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 1oa3_1_D DATA FIRST_RESID 2 DATA SEQUENCE TScDQYATFS GNGYIVSNNL WGASAGSGFG cVTSVSLNGA ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NVQINIPQKR TVNSIGSMPT TASWSYSGSD IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QTWTLYYGYN DATA SEQUENCE GAMQVYSFVA QSNTTSYSGD VKNFFNYLRD NKGYNAGGQY VLSYQFGTEP DATA SEQUENCE FTGSGTLNVA SWTASIN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.864 174.700 0.274 0.000 1.109 2 T CA 0.000 62.120 62.100 0.033 0.000 1.349 2 T CB 0.000 68.883 68.868 0.024 0.000 0.612 3 S N -0.333 115.561 115.700 0.324 0.000 2.537 3 S HA 0.555 5.025 4.470 0.000 0.000 0.270 3 S C -0.155 174.534 174.600 0.148 0.000 1.142 3 S CA -0.597 57.735 58.200 0.220 0.000 0.870 3 S CB 1.086 64.388 63.200 0.169 0.000 1.112 3 S HN 0.907 nan 8.310 nan 0.000 0.466 4 c N 1.849 120.505 118.600 0.093 0.000 3.183 4 c HA 0.377 4.947 4.570 0.000 0.000 0.285 4 c C 0.165 174.288 174.090 0.055 0.000 1.313 4 c CA -0.577 55.806 56.329 0.091 0.000 1.711 4 c CB -1.239 41.309 42.510 0.063 0.000 2.135 4 c HN 0.755 nan 8.230 nan 0.000 0.651 5 D N 1.215 121.630 120.400 0.026 0.000 2.423 5 D HA -0.017 4.623 4.640 0.000 0.000 0.238 5 D C 1.121 177.392 176.300 -0.049 0.000 1.142 5 D CA 0.321 54.318 54.000 -0.005 0.000 0.884 5 D CB 0.467 41.261 40.800 -0.009 0.000 1.199 5 D HN 0.372 nan 8.370 nan 0.000 0.438 6 Q N 1.403 121.136 119.800 -0.111 0.000 2.112 6 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 6 Q C 0.084 175.771 176.000 -0.521 0.000 0.987 6 Q CA 1.622 57.221 55.803 -0.340 0.000 0.858 6 Q CB 0.040 28.504 28.738 -0.458 0.000 0.905 6 Q HN 0.567 nan 8.270 nan 0.000 0.420 7 Y N -0.791 119.507 120.300 -0.004 0.000 2.713 7 Y HA 0.482 5.032 4.550 0.000 0.000 0.269 7 Y C -0.036 175.820 175.900 -0.074 0.000 1.106 7 Y CA -0.440 57.644 58.100 -0.026 0.000 1.174 7 Y CB 0.203 38.648 38.460 -0.024 0.000 1.186 7 Y HN 0.099 nan 8.280 nan 0.000 0.555 8 A N 1.043 123.853 122.820 -0.017 0.000 2.520 8 A HA 0.472 4.792 4.320 0.000 0.000 0.235 8 A C 0.706 178.154 177.584 -0.227 0.000 1.065 8 A CA 0.800 52.742 52.037 -0.157 0.000 0.764 8 A CB -0.051 18.838 19.000 -0.184 0.000 1.002 8 A HN 0.385 nan 8.150 nan 0.000 0.502 9 T N -1.266 113.046 114.554 -0.404 0.000 2.883 9 T HA 0.734 5.084 4.350 0.000 0.000 0.301 9 T C -0.921 173.391 174.700 -0.646 0.000 1.158 9 T CA -0.564 61.320 62.100 -0.360 0.000 1.007 9 T CB 1.097 69.877 68.868 -0.146 0.000 1.186 9 T HN 0.411 nan 8.240 nan 0.000 0.499 10 F N 0.540 120.472 119.950 -0.030 0.000 2.547 10 F HA 0.714 5.241 4.527 0.000 0.000 0.316 10 F C 0.192 175.986 175.800 -0.010 0.000 1.121 10 F CA -0.642 57.348 58.000 -0.018 0.000 0.911 10 F CB 2.730 41.714 39.000 -0.027 0.000 1.179 10 F HN 0.702 nan 8.300 nan 0.000 0.443 11 S N 0.978 116.789 115.700 0.184 0.000 2.542 11 S HA 0.949 5.419 4.470 0.000 0.000 0.293 11 S C -0.396 174.286 174.600 0.137 0.000 1.089 11 S CA -0.967 57.311 58.200 0.131 0.000 0.961 11 S CB 2.122 65.372 63.200 0.084 0.000 1.062 11 S HN 1.044 nan 8.310 nan 0.000 0.483 12 G N 1.206 110.093 108.800 0.145 0.000 2.633 12 G HA2 0.413 4.373 3.960 0.000 0.000 0.299 12 G HA3 0.413 4.373 3.960 0.000 0.000 0.299 12 G C -0.917 174.073 174.900 0.150 0.000 1.501 12 G CA -0.953 44.228 45.100 0.136 0.000 0.887 12 G HN 0.610 nan 8.290 nan 0.000 0.561 13 N N -0.158 118.596 118.700 0.089 0.000 2.702 13 N HA -0.267 4.473 4.740 0.000 0.000 0.255 13 N C 1.598 177.058 175.510 -0.084 0.000 0.983 13 N CA 2.476 55.549 53.050 0.038 0.000 0.768 13 N CB -0.778 37.761 38.487 0.086 0.000 0.918 13 N HN 2.369 nan 8.380 nan 0.000 0.540 14 G N -2.132 106.623 108.800 -0.075 0.000 2.199 14 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 14 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 14 G C -0.193 174.589 174.900 -0.197 0.000 0.982 14 G CA 0.629 45.626 45.100 -0.171 0.000 0.632 14 G HN 0.484 nan 8.290 nan 0.000 0.529 15 Y N -0.273 120.074 120.300 0.079 0.000 2.528 15 Y HA 0.795 5.346 4.550 0.000 0.000 0.335 15 Y C 0.736 176.661 175.900 0.043 0.000 1.093 15 Y CA -1.254 56.898 58.100 0.087 0.000 1.134 15 Y CB 1.405 39.925 38.460 0.100 0.000 1.253 15 Y HN 0.108 nan 8.280 nan 0.000 0.478 16 I N 1.822 122.509 120.570 0.193 0.000 2.569 16 I HA 0.379 4.549 4.170 0.000 0.000 0.290 16 I C -1.354 174.709 176.117 -0.091 0.000 1.088 16 I CA -0.968 60.369 61.300 0.062 0.000 1.047 16 I CB 1.996 40.023 38.000 0.045 0.000 1.237 16 I HN 0.177 nan 8.210 nan 0.000 0.421 17 V N 4.740 124.580 119.914 -0.123 0.000 2.394 17 V HA 0.460 4.580 4.120 0.000 0.000 0.282 17 V C -0.068 175.916 176.094 -0.183 0.000 1.031 17 V CA -0.173 61.933 62.300 -0.323 0.000 0.881 17 V CB 1.637 33.295 31.823 -0.274 0.000 0.982 17 V HN 0.794 nan 8.190 nan 0.000 0.451 18 S N 3.402 118.938 115.700 -0.273 0.000 2.521 18 S HA 0.366 4.836 4.470 0.000 0.000 0.295 18 S C 0.834 175.373 174.600 -0.102 0.000 1.098 18 S CA -0.694 57.424 58.200 -0.137 0.000 0.999 18 S CB 1.711 64.861 63.200 -0.083 0.000 1.034 18 S HN 0.814 nan 8.310 nan 0.000 0.483 19 N N 2.164 120.848 118.700 -0.025 0.000 2.173 19 N HA -0.067 4.673 4.740 0.000 0.000 0.184 19 N C 0.417 175.928 175.510 0.002 0.000 1.025 19 N CA 0.339 53.395 53.050 0.010 0.000 0.852 19 N CB -0.121 38.377 38.487 0.019 0.000 0.998 19 N HN 0.867 nan 8.380 nan 0.000 0.427 20 N N 0.486 119.211 118.700 0.042 0.000 2.705 20 N HA -0.168 4.573 4.740 0.000 0.000 0.255 20 N C -0.916 174.625 175.510 0.053 0.000 1.008 20 N CA -0.225 52.920 53.050 0.159 0.000 0.742 20 N CB -0.971 37.647 38.487 0.217 0.000 0.906 20 N HN 0.312 nan 8.380 nan 0.000 0.541 21 L N 1.675 122.780 121.223 -0.197 0.000 2.533 21 L HA 0.091 4.431 4.340 0.000 0.000 0.239 21 L C 1.966 178.637 176.870 -0.332 0.000 1.376 21 L CA -0.556 54.122 54.840 -0.270 0.000 1.240 21 L CB -0.915 41.046 42.059 -0.163 0.000 1.487 21 L HN 0.434 nan 8.230 nan 0.000 0.419 22 W N 0.319 121.532 121.300 -0.145 0.000 2.392 22 W HA -0.001 4.659 4.660 0.000 0.000 0.279 22 W C 0.786 177.239 176.519 -0.110 0.000 1.225 22 W CA 0.693 58.023 57.345 -0.026 0.000 1.233 22 W CB -0.411 29.088 29.460 0.064 0.000 1.122 22 W HN 0.422 nan 8.180 nan 0.000 0.561 23 G N 0.102 108.276 108.800 -1.043 0.000 3.605 23 G HA2 0.341 4.301 3.960 0.000 0.000 0.277 23 G HA3 0.341 4.301 3.960 0.000 0.000 0.277 23 G C 1.428 175.867 174.900 -0.767 0.000 1.093 23 G CA 0.245 44.746 45.100 -0.998 0.000 0.821 23 G HN 0.262 nan 8.290 nan 0.000 0.532 24 A N 1.240 123.713 122.820 -0.579 0.000 1.940 24 A HA -0.089 4.231 4.320 0.000 0.000 0.219 24 A C 2.612 180.060 177.584 -0.227 0.000 1.176 24 A CA 2.233 53.999 52.037 -0.452 0.000 0.631 24 A CB -0.488 18.470 19.000 -0.070 0.000 0.814 24 A HN 0.845 nan 8.150 nan 0.000 0.446 25 S N -0.479 115.126 115.700 -0.157 0.000 2.547 25 S HA 0.255 4.725 4.470 0.000 0.000 0.235 25 S C 1.583 176.127 174.600 -0.093 0.000 0.980 25 S CA 0.865 59.023 58.200 -0.070 0.000 0.941 25 S CB -0.345 62.837 63.200 -0.031 0.000 0.763 25 S HN 0.840 nan 8.310 nan 0.000 0.532 26 A N 0.635 123.336 122.820 -0.199 0.000 2.208 26 A HA 0.628 4.948 4.320 0.000 0.000 0.209 26 A C 1.161 178.670 177.584 -0.125 0.000 1.161 26 A CA 0.492 52.423 52.037 -0.176 0.000 0.782 26 A CB -0.451 18.386 19.000 -0.272 0.000 0.816 26 A HN 0.746 nan 8.150 nan 0.000 0.477 27 G N -2.077 106.671 108.800 -0.086 0.000 2.815 27 G HA2 0.509 4.469 3.960 0.000 0.000 0.305 27 G HA3 0.509 4.469 3.960 0.000 0.000 0.305 27 G C -1.212 173.835 174.900 0.245 0.000 1.277 27 G CA -0.075 45.070 45.100 0.076 0.000 0.795 27 G HN 0.156 nan 8.290 nan 0.000 0.528 28 S N -1.012 114.893 115.700 0.341 0.000 2.557 28 S HA 0.890 5.360 4.470 0.000 0.000 0.291 28 S C 0.312 175.020 174.600 0.180 0.000 1.116 28 S CA 0.271 58.622 58.200 0.251 0.000 0.992 28 S CB 1.472 64.750 63.200 0.130 0.000 1.028 28 S HN 2.047 nan 8.310 nan 0.000 0.484 29 G N 1.926 110.676 108.800 -0.083 0.000 2.384 29 G HA2 0.370 4.330 3.960 0.000 0.000 0.150 29 G HA3 0.370 4.330 3.960 0.000 0.000 0.150 29 G C -1.771 172.718 174.900 -0.685 0.000 1.269 29 G CA -0.063 44.755 45.100 -0.471 0.000 1.094 29 G HN 1.243 nan 8.290 nan 0.000 0.467 30 F N -1.355 117.786 119.950 -1.348 0.000 2.773 30 F HA 0.813 5.341 4.527 0.000 0.000 0.314 30 F C -0.296 175.172 175.800 -0.554 0.000 1.160 30 F CA -0.408 57.132 58.000 -0.767 0.000 0.920 30 F CB 1.362 40.154 39.000 -0.348 0.000 1.323 30 F HN 1.470 nan 8.300 nan 0.000 0.457 31 G N 0.416 109.251 108.800 0.059 0.000 2.719 31 G HA2 0.598 4.558 3.960 0.000 0.000 0.298 31 G HA3 0.598 4.558 3.960 0.000 0.000 0.298 31 G C -2.165 172.923 174.900 0.313 0.000 1.433 31 G CA -0.884 44.331 45.100 0.192 0.000 1.034 31 G HN 0.950 nan 8.290 nan 0.000 0.517 32 c N 0.689 119.490 118.600 0.334 0.000 2.712 32 c HA 0.848 5.418 4.570 0.000 0.000 0.308 32 c C -0.053 174.176 174.090 0.232 0.000 1.201 32 c CA -0.744 55.743 56.329 0.262 0.000 1.554 32 c CB 1.364 44.026 42.510 0.253 0.000 2.117 32 c HN 0.684 nan 8.230 nan 0.000 0.480 33 V N 1.628 121.667 119.914 0.207 0.000 2.823 33 V HA 0.792 4.912 4.120 0.000 0.000 0.312 33 V C -0.617 175.549 176.094 0.120 0.000 1.072 33 V CA 0.172 62.597 62.300 0.208 0.000 0.937 33 V CB 2.564 34.531 31.823 0.241 0.000 1.013 33 V HN 1.028 nan 8.190 nan 0.000 0.430 34 T N 3.924 118.423 114.554 -0.092 0.000 2.840 34 T HA 0.325 4.675 4.350 0.000 0.000 0.287 34 T C -0.624 173.921 174.700 -0.259 0.000 0.991 34 T CA -0.201 61.698 62.100 -0.335 0.000 0.964 34 T CB 1.304 69.721 68.868 -0.751 0.000 0.954 34 T HN 0.710 nan 8.240 nan 0.000 0.438 35 S N 2.917 118.407 115.700 -0.350 0.000 2.430 35 S HA 0.363 4.833 4.470 0.000 0.000 0.289 35 S C 1.079 175.562 174.600 -0.194 0.000 1.143 35 S CA -0.700 57.374 58.200 -0.211 0.000 1.067 35 S CB 0.265 63.286 63.200 -0.297 0.000 0.964 35 S HN 0.472 nan 8.310 nan 0.000 0.485 36 V N 3.977 123.860 119.914 -0.052 0.000 2.436 36 V HA 0.270 4.390 4.120 0.000 0.000 0.240 36 V C 1.023 177.113 176.094 -0.006 0.000 1.040 36 V CA 0.731 63.017 62.300 -0.023 0.000 1.052 36 V CB 0.244 32.094 31.823 0.046 0.000 0.707 36 V HN 0.771 nan 8.190 nan 0.000 0.469 37 S N -0.837 114.877 115.700 0.024 0.000 2.572 37 S HA 0.547 5.017 4.470 0.000 0.000 0.274 37 S C -0.945 173.679 174.600 0.041 0.000 1.150 37 S CA -0.417 57.803 58.200 0.033 0.000 0.944 37 S CB 1.667 64.894 63.200 0.045 0.000 1.071 37 S HN 0.041 nan 8.310 nan 0.000 0.479 38 L N 4.099 125.365 121.223 0.071 0.000 3.014 38 L HA 0.503 4.843 4.340 0.000 0.000 0.263 38 L C -0.245 176.765 176.870 0.233 0.000 1.207 38 L CA 0.071 54.996 54.840 0.142 0.000 1.017 38 L CB -0.144 42.017 42.059 0.171 0.000 1.360 38 L HN 0.576 nan 8.230 nan 0.000 0.560 39 N N 0.413 119.207 118.700 0.158 0.000 2.437 39 N HA 0.552 5.292 4.740 0.000 0.000 0.259 39 N C 0.880 176.483 175.510 0.156 0.000 0.983 39 N CA 0.742 53.881 53.050 0.149 0.000 0.937 39 N CB 2.037 40.579 38.487 0.092 0.000 1.122 39 N HN 0.272 nan 8.380 nan 0.000 0.499 40 G N 2.013 110.925 108.800 0.186 0.000 2.552 40 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 40 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 40 G C -0.307 174.742 174.900 0.249 0.000 1.174 40 G CA -0.042 45.155 45.100 0.162 0.000 0.955 40 G HN 0.820 nan 8.290 nan 0.000 0.546 41 A N 0.497 123.412 122.820 0.159 0.000 2.363 41 A HA 0.857 5.177 4.320 0.000 0.000 0.270 41 A C 0.799 178.403 177.584 0.034 0.000 1.121 41 A CA 1.226 53.343 52.037 0.133 0.000 0.800 41 A CB 0.547 19.601 19.000 0.090 0.000 1.052 41 A HN 2.442 nan 8.150 nan 0.000 0.493 42 A N 2.013 124.713 122.820 -0.200 0.000 2.440 42 A HA 0.536 4.856 4.320 0.000 0.000 0.251 42 A C 0.525 178.168 177.584 0.097 0.000 1.089 42 A CA 0.374 52.249 52.037 -0.270 0.000 0.779 42 A CB 0.159 18.754 19.000 -0.675 0.000 1.022 42 A HN 1.322 nan 8.150 nan 0.000 0.492 43 S N 3.356 119.141 115.700 0.142 0.000 2.594 43 S HA 0.789 5.259 4.470 0.000 0.000 0.296 43 S C -1.052 173.707 174.600 0.266 0.000 1.124 43 S CA -0.511 57.798 58.200 0.182 0.000 1.011 43 S CB 0.492 63.752 63.200 0.100 0.000 1.016 43 S HN 1.214 nan 8.310 nan 0.000 0.485 44 W N 4.859 126.149 121.300 -0.016 0.000 2.937 44 W HA 0.523 5.183 4.660 0.000 0.000 0.360 44 W C -1.914 174.614 176.519 0.014 0.000 1.215 44 W CA -0.778 56.523 57.345 -0.073 0.000 1.183 44 W CB 0.223 29.613 29.460 -0.117 0.000 1.458 44 W HN 0.836 nan 8.180 nan 0.000 0.574 45 H N 0.256 119.293 119.070 -0.055 0.000 3.012 45 H HA 0.797 5.353 4.556 0.000 0.000 0.367 45 H C -1.733 173.553 175.328 -0.070 0.000 1.211 45 H CA -0.882 54.976 56.048 -0.317 0.000 1.139 45 H CB 1.585 31.227 29.762 -0.199 0.000 1.838 45 H HN 0.745 nan 8.280 nan 0.000 0.550 46 A N 2.247 125.043 122.820 -0.039 0.000 2.342 46 A HA 0.537 4.857 4.320 0.000 0.000 0.323 46 A C -1.321 176.371 177.584 0.179 0.000 1.125 46 A CA -0.714 51.412 52.037 0.149 0.000 0.785 46 A CB 1.065 20.152 19.000 0.146 0.000 1.221 46 A HN 0.765 nan 8.150 nan 0.000 0.463 47 D N 2.036 122.588 120.400 0.252 0.000 2.646 47 D HA 0.740 5.380 4.640 0.000 0.000 0.245 47 D C -0.603 175.786 176.300 0.149 0.000 1.099 47 D CA 0.058 54.151 54.000 0.155 0.000 0.849 47 D CB 1.476 42.407 40.800 0.217 0.000 1.448 47 D HN 0.695 nan 8.370 nan 0.000 0.489 48 W N 0.953 122.088 121.300 -0.276 0.000 3.005 48 W HA 0.597 5.257 4.660 0.000 0.000 0.343 48 W C -2.064 173.885 176.519 -0.951 0.000 1.243 48 W CA -0.924 55.917 57.345 -0.840 0.000 1.186 48 W CB 1.384 30.650 29.460 -0.324 0.000 1.453 48 W HN 0.385 nan 8.180 nan 0.000 0.575 49 Q N 1.032 120.185 119.800 -1.079 0.000 2.281 49 Q HA 0.429 4.769 4.340 0.000 0.000 0.263 49 Q C -2.503 173.134 176.000 -0.605 0.000 0.989 49 Q CA -0.163 55.299 55.803 -0.568 0.000 0.852 49 Q CB 2.542 31.036 28.738 -0.408 0.000 1.337 49 Q HN 0.524 nan 8.270 nan 0.000 0.418 50 W N 1.740 123.143 121.300 0.170 0.000 3.138 50 W HA 0.591 5.251 4.660 0.000 0.000 0.331 50 W C -0.536 176.028 176.519 0.076 0.000 1.166 50 W CA -0.566 56.826 57.345 0.079 0.000 1.212 50 W CB 2.370 31.830 29.460 -0.001 0.000 1.399 50 W HN 0.635 nan 8.180 nan 0.000 0.514 51 S N 1.945 117.832 115.700 0.312 0.000 2.599 51 S HA 0.951 5.421 4.470 0.000 0.000 0.287 51 S C -0.102 174.598 174.600 0.167 0.000 1.105 51 S CA -0.189 58.127 58.200 0.193 0.000 0.899 51 S CB 1.738 65.012 63.200 0.124 0.000 1.100 51 S HN 1.712 nan 8.310 nan 0.000 0.482 52 G N 0.009 108.876 108.800 0.111 0.000 2.781 52 G HA2 0.388 4.348 3.960 0.000 0.000 0.683 52 G HA3 0.388 4.348 3.960 0.000 0.000 0.683 52 G C 0.647 175.575 174.900 0.048 0.000 1.390 52 G CA 0.040 45.185 45.100 0.074 0.000 0.850 52 G HN 2.558 nan 8.290 nan 0.000 0.557 53 G N -0.445 108.370 108.800 0.024 0.000 2.372 53 G HA2 0.019 3.979 3.960 0.000 0.000 0.297 53 G HA3 0.019 3.979 3.960 0.000 0.000 0.297 53 G C 1.002 175.927 174.900 0.041 0.000 1.005 53 G CA 1.389 46.491 45.100 0.003 0.000 1.173 53 G HN 1.908 nan 8.290 nan 0.000 0.511 54 Q N 0.172 120.008 119.800 0.060 0.000 2.156 54 Q HA -0.169 4.171 4.340 0.000 0.000 0.211 54 Q C 1.966 178.046 176.000 0.133 0.000 0.995 54 Q CA 2.427 58.278 55.803 0.081 0.000 0.877 54 Q CB -0.085 28.681 28.738 0.046 0.000 0.920 54 Q HN 0.646 nan 8.270 nan 0.000 0.416 55 N N 0.075 118.856 118.700 0.136 0.000 2.234 55 N HA 0.120 4.860 4.740 0.000 0.000 0.227 55 N C -1.023 174.683 175.510 0.327 0.000 1.151 55 N CA 0.034 53.208 53.050 0.205 0.000 0.865 55 N CB 0.303 38.842 38.487 0.086 0.000 1.066 55 N HN 0.294 nan 8.380 nan 0.000 0.515 56 N N 0.057 118.873 118.700 0.193 0.000 2.424 56 N HA 0.256 4.996 4.740 0.000 0.000 0.271 56 N C -0.503 174.772 175.510 -0.391 0.000 0.985 56 N CA -0.476 52.553 53.050 -0.034 0.000 0.921 56 N CB 2.307 40.736 38.487 -0.098 0.000 1.149 56 N HN -0.230 nan 8.380 nan 0.000 0.492 57 V N 3.204 122.736 119.914 -0.636 0.000 2.599 57 V HA -0.046 4.074 4.120 0.000 0.000 0.300 57 V C 1.261 176.695 176.094 -1.101 0.000 1.034 57 V CA 0.365 62.038 62.300 -1.044 0.000 1.115 57 V CB 0.748 32.184 31.823 -0.646 0.000 0.934 57 V HN 0.720 nan 8.190 nan 0.000 0.485 58 K N 2.691 122.363 120.400 -1.213 0.000 2.356 58 K HA 0.176 4.496 4.320 0.000 0.000 0.195 58 K C 0.579 176.334 176.600 -1.408 0.000 1.037 58 K CA 0.660 56.085 56.287 -1.435 0.000 1.014 58 K CB 0.352 31.646 32.500 -2.011 0.000 0.815 58 K HN 0.881 nan 8.250 nan 0.000 0.507 59 S N -1.079 113.927 115.700 -1.156 0.000 2.627 59 S HA 0.332 4.802 4.470 0.000 0.000 0.268 59 S C -1.821 172.666 174.600 -0.188 0.000 1.130 59 S CA -0.987 56.770 58.200 -0.737 0.000 0.819 59 S CB 0.770 63.701 63.200 -0.448 0.000 1.100 59 S HN 0.097 nan 8.310 nan 0.000 0.465 60 Y N 1.529 121.815 120.300 -0.022 0.000 2.513 60 Y HA 0.417 4.967 4.550 0.000 0.000 0.341 60 Y C -0.488 175.414 175.900 0.003 0.000 1.075 60 Y CA -0.455 57.654 58.100 0.014 0.000 1.190 60 Y CB 0.559 39.105 38.460 0.145 0.000 1.111 60 Y HN 0.796 nan 8.280 nan 0.000 0.644 61 Q N 4.575 124.268 119.800 -0.178 0.000 2.274 61 Q HA 0.181 4.521 4.340 0.000 0.000 0.280 61 Q C -0.186 175.577 176.000 -0.396 0.000 1.047 61 Q CA 0.674 56.382 55.803 -0.159 0.000 0.907 61 Q CB 0.442 29.215 28.738 0.058 0.000 1.171 61 Q HN 0.747 nan 8.270 nan 0.000 0.381 62 N N -0.122 118.227 118.700 -0.586 0.000 2.823 62 N HA 0.435 5.175 4.740 0.000 0.000 0.251 62 N C -1.855 173.005 175.510 -1.083 0.000 1.392 62 N CA -0.673 51.872 53.050 -0.842 0.000 0.864 62 N CB 1.458 39.341 38.487 -1.008 0.000 1.481 62 N HN 0.361 nan 8.380 nan 0.000 0.508 63 V N 0.149 119.420 119.914 -1.071 0.000 2.667 63 V HA 0.594 4.714 4.120 0.000 0.000 0.308 63 V C -0.705 175.064 176.094 -0.541 0.000 1.048 63 V CA -0.171 61.583 62.300 -0.909 0.000 0.928 63 V CB 1.574 32.763 31.823 -1.058 0.000 1.004 63 V HN 0.965 nan 8.190 nan 0.000 0.444 64 Q N 5.480 125.185 119.800 -0.159 0.000 2.565 64 Q HA 0.631 4.971 4.340 0.000 0.000 0.294 64 Q C -1.279 174.934 176.000 0.356 0.000 1.005 64 Q CA -0.959 54.931 55.803 0.144 0.000 0.771 64 Q CB 2.350 31.177 28.738 0.148 0.000 1.486 64 Q HN 0.850 nan 8.270 nan 0.000 0.422 65 I N -0.827 119.974 120.570 0.384 0.000 2.577 65 I HA 0.517 4.687 4.170 0.000 0.000 0.305 65 I C -0.638 175.577 176.117 0.163 0.000 0.986 65 I CA -1.129 60.308 61.300 0.230 0.000 1.189 65 I CB 1.363 39.435 38.000 0.120 0.000 1.355 65 I HN 0.464 nan 8.210 nan 0.000 0.476 66 N N 4.672 123.423 118.700 0.084 0.000 2.518 66 N HA 0.385 5.125 4.740 0.000 0.000 0.266 66 N C -0.596 174.966 175.510 0.087 0.000 1.196 66 N CA 0.065 53.162 53.050 0.079 0.000 0.947 66 N CB 1.434 39.945 38.487 0.039 0.000 1.098 66 N HN 0.569 nan 8.380 nan 0.000 0.450 67 I N 3.341 123.972 120.570 0.101 0.000 2.668 67 I HA 0.187 4.357 4.170 0.000 0.000 0.276 67 I C -1.563 174.598 176.117 0.074 0.000 1.139 67 I CA -1.647 59.715 61.300 0.104 0.000 1.133 67 I CB 1.563 39.650 38.000 0.144 0.000 1.327 67 I HN 0.239 nan 8.210 nan 0.000 0.520 68 P HA -0.145 nan 4.420 nan 0.000 0.216 68 P C 0.009 177.331 177.300 0.037 0.000 1.150 68 P CA 1.395 64.518 63.100 0.038 0.000 0.837 68 P CB 0.110 31.827 31.700 0.028 0.000 0.786 69 Q N -0.449 119.379 119.800 0.047 0.000 2.320 69 Q HA 0.387 4.727 4.340 0.000 0.000 0.268 69 Q C -0.921 175.123 176.000 0.073 0.000 1.023 69 Q CA -0.994 54.837 55.803 0.047 0.000 0.744 69 Q CB 1.428 30.191 28.738 0.042 0.000 1.246 69 Q HN -0.169 nan 8.270 nan 0.000 0.462 70 K N 2.523 122.966 120.400 0.071 0.000 2.368 70 K HA 0.353 4.673 4.320 0.000 0.000 0.282 70 K C -0.240 176.510 176.600 0.250 0.000 1.035 70 K CA 0.169 56.533 56.287 0.129 0.000 0.973 70 K CB 0.818 33.355 32.500 0.062 0.000 0.957 70 K HN 0.508 nan 8.250 nan 0.000 0.474 71 R N 0.354 121.020 120.500 0.275 0.000 2.854 71 R HA 0.396 4.736 4.340 0.000 0.000 0.271 71 R C -0.466 175.835 176.300 0.001 0.000 0.994 71 R CA -0.977 55.245 56.100 0.204 0.000 0.945 71 R CB 1.682 32.025 30.300 0.071 0.000 1.194 71 R HN 0.764 nan 8.270 nan 0.000 0.476 72 T N -1.797 112.569 114.554 -0.313 0.000 2.899 72 T HA 0.083 4.433 4.350 0.000 0.000 0.295 72 T C 1.488 176.005 174.700 -0.306 0.000 1.033 72 T CA -0.801 60.987 62.100 -0.520 0.000 1.084 72 T CB 1.028 69.546 68.868 -0.583 0.000 0.979 72 T HN 0.215 nan 8.240 nan 0.000 0.532 73 V N 2.256 121.961 119.914 -0.349 0.000 2.282 73 V HA -0.212 3.908 4.120 0.000 0.000 0.249 73 V C 2.732 178.695 176.094 -0.219 0.000 1.057 73 V CA 2.154 64.234 62.300 -0.366 0.000 1.032 73 V CB -0.983 30.538 31.823 -0.503 0.000 0.645 73 V HN 0.837 nan 8.190 nan 0.000 0.447 74 N N 0.336 118.924 118.700 -0.186 0.000 2.309 74 N HA -0.115 4.625 4.740 0.000 0.000 0.182 74 N C 2.086 177.535 175.510 -0.101 0.000 1.018 74 N CA 1.625 54.603 53.050 -0.120 0.000 0.876 74 N CB -0.329 38.091 38.487 -0.113 0.000 0.972 74 N HN 0.670 nan 8.380 nan 0.000 0.434 75 S N -0.228 115.400 115.700 -0.119 0.000 2.453 75 S HA 0.040 4.510 4.470 0.000 0.000 0.231 75 S C 0.874 175.442 174.600 -0.054 0.000 1.005 75 S CA 0.051 58.203 58.200 -0.080 0.000 0.949 75 S CB -0.248 62.905 63.200 -0.079 0.000 0.774 75 S HN 0.155 nan 8.310 nan 0.000 0.510 76 I N 2.063 122.595 120.570 -0.064 0.000 2.416 76 I HA 0.300 4.470 4.170 0.000 0.000 0.288 76 I C 1.673 177.779 176.117 -0.019 0.000 1.051 76 I CA -0.150 61.130 61.300 -0.033 0.000 1.375 76 I CB 1.203 39.180 38.000 -0.040 0.000 1.407 76 I HN 0.285 nan 8.210 nan 0.000 0.516 77 G N 4.184 112.982 108.800 -0.002 0.000 2.426 77 G HA2 0.023 3.983 3.960 0.000 0.000 0.214 77 G HA3 0.023 3.983 3.960 0.000 0.000 0.214 77 G C 0.336 175.245 174.900 0.015 0.000 1.156 77 G CA 0.616 45.717 45.100 0.002 0.000 0.802 77 G HN 0.631 nan 8.290 nan 0.000 0.534 78 S N -1.480 114.237 115.700 0.028 0.000 2.547 78 S HA 0.665 5.135 4.470 0.000 0.000 0.270 78 S C -0.889 173.756 174.600 0.075 0.000 1.150 78 S CA -0.821 57.406 58.200 0.044 0.000 0.850 78 S CB 1.720 64.940 63.200 0.033 0.000 1.118 78 S HN -0.001 nan 8.310 nan 0.000 0.461 79 M N 1.964 121.626 119.600 0.102 0.000 2.693 79 M HA 0.329 4.809 4.480 0.000 0.000 0.224 79 M C -2.833 173.589 176.300 0.202 0.000 1.149 79 M CA -1.573 53.837 55.300 0.182 0.000 0.622 79 M CB 1.533 34.215 32.600 0.135 0.000 1.443 79 M HN 0.440 nan 8.290 nan 0.000 0.431 80 P HA 0.177 nan 4.420 nan 0.000 0.272 80 P C -0.234 177.089 177.300 0.038 0.000 1.223 80 P CA 0.273 63.410 63.100 0.062 0.000 0.784 80 P CB 1.196 32.902 31.700 0.010 0.000 0.923 81 T N 0.029 114.585 114.554 0.003 0.000 2.942 81 T HA 0.595 4.945 4.350 0.000 0.000 0.327 81 T C -1.406 173.264 174.700 -0.050 0.000 1.360 81 T CA -0.401 61.649 62.100 -0.082 0.000 1.055 81 T CB 1.070 69.978 68.868 0.066 0.000 1.261 81 T HN 0.573 nan 8.240 nan 0.000 0.485 82 T N 0.559 115.039 114.554 -0.122 0.000 2.900 82 T HA 0.887 5.237 4.350 0.000 0.000 0.295 82 T C -0.781 173.945 174.700 0.044 0.000 1.044 82 T CA -0.740 61.352 62.100 -0.013 0.000 0.995 82 T CB 1.700 70.546 68.868 -0.037 0.000 1.072 82 T HN 1.118 nan 8.240 nan 0.000 0.473 83 A N 1.315 124.271 122.820 0.226 0.000 2.427 83 A HA 0.821 5.141 4.320 0.000 0.000 0.298 83 A C -0.450 177.338 177.584 0.339 0.000 1.036 83 A CA -0.820 51.398 52.037 0.302 0.000 0.701 83 A CB 1.844 20.997 19.000 0.255 0.000 1.250 83 A HN 1.125 nan 8.150 nan 0.000 0.412 84 S N 3.748 119.632 115.700 0.306 0.000 2.707 84 S HA 0.818 5.288 4.470 0.000 0.000 0.303 84 S C -1.069 173.693 174.600 0.270 0.000 1.132 84 S CA -0.427 57.890 58.200 0.195 0.000 1.046 84 S CB 0.399 63.663 63.200 0.105 0.000 1.004 84 S HN 1.287 nan 8.310 nan 0.000 0.483 85 W N 2.511 123.874 121.300 0.105 0.000 3.075 85 W HA 0.748 5.408 4.660 0.000 0.000 0.334 85 W C -1.327 175.220 176.519 0.047 0.000 1.243 85 W CA -0.960 56.418 57.345 0.054 0.000 1.170 85 W CB 0.654 30.180 29.460 0.111 0.000 1.452 85 W HN 0.726 nan 8.180 nan 0.000 0.572 86 S N 0.557 116.433 115.700 0.293 0.000 2.588 86 S HA 0.726 5.196 4.470 0.000 0.000 0.275 86 S C -2.243 172.536 174.600 0.299 0.000 1.130 86 S CA -0.582 57.733 58.200 0.193 0.000 0.855 86 S CB 2.921 66.144 63.200 0.037 0.000 1.116 86 S HN 0.485 nan 8.310 nan 0.000 0.472 87 Y N 0.930 121.363 120.300 0.222 0.000 2.361 87 Y HA 0.722 5.273 4.550 0.000 0.000 0.337 87 Y C -0.201 175.656 175.900 -0.072 0.000 0.965 87 Y CA -0.664 57.451 58.100 0.026 0.000 1.091 87 Y CB 2.202 40.554 38.460 -0.180 0.000 1.182 87 Y HN 0.947 nan 8.280 nan 0.000 0.450 88 S N 2.995 118.813 115.700 0.197 0.000 2.513 88 S HA 0.954 5.424 4.470 0.000 0.000 0.299 88 S C -0.376 174.200 174.600 -0.040 0.000 1.087 88 S CA 0.338 58.560 58.200 0.038 0.000 1.012 88 S CB 1.289 64.478 63.200 -0.020 0.000 1.044 88 S HN 1.267 nan 8.310 nan 0.000 0.485 89 G N 1.381 110.123 108.800 -0.096 0.000 2.327 89 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 89 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 89 G C -1.444 173.377 174.900 -0.132 0.000 1.290 89 G CA -0.172 44.825 45.100 -0.172 0.000 0.857 89 G HN 0.949 nan 8.290 nan 0.000 0.520 90 S N -0.232 115.379 115.700 -0.148 0.000 2.500 90 S HA 0.559 5.030 4.470 0.000 0.000 0.301 90 S C 0.048 174.608 174.600 -0.066 0.000 1.092 90 S CA 0.555 58.704 58.200 -0.085 0.000 1.030 90 S CB 0.920 64.078 63.200 -0.071 0.000 1.031 90 S HN 0.968 nan 8.310 nan 0.000 0.483 91 D N 1.856 122.245 120.400 -0.018 0.000 2.837 91 D HA -0.161 4.479 4.640 0.000 0.000 0.230 91 D C -0.203 176.128 176.300 0.051 0.000 1.152 91 D CA 0.740 54.752 54.000 0.020 0.000 0.736 91 D CB -1.549 39.267 40.800 0.027 0.000 1.084 91 D HN 0.605 nan 8.370 nan 0.000 0.429 92 I N 0.777 121.359 120.570 0.021 0.000 2.581 92 I HA -0.029 4.141 4.170 0.000 0.000 0.285 92 I C 1.130 177.330 176.117 0.137 0.000 1.129 92 I CA 0.754 62.087 61.300 0.055 0.000 1.397 92 I CB 0.251 38.142 38.000 -0.182 0.000 1.399 92 I HN -0.233 nan 8.210 nan 0.000 0.537 93 R N 6.173 126.803 120.500 0.217 0.000 2.352 93 R HA 0.770 5.110 4.340 0.000 0.000 0.304 93 R C -0.870 175.569 176.300 0.233 0.000 1.104 93 R CA -0.421 55.777 56.100 0.163 0.000 0.991 93 R CB 1.624 31.986 30.300 0.103 0.000 1.140 93 R HN 0.786 nan 8.270 nan 0.000 0.540 94 A N 2.389 125.323 122.820 0.191 0.000 2.567 94 A HA 0.411 4.731 4.320 0.000 0.000 0.291 94 A C -1.607 176.043 177.584 0.110 0.000 1.048 94 A CA -1.077 51.044 52.037 0.141 0.000 0.661 94 A CB 1.357 20.384 19.000 0.044 0.000 1.288 94 A HN 0.682 nan 8.150 nan 0.000 0.424 95 N N -0.768 117.895 118.700 -0.063 0.000 2.525 95 N HA 0.718 5.458 4.740 0.000 0.000 0.288 95 N C -1.277 174.139 175.510 -0.155 0.000 1.242 95 N CA -0.749 52.173 53.050 -0.213 0.000 0.905 95 N CB 1.553 39.442 38.487 -0.998 0.000 1.258 95 N HN 0.578 nan 8.380 nan 0.000 0.551 96 V N -0.879 118.891 119.914 -0.240 0.000 2.443 96 V HA 0.868 4.988 4.120 0.000 0.000 0.293 96 V C -0.711 175.106 176.094 -0.462 0.000 1.021 96 V CA -0.562 61.441 62.300 -0.495 0.000 0.848 96 V CB 0.338 31.646 31.823 -0.859 0.000 0.998 96 V HN 1.120 nan 8.190 nan 0.000 0.424 97 A N 4.014 126.495 122.820 -0.565 0.000 2.574 97 A HA 0.815 5.135 4.320 0.000 0.000 0.297 97 A C -1.579 175.896 177.584 -0.181 0.000 1.062 97 A CA -0.569 51.300 52.037 -0.280 0.000 0.686 97 A CB 1.107 19.861 19.000 -0.409 0.000 1.285 97 A HN 0.608 nan 8.150 nan 0.000 0.403 98 Y N 0.822 121.212 120.300 0.150 0.000 2.336 98 Y HA 0.440 4.990 4.550 0.000 0.000 0.331 98 Y C 0.355 176.297 175.900 0.071 0.000 1.211 98 Y CA 0.956 59.212 58.100 0.261 0.000 1.346 98 Y CB 0.958 39.567 38.460 0.249 0.000 1.271 98 Y HN 0.676 nan 8.280 nan 0.000 0.538 99 D N 2.293 122.833 120.400 0.234 0.000 2.863 99 D HA 0.535 5.175 4.640 0.000 0.000 0.245 99 D C -1.856 174.391 176.300 -0.089 0.000 1.211 99 D CA -0.433 53.516 54.000 -0.086 0.000 0.888 99 D CB 1.185 41.786 40.800 -0.331 0.000 1.483 99 D HN 0.323 nan 8.370 nan 0.000 0.533 100 L N 3.305 124.381 121.223 -0.245 0.000 2.436 100 L HA 0.542 4.882 4.340 0.000 0.000 0.268 100 L C -0.946 175.785 176.870 -0.232 0.000 0.974 100 L CA -0.623 54.134 54.840 -0.139 0.000 0.826 100 L CB 1.550 43.613 42.059 0.006 0.000 1.291 100 L HN 0.230 nan 8.230 nan 0.000 0.406 101 F N 0.507 120.557 119.950 0.168 0.000 2.422 101 F HA 0.777 5.304 4.527 0.000 0.000 0.333 101 F C 0.784 176.679 175.800 0.158 0.000 1.095 101 F CA -0.631 57.450 58.000 0.135 0.000 1.038 101 F CB 2.101 41.139 39.000 0.063 0.000 1.156 101 F HN 0.481 nan 8.300 nan 0.000 0.483 102 T N -0.117 114.663 114.554 0.377 0.000 2.916 102 T HA 0.960 5.310 4.350 0.000 0.000 0.292 102 T C -0.900 173.913 174.700 0.188 0.000 1.055 102 T CA -0.776 61.496 62.100 0.287 0.000 1.009 102 T CB 1.989 71.061 68.868 0.342 0.000 1.118 102 T HN 0.999 nan 8.240 nan 0.000 0.497 103 A N 0.231 123.132 122.820 0.135 0.000 2.612 103 A HA 0.867 5.187 4.320 0.000 0.000 0.293 103 A C 0.833 178.533 177.584 0.193 0.000 1.075 103 A CA -0.429 51.650 52.037 0.070 0.000 0.680 103 A CB 0.675 19.550 19.000 -0.209 0.000 1.279 103 A HN 1.531 nan 8.150 nan 0.000 0.411 104 A N 0.426 123.353 122.820 0.179 0.000 2.067 104 A HA 0.096 4.416 4.320 0.000 0.000 0.217 104 A C 0.875 178.595 177.584 0.227 0.000 1.156 104 A CA 1.188 53.353 52.037 0.214 0.000 0.683 104 A CB -0.318 18.764 19.000 0.137 0.000 0.808 104 A HN 0.697 nan 8.150 nan 0.000 0.455 105 N N 0.662 119.445 118.700 0.139 0.000 2.437 105 N HA 0.180 4.920 4.740 0.000 0.000 0.243 105 N C -1.991 173.462 175.510 -0.096 0.000 1.041 105 N CA -2.135 50.932 53.050 0.029 0.000 0.940 105 N CB 1.398 39.925 38.487 0.066 0.000 1.133 105 N HN 0.066 nan 8.380 nan 0.000 0.506 106 P HA -0.066 nan 4.420 nan 0.000 0.225 106 P C 0.031 177.187 177.300 -0.239 0.000 1.148 106 P CA 0.956 63.688 63.100 -0.613 0.000 0.779 106 P CB 0.480 31.515 31.700 -1.109 0.000 0.780 107 N N -1.234 117.375 118.700 -0.151 0.000 2.268 107 N HA -0.024 4.716 4.740 0.000 0.000 0.204 107 N C 0.766 176.243 175.510 -0.054 0.000 1.124 107 N CA -0.086 52.909 53.050 -0.092 0.000 0.838 107 N CB -0.300 38.131 38.487 -0.093 0.000 0.994 107 N HN 0.337 nan 8.380 nan 0.000 0.489 108 H N 2.126 121.125 119.070 -0.119 0.000 2.948 108 H HA -0.001 4.555 4.556 0.000 0.000 0.351 108 H C 0.426 175.640 175.328 -0.190 0.000 1.079 108 H CA 0.040 56.011 56.048 -0.128 0.000 1.407 108 H CB 1.277 30.988 29.762 -0.085 0.000 1.373 108 H HN -0.144 nan 8.280 nan 0.000 0.605 109 V N 2.896 122.605 119.914 -0.342 0.000 2.901 109 V HA -0.006 4.114 4.120 0.000 0.000 0.307 109 V C 1.360 177.263 176.094 -0.318 0.000 1.084 109 V CA 0.377 62.393 62.300 -0.472 0.000 1.184 109 V CB 0.391 31.634 31.823 -0.968 0.000 0.941 109 V HN 0.912 nan 8.190 nan 0.000 0.493 110 T N 0.362 114.719 114.554 -0.329 0.000 3.219 110 T HA 0.120 4.470 4.350 0.000 0.000 0.249 110 T C 0.682 175.360 174.700 -0.038 0.000 1.099 110 T CA 0.818 62.877 62.100 -0.070 0.000 0.988 110 T CB -0.748 68.158 68.868 0.063 0.000 0.999 110 T HN 1.064 nan 8.240 nan 0.000 0.550 111 Y N 0.875 121.109 120.300 -0.110 0.000 2.584 111 Y HA 0.647 5.197 4.550 0.000 0.000 0.254 111 Y C 0.363 175.723 175.900 -0.900 0.000 1.177 111 Y CA -1.398 56.530 58.100 -0.287 0.000 1.216 111 Y CB -0.481 37.892 38.460 -0.145 0.000 1.172 111 Y HN 0.392 nan 8.280 nan 0.000 0.529 112 S N -1.415 113.705 115.700 -0.965 0.000 2.636 112 S HA 0.933 5.404 4.470 0.000 0.000 0.268 112 S C -0.403 173.817 174.600 -0.633 0.000 1.159 112 S CA -0.332 57.264 58.200 -1.006 0.000 0.815 112 S CB 1.617 64.643 63.200 -0.290 0.000 1.130 112 S HN 0.880 nan 8.310 nan 0.000 0.471 113 G N -0.325 108.258 108.800 -0.362 0.000 2.550 113 G HA2 0.505 4.465 3.960 0.000 0.000 0.293 113 G HA3 0.505 4.465 3.960 0.000 0.000 0.293 113 G C -0.920 173.887 174.900 -0.155 0.000 1.402 113 G CA -0.492 44.372 45.100 -0.393 0.000 0.784 113 G HN 0.507 nan 8.290 nan 0.000 0.482 114 D N -0.959 119.374 120.400 -0.112 0.000 2.117 114 D HA 0.047 4.687 4.640 0.000 0.000 0.197 114 D C -0.003 176.185 176.300 -0.185 0.000 0.987 114 D CA 1.719 55.675 54.000 -0.073 0.000 0.829 114 D CB -0.005 40.828 40.800 0.056 0.000 0.961 114 D HN 0.293 nan 8.370 nan 0.000 0.460 115 Y N -0.790 119.615 120.300 0.175 0.000 2.576 115 Y HA 0.405 4.955 4.550 0.000 0.000 0.346 115 Y C -0.082 175.983 175.900 0.276 0.000 1.018 115 Y CA -1.088 57.164 58.100 0.254 0.000 1.050 115 Y CB 1.990 40.715 38.460 0.441 0.000 1.280 115 Y HN -0.349 nan 8.280 nan 0.000 0.474 116 E N 2.030 122.461 120.200 0.384 0.000 2.263 116 E HA 0.468 4.819 4.350 0.000 0.000 0.268 116 E C -2.179 174.517 176.600 0.160 0.000 0.884 116 E CA -0.945 55.585 56.400 0.218 0.000 0.766 116 E CB 1.760 31.563 29.700 0.173 0.000 1.196 116 E HN 0.555 nan 8.360 nan 0.000 0.416 117 L N 5.542 126.788 121.223 0.039 0.000 2.287 117 L HA 0.512 4.852 4.340 0.000 0.000 0.287 117 L C -1.258 175.570 176.870 -0.070 0.000 1.022 117 L CA -0.162 54.659 54.840 -0.032 0.000 0.814 117 L CB 1.071 42.962 42.059 -0.281 0.000 1.217 117 L HN 0.658 nan 8.230 nan 0.000 0.420 118 M N 6.384 126.004 119.600 0.033 0.000 2.456 118 M HA 0.502 4.982 4.480 0.000 0.000 0.324 118 M C -1.078 175.295 176.300 0.121 0.000 1.124 118 M CA -0.459 54.912 55.300 0.119 0.000 0.959 118 M CB 2.226 35.014 32.600 0.314 0.000 1.692 118 M HN 0.453 nan 8.290 nan 0.000 0.444 119 I N 1.968 122.619 120.570 0.135 0.000 2.448 119 I HA 0.251 4.421 4.170 0.000 0.000 0.281 119 I C -1.436 174.916 176.117 0.393 0.000 1.027 119 I CA -0.354 60.939 61.300 -0.010 0.000 1.111 119 I CB 1.121 38.778 38.000 -0.572 0.000 1.236 119 I HN 0.598 nan 8.210 nan 0.000 0.452 120 W N 7.046 128.437 121.300 0.152 0.000 2.433 120 W HA 0.333 4.993 4.660 0.000 0.000 0.331 120 W C 0.895 177.616 176.519 0.337 0.000 1.110 120 W CA -0.755 56.707 57.345 0.195 0.000 1.450 120 W CB 0.232 29.784 29.460 0.152 0.000 1.348 120 W HN 0.498 nan 8.180 nan 0.000 0.415 121 L N 2.768 124.279 121.223 0.480 0.000 2.313 121 L HA 0.175 4.515 4.340 0.000 0.000 0.214 121 L C 1.337 178.555 176.870 0.579 0.000 1.119 121 L CA 0.618 55.789 54.840 0.552 0.000 0.809 121 L CB -0.476 41.969 42.059 0.643 0.000 0.933 121 L HN 0.423 nan 8.230 nan 0.000 0.449 122 G N 0.035 109.080 108.800 0.409 0.000 2.620 122 G HA2 0.517 4.477 3.960 0.000 0.000 0.301 122 G HA3 0.517 4.477 3.960 0.000 0.000 0.301 122 G C -1.426 173.630 174.900 0.260 0.000 1.347 122 G CA -0.336 45.011 45.100 0.413 0.000 0.971 122 G HN -0.134 nan 8.290 nan 0.000 0.488 123 K N 1.331 121.754 120.400 0.039 0.000 2.637 123 K HA 0.447 4.767 4.320 0.000 0.000 0.248 123 K C -1.798 174.661 176.600 -0.235 0.000 0.971 123 K CA -0.676 55.659 56.287 0.080 0.000 0.858 123 K CB 1.294 33.929 32.500 0.226 0.000 1.170 123 K HN 0.478 nan 8.250 nan 0.000 0.443 124 Y N 1.978 122.315 120.300 0.060 0.000 2.335 124 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 124 Y C 0.836 176.738 175.900 0.003 0.000 0.977 124 Y CA 0.285 58.392 58.100 0.012 0.000 1.114 124 Y CB 2.138 40.545 38.460 -0.088 0.000 1.182 124 Y HN 0.889 nan 8.280 nan 0.000 0.463 125 G N 2.496 111.356 108.800 0.101 0.000 2.728 125 G HA2 -0.241 3.719 3.960 0.000 0.000 0.294 125 G HA3 -0.241 3.719 3.960 0.000 0.000 0.294 125 G C -0.302 174.600 174.900 0.004 0.000 1.342 125 G CA -0.290 44.840 45.100 0.051 0.000 0.866 125 G HN 0.850 nan 8.290 nan 0.000 0.534 126 D N -0.111 120.273 120.400 -0.027 0.000 2.400 126 D HA 0.214 4.854 4.640 0.000 0.000 0.243 126 D C 1.419 177.656 176.300 -0.104 0.000 1.184 126 D CA 0.379 54.351 54.000 -0.046 0.000 0.853 126 D CB -0.712 40.066 40.800 -0.037 0.000 0.944 126 D HN 1.019 nan 8.370 nan 0.000 0.501 127 I N -3.232 117.252 120.570 -0.144 0.000 3.276 127 I HA 0.764 4.934 4.170 0.000 0.000 0.306 127 I C 0.487 176.545 176.117 -0.099 0.000 1.060 127 I CA -0.809 60.327 61.300 -0.274 0.000 1.133 127 I CB 1.372 39.106 38.000 -0.444 0.000 1.473 127 I HN -0.011 nan 8.210 nan 0.000 0.649 128 G N 1.281 110.032 108.800 -0.082 0.000 2.673 128 G HA2 0.613 4.573 3.960 0.000 0.000 0.292 128 G HA3 0.613 4.573 3.960 0.000 0.000 0.292 128 G C -3.169 171.686 174.900 -0.074 0.000 1.450 128 G CA -1.011 44.021 45.100 -0.113 0.000 0.837 128 G HN 0.542 nan 8.290 nan 0.000 0.505 129 P HA 0.424 nan 4.420 nan 0.000 0.275 129 P C 0.159 177.356 177.300 -0.172 0.000 1.266 129 P CA -0.659 62.179 63.100 -0.436 0.000 0.793 129 P CB 0.734 31.748 31.700 -1.142 0.000 1.074 130 I N 0.265 120.806 120.570 -0.048 0.000 2.710 130 I HA 0.255 4.425 4.170 0.000 0.000 0.286 130 I C 1.436 177.533 176.117 -0.032 0.000 1.181 130 I CA 1.358 62.647 61.300 -0.019 0.000 1.430 130 I CB -0.825 37.162 38.000 -0.021 0.000 1.367 130 I HN 0.728 nan 8.210 nan 0.000 0.577 131 G N 4.856 113.653 108.800 -0.004 0.000 2.527 131 G HA2 -0.171 3.789 3.960 0.000 0.000 0.227 131 G HA3 -0.171 3.789 3.960 0.000 0.000 0.227 131 G C -0.441 174.531 174.900 0.120 0.000 1.291 131 G CA -0.176 44.931 45.100 0.012 0.000 0.904 131 G HN 1.003 nan 8.290 nan 0.000 0.577 132 S N -1.460 114.308 115.700 0.113 0.000 2.599 132 S HA 0.765 5.235 4.470 0.000 0.000 0.294 132 S C -0.031 174.498 174.600 -0.118 0.000 1.094 132 S CA 0.644 58.886 58.200 0.070 0.000 0.931 132 S CB 1.895 65.112 63.200 0.029 0.000 1.093 132 S HN 2.141 nan 8.310 nan 0.000 0.488 133 S N 0.708 116.160 115.700 -0.414 0.000 2.549 133 S HA 0.156 4.626 4.470 0.000 0.000 0.283 133 S C 0.528 174.946 174.600 -0.302 0.000 1.320 133 S CA -0.314 57.450 58.200 -0.726 0.000 1.058 133 S CB 0.108 62.894 63.200 -0.690 0.000 0.882 133 S HN 0.706 nan 8.310 nan 0.000 0.498 134 Q N 2.699 122.351 119.800 -0.246 0.000 2.217 134 Q HA 0.312 4.652 4.340 0.000 0.000 0.217 134 Q C 0.812 176.770 176.000 -0.070 0.000 0.844 134 Q CA 0.411 56.158 55.803 -0.092 0.000 0.957 134 Q CB 1.037 29.764 28.738 -0.019 0.000 1.127 134 Q HN 0.946 nan 8.270 nan 0.000 0.503 135 G N 0.359 109.092 108.800 -0.113 0.000 2.351 135 G HA2 -0.050 3.910 3.960 0.000 0.000 0.353 135 G HA3 -0.050 3.910 3.960 0.000 0.000 0.353 135 G C -1.154 173.718 174.900 -0.047 0.000 1.358 135 G CA -0.932 44.134 45.100 -0.056 0.000 0.995 135 G HN -0.103 nan 8.290 nan 0.000 0.611 136 T N 0.316 114.867 114.554 -0.006 0.000 2.837 136 T HA 0.714 5.064 4.350 0.000 0.000 0.285 136 T C 0.355 175.082 174.700 0.045 0.000 0.984 136 T CA 0.281 62.395 62.100 0.023 0.000 1.049 136 T CB 1.192 70.070 68.868 0.017 0.000 0.947 136 T HN 1.823 nan 8.240 nan 0.000 0.472 137 V N 1.401 121.356 119.914 0.069 0.000 3.049 137 V HA 0.710 4.830 4.120 0.000 0.000 0.309 137 V C -0.895 175.265 176.094 0.109 0.000 1.148 137 V CA -1.146 61.173 62.300 0.032 0.000 0.990 137 V CB 2.404 34.094 31.823 -0.222 0.000 1.039 137 V HN 0.746 nan 8.190 nan 0.000 0.430 138 N N 1.597 120.339 118.700 0.070 0.000 2.408 138 N HA 0.639 5.379 4.740 0.000 0.000 0.280 138 N C -1.509 174.035 175.510 0.058 0.000 1.002 138 N CA -0.144 52.969 53.050 0.105 0.000 0.907 138 N CB 1.889 40.414 38.487 0.064 0.000 1.161 138 N HN 0.721 nan 8.380 nan 0.000 0.488 139 V N 1.932 121.931 119.914 0.142 0.000 2.482 139 V HA 0.472 4.592 4.120 0.000 0.000 0.295 139 V C 1.020 177.104 176.094 -0.016 0.000 1.026 139 V CA -0.291 61.894 62.300 -0.191 0.000 0.856 139 V CB 1.154 32.374 31.823 -1.004 0.000 1.001 139 V HN 0.900 nan 8.190 nan 0.000 0.424 140 G N 3.301 112.055 108.800 -0.077 0.000 2.166 140 G HA2 0.024 3.985 3.960 0.000 0.000 0.260 140 G HA3 0.024 3.985 3.960 0.000 0.000 0.260 140 G C 1.197 176.138 174.900 0.068 0.000 0.986 140 G CA 0.960 46.064 45.100 0.007 0.000 0.683 140 G HN 2.343 nan 8.290 nan 0.000 0.527 141 G N -1.534 107.305 108.800 0.065 0.000 2.213 141 G HA2 -0.150 3.810 3.960 0.000 0.000 0.226 141 G HA3 -0.150 3.810 3.960 0.000 0.000 0.226 141 G C 0.234 175.161 174.900 0.044 0.000 0.992 141 G CA 1.152 46.282 45.100 0.049 0.000 0.632 141 G HN 1.552 nan 8.290 nan 0.000 0.511 142 Q N 1.023 120.875 119.800 0.087 0.000 2.235 142 Q HA 0.650 4.990 4.340 0.000 0.000 0.256 142 Q C -0.399 175.435 176.000 -0.276 0.000 0.951 142 Q CA -0.226 55.518 55.803 -0.099 0.000 0.890 142 Q CB 1.049 29.718 28.738 -0.115 0.000 1.279 142 Q HN 0.158 nan 8.270 nan 0.000 0.444 143 T N 3.653 117.980 114.554 -0.378 0.000 2.817 143 T HA 0.388 4.738 4.350 0.000 0.000 0.293 143 T C -1.261 173.169 174.700 -0.450 0.000 0.964 143 T CA -0.121 61.823 62.100 -0.260 0.000 1.085 143 T CB 0.185 68.975 68.868 -0.130 0.000 0.921 143 T HN 0.432 nan 8.240 nan 0.000 0.502 144 W N 0.915 122.277 121.300 0.104 0.000 2.844 144 W HA 0.463 5.123 4.660 0.000 0.000 0.340 144 W C -0.112 176.455 176.519 0.081 0.000 1.093 144 W CA -0.943 56.498 57.345 0.159 0.000 1.212 144 W CB 0.970 30.633 29.460 0.338 0.000 1.422 144 W HN 0.336 nan 8.180 nan 0.000 0.515 145 T N 3.533 118.263 114.554 0.293 0.000 2.743 145 T HA 0.362 4.712 4.350 0.000 0.000 0.293 145 T C -0.863 173.895 174.700 0.098 0.000 0.945 145 T CA -0.412 61.765 62.100 0.129 0.000 1.030 145 T CB 0.364 69.308 68.868 0.126 0.000 0.912 145 T HN 0.240 nan 8.240 nan 0.000 0.483 146 L N 5.289 126.451 121.223 -0.102 0.000 2.276 146 L HA 0.527 4.867 4.340 0.000 0.000 0.286 146 L C -1.412 175.321 176.870 -0.228 0.000 1.061 146 L CA -0.437 54.245 54.840 -0.264 0.000 0.807 146 L CB 0.030 41.853 42.059 -0.393 0.000 1.177 146 L HN 0.518 nan 8.230 nan 0.000 0.429 147 Y N 4.765 124.941 120.300 -0.208 0.000 2.487 147 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 147 Y C -0.896 174.989 175.900 -0.026 0.000 1.076 147 Y CA -0.310 57.718 58.100 -0.120 0.000 1.115 147 Y CB 1.715 40.055 38.460 -0.201 0.000 1.235 147 Y HN 0.574 nan 8.280 nan 0.000 0.468 148 Y N 0.462 120.744 120.300 -0.030 0.000 2.470 148 Y HA 0.780 5.330 4.550 0.000 0.000 0.341 148 Y C -0.543 175.278 175.900 -0.132 0.000 1.021 148 Y CA -0.822 57.160 58.100 -0.197 0.000 1.025 148 Y CB 1.977 40.294 38.460 -0.238 0.000 1.266 148 Y HN 0.730 nan 8.280 nan 0.000 0.448 149 G N 2.574 110.784 108.800 -0.983 0.000 2.430 149 G HA2 0.331 4.292 3.960 0.000 0.000 0.300 149 G HA3 0.331 4.292 3.960 0.000 0.000 0.300 149 G C -2.616 171.857 174.900 -0.711 0.000 1.330 149 G CA -0.906 43.756 45.100 -0.730 0.000 0.813 149 G HN 0.457 nan 8.290 nan 0.000 0.487 150 Y N 0.251 120.323 120.300 -0.380 0.000 2.387 150 Y HA 0.555 5.105 4.550 0.000 0.000 0.336 150 Y C 0.623 176.436 175.900 -0.145 0.000 1.067 150 Y CA -0.542 57.408 58.100 -0.250 0.000 1.114 150 Y CB 2.142 40.492 38.460 -0.184 0.000 1.208 150 Y HN 0.506 nan 8.280 nan 0.000 0.458 151 N N 2.311 121.020 118.700 0.016 0.000 2.696 151 N HA 0.421 5.161 4.740 0.000 0.000 0.246 151 N C 0.344 175.874 175.510 0.035 0.000 1.057 151 N CA 0.430 53.490 53.050 0.018 0.000 0.867 151 N CB 0.179 38.663 38.487 -0.006 0.000 1.141 151 N HN 0.957 nan 8.380 nan 0.000 0.517 152 G N 2.311 111.141 108.800 0.049 0.000 2.561 152 G HA2 -0.389 3.571 3.960 0.000 0.000 0.289 152 G HA3 -0.389 3.571 3.960 0.000 0.000 0.289 152 G C 0.704 175.660 174.900 0.093 0.000 1.169 152 G CA 0.310 45.433 45.100 0.038 0.000 0.980 152 G HN 0.729 nan 8.290 nan 0.000 0.550 153 A N -0.265 122.599 122.820 0.074 0.000 2.132 153 A HA 0.625 4.945 4.320 0.000 0.000 0.213 153 A C 1.506 179.153 177.584 0.104 0.000 1.154 153 A CA 1.462 53.568 52.037 0.115 0.000 0.753 153 A CB -0.061 18.971 19.000 0.053 0.000 0.826 153 A HN 0.992 nan 8.150 nan 0.000 0.469 154 M N 1.373 120.986 119.600 0.022 0.000 2.188 154 M HA 0.133 4.613 4.480 0.000 0.000 0.354 154 M C -0.604 175.551 176.300 -0.241 0.000 1.342 154 M CA 0.162 55.414 55.300 -0.079 0.000 1.117 154 M CB 0.472 33.058 32.600 -0.023 0.000 1.670 154 M HN 0.343 nan 8.290 nan 0.000 0.466 155 Q N 3.690 123.241 119.800 -0.414 0.000 2.294 155 Q HA 0.414 4.754 4.340 0.000 0.000 0.257 155 Q C -1.246 174.609 176.000 -0.242 0.000 0.955 155 Q CA -0.520 54.924 55.803 -0.599 0.000 0.936 155 Q CB 1.503 29.898 28.738 -0.573 0.000 1.188 155 Q HN 0.536 nan 8.270 nan 0.000 0.420 156 V N 3.940 123.646 119.914 -0.347 0.000 2.384 156 V HA 0.304 4.424 4.120 0.000 0.000 0.287 156 V C -1.078 174.921 176.094 -0.158 0.000 1.020 156 V CA -0.796 61.426 62.300 -0.130 0.000 0.850 156 V CB 0.503 32.268 31.823 -0.097 0.000 0.987 156 V HN 0.632 nan 8.190 nan 0.000 0.436 157 Y N 2.099 122.463 120.300 0.107 0.000 2.331 157 Y HA 0.587 5.137 4.550 0.000 0.000 0.338 157 Y C 0.630 176.513 175.900 -0.028 0.000 0.992 157 Y CA -0.304 57.833 58.100 0.062 0.000 1.121 157 Y CB 2.148 40.648 38.460 0.067 0.000 1.184 157 Y HN 0.587 nan 8.280 nan 0.000 0.469 158 S N 4.344 120.057 115.700 0.022 0.000 2.605 158 S HA 0.518 4.988 4.470 0.000 0.000 0.308 158 S C -1.209 173.287 174.600 -0.172 0.000 1.113 158 S CA -0.733 57.418 58.200 -0.081 0.000 1.049 158 S CB 0.356 63.366 63.200 -0.317 0.000 1.001 158 S HN 0.352 nan 8.310 nan 0.000 0.480 159 F N 2.058 121.953 119.950 -0.092 0.000 2.405 159 F HA 0.473 5.000 4.527 0.000 0.000 0.355 159 F C 0.104 175.996 175.800 0.153 0.000 1.121 159 F CA -0.746 57.252 58.000 -0.003 0.000 1.112 159 F CB 1.044 39.874 39.000 -0.282 0.000 1.126 159 F HN 0.194 nan 8.300 nan 0.000 0.481 160 V N 3.780 123.953 119.914 0.432 0.000 2.448 160 V HA 0.655 4.775 4.120 0.000 0.000 0.295 160 V C 0.256 176.665 176.094 0.525 0.000 1.025 160 V CA -1.211 61.321 62.300 0.388 0.000 0.859 160 V CB 1.248 33.093 31.823 0.036 0.000 0.988 160 V HN 0.906 nan 8.190 nan 0.000 0.431 161 A N 3.633 126.763 122.820 0.516 0.000 2.425 161 A HA 0.264 4.584 4.320 0.000 0.000 0.242 161 A C 0.900 178.527 177.584 0.071 0.000 1.077 161 A CA 0.021 52.124 52.037 0.109 0.000 0.781 161 A CB 0.232 19.302 19.000 0.116 0.000 1.020 161 A HN 0.913 nan 8.150 nan 0.000 0.494 162 Q N -0.023 119.749 119.800 -0.047 0.000 2.424 162 Q HA 0.074 4.414 4.340 0.000 0.000 0.204 162 Q C 0.133 176.133 176.000 0.000 0.000 0.933 162 Q CA 0.897 56.693 55.803 -0.011 0.000 0.929 162 Q CB 0.065 28.776 28.738 -0.045 0.000 1.037 162 Q HN 0.857 nan 8.270 nan 0.000 0.511 163 S N -0.482 115.221 115.700 0.005 0.000 2.579 163 S HA 0.348 4.818 4.470 0.000 0.000 0.272 163 S C -0.833 173.814 174.600 0.077 0.000 1.141 163 S CA -1.175 57.039 58.200 0.022 0.000 0.843 163 S CB 1.190 64.394 63.200 0.006 0.000 1.122 163 S HN 0.007 nan 8.310 nan 0.000 0.468 164 N N 1.819 120.569 118.700 0.084 0.000 2.452 164 N HA 0.165 4.905 4.740 0.000 0.000 0.266 164 N C -0.690 174.930 175.510 0.185 0.000 1.209 164 N CA 0.332 53.506 53.050 0.207 0.000 0.929 164 N CB 0.652 39.257 38.487 0.197 0.000 1.063 164 N HN 0.648 nan 8.380 nan 0.000 0.472 165 T N 0.792 115.554 114.554 0.346 0.000 3.281 165 T HA 0.101 4.451 4.350 0.000 0.000 0.359 165 T C 1.577 176.396 174.700 0.198 0.000 1.459 165 T CA -0.587 61.679 62.100 0.277 0.000 1.114 165 T CB -0.055 69.035 68.868 0.369 0.000 1.162 165 T HN 0.500 nan 8.240 nan 0.000 0.665 166 T N -1.346 113.006 114.554 -0.337 0.000 3.072 166 T HA 0.059 4.409 4.350 0.000 0.000 0.266 166 T C 1.033 175.460 174.700 -0.455 0.000 1.127 166 T CA -0.023 61.441 62.100 -1.059 0.000 1.107 166 T CB 0.178 68.490 68.868 -0.927 0.000 0.910 166 T HN 0.389 nan 8.240 nan 0.000 0.513 167 S N 0.436 116.099 115.700 -0.062 0.000 2.733 167 S HA 0.567 5.037 4.470 0.000 0.000 0.307 167 S C -1.672 173.085 174.600 0.262 0.000 1.127 167 S CA -0.919 57.330 58.200 0.082 0.000 1.097 167 S CB 0.590 63.807 63.200 0.028 0.000 1.003 167 S HN 0.442 nan 8.310 nan 0.000 0.477 168 Y N 3.266 123.697 120.300 0.219 0.000 2.442 168 Y HA 0.709 5.259 4.550 0.000 0.000 0.344 168 Y C -0.602 175.435 175.900 0.228 0.000 0.976 168 Y CA -0.477 57.794 58.100 0.285 0.000 1.040 168 Y CB 2.100 40.842 38.460 0.471 0.000 1.228 168 Y HN 0.563 nan 8.280 nan 0.000 0.451 169 S N 3.349 118.634 115.700 -0.693 0.000 2.548 169 S HA 0.913 5.383 4.470 0.000 0.000 0.276 169 S C -0.767 173.347 174.600 -0.810 0.000 1.129 169 S CA 0.201 58.082 58.200 -0.532 0.000 0.931 169 S CB 1.180 64.249 63.200 -0.217 0.000 1.068 169 S HN 1.344 nan 8.310 nan 0.000 0.480 170 G N 1.816 110.344 108.800 -0.452 0.000 2.548 170 G HA2 0.495 4.455 3.960 0.000 0.000 0.301 170 G HA3 0.495 4.455 3.960 0.000 0.000 0.301 170 G C -2.342 172.577 174.900 0.032 0.000 1.349 170 G CA -0.468 44.536 45.100 -0.160 0.000 0.792 170 G HN 0.576 nan 8.290 nan 0.000 0.481 171 D N -0.344 120.118 120.400 0.103 0.000 2.542 171 D HA 0.389 5.029 4.640 0.000 0.000 0.252 171 D C 1.150 177.531 176.300 0.135 0.000 1.222 171 D CA -0.534 53.520 54.000 0.091 0.000 0.895 171 D CB 1.951 42.777 40.800 0.042 0.000 1.207 171 D HN 0.088 nan 8.370 nan 0.000 0.558 172 V N 4.185 124.166 119.914 0.112 0.000 2.720 172 V HA -0.186 3.934 4.120 0.000 0.000 0.256 172 V C 2.316 178.473 176.094 0.106 0.000 1.082 172 V CA 1.364 63.690 62.300 0.043 0.000 1.101 172 V CB -0.395 31.282 31.823 -0.243 0.000 0.693 172 V HN 0.451 nan 8.190 nan 0.000 0.479 173 K N 1.262 121.742 120.400 0.134 0.000 2.152 173 K HA -0.181 4.139 4.320 0.000 0.000 0.206 173 K C 1.784 178.428 176.600 0.073 0.000 1.048 173 K CA 1.545 57.926 56.287 0.157 0.000 0.933 173 K CB -0.388 32.164 32.500 0.088 0.000 0.721 173 K HN 0.470 nan 8.250 nan 0.000 0.447 174 N N -0.328 118.355 118.700 -0.028 0.000 2.223 174 N HA -0.122 4.619 4.740 0.000 0.000 0.185 174 N C 1.547 176.857 175.510 -0.333 0.000 1.016 174 N CA 1.185 54.127 53.050 -0.178 0.000 0.863 174 N CB -0.246 38.071 38.487 -0.284 0.000 0.983 174 N HN 0.205 nan 8.380 nan 0.000 0.429 175 F N 0.156 119.878 119.950 -0.379 0.000 2.163 175 F HA 0.002 4.529 4.527 0.000 0.000 0.297 175 F C 1.983 177.528 175.800 -0.424 0.000 1.094 175 F CA 0.639 58.239 58.000 -0.668 0.000 1.290 175 F CB -0.625 37.728 39.000 -1.079 0.000 1.017 175 F HN -0.108 nan 8.300 nan 0.000 0.483 176 F N 0.784 120.672 119.950 -0.102 0.000 2.134 176 F HA -0.203 4.324 4.527 0.000 0.000 0.299 176 F C 2.210 177.949 175.800 -0.103 0.000 1.097 176 F CA 1.186 59.084 58.000 -0.170 0.000 1.264 176 F CB -1.099 37.828 39.000 -0.121 0.000 1.001 176 F HN -0.059 nan 8.300 nan 0.000 0.479 177 N N -0.845 117.918 118.700 0.105 0.000 2.166 177 N HA -0.241 4.499 4.740 0.000 0.000 0.186 177 N C 1.827 177.343 175.510 0.011 0.000 1.019 177 N CA 1.174 54.251 53.050 0.044 0.000 0.856 177 N CB -0.915 37.579 38.487 0.012 0.000 0.993 177 N HN 0.347 nan 8.380 nan 0.000 0.426 178 Y N 1.538 121.781 120.300 -0.095 0.000 2.181 178 Y HA -0.074 4.476 4.550 0.000 0.000 0.288 178 Y C 2.147 178.011 175.900 -0.061 0.000 1.146 178 Y CA 1.345 59.402 58.100 -0.071 0.000 1.164 178 Y CB -0.286 38.134 38.460 -0.066 0.000 0.982 178 Y HN -0.022 nan 8.280 nan 0.000 0.515 179 L N -0.120 121.112 121.223 0.015 0.000 2.056 179 L HA -0.215 4.125 4.340 0.000 0.000 0.207 179 L C 2.736 179.549 176.870 -0.094 0.000 1.078 179 L CA 1.691 56.432 54.840 -0.164 0.000 0.749 179 L CB -0.609 41.193 42.059 -0.429 0.000 0.901 179 L HN 0.175 nan 8.230 nan 0.000 0.433 180 R N 0.292 120.796 120.500 0.006 0.000 2.081 180 R HA -0.172 4.169 4.340 0.000 0.000 0.235 180 R C 1.584 177.850 176.300 -0.055 0.000 1.131 180 R CA 1.901 58.030 56.100 0.048 0.000 0.960 180 R CB -0.065 30.279 30.300 0.072 0.000 0.856 180 R HN 0.315 nan 8.270 nan 0.000 0.436 181 D N -0.395 119.929 120.400 -0.128 0.000 2.249 181 D HA -0.025 4.615 4.640 0.000 0.000 0.205 181 D C 0.897 177.064 176.300 -0.222 0.000 0.962 181 D CA 0.807 54.709 54.000 -0.163 0.000 0.860 181 D CB 0.080 40.776 40.800 -0.173 0.000 0.955 181 D HN 0.304 nan 8.370 nan 0.000 0.505 182 N N -0.437 118.062 118.700 -0.335 0.000 2.239 182 N HA 0.034 4.774 4.740 0.000 0.000 0.208 182 N C 0.666 176.057 175.510 -0.198 0.000 1.200 182 N CA 0.169 53.018 53.050 -0.336 0.000 0.895 182 N CB 0.964 39.049 38.487 -0.671 0.000 1.085 182 N HN -0.101 nan 8.380 nan 0.000 0.500 183 K N 0.155 120.457 120.400 -0.164 0.000 2.469 183 K HA 0.308 4.628 4.320 0.000 0.000 0.204 183 K C 0.447 177.041 176.600 -0.010 0.000 1.047 183 K CA -0.173 56.065 56.287 -0.082 0.000 1.072 183 K CB 0.489 32.909 32.500 -0.133 0.000 0.863 183 K HN 0.135 nan 8.250 nan 0.000 0.530 184 G N 1.379 110.169 108.800 -0.018 0.000 2.225 184 G HA2 -0.360 3.600 3.960 0.000 0.000 0.267 184 G HA3 -0.360 3.600 3.960 0.000 0.000 0.267 184 G C -0.272 174.655 174.900 0.044 0.000 1.024 184 G CA 0.442 45.548 45.100 0.011 0.000 0.784 184 G HN 0.408 nan 8.290 nan 0.000 0.507 185 Y N 0.683 120.923 120.300 -0.101 0.000 2.442 185 Y HA 0.433 4.983 4.550 0.000 0.000 0.330 185 Y C 0.736 176.556 175.900 -0.134 0.000 1.129 185 Y CA -0.745 57.262 58.100 -0.154 0.000 1.365 185 Y CB 0.711 39.036 38.460 -0.223 0.000 1.233 185 Y HN 0.121 nan 8.280 nan 0.000 0.529 186 N N 5.268 123.560 118.700 -0.681 0.000 2.971 186 N HA 0.081 4.821 4.740 0.000 0.000 0.294 186 N C 0.680 175.817 175.510 -0.622 0.000 1.210 186 N CA 0.596 53.346 53.050 -0.500 0.000 1.157 186 N CB -0.081 38.203 38.487 -0.338 0.000 1.450 186 N HN 0.816 nan 8.380 nan 0.000 0.527 187 A N 1.191 123.780 122.820 -0.386 0.000 2.024 187 A HA -0.057 4.263 4.320 0.000 0.000 0.220 187 A C 1.976 179.413 177.584 -0.245 0.000 1.164 187 A CA 1.568 53.475 52.037 -0.217 0.000 0.643 187 A CB -0.656 18.337 19.000 -0.012 0.000 0.806 187 A HN 0.538 nan 8.150 nan 0.000 0.451 188 G N -1.402 107.269 108.800 -0.215 0.000 2.572 188 G HA2 0.226 4.186 3.960 0.000 0.000 0.216 188 G HA3 0.226 4.186 3.960 0.000 0.000 0.216 188 G C 1.134 175.892 174.900 -0.237 0.000 1.133 188 G CA 1.042 46.024 45.100 -0.197 0.000 0.791 188 G HN 0.721 nan 8.290 nan 0.000 0.538 189 G N -1.283 107.366 108.800 -0.251 0.000 3.062 189 G HA2 0.219 4.179 3.960 0.000 0.000 0.228 189 G HA3 0.219 4.179 3.960 0.000 0.000 0.228 189 G C 0.533 175.297 174.900 -0.225 0.000 1.094 189 G CA -0.169 44.806 45.100 -0.208 0.000 0.782 189 G HN 0.236 nan 8.290 nan 0.000 0.541 190 Q N 0.451 120.067 119.800 -0.306 0.000 2.257 190 Q HA 0.413 4.753 4.340 0.000 0.000 0.255 190 Q C -1.448 174.402 176.000 -0.251 0.000 0.920 190 Q CA -0.464 55.226 55.803 -0.189 0.000 0.927 190 Q CB 1.848 30.448 28.738 -0.229 0.000 1.229 190 Q HN 0.370 nan 8.270 nan 0.000 0.433 191 Y N 0.054 120.331 120.300 -0.039 0.000 2.361 191 Y HA 0.269 4.819 4.550 0.000 0.000 0.332 191 Y C 0.334 176.227 175.900 -0.011 0.000 1.101 191 Y CA -0.805 57.275 58.100 -0.034 0.000 1.137 191 Y CB 1.466 39.924 38.460 -0.003 0.000 1.207 191 Y HN 0.228 nan 8.280 nan 0.000 0.463 192 V N 5.605 125.584 119.914 0.108 0.000 2.427 192 V HA 0.031 4.151 4.120 0.000 0.000 0.268 192 V C 0.752 176.951 176.094 0.175 0.000 1.046 192 V CA 0.188 62.551 62.300 0.106 0.000 0.970 192 V CB 0.346 32.188 31.823 0.031 0.000 1.001 192 V HN 0.822 nan 8.190 nan 0.000 0.476 193 L N 3.734 125.080 121.223 0.205 0.000 2.298 193 L HA 0.195 4.536 4.340 0.000 0.000 0.209 193 L C 0.960 177.974 176.870 0.240 0.000 1.084 193 L CA 0.575 55.536 54.840 0.202 0.000 0.816 193 L CB 0.161 42.336 42.059 0.194 0.000 0.967 193 L HN 0.803 nan 8.230 nan 0.000 0.460 194 S N -2.265 113.607 115.700 0.287 0.000 2.596 194 S HA 0.522 4.992 4.470 0.000 0.000 0.270 194 S C -1.599 173.221 174.600 0.366 0.000 1.155 194 S CA -0.600 57.794 58.200 0.324 0.000 0.827 194 S CB 2.401 65.826 63.200 0.375 0.000 1.130 194 S HN 0.025 nan 8.310 nan 0.000 0.467 195 Y N 1.553 122.016 120.300 0.271 0.000 2.359 195 Y HA 0.456 5.007 4.550 0.000 0.000 0.336 195 Y C -1.184 174.979 175.900 0.438 0.000 1.098 195 Y CA -0.797 57.510 58.100 0.344 0.000 1.272 195 Y CB 0.902 39.565 38.460 0.338 0.000 1.112 195 Y HN 0.938 nan 8.280 nan 0.000 0.481 196 Q N 4.031 124.223 119.800 0.653 0.000 2.458 196 Q HA 0.667 5.007 4.340 0.000 0.000 0.282 196 Q C -1.932 174.279 176.000 0.351 0.000 1.106 196 Q CA -1.198 54.824 55.803 0.366 0.000 0.814 196 Q CB 3.649 32.578 28.738 0.319 0.000 1.425 196 Q HN 0.510 nan 8.270 nan 0.000 0.437 197 F N -0.354 119.417 119.950 -0.298 0.000 2.588 197 F HA 0.704 5.231 4.527 0.000 0.000 0.318 197 F C -0.587 174.943 175.800 -0.449 0.000 1.155 197 F CA 0.014 57.724 58.000 -0.485 0.000 0.967 197 F CB 1.736 40.111 39.000 -1.042 0.000 1.236 197 F HN 0.660 nan 8.300 nan 0.000 0.455 198 G N 2.093 110.315 108.800 -0.964 0.000 2.474 198 G HA2 0.469 4.429 3.960 0.000 0.000 0.234 198 G HA3 0.469 4.429 3.960 0.000 0.000 0.234 198 G C -1.596 172.953 174.900 -0.587 0.000 1.204 198 G CA -0.104 44.544 45.100 -0.753 0.000 0.939 198 G HN 0.723 nan 8.290 nan 0.000 0.491 199 T N 0.107 114.455 114.554 -0.343 0.000 2.916 199 T HA 0.595 4.945 4.350 0.000 0.000 0.298 199 T C -1.525 173.124 174.700 -0.085 0.000 1.031 199 T CA -0.357 61.623 62.100 -0.199 0.000 0.993 199 T CB 1.733 70.515 68.868 -0.143 0.000 1.045 199 T HN 0.366 nan 8.240 nan 0.000 0.454 200 E N 5.495 125.599 120.200 -0.159 0.000 2.073 200 E HA 0.368 4.718 4.350 0.000 0.000 0.269 200 E C -2.467 173.858 176.600 -0.458 0.000 0.917 200 E CA -2.019 54.206 56.400 -0.292 0.000 0.757 200 E CB 1.543 31.047 29.700 -0.326 0.000 1.111 200 E HN 0.429 nan 8.360 nan 0.000 0.410 201 P HA 0.222 nan 4.420 nan 0.000 0.290 201 P C -0.633 176.190 177.300 -0.794 0.000 1.275 201 P CA -0.367 62.217 63.100 -0.859 0.000 0.841 201 P CB 0.913 31.514 31.700 -1.831 0.000 1.042 202 F N -0.453 119.257 119.950 -0.399 0.000 2.485 202 F HA 0.211 4.739 4.527 0.000 0.000 0.274 202 F C 1.387 177.116 175.800 -0.118 0.000 0.963 202 F CA 0.988 58.836 58.000 -0.253 0.000 1.169 202 F CB -0.497 38.426 39.000 -0.129 0.000 1.145 202 F HN 0.258 nan 8.300 nan 0.000 0.682 203 T N -1.994 112.713 114.554 0.256 0.000 2.864 203 T HA 0.744 5.095 4.350 0.000 0.000 0.299 203 T C -0.128 174.842 174.700 0.451 0.000 1.166 203 T CA -0.444 61.848 62.100 0.320 0.000 1.007 203 T CB 1.641 70.637 68.868 0.212 0.000 1.219 203 T HN 0.879 nan 8.240 nan 0.000 0.506 204 G N 0.738 109.774 108.800 0.394 0.000 2.384 204 G HA2 0.374 4.334 3.960 0.000 0.000 0.204 204 G HA3 0.374 4.334 3.960 0.000 0.000 0.204 204 G C -0.535 174.384 174.900 0.032 0.000 1.237 204 G CA -0.047 45.184 45.100 0.218 0.000 1.060 204 G HN 2.183 nan 8.290 nan 0.000 0.514 205 S N -0.832 114.673 115.700 -0.326 0.000 2.547 205 S HA 0.953 5.423 4.470 0.000 0.000 0.281 205 S C -0.098 173.916 174.600 -0.976 0.000 1.118 205 S CA 0.604 58.411 58.200 -0.655 0.000 0.947 205 S CB 1.831 64.831 63.200 -0.333 0.000 1.053 205 S HN 2.585 nan 8.310 nan 0.000 0.482 206 G N 0.559 108.451 108.800 -1.513 0.000 2.646 206 G HA2 0.638 4.598 3.960 0.000 0.000 0.291 206 G HA3 0.638 4.598 3.960 0.000 0.000 0.291 206 G C -1.568 172.902 174.900 -0.717 0.000 1.445 206 G CA -0.703 43.765 45.100 -1.054 0.000 0.814 206 G HN 0.758 nan 8.290 nan 0.000 0.495 207 T N 0.943 115.374 114.554 -0.206 0.000 2.965 207 T HA 0.411 4.761 4.350 0.000 0.000 0.306 207 T C -0.975 173.560 174.700 -0.275 0.000 0.991 207 T CA -0.330 61.667 62.100 -0.171 0.000 1.001 207 T CB 1.335 70.107 68.868 -0.160 0.000 0.984 207 T HN 0.596 nan 8.240 nan 0.000 0.446 208 L N 4.309 125.244 121.223 -0.480 0.000 2.257 208 L HA 0.634 4.974 4.340 0.000 0.000 0.290 208 L C -0.262 176.328 176.870 -0.466 0.000 1.044 208 L CA -0.311 54.068 54.840 -0.767 0.000 0.810 208 L CB 0.603 42.066 42.059 -0.993 0.000 1.193 208 L HN 0.505 nan 8.230 nan 0.000 0.425 209 N N 3.726 122.245 118.700 -0.302 0.000 2.444 209 N HA 0.420 5.160 4.740 0.000 0.000 0.262 209 N C -1.452 173.946 175.510 -0.187 0.000 0.974 209 N CA -0.485 52.428 53.050 -0.229 0.000 0.933 209 N CB 1.429 39.831 38.487 -0.142 0.000 1.137 209 N HN 0.400 nan 8.380 nan 0.000 0.498 210 V N 3.923 123.617 119.914 -0.366 0.000 2.288 210 V HA 0.366 4.486 4.120 0.000 0.000 0.266 210 V C 1.198 177.261 176.094 -0.052 0.000 1.048 210 V CA -0.395 61.786 62.300 -0.199 0.000 0.842 210 V CB 0.308 31.848 31.823 -0.471 0.000 1.064 210 V HN 0.910 nan 8.190 nan 0.000 0.472 211 A N 3.728 126.576 122.820 0.046 0.000 1.969 211 A HA 0.125 4.445 4.320 0.000 0.000 0.218 211 A C 1.162 178.800 177.584 0.090 0.000 1.169 211 A CA 1.335 53.404 52.037 0.054 0.000 0.635 211 A CB 0.102 19.129 19.000 0.045 0.000 0.810 211 A HN 0.789 nan 8.150 nan 0.000 0.445 212 S N -2.878 112.905 115.700 0.138 0.000 2.563 212 S HA 0.469 4.939 4.470 0.000 0.000 0.279 212 S C -2.210 172.540 174.600 0.251 0.000 1.155 212 S CA -0.413 57.882 58.200 0.157 0.000 0.928 212 S CB 0.804 64.067 63.200 0.105 0.000 1.107 212 S HN 0.600 nan 8.310 nan 0.000 0.462 213 W N 4.184 125.498 121.300 0.024 0.000 3.259 213 W HA 0.617 5.278 4.660 0.000 0.000 0.331 213 W C -0.853 175.685 176.519 0.032 0.000 1.144 213 W CA -0.153 57.192 57.345 -0.000 0.000 1.227 213 W CB 1.711 31.180 29.460 0.016 0.000 1.371 213 W HN 0.810 nan 8.180 nan 0.000 0.491 214 T N 2.025 116.245 114.554 -0.556 0.000 2.906 214 T HA 0.940 5.290 4.350 0.000 0.000 0.295 214 T C -0.875 173.207 174.700 -1.029 0.000 1.061 214 T CA -0.622 61.170 62.100 -0.515 0.000 1.000 214 T CB 1.824 70.572 68.868 -0.200 0.000 1.103 214 T HN 1.239 nan 8.240 nan 0.000 0.486 215 A N 1.291 123.637 122.820 -0.791 0.000 2.594 215 A HA 0.878 5.198 4.320 0.000 0.000 0.296 215 A C -0.452 176.905 177.584 -0.379 0.000 1.061 215 A CA -0.499 51.082 52.037 -0.760 0.000 0.689 215 A CB 1.201 19.371 19.000 -1.383 0.000 1.280 215 A HN 1.997 nan 8.150 nan 0.000 0.406 216 S N 0.234 115.841 115.700 -0.154 0.000 2.596 216 S HA 0.829 5.299 4.470 0.000 0.000 0.270 216 S C -1.174 173.518 174.600 0.153 0.000 1.155 216 S CA -0.653 57.541 58.200 -0.011 0.000 0.827 216 S CB 1.156 64.337 63.200 -0.032 0.000 1.130 216 S HN 0.863 nan 8.310 nan 0.000 0.467 217 I N 2.339 122.991 120.570 0.137 0.000 2.410 217 I HA 0.437 4.607 4.170 0.000 0.000 0.286 217 I C -0.714 175.450 176.117 0.078 0.000 1.009 217 I CA -0.622 60.766 61.300 0.147 0.000 1.111 217 I CB 1.459 39.560 38.000 0.169 0.000 1.262 217 I HN 0.597 nan 8.210 nan 0.000 0.443 218 N N 0.000 118.737 118.700 0.062 0.000 1.763 218 N HA 0.000 4.740 4.740 0.000 0.000 0.220 218 N CA 0.000 53.072 53.050 0.036 0.000 0.885 218 N CB 0.000 38.504 38.487 0.028 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667