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 3m6n_1_C DATA FIRST_RESID 14 DATA SEQUENCE STLRIIEEPQ RDVYWIHMHA DLAXXPGRAC FSTRLVDDIT GYQTNLGQRL DATA SEQUENCE NTAGVLAPHV VLASDSDVFN LGGDLALFCQ LIREGDRARL LDYAQRCVRG DATA SEQUENCE VHAFHVGLGA RAHSIALVQG NALGGGFEAA LSCHTIIAEE GVMMGLPEVL DATA SEQUENCE FDLFPXMGAY SFMCQRISAH LAQKIMLEGN LYSAEQLLGM GLVDRVVPRG DATA SEQUENCE QGVAAVEQVI RESKRTPHAW AAMQQVREMT TAVPLEEMMR ITEIWVDTAM DATA SEQUENCE QLGEKSLRTM DRLVRAQ 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.604 174.600 0.006 0.000 1.055 14 S CA 0.000 58.206 58.200 0.010 0.000 1.107 14 S CB 0.000 63.209 63.200 0.014 0.000 0.593 15 T N 0.837 115.393 114.554 0.004 0.000 3.100 15 T HA 0.444 4.794 4.350 -0.000 0.000 0.253 15 T C 0.420 175.101 174.700 -0.031 0.000 1.118 15 T CA 0.017 62.114 62.100 -0.007 0.000 1.058 15 T CB -0.212 68.654 68.868 -0.004 0.000 0.953 15 T HN 0.358 nan 8.240 nan 0.000 0.515 16 L N 0.853 122.061 121.223 -0.027 0.000 2.362 16 L HA 0.591 4.931 4.340 -0.000 0.000 0.271 16 L C -0.047 176.813 176.870 -0.016 0.000 1.002 16 L CA -1.275 53.544 54.840 -0.036 0.000 0.818 16 L CB 2.402 44.418 42.059 -0.071 0.000 1.298 16 L HN -0.034 nan 8.230 nan 0.000 0.420 17 R N 3.313 123.831 120.500 0.030 0.000 2.272 17 R HA 0.476 4.816 4.340 -0.000 0.000 0.323 17 R C -1.095 175.284 176.300 0.131 0.000 1.002 17 R CA -0.605 55.526 56.100 0.051 0.000 0.900 17 R CB 0.596 30.907 30.300 0.019 0.000 1.151 17 R HN 0.440 nan 8.270 nan 0.000 0.507 18 I N 6.398 126.985 120.570 0.029 0.000 2.353 18 I HA 0.297 4.467 4.170 -0.000 0.000 0.293 18 I C 0.273 176.465 176.117 0.125 0.000 0.992 18 I CA -0.740 60.567 61.300 0.012 0.000 1.268 18 I CB 1.459 39.319 38.000 -0.232 0.000 1.387 18 I HN 0.607 nan 8.210 nan 0.000 0.478 19 I N 5.958 126.672 120.570 0.241 0.000 2.411 19 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 19 I C 0.081 176.399 176.117 0.336 0.000 1.012 19 I CA -0.489 60.950 61.300 0.232 0.000 1.119 19 I CB 1.294 39.386 38.000 0.154 0.000 1.261 19 I HN 0.497 nan 8.210 nan 0.000 0.448 20 E N 6.314 126.676 120.200 0.269 0.000 2.175 20 E HA 0.331 4.681 4.350 -0.000 0.000 0.278 20 E C -0.728 175.921 176.600 0.083 0.000 0.969 20 E CA -0.503 56.066 56.400 0.282 0.000 0.796 20 E CB 1.649 31.608 29.700 0.432 0.000 1.104 20 E HN 0.503 nan 8.360 nan 0.000 0.395 21 E N 3.823 123.931 120.200 -0.153 0.000 3.303 21 E HA 0.123 4.473 4.350 -0.000 0.000 0.215 21 E C -1.962 174.492 176.600 -0.243 0.000 1.181 21 E CA -1.607 54.715 56.400 -0.129 0.000 0.998 21 E CB 0.942 30.616 29.700 -0.044 0.000 1.312 21 E HN 0.320 nan 8.360 nan 0.000 0.412 22 P HA -0.197 nan 4.420 nan 0.000 0.223 22 P C 0.914 178.209 177.300 -0.008 0.000 1.144 22 P CA 1.011 64.112 63.100 0.001 0.000 0.783 22 P CB 0.456 32.223 31.700 0.112 0.000 0.771 23 Q N 0.591 120.378 119.800 -0.022 0.000 2.096 23 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 23 Q C 1.993 177.980 176.000 -0.022 0.000 0.982 23 Q CA 1.750 57.547 55.803 -0.011 0.000 0.850 23 Q CB -0.631 28.101 28.738 -0.010 0.000 0.901 23 Q HN 0.487 nan 8.270 nan 0.000 0.422 24 R N -1.020 119.449 120.500 -0.052 0.000 2.565 24 R HA 0.221 4.561 4.340 -0.000 0.000 0.347 24 R C -0.712 175.545 176.300 -0.071 0.000 1.010 24 R CA -0.096 55.973 56.100 -0.051 0.000 1.126 24 R CB 0.196 30.464 30.300 -0.054 0.000 1.331 24 R HN -0.158 nan 8.270 nan 0.000 0.552 25 D N 0.975 121.304 120.400 -0.118 0.000 2.697 25 D HA -0.116 4.524 4.640 -0.000 0.000 0.238 25 D C -0.945 175.208 176.300 -0.246 0.000 1.152 25 D CA 0.847 54.771 54.000 -0.126 0.000 0.666 25 D CB -0.714 40.155 40.800 0.115 0.000 1.037 25 D HN 0.136 nan 8.370 nan 0.000 0.423 26 V N 1.144 120.742 119.914 -0.526 0.000 2.495 26 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 26 V C -0.252 175.458 176.094 -0.640 0.000 1.031 26 V CA -0.648 61.404 62.300 -0.414 0.000 0.871 26 V CB 1.743 33.419 31.823 -0.245 0.000 0.988 26 V HN 0.064 nan 8.190 nan 0.000 0.432 27 Y N 2.407 122.643 120.300 -0.106 0.000 2.346 27 Y HA 0.529 5.079 4.550 -0.000 0.000 0.332 27 Y C -0.806 175.049 175.900 -0.075 0.000 0.985 27 Y CA -0.754 57.378 58.100 0.054 0.000 1.112 27 Y CB 1.514 40.077 38.460 0.172 0.000 1.170 27 Y HN 0.607 nan 8.280 nan 0.000 0.447 28 W N 4.735 126.120 121.300 0.142 0.000 2.391 28 W HA 0.685 5.345 4.660 -0.000 0.000 0.311 28 W C -0.741 175.702 176.519 -0.127 0.000 1.087 28 W CA -0.718 56.600 57.345 -0.044 0.000 1.209 28 W CB 0.881 30.291 29.460 -0.084 0.000 1.273 28 W HN 0.301 nan 8.180 nan 0.000 0.482 29 I N 4.133 124.696 120.570 -0.012 0.000 2.359 29 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 29 I C -0.652 175.366 176.117 -0.166 0.000 1.018 29 I CA -0.972 60.294 61.300 -0.058 0.000 1.173 29 I CB 0.523 38.572 38.000 0.082 0.000 1.326 29 I HN 0.372 nan 8.210 nan 0.000 0.462 30 H N 6.360 125.458 119.070 0.046 0.000 2.640 30 H HA 0.429 4.985 4.556 -0.000 0.000 0.297 30 H C -0.118 175.165 175.328 -0.075 0.000 1.073 30 H CA -0.433 55.622 56.048 0.013 0.000 1.305 30 H CB 0.882 30.658 29.762 0.024 0.000 1.404 30 H HN 0.450 nan 8.280 nan 0.000 0.459 31 M N 1.985 121.535 119.600 -0.083 0.000 2.241 31 M HA 0.114 4.593 4.480 -0.000 0.000 0.335 31 M C 0.201 176.343 176.300 -0.263 0.000 1.122 31 M CA 0.229 55.314 55.300 -0.358 0.000 1.164 31 M CB 0.288 32.418 32.600 -0.783 0.000 1.459 31 M HN 0.928 nan 8.290 nan 0.000 0.461 32 H N -1.068 117.963 119.070 -0.064 0.000 2.931 32 H HA -0.133 4.423 4.556 -0.000 0.000 0.290 32 H C 0.773 176.082 175.328 -0.033 0.000 1.264 32 H CA 0.232 56.244 56.048 -0.060 0.000 1.140 32 H CB -1.767 27.944 29.762 -0.085 0.000 1.343 32 H HN 0.831 nan 8.280 nan 0.000 0.403 33 A N 0.655 123.499 122.820 0.039 0.000 2.066 33 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 33 A C 2.193 179.789 177.584 0.020 0.000 1.157 33 A CA 1.413 53.464 52.037 0.023 0.000 0.670 33 A CB -0.062 18.941 19.000 0.006 0.000 0.804 33 A HN 0.663 nan 8.150 nan 0.000 0.453 34 D N 0.231 120.647 120.400 0.028 0.000 2.277 34 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 34 D C 1.643 177.956 176.300 0.023 0.000 0.962 34 D CA 0.560 54.573 54.000 0.023 0.000 0.865 34 D CB -0.469 40.346 40.800 0.025 0.000 0.939 34 D HN 0.491 nan 8.370 nan 0.000 0.510 35 L N 0.539 121.783 121.223 0.034 0.000 2.270 35 L HA 0.175 4.515 4.340 -0.000 0.000 0.210 35 L C 1.818 178.689 176.870 0.002 0.000 1.104 35 L CA 0.145 54.994 54.840 0.016 0.000 0.804 35 L CB -0.581 41.485 42.059 0.011 0.000 0.937 35 L HN -0.027 nan 8.230 nan 0.000 0.450 40 G N 0.930 109.717 108.800 -0.022 0.000 2.393 40 G HA2 0.466 4.426 3.960 -0.000 0.000 0.264 40 G HA3 0.466 4.426 3.960 -0.000 0.000 0.264 40 G C -1.766 173.109 174.900 -0.040 0.000 1.221 40 G CA -0.836 44.250 45.100 -0.023 0.000 0.912 40 G HN 0.667 nan 8.290 nan 0.000 0.483 41 R N 0.411 120.888 120.500 -0.038 0.000 2.265 41 R HA 0.608 4.947 4.340 -0.000 0.000 0.319 41 R C 0.224 176.476 176.300 -0.081 0.000 1.006 41 R CA 0.000 56.066 56.100 -0.057 0.000 0.880 41 R CB 1.189 31.465 30.300 -0.040 0.000 1.077 41 R HN 0.746 nan 8.270 nan 0.000 0.454 42 A N 5.462 128.171 122.820 -0.185 0.000 3.026 42 A HA 0.206 4.526 4.320 -0.000 0.000 0.272 42 A C 0.089 177.555 177.584 -0.197 0.000 1.782 42 A CA -0.525 51.255 52.037 -0.427 0.000 1.451 42 A CB -1.180 17.341 19.000 -0.798 0.000 1.081 42 A HN 0.862 nan 8.150 nan 0.000 0.611 43 C N -1.931 117.364 119.300 -0.007 0.000 3.119 43 C HA 0.833 5.293 4.460 -0.000 0.000 0.359 43 C C -0.032 174.954 174.990 -0.007 0.000 1.486 43 C CA -1.261 57.757 59.018 0.001 0.000 1.556 43 C CB 0.149 27.912 27.740 0.038 0.000 2.063 43 C HN 0.500 nan 8.230 nan 0.000 0.454 44 F N 3.138 123.182 119.950 0.156 0.000 2.652 44 F HA 0.316 4.843 4.527 -0.000 0.000 0.352 44 F C 1.590 177.507 175.800 0.194 0.000 1.259 44 F CA 0.164 58.253 58.000 0.149 0.000 1.249 44 F CB -0.541 38.554 39.000 0.158 0.000 1.628 44 F HN 0.754 nan 8.300 nan 0.000 0.654 45 S N -0.783 115.073 115.700 0.259 0.000 2.576 45 S HA -0.036 4.434 4.470 -0.000 0.000 0.272 45 S C 1.628 176.399 174.600 0.284 0.000 1.352 45 S CA -0.105 58.220 58.200 0.209 0.000 1.021 45 S CB 1.153 64.421 63.200 0.113 0.000 0.887 45 S HN 0.536 nan 8.310 nan 0.000 0.542 46 T N 1.044 115.762 114.554 0.273 0.000 2.759 46 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 46 T C 1.919 176.717 174.700 0.163 0.000 1.042 46 T CA 1.745 64.010 62.100 0.275 0.000 1.140 46 T CB -0.444 68.562 68.868 0.230 0.000 0.864 46 T HN 0.674 nan 8.240 nan 0.000 0.455 47 R N -0.003 120.572 120.500 0.125 0.000 2.075 47 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 47 R C 2.424 178.776 176.300 0.087 0.000 1.126 47 R CA 1.383 57.536 56.100 0.088 0.000 0.963 47 R CB -0.693 29.647 30.300 0.067 0.000 0.858 47 R HN 0.320 nan 8.270 nan 0.000 0.435 48 L N 1.094 122.380 121.223 0.105 0.000 2.046 48 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 48 L C 2.115 179.068 176.870 0.139 0.000 1.077 48 L CA 1.575 56.475 54.840 0.099 0.000 0.747 48 L CB -0.345 41.767 42.059 0.089 0.000 0.896 48 L HN -0.095 nan 8.230 nan 0.000 0.432 49 V N -0.059 119.953 119.914 0.163 0.000 2.343 49 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 49 V C 2.307 178.422 176.094 0.036 0.000 1.051 49 V CA 1.961 64.306 62.300 0.076 0.000 1.036 49 V CB -0.874 30.925 31.823 -0.040 0.000 0.654 49 V HN 0.446 nan 8.190 nan 0.000 0.451 50 D N -0.004 120.425 120.400 0.049 0.000 2.117 50 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 50 D C 1.943 178.271 176.300 0.045 0.000 0.987 50 D CA 1.360 55.382 54.000 0.038 0.000 0.829 50 D CB -0.361 40.468 40.800 0.048 0.000 0.961 50 D HN 0.405 nan 8.370 nan 0.000 0.460 51 D N 0.183 120.618 120.400 0.058 0.000 2.117 51 D HA -0.074 4.565 4.640 -0.000 0.000 0.197 51 D C 2.304 178.655 176.300 0.086 0.000 0.987 51 D CA 0.417 54.454 54.000 0.062 0.000 0.829 51 D CB -0.195 40.631 40.800 0.044 0.000 0.961 51 D HN 0.274 nan 8.370 nan 0.000 0.460 52 I N 0.995 121.618 120.570 0.088 0.000 2.163 52 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 52 I C 2.550 178.702 176.117 0.058 0.000 1.081 52 I CA 1.578 62.946 61.300 0.114 0.000 1.353 52 I CB -0.588 37.503 38.000 0.151 0.000 1.054 52 I HN 0.095 nan 8.210 nan 0.000 0.407 53 T N -1.110 113.447 114.554 0.005 0.000 2.788 53 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 53 T C 2.001 176.686 174.700 -0.024 0.000 1.044 53 T CA 1.158 63.230 62.100 -0.046 0.000 1.139 53 T CB -1.193 67.644 68.868 -0.053 0.000 0.867 53 T HN 0.432 nan 8.240 nan 0.000 0.454 54 G N -0.084 108.729 108.800 0.021 0.000 2.418 54 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 54 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 54 G C 1.388 176.316 174.900 0.048 0.000 1.158 54 G CA 0.798 45.916 45.100 0.030 0.000 0.771 54 G HN 0.567 nan 8.290 nan 0.000 0.545 55 Y N 1.156 121.434 120.300 -0.036 0.000 2.200 55 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 55 Y C 3.043 178.896 175.900 -0.078 0.000 1.137 55 Y CA 1.930 60.007 58.100 -0.038 0.000 1.163 55 Y CB -0.253 38.203 38.460 -0.007 0.000 0.988 55 Y HN 0.288 nan 8.280 nan 0.000 0.518 56 Q N -0.727 118.997 119.800 -0.126 0.000 2.045 56 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 56 Q C 2.129 177.972 176.000 -0.262 0.000 0.991 56 Q CA 2.593 58.240 55.803 -0.259 0.000 0.851 56 Q CB -0.414 28.164 28.738 -0.267 0.000 0.911 56 Q HN 0.425 nan 8.270 nan 0.000 0.418 57 T N 0.941 115.388 114.554 -0.177 0.000 2.708 57 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 57 T C 1.550 176.151 174.700 -0.165 0.000 1.037 57 T CA 1.366 63.381 62.100 -0.142 0.000 1.146 57 T CB -0.397 68.418 68.868 -0.089 0.000 0.865 57 T HN 0.375 nan 8.240 nan 0.000 0.435 58 N N 0.802 119.391 118.700 -0.184 0.000 2.058 58 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 58 N C 2.069 177.411 175.510 -0.279 0.000 1.037 58 N CA 1.206 54.144 53.050 -0.187 0.000 0.848 58 N CB -0.221 38.181 38.487 -0.140 0.000 1.021 58 N HN 0.195 nan 8.380 nan 0.000 0.422 59 L N 1.454 122.386 121.223 -0.486 0.000 2.017 59 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 59 L C 2.385 179.034 176.870 -0.368 0.000 1.073 59 L CA 2.200 56.702 54.840 -0.563 0.000 0.745 59 L CB -1.294 40.225 42.059 -0.900 0.000 0.894 59 L HN 0.232 nan 8.230 nan 0.000 0.432 60 G N -1.417 107.204 108.800 -0.298 0.000 2.476 60 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.218 60 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.218 60 G C 1.472 176.286 174.900 -0.143 0.000 1.164 60 G CA 0.944 45.929 45.100 -0.193 0.000 0.768 60 G HN 0.571 nan 8.290 nan 0.000 0.560 61 Q N -0.327 119.391 119.800 -0.136 0.000 2.079 61 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 61 Q C 2.862 178.809 176.000 -0.089 0.000 0.974 61 Q CA 0.893 56.639 55.803 -0.095 0.000 0.840 61 Q CB -0.139 28.550 28.738 -0.082 0.000 0.898 61 Q HN 0.411 nan 8.270 nan 0.000 0.430 62 R N 0.365 120.794 120.500 -0.117 0.000 2.083 62 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 62 R C 2.366 178.617 176.300 -0.080 0.000 1.137 62 R CA 1.237 57.279 56.100 -0.096 0.000 0.951 62 R CB -0.408 29.817 30.300 -0.125 0.000 0.851 62 R HN 0.249 nan 8.270 nan 0.000 0.434 63 L N 0.762 121.916 121.223 -0.115 0.000 2.017 63 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 63 L C 2.014 178.862 176.870 -0.038 0.000 1.073 63 L CA 1.152 55.947 54.840 -0.074 0.000 0.745 63 L CB -0.652 41.347 42.059 -0.100 0.000 0.894 63 L HN 0.220 nan 8.230 nan 0.000 0.432 64 N N -0.321 118.350 118.700 -0.047 0.000 2.069 64 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 64 N C 1.864 177.363 175.510 -0.018 0.000 1.031 64 N CA 1.980 55.013 53.050 -0.029 0.000 0.852 64 N CB -0.724 37.742 38.487 -0.034 0.000 1.018 64 N HN 0.265 nan 8.380 nan 0.000 0.423 65 T N 0.900 115.440 114.554 -0.023 0.000 2.746 65 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 65 T C 1.865 176.563 174.700 -0.004 0.000 1.039 65 T CA 1.435 63.527 62.100 -0.014 0.000 1.142 65 T CB -0.336 68.522 68.868 -0.017 0.000 0.866 65 T HN 0.366 nan 8.240 nan 0.000 0.444 66 A N 0.426 123.245 122.820 -0.002 0.000 2.119 66 A HA 0.426 4.746 4.320 -0.000 0.000 0.217 66 A C 2.072 179.666 177.584 0.016 0.000 1.153 66 A CA 1.140 53.184 52.037 0.011 0.000 0.692 66 A CB -0.954 18.058 19.000 0.021 0.000 0.799 66 A HN 0.809 nan 8.150 nan 0.000 0.458 67 G N -0.814 107.992 108.800 0.011 0.000 2.179 67 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.257 67 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.257 67 G C 0.472 175.386 174.900 0.023 0.000 1.010 67 G CA 0.580 45.690 45.100 0.016 0.000 0.736 67 G HN 1.691 nan 8.290 nan 0.000 0.513 68 V N -0.030 119.899 119.914 0.025 0.000 2.599 68 V HA 0.509 4.629 4.120 -0.000 0.000 0.300 68 V C 0.714 176.823 176.094 0.025 0.000 1.034 68 V CA -0.108 62.212 62.300 0.033 0.000 1.115 68 V CB 1.211 33.069 31.823 0.059 0.000 0.934 68 V HN 0.810 nan 8.190 nan 0.000 0.485 69 L N 7.492 128.720 121.223 0.009 0.000 2.265 69 L HA 0.716 5.056 4.340 -0.000 0.000 0.288 69 L C 0.753 177.615 176.870 -0.013 0.000 1.058 69 L CA 0.877 55.712 54.840 -0.008 0.000 0.809 69 L CB 0.268 42.281 42.059 -0.076 0.000 1.179 69 L HN 1.641 nan 8.230 nan 0.000 0.429 70 A N 4.840 127.679 122.820 0.031 0.000 2.578 70 A HA -0.102 4.218 4.320 -0.000 0.000 0.298 70 A C -2.263 175.213 177.584 -0.180 0.000 1.472 70 A CA 0.252 52.268 52.037 -0.036 0.000 0.734 70 A CB -2.332 16.634 19.000 -0.057 0.000 1.091 70 A HN 0.570 nan 8.150 nan 0.000 0.426 71 P HA 0.443 nan 4.420 nan 0.000 0.274 71 P C -0.275 176.912 177.300 -0.189 0.000 1.246 71 P CA 0.190 63.284 63.100 -0.010 0.000 0.795 71 P CB 0.458 32.229 31.700 0.118 0.000 1.006 72 H N -1.408 117.653 119.070 -0.015 0.000 2.489 72 H HA 0.521 5.077 4.556 -0.000 0.000 0.343 72 H C -0.731 174.581 175.328 -0.025 0.000 1.086 72 H CA -0.789 55.196 56.048 -0.106 0.000 1.198 72 H CB 1.743 31.332 29.762 -0.288 0.000 1.490 72 H HN 0.071 nan 8.280 nan 0.000 0.504 73 V N 5.228 125.192 119.914 0.085 0.000 2.487 73 V HA 0.485 4.604 4.120 -0.000 0.000 0.298 73 V C -1.120 174.956 176.094 -0.030 0.000 1.028 73 V CA -0.593 61.764 62.300 0.095 0.000 0.860 73 V CB 1.420 33.371 31.823 0.214 0.000 0.991 73 V HN 0.562 nan 8.190 nan 0.000 0.427 74 V N 7.658 127.465 119.914 -0.178 0.000 2.417 74 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 74 V C -0.316 175.718 176.094 -0.099 0.000 1.024 74 V CA -0.692 61.461 62.300 -0.246 0.000 0.861 74 V CB 1.545 33.006 31.823 -0.603 0.000 0.985 74 V HN 0.744 nan 8.190 nan 0.000 0.436 75 L N 5.531 126.694 121.223 -0.100 0.000 2.262 75 L HA 0.858 5.198 4.340 -0.000 0.000 0.288 75 L C 0.162 177.096 176.870 0.106 0.000 1.035 75 L CA 0.385 55.185 54.840 -0.067 0.000 0.820 75 L CB 0.521 42.410 42.059 -0.283 0.000 1.204 75 L HN 0.826 nan 8.230 nan 0.000 0.424 76 A N 3.302 126.156 122.820 0.058 0.000 2.475 76 A HA 0.916 5.236 4.320 -0.000 0.000 0.281 76 A C -1.023 176.605 177.584 0.074 0.000 1.263 76 A CA -0.389 51.758 52.037 0.184 0.000 0.776 76 A CB 1.674 20.796 19.000 0.204 0.000 1.347 76 A HN 0.608 nan 8.150 nan 0.000 0.443 77 S N -1.273 114.538 115.700 0.185 0.000 2.541 77 S HA 0.508 4.978 4.470 -0.000 0.000 0.280 77 S C -1.067 173.648 174.600 0.190 0.000 1.112 77 S CA -0.491 57.793 58.200 0.139 0.000 0.925 77 S CB 1.533 64.792 63.200 0.099 0.000 1.067 77 S HN 0.485 nan 8.310 nan 0.000 0.479 78 D N 1.706 122.201 120.400 0.158 0.000 2.339 78 D HA 0.209 4.849 4.640 -0.000 0.000 0.217 78 D C 0.595 176.927 176.300 0.052 0.000 1.050 78 D CA 0.405 54.453 54.000 0.079 0.000 0.856 78 D CB 0.670 41.490 40.800 0.033 0.000 0.922 78 D HN 0.366 nan 8.370 nan 0.000 0.518 79 S N 0.369 116.105 115.700 0.060 0.000 2.707 79 S HA 0.112 4.582 4.470 -0.000 0.000 0.276 79 S C 0.779 175.374 174.600 -0.009 0.000 1.179 79 S CA -0.631 57.554 58.200 -0.026 0.000 0.992 79 S CB 1.172 64.262 63.200 -0.183 0.000 1.030 79 S HN 0.023 nan 8.310 nan 0.000 0.554 80 D N 0.474 120.856 120.400 -0.031 0.000 2.371 80 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 80 D C 0.826 177.129 176.300 0.004 0.000 0.986 80 D CA 0.469 54.464 54.000 -0.008 0.000 0.899 80 D CB -0.752 40.038 40.800 -0.016 0.000 0.902 80 D HN 0.320 nan 8.370 nan 0.000 0.530 81 V N -4.307 115.596 119.914 -0.019 0.000 3.001 81 V HA 0.475 4.595 4.120 -0.000 0.000 0.314 81 V C 0.714 176.851 176.094 0.072 0.000 1.099 81 V CA -1.227 61.085 62.300 0.020 0.000 0.989 81 V CB 1.575 33.381 31.823 -0.029 0.000 1.040 81 V HN -0.107 nan 8.190 nan 0.000 0.434 82 F N 1.481 121.438 119.950 0.011 0.000 2.053 82 F HA 0.310 4.837 4.527 -0.000 0.000 0.292 82 F C 0.917 176.778 175.800 0.102 0.000 1.125 82 F CA 1.983 60.021 58.000 0.064 0.000 1.193 82 F CB 0.239 39.278 39.000 0.065 0.000 0.996 82 F HN 0.809 nan 8.300 nan 0.000 0.470 83 N N -0.502 118.266 118.700 0.113 0.000 2.827 83 N HA 0.100 4.840 4.740 -0.000 0.000 0.248 83 N C -0.554 174.999 175.510 0.072 0.000 1.074 83 N CA -0.243 52.780 53.050 -0.045 0.000 1.042 83 N CB 0.816 39.101 38.487 -0.336 0.000 1.684 83 N HN 0.206 nan 8.380 nan 0.000 0.542 84 L N 2.099 123.332 121.223 0.016 0.000 2.591 84 L HA 0.327 4.667 4.340 -0.000 0.000 0.228 84 L C 1.462 178.437 176.870 0.175 0.000 1.133 84 L CA 0.667 55.560 54.840 0.087 0.000 0.880 84 L CB -0.750 41.332 42.059 0.037 0.000 1.033 84 L HN 0.885 nan 8.230 nan 0.000 0.450 85 G N -0.178 108.754 108.800 0.220 0.000 2.445 85 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.212 85 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.212 85 G C 0.152 175.325 174.900 0.454 0.000 1.217 85 G CA -0.644 44.698 45.100 0.402 0.000 1.002 85 G HN 0.337 nan 8.290 nan 0.000 0.574 86 G N -0.340 108.753 108.800 0.489 0.000 2.554 86 G HA2 0.406 4.366 3.960 -0.000 0.000 0.238 86 G HA3 0.406 4.366 3.960 -0.000 0.000 0.238 86 G C -0.008 174.891 174.900 -0.000 0.000 1.259 86 G CA 0.853 46.238 45.100 0.475 0.000 0.843 86 G HN 0.780 nan 8.290 nan 0.000 0.582 87 D N 1.741 121.896 120.400 -0.408 0.000 2.455 87 D HA 0.053 4.693 4.640 -0.000 0.000 0.234 87 D C 1.805 177.541 176.300 -0.941 0.000 1.224 87 D CA -0.163 53.517 54.000 -0.533 0.000 0.999 87 D CB 0.210 40.761 40.800 -0.416 0.000 1.072 87 D HN 0.257 nan 8.370 nan 0.000 0.514 88 L N 2.555 123.505 121.223 -0.455 0.000 2.079 88 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 88 L C 2.499 179.274 176.870 -0.159 0.000 1.081 88 L CA 1.228 55.944 54.840 -0.207 0.000 0.752 88 L CB -0.475 41.581 42.059 -0.005 0.000 0.896 88 L HN 0.357 nan 8.230 nan 0.000 0.433 89 A N 0.257 122.980 122.820 -0.162 0.000 1.908 89 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 89 A C 2.242 179.765 177.584 -0.103 0.000 1.181 89 A CA 1.931 53.907 52.037 -0.102 0.000 0.627 89 A CB -0.684 18.265 19.000 -0.084 0.000 0.818 89 A HN 0.342 nan 8.150 nan 0.000 0.445 90 L N -1.382 119.720 121.223 -0.202 0.000 2.056 90 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 90 L C 2.165 179.034 176.870 -0.002 0.000 1.078 90 L CA 1.824 56.569 54.840 -0.158 0.000 0.749 90 L CB -0.759 41.120 42.059 -0.299 0.000 0.901 90 L HN 0.322 nan 8.230 nan 0.000 0.433 91 F N -0.389 119.528 119.950 -0.055 0.000 2.069 91 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 91 F C 2.803 178.592 175.800 -0.017 0.000 1.113 91 F CA 1.117 59.110 58.000 -0.012 0.000 1.214 91 F CB -1.915 37.116 39.000 0.052 0.000 0.978 91 F HN 0.188 nan 8.300 nan 0.000 0.474 92 C N -0.277 119.124 119.300 0.168 0.000 2.413 92 C HA -0.238 4.222 4.460 -0.000 0.000 0.276 92 C C 2.896 177.915 174.990 0.049 0.000 1.236 92 C CA 1.387 60.449 59.018 0.073 0.000 1.735 92 C CB -1.311 26.443 27.740 0.024 0.000 2.031 92 C HN 0.556 nan 8.230 nan 0.000 0.474 93 Q N 0.317 120.142 119.800 0.041 0.000 2.030 93 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 93 Q C 2.190 178.214 176.000 0.040 0.000 0.986 93 Q CA 1.698 57.519 55.803 0.029 0.000 0.843 93 Q CB -0.233 28.516 28.738 0.017 0.000 0.904 93 Q HN 0.671 nan 8.270 nan 0.000 0.420 94 L N 0.339 121.600 121.223 0.063 0.000 2.083 94 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 94 L C 2.505 179.402 176.870 0.046 0.000 1.083 94 L CA 0.838 55.717 54.840 0.065 0.000 0.752 94 L CB -0.411 41.709 42.059 0.101 0.000 0.899 94 L HN 0.328 nan 8.230 nan 0.000 0.433 95 I N -0.365 120.232 120.570 0.044 0.000 2.202 95 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 95 I C 2.671 178.792 176.117 0.007 0.000 1.091 95 I CA 1.296 62.602 61.300 0.010 0.000 1.368 95 I CB -0.304 37.696 38.000 0.001 0.000 1.058 95 I HN 0.176 nan 8.210 nan 0.000 0.410 96 R N 0.610 121.118 120.500 0.013 0.000 2.189 96 R HA -0.118 4.222 4.340 -0.000 0.000 0.223 96 R C 1.802 178.107 176.300 0.008 0.000 1.092 96 R CA 0.991 57.096 56.100 0.007 0.000 0.989 96 R CB -0.092 30.213 30.300 0.008 0.000 0.876 96 R HN 0.459 nan 8.270 nan 0.000 0.457 97 E N -0.849 119.360 120.200 0.014 0.000 2.447 97 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 97 E C 0.714 177.322 176.600 0.013 0.000 1.028 97 E CA 0.345 56.753 56.400 0.015 0.000 0.876 97 E CB 0.648 30.361 29.700 0.020 0.000 0.885 97 E HN 0.451 nan 8.360 nan 0.000 0.500 98 G N 2.699 111.505 108.800 0.011 0.000 2.160 98 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 98 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 98 G C -0.101 174.807 174.900 0.015 0.000 1.008 98 G CA 0.393 45.497 45.100 0.007 0.000 0.724 98 G HN 0.252 nan 8.290 nan 0.000 0.514 99 D N 0.022 120.437 120.400 0.026 0.000 2.558 99 D HA 0.236 4.876 4.640 -0.000 0.000 0.221 99 D C 1.634 177.963 176.300 0.048 0.000 1.143 99 D CA -0.523 53.500 54.000 0.038 0.000 1.010 99 D CB 0.022 40.850 40.800 0.047 0.000 1.068 99 D HN 0.470 nan 8.370 nan 0.000 0.511 100 R N 2.218 122.740 120.500 0.037 0.000 2.081 100 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 100 R C 1.809 178.152 176.300 0.071 0.000 1.131 100 R CA 1.423 57.549 56.100 0.043 0.000 0.960 100 R CB 0.063 30.377 30.300 0.023 0.000 0.856 100 R HN 0.374 nan 8.270 nan 0.000 0.436 101 A N 1.277 124.134 122.820 0.062 0.000 1.873 101 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 101 A C 2.218 179.861 177.584 0.098 0.000 1.193 101 A CA 1.773 53.852 52.037 0.070 0.000 0.629 101 A CB -0.659 18.373 19.000 0.053 0.000 0.826 101 A HN 0.432 nan 8.150 nan 0.000 0.447 102 R N -1.047 119.514 120.500 0.102 0.000 2.092 102 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 102 R C 2.048 178.466 176.300 0.197 0.000 1.119 102 R CA 1.510 57.689 56.100 0.131 0.000 0.970 102 R CB -0.373 29.993 30.300 0.109 0.000 0.864 102 R HN 0.427 nan 8.270 nan 0.000 0.440 103 L N 0.888 122.229 121.223 0.197 0.000 2.017 103 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 103 L C 2.054 179.148 176.870 0.373 0.000 1.073 103 L CA 1.485 56.500 54.840 0.291 0.000 0.745 103 L CB -0.671 41.508 42.059 0.201 0.000 0.894 103 L HN 0.293 nan 8.230 nan 0.000 0.432 104 L N -0.252 121.126 121.223 0.259 0.000 2.017 104 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 104 L C 2.165 179.146 176.870 0.185 0.000 1.073 104 L CA 2.290 57.267 54.840 0.230 0.000 0.745 104 L CB -1.060 41.087 42.059 0.146 0.000 0.894 104 L HN 0.493 nan 8.230 nan 0.000 0.432 105 D N -1.868 118.631 120.400 0.166 0.000 2.104 105 D HA -0.334 4.306 4.640 -0.000 0.000 0.194 105 D C 2.172 178.558 176.300 0.143 0.000 0.994 105 D CA 1.802 55.878 54.000 0.127 0.000 0.830 105 D CB -0.372 40.499 40.800 0.119 0.000 0.959 105 D HN 0.537 nan 8.370 nan 0.000 0.452 106 Y N 0.624 120.988 120.300 0.107 0.000 2.128 106 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 106 Y C 2.169 178.094 175.900 0.042 0.000 1.154 106 Y CA 2.210 60.377 58.100 0.112 0.000 1.149 106 Y CB -0.662 37.928 38.460 0.216 0.000 0.976 106 Y HN 0.040 nan 8.280 nan 0.000 0.505 107 A N 0.337 123.232 122.820 0.124 0.000 1.908 107 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 107 A C 2.106 179.564 177.584 -0.210 0.000 1.181 107 A CA 2.046 53.978 52.037 -0.176 0.000 0.627 107 A CB -0.821 18.109 19.000 -0.116 0.000 0.818 107 A HN 0.704 nan 8.150 nan 0.000 0.445 108 Q N -0.851 118.895 119.800 -0.089 0.000 2.124 108 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 108 Q C 2.345 178.268 176.000 -0.129 0.000 0.977 108 Q CA 1.406 57.156 55.803 -0.089 0.000 0.850 108 Q CB -0.162 28.556 28.738 -0.032 0.000 0.901 108 Q HN 0.617 nan 8.270 nan 0.000 0.429 109 R N -0.282 120.127 120.500 -0.152 0.000 2.092 109 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 109 R C 2.421 178.574 176.300 -0.244 0.000 1.119 109 R CA 1.228 57.228 56.100 -0.168 0.000 0.970 109 R CB -0.331 29.882 30.300 -0.146 0.000 0.864 109 R HN 0.302 nan 8.270 nan 0.000 0.440 110 C N -0.012 119.059 119.300 -0.381 0.000 2.429 110 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 110 C C 2.689 177.518 174.990 -0.269 0.000 1.262 110 C CA 0.439 59.203 59.018 -0.425 0.000 1.733 110 C CB -0.606 26.797 27.740 -0.561 0.000 2.010 110 C HN 0.281 nan 8.230 nan 0.000 0.483 111 V N 0.886 120.670 119.914 -0.216 0.000 2.407 111 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 111 V C 2.574 178.637 176.094 -0.050 0.000 1.055 111 V CA 1.795 64.022 62.300 -0.123 0.000 1.049 111 V CB -0.668 31.075 31.823 -0.133 0.000 0.662 111 V HN 0.511 nan 8.190 nan 0.000 0.455 112 R N 0.071 120.522 120.500 -0.081 0.000 2.096 112 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 112 R C 2.467 178.744 176.300 -0.039 0.000 1.127 112 R CA 1.452 57.525 56.100 -0.045 0.000 0.968 112 R CB -0.782 29.476 30.300 -0.070 0.000 0.861 112 R HN 0.598 nan 8.270 nan 0.000 0.440 113 G N 0.808 109.554 108.800 -0.090 0.000 2.414 113 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 113 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 113 G C 1.536 176.412 174.900 -0.039 0.000 1.188 113 G CA 1.157 46.186 45.100 -0.119 0.000 0.783 113 G HN 0.291 nan 8.290 nan 0.000 0.537 114 V N -1.408 118.552 119.914 0.077 0.000 2.453 114 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 114 V C 2.407 178.683 176.094 0.303 0.000 1.048 114 V CA 2.333 64.780 62.300 0.246 0.000 1.049 114 V CB -1.058 30.925 31.823 0.266 0.000 0.672 114 V HN 0.439 nan 8.190 nan 0.000 0.457 115 H N 1.380 120.557 119.070 0.178 0.000 2.387 115 H HA 0.056 4.612 4.556 -0.000 0.000 0.299 115 H C 2.211 177.618 175.328 0.132 0.000 1.090 115 H CA 1.853 58.022 56.048 0.201 0.000 1.332 115 H CB -0.276 29.539 29.762 0.089 0.000 1.386 115 H HN 0.494 nan 8.280 nan 0.000 0.516 116 A N 0.058 122.895 122.820 0.027 0.000 1.883 116 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 116 A C 2.061 179.540 177.584 -0.175 0.000 1.186 116 A CA 1.619 53.575 52.037 -0.135 0.000 0.624 116 A CB -1.085 17.751 19.000 -0.273 0.000 0.822 116 A HN 0.458 nan 8.150 nan 0.000 0.444 117 F N -0.751 119.168 119.950 -0.052 0.000 2.171 117 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 117 F C 2.258 177.908 175.800 -0.249 0.000 1.090 117 F CA 1.636 59.557 58.000 -0.131 0.000 1.293 117 F CB -0.972 37.943 39.000 -0.143 0.000 1.013 117 F HN 0.505 nan 8.300 nan 0.000 0.486 118 H N 0.010 119.014 119.070 -0.109 0.000 2.421 118 H HA -0.076 4.479 4.556 -0.000 0.000 0.298 118 H C 1.677 176.989 175.328 -0.026 0.000 1.087 118 H CA 1.827 57.780 56.048 -0.159 0.000 1.330 118 H CB -0.035 29.713 29.762 -0.024 0.000 1.388 118 H HN 0.064 nan 8.280 nan 0.000 0.526 119 V N -2.903 116.924 119.914 -0.145 0.000 3.271 119 V HA 0.456 4.576 4.120 -0.000 0.000 0.327 119 V C 1.327 177.420 176.094 -0.003 0.000 1.389 119 V CA 0.277 62.499 62.300 -0.130 0.000 1.156 119 V CB -0.233 31.482 31.823 -0.180 0.000 1.103 119 V HN 0.582 nan 8.190 nan 0.000 0.453 120 G N 1.155 110.020 108.800 0.108 0.000 2.246 120 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.273 120 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.273 120 G C 0.270 175.195 174.900 0.042 0.000 1.055 120 G CA 0.206 45.412 45.100 0.176 0.000 0.851 120 G HN 1.086 nan 8.290 nan 0.000 0.500 121 L N -2.741 118.458 121.223 -0.040 0.000 4.625 121 L HA -0.173 4.167 4.340 -0.000 0.000 0.428 121 L C 2.209 179.035 176.870 -0.072 0.000 1.129 121 L CA 2.436 57.215 54.840 -0.100 0.000 0.978 121 L CB -1.585 40.396 42.059 -0.130 0.000 2.043 121 L HN 2.315 nan 8.230 nan 0.000 0.847 122 G N -2.102 106.675 108.800 -0.040 0.000 2.148 122 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.254 122 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.254 122 G C 0.586 175.468 174.900 -0.030 0.000 0.981 122 G CA 0.507 45.588 45.100 -0.031 0.000 0.670 122 G HN 1.573 nan 8.290 nan 0.000 0.528 123 A N -0.253 122.554 122.820 -0.022 0.000 2.606 123 A HA 0.655 4.975 4.320 -0.000 0.000 0.290 123 A C 1.281 178.882 177.584 0.030 0.000 1.174 123 A CA 0.911 52.942 52.037 -0.011 0.000 0.958 123 A CB 0.141 19.121 19.000 -0.034 0.000 1.194 123 A HN 1.020 nan 8.150 nan 0.000 0.526 124 R N -1.132 119.389 120.500 0.035 0.000 3.416 124 R HA -0.216 4.124 4.340 -0.000 0.000 0.263 124 R C 0.473 176.932 176.300 0.265 0.000 1.053 124 R CA 0.453 56.595 56.100 0.071 0.000 0.705 124 R CB -2.233 28.072 30.300 0.007 0.000 1.124 124 R HN 0.807 nan 8.270 nan 0.000 0.444 125 A N 0.055 123.011 122.820 0.226 0.000 2.287 125 A HA 0.322 4.642 4.320 -0.000 0.000 0.273 125 A C -0.174 177.631 177.584 0.368 0.000 1.091 125 A CA -0.328 51.832 52.037 0.205 0.000 0.817 125 A CB 0.352 19.416 19.000 0.106 0.000 1.069 125 A HN 0.473 nan 8.150 nan 0.000 0.492 126 H N 0.902 119.883 119.070 -0.149 0.000 2.761 126 H HA 0.407 4.963 4.556 -0.000 0.000 0.284 126 H C -0.431 174.944 175.328 0.077 0.000 1.105 126 H CA -0.278 55.641 56.048 -0.216 0.000 1.352 126 H CB 0.421 29.441 29.762 -1.237 0.000 1.423 126 H HN 0.535 nan 8.280 nan 0.000 0.464 127 S N 6.077 122.142 115.700 0.608 0.000 2.489 127 S HA 0.281 4.751 4.470 -0.000 0.000 0.277 127 S C -0.138 174.577 174.600 0.191 0.000 1.230 127 S CA -0.487 57.845 58.200 0.220 0.000 1.053 127 S CB 0.269 63.427 63.200 -0.070 0.000 0.955 127 S HN 0.524 nan 8.310 nan 0.000 0.488 128 I N 2.609 123.197 120.570 0.031 0.000 2.447 128 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 128 I C -0.021 176.036 176.117 -0.100 0.000 1.023 128 I CA -0.800 60.482 61.300 -0.030 0.000 1.083 128 I CB 1.654 39.585 38.000 -0.115 0.000 1.245 128 I HN 0.594 nan 8.210 nan 0.000 0.434 129 A N 6.877 129.637 122.820 -0.100 0.000 2.269 129 A HA 0.581 4.901 4.320 -0.000 0.000 0.302 129 A C -0.740 176.797 177.584 -0.078 0.000 1.266 129 A CA -0.366 51.609 52.037 -0.103 0.000 0.894 129 A CB 0.565 19.458 19.000 -0.177 0.000 1.147 129 A HN 0.607 nan 8.150 nan 0.000 0.537 130 L N 4.783 126.022 121.223 0.026 0.000 2.272 130 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 130 L C -0.739 176.159 176.870 0.047 0.000 1.045 130 L CA -0.011 54.864 54.840 0.057 0.000 0.842 130 L CB 1.025 43.178 42.059 0.158 0.000 1.224 130 L HN 0.344 nan 8.230 nan 0.000 0.430 131 V N 6.256 126.083 119.914 -0.145 0.000 2.304 131 V HA 0.304 4.424 4.120 -0.000 0.000 0.269 131 V C 0.623 176.703 176.094 -0.023 0.000 1.036 131 V CA -0.204 61.949 62.300 -0.244 0.000 0.840 131 V CB 0.745 32.274 31.823 -0.489 0.000 1.036 131 V HN 0.807 nan 8.190 nan 0.000 0.466 132 Q N 2.790 122.651 119.800 0.102 0.000 2.247 132 Q HA 0.398 4.738 4.340 -0.000 0.000 0.211 132 Q C 0.873 176.924 176.000 0.085 0.000 0.861 132 Q CA 0.167 56.021 55.803 0.085 0.000 0.949 132 Q CB 1.585 30.384 28.738 0.103 0.000 1.115 132 Q HN 0.873 nan 8.270 nan 0.000 0.507 133 G N -0.150 108.721 108.800 0.119 0.000 2.708 133 G HA2 0.295 4.255 3.960 -0.000 0.000 0.289 133 G HA3 0.295 4.255 3.960 -0.000 0.000 0.289 133 G C -1.144 173.822 174.900 0.110 0.000 1.416 133 G CA -0.853 44.309 45.100 0.103 0.000 0.829 133 G HN -0.091 nan 8.290 nan 0.000 0.480 134 N N 0.164 118.910 118.700 0.077 0.000 2.356 134 N HA 0.390 5.129 4.740 -0.000 0.000 0.252 134 N C 0.052 175.646 175.510 0.140 0.000 1.241 134 N CA 0.597 53.686 53.050 0.066 0.000 0.861 134 N CB 1.294 39.804 38.487 0.039 0.000 1.075 134 N HN 0.779 nan 8.380 nan 0.000 0.461 135 A N 2.788 125.679 122.820 0.117 0.000 2.360 135 A HA 0.529 4.849 4.320 -0.000 0.000 0.309 135 A C -0.910 176.787 177.584 0.189 0.000 1.311 135 A CA -0.586 51.593 52.037 0.237 0.000 0.805 135 A CB 0.155 19.290 19.000 0.226 0.000 1.144 135 A HN 0.420 nan 8.150 nan 0.000 0.486 136 L N 1.943 123.296 121.223 0.216 0.000 2.334 136 L HA 0.785 5.125 4.340 -0.000 0.000 0.276 136 L C 1.346 178.389 176.870 0.288 0.000 1.014 136 L CA 1.186 56.147 54.840 0.202 0.000 0.815 136 L CB 1.065 43.215 42.059 0.150 0.000 1.268 136 L HN 1.198 nan 8.230 nan 0.000 0.428 137 G N 2.324 111.301 108.800 0.294 0.000 2.660 137 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.321 137 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.321 137 G C 1.043 176.151 174.900 0.347 0.000 1.246 137 G CA 0.680 45.962 45.100 0.303 0.000 1.000 137 G HN 1.116 nan 8.290 nan 0.000 0.550 138 G N 0.424 109.445 108.800 0.368 0.000 2.475 138 G HA2 0.108 4.068 3.960 -0.000 0.000 0.220 138 G HA3 0.108 4.068 3.960 -0.000 0.000 0.220 138 G C 1.894 177.130 174.900 0.560 0.000 1.125 138 G CA 2.154 47.496 45.100 0.403 0.000 0.755 138 G HN 1.766 nan 8.290 nan 0.000 0.565 139 G N 0.252 109.386 108.800 0.556 0.000 2.418 139 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 139 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 139 G C 1.605 176.857 174.900 0.587 0.000 1.158 139 G CA 0.936 46.382 45.100 0.577 0.000 0.771 139 G HN 0.320 nan 8.290 nan 0.000 0.545 140 F N 1.776 121.889 119.950 0.272 0.000 2.146 140 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 140 F C 2.551 178.438 175.800 0.145 0.000 1.096 140 F CA 1.465 59.559 58.000 0.158 0.000 1.275 140 F CB -0.486 38.591 39.000 0.128 0.000 1.008 140 F HN 0.286 nan 8.300 nan 0.000 0.480 141 E N 0.019 120.296 120.200 0.128 0.000 2.110 141 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 141 E C 2.375 179.006 176.600 0.052 0.000 0.988 141 E CA 1.071 57.495 56.400 0.039 0.000 0.804 141 E CB -0.383 29.396 29.700 0.131 0.000 0.745 141 E HN 0.440 nan 8.360 nan 0.000 0.458 142 A N 1.466 124.397 122.820 0.185 0.000 1.902 142 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 142 A C 2.390 179.980 177.584 0.010 0.000 1.181 142 A CA 1.761 53.903 52.037 0.175 0.000 0.623 142 A CB -0.672 18.612 19.000 0.473 0.000 0.818 142 A HN 0.305 nan 8.150 nan 0.000 0.443 143 A N -0.301 122.552 122.820 0.055 0.000 1.902 143 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 143 A C 2.095 179.537 177.584 -0.237 0.000 1.181 143 A CA 1.454 53.422 52.037 -0.115 0.000 0.623 143 A CB -0.614 18.303 19.000 -0.138 0.000 0.818 143 A HN 0.472 nan 8.150 nan 0.000 0.443 144 L N 0.721 121.754 121.223 -0.317 0.000 2.362 144 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 144 L C 2.747 179.174 176.870 -0.738 0.000 1.134 144 L CA 1.257 55.854 54.840 -0.406 0.000 0.807 144 L CB -0.348 41.482 42.059 -0.382 0.000 0.927 144 L HN 0.608 nan 8.230 nan 0.000 0.447 145 S N -1.929 113.183 115.700 -0.981 0.000 2.489 145 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 145 S C 1.072 175.318 174.600 -0.590 0.000 0.995 145 S CA -0.353 57.000 58.200 -1.411 0.000 0.934 145 S CB -0.599 62.101 63.200 -0.833 0.000 0.771 145 S HN 0.319 nan 8.310 nan 0.000 0.522 146 C N 1.723 120.765 119.300 -0.431 0.000 2.470 146 C HA 0.441 4.901 4.460 -0.000 0.000 0.350 146 C C 1.819 176.646 174.990 -0.271 0.000 1.341 146 C CA -0.388 58.411 59.018 -0.364 0.000 2.440 146 C CB 0.064 27.634 27.740 -0.284 0.000 2.295 146 C HN 0.624 nan 8.230 nan 0.000 0.645 147 H N -0.962 118.118 119.070 0.017 0.000 2.465 147 H HA 0.091 4.647 4.556 -0.000 0.000 0.289 147 H C 0.293 175.661 175.328 0.066 0.000 1.022 147 H CA 0.738 56.804 56.048 0.031 0.000 1.340 147 H CB 0.158 29.953 29.762 0.054 0.000 1.437 147 H HN 0.519 nan 8.280 nan 0.000 0.539 148 T N 1.319 115.992 114.554 0.198 0.000 2.881 148 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 148 T C -0.525 174.198 174.700 0.037 0.000 1.000 148 T CA -0.630 61.561 62.100 0.152 0.000 0.978 148 T CB 1.888 70.909 68.868 0.255 0.000 0.997 148 T HN 0.047 nan 8.240 nan 0.000 0.443 149 I N 3.968 124.542 120.570 0.008 0.000 2.355 149 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 149 I C -0.512 175.588 176.117 -0.028 0.000 0.999 149 I CA -0.717 60.559 61.300 -0.039 0.000 1.163 149 I CB 1.213 39.186 38.000 -0.046 0.000 1.316 149 I HN 0.459 nan 8.210 nan 0.000 0.454 150 I N 6.035 126.580 120.570 -0.043 0.000 2.362 150 I HA 0.596 4.766 4.170 -0.000 0.000 0.289 150 I C 0.135 176.227 176.117 -0.041 0.000 0.994 150 I CA -0.283 61.001 61.300 -0.026 0.000 1.158 150 I CB 1.645 39.639 38.000 -0.010 0.000 1.315 150 I HN 0.596 nan 8.210 nan 0.000 0.451 151 A N 5.919 128.721 122.820 -0.030 0.000 2.380 151 A HA 0.688 5.008 4.320 -0.000 0.000 0.315 151 A C -0.657 176.920 177.584 -0.011 0.000 1.101 151 A CA -0.650 51.366 52.037 -0.035 0.000 0.771 151 A CB 1.220 20.195 19.000 -0.043 0.000 1.287 151 A HN 0.699 nan 8.150 nan 0.000 0.436 152 E N 1.198 121.396 120.200 -0.005 0.000 2.242 152 E HA 0.291 4.641 4.350 -0.000 0.000 0.275 152 E C -0.413 176.188 176.600 0.002 0.000 1.002 152 E CA -0.627 55.776 56.400 0.005 0.000 0.841 152 E CB 1.245 30.953 29.700 0.014 0.000 1.109 152 E HN 0.793 nan 8.360 nan 0.000 0.394 153 E N 0.825 121.027 120.200 0.004 0.000 2.481 153 E HA 0.010 4.360 4.350 -0.000 0.000 0.263 153 E C 0.668 177.269 176.600 0.002 0.000 0.992 153 E CA 0.518 56.920 56.400 0.003 0.000 0.938 153 E CB 0.267 29.970 29.700 0.004 0.000 0.933 153 E HN 0.765 nan 8.360 nan 0.000 0.453 154 G N 1.942 110.742 108.800 0.000 0.000 2.299 154 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.237 154 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.237 154 G C 0.360 175.257 174.900 -0.005 0.000 1.027 154 G CA -0.034 45.065 45.100 -0.002 0.000 0.619 154 G HN 0.592 nan 8.290 nan 0.000 0.513 155 V N 3.432 123.342 119.914 -0.006 0.000 2.694 155 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 155 V C 0.845 176.924 176.094 -0.025 0.000 1.054 155 V CA 0.686 62.980 62.300 -0.012 0.000 1.161 155 V CB 1.123 32.935 31.823 -0.017 0.000 0.916 155 V HN 0.403 nan 8.190 nan 0.000 0.490 156 M N 6.627 126.208 119.600 -0.032 0.000 2.364 156 M HA 0.610 5.089 4.480 -0.000 0.000 0.334 156 M C -0.595 175.646 176.300 -0.097 0.000 1.107 156 M CA -0.136 55.132 55.300 -0.055 0.000 0.988 156 M CB 1.607 34.179 32.600 -0.046 0.000 1.673 156 M HN 0.528 nan 8.290 nan 0.000 0.441 157 M N 1.031 120.518 119.600 -0.188 0.000 2.572 157 M HA 0.934 5.414 4.480 -0.000 0.000 0.299 157 M C 0.112 176.122 176.300 -0.484 0.000 1.205 157 M CA -0.642 54.407 55.300 -0.418 0.000 0.876 157 M CB 3.133 35.284 32.600 -0.750 0.000 1.728 157 M HN 0.866 nan 8.290 nan 0.000 0.458 158 G N 0.815 109.305 108.800 -0.517 0.000 2.315 158 G HA2 0.450 4.410 3.960 -0.000 0.000 0.294 158 G HA3 0.450 4.410 3.960 -0.000 0.000 0.294 158 G C -2.075 172.897 174.900 0.120 0.000 1.300 158 G CA -1.006 44.001 45.100 -0.155 0.000 0.843 158 G HN 0.651 nan 8.290 nan 0.000 0.527 159 L N 1.297 122.627 121.223 0.177 0.000 2.732 159 L HA 0.326 4.666 4.340 -0.000 0.000 0.246 159 L C -1.590 175.313 176.870 0.054 0.000 1.407 159 L CA -1.502 53.432 54.840 0.156 0.000 0.861 159 L CB 1.856 44.014 42.059 0.166 0.000 1.161 159 L HN 0.382 nan 8.230 nan 0.000 0.510 160 P HA -0.154 nan 4.420 nan 0.000 0.234 160 P C 1.048 178.279 177.300 -0.116 0.000 1.167 160 P CA 0.832 63.926 63.100 -0.010 0.000 0.763 160 P CB 0.245 31.963 31.700 0.031 0.000 0.835 161 E N 0.855 120.957 120.200 -0.164 0.000 2.265 161 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 161 E C 1.767 177.815 176.600 -0.921 0.000 0.996 161 E CA 1.291 57.308 56.400 -0.639 0.000 0.832 161 E CB -1.148 28.447 29.700 -0.175 0.000 0.756 161 E HN 0.191 nan 8.360 nan 0.000 0.491 162 V N -0.260 119.420 119.914 -0.389 0.000 2.688 162 V HA -0.206 3.914 4.120 -0.000 0.000 0.256 162 V C 2.229 178.168 176.094 -0.258 0.000 1.084 162 V CA 1.257 63.401 62.300 -0.260 0.000 1.103 162 V CB -0.834 30.925 31.823 -0.106 0.000 0.688 162 V HN 0.228 nan 8.190 nan 0.000 0.480 163 L N 0.011 121.063 121.223 -0.286 0.000 2.201 163 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 163 L C 2.146 178.997 176.870 -0.031 0.000 1.105 163 L CA 1.581 56.352 54.840 -0.115 0.000 0.775 163 L CB -0.480 41.561 42.059 -0.030 0.000 0.913 163 L HN 0.630 nan 8.230 nan 0.000 0.440 164 F N -2.551 117.429 119.950 0.049 0.000 2.668 164 F HA 0.375 4.902 4.527 -0.000 0.000 0.297 164 F C 0.304 176.127 175.800 0.038 0.000 1.124 164 F CA -0.830 57.196 58.000 0.042 0.000 1.353 164 F CB -0.643 38.385 39.000 0.047 0.000 0.992 164 F HN -0.104 nan 8.300 nan 0.000 0.524 165 D N 1.229 121.606 120.400 -0.037 0.000 2.947 165 D HA -0.195 4.445 4.640 -0.000 0.000 0.224 165 D C -0.734 175.569 176.300 0.006 0.000 1.132 165 D CA 0.557 54.559 54.000 0.003 0.000 0.801 165 D CB -1.177 39.654 40.800 0.051 0.000 1.097 165 D HN 0.427 nan 8.370 nan 0.000 0.431 166 L N 1.415 122.584 121.223 -0.090 0.000 2.283 166 L HA 0.488 4.827 4.340 -0.000 0.000 0.281 166 L C -0.465 176.429 176.870 0.039 0.000 1.033 166 L CA -0.811 54.026 54.840 -0.005 0.000 0.848 166 L CB 0.340 42.473 42.059 0.124 0.000 1.226 166 L HN 0.041 nan 8.230 nan 0.000 0.429 167 F N 7.502 127.428 119.950 -0.040 0.000 2.602 167 F HA 0.342 4.869 4.527 -0.000 0.000 0.367 167 F C -1.784 174.168 175.800 0.253 0.000 1.126 167 F CA -0.892 57.142 58.000 0.057 0.000 1.321 167 F CB 0.156 39.176 39.000 0.033 0.000 1.094 167 F HN 0.504 nan 8.300 nan 0.000 0.594 171 G N 0.135 108.844 108.800 -0.152 0.000 2.141 171 G HA2 0.053 4.013 3.960 -0.000 0.000 0.231 171 G HA3 0.053 4.013 3.960 -0.000 0.000 0.231 171 G C 0.956 175.658 174.900 -0.331 0.000 0.984 171 G CA 1.047 45.910 45.100 -0.395 0.000 0.660 171 G HN 1.252 nan 8.290 nan 0.000 0.525 172 A N -0.187 122.585 122.820 -0.081 0.000 1.881 172 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 172 A C 1.965 179.545 177.584 -0.007 0.000 1.215 172 A CA 2.539 54.561 52.037 -0.025 0.000 0.648 172 A CB -0.755 18.218 19.000 -0.045 0.000 0.832 172 A HN 1.351 nan 8.150 nan 0.000 0.455 173 Y N 1.258 121.494 120.300 -0.108 0.000 2.097 173 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 173 Y C 2.900 178.738 175.900 -0.103 0.000 1.152 173 Y CA 1.637 59.702 58.100 -0.059 0.000 1.136 173 Y CB -0.666 37.806 38.460 0.021 0.000 0.975 173 Y HN 0.325 nan 8.280 nan 0.000 0.498 174 S N 0.159 115.736 115.700 -0.206 0.000 2.365 174 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 174 S C 1.798 176.201 174.600 -0.327 0.000 1.039 174 S CA 1.754 59.736 58.200 -0.363 0.000 1.033 174 S CB -0.761 62.139 63.200 -0.501 0.000 0.887 174 S HN 0.416 nan 8.310 nan 0.000 0.447 175 F N 1.376 121.215 119.950 -0.185 0.000 2.146 175 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 175 F C 2.379 178.079 175.800 -0.166 0.000 1.096 175 F CA 0.462 58.350 58.000 -0.187 0.000 1.275 175 F CB -0.932 37.954 39.000 -0.190 0.000 1.008 175 F HN 0.136 nan 8.300 nan 0.000 0.480 176 M N -1.124 118.470 119.600 -0.010 0.000 2.159 176 M HA -0.249 4.231 4.480 -0.000 0.000 0.263 176 M C 2.171 178.410 176.300 -0.102 0.000 1.063 176 M CA 1.338 56.599 55.300 -0.064 0.000 1.110 176 M CB -0.852 31.711 32.600 -0.063 0.000 1.374 176 M HN 0.174 nan 8.290 nan 0.000 0.411 177 C N 0.440 119.616 119.300 -0.207 0.000 2.422 177 C HA -0.092 4.368 4.460 -0.000 0.000 0.286 177 C C 2.613 177.545 174.990 -0.097 0.000 1.412 177 C CA 0.574 59.463 59.018 -0.215 0.000 1.786 177 C CB -1.109 26.406 27.740 -0.375 0.000 1.835 177 C HN 0.527 nan 8.230 nan 0.000 0.533 178 Q N 0.232 120.007 119.800 -0.041 0.000 2.230 178 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 178 Q C 2.055 178.061 176.000 0.009 0.000 0.963 178 Q CA 1.061 56.873 55.803 0.016 0.000 0.866 178 Q CB -0.063 28.732 28.738 0.094 0.000 0.931 178 Q HN 0.718 nan 8.270 nan 0.000 0.452 179 R N -0.302 120.195 120.500 -0.004 0.000 2.221 179 R HA 0.295 4.635 4.340 -0.000 0.000 0.195 179 R C 1.283 177.579 176.300 -0.007 0.000 0.956 179 R CA 0.266 56.365 56.100 -0.001 0.000 1.064 179 R CB 0.741 31.040 30.300 -0.001 0.000 1.049 179 R HN 0.162 nan 8.270 nan 0.000 0.534 180 I N -2.491 118.067 120.570 -0.019 0.000 3.343 180 I HA 0.469 4.639 4.170 -0.000 0.000 0.315 180 I C -0.131 175.978 176.117 -0.013 0.000 1.153 180 I CA -1.382 59.911 61.300 -0.010 0.000 0.952 180 I CB 1.819 39.816 38.000 -0.006 0.000 1.287 180 I HN -0.133 nan 8.210 nan 0.000 0.472 181 S N 1.353 117.062 115.700 0.016 0.000 2.579 181 S HA 0.390 4.860 4.470 -0.000 0.000 0.275 181 S C 1.137 175.762 174.600 0.041 0.000 1.345 181 S CA -0.023 58.198 58.200 0.035 0.000 1.031 181 S CB 1.431 64.676 63.200 0.075 0.000 0.892 181 S HN 1.007 nan 8.310 nan 0.000 0.529 182 A N 1.183 124.033 122.820 0.050 0.000 1.940 182 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 182 A C 2.061 179.780 177.584 0.225 0.000 1.176 182 A CA 2.156 54.249 52.037 0.094 0.000 0.631 182 A CB -1.589 17.495 19.000 0.140 0.000 0.814 182 A HN 1.118 nan 8.150 nan 0.000 0.446 183 H N -0.883 118.250 119.070 0.106 0.000 2.321 183 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 183 H C 1.791 177.179 175.328 0.101 0.000 1.087 183 H CA 1.816 57.925 56.048 0.102 0.000 1.319 183 H CB -0.209 29.593 29.762 0.067 0.000 1.379 183 H HN 0.314 nan 8.280 nan 0.000 0.501 184 L N 0.375 121.661 121.223 0.105 0.000 2.056 184 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 184 L C 2.428 179.316 176.870 0.030 0.000 1.078 184 L CA 1.887 56.750 54.840 0.039 0.000 0.749 184 L CB -1.294 40.806 42.059 0.069 0.000 0.901 184 L HN 0.397 nan 8.230 nan 0.000 0.433 185 A N -0.953 121.909 122.820 0.070 0.000 1.908 185 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 185 A C 2.331 180.025 177.584 0.184 0.000 1.181 185 A CA 1.949 54.052 52.037 0.110 0.000 0.627 185 A CB -0.758 18.280 19.000 0.063 0.000 0.818 185 A HN 0.670 nan 8.150 nan 0.000 0.445 186 Q N -0.204 119.717 119.800 0.202 0.000 2.084 186 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 186 Q C 1.963 177.971 176.000 0.012 0.000 0.978 186 Q CA 1.906 57.770 55.803 0.102 0.000 0.844 186 Q CB -0.148 28.611 28.738 0.036 0.000 0.898 186 Q HN 0.695 nan 8.270 nan 0.000 0.426 187 K N 0.192 120.556 120.400 -0.061 0.000 2.057 187 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 187 K C 2.128 178.750 176.600 0.037 0.000 1.049 187 K CA 1.500 57.756 56.287 -0.052 0.000 0.931 187 K CB -0.128 32.309 32.500 -0.104 0.000 0.714 187 K HN 0.288 nan 8.250 nan 0.000 0.440 188 I N 0.983 121.593 120.570 0.067 0.000 2.226 188 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 188 I C 2.404 178.604 176.117 0.139 0.000 1.100 188 I CA 1.344 62.723 61.300 0.132 0.000 1.374 188 I CB -0.231 37.823 38.000 0.090 0.000 1.057 188 I HN 0.203 nan 8.210 nan 0.000 0.413 189 M N -0.319 119.342 119.600 0.102 0.000 2.213 189 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 189 M C 1.837 178.158 176.300 0.035 0.000 1.062 189 M CA 1.413 56.751 55.300 0.063 0.000 1.105 189 M CB -0.087 32.534 32.600 0.036 0.000 1.385 189 M HN 0.232 nan 8.290 nan 0.000 0.417 190 L N -0.746 120.504 121.223 0.045 0.000 2.513 190 L HA 0.050 4.390 4.340 -0.000 0.000 0.222 190 L C 1.869 178.756 176.870 0.028 0.000 1.096 190 L CA 1.011 55.872 54.840 0.034 0.000 0.857 190 L CB -0.652 41.428 42.059 0.033 0.000 1.026 190 L HN 0.347 nan 8.230 nan 0.000 0.469 191 E N 0.297 120.525 120.200 0.046 0.000 2.158 191 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 191 E C 1.266 177.877 176.600 0.017 0.000 0.982 191 E CA 0.686 57.110 56.400 0.039 0.000 0.823 191 E CB 0.117 29.858 29.700 0.067 0.000 0.766 191 E HN 0.508 nan 8.360 nan 0.000 0.468 192 G N 1.907 110.723 108.800 0.026 0.000 2.147 192 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 192 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 192 G C -0.290 174.588 174.900 -0.036 0.000 1.005 192 G CA 0.404 45.501 45.100 -0.004 0.000 0.713 192 G HN 0.259 nan 8.290 nan 0.000 0.515 193 N N -0.693 117.966 118.700 -0.068 0.000 2.493 193 N HA 0.648 5.388 4.740 -0.000 0.000 0.275 193 N C 0.265 175.545 175.510 -0.382 0.000 1.186 193 N CA -0.506 52.384 53.050 -0.268 0.000 0.978 193 N CB 0.976 39.198 38.487 -0.443 0.000 1.184 193 N HN 0.212 nan 8.380 nan 0.000 0.487 194 L N 2.010 122.977 121.223 -0.427 0.000 2.322 194 L HA 0.450 4.790 4.340 -0.000 0.000 0.279 194 L C -1.067 175.484 176.870 -0.532 0.000 1.036 194 L CA -0.693 53.942 54.840 -0.343 0.000 0.807 194 L CB 0.586 42.542 42.059 -0.172 0.000 1.226 194 L HN 0.494 nan 8.230 nan 0.000 0.433 195 Y N -0.063 120.158 120.300 -0.132 0.000 2.446 195 Y HA 0.350 4.900 4.550 -0.000 0.000 0.345 195 Y C 0.533 176.367 175.900 -0.109 0.000 0.984 195 Y CA -0.893 57.144 58.100 -0.106 0.000 1.058 195 Y CB 2.099 40.496 38.460 -0.105 0.000 1.220 195 Y HN 0.584 nan 8.280 nan 0.000 0.455 196 S N 0.721 116.464 115.700 0.072 0.000 2.603 196 S HA 0.465 4.935 4.470 -0.000 0.000 0.268 196 S C 1.211 175.827 174.600 0.028 0.000 1.317 196 S CA -0.253 57.962 58.200 0.026 0.000 1.012 196 S CB 1.456 64.667 63.200 0.018 0.000 0.926 196 S HN 0.921 nan 8.310 nan 0.000 0.539 197 A N 1.332 124.155 122.820 0.004 0.000 1.917 197 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 197 A C 2.006 179.598 177.584 0.013 0.000 1.182 197 A CA 2.015 54.053 52.037 0.001 0.000 0.633 197 A CB -1.272 17.724 19.000 -0.006 0.000 0.819 197 A HN 0.912 nan 8.150 nan 0.000 0.448 198 E N -0.039 120.171 120.200 0.017 0.000 2.038 198 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 198 E C 2.249 178.866 176.600 0.029 0.000 1.000 198 E CA 1.776 58.188 56.400 0.020 0.000 0.803 198 E CB -0.348 29.363 29.700 0.019 0.000 0.750 198 E HN 0.769 nan 8.360 nan 0.000 0.448 199 Q N -0.009 119.818 119.800 0.046 0.000 2.061 199 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 199 Q C 2.343 178.363 176.000 0.035 0.000 0.984 199 Q CA 1.197 57.039 55.803 0.065 0.000 0.846 199 Q CB -0.242 28.578 28.738 0.136 0.000 0.902 199 Q HN 0.280 nan 8.270 nan 0.000 0.421 200 L N 0.192 121.429 121.223 0.024 0.000 2.079 200 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 200 L C 2.372 179.244 176.870 0.004 0.000 1.081 200 L CA 0.539 55.373 54.840 -0.010 0.000 0.752 200 L CB -0.430 41.632 42.059 0.005 0.000 0.896 200 L HN 0.267 nan 8.230 nan 0.000 0.433 201 L N 0.235 121.465 121.223 0.013 0.000 2.017 201 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 201 L C 2.350 179.227 176.870 0.012 0.000 1.073 201 L CA 2.175 57.023 54.840 0.014 0.000 0.745 201 L CB -1.082 40.986 42.059 0.014 0.000 0.894 201 L HN 0.141 nan 8.230 nan 0.000 0.432 202 G N -1.109 107.699 108.800 0.013 0.000 2.471 202 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 202 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 202 G C 1.420 176.325 174.900 0.008 0.000 1.125 202 G CA 0.842 45.950 45.100 0.014 0.000 0.775 202 G HN 0.442 nan 8.290 nan 0.000 0.548 203 M N -0.217 119.381 119.600 -0.004 0.000 2.541 203 M HA 0.233 4.713 4.480 -0.000 0.000 0.252 203 M C 1.789 178.083 176.300 -0.011 0.000 1.125 203 M CA 0.728 56.016 55.300 -0.019 0.000 1.091 203 M CB 0.548 33.108 32.600 -0.068 0.000 1.420 203 M HN 0.308 nan 8.290 nan 0.000 0.486 204 G N 0.915 109.715 108.800 0.000 0.000 2.136 204 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 204 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 204 G C 0.553 175.459 174.900 0.010 0.000 0.989 204 G CA -0.054 45.051 45.100 0.007 0.000 0.682 204 G HN 0.451 nan 8.290 nan 0.000 0.522 205 L N -0.475 120.757 121.223 0.015 0.000 2.463 205 L HA 0.341 4.681 4.340 -0.000 0.000 0.219 205 L C 1.388 178.292 176.870 0.057 0.000 1.088 205 L CA 0.949 55.814 54.840 0.041 0.000 0.849 205 L CB 0.303 42.415 42.059 0.087 0.000 1.012 205 L HN 0.433 nan 8.230 nan 0.000 0.468 206 V N -5.446 114.493 119.914 0.042 0.000 3.001 206 V HA 0.458 4.578 4.120 -0.000 0.000 0.314 206 V C -0.158 175.949 176.094 0.022 0.000 1.099 206 V CA -0.771 61.548 62.300 0.031 0.000 0.989 206 V CB 2.253 34.092 31.823 0.027 0.000 1.040 206 V HN -0.078 nan 8.190 nan 0.000 0.434 207 D N 1.096 121.507 120.400 0.019 0.000 2.323 207 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 207 D C 0.456 176.769 176.300 0.022 0.000 0.973 207 D CA 0.794 54.810 54.000 0.026 0.000 0.890 207 D CB 0.565 41.389 40.800 0.040 0.000 1.011 207 D HN 0.608 nan 8.370 nan 0.000 0.499 208 R N 0.211 120.719 120.500 0.014 0.000 2.584 208 R HA 0.560 4.900 4.340 -0.000 0.000 0.276 208 R C -1.366 174.937 176.300 0.005 0.000 1.046 208 R CA -0.555 55.551 56.100 0.011 0.000 0.906 208 R CB 3.059 33.365 30.300 0.011 0.000 1.215 208 R HN -0.230 nan 8.270 nan 0.000 0.449 209 V N 3.499 123.417 119.914 0.007 0.000 2.444 209 V HA 0.498 4.618 4.120 -0.000 0.000 0.294 209 V C -0.071 176.027 176.094 0.006 0.000 1.022 209 V CA -0.722 61.580 62.300 0.004 0.000 0.850 209 V CB 1.768 33.594 31.823 0.005 0.000 0.992 209 V HN 0.613 nan 8.190 nan 0.000 0.426 210 V N 3.385 123.303 119.914 0.006 0.000 3.074 210 V HA 0.799 4.919 4.120 -0.000 0.000 0.314 210 V C -2.842 173.256 176.094 0.007 0.000 1.117 210 V CA -3.047 59.258 62.300 0.007 0.000 1.014 210 V CB 2.053 33.882 31.823 0.009 0.000 1.057 210 V HN 0.614 nan 8.190 nan 0.000 0.438 211 P HA 0.219 nan 4.420 nan 0.000 0.268 211 P C -0.516 176.789 177.300 0.008 0.000 1.208 211 P CA -0.095 63.009 63.100 0.006 0.000 0.777 211 P CB 0.229 31.932 31.700 0.005 0.000 0.875 212 R N 1.492 121.996 120.500 0.007 0.000 2.537 212 R HA 0.253 4.593 4.340 -0.000 0.000 0.281 212 R C 1.429 177.735 176.300 0.009 0.000 0.988 212 R CA 1.290 57.396 56.100 0.009 0.000 1.077 212 R CB -0.818 29.486 30.300 0.007 0.000 0.932 212 R HN 0.898 nan 8.270 nan 0.000 0.409 213 G N 2.025 110.833 108.800 0.013 0.000 2.176 213 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 213 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 213 G C 0.551 175.457 174.900 0.010 0.000 0.979 213 G CA 0.156 45.261 45.100 0.010 0.000 0.641 213 G HN 0.653 nan 8.290 nan 0.000 0.530 214 Q N -0.204 119.605 119.800 0.014 0.000 2.194 214 Q HA 0.336 4.675 4.340 -0.000 0.000 0.214 214 Q C 2.409 178.424 176.000 0.025 0.000 0.838 214 Q CA 0.373 56.185 55.803 0.015 0.000 0.972 214 Q CB 0.672 29.416 28.738 0.010 0.000 1.131 214 Q HN 0.464 nan 8.270 nan 0.000 0.498 215 G N 0.844 109.665 108.800 0.035 0.000 2.446 215 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 215 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 215 G C 1.403 176.349 174.900 0.077 0.000 1.168 215 G CA 0.862 45.993 45.100 0.051 0.000 0.771 215 G HN 0.207 nan 8.290 nan 0.000 0.551 216 V N 1.606 121.571 119.914 0.086 0.000 2.343 216 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 216 V C 3.341 179.498 176.094 0.104 0.000 1.051 216 V CA 2.046 64.421 62.300 0.125 0.000 1.036 216 V CB -0.905 30.950 31.823 0.053 0.000 0.654 216 V HN 0.494 nan 8.190 nan 0.000 0.451 217 A N -0.041 122.810 122.820 0.052 0.000 1.933 217 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 217 A C 2.421 180.021 177.584 0.028 0.000 1.175 217 A CA 2.125 54.182 52.037 0.033 0.000 0.628 217 A CB -0.731 18.278 19.000 0.015 0.000 0.814 217 A HN 0.579 nan 8.150 nan 0.000 0.444 218 A N -0.595 122.242 122.820 0.029 0.000 1.898 218 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 218 A C 2.221 179.806 177.584 0.002 0.000 1.181 218 A CA 1.711 53.756 52.037 0.013 0.000 0.620 218 A CB -0.913 18.096 19.000 0.014 0.000 0.819 218 A HN 0.385 nan 8.150 nan 0.000 0.442 219 V N 0.449 120.379 119.914 0.027 0.000 2.343 219 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 219 V C 2.523 178.585 176.094 -0.053 0.000 1.051 219 V CA 2.137 64.431 62.300 -0.010 0.000 1.036 219 V CB -0.734 31.131 31.823 0.070 0.000 0.654 219 V HN 0.529 nan 8.190 nan 0.000 0.451 220 E N -0.228 119.986 120.200 0.025 0.000 2.153 220 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 220 E C 2.189 178.748 176.600 -0.069 0.000 0.988 220 E CA 1.368 57.763 56.400 -0.008 0.000 0.811 220 E CB -0.183 29.544 29.700 0.046 0.000 0.746 220 E HN 0.623 nan 8.360 nan 0.000 0.466 221 Q N 0.804 120.574 119.800 -0.050 0.000 2.046 221 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 221 Q C 2.210 178.158 176.000 -0.086 0.000 0.975 221 Q CA 1.215 56.986 55.803 -0.054 0.000 0.836 221 Q CB -0.297 28.424 28.738 -0.028 0.000 0.896 221 Q HN 0.081 nan 8.270 nan 0.000 0.428 222 V N 0.545 120.395 119.914 -0.106 0.000 2.332 222 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 222 V C 2.258 178.199 176.094 -0.256 0.000 1.055 222 V CA 1.892 64.106 62.300 -0.142 0.000 1.038 222 V CB -0.578 31.153 31.823 -0.153 0.000 0.651 222 V HN 0.399 nan 8.190 nan 0.000 0.450 223 I N -0.447 119.901 120.570 -0.369 0.000 2.163 223 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 223 I C 2.762 178.645 176.117 -0.389 0.000 1.085 223 I CA 1.922 62.848 61.300 -0.623 0.000 1.347 223 I CB -0.506 37.131 38.000 -0.606 0.000 1.044 223 I HN 0.236 nan 8.210 nan 0.000 0.408 224 R N 1.260 121.627 120.500 -0.221 0.000 2.080 224 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 224 R C 2.175 178.420 176.300 -0.092 0.000 1.137 224 R CA 1.994 58.015 56.100 -0.131 0.000 0.943 224 R CB -0.180 30.070 30.300 -0.083 0.000 0.846 224 R HN 0.416 nan 8.270 nan 0.000 0.431 225 E N 0.176 120.330 120.200 -0.077 0.000 2.038 225 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 225 E C 2.069 178.662 176.600 -0.012 0.000 1.000 225 E CA 1.993 58.374 56.400 -0.031 0.000 0.803 225 E CB -0.143 29.549 29.700 -0.014 0.000 0.750 225 E HN 0.495 nan 8.360 nan 0.000 0.448 226 S N 1.359 117.042 115.700 -0.029 0.000 2.368 226 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 226 S C 1.800 176.420 174.600 0.033 0.000 1.030 226 S CA 0.983 59.202 58.200 0.032 0.000 0.999 226 S CB -0.261 62.990 63.200 0.086 0.000 0.844 226 S HN 0.107 nan 8.310 nan 0.000 0.459 227 K N 1.596 121.991 120.400 -0.008 0.000 2.360 227 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 227 K C 2.091 178.691 176.600 0.000 0.000 1.046 227 K CA 1.185 57.474 56.287 0.004 0.000 0.940 227 K CB -0.214 32.251 32.500 -0.057 0.000 0.748 227 K HN 0.653 nan 8.250 nan 0.000 0.465 228 R N 0.584 121.088 120.500 0.006 0.000 2.320 228 R HA 0.007 4.347 4.340 -0.000 0.000 0.211 228 R C 0.171 176.497 176.300 0.042 0.000 0.931 228 R CA 0.866 56.977 56.100 0.018 0.000 1.071 228 R CB -0.103 30.205 30.300 0.014 0.000 1.025 228 R HN -0.030 nan 8.270 nan 0.000 0.495 229 T N -2.730 111.855 114.554 0.053 0.000 4.205 229 T HA 0.235 4.585 4.350 -0.000 0.000 0.219 229 T C -2.211 172.550 174.700 0.101 0.000 0.975 229 T CA -1.096 61.056 62.100 0.087 0.000 1.484 229 T CB 1.344 70.275 68.868 0.105 0.000 0.805 229 T HN -0.116 nan 8.240 nan 0.000 0.616 230 P HA -0.084 nan 4.420 nan 0.000 0.216 230 P C 1.066 178.369 177.300 0.006 0.000 1.153 230 P CA 1.299 64.381 63.100 -0.029 0.000 0.844 230 P CB 0.019 31.604 31.700 -0.192 0.000 0.787 231 H N 0.219 119.348 119.070 0.098 0.000 2.357 231 H HA 0.039 4.595 4.556 -0.000 0.000 0.301 231 H C 2.234 177.601 175.328 0.066 0.000 1.082 231 H CA 1.478 57.568 56.048 0.071 0.000 1.342 231 H CB -0.595 29.192 29.762 0.042 0.000 1.389 231 H HN 0.110 nan 8.280 nan 0.000 0.511 232 A N 1.356 124.292 122.820 0.193 0.000 1.933 232 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 232 A C 2.117 179.763 177.584 0.103 0.000 1.175 232 A CA 1.268 53.378 52.037 0.121 0.000 0.628 232 A CB -0.987 18.081 19.000 0.113 0.000 0.814 232 A HN 0.726 nan 8.150 nan 0.000 0.444 233 W N 0.860 122.143 121.300 -0.028 0.000 2.355 233 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 233 W C 2.216 178.676 176.519 -0.100 0.000 1.206 233 W CA 2.046 59.343 57.345 -0.080 0.000 1.284 233 W CB -0.487 28.924 29.460 -0.082 0.000 1.145 233 W HN 0.411 nan 8.180 nan 0.000 0.502 234 A N 1.330 124.167 122.820 0.029 0.000 1.908 234 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 234 A C 2.225 179.710 177.584 -0.166 0.000 1.181 234 A CA 3.028 55.018 52.037 -0.078 0.000 0.627 234 A CB -1.403 17.632 19.000 0.058 0.000 0.818 234 A HN 0.377 nan 8.150 nan 0.000 0.445 235 A N -1.005 121.760 122.820 -0.092 0.000 1.883 235 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 235 A C 2.207 179.681 177.584 -0.184 0.000 1.186 235 A CA 2.372 54.349 52.037 -0.100 0.000 0.624 235 A CB -0.544 18.430 19.000 -0.043 0.000 0.822 235 A HN 0.598 nan 8.150 nan 0.000 0.444 236 M N -0.510 118.936 119.600 -0.257 0.000 2.108 236 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 236 M C 1.998 178.039 176.300 -0.431 0.000 1.066 236 M CA 1.873 56.971 55.300 -0.335 0.000 1.107 236 M CB -0.417 31.936 32.600 -0.412 0.000 1.356 236 M HN 0.401 nan 8.290 nan 0.000 0.406 237 Q N 0.006 119.454 119.800 -0.587 0.000 2.119 237 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 237 Q C 2.106 177.922 176.000 -0.305 0.000 0.972 237 Q CA 1.789 57.268 55.803 -0.541 0.000 0.847 237 Q CB -0.712 27.659 28.738 -0.611 0.000 0.903 237 Q HN 0.709 nan 8.270 nan 0.000 0.433 238 Q N -0.034 119.626 119.800 -0.232 0.000 2.084 238 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 238 Q C 2.255 178.177 176.000 -0.130 0.000 0.978 238 Q CA 1.480 57.196 55.803 -0.146 0.000 0.844 238 Q CB -0.079 28.595 28.738 -0.106 0.000 0.898 238 Q HN 0.178 nan 8.270 nan 0.000 0.426 239 V N 1.026 120.852 119.914 -0.146 0.000 2.358 239 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 239 V C 2.181 178.204 176.094 -0.119 0.000 1.047 239 V CA 1.789 64.018 62.300 -0.118 0.000 1.035 239 V CB -0.547 31.205 31.823 -0.117 0.000 0.658 239 V HN 0.299 nan 8.190 nan 0.000 0.452 240 R N 0.128 120.529 120.500 -0.166 0.000 2.091 240 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 240 R C 2.281 178.521 176.300 -0.100 0.000 1.136 240 R CA 1.906 57.916 56.100 -0.150 0.000 0.959 240 R CB -0.400 29.760 30.300 -0.233 0.000 0.856 240 R HN 0.626 nan 8.270 nan 0.000 0.437 241 E N 0.709 120.844 120.200 -0.108 0.000 2.160 241 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 241 E C 1.726 178.304 176.600 -0.036 0.000 0.991 241 E CA 1.600 57.962 56.400 -0.063 0.000 0.810 241 E CB -0.091 29.568 29.700 -0.069 0.000 0.742 241 E HN 0.483 nan 8.360 nan 0.000 0.466 242 M N -1.213 118.360 119.600 -0.045 0.000 2.419 242 M HA 0.236 4.716 4.480 -0.000 0.000 0.252 242 M C 1.011 177.294 176.300 -0.027 0.000 1.143 242 M CA 0.344 55.625 55.300 -0.031 0.000 0.985 242 M CB 0.535 33.114 32.600 -0.035 0.000 1.489 242 M HN -0.045 nan 8.290 nan 0.000 0.484 243 T N -3.357 111.180 114.554 -0.028 0.000 3.359 243 T HA 0.144 4.494 4.350 -0.000 0.000 0.160 243 T C 1.515 176.210 174.700 -0.008 0.000 0.924 243 T CA 0.741 62.828 62.100 -0.022 0.000 0.951 243 T CB -0.404 68.444 68.868 -0.034 0.000 1.404 243 T HN 0.247 nan 8.240 nan 0.000 0.309 244 T N 0.637 115.186 114.554 -0.009 0.000 3.060 244 T HA 0.602 4.952 4.350 -0.000 0.000 0.249 244 T C 1.022 175.760 174.700 0.063 0.000 1.079 244 T CA 0.245 62.354 62.100 0.015 0.000 1.013 244 T CB -0.558 68.313 68.868 0.005 0.000 0.975 244 T HN 0.790 nan 8.240 nan 0.000 0.518 245 A N 1.753 124.612 122.820 0.065 0.000 2.561 245 A HA 0.458 4.778 4.320 -0.000 0.000 0.234 245 A C 0.427 178.143 177.584 0.219 0.000 1.055 245 A CA -0.347 51.790 52.037 0.167 0.000 0.756 245 A CB -0.094 18.948 19.000 0.070 0.000 0.986 245 A HN 0.379 nan 8.150 nan 0.000 0.505 246 V N 5.709 125.837 119.914 0.356 0.000 2.439 246 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 246 V C -1.972 174.270 176.094 0.246 0.000 1.040 246 V CA -0.928 61.458 62.300 0.143 0.000 1.002 246 V CB 0.626 32.373 31.823 -0.127 0.000 1.000 246 V HN 0.765 nan 8.190 nan 0.000 0.477 247 P HA 0.088 nan 4.420 nan 0.000 0.271 247 P C 0.594 177.860 177.300 -0.058 0.000 1.220 247 P CA -0.355 62.793 63.100 0.081 0.000 0.768 247 P CB 0.845 32.554 31.700 0.016 0.000 0.848 248 L N 4.170 125.222 121.223 -0.284 0.000 2.042 248 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 248 L C 2.084 178.783 176.870 -0.286 0.000 1.076 248 L CA 1.928 56.375 54.840 -0.654 0.000 0.749 248 L CB -1.125 40.470 42.059 -0.774 0.000 0.893 248 L HN 0.465 nan 8.230 nan 0.000 0.432 249 E N -0.002 120.098 120.200 -0.167 0.000 2.118 249 E HA -0.333 4.017 4.350 -0.000 0.000 0.195 249 E C 1.970 178.520 176.600 -0.083 0.000 0.992 249 E CA 1.900 58.239 56.400 -0.102 0.000 0.804 249 E CB -0.294 29.367 29.700 -0.064 0.000 0.741 249 E HN 0.783 nan 8.360 nan 0.000 0.458 250 E N -0.104 120.049 120.200 -0.077 0.000 2.051 250 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 250 E C 2.377 178.936 176.600 -0.069 0.000 0.991 250 E CA 1.474 57.840 56.400 -0.056 0.000 0.799 250 E CB -0.075 29.599 29.700 -0.043 0.000 0.748 250 E HN 0.350 nan 8.360 nan 0.000 0.449 251 M N -0.317 119.218 119.600 -0.109 0.000 2.229 251 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 251 M C 2.173 178.420 176.300 -0.089 0.000 1.063 251 M CA 0.932 56.162 55.300 -0.117 0.000 1.114 251 M CB -0.056 32.447 32.600 -0.162 0.000 1.387 251 M HN 0.215 nan 8.290 nan 0.000 0.420 252 M N -0.625 118.920 119.600 -0.093 0.000 2.319 252 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 252 M C 1.947 178.228 176.300 -0.031 0.000 1.068 252 M CA 1.425 56.686 55.300 -0.066 0.000 1.118 252 M CB -0.853 31.701 32.600 -0.076 0.000 1.395 252 M HN 0.261 nan 8.290 nan 0.000 0.435 253 R N 0.085 120.567 120.500 -0.030 0.000 2.115 253 R HA 0.058 4.398 4.340 -0.000 0.000 0.226 253 R C 2.087 178.388 176.300 0.002 0.000 1.100 253 R CA 0.894 56.985 56.100 -0.014 0.000 0.980 253 R CB -0.151 30.138 30.300 -0.019 0.000 0.875 253 R HN 0.328 nan 8.270 nan 0.000 0.445 254 I N 0.693 121.267 120.570 0.006 0.000 2.493 254 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 254 I C 2.520 178.697 176.117 0.099 0.000 1.160 254 I CA 1.472 62.797 61.300 0.041 0.000 1.445 254 I CB -0.565 37.467 38.000 0.053 0.000 1.086 254 I HN 0.311 nan 8.210 nan 0.000 0.433 255 T N -1.579 113.019 114.554 0.072 0.000 2.788 255 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 255 T C 1.722 176.539 174.700 0.195 0.000 1.044 255 T CA 0.985 63.163 62.100 0.130 0.000 1.139 255 T CB -0.248 68.646 68.868 0.042 0.000 0.867 255 T HN 0.250 nan 8.240 nan 0.000 0.454 256 E N 1.332 121.593 120.200 0.102 0.000 2.058 256 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 256 E C 2.283 178.920 176.600 0.062 0.000 0.997 256 E CA 1.230 57.674 56.400 0.074 0.000 0.801 256 E CB -0.423 29.294 29.700 0.029 0.000 0.746 256 E HN 0.624 nan 8.360 nan 0.000 0.450 257 I N -0.356 120.240 120.570 0.043 0.000 2.226 257 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 257 I C 2.442 178.565 176.117 0.010 0.000 1.100 257 I CA 1.122 62.406 61.300 -0.026 0.000 1.374 257 I CB -0.336 37.604 38.000 -0.100 0.000 1.057 257 I HN 0.189 nan 8.210 nan 0.000 0.413 258 W N 0.976 122.253 121.300 -0.038 0.000 2.355 258 W HA -0.220 4.440 4.660 -0.000 0.000 0.309 258 W C 2.531 179.047 176.519 -0.004 0.000 1.206 258 W CA 1.706 59.074 57.345 0.039 0.000 1.284 258 W CB -0.460 29.068 29.460 0.113 0.000 1.145 258 W HN -0.094 nan 8.180 nan 0.000 0.502 259 V N 1.241 121.248 119.914 0.155 0.000 2.343 259 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 259 V C 1.914 177.887 176.094 -0.202 0.000 1.051 259 V CA 2.781 65.027 62.300 -0.090 0.000 1.036 259 V CB -0.758 31.160 31.823 0.158 0.000 0.654 259 V HN 0.073 nan 8.190 nan 0.000 0.451 260 D N -0.451 119.883 120.400 -0.110 0.000 2.149 260 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 260 D C 2.226 178.426 176.300 -0.167 0.000 0.990 260 D CA 1.965 55.897 54.000 -0.114 0.000 0.839 260 D CB -0.333 40.420 40.800 -0.079 0.000 0.948 260 D HN 0.480 nan 8.370 nan 0.000 0.460 261 T N 0.223 114.642 114.554 -0.226 0.000 2.851 261 T HA 0.006 4.356 4.350 -0.000 0.000 0.262 261 T C 2.008 176.532 174.700 -0.294 0.000 1.043 261 T CA 1.160 63.121 62.100 -0.232 0.000 1.140 261 T CB -0.180 68.554 68.868 -0.223 0.000 0.872 261 T HN 0.163 nan 8.240 nan 0.000 0.446 262 A N 1.995 124.504 122.820 -0.518 0.000 1.940 262 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 262 A C 2.176 179.566 177.584 -0.324 0.000 1.176 262 A CA 1.292 52.985 52.037 -0.573 0.000 0.631 262 A CB -0.572 17.745 19.000 -1.138 0.000 0.814 262 A HN 0.321 nan 8.150 nan 0.000 0.446 263 M N -0.244 119.197 119.600 -0.266 0.000 2.632 263 M HA -0.073 4.407 4.480 -0.000 0.000 0.256 263 M C 1.271 177.508 176.300 -0.104 0.000 1.080 263 M CA 0.999 56.209 55.300 -0.150 0.000 1.084 263 M CB -0.916 31.617 32.600 -0.112 0.000 1.439 263 M HN 0.548 nan 8.290 nan 0.000 0.509 264 Q N -0.105 119.628 119.800 -0.112 0.000 2.247 264 Q HA 0.281 4.621 4.340 -0.000 0.000 0.204 264 Q C 0.036 176.005 176.000 -0.052 0.000 0.872 264 Q CA -0.238 55.521 55.803 -0.073 0.000 0.951 264 Q CB 0.597 29.291 28.738 -0.073 0.000 1.099 264 Q HN 0.422 nan 8.270 nan 0.000 0.501 265 L N 1.745 122.935 121.223 -0.055 0.000 2.559 265 L HA 0.042 4.382 4.340 -0.000 0.000 0.274 265 L C 1.020 177.887 176.870 -0.004 0.000 1.205 265 L CA -0.186 54.646 54.840 -0.013 0.000 0.907 265 L CB 0.224 42.285 42.059 0.002 0.000 1.153 265 L HN 0.139 nan 8.230 nan 0.000 0.490 266 G N 1.591 110.397 108.800 0.009 0.000 2.621 266 G HA2 0.067 4.027 3.960 -0.000 0.000 0.271 266 G HA3 0.067 4.027 3.960 -0.000 0.000 0.271 266 G C 0.660 175.564 174.900 0.006 0.000 1.236 266 G CA -0.333 44.771 45.100 0.006 0.000 0.958 266 G HN 0.729 nan 8.290 nan 0.000 0.512 267 E N -0.374 119.828 120.200 0.002 0.000 2.110 267 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 267 E C 2.233 178.831 176.600 -0.003 0.000 0.988 267 E CA 1.473 57.872 56.400 -0.002 0.000 0.804 267 E CB -0.093 29.605 29.700 -0.003 0.000 0.745 267 E HN 0.563 nan 8.360 nan 0.000 0.458 268 K N -0.426 119.977 120.400 0.006 0.000 2.057 268 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 268 K C 2.210 178.814 176.600 0.007 0.000 1.049 268 K CA 1.543 57.835 56.287 0.008 0.000 0.931 268 K CB -0.184 32.328 32.500 0.020 0.000 0.714 268 K HN 0.043 nan 8.250 nan 0.000 0.440 269 S N 1.276 116.992 115.700 0.028 0.000 2.368 269 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 269 S C 1.855 176.412 174.600 -0.072 0.000 1.030 269 S CA 1.172 59.395 58.200 0.038 0.000 0.999 269 S CB -0.222 63.053 63.200 0.124 0.000 0.844 269 S HN 0.253 nan 8.310 nan 0.000 0.459 270 L N 0.871 122.069 121.223 -0.042 0.000 2.017 270 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 270 L C 2.759 179.579 176.870 -0.083 0.000 1.073 270 L CA 1.304 56.108 54.840 -0.060 0.000 0.745 270 L CB -0.471 41.574 42.059 -0.024 0.000 0.894 270 L HN 0.226 nan 8.230 nan 0.000 0.432 271 R N -0.629 119.836 120.500 -0.060 0.000 2.091 271 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 271 R C 2.285 178.534 176.300 -0.085 0.000 1.136 271 R CA 1.900 57.966 56.100 -0.056 0.000 0.959 271 R CB -0.626 29.655 30.300 -0.032 0.000 0.856 271 R HN 0.365 nan 8.270 nan 0.000 0.437 272 T N 1.213 115.701 114.554 -0.110 0.000 2.746 272 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 272 T C 1.862 176.403 174.700 -0.264 0.000 1.039 272 T CA 1.438 63.450 62.100 -0.147 0.000 1.142 272 T CB -0.089 68.705 68.868 -0.123 0.000 0.866 272 T HN 0.191 nan 8.240 nan 0.000 0.444 273 M N 0.973 120.338 119.600 -0.391 0.000 2.117 273 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 273 M C 2.060 178.250 176.300 -0.183 0.000 1.065 273 M CA 1.301 56.362 55.300 -0.400 0.000 1.114 273 M CB -0.405 31.975 32.600 -0.367 0.000 1.361 273 M HN 0.064 nan 8.290 nan 0.000 0.408 274 D N 0.071 120.395 120.400 -0.127 0.000 2.104 274 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 274 D C 1.979 178.239 176.300 -0.066 0.000 0.994 274 D CA 1.258 55.212 54.000 -0.077 0.000 0.830 274 D CB -0.383 40.384 40.800 -0.056 0.000 0.959 274 D HN 0.312 nan 8.370 nan 0.000 0.452 275 R N 0.046 120.505 120.500 -0.069 0.000 2.081 275 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 275 R C 2.286 178.561 176.300 -0.043 0.000 1.131 275 R CA 0.689 56.760 56.100 -0.047 0.000 0.960 275 R CB -0.385 29.891 30.300 -0.040 0.000 0.856 275 R HN 0.098 nan 8.270 nan 0.000 0.436 276 L N 0.641 121.828 121.223 -0.060 0.000 2.012 276 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 276 L C 2.112 178.967 176.870 -0.025 0.000 1.073 276 L CA 1.563 56.383 54.840 -0.033 0.000 0.748 276 L CB -0.511 41.524 42.059 -0.040 0.000 0.891 276 L HN 0.004 nan 8.230 nan 0.000 0.431 277 V N -0.218 119.672 119.914 -0.041 0.000 2.255 277 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 277 V C 2.735 178.812 176.094 -0.028 0.000 1.051 277 V CA 2.210 64.490 62.300 -0.034 0.000 1.018 277 V CB -0.649 31.147 31.823 -0.045 0.000 0.641 277 V HN 0.451 nan 8.190 nan 0.000 0.445 278 R N -0.210 120.272 120.500 -0.029 0.000 2.080 278 R HA -0.196 4.143 4.340 -0.000 0.000 0.236 278 R C 2.469 178.758 176.300 -0.019 0.000 1.137 278 R CA 1.748 57.834 56.100 -0.023 0.000 0.943 278 R CB -0.756 29.530 30.300 -0.023 0.000 0.846 278 R HN 0.550 nan 8.270 nan 0.000 0.431 279 A N 1.097 123.907 122.820 -0.016 0.000 1.873 279 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 279 A C 1.197 178.774 177.584 -0.012 0.000 1.193 279 A CA 1.219 53.249 52.037 -0.011 0.000 0.629 279 A CB -0.468 18.529 19.000 -0.005 0.000 0.826 279 A HN 0.374 nan 8.150 nan 0.000 0.447 280 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 280 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 280 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 280 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 280 Q HN 0.000 nan 8.270 nan 0.000 0.481