0.206 271 Q C 2.328 178.284 176.000 -0.074 0.000 0.976 271 Q CA 1.786 57.514 55.803 -0.125 0.000 0.875 271 Q CB -0.125 28.421 28.738 -0.321 0.000 0.927 271 Q HN 0.629 nan 8.270 nan 0.000 0.450 272 S N -0.138 115.507 115.700 -0.091 0.000 2.414 272 S HA -0.033 4.440 4.470 0.004 0.000 0.227 272 S C 1.833 176.394 174.600 -0.066 0.000 1.022 272 S CA 0.448 58.613 58.200 -0.059 0.000 0.958 272 S CB -0.169 63.008 63.200 -0.038 0.000 0.797 272 S HN 0.270 nan 8.310 nan 0.000 0.493 273 L N 0.428 121.564 121.223 -0.144 0.000 2.127 273 L HA 0.278 4.621 4.340 0.004 0.000 0.203 273 L C 0.919 177.797 176.870 0.012 0.000 1.080 273 L CA 0.616 55.401 54.840 -0.091 0.000 0.768 273 L CB -0.317 41.621 42.059 -0.202 0.000 0.924 273 L HN 0.252 nan 8.230 nan 0.000 0.444 274 L N 2.545 123.736 121.223 -0.053 0.000 2.437 274 L HA 0.162 4.504 4.340 0.004 0.000 0.243 274 L C -0.350 176.624 176.870 0.174 0.000 1.346 274 L CA -0.397 54.389 54.840 -0.090 0.000 1.233 274 L CB -0.440 41.496 42.059 -0.204 0.000 1.436 274 L HN 0.035 nan 8.230 nan 0.000 0.416 275 V N -2.210 117.887 119.914 0.305 0.000 2.914 275 V HA 0.393 4.515 4.120 0.004 0.000 0.314 275 V C 0.873 177.158 176.094 0.317 0.000 1.084 275 V CA -0.967 61.499 62.300 0.277 0.000 0.963 275 V CB 2.395 34.306 31.823 0.148 0.000 1.025 275 V HN 0.408 nan 8.190 nan 0.000 0.432 276 K N 1.944 122.470 120.400 0.210 0.000 2.009 276 K HA -0.122 4.200 4.320 0.004 0.000 0.210 276 K C 1.064 177.683 176.600 0.033 0.000 1.049 276 K CA 1.714 58.062 56.287 0.101 0.000 0.929 276 K CB -0.117 32.422 32.500 0.066 0.000 0.714 276 K HN 0.870 nan 8.250 nan 0.000 0.440 277 N N 1.255 119.985 118.700 0.049 0.000 2.405 277 N HA 0.028 4.771 4.740 0.004 0.000 0.260 277 N C -2.023 173.509 175.510 0.037 0.000 1.152 277 N CA -1.821 51.243 53.050 0.024 0.000 0.948 277 N CB 1.344 39.847 38.487 0.027 0.000 1.111 277 N HN 0.060 nan 8.380 nan 0.000 0.485 278 P HA -0.152 nan 4.420 nan 0.000 0.221 278 P C 0.864 178.186 177.300 0.037 0.000 1.145 278 P CA 0.770 63.886 63.100 0.027 0.000 0.795 278 P CB 0.320 32.013 31.700 -0.012 0.000 0.775 279 E N 0.314 120.529 120.200 0.025 0.000 2.338 279 E HA -0.117 4.235 4.350 0.004 0.000 0.197 279 E C 1.586 178.209 176.600 0.037 0.000 1.007 279 E CA 0.853 57.269 56.400 0.026 0.000 0.849 279 E CB -0.781 28.930 29.700 0.017 0.000 0.774 279 E HN 0.187 nan 8.360 nan 0.000 0.506 280 K N 0.068 120.495 120.400 0.045 0.000 2.374 280 K HA 0.239 4.562 4.320 0.004 0.000 0.196 280 K C 0.657 177.291 176.600 0.058 0.000 1.023 280 K CA -0.019 56.297 56.287 0.048 0.000 1.103 280 K CB 0.135 32.663 32.500 0.047 0.000 0.848 280 K HN 0.244 nan 8.250 nan 0.000 0.528 281 R N 2.339 122.881 120.500 0.069 0.000 2.390 281 R HA 0.156 4.498 4.340 0.004 0.000 0.291 281 R C -2.129 174.212 176.300 0.069 0.000 1.070 281 R CA -1.463 54.681 56.100 0.074 0.000 1.014 281 R CB 0.172 30.536 30.300 0.105 0.000 1.007 281 R HN -0.012 nan 8.270 nan 0.000 0.466 282 P HA 0.006 nan 4.420 nan 0.000 0.274 282 P C -0.251 177.113 177.300 0.107 0.000 1.231 282 P CA -0.373 62.775 63.100 0.080 0.000 0.790 282 P CB 0.735 32.484 31.700 0.081 0.000 0.951 283 T N -1.484 113.148 114.554 0.130 0.000 2.748 283 T HA 0.242 4.594 4.350 0.004 0.000 0.304 283 T C 1.572 176.397 174.700 0.208 0.000 1.041 283 T CA 0.073 62.281 62.100 0.179 0.000 1.033 283 T CB 0.012 68.989 68.868 0.182 0.000 0.995 283 T HN 0.435 nan 8.240 nan 0.000 0.536 284 A N -0.014 122.969 122.820 0.272 0.000 1.902 284 A HA -0.082 4.241 4.320 0.004 0.000 0.217 284 A C 2.338 180.062 177.584 0.234 0.000 1.181 284 A CA 1.967 54.160 52.037 0.259 0.000 0.623 284 A CB -1.233 17.929 19.000 0.271 0.000 0.818 284 A HN 1.058 nan 8.150 nan 0.000 0.443 285 E N -0.148 120.221 120.200 0.282 0.000 2.049 285 E HA -0.215 4.137 4.350 0.004 0.000 0.198 285 E C 1.814 178.478 176.600 0.108 0.000 1.007 285 E CA 1.752 58.238 56.400 0.144 0.000 0.809 285 E CB -0.286 29.552 29.700 0.229 0.000 0.749 285 E HN 0.643 nan 8.360 nan 0.000 0.450 286 I N 0.301 120.956 120.570 0.142 0.000 2.286 286 I HA -0.326 3.847 4.170 0.004 0.000 0.248 286 I C 2.516 178.741 176.117 0.180 0.000 1.115 286 I CA 0.622 62.002 61.300 0.134 0.000 1.392 286 I CB -0.201 37.874 38.000 0.125 0.000 1.065 286 I HN 0.375 nan 8.210 nan 0.000 0.418 287 C N 0.548 119.973 119.300 0.208 0.000 2.413 287 C HA -0.158 4.305 4.460 0.004 0.000 0.277 287 C C 2.650 177.841 174.990 0.335 0.000 1.265 287 C CA 0.725 59.932 59.018 0.314 0.000 1.752 287 C CB -1.013 26.909 27.740 0.303 0.000 1.998 287 C HN 0.459 nan 8.230 nan 0.000 0.489 288 L N 0.134 121.472 121.223 0.192 0.000 2.362 288 L HA -0.087 4.255 4.340 0.004 0.000 0.219 288 L C 2.173 179.108 176.870 0.108 0.000 1.134 288 L CA 1.052 55.958 54.840 0.110 0.000 0.807 288 L CB -0.310 41.752 42.059 0.005 0.000 0.927 288 L HN 0.261 nan 8.230 nan 0.000 0.447 289 S N -2.692 113.091 115.700 0.139 0.000 2.540 289 S HA 0.044 4.517 4.470 0.004 0.000 0.218 289 S C 0.599 175.290 174.600 0.151 0.000 0.977 289 S CA -0.385 57.880 58.200 0.109 0.000 0.918 289 S CB -0.259 62.986 63.200 0.074 0.000 0.806 289 S HN 0.327 nan 8.310 nan 0.000 0.496 290 H N 1.861 121.035 119.070 0.173 0.000 2.964 290 H HA 0.141 4.700 4.556 0.005 0.000 0.328 290 H C 1.120 176.565 175.328 0.195 0.000 1.030 290 H CA 0.488 56.677 56.048 0.235 0.000 1.445 290 H CB 0.794 30.817 29.762 0.435 0.000 1.449 290 H HN 0.068 nan 8.280 nan 0.000 0.581 291 S N 4.159 119.844 115.700 -0.025 0.000 2.392 291 S HA -0.228 4.245 4.470 0.004 0.000 0.232 291 S C 1.761 176.552 174.600 0.318 0.000 1.041 291 S CA 1.399 59.666 58.200 0.110 0.000 1.026 291 S CB -0.376 62.835 63.200 0.018 0.000 0.845 291 S HN 0.832 nan 8.310 nan 0.000 0.465 292 W N 2.131 123.673 121.300 0.403 0.000 2.331 292 W HA -0.072 4.589 4.660 0.002 0.000 0.291 292 W C 1.321 177.878 176.519 0.064 0.000 1.214 292 W CA 1.031 58.499 57.345 0.206 0.000 1.228 292 W CB -0.473 29.060 29.460 0.122 0.000 1.135 292 W HN 0.262 nan 8.180 nan 0.000 0.537 293 L N 0.866 122.079 121.223 -0.017 0.000 2.592 293 L HA 0.083 4.425 4.340 0.004 0.000 0.227 293 L C 0.662 177.468 176.870 -0.106 0.000 1.127 293 L CA 0.080 54.772 54.840 -0.248 0.000 0.884 293 L CB -0.741 41.202 42.059 -0.193 0.000 1.065 293 L HN -0.263 nan 8.230 nan 0.000 0.457 294 Q N 1.873 121.674 119.800 0.000 0.000 2.323 294 Q HA 0.296 4.639 4.340 0.004 0.000 0.257 294 Q C -0.645 175.382 176.000 0.045 0.000 1.022 294 Q CA 0.539 56.364 55.803 0.037 0.000 0.919 294 Q CB 1.473 30.252 28.738 0.068 0.000 1.220 294 Q HN 0.290 nan 8.270 nan 0.000 0.427 295 Q N 1.767 121.599 119.800 0.053 0.000 2.359 295 Q HA 0.367 4.709 4.340 0.004 0.000 0.274 295 Q C -1.502 174.610 176.000 0.187 0.000 1.074 295 Q CA -0.551 55.303 55.803 0.086 0.000 0.810 295 Q CB 2.391 31.127 28.738 -0.003 0.000 1.342 295 Q HN 0.687 nan 8.270 nan 0.000 0.427 296 W N 3.193 124.497 121.300 0.007 0.000 2.390 296 W HA 0.242 4.905 4.660 0.005 0.000 0.312 296 W C -0.764 175.780 176.519 0.041 0.000 1.123 296 W CA -0.310 57.047 57.345 0.019 0.000 1.202 296 W CB 1.347 30.825 29.460 0.031 0.000 1.251 296 W HN 0.719 nan 8.180 nan 0.000 0.511 297 D N 4.170 124.322 120.400 -0.413 0.000 2.371 297 D HA -0.024 4.618 4.640 0.004 0.000 0.256 297 D C 1.063 177.249 176.300 -0.191 0.000 1.193 297 D CA -0.025 53.814 54.000 -0.268 0.000 0.881 297 D CB 0.431 41.017 40.800 -0.358 0.000 1.143 297 D HN 0.313 nan 8.370 nan 0.000 0.473 298 F N 2.707 122.629 119.950 -0.046 0.000 2.699 298 F HA 0.074 4.603 4.527 0.003 0.000 0.298 298 F C 1.358 177.177 175.800 0.032 0.000 1.154 298 F CA 0.348 58.389 58.000 0.067 0.000 1.457 298 F CB 0.085 39.128 39.000 0.072 0.000 1.106 298 F HN 0.277 nan 8.300 nan 0.000 0.585 299 E N 0.811 120.674 120.200 -0.561 0.000 2.358 299 E HA -0.041 4.312 4.350 0.004 0.000 0.195 299 E C 0.022 176.490 176.600 -0.219 0.000 1.010 299 E CA 0.209 56.314 56.400 -0.491 0.000 0.856 299 E CB -0.413 29.016 29.700 -0.450 0.000 0.795 299 E HN 0.498 nan 8.360 nan 0.000 0.504 300 N N 0.639 119.239 118.700 -0.167 0.000 2.513 300 N HA 0.206 4.948 4.740 0.004 0.000 0.274 300 N C 0.518 176.145 175.510 0.195 0.000 1.189 300 N CA 0.041 53.062 53.050 -0.049 0.000 0.975 300 N CB 0.782 39.105 38.487 -0.274 0.000 1.157 300 N HN -0.021 nan 8.380 nan 0.000 0.465 301 L N 0.000 121.329 121.223 0.177 0.000 2.949 301 L HA 0.000 4.343 4.340 0.004 0.000 0.249 301 L CA 0.000 54.946 54.840 0.177 0.000 0.813 301 L CB 0.000 42.117 42.059 0.097 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502