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 2wwd_1_A DATA FIRST_RESID 37 DATA SEQUENCE NAAAYWDGDY YVKDDGSKAQ SEWIFDNYYK AWFYINSDGR YSQNEWHGNY DATA SEQUENCE YLKSGGYMAQ NEWIYDSNYK SWFYLKSDGA YAHQEWQLIG NKWYYFKKWG DATA SEQUENCE YMAKSQWQGS YFLNGQGAMI QNEWLYDPAY SAYFYLKSDG TYANQEWQKV DATA SEQUENCE GGKWYYFKKW GYMARNEWQG NYYLTGSGAM ATDEVIMDGA RYIFAASGEL DATA SEQUENCE KEKKDLNVGW VHRDGKRYFF NNREEQVGTE HAKKIIDISE HNGRINDWKK DATA SEQUENCE VIDENEVDGV IVRLGYSGKE DKELAHNIKE LNRLGIPYGV YLYTYAENET DATA SEQUENCE DAENDAKQTI ELIKKYNMNL SYPIYYDVEN WEYVNKSKRA PSDTDTWVKI DATA SEQUENCE INKYMDTMKQ AGYQNVYVYS YRSLLQTRLK HPDILKHVNW VAAYTNALEW DATA SEQUENCE ENPYYSGEKG WQYTSSEYMK GIQGRVDVSV WY 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.489 175.510 -0.035 0.000 1.280 37 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 37 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 38 A N 0.438 123.258 122.820 0.001 0.000 2.475 38 A HA 0.750 5.081 4.320 0.020 0.000 0.300 38 A C -1.365 176.332 177.584 0.188 0.000 1.089 38 A CA 0.228 52.296 52.037 0.051 0.000 0.948 38 A CB -0.007 19.040 19.000 0.078 0.000 1.508 38 A HN 0.638 nan 8.150 nan 0.000 0.385 39 A N 1.037 123.958 122.820 0.168 0.000 2.556 39 A HA 1.020 5.352 4.320 0.020 0.000 0.294 39 A C 0.568 178.182 177.584 0.049 0.000 1.091 39 A CA -0.006 52.069 52.037 0.064 0.000 0.704 39 A CB 0.911 19.914 19.000 0.004 0.000 1.300 39 A HN 2.677 nan 8.150 nan 0.000 0.406 40 A N -0.092 122.624 122.820 -0.173 0.000 2.203 40 A HA 0.105 4.437 4.320 0.020 0.000 0.279 40 A C -0.228 177.209 177.584 -0.245 0.000 1.396 40 A CA 1.866 53.752 52.037 -0.251 0.000 0.747 40 A CB -2.289 16.698 19.000 -0.021 0.000 1.151 40 A HN 2.387 nan 8.150 nan 0.000 0.345 41 Y N -4.010 115.849 120.300 -0.735 0.000 2.581 41 Y HA 0.676 5.238 4.550 0.020 0.000 0.337 41 Y C -0.684 174.838 175.900 -0.629 0.000 1.108 41 Y CA -2.354 55.452 58.100 -0.490 0.000 1.033 41 Y CB 0.514 38.827 38.460 -0.244 0.000 1.318 41 Y HN 0.250 nan 8.280 nan 0.000 0.459 42 W N 2.463 123.739 121.300 -0.041 0.000 2.322 42 W HA 0.376 5.049 4.660 0.020 0.000 0.307 42 W C -0.412 176.167 176.519 0.100 0.000 1.220 42 W CA 0.151 57.494 57.345 -0.003 0.000 1.210 42 W CB 1.148 30.639 29.460 0.051 0.000 1.223 42 W HN 0.584 nan 8.180 nan 0.000 0.511 43 D N 2.915 123.464 120.400 0.248 0.000 2.514 43 D HA 0.374 5.026 4.640 0.020 0.000 0.267 43 D C 0.900 177.397 176.300 0.327 0.000 1.165 43 D CA 0.752 54.912 54.000 0.267 0.000 0.958 43 D CB -0.128 40.760 40.800 0.145 0.000 0.992 43 D HN 0.556 nan 8.370 nan 0.000 0.506 44 G N 3.574 112.560 108.800 0.310 0.000 2.543 44 G HA2 -0.357 3.615 3.960 0.020 0.000 0.286 44 G HA3 -0.357 3.615 3.960 0.020 0.000 0.286 44 G C 0.787 175.894 174.900 0.345 0.000 1.153 44 G CA 0.334 45.599 45.100 0.276 0.000 0.968 44 G HN 0.468 nan 8.290 nan 0.000 0.544 45 D N 0.474 121.040 120.400 0.277 0.000 2.347 45 D HA 0.194 4.846 4.640 0.020 0.000 0.213 45 D C 0.805 177.182 176.300 0.129 0.000 0.985 45 D CA 0.714 54.796 54.000 0.137 0.000 0.879 45 D CB 0.009 40.636 40.800 -0.289 0.000 0.919 45 D HN 0.403 nan 8.370 nan 0.000 0.526 46 Y N -0.603 119.851 120.300 0.257 0.000 2.354 46 Y HA 0.328 4.890 4.550 0.020 0.000 0.322 46 Y C -0.249 175.676 175.900 0.042 0.000 1.253 46 Y CA -0.930 57.239 58.100 0.116 0.000 1.272 46 Y CB 0.843 39.300 38.460 -0.004 0.000 1.255 46 Y HN -0.192 nan 8.280 nan 0.000 0.500 47 Y N 0.718 120.883 120.300 -0.226 0.000 2.391 47 Y HA 0.611 5.173 4.550 0.020 0.000 0.341 47 Y C -1.368 174.212 175.900 -0.533 0.000 0.965 47 Y CA -1.204 56.491 58.100 -0.675 0.000 1.067 47 Y CB 1.249 39.046 38.460 -1.104 0.000 1.199 47 Y HN 0.349 nan 8.280 nan 0.000 0.450 48 V N 7.054 126.215 119.914 -1.255 0.000 2.383 48 V HA 0.337 4.468 4.120 0.020 0.000 0.275 48 V C -0.051 175.527 176.094 -0.861 0.000 1.036 48 V CA -0.853 60.882 62.300 -0.941 0.000 0.889 48 V CB 1.096 32.221 31.823 -1.164 0.000 0.985 48 V HN 0.750 nan 8.190 nan 0.000 0.459 49 K N 2.489 122.664 120.400 -0.375 0.000 2.140 49 K HA 0.192 4.523 4.320 0.020 0.000 0.237 49 K C 0.996 177.528 176.600 -0.113 0.000 1.045 49 K CA -0.579 55.625 56.287 -0.138 0.000 0.896 49 K CB 0.379 32.867 32.500 -0.021 0.000 1.122 49 K HN 0.607 nan 8.250 nan 0.000 0.503 50 D N 1.551 121.941 120.400 -0.016 0.000 2.126 50 D HA -0.217 4.434 4.640 0.020 0.000 0.190 50 D C 1.115 177.406 176.300 -0.016 0.000 1.001 50 D CA 2.127 56.126 54.000 -0.002 0.000 0.841 50 D CB -0.233 40.584 40.800 0.030 0.000 0.949 50 D HN 0.579 nan 8.370 nan 0.000 0.446 51 D N -0.317 120.074 120.400 -0.016 0.000 2.084 51 D HA -0.044 4.608 4.640 0.020 0.000 0.231 51 D C 1.602 177.883 176.300 -0.032 0.000 1.023 51 D CA 1.780 55.770 54.000 -0.018 0.000 0.934 51 D CB -0.688 40.104 40.800 -0.014 0.000 1.205 51 D HN 0.305 nan 8.370 nan 0.000 0.485 52 G N -1.664 107.107 108.800 -0.048 0.000 4.657 52 G HA2 0.237 4.208 3.960 0.020 0.000 0.213 52 G HA3 0.237 4.208 3.960 0.020 0.000 0.213 52 G C -0.284 174.566 174.900 -0.083 0.000 0.912 52 G CA 0.239 45.304 45.100 -0.058 0.000 0.815 52 G HN 0.637 nan 8.290 nan 0.000 0.384 53 S N 0.367 116.016 115.700 -0.086 0.000 2.654 53 S HA 0.710 5.192 4.470 0.020 0.000 0.283 53 S C -0.133 174.394 174.600 -0.121 0.000 1.180 53 S CA -0.755 57.395 58.200 -0.084 0.000 1.021 53 S CB 2.128 65.297 63.200 -0.051 0.000 1.018 53 S HN 0.003 nan 8.310 nan 0.000 0.532 54 K N 1.316 121.654 120.400 -0.104 0.000 2.350 54 K HA 0.390 4.722 4.320 0.020 0.000 0.279 54 K C 0.479 177.043 176.600 -0.060 0.000 1.027 54 K CA -0.032 56.197 56.287 -0.097 0.000 0.969 54 K CB 0.888 33.357 32.500 -0.052 0.000 0.954 54 K HN 0.830 nan 8.250 nan 0.000 0.474 55 A N 2.997 125.786 122.820 -0.052 0.000 2.425 55 A HA 0.115 4.447 4.320 0.020 0.000 0.242 55 A C -0.007 177.529 177.584 -0.081 0.000 1.077 55 A CA 0.119 52.126 52.037 -0.051 0.000 0.781 55 A CB 0.342 19.316 19.000 -0.044 0.000 1.020 55 A HN 0.730 nan 8.150 nan 0.000 0.494 56 Q N 0.981 120.712 119.800 -0.115 0.000 2.313 56 Q HA 0.399 4.751 4.340 0.020 0.000 0.260 56 Q C -0.689 175.199 176.000 -0.187 0.000 0.972 56 Q CA -0.170 55.553 55.803 -0.133 0.000 0.886 56 Q CB 1.474 30.176 28.738 -0.061 0.000 1.373 56 Q HN 1.027 nan 8.270 nan 0.000 0.416 57 S N 2.487 118.004 115.700 -0.304 0.000 3.524 57 S HA -0.236 4.246 4.470 0.020 0.000 0.377 57 S C -0.746 173.662 174.600 -0.320 0.000 0.949 57 S CA 1.808 59.822 58.200 -0.309 0.000 1.264 57 S CB -1.486 61.703 63.200 -0.019 0.000 0.918 57 S HN 0.688 nan 8.310 nan 0.000 0.517 58 E N -1.374 118.397 120.200 -0.714 0.000 2.401 58 E HA 0.466 4.828 4.350 0.020 0.000 0.280 58 E C -1.105 175.252 176.600 -0.404 0.000 1.039 58 E CA -1.268 54.947 56.400 -0.308 0.000 0.814 58 E CB 0.589 30.243 29.700 -0.077 0.000 1.275 58 E HN 0.225 nan 8.360 nan 0.000 0.448 59 W N 2.060 123.420 121.300 0.100 0.000 2.272 59 W HA 0.444 5.115 4.660 0.020 0.000 0.318 59 W C 0.075 176.768 176.519 0.290 0.000 1.255 59 W CA -0.321 57.169 57.345 0.240 0.000 1.200 59 W CB 0.900 30.465 29.460 0.174 0.000 1.170 59 W HN 0.511 nan 8.180 nan 0.000 0.549 60 I N 0.738 121.634 120.570 0.544 0.000 2.647 60 I HA 0.585 4.767 4.170 0.020 0.000 0.295 60 I C -1.621 174.627 176.117 0.217 0.000 1.078 60 I CA -1.447 59.992 61.300 0.232 0.000 1.048 60 I CB 1.619 39.410 38.000 -0.349 0.000 1.239 60 I HN 0.277 nan 8.210 nan 0.000 0.421 61 F N 4.791 124.556 119.950 -0.308 0.000 2.411 61 F HA 0.490 5.029 4.527 0.020 0.000 0.352 61 F C -0.200 175.494 175.800 -0.177 0.000 1.123 61 F CA -0.292 57.354 58.000 -0.591 0.000 1.044 61 F CB 0.771 39.054 39.000 -1.194 0.000 1.135 61 F HN 0.658 nan 8.300 nan 0.000 0.461 62 D N 5.203 125.303 120.400 -0.501 0.000 2.280 62 D HA 0.096 4.748 4.640 0.020 0.000 0.243 62 D C 0.379 176.406 176.300 -0.455 0.000 1.129 62 D CA 0.051 53.950 54.000 -0.168 0.000 0.848 62 D CB 0.899 41.913 40.800 0.358 0.000 1.107 62 D HN 0.622 nan 8.370 nan 0.000 0.471 63 N N 2.883 121.519 118.700 -0.107 0.000 2.354 63 N HA -0.163 4.589 4.740 0.020 0.000 0.179 63 N C 1.397 176.925 175.510 0.029 0.000 1.021 63 N CA 0.387 53.447 53.050 0.016 0.000 0.887 63 N CB 0.039 38.616 38.487 0.151 0.000 0.974 63 N HN 0.574 nan 8.380 nan 0.000 0.437 64 Y N 1.055 121.295 120.300 -0.100 0.000 2.114 64 Y HA -0.224 4.338 4.550 0.020 0.000 0.284 64 Y C 1.608 177.393 175.900 -0.192 0.000 1.143 64 Y CA 1.648 59.635 58.100 -0.189 0.000 1.135 64 Y CB -0.491 37.770 38.460 -0.331 0.000 0.980 64 Y HN -0.034 nan 8.280 nan 0.000 0.499 65 Y N 0.329 120.655 120.300 0.043 0.000 2.516 65 Y HA 0.066 4.628 4.550 0.020 0.000 0.291 65 Y C 0.733 176.573 175.900 -0.099 0.000 1.131 65 Y CA 0.552 58.647 58.100 -0.008 0.000 1.281 65 Y CB -0.174 38.471 38.460 0.307 0.000 1.013 65 Y HN -0.108 nan 8.280 nan 0.000 0.554 66 K N -0.292 120.055 120.400 -0.088 0.000 3.257 66 K HA -0.135 4.197 4.320 0.020 0.000 0.270 66 K C -0.436 176.075 176.600 -0.148 0.000 0.984 66 K CA 0.945 57.151 56.287 -0.135 0.000 0.739 66 K CB -1.887 30.675 32.500 0.105 0.000 1.351 66 K HN 0.340 nan 8.250 nan 0.000 0.463 67 A N -0.380 122.142 122.820 -0.497 0.000 2.572 67 A HA 0.706 5.038 4.320 0.020 0.000 0.295 67 A C -1.133 176.267 177.584 -0.306 0.000 1.072 67 A CA -0.958 50.962 52.037 -0.196 0.000 0.691 67 A CB 0.856 19.818 19.000 -0.064 0.000 1.291 67 A HN 0.250 nan 8.150 nan 0.000 0.404 68 W N 0.068 121.395 121.300 0.046 0.000 2.303 68 W HA 0.658 5.330 4.660 0.020 0.000 0.334 68 W C -0.642 175.825 176.519 -0.087 0.000 1.197 68 W CA 0.368 57.831 57.345 0.198 0.000 1.262 68 W CB 0.895 30.497 29.460 0.238 0.000 1.153 68 W HN 0.467 nan 8.180 nan 0.000 0.596 69 F N 1.545 121.829 119.950 0.558 0.000 2.578 69 F HA 0.264 4.803 4.527 0.020 0.000 0.311 69 F C -0.930 174.956 175.800 0.144 0.000 1.094 69 F CA -1.347 56.821 58.000 0.280 0.000 0.923 69 F CB 1.321 40.422 39.000 0.169 0.000 1.230 69 F HN 0.137 nan 8.300 nan 0.000 0.450 70 Y N 4.541 124.703 120.300 -0.230 0.000 2.335 70 Y HA 0.581 5.142 4.550 0.020 0.000 0.339 70 Y C -0.859 174.827 175.900 -0.356 0.000 0.987 70 Y CA -1.092 56.541 58.100 -0.778 0.000 1.140 70 Y CB 0.554 38.086 38.460 -1.547 0.000 1.173 70 Y HN 0.293 nan 8.280 nan 0.000 0.486 71 I N 7.029 127.048 120.570 -0.918 0.000 2.325 71 I HA 0.091 4.273 4.170 0.020 0.000 0.291 71 I C 0.006 175.615 176.117 -0.847 0.000 1.019 71 I CA -0.545 60.387 61.300 -0.613 0.000 1.302 71 I CB -0.011 37.747 38.000 -0.404 0.000 1.401 71 I HN 0.715 nan 8.210 nan 0.000 0.485 72 N N 4.010 122.451 118.700 -0.432 0.000 2.327 72 N HA 0.045 4.797 4.740 0.020 0.000 0.257 72 N C 0.952 176.352 175.510 -0.182 0.000 1.281 72 N CA -0.142 52.763 53.050 -0.242 0.000 0.942 72 N CB 0.132 38.569 38.487 -0.082 0.000 1.199 72 N HN 0.489 nan 8.380 nan 0.000 0.532 73 S N -1.726 113.933 115.700 -0.068 0.000 2.474 73 S HA -0.149 4.333 4.470 0.020 0.000 0.235 73 S C 0.410 174.990 174.600 -0.033 0.000 0.997 73 S CA 1.081 59.258 58.200 -0.038 0.000 0.949 73 S CB -0.672 62.534 63.200 0.009 0.000 0.766 73 S HN 0.657 nan 8.310 nan 0.000 0.517 74 D N 1.249 121.620 120.400 -0.049 0.000 2.363 74 D HA 0.332 4.983 4.640 0.020 0.000 0.220 74 D C 1.526 177.821 176.300 -0.009 0.000 0.994 74 D CA 0.786 54.769 54.000 -0.028 0.000 0.890 74 D CB -0.302 40.461 40.800 -0.061 0.000 0.906 74 D HN 0.557 nan 8.370 nan 0.000 0.530 75 G N 0.466 109.226 108.800 -0.067 0.000 2.199 75 G HA2 -0.323 3.649 3.960 0.020 0.000 0.254 75 G HA3 -0.323 3.649 3.960 0.020 0.000 0.254 75 G C 0.321 175.038 174.900 -0.305 0.000 0.982 75 G CA -0.275 44.797 45.100 -0.046 0.000 0.632 75 G HN 0.303 nan 8.290 nan 0.000 0.529 76 R N -0.015 120.225 120.500 -0.435 0.000 2.500 76 R HA 0.539 4.891 4.340 0.020 0.000 0.277 76 R C 0.592 176.735 176.300 -0.261 0.000 1.026 76 R CA -0.499 55.292 56.100 -0.514 0.000 1.058 76 R CB 0.575 30.526 30.300 -0.581 0.000 1.078 76 R HN 0.528 nan 8.270 nan 0.000 0.509 77 Y N -0.504 119.731 120.300 -0.108 0.000 2.511 77 Y HA 0.147 4.709 4.550 0.020 0.000 0.332 77 Y C -0.295 175.554 175.900 -0.083 0.000 1.177 77 Y CA -0.720 57.363 58.100 -0.027 0.000 1.422 77 Y CB 0.469 38.998 38.460 0.116 0.000 1.271 77 Y HN 0.317 nan 8.280 nan 0.000 0.550 78 S N 4.702 120.434 115.700 0.052 0.000 2.565 78 S HA 0.326 4.808 4.470 0.020 0.000 0.276 78 S C -0.498 174.130 174.600 0.046 0.000 1.326 78 S CA -0.797 57.392 58.200 -0.018 0.000 1.045 78 S CB 0.735 63.943 63.200 0.013 0.000 0.918 78 S HN 0.767 nan 8.310 nan 0.000 0.505 79 Q N 0.974 120.737 119.800 -0.061 0.000 2.435 79 Q HA 0.486 4.838 4.340 0.020 0.000 0.282 79 Q C -1.071 174.835 176.000 -0.156 0.000 1.020 79 Q CA -1.130 54.636 55.803 -0.062 0.000 0.820 79 Q CB 0.716 29.500 28.738 0.078 0.000 1.436 79 Q HN 0.455 nan 8.270 nan 0.000 0.395 80 N N 0.598 119.166 118.700 -0.220 0.000 2.721 80 N HA -0.223 4.529 4.740 0.020 0.000 0.249 80 N C -1.295 174.052 175.510 -0.272 0.000 1.072 80 N CA 2.005 54.946 53.050 -0.181 0.000 0.710 80 N CB -1.006 37.468 38.487 -0.022 0.000 0.993 80 N HN 0.881 nan 8.380 nan 0.000 0.547 81 E N -1.988 117.829 120.200 -0.638 0.000 2.401 81 E HA 0.428 4.790 4.350 0.020 0.000 0.280 81 E C -1.278 174.987 176.600 -0.559 0.000 1.039 81 E CA -0.984 55.185 56.400 -0.386 0.000 0.814 81 E CB 0.622 30.256 29.700 -0.110 0.000 1.275 81 E HN 0.065 nan 8.360 nan 0.000 0.448 82 W N 0.736 121.990 121.300 -0.078 0.000 2.251 82 W HA 0.400 5.071 4.660 0.019 0.000 0.329 82 W C -0.060 176.487 176.519 0.046 0.000 1.234 82 W CA 0.090 57.453 57.345 0.030 0.000 1.228 82 W CB 0.842 30.327 29.460 0.041 0.000 1.135 82 W HN 0.600 nan 8.180 nan 0.000 0.576 83 H N 1.420 120.644 119.070 0.256 0.000 2.991 83 H HA 0.437 5.005 4.556 0.020 0.000 0.304 83 H C 0.668 176.157 175.328 0.267 0.000 1.040 83 H CA 0.218 56.316 56.048 0.084 0.000 1.410 83 H CB 0.178 29.748 29.762 -0.319 0.000 1.529 83 H HN 0.634 nan 8.280 nan 0.000 0.509 84 G N 4.201 112.923 108.800 -0.130 0.000 2.596 84 G HA2 -0.438 3.534 3.960 0.020 0.000 0.304 84 G HA3 -0.438 3.534 3.960 0.020 0.000 0.304 84 G C 0.802 175.779 174.900 0.129 0.000 1.189 84 G CA 0.521 45.602 45.100 -0.033 0.000 0.986 84 G HN 0.602 nan 8.290 nan 0.000 0.548 85 N N 1.007 119.681 118.700 -0.043 0.000 2.383 85 N HA 0.228 4.980 4.740 0.020 0.000 0.192 85 N C -0.285 175.086 175.510 -0.232 0.000 1.141 85 N CA 0.672 53.560 53.050 -0.271 0.000 0.851 85 N CB 0.039 38.043 38.487 -0.805 0.000 0.976 85 N HN 0.503 nan 8.380 nan 0.000 0.465 86 Y N -0.971 119.612 120.300 0.473 0.000 2.485 86 Y HA 0.385 4.947 4.550 0.020 0.000 0.345 86 Y C -0.668 175.466 175.900 0.389 0.000 0.998 86 Y CA -1.213 57.126 58.100 0.399 0.000 1.059 86 Y CB 1.143 39.801 38.460 0.330 0.000 1.234 86 Y HN -0.109 nan 8.280 nan 0.000 0.461 87 Y N 2.859 123.209 120.300 0.082 0.000 2.364 87 Y HA 0.598 5.160 4.550 0.020 0.000 0.340 87 Y C -1.627 174.213 175.900 -0.101 0.000 0.975 87 Y CA -1.200 56.677 58.100 -0.371 0.000 1.089 87 Y CB 0.998 38.843 38.460 -1.025 0.000 1.192 87 Y HN 0.433 nan 8.280 nan 0.000 0.454 88 L N 6.862 127.725 121.223 -0.600 0.000 2.265 88 L HA 0.425 4.777 4.340 0.020 0.000 0.289 88 L C -0.027 176.547 176.870 -0.494 0.000 1.033 88 L CA -0.641 53.998 54.840 -0.335 0.000 0.814 88 L CB 1.049 42.995 42.059 -0.188 0.000 1.203 88 L HN 0.739 nan 8.230 nan 0.000 0.423 89 K N 0.879 121.203 120.400 -0.126 0.000 2.155 89 K HA 0.236 4.568 4.320 0.020 0.000 0.237 89 K C 0.382 177.001 176.600 0.031 0.000 1.040 89 K CA -0.597 55.715 56.287 0.042 0.000 0.912 89 K CB 0.609 33.212 32.500 0.171 0.000 1.137 89 K HN 0.466 nan 8.250 nan 0.000 0.498 90 S N -0.242 115.517 115.700 0.097 0.000 2.546 90 S HA 0.172 4.654 4.470 0.020 0.000 0.290 90 S C 1.047 175.720 174.600 0.121 0.000 1.290 90 S CA 1.073 59.331 58.200 0.098 0.000 1.069 90 S CB -0.637 62.624 63.200 0.102 0.000 0.846 90 S HN 0.803 nan 8.310 nan 0.000 0.495 91 G N 3.207 112.044 108.800 0.062 0.000 2.176 91 G HA2 -0.104 3.868 3.960 0.020 0.000 0.253 91 G HA3 -0.104 3.868 3.960 0.020 0.000 0.253 91 G C 1.232 175.732 174.900 -0.667 0.000 0.979 91 G CA 0.570 45.552 45.100 -0.197 0.000 0.641 91 G HN 2.193 nan 8.290 nan 0.000 0.530 92 G N -1.785 106.854 108.800 -0.269 0.000 2.213 92 G HA2 -0.206 3.766 3.960 0.020 0.000 0.236 92 G HA3 -0.206 3.766 3.960 0.020 0.000 0.236 92 G C 0.408 175.019 174.900 -0.482 0.000 0.991 92 G CA 0.489 45.476 45.100 -0.189 0.000 0.629 92 G HN 1.443 nan 8.290 nan 0.000 0.517 93 Y N 1.129 121.166 120.300 -0.438 0.000 2.569 93 Y HA 0.447 5.009 4.550 0.020 0.000 0.332 93 Y C 1.313 177.044 175.900 -0.283 0.000 1.120 93 Y CA -0.140 57.591 58.100 -0.614 0.000 1.416 93 Y CB 0.452 38.676 38.460 -0.394 0.000 1.210 93 Y HN 0.297 nan 8.280 nan 0.000 0.528 94 M N 3.986 123.541 119.600 -0.075 0.000 2.269 94 M HA 0.273 4.765 4.480 0.020 0.000 0.350 94 M C 0.084 176.449 176.300 0.109 0.000 1.429 94 M CA -0.165 55.209 55.300 0.122 0.000 1.063 94 M CB 0.209 32.971 32.600 0.269 0.000 1.841 94 M HN 0.858 nan 8.290 nan 0.000 0.455 95 A N 5.970 128.861 122.820 0.118 0.000 2.477 95 A HA 0.286 4.618 4.320 0.020 0.000 0.246 95 A C -0.551 177.048 177.584 0.025 0.000 1.078 95 A CA 0.083 52.162 52.037 0.070 0.000 0.770 95 A CB 0.346 19.389 19.000 0.072 0.000 1.011 95 A HN 0.892 nan 8.150 nan 0.000 0.494 96 Q N 0.930 120.714 119.800 -0.027 0.000 2.315 96 Q HA 0.314 4.665 4.340 0.020 0.000 0.273 96 Q C -0.838 175.079 176.000 -0.137 0.000 1.053 96 Q CA -0.857 54.908 55.803 -0.062 0.000 0.817 96 Q CB 1.659 30.408 28.738 0.019 0.000 1.326 96 Q HN 0.886 nan 8.270 nan 0.000 0.423 97 N N 1.899 120.456 118.700 -0.238 0.000 2.699 97 N HA -0.248 4.504 4.740 0.020 0.000 0.256 97 N C -1.276 174.082 175.510 -0.253 0.000 0.993 97 N CA 1.579 54.492 53.050 -0.227 0.000 0.759 97 N CB -0.850 37.620 38.487 -0.027 0.000 0.906 97 N HN 0.666 nan 8.380 nan 0.000 0.541 98 E N -1.590 118.247 120.200 -0.604 0.000 2.401 98 E HA 0.346 4.708 4.350 0.020 0.000 0.280 98 E C -1.323 175.090 176.600 -0.311 0.000 1.039 98 E CA -1.036 55.212 56.400 -0.253 0.000 0.814 98 E CB 0.691 30.371 29.700 -0.033 0.000 1.275 98 E HN 0.155 nan 8.360 nan 0.000 0.448 99 W N 1.311 122.710 121.300 0.164 0.000 2.261 99 W HA 0.452 5.125 4.660 0.021 0.000 0.323 99 W C -0.097 176.613 176.519 0.319 0.000 1.243 99 W CA -0.415 57.121 57.345 0.319 0.000 1.210 99 W CB 0.790 30.421 29.460 0.285 0.000 1.149 99 W HN 0.304 nan 8.180 nan 0.000 0.562 100 I N 3.131 124.082 120.570 0.635 0.000 2.533 100 I HA 0.149 4.331 4.170 0.020 0.000 0.290 100 I C -1.257 175.089 176.117 0.383 0.000 1.056 100 I CA -1.818 59.666 61.300 0.307 0.000 1.057 100 I CB 1.537 39.400 38.000 -0.227 0.000 1.240 100 I HN 0.346 nan 8.210 nan 0.000 0.423 101 Y N 5.323 125.550 120.300 -0.122 0.000 2.335 101 Y HA 0.344 4.906 4.550 0.020 0.000 0.339 101 Y C -0.060 175.748 175.900 -0.153 0.000 0.987 101 Y CA -0.240 57.594 58.100 -0.444 0.000 1.140 101 Y CB 0.814 38.578 38.460 -1.160 0.000 1.173 101 Y HN 0.457 nan 8.280 nan 0.000 0.486 102 D N 3.574 123.731 120.400 -0.404 0.000 2.373 102 D HA 0.093 4.745 4.640 0.020 0.000 0.227 102 D C 0.713 176.856 176.300 -0.263 0.000 1.091 102 D CA 0.075 54.010 54.000 -0.109 0.000 0.840 102 D CB 1.501 42.498 40.800 0.329 0.000 1.060 102 D HN 0.747 nan 8.370 nan 0.000 0.502 103 S N 2.949 118.606 115.700 -0.071 0.000 2.423 103 S HA -0.156 4.326 4.470 0.020 0.000 0.231 103 S C 1.431 176.013 174.600 -0.029 0.000 1.014 103 S CA 0.655 58.864 58.200 0.015 0.000 0.965 103 S CB -0.290 62.970 63.200 0.100 0.000 0.785 103 S HN 0.570 nan 8.310 nan 0.000 0.495 104 N N 0.319 118.983 118.700 -0.060 0.000 2.120 104 N HA -0.079 4.673 4.740 0.020 0.000 0.188 104 N C 0.845 176.164 175.510 -0.317 0.000 1.024 104 N CA 1.570 54.492 53.050 -0.213 0.000 0.852 104 N CB -0.232 38.064 38.487 -0.319 0.000 1.003 104 N HN 0.465 nan 8.380 nan 0.000 0.424 105 Y N 0.403 120.735 120.300 0.053 0.000 2.457 105 Y HA 0.237 4.799 4.550 0.020 0.000 0.263 105 Y C 0.064 175.926 175.900 -0.062 0.000 1.164 105 Y CA -0.094 58.043 58.100 0.062 0.000 1.274 105 Y CB 0.261 38.924 38.460 0.339 0.000 1.097 105 Y HN -0.195 nan 8.280 nan 0.000 0.523 106 K N 1.043 121.424 120.400 -0.033 0.000 3.311 106 K HA -0.203 4.129 4.320 0.020 0.000 0.270 106 K C -0.140 176.359 176.600 -0.168 0.000 0.927 106 K CA 0.842 57.079 56.287 -0.083 0.000 0.706 106 K CB -1.388 31.140 32.500 0.048 0.000 1.418 106 K HN 0.202 nan 8.250 nan 0.000 0.459 107 S N -0.385 115.019 115.700 -0.493 0.000 2.533 107 S HA 0.521 5.003 4.470 0.020 0.000 0.271 107 S C -1.235 173.074 174.600 -0.486 0.000 1.143 107 S CA -0.973 57.030 58.200 -0.327 0.000 0.891 107 S CB 0.771 63.840 63.200 -0.218 0.000 1.105 107 S HN 0.336 nan 8.310 nan 0.000 0.468 108 W N 3.216 124.493 121.300 -0.039 0.000 2.202 108 W HA 0.567 5.238 4.660 0.019 0.000 0.332 108 W C -0.384 176.126 176.519 -0.016 0.000 1.263 108 W CA -0.155 57.309 57.345 0.199 0.000 1.223 108 W CB 0.480 30.116 29.460 0.293 0.000 1.128 108 W HN 0.457 nan 8.180 nan 0.000 0.573 109 F N 1.525 121.922 119.950 0.746 0.000 2.588 109 F HA 0.345 4.884 4.527 0.020 0.000 0.314 109 F C -0.903 175.181 175.800 0.473 0.000 1.069 109 F CA -1.400 56.928 58.000 0.547 0.000 0.931 109 F CB 1.394 40.632 39.000 0.396 0.000 1.260 109 F HN 0.135 nan 8.300 nan 0.000 0.465 110 Y N 2.667 123.012 120.300 0.075 0.000 2.364 110 Y HA 0.725 5.287 4.550 0.020 0.000 0.340 110 Y C -1.516 174.219 175.900 -0.274 0.000 0.975 110 Y CA -1.100 56.741 58.100 -0.431 0.000 1.089 110 Y CB 1.244 39.027 38.460 -1.128 0.000 1.192 110 Y HN 0.457 nan 8.280 nan 0.000 0.454 111 L N 6.794 127.497 121.223 -0.866 0.000 2.272 111 L HA 0.460 4.812 4.340 0.020 0.000 0.289 111 L C -0.034 176.419 176.870 -0.696 0.000 1.032 111 L CA -0.562 53.968 54.840 -0.518 0.000 0.810 111 L CB 1.282 43.194 42.059 -0.245 0.000 1.205 111 L HN 0.615 nan 8.230 nan 0.000 0.422 112 K N 0.531 120.727 120.400 -0.339 0.000 2.386 112 K HA 0.137 4.469 4.320 0.020 0.000 0.249 112 K C 1.368 177.894 176.600 -0.124 0.000 1.055 112 K CA 0.390 56.570 56.287 -0.178 0.000 0.930 112 K CB 0.463 32.909 32.500 -0.090 0.000 1.230 112 K HN 0.659 nan 8.250 nan 0.000 0.507 113 S N 0.506 116.176 115.700 -0.051 0.000 2.400 113 S HA -0.189 4.293 4.470 0.020 0.000 0.232 113 S C 1.184 175.773 174.600 -0.018 0.000 1.025 113 S CA 1.762 59.947 58.200 -0.025 0.000 0.993 113 S CB -0.426 62.770 63.200 -0.007 0.000 0.808 113 S HN 0.760 nan 8.310 nan 0.000 0.478 114 D N 0.064 120.446 120.400 -0.029 0.000 2.328 114 D HA 0.267 4.919 4.640 0.020 0.000 0.221 114 D C 1.413 177.725 176.300 0.020 0.000 1.072 114 D CA 0.603 54.587 54.000 -0.027 0.000 0.850 114 D CB -0.303 40.472 40.800 -0.042 0.000 0.922 114 D HN 0.603 nan 8.370 nan 0.000 0.516 115 G N 0.220 109.035 108.800 0.026 0.000 2.268 115 G HA2 -0.234 3.737 3.960 0.020 0.000 0.240 115 G HA3 -0.234 3.737 3.960 0.020 0.000 0.240 115 G C 0.604 175.553 174.900 0.082 0.000 1.010 115 G CA 0.177 45.352 45.100 0.125 0.000 0.618 115 G HN 0.850 nan 8.290 nan 0.000 0.516 116 A N 0.611 123.368 122.820 -0.105 0.000 2.511 116 A HA 0.570 4.902 4.320 0.020 0.000 0.242 116 A C 0.403 177.853 177.584 -0.223 0.000 1.069 116 A CA 0.366 52.161 52.037 -0.404 0.000 0.763 116 A CB -0.228 18.527 19.000 -0.409 0.000 1.001 116 A HN 1.714 nan 8.150 nan 0.000 0.498 117 Y N 1.062 121.272 120.300 -0.150 0.000 2.411 117 Y HA 0.501 5.064 4.550 0.020 0.000 0.333 117 Y C 0.515 176.369 175.900 -0.077 0.000 1.186 117 Y CA -0.992 57.074 58.100 -0.058 0.000 1.381 117 Y CB 0.201 38.711 38.460 0.082 0.000 1.273 117 Y HN 0.810 nan 8.280 nan 0.000 0.546 118 A N 4.181 126.954 122.820 -0.079 0.000 2.488 118 A HA 0.437 4.769 4.320 0.020 0.000 0.249 118 A C -0.660 176.911 177.584 -0.021 0.000 1.083 118 A CA 0.121 51.986 52.037 -0.287 0.000 0.768 118 A CB -0.907 17.558 19.000 -0.891 0.000 1.017 118 A HN 1.081 nan 8.150 nan 0.000 0.496 119 H N -1.437 117.535 119.070 -0.163 0.000 3.038 119 H HA 0.577 5.145 4.556 0.020 0.000 0.362 119 H C -0.460 174.766 175.328 -0.169 0.000 1.167 119 H CA -0.718 55.272 56.048 -0.097 0.000 1.197 119 H CB 0.462 30.180 29.762 -0.074 0.000 1.840 119 H HN 0.679 nan 8.280 nan 0.000 0.540 120 Q N 0.560 120.235 119.800 -0.208 0.000 2.435 120 Q HA -0.271 4.081 4.340 0.020 0.000 0.312 120 Q C -0.873 175.005 176.000 -0.204 0.000 1.333 120 Q CA 1.740 57.424 55.803 -0.198 0.000 0.883 120 Q CB -1.251 27.450 28.738 -0.062 0.000 1.170 120 Q HN 0.861 nan 8.270 nan 0.000 0.443 121 E N -2.033 117.916 120.200 -0.418 0.000 2.409 121 E HA 0.453 4.815 4.350 0.020 0.000 0.280 121 E C -1.346 175.203 176.600 -0.086 0.000 1.079 121 E CA -1.084 55.260 56.400 -0.094 0.000 0.840 121 E CB 0.599 30.255 29.700 -0.073 0.000 1.309 121 E HN 0.123 nan 8.360 nan 0.000 0.447 122 W N 0.942 122.404 121.300 0.269 0.000 2.381 122 W HA 0.374 5.046 4.660 0.019 0.000 0.329 122 W C 0.013 176.786 176.519 0.424 0.000 1.157 122 W CA -0.094 57.477 57.345 0.378 0.000 1.240 122 W CB 1.350 30.949 29.460 0.232 0.000 1.199 122 W HN 0.250 nan 8.180 nan 0.000 0.579 123 Q N 2.749 123.003 119.800 0.757 0.000 2.331 123 Q HA 0.354 4.706 4.340 0.020 0.000 0.272 123 Q C -1.525 174.591 176.000 0.194 0.000 1.062 123 Q CA -1.354 54.696 55.803 0.411 0.000 0.806 123 Q CB 2.822 31.668 28.738 0.180 0.000 1.312 123 Q HN 0.468 nan 8.270 nan 0.000 0.431 124 L N 3.676 124.683 121.223 -0.360 0.000 2.261 124 L HA 0.501 4.853 4.340 0.020 0.000 0.289 124 L C -1.195 175.469 176.870 -0.345 0.000 1.059 124 L CA 0.139 54.523 54.840 -0.759 0.000 0.816 124 L CB 0.293 41.593 42.059 -1.265 0.000 1.191 124 L HN 0.521 nan 8.230 nan 0.000 0.431 125 I N 5.000 125.488 120.570 -0.138 0.000 2.478 125 I HA 0.443 4.625 4.170 0.020 0.000 0.287 125 I C 0.901 177.058 176.117 0.065 0.000 1.042 125 I CA -0.775 60.450 61.300 -0.124 0.000 1.067 125 I CB 1.839 39.597 38.000 -0.404 0.000 1.233 125 I HN 0.712 nan 8.210 nan 0.000 0.431 126 G N 4.751 113.561 108.800 0.017 0.000 2.323 126 G HA2 -0.370 3.602 3.960 0.020 0.000 0.292 126 G HA3 -0.370 3.602 3.960 0.020 0.000 0.292 126 G C 0.593 175.502 174.900 0.016 0.000 1.040 126 G CA 0.900 46.028 45.100 0.046 0.000 0.942 126 G HN 0.999 nan 8.290 nan 0.000 0.506 127 N N -2.093 116.570 118.700 -0.062 0.000 2.741 127 N HA -0.182 4.570 4.740 0.020 0.000 0.251 127 N C 0.184 175.618 175.510 -0.126 0.000 1.112 127 N CA 2.223 55.207 53.050 -0.109 0.000 0.750 127 N CB -0.651 37.801 38.487 -0.057 0.000 1.119 127 N HN 0.960 nan 8.380 nan 0.000 0.561 128 K N -0.842 119.489 120.400 -0.114 0.000 2.435 128 K HA 0.390 4.722 4.320 0.020 0.000 0.251 128 K C -0.966 175.485 176.600 -0.248 0.000 0.954 128 K CA -0.621 55.576 56.287 -0.150 0.000 0.820 128 K CB 1.061 33.502 32.500 -0.099 0.000 1.292 128 K HN 0.062 nan 8.250 nan 0.000 0.436 129 W N 1.773 122.969 121.300 -0.172 0.000 2.351 129 W HA 0.334 5.006 4.660 0.019 0.000 0.311 129 W C -0.486 175.907 176.519 -0.209 0.000 1.168 129 W CA -0.111 57.214 57.345 -0.033 0.000 1.200 129 W CB 0.607 30.044 29.460 -0.037 0.000 1.221 129 W HN 0.411 nan 8.180 nan 0.000 0.519 130 Y N 2.044 122.642 120.300 0.496 0.000 2.499 130 Y HA 0.393 4.955 4.550 0.019 0.000 0.347 130 Y C -0.861 174.961 175.900 -0.129 0.000 0.987 130 Y CA -1.470 56.700 58.100 0.117 0.000 1.044 130 Y CB 1.657 40.125 38.460 0.013 0.000 1.245 130 Y HN 0.297 nan 8.280 nan 0.000 0.461 131 Y N 2.288 122.188 120.300 -0.666 0.000 2.409 131 Y HA 0.661 5.223 4.550 0.019 0.000 0.343 131 Y C -1.898 173.469 175.900 -0.888 0.000 0.973 131 Y CA -1.921 55.574 58.100 -1.008 0.000 1.064 131 Y CB 0.957 38.489 38.460 -1.547 0.000 1.207 131 Y HN 0.471 nan 8.280 nan 0.000 0.452 132 F N 4.676 124.005 119.950 -1.035 0.000 2.467 132 F HA 0.535 5.074 4.527 0.020 0.000 0.336 132 F C 0.023 175.373 175.800 -0.750 0.000 1.123 132 F CA -0.966 56.689 58.000 -0.575 0.000 0.964 132 F CB 1.655 40.489 39.000 -0.277 0.000 1.136 132 F HN 0.343 nan 8.300 nan 0.000 0.447 133 K N 1.120 121.431 120.400 -0.148 0.000 2.318 133 K HA 0.272 4.604 4.320 0.020 0.000 0.243 133 K C -0.095 176.514 176.600 0.015 0.000 1.047 133 K CA -0.990 55.300 56.287 0.005 0.000 0.937 133 K CB 0.461 33.064 32.500 0.172 0.000 1.225 133 K HN 0.469 nan 8.250 nan 0.000 0.506 134 K N 0.329 120.751 120.400 0.036 0.000 2.489 134 K HA -0.164 4.167 4.320 0.020 0.000 0.278 134 K C -0.667 175.849 176.600 -0.140 0.000 1.000 134 K CA 0.744 56.964 56.287 -0.113 0.000 1.012 134 K CB 0.041 32.468 32.500 -0.123 0.000 0.903 134 K HN 0.601 nan 8.250 nan 0.000 0.485 135 W N 1.738 122.924 121.300 -0.191 0.000 2.303 135 W HA -0.258 4.413 4.660 0.020 0.000 0.267 135 W C 1.035 177.077 176.519 -0.795 0.000 1.054 135 W CA 0.358 57.377 57.345 -0.544 0.000 0.501 135 W CB -1.985 27.046 29.460 -0.716 0.000 2.076 135 W HN 1.020 nan 8.180 nan 0.000 1.317 136 G N -2.279 106.428 108.800 -0.155 0.000 2.176 136 G HA2 -0.374 3.598 3.960 0.020 0.000 0.253 136 G HA3 -0.374 3.598 3.960 0.020 0.000 0.253 136 G C -0.092 174.807 174.900 -0.002 0.000 0.979 136 G CA -0.059 45.086 45.100 0.075 0.000 0.641 136 G HN 0.421 nan 8.290 nan 0.000 0.530 137 Y N 0.733 121.019 120.300 -0.023 0.000 2.729 137 Y HA 0.363 4.925 4.550 0.020 0.000 0.331 137 Y C 1.347 177.207 175.900 -0.066 0.000 1.208 137 Y CA -0.208 57.747 58.100 -0.242 0.000 1.521 137 Y CB 0.258 38.636 38.460 -0.136 0.000 1.233 137 Y HN 0.340 nan 8.280 nan 0.000 0.539 138 M N 3.910 123.572 119.600 0.104 0.000 2.269 138 M HA 0.268 4.760 4.480 0.020 0.000 0.350 138 M C 0.141 176.420 176.300 -0.036 0.000 1.429 138 M CA -0.116 55.182 55.300 -0.004 0.000 1.063 138 M CB 0.210 32.923 32.600 0.187 0.000 1.841 138 M HN 0.843 nan 8.290 nan 0.000 0.455 139 A N 6.162 128.903 122.820 -0.130 0.000 2.425 139 A HA 0.441 4.773 4.320 0.020 0.000 0.249 139 A C -0.612 176.912 177.584 -0.100 0.000 1.084 139 A CA -0.159 51.832 52.037 -0.077 0.000 0.781 139 A CB 0.244 19.217 19.000 -0.046 0.000 1.019 139 A HN 0.862 nan 8.150 nan 0.000 0.490 140 K N 0.082 120.417 120.400 -0.108 0.000 2.557 140 K HA 0.575 4.906 4.320 0.020 0.000 0.261 140 K C -0.284 176.212 176.600 -0.174 0.000 0.932 140 K CA -0.311 55.907 56.287 -0.115 0.000 0.829 140 K CB 1.041 33.531 32.500 -0.016 0.000 1.358 140 K HN 0.665 nan 8.250 nan 0.000 0.430 141 S N 0.318 115.887 115.700 -0.219 0.000 3.549 141 S HA -0.266 4.215 4.470 0.020 0.000 0.366 141 S C -0.614 173.748 174.600 -0.397 0.000 1.012 141 S CA 1.630 59.727 58.200 -0.172 0.000 1.141 141 S CB -1.924 61.292 63.200 0.027 0.000 0.910 141 S HN 0.801 nan 8.310 nan 0.000 0.471 142 Q N -2.071 117.117 119.800 -1.021 0.000 2.575 142 Q HA 0.594 4.946 4.340 0.020 0.000 0.290 142 Q C -1.197 174.160 176.000 -1.072 0.000 0.963 142 Q CA -1.274 54.059 55.803 -0.783 0.000 0.783 142 Q CB 0.572 29.159 28.738 -0.251 0.000 1.467 142 Q HN 0.264 nan 8.270 nan 0.000 0.402 143 W N 0.866 121.968 121.300 -0.330 0.000 2.184 143 W HA 0.366 5.039 4.660 0.020 0.000 0.338 143 W C 0.072 176.522 176.519 -0.114 0.000 1.257 143 W CA 0.244 57.528 57.345 -0.102 0.000 1.243 143 W CB 1.035 30.527 29.460 0.053 0.000 1.122 143 W HN 0.621 nan 8.180 nan 0.000 0.585 144 Q N 2.353 122.299 119.800 0.244 0.000 2.891 144 Q HA 0.421 4.773 4.340 0.020 0.000 0.242 144 Q C 0.343 176.501 176.000 0.263 0.000 0.959 144 Q CA 0.285 56.124 55.803 0.060 0.000 0.707 144 Q CB 0.723 29.273 28.738 -0.314 0.000 1.283 144 Q HN 0.712 nan 8.270 nan 0.000 0.480 145 G N 1.953 110.869 108.800 0.194 0.000 2.574 145 G HA2 -0.381 3.591 3.960 0.020 0.000 0.301 145 G HA3 -0.381 3.591 3.960 0.020 0.000 0.301 145 G C 0.693 175.719 174.900 0.210 0.000 1.166 145 G CA 0.603 45.805 45.100 0.170 0.000 0.971 145 G HN 1.206 nan 8.290 nan 0.000 0.542 146 S N -0.058 115.713 115.700 0.118 0.000 2.575 146 S HA 0.491 4.973 4.470 0.020 0.000 0.215 146 S C 0.471 175.080 174.600 0.014 0.000 0.966 146 S CA 0.606 58.794 58.200 -0.019 0.000 0.911 146 S CB 0.040 62.912 63.200 -0.548 0.000 0.780 146 S HN 0.635 nan 8.310 nan 0.000 0.514 147 Y N 0.370 120.897 120.300 0.378 0.000 2.487 147 Y HA 0.673 5.235 4.550 0.019 0.000 0.337 147 Y C -0.597 175.480 175.900 0.296 0.000 1.076 147 Y CA -1.745 56.521 58.100 0.278 0.000 1.115 147 Y CB 0.925 39.490 38.460 0.174 0.000 1.235 147 Y HN 0.162 nan 8.280 nan 0.000 0.468 148 F N 2.371 122.315 119.950 -0.010 0.000 2.529 148 F HA 0.654 5.193 4.527 0.019 0.000 0.320 148 F C -1.697 174.009 175.800 -0.157 0.000 1.118 148 F CA -1.033 56.746 58.000 -0.369 0.000 0.915 148 F CB 0.948 39.361 39.000 -0.978 0.000 1.161 148 F HN 0.273 nan 8.300 nan 0.000 0.445 149 L N 5.900 126.797 121.223 -0.543 0.000 2.282 149 L HA 0.369 4.720 4.340 0.020 0.000 0.288 149 L C 0.005 176.711 176.870 -0.273 0.000 1.033 149 L CA -0.649 54.020 54.840 -0.285 0.000 0.807 149 L CB 0.931 42.834 42.059 -0.260 0.000 1.209 149 L HN 0.708 nan 8.230 nan 0.000 0.423 150 N N 1.887 120.566 118.700 -0.034 0.000 2.290 150 N HA 0.118 4.870 4.740 0.020 0.000 0.269 150 N C 1.241 176.752 175.510 0.001 0.000 1.295 150 N CA 0.122 53.207 53.050 0.057 0.000 0.932 150 N CB 0.037 38.557 38.487 0.056 0.000 1.128 150 N HN 0.545 nan 8.380 nan 0.000 0.532 151 G N -1.765 107.056 108.800 0.036 0.000 2.448 151 G HA2 -0.203 3.769 3.960 0.020 0.000 0.219 151 G HA3 -0.203 3.769 3.960 0.020 0.000 0.219 151 G C 0.895 175.803 174.900 0.014 0.000 1.127 151 G CA 0.422 45.540 45.100 0.030 0.000 0.766 151 G HN 0.525 nan 8.290 nan 0.000 0.552 152 Q N -0.206 119.585 119.800 -0.015 0.000 2.360 152 Q HA 0.190 4.542 4.340 0.020 0.000 0.202 152 Q C 1.801 177.770 176.000 -0.053 0.000 0.915 152 Q CA 0.581 56.345 55.803 -0.065 0.000 0.943 152 Q CB 0.474 29.160 28.738 -0.087 0.000 1.064 152 Q HN 0.539 nan 8.270 nan 0.000 0.511 153 G N 0.531 109.320 108.800 -0.019 0.000 2.176 153 G HA2 -0.295 3.677 3.960 0.020 0.000 0.253 153 G HA3 -0.295 3.677 3.960 0.020 0.000 0.253 153 G C 0.373 175.224 174.900 -0.082 0.000 0.979 153 G CA 0.146 45.259 45.100 0.021 0.000 0.641 153 G HN 0.579 nan 8.290 nan 0.000 0.530 154 A N 0.767 123.475 122.820 -0.186 0.000 2.366 154 A HA 0.703 5.035 4.320 0.020 0.000 0.272 154 A C 0.743 178.222 177.584 -0.175 0.000 1.135 154 A CA 0.477 52.269 52.037 -0.409 0.000 0.804 154 A CB 0.370 19.193 19.000 -0.295 0.000 1.064 154 A HN 1.260 nan 8.150 nan 0.000 0.499 155 M N 3.245 122.781 119.600 -0.107 0.000 2.327 155 M HA 0.110 4.602 4.480 0.020 0.000 0.353 155 M C -0.880 175.429 176.300 0.015 0.000 1.539 155 M CA 0.143 55.476 55.300 0.055 0.000 1.039 155 M CB -0.326 32.364 32.600 0.150 0.000 1.967 155 M HN 0.557 nan 8.290 nan 0.000 0.459 156 I N 5.615 126.203 120.570 0.030 0.000 2.634 156 I HA 0.026 4.208 4.170 0.020 0.000 0.284 156 I C -0.014 176.059 176.117 -0.072 0.000 1.124 156 I CA 0.844 62.130 61.300 -0.024 0.000 1.417 156 I CB 0.839 38.821 38.000 -0.031 0.000 1.396 156 I HN 0.634 nan 8.210 nan 0.000 0.571 157 Q N 5.286 125.017 119.800 -0.115 0.000 2.289 157 Q HA 0.380 4.732 4.340 0.020 0.000 0.270 157 Q C -0.765 175.106 176.000 -0.216 0.000 1.038 157 Q CA -0.905 54.806 55.803 -0.154 0.000 0.812 157 Q CB 1.708 30.401 28.738 -0.075 0.000 1.300 157 Q HN 0.568 nan 8.270 nan 0.000 0.427 158 N N 1.917 120.403 118.700 -0.357 0.000 2.714 158 N HA -0.184 4.568 4.740 0.020 0.000 0.253 158 N C -1.220 174.070 175.510 -0.366 0.000 1.024 158 N CA 1.268 54.099 53.050 -0.366 0.000 0.726 158 N CB -0.561 37.872 38.487 -0.091 0.000 0.908 158 N HN 0.675 nan 8.380 nan 0.000 0.542 159 E N -0.950 118.863 120.200 -0.646 0.000 2.356 159 E HA 0.321 4.683 4.350 0.020 0.000 0.275 159 E C -0.567 175.814 176.600 -0.364 0.000 0.904 159 E CA -0.716 55.490 56.400 -0.324 0.000 0.757 159 E CB 1.164 30.777 29.700 -0.145 0.000 1.232 159 E HN 0.121 nan 8.360 nan 0.000 0.442 160 W N 2.156 123.502 121.300 0.076 0.000 2.170 160 W HA 0.356 5.028 4.660 0.020 0.000 0.336 160 W C -0.282 176.278 176.519 0.069 0.000 1.283 160 W CA -0.204 57.237 57.345 0.160 0.000 1.224 160 W CB 0.472 30.030 29.460 0.164 0.000 1.132 160 W HN 0.245 nan 8.180 nan 0.000 0.571 161 L N 4.409 125.884 121.223 0.420 0.000 2.482 161 L HA 0.357 4.709 4.340 0.020 0.000 0.269 161 L C -1.610 175.447 176.870 0.311 0.000 0.967 161 L CA -0.977 53.965 54.840 0.171 0.000 0.851 161 L CB 0.703 42.609 42.059 -0.255 0.000 1.242 161 L HN 0.398 nan 8.230 nan 0.000 0.404 162 Y N 3.996 124.340 120.300 0.072 0.000 2.336 162 Y HA 0.484 5.046 4.550 0.021 0.000 0.335 162 Y C -0.497 175.397 175.900 -0.009 0.000 1.046 162 Y CA 0.101 58.104 58.100 -0.161 0.000 1.198 162 Y CB 0.877 39.059 38.460 -0.462 0.000 1.182 162 Y HN 0.655 nan 8.280 nan 0.000 0.502 163 D N 8.368 128.524 120.400 -0.408 0.000 2.440 163 D HA 0.293 4.945 4.640 0.020 0.000 0.239 163 D C -2.172 173.946 176.300 -0.303 0.000 1.084 163 D CA -2.459 51.487 54.000 -0.090 0.000 0.843 163 D CB 2.224 43.253 40.800 0.382 0.000 1.097 163 D HN 0.299 nan 8.370 nan 0.000 0.531 164 P HA -0.103 nan 4.420 nan 0.000 0.215 164 P C 1.118 178.412 177.300 -0.010 0.000 1.153 164 P CA 1.267 64.388 63.100 0.035 0.000 0.853 164 P CB 0.258 32.041 31.700 0.139 0.000 0.788 165 A N -1.107 121.691 122.820 -0.037 0.000 1.927 165 A HA -0.234 4.098 4.320 0.020 0.000 0.220 165 A C 1.749 179.152 177.584 -0.301 0.000 1.185 165 A CA 1.851 53.766 52.037 -0.202 0.000 0.639 165 A CB -1.943 16.866 19.000 -0.319 0.000 0.820 165 A HN 0.236 nan 8.150 nan 0.000 0.451 166 Y N -0.644 119.703 120.300 0.078 0.000 2.457 166 Y HA 0.250 4.812 4.550 0.020 0.000 0.263 166 Y C 1.157 177.142 175.900 0.142 0.000 1.164 166 Y CA 0.199 58.404 58.100 0.176 0.000 1.274 166 Y CB -0.158 38.491 38.460 0.314 0.000 1.097 166 Y HN 0.174 nan 8.280 nan 0.000 0.523 167 S N 0.806 116.540 115.700 0.056 0.000 3.405 167 S HA 0.017 4.499 4.470 0.020 0.000 0.373 167 S C 0.062 174.635 174.600 -0.046 0.000 0.939 167 S CA 0.493 58.670 58.200 -0.039 0.000 1.295 167 S CB -1.472 61.790 63.200 0.102 0.000 0.919 167 S HN 0.647 nan 8.310 nan 0.000 0.535 168 A N 0.690 123.268 122.820 -0.403 0.000 2.566 168 A HA 0.701 5.033 4.320 0.020 0.000 0.290 168 A C -1.382 175.831 177.584 -0.618 0.000 1.071 168 A CA -0.881 50.996 52.037 -0.268 0.000 0.658 168 A CB 0.700 19.726 19.000 0.042 0.000 1.285 168 A HN 0.263 nan 8.150 nan 0.000 0.427 169 Y N -0.378 119.790 120.300 -0.221 0.000 2.299 169 Y HA 0.654 5.215 4.550 0.019 0.000 0.326 169 Y C -0.270 175.379 175.900 -0.418 0.000 1.164 169 Y CA 0.495 58.550 58.100 -0.075 0.000 1.234 169 Y CB 1.039 39.590 38.460 0.151 0.000 1.219 169 Y HN 0.509 nan 8.280 nan 0.000 0.497 170 F N 1.194 121.427 119.950 0.471 0.000 2.603 170 F HA 0.430 4.969 4.527 0.019 0.000 0.317 170 F C -1.188 174.787 175.800 0.293 0.000 1.066 170 F CA -1.436 56.749 58.000 0.310 0.000 0.941 170 F CB 1.511 40.590 39.000 0.132 0.000 1.291 170 F HN 0.290 nan 8.300 nan 0.000 0.472 171 Y N 3.070 123.312 120.300 -0.097 0.000 2.329 171 Y HA 0.572 5.133 4.550 0.019 0.000 0.328 171 Y C -1.699 173.968 175.900 -0.388 0.000 0.992 171 Y CA -1.131 56.663 58.100 -0.510 0.000 1.151 171 Y CB 0.914 38.685 38.460 -1.149 0.000 1.150 171 Y HN 0.337 nan 8.280 nan 0.000 0.450 172 L N 7.012 127.759 121.223 -0.794 0.000 2.281 172 L HA 0.357 4.709 4.340 0.020 0.000 0.285 172 L C 0.232 176.618 176.870 -0.807 0.000 1.074 172 L CA -0.211 54.288 54.840 -0.569 0.000 0.817 172 L CB 0.843 42.697 42.059 -0.341 0.000 1.168 172 L HN 0.742 nan 8.230 nan 0.000 0.434 173 K N 1.557 121.668 120.400 -0.481 0.000 2.140 173 K HA 0.211 4.543 4.320 0.020 0.000 0.237 173 K C 1.279 177.740 176.600 -0.231 0.000 1.045 173 K CA -0.497 55.600 56.287 -0.317 0.000 0.896 173 K CB 0.660 33.047 32.500 -0.187 0.000 1.122 173 K HN 0.435 nan 8.250 nan 0.000 0.503 174 S N 1.547 117.168 115.700 -0.131 0.000 2.387 174 S HA -0.185 4.296 4.470 0.020 0.000 0.230 174 S C 1.247 175.801 174.600 -0.078 0.000 1.035 174 S CA 2.088 60.236 58.200 -0.087 0.000 1.014 174 S CB -0.443 62.729 63.200 -0.047 0.000 0.836 174 S HN 0.744 nan 8.310 nan 0.000 0.466 175 D N -0.048 120.296 120.400 -0.094 0.000 2.349 175 D HA 0.220 4.872 4.640 0.020 0.000 0.224 175 D C 1.290 177.552 176.300 -0.062 0.000 1.029 175 D CA 0.822 54.770 54.000 -0.086 0.000 0.879 175 D CB -0.590 40.146 40.800 -0.107 0.000 0.906 175 D HN 0.420 nan 8.370 nan 0.000 0.528 176 G N -0.087 108.661 108.800 -0.087 0.000 2.241 176 G HA2 -0.280 3.692 3.960 0.020 0.000 0.244 176 G HA3 -0.280 3.692 3.960 0.020 0.000 0.244 176 G C 0.559 175.359 174.900 -0.168 0.000 0.998 176 G CA 0.443 45.532 45.100 -0.019 0.000 0.621 176 G HN 0.829 nan 8.290 nan 0.000 0.519 177 T N -0.174 114.155 114.554 -0.375 0.000 2.913 177 T HA 0.534 4.896 4.350 0.020 0.000 0.297 177 T C 0.575 175.052 174.700 -0.371 0.000 1.029 177 T CA -0.041 61.703 62.100 -0.595 0.000 1.104 177 T CB 0.947 69.422 68.868 -0.656 0.000 0.964 177 T HN 1.286 nan 8.240 nan 0.000 0.532 178 Y N 1.492 121.643 120.300 -0.247 0.000 2.511 178 Y HA 0.519 5.081 4.550 0.020 0.000 0.332 178 Y C 0.432 176.184 175.900 -0.247 0.000 1.177 178 Y CA -1.408 56.582 58.100 -0.183 0.000 1.422 178 Y CB -0.139 38.292 38.460 -0.048 0.000 1.271 178 Y HN 0.917 nan 8.280 nan 0.000 0.550 179 A N 4.323 127.033 122.820 -0.184 0.000 2.511 179 A HA 0.301 4.633 4.320 0.020 0.000 0.242 179 A C -0.295 177.256 177.584 -0.055 0.000 1.069 179 A CA 0.062 51.924 52.037 -0.292 0.000 0.763 179 A CB -0.773 17.787 19.000 -0.733 0.000 1.001 179 A HN 1.019 nan 8.150 nan 0.000 0.498 180 N N 0.329 118.989 118.700 -0.067 0.000 2.371 180 N HA 0.430 5.182 4.740 0.020 0.000 0.280 180 N C -0.893 174.558 175.510 -0.100 0.000 1.084 180 N CA -0.879 52.171 53.050 0.000 0.000 0.892 180 N CB 0.961 39.486 38.487 0.063 0.000 1.653 180 N HN 0.619 nan 8.380 nan 0.000 0.480 181 Q N -0.351 119.358 119.800 -0.153 0.000 2.435 181 Q HA -0.296 4.056 4.340 0.020 0.000 0.312 181 Q C -1.175 174.773 176.000 -0.086 0.000 1.333 181 Q CA 1.609 57.339 55.803 -0.121 0.000 0.883 181 Q CB -1.787 26.931 28.738 -0.033 0.000 1.170 181 Q HN 0.871 nan 8.270 nan 0.000 0.443 182 E N -1.864 118.135 120.200 -0.335 0.000 2.396 182 E HA 0.464 4.826 4.350 0.020 0.000 0.280 182 E C -1.353 175.215 176.600 -0.054 0.000 1.065 182 E CA -1.086 55.309 56.400 -0.009 0.000 0.831 182 E CB 0.603 30.345 29.700 0.070 0.000 1.272 182 E HN 0.129 nan 8.360 nan 0.000 0.443 183 W N 0.946 122.428 121.300 0.303 0.000 2.313 183 W HA 0.339 5.011 4.660 0.020 0.000 0.328 183 W C 0.092 176.852 176.519 0.401 0.000 1.197 183 W CA -0.020 57.572 57.345 0.412 0.000 1.235 183 W CB 1.244 30.924 29.460 0.366 0.000 1.158 183 W HN 0.246 nan 8.180 nan 0.000 0.578 184 Q N 2.445 122.662 119.800 0.695 0.000 2.305 184 Q HA 0.208 4.559 4.340 0.020 0.000 0.271 184 Q C -1.065 174.994 176.000 0.099 0.000 1.046 184 Q CA -1.134 54.867 55.803 0.329 0.000 0.798 184 Q CB 2.533 31.361 28.738 0.149 0.000 1.286 184 Q HN 0.446 nan 8.270 nan 0.000 0.435 185 K N 2.103 122.210 120.400 -0.488 0.000 2.285 185 K HA 0.456 4.788 4.320 0.020 0.000 0.286 185 K C -1.029 175.318 176.600 -0.421 0.000 1.072 185 K CA -0.225 55.528 56.287 -0.890 0.000 0.913 185 K CB 0.578 32.190 32.500 -1.481 0.000 1.067 185 K HN 0.315 nan 8.250 nan 0.000 0.479 186 V N 2.944 122.739 119.914 -0.199 0.000 2.577 186 V HA 0.363 4.495 4.120 0.020 0.000 0.303 186 V C 0.562 176.698 176.094 0.070 0.000 1.042 186 V CA -0.548 61.663 62.300 -0.147 0.000 0.872 186 V CB 1.489 33.075 31.823 -0.396 0.000 0.998 186 V HN 1.016 nan 8.190 nan 0.000 0.423 187 G N 3.211 112.024 108.800 0.023 0.000 2.356 187 G HA2 0.072 4.044 3.960 0.020 0.000 0.296 187 G HA3 0.072 4.044 3.960 0.020 0.000 0.296 187 G C 1.256 176.168 174.900 0.020 0.000 1.022 187 G CA 1.011 46.145 45.100 0.057 0.000 0.961 187 G HN 2.442 nan 8.290 nan 0.000 0.510 188 G N -1.717 107.047 108.800 -0.060 0.000 2.205 188 G HA2 -0.278 3.694 3.960 0.020 0.000 0.261 188 G HA3 -0.278 3.694 3.960 0.020 0.000 0.261 188 G C 0.423 175.254 174.900 -0.115 0.000 0.980 188 G CA 1.289 46.338 45.100 -0.085 0.000 0.632 188 G HN 1.065 nan 8.290 nan 0.000 0.533 189 K N -1.089 119.246 120.400 -0.108 0.000 2.221 189 K HA 0.596 4.928 4.320 0.020 0.000 0.243 189 K C -0.932 175.495 176.600 -0.288 0.000 0.968 189 K CA -0.932 55.263 56.287 -0.154 0.000 0.846 189 K CB 1.470 33.875 32.500 -0.159 0.000 1.141 189 K HN 0.107 nan 8.250 nan 0.000 0.434 190 W N 0.915 122.076 121.300 -0.233 0.000 2.520 190 W HA 0.381 5.053 4.660 0.020 0.000 0.323 190 W C -0.674 175.709 176.519 -0.225 0.000 1.062 190 W CA -0.204 57.105 57.345 -0.060 0.000 1.215 190 W CB 0.879 30.317 29.460 -0.037 0.000 1.340 190 W HN 0.413 nan 8.180 nan 0.000 0.516 191 Y N 1.543 122.130 120.300 0.478 0.000 2.512 191 Y HA 0.368 4.930 4.550 0.020 0.000 0.348 191 Y C -1.054 174.782 175.900 -0.105 0.000 0.990 191 Y CA -1.506 56.652 58.100 0.096 0.000 1.033 191 Y CB 1.758 40.190 38.460 -0.046 0.000 1.259 191 Y HN 0.292 nan 8.280 nan 0.000 0.461 192 Y N 2.475 122.435 120.300 -0.568 0.000 2.352 192 Y HA 0.621 5.183 4.550 0.020 0.000 0.339 192 Y C -1.751 173.710 175.900 -0.732 0.000 0.992 192 Y CA -1.707 55.886 58.100 -0.845 0.000 1.100 192 Y CB 0.709 38.381 38.460 -1.313 0.000 1.192 192 Y HN 0.467 nan 8.280 nan 0.000 0.458 193 F N 5.379 124.786 119.950 -0.905 0.000 2.427 193 F HA 0.512 5.050 4.527 0.019 0.000 0.346 193 F C 0.180 175.557 175.800 -0.705 0.000 1.120 193 F CA -0.769 56.915 58.000 -0.527 0.000 1.033 193 F CB 1.377 40.231 39.000 -0.243 0.000 1.126 193 F HN 0.367 nan 8.300 nan 0.000 0.462 194 K N 1.236 121.571 120.400 -0.109 0.000 2.520 194 K HA 0.323 4.655 4.320 0.020 0.000 0.256 194 K C -0.168 176.463 176.600 0.053 0.000 1.033 194 K CA -1.178 55.120 56.287 0.018 0.000 1.007 194 K CB 0.624 33.218 32.500 0.156 0.000 1.330 194 K HN 0.446 nan 8.250 nan 0.000 0.507 195 K N 0.275 120.688 120.400 0.022 0.000 2.485 195 K HA -0.144 4.188 4.320 0.020 0.000 0.277 195 K C -0.664 175.936 176.600 0.001 0.000 0.990 195 K CA 0.692 56.867 56.287 -0.186 0.000 0.994 195 K CB 0.090 32.368 32.500 -0.369 0.000 0.906 195 K HN 0.628 nan 8.250 nan 0.000 0.488 196 W N 1.601 122.998 121.300 0.161 0.000 2.560 196 W HA -0.255 4.417 4.660 0.020 0.000 0.279 196 W C 1.004 177.339 176.519 -0.307 0.000 1.090 196 W CA 0.118 57.448 57.345 -0.026 0.000 0.535 196 W CB -2.037 27.476 29.460 0.090 0.000 2.121 196 W HN 1.001 nan 8.180 nan 0.000 1.314 197 G N -2.108 106.788 108.800 0.160 0.000 2.176 197 G HA2 -0.386 3.586 3.960 0.020 0.000 0.253 197 G HA3 -0.386 3.586 3.960 0.020 0.000 0.253 197 G C -0.065 174.958 174.900 0.205 0.000 0.979 197 G CA 0.003 45.229 45.100 0.210 0.000 0.641 197 G HN 0.398 nan 8.290 nan 0.000 0.530 198 Y N 0.590 120.981 120.300 0.153 0.000 2.632 198 Y HA 0.323 4.885 4.550 0.019 0.000 0.329 198 Y C 1.386 177.278 175.900 -0.014 0.000 1.174 198 Y CA 0.245 58.297 58.100 -0.079 0.000 1.469 198 Y CB 0.508 38.950 38.460 -0.030 0.000 1.242 198 Y HN 0.297 nan 8.280 nan 0.000 0.540 199 M N 4.573 124.213 119.600 0.068 0.000 2.307 199 M HA 0.265 4.757 4.480 0.020 0.000 0.346 199 M C 0.040 176.283 176.300 -0.095 0.000 1.552 199 M CA -0.298 54.916 55.300 -0.144 0.000 1.116 199 M CB -0.035 32.572 32.600 0.010 0.000 1.889 199 M HN 0.822 nan 8.290 nan 0.000 0.460 200 A N 7.128 129.847 122.820 -0.169 0.000 2.540 200 A HA 0.322 4.654 4.320 0.020 0.000 0.239 200 A C -0.121 177.379 177.584 -0.139 0.000 1.061 200 A CA 0.084 52.060 52.037 -0.102 0.000 0.758 200 A CB 0.154 19.111 19.000 -0.072 0.000 0.991 200 A HN 0.974 nan 8.150 nan 0.000 0.502 201 R N 1.110 121.532 120.500 -0.130 0.000 2.643 201 R HA 0.519 4.871 4.340 0.020 0.000 0.269 201 R C -0.424 175.757 176.300 -0.199 0.000 1.037 201 R CA -0.542 55.456 56.100 -0.170 0.000 0.894 201 R CB 0.527 30.779 30.300 -0.079 0.000 1.238 201 R HN 0.687 nan 8.270 nan 0.000 0.459 202 N N 0.433 118.948 118.700 -0.308 0.000 2.710 202 N HA -0.284 4.468 4.740 0.020 0.000 0.249 202 N C -1.292 174.095 175.510 -0.206 0.000 1.059 202 N CA 1.778 54.690 53.050 -0.231 0.000 0.720 202 N CB -0.728 37.763 38.487 0.006 0.000 0.983 202 N HN 0.834 nan 8.380 nan 0.000 0.544 203 E N -1.480 118.399 120.200 -0.536 0.000 2.430 203 E HA 0.445 4.806 4.350 0.020 0.000 0.279 203 E C -1.196 175.223 176.600 -0.301 0.000 1.003 203 E CA -1.033 55.258 56.400 -0.182 0.000 0.801 203 E CB 0.874 30.555 29.700 -0.032 0.000 1.313 203 E HN 0.113 nan 8.360 nan 0.000 0.459 204 W N 0.720 122.078 121.300 0.097 0.000 2.303 204 W HA 0.366 5.039 4.660 0.021 0.000 0.334 204 W C -0.074 176.449 176.519 0.006 0.000 1.197 204 W CA 0.089 57.513 57.345 0.131 0.000 1.262 204 W CB 1.296 30.850 29.460 0.156 0.000 1.153 204 W HN 0.491 nan 8.180 nan 0.000 0.596 205 Q N 2.154 122.117 119.800 0.271 0.000 2.444 205 Q HA 0.451 4.803 4.340 0.020 0.000 0.251 205 Q C 0.321 176.492 176.000 0.286 0.000 0.939 205 Q CA 0.239 56.074 55.803 0.053 0.000 0.740 205 Q CB 0.940 29.425 28.738 -0.420 0.000 1.308 205 Q HN 0.740 nan 8.270 nan 0.000 0.461 206 G N 3.851 112.782 108.800 0.219 0.000 2.622 206 G HA2 -0.399 3.573 3.960 0.020 0.000 0.307 206 G HA3 -0.399 3.573 3.960 0.020 0.000 0.307 206 G C 0.484 175.534 174.900 0.250 0.000 1.226 206 G CA 0.361 45.590 45.100 0.216 0.000 0.997 206 G HN 0.635 nan 8.290 nan 0.000 0.551 207 N N 0.808 119.580 118.700 0.121 0.000 2.398 207 N HA 0.183 4.934 4.740 0.020 0.000 0.188 207 N C -0.176 175.358 175.510 0.040 0.000 1.122 207 N CA 0.650 53.682 53.050 -0.031 0.000 0.866 207 N CB 0.046 38.330 38.487 -0.338 0.000 0.970 207 N HN 0.486 nan 8.380 nan 0.000 0.462 208 Y N -0.664 119.915 120.300 0.465 0.000 2.446 208 Y HA 0.346 4.908 4.550 0.020 0.000 0.338 208 Y C -0.527 175.477 175.900 0.172 0.000 1.055 208 Y CA -1.153 57.140 58.100 0.322 0.000 1.101 208 Y CB 1.082 39.726 38.460 0.305 0.000 1.221 208 Y HN -0.077 nan 8.280 nan 0.000 0.460 209 Y N 3.455 123.577 120.300 -0.296 0.000 2.341 209 Y HA 0.514 5.075 4.550 0.020 0.000 0.338 209 Y C -1.527 174.092 175.900 -0.468 0.000 0.965 209 Y CA -1.316 56.325 58.100 -0.765 0.000 1.108 209 Y CB 0.842 38.448 38.460 -1.423 0.000 1.180 209 Y HN 0.426 nan 8.280 nan 0.000 0.458 210 L N 6.759 127.467 121.223 -0.859 0.000 2.265 210 L HA 0.267 4.619 4.340 0.020 0.000 0.288 210 L C 0.861 177.210 176.870 -0.870 0.000 1.058 210 L CA -0.253 54.207 54.840 -0.633 0.000 0.809 210 L CB 0.457 42.272 42.059 -0.406 0.000 1.179 210 L HN 0.852 nan 8.230 nan 0.000 0.429 211 T N -0.340 113.915 114.554 -0.498 0.000 2.729 211 T HA 0.251 4.613 4.350 0.020 0.000 0.298 211 T C 1.533 176.106 174.700 -0.211 0.000 1.013 211 T CA 0.006 61.928 62.100 -0.297 0.000 0.957 211 T CB 0.631 69.420 68.868 -0.131 0.000 1.130 211 T HN 0.659 nan 8.240 nan 0.000 0.526 212 G N 0.225 108.970 108.800 -0.093 0.000 2.450 212 G HA2 -0.215 3.757 3.960 0.020 0.000 0.220 212 G HA3 -0.215 3.757 3.960 0.020 0.000 0.220 212 G C 1.715 176.571 174.900 -0.073 0.000 1.130 212 G CA 1.054 46.118 45.100 -0.060 0.000 0.760 212 G HN 1.009 nan 8.290 nan 0.000 0.557 213 S N -0.722 114.926 115.700 -0.087 0.000 2.562 213 S HA 0.362 4.844 4.470 0.020 0.000 0.221 213 S C 1.959 176.514 174.600 -0.075 0.000 0.975 213 S CA 0.886 59.024 58.200 -0.103 0.000 0.918 213 S CB -0.029 63.114 63.200 -0.094 0.000 0.772 213 S HN 1.545 nan 8.310 nan 0.000 0.531 214 G N 0.895 109.647 108.800 -0.080 0.000 2.268 214 G HA2 -0.173 3.799 3.960 0.020 0.000 0.240 214 G HA3 -0.173 3.799 3.960 0.020 0.000 0.240 214 G C 0.339 175.184 174.900 -0.091 0.000 1.010 214 G CA -0.068 45.017 45.100 -0.025 0.000 0.618 214 G HN 1.398 nan 8.290 nan 0.000 0.516 215 A N 1.196 123.882 122.820 -0.223 0.000 2.477 215 A HA 0.628 4.960 4.320 0.020 0.000 0.246 215 A C 0.824 178.230 177.584 -0.296 0.000 1.078 215 A CA 0.795 52.525 52.037 -0.511 0.000 0.770 215 A CB 0.203 18.973 19.000 -0.384 0.000 1.011 215 A HN 1.381 nan 8.150 nan 0.000 0.494 216 M N 3.190 122.663 119.600 -0.212 0.000 2.260 216 M HA 0.280 4.772 4.480 0.020 0.000 0.348 216 M C 0.595 176.784 176.300 -0.186 0.000 1.342 216 M CA 0.080 55.319 55.300 -0.102 0.000 1.040 216 M CB 0.134 32.766 32.600 0.054 0.000 1.810 216 M HN 0.843 nan 8.290 nan 0.000 0.453 217 A N 4.110 126.730 122.820 -0.333 0.000 2.488 217 A HA 0.318 4.650 4.320 0.020 0.000 0.249 217 A C 0.807 178.185 177.584 -0.343 0.000 1.083 217 A CA 0.220 51.990 52.037 -0.445 0.000 0.768 217 A CB -0.226 18.225 19.000 -0.914 0.000 1.017 217 A HN 0.955 nan 8.150 nan 0.000 0.496 218 T N -1.679 112.805 114.554 -0.115 0.000 3.111 218 T HA 0.322 4.684 4.350 0.020 0.000 0.284 218 T C 0.137 174.908 174.700 0.119 0.000 0.983 218 T CA 0.537 62.653 62.100 0.026 0.000 0.900 218 T CB -0.167 68.717 68.868 0.027 0.000 1.132 218 T HN 0.696 nan 8.240 nan 0.000 0.531 219 D N 1.183 121.684 120.400 0.167 0.000 2.797 219 D HA 0.201 4.853 4.640 0.020 0.000 0.151 219 D C 0.143 176.624 176.300 0.302 0.000 1.472 219 D CA -0.123 53.996 54.000 0.197 0.000 1.553 219 D CB -0.081 40.788 40.800 0.116 0.000 1.590 219 D HN 0.574 nan 8.370 nan 0.000 0.217 220 E N 0.317 120.683 120.200 0.277 0.000 2.331 220 E HA 0.615 4.977 4.350 0.020 0.000 0.275 220 E C -1.531 175.247 176.600 0.297 0.000 0.895 220 E CA -1.145 55.424 56.400 0.282 0.000 0.753 220 E CB 2.924 32.716 29.700 0.152 0.000 1.216 220 E HN 0.093 nan 8.360 nan 0.000 0.434 221 V N 3.112 123.244 119.914 0.362 0.000 2.612 221 V HA 0.333 4.465 4.120 0.020 0.000 0.301 221 V C -0.764 175.501 176.094 0.286 0.000 1.059 221 V CA -0.707 61.759 62.300 0.277 0.000 0.886 221 V CB 1.372 33.317 31.823 0.204 0.000 1.007 221 V HN 0.657 nan 8.190 nan 0.000 0.426 222 I N 6.647 127.336 120.570 0.197 0.000 2.331 222 I HA 0.755 4.937 4.170 0.020 0.000 0.292 222 I C 0.035 176.261 176.117 0.182 0.000 0.998 222 I CA 0.210 61.615 61.300 0.175 0.000 1.267 222 I CB 1.229 39.295 38.000 0.110 0.000 1.386 222 I HN 0.813 nan 8.210 nan 0.000 0.476 223 M N 3.371 123.109 119.600 0.229 0.000 2.755 223 M HA 0.365 4.856 4.480 0.020 0.000 0.276 223 M C -1.403 175.051 176.300 0.256 0.000 1.129 223 M CA -0.709 54.717 55.300 0.210 0.000 0.832 223 M CB 2.077 34.758 32.600 0.136 0.000 1.700 223 M HN 0.458 nan 8.290 nan 0.000 0.518 224 D N 0.674 121.194 120.400 0.200 0.000 2.882 224 D HA -0.161 4.491 4.640 0.020 0.000 0.229 224 D C 0.936 177.310 176.300 0.123 0.000 1.167 224 D CA 2.270 56.377 54.000 0.177 0.000 0.759 224 D CB -1.832 39.099 40.800 0.218 0.000 1.088 224 D HN 1.630 nan 8.370 nan 0.000 0.425 225 G N -1.036 107.820 108.800 0.093 0.000 2.246 225 G HA2 0.084 4.056 3.960 0.020 0.000 0.273 225 G HA3 0.084 4.056 3.960 0.020 0.000 0.273 225 G C 0.199 175.086 174.900 -0.021 0.000 1.055 225 G CA 0.662 45.781 45.100 0.031 0.000 0.851 225 G HN 1.374 nan 8.290 nan 0.000 0.500 226 A N -0.886 121.918 122.820 -0.027 0.000 2.574 226 A HA 0.872 5.204 4.320 0.020 0.000 0.297 226 A C -0.175 177.274 177.584 -0.225 0.000 1.062 226 A CA -0.260 51.655 52.037 -0.203 0.000 0.686 226 A CB 1.291 20.053 19.000 -0.396 0.000 1.285 226 A HN 0.777 nan 8.150 nan 0.000 0.403 227 R N 1.005 121.326 120.500 -0.298 0.000 2.312 227 R HA 0.597 4.949 4.340 0.020 0.000 0.311 227 R C -1.749 174.324 176.300 -0.378 0.000 1.004 227 R CA -0.202 55.781 56.100 -0.195 0.000 0.902 227 R CB 0.632 30.866 30.300 -0.112 0.000 1.073 227 R HN 0.697 nan 8.270 nan 0.000 0.457 228 Y N 4.352 124.627 120.300 -0.043 0.000 2.364 228 Y HA 0.428 4.990 4.550 0.020 0.000 0.340 228 Y C -0.046 175.699 175.900 -0.257 0.000 0.975 228 Y CA -0.778 57.218 58.100 -0.173 0.000 1.089 228 Y CB 1.778 40.159 38.460 -0.132 0.000 1.192 228 Y HN 0.378 nan 8.280 nan 0.000 0.454 229 I N 4.522 124.941 120.570 -0.252 0.000 2.389 229 I HA 0.357 4.539 4.170 0.020 0.000 0.288 229 I C -1.090 174.827 176.117 -0.333 0.000 0.999 229 I CA -0.450 60.747 61.300 -0.171 0.000 1.129 229 I CB 0.795 38.743 38.000 -0.086 0.000 1.288 229 I HN 0.385 nan 8.210 nan 0.000 0.444 230 F N 4.046 124.045 119.950 0.081 0.000 2.458 230 F HA 0.708 5.247 4.527 0.020 0.000 0.330 230 F C 0.826 176.648 175.800 0.036 0.000 1.082 230 F CA -0.703 57.334 58.000 0.062 0.000 0.995 230 F CB 1.346 40.385 39.000 0.065 0.000 1.170 230 F HN 0.425 nan 8.300 nan 0.000 0.478 231 A N 1.175 124.108 122.820 0.188 0.000 2.386 231 A HA 0.501 4.832 4.320 0.020 0.000 0.246 231 A C 1.288 178.948 177.584 0.126 0.000 1.089 231 A CA 0.177 52.281 52.037 0.112 0.000 0.790 231 A CB -0.167 18.871 19.000 0.063 0.000 1.042 231 A HN 1.045 nan 8.150 nan 0.000 0.497 232 A N 0.377 123.246 122.820 0.082 0.000 2.076 232 A HA -0.040 4.292 4.320 0.020 0.000 0.220 232 A C 2.033 179.652 177.584 0.058 0.000 1.160 232 A CA 2.153 54.231 52.037 0.069 0.000 0.653 232 A CB -0.833 18.198 19.000 0.051 0.000 0.801 232 A HN 1.543 nan 8.150 nan 0.000 0.455 233 S N -2.585 113.144 115.700 0.048 0.000 2.593 233 S HA 0.418 4.900 4.470 0.020 0.000 0.217 233 S C 1.371 175.993 174.600 0.036 0.000 0.966 233 S CA 0.910 59.117 58.200 0.010 0.000 0.914 233 S CB 0.063 63.256 63.200 -0.011 0.000 0.776 233 S HN 1.756 nan 8.310 nan 0.000 0.523 234 G N 1.687 110.555 108.800 0.114 0.000 2.259 234 G HA2 -0.232 3.740 3.960 0.020 0.000 0.217 234 G HA3 -0.232 3.740 3.960 0.020 0.000 0.217 234 G C -0.125 174.930 174.900 0.258 0.000 1.001 234 G CA -0.114 45.107 45.100 0.203 0.000 0.627 234 G HN 0.689 nan 8.290 nan 0.000 0.501 235 E N 2.036 122.273 120.200 0.061 0.000 2.360 235 E HA 0.431 4.793 4.350 0.020 0.000 0.269 235 E C 0.358 177.016 176.600 0.098 0.000 1.022 235 E CA -0.832 55.455 56.400 -0.188 0.000 0.887 235 E CB 1.764 31.273 29.700 -0.319 0.000 0.990 235 E HN 0.584 nan 8.360 nan 0.000 0.426 236 L N 2.561 123.862 121.223 0.129 0.000 2.540 236 L HA -0.058 4.294 4.340 0.020 0.000 0.276 236 L C 0.891 177.707 176.870 -0.091 0.000 1.212 236 L CA 0.860 55.675 54.840 -0.042 0.000 0.893 236 L CB 0.184 42.280 42.059 0.062 0.000 1.138 236 L HN 0.578 nan 8.230 nan 0.000 0.491 237 K N 2.725 123.040 120.400 -0.140 0.000 2.262 237 K HA 0.219 4.551 4.320 0.020 0.000 0.200 237 K C -0.082 176.456 176.600 -0.104 0.000 1.058 237 K CA 0.401 56.633 56.287 -0.092 0.000 0.974 237 K CB 0.393 32.855 32.500 -0.064 0.000 0.910 237 K HN 0.717 nan 8.250 nan 0.000 0.484 238 E N 0.569 120.686 120.200 -0.140 0.000 2.363 238 E HA 0.168 4.529 4.350 0.020 0.000 0.281 238 E C -1.929 174.571 176.600 -0.167 0.000 0.953 238 E CA -0.561 55.761 56.400 -0.130 0.000 0.778 238 E CB 1.872 31.506 29.700 -0.109 0.000 1.220 238 E HN -0.146 nan 8.360 nan 0.000 0.431 239 K N 3.616 123.906 120.400 -0.184 0.000 2.376 239 K HA 0.408 4.740 4.320 0.020 0.000 0.257 239 K C -1.365 175.071 176.600 -0.272 0.000 0.939 239 K CA -0.631 55.469 56.287 -0.311 0.000 0.809 239 K CB 1.197 33.523 32.500 -0.290 0.000 1.121 239 K HN 0.339 nan 8.250 nan 0.000 0.425 240 K N 3.355 123.569 120.400 -0.310 0.000 2.413 240 K HA 0.221 4.553 4.320 0.020 0.000 0.257 240 K C -1.172 175.290 176.600 -0.230 0.000 0.946 240 K CA -0.897 55.258 56.287 -0.219 0.000 0.823 240 K CB 1.574 33.975 32.500 -0.164 0.000 1.109 240 K HN 0.583 nan 8.250 nan 0.000 0.427 241 D N 3.634 123.927 120.400 -0.179 0.000 2.425 241 D HA 0.144 4.796 4.640 0.020 0.000 0.247 241 D C -0.020 176.204 176.300 -0.126 0.000 1.147 241 D CA 0.473 54.385 54.000 -0.146 0.000 0.879 241 D CB 0.923 41.657 40.800 -0.109 0.000 1.179 241 D HN 0.255 nan 8.370 nan 0.000 0.456 242 L N 2.047 123.200 121.223 -0.116 0.000 2.333 242 L HA 0.379 4.731 4.340 0.020 0.000 0.263 242 L C 0.102 176.909 176.870 -0.106 0.000 1.014 242 L CA -1.048 53.724 54.840 -0.113 0.000 0.820 242 L CB 1.710 43.705 42.059 -0.107 0.000 1.352 242 L HN 0.157 nan 8.230 nan 0.000 0.421 243 N N 1.034 119.648 118.700 -0.144 0.000 2.626 243 N HA 0.561 5.313 4.740 0.020 0.000 0.242 243 N C -1.437 173.940 175.510 -0.221 0.000 1.005 243 N CA -0.151 52.807 53.050 -0.153 0.000 0.905 243 N CB 1.190 39.577 38.487 -0.165 0.000 1.128 243 N HN 0.342 nan 8.380 nan 0.000 0.512 244 V N 1.123 120.944 119.914 -0.155 0.000 3.167 244 V HA 0.912 5.044 4.120 0.020 0.000 0.310 244 V C 0.877 176.859 176.094 -0.187 0.000 1.207 244 V CA 0.182 62.371 62.300 -0.186 0.000 1.059 244 V CB 1.324 33.059 31.823 -0.146 0.000 1.079 244 V HN 0.853 nan 8.190 nan 0.000 0.446 245 G N 0.460 109.007 108.800 -0.421 0.000 2.498 245 G HA2 -0.239 3.733 3.960 0.020 0.000 0.245 245 G HA3 -0.239 3.733 3.960 0.020 0.000 0.245 245 G C -0.833 173.792 174.900 -0.457 0.000 1.204 245 G CA 0.172 44.941 45.100 -0.552 0.000 0.933 245 G HN 0.796 nan 8.290 nan 0.000 0.574 246 W N 1.356 122.716 121.300 0.101 0.000 2.481 246 W HA 0.495 5.167 4.660 0.019 0.000 0.320 246 W C 0.801 177.283 176.519 -0.062 0.000 1.209 246 W CA 0.143 57.556 57.345 0.113 0.000 1.400 246 W CB 0.978 30.524 29.460 0.143 0.000 1.361 246 W HN 0.753 nan 8.180 nan 0.000 0.456 247 V N 1.461 121.465 119.914 0.150 0.000 2.459 247 V HA 0.495 4.627 4.120 0.020 0.000 0.295 247 V C -0.552 175.560 176.094 0.030 0.000 1.029 247 V CA -1.225 61.116 62.300 0.069 0.000 0.874 247 V CB 0.908 32.769 31.823 0.063 0.000 0.985 247 V HN 0.484 nan 8.190 nan 0.000 0.438 248 H N 4.930 124.132 119.070 0.221 0.000 2.594 248 H HA 0.613 5.180 4.556 0.020 0.000 0.304 248 H C -0.083 175.345 175.328 0.167 0.000 1.068 248 H CA -0.359 55.796 56.048 0.178 0.000 1.308 248 H CB 0.840 30.677 29.762 0.125 0.000 1.409 248 H HN 0.595 nan 8.280 nan 0.000 0.460 249 R N 3.153 123.832 120.500 0.298 0.000 2.312 249 R HA 0.124 4.476 4.340 0.020 0.000 0.310 249 R C -0.829 175.590 176.300 0.198 0.000 1.064 249 R CA -0.748 55.508 56.100 0.258 0.000 0.983 249 R CB 0.724 31.243 30.300 0.365 0.000 1.139 249 R HN 0.762 nan 8.270 nan 0.000 0.536 250 D N 2.260 122.745 120.400 0.141 0.000 2.802 250 D HA -0.198 4.454 4.640 0.020 0.000 0.229 250 D C 1.129 177.483 176.300 0.090 0.000 1.203 250 D CA 2.036 56.097 54.000 0.100 0.000 0.712 250 D CB -0.606 40.246 40.800 0.086 0.000 0.973 250 D HN 1.056 nan 8.370 nan 0.000 0.407 251 G N -0.219 108.632 108.800 0.086 0.000 2.253 251 G HA2 -0.356 3.615 3.960 0.020 0.000 0.251 251 G HA3 -0.356 3.615 3.960 0.020 0.000 0.251 251 G C 0.467 175.398 174.900 0.052 0.000 0.998 251 G CA 0.843 45.981 45.100 0.063 0.000 0.621 251 G HN 0.549 nan 8.290 nan 0.000 0.524 252 K N -0.282 120.147 120.400 0.049 0.000 2.168 252 K HA 0.799 5.131 4.320 0.020 0.000 0.239 252 K C 0.155 176.693 176.600 -0.104 0.000 0.999 252 K CA -0.863 55.373 56.287 -0.085 0.000 0.900 252 K CB 1.578 33.985 32.500 -0.156 0.000 1.111 252 K HN 0.183 nan 8.250 nan 0.000 0.452 253 R N 1.519 121.814 120.500 -0.342 0.000 2.564 253 R HA 0.337 4.688 4.340 0.020 0.000 0.284 253 R C -1.683 174.409 176.300 -0.347 0.000 1.031 253 R CA -0.513 55.483 56.100 -0.174 0.000 0.904 253 R CB 0.985 31.324 30.300 0.065 0.000 1.199 253 R HN 0.651 nan 8.270 nan 0.000 0.443 254 Y N 2.237 122.668 120.300 0.217 0.000 2.605 254 Y HA 0.485 5.047 4.550 0.020 0.000 0.343 254 Y C -0.858 175.094 175.900 0.086 0.000 1.036 254 Y CA -1.077 57.107 58.100 0.140 0.000 1.065 254 Y CB 1.612 40.087 38.460 0.025 0.000 1.288 254 Y HN 0.440 nan 8.280 nan 0.000 0.481 255 F N 2.129 121.939 119.950 -0.233 0.000 2.411 255 F HA 0.628 5.167 4.527 0.020 0.000 0.352 255 F C -1.685 173.792 175.800 -0.537 0.000 1.123 255 F CA -1.381 56.223 58.000 -0.661 0.000 1.044 255 F CB 0.438 38.647 39.000 -1.319 0.000 1.135 255 F HN 0.300 nan 8.300 nan 0.000 0.461 256 F N 5.831 125.151 119.950 -1.049 0.000 2.426 256 F HA 0.292 4.831 4.527 0.020 0.000 0.348 256 F C 0.283 175.453 175.800 -1.051 0.000 1.124 256 F CA -0.992 56.556 58.000 -0.754 0.000 1.008 256 F CB 0.898 39.632 39.000 -0.444 0.000 1.139 256 F HN 0.561 nan 8.300 nan 0.000 0.452 257 N N 1.458 119.893 118.700 -0.442 0.000 2.263 257 N HA -0.035 4.717 4.740 0.020 0.000 0.239 257 N C 0.486 175.949 175.510 -0.078 0.000 1.317 257 N CA -0.174 52.795 53.050 -0.136 0.000 0.909 257 N CB 0.336 38.944 38.487 0.203 0.000 1.171 257 N HN 0.389 nan 8.380 nan 0.000 0.492 258 N N -0.939 117.785 118.700 0.040 0.000 2.453 258 N HA -0.108 4.644 4.740 0.020 0.000 0.183 258 N C 0.411 175.936 175.510 0.024 0.000 1.041 258 N CA 0.548 53.619 53.050 0.035 0.000 0.900 258 N CB -0.327 38.218 38.487 0.098 0.000 0.961 258 N HN 0.671 nan 8.380 nan 0.000 0.443 259 R N 0.799 121.316 120.500 0.028 0.000 2.752 259 R HA 0.257 4.608 4.340 0.020 0.000 0.279 259 R C -0.370 175.934 176.300 0.006 0.000 1.212 259 R CA -0.110 55.997 56.100 0.012 0.000 1.169 259 R CB -0.507 29.800 30.300 0.012 0.000 1.286 259 R HN -0.030 nan 8.270 nan 0.000 0.564 260 E N 0.436 120.640 120.200 0.005 0.000 2.586 260 E HA -0.222 4.140 4.350 0.020 0.000 0.259 260 E C -1.058 175.643 176.600 0.168 0.000 1.107 260 E CA 1.099 57.514 56.400 0.025 0.000 0.754 260 E CB -0.681 28.988 29.700 -0.051 0.000 1.335 260 E HN 0.665 nan 8.360 nan 0.000 0.411 261 E N 0.131 120.418 120.200 0.145 0.000 2.256 261 E HA 0.304 4.666 4.350 0.020 0.000 0.267 261 E C -0.543 175.947 176.600 -0.185 0.000 0.892 261 E CA -0.714 55.728 56.400 0.070 0.000 0.775 261 E CB 1.658 31.345 29.700 -0.021 0.000 1.207 261 E HN 0.089 nan 8.360 nan 0.000 0.420 262 Q N 1.771 121.296 119.800 -0.459 0.000 2.304 262 Q HA 0.223 4.575 4.340 0.020 0.000 0.260 262 Q C -1.143 174.609 176.000 -0.413 0.000 0.965 262 Q CA -0.268 55.033 55.803 -0.836 0.000 0.898 262 Q CB 0.846 29.092 28.738 -0.820 0.000 1.196 262 Q HN 0.269 nan 8.270 nan 0.000 0.402 263 V N 4.996 124.702 119.914 -0.347 0.000 2.347 263 V HA 0.582 4.714 4.120 0.020 0.000 0.280 263 V C 0.731 176.709 176.094 -0.192 0.000 1.021 263 V CA 0.479 62.624 62.300 -0.258 0.000 0.847 263 V CB 0.313 32.068 31.823 -0.113 0.000 0.990 263 V HN 1.126 nan 8.190 nan 0.000 0.444 264 G N 5.114 113.830 108.800 -0.140 0.000 2.553 264 G HA2 -0.140 3.832 3.960 0.020 0.000 0.242 264 G HA3 -0.140 3.832 3.960 0.020 0.000 0.242 264 G C 0.101 175.063 174.900 0.103 0.000 1.277 264 G CA 0.223 45.384 45.100 0.101 0.000 0.910 264 G HN 1.279 nan 8.290 nan 0.000 0.576 265 T N -3.261 111.406 114.554 0.187 0.000 2.735 265 T HA 0.671 5.033 4.350 0.020 0.000 0.262 265 T C 1.491 176.289 174.700 0.164 0.000 0.955 265 T CA 0.739 62.951 62.100 0.187 0.000 1.022 265 T CB 1.362 70.358 68.868 0.213 0.000 1.455 265 T HN 1.311 nan 8.240 nan 0.000 0.583 266 E N -0.158 120.049 120.200 0.011 0.000 2.478 266 E HA -0.122 4.240 4.350 0.020 0.000 0.198 266 E C 0.847 177.278 176.600 -0.282 0.000 1.046 266 E CA 0.649 56.861 56.400 -0.314 0.000 0.870 266 E CB -0.376 29.046 29.700 -0.462 0.000 0.818 266 E HN 0.667 nan 8.360 nan 0.000 0.527 267 H N 0.645 119.780 119.070 0.108 0.000 2.549 267 H HA 0.354 4.922 4.556 0.020 0.000 0.279 267 H C 0.460 175.918 175.328 0.217 0.000 1.018 267 H CA 0.247 56.377 56.048 0.136 0.000 1.175 267 H CB 0.251 30.088 29.762 0.125 0.000 1.485 267 H HN 0.206 nan 8.280 nan 0.000 0.543 268 A N 1.911 124.939 122.820 0.348 0.000 2.565 268 A HA 0.067 4.399 4.320 0.020 0.000 0.237 268 A C 0.395 178.289 177.584 0.516 0.000 1.053 268 A CA 0.382 52.689 52.037 0.451 0.000 0.755 268 A CB 0.166 19.416 19.000 0.418 0.000 0.980 268 A HN 0.280 nan 8.150 nan 0.000 0.506 269 K N 1.619 122.338 120.400 0.530 0.000 2.182 269 K HA 0.328 4.660 4.320 0.020 0.000 0.262 269 K C -0.335 176.493 176.600 0.381 0.000 0.957 269 K CA -0.612 55.896 56.287 0.368 0.000 0.842 269 K CB 1.965 34.657 32.500 0.320 0.000 1.099 269 K HN 0.677 nan 8.250 nan 0.000 0.438 270 K N 4.275 124.651 120.400 -0.041 0.000 2.262 270 K HA 0.245 4.577 4.320 0.020 0.000 0.282 270 K C -0.868 175.691 176.600 -0.068 0.000 1.066 270 K CA -0.456 55.738 56.287 -0.156 0.000 0.901 270 K CB 0.495 32.531 32.500 -0.773 0.000 1.089 270 K HN 0.428 nan 8.250 nan 0.000 0.476 271 I N 7.195 127.787 120.570 0.037 0.000 2.418 271 I HA 0.298 4.480 4.170 0.020 0.000 0.287 271 I C 0.285 176.372 176.117 -0.050 0.000 1.008 271 I CA -0.995 60.207 61.300 -0.163 0.000 1.104 271 I CB 1.209 38.914 38.000 -0.491 0.000 1.264 271 I HN 0.585 nan 8.210 nan 0.000 0.438 272 I N 3.613 124.141 120.570 -0.070 0.000 2.676 272 I HA 0.629 4.811 4.170 0.020 0.000 0.309 272 I C -0.547 175.586 176.117 0.027 0.000 0.990 272 I CA -0.511 60.796 61.300 0.011 0.000 1.168 272 I CB 2.003 40.029 38.000 0.044 0.000 1.343 272 I HN 0.512 nan 8.210 nan 0.000 0.482 273 D N 5.415 125.881 120.400 0.109 0.000 2.362 273 D HA 0.496 5.148 4.640 0.020 0.000 0.247 273 D C -0.863 175.565 176.300 0.213 0.000 1.050 273 D CA -0.417 53.696 54.000 0.189 0.000 0.839 273 D CB 2.981 43.945 40.800 0.274 0.000 1.283 273 D HN 0.327 nan 8.370 nan 0.000 0.477 274 I N 0.852 121.581 120.570 0.266 0.000 2.785 274 I HA 0.396 4.577 4.170 0.020 0.000 0.302 274 I C 0.196 176.442 176.117 0.215 0.000 1.069 274 I CA -0.529 60.910 61.300 0.233 0.000 1.045 274 I CB 1.751 39.931 38.000 0.300 0.000 1.236 274 I HN 0.752 nan 8.210 nan 0.000 0.429 275 S N 2.573 118.364 115.700 0.152 0.000 2.656 275 S HA 0.306 4.788 4.470 0.020 0.000 0.273 275 S C 0.567 175.161 174.600 -0.011 0.000 1.168 275 S CA -0.601 57.641 58.200 0.069 0.000 0.817 275 S CB 1.612 64.900 63.200 0.146 0.000 1.146 275 S HN 0.721 nan 8.310 nan 0.000 0.475 276 E N 0.213 120.330 120.200 -0.139 0.000 2.273 276 E HA -0.278 4.084 4.350 0.020 0.000 0.198 276 E C 0.902 177.402 176.600 -0.167 0.000 1.002 276 E CA 1.609 57.903 56.400 -0.177 0.000 0.828 276 E CB -0.748 28.807 29.700 -0.242 0.000 0.747 276 E HN 0.747 nan 8.360 nan 0.000 0.491 277 H N 0.818 119.906 119.070 0.031 0.000 2.521 277 H HA 0.047 4.614 4.556 0.019 0.000 0.286 277 H C 1.111 176.444 175.328 0.009 0.000 1.034 277 H CA 0.949 57.009 56.048 0.020 0.000 1.278 277 H CB -0.071 29.704 29.762 0.021 0.000 1.386 277 H HN 0.335 nan 8.280 nan 0.000 0.567 278 N N 0.669 119.422 118.700 0.089 0.000 2.398 278 N HA 0.034 4.786 4.740 0.020 0.000 0.188 278 N C 1.169 176.679 175.510 -0.001 0.000 1.122 278 N CA 0.735 53.806 53.050 0.035 0.000 0.866 278 N CB 0.977 39.474 38.487 0.017 0.000 0.970 278 N HN 0.374 nan 8.380 nan 0.000 0.462 279 G N 1.705 110.506 108.800 0.001 0.000 2.645 279 G HA2 -0.319 3.653 3.960 0.020 0.000 0.239 279 G HA3 -0.319 3.653 3.960 0.020 0.000 0.239 279 G C -0.387 174.494 174.900 -0.033 0.000 1.331 279 G CA -0.431 44.657 45.100 -0.021 0.000 0.890 279 G HN 0.467 nan 8.290 nan 0.000 0.572 280 R N -0.493 119.977 120.500 -0.050 0.000 2.308 280 R HA 0.568 4.920 4.340 0.020 0.000 0.305 280 R C -0.031 176.224 176.300 -0.075 0.000 1.053 280 R CA -0.617 55.450 56.100 -0.055 0.000 0.957 280 R CB 0.215 30.444 30.300 -0.120 0.000 1.022 280 R HN 0.439 nan 8.270 nan 0.000 0.461 281 I N 4.708 125.244 120.570 -0.056 0.000 2.297 281 I HA 0.106 4.288 4.170 0.020 0.000 0.291 281 I C 0.721 176.788 176.117 -0.083 0.000 1.033 281 I CA -0.203 60.941 61.300 -0.261 0.000 1.253 281 I CB 1.422 38.957 38.000 -0.775 0.000 1.396 281 I HN 0.736 nan 8.210 nan 0.000 0.476 282 N N 3.250 121.900 118.700 -0.084 0.000 2.409 282 N HA -0.045 4.707 4.740 0.020 0.000 0.174 282 N C 0.054 175.579 175.510 0.024 0.000 1.037 282 N CA 0.758 53.824 53.050 0.027 0.000 0.898 282 N CB 0.425 38.901 38.487 -0.018 0.000 1.010 282 N HN 0.466 nan 8.380 nan 0.000 0.445 283 D N -0.703 119.654 120.400 -0.072 0.000 2.443 283 D HA 0.141 4.793 4.640 0.020 0.000 0.281 283 D C -0.026 176.247 176.300 -0.044 0.000 1.210 283 D CA -0.461 53.525 54.000 -0.024 0.000 0.875 283 D CB -0.446 40.340 40.800 -0.024 0.000 1.125 283 D HN 0.130 nan 8.370 nan 0.000 0.503 284 W N 1.742 123.034 121.300 -0.014 0.000 2.358 284 W HA -0.136 4.536 4.660 0.019 0.000 0.303 284 W C 2.285 178.787 176.519 -0.029 0.000 1.208 284 W CA 0.500 57.824 57.345 -0.035 0.000 1.274 284 W CB 0.329 29.745 29.460 -0.074 0.000 1.138 284 W HN 0.219 nan 8.180 nan 0.000 0.515 285 K N 1.298 121.829 120.400 0.219 0.000 2.057 285 K HA -0.210 4.122 4.320 0.020 0.000 0.207 285 K C 1.833 178.484 176.600 0.085 0.000 1.049 285 K CA 1.723 58.087 56.287 0.128 0.000 0.931 285 K CB -0.526 32.024 32.500 0.084 0.000 0.714 285 K HN -0.007 nan 8.250 nan 0.000 0.440 286 K N -0.106 120.326 120.400 0.055 0.000 2.032 286 K HA -0.125 4.207 4.320 0.020 0.000 0.209 286 K C 1.808 178.418 176.600 0.015 0.000 1.048 286 K CA 1.685 57.984 56.287 0.020 0.000 0.927 286 K CB -0.163 32.334 32.500 -0.006 0.000 0.712 286 K HN 0.006 nan 8.250 nan 0.000 0.441 287 V N 1.939 121.854 119.914 0.002 0.000 2.287 287 V HA -0.300 3.832 4.120 0.020 0.000 0.248 287 V C 2.440 178.570 176.094 0.060 0.000 1.053 287 V CA 1.575 63.868 62.300 -0.010 0.000 1.027 287 V CB -0.431 31.317 31.823 -0.125 0.000 0.646 287 V HN 0.344 nan 8.190 nan 0.000 0.447 288 I N 0.023 120.668 120.570 0.124 0.000 2.163 288 I HA -0.171 4.011 4.170 0.020 0.000 0.240 288 I C 2.313 178.457 176.117 0.046 0.000 1.081 288 I CA 1.677 63.038 61.300 0.102 0.000 1.353 288 I CB -1.357 36.714 38.000 0.118 0.000 1.054 288 I HN 0.342 nan 8.210 nan 0.000 0.407 289 D N 0.675 121.100 120.400 0.042 0.000 2.103 289 D HA -0.136 4.516 4.640 0.020 0.000 0.199 289 D C 2.134 178.442 176.300 0.014 0.000 0.978 289 D CA 1.059 55.074 54.000 0.024 0.000 0.829 289 D CB -0.063 40.752 40.800 0.024 0.000 0.981 289 D HN 0.420 nan 8.370 nan 0.000 0.464 290 E N 0.047 120.256 120.200 0.015 0.000 2.274 290 E HA -0.073 4.289 4.350 0.020 0.000 0.194 290 E C 0.778 177.388 176.600 0.015 0.000 0.996 290 E CA 0.569 56.975 56.400 0.011 0.000 0.840 290 E CB -0.067 29.639 29.700 0.009 0.000 0.772 290 E HN 0.303 nan 8.360 nan 0.000 0.491 291 N N 0.376 119.082 118.700 0.010 0.000 2.184 291 N HA 0.042 4.794 4.740 0.020 0.000 0.206 291 N C -0.960 174.526 175.510 -0.040 0.000 1.151 291 N CA -0.048 53.003 53.050 0.001 0.000 0.878 291 N CB 0.700 39.187 38.487 0.000 0.000 1.014 291 N HN -0.000 nan 8.380 nan 0.000 0.512 292 E N 0.038 120.222 120.200 -0.027 0.000 2.252 292 E HA -0.174 4.188 4.350 0.020 0.000 0.218 292 E C -0.978 175.551 176.600 -0.118 0.000 1.253 292 E CA 0.031 56.400 56.400 -0.052 0.000 0.705 292 E CB -1.502 28.181 29.700 -0.028 0.000 1.172 292 E HN 0.078 nan 8.360 nan 0.000 0.369 293 V N 1.449 121.322 119.914 -0.069 0.000 2.406 293 V HA 0.030 4.162 4.120 0.020 0.000 0.272 293 V C 1.346 177.405 176.094 -0.058 0.000 1.043 293 V CA -0.026 62.227 62.300 -0.078 0.000 0.915 293 V CB 1.466 33.283 31.823 -0.010 0.000 0.988 293 V HN 0.295 nan 8.190 nan 0.000 0.466 294 D N 3.449 123.799 120.400 -0.084 0.000 2.249 294 D HA 0.178 4.830 4.640 0.020 0.000 0.205 294 D C 0.794 177.064 176.300 -0.050 0.000 0.962 294 D CA 1.100 55.077 54.000 -0.038 0.000 0.860 294 D CB 1.092 41.890 40.800 -0.003 0.000 0.955 294 D HN 0.724 nan 8.370 nan 0.000 0.505 295 G N -0.358 108.342 108.800 -0.167 0.000 2.559 295 G HA2 0.442 4.414 3.960 0.020 0.000 0.291 295 G HA3 0.442 4.414 3.960 0.020 0.000 0.291 295 G C -1.796 172.905 174.900 -0.331 0.000 1.424 295 G CA -0.482 44.460 45.100 -0.264 0.000 0.786 295 G HN -0.055 nan 8.290 nan 0.000 0.485 296 V N 0.872 120.609 119.914 -0.296 0.000 2.709 296 V HA 0.526 4.658 4.120 0.020 0.000 0.308 296 V C -0.680 175.300 176.094 -0.190 0.000 1.062 296 V CA -0.866 61.317 62.300 -0.195 0.000 0.901 296 V CB 1.878 33.608 31.823 -0.155 0.000 1.003 296 V HN 0.649 nan 8.190 nan 0.000 0.425 297 I N 4.613 125.097 120.570 -0.144 0.000 2.312 297 I HA 0.412 4.594 4.170 0.020 0.000 0.290 297 I C -0.067 176.188 176.117 0.229 0.000 1.008 297 I CA -0.503 60.807 61.300 0.017 0.000 1.226 297 I CB 1.322 39.246 38.000 -0.127 0.000 1.371 297 I HN 0.247 nan 8.210 nan 0.000 0.468 298 V N 6.846 126.882 119.914 0.203 0.000 2.481 298 V HA 0.377 4.509 4.120 0.020 0.000 0.286 298 V C 0.758 176.862 176.094 0.016 0.000 1.042 298 V CA -0.927 61.441 62.300 0.112 0.000 0.928 298 V CB 1.688 33.487 31.823 -0.041 0.000 0.986 298 V HN 0.668 nan 8.190 nan 0.000 0.462 299 R N 3.043 123.444 120.500 -0.165 0.000 2.401 299 R HA 0.183 4.535 4.340 0.020 0.000 0.299 299 R C 0.599 176.733 176.300 -0.277 0.000 1.064 299 R CA -0.598 55.143 56.100 -0.598 0.000 1.000 299 R CB 0.515 30.499 30.300 -0.526 0.000 0.973 299 R HN 0.575 nan 8.270 nan 0.000 0.438 300 L N 3.159 124.241 121.223 -0.236 0.000 2.156 300 L HA 0.157 4.508 4.340 0.020 0.000 0.208 300 L C 1.386 178.205 176.870 -0.084 0.000 1.095 300 L CA 1.819 56.607 54.840 -0.087 0.000 0.770 300 L CB -1.467 40.590 42.059 -0.004 0.000 0.914 300 L HN 1.025 nan 8.230 nan 0.000 0.439 301 G N -2.024 106.714 108.800 -0.103 0.000 2.250 301 G HA2 -0.023 3.949 3.960 0.020 0.000 0.252 301 G HA3 -0.023 3.949 3.960 0.020 0.000 0.252 301 G C -1.333 173.635 174.900 0.114 0.000 1.325 301 G CA -0.229 44.843 45.100 -0.048 0.000 1.091 301 G HN 0.162 nan 8.290 nan 0.000 0.476 302 Y N -1.154 119.225 120.300 0.133 0.000 2.662 302 Y HA 0.814 5.374 4.550 0.016 0.000 0.335 302 Y C 0.567 176.599 175.900 0.220 0.000 1.066 302 Y CA -0.659 57.597 58.100 0.260 0.000 1.116 302 Y CB 0.874 39.595 38.460 0.436 0.000 1.308 302 Y HN 0.672 nan 8.280 nan 0.000 0.502 303 S N 1.368 117.355 115.700 0.478 0.000 3.184 303 S HA 0.290 4.771 4.470 0.020 0.000 0.376 303 S C 1.107 175.782 174.600 0.126 0.000 1.163 303 S CA 1.364 59.735 58.200 0.285 0.000 1.314 303 S CB -0.894 62.493 63.200 0.312 0.000 0.962 303 S HN 1.610 nan 8.310 nan 0.000 0.543 304 G N 2.280 111.074 108.800 -0.009 0.000 2.194 304 G HA2 -0.234 3.737 3.960 0.020 0.000 0.236 304 G HA3 -0.234 3.737 3.960 0.020 0.000 0.236 304 G C -0.125 174.660 174.900 -0.193 0.000 0.987 304 G CA 0.323 45.379 45.100 -0.072 0.000 0.635 304 G HN 0.696 nan 8.290 nan 0.000 0.520 305 K N 0.818 120.976 120.400 -0.403 0.000 2.482 305 K HA 0.589 4.920 4.320 0.020 0.000 0.251 305 K C -0.629 175.733 176.600 -0.396 0.000 0.936 305 K CA -0.739 55.246 56.287 -0.503 0.000 0.791 305 K CB 1.556 33.480 32.500 -0.960 0.000 1.213 305 K HN 0.214 nan 8.250 nan 0.000 0.428 306 E N 3.330 123.406 120.200 -0.207 0.000 2.227 306 E HA 0.044 4.406 4.350 0.020 0.000 0.282 306 E C -0.785 175.749 176.600 -0.110 0.000 1.015 306 E CA -0.565 55.769 56.400 -0.111 0.000 0.823 306 E CB 0.842 30.532 29.700 -0.017 0.000 1.081 306 E HN 0.697 nan 8.360 nan 0.000 0.396 307 D N 4.057 124.398 120.400 -0.099 0.000 2.533 307 D HA -0.078 4.574 4.640 0.020 0.000 0.236 307 D C 0.543 176.790 176.300 -0.087 0.000 1.137 307 D CA 0.498 54.439 54.000 -0.097 0.000 0.867 307 D CB 0.900 41.634 40.800 -0.110 0.000 1.170 307 D HN 0.503 nan 8.370 nan 0.000 0.474 308 K N 2.372 122.721 120.400 -0.085 0.000 2.152 308 K HA -0.138 4.194 4.320 0.020 0.000 0.206 308 K C 1.253 177.816 176.600 -0.062 0.000 1.048 308 K CA 0.958 57.206 56.287 -0.065 0.000 0.933 308 K CB 0.266 32.729 32.500 -0.062 0.000 0.721 308 K HN 0.429 nan 8.250 nan 0.000 0.447 309 E N 0.442 120.602 120.200 -0.065 0.000 2.474 309 E HA -0.021 4.340 4.350 0.020 0.000 0.195 309 E C 1.618 178.180 176.600 -0.063 0.000 1.039 309 E CA 0.040 56.424 56.400 -0.026 0.000 0.881 309 E CB 0.191 29.901 29.700 0.016 0.000 0.970 309 E HN 0.142 nan 8.360 nan 0.000 0.486 310 L N 1.475 122.611 121.223 -0.144 0.000 2.013 310 L HA -0.198 4.154 4.340 0.020 0.000 0.212 310 L C 2.169 178.758 176.870 -0.468 0.000 1.073 310 L CA 2.225 56.909 54.840 -0.260 0.000 0.753 310 L CB -0.669 41.244 42.059 -0.243 0.000 0.890 310 L HN 0.074 nan 8.230 nan 0.000 0.432 311 A N -1.296 121.184 122.820 -0.567 0.000 1.865 311 A HA -0.343 3.989 4.320 0.020 0.000 0.217 311 A C 2.326 179.747 177.584 -0.272 0.000 1.191 311 A CA 2.067 53.702 52.037 -0.670 0.000 0.623 311 A CB -1.186 17.645 19.000 -0.282 0.000 0.826 311 A HN 0.751 nan 8.150 nan 0.000 0.444 312 H N -0.031 118.926 119.070 -0.188 0.000 2.357 312 H HA -0.056 4.512 4.556 0.019 0.000 0.301 312 H C 1.943 177.226 175.328 -0.074 0.000 1.082 312 H CA 2.106 58.104 56.048 -0.083 0.000 1.342 312 H CB -0.414 29.335 29.762 -0.022 0.000 1.389 312 H HN 0.648 nan 8.280 nan 0.000 0.511 313 N N -0.414 118.205 118.700 -0.136 0.000 2.058 313 N HA -0.136 4.616 4.740 0.020 0.000 0.191 313 N C 1.580 176.792 175.510 -0.496 0.000 1.037 313 N CA 1.195 54.113 53.050 -0.220 0.000 0.848 313 N CB 0.088 38.525 38.487 -0.083 0.000 1.021 313 N HN 0.217 nan 8.380 nan 0.000 0.422 314 I N 1.750 122.048 120.570 -0.454 0.000 2.226 314 I HA -0.237 3.945 4.170 0.020 0.000 0.245 314 I C 2.314 178.216 176.117 -0.358 0.000 1.100 314 I CA 1.324 62.335 61.300 -0.483 0.000 1.374 314 I CB -1.072 36.745 38.000 -0.304 0.000 1.057 314 I HN 0.193 nan 8.210 nan 0.000 0.413 315 K N 0.708 120.946 120.400 -0.270 0.000 2.032 315 K HA -0.213 4.118 4.320 0.020 0.000 0.209 315 K C 2.032 178.499 176.600 -0.221 0.000 1.048 315 K CA 1.461 57.644 56.287 -0.174 0.000 0.927 315 K CB 0.119 32.553 32.500 -0.111 0.000 0.712 315 K HN 0.156 nan 8.250 nan 0.000 0.441 316 E N 0.781 120.774 120.200 -0.345 0.000 2.072 316 E HA -0.136 4.226 4.350 0.020 0.000 0.191 316 E C 2.143 178.517 176.600 -0.376 0.000 0.985 316 E CA 0.951 57.157 56.400 -0.323 0.000 0.801 316 E CB -0.181 29.329 29.700 -0.317 0.000 0.750 316 E HN 0.362 nan 8.360 nan 0.000 0.452 317 L N 1.177 122.042 121.223 -0.596 0.000 2.046 317 L HA -0.186 4.166 4.340 0.020 0.000 0.208 317 L C 2.159 178.894 176.870 -0.226 0.000 1.077 317 L CA 0.890 55.394 54.840 -0.560 0.000 0.747 317 L CB -0.561 40.948 42.059 -0.917 0.000 0.896 317 L HN 0.060 nan 8.230 nan 0.000 0.432 318 N N 0.315 118.912 118.700 -0.170 0.000 2.069 318 N HA -0.208 4.544 4.740 0.020 0.000 0.191 318 N C 1.931 177.427 175.510 -0.024 0.000 1.031 318 N CA 1.299 54.345 53.050 -0.006 0.000 0.852 318 N CB -0.287 38.206 38.487 0.011 0.000 1.018 318 N HN 0.243 nan 8.380 nan 0.000 0.423 319 R N 0.541 121.005 120.500 -0.059 0.000 2.096 319 R HA 0.021 4.373 4.340 0.020 0.000 0.235 319 R C 1.745 178.028 176.300 -0.028 0.000 1.127 319 R CA 0.926 57.005 56.100 -0.035 0.000 0.968 319 R CB -0.100 30.177 30.300 -0.038 0.000 0.861 319 R HN 0.205 nan 8.270 nan 0.000 0.440 320 L N -0.779 120.415 121.223 -0.049 0.000 2.509 320 L HA 0.235 4.587 4.340 0.020 0.000 0.222 320 L C 1.054 177.912 176.870 -0.020 0.000 1.123 320 L CA 0.446 55.269 54.840 -0.029 0.000 0.856 320 L CB 0.319 42.360 42.059 -0.031 0.000 0.985 320 L HN 0.514 nan 8.230 nan 0.000 0.456 321 G N 1.290 110.080 108.800 -0.017 0.000 2.225 321 G HA2 -0.230 3.742 3.960 0.020 0.000 0.264 321 G HA3 -0.230 3.742 3.960 0.020 0.000 0.264 321 G C 0.093 174.998 174.900 0.009 0.000 1.060 321 G CA -0.342 44.762 45.100 0.006 0.000 0.833 321 G HN 0.132 nan 8.290 nan 0.000 0.498 322 I N 0.737 121.304 120.570 -0.006 0.000 2.416 322 I HA 0.264 4.446 4.170 0.020 0.000 0.288 322 I C -1.733 174.436 176.117 0.087 0.000 1.051 322 I CA -3.131 58.165 61.300 -0.007 0.000 1.375 322 I CB 0.355 38.279 38.000 -0.126 0.000 1.407 322 I HN -0.093 nan 8.210 nan 0.000 0.516 323 P HA 0.225 nan 4.420 nan 0.000 0.271 323 P C -1.208 176.187 177.300 0.158 0.000 1.220 323 P CA 0.305 63.460 63.100 0.091 0.000 0.768 323 P CB 0.208 31.985 31.700 0.128 0.000 0.848 324 Y N 0.482 120.795 120.300 0.022 0.000 2.597 324 Y HA 0.840 5.401 4.550 0.019 0.000 0.340 324 Y C -0.175 175.761 175.900 0.060 0.000 1.097 324 Y CA -1.266 56.808 58.100 -0.043 0.000 1.037 324 Y CB 0.762 39.135 38.460 -0.146 0.000 1.305 324 Y HN 0.522 nan 8.280 nan 0.000 0.463 325 G N 0.282 109.175 108.800 0.156 0.000 3.211 325 G HA2 0.762 4.734 3.960 0.020 0.000 0.262 325 G HA3 0.762 4.734 3.960 0.020 0.000 0.262 325 G C -1.244 173.822 174.900 0.278 0.000 1.352 325 G CA -0.563 44.643 45.100 0.178 0.000 1.004 325 G HN 1.483 nan 8.290 nan 0.000 0.559 326 V N -2.870 117.232 119.914 0.314 0.000 3.188 326 V HA 0.897 5.029 4.120 0.020 0.000 0.305 326 V C -1.382 175.012 176.094 0.500 0.000 1.232 326 V CA -1.249 61.250 62.300 0.332 0.000 1.043 326 V CB 1.291 33.242 31.823 0.214 0.000 1.068 326 V HN 1.534 nan 8.190 nan 0.000 0.439 327 Y N 1.267 121.750 120.300 0.304 0.000 2.513 327 Y HA 0.875 5.436 4.550 0.018 0.000 0.340 327 Y C -1.680 174.382 175.900 0.270 0.000 1.055 327 Y CA -1.523 56.788 58.100 0.353 0.000 1.020 327 Y CB 1.927 40.627 38.460 0.400 0.000 1.301 327 Y HN 0.850 nan 8.280 nan 0.000 0.453 328 L N 4.906 126.340 121.223 0.351 0.000 2.305 328 L HA 0.471 4.823 4.340 0.020 0.000 0.284 328 L C -1.303 175.746 176.870 0.300 0.000 1.013 328 L CA -0.804 54.185 54.840 0.247 0.000 0.819 328 L CB 0.909 43.130 42.059 0.269 0.000 1.227 328 L HN 0.786 nan 8.230 nan 0.000 0.417 329 Y N 3.927 124.342 120.300 0.192 0.000 2.496 329 Y HA 0.244 4.806 4.550 0.020 0.000 0.334 329 Y C 0.465 176.369 175.900 0.007 0.000 1.080 329 Y CA 0.515 58.691 58.100 0.127 0.000 1.355 329 Y CB 0.701 39.260 38.460 0.165 0.000 1.193 329 Y HN 0.698 nan 8.280 nan 0.000 0.523 330 T N 6.170 120.405 114.554 -0.531 0.000 2.806 330 T HA 0.200 4.562 4.350 0.020 0.000 0.290 330 T C -0.415 173.900 174.700 -0.643 0.000 0.966 330 T CA -0.169 61.691 62.100 -0.400 0.000 1.060 330 T CB 0.244 68.815 68.868 -0.495 0.000 0.927 330 T HN 0.652 nan 8.240 nan 0.000 0.485 331 Y N 3.092 123.152 120.300 -0.400 0.000 2.708 331 Y HA 0.518 5.076 4.550 0.013 0.000 0.287 331 Y C 1.203 176.599 175.900 -0.840 0.000 1.145 331 Y CA -0.663 56.803 58.100 -1.058 0.000 1.249 331 Y CB -0.166 37.958 38.460 -0.560 0.000 1.152 331 Y HN 0.803 nan 8.280 nan 0.000 0.532 332 A N 0.281 122.989 122.820 -0.187 0.000 2.406 332 A HA 0.235 4.567 4.320 0.020 0.000 0.243 332 A C 1.017 178.685 177.584 0.140 0.000 1.082 332 A CA 0.182 52.227 52.037 0.013 0.000 0.786 332 A CB 0.480 19.519 19.000 0.065 0.000 1.029 332 A HN 0.578 nan 8.150 nan 0.000 0.495 333 E N -0.870 119.370 120.200 0.067 0.000 2.653 333 E HA 0.075 4.436 4.350 0.020 0.000 0.218 333 E C -0.316 176.240 176.600 -0.075 0.000 0.911 333 E CA 0.222 56.681 56.400 0.098 0.000 1.355 333 E CB 0.150 29.989 29.700 0.231 0.000 1.314 333 E HN 0.930 nan 8.360 nan 0.000 0.686 334 N N -1.210 117.442 118.700 -0.080 0.000 3.339 334 N HA 0.068 4.820 4.740 0.020 0.000 0.275 334 N C -0.038 175.451 175.510 -0.036 0.000 1.514 334 N CA -0.470 52.538 53.050 -0.071 0.000 0.879 334 N CB 0.652 39.126 38.487 -0.023 0.000 1.557 334 N HN -0.206 nan 8.380 nan 0.000 0.524 335 E N 0.062 120.251 120.200 -0.018 0.000 2.204 335 E HA -0.054 4.308 4.350 0.020 0.000 0.194 335 E C 1.096 177.712 176.600 0.026 0.000 0.989 335 E CA 1.761 58.167 56.400 0.009 0.000 0.824 335 E CB -0.067 29.637 29.700 0.005 0.000 0.756 335 E HN 0.522 nan 8.360 nan 0.000 0.477 336 T N 1.176 115.744 114.554 0.024 0.000 2.708 336 T HA -0.149 4.213 4.350 0.020 0.000 0.266 336 T C 1.216 175.946 174.700 0.050 0.000 1.037 336 T CA 1.369 63.488 62.100 0.032 0.000 1.146 336 T CB -0.235 68.651 68.868 0.029 0.000 0.865 336 T HN 0.129 nan 8.240 nan 0.000 0.435 337 D N 1.358 121.792 120.400 0.057 0.000 2.117 337 D HA 0.002 4.654 4.640 0.020 0.000 0.197 337 D C 2.376 178.754 176.300 0.129 0.000 0.987 337 D CA 1.185 55.235 54.000 0.082 0.000 0.829 337 D CB -0.411 40.432 40.800 0.071 0.000 0.961 337 D HN 0.407 nan 8.370 nan 0.000 0.460 338 A N 0.834 123.734 122.820 0.133 0.000 1.933 338 A HA -0.197 4.134 4.320 0.020 0.000 0.218 338 A C 2.113 179.803 177.584 0.176 0.000 1.175 338 A CA 1.599 53.759 52.037 0.206 0.000 0.628 338 A CB -0.484 18.616 19.000 0.167 0.000 0.814 338 A HN 0.227 nan 8.150 nan 0.000 0.444 339 E N -0.142 120.113 120.200 0.092 0.000 2.106 339 E HA -0.173 4.189 4.350 0.020 0.000 0.192 339 E C 1.617 178.251 176.600 0.057 0.000 0.984 339 E CA 1.029 57.456 56.400 0.044 0.000 0.806 339 E CB -0.082 29.631 29.700 0.023 0.000 0.750 339 E HN 0.547 nan 8.360 nan 0.000 0.458 340 N N 1.120 119.868 118.700 0.080 0.000 2.244 340 N HA -0.133 4.619 4.740 0.020 0.000 0.183 340 N C 1.177 176.758 175.510 0.118 0.000 1.016 340 N CA 1.057 54.155 53.050 0.079 0.000 0.866 340 N CB -0.178 38.352 38.487 0.073 0.000 0.980 340 N HN 0.234 nan 8.380 nan 0.000 0.430 341 D N 0.858 121.377 120.400 0.198 0.000 2.097 341 D HA -0.024 4.628 4.640 0.020 0.000 0.197 341 D C 1.867 178.367 176.300 0.334 0.000 0.984 341 D CA 1.022 55.206 54.000 0.306 0.000 0.826 341 D CB -0.267 40.802 40.800 0.448 0.000 0.973 341 D HN 0.183 nan 8.370 nan 0.000 0.460 342 A N 1.239 124.190 122.820 0.218 0.000 1.877 342 A HA -0.213 4.119 4.320 0.020 0.000 0.216 342 A C 2.070 179.617 177.584 -0.061 0.000 1.186 342 A CA 1.575 53.528 52.037 -0.141 0.000 0.620 342 A CB -0.439 18.301 19.000 -0.433 0.000 0.822 342 A HN 0.131 nan 8.150 nan 0.000 0.443 343 K N -0.741 119.650 120.400 -0.014 0.000 2.044 343 K HA -0.248 4.084 4.320 0.020 0.000 0.210 343 K C 2.431 179.037 176.600 0.010 0.000 1.049 343 K CA 1.798 58.083 56.287 -0.004 0.000 0.927 343 K CB -0.203 32.301 32.500 0.007 0.000 0.713 343 K HN 0.680 nan 8.250 nan 0.000 0.443 344 Q N 0.369 120.193 119.800 0.041 0.000 2.084 344 Q HA -0.155 4.196 4.340 0.020 0.000 0.202 344 Q C 1.748 177.771 176.000 0.039 0.000 0.978 344 Q CA 1.895 57.724 55.803 0.042 0.000 0.844 344 Q CB 0.022 28.799 28.738 0.064 0.000 0.898 344 Q HN 0.289 nan 8.270 nan 0.000 0.426 345 T N 1.883 116.472 114.554 0.059 0.000 2.674 345 T HA -0.141 4.221 4.350 0.020 0.000 0.265 345 T C 1.890 176.549 174.700 -0.068 0.000 1.039 345 T CA 1.430 63.549 62.100 0.031 0.000 1.150 345 T CB -0.170 68.745 68.868 0.078 0.000 0.864 345 T HN 0.267 nan 8.240 nan 0.000 0.427 346 I N 1.590 122.099 120.570 -0.101 0.000 2.163 346 I HA -0.175 4.006 4.170 0.020 0.000 0.243 346 I C 2.433 178.535 176.117 -0.025 0.000 1.085 346 I CA 1.650 62.894 61.300 -0.093 0.000 1.347 346 I CB -1.296 36.706 38.000 0.004 0.000 1.044 346 I HN 0.412 nan 8.210 nan 0.000 0.408 347 E N 0.571 120.762 120.200 -0.015 0.000 2.085 347 E HA -0.228 4.134 4.350 0.020 0.000 0.194 347 E C 2.233 178.812 176.600 -0.035 0.000 0.994 347 E CA 1.036 57.423 56.400 -0.020 0.000 0.801 347 E CB -0.120 29.567 29.700 -0.021 0.000 0.743 347 E HN 0.217 nan 8.360 nan 0.000 0.453 348 L N 0.632 121.851 121.223 -0.006 0.000 2.056 348 L HA -0.146 4.206 4.340 0.020 0.000 0.207 348 L C 2.177 179.092 176.870 0.075 0.000 1.078 348 L CA 1.425 56.293 54.840 0.047 0.000 0.749 348 L CB -0.680 41.444 42.059 0.107 0.000 0.901 348 L HN 0.195 nan 8.230 nan 0.000 0.433 349 I N -0.589 120.001 120.570 0.032 0.000 2.127 349 I HA -0.366 3.816 4.170 0.020 0.000 0.241 349 I C 2.408 178.567 176.117 0.070 0.000 1.075 349 I CA 1.416 62.743 61.300 0.045 0.000 1.334 349 I CB -0.305 37.651 38.000 -0.074 0.000 1.040 349 I HN 0.262 nan 8.210 nan 0.000 0.405 350 K N 0.583 121.009 120.400 0.044 0.000 2.057 350 K HA -0.202 4.130 4.320 0.020 0.000 0.206 350 K C 2.148 178.728 176.600 -0.034 0.000 1.050 350 K CA 1.073 57.378 56.287 0.030 0.000 0.935 350 K CB -0.251 32.266 32.500 0.028 0.000 0.715 350 K HN 0.232 nan 8.250 nan 0.000 0.439 351 K N 0.596 120.926 120.400 -0.117 0.000 2.044 351 K HA -0.190 4.142 4.320 0.020 0.000 0.210 351 K C 1.256 177.638 176.600 -0.363 0.000 1.049 351 K CA 1.685 57.787 56.287 -0.308 0.000 0.927 351 K CB -0.075 32.121 32.500 -0.508 0.000 0.713 351 K HN 0.127 nan 8.250 nan 0.000 0.443 352 Y N 0.459 120.769 120.300 0.017 0.000 2.468 352 Y HA 0.206 4.767 4.550 0.019 0.000 0.268 352 Y C 0.085 176.003 175.900 0.031 0.000 1.177 352 Y CA -0.226 57.883 58.100 0.015 0.000 1.265 352 Y CB -0.107 38.355 38.460 0.004 0.000 1.103 352 Y HN 0.189 nan 8.280 nan 0.000 0.522 353 N N 1.157 119.934 118.700 0.129 0.000 2.727 353 N HA -0.204 4.548 4.740 0.020 0.000 0.251 353 N C -0.708 174.888 175.510 0.144 0.000 1.040 353 N CA 0.076 53.190 53.050 0.107 0.000 0.712 353 N CB -0.808 37.729 38.487 0.083 0.000 0.912 353 N HN 0.331 nan 8.380 nan 0.000 0.545 354 M N 0.878 120.580 119.600 0.170 0.000 2.219 354 M HA 0.047 4.539 4.480 0.020 0.000 0.353 354 M C 0.627 176.991 176.300 0.105 0.000 1.304 354 M CA 0.254 55.685 55.300 0.218 0.000 1.115 354 M CB 0.530 33.268 32.600 0.230 0.000 1.664 354 M HN 0.146 nan 8.290 nan 0.000 0.459 355 N N 4.737 123.460 118.700 0.038 0.000 2.558 355 N HA 0.390 5.142 4.740 0.020 0.000 0.242 355 N C -1.823 173.403 175.510 -0.474 0.000 0.979 355 N CA -0.298 52.673 53.050 -0.131 0.000 0.931 355 N CB 0.481 38.934 38.487 -0.057 0.000 1.122 355 N HN 0.618 nan 8.380 nan 0.000 0.508 356 L N 2.710 123.749 121.223 -0.305 0.000 2.259 356 L HA 0.338 4.690 4.340 0.020 0.000 0.288 356 L C 1.118 177.843 176.870 -0.242 0.000 1.051 356 L CA -0.368 54.270 54.840 -0.337 0.000 0.824 356 L CB 1.106 43.093 42.059 -0.120 0.000 1.206 356 L HN 0.482 nan 8.230 nan 0.000 0.429 357 S N 1.226 116.753 115.700 -0.289 0.000 2.439 357 S HA 0.095 4.577 4.470 0.020 0.000 0.224 357 S C 0.284 174.699 174.600 -0.308 0.000 1.029 357 S CA 0.577 58.632 58.200 -0.242 0.000 0.946 357 S CB 0.047 63.122 63.200 -0.208 0.000 0.797 357 S HN 0.368 nan 8.310 nan 0.000 0.504 358 Y N 1.194 121.386 120.300 -0.180 0.000 2.488 358 Y HA 0.440 5.002 4.550 0.019 0.000 0.325 358 Y C -2.397 173.474 175.900 -0.048 0.000 1.204 358 Y CA -2.579 55.442 58.100 -0.131 0.000 1.229 358 Y CB 0.251 38.570 38.460 -0.235 0.000 1.274 358 Y HN -0.048 nan 8.280 nan 0.000 0.493 359 P HA 0.045 nan 4.420 nan 0.000 0.271 359 P C -0.821 176.468 177.300 -0.018 0.000 1.238 359 P CA 0.077 63.182 63.100 0.008 0.000 0.794 359 P CB 0.513 32.113 31.700 -0.166 0.000 0.959 360 I N 1.228 121.788 120.570 -0.016 0.000 2.371 360 I HA 0.144 4.326 4.170 0.020 0.000 0.290 360 I C -0.180 175.972 176.117 0.059 0.000 1.028 360 I CA -0.017 61.332 61.300 0.082 0.000 1.345 360 I CB -0.029 38.008 38.000 0.063 0.000 1.407 360 I HN 0.248 nan 8.210 nan 0.000 0.501 361 Y N 5.764 126.332 120.300 0.447 0.000 2.335 361 Y HA 0.286 4.847 4.550 0.018 0.000 0.338 361 Y C -0.353 175.844 175.900 0.495 0.000 0.977 361 Y CA -0.545 57.875 58.100 0.533 0.000 1.114 361 Y CB 1.075 39.936 38.460 0.667 0.000 1.182 361 Y HN 0.356 nan 8.280 nan 0.000 0.463 362 Y N 4.056 124.578 120.300 0.370 0.000 2.556 362 Y HA 0.139 4.697 4.550 0.014 0.000 0.352 362 Y C -0.015 176.002 175.900 0.195 0.000 1.006 362 Y CA -1.439 56.702 58.100 0.069 0.000 1.277 362 Y CB 0.024 38.375 38.460 -0.182 0.000 1.136 362 Y HN 0.532 nan 8.280 nan 0.000 0.523 363 D N 5.153 125.626 120.400 0.121 0.000 2.359 363 D HA 0.141 4.793 4.640 0.020 0.000 0.250 363 D C -1.004 175.125 176.300 -0.284 0.000 1.264 363 D CA 0.207 54.258 54.000 0.086 0.000 0.911 363 D CB 0.290 41.225 40.800 0.226 0.000 1.056 363 D HN 0.209 nan 8.370 nan 0.000 0.499 364 V N 5.191 124.929 119.914 -0.293 0.000 2.328 364 V HA 0.358 4.490 4.120 0.020 0.000 0.278 364 V C 0.414 176.183 176.094 -0.541 0.000 1.021 364 V CA -0.478 61.503 62.300 -0.532 0.000 0.838 364 V CB 1.090 32.581 31.823 -0.554 0.000 0.999 364 V HN 0.453 nan 8.190 nan 0.000 0.447 365 E N 2.863 122.775 120.200 -0.481 0.000 2.450 365 E HA 0.338 4.700 4.350 0.020 0.000 0.272 365 E C -0.742 175.739 176.600 -0.198 0.000 0.967 365 E CA -1.116 55.138 56.400 -0.244 0.000 0.818 365 E CB 1.483 31.250 29.700 0.112 0.000 1.401 365 E HN 0.488 nan 8.360 nan 0.000 0.450 366 N N 2.475 121.161 118.700 -0.023 0.000 2.895 366 N HA 0.024 4.776 4.740 0.020 0.000 0.277 366 N C -0.836 174.677 175.510 0.005 0.000 1.185 366 N CA -0.375 52.626 53.050 -0.082 0.000 1.106 366 N CB 0.115 38.590 38.487 -0.019 0.000 1.422 366 N HN 0.353 nan 8.380 nan 0.000 0.521 367 W N 1.647 122.959 121.300 0.019 0.000 2.184 367 W HA 0.454 5.107 4.660 -0.012 0.000 0.338 367 W C -0.396 176.220 176.519 0.161 0.000 1.257 367 W CA -0.711 56.694 57.345 0.101 0.000 1.243 367 W CB 0.342 29.775 29.460 -0.046 0.000 1.122 367 W HN 0.269 nan 8.180 nan 0.000 0.585 368 E N 1.884 122.464 120.200 0.634 0.000 2.335 368 E HA 0.227 4.589 4.350 0.020 0.000 0.280 368 E C -1.420 175.582 176.600 0.669 0.000 0.918 368 E CA -0.695 55.975 56.400 0.449 0.000 0.765 368 E CB 1.962 31.762 29.700 0.166 0.000 1.218 368 E HN 0.524 nan 8.360 nan 0.000 0.425 369 Y N 1.759 122.332 120.300 0.455 0.000 2.426 369 Y HA -0.029 4.533 4.550 0.020 0.000 0.344 369 Y C 1.690 177.671 175.900 0.134 0.000 1.256 369 Y CA -0.846 57.388 58.100 0.223 0.000 1.451 369 Y CB 0.881 39.423 38.460 0.137 0.000 1.342 369 Y HN 0.359 nan 8.280 nan 0.000 0.600 370 V N 1.124 121.171 119.914 0.220 0.000 2.427 370 V HA -0.336 3.796 4.120 0.020 0.000 0.248 370 V C 1.540 177.705 176.094 0.117 0.000 1.051 370 V CA 2.212 64.585 62.300 0.122 0.000 1.048 370 V CB -0.663 31.189 31.823 0.049 0.000 0.666 370 V HN 0.825 nan 8.190 nan 0.000 0.456 371 N N -0.286 118.494 118.700 0.133 0.000 2.521 371 N HA -0.094 4.658 4.740 0.020 0.000 0.188 371 N C 0.785 176.376 175.510 0.135 0.000 1.146 371 N CA 0.369 53.490 53.050 0.117 0.000 0.893 371 N CB -0.475 38.072 38.487 0.100 0.000 0.975 371 N HN 0.488 nan 8.380 nan 0.000 0.451 372 K N -1.570 118.932 120.400 0.171 0.000 3.349 372 K HA -0.234 4.098 4.320 0.020 0.000 0.310 372 K C 0.869 177.531 176.600 0.102 0.000 1.267 372 K CA 0.902 57.266 56.287 0.128 0.000 0.920 372 K CB -1.993 30.556 32.500 0.080 0.000 1.240 372 K HN 0.554 nan 8.250 nan 0.000 0.453 373 S N -0.069 115.724 115.700 0.156 0.000 2.382 373 S HA -0.092 4.390 4.470 0.020 0.000 0.228 373 S C 0.723 175.347 174.600 0.041 0.000 1.027 373 S CA 0.742 59.017 58.200 0.124 0.000 0.991 373 S CB 0.111 63.430 63.200 0.198 0.000 0.823 373 S HN 0.334 nan 8.310 nan 0.000 0.469 374 K N 0.665 121.015 120.400 -0.083 0.000 2.443 374 K HA 0.642 4.974 4.320 0.020 0.000 0.251 374 K C -0.864 175.566 176.600 -0.284 0.000 0.972 374 K CA -0.934 55.199 56.287 -0.256 0.000 0.833 374 K CB 2.109 34.352 32.500 -0.429 0.000 1.317 374 K HN 0.396 nan 8.250 nan 0.000 0.441 375 R N -0.265 119.980 120.500 -0.426 0.000 2.710 375 R HA 0.627 4.979 4.340 0.020 0.000 0.270 375 R C -1.119 174.435 176.300 -1.243 0.000 1.021 375 R CA -1.176 54.465 56.100 -0.765 0.000 0.889 375 R CB 1.113 31.196 30.300 -0.362 0.000 1.243 375 R HN 0.594 nan 8.270 nan 0.000 0.464 376 A N 2.217 124.024 122.820 -1.689 0.000 2.561 376 A HA 0.269 4.601 4.320 0.020 0.000 0.234 376 A C -1.914 175.461 177.584 -0.348 0.000 1.055 376 A CA -0.660 50.671 52.037 -1.177 0.000 0.756 376 A CB -0.666 17.850 19.000 -0.807 0.000 0.986 376 A HN 0.516 nan 8.150 nan 0.000 0.505 377 P HA 0.003 nan 4.420 nan 0.000 0.266 377 P C 0.771 178.164 177.300 0.154 0.000 1.186 377 P CA 0.749 63.861 63.100 0.020 0.000 0.767 377 P CB 0.593 32.240 31.700 -0.088 0.000 0.820 378 S N -0.015 115.720 115.700 0.059 0.000 2.483 378 S HA -0.009 4.473 4.470 0.020 0.000 0.221 378 S C 0.548 175.198 174.600 0.082 0.000 1.030 378 S CA -0.137 58.091 58.200 0.046 0.000 0.925 378 S CB -0.477 62.718 63.200 -0.008 0.000 0.795 378 S HN 0.592 nan 8.310 nan 0.000 0.511 379 D N 1.583 122.036 120.400 0.087 0.000 2.345 379 D HA 0.116 4.768 4.640 0.020 0.000 0.247 379 D C 0.339 176.716 176.300 0.129 0.000 1.108 379 D CA -0.066 53.978 54.000 0.074 0.000 0.894 379 D CB 1.103 41.922 40.800 0.031 0.000 1.203 379 D HN -0.017 nan 8.370 nan 0.000 0.430 380 T N 1.936 116.537 114.554 0.079 0.000 2.720 380 T HA -0.176 4.186 4.350 0.020 0.000 0.268 380 T C 1.045 175.758 174.700 0.022 0.000 1.037 380 T CA 1.631 63.771 62.100 0.068 0.000 1.144 380 T CB -0.249 68.638 68.868 0.032 0.000 0.864 380 T HN 0.476 nan 8.240 nan 0.000 0.444 381 D N 0.547 120.934 120.400 -0.022 0.000 2.144 381 D HA -0.062 4.590 4.640 0.020 0.000 0.199 381 D C 2.305 178.579 176.300 -0.044 0.000 0.984 381 D CA 1.150 55.109 54.000 -0.067 0.000 0.834 381 D CB -0.340 40.432 40.800 -0.046 0.000 0.955 381 D HN 0.297 nan 8.370 nan 0.000 0.465 382 T N -0.989 113.545 114.554 -0.034 0.000 2.821 382 T HA -0.140 4.222 4.350 0.020 0.000 0.267 382 T C 1.452 176.047 174.700 -0.175 0.000 1.046 382 T CA 0.849 62.877 62.100 -0.119 0.000 1.139 382 T CB -0.338 68.422 68.868 -0.179 0.000 0.871 382 T HN 0.327 nan 8.240 nan 0.000 0.454 383 W N 0.729 122.023 121.300 -0.011 0.000 2.518 383 W HA 0.060 4.753 4.660 0.056 0.000 0.273 383 W C 2.289 178.821 176.519 0.022 0.000 1.247 383 W CA -0.115 57.239 57.345 0.015 0.000 1.288 383 W CB -0.509 28.946 29.460 -0.009 0.000 1.107 383 W HN -0.018 nan 8.180 nan 0.000 0.586 384 V N 0.921 120.920 119.914 0.142 0.000 2.332 384 V HA -0.336 3.795 4.120 0.020 0.000 0.248 384 V C 2.129 178.272 176.094 0.081 0.000 1.055 384 V CA 1.941 64.270 62.300 0.049 0.000 1.038 384 V CB -0.774 30.926 31.823 -0.205 0.000 0.651 384 V HN 0.168 nan 8.190 nan 0.000 0.450 385 K N -0.251 120.168 120.400 0.031 0.000 2.025 385 K HA -0.080 4.251 4.320 0.020 0.000 0.207 385 K C 2.093 178.721 176.600 0.047 0.000 1.049 385 K CA 1.603 57.903 56.287 0.022 0.000 0.933 385 K CB -0.318 32.169 32.500 -0.021 0.000 0.714 385 K HN 0.363 nan 8.250 nan 0.000 0.438 386 I N 1.109 121.694 120.570 0.026 0.000 2.099 386 I HA -0.317 3.865 4.170 0.020 0.000 0.239 386 I C 2.346 178.604 176.117 0.236 0.000 1.066 386 I CA 1.454 62.793 61.300 0.066 0.000 1.324 386 I CB -0.307 37.610 38.000 -0.139 0.000 1.037 386 I HN 0.116 nan 8.210 nan 0.000 0.401 387 I N 0.634 121.411 120.570 0.345 0.000 2.179 387 I HA -0.326 3.855 4.170 0.020 0.000 0.242 387 I C 2.177 178.414 176.117 0.200 0.000 1.088 387 I CA 1.789 63.313 61.300 0.372 0.000 1.357 387 I CB -0.594 37.662 38.000 0.428 0.000 1.051 387 I HN 0.293 nan 8.210 nan 0.000 0.409 388 N N 0.471 119.279 118.700 0.180 0.000 2.104 388 N HA -0.270 4.481 4.740 0.020 0.000 0.190 388 N C 1.867 177.416 175.510 0.065 0.000 1.024 388 N CA 1.240 54.367 53.050 0.129 0.000 0.853 388 N CB -0.036 38.526 38.487 0.124 0.000 1.008 388 N HN 0.187 nan 8.380 nan 0.000 0.424 389 K N 0.720 121.160 120.400 0.067 0.000 2.002 389 K HA -0.207 4.125 4.320 0.020 0.000 0.209 389 K C 1.974 178.573 176.600 -0.002 0.000 1.048 389 K CA 1.226 57.533 56.287 0.034 0.000 0.930 389 K CB -0.605 31.922 32.500 0.045 0.000 0.714 389 K HN 0.193 nan 8.250 nan 0.000 0.438 390 Y N 0.560 120.776 120.300 -0.139 0.000 2.081 390 Y HA -0.318 4.242 4.550 0.017 0.000 0.280 390 Y C 1.925 177.669 175.900 -0.261 0.000 1.163 390 Y CA 2.367 60.291 58.100 -0.295 0.000 1.135 390 Y CB -0.149 37.869 38.460 -0.737 0.000 0.970 390 Y HN 0.084 nan 8.280 nan 0.000 0.498 391 M N 0.086 119.593 119.600 -0.156 0.000 2.080 391 M HA -0.241 4.251 4.480 0.020 0.000 0.260 391 M C 1.684 177.873 176.300 -0.185 0.000 1.068 391 M CA 1.886 57.049 55.300 -0.228 0.000 1.109 391 M CB -1.209 31.219 32.600 -0.287 0.000 1.342 391 M HN 0.313 nan 8.290 nan 0.000 0.405 392 D N 0.020 120.354 120.400 -0.110 0.000 2.097 392 D HA -0.102 4.550 4.640 0.020 0.000 0.195 392 D C 2.004 178.244 176.300 -0.099 0.000 0.989 392 D CA 1.766 55.723 54.000 -0.072 0.000 0.827 392 D CB -0.548 40.235 40.800 -0.029 0.000 0.966 392 D HN 0.329 nan 8.370 nan 0.000 0.456 393 T N 1.154 115.625 114.554 -0.138 0.000 2.684 393 T HA -0.152 4.210 4.350 0.020 0.000 0.267 393 T C 1.960 176.562 174.700 -0.163 0.000 1.036 393 T CA 1.064 63.078 62.100 -0.144 0.000 1.148 393 T CB -0.120 68.648 68.868 -0.167 0.000 0.863 393 T HN 0.049 nan 8.240 nan 0.000 0.436 394 M N 1.249 120.683 119.600 -0.278 0.000 2.080 394 M HA -0.071 4.421 4.480 0.020 0.000 0.260 394 M C 2.281 178.553 176.300 -0.047 0.000 1.068 394 M CA 1.582 56.762 55.300 -0.200 0.000 1.109 394 M CB -1.103 31.280 32.600 -0.363 0.000 1.342 394 M HN 0.245 nan 8.290 nan 0.000 0.405 395 K N 0.739 121.088 120.400 -0.085 0.000 2.032 395 K HA -0.228 4.104 4.320 0.020 0.000 0.209 395 K C 2.019 178.590 176.600 -0.049 0.000 1.048 395 K CA 1.887 58.143 56.287 -0.053 0.000 0.927 395 K CB -0.187 32.281 32.500 -0.052 0.000 0.712 395 K HN 0.578 nan 8.250 nan 0.000 0.441 396 Q N -0.676 119.094 119.800 -0.050 0.000 2.369 396 Q HA -0.008 4.344 4.340 0.020 0.000 0.206 396 Q C 1.425 177.397 176.000 -0.047 0.000 0.963 396 Q CA 1.051 56.827 55.803 -0.045 0.000 0.894 396 Q CB 0.038 28.753 28.738 -0.038 0.000 0.965 396 Q HN 0.309 nan 8.270 nan 0.000 0.475 397 A N 0.612 123.412 122.820 -0.033 0.000 2.218 397 A HA 0.421 4.753 4.320 0.020 0.000 0.209 397 A C 1.572 179.073 177.584 -0.137 0.000 1.168 397 A CA 0.617 52.643 52.037 -0.018 0.000 0.804 397 A CB -0.140 18.913 19.000 0.088 0.000 0.834 397 A HN 0.708 nan 8.150 nan 0.000 0.482 398 G N -2.495 106.202 108.800 -0.171 0.000 2.163 398 G HA2 -0.222 3.750 3.960 0.020 0.000 0.213 398 G HA3 -0.222 3.750 3.960 0.020 0.000 0.213 398 G C -0.239 174.418 174.900 -0.405 0.000 0.991 398 G CA 0.032 44.950 45.100 -0.303 0.000 0.653 398 G HN 0.392 nan 8.290 nan 0.000 0.518 399 Y N 0.929 121.186 120.300 -0.071 0.000 2.369 399 Y HA 0.595 5.157 4.550 0.020 0.000 0.337 399 Y C 1.336 177.186 175.900 -0.083 0.000 0.961 399 Y CA -0.389 57.669 58.100 -0.071 0.000 1.186 399 Y CB 1.562 39.975 38.460 -0.079 0.000 1.139 399 Y HN 0.174 nan 8.280 nan 0.000 0.494 400 Q N 0.922 120.755 119.800 0.054 0.000 2.280 400 Q HA 0.046 4.398 4.340 0.020 0.000 0.228 400 Q C 0.307 176.306 176.000 -0.001 0.000 0.857 400 Q CA -0.010 55.796 55.803 0.005 0.000 0.939 400 Q CB 0.479 29.215 28.738 -0.002 0.000 1.114 400 Q HN 0.465 nan 8.270 nan 0.000 0.514 401 N N 1.156 119.896 118.700 0.066 0.000 3.254 401 N HA 0.091 4.843 4.740 0.020 0.000 0.308 401 N C -1.562 173.998 175.510 0.083 0.000 1.281 401 N CA 0.127 53.254 53.050 0.127 0.000 1.212 401 N CB 0.209 38.787 38.487 0.152 0.000 1.478 401 N HN -0.140 nan 8.380 nan 0.000 0.548 402 V N 2.110 121.956 119.914 -0.113 0.000 2.540 402 V HA 0.504 4.635 4.120 0.020 0.000 0.302 402 V C -0.739 175.163 176.094 -0.320 0.000 1.035 402 V CA -0.730 61.507 62.300 -0.106 0.000 0.873 402 V CB 0.943 32.718 31.823 -0.081 0.000 0.992 402 V HN 0.177 nan 8.190 nan 0.000 0.428 403 Y N 1.793 122.088 120.300 -0.009 0.000 2.677 403 Y HA 0.701 5.263 4.550 0.020 0.000 0.334 403 Y C -0.217 175.904 175.900 0.368 0.000 1.154 403 Y CA -1.051 57.138 58.100 0.148 0.000 1.070 403 Y CB 2.185 40.717 38.460 0.121 0.000 1.294 403 Y HN 0.336 nan 8.280 nan 0.000 0.475 404 V N 1.432 121.729 119.914 0.638 0.000 2.483 404 V HA 0.278 4.410 4.120 0.020 0.000 0.295 404 V C -1.310 175.117 176.094 0.555 0.000 1.035 404 V CA -0.833 61.791 62.300 0.540 0.000 0.896 404 V CB 1.411 33.455 31.823 0.369 0.000 0.986 404 V HN 0.641 nan 8.190 nan 0.000 0.447 405 Y N 4.070 124.534 120.300 0.272 0.000 2.377 405 Y HA 0.766 5.327 4.550 0.018 0.000 0.339 405 Y C -0.024 175.721 175.900 -0.258 0.000 1.011 405 Y CA 0.108 58.168 58.100 -0.066 0.000 1.093 405 Y CB 1.915 40.188 38.460 -0.312 0.000 1.201 405 Y HN 0.667 nan 8.280 nan 0.000 0.455 406 S N 3.600 118.627 115.700 -1.122 0.000 2.672 406 S HA 0.497 4.979 4.470 0.020 0.000 0.271 406 S C -1.847 172.055 174.600 -1.164 0.000 1.171 406 S CA -0.677 56.847 58.200 -1.127 0.000 0.817 406 S CB 0.453 63.171 63.200 -0.804 0.000 1.150 406 S HN 0.717 nan 8.310 nan 0.000 0.478 407 Y N 0.595 120.422 120.300 -0.788 0.000 2.419 407 Y HA 0.660 5.221 4.550 0.019 0.000 0.328 407 Y C 1.451 176.998 175.900 -0.588 0.000 1.162 407 Y CA -0.903 56.804 58.100 -0.654 0.000 1.174 407 Y CB 0.529 38.673 38.460 -0.527 0.000 1.228 407 Y HN 0.795 nan 8.280 nan 0.000 0.473 408 R N 0.999 121.264 120.500 -0.392 0.000 2.112 408 R HA -0.241 4.111 4.340 0.020 0.000 0.242 408 R C 2.199 178.262 176.300 -0.394 0.000 1.137 408 R CA 2.852 58.629 56.100 -0.539 0.000 0.944 408 R CB -0.551 29.552 30.300 -0.328 0.000 0.857 408 R HN 1.015 nan 8.270 nan 0.000 0.435 409 S N 0.194 115.806 115.700 -0.147 0.000 2.383 409 S HA -0.182 4.300 4.470 0.020 0.000 0.229 409 S C 1.956 176.466 174.600 -0.151 0.000 1.030 409 S CA 1.300 59.454 58.200 -0.077 0.000 1.002 409 S CB -0.423 62.790 63.200 0.023 0.000 0.829 409 S HN 0.349 nan 8.310 nan 0.000 0.467 410 L N 0.600 121.628 121.223 -0.324 0.000 2.109 410 L HA 0.210 4.562 4.340 0.020 0.000 0.207 410 L C 2.133 178.767 176.870 -0.394 0.000 1.086 410 L CA 1.123 55.681 54.840 -0.469 0.000 0.760 410 L CB -0.625 40.866 42.059 -0.947 0.000 0.910 410 L HN 0.271 nan 8.230 nan 0.000 0.437 411 L N -0.911 120.038 121.223 -0.456 0.000 2.275 411 L HA -0.131 4.221 4.340 0.020 0.000 0.215 411 L C 2.315 179.178 176.870 -0.013 0.000 1.119 411 L CA 1.376 56.034 54.840 -0.303 0.000 0.790 411 L CB -1.197 40.463 42.059 -0.665 0.000 0.919 411 L HN 0.472 nan 8.230 nan 0.000 0.443 412 Q N -1.453 118.319 119.800 -0.047 0.000 2.354 412 Q HA -0.048 4.304 4.340 0.020 0.000 0.203 412 Q C 1.622 177.649 176.000 0.045 0.000 0.933 412 Q CA 1.303 57.163 55.803 0.094 0.000 0.901 412 Q CB 0.401 29.180 28.738 0.069 0.000 1.007 412 Q HN 0.659 nan 8.270 nan 0.000 0.495 413 T N -1.565 112.974 114.554 -0.025 0.000 2.435 413 T HA 0.026 4.388 4.350 0.020 0.000 0.177 413 T C 1.375 176.055 174.700 -0.034 0.000 0.716 413 T CA -0.120 61.965 62.100 -0.025 0.000 1.523 413 T CB -0.508 68.333 68.868 -0.045 0.000 2.878 413 T HN 0.167 nan 8.240 nan 0.000 0.405 414 R N 0.598 121.050 120.500 -0.081 0.000 2.357 414 R HA 0.204 4.556 4.340 0.020 0.000 0.202 414 R C 0.871 177.123 176.300 -0.080 0.000 1.047 414 R CA 0.644 56.702 56.100 -0.071 0.000 1.034 414 R CB -0.357 29.885 30.300 -0.097 0.000 0.875 414 R HN 0.355 nan 8.270 nan 0.000 0.473 415 L N 0.189 121.357 121.223 -0.091 0.000 2.966 415 L HA 0.255 4.606 4.340 0.020 0.000 0.262 415 L C 0.139 177.042 176.870 0.056 0.000 1.165 415 L CA 0.192 54.994 54.840 -0.063 0.000 0.978 415 L CB 0.516 42.456 42.059 -0.200 0.000 1.337 415 L HN 0.042 nan 8.230 nan 0.000 0.563 416 K N 0.768 121.216 120.400 0.080 0.000 2.054 416 K HA 0.093 4.425 4.320 0.020 0.000 0.242 416 K C -0.910 175.781 176.600 0.152 0.000 1.157 416 K CA 0.142 56.514 56.287 0.142 0.000 1.079 416 K CB -0.416 32.167 32.500 0.138 0.000 1.331 416 K HN 0.203 nan 8.250 nan 0.000 0.317 417 H N 2.132 121.195 119.070 -0.010 0.000 2.954 417 H HA 0.233 4.804 4.556 0.025 0.000 0.361 417 H C -2.389 172.775 175.328 -0.273 0.000 1.122 417 H CA -1.611 54.379 56.048 -0.098 0.000 1.217 417 H CB 2.095 31.840 29.762 -0.029 0.000 1.776 417 H HN 0.189 nan 8.280 nan 0.000 0.533 418 P HA -0.138 nan 4.420 nan 0.000 0.218 418 P C 0.574 177.579 177.300 -0.492 0.000 1.148 418 P CA 1.282 63.678 63.100 -1.173 0.000 0.822 418 P CB 0.388 31.456 31.700 -1.053 0.000 0.784 419 D N -1.543 118.753 120.400 -0.174 0.000 2.277 419 D HA 0.015 4.666 4.640 0.020 0.000 0.208 419 D C 1.911 178.284 176.300 0.121 0.000 0.962 419 D CA 0.744 54.786 54.000 0.070 0.000 0.865 419 D CB -0.137 40.833 40.800 0.284 0.000 0.939 419 D HN 0.232 nan 8.370 nan 0.000 0.510 420 I N 0.095 120.783 120.570 0.197 0.000 2.364 420 I HA -0.096 4.086 4.170 0.020 0.000 0.241 420 I C 2.223 178.451 176.117 0.185 0.000 1.082 420 I CA 0.288 61.735 61.300 0.244 0.000 1.401 420 I CB -0.030 38.104 38.000 0.224 0.000 1.126 420 I HN -0.133 nan 8.210 nan 0.000 0.429 421 L N 1.538 122.844 121.223 0.137 0.000 2.261 421 L HA -0.220 4.132 4.340 0.020 0.000 0.216 421 L C 2.495 179.524 176.870 0.266 0.000 1.114 421 L CA 1.368 56.354 54.840 0.243 0.000 0.777 421 L CB -0.735 41.512 42.059 0.313 0.000 0.910 421 L HN 0.378 nan 8.230 nan 0.000 0.440 422 K N -1.181 119.283 120.400 0.105 0.000 2.362 422 K HA -0.159 4.173 4.320 0.020 0.000 0.200 422 K C 1.398 178.073 176.600 0.125 0.000 1.046 422 K CA 1.211 57.557 56.287 0.099 0.000 0.952 422 K CB -0.201 32.242 32.500 -0.094 0.000 0.753 422 K HN 0.388 nan 8.250 nan 0.000 0.466 423 H N 0.383 119.627 119.070 0.290 0.000 2.551 423 H HA 0.203 4.771 4.556 0.019 0.000 0.271 423 H C -0.276 175.286 175.328 0.390 0.000 0.984 423 H CA -0.147 56.076 56.048 0.292 0.000 1.164 423 H CB 0.494 30.380 29.762 0.207 0.000 1.437 423 H HN -0.056 nan 8.280 nan 0.000 0.550 424 V N 4.054 124.196 119.914 0.379 0.000 2.364 424 V HA 0.079 4.211 4.120 0.020 0.000 0.272 424 V C 0.919 177.028 176.094 0.025 0.000 1.036 424 V CA -0.374 62.094 62.300 0.280 0.000 0.880 424 V CB 1.172 33.157 31.823 0.270 0.000 0.991 424 V HN 0.524 nan 8.190 nan 0.000 0.460 425 N N 3.126 121.819 118.700 -0.011 0.000 2.167 425 N HA 0.032 4.783 4.740 0.020 0.000 0.234 425 N C -0.842 174.664 175.510 -0.007 0.000 1.312 425 N CA -0.262 52.596 53.050 -0.320 0.000 0.861 425 N CB 0.653 38.567 38.487 -0.956 0.000 1.217 425 N HN 0.601 nan 8.380 nan 0.000 0.504 426 W N 1.800 123.055 121.300 -0.076 0.000 2.728 426 W HA 0.585 5.257 4.660 0.020 0.000 0.324 426 W C -1.948 174.504 176.519 -0.111 0.000 1.012 426 W CA -0.973 56.285 57.345 -0.146 0.000 1.279 426 W CB 0.887 30.222 29.460 -0.208 0.000 1.289 426 W HN -0.167 nan 8.180 nan 0.000 0.418 427 V N 5.568 125.454 119.914 -0.047 0.000 2.540 427 V HA 0.782 4.914 4.120 0.020 0.000 0.302 427 V C 0.222 176.231 176.094 -0.142 0.000 1.035 427 V CA -1.009 61.126 62.300 -0.276 0.000 0.873 427 V CB 1.124 32.832 31.823 -0.192 0.000 0.992 427 V HN 0.625 nan 8.190 nan 0.000 0.428 428 A N 3.711 126.294 122.820 -0.395 0.000 2.301 428 A HA 0.896 5.228 4.320 0.020 0.000 0.298 428 A C 0.184 177.691 177.584 -0.128 0.000 1.185 428 A CA 0.006 51.922 52.037 -0.201 0.000 0.830 428 A CB 0.834 19.618 19.000 -0.359 0.000 1.112 428 A HN 1.690 nan 8.150 nan 0.000 0.508 429 A N 2.455 125.355 122.820 0.134 0.000 2.604 429 A HA 0.528 4.860 4.320 0.020 0.000 0.285 429 A C -1.444 176.393 177.584 0.421 0.000 1.095 429 A CA -0.512 51.636 52.037 0.185 0.000 0.842 429 A CB 0.279 19.466 19.000 0.312 0.000 1.385 429 A HN 0.694 nan 8.150 nan 0.000 0.404 430 Y N 2.410 122.804 120.300 0.156 0.000 2.724 430 Y HA 0.388 4.950 4.550 0.020 0.000 0.354 430 Y C 1.347 177.353 175.900 0.176 0.000 1.270 430 Y CA 0.049 58.217 58.100 0.114 0.000 1.902 430 Y CB -0.746 37.722 38.460 0.013 0.000 1.981 430 Y HN 0.682 nan 8.280 nan 0.000 0.428 431 T N -4.079 110.750 114.554 0.458 0.000 2.831 431 T HA 0.338 4.700 4.350 0.020 0.000 0.287 431 T C 0.895 175.853 174.700 0.429 0.000 1.070 431 T CA -0.955 61.363 62.100 0.363 0.000 1.010 431 T CB 1.364 70.404 68.868 0.288 0.000 1.264 431 T HN 0.125 nan 8.240 nan 0.000 0.532 432 N N 0.547 119.422 118.700 0.292 0.000 2.409 432 N HA 0.282 5.034 4.740 0.020 0.000 0.179 432 N C 0.439 176.113 175.510 0.273 0.000 1.032 432 N CA 0.810 54.012 53.050 0.253 0.000 0.898 432 N CB -0.062 38.514 38.487 0.148 0.000 0.971 432 N HN 0.925 nan 8.380 nan 0.000 0.441 433 A N -0.430 122.508 122.820 0.197 0.000 2.589 433 A HA 0.380 4.712 4.320 0.020 0.000 0.296 433 A C 0.464 177.865 177.584 -0.306 0.000 1.062 433 A CA -0.636 51.348 52.037 -0.088 0.000 0.686 433 A CB 0.605 19.546 19.000 -0.098 0.000 1.282 433 A HN -0.016 nan 8.150 nan 0.000 0.404 434 L N 1.333 121.979 121.223 -0.961 0.000 1.989 434 L HA -0.018 4.334 4.340 0.020 0.000 0.211 434 L C 0.972 177.700 176.870 -0.237 0.000 1.071 434 L CA 2.928 57.296 54.840 -0.787 0.000 0.749 434 L CB -0.960 40.447 42.059 -1.086 0.000 0.890 434 L HN 0.916 nan 8.230 nan 0.000 0.431 435 E N -1.355 118.733 120.200 -0.187 0.000 2.210 435 E HA -0.286 4.076 4.350 0.020 0.000 0.201 435 E C -0.919 175.734 176.600 0.087 0.000 1.339 435 E CA 0.818 57.188 56.400 -0.049 0.000 0.699 435 E CB -1.631 28.051 29.700 -0.030 0.000 1.126 435 E HN 0.540 nan 8.360 nan 0.000 0.355 436 W N 0.800 122.020 121.300 -0.134 0.000 3.405 436 W HA 0.324 4.996 4.660 0.020 0.000 0.329 436 W C -1.197 175.281 176.519 -0.068 0.000 1.142 436 W CA -0.528 56.764 57.345 -0.089 0.000 1.235 436 W CB 1.279 30.686 29.460 -0.088 0.000 1.341 436 W HN -0.138 nan 8.180 nan 0.000 0.481 437 E N 3.581 123.345 120.200 -0.728 0.000 2.195 437 E HA 0.253 4.615 4.350 0.020 0.000 0.271 437 E C -1.298 174.623 176.600 -1.131 0.000 0.923 437 E CA -0.913 55.072 56.400 -0.693 0.000 0.790 437 E CB 2.247 31.709 29.700 -0.398 0.000 1.155 437 E HN 0.565 nan 8.360 nan 0.000 0.402 438 N N 3.384 121.621 118.700 -0.771 0.000 2.623 438 N HA 0.236 4.988 4.740 0.020 0.000 0.256 438 N C -2.030 173.279 175.510 -0.336 0.000 1.045 438 N CA -1.710 50.984 53.050 -0.593 0.000 0.863 438 N CB 1.192 39.464 38.487 -0.359 0.000 1.182 438 N HN 0.012 nan 8.380 nan 0.000 0.523 439 P HA -0.049 nan 4.420 nan 0.000 0.221 439 P C 0.029 177.041 177.300 -0.480 0.000 1.150 439 P CA 0.987 63.751 63.100 -0.560 0.000 0.800 439 P CB 0.072 31.267 31.700 -0.842 0.000 0.787 440 Y N -3.039 117.244 120.300 -0.028 0.000 2.490 440 Y HA 0.190 4.754 4.550 0.022 0.000 0.281 440 Y C 0.731 176.699 175.900 0.113 0.000 1.174 440 Y CA -0.255 57.858 58.100 0.020 0.000 1.295 440 Y CB -0.535 37.936 38.460 0.018 0.000 1.062 440 Y HN -0.055 nan 8.280 nan 0.000 0.522 441 Y N -0.053 120.298 120.300 0.084 0.000 2.442 441 Y HA 0.610 5.173 4.550 0.020 0.000 0.344 441 Y C -0.815 175.103 175.900 0.031 0.000 0.976 441 Y CA -1.496 56.664 58.100 0.100 0.000 1.040 441 Y CB 1.818 40.381 38.460 0.171 0.000 1.228 441 Y HN -0.247 nan 8.280 nan 0.000 0.451 442 S N 4.316 119.505 115.700 -0.852 0.000 2.557 442 S HA 0.902 5.383 4.470 0.020 0.000 0.291 442 S C -0.357 173.742 174.600 -0.835 0.000 1.116 442 S CA 0.449 58.282 58.200 -0.612 0.000 0.992 442 S CB 0.890 63.910 63.200 -0.300 0.000 1.028 442 S HN 1.722 nan 8.310 nan 0.000 0.484 443 G N 2.993 111.551 108.800 -0.404 0.000 2.298 443 G HA2 0.025 3.997 3.960 0.020 0.000 0.309 443 G HA3 0.025 3.997 3.960 0.020 0.000 0.309 443 G C -1.073 173.865 174.900 0.062 0.000 1.279 443 G CA -0.822 44.184 45.100 -0.158 0.000 1.042 443 G HN 0.805 nan 8.290 nan 0.000 0.480 444 E N 0.992 121.264 120.200 0.120 0.000 2.452 444 E HA 0.408 4.770 4.350 0.020 0.000 0.261 444 E C 0.374 176.996 176.600 0.037 0.000 0.987 444 E CA 0.677 57.136 56.400 0.098 0.000 0.926 444 E CB 0.206 30.018 29.700 0.188 0.000 0.934 444 E HN 0.626 nan 8.360 nan 0.000 0.452 445 K N 1.310 121.496 120.400 -0.357 0.000 2.533 445 K HA 0.677 5.008 4.320 0.020 0.000 0.272 445 K C -0.770 175.068 176.600 -1.269 0.000 0.985 445 K CA -1.173 54.730 56.287 -0.641 0.000 0.876 445 K CB 1.713 33.975 32.500 -0.397 0.000 1.452 445 K HN 0.403 nan 8.250 nan 0.000 0.439 446 G N 0.264 108.284 108.800 -1.301 0.000 2.482 446 G HA2 0.536 4.508 3.960 0.020 0.000 0.317 446 G HA3 0.536 4.508 3.960 0.020 0.000 0.317 446 G C -2.277 172.627 174.900 0.007 0.000 1.241 446 G CA -0.728 43.613 45.100 -1.265 0.000 0.967 446 G HN 0.581 nan 8.290 nan 0.000 0.482 447 W N 2.540 123.943 121.300 0.173 0.000 2.424 447 W HA 0.502 5.173 4.660 0.019 0.000 0.318 447 W C -0.240 176.512 176.519 0.388 0.000 1.016 447 W CA -1.460 56.061 57.345 0.293 0.000 1.268 447 W CB 1.388 31.032 29.460 0.307 0.000 1.297 447 W HN 0.483 nan 8.180 nan 0.000 0.428 448 Q N 5.286 125.260 119.800 0.290 0.000 2.369 448 Q HA 0.009 4.361 4.340 0.020 0.000 0.247 448 Q C 0.151 176.030 176.000 -0.201 0.000 1.083 448 Q CA -0.024 55.841 55.803 0.103 0.000 0.905 448 Q CB 0.359 29.242 28.738 0.241 0.000 1.305 448 Q HN 0.743 nan 8.270 nan 0.000 0.465 449 Y N 1.133 121.067 120.300 -0.609 0.000 2.462 449 Y HA 0.420 4.982 4.550 0.020 0.000 0.261 449 Y C 0.142 175.894 175.900 -0.246 0.000 1.146 449 Y CA -0.357 57.252 58.100 -0.818 0.000 1.283 449 Y CB 0.788 38.306 38.460 -1.571 0.000 1.090 449 Y HN 0.336 nan 8.280 nan 0.000 0.526 450 T N -0.048 114.048 114.554 -0.764 0.000 2.885 450 T HA 0.393 4.755 4.350 0.020 0.000 0.322 450 T C -0.115 173.987 174.700 -0.996 0.000 1.387 450 T CA -0.101 61.499 62.100 -0.833 0.000 1.041 450 T CB 1.285 69.838 68.868 -0.524 0.000 1.287 450 T HN 0.198 nan 8.240 nan 0.000 0.491 451 S N 0.604 115.697 115.700 -1.012 0.000 2.730 451 S HA 0.252 4.734 4.470 0.020 0.000 0.244 451 S C 0.718 175.075 174.600 -0.404 0.000 1.022 451 S CA 0.330 58.146 58.200 -0.641 0.000 1.014 451 S CB 0.021 62.861 63.200 -0.601 0.000 0.963 451 S HN 0.778 nan 8.310 nan 0.000 0.540 452 S N -0.128 115.342 115.700 -0.382 0.000 2.941 452 S HA 0.370 4.852 4.470 0.020 0.000 0.251 452 S C -0.406 173.978 174.600 -0.360 0.000 1.029 452 S CA -0.508 57.493 58.200 -0.332 0.000 1.062 452 S CB 0.102 63.170 63.200 -0.219 0.000 0.977 452 S HN 0.387 nan 8.310 nan 0.000 0.552 453 E N 1.352 121.371 120.200 -0.301 0.000 2.354 453 E HA 0.412 4.774 4.350 0.020 0.000 0.269 453 E C -1.322 175.094 176.600 -0.307 0.000 1.036 453 E CA -0.309 55.987 56.400 -0.173 0.000 0.876 453 E CB 0.446 30.111 29.700 -0.059 0.000 1.009 453 E HN 0.424 nan 8.360 nan 0.000 0.416 454 Y N 3.078 123.397 120.300 0.031 0.000 2.361 454 Y HA 0.437 4.999 4.550 0.020 0.000 0.332 454 Y C 0.223 176.138 175.900 0.024 0.000 1.101 454 Y CA -0.501 57.610 58.100 0.020 0.000 1.137 454 Y CB 1.246 39.721 38.460 0.025 0.000 1.207 454 Y HN 0.327 nan 8.280 nan 0.000 0.463 455 M N 3.144 122.840 119.600 0.161 0.000 2.457 455 M HA 0.348 4.840 4.480 0.020 0.000 0.300 455 M C -0.962 175.370 176.300 0.053 0.000 1.141 455 M CA -1.238 54.111 55.300 0.082 0.000 0.901 455 M CB 2.322 34.937 32.600 0.026 0.000 1.687 455 M HN 0.481 nan 8.290 nan 0.000 0.449 456 K N 1.210 121.631 120.400 0.034 0.000 2.472 456 K HA 0.212 4.544 4.320 0.020 0.000 0.280 456 K C 0.995 177.579 176.600 -0.027 0.000 1.028 456 K CA 0.770 57.062 56.287 0.008 0.000 1.045 456 K CB 0.013 32.519 32.500 0.009 0.000 0.902 456 K HN 1.041 nan 8.250 nan 0.000 0.478 457 G N 2.253 111.028 108.800 -0.043 0.000 2.175 457 G HA2 -0.245 3.727 3.960 0.020 0.000 0.244 457 G HA3 -0.245 3.727 3.960 0.020 0.000 0.244 457 G C 0.074 174.893 174.900 -0.134 0.000 0.982 457 G CA -0.195 44.851 45.100 -0.089 0.000 0.641 457 G HN 0.562 nan 8.290 nan 0.000 0.527 458 I N 0.439 120.954 120.570 -0.091 0.000 2.608 458 I HA 0.397 4.579 4.170 0.020 0.000 0.295 458 I C 0.080 176.187 176.117 -0.017 0.000 1.049 458 I CA -0.881 60.363 61.300 -0.094 0.000 1.063 458 I CB 1.959 39.894 38.000 -0.108 0.000 1.248 458 I HN -0.031 nan 8.210 nan 0.000 0.424 459 Q N 3.305 123.095 119.800 -0.016 0.000 2.256 459 Q HA 0.559 4.910 4.340 0.020 0.000 0.254 459 Q C 0.311 176.348 176.000 0.061 0.000 0.916 459 Q CA -0.068 55.755 55.803 0.032 0.000 0.932 459 Q CB 1.962 30.706 28.738 0.009 0.000 1.207 459 Q HN 0.956 nan 8.270 nan 0.000 0.426 460 G N 2.135 111.026 108.800 0.152 0.000 2.698 460 G HA2 -0.196 3.776 3.960 0.020 0.000 0.225 460 G HA3 -0.196 3.776 3.960 0.020 0.000 0.225 460 G C -0.788 174.096 174.900 -0.027 0.000 1.345 460 G CA -0.990 44.196 45.100 0.143 0.000 0.871 460 G HN 0.510 nan 8.290 nan 0.000 0.540 461 R N -0.906 119.465 120.500 -0.215 0.000 2.594 461 R HA 0.536 4.888 4.340 0.020 0.000 0.272 461 R C 0.146 176.310 176.300 -0.227 0.000 1.074 461 R CA -0.282 55.565 56.100 -0.422 0.000 1.105 461 R CB 0.882 30.963 30.300 -0.366 0.000 1.008 461 R HN 0.709 nan 8.270 nan 0.000 0.472 462 V N 1.980 121.753 119.914 -0.235 0.000 2.656 462 V HA 0.146 4.278 4.120 0.020 0.000 0.307 462 V C -0.413 175.579 176.094 -0.171 0.000 1.051 462 V CA -1.069 61.148 62.300 -0.139 0.000 0.893 462 V CB 2.329 34.100 31.823 -0.088 0.000 0.999 462 V HN 0.564 nan 8.190 nan 0.000 0.426 463 D N 2.823 123.149 120.400 -0.122 0.000 2.390 463 D HA 0.450 5.102 4.640 0.020 0.000 0.249 463 D C -0.373 175.855 176.300 -0.120 0.000 1.144 463 D CA 0.337 54.249 54.000 -0.148 0.000 0.880 463 D CB 1.633 42.407 40.800 -0.042 0.000 1.182 463 D HN 0.285 nan 8.370 nan 0.000 0.451 464 V N 1.509 121.267 119.914 -0.261 0.000 2.789 464 V HA 0.537 4.669 4.120 0.020 0.000 0.311 464 V C 0.019 175.925 176.094 -0.313 0.000 1.073 464 V CA -0.745 61.428 62.300 -0.212 0.000 0.921 464 V CB 2.244 33.973 31.823 -0.156 0.000 1.009 464 V HN 0.459 nan 8.190 nan 0.000 0.426 465 S N 1.616 117.390 115.700 0.124 0.000 2.599 465 S HA 0.716 5.198 4.470 0.020 0.000 0.294 465 S C -0.861 174.069 174.600 0.550 0.000 1.094 465 S CA -0.618 57.798 58.200 0.360 0.000 0.931 465 S CB 2.283 65.872 63.200 0.648 0.000 1.093 465 S HN 0.721 nan 8.310 nan 0.000 0.488 466 V N 2.779 122.962 119.914 0.449 0.000 2.384 466 V HA 0.481 4.613 4.120 0.020 0.000 0.287 466 V C -1.278 175.191 176.094 0.625 0.000 1.020 466 V CA -0.569 61.984 62.300 0.423 0.000 0.850 466 V CB 0.766 32.415 31.823 -0.289 0.000 0.987 466 V HN 0.879 nan 8.190 nan 0.000 0.436 467 W N 8.275 129.823 121.300 0.414 0.000 2.390 467 W HA 0.548 5.220 4.660 0.019 0.000 0.312 467 W C -0.675 176.112 176.519 0.447 0.000 1.123 467 W CA -0.276 57.283 57.345 0.356 0.000 1.202 467 W CB 1.774 31.379 29.460 0.242 0.000 1.251 467 W HN 0.803 nan 8.180 nan 0.000 0.511 468 Y N 0.000 120.439 120.300 0.231 0.000 2.660 468 Y HA 0.000 4.562 4.550 0.020 0.000 0.201 468 Y CA 0.000 58.222 58.100 0.203 0.000 1.940 468 Y CB 0.000 38.556 38.460 0.160 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758