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_B DATA FIRST_RESID 8 DATA SEQUENCE IPQPIRWAXV GGGSQSQIGY 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 DRSDTQALSA DATA SEQUENCE VRYPGIDAGV EGVRWVERCV LSADNDSIWV AY 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 0.000 176.102 176.117 -0.025 0.000 1.063 8 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 8 I CB 0.000 37.940 38.000 -0.101 0.000 1.214 9 P HA -0.096 nan 4.420 nan 0.000 0.219 9 P C -0.056 177.236 177.300 -0.014 0.000 1.146 9 P CA 1.313 64.405 63.100 -0.012 0.000 0.808 9 P CB 0.773 32.467 31.700 -0.010 0.000 0.779 10 Q N 0.166 119.951 119.800 -0.025 0.000 2.359 10 Q HA 0.513 4.851 4.340 -0.004 0.000 0.274 10 Q C -3.043 172.930 176.000 -0.045 0.000 1.074 10 Q CA -2.497 53.293 55.803 -0.021 0.000 0.810 10 Q CB 1.897 30.630 28.738 -0.008 0.000 1.342 10 Q HN -0.072 nan 8.270 nan 0.000 0.427 11 P HA 0.123 nan 4.420 nan 0.000 0.268 11 P C -0.291 176.981 177.300 -0.046 0.000 1.204 11 P CA 0.081 63.148 63.100 -0.055 0.000 0.768 11 P CB 0.781 32.489 31.700 0.012 0.000 0.842 12 I N 3.872 124.347 120.570 -0.158 0.000 2.517 12 I HA 0.055 4.223 4.170 -0.004 0.000 0.285 12 I C 1.443 177.687 176.117 0.211 0.000 1.106 12 I CA -0.144 61.125 61.300 -0.051 0.000 1.402 12 I CB 0.103 37.931 38.000 -0.288 0.000 1.399 12 I HN 0.163 nan 8.210 nan 0.000 0.535 13 R N 5.437 126.066 120.500 0.215 0.000 2.446 13 R HA 0.024 4.362 4.340 -0.004 0.000 0.325 13 R C -0.766 175.787 176.300 0.422 0.000 0.997 13 R CA 0.109 56.371 56.100 0.270 0.000 1.010 13 R CB 0.316 30.724 30.300 0.179 0.000 0.946 13 R HN 0.517 nan 8.270 nan 0.000 0.422 14 W N 2.369 123.816 121.300 0.246 0.000 2.736 14 W HA 0.627 5.284 4.660 -0.004 0.000 0.355 14 W C -1.219 175.402 176.519 0.170 0.000 1.102 14 W CA -0.524 56.971 57.345 0.250 0.000 1.164 14 W CB 1.507 31.171 29.460 0.341 0.000 1.422 14 W HN 0.604 nan 8.180 nan 0.000 0.572 18 G N 3.246 111.981 108.800 -0.108 0.000 2.568 18 G HA2 0.416 4.374 3.960 -0.004 0.000 0.222 18 G HA3 0.416 4.374 3.960 -0.004 0.000 0.222 18 G C 0.859 175.805 174.900 0.077 0.000 1.321 18 G CA 0.510 45.605 45.100 -0.009 0.000 0.893 18 G HN 2.549 nan 8.290 nan 0.000 0.569 19 G N -0.807 108.035 108.800 0.071 0.000 2.273 19 G HA2 0.250 4.208 3.960 -0.004 0.000 0.280 19 G HA3 0.250 4.208 3.960 -0.004 0.000 0.280 19 G C 1.638 176.609 174.900 0.118 0.000 1.047 19 G CA 1.182 46.356 45.100 0.122 0.000 0.869 19 G HN 2.311 nan 8.290 nan 0.000 0.502 20 G N -0.457 108.288 108.800 -0.092 0.000 2.624 20 G HA2 0.505 4.462 3.960 -0.004 0.000 0.217 20 G HA3 0.505 4.462 3.960 -0.004 0.000 0.217 20 G C 0.817 175.006 174.900 -1.184 0.000 1.506 20 G CA 0.628 45.337 45.100 -0.652 0.000 1.072 20 G HN 1.292 nan 8.290 nan 0.000 0.568 21 S N -0.274 114.670 115.700 -1.259 0.000 2.544 21 S HA 0.103 4.571 4.470 -0.004 0.000 0.290 21 S C 0.742 175.152 174.600 -0.315 0.000 1.276 21 S CA 0.918 58.676 58.200 -0.736 0.000 1.075 21 S CB -0.225 62.756 63.200 -0.364 0.000 0.849 21 S HN 0.544 nan 8.310 nan 0.000 0.494 22 Q N 1.150 120.845 119.800 -0.174 0.000 2.489 22 Q HA -0.172 4.166 4.340 -0.004 0.000 0.259 22 Q C -0.289 175.678 176.000 -0.055 0.000 0.934 22 Q CA 0.936 56.690 55.803 -0.082 0.000 1.131 22 Q CB -1.994 26.703 28.738 -0.068 0.000 1.472 22 Q HN 0.607 nan 8.270 nan 0.000 0.560 23 S N -0.017 115.650 115.700 -0.054 0.000 2.411 23 S HA 0.210 4.678 4.470 -0.004 0.000 0.294 23 S C 0.920 175.573 174.600 0.089 0.000 1.115 23 S CA -0.208 57.999 58.200 0.013 0.000 1.071 23 S CB 1.419 64.626 63.200 0.010 0.000 0.967 23 S HN 0.401 nan 8.310 nan 0.000 0.488 24 Q N 3.958 123.801 119.800 0.071 0.000 2.050 24 Q HA -0.132 4.206 4.340 -0.004 0.000 0.202 24 Q C 1.315 177.387 176.000 0.119 0.000 0.980 24 Q CA 1.855 57.713 55.803 0.091 0.000 0.840 24 Q CB -0.137 28.622 28.738 0.036 0.000 0.898 24 Q HN 0.872 nan 8.270 nan 0.000 0.424 25 I N 0.516 121.151 120.570 0.109 0.000 2.163 25 I HA -0.207 3.961 4.170 -0.004 0.000 0.243 25 I C 2.297 178.580 176.117 0.276 0.000 1.085 25 I CA 1.770 63.162 61.300 0.153 0.000 1.347 25 I CB -1.000 37.130 38.000 0.217 0.000 1.044 25 I HN 0.343 nan 8.210 nan 0.000 0.408 26 G N -1.186 107.767 108.800 0.256 0.000 2.422 26 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.218 26 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.218 26 G C 1.779 176.881 174.900 0.336 0.000 1.146 26 G CA 0.784 46.064 45.100 0.300 0.000 0.769 26 G HN 0.376 nan 8.290 nan 0.000 0.547 27 Y N 0.958 121.364 120.300 0.176 0.000 2.114 27 Y HA -0.057 4.490 4.550 -0.005 0.000 0.284 27 Y C 2.467 178.458 175.900 0.153 0.000 1.143 27 Y CA 1.591 59.792 58.100 0.168 0.000 1.135 27 Y CB -0.305 38.240 38.460 0.142 0.000 0.980 27 Y HN 0.189 nan 8.280 nan 0.000 0.499 28 I N -0.859 119.712 120.570 0.002 0.000 2.286 28 I HA -0.350 3.817 4.170 -0.004 0.000 0.248 28 I C 2.401 178.351 176.117 -0.277 0.000 1.115 28 I CA 1.399 62.528 61.300 -0.285 0.000 1.392 28 I CB -0.440 37.026 38.000 -0.891 0.000 1.065 28 I HN 0.321 nan 8.210 nan 0.000 0.418 29 H N 1.110 120.121 119.070 -0.097 0.000 2.319 29 H HA -0.148 4.406 4.556 -0.004 0.000 0.299 29 H C 2.414 177.697 175.328 -0.076 0.000 1.092 29 H CA 1.826 57.934 56.048 0.100 0.000 1.302 29 H CB -0.099 29.874 29.762 0.352 0.000 1.373 29 H HN 0.388 nan 8.280 nan 0.000 0.497 30 R N -0.277 120.343 120.500 0.201 0.000 2.081 30 R HA -0.111 4.227 4.340 -0.004 0.000 0.235 30 R C 2.765 178.994 176.300 -0.119 0.000 1.131 30 R CA 1.327 57.516 56.100 0.149 0.000 0.960 30 R CB -0.474 29.931 30.300 0.175 0.000 0.856 30 R HN 0.265 nan 8.270 nan 0.000 0.436 31 C N 0.256 119.410 119.300 -0.242 0.000 2.413 31 C HA -0.119 4.339 4.460 -0.004 0.000 0.276 31 C C 2.981 177.883 174.990 -0.147 0.000 1.236 31 C CA 0.914 59.791 59.018 -0.236 0.000 1.735 31 C CB -1.020 26.567 27.740 -0.254 0.000 2.031 31 C HN 0.608 nan 8.230 nan 0.000 0.474 32 A N 0.460 123.179 122.820 -0.167 0.000 1.858 32 A HA 0.070 4.388 4.320 -0.004 0.000 0.216 32 A C 2.382 179.766 177.584 -0.334 0.000 1.190 32 A CA 2.185 54.126 52.037 -0.160 0.000 0.617 32 A CB -1.096 17.872 19.000 -0.053 0.000 0.827 32 A HN 0.578 nan 8.150 nan 0.000 0.443 33 A N -0.439 121.889 122.820 -0.819 0.000 1.902 33 A HA 0.003 4.321 4.320 -0.004 0.000 0.217 33 A C 2.064 179.519 177.584 -0.214 0.000 1.181 33 A CA 1.513 53.063 52.037 -0.811 0.000 0.623 33 A CB -0.568 17.276 19.000 -1.926 0.000 0.818 33 A HN 0.474 nan 8.150 nan 0.000 0.443 34 L N -1.094 120.019 121.223 -0.182 0.000 2.492 34 L HA 0.081 4.419 4.340 -0.004 0.000 0.223 34 L C 1.212 178.078 176.870 -0.006 0.000 1.132 34 L CA -0.234 54.596 54.840 -0.018 0.000 0.850 34 L CB -0.300 41.770 42.059 0.018 0.000 0.966 34 L HN 0.212 nan 8.230 nan 0.000 0.454 35 R N 1.620 122.102 120.500 -0.029 0.000 2.502 35 R HA -0.091 4.247 4.340 -0.004 0.000 0.292 35 R C 0.149 176.450 176.300 0.002 0.000 0.998 35 R CA 0.559 56.648 56.100 -0.017 0.000 1.056 35 R CB -0.438 29.856 30.300 -0.011 0.000 0.939 35 R HN 0.181 nan 8.270 nan 0.000 0.411 36 D N 3.252 123.643 120.400 -0.015 0.000 3.012 36 D HA -0.259 4.378 4.640 -0.004 0.000 0.222 36 D C -0.635 175.668 176.300 0.004 0.000 1.167 36 D CA 1.173 55.161 54.000 -0.020 0.000 0.854 36 D CB -1.085 39.684 40.800 -0.052 0.000 1.107 36 D HN 0.852 nan 8.370 nan 0.000 0.421 37 N N -1.484 117.227 118.700 0.018 0.000 2.721 37 N HA -0.201 4.537 4.740 -0.004 0.000 0.249 37 N C 0.886 176.409 175.510 0.022 0.000 1.072 37 N CA 1.426 54.494 53.050 0.031 0.000 0.710 37 N CB -1.608 36.891 38.487 0.020 0.000 0.993 37 N HN 0.418 nan 8.380 nan 0.000 0.547 38 T N -1.207 113.369 114.554 0.038 0.000 2.857 38 T HA 0.029 4.376 4.350 -0.004 0.000 0.266 38 T C 0.607 175.144 174.700 -0.273 0.000 1.048 38 T CA 1.088 63.161 62.100 -0.045 0.000 1.139 38 T CB 0.053 68.984 68.868 0.105 0.000 0.874 38 T HN 0.285 nan 8.240 nan 0.000 0.455 39 F N -0.689 119.237 119.950 -0.041 0.000 2.611 39 F HA 0.667 5.191 4.527 -0.004 0.000 0.324 39 F C -0.478 175.353 175.800 0.053 0.000 1.061 39 F CA -1.279 56.695 58.000 -0.043 0.000 0.954 39 F CB 1.877 40.682 39.000 -0.324 0.000 1.301 39 F HN -0.323 nan 8.300 nan 0.000 0.482 40 V N 3.577 123.728 119.914 0.395 0.000 2.569 40 V HA 0.509 4.627 4.120 -0.004 0.000 0.301 40 V C -1.667 174.705 176.094 0.463 0.000 1.044 40 V CA -0.796 61.701 62.300 0.329 0.000 0.874 40 V CB 1.682 33.628 31.823 0.205 0.000 1.002 40 V HN 0.624 nan 8.190 nan 0.000 0.424 41 L N 7.908 129.410 121.223 0.465 0.000 2.342 41 L HA 0.434 4.772 4.340 -0.004 0.000 0.285 41 L C 0.775 177.787 176.870 0.235 0.000 1.095 41 L CA 0.877 55.963 54.840 0.411 0.000 0.843 41 L CB 1.374 43.657 42.059 0.373 0.000 1.201 41 L HN 0.699 nan 8.230 nan 0.000 0.445 42 V N 2.218 122.252 119.914 0.200 0.000 3.605 42 V HA 0.822 4.939 4.120 -0.004 0.000 0.284 42 V C 0.535 176.704 176.094 0.125 0.000 1.386 42 V CA 0.512 62.900 62.300 0.148 0.000 1.053 42 V CB -0.581 31.329 31.823 0.146 0.000 0.857 42 V HN 0.849 nan 8.190 nan 0.000 0.436 43 A N -1.005 121.882 122.820 0.111 0.000 2.564 43 A HA 0.954 5.272 4.320 -0.004 0.000 0.291 43 A C -0.260 177.288 177.584 -0.059 0.000 1.102 43 A CA -0.165 51.930 52.037 0.097 0.000 0.660 43 A CB 1.053 20.175 19.000 0.203 0.000 1.283 43 A HN 1.676 nan 8.150 nan 0.000 0.430 44 G N -1.877 106.825 108.800 -0.163 0.000 2.340 44 G HA2 0.669 4.626 3.960 -0.004 0.000 0.298 44 G HA3 0.669 4.626 3.960 -0.004 0.000 0.298 44 G C -0.887 173.629 174.900 -0.641 0.000 1.498 44 G CA 0.289 44.977 45.100 -0.688 0.000 0.847 44 G HN 2.096 nan 8.290 nan 0.000 0.594 45 A N 0.370 122.806 122.820 -0.640 0.000 2.644 45 A HA 0.688 5.006 4.320 -0.004 0.000 0.343 45 A C 0.265 177.648 177.584 -0.336 0.000 1.324 45 A CA -0.550 51.297 52.037 -0.316 0.000 0.846 45 A CB -0.254 18.632 19.000 -0.191 0.000 1.128 45 A HN 0.689 nan 8.150 nan 0.000 0.484 46 F N 0.286 120.261 119.950 0.042 0.000 2.456 46 F HA 0.125 4.650 4.527 -0.003 0.000 0.298 46 F C 0.958 176.751 175.800 -0.011 0.000 1.104 46 F CA 0.749 58.781 58.000 0.052 0.000 1.435 46 F CB 0.394 39.520 39.000 0.209 0.000 1.078 46 F HN 0.432 nan 8.300 nan 0.000 0.546 47 D N -0.809 119.674 120.400 0.139 0.000 2.717 47 D HA 0.175 4.813 4.640 -0.004 0.000 0.223 47 D C 0.929 177.252 176.300 0.038 0.000 1.240 47 D CA -0.332 53.706 54.000 0.063 0.000 0.801 47 D CB 1.652 42.485 40.800 0.054 0.000 1.556 47 D HN 0.095 nan 8.370 nan 0.000 0.462 48 I N -0.772 119.810 120.570 0.020 0.000 2.286 48 I HA -0.040 4.128 4.170 -0.004 0.000 0.248 48 I C 0.842 176.969 176.117 0.015 0.000 1.115 48 I CA 0.893 62.202 61.300 0.015 0.000 1.392 48 I CB -0.069 37.938 38.000 0.011 0.000 1.065 48 I HN 0.167 nan 8.210 nan 0.000 0.418 49 D N 3.622 124.032 120.400 0.017 0.000 2.359 49 D HA 0.077 4.714 4.640 -0.004 0.000 0.250 49 D C -1.316 175.002 176.300 0.030 0.000 1.264 49 D CA -1.988 52.022 54.000 0.017 0.000 0.911 49 D CB 1.177 41.984 40.800 0.011 0.000 1.056 49 D HN 0.175 nan 8.370 nan 0.000 0.499 50 P HA -0.163 nan 4.420 nan 0.000 0.216 50 P C 1.898 179.220 177.300 0.037 0.000 1.150 50 P CA 0.811 63.930 63.100 0.032 0.000 0.837 50 P CB 0.488 32.198 31.700 0.017 0.000 0.786 51 I N 0.811 121.397 120.570 0.027 0.000 2.142 51 I HA -0.210 3.958 4.170 -0.004 0.000 0.240 51 I C 2.811 178.951 176.117 0.039 0.000 1.078 51 I CA 1.682 62.998 61.300 0.026 0.000 1.343 51 I CB -0.644 37.365 38.000 0.016 0.000 1.046 51 I HN -0.024 nan 8.210 nan 0.000 0.405 52 R N 1.276 121.801 120.500 0.041 0.000 2.307 52 R HA 0.066 4.404 4.340 -0.004 0.000 0.199 52 R C 1.930 178.288 176.300 0.096 0.000 1.000 52 R CA 0.947 57.078 56.100 0.052 0.000 1.023 52 R CB -0.561 29.755 30.300 0.026 0.000 0.908 52 R HN 0.297 nan 8.270 nan 0.000 0.473 53 G N 0.466 109.332 108.800 0.111 0.000 2.395 53 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.214 53 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.214 53 G C 1.293 176.332 174.900 0.232 0.000 1.177 53 G CA 0.318 45.539 45.100 0.202 0.000 0.794 53 G HN 0.308 nan 8.290 nan 0.000 0.532 54 S N 0.864 116.644 115.700 0.133 0.000 2.406 54 S HA 0.115 4.583 4.470 -0.004 0.000 0.228 54 S C 2.705 177.334 174.600 0.049 0.000 1.020 54 S CA 0.918 59.169 58.200 0.085 0.000 0.965 54 S CB -0.159 63.061 63.200 0.034 0.000 0.798 54 S HN 0.529 nan 8.310 nan 0.000 0.488 55 A N 0.579 123.436 122.820 0.061 0.000 1.933 55 A HA -0.048 4.270 4.320 -0.004 0.000 0.218 55 A C 1.841 179.453 177.584 0.046 0.000 1.175 55 A CA 1.197 53.258 52.037 0.041 0.000 0.628 55 A CB -0.642 18.388 19.000 0.051 0.000 0.814 55 A HN 0.519 nan 8.150 nan 0.000 0.444 56 F N 0.852 120.744 119.950 -0.097 0.000 2.149 56 F HA 0.127 4.652 4.527 -0.003 0.000 0.294 56 F C 2.335 177.940 175.800 -0.324 0.000 1.095 56 F CA 1.309 59.197 58.000 -0.188 0.000 1.276 56 F CB -0.819 38.062 39.000 -0.199 0.000 1.023 56 F HN 0.194 nan 8.300 nan 0.000 0.480 57 G N -0.009 108.571 108.800 -0.367 0.000 2.442 57 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.219 57 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.219 57 G C 1.607 176.320 174.900 -0.311 0.000 1.141 57 G CA 0.877 45.671 45.100 -0.510 0.000 0.763 57 G HN 0.323 nan 8.290 nan 0.000 0.554 58 E N 0.618 120.708 120.200 -0.185 0.000 2.107 58 E HA -0.122 4.226 4.350 -0.004 0.000 0.191 58 E C 2.835 179.336 176.600 -0.166 0.000 0.982 58 E CA 1.181 57.502 56.400 -0.133 0.000 0.809 58 E CB -0.273 29.383 29.700 -0.073 0.000 0.756 58 E HN 0.858 nan 8.360 nan 0.000 0.459 59 Q N 0.158 119.827 119.800 -0.218 0.000 2.291 59 Q HA -0.074 4.263 4.340 -0.004 0.000 0.206 59 Q C 1.895 177.749 176.000 -0.243 0.000 0.976 59 Q CA 1.047 56.730 55.803 -0.200 0.000 0.875 59 Q CB -0.348 28.275 28.738 -0.193 0.000 0.927 59 Q HN 0.230 nan 8.270 nan 0.000 0.450 60 L N 0.013 121.019 121.223 -0.362 0.000 2.591 60 L HA 0.264 4.601 4.340 -0.004 0.000 0.228 60 L C 1.092 177.864 176.870 -0.163 0.000 1.133 60 L CA 0.380 55.033 54.840 -0.311 0.000 0.880 60 L CB -0.073 41.695 42.059 -0.485 0.000 1.033 60 L HN 0.594 nan 8.230 nan 0.000 0.450 61 G N 0.172 108.891 108.800 -0.134 0.000 2.141 61 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.242 61 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.242 61 G C 0.166 175.042 174.900 -0.039 0.000 0.982 61 G CA -0.023 45.037 45.100 -0.068 0.000 0.662 61 G HN 0.098 nan 8.290 nan 0.000 0.527 62 V N 1.303 121.186 119.914 -0.052 0.000 2.530 62 V HA 0.330 4.448 4.120 -0.004 0.000 0.282 62 V C 0.634 176.725 176.094 -0.005 0.000 1.048 62 V CA -0.695 61.611 62.300 0.008 0.000 0.997 62 V CB 1.200 33.069 31.823 0.077 0.000 0.987 62 V HN 0.297 nan 8.190 nan 0.000 0.477 63 D N 2.836 123.236 120.400 0.000 0.000 2.525 63 D HA -0.021 4.617 4.640 -0.004 0.000 0.235 63 D C 1.348 177.618 176.300 -0.049 0.000 1.137 63 D CA 0.641 54.628 54.000 -0.021 0.000 0.868 63 D CB 0.903 41.694 40.800 -0.015 0.000 1.180 63 D HN 0.608 nan 8.370 nan 0.000 0.465 64 S N 2.032 117.702 115.700 -0.051 0.000 2.380 64 S HA -0.227 4.240 4.470 -0.004 0.000 0.229 64 S C 1.490 176.020 174.600 -0.117 0.000 1.043 64 S CA 1.461 59.623 58.200 -0.064 0.000 1.038 64 S CB -0.130 63.042 63.200 -0.047 0.000 0.872 64 S HN 0.594 nan 8.310 nan 0.000 0.456 65 E N 0.622 120.746 120.200 -0.127 0.000 2.511 65 E HA -0.046 4.302 4.350 -0.004 0.000 0.196 65 E C 0.965 177.320 176.600 -0.409 0.000 1.066 65 E CA 0.391 56.678 56.400 -0.188 0.000 0.871 65 E CB -0.346 29.297 29.700 -0.095 0.000 0.863 65 E HN 0.581 nan 8.360 nan 0.000 0.520 66 R N -0.052 120.204 120.500 -0.405 0.000 2.613 66 R HA 0.284 4.622 4.340 -0.004 0.000 0.361 66 R C -0.278 175.692 176.300 -0.551 0.000 1.072 66 R CA -0.185 55.538 56.100 -0.627 0.000 1.089 66 R CB 0.333 30.554 30.300 -0.132 0.000 1.343 66 R HN 0.014 nan 8.270 nan 0.000 0.571 67 C N 2.017 121.049 119.300 -0.446 0.000 2.626 67 C HA 0.329 4.787 4.460 -0.004 0.000 0.356 67 C C 0.034 174.921 174.990 -0.171 0.000 1.398 67 C CA -1.225 57.717 59.018 -0.126 0.000 1.678 67 C CB -1.751 26.017 27.740 0.047 0.000 2.430 67 C HN 0.370 nan 8.230 nan 0.000 0.561 68 Y N 0.029 120.301 120.300 -0.046 0.000 2.861 68 Y HA 0.064 4.612 4.550 -0.004 0.000 0.344 68 Y C 1.605 177.459 175.900 -0.077 0.000 1.272 68 Y CA 0.839 58.892 58.100 -0.079 0.000 1.502 68 Y CB 0.405 38.785 38.460 -0.134 0.000 1.333 68 Y HN 0.525 nan 8.280 nan 0.000 0.634 69 A N 0.953 123.823 122.820 0.084 0.000 2.119 69 A HA 0.018 4.335 4.320 -0.004 0.000 0.216 69 A C 0.347 177.922 177.584 -0.016 0.000 1.152 69 A CA 1.336 53.386 52.037 0.023 0.000 0.708 69 A CB -0.520 18.485 19.000 0.007 0.000 0.805 69 A HN 0.816 nan 8.150 nan 0.000 0.460 70 D N -3.494 116.871 120.400 -0.058 0.000 2.639 70 D HA 0.119 4.757 4.640 -0.004 0.000 0.271 70 D C 0.403 176.540 176.300 -0.272 0.000 1.254 70 D CA -0.138 53.781 54.000 -0.136 0.000 0.810 70 D CB -0.063 40.622 40.800 -0.191 0.000 1.351 70 D HN 0.171 nan 8.370 nan 0.000 0.427 71 Y N -0.448 119.613 120.300 -0.398 0.000 2.293 71 Y HA 0.019 4.567 4.550 -0.004 0.000 0.291 71 Y C 1.832 177.159 175.900 -0.956 0.000 1.137 71 Y CA 0.426 58.053 58.100 -0.789 0.000 1.202 71 Y CB -0.189 37.825 38.460 -0.742 0.000 0.990 71 Y HN 0.229 nan 8.280 nan 0.000 0.537 72 L N 0.496 121.004 121.223 -1.190 0.000 2.027 72 L HA -0.069 4.269 4.340 -0.004 0.000 0.206 72 L C 1.337 177.938 176.870 -0.449 0.000 1.074 72 L CA 1.231 55.619 54.840 -0.753 0.000 0.745 72 L CB -1.294 40.360 42.059 -0.675 0.000 0.898 72 L HN 0.313 nan 8.230 nan 0.000 0.433 76 E N 1.314 121.492 120.200 -0.036 0.000 2.031 76 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 76 E C 1.558 178.107 176.600 -0.085 0.000 0.994 76 E CA 1.816 58.179 56.400 -0.061 0.000 0.800 76 E CB -0.566 29.089 29.700 -0.074 0.000 0.752 76 E HN 0.538 nan 8.360 nan 0.000 0.447 77 Q N 0.362 120.068 119.800 -0.156 0.000 2.084 77 Q HA -0.151 4.187 4.340 -0.004 0.000 0.202 77 Q C 2.229 178.199 176.000 -0.049 0.000 0.978 77 Q CA 1.325 57.074 55.803 -0.089 0.000 0.844 77 Q CB -0.009 28.700 28.738 -0.048 0.000 0.898 77 Q HN 0.324 nan 8.270 nan 0.000 0.426 78 E N 0.411 120.541 120.200 -0.118 0.000 2.153 78 E HA -0.138 4.210 4.350 -0.004 0.000 0.194 78 E C 1.858 178.459 176.600 0.001 0.000 0.988 78 E CA 0.946 57.338 56.400 -0.015 0.000 0.811 78 E CB -0.121 29.570 29.700 -0.015 0.000 0.746 78 E HN 0.337 nan 8.360 nan 0.000 0.466 79 A N 1.109 123.916 122.820 -0.020 0.000 2.070 79 A HA -0.161 4.156 4.320 -0.004 0.000 0.220 79 A C 2.000 179.580 177.584 -0.007 0.000 1.159 79 A CA 1.032 53.057 52.037 -0.021 0.000 0.656 79 A CB -0.331 18.649 19.000 -0.033 0.000 0.800 79 A HN 0.102 nan 8.150 nan 0.000 0.453 80 R N -0.687 119.813 120.500 0.001 0.000 2.297 80 R HA 0.113 4.451 4.340 -0.004 0.000 0.197 80 R C 0.023 176.335 176.300 0.021 0.000 0.943 80 R CA 0.057 56.163 56.100 0.010 0.000 1.038 80 R CB 0.154 30.462 30.300 0.013 0.000 0.957 80 R HN 0.387 nan 8.270 nan 0.000 0.484 81 R N 0.017 120.535 120.500 0.030 0.000 2.312 81 R HA 0.321 4.659 4.340 -0.004 0.000 0.311 81 R C 0.623 176.942 176.300 0.032 0.000 1.004 81 R CA -0.167 55.956 56.100 0.039 0.000 0.902 81 R CB 1.353 31.689 30.300 0.060 0.000 1.073 81 R HN 0.011 nan 8.270 nan 0.000 0.457 82 A N 2.315 125.153 122.820 0.029 0.000 2.015 82 A HA -0.159 4.159 4.320 -0.004 0.000 0.219 82 A C 1.023 178.627 177.584 0.033 0.000 1.163 82 A CA 1.549 53.601 52.037 0.026 0.000 0.646 82 A CB -0.202 18.812 19.000 0.022 0.000 0.806 82 A HN 0.827 nan 8.150 nan 0.000 0.448 83 D N -0.390 120.036 120.400 0.043 0.000 2.491 83 D HA 0.267 4.905 4.640 -0.004 0.000 0.228 83 D C 0.700 177.041 176.300 0.068 0.000 1.183 83 D CA 0.227 54.259 54.000 0.054 0.000 0.827 83 D CB -0.846 39.987 40.800 0.054 0.000 0.989 83 D HN 0.212 nan 8.370 nan 0.000 0.494 84 G N 1.076 109.912 108.800 0.061 0.000 2.594 84 G HA2 0.372 4.330 3.960 -0.004 0.000 0.243 84 G HA3 0.372 4.330 3.960 -0.004 0.000 0.243 84 G C 0.828 175.776 174.900 0.080 0.000 1.229 84 G CA -0.769 44.372 45.100 0.068 0.000 0.843 84 G HN 0.468 nan 8.290 nan 0.000 0.578 85 I N -1.193 119.434 120.570 0.096 0.000 2.948 85 I HA 0.060 4.228 4.170 -0.004 0.000 0.290 85 I C 0.696 176.871 176.117 0.097 0.000 1.226 85 I CA 0.131 61.504 61.300 0.122 0.000 1.413 85 I CB 0.427 38.499 38.000 0.121 0.000 1.352 85 I HN 0.576 nan 8.210 nan 0.000 0.597 86 Q N 3.527 123.418 119.800 0.153 0.000 2.353 86 Q HA 0.456 4.793 4.340 -0.004 0.000 0.240 86 Q C 0.100 176.206 176.000 0.177 0.000 0.868 86 Q CA 0.220 56.102 55.803 0.133 0.000 0.944 86 Q CB 1.020 29.862 28.738 0.172 0.000 1.104 86 Q HN 0.896 nan 8.270 nan 0.000 0.531 87 A N 0.325 123.312 122.820 0.278 0.000 2.572 87 A HA 0.708 5.026 4.320 -0.004 0.000 0.295 87 A C -1.780 175.986 177.584 0.302 0.000 1.072 87 A CA -0.538 51.693 52.037 0.322 0.000 0.691 87 A CB 2.196 21.499 19.000 0.505 0.000 1.291 87 A HN -0.011 nan 8.150 nan 0.000 0.404 88 V N 0.818 120.841 119.914 0.183 0.000 2.760 88 V HA 0.736 4.854 4.120 -0.004 0.000 0.309 88 V C -0.630 175.511 176.094 0.079 0.000 1.077 88 V CA -0.244 62.094 62.300 0.063 0.000 0.910 88 V CB 2.324 34.197 31.823 0.083 0.000 1.008 88 V HN 1.024 nan 8.190 nan 0.000 0.424 89 S N 6.852 122.569 115.700 0.030 0.000 2.451 89 S HA 0.658 5.126 4.470 -0.004 0.000 0.301 89 S C -0.444 174.080 174.600 -0.127 0.000 1.116 89 S CA -0.363 57.885 58.200 0.079 0.000 1.093 89 S CB 1.070 64.520 63.200 0.416 0.000 1.017 89 S HN 0.597 nan 8.310 nan 0.000 0.482 90 I N 2.672 123.141 120.570 -0.167 0.000 2.312 90 I HA 0.433 4.601 4.170 -0.004 0.000 0.290 90 I C 0.596 176.572 176.117 -0.235 0.000 1.008 90 I CA -0.402 60.768 61.300 -0.217 0.000 1.226 90 I CB 1.391 39.229 38.000 -0.270 0.000 1.371 90 I HN 0.764 nan 8.210 nan 0.000 0.468 91 A N 4.121 126.851 122.820 -0.149 0.000 2.606 91 A HA 0.266 4.583 4.320 -0.004 0.000 0.290 91 A C 0.746 178.375 177.584 0.074 0.000 1.174 91 A CA -0.257 51.757 52.037 -0.040 0.000 0.958 91 A CB -0.200 18.758 19.000 -0.069 0.000 1.194 91 A HN 0.682 nan 8.150 nan 0.000 0.526 92 T N -2.126 112.481 114.554 0.087 0.000 2.732 92 T HA 0.489 4.837 4.350 -0.004 0.000 0.287 92 T C -2.721 172.083 174.700 0.174 0.000 0.993 92 T CA -1.653 60.509 62.100 0.104 0.000 0.966 92 T CB -0.053 68.843 68.868 0.045 0.000 1.047 92 T HN 0.019 nan 8.240 nan 0.000 0.527 93 P HA 0.197 nan 4.420 nan 0.000 0.267 93 P C 0.607 177.725 177.300 -0.303 0.000 1.200 93 P CA -0.311 62.769 63.100 -0.033 0.000 0.772 93 P CB 0.311 32.005 31.700 -0.010 0.000 0.855 94 N N 2.027 120.487 118.700 -0.400 0.000 2.091 94 N HA -0.151 4.587 4.740 -0.004 0.000 0.193 94 N C 1.933 177.002 175.510 -0.734 0.000 1.021 94 N CA 2.032 54.618 53.050 -0.773 0.000 0.862 94 N CB -1.042 37.395 38.487 -0.082 0.000 1.018 94 N HN 0.584 nan 8.380 nan 0.000 0.429 95 G N -0.513 108.116 108.800 -0.285 0.000 2.625 95 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.214 95 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.214 95 G C 1.414 176.196 174.900 -0.196 0.000 1.132 95 G CA 1.417 46.362 45.100 -0.258 0.000 0.782 95 G HN 0.532 nan 8.290 nan 0.000 0.538 96 T N -3.769 110.678 114.554 -0.179 0.000 3.044 96 T HA 0.125 4.473 4.350 -0.004 0.000 0.250 96 T C 1.705 176.380 174.700 -0.043 0.000 1.081 96 T CA 0.301 62.352 62.100 -0.081 0.000 1.040 96 T CB -0.447 68.390 68.868 -0.052 0.000 0.962 96 T HN 0.511 nan 8.240 nan 0.000 0.506 97 H N -0.507 118.456 119.070 -0.178 0.000 2.319 97 H HA -0.104 4.450 4.556 -0.004 0.000 0.299 97 H C 2.045 177.286 175.328 -0.145 0.000 1.092 97 H CA 1.732 57.678 56.048 -0.169 0.000 1.302 97 H CB -0.214 29.453 29.762 -0.159 0.000 1.373 97 H HN 0.396 nan 8.280 nan 0.000 0.497 98 Y N 2.248 122.491 120.300 -0.094 0.000 2.097 98 Y HA -0.297 4.251 4.550 -0.004 0.000 0.282 98 Y C 2.858 178.711 175.900 -0.078 0.000 1.152 98 Y CA 1.635 59.678 58.100 -0.096 0.000 1.136 98 Y CB -0.580 37.810 38.460 -0.116 0.000 0.975 98 Y HN 0.193 nan 8.280 nan 0.000 0.498 99 S N 0.060 115.604 115.700 -0.260 0.000 2.368 99 S HA -0.202 4.266 4.470 -0.004 0.000 0.225 99 S C 2.066 176.491 174.600 -0.291 0.000 1.030 99 S CA 1.664 59.688 58.200 -0.294 0.000 0.999 99 S CB -1.109 62.059 63.200 -0.054 0.000 0.844 99 S HN 0.550 nan 8.310 nan 0.000 0.459 100 I N 1.763 122.112 120.570 -0.369 0.000 2.286 100 I HA -0.123 4.045 4.170 -0.004 0.000 0.245 100 I C 2.636 178.613 176.117 -0.234 0.000 1.104 100 I CA 1.429 62.423 61.300 -0.511 0.000 1.397 100 I CB -1.000 36.632 38.000 -0.615 0.000 1.072 100 I HN 0.327 nan 8.210 nan 0.000 0.417 101 T N 0.547 114.962 114.554 -0.232 0.000 2.867 101 T HA -0.193 4.155 4.350 -0.004 0.000 0.268 101 T C 1.925 176.490 174.700 -0.225 0.000 1.057 101 T CA 1.240 63.219 62.100 -0.201 0.000 1.136 101 T CB -0.136 68.630 68.868 -0.171 0.000 0.874 101 T HN 0.280 nan 8.240 nan 0.000 0.466 102 K N 0.995 121.211 120.400 -0.308 0.000 2.057 102 K HA -0.016 4.302 4.320 -0.004 0.000 0.207 102 K C 2.511 178.996 176.600 -0.191 0.000 1.049 102 K CA 1.166 57.274 56.287 -0.298 0.000 0.931 102 K CB -0.287 31.920 32.500 -0.489 0.000 0.714 102 K HN 0.268 nan 8.250 nan 0.000 0.440 103 A N 1.134 123.891 122.820 -0.105 0.000 1.858 103 A HA -0.115 4.202 4.320 -0.004 0.000 0.216 103 A C 2.360 179.805 177.584 -0.232 0.000 1.190 103 A CA 1.931 53.973 52.037 0.008 0.000 0.617 103 A CB -1.006 18.236 19.000 0.403 0.000 0.827 103 A HN 0.475 nan 8.150 nan 0.000 0.443 104 A N -0.241 122.359 122.820 -0.366 0.000 1.917 104 A HA -0.145 4.173 4.320 -0.004 0.000 0.219 104 A C 2.210 179.472 177.584 -0.537 0.000 1.182 104 A CA 1.744 53.322 52.037 -0.766 0.000 0.633 104 A CB -0.700 18.002 19.000 -0.497 0.000 0.819 104 A HN 0.497 nan 8.150 nan 0.000 0.448 105 L N -0.945 120.053 121.223 -0.375 0.000 2.027 105 L HA -0.193 4.145 4.340 -0.004 0.000 0.206 105 L C 2.538 178.998 176.870 -0.684 0.000 1.074 105 L CA 1.675 56.296 54.840 -0.364 0.000 0.745 105 L CB -0.649 41.302 42.059 -0.181 0.000 0.898 105 L HN 0.470 nan 8.230 nan 0.000 0.433 106 E N 0.156 120.014 120.200 -0.571 0.000 2.265 106 E HA -0.160 4.188 4.350 -0.004 0.000 0.196 106 E C 1.934 178.215 176.600 -0.532 0.000 0.996 106 E CA 0.902 56.917 56.400 -0.642 0.000 0.832 106 E CB -0.092 29.474 29.700 -0.223 0.000 0.756 106 E HN 0.482 nan 8.360 nan 0.000 0.491 107 A N 0.445 122.984 122.820 -0.467 0.000 2.251 107 A HA 0.290 4.608 4.320 -0.004 0.000 0.209 107 A C 1.582 178.952 177.584 -0.357 0.000 1.187 107 A CA 0.592 52.403 52.037 -0.377 0.000 0.823 107 A CB -0.196 18.514 19.000 -0.484 0.000 0.846 107 A HN 0.274 nan 8.150 nan 0.000 0.486 108 G N -0.754 107.791 108.800 -0.426 0.000 2.198 108 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.257 108 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.257 108 G C -0.163 174.549 174.900 -0.313 0.000 1.042 108 G CA 0.431 45.347 45.100 -0.307 0.000 0.791 108 G HN 0.474 nan 8.290 nan 0.000 0.502 109 L N 0.415 121.422 121.223 -0.360 0.000 2.334 109 L HA 0.556 4.894 4.340 -0.004 0.000 0.273 109 L C 0.590 177.307 176.870 -0.255 0.000 1.013 109 L CA -1.445 53.206 54.840 -0.315 0.000 0.816 109 L CB 1.304 43.151 42.059 -0.352 0.000 1.278 109 L HN 0.111 nan 8.230 nan 0.000 0.431 110 H N 1.543 120.569 119.070 -0.073 0.000 2.652 110 H HA 0.366 4.919 4.556 -0.004 0.000 0.349 110 H C -0.537 174.743 175.328 -0.079 0.000 1.099 110 H CA -0.058 55.955 56.048 -0.058 0.000 1.417 110 H CB 1.769 31.528 29.762 -0.006 0.000 1.457 110 H HN 0.166 nan 8.280 nan 0.000 0.568 111 V N 3.216 123.134 119.914 0.006 0.000 2.769 111 V HA 0.281 4.399 4.120 -0.004 0.000 0.312 111 V C -0.182 175.779 176.094 -0.222 0.000 1.061 111 V CA -0.800 61.446 62.300 -0.091 0.000 0.931 111 V CB 2.540 34.286 31.823 -0.127 0.000 1.010 111 V HN 0.449 nan 8.190 nan 0.000 0.433 112 V N 2.803 122.581 119.914 -0.227 0.000 2.419 112 V HA 0.350 4.468 4.120 -0.004 0.000 0.287 112 V C -0.509 175.460 176.094 -0.208 0.000 1.017 112 V CA -0.403 61.662 62.300 -0.391 0.000 0.844 112 V CB 1.520 33.105 31.823 -0.398 0.000 1.011 112 V HN 1.019 nan 8.190 nan 0.000 0.429 113 C N 4.617 123.769 119.300 -0.246 0.000 2.382 113 C HA 0.715 5.173 4.460 -0.004 0.000 0.327 113 C C 0.280 175.147 174.990 -0.204 0.000 1.250 113 C CA -0.532 58.331 59.018 -0.258 0.000 1.707 113 C CB 1.069 28.634 27.740 -0.291 0.000 2.272 113 C HN 0.969 nan 8.230 nan 0.000 0.506 114 E N 3.435 123.511 120.200 -0.207 0.000 2.392 114 E HA 0.144 4.492 4.350 -0.004 0.000 0.264 114 E C -0.036 176.554 176.600 -0.017 0.000 1.024 114 E CA 0.319 56.729 56.400 0.017 0.000 0.903 114 E CB 0.556 30.348 29.700 0.152 0.000 0.963 114 E HN 0.652 nan 8.360 nan 0.000 0.432 115 K N 5.344 125.759 120.400 0.025 0.000 2.489 115 K HA 0.077 4.395 4.320 -0.004 0.000 0.278 115 K C -2.096 174.630 176.600 0.211 0.000 1.000 115 K CA -1.039 55.247 56.287 -0.002 0.000 1.012 115 K CB 0.310 32.737 32.500 -0.122 0.000 0.903 115 K HN 0.423 nan 8.250 nan 0.000 0.485 116 P HA 0.049 nan 4.420 nan 0.000 0.285 116 P C 0.320 177.736 177.300 0.194 0.000 1.280 116 P CA -0.653 62.541 63.100 0.157 0.000 0.862 116 P CB 1.160 32.979 31.700 0.199 0.000 1.153 117 L N 1.415 122.688 121.223 0.084 0.000 2.042 117 L HA -0.127 4.211 4.340 -0.004 0.000 0.210 117 L C 0.831 177.745 176.870 0.072 0.000 1.076 117 L CA 2.370 57.241 54.840 0.052 0.000 0.749 117 L CB -0.485 41.597 42.059 0.039 0.000 0.893 117 L HN 0.767 nan 8.230 nan 0.000 0.432 118 C N -6.791 112.529 119.300 0.032 0.000 3.253 118 C HA 0.287 4.745 4.460 -0.004 0.000 0.361 118 C C 0.867 175.838 174.990 -0.032 0.000 1.498 118 C CA -1.061 57.884 59.018 -0.121 0.000 1.163 118 C CB -0.349 27.381 27.740 -0.015 0.000 1.687 118 C HN 0.117 nan 8.230 nan 0.000 0.430 119 F N 1.903 121.857 119.950 0.006 0.000 2.505 119 F HA 0.272 4.796 4.527 -0.004 0.000 0.289 119 F C 1.740 177.527 175.800 -0.022 0.000 1.101 119 F CA 1.108 59.104 58.000 -0.007 0.000 1.446 119 F CB -0.589 38.397 39.000 -0.024 0.000 1.123 119 F HN 0.919 nan 8.300 nan 0.000 0.564 120 T N -2.742 111.880 114.554 0.113 0.000 2.918 120 T HA 0.467 4.815 4.350 -0.004 0.000 0.286 120 T C 1.049 175.750 174.700 0.002 0.000 1.026 120 T CA -0.495 61.626 62.100 0.035 0.000 1.031 120 T CB 2.169 71.028 68.868 -0.016 0.000 1.046 120 T HN -0.181 nan 8.240 nan 0.000 0.479 121 V N 2.163 122.080 119.914 0.005 0.000 2.332 121 V HA -0.209 3.909 4.120 -0.004 0.000 0.248 121 V C 2.795 178.881 176.094 -0.013 0.000 1.055 121 V CA 2.539 64.840 62.300 0.002 0.000 1.038 121 V CB -1.111 30.705 31.823 -0.012 0.000 0.651 121 V HN 1.069 nan 8.190 nan 0.000 0.450 122 E N 0.395 120.575 120.200 -0.033 0.000 2.033 122 E HA -0.341 4.007 4.350 -0.004 0.000 0.199 122 E C 2.100 178.662 176.600 -0.063 0.000 1.011 122 E CA 1.888 58.263 56.400 -0.041 0.000 0.815 122 E CB -0.605 29.063 29.700 -0.054 0.000 0.755 122 E HN 0.671 nan 8.360 nan 0.000 0.451 123 Q N 0.731 120.437 119.800 -0.158 0.000 2.077 123 Q HA -0.194 4.144 4.340 -0.004 0.000 0.206 123 Q C 2.444 178.438 176.000 -0.009 0.000 0.989 123 Q CA 1.731 57.358 55.803 -0.293 0.000 0.853 123 Q CB -0.364 27.973 28.738 -0.668 0.000 0.907 123 Q HN 0.493 nan 8.270 nan 0.000 0.418 124 A N 1.421 124.245 122.820 0.006 0.000 1.933 124 A HA -0.232 4.085 4.320 -0.004 0.000 0.218 124 A C 1.828 179.442 177.584 0.050 0.000 1.175 124 A CA 1.555 53.626 52.037 0.056 0.000 0.628 124 A CB -0.382 18.649 19.000 0.052 0.000 0.814 124 A HN 0.362 nan 8.150 nan 0.000 0.444 125 E N -0.501 119.720 120.200 0.035 0.000 2.208 125 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 125 E C 1.895 178.520 176.600 0.042 0.000 0.988 125 E CA 0.786 57.205 56.400 0.032 0.000 0.828 125 E CB -0.272 29.443 29.700 0.026 0.000 0.763 125 E HN 0.794 nan 8.360 nan 0.000 0.478 126 N N 1.178 119.920 118.700 0.070 0.000 2.080 126 N HA -0.128 4.609 4.740 -0.004 0.000 0.189 126 N C 2.064 177.633 175.510 0.099 0.000 1.036 126 N CA 0.578 53.690 53.050 0.103 0.000 0.846 126 N CB 0.060 38.655 38.487 0.181 0.000 1.015 126 N HN 0.082 nan 8.380 nan 0.000 0.423 127 L N 0.928 122.232 121.223 0.135 0.000 2.079 127 L HA -0.168 4.170 4.340 -0.004 0.000 0.210 127 L C 2.825 179.683 176.870 -0.021 0.000 1.081 127 L CA 1.067 55.944 54.840 0.061 0.000 0.752 127 L CB -0.466 41.639 42.059 0.078 0.000 0.896 127 L HN 0.292 nan 8.230 nan 0.000 0.433 128 R N 0.527 121.002 120.500 -0.043 0.000 2.075 128 R HA -0.219 4.118 4.340 -0.004 0.000 0.232 128 R C 2.233 178.386 176.300 -0.244 0.000 1.126 128 R CA 1.725 57.725 56.100 -0.168 0.000 0.963 128 R CB -0.144 30.086 30.300 -0.116 0.000 0.858 128 R HN 0.370 nan 8.270 nan 0.000 0.435 129 E N 0.378 120.534 120.200 -0.073 0.000 2.077 129 E HA -0.199 4.148 4.350 -0.004 0.000 0.193 129 E C 1.976 178.569 176.600 -0.011 0.000 0.989 129 E CA 1.242 57.639 56.400 -0.005 0.000 0.800 129 E CB -0.052 29.669 29.700 0.034 0.000 0.746 129 E HN 0.422 nan 8.360 nan 0.000 0.452 130 L N 0.797 122.018 121.223 -0.004 0.000 2.093 130 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 130 L C 2.799 179.712 176.870 0.071 0.000 1.085 130 L CA 1.320 56.192 54.840 0.053 0.000 0.755 130 L CB -0.421 41.696 42.059 0.097 0.000 0.904 130 L HN 0.249 nan 8.230 nan 0.000 0.435 131 S N -1.483 114.201 115.700 -0.026 0.000 2.382 131 S HA -0.231 4.237 4.470 -0.004 0.000 0.228 131 S C 1.749 176.376 174.600 0.045 0.000 1.027 131 S CA 1.183 59.371 58.200 -0.020 0.000 0.991 131 S CB -0.694 62.441 63.200 -0.110 0.000 0.823 131 S HN 0.541 nan 8.310 nan 0.000 0.469 132 H N 1.006 120.096 119.070 0.034 0.000 2.372 132 H HA 0.147 4.701 4.556 -0.004 0.000 0.301 132 H C 2.360 177.674 175.328 -0.023 0.000 1.065 132 H CA 1.209 57.266 56.048 0.016 0.000 1.364 132 H CB -0.009 29.759 29.762 0.011 0.000 1.406 132 H HN 0.389 nan 8.280 nan 0.000 0.521 133 K N 0.517 120.946 120.400 0.048 0.000 2.026 133 K HA -0.168 4.149 4.320 -0.004 0.000 0.208 133 K C 1.159 177.622 176.600 -0.228 0.000 1.048 133 K CA 1.441 57.648 56.287 -0.134 0.000 0.929 133 K CB 0.099 32.443 32.500 -0.260 0.000 0.713 133 K HN 0.471 nan 8.250 nan 0.000 0.439 134 H N -0.212 118.860 119.070 0.004 0.000 2.539 134 H HA 0.026 4.579 4.556 -0.004 0.000 0.269 134 H C 0.123 175.439 175.328 -0.020 0.000 0.980 134 H CA 0.340 56.371 56.048 -0.028 0.000 1.152 134 H CB -0.014 29.708 29.762 -0.066 0.000 1.407 134 H HN 0.329 nan 8.280 nan 0.000 0.564 135 N N 1.789 120.551 118.700 0.104 0.000 2.705 135 N HA -0.200 4.538 4.740 -0.004 0.000 0.255 135 N C -1.112 174.463 175.510 0.108 0.000 1.008 135 N CA 0.262 53.376 53.050 0.107 0.000 0.742 135 N CB -0.383 38.147 38.487 0.072 0.000 0.906 135 N HN 0.146 nan 8.380 nan 0.000 0.541 136 R N 0.686 121.254 120.500 0.113 0.000 2.686 136 R HA 0.503 4.840 4.340 -0.004 0.000 0.283 136 R C 0.484 176.912 176.300 0.213 0.000 0.978 136 R CA -0.936 55.242 56.100 0.131 0.000 0.897 136 R CB 0.732 30.986 30.300 -0.078 0.000 1.192 136 R HN 0.440 nan 8.270 nan 0.000 0.457 137 I N -1.098 119.681 120.570 0.348 0.000 2.823 137 I HA 0.440 4.607 4.170 -0.004 0.000 0.290 137 I C -0.466 175.690 176.117 0.066 0.000 1.091 137 I CA -0.550 60.848 61.300 0.164 0.000 1.365 137 I CB 1.075 39.091 38.000 0.026 0.000 1.427 137 I HN 0.103 nan 8.210 nan 0.000 0.583 138 V N 5.195 125.128 119.914 0.033 0.000 2.439 138 V HA 0.494 4.612 4.120 -0.004 0.000 0.277 138 V C 0.574 176.603 176.094 -0.107 0.000 1.008 138 V CA -0.372 61.883 62.300 -0.076 0.000 0.846 138 V CB 0.785 32.568 31.823 -0.066 0.000 1.031 138 V HN 1.019 nan 8.190 nan 0.000 0.441 139 G N 3.093 111.671 108.800 -0.371 0.000 2.448 139 G HA2 0.591 4.548 3.960 -0.004 0.000 0.285 139 G HA3 0.591 4.548 3.960 -0.004 0.000 0.285 139 G C -0.771 173.880 174.900 -0.415 0.000 1.176 139 G CA -0.351 44.416 45.100 -0.554 0.000 0.852 139 G HN 0.496 nan 8.290 nan 0.000 0.530 140 V N 0.722 120.540 119.914 -0.161 0.000 2.604 140 V HA 0.330 4.448 4.120 -0.004 0.000 0.305 140 V C 0.806 176.755 176.094 -0.242 0.000 1.043 140 V CA -0.550 61.595 62.300 -0.258 0.000 0.888 140 V CB 1.998 33.609 31.823 -0.354 0.000 0.995 140 V HN 0.974 nan 8.190 nan 0.000 0.429 141 T N 0.595 114.971 114.554 -0.296 0.000 4.492 141 T HA 0.117 4.465 4.350 -0.004 0.000 0.222 141 T C -0.158 174.350 174.700 -0.321 0.000 0.836 141 T CA 0.097 61.999 62.100 -0.329 0.000 0.900 141 T CB -1.149 67.620 68.868 -0.165 0.000 1.399 141 T HN 0.433 nan 8.240 nan 0.000 0.877 142 Y N 1.411 121.618 120.300 -0.155 0.000 2.767 142 Y HA 0.458 5.006 4.550 -0.004 0.000 0.354 142 Y C 1.808 177.638 175.900 -0.116 0.000 1.292 142 Y CA -1.434 56.687 58.100 0.035 0.000 1.749 142 Y CB -0.341 38.016 38.460 -0.172 0.000 1.841 142 Y HN 0.531 nan 8.280 nan 0.000 0.454 143 G N -0.290 108.306 108.800 -0.340 0.000 2.485 143 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.221 143 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.221 143 G C 1.185 175.874 174.900 -0.351 0.000 1.115 143 G CA 0.777 45.401 45.100 -0.794 0.000 0.751 143 G HN 0.536 nan 8.290 nan 0.000 0.567 144 Y N 1.000 121.399 120.300 0.165 0.000 2.403 144 Y HA 0.073 4.621 4.550 -0.004 0.000 0.291 144 Y C 2.926 178.904 175.900 0.130 0.000 1.143 144 Y CA 0.352 58.618 58.100 0.278 0.000 1.257 144 Y CB -0.374 38.306 38.460 0.367 0.000 0.984 144 Y HN 0.253 nan 8.280 nan 0.000 0.550 145 A N -0.046 122.898 122.820 0.206 0.000 2.216 145 A HA 0.017 4.334 4.320 -0.004 0.000 0.214 145 A C 2.459 180.035 177.584 -0.013 0.000 1.160 145 A CA 1.212 53.309 52.037 0.099 0.000 0.725 145 A CB -1.148 18.028 19.000 0.293 0.000 0.784 145 A HN 0.447 nan 8.150 nan 0.000 0.472 146 G N -1.551 107.198 108.800 -0.085 0.000 2.650 146 G HA2 -0.005 3.953 3.960 -0.004 0.000 0.214 146 G HA3 -0.005 3.953 3.960 -0.004 0.000 0.214 146 G C 0.579 175.413 174.900 -0.110 0.000 1.136 146 G CA -0.146 44.873 45.100 -0.135 0.000 0.789 146 G HN 0.623 nan 8.290 nan 0.000 0.536 147 H N 0.649 119.724 119.070 0.009 0.000 2.929 147 H HA 0.129 4.683 4.556 -0.004 0.000 0.317 147 H C 1.389 176.691 175.328 -0.043 0.000 1.031 147 H CA 0.130 56.198 56.048 0.033 0.000 1.466 147 H CB 1.307 31.127 29.762 0.097 0.000 1.482 147 H HN 0.165 nan 8.280 nan 0.000 0.561 148 Q N 2.689 122.564 119.800 0.123 0.000 2.133 148 Q HA -0.152 4.185 4.340 -0.004 0.000 0.208 148 Q C 2.259 178.266 176.000 0.011 0.000 0.991 148 Q CA 1.265 57.099 55.803 0.052 0.000 0.867 148 Q CB -0.098 28.678 28.738 0.063 0.000 0.911 148 Q HN 0.640 nan 8.270 nan 0.000 0.417 149 L N -0.117 121.125 121.223 0.031 0.000 2.353 149 L HA -0.152 4.185 4.340 -0.004 0.000 0.220 149 L C 1.704 178.471 176.870 -0.173 0.000 1.133 149 L CA 0.260 55.089 54.840 -0.018 0.000 0.798 149 L CB -0.422 41.703 42.059 0.109 0.000 0.922 149 L HN 0.316 nan 8.230 nan 0.000 0.445 150 I N -0.279 120.118 120.570 -0.289 0.000 2.394 150 I HA -0.199 3.969 4.170 -0.004 0.000 0.251 150 I C 2.525 178.519 176.117 -0.205 0.000 1.136 150 I CA 1.248 62.340 61.300 -0.346 0.000 1.425 150 I CB -0.930 36.853 38.000 -0.361 0.000 1.079 150 I HN 0.308 nan 8.210 nan 0.000 0.425 151 E N 0.368 120.483 120.200 -0.141 0.000 2.106 151 E HA -0.244 4.104 4.350 -0.004 0.000 0.192 151 E C 2.053 178.580 176.600 -0.123 0.000 0.984 151 E CA 0.912 57.241 56.400 -0.118 0.000 0.806 151 E CB -0.231 29.428 29.700 -0.069 0.000 0.750 151 E HN 0.442 nan 8.360 nan 0.000 0.458 152 Q N 1.169 120.918 119.800 -0.085 0.000 2.061 152 Q HA -0.099 4.239 4.340 -0.004 0.000 0.204 152 Q C 2.011 177.948 176.000 -0.105 0.000 0.984 152 Q CA 2.144 57.908 55.803 -0.063 0.000 0.846 152 Q CB -0.531 28.201 28.738 -0.011 0.000 0.902 152 Q HN 0.202 nan 8.270 nan 0.000 0.421 153 A N 0.770 123.524 122.820 -0.109 0.000 1.883 153 A HA -0.246 4.071 4.320 -0.004 0.000 0.217 153 A C 2.206 179.712 177.584 -0.129 0.000 1.186 153 A CA 1.854 53.826 52.037 -0.109 0.000 0.624 153 A CB -0.814 18.126 19.000 -0.101 0.000 0.822 153 A HN 0.474 nan 8.150 nan 0.000 0.444 154 R N -0.115 120.294 120.500 -0.152 0.000 2.096 154 R HA -0.143 4.195 4.340 -0.004 0.000 0.240 154 R C 0.509 176.705 176.300 -0.172 0.000 1.139 154 R CA 1.467 57.471 56.100 -0.161 0.000 0.952 154 R CB -0.279 29.918 30.300 -0.172 0.000 0.854 154 R HN 0.484 nan 8.270 nan 0.000 0.436 158 A N 1.168 123.938 122.820 -0.082 0.000 1.972 158 A HA 0.044 4.361 4.320 -0.004 0.000 0.219 158 A C 2.147 179.702 177.584 -0.047 0.000 1.169 158 A CA 2.123 54.117 52.037 -0.071 0.000 0.635 158 A CB -0.537 18.409 19.000 -0.090 0.000 0.810 158 A HN 0.470 nan 8.150 nan 0.000 0.446 159 A N -1.803 120.990 122.820 -0.045 0.000 2.235 159 A HA 0.388 4.705 4.320 -0.004 0.000 0.208 159 A C 1.825 179.405 177.584 -0.007 0.000 1.172 159 A CA 1.252 53.279 52.037 -0.017 0.000 0.786 159 A CB -0.973 18.022 19.000 -0.007 0.000 0.804 159 A HN 1.905 nan 8.150 nan 0.000 0.479 160 G N -0.662 108.132 108.800 -0.011 0.000 2.136 160 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.242 160 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.242 160 G C 0.481 175.400 174.900 0.031 0.000 0.989 160 G CA 0.581 45.684 45.100 0.005 0.000 0.682 160 G HN 0.601 nan 8.290 nan 0.000 0.522 161 E N -0.958 119.265 120.200 0.038 0.000 2.338 161 E HA 0.042 4.389 4.350 -0.004 0.000 0.197 161 E C 2.006 178.720 176.600 0.189 0.000 1.007 161 E CA 0.747 57.213 56.400 0.109 0.000 0.849 161 E CB 0.013 29.740 29.700 0.045 0.000 0.774 161 E HN 0.481 nan 8.360 nan 0.000 0.506 162 L N -0.864 120.433 121.223 0.123 0.000 2.640 162 L HA 0.210 4.548 4.340 -0.004 0.000 0.230 162 L C 1.037 177.938 176.870 0.053 0.000 1.123 162 L CA 0.719 55.629 54.840 0.117 0.000 0.900 162 L CB 0.324 42.437 42.059 0.090 0.000 1.146 162 L HN 0.143 nan 8.230 nan 0.000 0.484 163 G N -0.562 108.261 108.800 0.039 0.000 2.553 163 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.242 163 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.242 163 G C -0.595 174.307 174.900 0.004 0.000 1.277 163 G CA -0.344 44.767 45.100 0.018 0.000 0.910 163 G HN 0.131 nan 8.290 nan 0.000 0.576 164 D N 0.674 121.072 120.400 -0.002 0.000 2.351 164 D HA 0.389 5.026 4.640 -0.004 0.000 0.251 164 D C 0.823 177.114 176.300 -0.016 0.000 1.137 164 D CA -0.102 53.891 54.000 -0.011 0.000 0.879 164 D CB 1.592 42.388 40.800 -0.008 0.000 1.181 164 D HN 0.402 nan 8.370 nan 0.000 0.448 165 V N 3.909 123.805 119.914 -0.031 0.000 2.585 165 V HA 0.058 4.176 4.120 -0.004 0.000 0.296 165 V C 1.071 177.150 176.094 -0.025 0.000 1.035 165 V CA 0.302 62.577 62.300 -0.041 0.000 1.084 165 V CB 0.421 32.195 31.823 -0.082 0.000 0.953 165 V HN 0.357 nan 8.190 nan 0.000 0.483 172 F N 1.807 121.667 119.950 -0.149 0.000 2.949 172 F HA 0.769 5.293 4.527 -0.004 0.000 0.376 172 F C -1.577 174.028 175.800 -0.325 0.000 1.205 172 F CA -0.468 57.446 58.000 -0.144 0.000 1.155 172 F CB 1.564 40.543 39.000 -0.035 0.000 1.495 172 F HN 0.831 nan 8.300 nan 0.000 0.551 173 A N 4.956 127.689 122.820 -0.145 0.000 2.466 173 A HA 0.641 4.958 4.320 -0.004 0.000 0.291 173 A C -1.233 176.233 177.584 -0.196 0.000 1.234 173 A CA -0.502 51.223 52.037 -0.520 0.000 0.752 173 A CB -0.061 17.996 19.000 -1.571 0.000 1.153 173 A HN 0.858 nan 8.150 nan 0.000 0.458 174 H N -0.775 118.260 119.070 -0.059 0.000 2.676 174 H HA 0.774 5.328 4.556 -0.003 0.000 0.352 174 H C 0.754 176.049 175.328 -0.056 0.000 1.193 174 H CA -0.376 55.669 56.048 -0.005 0.000 1.243 174 H CB 1.746 31.610 29.762 0.170 0.000 1.751 174 H HN 0.330 nan 8.280 nan 0.000 0.567 175 G N -0.325 108.424 108.800 -0.086 0.000 3.453 175 G HA2 0.013 3.971 3.960 -0.004 0.000 0.263 175 G HA3 0.013 3.971 3.960 -0.004 0.000 0.263 175 G C 0.064 174.933 174.900 -0.052 0.000 1.060 175 G CA -0.363 44.669 45.100 -0.113 0.000 0.793 175 G HN 0.494 nan 8.290 nan 0.000 0.532 176 F N 0.796 120.872 119.950 0.210 0.000 2.287 176 F HA -0.028 4.497 4.527 -0.004 0.000 0.301 176 F C 1.798 177.507 175.800 -0.151 0.000 1.069 176 F CA 0.880 58.883 58.000 0.005 0.000 1.372 176 F CB 0.157 39.099 39.000 -0.097 0.000 1.056 176 F HN 0.251 nan 8.300 nan 0.000 0.523 177 H N -1.764 117.512 119.070 0.343 0.000 2.472 177 H HA 0.304 4.857 4.556 -0.004 0.000 0.287 177 H C 1.614 177.032 175.328 0.148 0.000 1.112 177 H CA -0.085 56.106 56.048 0.240 0.000 1.021 177 H CB 0.086 30.017 29.762 0.280 0.000 1.635 177 H HN 0.054 nan 8.280 nan 0.000 0.559 178 S N 0.004 115.811 115.700 0.178 0.000 2.428 178 S HA 0.097 4.564 4.470 -0.004 0.000 0.230 178 S C 1.387 176.057 174.600 0.116 0.000 1.014 178 S CA 0.600 58.866 58.200 0.110 0.000 0.957 178 S CB 0.394 63.621 63.200 0.045 0.000 0.784 178 S HN 0.534 nan 8.310 nan 0.000 0.499 199 P HA 0.127 nan 4.420 nan 0.000 0.231 199 P C 0.680 177.902 177.300 -0.131 0.000 1.168 199 P CA 0.949 63.923 63.100 -0.210 0.000 0.779 199 P CB 0.492 32.112 31.700 -0.132 0.000 0.844 200 S N -2.496 113.139 115.700 -0.107 0.000 2.705 200 S HA 0.427 4.894 4.470 -0.004 0.000 0.280 200 S C -0.232 174.414 174.600 0.077 0.000 1.174 200 S CA -0.650 57.541 58.200 -0.014 0.000 0.823 200 S CB 1.463 64.663 63.200 -0.000 0.000 1.162 200 S HN -0.040 nan 8.310 nan 0.000 0.487 201 Y N 0.788 121.069 120.300 -0.033 0.000 3.052 201 Y HA 0.346 4.894 4.550 -0.004 0.000 0.176 201 Y C 2.147 178.066 175.900 0.031 0.000 0.916 201 Y CA 1.433 59.527 58.100 -0.010 0.000 1.720 201 Y CB -0.754 37.691 38.460 -0.025 0.000 1.299 201 Y HN 0.584 nan 8.280 nan 0.000 0.428 202 V N 0.560 120.143 119.914 -0.551 0.000 2.490 202 V HA -0.193 3.924 4.120 -0.004 0.000 0.250 202 V C 2.209 178.206 176.094 -0.161 0.000 1.061 202 V CA 2.059 64.029 62.300 -0.549 0.000 1.064 202 V CB -1.352 30.216 31.823 -0.426 0.000 0.670 202 V HN 0.495 nan 8.190 nan 0.000 0.461 203 L N 1.229 122.441 121.223 -0.019 0.000 2.012 203 L HA -0.065 4.273 4.340 -0.004 0.000 0.210 203 L C 2.761 179.778 176.870 0.244 0.000 1.073 203 L CA 2.063 56.999 54.840 0.159 0.000 0.748 203 L CB -1.075 41.032 42.059 0.079 0.000 0.891 203 L HN 0.525 nan 8.230 nan 0.000 0.431 204 G N -1.351 107.539 108.800 0.149 0.000 2.459 204 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.213 204 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.213 204 G C 1.156 176.122 174.900 0.110 0.000 1.155 204 G CA 0.663 45.870 45.100 0.180 0.000 0.811 204 G HN 0.328 nan 8.290 nan 0.000 0.534 205 D N -0.071 120.347 120.400 0.030 0.000 2.117 205 D HA -0.097 4.541 4.640 -0.004 0.000 0.198 205 D C 2.546 178.812 176.300 -0.057 0.000 0.982 205 D CA 2.011 56.011 54.000 0.000 0.000 0.828 205 D CB 0.189 40.946 40.800 -0.072 0.000 0.967 205 D HN 0.308 nan 8.370 nan 0.000 0.464 206 V N -4.040 115.788 119.914 -0.143 0.000 3.350 206 V HA 0.461 4.578 4.120 -0.004 0.000 0.246 206 V C 2.208 178.333 176.094 0.052 0.000 1.363 206 V CA 0.503 62.650 62.300 -0.255 0.000 1.162 206 V CB -0.370 30.986 31.823 -0.778 0.000 0.947 206 V HN 0.096 nan 8.190 nan 0.000 0.454 207 G N 2.284 111.140 108.800 0.094 0.000 2.469 207 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.219 207 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.219 207 G C 1.628 176.531 174.900 0.005 0.000 1.150 207 G CA 2.344 47.547 45.100 0.172 0.000 0.763 207 G HN 0.729 nan 8.290 nan 0.000 0.561 208 T N -2.249 112.320 114.554 0.025 0.000 3.007 208 T HA -0.082 4.266 4.350 -0.004 0.000 0.270 208 T C 1.950 176.641 174.700 -0.016 0.000 1.107 208 T CA 1.356 63.410 62.100 -0.078 0.000 1.118 208 T CB -0.408 68.547 68.868 0.146 0.000 0.889 208 T HN 0.364 nan 8.240 nan 0.000 0.506 209 H N 2.519 121.754 119.070 0.276 0.000 2.276 209 H HA 0.038 4.592 4.556 -0.004 0.000 0.301 209 H C -0.227 175.235 175.328 0.223 0.000 1.073 209 H CA 1.494 57.791 56.048 0.414 0.000 1.311 209 H CB -1.396 28.782 29.762 0.694 0.000 1.379 209 H HN 0.384 nan 8.280 nan 0.000 0.494 210 P HA -0.111 nan 4.420 nan 0.000 0.221 210 P C 1.954 179.254 177.300 -0.001 0.000 1.150 210 P CA 0.768 63.955 63.100 0.145 0.000 0.800 210 P CB -0.069 31.717 31.700 0.143 0.000 0.787 211 L N -0.768 120.383 121.223 -0.121 0.000 2.046 211 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 211 L C 2.657 179.387 176.870 -0.233 0.000 1.077 211 L CA 1.740 56.409 54.840 -0.285 0.000 0.747 211 L CB -1.633 40.047 42.059 -0.633 0.000 0.896 211 L HN -0.160 nan 8.230 nan 0.000 0.432 212 Y N -0.608 119.470 120.300 -0.370 0.000 2.293 212 Y HA -0.149 4.398 4.550 -0.004 0.000 0.291 212 Y C 2.146 177.921 175.900 -0.208 0.000 1.137 212 Y CA 1.463 59.312 58.100 -0.419 0.000 1.202 212 Y CB -0.200 37.759 38.460 -0.835 0.000 0.990 212 Y HN 0.167 nan 8.280 nan 0.000 0.537 213 L N -0.329 120.767 121.223 -0.212 0.000 2.083 213 L HA -0.235 4.103 4.340 -0.004 0.000 0.209 213 L C 2.709 179.411 176.870 -0.280 0.000 1.083 213 L CA 1.694 56.391 54.840 -0.238 0.000 0.752 213 L CB -0.883 41.134 42.059 -0.070 0.000 0.899 213 L HN 0.367 nan 8.230 nan 0.000 0.433 214 S N -0.655 114.919 115.700 -0.209 0.000 2.402 214 S HA -0.219 4.249 4.470 -0.004 0.000 0.229 214 S C 1.834 176.286 174.600 -0.246 0.000 1.021 214 S CA 1.190 59.285 58.200 -0.176 0.000 0.974 214 S CB -0.227 62.918 63.200 -0.093 0.000 0.800 214 S HN 0.385 nan 8.310 nan 0.000 0.484 215 E N 1.865 121.866 120.200 -0.331 0.000 2.077 215 E HA -0.029 4.318 4.350 -0.004 0.000 0.193 215 E C 0.773 177.143 176.600 -0.383 0.000 0.989 215 E CA 0.817 57.013 56.400 -0.340 0.000 0.800 215 E CB -0.753 28.721 29.700 -0.378 0.000 0.746 215 E HN 0.454 nan 8.360 nan 0.000 0.452 219 P HA -0.113 nan 4.420 nan 0.000 0.222 219 P C 0.290 177.536 177.300 -0.090 0.000 1.147 219 P CA 1.170 64.199 63.100 -0.118 0.000 0.790 219 P CB 0.457 32.096 31.700 -0.103 0.000 0.780 220 D N -0.849 119.493 120.400 -0.096 0.000 2.350 220 D HA 0.064 4.702 4.640 -0.004 0.000 0.213 220 D C 0.734 176.983 176.300 -0.086 0.000 1.031 220 D CA -0.027 53.928 54.000 -0.074 0.000 0.861 220 D CB -0.124 40.637 40.800 -0.065 0.000 0.926 220 D HN 0.149 nan 8.370 nan 0.000 0.520 221 L N 1.452 122.588 121.223 -0.146 0.000 2.410 221 L HA 0.136 4.473 4.340 -0.004 0.000 0.273 221 L C 0.193 177.016 176.870 -0.078 0.000 1.152 221 L CA 0.437 55.153 54.840 -0.207 0.000 0.855 221 L CB 0.399 42.168 42.059 -0.484 0.000 1.129 221 L HN -0.295 nan 8.230 nan 0.000 0.463 222 K N 5.731 126.151 120.400 0.032 0.000 2.397 222 K HA 0.483 4.800 4.320 -0.004 0.000 0.253 222 K C -0.967 175.754 176.600 0.200 0.000 0.932 222 K CA -0.709 55.639 56.287 0.102 0.000 0.795 222 K CB 1.925 34.469 32.500 0.073 0.000 1.159 222 K HN 0.463 nan 8.250 nan 0.000 0.424 223 I N 3.297 123.907 120.570 0.066 0.000 2.452 223 I HA -0.013 4.154 4.170 -0.004 0.000 0.287 223 I C 1.243 177.363 176.117 0.005 0.000 1.079 223 I CA 0.006 61.255 61.300 -0.085 0.000 1.387 223 I CB 0.707 38.376 38.000 -0.551 0.000 1.404 223 I HN 0.539 nan 8.210 nan 0.000 0.522 224 K N 6.459 126.878 120.400 0.031 0.000 2.141 224 K HA 0.151 4.469 4.320 -0.004 0.000 0.202 224 K C 0.222 176.880 176.600 0.096 0.000 1.045 224 K CA 1.017 57.342 56.287 0.064 0.000 0.971 224 K CB 0.378 32.886 32.500 0.013 0.000 0.795 224 K HN 0.735 nan 8.250 nan 0.000 0.459 225 R N -0.856 119.689 120.500 0.075 0.000 2.716 225 R HA 0.519 4.856 4.340 -0.004 0.000 0.271 225 R C -1.496 174.985 176.300 0.301 0.000 1.028 225 R CA -1.042 55.161 56.100 0.173 0.000 0.883 225 R CB 0.815 31.160 30.300 0.074 0.000 1.250 225 R HN -0.006 nan 8.270 nan 0.000 0.465 229 S N 3.615 119.318 115.700 0.004 0.000 2.756 229 S HA 0.793 5.261 4.470 -0.004 0.000 0.303 229 S C -0.655 173.968 174.600 0.038 0.000 1.135 229 S CA -0.569 57.652 58.200 0.036 0.000 1.066 229 S CB 0.440 63.709 63.200 0.115 0.000 1.008 229 S HN 1.020 nan 8.310 nan 0.000 0.482 230 R N 2.770 123.252 120.500 -0.029 0.000 2.803 230 R HA 0.817 5.155 4.340 -0.004 0.000 0.276 230 R C -1.338 174.894 176.300 -0.112 0.000 0.978 230 R CA -0.958 55.103 56.100 -0.065 0.000 0.939 230 R CB 1.033 31.292 30.300 -0.068 0.000 1.179 230 R HN 0.435 nan 8.270 nan 0.000 0.472 231 Q N 0.393 120.087 119.800 -0.176 0.000 2.451 231 Q HA 0.426 4.763 4.340 -0.004 0.000 0.281 231 Q C -1.236 174.577 176.000 -0.311 0.000 1.099 231 Q CA -0.887 54.697 55.803 -0.364 0.000 0.806 231 Q CB 2.773 31.019 28.738 -0.820 0.000 1.419 231 Q HN 0.656 nan 8.270 nan 0.000 0.427 232 S N 1.335 116.841 115.700 -0.323 0.000 2.269 232 S HA 0.309 4.777 4.470 -0.004 0.000 0.194 232 S C -0.250 174.257 174.600 -0.155 0.000 1.547 232 S CA -0.343 57.768 58.200 -0.147 0.000 1.186 232 S CB -0.210 62.938 63.200 -0.086 0.000 1.069 232 S HN 0.517 nan 8.310 nan 0.000 0.473 233 F N 1.236 121.211 119.950 0.042 0.000 2.216 233 F HA -0.015 4.509 4.527 -0.004 0.000 0.300 233 F C 1.284 177.106 175.800 0.037 0.000 1.085 233 F CA 0.649 58.675 58.000 0.043 0.000 1.326 233 F CB 0.015 39.049 39.000 0.055 0.000 1.027 233 F HN 0.250 nan 8.300 nan 0.000 0.497 234 V N 1.011 121.044 119.914 0.199 0.000 2.284 234 V HA 0.297 4.414 4.120 -0.004 0.000 0.260 234 V C 1.142 177.269 176.094 0.056 0.000 1.084 234 V CA -0.185 62.186 62.300 0.118 0.000 0.894 234 V CB 0.063 31.948 31.823 0.103 0.000 1.119 234 V HN 0.287 nan 8.190 nan 0.000 0.484 235 A N 4.453 127.297 122.820 0.041 0.000 1.915 235 A HA -0.241 4.077 4.320 -0.004 0.000 0.220 235 A C 2.428 180.007 177.584 -0.009 0.000 1.198 235 A CA 2.619 54.659 52.037 0.005 0.000 0.647 235 A CB -0.651 18.354 19.000 0.009 0.000 0.825 235 A HN 1.030 nan 8.150 nan 0.000 0.456 236 S N -0.268 115.429 115.700 -0.005 0.000 2.465 236 S HA -0.206 4.262 4.470 -0.004 0.000 0.241 236 S C 1.735 176.313 174.600 -0.037 0.000 1.000 236 S CA 1.355 59.543 58.200 -0.019 0.000 0.964 236 S CB -0.503 62.688 63.200 -0.016 0.000 0.763 236 S HN 0.677 nan 8.310 nan 0.000 0.512 237 R N 1.551 122.028 120.500 -0.038 0.000 2.236 237 R HA 0.317 4.654 4.340 -0.004 0.000 0.208 237 R C 1.126 177.393 176.300 -0.055 0.000 1.036 237 R CA 0.482 56.546 56.100 -0.061 0.000 1.001 237 R CB -0.504 29.763 30.300 -0.055 0.000 0.896 237 R HN 0.509 nan 8.270 nan 0.000 0.464 238 A N 2.815 125.607 122.820 -0.046 0.000 2.561 238 A HA 0.043 4.361 4.320 -0.004 0.000 0.234 238 A C -1.211 176.341 177.584 -0.053 0.000 1.055 238 A CA -0.743 51.264 52.037 -0.050 0.000 0.756 238 A CB 0.005 18.976 19.000 -0.049 0.000 0.986 238 A HN 0.123 nan 8.150 nan 0.000 0.505 239 P HA 0.094 nan 4.420 nan 0.000 0.249 239 P C -0.148 177.122 177.300 -0.051 0.000 1.229 239 P CA 0.278 63.344 63.100 -0.056 0.000 0.788 239 P CB -0.034 31.631 31.700 -0.058 0.000 1.072 240 L N 2.050 123.246 121.223 -0.045 0.000 2.410 240 L HA 0.125 4.463 4.340 -0.004 0.000 0.273 240 L C 1.160 178.046 176.870 0.027 0.000 1.152 240 L CA -0.335 54.499 54.840 -0.011 0.000 0.855 240 L CB 0.272 42.318 42.059 -0.023 0.000 1.129 240 L HN 0.042 nan 8.230 nan 0.000 0.463 241 E N 2.907 123.140 120.200 0.055 0.000 2.283 241 E HA 0.092 4.440 4.350 -0.004 0.000 0.278 241 E C -0.619 176.080 176.600 0.165 0.000 1.027 241 E CA -0.710 55.722 56.400 0.054 0.000 0.843 241 E CB 1.511 31.206 29.700 -0.007 0.000 1.062 241 E HN 0.607 nan 8.360 nan 0.000 0.401 242 D N 2.047 122.550 120.400 0.172 0.000 2.395 242 D HA 0.113 4.751 4.640 -0.004 0.000 0.213 242 D C -0.202 176.188 176.300 0.150 0.000 1.110 242 D CA -0.315 53.834 54.000 0.248 0.000 0.835 242 D CB 0.101 41.088 40.800 0.311 0.000 0.965 242 D HN 0.414 nan 8.370 nan 0.000 0.505 243 N N -0.038 118.726 118.700 0.107 0.000 2.555 243 N HA 0.507 5.245 4.740 -0.004 0.000 0.265 243 N C -2.052 173.438 175.510 -0.033 0.000 1.135 243 N CA -0.408 52.703 53.050 0.102 0.000 0.925 243 N CB 2.072 40.786 38.487 0.379 0.000 1.662 243 N HN 0.080 nan 8.380 nan 0.000 0.489 244 A N 2.132 124.886 122.820 -0.110 0.000 2.589 244 A HA 0.615 4.932 4.320 -0.004 0.000 0.296 244 A C -2.323 175.159 177.584 -0.171 0.000 1.062 244 A CA -0.452 51.496 52.037 -0.147 0.000 0.686 244 A CB 0.992 19.971 19.000 -0.036 0.000 1.282 244 A HN 0.521 nan 8.150 nan 0.000 0.404 245 Y N 0.411 120.805 120.300 0.157 0.000 2.341 245 Y HA 0.648 5.196 4.550 -0.004 0.000 0.338 245 Y C 0.357 176.296 175.900 0.065 0.000 0.965 245 Y CA -0.504 57.676 58.100 0.133 0.000 1.108 245 Y CB 2.600 41.079 38.460 0.032 0.000 1.180 245 Y HN 0.516 nan 8.280 nan 0.000 0.458 246 T N 5.189 119.897 114.554 0.257 0.000 2.864 246 T HA 0.453 4.800 4.350 -0.004 0.000 0.299 246 T C -0.802 173.995 174.700 0.161 0.000 1.011 246 T CA -0.455 61.740 62.100 0.158 0.000 0.975 246 T CB 0.784 69.793 68.868 0.236 0.000 0.962 246 T HN 0.403 nan 8.240 nan 0.000 0.448 250 Y N 0.863 121.182 120.300 0.031 0.000 2.335 250 Y HA 0.209 4.757 4.550 -0.004 0.000 0.323 250 Y C 0.936 176.832 175.900 -0.006 0.000 1.224 250 Y CA -0.458 57.645 58.100 0.005 0.000 1.241 250 Y CB 0.806 39.268 38.460 0.003 0.000 1.235 250 Y HN 0.435 nan 8.280 nan 0.000 0.492 251 E N 0.607 120.912 120.200 0.175 0.000 2.415 251 E HA 0.282 4.629 4.350 -0.004 0.000 0.263 251 E C 0.641 177.287 176.600 0.076 0.000 0.995 251 E CA 1.211 57.663 56.400 0.087 0.000 0.915 251 E CB 0.156 29.897 29.700 0.068 0.000 0.951 251 E HN 0.918 nan 8.360 nan 0.000 0.449 252 G N 2.299 111.127 108.800 0.047 0.000 2.218 252 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.216 252 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.216 252 G C 0.827 175.750 174.900 0.038 0.000 0.994 252 G CA -0.011 45.109 45.100 0.033 0.000 0.637 252 G HN 1.244 nan 8.290 nan 0.000 0.505 253 G N -0.590 108.245 108.800 0.058 0.000 2.238 253 G HA2 0.270 4.227 3.960 -0.004 0.000 0.217 253 G HA3 0.270 4.227 3.960 -0.004 0.000 0.217 253 G C 1.144 176.101 174.900 0.095 0.000 0.996 253 G CA 1.165 46.299 45.100 0.056 0.000 0.632 253 G HN 2.234 nan 8.290 nan 0.000 0.503 259 W N 5.483 126.895 121.300 0.186 0.000 2.294 259 W HA 0.772 5.430 4.660 -0.003 0.000 0.314 259 W C -0.237 176.347 176.519 0.108 0.000 1.044 259 W CA -0.775 56.651 57.345 0.135 0.000 1.284 259 W CB 1.629 31.180 29.460 0.151 0.000 1.231 259 W HN 0.503 nan 8.180 nan 0.000 0.419 260 S N 4.373 120.082 115.700 0.015 0.000 2.437 260 S HA 0.701 5.169 4.470 -0.004 0.000 0.305 260 S C -0.700 173.699 174.600 -0.335 0.000 1.109 260 S CA -0.569 57.543 58.200 -0.147 0.000 1.099 260 S CB 1.684 64.904 63.200 0.033 0.000 1.004 260 S HN 0.389 nan 8.310 nan 0.000 0.475 261 S N 0.931 116.353 115.700 -0.463 0.000 2.537 261 S HA 0.664 5.132 4.470 -0.004 0.000 0.271 261 S C -0.422 173.890 174.600 -0.481 0.000 1.148 261 S CA -0.195 57.769 58.200 -0.393 0.000 0.868 261 S CB 1.312 64.242 63.200 -0.449 0.000 1.115 261 S HN 0.827 nan 8.310 nan 0.000 0.461 262 A N 1.931 124.542 122.820 -0.348 0.000 2.545 262 A HA 0.433 4.751 4.320 -0.004 0.000 0.263 262 A C 0.698 178.187 177.584 -0.157 0.000 1.202 262 A CA 0.586 52.332 52.037 -0.485 0.000 0.959 262 A CB 0.026 19.079 19.000 0.089 0.000 1.124 262 A HN 1.506 nan 8.150 nan 0.000 0.543 263 V N -2.346 117.520 119.914 -0.080 0.000 3.070 263 V HA 0.312 4.429 4.120 -0.004 0.000 0.345 263 V C -0.081 175.999 176.094 -0.023 0.000 1.403 263 V CA -0.042 62.259 62.300 0.001 0.000 1.155 263 V CB -0.589 31.276 31.823 0.069 0.000 1.140 263 V HN 0.311 nan 8.190 nan 0.000 0.505 264 N N 3.139 121.807 118.700 -0.053 0.000 2.895 264 N HA 0.402 5.140 4.740 -0.004 0.000 0.277 264 N C 0.578 176.080 175.510 -0.013 0.000 1.185 264 N CA 0.551 53.622 53.050 0.035 0.000 1.106 264 N CB 0.385 38.870 38.487 -0.004 0.000 1.422 264 N HN 0.711 nan 8.380 nan 0.000 0.521 265 A N 1.559 124.369 122.820 -0.018 0.000 2.591 265 A HA 0.381 4.699 4.320 -0.004 0.000 0.244 265 A C 1.608 179.171 177.584 -0.036 0.000 1.031 265 A CA 0.753 52.768 52.037 -0.036 0.000 0.767 265 A CB -0.678 18.306 19.000 -0.027 0.000 0.942 265 A HN 1.197 nan 8.150 nan 0.000 0.514 266 G N 1.126 109.883 108.800 -0.072 0.000 2.241 266 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.244 266 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.244 266 G C 0.837 175.701 174.900 -0.061 0.000 0.998 266 G CA 0.928 45.993 45.100 -0.059 0.000 0.621 266 G HN 1.767 nan 8.290 nan 0.000 0.519 270 G N 2.734 111.702 108.800 0.279 0.000 2.295 270 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.287 270 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.287 270 G C 0.013 174.826 174.900 -0.146 0.000 1.055 270 G CA 1.155 46.296 45.100 0.069 0.000 0.922 270 G HN 0.515 nan 8.290 nan 0.000 0.503 271 Q N -0.116 119.513 119.800 -0.285 0.000 2.322 271 Q HA 0.606 4.944 4.340 -0.004 0.000 0.256 271 Q C 0.045 175.957 176.000 -0.147 0.000 0.960 271 Q CA -0.334 55.151 55.803 -0.529 0.000 0.934 271 Q CB 0.484 28.489 28.738 -1.222 0.000 1.200 271 Q HN 0.463 nan 8.270 nan 0.000 0.435 272 K N 3.976 124.339 120.400 -0.061 0.000 2.508 272 K HA 0.586 4.904 4.320 -0.004 0.000 0.260 272 K C -1.410 175.266 176.600 0.127 0.000 0.949 272 K CA -0.829 55.482 56.287 0.039 0.000 0.834 272 K CB 2.267 34.722 32.500 -0.076 0.000 1.365 272 K HN 0.649 nan 8.250 nan 0.000 0.437 273 I N 1.255 121.944 120.570 0.199 0.000 2.534 273 I HA 0.367 4.535 4.170 -0.004 0.000 0.288 273 I C -1.523 174.694 176.117 0.168 0.000 1.077 273 I CA -0.636 60.774 61.300 0.183 0.000 1.051 273 I CB 1.491 39.596 38.000 0.174 0.000 1.234 273 I HN 0.572 nan 8.210 nan 0.000 0.425 274 R N 7.047 127.631 120.500 0.139 0.000 2.439 274 R HA 0.653 4.991 4.340 -0.004 0.000 0.310 274 R C -1.983 174.338 176.300 0.035 0.000 0.955 274 R CA -0.526 55.632 56.100 0.095 0.000 0.853 274 R CB 1.825 32.179 30.300 0.090 0.000 1.171 274 R HN 0.491 nan 8.270 nan 0.000 0.449 275 V N 7.013 126.943 119.914 0.027 0.000 2.370 275 V HA 0.390 4.508 4.120 -0.004 0.000 0.279 275 V C 0.097 176.176 176.094 -0.026 0.000 1.029 275 V CA -0.550 61.742 62.300 -0.013 0.000 0.870 275 V CB 1.455 33.274 31.823 -0.007 0.000 0.984 275 V HN 0.671 nan 8.190 nan 0.000 0.451 276 I N 4.446 124.971 120.570 -0.075 0.000 2.362 276 I HA 0.674 4.842 4.170 -0.004 0.000 0.289 276 I C 0.790 176.882 176.117 -0.041 0.000 0.994 276 I CA -0.103 61.157 61.300 -0.066 0.000 1.158 276 I CB 1.678 39.603 38.000 -0.124 0.000 1.315 276 I HN 0.696 nan 8.210 nan 0.000 0.451 277 G N 2.274 111.064 108.800 -0.017 0.000 2.667 277 G HA2 0.362 4.319 3.960 -0.004 0.000 0.310 277 G HA3 0.362 4.319 3.960 -0.004 0.000 0.310 277 G C 0.716 175.611 174.900 -0.009 0.000 1.259 277 G CA -0.233 44.862 45.100 -0.009 0.000 1.019 277 G HN 0.616 nan 8.290 nan 0.000 0.496 278 S N -1.051 114.646 115.700 -0.005 0.000 2.447 278 S HA -0.124 4.343 4.470 -0.004 0.000 0.233 278 S C 1.891 176.485 174.600 -0.009 0.000 1.006 278 S CA 1.287 59.483 58.200 -0.006 0.000 0.957 278 S CB -0.044 63.154 63.200 -0.003 0.000 0.773 278 S HN 0.617 nan 8.310 nan 0.000 0.507 279 R N 1.232 121.729 120.500 -0.004 0.000 2.221 279 R HA 0.559 4.897 4.340 -0.004 0.000 0.195 279 R C 0.315 176.593 176.300 -0.037 0.000 0.956 279 R CA 0.776 56.869 56.100 -0.011 0.000 1.064 279 R CB 0.569 30.875 30.300 0.010 0.000 1.049 279 R HN 0.447 nan 8.270 nan 0.000 0.534 280 A N -0.404 122.403 122.820 -0.023 0.000 2.540 280 A HA 0.614 4.932 4.320 -0.004 0.000 0.291 280 A C -1.386 176.195 177.584 -0.005 0.000 1.083 280 A CA -0.686 51.308 52.037 -0.070 0.000 0.650 280 A CB 1.594 20.491 19.000 -0.172 0.000 1.292 280 A HN 0.123 nan 8.150 nan 0.000 0.435 281 S N -0.730 114.959 115.700 -0.018 0.000 2.600 281 S HA 0.843 5.311 4.470 -0.004 0.000 0.300 281 S C -1.041 173.643 174.600 0.139 0.000 1.087 281 S CA -0.464 57.761 58.200 0.042 0.000 0.965 281 S CB 1.343 64.545 63.200 0.004 0.000 1.089 281 S HN 0.594 nan 8.310 nan 0.000 0.496 282 L N 1.549 122.860 121.223 0.147 0.000 2.381 282 L HA 0.653 4.991 4.340 -0.004 0.000 0.268 282 L C -0.574 176.386 176.870 0.151 0.000 0.997 282 L CA -0.374 54.583 54.840 0.194 0.000 0.818 282 L CB 2.122 44.279 42.059 0.164 0.000 1.310 282 L HN 0.640 nan 8.230 nan 0.000 0.416 283 E N 1.550 121.860 120.200 0.183 0.000 2.304 283 E HA 0.306 4.654 4.350 -0.004 0.000 0.277 283 E C -2.202 174.563 176.600 0.274 0.000 0.898 283 E CA -0.608 55.905 56.400 0.188 0.000 0.764 283 E CB 2.157 31.931 29.700 0.125 0.000 1.216 283 E HN 0.467 nan 8.360 nan 0.000 0.419 284 W N 5.933 127.284 121.300 0.086 0.000 2.819 284 W HA 0.609 5.266 4.660 -0.004 0.000 0.337 284 W C -1.964 174.653 176.519 0.163 0.000 1.077 284 W CA -0.610 56.797 57.345 0.103 0.000 1.226 284 W CB 1.334 30.829 29.460 0.059 0.000 1.419 284 W HN 0.515 nan 8.180 nan 0.000 0.502 285 W N 8.106 128.896 121.300 -0.851 0.000 2.715 285 W HA 0.220 4.878 4.660 -0.003 0.000 0.331 285 W C 1.023 176.709 176.519 -1.388 0.000 1.031 285 W CA -1.480 55.387 57.345 -0.796 0.000 1.237 285 W CB 1.076 30.278 29.460 -0.431 0.000 1.378 285 W HN 0.577 nan 8.180 nan 0.000 0.454 286 D N 2.008 121.829 120.400 -0.966 0.000 2.265 286 D HA -0.244 4.394 4.640 -0.004 0.000 0.208 286 D C 0.693 176.541 176.300 -0.753 0.000 0.977 286 D CA 1.534 54.951 54.000 -0.971 0.000 0.871 286 D CB -0.121 40.419 40.800 -0.434 0.000 0.925 286 D HN 0.724 nan 8.370 nan 0.000 0.485 287 E N -0.566 118.992 120.200 -1.070 0.000 2.481 287 E HA 0.053 4.401 4.350 -0.004 0.000 0.195 287 E C 0.382 176.360 176.600 -1.037 0.000 1.047 287 E CA 0.157 55.936 56.400 -1.036 0.000 0.867 287 E CB 0.346 29.341 29.700 -1.175 0.000 0.858 287 E HN 0.086 nan 8.360 nan 0.000 0.513 288 R N 0.734 120.583 120.500 -1.084 0.000 2.674 288 R HA 0.131 4.469 4.340 -0.004 0.000 0.270 288 R C -2.118 173.840 176.300 -0.570 0.000 1.492 288 R CA -1.346 54.349 56.100 -0.675 0.000 1.624 288 R CB 0.525 30.482 30.300 -0.571 0.000 1.307 288 R HN 0.078 nan 8.270 nan 0.000 0.683 289 P HA -0.151 nan 4.420 nan 0.000 0.219 289 P C 0.169 177.521 177.300 0.087 0.000 1.146 289 P CA 1.223 64.146 63.100 -0.296 0.000 0.808 289 P CB 0.258 31.699 31.700 -0.433 0.000 0.779 290 N N -1.389 117.322 118.700 0.019 0.000 2.398 290 N HA 0.014 4.752 4.740 -0.004 0.000 0.188 290 N C 0.165 175.739 175.510 0.108 0.000 1.122 290 N CA 0.033 53.141 53.050 0.097 0.000 0.866 290 N CB -0.059 38.465 38.487 0.063 0.000 0.970 290 N HN 0.246 nan 8.380 nan 0.000 0.462 291 Q N 0.592 120.446 119.800 0.090 0.000 2.375 291 Q HA 0.579 4.917 4.340 -0.004 0.000 0.271 291 Q C -1.585 174.535 176.000 0.200 0.000 1.074 291 Q CA -0.627 55.246 55.803 0.118 0.000 0.808 291 Q CB 2.683 31.457 28.738 0.060 0.000 1.327 291 Q HN 0.045 nan 8.270 nan 0.000 0.441 292 L N 0.748 122.108 121.223 0.228 0.000 2.404 292 L HA 0.607 4.945 4.340 -0.004 0.000 0.272 292 L C -0.949 176.054 176.870 0.222 0.000 0.980 292 L CA -0.159 54.847 54.840 0.278 0.000 0.836 292 L CB 2.175 44.391 42.059 0.262 0.000 1.238 292 L HN 0.593 nan 8.230 nan 0.000 0.408 293 S N 4.275 120.102 115.700 0.213 0.000 2.528 293 S HA 0.518 4.986 4.470 -0.004 0.000 0.277 293 S C -0.859 173.900 174.600 0.264 0.000 1.297 293 S CA -0.160 58.155 58.200 0.192 0.000 1.052 293 S CB 0.110 63.395 63.200 0.142 0.000 0.917 293 S HN 0.445 nan 8.310 nan 0.000 0.492 294 F N 4.101 124.078 119.950 0.046 0.000 2.496 294 F HA 0.468 4.993 4.527 -0.004 0.000 0.341 294 F C -0.653 175.154 175.800 0.011 0.000 1.134 294 F CA -1.176 56.840 58.000 0.027 0.000 0.968 294 F CB 1.459 40.468 39.000 0.016 0.000 1.205 294 F HN 0.633 nan 8.300 nan 0.000 0.436 295 E N 5.484 125.513 120.200 -0.284 0.000 2.256 295 E HA 0.345 4.692 4.350 -0.004 0.000 0.243 295 E C -1.057 175.286 176.600 -0.428 0.000 0.925 295 E CA -0.592 55.620 56.400 -0.313 0.000 0.748 295 E CB 1.834 31.463 29.700 -0.119 0.000 1.206 295 E HN 0.315 nan 8.360 nan 0.000 0.428 296 V N 3.380 122.955 119.914 -0.565 0.000 2.455 296 V HA 0.006 4.124 4.120 -0.004 0.000 0.273 296 V C 0.394 176.362 176.094 -0.211 0.000 1.045 296 V CA -0.420 61.636 62.300 -0.407 0.000 0.976 296 V CB 0.984 32.571 31.823 -0.395 0.000 0.993 296 V HN 0.624 nan 8.190 nan 0.000 0.475 297 Q N 3.996 123.710 119.800 -0.143 0.000 2.263 297 Q HA 0.329 4.667 4.340 -0.004 0.000 0.289 297 Q C 1.116 177.071 176.000 -0.076 0.000 1.061 297 Q CA 1.388 57.136 55.803 -0.091 0.000 0.927 297 Q CB 0.230 28.930 28.738 -0.063 0.000 1.154 297 Q HN 1.126 nan 8.270 nan 0.000 0.378 298 G N 2.826 111.587 108.800 -0.065 0.000 2.176 298 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.253 298 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.253 298 G C -0.222 174.644 174.900 -0.056 0.000 0.979 298 G CA 0.244 45.313 45.100 -0.051 0.000 0.641 298 G HN 0.578 nan 8.290 nan 0.000 0.530 299 Q N -0.386 119.367 119.800 -0.078 0.000 2.458 299 Q HA 0.578 4.916 4.340 -0.004 0.000 0.282 299 Q C -2.664 173.286 176.000 -0.083 0.000 1.106 299 Q CA -1.729 54.027 55.803 -0.079 0.000 0.814 299 Q CB 1.234 29.912 28.738 -0.101 0.000 1.425 299 Q HN 0.158 nan 8.270 nan 0.000 0.437 300 P HA 0.191 nan 4.420 nan 0.000 0.271 300 P C -0.962 176.293 177.300 -0.075 0.000 1.216 300 P CA -0.016 63.051 63.100 -0.056 0.000 0.776 300 P CB 0.449 32.127 31.700 -0.037 0.000 0.881 301 A N 3.351 126.133 122.820 -0.062 0.000 2.466 301 A HA 0.194 4.512 4.320 -0.004 0.000 0.238 301 A C 0.009 177.575 177.584 -0.030 0.000 1.074 301 A CA 0.191 52.191 52.037 -0.063 0.000 0.774 301 A CB -0.062 18.919 19.000 -0.032 0.000 1.015 301 A HN 0.598 nan 8.150 nan 0.000 0.498 302 Q N 0.112 119.912 119.800 -0.001 0.000 2.413 302 Q HA 0.583 4.921 4.340 -0.004 0.000 0.276 302 Q C -1.359 174.702 176.000 0.103 0.000 1.099 302 Q CA -0.796 55.039 55.803 0.054 0.000 0.814 302 Q CB 2.304 31.101 28.738 0.098 0.000 1.379 302 Q HN 0.586 nan 8.270 nan 0.000 0.436 303 I N 2.879 123.502 120.570 0.089 0.000 2.410 303 I HA 0.282 4.450 4.170 -0.004 0.000 0.286 303 I C -0.932 175.270 176.117 0.141 0.000 1.009 303 I CA -0.659 60.711 61.300 0.117 0.000 1.111 303 I CB 1.185 39.242 38.000 0.095 0.000 1.262 303 I HN 0.463 nan 8.210 nan 0.000 0.443 304 L N 6.430 127.765 121.223 0.186 0.000 2.312 304 L HA 0.342 4.680 4.340 -0.004 0.000 0.281 304 L C 0.652 177.683 176.870 0.269 0.000 1.070 304 L CA 0.031 55.041 54.840 0.284 0.000 0.805 304 L CB 0.435 42.657 42.059 0.271 0.000 1.174 304 L HN 0.396 nan 8.230 nan 0.000 0.434 305 E N 2.887 123.273 120.200 0.310 0.000 2.191 305 E HA 0.280 4.628 4.350 -0.004 0.000 0.274 305 E C -0.385 176.257 176.600 0.070 0.000 0.948 305 E CA -0.889 55.607 56.400 0.159 0.000 0.802 305 E CB 1.860 31.637 29.700 0.130 0.000 1.137 305 E HN 0.369 nan 8.360 nan 0.000 0.397 306 R N 1.034 121.578 120.500 0.073 0.000 2.640 306 R HA 0.222 4.560 4.340 -0.004 0.000 0.270 306 R C 0.494 176.790 176.300 -0.005 0.000 1.024 306 R CA 1.179 57.309 56.100 0.050 0.000 1.085 306 R CB 0.050 30.405 30.300 0.091 0.000 0.963 306 R HN 0.737 nan 8.270 nan 0.000 0.426 310 Y N 1.395 121.698 120.300 0.004 0.000 2.546 310 Y HA 0.632 5.180 4.550 -0.003 0.000 0.287 310 Y C 0.889 176.787 175.900 -0.003 0.000 1.158 310 Y CA -1.176 56.924 58.100 0.001 0.000 1.307 310 Y CB -0.461 38.005 38.460 0.010 0.000 1.036 310 Y HN 0.032 nan 8.280 nan 0.000 0.532 311 L N 1.566 122.777 121.223 -0.021 0.000 2.436 311 L HA 0.096 4.433 4.340 -0.004 0.000 0.265 311 L C 1.021 177.924 176.870 0.056 0.000 1.168 311 L CA -0.473 54.396 54.840 0.048 0.000 0.815 311 L CB 0.228 42.262 42.059 -0.043 0.000 1.109 311 L HN 0.285 nan 8.230 nan 0.000 0.462 312 H N 3.394 122.462 119.070 -0.003 0.000 2.897 312 H HA 0.022 4.576 4.556 -0.004 0.000 0.347 312 H C -1.868 173.449 175.328 -0.020 0.000 1.068 312 H CA -1.190 54.850 56.048 -0.013 0.000 1.426 312 H CB 1.575 31.323 29.762 -0.024 0.000 1.410 312 H HN 0.329 nan 8.280 nan 0.000 0.597 313 P HA -0.180 nan 4.420 nan 0.000 0.217 313 P C 1.037 178.393 177.300 0.093 0.000 1.151 313 P CA 1.424 64.479 63.100 -0.075 0.000 0.849 313 P CB 0.349 31.944 31.700 -0.175 0.000 0.787 314 N N -0.860 118.034 118.700 0.324 0.000 2.364 314 N HA -0.087 4.650 4.740 -0.004 0.000 0.183 314 N C 1.442 177.009 175.510 0.095 0.000 1.022 314 N CA 1.293 54.455 53.050 0.187 0.000 0.883 314 N CB -0.724 37.848 38.487 0.142 0.000 0.965 314 N HN 0.120 nan 8.380 nan 0.000 0.438 315 A N -0.435 122.448 122.820 0.105 0.000 2.251 315 A HA 0.220 4.538 4.320 -0.004 0.000 0.209 315 A C 1.928 179.528 177.584 0.028 0.000 1.187 315 A CA 0.177 52.242 52.037 0.045 0.000 0.823 315 A CB -0.040 18.986 19.000 0.043 0.000 0.846 315 A HN 0.170 nan 8.150 nan 0.000 0.486 316 L N -1.625 119.612 121.223 0.024 0.000 2.500 316 L HA 0.163 4.501 4.340 -0.004 0.000 0.219 316 L C 2.095 178.963 176.870 -0.004 0.000 1.057 316 L CA 0.091 54.930 54.840 -0.002 0.000 0.854 316 L CB -0.181 41.866 42.059 -0.021 0.000 1.078 316 L HN 0.343 nan 8.230 nan 0.000 0.480 317 I N 1.028 121.601 120.570 0.004 0.000 2.236 317 I HA -0.339 3.829 4.170 -0.004 0.000 0.249 317 I C 1.503 177.608 176.117 -0.021 0.000 1.102 317 I CA 1.842 63.140 61.300 -0.004 0.000 1.365 317 I CB -0.209 37.799 38.000 0.014 0.000 1.051 317 I HN 0.210 nan 8.210 nan 0.000 0.420 318 D N 0.545 120.937 120.400 -0.014 0.000 2.340 318 D HA -0.001 4.637 4.640 -0.004 0.000 0.220 318 D C 0.100 176.385 176.300 -0.026 0.000 1.039 318 D CA 0.199 54.181 54.000 -0.031 0.000 0.866 318 D CB -0.464 40.327 40.800 -0.014 0.000 0.913 318 D HN 0.377 nan 8.370 nan 0.000 0.523 319 D N 0.410 120.801 120.400 -0.015 0.000 2.493 319 D HA 0.026 4.664 4.640 -0.004 0.000 0.240 319 D C 1.227 177.512 176.300 -0.024 0.000 1.142 319 D CA 0.304 54.300 54.000 -0.007 0.000 0.872 319 D CB 0.916 41.713 40.800 -0.005 0.000 1.173 319 D HN 0.084 nan 8.370 nan 0.000 0.467 320 R N 1.404 121.893 120.500 -0.017 0.000 2.437 320 R HA 0.414 4.752 4.340 -0.004 0.000 0.257 320 R C 0.330 176.605 176.300 -0.043 0.000 0.927 320 R CA -0.108 55.970 56.100 -0.035 0.000 1.078 320 R CB 0.884 31.166 30.300 -0.031 0.000 1.161 320 R HN 0.423 nan 8.270 nan 0.000 0.529 321 I N -1.264 119.289 120.570 -0.028 0.000 2.947 321 I HA 0.321 4.489 4.170 -0.004 0.000 0.301 321 I C -0.768 175.358 176.117 0.014 0.000 1.453 321 I CA -1.143 60.123 61.300 -0.056 0.000 0.984 321 I CB 1.863 39.797 38.000 -0.109 0.000 1.333 321 I HN 0.096 nan 8.210 nan 0.000 0.475 322 G N 2.609 111.438 108.800 0.048 0.000 2.559 322 G HA2 0.391 4.349 3.960 -0.004 0.000 0.235 322 G HA3 0.391 4.349 3.960 -0.004 0.000 0.235 322 G C 0.316 175.350 174.900 0.224 0.000 1.266 322 G CA 0.268 45.466 45.100 0.163 0.000 0.847 322 G HN 0.922 nan 8.290 nan 0.000 0.583 323 G N -0.921 107.938 108.800 0.098 0.000 2.559 323 G HA2 0.510 4.468 3.960 -0.004 0.000 0.235 323 G HA3 0.510 4.468 3.960 -0.004 0.000 0.235 323 G C 1.223 176.133 174.900 0.017 0.000 1.266 323 G CA 0.530 45.661 45.100 0.052 0.000 0.847 323 G HN 2.005 nan 8.290 nan 0.000 0.583 324 G N 0.469 109.263 108.800 -0.010 0.000 2.345 324 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.218 324 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.218 324 G C 0.478 175.305 174.900 -0.123 0.000 1.058 324 G CA 0.298 45.341 45.100 -0.095 0.000 0.632 324 G HN 0.945 nan 8.290 nan 0.000 0.508 325 H N 3.181 122.257 119.070 0.011 0.000 2.819 325 H HA 0.348 4.901 4.556 -0.004 0.000 0.303 325 H C -2.094 173.245 175.328 0.020 0.000 1.058 325 H CA -0.395 55.660 56.048 0.012 0.000 1.471 325 H CB 1.252 31.019 29.762 0.009 0.000 1.480 325 H HN 0.309 nan 8.280 nan 0.000 0.517 326 P HA 0.115 nan 4.420 nan 0.000 0.282 326 P C -0.101 177.261 177.300 0.102 0.000 1.274 326 P CA -0.163 62.987 63.100 0.084 0.000 0.770 326 P CB 1.381 33.108 31.700 0.045 0.000 0.867 327 E N 1.422 121.693 120.200 0.118 0.000 2.292 327 E HA 0.604 4.952 4.350 -0.004 0.000 0.258 327 E C 0.549 177.255 176.600 0.175 0.000 1.115 327 E CA -0.744 55.739 56.400 0.138 0.000 0.929 327 E CB 1.154 30.942 29.700 0.147 0.000 1.161 327 E HN 0.578 nan 8.360 nan 0.000 0.453 328 G N -0.215 108.715 108.800 0.217 0.000 3.086 328 G HA2 0.231 4.189 3.960 -0.004 0.000 0.282 328 G HA3 0.231 4.189 3.960 -0.004 0.000 0.282 328 G C -0.073 175.016 174.900 0.316 0.000 1.343 328 G CA -0.639 44.622 45.100 0.269 0.000 0.895 328 G HN 0.415 nan 8.290 nan 0.000 0.557 329 L N -0.616 120.763 121.223 0.259 0.000 2.127 329 L HA 0.105 4.443 4.340 -0.004 0.000 0.211 329 L C 2.457 179.310 176.870 -0.029 0.000 1.089 329 L CA 1.834 56.744 54.840 0.116 0.000 0.757 329 L CB -0.755 41.303 42.059 -0.001 0.000 0.899 329 L HN 0.490 nan 8.230 nan 0.000 0.434 330 F N -0.099 119.861 119.950 0.017 0.000 2.171 330 F HA -0.193 4.333 4.527 -0.002 0.000 0.300 330 F C 2.371 178.187 175.800 0.027 0.000 1.090 330 F CA 1.394 59.379 58.000 -0.025 0.000 1.293 330 F CB -0.402 38.573 39.000 -0.042 0.000 1.013 330 F HN 0.133 nan 8.300 nan 0.000 0.486 331 E N 0.182 120.501 120.200 0.198 0.000 2.072 331 E HA -0.129 4.218 4.350 -0.004 0.000 0.191 331 E C 2.361 178.987 176.600 0.044 0.000 0.985 331 E CA 1.173 57.638 56.400 0.108 0.000 0.801 331 E CB -0.690 29.069 29.700 0.098 0.000 0.750 331 E HN 0.275 nan 8.360 nan 0.000 0.452 332 A N 0.017 122.802 122.820 -0.059 0.000 1.883 332 A HA -0.204 4.113 4.320 -0.004 0.000 0.217 332 A C 1.910 179.464 177.584 -0.050 0.000 1.186 332 A CA 1.574 53.482 52.037 -0.215 0.000 0.624 332 A CB -1.127 17.459 19.000 -0.690 0.000 0.822 332 A HN 0.378 nan 8.150 nan 0.000 0.444 333 W N -0.388 120.807 121.300 -0.175 0.000 2.363 333 W HA 0.015 4.673 4.660 -0.004 0.000 0.296 333 W C 2.783 179.305 176.519 0.005 0.000 1.212 333 W CA 1.393 58.681 57.345 -0.095 0.000 1.260 333 W CB -0.454 28.926 29.460 -0.133 0.000 1.131 333 W HN 0.406 nan 8.180 nan 0.000 0.530 334 A N 0.359 123.302 122.820 0.205 0.000 1.902 334 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 334 A C 1.938 179.593 177.584 0.119 0.000 1.181 334 A CA 1.910 54.033 52.037 0.144 0.000 0.623 334 A CB -0.875 18.174 19.000 0.081 0.000 0.818 334 A HN 0.265 nan 8.150 nan 0.000 0.443 335 N N -0.163 118.565 118.700 0.047 0.000 2.120 335 N HA -0.143 4.594 4.740 -0.004 0.000 0.188 335 N C 1.603 177.102 175.510 -0.018 0.000 1.024 335 N CA 1.492 54.556 53.050 0.024 0.000 0.852 335 N CB -0.587 37.888 38.487 -0.021 0.000 1.003 335 N HN 0.437 nan 8.380 nan 0.000 0.424 336 L N -0.033 121.105 121.223 -0.142 0.000 1.994 336 L HA -0.118 4.219 4.340 -0.004 0.000 0.208 336 L C 1.953 178.472 176.870 -0.584 0.000 1.071 336 L CA 1.522 56.103 54.840 -0.431 0.000 0.745 336 L CB -0.754 40.948 42.059 -0.595 0.000 0.892 336 L HN 0.068 nan 8.230 nan 0.000 0.431 337 Y N -1.871 118.243 120.300 -0.310 0.000 2.256 337 Y HA -0.315 4.234 4.550 -0.003 0.000 0.288 337 Y C 2.420 178.390 175.900 0.116 0.000 1.155 337 Y CA 2.152 60.232 58.100 -0.035 0.000 1.203 337 Y CB -0.490 38.020 38.460 0.082 0.000 0.980 337 Y HN 0.337 nan 8.280 nan 0.000 0.530 338 Y N 0.707 121.050 120.300 0.072 0.000 2.181 338 Y HA -0.223 4.325 4.550 -0.003 0.000 0.288 338 Y C 2.331 178.199 175.900 -0.054 0.000 1.146 338 Y CA 1.527 59.642 58.100 0.026 0.000 1.164 338 Y CB -0.305 38.149 38.460 -0.011 0.000 0.982 338 Y HN -0.057 nan 8.280 nan 0.000 0.515 339 R N -1.184 119.217 120.500 -0.165 0.000 2.096 339 R HA -0.167 4.171 4.340 -0.004 0.000 0.235 339 R C 2.069 178.191 176.300 -0.297 0.000 1.127 339 R CA 1.487 57.435 56.100 -0.253 0.000 0.968 339 R CB -0.728 29.475 30.300 -0.162 0.000 0.861 339 R HN 0.306 nan 8.270 nan 0.000 0.440 340 F N 1.085 120.854 119.950 -0.302 0.000 2.095 340 F HA -0.180 4.345 4.527 -0.004 0.000 0.298 340 F C 2.677 178.257 175.800 -0.366 0.000 1.104 340 F CA 1.003 58.748 58.000 -0.425 0.000 1.232 340 F CB -1.226 37.571 39.000 -0.339 0.000 0.987 340 F HN 0.054 nan 8.300 nan 0.000 0.475 341 A N 0.232 123.031 122.820 -0.035 0.000 1.908 341 A HA -0.170 4.148 4.320 -0.004 0.000 0.218 341 A C 2.371 179.732 177.584 -0.373 0.000 1.181 341 A CA 1.637 53.512 52.037 -0.269 0.000 0.627 341 A CB -1.175 17.569 19.000 -0.427 0.000 0.818 341 A HN 0.396 nan 8.150 nan 0.000 0.445 342 L N -0.814 120.139 121.223 -0.451 0.000 2.083 342 L HA -0.081 4.257 4.340 -0.004 0.000 0.209 342 L C 2.040 178.735 176.870 -0.292 0.000 1.083 342 L CA 0.438 55.045 54.840 -0.388 0.000 0.752 342 L CB -0.868 40.949 42.059 -0.404 0.000 0.899 342 L HN 0.481 nan 8.230 nan 0.000 0.433 346 A N 0.143 122.908 122.820 -0.092 0.000 1.933 346 A HA -0.044 4.274 4.320 -0.004 0.000 0.218 346 A C 2.063 179.640 177.584 -0.012 0.000 1.175 346 A CA 2.377 54.386 52.037 -0.047 0.000 0.628 346 A CB -0.896 18.076 19.000 -0.046 0.000 0.814 346 A HN 0.363 nan 8.150 nan 0.000 0.444 347 T N 0.067 114.616 114.554 -0.009 0.000 2.867 347 T HA -0.093 4.254 4.350 -0.004 0.000 0.268 347 T C 1.411 176.157 174.700 0.077 0.000 1.057 347 T CA 1.438 63.570 62.100 0.054 0.000 1.136 347 T CB -0.291 68.640 68.868 0.105 0.000 0.874 347 T HN 0.460 nan 8.240 nan 0.000 0.466 348 D N 1.196 121.641 120.400 0.075 0.000 2.120 348 D HA 0.026 4.663 4.640 -0.004 0.000 0.202 348 D C 2.112 178.433 176.300 0.035 0.000 0.972 348 D CA 0.816 54.861 54.000 0.075 0.000 0.837 348 D CB -0.155 40.697 40.800 0.088 0.000 0.989 348 D HN 0.281 nan 8.370 nan 0.000 0.469 349 R N 0.455 120.965 120.500 0.016 0.000 2.323 349 R HA 0.096 4.434 4.340 -0.004 0.000 0.198 349 R C 0.300 176.605 176.300 0.009 0.000 0.988 349 R CA 0.115 56.219 56.100 0.007 0.000 1.041 349 R CB 0.075 30.372 30.300 -0.005 0.000 0.926 349 R HN -0.107 nan 8.270 nan 0.000 0.476 350 S N 1.174 116.884 115.700 0.016 0.000 3.581 350 S HA -0.147 4.321 4.470 -0.004 0.000 0.354 350 S C -0.119 174.487 174.600 0.010 0.000 1.059 350 S CA 1.047 59.257 58.200 0.016 0.000 1.060 350 S CB -1.009 62.199 63.200 0.014 0.000 0.908 350 S HN 0.463 nan 8.310 nan 0.000 0.475 351 D N 1.813 122.217 120.400 0.006 0.000 2.517 351 D HA 0.247 4.884 4.640 -0.004 0.000 0.220 351 D C 1.569 177.873 176.300 0.006 0.000 1.158 351 D CA 0.557 54.558 54.000 0.002 0.000 0.992 351 D CB 0.412 41.209 40.800 -0.005 0.000 1.058 351 D HN 0.514 nan 8.370 nan 0.000 0.516 352 T N 0.880 115.439 114.554 0.009 0.000 2.653 352 T HA -0.323 4.025 4.350 -0.004 0.000 0.268 352 T C 1.682 176.390 174.700 0.013 0.000 1.035 352 T CA 1.388 63.496 62.100 0.013 0.000 1.154 352 T CB -0.205 68.669 68.868 0.009 0.000 0.862 352 T HN 0.358 nan 8.240 nan 0.000 0.441 353 Q N 1.019 120.824 119.800 0.009 0.000 2.061 353 Q HA 0.026 4.364 4.340 -0.004 0.000 0.204 353 Q C 2.847 178.853 176.000 0.009 0.000 0.984 353 Q CA 1.660 57.468 55.803 0.009 0.000 0.846 353 Q CB -0.537 28.205 28.738 0.006 0.000 0.902 353 Q HN 0.778 nan 8.270 nan 0.000 0.421 354 A N 0.369 123.191 122.820 0.003 0.000 1.969 354 A HA -0.151 4.167 4.320 -0.004 0.000 0.218 354 A C 1.962 179.547 177.584 0.002 0.000 1.169 354 A CA 0.980 53.015 52.037 -0.003 0.000 0.635 354 A CB -0.443 18.546 19.000 -0.017 0.000 0.810 354 A HN 0.351 nan 8.150 nan 0.000 0.445 355 L N -0.240 120.991 121.223 0.013 0.000 2.109 355 L HA -0.018 4.319 4.340 -0.004 0.000 0.207 355 L C 2.372 179.280 176.870 0.064 0.000 1.086 355 L CA 2.316 57.178 54.840 0.038 0.000 0.760 355 L CB -0.519 41.569 42.059 0.049 0.000 0.910 355 L HN 0.257 nan 8.230 nan 0.000 0.437 356 S N -0.321 115.406 115.700 0.045 0.000 2.423 356 S HA -0.008 4.459 4.470 -0.004 0.000 0.231 356 S C 1.900 176.525 174.600 0.041 0.000 1.014 356 S CA 0.855 59.081 58.200 0.044 0.000 0.965 356 S CB -0.348 62.868 63.200 0.027 0.000 0.785 356 S HN 0.605 nan 8.310 nan 0.000 0.495 357 A N 0.778 123.619 122.820 0.034 0.000 2.208 357 A HA 0.294 4.612 4.320 -0.004 0.000 0.209 357 A C 0.684 178.292 177.584 0.040 0.000 1.161 357 A CA 0.129 52.184 52.037 0.030 0.000 0.782 357 A CB 0.064 19.076 19.000 0.020 0.000 0.816 357 A HN 0.259 nan 8.150 nan 0.000 0.477 358 V N 1.088 121.039 119.914 0.061 0.000 2.370 358 V HA 0.323 4.441 4.120 -0.004 0.000 0.279 358 V C 0.311 176.509 176.094 0.174 0.000 1.029 358 V CA -0.651 61.702 62.300 0.088 0.000 0.870 358 V CB 1.094 32.948 31.823 0.052 0.000 0.984 358 V HN 0.456 nan 8.190 nan 0.000 0.451 359 R N 4.816 125.399 120.500 0.139 0.000 2.294 359 R HA 0.593 4.931 4.340 -0.004 0.000 0.319 359 R C -1.416 175.016 176.300 0.219 0.000 0.984 359 R CA -0.391 55.788 56.100 0.132 0.000 0.861 359 R CB 1.218 31.547 30.300 0.050 0.000 1.104 359 R HN 0.827 nan 8.270 nan 0.000 0.451 360 Y N 1.083 121.425 120.300 0.070 0.000 2.609 360 Y HA 0.533 5.081 4.550 -0.004 0.000 0.336 360 Y C -2.839 173.157 175.900 0.161 0.000 1.129 360 Y CA -2.864 55.279 58.100 0.071 0.000 1.040 360 Y CB 1.121 39.614 38.460 0.054 0.000 1.310 360 Y HN 0.472 nan 8.280 nan 0.000 0.460 361 P HA 0.306 nan 4.420 nan 0.000 0.271 361 P C -0.042 177.273 177.300 0.025 0.000 1.380 361 P CA 0.416 63.473 63.100 -0.071 0.000 0.992 361 P CB 0.777 32.355 31.700 -0.202 0.000 1.230 362 G N 1.585 110.217 108.800 -0.280 0.000 2.857 362 G HA2 0.198 4.156 3.960 -0.004 0.000 0.217 362 G HA3 0.198 4.156 3.960 -0.004 0.000 0.217 362 G C 0.768 175.632 174.900 -0.060 0.000 1.357 362 G CA -0.549 44.430 45.100 -0.201 0.000 1.033 362 G HN 0.365 nan 8.290 nan 0.000 0.571 363 I N 0.235 120.789 120.570 -0.027 0.000 2.208 363 I HA -0.120 4.048 4.170 -0.004 0.000 0.245 363 I C 1.999 178.120 176.117 0.006 0.000 1.097 363 I CA 1.761 63.050 61.300 -0.018 0.000 1.363 363 I CB -0.218 37.754 38.000 -0.046 0.000 1.051 363 I HN 0.357 nan 8.210 nan 0.000 0.413 364 D N 0.892 121.298 120.400 0.011 0.000 2.117 364 D HA -0.149 4.489 4.640 -0.004 0.000 0.197 364 D C 2.237 178.587 176.300 0.082 0.000 0.987 364 D CA 1.620 55.651 54.000 0.050 0.000 0.829 364 D CB -0.395 40.436 40.800 0.050 0.000 0.961 364 D HN 0.496 nan 8.370 nan 0.000 0.460 365 A N 1.016 123.880 122.820 0.073 0.000 1.933 365 A HA -0.046 4.271 4.320 -0.004 0.000 0.218 365 A C 2.374 180.074 177.584 0.193 0.000 1.175 365 A CA 2.099 54.220 52.037 0.139 0.000 0.628 365 A CB -1.022 18.028 19.000 0.083 0.000 0.814 365 A HN 0.309 nan 8.150 nan 0.000 0.444 366 G N -0.538 108.339 108.800 0.128 0.000 2.404 366 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.215 366 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.215 366 G C 1.519 176.498 174.900 0.133 0.000 1.174 366 G CA 1.181 46.351 45.100 0.117 0.000 0.780 366 G HN 0.302 nan 8.290 nan 0.000 0.537 367 V N 0.730 120.707 119.914 0.105 0.000 2.287 367 V HA -0.172 3.946 4.120 -0.004 0.000 0.248 367 V C 2.726 178.908 176.094 0.147 0.000 1.053 367 V CA 2.316 64.679 62.300 0.104 0.000 1.027 367 V CB -0.416 31.455 31.823 0.080 0.000 0.646 367 V HN 0.334 nan 8.190 nan 0.000 0.447 368 E N 0.541 120.849 120.200 0.179 0.000 2.153 368 E HA -0.106 4.241 4.350 -0.004 0.000 0.194 368 E C 2.207 178.987 176.600 0.300 0.000 0.988 368 E CA 1.246 57.796 56.400 0.250 0.000 0.811 368 E CB -0.765 29.081 29.700 0.244 0.000 0.746 368 E HN 0.545 nan 8.360 nan 0.000 0.466 369 G N -0.364 108.600 108.800 0.273 0.000 2.402 369 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.216 369 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.216 369 G C 1.693 176.793 174.900 0.333 0.000 1.162 369 G CA 0.927 46.220 45.100 0.321 0.000 0.777 369 G HN 0.245 nan 8.290 nan 0.000 0.539 370 V N 0.566 120.630 119.914 0.250 0.000 2.427 370 V HA -0.102 4.015 4.120 -0.004 0.000 0.248 370 V C 2.741 178.946 176.094 0.184 0.000 1.051 370 V CA 2.007 64.431 62.300 0.207 0.000 1.048 370 V CB -0.418 31.493 31.823 0.147 0.000 0.666 370 V HN 0.404 nan 8.190 nan 0.000 0.456 371 R N -1.171 119.432 120.500 0.171 0.000 2.075 371 R HA -0.232 4.106 4.340 -0.004 0.000 0.232 371 R C 2.159 178.549 176.300 0.149 0.000 1.126 371 R CA 2.061 58.208 56.100 0.078 0.000 0.963 371 R CB -0.413 29.871 30.300 -0.027 0.000 0.858 371 R HN 0.597 nan 8.270 nan 0.000 0.435 372 W N 0.567 121.967 121.300 0.167 0.000 2.335 372 W HA -0.207 4.451 4.660 -0.003 0.000 0.311 372 W C 1.759 178.373 176.519 0.159 0.000 1.213 372 W CA 1.647 59.154 57.345 0.271 0.000 1.274 372 W CB -0.405 29.224 29.460 0.281 0.000 1.148 372 W HN -0.117 nan 8.180 nan 0.000 0.498 373 V N 0.537 120.618 119.914 0.279 0.000 2.343 373 V HA -0.334 3.784 4.120 -0.004 0.000 0.247 373 V C 2.175 178.230 176.094 -0.065 0.000 1.051 373 V CA 2.426 64.758 62.300 0.053 0.000 1.036 373 V CB -1.082 30.854 31.823 0.188 0.000 0.654 373 V HN 0.284 nan 8.190 nan 0.000 0.451 374 E N -0.071 120.127 120.200 -0.004 0.000 2.051 374 E HA -0.225 4.122 4.350 -0.004 0.000 0.192 374 E C 2.514 179.062 176.600 -0.086 0.000 0.991 374 E CA 1.122 57.500 56.400 -0.037 0.000 0.799 374 E CB -0.002 29.689 29.700 -0.014 0.000 0.748 374 E HN 0.375 nan 8.360 nan 0.000 0.449 375 R N 0.077 120.513 120.500 -0.106 0.000 2.081 375 R HA -0.107 4.230 4.340 -0.004 0.000 0.235 375 R C 2.494 178.695 176.300 -0.165 0.000 1.131 375 R CA 1.173 57.208 56.100 -0.109 0.000 0.960 375 R CB -1.140 29.124 30.300 -0.060 0.000 0.856 375 R HN 0.372 nan 8.270 nan 0.000 0.436 376 C N 0.224 119.340 119.300 -0.307 0.000 2.429 376 C HA -0.051 4.407 4.460 -0.004 0.000 0.277 376 C C 2.899 177.760 174.990 -0.214 0.000 1.262 376 C CA 0.531 59.333 59.018 -0.360 0.000 1.733 376 C CB -0.767 26.591 27.740 -0.637 0.000 2.010 376 C HN 0.217 nan 8.230 nan 0.000 0.483 377 V N 0.641 120.454 119.914 -0.168 0.000 2.427 377 V HA -0.171 3.947 4.120 -0.004 0.000 0.248 377 V C 2.311 178.350 176.094 -0.092 0.000 1.051 377 V CA 1.784 64.015 62.300 -0.114 0.000 1.048 377 V CB -0.704 31.064 31.823 -0.090 0.000 0.666 377 V HN 0.515 nan 8.190 nan 0.000 0.456 378 L N 0.241 121.413 121.223 -0.086 0.000 2.017 378 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 378 L C 2.655 179.488 176.870 -0.061 0.000 1.073 378 L CA 2.511 57.314 54.840 -0.063 0.000 0.745 378 L CB -0.809 41.220 42.059 -0.051 0.000 0.894 378 L HN 0.345 nan 8.230 nan 0.000 0.432 379 S N -0.784 114.871 115.700 -0.075 0.000 2.356 379 S HA -0.166 4.302 4.470 -0.004 0.000 0.223 379 S C 2.162 176.710 174.600 -0.086 0.000 1.032 379 S CA 1.279 59.432 58.200 -0.078 0.000 1.005 379 S CB -0.550 62.590 63.200 -0.100 0.000 0.867 379 S HN 0.637 nan 8.310 nan 0.000 0.449 380 A N 1.236 123.999 122.820 -0.095 0.000 1.933 380 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 380 A C 1.856 179.397 177.584 -0.071 0.000 1.175 380 A CA 1.821 53.807 52.037 -0.085 0.000 0.628 380 A CB -0.808 18.139 19.000 -0.089 0.000 0.814 380 A HN 0.579 nan 8.150 nan 0.000 0.444 381 D N 0.033 120.393 120.400 -0.067 0.000 2.312 381 D HA -0.041 4.596 4.640 -0.004 0.000 0.211 381 D C 0.415 176.686 176.300 -0.048 0.000 0.964 381 D CA 0.589 54.555 54.000 -0.056 0.000 0.877 381 D CB -0.170 40.598 40.800 -0.053 0.000 0.924 381 D HN 0.397 nan 8.370 nan 0.000 0.515 382 N N 1.079 119.749 118.700 -0.049 0.000 2.458 382 N HA -0.011 4.726 4.740 -0.004 0.000 0.274 382 N C -0.549 174.933 175.510 -0.047 0.000 1.242 382 N CA -0.012 53.013 53.050 -0.041 0.000 0.904 382 N CB 1.038 39.507 38.487 -0.031 0.000 1.206 382 N HN -0.079 nan 8.380 nan 0.000 0.510 383 D N 0.460 120.827 120.400 -0.054 0.000 2.800 383 D HA -0.185 4.453 4.640 -0.004 0.000 0.232 383 D C -0.744 175.507 176.300 -0.081 0.000 1.137 383 D CA 0.857 54.822 54.000 -0.059 0.000 0.718 383 D CB -1.484 39.288 40.800 -0.047 0.000 1.084 383 D HN 0.184 nan 8.370 nan 0.000 0.432 384 S N -1.815 113.826 115.700 -0.098 0.000 3.812 384 S HA -0.253 4.215 4.470 -0.004 0.000 0.341 384 S C 0.763 175.244 174.600 -0.198 0.000 1.057 384 S CA 0.625 58.734 58.200 -0.150 0.000 1.015 384 S CB -2.170 60.934 63.200 -0.161 0.000 0.893 384 S HN 0.808 nan 8.310 nan 0.000 0.476 385 I N -2.394 118.101 120.570 -0.124 0.000 2.945 385 I HA 0.532 4.700 4.170 -0.004 0.000 0.292 385 I C 0.850 176.924 176.117 -0.071 0.000 1.093 385 I CA -0.917 60.334 61.300 -0.082 0.000 1.336 385 I CB 0.486 38.488 38.000 0.003 0.000 1.435 385 I HN 0.208 nan 8.210 nan 0.000 0.593 386 W N 3.537 124.832 121.300 -0.008 0.000 2.218 386 W HA 0.500 5.157 4.660 -0.004 0.000 0.326 386 W C -0.250 176.268 176.519 -0.002 0.000 1.276 386 W CA -0.387 56.956 57.345 -0.003 0.000 1.210 386 W CB 1.186 30.648 29.460 0.002 0.000 1.143 386 W HN 0.457 nan 8.180 nan 0.000 0.563 387 V N 0.615 120.700 119.914 0.285 0.000 2.686 387 V HA 0.834 4.952 4.120 -0.004 0.000 0.306 387 V C -0.013 176.185 176.094 0.173 0.000 1.065 387 V CA -1.687 60.711 62.300 0.163 0.000 0.894 387 V CB 0.688 32.559 31.823 0.080 0.000 1.004 387 V HN 0.743 nan 8.190 nan 0.000 0.424 388 A N 3.843 126.737 122.820 0.124 0.000 2.483 388 A HA 0.498 4.816 4.320 -0.004 0.000 0.238 388 A C -0.340 177.336 177.584 0.153 0.000 1.070 388 A CA 0.116 52.228 52.037 0.124 0.000 0.770 388 A CB -0.019 19.027 19.000 0.077 0.000 1.008 388 A HN 1.257 nan 8.150 nan 0.000 0.497 389 Y N 0.000 120.341 120.300 0.069 0.000 2.660 389 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 389 Y CA 0.000 58.149 58.100 0.082 0.000 1.940 389 Y CB 0.000 38.525 38.460 0.108 0.000 1.050 389 Y HN 0.000 nan 8.280 nan 0.000 0.758