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 3dty_1_D DATA FIRST_RESID 8 DATA SEQUENCE IPQPIRWAXV GGGSXSQIGY IHRCAALRDN TFVLVAGAFD IDPIRGSAFG DATA SEQUENCE EQLGVDSERC YADYLSXFEQ EARRADGIQA VSIATPNGTH YSITKAALEA DATA SEQUENCE GLHVVCEKPL CFTVEQAENL RELSHKHNRI VGVTYGYAGH QLIEQAREXI DATA SEQUENCE AAGELGDVRX VHXQFAHGFH SAXXXXXXXX XXXXXXXXXX GPSYVLGDVG DATA SEQUENCE THPLYLSEVX LPDLKIKRLX CSRQSFVASR APLEDNAYTL XEYEGGAXGX DATA SEQUENCE VWSSAVNAGS XHGQKIRVIG SRASLEWWDE RPNQLSFEVQ GQPAQILERG DATA SEQUENCE XGYLHPNALI DDRIGGGHPE GLFEAWANLY YRFALAXDAT DRSDXXALSA DATA SEQUENCE VRYPGIDAGV EGVRWVERCV LSADNDSIWV AYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.100 176.117 -0.028 0.000 1.063 8 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 8 I CB 0.000 37.925 38.000 -0.124 0.000 1.214 9 P HA -0.074 nan 4.420 nan 0.000 0.216 9 P C -0.007 177.283 177.300 -0.017 0.000 1.150 9 P CA 1.329 64.420 63.100 -0.014 0.000 0.837 9 P CB 0.495 32.187 31.700 -0.013 0.000 0.786 10 Q N 0.541 120.323 119.800 -0.030 0.000 2.337 10 Q HA 0.384 4.570 4.340 -0.257 0.000 0.266 10 Q C -2.411 173.557 176.000 -0.052 0.000 1.023 10 Q CA -2.365 53.422 55.803 -0.027 0.000 0.829 10 Q CB 1.918 30.646 28.738 -0.017 0.000 1.306 10 Q HN 0.215 nan 8.270 nan 0.000 0.449 11 P HA 0.141 nan 4.420 nan 0.000 0.269 11 P C -0.174 177.078 177.300 -0.079 0.000 1.209 11 P CA -0.033 63.025 63.100 -0.069 0.000 0.776 11 P CB 0.852 32.554 31.700 0.003 0.000 0.876 12 I N 3.201 123.645 120.570 -0.211 0.000 2.471 12 I HA 0.109 4.125 4.170 -0.257 0.000 0.286 12 I C 1.423 177.623 176.117 0.137 0.000 1.079 12 I CA -0.267 60.953 61.300 -0.134 0.000 1.398 12 I CB 0.210 37.943 38.000 -0.445 0.000 1.403 12 I HN 0.133 nan 8.210 nan 0.000 0.530 13 R N 5.400 126.007 120.500 0.178 0.000 2.399 13 R HA 0.075 4.261 4.340 -0.257 0.000 0.324 13 R C -0.922 175.622 176.300 0.407 0.000 1.030 13 R CA -0.011 56.241 56.100 0.253 0.000 0.984 13 R CB 0.398 30.797 30.300 0.167 0.000 0.961 13 R HN 0.520 nan 8.270 nan 0.000 0.433 14 W N 2.532 123.980 121.300 0.247 0.000 2.799 14 W HA 0.606 5.107 4.660 -0.264 0.000 0.349 14 W C -1.271 175.363 176.519 0.192 0.000 1.100 14 W CA -0.542 56.966 57.345 0.272 0.000 1.174 14 W CB 1.466 31.172 29.460 0.411 0.000 1.427 14 W HN 0.597 nan 8.180 nan 0.000 0.547 18 G N 3.258 111.982 108.800 -0.127 0.000 2.593 18 G HA2 0.379 4.186 3.960 -0.257 0.000 0.237 18 G HA3 0.379 4.186 3.960 -0.257 0.000 0.237 18 G C 0.919 175.832 174.900 0.022 0.000 1.312 18 G CA 0.587 45.663 45.100 -0.039 0.000 0.896 18 G HN 2.617 nan 8.290 nan 0.000 0.574 19 G N -0.957 107.853 108.800 0.016 0.000 2.295 19 G HA2 0.265 4.071 3.960 -0.257 0.000 0.287 19 G HA3 0.265 4.071 3.960 -0.257 0.000 0.287 19 G C 1.559 176.439 174.900 -0.033 0.000 1.055 19 G CA 1.176 46.305 45.100 0.049 0.000 0.922 19 G HN 2.311 nan 8.290 nan 0.000 0.503 20 G N -0.564 108.069 108.800 -0.277 0.000 2.714 20 G HA2 0.634 4.440 3.960 -0.257 0.000 0.197 20 G HA3 0.634 4.440 3.960 -0.257 0.000 0.197 20 G C 0.971 175.228 174.900 -1.072 0.000 1.449 20 G CA 0.788 45.247 45.100 -1.068 0.000 1.065 20 G HN 1.261 nan 8.290 nan 0.000 0.575 24 Q N 3.119 122.970 119.800 0.085 0.000 2.224 24 Q HA -0.004 4.182 4.340 -0.257 0.000 0.203 24 Q C 1.622 177.706 176.000 0.139 0.000 0.970 24 Q CA 1.534 57.413 55.803 0.126 0.000 0.865 24 Q CB -0.060 28.714 28.738 0.060 0.000 0.922 24 Q HN 0.832 nan 8.270 nan 0.000 0.445 25 I N 0.329 120.972 120.570 0.121 0.000 2.179 25 I HA -0.200 3.816 4.170 -0.257 0.000 0.242 25 I C 2.343 178.631 176.117 0.284 0.000 1.088 25 I CA 1.229 62.624 61.300 0.158 0.000 1.357 25 I CB -0.588 37.538 38.000 0.210 0.000 1.051 25 I HN 0.265 nan 8.210 nan 0.000 0.409 26 G N -0.252 108.702 108.800 0.256 0.000 2.422 26 G HA2 -0.321 3.485 3.960 -0.257 0.000 0.218 26 G HA3 -0.321 3.485 3.960 -0.257 0.000 0.218 26 G C 1.612 176.727 174.900 0.358 0.000 1.146 26 G CA 0.586 45.866 45.100 0.299 0.000 0.769 26 G HN 0.308 nan 8.290 nan 0.000 0.547 27 Y N 0.939 121.351 120.300 0.186 0.000 2.114 27 Y HA -0.047 4.349 4.550 -0.257 0.000 0.284 27 Y C 2.465 178.469 175.900 0.172 0.000 1.143 27 Y CA 1.513 59.721 58.100 0.181 0.000 1.135 27 Y CB -0.335 38.217 38.460 0.153 0.000 0.980 27 Y HN 0.185 nan 8.280 nan 0.000 0.499 28 I N -0.831 119.742 120.570 0.005 0.000 2.394 28 I HA -0.336 3.680 4.170 -0.257 0.000 0.251 28 I C 2.378 178.338 176.117 -0.262 0.000 1.136 28 I CA 1.245 62.368 61.300 -0.295 0.000 1.425 28 I CB -0.403 37.022 38.000 -0.959 0.000 1.079 28 I HN 0.335 nan 8.210 nan 0.000 0.425 29 H N 1.067 120.099 119.070 -0.065 0.000 2.293 29 H HA -0.128 4.276 4.556 -0.254 0.000 0.300 29 H C 2.388 177.682 175.328 -0.057 0.000 1.082 29 H CA 1.736 57.882 56.048 0.163 0.000 1.308 29 H CB -0.081 29.920 29.762 0.398 0.000 1.375 29 H HN 0.358 nan 8.280 nan 0.000 0.495 30 R N -0.201 120.445 120.500 0.243 0.000 2.081 30 R HA -0.123 4.063 4.340 -0.257 0.000 0.235 30 R C 2.744 178.983 176.300 -0.103 0.000 1.131 30 R CA 1.371 57.579 56.100 0.179 0.000 0.960 30 R CB -0.534 29.907 30.300 0.236 0.000 0.856 30 R HN 0.274 nan 8.270 nan 0.000 0.436 31 C N 0.187 119.357 119.300 -0.217 0.000 2.413 31 C HA -0.114 4.192 4.460 -0.257 0.000 0.276 31 C C 2.976 177.869 174.990 -0.162 0.000 1.248 31 C CA 0.893 59.766 59.018 -0.242 0.000 1.742 31 C CB -1.001 26.559 27.740 -0.300 0.000 2.017 31 C HN 0.607 nan 8.230 nan 0.000 0.481 32 A N 0.341 123.051 122.820 -0.183 0.000 1.855 32 A HA 0.117 4.283 4.320 -0.257 0.000 0.215 32 A C 2.370 179.708 177.584 -0.410 0.000 1.191 32 A CA 2.022 53.944 52.037 -0.192 0.000 0.613 32 A CB -1.013 17.960 19.000 -0.044 0.000 0.829 32 A HN 0.559 nan 8.150 nan 0.000 0.442 33 A N -0.275 121.991 122.820 -0.923 0.000 1.898 33 A HA 0.009 4.175 4.320 -0.257 0.000 0.216 33 A C 2.050 179.462 177.584 -0.286 0.000 1.181 33 A CA 1.464 52.918 52.037 -0.972 0.000 0.620 33 A CB -0.589 17.178 19.000 -2.055 0.000 0.819 33 A HN 0.470 nan 8.150 nan 0.000 0.442 34 L N -1.005 120.088 121.223 -0.216 0.000 2.478 34 L HA 0.055 4.241 4.340 -0.257 0.000 0.223 34 L C 1.438 178.302 176.870 -0.010 0.000 1.140 34 L CA -0.098 54.725 54.840 -0.029 0.000 0.842 34 L CB -0.346 41.721 42.059 0.013 0.000 0.953 34 L HN 0.294 nan 8.230 nan 0.000 0.452 35 R N 1.445 121.923 120.500 -0.037 0.000 2.522 35 R HA -0.067 4.119 4.340 -0.257 0.000 0.284 35 R C 0.082 176.384 176.300 0.004 0.000 1.032 35 R CA 0.342 56.428 56.100 -0.022 0.000 1.049 35 R CB 0.167 30.451 30.300 -0.028 0.000 0.956 35 R HN 0.209 nan 8.270 nan 0.000 0.422 36 D N 2.762 123.155 120.400 -0.012 0.000 2.983 36 D HA -0.263 4.223 4.640 -0.257 0.000 0.225 36 D C -0.617 175.692 176.300 0.014 0.000 1.174 36 D CA 1.117 55.109 54.000 -0.014 0.000 0.831 36 D CB -1.055 39.718 40.800 -0.045 0.000 1.104 36 D HN 0.846 nan 8.370 nan 0.000 0.421 37 N N -1.287 117.429 118.700 0.026 0.000 2.727 37 N HA -0.192 4.394 4.740 -0.257 0.000 0.249 37 N C 0.896 176.430 175.510 0.039 0.000 1.048 37 N CA 1.376 54.449 53.050 0.040 0.000 0.714 37 N CB -1.501 37.001 38.487 0.025 0.000 0.959 37 N HN 0.425 nan 8.380 nan 0.000 0.544 38 T N -1.165 113.434 114.554 0.076 0.000 2.777 38 T HA 0.000 4.196 4.350 -0.257 0.000 0.266 38 T C 0.637 175.215 174.700 -0.204 0.000 1.040 38 T CA 1.155 63.271 62.100 0.025 0.000 1.141 38 T CB 0.035 69.044 68.868 0.235 0.000 0.868 38 T HN 0.285 nan 8.240 nan 0.000 0.444 39 F N -0.725 119.195 119.950 -0.049 0.000 2.611 39 F HA 0.688 5.059 4.527 -0.260 0.000 0.324 39 F C -0.348 175.486 175.800 0.056 0.000 1.061 39 F CA -1.496 56.483 58.000 -0.035 0.000 0.954 39 F CB 1.628 40.460 39.000 -0.279 0.000 1.301 39 F HN -0.297 nan 8.300 nan 0.000 0.482 40 V N 3.211 123.346 119.914 0.368 0.000 2.638 40 V HA 0.567 4.533 4.120 -0.257 0.000 0.306 40 V C -1.682 174.679 176.094 0.444 0.000 1.052 40 V CA -0.837 61.648 62.300 0.307 0.000 0.885 40 V CB 1.807 33.743 31.823 0.189 0.000 0.999 40 V HN 0.622 nan 8.190 nan 0.000 0.424 41 L N 7.661 129.139 121.223 0.424 0.000 2.283 41 L HA 0.481 4.667 4.340 -0.257 0.000 0.287 41 L C 0.687 177.700 176.870 0.240 0.000 1.073 41 L CA 0.802 55.882 54.840 0.400 0.000 0.822 41 L CB 1.418 43.701 42.059 0.373 0.000 1.186 41 L HN 0.686 nan 8.230 nan 0.000 0.436 42 V N 2.231 122.269 119.914 0.208 0.000 3.556 42 V HA 0.835 4.801 4.120 -0.257 0.000 0.287 42 V C 0.475 176.655 176.094 0.143 0.000 1.422 42 V CA 0.526 62.920 62.300 0.158 0.000 1.038 42 V CB -0.396 31.519 31.823 0.153 0.000 0.850 42 V HN 0.850 nan 8.190 nan 0.000 0.437 43 A N -0.953 121.948 122.820 0.135 0.000 2.586 43 A HA 0.957 5.123 4.320 -0.257 0.000 0.290 43 A C -0.289 177.282 177.584 -0.021 0.000 1.086 43 A CA -0.158 51.959 52.037 0.133 0.000 0.665 43 A CB 1.131 20.279 19.000 0.247 0.000 1.279 43 A HN 1.602 nan 8.150 nan 0.000 0.423 44 G N -1.719 107.003 108.800 -0.131 0.000 2.411 44 G HA2 0.684 4.490 3.960 -0.257 0.000 0.295 44 G HA3 0.684 4.490 3.960 -0.257 0.000 0.295 44 G C -0.877 173.649 174.900 -0.623 0.000 1.542 44 G CA 0.361 45.010 45.100 -0.752 0.000 0.814 44 G HN 2.043 nan 8.290 nan 0.000 0.557 45 A N 0.501 122.931 122.820 -0.650 0.000 2.938 45 A HA 0.665 4.831 4.320 -0.257 0.000 0.344 45 A C 0.367 177.760 177.584 -0.318 0.000 1.142 45 A CA -0.584 51.272 52.037 -0.302 0.000 0.841 45 A CB -0.385 18.498 19.000 -0.195 0.000 1.083 45 A HN 0.636 nan 8.150 nan 0.000 0.479 46 F N 0.044 120.018 119.950 0.041 0.000 2.407 46 F HA 0.091 4.471 4.527 -0.246 0.000 0.299 46 F C 0.868 176.631 175.800 -0.062 0.000 1.097 46 F CA 0.814 58.824 58.000 0.016 0.000 1.422 46 F CB 0.357 39.459 39.000 0.171 0.000 1.067 46 F HN 0.381 nan 8.300 nan 0.000 0.539 47 D N -1.947 118.523 120.400 0.117 0.000 2.623 47 D HA 0.294 4.780 4.640 -0.257 0.000 0.241 47 D C 0.679 176.997 176.300 0.030 0.000 1.241 47 D CA -0.545 53.483 54.000 0.046 0.000 0.788 47 D CB 1.191 42.013 40.800 0.037 0.000 1.413 47 D HN -0.130 nan 8.370 nan 0.000 0.429 48 I N 0.063 120.641 120.570 0.013 0.000 2.361 48 I HA -0.131 3.886 4.170 -0.257 0.000 0.251 48 I C 0.173 176.298 176.117 0.013 0.000 1.133 48 I CA 0.968 62.275 61.300 0.010 0.000 1.413 48 I CB 0.020 38.024 38.000 0.007 0.000 1.073 48 I HN 0.197 nan 8.210 nan 0.000 0.424 49 D N 1.800 122.210 120.400 0.016 0.000 2.411 49 D HA 0.133 4.619 4.640 -0.257 0.000 0.225 49 D C -1.649 174.671 176.300 0.032 0.000 1.156 49 D CA -1.424 52.587 54.000 0.018 0.000 0.874 49 D CB 1.210 42.018 40.800 0.014 0.000 1.034 49 D HN -0.019 nan 8.370 nan 0.000 0.502 50 P HA -0.172 nan 4.420 nan 0.000 0.216 50 P C 1.739 179.064 177.300 0.042 0.000 1.154 50 P CA 0.615 63.737 63.100 0.037 0.000 0.865 50 P CB 0.394 32.106 31.700 0.020 0.000 0.789 51 I N -0.829 119.759 120.570 0.030 0.000 2.208 51 I HA -0.220 3.796 4.170 -0.257 0.000 0.245 51 I C 2.254 178.396 176.117 0.042 0.000 1.097 51 I CA 1.749 63.066 61.300 0.028 0.000 1.363 51 I CB -1.173 36.838 38.000 0.018 0.000 1.051 51 I HN 0.051 nan 8.210 nan 0.000 0.413 52 R N 0.120 120.647 120.500 0.045 0.000 2.119 52 R HA -0.021 4.165 4.340 -0.257 0.000 0.222 52 R C 2.350 178.712 176.300 0.104 0.000 1.088 52 R CA 1.103 57.236 56.100 0.056 0.000 0.984 52 R CB -0.529 29.787 30.300 0.028 0.000 0.884 52 R HN 0.412 nan 8.270 nan 0.000 0.447 53 G N 0.476 109.349 108.800 0.120 0.000 2.404 53 G HA2 -0.222 3.584 3.960 -0.257 0.000 0.215 53 G HA3 -0.222 3.584 3.960 -0.257 0.000 0.215 53 G C 1.469 176.512 174.900 0.238 0.000 1.174 53 G CA 0.594 45.829 45.100 0.224 0.000 0.780 53 G HN 0.193 nan 8.290 nan 0.000 0.537 54 S N 1.231 117.013 115.700 0.136 0.000 2.356 54 S HA -0.033 4.284 4.470 -0.257 0.000 0.223 54 S C 2.810 177.439 174.600 0.048 0.000 1.032 54 S CA 1.255 59.505 58.200 0.083 0.000 1.005 54 S CB -0.477 62.745 63.200 0.037 0.000 0.867 54 S HN 0.585 nan 8.310 nan 0.000 0.449 55 A N 1.217 124.070 122.820 0.054 0.000 1.883 55 A HA -0.123 4.043 4.320 -0.257 0.000 0.217 55 A C 1.921 179.514 177.584 0.016 0.000 1.186 55 A CA 1.682 53.737 52.037 0.030 0.000 0.624 55 A CB -0.948 18.078 19.000 0.044 0.000 0.822 55 A HN 0.476 nan 8.150 nan 0.000 0.444 56 F N 0.983 120.867 119.950 -0.111 0.000 2.051 56 F HA -0.021 4.351 4.527 -0.259 0.000 0.296 56 F C 2.421 178.002 175.800 -0.365 0.000 1.122 56 F CA 1.776 59.648 58.000 -0.214 0.000 1.201 56 F CB -0.931 37.933 39.000 -0.227 0.000 0.978 56 F HN 0.204 nan 8.300 nan 0.000 0.472 57 G N -0.371 108.181 108.800 -0.413 0.000 2.469 57 G HA2 -0.296 3.510 3.960 -0.257 0.000 0.219 57 G HA3 -0.296 3.510 3.960 -0.257 0.000 0.219 57 G C 1.546 176.256 174.900 -0.316 0.000 1.150 57 G CA 1.069 45.839 45.100 -0.551 0.000 0.763 57 G HN 0.495 nan 8.290 nan 0.000 0.561 58 E N -0.302 119.793 120.200 -0.175 0.000 2.110 58 E HA -0.164 4.032 4.350 -0.257 0.000 0.193 58 E C 2.443 178.943 176.600 -0.167 0.000 0.988 58 E CA 0.876 57.200 56.400 -0.126 0.000 0.804 58 E CB -0.144 29.514 29.700 -0.071 0.000 0.745 58 E HN 0.607 nan 8.360 nan 0.000 0.458 59 Q N 0.624 120.287 119.800 -0.229 0.000 2.170 59 Q HA -0.143 4.043 4.340 -0.257 0.000 0.203 59 Q C 1.797 177.640 176.000 -0.262 0.000 0.976 59 Q CA 0.904 56.573 55.803 -0.224 0.000 0.858 59 Q CB 0.081 28.670 28.738 -0.248 0.000 0.907 59 Q HN 0.306 nan 8.270 nan 0.000 0.433 60 L N -0.770 120.224 121.223 -0.383 0.000 2.599 60 L HA 0.176 4.362 4.340 -0.257 0.000 0.230 60 L C 1.107 177.880 176.870 -0.161 0.000 1.141 60 L CA 0.419 55.069 54.840 -0.317 0.000 0.877 60 L CB 0.005 41.774 42.059 -0.483 0.000 1.009 60 L HN 0.483 nan 8.230 nan 0.000 0.447 61 G N 0.355 109.076 108.800 -0.131 0.000 2.143 61 G HA2 -0.241 3.565 3.960 -0.257 0.000 0.248 61 G HA3 -0.241 3.565 3.960 -0.257 0.000 0.248 61 G C 0.133 175.014 174.900 -0.032 0.000 0.991 61 G CA 0.049 45.111 45.100 -0.065 0.000 0.689 61 G HN 0.129 nan 8.290 nan 0.000 0.522 62 V N 0.997 120.887 119.914 -0.040 0.000 2.498 62 V HA 0.359 4.325 4.120 -0.257 0.000 0.279 62 V C 0.681 176.776 176.094 0.002 0.000 1.048 62 V CA -0.829 61.483 62.300 0.020 0.000 0.967 62 V CB 1.295 33.176 31.823 0.097 0.000 0.988 62 V HN 0.298 nan 8.190 nan 0.000 0.473 63 D N 2.672 123.074 120.400 0.005 0.000 2.515 63 D HA -0.015 4.471 4.640 -0.257 0.000 0.232 63 D C 1.410 177.684 176.300 -0.043 0.000 1.157 63 D CA 0.840 54.829 54.000 -0.019 0.000 0.871 63 D CB 0.810 41.599 40.800 -0.018 0.000 1.200 63 D HN 0.748 nan 8.370 nan 0.000 0.466 64 S N 1.426 117.097 115.700 -0.049 0.000 2.402 64 S HA -0.222 4.094 4.470 -0.257 0.000 0.229 64 S C 1.414 175.944 174.600 -0.118 0.000 1.021 64 S CA 1.075 59.239 58.200 -0.061 0.000 0.974 64 S CB -0.391 62.783 63.200 -0.043 0.000 0.800 64 S HN 0.709 nan 8.310 nan 0.000 0.484 65 E N 1.193 121.317 120.200 -0.127 0.000 2.482 65 E HA 0.006 4.202 4.350 -0.257 0.000 0.196 65 E C 1.635 177.992 176.600 -0.404 0.000 1.047 65 E CA 0.217 56.505 56.400 -0.187 0.000 0.869 65 E CB -0.181 29.460 29.700 -0.099 0.000 0.836 65 E HN 0.502 nan 8.360 nan 0.000 0.520 66 R N -0.154 120.119 120.500 -0.380 0.000 2.509 66 R HA 0.262 4.448 4.340 -0.257 0.000 0.300 66 R C -0.469 175.515 176.300 -0.528 0.000 0.985 66 R CA -0.265 55.495 56.100 -0.567 0.000 1.092 66 R CB 0.645 30.877 30.300 -0.114 0.000 1.237 66 R HN 0.106 nan 8.270 nan 0.000 0.546 67 C N 2.275 121.344 119.300 -0.386 0.000 2.136 67 C HA 0.352 4.658 4.460 -0.257 0.000 0.381 67 C C -0.063 174.816 174.990 -0.186 0.000 1.039 67 C CA -1.150 57.815 59.018 -0.090 0.000 1.491 67 C CB -1.617 26.168 27.740 0.075 0.000 1.663 67 C HN 0.316 nan 8.230 nan 0.000 0.470 68 Y N 0.334 120.616 120.300 -0.030 0.000 2.457 68 Y HA 0.263 4.665 4.550 -0.246 0.000 0.341 68 Y C 1.511 177.369 175.900 -0.069 0.000 1.240 68 Y CA 0.421 58.481 58.100 -0.066 0.000 1.437 68 Y CB 0.513 38.901 38.460 -0.120 0.000 1.328 68 Y HN 0.632 nan 8.280 nan 0.000 0.588 69 A N 1.032 123.908 122.820 0.094 0.000 1.968 69 A HA -0.038 4.128 4.320 -0.257 0.000 0.217 69 A C 0.413 177.986 177.584 -0.019 0.000 1.169 69 A CA 1.626 53.678 52.037 0.024 0.000 0.638 69 A CB -0.525 18.478 19.000 0.006 0.000 0.812 69 A HN 0.823 nan 8.150 nan 0.000 0.446 70 D N -3.594 116.767 120.400 -0.066 0.000 2.596 70 D HA 0.215 4.701 4.640 -0.257 0.000 0.262 70 D C 0.506 176.638 176.300 -0.281 0.000 1.210 70 D CA -0.121 53.783 54.000 -0.159 0.000 0.873 70 D CB 0.120 40.777 40.800 -0.239 0.000 1.408 70 D HN 0.192 nan 8.370 nan 0.000 0.441 71 Y N -0.386 119.678 120.300 -0.393 0.000 2.242 71 Y HA 0.071 4.475 4.550 -0.243 0.000 0.291 71 Y C 2.094 177.379 175.900 -1.025 0.000 1.137 71 Y CA 0.608 58.245 58.100 -0.772 0.000 1.181 71 Y CB -0.580 37.457 38.460 -0.705 0.000 0.989 71 Y HN 0.265 nan 8.280 nan 0.000 0.527 72 L N 0.193 120.727 121.223 -1.150 0.000 2.046 72 L HA -0.126 4.060 4.340 -0.257 0.000 0.208 72 L C 1.662 178.268 176.870 -0.440 0.000 1.077 72 L CA 0.821 55.244 54.840 -0.695 0.000 0.747 72 L CB -0.659 41.022 42.059 -0.630 0.000 0.896 72 L HN 0.168 nan 8.230 nan 0.000 0.432 76 E N 1.422 121.600 120.200 -0.036 0.000 2.015 76 E HA -0.138 4.058 4.350 -0.257 0.000 0.191 76 E C 1.851 178.414 176.600 -0.063 0.000 0.991 76 E CA 1.691 58.060 56.400 -0.052 0.000 0.802 76 E CB -0.410 29.245 29.700 -0.075 0.000 0.759 76 E HN 0.543 nan 8.360 nan 0.000 0.447 77 Q N 0.317 120.046 119.800 -0.119 0.000 2.123 77 Q HA -0.088 4.098 4.340 -0.257 0.000 0.199 77 Q C 2.006 178.003 176.000 -0.006 0.000 0.966 77 Q CA 0.713 56.495 55.803 -0.035 0.000 0.845 77 Q CB 0.046 28.820 28.738 0.060 0.000 0.907 77 Q HN 0.213 nan 8.270 nan 0.000 0.439 78 E N 0.749 120.904 120.200 -0.074 0.000 2.153 78 E HA -0.133 4.063 4.350 -0.257 0.000 0.194 78 E C 1.877 178.487 176.600 0.017 0.000 0.988 78 E CA 0.953 57.358 56.400 0.009 0.000 0.811 78 E CB -0.086 29.610 29.700 -0.008 0.000 0.746 78 E HN 0.334 nan 8.360 nan 0.000 0.466 79 A N 1.056 123.874 122.820 -0.003 0.000 2.070 79 A HA -0.152 4.014 4.320 -0.257 0.000 0.220 79 A C 1.960 179.548 177.584 0.006 0.000 1.159 79 A CA 0.990 53.024 52.037 -0.004 0.000 0.656 79 A CB -0.308 18.684 19.000 -0.012 0.000 0.800 79 A HN 0.080 nan 8.150 nan 0.000 0.453 80 R N -0.715 119.794 120.500 0.015 0.000 2.317 80 R HA 0.150 4.336 4.340 -0.257 0.000 0.208 80 R C -0.044 176.274 176.300 0.030 0.000 0.914 80 R CA 0.040 56.153 56.100 0.021 0.000 1.060 80 R CB 0.208 30.521 30.300 0.023 0.000 1.015 80 R HN 0.361 nan 8.270 nan 0.000 0.498 81 R N -0.297 120.226 120.500 0.038 0.000 2.393 81 R HA 0.355 4.541 4.340 -0.257 0.000 0.310 81 R C 0.486 176.808 176.300 0.038 0.000 0.968 81 R CA -0.242 55.885 56.100 0.045 0.000 0.867 81 R CB 1.525 31.865 30.300 0.067 0.000 1.124 81 R HN 0.011 nan 8.270 nan 0.000 0.450 82 A N 2.151 124.991 122.820 0.034 0.000 2.015 82 A HA -0.155 4.011 4.320 -0.257 0.000 0.219 82 A C 1.003 178.609 177.584 0.037 0.000 1.163 82 A CA 1.535 53.589 52.037 0.029 0.000 0.646 82 A CB -0.182 18.833 19.000 0.025 0.000 0.806 82 A HN 0.817 nan 8.150 nan 0.000 0.448 83 D N -0.413 120.015 120.400 0.047 0.000 2.491 83 D HA 0.251 4.737 4.640 -0.257 0.000 0.228 83 D C 0.712 177.056 176.300 0.074 0.000 1.183 83 D CA 0.239 54.274 54.000 0.058 0.000 0.827 83 D CB -0.838 39.997 40.800 0.058 0.000 0.989 83 D HN 0.208 nan 8.370 nan 0.000 0.494 84 G N 1.162 110.002 108.800 0.066 0.000 2.594 84 G HA2 0.370 4.176 3.960 -0.257 0.000 0.243 84 G HA3 0.370 4.176 3.960 -0.257 0.000 0.243 84 G C 0.817 175.767 174.900 0.083 0.000 1.229 84 G CA -0.775 44.370 45.100 0.074 0.000 0.843 84 G HN 0.459 nan 8.290 nan 0.000 0.578 85 I N -0.920 119.708 120.570 0.097 0.000 2.872 85 I HA 0.079 4.095 4.170 -0.257 0.000 0.291 85 I C 0.681 176.853 176.117 0.092 0.000 1.216 85 I CA 0.060 61.432 61.300 0.120 0.000 1.424 85 I CB 0.491 38.560 38.000 0.114 0.000 1.351 85 I HN 0.570 nan 8.210 nan 0.000 0.592 86 Q N 3.839 123.725 119.800 0.144 0.000 2.378 86 Q HA 0.441 4.627 4.340 -0.257 0.000 0.229 86 Q C 0.150 176.249 176.000 0.166 0.000 0.882 86 Q CA 0.236 56.111 55.803 0.120 0.000 0.936 86 Q CB 0.937 29.765 28.738 0.150 0.000 1.092 86 Q HN 0.900 nan 8.270 nan 0.000 0.535 87 A N 0.244 123.227 122.820 0.272 0.000 2.572 87 A HA 0.720 4.886 4.320 -0.257 0.000 0.295 87 A C -1.749 176.016 177.584 0.301 0.000 1.072 87 A CA -0.549 51.689 52.037 0.335 0.000 0.691 87 A CB 2.201 21.534 19.000 0.554 0.000 1.291 87 A HN -0.010 nan 8.150 nan 0.000 0.404 88 V N 0.833 120.855 119.914 0.179 0.000 2.760 88 V HA 0.727 4.693 4.120 -0.257 0.000 0.309 88 V C -0.671 175.465 176.094 0.070 0.000 1.077 88 V CA -0.245 62.078 62.300 0.037 0.000 0.910 88 V CB 2.360 34.205 31.823 0.036 0.000 1.008 88 V HN 1.028 nan 8.190 nan 0.000 0.424 89 S N 6.593 122.307 115.700 0.023 0.000 2.451 89 S HA 0.702 5.018 4.470 -0.257 0.000 0.301 89 S C -0.637 173.886 174.600 -0.128 0.000 1.116 89 S CA -0.317 57.931 58.200 0.079 0.000 1.093 89 S CB 1.260 64.706 63.200 0.410 0.000 1.017 89 S HN 0.543 nan 8.310 nan 0.000 0.482 90 I N 2.630 123.093 120.570 -0.178 0.000 2.336 90 I HA 0.480 4.496 4.170 -0.257 0.000 0.292 90 I C 0.605 176.569 176.117 -0.255 0.000 0.991 90 I CA -0.030 61.130 61.300 -0.234 0.000 1.227 90 I CB 1.362 39.184 38.000 -0.297 0.000 1.366 90 I HN 0.790 nan 8.210 nan 0.000 0.466 91 A N 4.008 126.733 122.820 -0.159 0.000 2.594 91 A HA 0.393 4.559 4.320 -0.257 0.000 0.292 91 A C 0.544 178.167 177.584 0.065 0.000 1.026 91 A CA -0.246 51.765 52.037 -0.044 0.000 0.983 91 A CB -0.449 18.507 19.000 -0.073 0.000 1.233 91 A HN 0.629 nan 8.150 nan 0.000 0.519 92 T N -2.232 112.373 114.554 0.086 0.000 2.824 92 T HA 0.563 4.760 4.350 -0.257 0.000 0.277 92 T C -2.795 172.010 174.700 0.175 0.000 0.975 92 T CA -1.976 60.185 62.100 0.101 0.000 0.966 92 T CB 0.241 69.135 68.868 0.044 0.000 1.054 92 T HN 0.019 nan 8.240 nan 0.000 0.533 93 P HA 0.101 nan 4.420 nan 0.000 0.264 93 P C 0.663 177.836 177.300 -0.212 0.000 1.179 93 P CA -0.154 62.946 63.100 -0.000 0.000 0.763 93 P CB 0.296 32.002 31.700 0.010 0.000 0.806 94 N N 2.041 120.542 118.700 -0.333 0.000 2.258 94 N HA -0.133 4.454 4.740 -0.257 0.000 0.187 94 N C 1.920 177.025 175.510 -0.675 0.000 1.012 94 N CA 1.738 54.327 53.050 -0.767 0.000 0.870 94 N CB -0.784 37.618 38.487 -0.143 0.000 0.977 94 N HN 0.571 nan 8.380 nan 0.000 0.434 95 G N -0.157 108.496 108.800 -0.244 0.000 2.559 95 G HA2 -0.162 3.644 3.960 -0.257 0.000 0.216 95 G HA3 -0.162 3.644 3.960 -0.257 0.000 0.216 95 G C 1.369 176.154 174.900 -0.193 0.000 1.126 95 G CA 1.379 46.358 45.100 -0.202 0.000 0.778 95 G HN 0.514 nan 8.290 nan 0.000 0.543 96 T N -4.037 110.423 114.554 -0.157 0.000 3.054 96 T HA 0.201 4.398 4.350 -0.257 0.000 0.255 96 T C 1.550 176.237 174.700 -0.022 0.000 1.035 96 T CA -0.018 62.045 62.100 -0.062 0.000 0.941 96 T CB -0.390 68.460 68.868 -0.030 0.000 1.026 96 T HN 0.485 nan 8.240 nan 0.000 0.533 97 H N -0.483 118.482 119.070 -0.176 0.000 2.321 97 H HA -0.073 4.328 4.556 -0.258 0.000 0.300 97 H C 1.974 177.217 175.328 -0.142 0.000 1.087 97 H CA 1.681 57.632 56.048 -0.161 0.000 1.319 97 H CB -0.138 29.538 29.762 -0.144 0.000 1.379 97 H HN 0.393 nan 8.280 nan 0.000 0.501 98 Y N 2.276 122.525 120.300 -0.085 0.000 2.070 98 Y HA -0.306 4.156 4.550 -0.146 0.000 0.280 98 Y C 2.892 178.745 175.900 -0.077 0.000 1.148 98 Y CA 1.744 59.791 58.100 -0.089 0.000 1.125 98 Y CB -0.632 37.762 38.460 -0.110 0.000 0.975 98 Y HN 0.176 nan 8.280 nan 0.000 0.492 99 S N -0.013 115.546 115.700 -0.235 0.000 2.399 99 S HA -0.208 4.108 4.470 -0.257 0.000 0.231 99 S C 2.030 176.451 174.600 -0.299 0.000 1.022 99 S CA 1.702 59.734 58.200 -0.279 0.000 0.983 99 S CB -1.094 62.093 63.200 -0.022 0.000 0.803 99 S HN 0.563 nan 8.310 nan 0.000 0.480 100 I N 1.559 121.906 120.570 -0.371 0.000 2.286 100 I HA -0.106 3.910 4.170 -0.257 0.000 0.245 100 I C 2.685 178.641 176.117 -0.268 0.000 1.104 100 I CA 1.323 62.306 61.300 -0.529 0.000 1.397 100 I CB -0.890 36.743 38.000 -0.611 0.000 1.072 100 I HN 0.307 nan 8.210 nan 0.000 0.417 101 T N 0.719 115.120 114.554 -0.256 0.000 2.777 101 T HA -0.209 3.987 4.350 -0.257 0.000 0.266 101 T C 1.931 176.479 174.700 -0.254 0.000 1.040 101 T CA 1.374 63.340 62.100 -0.223 0.000 1.141 101 T CB -0.157 68.602 68.868 -0.182 0.000 0.868 101 T HN 0.276 nan 8.240 nan 0.000 0.444 102 K N 1.084 121.277 120.400 -0.344 0.000 2.032 102 K HA -0.101 4.065 4.320 -0.257 0.000 0.209 102 K C 2.491 178.955 176.600 -0.227 0.000 1.048 102 K CA 1.408 57.494 56.287 -0.334 0.000 0.927 102 K CB -0.352 31.840 32.500 -0.513 0.000 0.712 102 K HN 0.271 nan 8.250 nan 0.000 0.441 103 A N 0.989 123.731 122.820 -0.130 0.000 1.902 103 A HA -0.118 4.048 4.320 -0.257 0.000 0.217 103 A C 2.347 179.825 177.584 -0.178 0.000 1.181 103 A CA 1.964 54.012 52.037 0.019 0.000 0.623 103 A CB -0.909 18.324 19.000 0.389 0.000 0.818 103 A HN 0.520 nan 8.150 nan 0.000 0.443 104 A N -0.129 122.500 122.820 -0.318 0.000 1.883 104 A HA -0.099 4.068 4.320 -0.257 0.000 0.217 104 A C 2.201 179.464 177.584 -0.535 0.000 1.186 104 A CA 1.629 53.230 52.037 -0.727 0.000 0.624 104 A CB -0.712 17.987 19.000 -0.501 0.000 0.822 104 A HN 0.484 nan 8.150 nan 0.000 0.444 105 L N -0.721 120.260 121.223 -0.403 0.000 2.017 105 L HA -0.228 3.958 4.340 -0.257 0.000 0.208 105 L C 2.589 179.015 176.870 -0.740 0.000 1.073 105 L CA 1.830 56.407 54.840 -0.438 0.000 0.745 105 L CB -0.764 41.104 42.059 -0.319 0.000 0.894 105 L HN 0.479 nan 8.230 nan 0.000 0.432 106 E N 0.237 120.031 120.200 -0.678 0.000 2.209 106 E HA -0.196 4.000 4.350 -0.257 0.000 0.196 106 E C 2.021 178.393 176.600 -0.380 0.000 0.993 106 E CA 1.036 57.034 56.400 -0.671 0.000 0.819 106 E CB -0.168 29.376 29.700 -0.259 0.000 0.745 106 E HN 0.506 nan 8.360 nan 0.000 0.477 107 A N 0.470 123.076 122.820 -0.357 0.000 2.235 107 A HA 0.230 4.397 4.320 -0.257 0.000 0.208 107 A C 1.679 179.111 177.584 -0.252 0.000 1.172 107 A CA 0.707 52.578 52.037 -0.277 0.000 0.786 107 A CB -0.371 18.385 19.000 -0.407 0.000 0.804 107 A HN 0.311 nan 8.150 nan 0.000 0.479 108 G N -1.058 107.575 108.800 -0.279 0.000 2.176 108 G HA2 -0.211 3.595 3.960 -0.257 0.000 0.252 108 G HA3 -0.211 3.595 3.960 -0.257 0.000 0.252 108 G C -0.093 174.644 174.900 -0.272 0.000 1.024 108 G CA 0.441 45.424 45.100 -0.196 0.000 0.755 108 G HN 0.482 nan 8.290 nan 0.000 0.507 109 L N 0.791 121.812 121.223 -0.337 0.000 2.325 109 L HA 0.529 4.715 4.340 -0.257 0.000 0.278 109 L C 0.794 177.506 176.870 -0.264 0.000 1.023 109 L CA -1.423 53.229 54.840 -0.312 0.000 0.811 109 L CB 1.078 42.915 42.059 -0.370 0.000 1.249 109 L HN 0.107 nan 8.230 nan 0.000 0.431 110 H N 1.704 120.726 119.070 -0.081 0.000 2.690 110 H HA 0.335 4.736 4.556 -0.258 0.000 0.365 110 H C -0.504 174.772 175.328 -0.087 0.000 1.142 110 H CA -0.003 56.003 56.048 -0.070 0.000 1.417 110 H CB 1.659 31.410 29.762 -0.018 0.000 1.446 110 H HN 0.188 nan 8.280 nan 0.000 0.599 111 V N 2.673 122.589 119.914 0.003 0.000 2.823 111 V HA 0.265 4.231 4.120 -0.257 0.000 0.312 111 V C -0.219 175.751 176.094 -0.207 0.000 1.072 111 V CA -0.812 61.434 62.300 -0.090 0.000 0.937 111 V CB 2.479 34.221 31.823 -0.134 0.000 1.013 111 V HN 0.438 nan 8.190 nan 0.000 0.430 112 V N 2.831 122.623 119.914 -0.202 0.000 2.419 112 V HA 0.365 4.331 4.120 -0.257 0.000 0.287 112 V C -0.442 175.536 176.094 -0.194 0.000 1.017 112 V CA -0.389 61.700 62.300 -0.351 0.000 0.844 112 V CB 1.518 33.137 31.823 -0.340 0.000 1.011 112 V HN 1.034 nan 8.190 nan 0.000 0.429 113 C N 4.745 123.902 119.300 -0.237 0.000 2.355 113 C HA 0.575 4.881 4.460 -0.257 0.000 0.332 113 C C 0.364 175.237 174.990 -0.195 0.000 1.255 113 C CA -0.564 58.298 59.018 -0.259 0.000 1.792 113 C CB 0.977 28.545 27.740 -0.285 0.000 2.300 113 C HN 0.863 nan 8.230 nan 0.000 0.515 114 E N 3.218 123.290 120.200 -0.212 0.000 2.414 114 E HA 0.006 4.202 4.350 -0.257 0.000 0.263 114 E C 1.061 177.687 176.600 0.043 0.000 1.000 114 E CA 0.393 56.820 56.400 0.045 0.000 0.914 114 E CB 0.693 30.499 29.700 0.177 0.000 0.948 114 E HN 0.824 nan 8.360 nan 0.000 0.444 115 K N 3.295 123.708 120.400 0.021 0.000 2.582 115 K HA -0.232 3.934 4.320 -0.257 0.000 0.194 115 K C -1.432 175.135 176.600 -0.055 0.000 0.771 115 K CA 2.115 58.331 56.287 -0.118 0.000 1.030 115 K CB -0.996 31.517 32.500 0.021 0.000 1.289 115 K HN 0.395 nan 8.250 nan 0.000 0.598 116 P HA 0.040 nan 4.420 nan 0.000 0.291 116 P C 0.329 177.765 177.300 0.226 0.000 1.340 116 P CA -0.124 63.086 63.100 0.184 0.000 0.799 116 P CB 1.467 33.297 31.700 0.216 0.000 0.917 117 L N 4.755 126.051 121.223 0.122 0.000 2.043 117 L HA -0.173 4.013 4.340 -0.257 0.000 0.212 117 L C 0.932 177.868 176.870 0.110 0.000 1.075 117 L CA 2.174 57.070 54.840 0.093 0.000 0.752 117 L CB -0.447 41.659 42.059 0.078 0.000 0.891 117 L HN 0.670 nan 8.230 nan 0.000 0.432 118 C N -6.818 112.527 119.300 0.076 0.000 3.279 118 C HA 0.299 4.605 4.460 -0.257 0.000 0.362 118 C C 0.931 175.938 174.990 0.027 0.000 1.706 118 C CA -0.911 58.070 59.018 -0.061 0.000 1.128 118 C CB -0.329 27.431 27.740 0.032 0.000 1.990 118 C HN 0.094 nan 8.230 nan 0.000 0.416 119 F N 1.906 121.863 119.950 0.012 0.000 2.500 119 F HA 0.298 4.683 4.527 -0.235 0.000 0.285 119 F C 1.706 177.496 175.800 -0.016 0.000 1.088 119 F CA 1.116 59.114 58.000 -0.003 0.000 1.432 119 F CB -0.634 38.353 39.000 -0.023 0.000 1.131 119 F HN 0.924 nan 8.300 nan 0.000 0.582 120 T N -2.606 112.025 114.554 0.127 0.000 2.940 120 T HA 0.472 4.668 4.350 -0.257 0.000 0.288 120 T C 1.044 175.755 174.700 0.019 0.000 1.033 120 T CA -0.450 61.677 62.100 0.046 0.000 1.033 120 T CB 2.090 70.952 68.868 -0.009 0.000 1.079 120 T HN -0.183 nan 8.240 nan 0.000 0.496 121 V N 1.232 121.154 119.914 0.014 0.000 2.407 121 V HA -0.114 3.852 4.120 -0.257 0.000 0.248 121 V C 2.827 178.920 176.094 -0.002 0.000 1.055 121 V CA 2.226 64.533 62.300 0.012 0.000 1.049 121 V CB -0.905 30.915 31.823 -0.005 0.000 0.662 121 V HN 1.077 nan 8.190 nan 0.000 0.455 122 E N 0.309 120.494 120.200 -0.025 0.000 2.033 122 E HA -0.327 3.869 4.350 -0.257 0.000 0.199 122 E C 2.208 178.780 176.600 -0.048 0.000 1.011 122 E CA 2.173 58.553 56.400 -0.034 0.000 0.815 122 E CB -0.221 29.448 29.700 -0.052 0.000 0.755 122 E HN 0.708 nan 8.360 nan 0.000 0.451 123 Q N 0.038 119.755 119.800 -0.138 0.000 2.112 123 Q HA -0.198 3.988 4.340 -0.257 0.000 0.206 123 Q C 2.270 178.296 176.000 0.045 0.000 0.987 123 Q CA 1.708 57.361 55.803 -0.250 0.000 0.858 123 Q CB -0.283 28.103 28.738 -0.587 0.000 0.905 123 Q HN 0.420 nan 8.270 nan 0.000 0.420 124 A N 1.257 124.106 122.820 0.048 0.000 1.902 124 A HA -0.213 3.953 4.320 -0.257 0.000 0.217 124 A C 1.960 179.602 177.584 0.096 0.000 1.181 124 A CA 1.349 53.445 52.037 0.098 0.000 0.623 124 A CB -0.336 18.716 19.000 0.087 0.000 0.818 124 A HN 0.220 nan 8.150 nan 0.000 0.443 125 E N -0.035 120.203 120.200 0.064 0.000 2.110 125 E HA -0.202 3.994 4.350 -0.257 0.000 0.193 125 E C 1.864 178.506 176.600 0.070 0.000 0.988 125 E CA 1.184 57.615 56.400 0.052 0.000 0.804 125 E CB -0.584 29.132 29.700 0.026 0.000 0.745 125 E HN 0.810 nan 8.360 nan 0.000 0.458 126 N N 0.531 119.291 118.700 0.099 0.000 2.084 126 N HA -0.119 4.467 4.740 -0.257 0.000 0.190 126 N C 2.136 177.733 175.510 0.145 0.000 1.030 126 N CA 0.614 53.744 53.050 0.133 0.000 0.849 126 N CB 0.029 38.639 38.487 0.205 0.000 1.012 126 N HN 0.068 nan 8.380 nan 0.000 0.423 127 L N 0.838 122.169 121.223 0.179 0.000 2.042 127 L HA -0.170 4.016 4.340 -0.257 0.000 0.210 127 L C 2.800 179.738 176.870 0.115 0.000 1.076 127 L CA 1.103 56.015 54.840 0.120 0.000 0.749 127 L CB -0.514 41.617 42.059 0.121 0.000 0.893 127 L HN 0.265 nan 8.230 nan 0.000 0.432 128 R N 0.447 121.024 120.500 0.127 0.000 2.091 128 R HA -0.247 3.939 4.340 -0.257 0.000 0.238 128 R C 2.249 178.663 176.300 0.191 0.000 1.136 128 R CA 1.788 57.992 56.100 0.173 0.000 0.959 128 R CB -0.117 30.261 30.300 0.131 0.000 0.856 128 R HN 0.265 nan 8.270 nan 0.000 0.437 129 E N 0.949 121.204 120.200 0.092 0.000 2.049 129 E HA -0.211 3.985 4.350 -0.257 0.000 0.198 129 E C 1.890 178.570 176.600 0.133 0.000 1.007 129 E CA 1.958 58.393 56.400 0.058 0.000 0.809 129 E CB -0.517 29.211 29.700 0.047 0.000 0.749 129 E HN 0.493 nan 8.360 nan 0.000 0.450 130 L N 0.781 122.091 121.223 0.145 0.000 2.083 130 L HA -0.168 4.018 4.340 -0.257 0.000 0.209 130 L C 2.721 179.731 176.870 0.233 0.000 1.083 130 L CA 1.434 56.396 54.840 0.203 0.000 0.752 130 L CB -0.742 41.385 42.059 0.113 0.000 0.899 130 L HN 0.261 nan 8.230 nan 0.000 0.433 131 S N -1.430 114.375 115.700 0.174 0.000 2.368 131 S HA -0.238 4.078 4.470 -0.257 0.000 0.225 131 S C 1.903 176.584 174.600 0.135 0.000 1.030 131 S CA 1.080 59.358 58.200 0.131 0.000 0.999 131 S CB -0.770 62.492 63.200 0.103 0.000 0.844 131 S HN 0.478 nan 8.310 nan 0.000 0.459 132 H N 1.474 120.585 119.070 0.067 0.000 2.357 132 H HA 0.018 4.415 4.556 -0.265 0.000 0.301 132 H C 2.385 177.728 175.328 0.025 0.000 1.082 132 H CA 1.631 57.707 56.048 0.047 0.000 1.342 132 H CB -0.161 29.623 29.762 0.037 0.000 1.389 132 H HN 0.502 nan 8.280 nan 0.000 0.511 133 K N 0.846 121.338 120.400 0.153 0.000 2.032 133 K HA -0.176 3.990 4.320 -0.257 0.000 0.209 133 K C 1.222 177.740 176.600 -0.138 0.000 1.048 133 K CA 1.657 57.934 56.287 -0.016 0.000 0.927 133 K CB -0.003 32.460 32.500 -0.060 0.000 0.712 133 K HN 0.364 nan 8.250 nan 0.000 0.441 134 H N -0.324 118.748 119.070 0.003 0.000 2.526 134 H HA 0.126 4.571 4.556 -0.186 0.000 0.274 134 H C -0.235 175.065 175.328 -0.046 0.000 0.999 134 H CA 0.381 56.408 56.048 -0.036 0.000 1.157 134 H CB 0.042 29.764 29.762 -0.066 0.000 1.407 134 H HN 0.355 nan 8.280 nan 0.000 0.568 135 N N 1.867 120.603 118.700 0.061 0.000 2.686 135 N HA -0.219 4.368 4.740 -0.257 0.000 0.261 135 N C -1.236 174.295 175.510 0.034 0.000 1.001 135 N CA 0.183 53.249 53.050 0.027 0.000 0.764 135 N CB -0.351 38.143 38.487 0.012 0.000 0.898 135 N HN 0.167 nan 8.380 nan 0.000 0.544 136 R N 0.678 121.205 120.500 0.044 0.000 2.744 136 R HA 0.550 4.736 4.340 -0.257 0.000 0.279 136 R C 0.366 176.757 176.300 0.151 0.000 0.977 136 R CA -0.938 55.207 56.100 0.076 0.000 0.906 136 R CB 0.816 31.059 30.300 -0.095 0.000 1.197 136 R HN 0.437 nan 8.270 nan 0.000 0.463 137 I N -1.476 119.270 120.570 0.295 0.000 2.612 137 I HA 0.528 4.544 4.170 -0.257 0.000 0.295 137 I C -0.442 175.695 176.117 0.033 0.000 1.011 137 I CA -0.708 60.655 61.300 0.105 0.000 1.326 137 I CB 1.429 39.407 38.000 -0.035 0.000 1.427 137 I HN 0.090 nan 8.210 nan 0.000 0.537 138 V N 5.380 125.301 119.914 0.013 0.000 2.380 138 V HA 0.480 4.446 4.120 -0.257 0.000 0.272 138 V C 0.668 176.697 176.094 -0.108 0.000 1.011 138 V CA -0.402 61.854 62.300 -0.072 0.000 0.826 138 V CB 0.599 32.400 31.823 -0.038 0.000 1.040 138 V HN 1.005 nan 8.190 nan 0.000 0.441 139 G N 2.896 111.479 108.800 -0.362 0.000 2.476 139 G HA2 0.560 4.366 3.960 -0.257 0.000 0.269 139 G HA3 0.560 4.366 3.960 -0.257 0.000 0.269 139 G C -0.664 173.981 174.900 -0.425 0.000 1.195 139 G CA -0.274 44.501 45.100 -0.542 0.000 0.843 139 G HN 0.489 nan 8.290 nan 0.000 0.545 140 V N 0.600 120.399 119.914 -0.191 0.000 2.680 140 V HA 0.356 4.322 4.120 -0.257 0.000 0.309 140 V C 0.760 176.696 176.094 -0.262 0.000 1.052 140 V CA -0.546 61.591 62.300 -0.271 0.000 0.908 140 V CB 1.988 33.599 31.823 -0.355 0.000 1.001 140 V HN 0.977 nan 8.190 nan 0.000 0.431 141 T N 0.369 114.733 114.554 -0.317 0.000 4.508 141 T HA 0.156 4.352 4.350 -0.257 0.000 0.232 141 T C -0.232 174.268 174.700 -0.333 0.000 1.027 141 T CA 0.067 61.951 62.100 -0.361 0.000 0.999 141 T CB -1.109 67.617 68.868 -0.236 0.000 1.402 141 T HN 0.434 nan 8.240 nan 0.000 1.003 142 Y N 1.405 121.614 120.300 -0.151 0.000 2.767 142 Y HA 0.463 4.862 4.550 -0.252 0.000 0.354 142 Y C 1.793 177.634 175.900 -0.098 0.000 1.292 142 Y CA -1.453 56.677 58.100 0.050 0.000 1.749 142 Y CB -0.259 38.099 38.460 -0.170 0.000 1.841 142 Y HN 0.557 nan 8.280 nan 0.000 0.454 143 G N -0.332 108.279 108.800 -0.315 0.000 2.485 143 G HA2 -0.319 3.487 3.960 -0.257 0.000 0.221 143 G HA3 -0.319 3.487 3.960 -0.257 0.000 0.221 143 G C 1.196 175.898 174.900 -0.330 0.000 1.115 143 G CA 0.758 45.407 45.100 -0.752 0.000 0.751 143 G HN 0.544 nan 8.290 nan 0.000 0.567 144 Y N 1.022 121.406 120.300 0.140 0.000 2.403 144 Y HA 0.046 4.442 4.550 -0.256 0.000 0.291 144 Y C 2.921 178.871 175.900 0.083 0.000 1.143 144 Y CA 0.453 58.693 58.100 0.234 0.000 1.257 144 Y CB -0.328 38.325 38.460 0.322 0.000 0.984 144 Y HN 0.251 nan 8.280 nan 0.000 0.550 145 A N 0.008 122.939 122.820 0.186 0.000 2.248 145 A HA 0.033 4.199 4.320 -0.257 0.000 0.210 145 A C 2.445 180.013 177.584 -0.027 0.000 1.174 145 A CA 1.162 53.249 52.037 0.084 0.000 0.750 145 A CB -1.158 18.018 19.000 0.292 0.000 0.780 145 A HN 0.458 nan 8.150 nan 0.000 0.478 146 G N -1.405 107.333 108.800 -0.103 0.000 2.511 146 G HA2 -0.018 3.788 3.960 -0.257 0.000 0.217 146 G HA3 -0.018 3.788 3.960 -0.257 0.000 0.217 146 G C 0.645 175.468 174.900 -0.127 0.000 1.133 146 G CA -0.099 44.905 45.100 -0.160 0.000 0.792 146 G HN 0.634 nan 8.290 nan 0.000 0.539 147 H N 0.604 119.678 119.070 0.006 0.000 2.886 147 H HA 0.117 4.519 4.556 -0.256 0.000 0.329 147 H C 1.437 176.741 175.328 -0.040 0.000 1.044 147 H CA 0.203 56.271 56.048 0.032 0.000 1.456 147 H CB 1.241 31.068 29.762 0.108 0.000 1.464 147 H HN 0.166 nan 8.280 nan 0.000 0.573 148 Q N 2.582 122.460 119.800 0.130 0.000 2.112 148 Q HA -0.141 4.045 4.340 -0.257 0.000 0.206 148 Q C 2.328 178.337 176.000 0.016 0.000 0.987 148 Q CA 1.260 57.096 55.803 0.055 0.000 0.858 148 Q CB -0.113 28.665 28.738 0.066 0.000 0.905 148 Q HN 0.631 nan 8.270 nan 0.000 0.420 149 L N -0.087 121.161 121.223 0.041 0.000 2.261 149 L HA -0.166 4.020 4.340 -0.257 0.000 0.216 149 L C 1.749 178.528 176.870 -0.152 0.000 1.114 149 L CA 0.286 55.125 54.840 -0.002 0.000 0.777 149 L CB -0.461 41.674 42.059 0.126 0.000 0.910 149 L HN 0.314 nan 8.230 nan 0.000 0.440 150 I N -0.220 120.186 120.570 -0.273 0.000 2.286 150 I HA -0.212 3.804 4.170 -0.257 0.000 0.248 150 I C 2.552 178.548 176.117 -0.201 0.000 1.115 150 I CA 1.300 62.398 61.300 -0.337 0.000 1.392 150 I CB -0.973 36.808 38.000 -0.365 0.000 1.065 150 I HN 0.317 nan 8.210 nan 0.000 0.418 151 E N 0.329 120.446 120.200 -0.139 0.000 2.106 151 E HA -0.251 3.945 4.350 -0.257 0.000 0.192 151 E C 2.061 178.587 176.600 -0.124 0.000 0.984 151 E CA 0.947 57.276 56.400 -0.119 0.000 0.806 151 E CB -0.246 29.411 29.700 -0.072 0.000 0.750 151 E HN 0.453 nan 8.360 nan 0.000 0.458 152 Q N 1.096 120.846 119.800 -0.084 0.000 2.050 152 Q HA -0.090 4.096 4.340 -0.257 0.000 0.202 152 Q C 1.993 177.931 176.000 -0.104 0.000 0.980 152 Q CA 2.060 57.826 55.803 -0.062 0.000 0.840 152 Q CB -0.474 28.260 28.738 -0.007 0.000 0.898 152 Q HN 0.210 nan 8.270 nan 0.000 0.424 153 A N 0.705 123.459 122.820 -0.111 0.000 1.877 153 A HA -0.226 3.940 4.320 -0.257 0.000 0.216 153 A C 2.193 179.697 177.584 -0.133 0.000 1.186 153 A CA 1.749 53.718 52.037 -0.113 0.000 0.620 153 A CB -0.783 18.154 19.000 -0.105 0.000 0.822 153 A HN 0.461 nan 8.150 nan 0.000 0.443 154 R N -0.058 120.350 120.500 -0.153 0.000 2.096 154 R HA -0.143 4.043 4.340 -0.257 0.000 0.240 154 R C 0.477 176.675 176.300 -0.170 0.000 1.139 154 R CA 1.484 57.487 56.100 -0.162 0.000 0.952 154 R CB -0.268 29.928 30.300 -0.173 0.000 0.854 154 R HN 0.490 nan 8.270 nan 0.000 0.436 158 A N 1.026 123.795 122.820 -0.085 0.000 1.969 158 A HA 0.162 4.328 4.320 -0.257 0.000 0.218 158 A C 2.061 179.616 177.584 -0.048 0.000 1.169 158 A CA 1.886 53.880 52.037 -0.072 0.000 0.635 158 A CB -0.431 18.515 19.000 -0.090 0.000 0.810 158 A HN 0.430 nan 8.150 nan 0.000 0.445 159 A N -1.697 121.096 122.820 -0.044 0.000 2.238 159 A HA 0.419 4.585 4.320 -0.257 0.000 0.208 159 A C 1.721 179.299 177.584 -0.010 0.000 1.177 159 A CA 1.103 53.129 52.037 -0.019 0.000 0.804 159 A CB -0.958 18.037 19.000 -0.008 0.000 0.823 159 A HN 1.827 nan 8.150 nan 0.000 0.482 160 G N -0.398 108.392 108.800 -0.015 0.000 2.148 160 G HA2 -0.292 3.514 3.960 -0.257 0.000 0.254 160 G HA3 -0.292 3.514 3.960 -0.257 0.000 0.254 160 G C 0.527 175.441 174.900 0.025 0.000 0.981 160 G CA 0.591 45.691 45.100 0.000 0.000 0.670 160 G HN 0.608 nan 8.290 nan 0.000 0.528 161 E N -0.922 119.294 120.200 0.026 0.000 2.265 161 E HA -0.025 4.171 4.350 -0.257 0.000 0.196 161 E C 1.979 178.685 176.600 0.177 0.000 0.996 161 E CA 0.888 57.343 56.400 0.091 0.000 0.832 161 E CB -0.014 29.686 29.700 -0.001 0.000 0.756 161 E HN 0.495 nan 8.360 nan 0.000 0.491 162 L N -0.810 120.480 121.223 0.112 0.000 2.607 162 L HA 0.195 4.382 4.340 -0.257 0.000 0.228 162 L C 1.086 177.988 176.870 0.053 0.000 1.123 162 L CA 0.773 55.680 54.840 0.113 0.000 0.890 162 L CB 0.178 42.285 42.059 0.080 0.000 1.103 162 L HN 0.143 nan 8.230 nan 0.000 0.468 163 G N -0.527 108.296 108.800 0.038 0.000 2.525 163 G HA2 -0.243 3.563 3.960 -0.257 0.000 0.248 163 G HA3 -0.243 3.563 3.960 -0.257 0.000 0.248 163 G C -0.560 174.342 174.900 0.003 0.000 1.238 163 G CA -0.320 44.791 45.100 0.018 0.000 0.926 163 G HN 0.149 nan 8.290 nan 0.000 0.574 164 D N 0.692 121.091 120.400 -0.003 0.000 2.351 164 D HA 0.397 4.883 4.640 -0.257 0.000 0.251 164 D C 0.818 177.108 176.300 -0.017 0.000 1.137 164 D CA -0.122 53.871 54.000 -0.012 0.000 0.879 164 D CB 1.581 42.376 40.800 -0.008 0.000 1.181 164 D HN 0.411 nan 8.370 nan 0.000 0.448 165 V N 3.869 123.763 119.914 -0.033 0.000 2.585 165 V HA 0.063 4.029 4.120 -0.257 0.000 0.296 165 V C 1.074 177.152 176.094 -0.028 0.000 1.035 165 V CA 0.287 62.560 62.300 -0.044 0.000 1.084 165 V CB 0.366 32.138 31.823 -0.086 0.000 0.953 165 V HN 0.352 nan 8.190 nan 0.000 0.483 172 F N 1.535 121.379 119.950 -0.176 0.000 3.050 172 F HA 0.727 5.100 4.527 -0.257 0.000 0.382 172 F C -1.534 174.052 175.800 -0.357 0.000 1.246 172 F CA -0.528 57.366 58.000 -0.175 0.000 1.217 172 F CB 1.144 40.105 39.000 -0.065 0.000 1.795 172 F HN 0.848 nan 8.300 nan 0.000 0.622 173 A N 4.178 126.887 122.820 -0.185 0.000 2.409 173 A HA 0.584 4.750 4.320 -0.257 0.000 0.300 173 A C -1.226 176.217 177.584 -0.235 0.000 1.273 173 A CA -0.473 51.218 52.037 -0.578 0.000 0.774 173 A CB 0.074 18.092 19.000 -1.637 0.000 1.144 173 A HN 0.897 nan 8.150 nan 0.000 0.472 174 H N -0.583 118.423 119.070 -0.107 0.000 2.693 174 H HA 0.782 5.183 4.556 -0.257 0.000 0.348 174 H C 0.697 175.958 175.328 -0.112 0.000 1.222 174 H CA -0.389 55.626 56.048 -0.055 0.000 1.270 174 H CB 1.691 31.515 29.762 0.103 0.000 1.798 174 H HN 0.338 nan 8.280 nan 0.000 0.592 175 G N -0.484 108.248 108.800 -0.114 0.000 3.519 175 G HA2 0.034 3.840 3.960 -0.257 0.000 0.269 175 G HA3 0.034 3.840 3.960 -0.257 0.000 0.269 175 G C -0.016 174.865 174.900 -0.031 0.000 1.028 175 G CA -0.351 44.673 45.100 -0.125 0.000 0.809 175 G HN 0.478 nan 8.290 nan 0.000 0.521 176 F N 0.634 120.748 119.950 0.274 0.000 2.307 176 F HA 0.014 4.388 4.527 -0.256 0.000 0.301 176 F C 1.891 177.734 175.800 0.071 0.000 1.076 176 F CA 1.027 59.084 58.000 0.095 0.000 1.383 176 F CB -0.102 38.858 39.000 -0.066 0.000 1.055 176 F HN 0.350 nan 8.300 nan 0.000 0.526 177 H N -2.308 116.981 119.070 0.364 0.000 2.469 177 H HA 0.194 4.596 4.556 -0.257 0.000 0.286 177 H C 1.699 177.122 175.328 0.158 0.000 1.106 177 H CA -0.143 56.058 56.048 0.255 0.000 1.055 177 H CB 0.233 30.178 29.762 0.304 0.000 1.618 177 H HN -0.019 nan 8.280 nan 0.000 0.559 178 S N 0.463 116.287 115.700 0.208 0.000 2.419 178 S HA -0.029 4.287 4.470 -0.257 0.000 0.233 178 S C 1.389 176.064 174.600 0.125 0.000 1.016 178 S CA 0.696 58.969 58.200 0.122 0.000 0.974 178 S CB 0.165 63.399 63.200 0.057 0.000 0.786 178 S HN 0.514 nan 8.310 nan 0.000 0.492 199 P HA 0.174 nan 4.420 nan 0.000 0.231 199 P C 0.723 177.947 177.300 -0.127 0.000 1.168 199 P CA 1.243 64.221 63.100 -0.204 0.000 0.779 199 P CB 0.371 31.995 31.700 -0.127 0.000 0.844 200 S N -3.047 112.593 115.700 -0.101 0.000 2.819 200 S HA 0.485 4.801 4.470 -0.257 0.000 0.299 200 S C -0.448 174.206 174.600 0.090 0.000 1.192 200 S CA -0.574 57.620 58.200 -0.009 0.000 0.847 200 S CB 1.181 64.382 63.200 0.001 0.000 1.224 200 S HN -0.060 nan 8.310 nan 0.000 0.537 201 Y N 0.501 120.788 120.300 -0.022 0.000 3.213 201 Y HA 0.364 4.759 4.550 -0.259 0.000 0.168 201 Y C 2.050 177.976 175.900 0.045 0.000 0.880 201 Y CA 1.352 59.457 58.100 0.009 0.000 1.806 201 Y CB -0.651 37.811 38.460 0.003 0.000 1.369 201 Y HN 0.585 nan 8.280 nan 0.000 0.377 202 V N 0.751 120.333 119.914 -0.553 0.000 2.490 202 V HA -0.170 3.796 4.120 -0.257 0.000 0.250 202 V C 2.167 178.168 176.094 -0.155 0.000 1.061 202 V CA 2.035 64.013 62.300 -0.537 0.000 1.064 202 V CB -1.302 30.232 31.823 -0.482 0.000 0.670 202 V HN 0.484 nan 8.190 nan 0.000 0.461 203 L N 1.277 122.487 121.223 -0.021 0.000 2.012 203 L HA -0.054 4.132 4.340 -0.257 0.000 0.210 203 L C 2.763 179.783 176.870 0.250 0.000 1.073 203 L CA 2.071 57.003 54.840 0.153 0.000 0.748 203 L CB -1.073 41.022 42.059 0.060 0.000 0.891 203 L HN 0.518 nan 8.230 nan 0.000 0.431 204 G N -1.414 107.483 108.800 0.161 0.000 2.492 204 G HA2 -0.225 3.581 3.960 -0.257 0.000 0.214 204 G HA3 -0.225 3.581 3.960 -0.257 0.000 0.214 204 G C 1.151 176.130 174.900 0.132 0.000 1.147 204 G CA 0.663 45.880 45.100 0.194 0.000 0.809 204 G HN 0.342 nan 8.290 nan 0.000 0.533 205 D N -0.267 120.170 120.400 0.062 0.000 2.183 205 D HA -0.067 4.419 4.640 -0.257 0.000 0.203 205 D C 2.468 178.742 176.300 -0.044 0.000 0.969 205 D CA 1.758 55.781 54.000 0.038 0.000 0.842 205 D CB 0.267 41.080 40.800 0.021 0.000 0.957 205 D HN 0.292 nan 8.370 nan 0.000 0.484 206 V N -4.385 115.445 119.914 -0.140 0.000 3.368 206 V HA 0.475 4.441 4.120 -0.257 0.000 0.255 206 V C 2.082 178.192 176.094 0.027 0.000 1.466 206 V CA 0.457 62.585 62.300 -0.286 0.000 1.095 206 V CB -0.164 31.158 31.823 -0.835 0.000 0.899 206 V HN 0.076 nan 8.190 nan 0.000 0.440 207 G N 2.232 111.081 108.800 0.082 0.000 2.418 207 G HA2 -0.229 3.577 3.960 -0.257 0.000 0.217 207 G HA3 -0.229 3.577 3.960 -0.257 0.000 0.217 207 G C 1.616 176.505 174.900 -0.018 0.000 1.158 207 G CA 2.144 47.340 45.100 0.159 0.000 0.771 207 G HN 0.716 nan 8.290 nan 0.000 0.545 208 T N -2.092 112.475 114.554 0.023 0.000 2.962 208 T HA -0.094 4.102 4.350 -0.257 0.000 0.270 208 T C 1.970 176.645 174.700 -0.040 0.000 1.088 208 T CA 1.341 63.390 62.100 -0.084 0.000 1.127 208 T CB -0.423 68.537 68.868 0.152 0.000 0.883 208 T HN 0.323 nan 8.240 nan 0.000 0.493 209 H N 2.638 121.864 119.070 0.260 0.000 2.270 209 H HA 0.030 4.432 4.556 -0.256 0.000 0.299 209 H C -0.252 175.188 175.328 0.187 0.000 1.077 209 H CA 1.472 57.751 56.048 0.385 0.000 1.294 209 H CB -1.422 28.724 29.762 0.640 0.000 1.371 209 H HN 0.383 nan 8.280 nan 0.000 0.491 210 P HA -0.099 nan 4.420 nan 0.000 0.223 210 P C 1.922 179.210 177.300 -0.020 0.000 1.151 210 P CA 0.706 63.876 63.100 0.118 0.000 0.787 210 P CB -0.057 31.717 31.700 0.124 0.000 0.788 211 L N -0.787 120.353 121.223 -0.139 0.000 2.056 211 L HA -0.137 4.050 4.340 -0.257 0.000 0.207 211 L C 2.642 179.369 176.870 -0.239 0.000 1.078 211 L CA 1.712 56.373 54.840 -0.299 0.000 0.749 211 L CB -1.577 40.100 42.059 -0.637 0.000 0.901 211 L HN -0.165 nan 8.230 nan 0.000 0.433 212 Y N -0.547 119.529 120.300 -0.373 0.000 2.242 212 Y HA -0.165 4.235 4.550 -0.250 0.000 0.291 212 Y C 2.167 177.946 175.900 -0.202 0.000 1.137 212 Y CA 1.515 59.374 58.100 -0.400 0.000 1.181 212 Y CB -0.227 37.777 38.460 -0.760 0.000 0.989 212 Y HN 0.162 nan 8.280 nan 0.000 0.527 213 L N -0.324 120.777 121.223 -0.205 0.000 2.079 213 L HA -0.251 3.935 4.340 -0.257 0.000 0.210 213 L C 2.710 179.413 176.870 -0.279 0.000 1.081 213 L CA 1.772 56.471 54.840 -0.236 0.000 0.752 213 L CB -0.887 41.121 42.059 -0.085 0.000 0.896 213 L HN 0.369 nan 8.230 nan 0.000 0.433 214 S N -0.699 114.875 115.700 -0.211 0.000 2.402 214 S HA -0.208 4.109 4.470 -0.257 0.000 0.229 214 S C 1.826 176.279 174.600 -0.245 0.000 1.021 214 S CA 1.141 59.233 58.200 -0.179 0.000 0.974 214 S CB -0.191 62.949 63.200 -0.099 0.000 0.800 214 S HN 0.419 nan 8.310 nan 0.000 0.484 215 E N 1.945 121.947 120.200 -0.330 0.000 2.077 215 E HA -0.021 4.175 4.350 -0.257 0.000 0.193 215 E C 0.760 177.131 176.600 -0.382 0.000 0.989 215 E CA 0.813 57.011 56.400 -0.337 0.000 0.800 215 E CB -0.735 28.743 29.700 -0.370 0.000 0.746 215 E HN 0.445 nan 8.360 nan 0.000 0.452 219 P HA -0.155 nan 4.420 nan 0.000 0.218 219 P C 0.388 177.634 177.300 -0.090 0.000 1.148 219 P CA 1.297 64.326 63.100 -0.117 0.000 0.822 219 P CB 0.404 32.043 31.700 -0.102 0.000 0.784 220 D N -0.741 119.603 120.400 -0.093 0.000 2.355 220 D HA 0.038 4.524 4.640 -0.257 0.000 0.218 220 D C 0.761 177.012 176.300 -0.082 0.000 1.004 220 D CA 0.143 54.100 54.000 -0.071 0.000 0.880 220 D CB -0.202 40.560 40.800 -0.064 0.000 0.911 220 D HN 0.160 nan 8.370 nan 0.000 0.528 221 L N 1.270 122.412 121.223 -0.135 0.000 2.410 221 L HA 0.125 4.311 4.340 -0.257 0.000 0.273 221 L C 0.265 177.106 176.870 -0.050 0.000 1.152 221 L CA 0.431 55.161 54.840 -0.184 0.000 0.855 221 L CB 0.466 42.260 42.059 -0.442 0.000 1.129 221 L HN -0.296 nan 8.230 nan 0.000 0.463 222 K N 5.339 125.769 120.400 0.050 0.000 2.376 222 K HA 0.494 4.660 4.320 -0.257 0.000 0.257 222 K C -0.896 175.821 176.600 0.195 0.000 0.939 222 K CA -0.571 55.779 56.287 0.105 0.000 0.809 222 K CB 1.748 34.294 32.500 0.077 0.000 1.121 222 K HN 0.441 nan 8.250 nan 0.000 0.425 223 I N 3.536 124.147 120.570 0.068 0.000 2.517 223 I HA -0.022 3.994 4.170 -0.257 0.000 0.285 223 I C 1.430 177.563 176.117 0.026 0.000 1.106 223 I CA 0.207 61.466 61.300 -0.068 0.000 1.402 223 I CB 0.763 38.466 38.000 -0.494 0.000 1.399 223 I HN 0.694 nan 8.210 nan 0.000 0.535 224 K N 7.048 127.473 120.400 0.041 0.000 2.099 224 K HA 0.131 4.297 4.320 -0.257 0.000 0.203 224 K C 0.312 176.973 176.600 0.101 0.000 1.047 224 K CA 0.586 56.913 56.287 0.068 0.000 0.963 224 K CB 0.462 32.972 32.500 0.016 0.000 0.759 224 K HN 0.737 nan 8.250 nan 0.000 0.451 225 R N -0.579 119.975 120.500 0.091 0.000 2.712 225 R HA 0.422 4.608 4.340 -0.257 0.000 0.272 225 R C -1.612 174.880 176.300 0.319 0.000 1.032 225 R CA -1.083 55.133 56.100 0.194 0.000 0.874 225 R CB 0.787 31.152 30.300 0.108 0.000 1.256 225 R HN 0.041 nan 8.270 nan 0.000 0.468 229 S N 3.934 119.628 115.700 -0.009 0.000 2.659 229 S HA 0.832 5.148 4.470 -0.257 0.000 0.312 229 S C -0.648 173.971 174.600 0.031 0.000 1.114 229 S CA -0.560 57.653 58.200 0.023 0.000 1.063 229 S CB 0.510 63.765 63.200 0.093 0.000 0.996 229 S HN 1.044 nan 8.310 nan 0.000 0.478 230 R N 2.760 123.238 120.500 -0.037 0.000 2.803 230 R HA 0.809 4.995 4.340 -0.257 0.000 0.276 230 R C -1.422 174.804 176.300 -0.123 0.000 0.978 230 R CA -0.951 55.105 56.100 -0.075 0.000 0.939 230 R CB 1.083 31.336 30.300 -0.079 0.000 1.179 230 R HN 0.451 nan 8.270 nan 0.000 0.472 231 Q N 0.452 120.137 119.800 -0.190 0.000 2.451 231 Q HA 0.435 4.621 4.340 -0.257 0.000 0.281 231 Q C -1.242 174.571 176.000 -0.312 0.000 1.099 231 Q CA -0.916 54.668 55.803 -0.366 0.000 0.806 231 Q CB 2.780 31.037 28.738 -0.801 0.000 1.419 231 Q HN 0.664 nan 8.270 nan 0.000 0.427 232 S N 1.365 116.877 115.700 -0.312 0.000 2.328 232 S HA 0.308 4.624 4.470 -0.257 0.000 0.204 232 S C -0.257 174.257 174.600 -0.144 0.000 1.475 232 S CA -0.357 57.759 58.200 -0.139 0.000 1.148 232 S CB -0.204 62.949 63.200 -0.078 0.000 1.077 232 S HN 0.506 nan 8.310 nan 0.000 0.479 233 F N 1.251 121.226 119.950 0.042 0.000 2.171 233 F HA -0.016 4.356 4.527 -0.257 0.000 0.300 233 F C 1.321 177.144 175.800 0.038 0.000 1.090 233 F CA 0.640 58.665 58.000 0.042 0.000 1.293 233 F CB -0.019 39.012 39.000 0.053 0.000 1.013 233 F HN 0.250 nan 8.300 nan 0.000 0.486 234 V N 1.131 121.169 119.914 0.206 0.000 2.299 234 V HA 0.268 4.234 4.120 -0.257 0.000 0.255 234 V C 1.195 177.327 176.094 0.063 0.000 1.100 234 V CA -0.134 62.239 62.300 0.123 0.000 0.938 234 V CB -0.055 31.831 31.823 0.106 0.000 1.139 234 V HN 0.309 nan 8.190 nan 0.000 0.490 235 A N 4.566 127.415 122.820 0.049 0.000 1.929 235 A HA -0.271 3.895 4.320 -0.257 0.000 0.221 235 A C 2.438 180.020 177.584 -0.003 0.000 1.211 235 A CA 2.748 54.793 52.037 0.014 0.000 0.657 235 A CB -0.738 18.271 19.000 0.017 0.000 0.827 235 A HN 1.043 nan 8.150 nan 0.000 0.462 236 S N -0.378 115.321 115.700 -0.001 0.000 2.465 236 S HA -0.187 4.129 4.470 -0.257 0.000 0.241 236 S C 1.715 176.295 174.600 -0.032 0.000 1.000 236 S CA 1.319 59.509 58.200 -0.016 0.000 0.964 236 S CB -0.479 62.712 63.200 -0.016 0.000 0.763 236 S HN 0.671 nan 8.310 nan 0.000 0.512 237 R N 1.529 122.011 120.500 -0.030 0.000 2.276 237 R HA 0.328 4.514 4.340 -0.257 0.000 0.203 237 R C 1.073 177.347 176.300 -0.042 0.000 1.017 237 R CA 0.454 56.525 56.100 -0.048 0.000 1.010 237 R CB -0.467 29.814 30.300 -0.032 0.000 0.900 237 R HN 0.510 nan 8.270 nan 0.000 0.469 238 A N 2.748 125.546 122.820 -0.037 0.000 2.531 238 A HA 0.059 4.225 4.320 -0.257 0.000 0.236 238 A C -1.228 176.328 177.584 -0.047 0.000 1.062 238 A CA -0.761 51.250 52.037 -0.043 0.000 0.760 238 A CB -0.000 18.974 19.000 -0.043 0.000 0.995 238 A HN 0.120 nan 8.150 nan 0.000 0.501 239 P HA 0.124 nan 4.420 nan 0.000 0.253 239 P C -0.269 177.003 177.300 -0.046 0.000 1.260 239 P CA 0.230 63.298 63.100 -0.052 0.000 0.800 239 P CB -0.052 31.615 31.700 -0.055 0.000 1.162 240 L N 1.813 123.014 121.223 -0.037 0.000 2.367 240 L HA 0.175 4.362 4.340 -0.257 0.000 0.275 240 L C 1.162 178.055 176.870 0.038 0.000 1.129 240 L CA -0.530 54.310 54.840 -0.000 0.000 0.839 240 L CB 0.401 42.459 42.059 -0.001 0.000 1.133 240 L HN 0.028 nan 8.230 nan 0.000 0.453 241 E N 2.650 122.884 120.200 0.057 0.000 2.301 241 E HA 0.098 4.295 4.350 -0.257 0.000 0.275 241 E C -0.703 175.987 176.600 0.151 0.000 1.030 241 E CA -0.665 55.764 56.400 0.048 0.000 0.852 241 E CB 1.586 31.274 29.700 -0.019 0.000 1.060 241 E HN 0.627 nan 8.360 nan 0.000 0.401 242 D N 1.748 122.237 120.400 0.148 0.000 2.395 242 D HA 0.121 4.607 4.640 -0.257 0.000 0.213 242 D C -0.200 176.160 176.300 0.101 0.000 1.110 242 D CA -0.314 53.811 54.000 0.208 0.000 0.835 242 D CB 0.132 41.114 40.800 0.304 0.000 0.965 242 D HN 0.410 nan 8.370 nan 0.000 0.505 243 N N 0.015 118.752 118.700 0.062 0.000 2.446 243 N HA 0.515 5.101 4.740 -0.257 0.000 0.272 243 N C -2.047 173.423 175.510 -0.067 0.000 1.127 243 N CA -0.396 52.688 53.050 0.056 0.000 0.896 243 N CB 2.125 40.797 38.487 0.309 0.000 1.658 243 N HN 0.083 nan 8.380 nan 0.000 0.483 244 A N 2.175 124.914 122.820 -0.135 0.000 2.577 244 A HA 0.592 4.758 4.320 -0.257 0.000 0.297 244 A C -2.334 175.153 177.584 -0.161 0.000 1.060 244 A CA -0.474 51.467 52.037 -0.160 0.000 0.697 244 A CB 0.902 19.869 19.000 -0.055 0.000 1.281 244 A HN 0.525 nan 8.150 nan 0.000 0.402 245 Y N 0.426 120.812 120.300 0.143 0.000 2.341 245 Y HA 0.658 5.055 4.550 -0.256 0.000 0.338 245 Y C 0.410 176.343 175.900 0.054 0.000 0.965 245 Y CA -0.498 57.676 58.100 0.124 0.000 1.108 245 Y CB 2.611 41.084 38.460 0.022 0.000 1.180 245 Y HN 0.513 nan 8.280 nan 0.000 0.458 246 T N 5.110 119.815 114.554 0.251 0.000 2.815 246 T HA 0.462 4.658 4.350 -0.257 0.000 0.289 246 T C -0.850 173.940 174.700 0.151 0.000 1.000 246 T CA -0.458 61.733 62.100 0.152 0.000 0.958 246 T CB 0.854 69.864 68.868 0.237 0.000 0.944 246 T HN 0.402 nan 8.240 nan 0.000 0.442 250 Y N 0.861 121.186 120.300 0.041 0.000 2.335 250 Y HA 0.222 4.617 4.550 -0.258 0.000 0.323 250 Y C 1.004 176.904 175.900 0.001 0.000 1.224 250 Y CA -0.511 57.596 58.100 0.013 0.000 1.241 250 Y CB 0.807 39.272 38.460 0.007 0.000 1.235 250 Y HN 0.380 nan 8.280 nan 0.000 0.492 251 E N 0.527 120.835 120.200 0.180 0.000 2.414 251 E HA 0.255 4.451 4.350 -0.257 0.000 0.263 251 E C 0.678 177.327 176.600 0.083 0.000 1.000 251 E CA 1.169 57.624 56.400 0.092 0.000 0.914 251 E CB 0.269 30.012 29.700 0.070 0.000 0.948 251 E HN 0.928 nan 8.360 nan 0.000 0.444 252 G N 1.890 110.720 108.800 0.050 0.000 2.213 252 G HA2 -0.263 3.543 3.960 -0.257 0.000 0.226 252 G HA3 -0.263 3.543 3.960 -0.257 0.000 0.226 252 G C 0.865 175.790 174.900 0.041 0.000 0.992 252 G CA 0.012 45.133 45.100 0.036 0.000 0.632 252 G HN 1.227 nan 8.290 nan 0.000 0.511 253 G N -0.694 108.143 108.800 0.062 0.000 2.218 253 G HA2 0.259 4.065 3.960 -0.257 0.000 0.216 253 G HA3 0.259 4.065 3.960 -0.257 0.000 0.216 253 G C 1.104 176.064 174.900 0.099 0.000 0.994 253 G CA 1.157 46.293 45.100 0.060 0.000 0.637 253 G HN 2.254 nan 8.290 nan 0.000 0.505 259 W N 5.492 126.896 121.300 0.174 0.000 2.294 259 W HA 0.780 5.287 4.660 -0.255 0.000 0.314 259 W C -0.250 176.322 176.519 0.088 0.000 1.044 259 W CA -0.753 56.666 57.345 0.122 0.000 1.284 259 W CB 1.639 31.186 29.460 0.146 0.000 1.231 259 W HN 0.509 nan 8.180 nan 0.000 0.419 260 S N 4.288 119.994 115.700 0.010 0.000 2.451 260 S HA 0.726 5.042 4.470 -0.257 0.000 0.301 260 S C -0.710 173.664 174.600 -0.377 0.000 1.116 260 S CA -0.590 57.503 58.200 -0.179 0.000 1.093 260 S CB 1.738 64.936 63.200 -0.005 0.000 1.017 260 S HN 0.396 nan 8.310 nan 0.000 0.482 261 S N 0.679 116.074 115.700 -0.510 0.000 2.543 261 S HA 0.651 4.967 4.470 -0.257 0.000 0.274 261 S C -0.492 173.777 174.600 -0.553 0.000 1.149 261 S CA -0.168 57.769 58.200 -0.439 0.000 0.866 261 S CB 1.269 64.186 63.200 -0.472 0.000 1.111 261 S HN 0.851 nan 8.310 nan 0.000 0.457 262 A N 1.906 124.467 122.820 -0.433 0.000 2.585 262 A HA 0.435 4.601 4.320 -0.257 0.000 0.266 262 A C 0.706 178.144 177.584 -0.244 0.000 1.178 262 A CA 0.590 52.242 52.037 -0.640 0.000 0.966 262 A CB 0.015 18.991 19.000 -0.040 0.000 1.170 262 A HN 1.498 nan 8.150 nan 0.000 0.558 263 V N -2.476 117.361 119.914 -0.128 0.000 3.070 263 V HA 0.306 4.272 4.120 -0.257 0.000 0.345 263 V C -0.016 176.058 176.094 -0.032 0.000 1.403 263 V CA -0.017 62.275 62.300 -0.014 0.000 1.155 263 V CB -0.570 31.299 31.823 0.075 0.000 1.140 263 V HN 0.312 nan 8.190 nan 0.000 0.505 264 N N 3.183 121.838 118.700 -0.075 0.000 2.895 264 N HA 0.391 4.977 4.740 -0.257 0.000 0.277 264 N C 0.536 176.031 175.510 -0.025 0.000 1.185 264 N CA 0.553 53.612 53.050 0.016 0.000 1.106 264 N CB 0.386 38.847 38.487 -0.044 0.000 1.422 264 N HN 0.699 nan 8.380 nan 0.000 0.521 265 A N 1.430 124.238 122.820 -0.020 0.000 2.584 265 A HA 0.408 4.574 4.320 -0.257 0.000 0.239 265 A C 1.586 179.150 177.584 -0.032 0.000 1.043 265 A CA 0.691 52.707 52.037 -0.034 0.000 0.756 265 A CB -0.572 18.415 19.000 -0.022 0.000 0.963 265 A HN 1.129 nan 8.150 nan 0.000 0.511 266 G N 1.071 109.834 108.800 -0.063 0.000 2.258 266 G HA2 -0.212 3.594 3.960 -0.257 0.000 0.233 266 G HA3 -0.212 3.594 3.960 -0.257 0.000 0.233 266 G C 0.882 175.750 174.900 -0.054 0.000 1.006 266 G CA 0.864 45.936 45.100 -0.047 0.000 0.620 266 G HN 1.731 nan 8.290 nan 0.000 0.511 270 G N 2.767 111.760 108.800 0.322 0.000 2.323 270 G HA2 -0.310 3.496 3.960 -0.257 0.000 0.292 270 G HA3 -0.310 3.496 3.960 -0.257 0.000 0.292 270 G C 0.043 174.906 174.900 -0.062 0.000 1.040 270 G CA 1.207 46.391 45.100 0.140 0.000 0.942 270 G HN 0.515 nan 8.290 nan 0.000 0.506 271 Q N -0.132 119.543 119.800 -0.208 0.000 2.349 271 Q HA 0.575 4.761 4.340 -0.257 0.000 0.254 271 Q C 0.100 176.046 176.000 -0.091 0.000 0.980 271 Q CA -0.297 55.230 55.803 -0.459 0.000 0.924 271 Q CB 0.425 28.449 28.738 -1.190 0.000 1.209 271 Q HN 0.475 nan 8.270 nan 0.000 0.445 272 K N 3.910 124.301 120.400 -0.016 0.000 2.477 272 K HA 0.611 4.777 4.320 -0.257 0.000 0.255 272 K C -1.356 175.329 176.600 0.142 0.000 0.952 272 K CA -0.862 55.470 56.287 0.075 0.000 0.826 272 K CB 2.292 34.770 32.500 -0.036 0.000 1.331 272 K HN 0.641 nan 8.250 nan 0.000 0.437 273 I N 1.057 121.750 120.570 0.204 0.000 2.571 273 I HA 0.380 4.396 4.170 -0.257 0.000 0.289 273 I C -1.586 174.632 176.117 0.168 0.000 1.115 273 I CA -0.624 60.785 61.300 0.183 0.000 1.045 273 I CB 1.577 39.676 38.000 0.166 0.000 1.238 273 I HN 0.586 nan 8.210 nan 0.000 0.424 274 R N 7.010 127.594 120.500 0.139 0.000 2.439 274 R HA 0.669 4.855 4.340 -0.257 0.000 0.310 274 R C -2.063 174.260 176.300 0.038 0.000 0.955 274 R CA -0.531 55.626 56.100 0.095 0.000 0.853 274 R CB 1.877 32.228 30.300 0.085 0.000 1.171 274 R HN 0.496 nan 8.270 nan 0.000 0.449 275 V N 7.016 126.947 119.914 0.027 0.000 2.370 275 V HA 0.392 4.358 4.120 -0.257 0.000 0.283 275 V C 0.057 176.138 176.094 -0.022 0.000 1.023 275 V CA -0.563 61.730 62.300 -0.011 0.000 0.857 275 V CB 1.441 33.259 31.823 -0.008 0.000 0.985 275 V HN 0.673 nan 8.190 nan 0.000 0.443 276 I N 4.580 125.109 120.570 -0.069 0.000 2.339 276 I HA 0.649 4.665 4.170 -0.257 0.000 0.290 276 I C 0.829 176.922 176.117 -0.039 0.000 0.994 276 I CA -0.081 61.181 61.300 -0.062 0.000 1.191 276 I CB 1.581 39.508 38.000 -0.122 0.000 1.343 276 I HN 0.689 nan 8.210 nan 0.000 0.458 277 G N 2.427 111.219 108.800 -0.014 0.000 2.667 277 G HA2 0.359 4.165 3.960 -0.257 0.000 0.310 277 G HA3 0.359 4.165 3.960 -0.257 0.000 0.310 277 G C 0.746 175.642 174.900 -0.007 0.000 1.259 277 G CA -0.244 44.852 45.100 -0.007 0.000 1.019 277 G HN 0.615 nan 8.290 nan 0.000 0.496 278 S N -1.019 114.679 115.700 -0.004 0.000 2.447 278 S HA -0.118 4.198 4.470 -0.257 0.000 0.233 278 S C 1.925 176.521 174.600 -0.007 0.000 1.006 278 S CA 1.200 59.397 58.200 -0.005 0.000 0.957 278 S CB -0.052 63.146 63.200 -0.002 0.000 0.773 278 S HN 0.612 nan 8.310 nan 0.000 0.507 279 R N 1.395 121.895 120.500 0.000 0.000 2.167 279 R HA 0.539 4.726 4.340 -0.257 0.000 0.201 279 R C 0.421 176.706 176.300 -0.024 0.000 1.024 279 R CA 0.834 56.932 56.100 -0.004 0.000 1.053 279 R CB 0.418 30.728 30.300 0.017 0.000 0.987 279 R HN 0.457 nan 8.270 nan 0.000 0.493 280 A N -0.490 122.328 122.820 -0.005 0.000 2.564 280 A HA 0.642 4.808 4.320 -0.257 0.000 0.291 280 A C -1.367 176.229 177.584 0.019 0.000 1.102 280 A CA -0.713 51.299 52.037 -0.041 0.000 0.660 280 A CB 1.632 20.564 19.000 -0.112 0.000 1.283 280 A HN 0.148 nan 8.150 nan 0.000 0.430 281 S N -1.043 114.663 115.700 0.011 0.000 2.634 281 S HA 0.822 5.138 4.470 -0.257 0.000 0.296 281 S C -1.239 173.456 174.600 0.158 0.000 1.104 281 S CA -0.482 57.753 58.200 0.059 0.000 0.920 281 S CB 1.512 64.719 63.200 0.010 0.000 1.111 281 S HN 1.545 nan 8.310 nan 0.000 0.493 282 L N -0.405 120.910 121.223 0.155 0.000 2.393 282 L HA 0.905 5.091 4.340 -0.257 0.000 0.260 282 L C -0.771 176.188 176.870 0.149 0.000 1.002 282 L CA -0.551 54.409 54.840 0.199 0.000 0.818 282 L CB 1.573 43.748 42.059 0.193 0.000 1.369 282 L HN 0.723 nan 8.230 nan 0.000 0.412 283 E N 0.726 121.033 120.200 0.178 0.000 2.321 283 E HA 0.511 4.707 4.350 -0.257 0.000 0.278 283 E C -2.369 174.399 176.600 0.279 0.000 0.902 283 E CA -0.516 55.996 56.400 0.188 0.000 0.758 283 E CB 1.905 31.680 29.700 0.126 0.000 1.213 283 E HN 0.718 nan 8.360 nan 0.000 0.426 284 W N 5.736 127.088 121.300 0.086 0.000 2.915 284 W HA 0.592 5.098 4.660 -0.256 0.000 0.337 284 W C -2.023 174.595 176.519 0.165 0.000 1.102 284 W CA -0.607 56.799 57.345 0.103 0.000 1.224 284 W CB 1.314 30.809 29.460 0.059 0.000 1.416 284 W HN 0.514 nan 8.180 nan 0.000 0.503 285 W N 8.183 129.025 121.300 -0.763 0.000 2.683 285 W HA 0.230 4.736 4.660 -0.257 0.000 0.329 285 W C 1.057 176.783 176.519 -1.321 0.000 1.037 285 W CA -1.443 55.467 57.345 -0.726 0.000 1.232 285 W CB 1.107 30.328 29.460 -0.399 0.000 1.390 285 W HN 0.573 nan 8.180 nan 0.000 0.465 286 D N 2.010 121.843 120.400 -0.946 0.000 2.265 286 D HA -0.243 4.243 4.640 -0.257 0.000 0.208 286 D C 0.696 176.528 176.300 -0.779 0.000 0.977 286 D CA 1.502 54.913 54.000 -0.982 0.000 0.871 286 D CB -0.136 40.427 40.800 -0.394 0.000 0.925 286 D HN 0.729 nan 8.370 nan 0.000 0.485 287 E N -0.567 118.958 120.200 -1.125 0.000 2.481 287 E HA 0.056 4.252 4.350 -0.257 0.000 0.195 287 E C 0.372 176.367 176.600 -1.009 0.000 1.047 287 E CA 0.161 55.928 56.400 -1.056 0.000 0.867 287 E CB 0.335 29.292 29.700 -1.238 0.000 0.858 287 E HN 0.092 nan 8.360 nan 0.000 0.513 288 R N 0.700 120.575 120.500 -1.041 0.000 2.674 288 R HA 0.128 4.314 4.340 -0.257 0.000 0.270 288 R C -2.141 173.820 176.300 -0.566 0.000 1.492 288 R CA -1.286 54.430 56.100 -0.641 0.000 1.624 288 R CB 0.470 30.462 30.300 -0.513 0.000 1.307 288 R HN 0.078 nan 8.270 nan 0.000 0.683 289 P HA -0.150 nan 4.420 nan 0.000 0.221 289 P C 0.174 177.505 177.300 0.051 0.000 1.145 289 P CA 1.159 64.052 63.100 -0.346 0.000 0.795 289 P CB 0.236 31.627 31.700 -0.514 0.000 0.775 290 N N -1.351 117.344 118.700 -0.007 0.000 2.398 290 N HA 0.018 4.604 4.740 -0.257 0.000 0.188 290 N C 0.140 175.710 175.510 0.100 0.000 1.122 290 N CA -0.035 53.065 53.050 0.082 0.000 0.866 290 N CB -0.014 38.503 38.487 0.051 0.000 0.970 290 N HN 0.244 nan 8.380 nan 0.000 0.462 291 Q N 0.607 120.456 119.800 0.083 0.000 2.375 291 Q HA 0.569 4.755 4.340 -0.257 0.000 0.271 291 Q C -1.607 174.512 176.000 0.198 0.000 1.074 291 Q CA -0.626 55.246 55.803 0.116 0.000 0.808 291 Q CB 2.688 31.463 28.738 0.061 0.000 1.327 291 Q HN 0.021 nan 8.270 nan 0.000 0.441 292 L N 0.740 122.098 121.223 0.225 0.000 2.404 292 L HA 0.606 4.792 4.340 -0.257 0.000 0.272 292 L C -0.959 176.040 176.870 0.215 0.000 0.980 292 L CA -0.157 54.846 54.840 0.271 0.000 0.836 292 L CB 2.169 44.382 42.059 0.257 0.000 1.238 292 L HN 0.601 nan 8.230 nan 0.000 0.408 293 S N 4.315 120.139 115.700 0.206 0.000 2.528 293 S HA 0.524 4.840 4.470 -0.257 0.000 0.277 293 S C -0.862 173.892 174.600 0.257 0.000 1.297 293 S CA -0.165 58.146 58.200 0.185 0.000 1.052 293 S CB 0.101 63.383 63.200 0.136 0.000 0.917 293 S HN 0.440 nan 8.310 nan 0.000 0.492 294 F N 4.220 124.194 119.950 0.039 0.000 2.496 294 F HA 0.466 4.839 4.527 -0.256 0.000 0.341 294 F C -0.722 175.082 175.800 0.006 0.000 1.134 294 F CA -1.223 56.790 58.000 0.021 0.000 0.968 294 F CB 1.375 40.381 39.000 0.009 0.000 1.205 294 F HN 0.632 nan 8.300 nan 0.000 0.436 295 E N 5.536 125.588 120.200 -0.246 0.000 2.183 295 E HA 0.354 4.550 4.350 -0.257 0.000 0.250 295 E C -1.027 175.326 176.600 -0.410 0.000 0.901 295 E CA -0.618 55.602 56.400 -0.300 0.000 0.741 295 E CB 1.884 31.517 29.700 -0.111 0.000 1.182 295 E HN 0.311 nan 8.360 nan 0.000 0.425 296 V N 3.422 123.000 119.914 -0.560 0.000 2.455 296 V HA 0.011 3.977 4.120 -0.257 0.000 0.273 296 V C 0.394 176.362 176.094 -0.211 0.000 1.045 296 V CA -0.466 61.591 62.300 -0.404 0.000 0.976 296 V CB 0.996 32.567 31.823 -0.419 0.000 0.993 296 V HN 0.631 nan 8.190 nan 0.000 0.475 297 Q N 3.958 123.674 119.800 -0.140 0.000 2.283 297 Q HA 0.309 4.495 4.340 -0.257 0.000 0.301 297 Q C 1.164 177.117 176.000 -0.078 0.000 1.063 297 Q CA 1.433 57.182 55.803 -0.090 0.000 0.952 297 Q CB 0.279 28.980 28.738 -0.061 0.000 1.166 297 Q HN 1.145 nan 8.270 nan 0.000 0.381 298 G N 2.708 111.469 108.800 -0.066 0.000 2.159 298 G HA2 -0.206 3.600 3.960 -0.257 0.000 0.256 298 G HA3 -0.206 3.600 3.960 -0.257 0.000 0.256 298 G C -0.201 174.664 174.900 -0.059 0.000 0.977 298 G CA 0.341 45.409 45.100 -0.053 0.000 0.652 298 G HN 0.578 nan 8.290 nan 0.000 0.531 299 Q N -0.490 119.260 119.800 -0.082 0.000 2.458 299 Q HA 0.567 4.753 4.340 -0.257 0.000 0.282 299 Q C -2.639 173.307 176.000 -0.091 0.000 1.106 299 Q CA -1.702 54.049 55.803 -0.086 0.000 0.814 299 Q CB 1.289 29.959 28.738 -0.113 0.000 1.425 299 Q HN 0.155 nan 8.270 nan 0.000 0.437 300 P HA 0.199 nan 4.420 nan 0.000 0.271 300 P C -1.025 176.223 177.300 -0.087 0.000 1.216 300 P CA -0.037 63.024 63.100 -0.064 0.000 0.771 300 P CB 0.463 32.136 31.700 -0.045 0.000 0.864 301 A N 3.393 126.170 122.820 -0.072 0.000 2.483 301 A HA 0.204 4.370 4.320 -0.257 0.000 0.238 301 A C -0.015 177.543 177.584 -0.042 0.000 1.070 301 A CA 0.134 52.127 52.037 -0.075 0.000 0.770 301 A CB -0.070 18.906 19.000 -0.041 0.000 1.008 301 A HN 0.593 nan 8.150 nan 0.000 0.497 302 Q N -0.043 119.745 119.800 -0.020 0.000 2.394 302 Q HA 0.622 4.808 4.340 -0.257 0.000 0.273 302 Q C -1.700 174.355 176.000 0.091 0.000 1.089 302 Q CA -0.666 55.159 55.803 0.037 0.000 0.812 302 Q CB 2.345 31.127 28.738 0.074 0.000 1.353 302 Q HN 0.600 nan 8.270 nan 0.000 0.438 303 I N 2.054 122.671 120.570 0.079 0.000 2.382 303 I HA 0.231 4.247 4.170 -0.257 0.000 0.286 303 I C -1.169 175.027 176.117 0.130 0.000 1.002 303 I CA -0.329 61.036 61.300 0.109 0.000 1.135 303 I CB 1.241 39.295 38.000 0.090 0.000 1.288 303 I HN 0.360 nan 8.210 nan 0.000 0.448 304 L N 6.521 127.849 121.223 0.175 0.000 2.292 304 L HA 0.425 4.612 4.340 -0.257 0.000 0.284 304 L C 0.312 177.342 176.870 0.265 0.000 1.065 304 L CA -0.066 54.933 54.840 0.266 0.000 0.806 304 L CB 0.478 42.688 42.059 0.252 0.000 1.175 304 L HN 0.444 nan 8.230 nan 0.000 0.431 305 E N 3.171 123.561 120.200 0.317 0.000 2.179 305 E HA 0.267 4.463 4.350 -0.257 0.000 0.275 305 E C -0.343 176.307 176.600 0.083 0.000 0.945 305 E CA -0.854 55.647 56.400 0.169 0.000 0.792 305 E CB 1.839 31.622 29.700 0.138 0.000 1.125 305 E HN 0.379 nan 8.360 nan 0.000 0.397 306 R N 1.187 121.735 120.500 0.081 0.000 2.697 306 R HA 0.174 4.360 4.340 -0.257 0.000 0.265 306 R C 0.529 176.828 176.300 -0.002 0.000 1.009 306 R CA 1.248 57.381 56.100 0.055 0.000 1.099 306 R CB 0.076 30.431 30.300 0.091 0.000 0.965 306 R HN 0.748 nan 8.270 nan 0.000 0.428 310 Y N 1.333 121.637 120.300 0.006 0.000 2.511 310 Y HA 0.628 5.024 4.550 -0.257 0.000 0.279 310 Y C 0.934 176.834 175.900 0.001 0.000 1.157 310 Y CA -1.232 56.870 58.100 0.003 0.000 1.300 310 Y CB -0.473 37.995 38.460 0.013 0.000 1.052 310 Y HN 0.036 nan 8.280 nan 0.000 0.529 311 L N 1.472 122.694 121.223 -0.000 0.000 2.464 311 L HA 0.084 4.270 4.340 -0.257 0.000 0.264 311 L C 1.022 177.932 176.870 0.067 0.000 1.199 311 L CA -0.453 54.431 54.840 0.073 0.000 0.818 311 L CB 0.188 42.236 42.059 -0.018 0.000 1.102 311 L HN 0.282 nan 8.230 nan 0.000 0.473 312 H N 2.982 122.054 119.070 0.003 0.000 2.815 312 H HA 0.044 4.447 4.556 -0.256 0.000 0.350 312 H C -1.908 173.410 175.328 -0.017 0.000 1.080 312 H CA -1.385 54.657 56.048 -0.009 0.000 1.433 312 H CB 1.609 31.358 29.762 -0.021 0.000 1.432 312 H HN 0.311 nan 8.280 nan 0.000 0.592 313 P HA -0.190 nan 4.420 nan 0.000 0.216 313 P C 1.085 178.456 177.300 0.119 0.000 1.154 313 P CA 1.462 64.519 63.100 -0.071 0.000 0.865 313 P CB 0.358 31.946 31.700 -0.187 0.000 0.789 314 N N -0.827 118.105 118.700 0.387 0.000 2.289 314 N HA -0.099 4.487 4.740 -0.257 0.000 0.184 314 N C 1.503 177.072 175.510 0.098 0.000 1.016 314 N CA 1.396 54.565 53.050 0.199 0.000 0.872 314 N CB -0.762 37.793 38.487 0.112 0.000 0.973 314 N HN 0.121 nan 8.380 nan 0.000 0.433 315 A N -0.259 122.628 122.820 0.112 0.000 2.208 315 A HA 0.180 4.346 4.320 -0.257 0.000 0.209 315 A C 1.981 179.584 177.584 0.032 0.000 1.161 315 A CA 0.269 52.336 52.037 0.048 0.000 0.782 315 A CB -0.091 18.936 19.000 0.046 0.000 0.816 315 A HN 0.180 nan 8.150 nan 0.000 0.477 316 L N -0.405 120.835 121.223 0.028 0.000 2.515 316 L HA 0.117 4.303 4.340 -0.257 0.000 0.223 316 L C 2.291 179.160 176.870 -0.002 0.000 1.079 316 L CA 0.466 55.307 54.840 0.001 0.000 0.857 316 L CB -0.334 41.714 42.059 -0.019 0.000 1.050 316 L HN 0.578 nan 8.230 nan 0.000 0.476 317 I N -1.711 118.863 120.570 0.007 0.000 2.194 317 I HA -0.272 3.744 4.170 -0.257 0.000 0.246 317 I C 1.203 177.307 176.117 -0.021 0.000 1.093 317 I CA 1.750 63.048 61.300 -0.003 0.000 1.355 317 I CB -0.453 37.556 38.000 0.015 0.000 1.046 317 I HN 0.142 nan 8.210 nan 0.000 0.413 318 D N 1.160 121.551 120.400 -0.015 0.000 2.349 318 D HA 0.038 4.524 4.640 -0.257 0.000 0.224 318 D C 0.024 176.308 176.300 -0.026 0.000 1.029 318 D CA 0.348 54.329 54.000 -0.032 0.000 0.879 318 D CB -0.402 40.388 40.800 -0.017 0.000 0.906 318 D HN 0.423 nan 8.370 nan 0.000 0.528 319 D N 0.343 120.734 120.400 -0.015 0.000 2.493 319 D HA 0.025 4.511 4.640 -0.257 0.000 0.240 319 D C 1.257 177.543 176.300 -0.023 0.000 1.142 319 D CA 0.325 54.322 54.000 -0.006 0.000 0.872 319 D CB 0.887 41.684 40.800 -0.005 0.000 1.173 319 D HN 0.075 nan 8.370 nan 0.000 0.467 320 R N 1.361 121.852 120.500 -0.015 0.000 2.404 320 R HA 0.420 4.606 4.340 -0.257 0.000 0.237 320 R C 0.298 176.575 176.300 -0.038 0.000 0.907 320 R CA -0.132 55.949 56.100 -0.033 0.000 1.063 320 R CB 0.889 31.171 30.300 -0.030 0.000 1.134 320 R HN 0.420 nan 8.270 nan 0.000 0.529 321 I N -1.235 119.322 120.570 -0.021 0.000 2.947 321 I HA 0.324 4.340 4.170 -0.257 0.000 0.301 321 I C -0.803 175.335 176.117 0.035 0.000 1.453 321 I CA -1.128 60.149 61.300 -0.038 0.000 0.984 321 I CB 1.850 39.794 38.000 -0.092 0.000 1.333 321 I HN 0.089 nan 8.210 nan 0.000 0.475 322 G N 2.733 111.584 108.800 0.086 0.000 2.559 322 G HA2 0.396 4.202 3.960 -0.257 0.000 0.235 322 G HA3 0.396 4.202 3.960 -0.257 0.000 0.235 322 G C 0.332 175.352 174.900 0.200 0.000 1.266 322 G CA 0.253 45.452 45.100 0.164 0.000 0.847 322 G HN 0.939 nan 8.290 nan 0.000 0.583 323 G N -0.916 107.931 108.800 0.078 0.000 2.559 323 G HA2 0.503 4.309 3.960 -0.257 0.000 0.235 323 G HA3 0.503 4.309 3.960 -0.257 0.000 0.235 323 G C 1.238 176.132 174.900 -0.010 0.000 1.266 323 G CA 0.550 45.670 45.100 0.034 0.000 0.847 323 G HN 2.016 nan 8.290 nan 0.000 0.583 324 G N 0.527 109.309 108.800 -0.029 0.000 2.345 324 G HA2 -0.240 3.566 3.960 -0.257 0.000 0.218 324 G HA3 -0.240 3.566 3.960 -0.257 0.000 0.218 324 G C 0.457 175.270 174.900 -0.144 0.000 1.058 324 G CA 0.314 45.345 45.100 -0.116 0.000 0.632 324 G HN 0.950 nan 8.290 nan 0.000 0.508 325 H N 2.952 122.028 119.070 0.009 0.000 2.690 325 H HA 0.372 4.774 4.556 -0.257 0.000 0.314 325 H C -2.138 173.200 175.328 0.017 0.000 1.069 325 H CA -0.593 55.461 56.048 0.010 0.000 1.436 325 H CB 1.376 31.142 29.762 0.007 0.000 1.462 325 H HN 0.292 nan 8.280 nan 0.000 0.511 326 P HA 0.114 nan 4.420 nan 0.000 0.281 326 P C -0.065 177.293 177.300 0.097 0.000 1.286 326 P CA -0.189 62.960 63.100 0.082 0.000 0.772 326 P CB 1.324 33.049 31.700 0.043 0.000 0.862 327 E N 1.514 121.781 120.200 0.112 0.000 2.322 327 E HA 0.574 4.770 4.350 -0.257 0.000 0.257 327 E C 0.613 177.313 176.600 0.166 0.000 1.155 327 E CA -0.660 55.818 56.400 0.131 0.000 0.936 327 E CB 0.991 30.776 29.700 0.142 0.000 1.130 327 E HN 0.572 nan 8.360 nan 0.000 0.465 328 G N -0.282 108.643 108.800 0.207 0.000 2.975 328 G HA2 0.236 4.042 3.960 -0.257 0.000 0.291 328 G HA3 0.236 4.042 3.960 -0.257 0.000 0.291 328 G C -0.062 175.019 174.900 0.302 0.000 1.334 328 G CA -0.651 44.602 45.100 0.254 0.000 0.843 328 G HN 0.418 nan 8.290 nan 0.000 0.548 329 L N -0.620 120.741 121.223 0.230 0.000 2.127 329 L HA 0.105 4.291 4.340 -0.257 0.000 0.211 329 L C 2.410 179.233 176.870 -0.078 0.000 1.089 329 L CA 1.865 56.745 54.840 0.066 0.000 0.757 329 L CB -0.718 41.297 42.059 -0.073 0.000 0.899 329 L HN 0.479 nan 8.230 nan 0.000 0.434 330 F N -0.079 119.859 119.950 -0.020 0.000 2.171 330 F HA -0.180 4.193 4.527 -0.257 0.000 0.300 330 F C 2.367 178.169 175.800 0.003 0.000 1.090 330 F CA 1.381 59.346 58.000 -0.059 0.000 1.293 330 F CB -0.381 38.574 39.000 -0.075 0.000 1.013 330 F HN 0.140 nan 8.300 nan 0.000 0.486 331 E N 0.122 120.430 120.200 0.180 0.000 2.072 331 E HA -0.111 4.085 4.350 -0.257 0.000 0.191 331 E C 2.355 178.974 176.600 0.031 0.000 0.985 331 E CA 1.152 57.611 56.400 0.098 0.000 0.801 331 E CB -0.644 29.114 29.700 0.096 0.000 0.750 331 E HN 0.269 nan 8.360 nan 0.000 0.452 332 A N -0.105 122.669 122.820 -0.077 0.000 1.908 332 A HA -0.188 3.978 4.320 -0.257 0.000 0.218 332 A C 1.866 179.407 177.584 -0.071 0.000 1.181 332 A CA 1.419 53.314 52.037 -0.236 0.000 0.627 332 A CB -1.042 17.500 19.000 -0.763 0.000 0.818 332 A HN 0.363 nan 8.150 nan 0.000 0.445 333 W N -0.312 120.864 121.300 -0.206 0.000 2.388 333 W HA 0.031 4.536 4.660 -0.258 0.000 0.294 333 W C 2.776 179.279 176.519 -0.027 0.000 1.212 333 W CA 1.323 58.593 57.345 -0.126 0.000 1.271 333 W CB -0.454 28.914 29.460 -0.152 0.000 1.126 333 W HN 0.398 nan 8.180 nan 0.000 0.535 334 A N 0.508 123.440 122.820 0.187 0.000 1.877 334 A HA -0.238 3.928 4.320 -0.257 0.000 0.216 334 A C 1.931 179.572 177.584 0.096 0.000 1.186 334 A CA 1.991 54.101 52.037 0.122 0.000 0.620 334 A CB -0.924 18.116 19.000 0.067 0.000 0.822 334 A HN 0.287 nan 8.150 nan 0.000 0.443 335 N N -0.211 118.507 118.700 0.029 0.000 2.166 335 N HA -0.140 4.446 4.740 -0.257 0.000 0.186 335 N C 1.607 177.087 175.510 -0.049 0.000 1.019 335 N CA 1.489 54.542 53.050 0.005 0.000 0.856 335 N CB -0.561 37.907 38.487 -0.031 0.000 0.993 335 N HN 0.465 nan 8.380 nan 0.000 0.426 336 L N -0.050 121.069 121.223 -0.174 0.000 2.027 336 L HA -0.099 4.087 4.340 -0.257 0.000 0.206 336 L C 1.980 178.444 176.870 -0.676 0.000 1.074 336 L CA 1.481 56.032 54.840 -0.481 0.000 0.745 336 L CB -0.683 40.990 42.059 -0.644 0.000 0.898 336 L HN 0.044 nan 8.230 nan 0.000 0.433 337 Y N -1.979 118.087 120.300 -0.390 0.000 2.274 337 Y HA -0.302 4.094 4.550 -0.256 0.000 0.290 337 Y C 2.388 178.325 175.900 0.062 0.000 1.145 337 Y CA 2.101 60.117 58.100 -0.141 0.000 1.203 337 Y CB -0.362 38.078 38.460 -0.032 0.000 0.984 337 Y HN 0.322 nan 8.280 nan 0.000 0.533 338 Y N 0.743 121.076 120.300 0.056 0.000 2.242 338 Y HA -0.207 4.190 4.550 -0.254 0.000 0.291 338 Y C 2.270 178.142 175.900 -0.046 0.000 1.137 338 Y CA 1.420 59.541 58.100 0.035 0.000 1.181 338 Y CB -0.241 38.215 38.460 -0.006 0.000 0.989 338 Y HN -0.057 nan 8.280 nan 0.000 0.527 339 R N -1.269 119.152 120.500 -0.132 0.000 2.092 339 R HA -0.153 4.033 4.340 -0.257 0.000 0.231 339 R C 2.020 178.150 176.300 -0.283 0.000 1.119 339 R CA 1.391 57.356 56.100 -0.225 0.000 0.970 339 R CB -0.641 29.559 30.300 -0.167 0.000 0.864 339 R HN 0.307 nan 8.270 nan 0.000 0.440 340 F N 1.034 120.808 119.950 -0.293 0.000 2.102 340 F HA -0.117 4.271 4.527 -0.233 0.000 0.298 340 F C 2.652 178.255 175.800 -0.328 0.000 1.105 340 F CA 0.854 58.604 58.000 -0.415 0.000 1.239 340 F CB -1.189 37.594 39.000 -0.362 0.000 0.991 340 F HN 0.035 nan 8.300 nan 0.000 0.474 341 A N 0.309 123.148 122.820 0.032 0.000 1.908 341 A HA -0.168 3.998 4.320 -0.257 0.000 0.218 341 A C 2.367 179.742 177.584 -0.348 0.000 1.181 341 A CA 1.595 53.510 52.037 -0.202 0.000 0.627 341 A CB -1.174 17.627 19.000 -0.331 0.000 0.818 341 A HN 0.384 nan 8.150 nan 0.000 0.445 342 L N -0.836 120.133 121.223 -0.423 0.000 2.083 342 L HA -0.089 4.097 4.340 -0.257 0.000 0.209 342 L C 2.030 178.726 176.870 -0.289 0.000 1.083 342 L CA 0.485 55.097 54.840 -0.380 0.000 0.752 342 L CB -0.875 40.952 42.059 -0.387 0.000 0.899 342 L HN 0.484 nan 8.230 nan 0.000 0.433 346 A N 0.197 122.952 122.820 -0.109 0.000 1.986 346 A HA -0.119 4.048 4.320 -0.257 0.000 0.220 346 A C 2.043 179.605 177.584 -0.036 0.000 1.171 346 A CA 2.612 54.610 52.037 -0.065 0.000 0.640 346 A CB -0.953 18.009 19.000 -0.064 0.000 0.811 346 A HN 0.429 nan 8.150 nan 0.000 0.451 347 T N -0.299 114.231 114.554 -0.040 0.000 2.896 347 T HA -0.069 4.127 4.350 -0.257 0.000 0.263 347 T C 1.462 176.188 174.700 0.044 0.000 1.050 347 T CA 1.246 63.355 62.100 0.014 0.000 1.140 347 T CB -0.282 68.616 68.868 0.051 0.000 0.877 347 T HN 0.452 nan 8.240 nan 0.000 0.457 348 D N 1.421 121.851 120.400 0.050 0.000 2.077 348 D HA 0.006 4.492 4.640 -0.257 0.000 0.196 348 D C 2.239 178.550 176.300 0.018 0.000 0.986 348 D CA 0.940 54.974 54.000 0.057 0.000 0.829 348 D CB -0.216 40.624 40.800 0.068 0.000 0.983 348 D HN 0.233 nan 8.370 nan 0.000 0.453 349 R N 0.484 120.983 120.500 -0.001 0.000 2.328 349 R HA 0.017 4.204 4.340 -0.257 0.000 0.207 349 R C 0.225 176.523 176.300 -0.003 0.000 1.056 349 R CA 0.282 56.378 56.100 -0.007 0.000 1.016 349 R CB -0.111 30.178 30.300 -0.017 0.000 0.872 349 R HN -0.039 nan 8.270 nan 0.000 0.471 350 S N 1.589 117.289 115.700 0.001 0.000 3.310 350 S HA -0.152 4.164 4.470 -0.257 0.000 0.431 350 S C -0.707 173.892 174.600 -0.001 0.000 0.807 350 S CA 0.824 59.026 58.200 0.003 0.000 1.358 350 S CB -0.866 62.337 63.200 0.005 0.000 1.027 350 S HN 0.677 nan 8.310 nan 0.000 0.666 355 L N 1.936 123.161 121.223 0.004 0.000 2.201 355 L HA -0.008 4.178 4.340 -0.257 0.000 0.212 355 L C 2.411 179.312 176.870 0.052 0.000 1.105 355 L CA 2.962 57.817 54.840 0.024 0.000 0.775 355 L CB -0.293 41.782 42.059 0.027 0.000 0.913 355 L HN 0.617 nan 8.230 nan 0.000 0.440 356 S N -1.046 114.674 115.700 0.034 0.000 2.428 356 S HA 0.023 4.340 4.470 -0.257 0.000 0.230 356 S C 1.864 176.484 174.600 0.033 0.000 1.014 356 S CA 0.514 58.734 58.200 0.034 0.000 0.957 356 S CB -0.628 62.586 63.200 0.023 0.000 0.784 356 S HN 0.410 nan 8.310 nan 0.000 0.499 357 A N 0.762 123.599 122.820 0.028 0.000 2.251 357 A HA 0.546 4.712 4.320 -0.257 0.000 0.209 357 A C 0.448 178.053 177.584 0.035 0.000 1.187 357 A CA -0.132 51.920 52.037 0.025 0.000 0.823 357 A CB -0.104 18.907 19.000 0.017 0.000 0.846 357 A HN 0.378 nan 8.150 nan 0.000 0.486 358 V N 0.864 120.812 119.914 0.057 0.000 2.378 358 V HA 0.366 4.332 4.120 -0.257 0.000 0.288 358 V C 0.154 176.353 176.094 0.175 0.000 1.016 358 V CA -0.765 61.587 62.300 0.086 0.000 0.840 358 V CB 1.310 33.163 31.823 0.050 0.000 0.994 358 V HN 0.480 nan 8.190 nan 0.000 0.431 359 R N 4.555 125.139 120.500 0.139 0.000 2.407 359 R HA 0.666 4.852 4.340 -0.257 0.000 0.303 359 R C -1.506 174.930 176.300 0.227 0.000 0.981 359 R CA -0.367 55.809 56.100 0.127 0.000 0.905 359 R CB 1.486 31.811 30.300 0.041 0.000 1.099 359 R HN 0.831 nan 8.270 nan 0.000 0.459 360 Y N 0.850 121.193 120.300 0.071 0.000 2.662 360 Y HA 0.419 4.810 4.550 -0.265 0.000 0.334 360 Y C -2.881 173.119 175.900 0.166 0.000 1.185 360 Y CA -2.324 55.823 58.100 0.079 0.000 1.074 360 Y CB 1.061 39.550 38.460 0.048 0.000 1.330 360 Y HN 0.486 nan 8.280 nan 0.000 0.458 361 P HA 0.267 nan 4.420 nan 0.000 0.271 361 P C -0.044 177.275 177.300 0.030 0.000 1.380 361 P CA 0.686 63.735 63.100 -0.085 0.000 0.992 361 P CB 0.797 32.309 31.700 -0.313 0.000 1.230 362 G N 2.110 110.752 108.800 -0.263 0.000 2.857 362 G HA2 0.229 4.035 3.960 -0.257 0.000 0.217 362 G HA3 0.229 4.035 3.960 -0.257 0.000 0.217 362 G C 0.753 175.641 174.900 -0.019 0.000 1.357 362 G CA -0.626 44.402 45.100 -0.121 0.000 1.033 362 G HN 0.323 nan 8.290 nan 0.000 0.571 363 I N 0.297 120.881 120.570 0.023 0.000 2.208 363 I HA -0.137 3.879 4.170 -0.257 0.000 0.245 363 I C 2.084 178.245 176.117 0.073 0.000 1.097 363 I CA 1.809 63.142 61.300 0.056 0.000 1.363 363 I CB -0.210 37.843 38.000 0.089 0.000 1.051 363 I HN 0.359 nan 8.210 nan 0.000 0.413 364 D N 0.817 121.253 120.400 0.061 0.000 2.104 364 D HA -0.176 4.310 4.640 -0.257 0.000 0.194 364 D C 2.239 178.602 176.300 0.105 0.000 0.994 364 D CA 1.677 55.728 54.000 0.085 0.000 0.830 364 D CB -0.431 40.408 40.800 0.066 0.000 0.959 364 D HN 0.500 nan 8.370 nan 0.000 0.452 365 A N 0.936 123.810 122.820 0.090 0.000 1.933 365 A HA -0.049 4.117 4.320 -0.257 0.000 0.218 365 A C 2.393 180.101 177.584 0.207 0.000 1.175 365 A CA 2.155 54.283 52.037 0.151 0.000 0.628 365 A CB -1.067 17.993 19.000 0.100 0.000 0.814 365 A HN 0.311 nan 8.150 nan 0.000 0.444 366 G N -0.517 108.376 108.800 0.155 0.000 2.421 366 G HA2 -0.111 3.695 3.960 -0.257 0.000 0.216 366 G HA3 -0.111 3.695 3.960 -0.257 0.000 0.216 366 G C 1.526 176.526 174.900 0.166 0.000 1.171 366 G CA 1.248 46.438 45.100 0.152 0.000 0.775 366 G HN 0.311 nan 8.290 nan 0.000 0.543 367 V N 0.883 120.882 119.914 0.143 0.000 2.255 367 V HA -0.156 3.810 4.120 -0.257 0.000 0.247 367 V C 2.855 179.053 176.094 0.172 0.000 1.051 367 V CA 2.101 64.484 62.300 0.139 0.000 1.018 367 V CB -0.398 31.495 31.823 0.116 0.000 0.641 367 V HN 0.278 nan 8.190 nan 0.000 0.445 368 E N 0.639 120.958 120.200 0.199 0.000 2.118 368 E HA -0.172 4.025 4.350 -0.257 0.000 0.195 368 E C 2.342 179.131 176.600 0.314 0.000 0.992 368 E CA 1.475 58.036 56.400 0.269 0.000 0.804 368 E CB -0.892 28.966 29.700 0.263 0.000 0.741 368 E HN 0.624 nan 8.360 nan 0.000 0.458 369 G N 0.910 109.879 108.800 0.282 0.000 2.440 369 G HA2 -0.225 3.581 3.960 -0.257 0.000 0.218 369 G HA3 -0.225 3.581 3.960 -0.257 0.000 0.218 369 G C 1.846 176.952 174.900 0.344 0.000 1.154 369 G CA 1.054 46.349 45.100 0.326 0.000 0.767 369 G HN 0.223 nan 8.290 nan 0.000 0.552 370 V N 0.436 120.509 119.914 0.265 0.000 2.358 370 V HA -0.111 3.855 4.120 -0.257 0.000 0.246 370 V C 2.772 178.983 176.094 0.194 0.000 1.047 370 V CA 1.943 64.374 62.300 0.218 0.000 1.035 370 V CB -0.457 31.463 31.823 0.162 0.000 0.658 370 V HN 0.339 nan 8.190 nan 0.000 0.452 371 R N -1.389 119.219 120.500 0.180 0.000 2.081 371 R HA -0.232 3.954 4.340 -0.257 0.000 0.235 371 R C 2.183 178.581 176.300 0.164 0.000 1.131 371 R CA 2.104 58.256 56.100 0.087 0.000 0.960 371 R CB -0.362 29.917 30.300 -0.034 0.000 0.856 371 R HN 0.641 nan 8.270 nan 0.000 0.436 372 W N 0.641 122.055 121.300 0.190 0.000 2.338 372 W HA -0.212 4.292 4.660 -0.260 0.000 0.304 372 W C 1.793 178.406 176.519 0.157 0.000 1.212 372 W CA 1.442 58.953 57.345 0.276 0.000 1.264 372 W CB -0.379 29.242 29.460 0.268 0.000 1.142 372 W HN -0.164 nan 8.180 nan 0.000 0.512 373 V N 0.420 120.481 119.914 0.245 0.000 2.343 373 V HA -0.314 3.652 4.120 -0.257 0.000 0.247 373 V C 2.182 178.233 176.094 -0.071 0.000 1.051 373 V CA 2.402 64.722 62.300 0.033 0.000 1.036 373 V CB -1.002 30.928 31.823 0.179 0.000 0.654 373 V HN 0.246 nan 8.190 nan 0.000 0.451 374 E N -0.138 120.058 120.200 -0.007 0.000 2.077 374 E HA -0.220 3.976 4.350 -0.257 0.000 0.193 374 E C 2.528 179.076 176.600 -0.087 0.000 0.989 374 E CA 1.051 57.428 56.400 -0.039 0.000 0.800 374 E CB 0.020 29.711 29.700 -0.015 0.000 0.746 374 E HN 0.372 nan 8.360 nan 0.000 0.452 375 R N 0.056 120.494 120.500 -0.104 0.000 2.081 375 R HA -0.105 4.081 4.340 -0.257 0.000 0.235 375 R C 2.475 178.674 176.300 -0.169 0.000 1.131 375 R CA 1.105 57.139 56.100 -0.110 0.000 0.960 375 R CB -1.122 29.145 30.300 -0.056 0.000 0.856 375 R HN 0.364 nan 8.270 nan 0.000 0.436 376 C N 0.234 119.345 119.300 -0.315 0.000 2.429 376 C HA -0.046 4.260 4.460 -0.257 0.000 0.277 376 C C 2.907 177.762 174.990 -0.225 0.000 1.262 376 C CA 0.507 59.302 59.018 -0.372 0.000 1.733 376 C CB -0.759 26.586 27.740 -0.659 0.000 2.010 376 C HN 0.215 nan 8.230 nan 0.000 0.483 377 V N 0.777 120.584 119.914 -0.179 0.000 2.358 377 V HA -0.185 3.781 4.120 -0.257 0.000 0.246 377 V C 2.340 178.375 176.094 -0.098 0.000 1.047 377 V CA 1.871 64.098 62.300 -0.122 0.000 1.035 377 V CB -0.786 30.980 31.823 -0.096 0.000 0.658 377 V HN 0.509 nan 8.190 nan 0.000 0.452 378 L N 0.419 121.588 121.223 -0.091 0.000 2.012 378 L HA -0.164 4.022 4.340 -0.257 0.000 0.210 378 L C 2.667 179.497 176.870 -0.067 0.000 1.073 378 L CA 2.560 57.360 54.840 -0.067 0.000 0.748 378 L CB -0.944 41.082 42.059 -0.055 0.000 0.891 378 L HN 0.360 nan 8.230 nan 0.000 0.431 379 S N -0.717 114.934 115.700 -0.081 0.000 2.353 379 S HA -0.200 4.116 4.470 -0.257 0.000 0.222 379 S C 2.171 176.716 174.600 -0.092 0.000 1.035 379 S CA 1.482 59.631 58.200 -0.085 0.000 1.025 379 S CB -0.639 62.495 63.200 -0.111 0.000 0.902 379 S HN 0.664 nan 8.310 nan 0.000 0.440 380 A N 1.225 123.983 122.820 -0.102 0.000 1.902 380 A HA -0.105 4.062 4.320 -0.257 0.000 0.217 380 A C 1.864 179.403 177.584 -0.076 0.000 1.181 380 A CA 1.944 53.926 52.037 -0.091 0.000 0.623 380 A CB -0.971 17.971 19.000 -0.096 0.000 0.818 380 A HN 0.580 nan 8.150 nan 0.000 0.443 381 D N 0.015 120.372 120.400 -0.071 0.000 2.350 381 D HA -0.038 4.448 4.640 -0.257 0.000 0.216 381 D C 0.439 176.709 176.300 -0.051 0.000 0.968 381 D CA 0.597 54.561 54.000 -0.059 0.000 0.894 381 D CB -0.156 40.610 40.800 -0.056 0.000 0.909 381 D HN 0.408 nan 8.370 nan 0.000 0.520 382 N N 0.928 119.597 118.700 -0.052 0.000 2.467 382 N HA -0.007 4.579 4.740 -0.257 0.000 0.278 382 N C -0.603 174.878 175.510 -0.048 0.000 1.306 382 N CA -0.029 52.995 53.050 -0.043 0.000 0.905 382 N CB 1.059 39.526 38.487 -0.033 0.000 1.236 382 N HN -0.097 nan 8.380 nan 0.000 0.509 383 D N 0.530 120.896 120.400 -0.056 0.000 2.800 383 D HA -0.183 4.303 4.640 -0.257 0.000 0.232 383 D C -0.669 175.582 176.300 -0.082 0.000 1.137 383 D CA 0.875 54.839 54.000 -0.061 0.000 0.718 383 D CB -1.482 39.289 40.800 -0.047 0.000 1.084 383 D HN 0.193 nan 8.370 nan 0.000 0.432 384 S N -1.930 113.710 115.700 -0.101 0.000 3.748 384 S HA -0.258 4.058 4.470 -0.257 0.000 0.329 384 S C 0.802 175.281 174.600 -0.200 0.000 1.104 384 S CA 0.648 58.755 58.200 -0.154 0.000 0.954 384 S CB -2.169 60.933 63.200 -0.164 0.000 0.910 384 S HN 0.789 nan 8.310 nan 0.000 0.494 385 I N -2.435 118.061 120.570 -0.125 0.000 3.004 385 I HA 0.513 4.529 4.170 -0.257 0.000 0.287 385 I C 0.903 176.972 176.117 -0.080 0.000 1.144 385 I CA -0.894 60.358 61.300 -0.080 0.000 1.353 385 I CB 0.450 38.453 38.000 0.006 0.000 1.417 385 I HN 0.187 nan 8.210 nan 0.000 0.602 386 W N 2.956 124.250 121.300 -0.010 0.000 2.202 386 W HA 0.525 5.031 4.660 -0.258 0.000 0.332 386 W C -0.454 176.062 176.519 -0.005 0.000 1.263 386 W CA -0.225 57.116 57.345 -0.006 0.000 1.223 386 W CB 0.936 30.395 29.460 -0.000 0.000 1.128 386 W HN 0.183 nan 8.180 nan 0.000 0.573 387 V N 2.757 122.841 119.914 0.283 0.000 2.760 387 V HA 0.591 4.557 4.120 -0.257 0.000 0.309 387 V C 0.036 176.236 176.094 0.176 0.000 1.077 387 V CA -1.493 60.904 62.300 0.161 0.000 0.910 387 V CB 1.379 33.249 31.823 0.078 0.000 1.008 387 V HN 0.653 nan 8.190 nan 0.000 0.424 388 A N 2.690 125.584 122.820 0.123 0.000 2.462 388 A HA 0.324 4.490 4.320 -0.257 0.000 0.243 388 A C 0.513 178.185 177.584 0.148 0.000 1.076 388 A CA 0.178 52.289 52.037 0.123 0.000 0.773 388 A CB -0.050 18.995 19.000 0.075 0.000 1.010 388 A HN 0.980 nan 8.150 nan 0.000 0.493 389 Y N 1.126 121.469 120.300 0.071 0.000 2.200 389 Y HA -0.043 4.353 4.550 -0.257 0.000 0.290 389 Y C 1.048 176.992 175.900 0.073 0.000 1.137 389 Y CA 2.273 60.423 58.100 0.082 0.000 1.163 389 Y CB 0.182 38.706 38.460 0.107 0.000 0.988 389 Y HN 0.775 nan 8.280 nan 0.000 0.518 390 E N 0.000 120.209 120.200 0.015 0.000 2.725 390 E HA 0.000 4.196 4.350 -0.257 0.000 0.291 390 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 390 E CB 0.000 29.712 29.700 0.021 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440