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 2rfy_1_A DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.142 176.300 -0.264 0.000 0.893 2 R CA 0.000 55.968 56.100 -0.219 0.000 0.921 2 R CB 0.000 30.201 30.300 -0.165 0.000 0.687 3 A N 0.865 123.514 122.820 -0.285 0.000 2.331 3 A HA 0.685 5.006 4.320 0.002 0.000 0.283 3 A C 0.554 178.080 177.584 -0.097 0.000 1.142 3 A CA 0.219 52.066 52.037 -0.316 0.000 0.812 3 A CB 0.672 19.392 19.000 -0.467 0.000 1.074 3 A HN 0.754 nan 8.150 nan 0.000 0.497 4 G N 0.053 108.877 108.800 0.040 0.000 2.651 4 G HA2 0.359 4.320 3.960 0.002 0.000 0.260 4 G HA3 0.359 4.320 3.960 0.002 0.000 0.260 4 G C 0.198 175.172 174.900 0.122 0.000 1.216 4 G CA -0.015 45.142 45.100 0.095 0.000 0.913 4 G HN 0.824 nan 8.290 nan 0.000 0.535 5 N N -1.909 116.866 118.700 0.124 0.000 2.028 5 N HA 0.042 4.783 4.740 0.002 0.000 0.230 5 N C 1.236 176.822 175.510 0.127 0.000 1.354 5 N CA -0.281 52.831 53.050 0.103 0.000 0.855 5 N CB 0.799 39.319 38.487 0.055 0.000 1.111 5 N HN 0.291 nan 8.380 nan 0.000 0.480 6 E N 0.126 120.434 120.200 0.180 0.000 2.409 6 E HA 0.057 4.408 4.350 0.002 0.000 0.198 6 E C -0.330 176.387 176.600 0.194 0.000 1.024 6 E CA 0.976 57.507 56.400 0.219 0.000 0.861 6 E CB 0.163 30.087 29.700 0.374 0.000 0.788 6 E HN 0.101 nan 8.360 nan 0.000 0.521 7 T N 1.818 116.476 114.554 0.172 0.000 3.755 7 T HA 0.214 4.566 4.350 0.002 0.000 0.327 7 T C -2.787 171.959 174.700 0.076 0.000 0.801 7 T CA -1.251 60.919 62.100 0.116 0.000 1.026 7 T CB 1.999 70.948 68.868 0.135 0.000 1.040 7 T HN -0.202 nan 8.240 nan 0.000 0.470 8 P HA 0.120 nan 4.420 nan 0.000 0.266 8 P C -0.237 177.031 177.300 -0.054 0.000 1.186 8 P CA -0.029 63.077 63.100 0.011 0.000 0.767 8 P CB 0.553 32.258 31.700 0.008 0.000 0.820 9 E N 2.581 122.699 120.200 -0.137 0.000 2.174 9 E HA 0.213 4.565 4.350 0.002 0.000 0.282 9 E C -0.866 175.603 176.600 -0.218 0.000 0.992 9 E CA -0.372 55.884 56.400 -0.240 0.000 0.803 9 E CB 0.067 29.447 29.700 -0.533 0.000 1.090 9 E HN 0.220 nan 8.360 nan 0.000 0.396 10 N N 3.903 122.556 118.700 -0.079 0.000 2.531 10 N HA 0.167 4.909 4.740 0.002 0.000 0.268 10 N C -1.254 174.340 175.510 0.141 0.000 1.023 10 N CA -0.525 52.504 53.050 -0.035 0.000 0.896 10 N CB 0.937 39.447 38.487 0.037 0.000 1.233 10 N HN 0.567 nan 8.380 nan 0.000 0.512 11 H N 1.415 120.565 119.070 0.134 0.000 2.767 11 H HA 0.176 4.734 4.556 0.002 0.000 0.316 11 H C -1.902 173.462 175.328 0.060 0.000 1.059 11 H CA -1.442 54.669 56.048 0.106 0.000 1.461 11 H CB 0.473 30.285 29.762 0.083 0.000 1.475 11 H HN 0.235 nan 8.280 nan 0.000 0.531 12 P HA 0.024 nan 4.420 nan 0.000 0.267 12 P C -2.543 174.779 177.300 0.037 0.000 1.209 12 P CA -1.257 61.864 63.100 0.034 0.000 0.763 12 P CB 0.388 32.028 31.700 -0.099 0.000 0.816 13 P HA 0.255 nan 4.420 nan 0.000 0.292 13 P C -1.050 176.279 177.300 0.049 0.000 1.326 13 P CA -0.192 62.945 63.100 0.062 0.000 0.787 13 P CB 0.699 32.435 31.700 0.060 0.000 0.903 14 L N 4.243 125.508 121.223 0.071 0.000 2.346 14 L HA 0.555 4.896 4.340 0.002 0.000 0.276 14 L C 0.414 177.380 176.870 0.159 0.000 1.006 14 L CA -0.021 54.872 54.840 0.087 0.000 0.817 14 L CB 2.067 44.166 42.059 0.067 0.000 1.272 14 L HN 0.391 nan 8.230 nan 0.000 0.421 15 T N 0.701 115.342 114.554 0.146 0.000 2.888 15 T HA 0.717 5.068 4.350 0.002 0.000 0.284 15 T C -0.848 174.012 174.700 0.266 0.000 1.017 15 T CA -0.630 61.563 62.100 0.156 0.000 1.022 15 T CB 1.317 70.218 68.868 0.055 0.000 1.013 15 T HN 0.647 nan 8.240 nan 0.000 0.465 16 W N 2.218 123.563 121.300 0.075 0.000 3.075 16 W HA 0.610 5.271 4.660 0.002 0.000 0.334 16 W C -1.862 174.723 176.519 0.110 0.000 1.243 16 W CA -1.260 56.151 57.345 0.108 0.000 1.170 16 W CB 1.262 30.822 29.460 0.166 0.000 1.452 16 W HN 0.931 nan 8.180 nan 0.000 0.572 17 Q N 1.710 121.578 119.800 0.114 0.000 2.356 17 Q HA 0.572 4.913 4.340 0.002 0.000 0.270 17 Q C -0.660 175.316 176.000 -0.040 0.000 1.058 17 Q CA -1.049 54.645 55.803 -0.182 0.000 0.802 17 Q CB 2.803 31.505 28.738 -0.061 0.000 1.303 17 Q HN 0.434 nan 8.270 nan 0.000 0.444 18 R N 1.791 122.136 120.500 -0.259 0.000 2.220 18 R HA 0.331 4.672 4.340 0.002 0.000 0.340 18 R C -0.611 175.709 176.300 0.034 0.000 1.076 18 R CA -0.242 55.847 56.100 -0.018 0.000 0.920 18 R CB 0.375 30.602 30.300 -0.121 0.000 1.062 18 R HN 0.665 nan 8.270 nan 0.000 0.469 19 c N 1.448 120.118 118.600 0.116 0.000 2.351 19 c HA 0.351 4.922 4.570 0.002 0.000 0.359 19 c C 2.012 176.143 174.090 0.067 0.000 1.193 19 c CA -0.488 55.879 56.329 0.062 0.000 2.270 19 c CB 1.569 44.114 42.510 0.058 0.000 2.369 19 c HN 0.847 nan 8.230 nan 0.000 0.553 20 T N -1.351 113.223 114.554 0.035 0.000 3.058 20 T HA 0.433 4.785 4.350 0.002 0.000 0.247 20 T C 0.338 175.059 174.700 0.036 0.000 0.987 20 T CA 0.592 62.717 62.100 0.041 0.000 1.062 20 T CB 0.069 68.952 68.868 0.025 0.000 1.048 20 T HN 0.948 nan 8.240 nan 0.000 0.468 21 A N 1.881 124.711 122.820 0.016 0.000 2.423 21 A HA 0.761 5.082 4.320 0.002 0.000 0.304 21 A C -3.023 174.552 177.584 -0.015 0.000 1.104 21 A CA -2.277 49.764 52.037 0.005 0.000 0.757 21 A CB 1.025 20.024 19.000 -0.001 0.000 1.313 21 A HN 0.056 nan 8.150 nan 0.000 0.423 22 P HA 0.277 nan 4.420 nan 0.000 0.252 22 P C 0.563 177.821 177.300 -0.070 0.000 1.635 22 P CA 1.732 64.801 63.100 -0.052 0.000 1.206 22 P CB -0.092 31.584 31.700 -0.040 0.000 1.911 23 G N 1.476 110.227 108.800 -0.083 0.000 2.237 23 G HA2 -0.161 3.800 3.960 0.002 0.000 0.153 23 G HA3 -0.161 3.800 3.960 0.002 0.000 0.153 23 G C -0.222 174.647 174.900 -0.051 0.000 1.039 23 G CA -0.706 44.349 45.100 -0.075 0.000 0.719 23 G HN 0.399 nan 8.290 nan 0.000 0.491 24 N N 0.283 118.955 118.700 -0.046 0.000 2.790 24 N HA 0.585 5.326 4.740 0.002 0.000 0.256 24 N C -0.096 175.395 175.510 -0.032 0.000 1.409 24 N CA 0.238 53.269 53.050 -0.032 0.000 0.799 24 N CB 0.582 39.058 38.487 -0.018 0.000 1.170 24 N HN 0.413 nan 8.380 nan 0.000 0.507 25 c N -0.641 117.932 118.600 -0.044 0.000 3.295 25 c HA 0.674 5.246 4.570 0.002 0.000 0.370 25 c C 0.145 174.195 174.090 -0.068 0.000 1.974 25 c CA -0.494 55.804 56.329 -0.050 0.000 1.282 25 c CB 1.810 44.291 42.510 -0.048 0.000 2.380 25 c HN 0.572 nan 8.230 nan 0.000 0.443 26 Q N -1.082 118.659 119.800 -0.099 0.000 2.611 26 Q HA 0.367 4.708 4.340 0.002 0.000 0.365 26 Q C -1.786 174.122 176.000 -0.153 0.000 0.660 26 Q CA -0.267 55.471 55.803 -0.108 0.000 0.950 26 Q CB 1.336 30.014 28.738 -0.101 0.000 1.130 26 Q HN 0.825 nan 8.270 nan 0.000 0.492 27 T N 1.115 115.579 114.554 -0.151 0.000 2.770 27 T HA 0.569 4.921 4.350 0.002 0.000 0.297 27 T C -0.896 173.666 174.700 -0.230 0.000 0.997 27 T CA -0.483 61.518 62.100 -0.165 0.000 0.949 27 T CB 0.919 69.731 68.868 -0.092 0.000 0.941 27 T HN 0.255 nan 8.240 nan 0.000 0.457 28 V N 3.979 123.664 119.914 -0.382 0.000 2.357 28 V HA 0.345 4.466 4.120 0.002 0.000 0.284 28 V C 0.322 176.309 176.094 -0.178 0.000 1.018 28 V CA -0.950 61.109 62.300 -0.402 0.000 0.841 28 V CB 0.977 32.260 31.823 -0.900 0.000 0.991 28 V HN 0.892 nan 8.190 nan 0.000 0.437 29 N N 3.479 122.156 118.700 -0.038 0.000 3.322 29 N HA 0.473 5.214 4.740 0.002 0.000 0.290 29 N C 0.566 176.144 175.510 0.114 0.000 1.297 29 N CA -0.212 52.863 53.050 0.041 0.000 1.167 29 N CB 1.006 39.506 38.487 0.022 0.000 1.434 29 N HN 0.844 nan 8.380 nan 0.000 0.526 30 A N 1.744 124.695 122.820 0.219 0.000 2.790 30 A HA 0.347 4.668 4.320 0.002 0.000 0.225 30 A C 0.630 178.315 177.584 0.168 0.000 1.904 30 A CA 0.303 52.483 52.037 0.237 0.000 0.878 30 A CB 0.368 19.597 19.000 0.381 0.000 1.774 30 A HN 0.544 nan 8.150 nan 0.000 0.714 31 E N -2.859 117.424 120.200 0.138 0.000 2.343 31 E HA 0.567 4.918 4.350 0.002 0.000 0.257 31 E C -1.419 175.204 176.600 0.038 0.000 1.079 31 E CA -0.596 55.861 56.400 0.095 0.000 0.891 31 E CB 1.216 30.997 29.700 0.135 0.000 1.732 31 E HN 1.247 nan 8.360 nan 0.000 0.465 32 V N -2.306 117.607 119.914 -0.001 0.000 3.087 32 V HA 0.852 4.973 4.120 0.002 0.000 0.306 32 V C -1.311 174.776 176.094 -0.011 0.000 1.187 32 V CA -0.766 61.533 62.300 -0.002 0.000 0.999 32 V CB 1.658 33.457 31.823 -0.041 0.000 1.049 32 V HN 0.621 nan 8.190 nan 0.000 0.431 33 V N 4.812 124.753 119.914 0.046 0.000 2.711 33 V HA 0.577 4.698 4.120 0.002 0.000 0.304 33 V C -0.403 175.585 176.094 -0.178 0.000 1.097 33 V CA -0.375 61.924 62.300 -0.001 0.000 0.906 33 V CB 1.605 33.332 31.823 -0.160 0.000 1.015 33 V HN 1.059 nan 8.190 nan 0.000 0.427 34 I N 4.584 124.861 120.570 -0.489 0.000 2.938 34 I HA 0.186 4.357 4.170 0.002 0.000 0.285 34 I C 0.844 176.744 176.117 -0.361 0.000 1.182 34 I CA 0.210 60.935 61.300 -0.959 0.000 1.388 34 I CB 0.670 38.023 38.000 -1.078 0.000 1.390 34 I HN 0.742 nan 8.210 nan 0.000 0.600 35 D N 3.305 123.455 120.400 -0.415 0.000 2.378 35 D HA 0.006 4.647 4.640 0.002 0.000 0.238 35 D C 0.733 177.177 176.300 0.240 0.000 1.180 35 D CA 0.463 54.509 54.000 0.077 0.000 0.895 35 D CB 1.438 42.333 40.800 0.158 0.000 1.192 35 D HN 0.645 nan 8.370 nan 0.000 0.438 36 A N 3.732 126.724 122.820 0.288 0.000 1.883 36 A HA -0.269 4.053 4.320 0.002 0.000 0.217 36 A C 1.914 179.618 177.584 0.201 0.000 1.186 36 A CA 1.708 53.895 52.037 0.251 0.000 0.624 36 A CB -0.576 18.577 19.000 0.255 0.000 0.822 36 A HN 0.687 nan 8.150 nan 0.000 0.444 37 N N -0.977 117.831 118.700 0.180 0.000 2.192 37 N HA -0.155 4.586 4.740 0.002 0.000 0.188 37 N C 1.266 176.696 175.510 -0.135 0.000 1.013 37 N CA 1.092 54.113 53.050 -0.049 0.000 0.863 37 N CB -0.288 38.085 38.487 -0.191 0.000 0.990 37 N HN 0.729 nan 8.380 nan 0.000 0.430 38 W N 1.317 122.515 121.300 -0.171 0.000 3.077 38 W HA 0.078 4.739 4.660 0.002 0.000 0.245 38 W C 0.003 176.400 176.519 -0.203 0.000 1.316 38 W CA -0.075 57.099 57.345 -0.284 0.000 1.537 38 W CB 0.077 29.229 29.460 -0.514 0.000 1.131 38 W HN -0.050 nan 8.180 nan 0.000 0.695 39 R N 0.042 120.607 120.500 0.110 0.000 2.407 39 R HA 0.077 4.418 4.340 0.002 0.000 0.303 39 R C -0.486 175.942 176.300 0.213 0.000 0.981 39 R CA -0.946 55.257 56.100 0.171 0.000 0.905 39 R CB 1.125 31.540 30.300 0.190 0.000 1.099 39 R HN -0.222 nan 8.270 nan 0.000 0.459 40 W N 5.065 126.394 121.300 0.048 0.000 2.295 40 W HA 0.025 4.686 4.660 0.002 0.000 0.335 40 W C -0.959 175.613 176.519 0.089 0.000 1.351 40 W CA 0.128 57.486 57.345 0.023 0.000 1.273 40 W CB 0.300 29.735 29.460 -0.042 0.000 1.214 40 W HN 0.284 nan 8.180 nan 0.000 0.563 41 L N 8.044 129.278 121.223 0.018 0.000 2.376 41 L HA 0.406 4.747 4.340 0.002 0.000 0.275 41 L C -0.616 176.198 176.870 -0.093 0.000 0.987 41 L CA -0.608 54.216 54.840 -0.025 0.000 0.828 41 L CB 1.163 43.257 42.059 0.058 0.000 1.249 41 L HN 0.854 nan 8.230 nan 0.000 0.409 42 H N 0.762 119.591 119.070 -0.402 0.000 2.948 42 H HA 0.514 5.071 4.556 0.002 0.000 0.315 42 H C -1.257 173.939 175.328 -0.220 0.000 1.360 42 H CA -0.995 54.849 56.048 -0.340 0.000 1.125 42 H CB 1.228 30.601 29.762 -0.649 0.000 1.844 42 H HN 0.463 nan 8.280 nan 0.000 0.529 43 D N -0.162 120.087 120.400 -0.252 0.000 2.358 43 D HA 0.012 4.653 4.640 0.002 0.000 0.287 43 D C 0.632 176.680 176.300 -0.421 0.000 1.181 43 D CA 0.124 53.947 54.000 -0.295 0.000 1.103 43 D CB -0.281 40.449 40.800 -0.117 0.000 1.168 43 D HN 0.737 nan 8.370 nan 0.000 0.552 44 D N -2.243 118.024 120.400 -0.221 0.000 2.349 44 D HA 0.029 4.670 4.640 0.002 0.000 0.214 44 D C 0.182 176.439 176.300 -0.072 0.000 1.063 44 D CA 0.003 53.905 54.000 -0.163 0.000 0.847 44 D CB -0.484 40.250 40.800 -0.111 0.000 0.933 44 D HN 0.139 nan 8.370 nan 0.000 0.513 45 N N -0.460 118.214 118.700 -0.044 0.000 2.184 45 N HA 0.212 4.953 4.740 0.002 0.000 0.206 45 N C 0.291 175.845 175.510 0.074 0.000 1.151 45 N CA -0.024 53.035 53.050 0.016 0.000 0.878 45 N CB 0.288 38.783 38.487 0.014 0.000 1.014 45 N HN -0.084 nan 8.380 nan 0.000 0.512 46 M N -0.444 119.215 119.600 0.098 0.000 2.970 46 M HA -0.238 4.243 4.480 0.002 0.000 0.202 46 M C -0.014 176.449 176.300 0.272 0.000 0.601 46 M CA 0.551 56.029 55.300 0.297 0.000 0.767 46 M CB -1.227 31.573 32.600 0.333 0.000 2.747 46 M HN 0.294 nan 8.290 nan 0.000 0.312 47 Q N 1.264 121.159 119.800 0.159 0.000 2.361 47 Q HA 0.149 4.490 4.340 0.002 0.000 0.276 47 Q C 0.170 176.273 176.000 0.172 0.000 1.022 47 Q CA 0.129 56.020 55.803 0.146 0.000 0.898 47 Q CB 0.628 29.419 28.738 0.087 0.000 1.246 47 Q HN 0.419 nan 8.270 nan 0.000 0.410 48 N N 1.530 120.350 118.700 0.200 0.000 2.231 48 N HA -0.015 4.726 4.740 0.002 0.000 0.223 48 N C -0.164 175.417 175.510 0.117 0.000 1.329 48 N CA 0.089 53.263 53.050 0.207 0.000 0.889 48 N CB 0.386 38.997 38.487 0.206 0.000 1.125 48 N HN 0.624 nan 8.380 nan 0.000 0.447 49 c N -1.723 116.934 118.600 0.095 0.000 3.730 49 c HA 0.276 4.847 4.570 0.002 0.000 0.397 49 c C -0.309 173.765 174.090 -0.026 0.000 1.468 49 c CA -0.424 55.963 56.329 0.096 0.000 1.931 49 c CB -0.961 41.647 42.510 0.164 0.000 2.773 49 c HN 0.651 nan 8.230 nan 0.000 0.692 50 Y N 1.629 121.788 120.300 -0.235 0.000 2.338 50 Y HA 0.570 5.121 4.550 0.002 0.000 0.333 50 Y C -1.141 174.664 175.900 -0.157 0.000 0.968 50 Y CA -0.220 57.635 58.100 -0.408 0.000 1.123 50 Y CB 0.553 38.623 38.460 -0.650 0.000 1.165 50 Y HN 0.101 nan 8.280 nan 0.000 0.452 51 D N 3.538 123.762 120.400 -0.293 0.000 2.780 51 D HA 0.442 5.083 4.640 0.002 0.000 0.242 51 D C 0.590 176.787 176.300 -0.172 0.000 1.135 51 D CA 0.969 54.912 54.000 -0.094 0.000 0.859 51 D CB 2.162 42.930 40.800 -0.053 0.000 1.530 51 D HN 0.903 nan 8.370 nan 0.000 0.493 52 G N 3.885 112.700 108.800 0.025 0.000 2.774 52 G HA2 -0.370 3.591 3.960 0.002 0.000 0.342 52 G HA3 -0.370 3.591 3.960 0.002 0.000 0.342 52 G C 0.438 175.433 174.900 0.157 0.000 1.185 52 G CA 1.130 46.268 45.100 0.064 0.000 0.956 52 G HN 0.655 nan 8.290 nan 0.000 0.561 53 N N 0.340 119.053 118.700 0.022 0.000 2.451 53 N HA 0.421 5.163 4.740 0.002 0.000 0.271 53 N C -0.168 175.312 175.510 -0.049 0.000 1.410 53 N CA 0.213 53.361 53.050 0.163 0.000 0.884 53 N CB 0.975 39.618 38.487 0.260 0.000 1.332 53 N HN 0.750 nan 8.380 nan 0.000 0.498 54 Q N 0.056 119.519 119.800 -0.562 0.000 2.305 54 Q HA 0.378 4.719 4.340 0.002 0.000 0.271 54 Q C -1.214 174.339 176.000 -0.746 0.000 1.046 54 Q CA -0.772 54.784 55.803 -0.413 0.000 0.798 54 Q CB 1.848 30.512 28.738 -0.124 0.000 1.286 54 Q HN 0.220 nan 8.270 nan 0.000 0.435 55 W N 1.527 122.421 121.300 -0.677 0.000 2.124 55 W HA 0.080 4.741 4.660 0.002 0.000 0.356 55 W C 0.991 177.354 176.519 -0.261 0.000 1.302 55 W CA 0.162 57.227 57.345 -0.467 0.000 1.293 55 W CB 0.262 29.511 29.460 -0.353 0.000 1.199 55 W HN 0.517 nan 8.180 nan 0.000 0.606 56 T N -1.114 113.486 114.554 0.077 0.000 2.849 56 T HA 0.217 4.568 4.350 0.002 0.000 0.276 56 T C 0.493 175.233 174.700 0.067 0.000 0.971 56 T CA -0.828 61.299 62.100 0.045 0.000 0.949 56 T CB 0.614 69.508 68.868 0.043 0.000 1.093 56 T HN 0.285 nan 8.240 nan 0.000 0.545 57 N N -0.077 118.648 118.700 0.041 0.000 2.383 57 N HA 0.247 4.988 4.740 0.002 0.000 0.192 57 N C 1.439 176.970 175.510 0.035 0.000 1.141 57 N CA 0.278 53.347 53.050 0.031 0.000 0.851 57 N CB -0.323 38.176 38.487 0.020 0.000 0.976 57 N HN 0.755 nan 8.380 nan 0.000 0.465 58 A N -1.218 121.632 122.820 0.050 0.000 2.239 58 A HA 0.099 4.420 4.320 0.002 0.000 0.209 58 A C 1.157 178.778 177.584 0.062 0.000 1.171 58 A CA 0.245 52.314 52.037 0.052 0.000 0.768 58 A CB -0.209 18.828 19.000 0.061 0.000 0.790 58 A HN 0.345 nan 8.150 nan 0.000 0.478 59 c N -4.526 114.116 118.600 0.070 0.000 3.680 59 c HA 0.836 5.408 4.570 0.002 0.000 0.341 59 c C 1.649 175.746 174.090 0.011 0.000 3.788 59 c CA 0.663 57.033 56.329 0.068 0.000 1.552 59 c CB 1.387 43.987 42.510 0.151 0.000 4.276 59 c HN 0.503 nan 8.230 nan 0.000 0.531 60 S N -1.657 114.019 115.700 -0.039 0.000 5.309 60 S HA 0.089 4.560 4.470 0.002 0.000 0.106 60 S C -0.012 174.514 174.600 -0.123 0.000 1.057 60 S CA 0.937 59.095 58.200 -0.069 0.000 1.384 60 S CB -0.725 62.453 63.200 -0.037 0.000 1.547 60 S HN 1.046 nan 8.310 nan 0.000 0.431 61 T N -0.089 114.394 114.554 -0.118 0.000 2.773 61 T HA 0.847 5.198 4.350 0.002 0.000 0.278 61 T C 1.280 175.886 174.700 -0.158 0.000 1.011 61 T CA 0.015 62.037 62.100 -0.129 0.000 1.014 61 T CB 0.892 69.722 68.868 -0.063 0.000 1.293 61 T HN 0.554 nan 8.240 nan 0.000 0.554 62 A N 0.321 123.077 122.820 -0.108 0.000 1.948 62 A HA -0.029 4.292 4.320 0.002 0.000 0.220 62 A C 2.216 179.794 177.584 -0.010 0.000 1.177 62 A CA 2.494 54.494 52.037 -0.062 0.000 0.636 62 A CB -1.615 17.409 19.000 0.040 0.000 0.815 62 A HN 0.829 nan 8.150 nan 0.000 0.449 63 T N -0.318 114.235 114.554 -0.002 0.000 2.898 63 T HA -0.059 4.292 4.350 0.002 0.000 0.241 63 T C 1.817 176.534 174.700 0.029 0.000 1.024 63 T CA 1.033 63.144 62.100 0.020 0.000 1.174 63 T CB -0.382 68.491 68.868 0.009 0.000 0.873 63 T HN 0.778 nan 8.240 nan 0.000 0.422 64 D N 1.315 121.722 120.400 0.010 0.000 2.149 64 D HA -0.121 4.521 4.640 0.002 0.000 0.198 64 D C 2.194 178.519 176.300 0.042 0.000 0.990 64 D CA 0.978 54.987 54.000 0.015 0.000 0.839 64 D CB -1.181 39.619 40.800 0.001 0.000 0.948 64 D HN 0.367 nan 8.370 nan 0.000 0.460 65 c N 1.033 119.667 118.600 0.056 0.000 2.401 65 c HA -0.032 4.539 4.570 0.002 0.000 0.276 65 c C 3.188 177.421 174.090 0.239 0.000 1.233 65 c CA 1.459 57.877 56.329 0.148 0.000 1.753 65 c CB -1.316 41.250 42.510 0.093 0.000 2.029 65 c HN 0.564 nan 8.230 nan 0.000 0.478 66 A N -0.080 122.878 122.820 0.231 0.000 1.972 66 A HA -0.192 4.129 4.320 0.002 0.000 0.219 66 A C 1.916 179.512 177.584 0.021 0.000 1.169 66 A CA 1.897 54.025 52.037 0.151 0.000 0.635 66 A CB -0.450 18.624 19.000 0.124 0.000 0.810 66 A HN 0.700 nan 8.150 nan 0.000 0.446 67 E N -0.233 119.981 120.200 0.023 0.000 2.006 67 E HA -0.166 4.186 4.350 0.002 0.000 0.192 67 E C 2.148 178.730 176.600 -0.029 0.000 0.993 67 E CA 1.505 57.897 56.400 -0.014 0.000 0.808 67 E CB -0.134 29.560 29.700 -0.009 0.000 0.764 67 E HN 0.648 nan 8.360 nan 0.000 0.449 68 K N 0.398 120.792 120.400 -0.010 0.000 2.296 68 K HA 0.011 4.332 4.320 0.002 0.000 0.200 68 K C -0.124 176.443 176.600 -0.056 0.000 1.048 68 K CA 0.457 56.725 56.287 -0.030 0.000 0.966 68 K CB 0.137 32.631 32.500 -0.009 0.000 0.754 68 K HN 0.129 nan 8.250 nan 0.000 0.466 69 c N 2.091 120.681 118.600 -0.016 0.000 2.358 69 c HA 0.629 5.201 4.570 0.002 0.000 0.354 69 c C 0.148 174.164 174.090 -0.125 0.000 1.183 69 c CA -1.047 55.252 56.329 -0.050 0.000 2.150 69 c CB 1.008 43.585 42.510 0.112 0.000 2.361 69 c HN 0.561 nan 8.230 nan 0.000 0.535 70 M N 3.145 122.628 119.600 -0.195 0.000 2.326 70 M HA 0.659 5.141 4.480 0.002 0.000 0.292 70 M C -0.770 175.475 176.300 -0.091 0.000 1.081 70 M CA -0.445 54.743 55.300 -0.185 0.000 0.919 70 M CB 1.474 33.943 32.600 -0.219 0.000 1.634 70 M HN 0.775 nan 8.290 nan 0.000 0.451 71 I N -0.303 120.228 120.570 -0.065 0.000 2.612 71 I HA 0.567 4.738 4.170 0.002 0.000 0.295 71 I C -0.540 175.711 176.117 0.223 0.000 1.011 71 I CA -0.266 61.078 61.300 0.073 0.000 1.326 71 I CB 1.199 39.255 38.000 0.093 0.000 1.427 71 I HN 0.750 nan 8.210 nan 0.000 0.537 72 E N 2.972 123.340 120.200 0.280 0.000 2.316 72 E HA 0.458 4.809 4.350 0.002 0.000 0.258 72 E C -0.144 176.586 176.600 0.216 0.000 0.952 72 E CA -0.794 55.794 56.400 0.314 0.000 0.818 72 E CB 1.858 31.749 29.700 0.319 0.000 1.260 72 E HN 0.890 nan 8.360 nan 0.000 0.416 73 G N -0.378 108.469 108.800 0.077 0.000 2.667 73 G HA2 0.297 4.258 3.960 0.002 0.000 0.250 73 G HA3 0.297 4.258 3.960 0.002 0.000 0.250 73 G C 0.254 175.143 174.900 -0.019 0.000 1.212 73 G CA 0.279 45.327 45.100 -0.087 0.000 0.874 73 G HN 0.407 nan 8.290 nan 0.000 0.561 74 A N -0.132 122.598 122.820 -0.149 0.000 2.415 74 A HA 0.583 4.904 4.320 0.002 0.000 0.248 74 A C 1.601 179.058 177.584 -0.211 0.000 1.299 74 A CA 1.051 52.988 52.037 -0.167 0.000 0.899 74 A CB -1.057 17.667 19.000 -0.460 0.000 0.997 74 A HN 2.437 nan 8.150 nan 0.000 0.506 75 G N 0.132 108.840 108.800 -0.153 0.000 2.598 75 G HA2 -0.296 3.665 3.960 0.002 0.000 0.269 75 G HA3 -0.296 3.665 3.960 0.002 0.000 0.269 75 G C -0.085 174.718 174.900 -0.161 0.000 1.289 75 G CA 0.013 45.036 45.100 -0.128 0.000 0.926 75 G HN 0.595 nan 8.290 nan 0.000 0.567 76 D N -0.608 119.733 120.400 -0.097 0.000 2.749 76 D HA -0.072 4.569 4.640 0.002 0.000 0.222 76 D C 0.837 177.097 176.300 -0.066 0.000 1.131 76 D CA 0.891 54.862 54.000 -0.049 0.000 0.845 76 D CB 0.089 40.858 40.800 -0.052 0.000 1.196 76 D HN 0.425 nan 8.370 nan 0.000 0.503 77 Y N 2.138 122.481 120.300 0.072 0.000 2.449 77 Y HA 0.102 4.653 4.550 0.002 0.000 0.254 77 Y C 1.737 177.699 175.900 0.105 0.000 1.140 77 Y CA -0.286 57.901 58.100 0.144 0.000 1.272 77 Y CB 0.633 39.208 38.460 0.191 0.000 1.114 77 Y HN 0.384 nan 8.280 nan 0.000 0.525 78 L N -1.672 119.651 121.223 0.167 0.000 2.362 78 L HA 0.269 4.610 4.340 0.002 0.000 0.204 78 L C 2.316 179.204 176.870 0.029 0.000 1.060 78 L CA 1.133 56.038 54.840 0.109 0.000 0.827 78 L CB -0.330 41.777 42.059 0.080 0.000 1.027 78 L HN 0.083 nan 8.230 nan 0.000 0.474 79 G N -1.508 107.278 108.800 -0.025 0.000 2.534 79 G HA2 -0.124 3.837 3.960 0.002 0.000 0.217 79 G HA3 -0.124 3.837 3.960 0.002 0.000 0.217 79 G C 1.198 175.951 174.900 -0.245 0.000 1.128 79 G CA 1.212 46.268 45.100 -0.072 0.000 0.784 79 G HN 0.399 nan 8.290 nan 0.000 0.542 80 T N -0.954 113.360 114.554 -0.399 0.000 3.046 80 T HA 0.126 4.478 4.350 0.002 0.000 0.242 80 T C 0.947 175.123 174.700 -0.872 0.000 1.018 80 T CA 0.444 61.959 62.100 -0.975 0.000 1.131 80 T CB 0.094 68.234 68.868 -1.214 0.000 0.904 80 T HN 0.251 nan 8.240 nan 0.000 0.459 81 Y N 0.575 120.893 120.300 0.029 0.000 2.719 81 Y HA 0.510 5.062 4.550 0.002 0.000 0.251 81 Y C 1.490 177.505 175.900 0.191 0.000 1.159 81 Y CA -1.296 56.893 58.100 0.148 0.000 1.166 81 Y CB 0.032 38.605 38.460 0.188 0.000 1.219 81 Y HN 0.281 nan 8.280 nan 0.000 0.551 82 G N 1.098 110.031 108.800 0.222 0.000 2.337 82 G HA2 -0.217 3.744 3.960 0.002 0.000 0.290 82 G HA3 -0.217 3.744 3.960 0.002 0.000 0.290 82 G C 0.343 175.363 174.900 0.201 0.000 1.003 82 G CA 0.370 45.583 45.100 0.188 0.000 0.825 82 G HN 0.679 nan 8.290 nan 0.000 0.509 83 A N 0.001 122.978 122.820 0.261 0.000 2.309 83 A HA 0.730 5.051 4.320 0.002 0.000 0.290 83 A C 0.546 178.156 177.584 0.044 0.000 1.206 83 A CA 0.468 52.593 52.037 0.148 0.000 0.850 83 A CB 0.765 19.911 19.000 0.243 0.000 1.118 83 A HN 1.078 nan 8.150 nan 0.000 0.523 84 S N 1.930 117.607 115.700 -0.038 0.000 2.530 84 S HA 0.573 5.044 4.470 0.002 0.000 0.322 84 S C -0.221 174.331 174.600 -0.080 0.000 1.085 84 S CA -0.498 57.683 58.200 -0.032 0.000 1.096 84 S CB 1.478 64.671 63.200 -0.011 0.000 0.988 84 S HN 0.665 nan 8.310 nan 0.000 0.466 85 T N 2.378 116.893 114.554 -0.064 0.000 2.829 85 T HA 0.716 5.067 4.350 0.002 0.000 0.280 85 T C -0.737 173.947 174.700 -0.025 0.000 0.999 85 T CA -0.440 61.620 62.100 -0.067 0.000 0.983 85 T CB 1.339 70.155 68.868 -0.086 0.000 0.968 85 T HN 0.654 nan 8.240 nan 0.000 0.446 86 S N 2.652 118.341 115.700 -0.017 0.000 2.652 86 S HA 0.577 5.048 4.470 0.002 0.000 0.273 86 S C 0.740 175.345 174.600 0.007 0.000 1.172 86 S CA 0.396 58.595 58.200 -0.002 0.000 1.009 86 S CB 0.523 63.721 63.200 -0.003 0.000 1.094 86 S HN 1.290 nan 8.310 nan 0.000 0.471 87 G N 5.682 114.491 108.800 0.014 0.000 2.698 87 G HA2 -0.440 3.522 3.960 0.002 0.000 0.337 87 G HA3 -0.440 3.522 3.960 0.002 0.000 0.337 87 G C 0.717 175.639 174.900 0.037 0.000 1.196 87 G CA 1.451 46.565 45.100 0.023 0.000 0.965 87 G HN 1.109 nan 8.290 nan 0.000 0.550 88 D N 1.492 121.917 120.400 0.042 0.000 2.213 88 D HA 0.428 5.069 4.640 0.002 0.000 0.205 88 D C 1.497 177.832 176.300 0.058 0.000 0.961 88 D CA 1.196 55.237 54.000 0.068 0.000 0.853 88 D CB -0.789 40.057 40.800 0.077 0.000 0.967 88 D HN 1.141 nan 8.370 nan 0.000 0.496 89 A N 0.710 123.549 122.820 0.032 0.000 2.409 89 A HA 0.446 4.767 4.320 0.002 0.000 0.262 89 A C -0.515 177.067 177.584 -0.002 0.000 1.113 89 A CA -0.477 51.571 52.037 0.018 0.000 0.790 89 A CB 0.260 19.258 19.000 -0.004 0.000 1.046 89 A HN 0.279 nan 8.150 nan 0.000 0.496 90 L N 3.183 124.411 121.223 0.008 0.000 2.316 90 L HA 0.623 4.964 4.340 0.002 0.000 0.280 90 L C -0.299 176.559 176.870 -0.018 0.000 1.006 90 L CA 0.316 55.145 54.840 -0.017 0.000 0.836 90 L CB 1.539 43.613 42.059 0.025 0.000 1.221 90 L HN 0.614 nan 8.230 nan 0.000 0.418 91 T N 5.941 120.448 114.554 -0.079 0.000 2.856 91 T HA 0.683 5.034 4.350 0.002 0.000 0.283 91 T C -0.479 174.193 174.700 -0.048 0.000 1.008 91 T CA -0.482 61.563 62.100 -0.092 0.000 0.997 91 T CB 1.492 70.316 68.868 -0.073 0.000 0.992 91 T HN 0.457 nan 8.240 nan 0.000 0.454 92 L N 2.421 123.634 121.223 -0.016 0.000 2.385 92 L HA 0.532 4.874 4.340 0.002 0.000 0.273 92 L C -0.130 176.813 176.870 0.122 0.000 0.990 92 L CA -0.959 53.942 54.840 0.102 0.000 0.821 92 L CB 2.175 44.369 42.059 0.225 0.000 1.279 92 L HN 0.416 nan 8.230 nan 0.000 0.412 93 K N 1.878 122.386 120.400 0.180 0.000 2.240 93 K HA 0.201 4.523 4.320 0.002 0.000 0.271 93 K C 0.380 177.168 176.600 0.312 0.000 1.018 93 K CA -0.576 55.834 56.287 0.205 0.000 0.874 93 K CB 1.656 34.260 32.500 0.173 0.000 1.098 93 K HN 0.345 nan 8.250 nan 0.000 0.458 94 F N 3.211 123.247 119.950 0.143 0.000 2.025 94 F HA -0.153 4.375 4.527 0.002 0.000 0.297 94 F C 0.700 176.623 175.800 0.206 0.000 1.132 94 F CA 1.369 59.474 58.000 0.175 0.000 1.191 94 F CB 0.224 39.312 39.000 0.147 0.000 0.963 94 F HN 0.142 nan 8.300 nan 0.000 0.481 95 V N 2.055 122.015 119.914 0.076 0.000 2.259 95 V HA 0.198 4.319 4.120 0.002 0.000 0.267 95 V C -0.021 176.111 176.094 0.064 0.000 1.051 95 V CA -0.370 61.882 62.300 -0.081 0.000 0.830 95 V CB 0.341 32.096 31.823 -0.114 0.000 1.080 95 V HN 0.163 nan 8.190 nan 0.000 0.467 96 T N 6.326 120.950 114.554 0.117 0.000 2.771 96 T HA 0.355 4.706 4.350 0.002 0.000 0.291 96 T C 0.000 174.783 174.700 0.138 0.000 0.954 96 T CA -0.408 61.772 62.100 0.134 0.000 1.045 96 T CB 0.247 69.205 68.868 0.151 0.000 0.917 96 T HN 0.649 nan 8.240 nan 0.000 0.484 97 K N 5.161 125.622 120.400 0.102 0.000 2.235 97 K HA 0.482 4.803 4.320 0.002 0.000 0.266 97 K C -0.386 176.270 176.600 0.093 0.000 0.980 97 K CA -1.064 55.263 56.287 0.067 0.000 0.849 97 K CB 1.283 33.790 32.500 0.012 0.000 1.098 97 K HN 0.748 nan 8.250 nan 0.000 0.445 98 H N 0.360 119.391 119.070 -0.066 0.000 2.961 98 H HA 0.126 4.683 4.556 0.002 0.000 0.371 98 H C 0.180 175.398 175.328 -0.182 0.000 1.190 98 H CA -0.766 55.215 56.048 -0.113 0.000 1.138 98 H CB 1.657 31.359 29.762 -0.101 0.000 1.816 98 H HN 0.839 nan 8.280 nan 0.000 0.551 99 E N 1.385 121.397 120.200 -0.314 0.000 2.208 99 E HA -0.260 4.091 4.350 0.002 0.000 0.202 99 E C 0.084 176.312 176.600 -0.619 0.000 1.014 99 E CA 2.286 58.361 56.400 -0.541 0.000 0.819 99 E CB -0.055 29.170 29.700 -0.792 0.000 0.735 99 E HN 0.686 nan 8.360 nan 0.000 0.469 100 Y N -1.392 118.731 120.300 -0.294 0.000 2.507 100 Y HA 0.401 4.952 4.550 0.002 0.000 0.263 100 Y C 1.160 176.773 175.900 -0.479 0.000 1.093 100 Y CA -0.152 57.769 58.100 -0.297 0.000 1.285 100 Y CB 1.090 39.467 38.460 -0.139 0.000 1.115 100 Y HN 0.107 nan 8.280 nan 0.000 0.533 101 G N -0.906 107.322 108.800 -0.953 0.000 2.619 101 G HA2 0.504 4.465 3.960 0.002 0.000 0.305 101 G HA3 0.504 4.465 3.960 0.002 0.000 0.305 101 G C -1.456 173.192 174.900 -0.420 0.000 1.330 101 G CA -0.718 44.068 45.100 -0.524 0.000 0.789 101 G HN -0.243 nan 8.290 nan 0.000 0.487 102 T N 0.665 115.197 114.554 -0.038 0.000 3.050 102 T HA 0.438 4.789 4.350 0.002 0.000 0.310 102 T C -0.661 174.134 174.700 0.159 0.000 0.978 102 T CA -0.515 61.624 62.100 0.066 0.000 1.013 102 T CB 1.114 69.986 68.868 0.007 0.000 1.000 102 T HN 0.660 nan 8.240 nan 0.000 0.447 103 N N 2.079 120.925 118.700 0.244 0.000 2.443 103 N HA 0.621 5.362 4.740 0.002 0.000 0.295 103 N C -1.144 174.503 175.510 0.228 0.000 1.076 103 N CA -0.450 52.788 53.050 0.313 0.000 0.919 103 N CB 1.084 39.902 38.487 0.552 0.000 1.176 103 N HN 0.274 nan 8.380 nan 0.000 0.487 104 V N 2.263 122.316 119.914 0.232 0.000 2.483 104 V HA 0.835 4.956 4.120 0.002 0.000 0.297 104 V C 0.327 176.650 176.094 0.382 0.000 1.027 104 V CA -0.003 62.378 62.300 0.134 0.000 0.855 104 V CB 0.537 32.316 31.823 -0.073 0.000 0.995 104 V HN 1.060 nan 8.190 nan 0.000 0.424 105 G N 4.095 113.177 108.800 0.469 0.000 2.692 105 G HA2 0.266 4.228 3.960 0.002 0.000 0.686 105 G HA3 0.266 4.228 3.960 0.002 0.000 0.686 105 G C -0.473 174.720 174.900 0.488 0.000 1.243 105 G CA -0.144 45.314 45.100 0.596 0.000 0.782 105 G HN 1.874 nan 8.290 nan 0.000 0.625 106 S N -0.487 115.359 115.700 0.244 0.000 2.550 106 S HA 0.888 5.359 4.470 0.002 0.000 0.270 106 S C -0.689 173.693 174.600 -0.363 0.000 1.145 106 S CA 0.022 58.025 58.200 -0.328 0.000 0.852 106 S CB 2.255 65.438 63.200 -0.027 0.000 1.119 106 S HN 2.221 nan 8.310 nan 0.000 0.465 107 R N 1.181 121.092 120.500 -0.981 0.000 2.510 107 R HA 0.713 5.054 4.340 0.002 0.000 0.294 107 R C -2.037 173.671 176.300 -0.987 0.000 1.056 107 R CA -0.615 55.093 56.100 -0.655 0.000 0.918 107 R CB 0.422 30.398 30.300 -0.540 0.000 1.187 107 R HN 0.456 nan 8.270 nan 0.000 0.437 108 F N 2.045 121.555 119.950 -0.733 0.000 2.518 108 F HA 0.564 5.092 4.527 0.002 0.000 0.338 108 F C -0.492 174.676 175.800 -1.054 0.000 1.065 108 F CA -0.801 56.705 58.000 -0.823 0.000 1.012 108 F CB 1.354 40.073 39.000 -0.469 0.000 1.297 108 F HN 0.343 nan 8.300 nan 0.000 0.489 109 Y N 1.325 121.596 120.300 -0.048 0.000 2.373 109 Y HA 0.455 5.006 4.550 0.002 0.000 0.336 109 Y C -0.470 175.379 175.900 -0.085 0.000 0.979 109 Y CA -1.495 56.503 58.100 -0.170 0.000 1.080 109 Y CB 1.108 39.354 38.460 -0.356 0.000 1.190 109 Y HN 0.352 nan 8.280 nan 0.000 0.446 110 L N 4.143 125.373 121.223 0.012 0.000 2.490 110 L HA 0.259 4.601 4.340 0.002 0.000 0.274 110 L C -0.571 176.336 176.870 0.062 0.000 1.201 110 L CA 0.484 55.321 54.840 -0.005 0.000 0.869 110 L CB 0.113 42.119 42.059 -0.089 0.000 1.123 110 L HN 0.701 nan 8.230 nan 0.000 0.484 111 M N 3.613 123.258 119.600 0.075 0.000 2.811 111 M HA 0.354 4.835 4.480 0.002 0.000 0.303 111 M C -0.449 175.904 176.300 0.088 0.000 1.227 111 M CA -0.807 54.561 55.300 0.113 0.000 0.874 111 M CB 1.686 34.322 32.600 0.059 0.000 1.681 111 M HN 0.628 nan 8.290 nan 0.000 0.500 112 N N 0.745 119.491 118.700 0.075 0.000 2.690 112 N HA 0.398 5.139 4.740 0.002 0.000 0.255 112 N C -0.742 174.800 175.510 0.054 0.000 1.195 112 N CA 0.539 53.630 53.050 0.069 0.000 0.790 112 N CB 0.835 39.341 38.487 0.032 0.000 1.216 112 N HN 0.904 nan 8.380 nan 0.000 0.528 113 G N 3.316 112.165 108.800 0.081 0.000 2.856 113 G HA2 -0.191 3.770 3.960 0.002 0.000 0.674 113 G HA3 -0.191 3.770 3.960 0.002 0.000 0.674 113 G C -1.950 173.017 174.900 0.111 0.000 1.519 113 G CA -0.537 44.615 45.100 0.087 0.000 0.940 113 G HN 0.370 nan 8.290 nan 0.000 0.564 114 P HA 0.096 nan 4.420 nan 0.000 0.242 114 P C 0.484 177.915 177.300 0.218 0.000 1.197 114 P CA 1.267 64.571 63.100 0.339 0.000 0.765 114 P CB 0.306 32.157 31.700 0.253 0.000 0.936 115 D N -0.449 119.994 120.400 0.072 0.000 2.454 115 D HA 0.067 4.708 4.640 0.002 0.000 0.214 115 D C 0.936 177.162 176.300 -0.124 0.000 1.088 115 D CA 0.535 54.535 54.000 -0.000 0.000 0.855 115 D CB 1.061 41.862 40.800 0.001 0.000 1.025 115 D HN 0.412 nan 8.370 nan 0.000 0.502 116 K N -0.396 119.925 120.400 -0.133 0.000 2.469 116 K HA 0.347 4.668 4.320 0.002 0.000 0.268 116 K C -1.258 175.230 176.600 -0.186 0.000 1.027 116 K CA -0.796 55.341 56.287 -0.249 0.000 0.893 116 K CB 1.206 33.626 32.500 -0.134 0.000 1.460 116 K HN -0.326 nan 8.250 nan 0.000 0.449 117 Y N 0.785 121.056 120.300 -0.048 0.000 2.299 117 Y HA 0.167 4.719 4.550 0.002 0.000 0.326 117 Y C 0.414 176.251 175.900 -0.106 0.000 1.164 117 Y CA -0.561 57.497 58.100 -0.070 0.000 1.234 117 Y CB 1.201 39.606 38.460 -0.092 0.000 1.219 117 Y HN 0.593 nan 8.280 nan 0.000 0.497 118 Q N 3.351 123.167 119.800 0.027 0.000 2.359 118 Q HA 0.168 4.509 4.340 0.002 0.000 0.249 118 Q C -0.886 174.872 176.000 -0.402 0.000 1.181 118 Q CA 0.027 55.708 55.803 -0.204 0.000 0.897 118 Q CB -0.053 28.484 28.738 -0.336 0.000 1.424 118 Q HN 0.396 nan 8.270 nan 0.000 0.478 119 M N 3.492 122.919 119.600 -0.289 0.000 2.233 119 M HA 0.241 4.723 4.480 0.002 0.000 0.350 119 M C -0.544 175.484 176.300 -0.454 0.000 1.176 119 M CA 0.272 55.429 55.300 -0.238 0.000 1.150 119 M CB 0.070 32.610 32.600 -0.100 0.000 1.530 119 M HN 0.441 nan 8.290 nan 0.000 0.459 120 F N 1.818 121.732 119.950 -0.060 0.000 2.495 120 F HA 0.371 4.899 4.527 0.002 0.000 0.327 120 F C 0.636 176.301 175.800 -0.225 0.000 1.103 120 F CA -0.807 57.092 58.000 -0.169 0.000 0.949 120 F CB 1.390 40.336 39.000 -0.091 0.000 1.142 120 F HN 0.509 nan 8.300 nan 0.000 0.457 121 N N 3.815 122.482 118.700 -0.056 0.000 2.518 121 N HA 0.214 4.955 4.740 0.002 0.000 0.283 121 N C -0.108 175.349 175.510 -0.087 0.000 1.119 121 N CA -0.380 52.628 53.050 -0.071 0.000 0.983 121 N CB 2.117 40.576 38.487 -0.046 0.000 1.139 121 N HN 0.422 nan 8.380 nan 0.000 0.465 122 L N 1.047 122.232 121.223 -0.064 0.000 2.515 122 L HA 0.254 4.595 4.340 0.002 0.000 0.202 122 L C 0.834 177.833 176.870 0.214 0.000 1.056 122 L CA 0.525 55.371 54.840 0.009 0.000 0.847 122 L CB -0.950 40.898 42.059 -0.352 0.000 1.131 122 L HN 0.573 nan 8.230 nan 0.000 0.484 123 M N 0.863 120.534 119.600 0.120 0.000 2.427 123 M HA 0.391 4.873 4.480 0.002 0.000 0.345 123 M C 0.920 177.322 176.300 0.170 0.000 1.653 123 M CA 1.072 56.471 55.300 0.165 0.000 1.138 123 M CB -0.204 32.458 32.600 0.102 0.000 1.995 123 M HN 0.409 nan 8.290 nan 0.000 0.459 124 G N 3.070 111.998 108.800 0.214 0.000 2.163 124 G HA2 -0.244 3.717 3.960 0.002 0.000 0.213 124 G HA3 -0.244 3.717 3.960 0.002 0.000 0.213 124 G C -0.320 174.711 174.900 0.217 0.000 0.991 124 G CA 0.162 45.372 45.100 0.182 0.000 0.653 124 G HN 0.759 nan 8.290 nan 0.000 0.518 125 N N -0.138 118.753 118.700 0.317 0.000 2.653 125 N HA 0.685 5.426 4.740 0.002 0.000 0.294 125 N C -0.712 174.987 175.510 0.315 0.000 1.305 125 N CA -0.710 52.582 53.050 0.403 0.000 0.827 125 N CB 1.195 40.009 38.487 0.545 0.000 1.415 125 N HN 0.508 nan 8.380 nan 0.000 0.546 126 E N 0.046 120.411 120.200 0.275 0.000 2.343 126 E HA 0.490 4.842 4.350 0.002 0.000 0.278 126 E C -1.812 174.416 176.600 -0.620 0.000 0.910 126 E CA -0.874 55.388 56.400 -0.231 0.000 0.757 126 E CB 1.733 31.376 29.700 -0.096 0.000 1.218 126 E HN 0.277 nan 8.360 nan 0.000 0.435 127 L N 1.944 122.705 121.223 -0.770 0.000 2.344 127 L HA 0.850 5.191 4.340 0.002 0.000 0.272 127 L C -1.172 175.450 176.870 -0.412 0.000 1.035 127 L CA -0.422 53.902 54.840 -0.860 0.000 0.807 127 L CB 1.657 43.417 42.059 -0.500 0.000 1.237 127 L HN 0.839 nan 8.230 nan 0.000 0.442 128 A N 3.682 126.362 122.820 -0.233 0.000 2.393 128 A HA 0.831 5.152 4.320 0.002 0.000 0.306 128 A C -1.373 176.245 177.584 0.056 0.000 1.050 128 A CA -0.387 51.593 52.037 -0.095 0.000 0.724 128 A CB 0.945 20.043 19.000 0.164 0.000 1.248 128 A HN 0.768 nan 8.150 nan 0.000 0.424 129 F N -0.508 119.359 119.950 -0.137 0.000 2.686 129 F HA 0.704 5.232 4.527 0.002 0.000 0.311 129 F C -1.374 174.330 175.800 -0.160 0.000 1.128 129 F CA -1.079 56.856 58.000 -0.108 0.000 0.946 129 F CB 1.293 40.213 39.000 -0.134 0.000 1.336 129 F HN 0.335 nan 8.300 nan 0.000 0.457 130 D N 2.045 122.479 120.400 0.058 0.000 2.349 130 D HA 0.432 5.073 4.640 0.002 0.000 0.232 130 D C -1.222 175.037 176.300 -0.068 0.000 1.071 130 D CA -0.073 53.866 54.000 -0.102 0.000 0.832 130 D CB 2.413 43.194 40.800 -0.032 0.000 1.086 130 D HN 0.540 nan 8.370 nan 0.000 0.504 131 V N 2.385 122.074 119.914 -0.376 0.000 2.555 131 V HA 0.306 4.427 4.120 0.002 0.000 0.302 131 V C -1.181 174.578 176.094 -0.560 0.000 1.038 131 V CA -0.680 61.396 62.300 -0.373 0.000 0.887 131 V CB 2.292 33.968 31.823 -0.244 0.000 0.991 131 V HN 0.399 nan 8.190 nan 0.000 0.434 132 D N 5.057 125.232 120.400 -0.375 0.000 2.460 132 D HA 0.315 4.957 4.640 0.002 0.000 0.268 132 D C 0.230 176.396 176.300 -0.223 0.000 1.153 132 D CA -0.483 53.352 54.000 -0.274 0.000 0.929 132 D CB 0.695 41.383 40.800 -0.187 0.000 1.015 132 D HN 0.385 nan 8.370 nan 0.000 0.502 133 L N 1.380 122.519 121.223 -0.140 0.000 2.715 133 L HA 0.265 4.606 4.340 0.002 0.000 0.238 133 L C 1.820 178.660 176.870 -0.050 0.000 1.212 133 L CA -0.176 54.615 54.840 -0.081 0.000 1.017 133 L CB -1.411 40.691 42.059 0.072 0.000 1.269 133 L HN 0.222 nan 8.230 nan 0.000 0.452 134 S N -0.502 115.157 115.700 -0.069 0.000 2.413 134 S HA -0.265 4.206 4.470 0.002 0.000 0.237 134 S C 1.598 176.139 174.600 -0.098 0.000 1.044 134 S CA 1.883 60.036 58.200 -0.078 0.000 1.024 134 S CB -1.210 61.944 63.200 -0.077 0.000 0.829 134 S HN 0.711 nan 8.310 nan 0.000 0.475 135 T N -1.064 113.431 114.554 -0.099 0.000 3.215 135 T HA 0.505 4.856 4.350 0.002 0.000 0.271 135 T C -0.038 174.568 174.700 -0.156 0.000 1.012 135 T CA -0.563 61.469 62.100 -0.114 0.000 0.899 135 T CB -0.144 68.681 68.868 -0.072 0.000 1.089 135 T HN 0.141 nan 8.240 nan 0.000 0.552 136 V N 2.682 122.516 119.914 -0.134 0.000 2.385 136 V HA 0.406 4.528 4.120 0.002 0.000 0.269 136 V C 0.171 176.181 176.094 -0.141 0.000 1.043 136 V CA -0.722 61.481 62.300 -0.161 0.000 0.906 136 V CB 0.792 32.554 31.823 -0.101 0.000 0.995 136 V HN 0.447 nan 8.190 nan 0.000 0.467 137 E N 1.848 121.874 120.200 -0.290 0.000 2.284 137 E HA 0.408 4.759 4.350 0.002 0.000 0.255 137 E C -0.144 176.272 176.600 -0.307 0.000 1.052 137 E CA -0.589 55.629 56.400 -0.305 0.000 0.904 137 E CB 1.408 30.576 29.700 -0.887 0.000 1.217 137 E HN 0.691 nan 8.360 nan 0.000 0.438 138 c N -0.282 118.059 118.600 -0.432 0.000 2.775 138 c HA 0.365 4.936 4.570 0.002 0.000 0.391 138 c C 1.829 175.754 174.090 -0.275 0.000 1.295 138 c CA 0.641 56.727 56.329 -0.405 0.000 2.119 138 c CB -0.898 41.331 42.510 -0.469 0.000 2.705 138 c HN 1.024 nan 8.230 nan 0.000 0.710 139 G N 0.539 109.171 108.800 -0.280 0.000 2.234 139 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 139 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 139 G C -0.117 174.615 174.900 -0.280 0.000 0.987 139 G CA 0.591 45.562 45.100 -0.217 0.000 0.625 139 G HN 0.731 nan 8.290 nan 0.000 0.532 140 I N 0.123 120.470 120.570 -0.372 0.000 2.793 140 I HA 0.631 4.802 4.170 0.002 0.000 0.313 140 I C 0.057 175.886 176.117 -0.480 0.000 0.998 140 I CA -1.242 59.770 61.300 -0.479 0.000 1.140 140 I CB 1.833 39.496 38.000 -0.562 0.000 1.327 140 I HN 0.059 nan 8.210 nan 0.000 0.491 141 N N 1.754 120.129 118.700 -0.542 0.000 2.500 141 N HA 0.281 5.022 4.740 0.002 0.000 0.291 141 N C -1.379 174.080 175.510 -0.084 0.000 1.092 141 N CA -0.544 52.268 53.050 -0.396 0.000 0.890 141 N CB 1.576 39.707 38.487 -0.592 0.000 1.466 141 N HN 0.603 nan 8.380 nan 0.000 0.507 142 S N 2.045 117.823 115.700 0.129 0.000 2.410 142 S HA 0.815 5.287 4.470 0.002 0.000 0.304 142 S C -0.170 174.880 174.600 0.751 0.000 1.095 142 S CA -0.812 57.651 58.200 0.439 0.000 1.089 142 S CB 0.968 64.329 63.200 0.268 0.000 0.968 142 S HN 0.644 nan 8.310 nan 0.000 0.480 143 A N 4.269 127.529 122.820 0.734 0.000 2.303 143 A HA 0.767 5.088 4.320 0.002 0.000 0.320 143 A C -0.699 176.905 177.584 0.033 0.000 1.192 143 A CA -0.813 51.502 52.037 0.462 0.000 0.821 143 A CB 0.833 20.066 19.000 0.388 0.000 1.188 143 A HN 0.997 nan 8.150 nan 0.000 0.492 144 L N 3.600 124.819 121.223 -0.006 0.000 2.365 144 L HA 0.898 5.239 4.340 0.002 0.000 0.273 144 L C -1.214 175.746 176.870 0.151 0.000 1.000 144 L CA -0.627 53.990 54.840 -0.371 0.000 0.819 144 L CB 1.749 43.237 42.059 -0.953 0.000 1.284 144 L HN 0.949 nan 8.230 nan 0.000 0.418 145 Y N 1.570 121.654 120.300 -0.361 0.000 2.970 145 Y HA 0.446 4.997 4.550 0.002 0.000 0.396 145 Y C -2.224 173.451 175.900 -0.376 0.000 1.171 145 Y CA -2.115 55.849 58.100 -0.228 0.000 1.197 145 Y CB 0.048 38.537 38.460 0.048 0.000 1.550 145 Y HN 0.327 nan 8.280 nan 0.000 0.470 146 F N 1.848 121.810 119.950 0.020 0.000 2.450 146 F HA 0.764 5.292 4.527 0.002 0.000 0.332 146 F C 0.005 175.783 175.800 -0.037 0.000 1.093 146 F CA -1.049 56.908 58.000 -0.071 0.000 1.003 146 F CB 2.279 41.267 39.000 -0.021 0.000 1.151 146 F HN 0.563 nan 8.300 nan 0.000 0.474 147 V N -0.050 119.905 119.914 0.068 0.000 2.653 147 V HA 0.669 4.791 4.120 0.002 0.000 0.298 147 V C -0.195 175.878 176.094 -0.034 0.000 1.097 147 V CA -1.505 60.792 62.300 -0.005 0.000 0.908 147 V CB 0.887 32.643 31.823 -0.111 0.000 1.024 147 V HN 1.018 nan 8.190 nan 0.000 0.435 148 A N 6.224 129.038 122.820 -0.011 0.000 3.311 148 A HA 0.252 4.573 4.320 0.002 0.000 0.285 148 A C 0.507 178.104 177.584 0.022 0.000 2.091 148 A CA 0.626 52.663 52.037 -0.000 0.000 1.442 148 A CB -0.888 18.109 19.000 -0.005 0.000 0.870 148 A HN 0.918 nan 8.150 nan 0.000 0.583 149 M N 0.369 119.958 119.600 -0.018 0.000 2.114 149 M HA 0.225 4.707 4.480 0.002 0.000 0.280 149 M C 0.633 176.941 176.300 0.013 0.000 1.209 149 M CA 0.163 55.458 55.300 -0.008 0.000 1.044 149 M CB 0.561 33.055 32.600 -0.177 0.000 1.404 149 M HN 0.570 nan 8.290 nan 0.000 0.499 150 E N 0.476 120.658 120.200 -0.029 0.000 2.277 150 E HA 0.055 4.406 4.350 0.002 0.000 0.274 150 E C 0.185 176.819 176.600 0.056 0.000 1.022 150 E CA -0.246 56.134 56.400 -0.032 0.000 0.853 150 E CB 1.409 31.024 29.700 -0.142 0.000 1.086 150 E HN 0.601 nan 8.360 nan 0.000 0.397 151 E N 2.050 122.261 120.200 0.018 0.000 2.013 151 E HA -0.257 4.094 4.350 0.002 0.000 0.202 151 E C 1.227 177.758 176.600 -0.114 0.000 1.018 151 E CA 1.932 58.336 56.400 0.007 0.000 0.834 151 E CB 0.106 29.786 29.700 -0.032 0.000 0.770 151 E HN 0.601 nan 8.360 nan 0.000 0.459 152 D N -1.180 119.146 120.400 -0.124 0.000 2.363 152 D HA -0.012 4.629 4.640 0.002 0.000 0.226 152 D C 1.023 177.212 176.300 -0.184 0.000 1.020 152 D CA 0.935 54.832 54.000 -0.173 0.000 0.892 152 D CB 0.184 40.915 40.800 -0.115 0.000 0.900 152 D HN 0.437 nan 8.370 nan 0.000 0.531 153 G N -0.348 108.375 108.800 -0.128 0.000 2.160 153 G HA2 -0.092 3.869 3.960 0.002 0.000 0.244 153 G HA3 -0.092 3.869 3.960 0.002 0.000 0.244 153 G C 1.070 175.939 174.900 -0.052 0.000 1.022 153 G CA 0.413 45.487 45.100 -0.043 0.000 0.741 153 G HN 1.338 nan 8.290 nan 0.000 0.508 154 G N -1.459 107.307 108.800 -0.056 0.000 2.213 154 G HA2 -0.264 3.698 3.960 0.002 0.000 0.226 154 G HA3 -0.264 3.698 3.960 0.002 0.000 0.226 154 G C 1.300 176.256 174.900 0.093 0.000 0.992 154 G CA 0.943 46.096 45.100 0.087 0.000 0.632 154 G HN 0.826 nan 8.290 nan 0.000 0.511 155 M N 0.442 120.037 119.600 -0.009 0.000 2.080 155 M HA 0.004 4.485 4.480 0.002 0.000 0.260 155 M C 2.892 179.166 176.300 -0.043 0.000 1.068 155 M CA 2.700 57.980 55.300 -0.034 0.000 1.109 155 M CB -0.283 32.277 32.600 -0.067 0.000 1.342 155 M HN 0.574 nan 8.290 nan 0.000 0.405 156 A N -0.984 121.792 122.820 -0.074 0.000 1.843 156 A HA -0.090 4.231 4.320 0.002 0.000 0.213 156 A C 2.133 179.618 177.584 -0.165 0.000 1.202 156 A CA 1.759 53.735 52.037 -0.102 0.000 0.607 156 A CB -0.888 18.050 19.000 -0.104 0.000 0.847 156 A HN 0.451 nan 8.150 nan 0.000 0.445 157 S N -1.186 114.352 115.700 -0.270 0.000 2.400 157 S HA -0.119 4.353 4.470 0.002 0.000 0.232 157 S C -0.116 174.058 174.600 -0.710 0.000 1.025 157 S CA 1.185 59.042 58.200 -0.571 0.000 0.993 157 S CB -0.385 62.281 63.200 -0.889 0.000 0.808 157 S HN 0.572 nan 8.310 nan 0.000 0.478 158 Y N -0.061 120.207 120.300 -0.055 0.000 2.748 158 Y HA 0.378 4.929 4.550 0.002 0.000 0.359 158 Y C -2.220 173.649 175.900 -0.053 0.000 1.030 158 Y CA -2.851 55.223 58.100 -0.043 0.000 1.169 158 Y CB 0.418 38.857 38.460 -0.035 0.000 1.127 158 Y HN 0.034 nan 8.280 nan 0.000 0.644 159 P HA -0.294 nan 4.420 nan 0.000 0.218 159 P C 1.787 179.086 177.300 -0.002 0.000 1.154 159 P CA 2.740 65.840 63.100 -0.002 0.000 0.872 159 P CB 0.230 31.922 31.700 -0.013 0.000 0.790 160 S N -0.864 114.846 115.700 0.018 0.000 2.389 160 S HA -0.249 4.222 4.470 0.002 0.000 0.231 160 S C 1.219 175.787 174.600 -0.053 0.000 1.052 160 S CA 1.378 59.573 58.200 -0.009 0.000 1.053 160 S CB -1.828 61.382 63.200 0.016 0.000 0.886 160 S HN 0.194 nan 8.310 nan 0.000 0.456 161 N N 3.163 121.838 118.700 -0.041 0.000 2.400 161 N HA 0.042 4.783 4.740 0.002 0.000 0.278 161 N C -0.272 175.180 175.510 -0.097 0.000 1.247 161 N CA -0.088 52.907 53.050 -0.093 0.000 0.970 161 N CB 0.081 38.541 38.487 -0.046 0.000 1.312 161 N HN 0.667 nan 8.380 nan 0.000 0.488 162 Q N 2.196 121.912 119.800 -0.140 0.000 2.182 162 Q HA 0.483 4.824 4.340 0.002 0.000 0.270 162 Q C 0.260 176.139 176.000 -0.202 0.000 0.861 162 Q CA -0.436 55.285 55.803 -0.137 0.000 1.098 162 Q CB 0.856 29.526 28.738 -0.114 0.000 1.188 162 Q HN 0.514 nan 8.270 nan 0.000 0.464 163 A N 0.294 122.961 122.820 -0.256 0.000 2.048 163 A HA 0.604 4.925 4.320 0.002 0.000 0.197 163 A C 1.334 178.751 177.584 -0.279 0.000 1.486 163 A CA 0.453 52.225 52.037 -0.441 0.000 1.029 163 A CB -0.296 18.353 19.000 -0.585 0.000 1.101 163 A HN 0.464 nan 8.150 nan 0.000 0.470 164 G N -0.018 108.696 108.800 -0.143 0.000 2.551 164 G HA2 -0.073 3.888 3.960 0.002 0.000 0.383 164 G HA3 -0.073 3.888 3.960 0.002 0.000 0.383 164 G C 1.404 176.309 174.900 0.007 0.000 1.370 164 G CA 1.512 46.575 45.100 -0.062 0.000 0.940 164 G HN 1.595 nan 8.290 nan 0.000 0.524 165 A N -0.431 122.329 122.820 -0.101 0.000 1.997 165 A HA -0.189 4.132 4.320 0.002 0.000 0.221 165 A C 2.446 179.963 177.584 -0.112 0.000 1.172 165 A CA 2.621 54.466 52.037 -0.321 0.000 0.645 165 A CB -0.550 17.922 19.000 -0.879 0.000 0.813 165 A HN 0.846 nan 8.150 nan 0.000 0.454 166 R N -1.917 118.620 120.500 0.061 0.000 2.170 166 R HA -0.166 4.175 4.340 0.002 0.000 0.242 166 R C 0.649 177.257 176.300 0.515 0.000 1.145 166 R CA 1.668 57.952 56.100 0.308 0.000 0.984 166 R CB -0.502 30.032 30.300 0.390 0.000 0.869 166 R HN 0.720 nan 8.270 nan 0.000 0.455 167 Y N 0.162 120.555 120.300 0.156 0.000 2.720 167 Y HA 0.277 4.829 4.550 0.002 0.000 0.277 167 Y C 1.031 177.051 175.900 0.201 0.000 1.144 167 Y CA -0.321 57.892 58.100 0.188 0.000 1.221 167 Y CB 1.174 39.703 38.460 0.115 0.000 1.163 167 Y HN 0.259 nan 8.280 nan 0.000 0.537 168 G N 1.969 110.997 108.800 0.380 0.000 2.305 168 G HA2 -0.354 3.607 3.960 0.002 0.000 0.287 168 G HA3 -0.354 3.607 3.960 0.002 0.000 0.287 168 G C 0.397 175.552 174.900 0.426 0.000 1.036 168 G CA 0.574 45.968 45.100 0.490 0.000 0.887 168 G HN 0.454 nan 8.290 nan 0.000 0.505 169 T N -3.481 111.261 114.554 0.313 0.000 2.698 169 T HA 0.565 4.916 4.350 0.002 0.000 0.295 169 T C 1.810 176.658 174.700 0.246 0.000 1.007 169 T CA 0.926 63.169 62.100 0.237 0.000 0.980 169 T CB 1.535 70.475 68.868 0.120 0.000 1.036 169 T HN 2.098 nan 8.240 nan 0.000 0.526 170 G N -0.898 108.025 108.800 0.206 0.000 2.176 170 G HA2 -0.265 3.696 3.960 0.002 0.000 0.253 170 G HA3 -0.265 3.696 3.960 0.002 0.000 0.253 170 G C -0.098 174.955 174.900 0.256 0.000 0.979 170 G CA 0.177 45.371 45.100 0.157 0.000 0.641 170 G HN 1.137 nan 8.290 nan 0.000 0.530 171 Y N 1.904 122.286 120.300 0.138 0.000 2.717 171 Y HA 0.311 4.862 4.550 0.002 0.000 0.330 171 Y C 1.220 177.256 175.900 0.227 0.000 1.217 171 Y CA 0.253 58.429 58.100 0.127 0.000 1.506 171 Y CB 0.114 38.701 38.460 0.213 0.000 1.268 171 Y HN 0.832 nan 8.280 nan 0.000 0.561 172 c N 4.073 122.470 118.600 -0.338 0.000 3.213 172 c HA 0.975 5.546 4.570 0.002 0.000 0.319 172 c C -1.187 172.503 174.090 -0.668 0.000 1.386 172 c CA -0.368 55.745 56.329 -0.361 0.000 1.494 172 c CB 1.608 43.983 42.510 -0.225 0.000 1.905 172 c HN 0.994 nan 8.230 nan 0.000 0.456 173 D N -1.544 118.629 120.400 -0.379 0.000 2.983 173 D HA 0.329 4.970 4.640 0.002 0.000 0.269 173 D C -0.027 176.155 176.300 -0.198 0.000 1.121 173 D CA 0.041 53.864 54.000 -0.296 0.000 0.724 173 D CB 0.737 41.355 40.800 -0.303 0.000 1.381 173 D HN 1.234 nan 8.370 nan 0.000 0.442 174 A N 0.053 122.742 122.820 -0.219 0.000 2.259 174 A HA -0.116 4.205 4.320 0.002 0.000 0.212 174 A C 1.483 178.981 177.584 -0.143 0.000 1.178 174 A CA 1.279 53.212 52.037 -0.173 0.000 0.734 174 A CB -0.489 18.370 19.000 -0.235 0.000 0.774 174 A HN 0.437 nan 8.150 nan 0.000 0.481 175 Q N -1.584 118.115 119.800 -0.168 0.000 2.134 175 Q HA 0.104 4.445 4.340 0.002 0.000 0.195 175 Q C 0.370 176.316 176.000 -0.091 0.000 0.958 175 Q CA 1.078 56.783 55.803 -0.163 0.000 0.840 175 Q CB -0.488 28.101 28.738 -0.247 0.000 0.918 175 Q HN 0.724 nan 8.270 nan 0.000 0.467 176 c N 0.560 119.124 118.600 -0.061 0.000 3.016 176 c HA 0.015 4.586 4.570 0.002 0.000 0.323 176 c C 0.575 174.711 174.090 0.076 0.000 0.788 176 c CA -0.957 55.359 56.329 -0.020 0.000 2.963 176 c CB -1.685 40.811 42.510 -0.022 0.000 1.505 176 c HN 0.547 nan 8.230 nan 0.000 0.471 177 A N 3.901 126.791 122.820 0.116 0.000 3.125 177 A HA 0.102 4.423 4.320 0.002 0.000 0.272 177 A C 1.594 179.290 177.584 0.188 0.000 1.976 177 A CA 0.549 52.738 52.037 0.253 0.000 1.502 177 A CB -0.154 19.074 19.000 0.379 0.000 0.959 177 A HN 0.845 nan 8.150 nan 0.000 0.608 178 R N 0.773 121.370 120.500 0.161 0.000 2.200 178 R HA -0.141 4.200 4.340 0.002 0.000 0.234 178 R C 1.218 177.380 176.300 -0.229 0.000 1.127 178 R CA 1.419 57.508 56.100 -0.019 0.000 0.989 178 R CB -0.070 30.208 30.300 -0.036 0.000 0.869 178 R HN 0.895 nan 8.270 nan 0.000 0.459 179 D N 0.737 120.904 120.400 -0.387 0.000 2.348 179 D HA -0.037 4.604 4.640 0.002 0.000 0.211 179 D C 0.715 177.064 176.300 0.081 0.000 0.998 179 D CA 0.076 53.817 54.000 -0.432 0.000 0.873 179 D CB 0.141 40.557 40.800 -0.640 0.000 0.925 179 D HN 0.111 nan 8.370 nan 0.000 0.524 180 L N 0.278 121.598 121.223 0.161 0.000 2.474 180 L HA 0.158 4.499 4.340 0.002 0.000 0.259 180 L C 1.291 178.346 176.870 0.309 0.000 1.232 180 L CA -0.245 54.725 54.840 0.216 0.000 0.821 180 L CB 0.326 42.535 42.059 0.250 0.000 1.108 180 L HN -0.209 nan 8.230 nan 0.000 0.495 181 K N -0.198 120.299 120.400 0.163 0.000 2.358 181 K HA 0.339 4.660 4.320 0.002 0.000 0.197 181 K C -0.907 175.592 176.600 -0.168 0.000 1.025 181 K CA 0.192 56.474 56.287 -0.009 0.000 1.104 181 K CB 0.308 32.535 32.500 -0.454 0.000 0.855 181 K HN 0.199 nan 8.250 nan 0.000 0.531 182 F N -0.187 119.906 119.950 0.237 0.000 2.608 182 F HA 0.413 4.941 4.527 0.002 0.000 0.309 182 F C -0.921 174.962 175.800 0.139 0.000 1.103 182 F CA -1.188 56.921 58.000 0.183 0.000 0.954 182 F CB 2.266 41.345 39.000 0.131 0.000 1.267 182 F HN -0.455 nan 8.300 nan 0.000 0.444 183 V N 1.790 121.845 119.914 0.235 0.000 2.577 183 V HA 0.552 4.673 4.120 0.002 0.000 0.294 183 V C 0.254 176.259 176.094 -0.149 0.000 1.052 183 V CA -0.311 62.043 62.300 0.090 0.000 0.891 183 V CB 1.324 33.209 31.823 0.103 0.000 1.017 183 V HN 1.075 nan 8.190 nan 0.000 0.436 184 G N 3.409 111.987 108.800 -0.370 0.000 2.184 184 G HA2 0.007 3.968 3.960 0.002 0.000 0.264 184 G HA3 0.007 3.968 3.960 0.002 0.000 0.264 184 G C 1.212 175.846 174.900 -0.443 0.000 0.975 184 G CA 0.736 45.216 45.100 -1.034 0.000 0.642 184 G HN 2.451 nan 8.290 nan 0.000 0.536 185 G N -1.320 107.410 108.800 -0.117 0.000 2.131 185 G HA2 -0.119 3.842 3.960 0.002 0.000 0.223 185 G HA3 -0.119 3.842 3.960 0.002 0.000 0.223 185 G C -0.060 174.910 174.900 0.116 0.000 0.990 185 G CA 1.117 46.235 45.100 0.029 0.000 0.671 185 G HN 1.205 nan 8.290 nan 0.000 0.521 186 K N 0.066 120.536 120.400 0.117 0.000 2.565 186 K HA 0.688 5.010 4.320 0.002 0.000 0.249 186 K C 0.620 177.271 176.600 0.084 0.000 0.958 186 K CA -0.106 56.247 56.287 0.111 0.000 0.806 186 K CB 1.780 34.268 32.500 -0.019 0.000 1.194 186 K HN 0.706 nan 8.250 nan 0.000 0.434 187 A N 1.953 124.798 122.820 0.042 0.000 2.504 187 A HA -0.007 4.314 4.320 0.002 0.000 0.242 187 A C 0.450 177.952 177.584 -0.136 0.000 1.100 187 A CA 0.294 52.165 52.037 -0.278 0.000 0.786 187 A CB 0.108 18.714 19.000 -0.656 0.000 1.050 187 A HN 0.816 nan 8.150 nan 0.000 0.512 188 N N -0.300 118.278 118.700 -0.204 0.000 2.203 188 N HA 0.054 4.795 4.740 0.002 0.000 0.207 188 N C 1.325 176.699 175.510 -0.228 0.000 1.130 188 N CA 0.185 53.247 53.050 0.021 0.000 0.861 188 N CB -0.054 38.681 38.487 0.413 0.000 1.005 188 N HN 0.697 nan 8.380 nan 0.000 0.507 189 I N 0.666 120.634 120.570 -1.003 0.000 2.248 189 I HA -0.205 3.966 4.170 0.002 0.000 0.248 189 I C 0.169 176.019 176.117 -0.444 0.000 1.107 189 I CA 1.231 61.769 61.300 -1.271 0.000 1.373 189 I CB 0.164 37.297 38.000 -1.446 0.000 1.055 189 I HN -0.039 nan 8.210 nan 0.000 0.418 190 E N 1.800 121.825 120.200 -0.292 0.000 2.030 190 E HA 0.163 4.514 4.350 0.002 0.000 0.267 190 E C 0.525 177.069 176.600 -0.095 0.000 1.172 190 E CA 0.824 57.129 56.400 -0.159 0.000 1.080 190 E CB -0.828 28.797 29.700 -0.124 0.000 1.080 190 E HN 0.618 nan 8.360 nan 0.000 0.446 191 G N 3.062 111.834 108.800 -0.046 0.000 2.325 191 G HA2 -0.247 3.714 3.960 0.002 0.000 0.248 191 G HA3 -0.247 3.714 3.960 0.002 0.000 0.248 191 G C -0.405 174.540 174.900 0.077 0.000 1.108 191 G CA -0.418 44.684 45.100 0.002 0.000 0.881 191 G HN 0.538 nan 8.290 nan 0.000 0.494 192 W N 1.800 123.061 121.300 -0.065 0.000 2.469 192 W HA 0.470 5.131 4.660 0.002 0.000 0.321 192 W C -0.100 176.437 176.519 0.029 0.000 1.415 192 W CA -0.244 57.112 57.345 0.019 0.000 1.308 192 W CB 0.727 30.286 29.460 0.165 0.000 1.368 192 W HN 0.024 nan 8.180 nan 0.000 0.546 193 K N 5.184 125.405 120.400 -0.299 0.000 2.310 193 K HA 0.121 4.443 4.320 0.002 0.000 0.290 193 K C -0.271 176.062 176.600 -0.444 0.000 1.077 193 K CA 0.091 56.212 56.287 -0.277 0.000 0.922 193 K CB 1.042 33.416 32.500 -0.209 0.000 1.057 193 K HN 0.367 nan 8.250 nan 0.000 0.479 194 S N 1.355 116.938 115.700 -0.195 0.000 2.617 194 S HA 0.245 4.717 4.470 0.002 0.000 0.269 194 S C -0.393 174.160 174.600 -0.078 0.000 1.292 194 S CA -0.538 57.599 58.200 -0.105 0.000 1.010 194 S CB 0.589 63.835 63.200 0.076 0.000 0.944 194 S HN 0.617 nan 8.310 nan 0.000 0.536 195 S N 1.295 116.972 115.700 -0.037 0.000 2.499 195 S HA 0.230 4.701 4.470 0.002 0.000 0.279 195 S C 1.182 175.795 174.600 0.022 0.000 1.219 195 S CA -0.616 57.574 58.200 -0.018 0.000 1.062 195 S CB 1.098 64.294 63.200 -0.007 0.000 0.978 195 S HN 0.751 nan 8.310 nan 0.000 0.489 196 T N 0.336 114.897 114.554 0.012 0.000 2.962 196 T HA -0.082 4.270 4.350 0.002 0.000 0.270 196 T C 1.479 176.212 174.700 0.056 0.000 1.088 196 T CA 1.124 63.241 62.100 0.027 0.000 1.127 196 T CB -0.522 68.352 68.868 0.010 0.000 0.883 196 T HN 0.805 nan 8.240 nan 0.000 0.493 197 S N -0.530 115.229 115.700 0.097 0.000 2.578 197 S HA 0.230 4.701 4.470 0.002 0.000 0.228 197 S C 0.042 174.802 174.600 0.267 0.000 1.022 197 S CA -0.510 57.776 58.200 0.143 0.000 0.967 197 S CB 0.233 63.491 63.200 0.097 0.000 0.914 197 S HN 0.224 nan 8.310 nan 0.000 0.515 198 D N 3.258 123.800 120.400 0.238 0.000 2.477 198 D HA 0.345 4.986 4.640 0.002 0.000 0.239 198 D C -1.899 174.455 176.300 0.091 0.000 1.102 198 D CA -2.217 51.865 54.000 0.137 0.000 0.901 198 D CB 1.731 42.418 40.800 -0.189 0.000 1.026 198 D HN 0.047 nan 8.370 nan 0.000 0.515 199 P HA -0.082 nan 4.420 nan 0.000 0.226 199 P C 0.621 177.994 177.300 0.121 0.000 1.146 199 P CA 0.735 63.895 63.100 0.099 0.000 0.773 199 P CB 0.717 32.468 31.700 0.084 0.000 0.772 200 N N -1.070 117.693 118.700 0.105 0.000 2.332 200 N HA 0.117 4.859 4.740 0.002 0.000 0.190 200 N C 0.831 176.426 175.510 0.143 0.000 1.117 200 N CA 0.028 53.153 53.050 0.126 0.000 0.883 200 N CB 0.719 39.216 38.487 0.017 0.000 1.089 200 N HN 0.079 nan 8.380 nan 0.000 0.480 201 A N 0.300 123.168 122.820 0.079 0.000 2.246 201 A HA 0.780 5.101 4.320 0.002 0.000 0.291 201 A C 0.525 178.201 177.584 0.154 0.000 1.103 201 A CA 0.066 52.137 52.037 0.057 0.000 0.844 201 A CB 0.841 19.795 19.000 -0.077 0.000 1.136 201 A HN 0.210 nan 8.150 nan 0.000 0.500 202 G N -2.228 106.526 108.800 -0.075 0.000 2.489 202 G HA2 0.538 4.499 3.960 0.002 0.000 0.305 202 G HA3 0.538 4.499 3.960 0.002 0.000 0.305 202 G C -1.906 172.240 174.900 -1.258 0.000 1.311 202 G CA -0.058 44.611 45.100 -0.717 0.000 0.813 202 G HN 1.232 nan 8.290 nan 0.000 0.480 203 V N -0.420 118.541 119.914 -1.589 0.000 2.841 203 V HA 0.892 5.013 4.120 0.002 0.000 0.310 203 V C 0.373 175.997 176.094 -0.782 0.000 1.090 203 V CA 0.301 61.995 62.300 -1.010 0.000 0.930 203 V CB 1.962 33.463 31.823 -0.536 0.000 1.014 203 V HN 1.557 nan 8.190 nan 0.000 0.425 204 G N 3.462 112.081 108.800 -0.301 0.000 2.619 204 G HA2 0.633 4.594 3.960 0.002 0.000 0.296 204 G HA3 0.633 4.594 3.960 0.002 0.000 0.296 204 G C -2.310 172.548 174.900 -0.069 0.000 1.334 204 G CA -1.252 43.874 45.100 0.042 0.000 0.934 204 G HN 0.452 nan 8.290 nan 0.000 0.476 205 P HA -0.135 nan 4.420 nan 0.000 0.217 205 P C -0.191 176.850 177.300 -0.431 0.000 1.151 205 P CA 1.309 64.168 63.100 -0.402 0.000 0.849 205 P CB -0.039 31.233 31.700 -0.712 0.000 0.787 206 Y N -0.854 119.445 120.300 -0.002 0.000 2.387 206 Y HA 0.625 5.176 4.550 0.002 0.000 0.330 206 Y C 1.442 177.335 175.900 -0.011 0.000 1.133 206 Y CA -1.002 57.087 58.100 -0.018 0.000 1.152 206 Y CB 1.031 39.479 38.460 -0.019 0.000 1.215 206 Y HN -0.182 nan 8.280 nan 0.000 0.466 207 G N 0.005 108.877 108.800 0.120 0.000 2.552 207 G HA2 0.524 4.485 3.960 0.002 0.000 0.324 207 G HA3 0.524 4.485 3.960 0.002 0.000 0.324 207 G C -1.187 173.703 174.900 -0.017 0.000 1.217 207 G CA -1.087 44.042 45.100 0.050 0.000 0.989 207 G HN 0.625 nan 8.290 nan 0.000 0.490 208 S N -1.306 114.357 115.700 -0.061 0.000 2.718 208 S HA 0.502 4.973 4.470 0.002 0.000 0.294 208 S C -0.421 173.999 174.600 -0.300 0.000 1.157 208 S CA -0.805 57.233 58.200 -0.270 0.000 1.121 208 S CB 0.095 63.215 63.200 -0.134 0.000 1.015 208 S HN 0.704 nan 8.310 nan 0.000 0.479 209 c N 2.589 121.040 118.600 -0.248 0.000 2.435 209 c HA 1.005 5.576 4.570 0.002 0.000 0.333 209 c C 0.543 174.582 174.090 -0.086 0.000 1.202 209 c CA -0.749 55.541 56.329 -0.065 0.000 1.830 209 c CB -0.347 42.249 42.510 0.144 0.000 2.326 209 c HN 1.295 nan 8.230 nan 0.000 0.507 210 c N -0.132 118.397 118.600 -0.119 0.000 3.034 210 c HA 0.745 5.317 4.570 0.002 0.000 0.336 210 c C -0.005 174.023 174.090 -0.104 0.000 1.304 210 c CA -0.671 55.583 56.329 -0.126 0.000 1.197 210 c CB 0.221 42.685 42.510 -0.076 0.000 1.373 210 c HN 1.919 nan 8.230 nan 0.000 0.459 211 A N 0.786 123.560 122.820 -0.077 0.000 2.615 211 A HA 0.328 4.649 4.320 0.002 0.000 0.240 211 A C 0.282 177.843 177.584 -0.039 0.000 1.003 211 A CA 1.593 53.603 52.037 -0.044 0.000 0.778 211 A CB -0.254 18.726 19.000 -0.032 0.000 0.907 211 A HN 1.499 nan 8.150 nan 0.000 0.507 212 E N 2.865 123.050 120.200 -0.024 0.000 2.580 212 E HA 0.420 4.771 4.350 0.002 0.000 0.248 212 E C -1.051 175.626 176.600 0.129 0.000 1.018 212 E CA -0.615 55.771 56.400 -0.023 0.000 0.775 212 E CB 0.387 29.905 29.700 -0.303 0.000 1.378 212 E HN 0.505 nan 8.360 nan 0.000 0.401 213 I N 3.185 123.897 120.570 0.236 0.000 2.312 213 I HA 0.243 4.414 4.170 0.002 0.000 0.291 213 I C -0.034 176.364 176.117 0.467 0.000 1.031 213 I CA -0.361 61.131 61.300 0.319 0.000 1.293 213 I CB 1.126 39.243 38.000 0.194 0.000 1.403 213 I HN 0.575 nan 8.210 nan 0.000 0.484 214 D N 6.426 127.110 120.400 0.473 0.000 2.973 214 D HA 0.146 4.788 4.640 0.002 0.000 0.263 214 D C 1.597 178.264 176.300 0.612 0.000 1.266 214 D CA -0.083 54.188 54.000 0.451 0.000 0.975 214 D CB 1.108 42.151 40.800 0.406 0.000 1.032 214 D HN 0.277 nan 8.370 nan 0.000 0.510 215 V N -0.289 120.040 119.914 0.691 0.000 2.250 215 V HA -0.179 3.942 4.120 0.002 0.000 0.250 215 V C 1.105 177.656 176.094 0.763 0.000 1.060 215 V CA 1.186 63.928 62.300 0.737 0.000 1.030 215 V CB -0.174 32.006 31.823 0.594 0.000 0.643 215 V HN 0.515 nan 8.190 nan 0.000 0.445 216 W N 0.879 122.380 121.300 0.335 0.000 2.647 216 W HA 0.493 5.154 4.660 0.002 0.000 0.328 216 W C -0.978 175.726 176.519 0.308 0.000 1.018 216 W CA -0.678 56.871 57.345 0.339 0.000 1.245 216 W CB 1.619 31.290 29.460 0.352 0.000 1.356 216 W HN 0.253 nan 8.180 nan 0.000 0.443 217 E N 3.581 123.780 120.200 -0.001 0.000 2.256 217 E HA 0.499 4.850 4.350 0.002 0.000 0.268 217 E C -0.453 175.965 176.600 -0.303 0.000 0.877 217 E CA -0.325 56.087 56.400 0.020 0.000 0.757 217 E CB 2.497 32.353 29.700 0.260 0.000 1.183 217 E HN 0.444 nan 8.360 nan 0.000 0.418 218 S N 2.688 118.255 115.700 -0.222 0.000 2.621 218 S HA 0.406 4.877 4.470 0.002 0.000 0.271 218 S C -1.498 173.061 174.600 -0.070 0.000 1.131 218 S CA -0.736 57.324 58.200 -0.233 0.000 0.962 218 S CB 1.109 64.090 63.200 -0.365 0.000 1.199 218 S HN 0.714 nan 8.310 nan 0.000 0.474 219 N N -0.556 118.189 118.700 0.076 0.000 3.405 219 N HA 0.430 5.172 4.740 0.002 0.000 0.292 219 N C 0.253 175.956 175.510 0.322 0.000 1.456 219 N CA -0.218 52.913 53.050 0.136 0.000 0.861 219 N CB 0.489 38.987 38.487 0.018 0.000 1.643 219 N HN 1.561 nan 8.380 nan 0.000 0.474 220 A N -1.107 121.835 122.820 0.203 0.000 2.255 220 A HA 0.159 4.480 4.320 0.002 0.000 0.206 220 A C -0.008 177.498 177.584 -0.130 0.000 1.193 220 A CA 0.855 52.889 52.037 -0.004 0.000 0.794 220 A CB -1.026 17.849 19.000 -0.208 0.000 0.794 220 A HN 0.520 nan 8.150 nan 0.000 0.481 221 Y N -2.276 118.133 120.300 0.182 0.000 2.448 221 Y HA 0.585 5.137 4.550 0.002 0.000 0.257 221 Y C 0.881 176.930 175.900 0.249 0.000 1.089 221 Y CA -0.117 58.071 58.100 0.147 0.000 1.245 221 Y CB 0.307 38.734 38.460 -0.055 0.000 1.282 221 Y HN 0.332 nan 8.280 nan 0.000 0.529 222 A N 0.235 123.238 122.820 0.306 0.000 2.511 222 A HA 0.743 5.064 4.320 0.002 0.000 0.293 222 A C -2.010 175.301 177.584 -0.456 0.000 1.098 222 A CA -0.537 51.403 52.037 -0.163 0.000 0.643 222 A CB 1.032 19.926 19.000 -0.177 0.000 1.302 222 A HN 0.272 nan 8.150 nan 0.000 0.446 223 F N -2.336 117.243 119.950 -0.618 0.000 2.703 223 F HA 0.860 5.388 4.527 0.002 0.000 0.308 223 F C -0.629 175.014 175.800 -0.262 0.000 1.126 223 F CA -0.369 57.275 58.000 -0.595 0.000 0.959 223 F CB 1.064 39.527 39.000 -0.896 0.000 1.297 223 F HN 1.461 nan 8.300 nan 0.000 0.441 224 A N 3.217 125.969 122.820 -0.112 0.000 2.414 224 A HA 0.747 5.068 4.320 0.002 0.000 0.306 224 A C -2.237 175.550 177.584 0.339 0.000 1.054 224 A CA -0.669 51.397 52.037 0.049 0.000 0.724 224 A CB 1.368 20.431 19.000 0.105 0.000 1.267 224 A HN 1.057 nan 8.150 nan 0.000 0.418 225 F N 2.444 122.536 119.950 0.237 0.000 2.375 225 F HA 0.525 5.053 4.527 0.002 0.000 0.361 225 F C -0.488 175.452 175.800 0.234 0.000 1.117 225 F CA -0.294 57.903 58.000 0.328 0.000 1.037 225 F CB 1.335 40.572 39.000 0.395 0.000 1.192 225 F HN 0.476 nan 8.300 nan 0.000 0.452 226 T N 6.984 121.758 114.554 0.366 0.000 2.963 226 T HA 0.282 4.634 4.350 0.002 0.000 0.328 226 T C -2.860 171.892 174.700 0.087 0.000 1.048 226 T CA -1.285 60.854 62.100 0.066 0.000 1.033 226 T CB 1.349 70.260 68.868 0.071 0.000 1.010 226 T HN 0.336 nan 8.240 nan 0.000 0.469 227 P HA 0.343 nan 4.420 nan 0.000 0.284 227 P C -1.067 176.232 177.300 -0.001 0.000 1.253 227 P CA -0.479 62.632 63.100 0.017 0.000 0.800 227 P CB 0.791 32.411 31.700 -0.133 0.000 0.961 228 H N 0.778 119.858 119.070 0.016 0.000 2.759 228 H HA 0.639 5.197 4.556 0.002 0.000 0.354 228 H C -0.638 174.724 175.328 0.056 0.000 1.074 228 H CA -1.207 54.876 56.048 0.058 0.000 1.226 228 H CB 2.115 31.895 29.762 0.030 0.000 1.648 228 H HN 0.501 nan 8.280 nan 0.000 0.529 229 A N 1.818 124.760 122.820 0.204 0.000 2.288 229 A HA 0.779 5.101 4.320 0.002 0.000 0.328 229 A C -0.345 177.261 177.584 0.037 0.000 1.123 229 A CA -0.422 51.655 52.037 0.067 0.000 0.861 229 A CB 0.912 19.905 19.000 -0.012 0.000 1.272 229 A HN 0.826 nan 8.150 nan 0.000 0.490 230 c N -1.754 116.834 118.600 -0.020 0.000 3.213 230 c HA 0.637 5.209 4.570 0.002 0.000 0.319 230 c C 1.525 175.583 174.090 -0.054 0.000 1.386 230 c CA 0.245 56.555 56.329 -0.030 0.000 1.494 230 c CB 1.215 43.690 42.510 -0.058 0.000 1.905 230 c HN 0.949 nan 8.230 nan 0.000 0.456 231 T N -2.497 112.037 114.554 -0.034 0.000 3.252 231 T HA 0.167 4.518 4.350 0.002 0.000 0.250 231 T C 0.322 174.982 174.700 -0.067 0.000 1.123 231 T CA 0.537 62.617 62.100 -0.033 0.000 1.006 231 T CB -0.594 68.276 68.868 0.004 0.000 0.992 231 T HN 0.769 nan 8.240 nan 0.000 0.547 232 T N 2.200 116.655 114.554 -0.164 0.000 3.446 232 T HA 0.200 4.551 4.350 0.002 0.000 0.274 232 T C 0.580 175.071 174.700 -0.349 0.000 0.834 232 T CA -0.786 61.149 62.100 -0.276 0.000 1.479 232 T CB 0.339 68.967 68.868 -0.399 0.000 0.880 232 T HN 0.137 nan 8.240 nan 0.000 0.567 233 N N 1.566 120.156 118.700 -0.183 0.000 2.184 233 N HA -0.108 4.634 4.740 0.002 0.000 0.190 233 N C 0.744 176.179 175.510 -0.125 0.000 1.011 233 N CA 1.120 54.090 53.050 -0.133 0.000 0.867 233 N CB 0.133 38.573 38.487 -0.078 0.000 0.993 233 N HN 0.666 nan 8.380 nan 0.000 0.433 234 E N 1.102 121.232 120.200 -0.117 0.000 2.442 234 E HA -0.125 4.226 4.350 0.002 0.000 0.262 234 E C -0.030 176.552 176.600 -0.030 0.000 1.004 234 E CA -0.177 56.196 56.400 -0.045 0.000 0.928 234 E CB 0.229 29.915 29.700 -0.023 0.000 0.937 234 E HN 0.279 nan 8.360 nan 0.000 0.446 235 Y N 3.714 123.998 120.300 -0.028 0.000 2.811 235 Y HA -0.086 4.465 4.550 0.002 0.000 0.334 235 Y C 0.203 176.198 175.900 0.159 0.000 1.247 235 Y CA 0.804 58.932 58.100 0.048 0.000 1.526 235 Y CB 0.234 38.745 38.460 0.084 0.000 1.284 235 Y HN 0.615 nan 8.280 nan 0.000 0.586 236 H N 3.101 122.012 119.070 -0.265 0.000 3.094 236 H HA 0.444 5.002 4.556 0.002 0.000 0.346 236 H C -2.008 173.194 175.328 -0.209 0.000 1.238 236 H CA -1.482 54.515 56.048 -0.085 0.000 1.209 236 H CB -0.009 29.747 29.762 -0.010 0.000 1.911 236 H HN 0.454 nan 8.280 nan 0.000 0.540 237 V N 2.233 122.100 119.914 -0.079 0.000 2.509 237 V HA 0.356 4.477 4.120 0.002 0.000 0.284 237 V C 1.374 177.330 176.094 -0.231 0.000 1.047 237 V CA -0.205 62.005 62.300 -0.150 0.000 0.952 237 V CB 0.521 32.295 31.823 -0.081 0.000 0.988 237 V HN 1.083 nan 8.190 nan 0.000 0.469 238 c N 3.047 121.528 118.600 -0.199 0.000 2.484 238 c HA 0.930 5.501 4.570 0.002 0.000 0.409 238 c C -0.132 173.955 174.090 -0.005 0.000 1.434 238 c CA -0.720 55.505 56.329 -0.174 0.000 1.913 238 c CB 1.108 43.512 42.510 -0.178 0.000 2.028 238 c HN 0.837 nan 8.230 nan 0.000 0.516 239 E N -0.589 119.599 120.200 -0.020 0.000 2.263 239 E HA 0.431 4.783 4.350 0.002 0.000 0.268 239 E C 0.778 177.350 176.600 -0.045 0.000 0.884 239 E CA 0.661 57.060 56.400 -0.002 0.000 0.766 239 E CB 1.647 31.360 29.700 0.022 0.000 1.196 239 E HN 1.158 nan 8.360 nan 0.000 0.416 240 T N 0.630 115.131 114.554 -0.088 0.000 3.975 240 T HA -0.430 3.921 4.350 0.002 0.000 0.187 240 T C 1.397 176.065 174.700 -0.053 0.000 1.633 240 T CA 2.877 64.919 62.100 -0.095 0.000 1.110 240 T CB -1.988 66.815 68.868 -0.109 0.000 1.122 240 T HN 0.621 nan 8.240 nan 0.000 0.549 241 T N -0.094 114.438 114.554 -0.037 0.000 3.107 241 T HA 0.241 4.592 4.350 0.002 0.000 0.249 241 T C 0.800 175.495 174.700 -0.009 0.000 1.096 241 T CA 0.249 62.338 62.100 -0.018 0.000 1.012 241 T CB -0.221 68.640 68.868 -0.012 0.000 0.977 241 T HN 0.734 nan 8.240 nan 0.000 0.527 242 N N 1.196 119.885 118.700 -0.018 0.000 2.610 242 N HA 0.320 5.061 4.740 0.002 0.000 0.309 242 N C -1.020 174.471 175.510 -0.033 0.000 1.536 242 N CA -0.254 52.786 53.050 -0.017 0.000 0.954 242 N CB 0.555 39.031 38.487 -0.018 0.000 1.310 242 N HN 0.306 nan 8.380 nan 0.000 0.502 243 c N -0.898 117.686 118.600 -0.027 0.000 2.698 243 c HA 0.695 5.267 4.570 0.002 0.000 0.309 243 c C 1.382 175.458 174.090 -0.023 0.000 1.186 243 c CA -0.700 55.611 56.329 -0.031 0.000 1.474 243 c CB 1.463 43.956 42.510 -0.028 0.000 2.020 243 c HN 0.509 nan 8.230 nan 0.000 0.474 244 G N 1.067 109.847 108.800 -0.033 0.000 3.387 244 G HA2 0.541 4.502 3.960 0.002 0.000 0.195 244 G HA3 0.541 4.502 3.960 0.002 0.000 0.195 244 G C 1.112 175.946 174.900 -0.110 0.000 1.853 244 G CA 0.795 45.861 45.100 -0.056 0.000 0.879 244 G HN 1.508 nan 8.290 nan 0.000 0.651 245 G N -0.716 107.986 108.800 -0.164 0.000 2.674 245 G HA2 -0.388 3.573 3.960 0.002 0.000 0.375 245 G HA3 -0.388 3.573 3.960 0.002 0.000 0.375 245 G C 1.261 175.978 174.900 -0.304 0.000 1.175 245 G CA 2.289 47.242 45.100 -0.244 0.000 0.925 245 G HN 1.285 nan 8.290 nan 0.000 0.606 246 T N -1.645 112.657 114.554 -0.421 0.000 3.004 246 T HA 0.350 4.702 4.350 0.002 0.000 0.266 246 T C 1.391 175.784 174.700 -0.512 0.000 0.986 246 T CA 0.665 62.479 62.100 -0.477 0.000 0.902 246 T CB 0.149 68.639 68.868 -0.630 0.000 1.118 246 T HN 0.373 nan 8.240 nan 0.000 0.522 247 Y N 1.407 121.516 120.300 -0.318 0.000 2.490 247 Y HA 0.498 5.049 4.550 0.002 0.000 0.281 247 Y C 1.241 177.096 175.900 -0.074 0.000 1.174 247 Y CA -0.540 57.427 58.100 -0.223 0.000 1.295 247 Y CB 0.071 38.417 38.460 -0.190 0.000 1.062 247 Y HN 0.081 nan 8.280 nan 0.000 0.522 248 S N -0.909 114.820 115.700 0.048 0.000 2.689 248 S HA 0.144 4.616 4.470 0.002 0.000 0.306 248 S C 1.269 175.893 174.600 0.040 0.000 1.104 248 S CA -0.764 57.457 58.200 0.035 0.000 0.973 248 S CB 1.844 65.043 63.200 -0.001 0.000 1.121 248 S HN 0.393 nan 8.310 nan 0.000 0.523 249 E N 0.556 120.777 120.200 0.035 0.000 2.072 249 E HA -0.156 4.195 4.350 0.002 0.000 0.191 249 E C -0.243 176.387 176.600 0.050 0.000 0.985 249 E CA 1.147 57.572 56.400 0.041 0.000 0.801 249 E CB 0.152 29.869 29.700 0.028 0.000 0.750 249 E HN 0.520 nan 8.360 nan 0.000 0.452 250 D N -0.909 119.519 120.400 0.046 0.000 2.505 250 D HA 0.113 4.754 4.640 0.002 0.000 0.250 250 D C 0.561 176.882 176.300 0.034 0.000 1.164 250 D CA -0.488 53.562 54.000 0.084 0.000 0.870 250 D CB 1.151 42.023 40.800 0.120 0.000 1.160 250 D HN -0.028 nan 8.370 nan 0.000 0.549 251 R N 2.521 122.983 120.500 -0.062 0.000 2.119 251 R HA -0.184 4.158 4.340 0.002 0.000 0.246 251 R C 0.705 176.838 176.300 -0.279 0.000 1.146 251 R CA 1.819 57.736 56.100 -0.306 0.000 0.962 251 R CB -0.179 29.715 30.300 -0.676 0.000 0.863 251 R HN 0.478 nan 8.270 nan 0.000 0.442 252 F N -0.572 119.379 119.950 0.001 0.000 2.732 252 F HA 0.333 4.861 4.527 0.002 0.000 0.303 252 F C 1.340 177.138 175.800 -0.003 0.000 1.110 252 F CA 0.075 58.074 58.000 -0.000 0.000 1.355 252 F CB 0.259 39.257 39.000 -0.003 0.000 1.081 252 F HN 0.032 nan 8.300 nan 0.000 0.565 253 A N 0.648 123.556 122.820 0.147 0.000 2.503 253 A HA 0.551 4.873 4.320 0.002 0.000 0.263 253 A C 1.204 178.816 177.584 0.046 0.000 1.360 253 A CA 0.276 52.364 52.037 0.085 0.000 0.969 253 A CB -1.244 17.794 19.000 0.064 0.000 1.000 253 A HN 0.295 nan 8.150 nan 0.000 0.530 254 G N -1.433 107.394 108.800 0.045 0.000 2.552 254 G HA2 0.429 4.390 3.960 0.002 0.000 0.324 254 G HA3 0.429 4.390 3.960 0.002 0.000 0.324 254 G C 0.480 175.412 174.900 0.053 0.000 1.217 254 G CA -0.587 44.530 45.100 0.028 0.000 0.989 254 G HN 0.174 nan 8.290 nan 0.000 0.490 255 K N -1.126 119.320 120.400 0.077 0.000 2.487 255 K HA 0.101 4.422 4.320 0.002 0.000 0.192 255 K C 0.196 176.846 176.600 0.082 0.000 1.027 255 K CA -0.039 56.313 56.287 0.107 0.000 1.054 255 K CB -0.049 32.583 32.500 0.220 0.000 0.824 255 K HN 0.289 nan 8.250 nan 0.000 0.510 256 c N 0.261 118.903 118.600 0.070 0.000 2.668 256 c HA 0.296 4.867 4.570 0.002 0.000 0.355 256 c C -0.695 173.429 174.090 0.057 0.000 1.277 256 c CA -0.997 55.361 56.329 0.049 0.000 1.787 256 c CB 1.512 44.040 42.510 0.029 0.000 2.233 256 c HN 0.285 nan 8.230 nan 0.000 0.495 257 D N 0.901 121.354 120.400 0.087 0.000 2.365 257 D HA 0.360 5.001 4.640 0.002 0.000 0.237 257 D C 0.689 177.071 176.300 0.136 0.000 1.190 257 D CA 0.228 54.307 54.000 0.131 0.000 0.867 257 D CB 1.563 42.486 40.800 0.205 0.000 1.050 257 D HN 0.659 nan 8.370 nan 0.000 0.491 258 A N 4.423 127.262 122.820 0.032 0.000 2.014 258 A HA -0.150 4.171 4.320 0.002 0.000 0.218 258 A C 1.567 179.169 177.584 0.031 0.000 1.163 258 A CA 0.994 53.006 52.037 -0.042 0.000 0.652 258 A CB 0.094 18.959 19.000 -0.225 0.000 0.808 258 A HN 0.512 nan 8.150 nan 0.000 0.449 259 N N -1.464 117.269 118.700 0.054 0.000 2.564 259 N HA 0.298 5.040 4.740 0.002 0.000 0.202 259 N C 1.225 176.676 175.510 -0.098 0.000 1.052 259 N CA 1.078 54.141 53.050 0.022 0.000 0.872 259 N CB -0.427 38.143 38.487 0.138 0.000 1.303 259 N HN 0.610 nan 8.380 nan 0.000 0.440 260 G N 0.831 109.625 108.800 -0.009 0.000 2.598 260 G HA2 -0.287 3.674 3.960 0.002 0.000 0.244 260 G HA3 -0.287 3.674 3.960 0.002 0.000 0.244 260 G C -0.524 174.245 174.900 -0.218 0.000 1.302 260 G CA -0.097 44.907 45.100 -0.160 0.000 0.903 260 G HN 0.477 nan 8.290 nan 0.000 0.575 261 c N 2.492 120.733 118.600 -0.598 0.000 2.223 261 c HA 0.619 5.190 4.570 0.002 0.000 0.324 261 c C -0.105 173.798 174.090 -0.312 0.000 1.196 261 c CA -0.198 55.799 56.329 -0.553 0.000 1.628 261 c CB -1.164 40.739 42.510 -1.012 0.000 2.229 261 c HN 0.806 nan 8.230 nan 0.000 0.486 262 D N 3.601 123.903 120.400 -0.163 0.000 2.192 262 D HA 0.223 4.865 4.640 0.002 0.000 0.246 262 D C -1.192 175.132 176.300 0.041 0.000 1.042 262 D CA -0.381 53.590 54.000 -0.048 0.000 0.847 262 D CB 0.990 41.778 40.800 -0.019 0.000 1.186 262 D HN 0.552 nan 8.370 nan 0.000 0.461 263 Y N 1.681 122.001 120.300 0.033 0.000 2.345 263 Y HA 0.272 4.823 4.550 0.002 0.000 0.331 263 Y C -0.628 175.277 175.900 0.009 0.000 0.959 263 Y CA -0.811 57.330 58.100 0.069 0.000 1.204 263 Y CB 1.225 39.776 38.460 0.152 0.000 1.135 263 Y HN 0.410 nan 8.280 nan 0.000 0.477 264 N N 7.572 126.217 118.700 -0.092 0.000 2.483 264 N HA 0.325 5.066 4.740 0.002 0.000 0.267 264 N C -2.550 172.831 175.510 -0.215 0.000 0.998 264 N CA -2.443 50.470 53.050 -0.229 0.000 0.918 264 N CB 2.402 40.805 38.487 -0.140 0.000 1.215 264 N HN 0.279 nan 8.380 nan 0.000 0.500 265 P HA -0.116 nan 4.420 nan 0.000 0.217 265 P C 0.779 178.092 177.300 0.022 0.000 1.148 265 P CA 1.050 64.124 63.100 -0.044 0.000 0.828 265 P CB 0.067 31.820 31.700 0.087 0.000 0.783 266 Y N -0.001 120.254 120.300 -0.075 0.000 2.286 266 Y HA -0.038 4.514 4.550 0.002 0.000 0.293 266 Y C 2.531 178.443 175.900 0.021 0.000 1.124 266 Y CA 1.195 59.293 58.100 -0.004 0.000 1.178 266 Y CB -0.267 38.191 38.460 -0.003 0.000 1.010 266 Y HN -0.257 nan 8.280 nan 0.000 0.536 267 R N -0.563 120.059 120.500 0.203 0.000 2.148 267 R HA -0.090 4.251 4.340 0.002 0.000 0.223 267 R C 1.504 178.037 176.300 0.390 0.000 1.088 267 R CA 1.111 57.331 56.100 0.199 0.000 0.985 267 R CB -0.042 30.288 30.300 0.051 0.000 0.880 267 R HN 0.288 nan 8.270 nan 0.000 0.451 268 M N -0.210 119.549 119.600 0.266 0.000 2.618 268 M HA 0.134 4.615 4.480 0.002 0.000 0.240 268 M C 0.440 176.901 176.300 0.267 0.000 1.123 268 M CA 0.828 56.384 55.300 0.426 0.000 1.060 268 M CB 0.582 33.115 32.600 -0.111 0.000 1.535 268 M HN 0.363 nan 8.290 nan 0.000 0.507 269 G N 2.652 111.468 108.800 0.026 0.000 2.842 269 G HA2 -0.171 3.790 3.960 0.002 0.000 0.242 269 G HA3 -0.171 3.790 3.960 0.002 0.000 0.242 269 G C -0.557 174.162 174.900 -0.303 0.000 1.135 269 G CA -0.630 44.268 45.100 -0.336 0.000 1.048 269 G HN 0.485 nan 8.290 nan 0.000 0.530 270 N N 0.775 119.311 118.700 -0.273 0.000 2.824 270 N HA 0.199 4.940 4.740 0.002 0.000 0.224 270 N C -2.373 172.996 175.510 -0.235 0.000 1.418 270 N CA -0.678 52.251 53.050 -0.202 0.000 0.743 270 N CB 2.400 40.824 38.487 -0.105 0.000 1.395 270 N HN 0.256 nan 8.380 nan 0.000 0.548 271 P HA 0.143 nan 4.420 nan 0.000 0.253 271 P C -0.012 177.259 177.300 -0.048 0.000 1.260 271 P CA 0.604 63.365 63.100 -0.564 0.000 0.800 271 P CB 0.614 31.888 31.700 -0.710 0.000 1.162 272 D N -1.680 118.719 120.400 -0.002 0.000 2.407 272 D HA 0.032 4.673 4.640 0.002 0.000 0.208 272 D C 1.247 177.617 176.300 0.116 0.000 1.083 272 D CA -0.091 53.938 54.000 0.048 0.000 0.844 272 D CB -0.092 40.715 40.800 0.012 0.000 0.967 272 D HN 0.058 nan 8.370 nan 0.000 0.506 273 F N 1.485 121.439 119.950 0.007 0.000 2.037 273 F HA -0.019 4.509 4.527 0.002 0.000 0.291 273 F C 0.523 176.342 175.800 0.030 0.000 1.137 273 F CA 0.707 58.722 58.000 0.025 0.000 1.178 273 F CB -0.303 38.745 39.000 0.080 0.000 0.995 273 F HN -0.176 nan 8.300 nan 0.000 0.472 274 Y N 0.556 120.761 120.300 -0.158 0.000 2.361 274 Y HA 0.534 5.085 4.550 0.002 0.000 0.332 274 Y C 0.099 175.915 175.900 -0.141 0.000 1.101 274 Y CA 0.023 57.953 58.100 -0.283 0.000 1.137 274 Y CB 1.100 39.571 38.460 0.018 0.000 1.207 274 Y HN 0.428 nan 8.280 nan 0.000 0.463 275 G N 3.696 112.123 108.800 -0.623 0.000 2.347 275 G HA2 0.057 4.019 3.960 0.002 0.000 0.321 275 G HA3 0.057 4.019 3.960 0.002 0.000 0.321 275 G C -1.911 172.681 174.900 -0.513 0.000 1.412 275 G CA -1.409 43.397 45.100 -0.490 0.000 0.990 275 G HN 0.627 nan 8.290 nan 0.000 0.637 276 K N 0.197 120.317 120.400 -0.467 0.000 2.412 276 K HA 0.443 4.764 4.320 0.002 0.000 0.281 276 K C 1.397 177.840 176.600 -0.261 0.000 1.027 276 K CA 1.048 57.126 56.287 -0.348 0.000 0.989 276 K CB 0.926 33.240 32.500 -0.310 0.000 0.935 276 K HN 2.128 nan 8.250 nan 0.000 0.475 277 G N 1.321 109.985 108.800 -0.226 0.000 2.184 277 G HA2 -0.278 3.683 3.960 0.002 0.000 0.264 277 G HA3 -0.278 3.683 3.960 0.002 0.000 0.264 277 G C 0.241 175.034 174.900 -0.177 0.000 0.975 277 G CA 0.364 45.361 45.100 -0.172 0.000 0.642 277 G HN 0.432 nan 8.290 nan 0.000 0.536 278 K N -0.226 120.031 120.400 -0.238 0.000 2.440 278 K HA 0.672 4.994 4.320 0.002 0.000 0.252 278 K C 1.970 178.414 176.600 -0.261 0.000 1.044 278 K CA 0.105 56.258 56.287 -0.224 0.000 0.962 278 K CB -0.544 31.804 32.500 -0.254 0.000 1.269 278 K HN -0.019 nan 8.250 nan 0.000 0.505 279 T N 0.506 114.915 114.554 -0.241 0.000 2.607 279 T HA -0.110 4.241 4.350 0.002 0.000 0.267 279 T C 0.629 175.073 174.700 -0.428 0.000 1.049 279 T CA 1.054 63.010 62.100 -0.240 0.000 1.162 279 T CB -0.135 68.682 68.868 -0.085 0.000 0.863 279 T HN 0.209 nan 8.240 nan 0.000 0.424 280 L N 3.192 123.947 121.223 -0.780 0.000 2.480 280 L HA 0.172 4.513 4.340 0.002 0.000 0.243 280 L C -0.202 176.156 176.870 -0.853 0.000 1.315 280 L CA -0.022 54.233 54.840 -0.975 0.000 1.231 280 L CB -0.921 40.170 42.059 -1.614 0.000 1.444 280 L HN 0.173 nan 8.230 nan 0.000 0.409 281 D N 1.798 121.859 120.400 -0.564 0.000 2.570 281 D HA -0.124 4.517 4.640 0.002 0.000 0.243 281 D C 1.189 177.189 176.300 -0.500 0.000 1.171 281 D CA 0.428 54.157 54.000 -0.453 0.000 0.879 281 D CB 1.095 41.726 40.800 -0.282 0.000 1.143 281 D HN 0.564 nan 8.370 nan 0.000 0.511 282 T N -0.198 114.016 114.554 -0.568 0.000 3.278 282 T HA 0.043 4.394 4.350 0.002 0.000 0.251 282 T C 1.155 175.733 174.700 -0.204 0.000 1.039 282 T CA -0.124 61.715 62.100 -0.435 0.000 0.935 282 T CB -0.205 68.230 68.868 -0.721 0.000 1.034 282 T HN 0.169 nan 8.240 nan 0.000 0.575 283 S N 0.736 116.325 115.700 -0.185 0.000 2.593 283 S HA 0.307 4.779 4.470 0.002 0.000 0.217 283 S C 0.731 175.288 174.600 -0.071 0.000 0.966 283 S CA -0.715 57.404 58.200 -0.134 0.000 0.914 283 S CB -0.058 63.061 63.200 -0.135 0.000 0.776 283 S HN 0.762 nan 8.310 nan 0.000 0.523 284 R N 0.586 121.078 120.500 -0.014 0.000 3.768 284 R HA 0.575 4.916 4.340 0.002 0.000 0.220 284 R C -1.270 175.045 176.300 0.024 0.000 1.021 284 R CA -1.039 55.057 56.100 -0.006 0.000 0.793 284 R CB 0.319 30.609 30.300 -0.016 0.000 1.507 284 R HN -0.111 nan 8.270 nan 0.000 0.397 285 K N 0.379 120.763 120.400 -0.025 0.000 2.130 285 K HA 0.542 4.864 4.320 0.002 0.000 0.268 285 K C -1.188 175.420 176.600 0.013 0.000 0.983 285 K CA -0.491 55.707 56.287 -0.147 0.000 0.893 285 K CB 0.756 33.177 32.500 -0.131 0.000 1.066 285 K HN 0.419 nan 8.250 nan 0.000 0.450 286 F N -1.802 118.092 119.950 -0.093 0.000 2.869 286 F HA 0.542 5.071 4.527 0.002 0.000 0.325 286 F C -0.611 175.077 175.800 -0.187 0.000 1.184 286 F CA -1.170 56.763 58.000 -0.111 0.000 0.951 286 F CB 1.209 40.166 39.000 -0.071 0.000 1.421 286 F HN 0.159 nan 8.300 nan 0.000 0.501 287 T N 0.848 115.398 114.554 -0.006 0.000 2.885 287 T HA 0.649 5.000 4.350 0.002 0.000 0.285 287 T C -1.263 173.172 174.700 -0.441 0.000 1.019 287 T CA -0.631 61.272 62.100 -0.329 0.000 1.010 287 T CB 1.999 70.625 68.868 -0.403 0.000 1.022 287 T HN 0.547 nan 8.240 nan 0.000 0.466 288 V N 3.443 122.813 119.914 -0.907 0.000 2.380 288 V HA 0.267 4.388 4.120 0.002 0.000 0.272 288 V C -0.183 175.278 176.094 -1.056 0.000 1.011 288 V CA -0.817 60.825 62.300 -1.096 0.000 0.826 288 V CB 1.124 32.066 31.823 -1.468 0.000 1.040 288 V HN 0.810 nan 8.190 nan 0.000 0.441 289 V N 2.585 121.910 119.914 -0.981 0.000 2.530 289 V HA 0.650 4.771 4.120 0.002 0.000 0.282 289 V C 0.417 175.821 176.094 -1.151 0.000 1.048 289 V CA -0.108 61.598 62.300 -0.991 0.000 0.997 289 V CB 1.074 32.325 31.823 -0.954 0.000 0.987 289 V HN 0.745 nan 8.190 nan 0.000 0.477 290 S N 4.140 119.399 115.700 -0.735 0.000 2.542 290 S HA 0.768 5.239 4.470 0.002 0.000 0.293 290 S C -0.493 173.733 174.600 -0.624 0.000 1.089 290 S CA -0.964 56.892 58.200 -0.572 0.000 0.961 290 S CB 2.136 65.072 63.200 -0.440 0.000 1.062 290 S HN 0.758 nan 8.310 nan 0.000 0.483 291 R N 1.086 121.343 120.500 -0.405 0.000 2.451 291 R HA 0.477 4.818 4.340 0.002 0.000 0.307 291 R C -1.759 174.437 176.300 -0.173 0.000 0.965 291 R CA -0.404 55.525 56.100 -0.285 0.000 0.865 291 R CB 0.818 31.208 30.300 0.150 0.000 1.174 291 R HN 0.654 nan 8.270 nan 0.000 0.455 292 F N 3.283 123.388 119.950 0.258 0.000 2.332 292 F HA 0.390 4.919 4.527 0.002 0.000 0.368 292 F C 0.032 175.943 175.800 0.186 0.000 1.110 292 F CA -0.789 57.346 58.000 0.225 0.000 1.087 292 F CB 1.472 40.589 39.000 0.194 0.000 1.235 292 F HN 0.310 nan 8.300 nan 0.000 0.470 293 E N 0.719 121.120 120.200 0.335 0.000 2.367 293 E HA 0.232 4.583 4.350 0.002 0.000 0.273 293 E C -1.237 175.492 176.600 0.215 0.000 0.903 293 E CA -1.438 55.099 56.400 0.228 0.000 0.764 293 E CB 1.754 31.551 29.700 0.162 0.000 1.252 293 E HN 0.482 nan 8.360 nan 0.000 0.446 294 E N 1.591 121.889 120.200 0.164 0.000 3.072 294 E HA -0.205 4.146 4.350 0.002 0.000 0.241 294 E C -0.781 175.891 176.600 0.120 0.000 0.962 294 E CA 0.657 57.143 56.400 0.143 0.000 0.955 294 E CB -0.543 29.215 29.700 0.096 0.000 0.899 294 E HN 0.555 nan 8.360 nan 0.000 0.547 295 N N 3.018 121.828 118.700 0.183 0.000 2.716 295 N HA -0.233 4.508 4.740 0.002 0.000 0.250 295 N C -1.364 174.024 175.510 -0.204 0.000 1.033 295 N CA 1.359 54.366 53.050 -0.071 0.000 0.727 295 N CB -0.350 38.032 38.487 -0.175 0.000 0.950 295 N HN 0.451 nan 8.380 nan 0.000 0.541 296 K N 0.127 120.596 120.400 0.115 0.000 2.580 296 K HA 0.409 4.730 4.320 0.002 0.000 0.258 296 K C -1.800 174.963 176.600 0.271 0.000 0.936 296 K CA -0.564 55.793 56.287 0.116 0.000 0.852 296 K CB 1.312 33.847 32.500 0.059 0.000 1.329 296 K HN 0.002 nan 8.250 nan 0.000 0.430 297 L N 1.526 122.912 121.223 0.272 0.000 2.441 297 L HA 0.409 4.751 4.340 0.002 0.000 0.270 297 L C -0.192 176.895 176.870 0.361 0.000 0.973 297 L CA -0.302 54.741 54.840 0.339 0.000 0.842 297 L CB 1.905 44.114 42.059 0.249 0.000 1.239 297 L HN 0.440 nan 8.230 nan 0.000 0.406 298 S N 2.330 118.270 115.700 0.399 0.000 2.537 298 S HA 0.755 5.226 4.470 0.002 0.000 0.301 298 S C -1.071 173.776 174.600 0.413 0.000 1.092 298 S CA -0.443 57.982 58.200 0.376 0.000 1.048 298 S CB 1.587 64.926 63.200 0.232 0.000 1.053 298 S HN 0.636 nan 8.310 nan 0.000 0.501 299 Q N 2.340 122.329 119.800 0.316 0.000 2.331 299 Q HA 0.632 4.973 4.340 0.002 0.000 0.272 299 Q C -2.048 174.002 176.000 0.083 0.000 1.062 299 Q CA -0.739 55.020 55.803 -0.072 0.000 0.806 299 Q CB 1.491 29.975 28.738 -0.422 0.000 1.312 299 Q HN 0.811 nan 8.270 nan 0.000 0.431 300 Y N 0.224 120.339 120.300 -0.309 0.000 2.597 300 Y HA 0.700 5.251 4.550 0.002 0.000 0.340 300 Y C -1.512 174.148 175.900 -0.399 0.000 1.097 300 Y CA -1.308 56.666 58.100 -0.211 0.000 1.037 300 Y CB 1.151 39.543 38.460 -0.114 0.000 1.305 300 Y HN 0.413 nan 8.280 nan 0.000 0.463 301 F N 1.371 121.333 119.950 0.020 0.000 2.541 301 F HA 0.727 5.256 4.527 0.002 0.000 0.331 301 F C -0.219 175.484 175.800 -0.161 0.000 1.057 301 F CA -1.182 56.749 58.000 -0.116 0.000 0.975 301 F CB 1.823 40.761 39.000 -0.104 0.000 1.246 301 F HN 0.310 nan 8.300 nan 0.000 0.484 302 I N 2.239 122.826 120.570 0.028 0.000 2.517 302 I HA 0.299 4.470 4.170 0.002 0.000 0.280 302 I C -1.159 174.968 176.117 0.018 0.000 1.061 302 I CA -0.356 60.911 61.300 -0.055 0.000 1.091 302 I CB 1.524 39.403 38.000 -0.203 0.000 1.205 302 I HN 0.482 nan 8.210 nan 0.000 0.459 303 Q N 4.516 124.317 119.800 0.002 0.000 2.289 303 Q HA 0.247 4.588 4.340 0.002 0.000 0.270 303 Q C -1.265 174.728 176.000 -0.013 0.000 1.038 303 Q CA -0.512 55.295 55.803 0.007 0.000 0.812 303 Q CB 2.331 31.040 28.738 -0.048 0.000 1.300 303 Q HN 0.631 nan 8.270 nan 0.000 0.427 304 D N 2.258 122.660 120.400 0.004 0.000 2.746 304 D HA -0.196 4.445 4.640 0.002 0.000 0.236 304 D C 0.710 177.025 176.300 0.024 0.000 1.129 304 D CA 1.860 55.861 54.000 0.003 0.000 0.691 304 D CB -1.224 39.563 40.800 -0.021 0.000 1.077 304 D HN 1.050 nan 8.370 nan 0.000 0.432 305 G N -0.935 107.896 108.800 0.052 0.000 2.220 305 G HA2 -0.406 3.555 3.960 0.002 0.000 0.269 305 G HA3 -0.406 3.555 3.960 0.002 0.000 0.269 305 G C 0.384 175.374 174.900 0.150 0.000 0.977 305 G CA 0.644 45.805 45.100 0.102 0.000 0.634 305 G HN 0.577 nan 8.290 nan 0.000 0.539 306 R N 0.037 120.571 120.500 0.057 0.000 2.604 306 R HA 0.494 4.835 4.340 0.002 0.000 0.287 306 R C 0.001 176.185 176.300 -0.193 0.000 0.970 306 R CA -0.933 55.156 56.100 -0.018 0.000 0.946 306 R CB 1.186 31.465 30.300 -0.035 0.000 1.127 306 R HN -0.016 nan 8.270 nan 0.000 0.473 307 K N 2.872 122.981 120.400 -0.486 0.000 2.336 307 K HA 0.110 4.431 4.320 0.002 0.000 0.290 307 K C -0.488 175.978 176.600 -0.224 0.000 1.067 307 K CA 0.091 56.001 56.287 -0.629 0.000 0.962 307 K CB 0.133 32.070 32.500 -0.939 0.000 1.008 307 K HN 0.385 nan 8.250 nan 0.000 0.467 308 I N 3.908 124.434 120.570 -0.074 0.000 2.307 308 I HA 0.089 4.261 4.170 0.002 0.000 0.289 308 I C 0.513 176.754 176.117 0.207 0.000 1.021 308 I CA -0.326 61.025 61.300 0.086 0.000 1.224 308 I CB 1.257 39.324 38.000 0.112 0.000 1.376 308 I HN 0.445 nan 8.210 nan 0.000 0.470 309 E N 4.635 124.917 120.200 0.137 0.000 2.376 309 E HA 0.434 4.785 4.350 0.002 0.000 0.254 309 E C -0.767 175.949 176.600 0.193 0.000 1.213 309 E CA -0.343 56.139 56.400 0.137 0.000 0.945 309 E CB 0.885 30.603 29.700 0.031 0.000 1.057 309 E HN 0.356 nan 8.360 nan 0.000 0.479 310 I N 3.237 123.885 120.570 0.130 0.000 2.339 310 I HA 0.219 4.390 4.170 0.002 0.000 0.290 310 I C -2.137 173.880 176.117 -0.167 0.000 0.994 310 I CA -2.181 59.110 61.300 -0.014 0.000 1.191 310 I CB 1.315 39.481 38.000 0.277 0.000 1.343 310 I HN 0.299 nan 8.210 nan 0.000 0.458 311 P HA 0.133 nan 4.420 nan 0.000 0.267 311 P C -2.628 174.643 177.300 -0.049 0.000 1.200 311 P CA -0.993 61.960 63.100 -0.246 0.000 0.772 311 P CB -0.252 31.226 31.700 -0.370 0.000 0.855 312 P HA 0.330 nan 4.420 nan 0.000 0.276 312 P C -2.654 174.685 177.300 0.064 0.000 1.261 312 P CA -1.981 61.177 63.100 0.096 0.000 0.800 312 P CB -0.865 30.864 31.700 0.048 0.000 1.066 313 P HA 0.163 nan 4.420 nan 0.000 0.292 313 P C 0.933 178.211 177.300 -0.036 0.000 1.283 313 P CA -0.212 62.909 63.100 0.034 0.000 0.835 313 P CB 0.403 32.184 31.700 0.135 0.000 1.017 314 T N -1.621 112.792 114.554 -0.237 0.000 2.821 314 T HA -0.091 4.260 4.350 0.002 0.000 0.267 314 T C 0.420 174.977 174.700 -0.237 0.000 1.046 314 T CA 0.326 62.230 62.100 -0.326 0.000 1.139 314 T CB -1.001 67.524 68.868 -0.573 0.000 0.871 314 T HN 0.311 nan 8.240 nan 0.000 0.454 315 W N 2.407 123.696 121.300 -0.019 0.000 2.187 315 W HA 0.444 5.105 4.660 0.002 0.000 0.348 315 W C 0.726 177.233 176.519 -0.020 0.000 1.282 315 W CA -0.934 56.405 57.345 -0.010 0.000 1.271 315 W CB 0.100 29.557 29.460 -0.005 0.000 1.170 315 W HN -0.057 nan 8.180 nan 0.000 0.583 316 E N 0.716 121.055 120.200 0.232 0.000 2.384 316 E HA 0.294 4.646 4.350 0.002 0.000 0.266 316 E C 1.068 177.737 176.600 0.115 0.000 1.012 316 E CA 0.896 57.374 56.400 0.130 0.000 0.901 316 E CB 0.834 30.594 29.700 0.099 0.000 0.967 316 E HN 0.629 nan 8.360 nan 0.000 0.435 317 G N 3.194 112.035 108.800 0.069 0.000 2.232 317 G HA2 -0.251 3.710 3.960 0.002 0.000 0.226 317 G HA3 -0.251 3.710 3.960 0.002 0.000 0.226 317 G C 0.375 175.288 174.900 0.023 0.000 0.996 317 G CA 0.153 45.275 45.100 0.037 0.000 0.626 317 G HN 0.447 nan 8.290 nan 0.000 0.509 318 M N 1.851 121.476 119.600 0.042 0.000 2.318 318 M HA 0.429 4.910 4.480 0.002 0.000 0.347 318 M C -2.067 174.259 176.300 0.043 0.000 1.175 318 M CA -1.710 53.607 55.300 0.029 0.000 1.075 318 M CB 1.089 33.720 32.600 0.052 0.000 1.614 318 M HN -0.053 nan 8.290 nan 0.000 0.456 319 P HA 0.044 nan 4.420 nan 0.000 0.268 319 P C -0.753 176.579 177.300 0.053 0.000 1.208 319 P CA 0.112 63.237 63.100 0.042 0.000 0.777 319 P CB 0.246 31.971 31.700 0.042 0.000 0.875 320 N N 0.050 118.772 118.700 0.037 0.000 2.715 320 N HA 0.149 4.891 4.740 0.002 0.000 0.254 320 N C -0.427 175.104 175.510 0.035 0.000 1.306 320 N CA -0.039 53.029 53.050 0.031 0.000 0.956 320 N CB -0.187 38.310 38.487 0.016 0.000 1.296 320 N HN 0.353 nan 8.380 nan 0.000 0.512 321 S N -1.887 113.850 115.700 0.063 0.000 2.586 321 S HA 0.134 4.606 4.470 0.002 0.000 0.277 321 S C 0.585 175.236 174.600 0.085 0.000 1.131 321 S CA -0.729 57.501 58.200 0.051 0.000 0.848 321 S CB 0.610 63.823 63.200 0.022 0.000 1.091 321 S HN 0.110 nan 8.310 nan 0.000 0.453 322 S N 1.512 117.214 115.700 0.003 0.000 2.470 322 S HA 0.146 4.617 4.470 0.002 0.000 0.225 322 S C 0.469 174.760 174.600 -0.514 0.000 1.006 322 S CA 0.082 58.152 58.200 -0.217 0.000 0.934 322 S CB -0.650 62.425 63.200 -0.208 0.000 0.778 322 S HN 0.823 nan 8.310 nan 0.000 0.517 323 E N 0.891 120.988 120.200 -0.173 0.000 2.422 323 E HA 0.242 4.593 4.350 0.002 0.000 0.260 323 E C -0.816 175.765 176.600 -0.032 0.000 1.108 323 E CA -0.063 56.288 56.400 -0.081 0.000 0.943 323 E CB 0.473 30.173 29.700 0.000 0.000 0.961 323 E HN 0.263 nan 8.360 nan 0.000 0.443 324 I N 2.437 123.030 120.570 0.038 0.000 2.316 324 I HA 0.057 4.228 4.170 0.002 0.000 0.286 324 I C 0.282 176.506 176.117 0.178 0.000 1.107 324 I CA -0.014 61.366 61.300 0.134 0.000 1.219 324 I CB 0.311 38.347 38.000 0.059 0.000 1.455 324 I HN 0.454 nan 8.210 nan 0.000 0.498 325 T N 1.960 116.493 114.554 -0.036 0.000 2.952 325 T HA 0.458 4.810 4.350 0.002 0.000 0.286 325 T C -1.896 172.501 174.700 -0.504 0.000 1.024 325 T CA -2.181 59.665 62.100 -0.425 0.000 1.029 325 T CB 1.887 70.620 68.868 -0.226 0.000 1.094 325 T HN 0.036 nan 8.240 nan 0.000 0.515 326 P HA -0.175 nan 4.420 nan 0.000 0.218 326 P C 1.095 178.400 177.300 0.008 0.000 1.152 326 P CA 1.375 64.352 63.100 -0.204 0.000 0.857 326 P CB 0.049 31.632 31.700 -0.195 0.000 0.787 327 E N -0.632 119.540 120.200 -0.047 0.000 2.023 327 E HA -0.164 4.187 4.350 0.002 0.000 0.196 327 E C 2.090 178.719 176.600 0.048 0.000 1.003 327 E CA 0.894 57.297 56.400 0.006 0.000 0.809 327 E CB -1.329 28.364 29.700 -0.012 0.000 0.755 327 E HN 0.136 nan 8.360 nan 0.000 0.449 328 L N 0.294 121.555 121.223 0.063 0.000 2.012 328 L HA -0.170 4.171 4.340 0.002 0.000 0.210 328 L C 0.940 177.870 176.870 0.099 0.000 1.073 328 L CA 1.370 56.261 54.840 0.086 0.000 0.748 328 L CB -0.268 41.877 42.059 0.143 0.000 0.891 328 L HN 0.294 nan 8.230 nan 0.000 0.431 329 c N 0.169 118.887 118.600 0.196 0.000 2.389 329 c HA 0.116 4.688 4.570 0.002 0.000 0.416 329 c C 1.935 176.200 174.090 0.292 0.000 1.304 329 c CA 0.350 56.848 56.329 0.281 0.000 1.675 329 c CB -1.926 40.878 42.510 0.491 0.000 1.989 329 c HN 0.606 nan 8.230 nan 0.000 0.591 330 S N -1.235 114.568 115.700 0.170 0.000 2.663 330 S HA -0.018 4.453 4.470 0.002 0.000 0.247 330 S C 1.322 175.972 174.600 0.083 0.000 1.074 330 S CA 0.660 58.938 58.200 0.129 0.000 0.955 330 S CB -0.268 62.986 63.200 0.091 0.000 0.901 330 S HN 0.610 nan 8.310 nan 0.000 0.505 331 T N -0.807 113.771 114.554 0.039 0.000 2.987 331 T HA 0.296 4.647 4.350 0.002 0.000 0.248 331 T C 1.792 176.424 174.700 -0.114 0.000 0.997 331 T CA 0.349 62.440 62.100 -0.016 0.000 1.013 331 T CB -0.374 68.480 68.868 -0.024 0.000 1.077 331 T HN 0.190 nan 8.240 nan 0.000 0.483 332 M N -0.028 119.449 119.600 -0.205 0.000 2.144 332 M HA -0.013 4.468 4.480 0.002 0.000 0.260 332 M C 1.687 177.669 176.300 -0.529 0.000 1.067 332 M CA 1.790 56.750 55.300 -0.567 0.000 1.095 332 M CB -0.457 31.797 32.600 -0.577 0.000 1.365 332 M HN 0.304 nan 8.290 nan 0.000 0.406 333 F N 1.474 121.316 119.950 -0.180 0.000 2.163 333 F HA -0.212 4.316 4.527 0.002 0.000 0.297 333 F C 2.292 178.077 175.800 -0.025 0.000 1.094 333 F CA 1.740 59.719 58.000 -0.035 0.000 1.290 333 F CB -0.276 38.739 39.000 0.025 0.000 1.017 333 F HN 0.420 nan 8.300 nan 0.000 0.483 334 D N -0.519 119.967 120.400 0.144 0.000 2.350 334 D HA -0.110 4.531 4.640 0.002 0.000 0.216 334 D C 1.778 178.091 176.300 0.022 0.000 0.968 334 D CA 0.897 54.945 54.000 0.080 0.000 0.894 334 D CB -0.510 40.322 40.800 0.053 0.000 0.909 334 D HN 0.228 nan 8.370 nan 0.000 0.520 335 V N -0.534 119.346 119.914 -0.056 0.000 2.788 335 V HA 0.010 4.131 4.120 0.002 0.000 0.241 335 V C 1.573 177.662 176.094 -0.010 0.000 1.083 335 V CA 0.331 62.577 62.300 -0.090 0.000 1.103 335 V CB -0.326 31.360 31.823 -0.228 0.000 0.800 335 V HN 0.010 nan 8.190 nan 0.000 0.476 336 F N 0.498 120.288 119.950 -0.266 0.000 2.771 336 F HA 0.190 4.718 4.527 0.002 0.000 0.299 336 F C 1.367 177.088 175.800 -0.131 0.000 1.177 336 F CA -0.278 57.539 58.000 -0.305 0.000 1.450 336 F CB -1.444 37.298 39.000 -0.431 0.000 1.114 336 F HN 0.220 nan 8.300 nan 0.000 0.587 337 N N 2.585 121.371 118.700 0.143 0.000 2.691 337 N HA -0.242 4.499 4.740 0.002 0.000 0.277 337 N C -0.460 175.154 175.510 0.173 0.000 1.029 337 N CA 0.850 53.980 53.050 0.133 0.000 0.798 337 N CB -0.642 37.885 38.487 0.066 0.000 0.922 337 N HN 0.333 nan 8.380 nan 0.000 0.562 338 D N 0.028 120.635 120.400 0.346 0.000 2.552 338 D HA 0.205 4.846 4.640 0.002 0.000 0.239 338 D C -0.166 176.300 176.300 0.277 0.000 1.139 338 D CA -0.585 53.645 54.000 0.384 0.000 0.914 338 D CB 1.538 42.656 40.800 0.530 0.000 1.461 338 D HN 0.106 nan 8.370 nan 0.000 0.462 339 R N 1.534 122.066 120.500 0.053 0.000 2.614 339 R HA -0.130 4.211 4.340 0.002 0.000 0.335 339 R C -0.002 175.972 176.300 -0.543 0.000 0.859 339 R CA 0.397 56.372 56.100 -0.208 0.000 1.123 339 R CB -0.347 29.741 30.300 -0.352 0.000 0.887 339 R HN 0.303 nan 8.270 nan 0.000 0.407 340 N N 2.924 121.267 118.700 -0.593 0.000 2.807 340 N HA -0.021 4.720 4.740 0.002 0.000 0.259 340 N C 0.967 176.243 175.510 -0.389 0.000 1.149 340 N CA -0.483 52.050 53.050 -0.863 0.000 1.042 340 N CB 0.386 38.594 38.487 -0.465 0.000 1.367 340 N HN 0.376 nan 8.380 nan 0.000 0.516 341 R N 2.125 122.447 120.500 -0.297 0.000 2.112 341 R HA -0.190 4.151 4.340 0.002 0.000 0.242 341 R C 1.325 177.660 176.300 0.059 0.000 1.137 341 R CA 1.510 57.618 56.100 0.013 0.000 0.944 341 R CB -1.041 29.362 30.300 0.171 0.000 0.857 341 R HN 0.585 nan 8.270 nan 0.000 0.435 342 F N 1.871 121.760 119.950 -0.101 0.000 2.045 342 F HA -0.322 4.206 4.527 0.002 0.000 0.297 342 F C 2.387 178.157 175.800 -0.049 0.000 1.114 342 F CA 2.495 60.467 58.000 -0.048 0.000 1.207 342 F CB -1.034 37.968 39.000 0.003 0.000 0.964 342 F HN 0.389 nan 8.300 nan 0.000 0.486 343 E N 0.289 120.478 120.200 -0.019 0.000 2.058 343 E HA -0.280 4.071 4.350 0.002 0.000 0.194 343 E C 1.873 178.409 176.600 -0.106 0.000 0.997 343 E CA 1.921 58.262 56.400 -0.097 0.000 0.801 343 E CB -0.674 28.998 29.700 -0.047 0.000 0.746 343 E HN 0.728 nan 8.360 nan 0.000 0.450 344 E N 0.849 121.004 120.200 -0.076 0.000 2.204 344 E HA -0.124 4.227 4.350 0.002 0.000 0.194 344 E C 2.265 178.832 176.600 -0.054 0.000 0.989 344 E CA 1.392 57.756 56.400 -0.059 0.000 0.824 344 E CB -0.189 29.484 29.700 -0.046 0.000 0.756 344 E HN 0.415 nan 8.360 nan 0.000 0.477 345 V N -1.818 118.059 119.914 -0.063 0.000 3.573 345 V HA 0.364 4.485 4.120 0.002 0.000 0.270 345 V C 1.131 177.162 176.094 -0.105 0.000 1.221 345 V CA 0.277 62.541 62.300 -0.060 0.000 1.163 345 V CB -0.338 31.465 31.823 -0.033 0.000 0.847 345 V HN 0.313 nan 8.190 nan 0.000 0.468 346 G N -0.783 107.929 108.800 -0.146 0.000 2.618 346 G HA2 0.322 4.283 3.960 0.002 0.000 0.180 346 G HA3 0.322 4.283 3.960 0.002 0.000 0.180 346 G C 0.632 175.383 174.900 -0.248 0.000 1.092 346 G CA -0.159 44.849 45.100 -0.152 0.000 0.856 346 G HN 1.733 nan 8.290 nan 0.000 0.496 347 G N -0.290 108.286 108.800 -0.374 0.000 2.522 347 G HA2 -0.132 3.829 3.960 0.002 0.000 0.436 347 G HA3 -0.132 3.829 3.960 0.002 0.000 0.436 347 G C 0.950 175.432 174.900 -0.696 0.000 1.353 347 G CA 0.710 45.475 45.100 -0.558 0.000 0.917 347 G HN 1.135 nan 8.290 nan 0.000 0.527 348 F N 0.360 120.041 119.950 -0.449 0.000 2.269 348 F HA -0.015 4.513 4.527 0.002 0.000 0.301 348 F C 2.672 178.427 175.800 -0.076 0.000 1.082 348 F CA 2.135 60.058 58.000 -0.129 0.000 1.360 348 F CB -0.042 39.014 39.000 0.093 0.000 1.041 348 F HN 0.581 nan 8.300 nan 0.000 0.512 349 E N 0.377 120.625 120.200 0.079 0.000 2.021 349 E HA -0.298 4.054 4.350 0.002 0.000 0.200 349 E C 2.120 178.712 176.600 -0.015 0.000 1.015 349 E CA 1.651 58.077 56.400 0.043 0.000 0.824 349 E CB -0.535 29.170 29.700 0.008 0.000 0.762 349 E HN 0.283 nan 8.360 nan 0.000 0.454 350 Q N -0.286 119.459 119.800 -0.091 0.000 2.082 350 Q HA -0.194 4.147 4.340 0.002 0.000 0.211 350 Q C 2.120 178.065 176.000 -0.092 0.000 1.002 350 Q CA 1.850 57.590 55.803 -0.105 0.000 0.868 350 Q CB -0.743 27.898 28.738 -0.162 0.000 0.931 350 Q HN 0.361 nan 8.270 nan 0.000 0.414 351 L N 0.504 121.635 121.223 -0.153 0.000 2.079 351 L HA -0.195 4.146 4.340 0.002 0.000 0.210 351 L C 1.443 178.308 176.870 -0.009 0.000 1.081 351 L CA 1.986 56.760 54.840 -0.110 0.000 0.752 351 L CB -0.920 40.964 42.059 -0.292 0.000 0.896 351 L HN 0.348 nan 8.230 nan 0.000 0.433 352 N N -0.636 118.101 118.700 0.062 0.000 2.025 352 N HA -0.232 4.509 4.740 0.002 0.000 0.194 352 N C 1.626 177.164 175.510 0.048 0.000 1.044 352 N CA 1.546 54.660 53.050 0.105 0.000 0.851 352 N CB -0.217 38.342 38.487 0.120 0.000 1.036 352 N HN 0.496 nan 8.380 nan 0.000 0.422 353 N N 0.858 119.569 118.700 0.019 0.000 2.036 353 N HA -0.199 4.543 4.740 0.002 0.000 0.195 353 N C 1.787 177.291 175.510 -0.011 0.000 1.037 353 N CA 1.365 54.416 53.050 0.000 0.000 0.855 353 N CB -0.245 38.233 38.487 -0.015 0.000 1.033 353 N HN 0.242 nan 8.380 nan 0.000 0.423 354 A N 1.356 124.163 122.820 -0.022 0.000 2.024 354 A HA -0.090 4.231 4.320 0.002 0.000 0.220 354 A C 2.079 179.637 177.584 -0.043 0.000 1.164 354 A CA 0.994 53.011 52.037 -0.034 0.000 0.643 354 A CB -0.576 18.405 19.000 -0.032 0.000 0.806 354 A HN 0.256 nan 8.150 nan 0.000 0.451 355 L N -1.809 119.399 121.223 -0.023 0.000 2.610 355 L HA 0.044 4.385 4.340 0.002 0.000 0.232 355 L C 2.155 179.011 176.870 -0.023 0.000 1.149 355 L CA 0.410 55.228 54.840 -0.036 0.000 0.872 355 L CB -0.134 41.949 42.059 0.039 0.000 0.992 355 L HN 0.285 nan 8.230 nan 0.000 0.447 356 R N -1.515 118.975 120.500 -0.015 0.000 2.365 356 R HA 0.159 4.500 4.340 0.002 0.000 0.223 356 R C 0.132 176.415 176.300 -0.028 0.000 0.899 356 R CA -0.118 55.975 56.100 -0.011 0.000 1.059 356 R CB 0.753 31.055 30.300 0.004 0.000 1.086 356 R HN -0.030 nan 8.270 nan 0.000 0.522 357 V N 3.719 123.610 119.914 -0.040 0.000 2.508 357 V HA 0.167 4.288 4.120 0.002 0.000 0.281 357 V C -2.195 173.871 176.094 -0.048 0.000 1.041 357 V CA -1.764 60.513 62.300 -0.038 0.000 1.016 357 V CB 1.102 32.904 31.823 -0.035 0.000 0.984 357 V HN -0.008 nan 8.190 nan 0.000 0.478 358 P HA 0.331 nan 4.420 nan 0.000 0.276 358 P C -0.577 176.717 177.300 -0.010 0.000 1.264 358 P CA 0.143 63.224 63.100 -0.032 0.000 0.769 358 P CB 0.414 32.097 31.700 -0.027 0.000 0.840 359 M N 1.573 121.180 119.600 0.011 0.000 2.761 359 M HA 0.514 4.995 4.480 0.002 0.000 0.305 359 M C -0.439 175.970 176.300 0.182 0.000 1.235 359 M CA -1.345 53.995 55.300 0.067 0.000 0.850 359 M CB 1.768 34.413 32.600 0.075 0.000 1.744 359 M HN -0.132 nan 8.290 nan 0.000 0.480 360 V N 1.819 121.794 119.914 0.102 0.000 2.539 360 V HA 0.401 4.522 4.120 0.002 0.000 0.292 360 V C -0.643 175.492 176.094 0.068 0.000 1.045 360 V CA -0.746 61.574 62.300 0.034 0.000 0.945 360 V CB 1.692 33.319 31.823 -0.327 0.000 0.993 360 V HN 0.600 nan 8.190 nan 0.000 0.464 361 L N 6.265 127.538 121.223 0.083 0.000 2.343 361 L HA 0.743 5.085 4.340 0.002 0.000 0.275 361 L C -0.520 176.183 176.870 -0.279 0.000 1.056 361 L CA 0.306 54.990 54.840 -0.260 0.000 0.804 361 L CB 1.715 43.585 42.059 -0.316 0.000 1.203 361 L HN 0.428 nan 8.230 nan 0.000 0.440 362 V N 5.164 124.775 119.914 -0.505 0.000 2.709 362 V HA 0.570 4.691 4.120 0.002 0.000 0.308 362 V C -0.324 175.463 176.094 -0.511 0.000 1.062 362 V CA -0.513 61.513 62.300 -0.457 0.000 0.901 362 V CB 1.828 33.244 31.823 -0.677 0.000 1.003 362 V HN 0.842 nan 8.190 nan 0.000 0.425 363 M N 3.438 122.748 119.600 -0.483 0.000 2.535 363 M HA 0.828 5.310 4.480 0.002 0.000 0.314 363 M C -0.384 175.809 176.300 -0.179 0.000 1.153 363 M CA -0.061 54.788 55.300 -0.751 0.000 0.924 363 M CB 2.452 34.151 32.600 -1.501 0.000 1.710 363 M HN 0.902 nan 8.290 nan 0.000 0.451 364 S N 1.913 117.695 115.700 0.136 0.000 2.611 364 S HA 0.824 5.295 4.470 0.002 0.000 0.270 364 S C -1.546 173.419 174.600 0.608 0.000 1.131 364 S CA -0.951 57.470 58.200 0.369 0.000 0.826 364 S CB 1.142 64.493 63.200 0.252 0.000 1.095 364 S HN 0.843 nan 8.310 nan 0.000 0.461 365 I N 1.935 122.858 120.570 0.588 0.000 2.775 365 I HA 0.733 4.904 4.170 0.002 0.000 0.295 365 I C -2.041 174.502 176.117 0.710 0.000 1.287 365 I CA -0.268 61.374 61.300 0.570 0.000 1.029 365 I CB 1.914 40.155 38.000 0.401 0.000 1.282 365 I HN 1.011 nan 8.210 nan 0.000 0.426 366 W N 5.018 126.531 121.300 0.354 0.000 3.064 366 W HA 0.392 5.054 4.660 0.002 0.000 0.328 366 W C -2.340 174.412 176.519 0.388 0.000 1.210 366 W CA -0.912 56.683 57.345 0.417 0.000 1.178 366 W CB 0.104 29.778 29.460 0.355 0.000 1.416 366 W HN 0.491 nan 8.180 nan 0.000 0.568 367 D N -0.044 120.696 120.400 0.566 0.000 2.392 367 D HA 0.416 5.057 4.640 0.002 0.000 0.246 367 D C -1.172 175.419 176.300 0.485 0.000 1.013 367 D CA -0.469 53.736 54.000 0.341 0.000 0.993 367 D CB 1.641 42.754 40.800 0.521 0.000 1.219 367 D HN 0.164 nan 8.370 nan 0.000 0.538 368 D N -1.326 119.262 120.400 0.313 0.000 2.462 368 D HA 0.189 4.830 4.640 0.002 0.000 0.249 368 D C 0.067 176.646 176.300 0.465 0.000 1.117 368 D CA -0.432 53.867 54.000 0.498 0.000 0.900 368 D CB 0.196 41.209 40.800 0.356 0.000 1.039 368 D HN 0.332 nan 8.370 nan 0.000 0.516 369 H N 1.911 121.216 119.070 0.391 0.000 2.387 369 H HA -0.105 4.452 4.556 0.002 0.000 0.299 369 H C 0.866 176.286 175.328 0.153 0.000 1.090 369 H CA 1.543 57.731 56.048 0.233 0.000 1.332 369 H CB 0.039 29.911 29.762 0.183 0.000 1.386 369 H HN 0.483 nan 8.280 nan 0.000 0.516 370 Y N -0.992 119.485 120.300 0.295 0.000 2.286 370 Y HA 0.160 4.711 4.550 0.002 0.000 0.293 370 Y C 1.957 177.976 175.900 0.198 0.000 1.124 370 Y CA 1.074 59.295 58.100 0.201 0.000 1.178 370 Y CB 0.355 38.898 38.460 0.137 0.000 1.010 370 Y HN 0.219 nan 8.280 nan 0.000 0.536 371 A N -1.068 121.981 122.820 0.382 0.000 2.596 371 A HA 0.231 4.552 4.320 0.002 0.000 0.276 371 A C 0.234 177.967 177.584 0.247 0.000 0.962 371 A CA -0.158 52.084 52.037 0.341 0.000 1.010 371 A CB -0.940 18.287 19.000 0.377 0.000 1.220 371 A HN 0.463 nan 8.150 nan 0.000 0.549 372 N N -0.639 118.182 118.700 0.201 0.000 2.708 372 N HA -0.285 4.456 4.740 0.002 0.000 0.251 372 N C 0.508 176.000 175.510 -0.029 0.000 1.017 372 N CA 0.492 53.592 53.050 0.083 0.000 0.742 372 N CB -0.923 37.592 38.487 0.046 0.000 0.943 372 N HN 0.562 nan 8.380 nan 0.000 0.539 373 M N -1.946 117.633 119.600 -0.036 0.000 2.797 373 M HA -0.268 4.213 4.480 0.002 0.000 0.171 373 M C 0.788 176.705 176.300 -0.638 0.000 0.647 373 M CA 0.988 56.033 55.300 -0.426 0.000 0.598 373 M CB -1.146 31.140 32.600 -0.524 0.000 2.180 373 M HN 0.481 nan 8.290 nan 0.000 0.429 374 L N -0.830 120.223 121.223 -0.282 0.000 2.131 374 L HA -0.185 4.157 4.340 0.002 0.000 0.210 374 L C 2.326 178.984 176.870 -0.353 0.000 1.092 374 L CA 1.931 56.638 54.840 -0.222 0.000 0.759 374 L CB -1.043 41.057 42.059 0.069 0.000 0.903 374 L HN 0.782 nan 8.230 nan 0.000 0.435 375 W N 0.899 121.817 121.300 -0.636 0.000 2.331 375 W HA -0.238 4.423 4.660 0.002 0.000 0.291 375 W C 1.942 178.283 176.519 -0.297 0.000 1.214 375 W CA 1.080 57.999 57.345 -0.710 0.000 1.228 375 W CB -0.789 28.150 29.460 -0.869 0.000 1.135 375 W HN 0.258 nan 8.180 nan 0.000 0.537 376 L N 2.134 122.568 121.223 -1.315 0.000 2.298 376 L HA 0.108 4.449 4.340 0.002 0.000 0.209 376 L C 1.282 177.756 176.870 -0.660 0.000 1.084 376 L CA 2.504 56.605 54.840 -1.233 0.000 0.816 376 L CB -0.553 40.409 42.059 -1.828 0.000 0.967 376 L HN -0.046 nan 8.230 nan 0.000 0.460 377 D N -2.120 117.936 120.400 -0.572 0.000 2.539 377 D HA 0.195 4.836 4.640 0.002 0.000 0.232 377 D C 0.402 176.489 176.300 -0.354 0.000 1.256 377 D CA 0.542 54.287 54.000 -0.424 0.000 0.810 377 D CB 0.002 40.557 40.800 -0.407 0.000 1.090 377 D HN 0.360 nan 8.370 nan 0.000 0.519 378 S N -0.450 115.088 115.700 -0.270 0.000 3.728 378 S HA 0.579 5.050 4.470 0.002 0.000 0.253 378 S C -0.363 174.187 174.600 -0.084 0.000 1.032 378 S CA -0.786 57.310 58.200 -0.174 0.000 1.323 378 S CB 0.395 63.529 63.200 -0.110 0.000 1.223 378 S HN -0.035 nan 8.310 nan 0.000 0.728 379 I N 1.518 122.082 120.570 -0.011 0.000 2.312 379 I HA 0.501 4.672 4.170 0.002 0.000 0.290 379 I C -1.324 174.865 176.117 0.120 0.000 1.008 379 I CA -0.007 61.317 61.300 0.040 0.000 1.226 379 I CB 0.565 38.580 38.000 0.024 0.000 1.371 379 I HN 0.580 nan 8.210 nan 0.000 0.468 380 Y N 8.730 129.011 120.300 -0.032 0.000 2.441 380 Y HA 0.559 5.110 4.550 0.002 0.000 0.334 380 Y C -2.668 173.223 175.900 -0.015 0.000 1.061 380 Y CA -2.075 56.026 58.100 0.002 0.000 1.032 380 Y CB 2.263 40.752 38.460 0.049 0.000 1.266 380 Y HN 0.387 nan 8.280 nan 0.000 0.441 381 P HA 0.250 nan 4.420 nan 0.000 0.277 381 P C -2.402 174.770 177.300 -0.214 0.000 1.240 381 P CA -1.403 61.368 63.100 -0.549 0.000 0.798 381 P CB 1.294 32.695 31.700 -0.498 0.000 0.979 382 P HA -0.259 nan 4.420 nan 0.000 0.214 382 P C 1.270 178.533 177.300 -0.062 0.000 1.169 382 P CA 1.647 64.707 63.100 -0.067 0.000 0.908 382 P CB -0.145 31.528 31.700 -0.045 0.000 0.791 383 E N -0.258 119.898 120.200 -0.074 0.000 2.661 383 E HA -0.311 4.040 4.350 0.002 0.000 0.250 383 E C 1.700 178.279 176.600 -0.034 0.000 1.059 383 E CA 2.448 58.816 56.400 -0.053 0.000 1.381 383 E CB -1.191 28.471 29.700 -0.064 0.000 1.255 383 E HN 0.366 nan 8.360 nan 0.000 0.469 384 K N 0.675 121.054 120.400 -0.035 0.000 2.494 384 K HA 0.070 4.391 4.320 0.002 0.000 0.244 384 K C -0.204 176.387 176.600 -0.016 0.000 1.137 384 K CA 0.966 57.240 56.287 -0.021 0.000 0.872 384 K CB 0.598 33.087 32.500 -0.019 0.000 1.456 384 K HN 0.303 nan 8.250 nan 0.000 0.435 385 E N -2.150 118.039 120.200 -0.018 0.000 8.065 385 E HA -0.081 4.270 4.350 0.002 0.000 0.516 385 E C -0.053 176.552 176.600 0.009 0.000 1.187 385 E CA 0.588 56.985 56.400 -0.005 0.000 2.395 385 E CB -1.438 28.263 29.700 0.003 0.000 0.949 385 E HN 0.827 nan 8.360 nan 0.000 0.262 386 G N 1.898 110.714 108.800 0.026 0.000 2.141 386 G HA2 -0.264 3.697 3.960 0.002 0.000 0.231 386 G HA3 -0.264 3.697 3.960 0.002 0.000 0.231 386 G C -0.049 174.886 174.900 0.057 0.000 0.984 386 G CA 0.666 45.794 45.100 0.046 0.000 0.660 386 G HN 0.549 nan 8.290 nan 0.000 0.525 387 Q N 0.182 119.998 119.800 0.027 0.000 2.359 387 Q HA 0.532 4.874 4.340 0.002 0.000 0.275 387 Q C -2.585 173.377 176.000 -0.064 0.000 1.082 387 Q CA -2.250 53.553 55.803 0.001 0.000 0.849 387 Q CB 2.329 31.042 28.738 -0.041 0.000 1.377 387 Q HN 0.176 nan 8.270 nan 0.000 0.452 388 P HA -0.067 nan 4.420 nan 0.000 0.264 388 P C 0.479 177.211 177.300 -0.948 0.000 1.193 388 P CA 0.977 63.651 63.100 -0.711 0.000 0.763 388 P CB 0.268 31.553 31.700 -0.692 0.000 0.810 389 G N 2.603 110.685 108.800 -1.196 0.000 2.166 389 G HA2 -0.335 3.626 3.960 0.002 0.000 0.260 389 G HA3 -0.335 3.626 3.960 0.002 0.000 0.260 389 G C 1.059 175.561 174.900 -0.664 0.000 0.986 389 G CA 0.563 44.750 45.100 -1.522 0.000 0.683 389 G HN 0.727 nan 8.290 nan 0.000 0.527 390 A N 0.074 122.696 122.820 -0.330 0.000 1.841 390 A HA 0.563 4.884 4.320 0.002 0.000 0.214 390 A C 1.921 179.483 177.584 -0.036 0.000 1.195 390 A CA 2.111 54.065 52.037 -0.138 0.000 0.611 390 A CB -0.483 18.482 19.000 -0.060 0.000 0.835 390 A HN 2.085 nan 8.150 nan 0.000 0.443 391 A N -0.549 122.302 122.820 0.051 0.000 2.347 391 A HA 0.548 4.869 4.320 0.002 0.000 0.287 391 A C 0.806 178.504 177.584 0.191 0.000 1.199 391 A CA -0.373 51.746 52.037 0.137 0.000 0.851 391 A CB 0.101 19.257 19.000 0.260 0.000 1.118 391 A HN 0.486 nan 8.150 nan 0.000 0.525 392 R N 2.094 122.622 120.500 0.046 0.000 2.250 392 R HA 0.334 4.675 4.340 0.002 0.000 0.194 392 R C 0.960 177.091 176.300 -0.282 0.000 0.927 392 R CA 0.789 56.884 56.100 -0.009 0.000 1.052 392 R CB 0.722 30.964 30.300 -0.097 0.000 1.055 392 R HN 0.754 nan 8.270 nan 0.000 0.537 393 G N -0.951 107.488 108.800 -0.601 0.000 2.682 393 G HA2 0.167 4.129 3.960 0.002 0.000 0.290 393 G HA3 0.167 4.129 3.960 0.002 0.000 0.290 393 G C -0.991 173.354 174.900 -0.925 0.000 1.425 393 G CA -0.430 44.078 45.100 -0.987 0.000 0.807 393 G HN -0.136 nan 8.290 nan 0.000 0.482 394 D N -0.927 119.099 120.400 -0.623 0.000 2.346 394 D HA 0.086 4.727 4.640 0.002 0.000 0.206 394 D C 0.995 177.209 176.300 -0.144 0.000 1.001 394 D CA 0.093 53.962 54.000 -0.218 0.000 0.871 394 D CB 0.067 40.900 40.800 0.054 0.000 0.943 394 D HN 0.347 nan 8.370 nan 0.000 0.518 395 c N 3.802 122.248 118.600 -0.257 0.000 2.596 395 c HA 0.105 4.677 4.570 0.002 0.000 0.414 395 c C -1.743 172.231 174.090 -0.194 0.000 1.396 395 c CA -1.199 54.941 56.329 -0.314 0.000 1.698 395 c CB -0.063 42.182 42.510 -0.442 0.000 2.572 395 c HN 0.293 nan 8.230 nan 0.000 0.604 396 P HA 0.028 nan 4.420 nan 0.000 0.269 396 P C 0.712 177.964 177.300 -0.081 0.000 1.211 396 P CA 0.539 63.588 63.100 -0.085 0.000 0.781 396 P CB 0.281 31.943 31.700 -0.063 0.000 0.877 397 T N -3.387 111.140 114.554 -0.045 0.000 3.194 397 T HA -0.015 4.336 4.350 0.002 0.000 0.251 397 T C 1.004 175.695 174.700 -0.015 0.000 1.132 397 T CA 0.476 62.562 62.100 -0.023 0.000 1.028 397 T CB -0.589 68.276 68.868 -0.004 0.000 0.976 397 T HN 0.175 nan 8.240 nan 0.000 0.535 398 D N 1.825 122.208 120.400 -0.027 0.000 2.262 398 D HA 0.072 4.713 4.640 0.002 0.000 0.212 398 D C 1.296 177.582 176.300 -0.024 0.000 0.964 398 D CA 0.481 54.469 54.000 -0.020 0.000 0.875 398 D CB 0.231 41.019 40.800 -0.021 0.000 0.996 398 D HN 0.609 nan 8.370 nan 0.000 0.497 399 S N -1.645 114.028 115.700 -0.044 0.000 2.596 399 S HA 0.446 4.917 4.470 0.002 0.000 0.260 399 S C 1.382 175.954 174.600 -0.047 0.000 1.336 399 S CA 0.313 58.483 58.200 -0.050 0.000 0.993 399 S CB 1.647 64.789 63.200 -0.097 0.000 0.923 399 S HN 0.410 nan 8.310 nan 0.000 0.567 400 G N -0.962 107.814 108.800 -0.039 0.000 2.475 400 G HA2 -0.274 3.687 3.960 0.002 0.000 0.209 400 G HA3 -0.274 3.687 3.960 0.002 0.000 0.209 400 G C 0.175 175.076 174.900 0.000 0.000 1.127 400 G CA -0.300 44.779 45.100 -0.035 0.000 0.681 400 G HN 1.631 nan 8.290 nan 0.000 0.517 401 V N 3.765 123.675 119.914 -0.007 0.000 2.954 401 V HA -0.031 4.090 4.120 0.002 0.000 0.254 401 V C 0.133 176.212 176.094 -0.025 0.000 0.947 401 V CA 1.067 63.351 62.300 -0.027 0.000 1.154 401 V CB -0.438 31.373 31.823 -0.020 0.000 0.870 401 V HN 0.375 nan 8.190 nan 0.000 0.470 402 P HA -0.367 nan 4.420 nan 0.000 0.226 402 P C 1.714 179.035 177.300 0.035 0.000 1.154 402 P CA 2.664 65.753 63.100 -0.018 0.000 0.918 402 P CB 0.145 31.610 31.700 -0.391 0.000 0.790 403 A N -0.537 122.270 122.820 -0.022 0.000 1.865 403 A HA -0.273 4.048 4.320 0.002 0.000 0.217 403 A C 2.134 179.730 177.584 0.021 0.000 1.191 403 A CA 2.193 54.234 52.037 0.007 0.000 0.623 403 A CB -1.196 17.800 19.000 -0.006 0.000 0.826 403 A HN 0.291 nan 8.150 nan 0.000 0.444 404 E N 0.101 120.309 120.200 0.013 0.000 2.047 404 E HA -0.139 4.213 4.350 0.002 0.000 0.191 404 E C 2.055 178.677 176.600 0.037 0.000 0.987 404 E CA 1.651 58.054 56.400 0.004 0.000 0.799 404 E CB -0.631 29.063 29.700 -0.011 0.000 0.752 404 E HN 0.612 nan 8.360 nan 0.000 0.449 405 V N 0.091 120.070 119.914 0.108 0.000 2.407 405 V HA -0.227 3.894 4.120 0.002 0.000 0.248 405 V C 1.900 178.227 176.094 0.388 0.000 1.055 405 V CA 1.865 64.309 62.300 0.241 0.000 1.049 405 V CB -0.709 31.273 31.823 0.264 0.000 0.662 405 V HN 0.085 nan 8.190 nan 0.000 0.455 406 E N 0.944 121.321 120.200 0.295 0.000 2.204 406 E HA -0.040 4.311 4.350 0.002 0.000 0.195 406 E C 2.256 178.892 176.600 0.060 0.000 0.990 406 E CA 1.332 57.801 56.400 0.116 0.000 0.821 406 E CB -0.270 29.405 29.700 -0.042 0.000 0.750 406 E HN 0.742 nan 8.360 nan 0.000 0.477 407 A N 0.476 123.326 122.820 0.049 0.000 1.943 407 A HA -0.093 4.228 4.320 0.002 0.000 0.213 407 A C 2.011 179.581 177.584 -0.023 0.000 1.181 407 A CA 0.680 52.718 52.037 0.003 0.000 0.653 407 A CB -0.064 18.926 19.000 -0.016 0.000 0.833 407 A HN 0.151 nan 8.150 nan 0.000 0.451 408 Q N -1.695 118.055 119.800 -0.084 0.000 2.212 408 Q HA 0.110 4.451 4.340 0.002 0.000 0.199 408 Q C -0.506 175.304 176.000 -0.317 0.000 0.950 408 Q CA 0.589 56.223 55.803 -0.281 0.000 0.863 408 Q CB 0.114 28.526 28.738 -0.543 0.000 0.944 408 Q HN 0.601 nan 8.270 nan 0.000 0.465 409 F N 1.176 121.215 119.950 0.149 0.000 2.471 409 F HA 0.339 4.867 4.527 0.002 0.000 0.318 409 F C -1.894 174.086 175.800 0.299 0.000 1.308 409 F CA -1.802 56.300 58.000 0.171 0.000 1.162 409 F CB 1.679 40.751 39.000 0.120 0.000 1.383 409 F HN 0.119 nan 8.300 nan 0.000 0.552 410 P HA 0.052 nan 4.420 nan 0.000 0.252 410 P C 0.077 177.521 177.300 0.240 0.000 1.218 410 P CA 0.577 63.834 63.100 0.262 0.000 0.807 410 P CB 0.255 32.026 31.700 0.118 0.000 1.072 411 D N 0.296 120.830 120.400 0.223 0.000 2.340 411 D HA 0.170 4.811 4.640 0.002 0.000 0.220 411 D C 0.865 177.270 176.300 0.174 0.000 1.039 411 D CA -0.111 53.989 54.000 0.166 0.000 0.866 411 D CB -0.679 40.194 40.800 0.121 0.000 0.913 411 D HN 0.096 nan 8.370 nan 0.000 0.523 412 A N 1.322 124.292 122.820 0.249 0.000 2.584 412 A HA 0.264 4.585 4.320 0.002 0.000 0.239 412 A C 0.353 178.025 177.584 0.147 0.000 1.043 412 A CA 0.257 52.392 52.037 0.163 0.000 0.756 412 A CB -0.208 18.873 19.000 0.136 0.000 0.963 412 A HN 0.362 nan 8.150 nan 0.000 0.511 413 Q N 0.531 120.351 119.800 0.032 0.000 2.386 413 Q HA 0.689 5.030 4.340 0.002 0.000 0.274 413 Q C -1.509 174.428 176.000 -0.106 0.000 1.011 413 Q CA -0.890 54.916 55.803 0.005 0.000 0.867 413 Q CB 1.874 30.616 28.738 0.006 0.000 1.409 413 Q HN 0.972 nan 8.270 nan 0.000 0.395 414 V N 2.013 121.817 119.914 -0.184 0.000 2.735 414 V HA 0.829 4.951 4.120 0.002 0.000 0.310 414 V C -1.183 174.540 176.094 -0.618 0.000 1.061 414 V CA -0.453 61.583 62.300 -0.440 0.000 0.913 414 V CB 2.120 33.565 31.823 -0.630 0.000 1.005 414 V HN 0.926 nan 8.190 nan 0.000 0.428 415 V N 4.128 123.639 119.914 -0.673 0.000 2.378 415 V HA 0.735 4.856 4.120 0.002 0.000 0.288 415 V C -1.233 174.531 176.094 -0.551 0.000 1.016 415 V CA -0.621 61.370 62.300 -0.516 0.000 0.840 415 V CB 1.100 32.766 31.823 -0.262 0.000 0.994 415 V HN 0.876 nan 8.190 nan 0.000 0.431 416 W N 3.728 124.967 121.300 -0.102 0.000 2.478 416 W HA 0.861 5.522 4.660 0.002 0.000 0.318 416 W C 0.392 176.861 176.519 -0.082 0.000 1.062 416 W CA -0.109 57.161 57.345 -0.125 0.000 1.210 416 W CB 1.659 30.984 29.460 -0.225 0.000 1.325 416 W HN 0.953 nan 8.180 nan 0.000 0.496 417 S N 0.870 116.673 115.700 0.171 0.000 2.643 417 S HA 0.398 4.869 4.470 0.002 0.000 0.270 417 S C -0.210 174.477 174.600 0.145 0.000 1.166 417 S CA -0.967 57.302 58.200 0.115 0.000 0.815 417 S CB 1.204 64.435 63.200 0.052 0.000 1.139 417 S HN 0.671 nan 8.310 nan 0.000 0.472 418 N N 0.224 119.000 118.700 0.125 0.000 2.698 418 N HA -0.163 4.578 4.740 0.002 0.000 0.258 418 N C -0.642 174.978 175.510 0.183 0.000 0.978 418 N CA 0.658 53.790 53.050 0.136 0.000 0.777 418 N CB -1.621 36.933 38.487 0.112 0.000 0.907 418 N HN 0.690 nan 8.380 nan 0.000 0.543 419 I N 1.001 121.702 120.570 0.219 0.000 2.668 419 I HA -0.047 4.125 4.170 0.002 0.000 0.285 419 I C 0.987 177.287 176.117 0.305 0.000 1.168 419 I CA 0.586 62.035 61.300 0.248 0.000 1.424 419 I CB 0.284 38.416 38.000 0.219 0.000 1.377 419 I HN 0.077 nan 8.210 nan 0.000 0.560 420 R N 7.005 127.646 120.500 0.236 0.000 2.621 420 R HA 0.643 4.984 4.340 0.002 0.000 0.292 420 R C -1.305 175.156 176.300 0.268 0.000 0.969 420 R CA -0.767 55.467 56.100 0.223 0.000 0.887 420 R CB 2.603 32.916 30.300 0.021 0.000 1.180 420 R HN 0.485 nan 8.270 nan 0.000 0.450 421 F N 0.015 120.143 119.950 0.296 0.000 2.631 421 F HA 0.694 5.222 4.527 0.002 0.000 0.308 421 F C -0.127 175.827 175.800 0.258 0.000 1.097 421 F CA -0.355 57.824 58.000 0.298 0.000 0.952 421 F CB 2.835 42.099 39.000 0.440 0.000 1.307 421 F HN 0.711 nan 8.300 nan 0.000 0.450 422 G N 2.675 111.924 108.800 0.748 0.000 2.337 422 G HA2 0.297 4.259 3.960 0.002 0.000 0.298 422 G HA3 0.297 4.259 3.960 0.002 0.000 0.298 422 G C -3.412 171.693 174.900 0.342 0.000 1.335 422 G CA -1.005 44.326 45.100 0.384 0.000 0.875 422 G HN 0.316 nan 8.290 nan 0.000 0.579 423 P HA 0.257 nan 4.420 nan 0.000 0.271 423 P C 0.633 178.038 177.300 0.175 0.000 1.233 423 P CA -0.311 62.899 63.100 0.184 0.000 0.795 423 P CB 0.349 32.124 31.700 0.124 0.000 0.936 424 I N -0.269 120.393 120.570 0.152 0.000 2.752 424 I HA 0.118 4.289 4.170 0.002 0.000 0.287 424 I C 1.763 177.947 176.117 0.112 0.000 1.188 424 I CA 0.965 62.347 61.300 0.135 0.000 1.427 424 I CB -0.970 37.100 38.000 0.116 0.000 1.365 424 I HN 0.784 nan 8.210 nan 0.000 0.585 425 G N 4.114 112.985 108.800 0.119 0.000 2.217 425 G HA2 -0.318 3.643 3.960 0.002 0.000 0.246 425 G HA3 -0.318 3.643 3.960 0.002 0.000 0.246 425 G C 0.912 175.861 174.900 0.081 0.000 0.990 425 G CA 0.598 45.755 45.100 0.095 0.000 0.627 425 G HN 0.748 nan 8.290 nan 0.000 0.522 426 S N -0.233 115.521 115.700 0.089 0.000 2.478 426 S HA 0.107 4.578 4.470 0.002 0.000 0.222 426 S C 2.166 176.774 174.600 0.014 0.000 1.008 426 S CA 1.877 60.112 58.200 0.059 0.000 0.928 426 S CB -0.205 63.051 63.200 0.092 0.000 0.781 426 S HN 1.212 nan 8.310 nan 0.000 0.518 427 T N -2.116 112.445 114.554 0.012 0.000 3.033 427 T HA 0.320 4.671 4.350 0.002 0.000 0.248 427 T C -0.013 174.402 174.700 -0.476 0.000 1.040 427 T CA 0.043 62.050 62.100 -0.155 0.000 1.133 427 T CB -0.384 68.438 68.868 -0.076 0.000 0.895 427 T HN 0.428 nan 8.240 nan 0.000 0.465 428 Y N 0.456 120.779 120.300 0.039 0.000 2.492 428 Y HA 0.429 4.980 4.550 0.002 0.000 0.346 428 Y C 0.298 176.169 175.900 -0.049 0.000 0.997 428 Y CA -1.359 56.736 58.100 -0.007 0.000 1.025 428 Y CB 1.833 40.348 38.460 0.091 0.000 1.263 428 Y HN -0.065 nan 8.280 nan 0.000 0.454 429 D N 2.625 122.984 120.400 -0.068 0.000 2.332 429 D HA 0.028 4.670 4.640 0.002 0.000 0.244 429 D C -0.087 176.156 176.300 -0.095 0.000 1.136 429 D CA 0.382 54.322 54.000 -0.101 0.000 0.884 429 D CB -0.059 40.653 40.800 -0.147 0.000 0.906 429 D HN 0.343 nan 8.370 nan 0.000 0.520 430 F N 0.000 120.028 119.950 0.131 0.000 2.286 430 F HA 0.000 4.528 4.527 0.002 0.000 0.279 430 F CA 0.000 58.038 58.000 0.064 0.000 1.383 430 F CB 0.000 39.055 39.000 0.092 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574