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 2bfo_1_A DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPVX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRXXXXX XXXXXGDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMPP AVWEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.928 176.094 -0.277 0.000 1.182 6 V CA 0.000 62.165 62.300 -0.224 0.000 1.235 6 V CB 0.000 31.690 31.823 -0.222 0.000 1.184 7 P HA 0.352 nan 4.420 nan 0.000 0.271 7 P C -0.640 176.538 177.300 -0.204 0.000 1.218 7 P CA 0.052 62.961 63.100 -0.317 0.000 0.780 7 P CB 1.504 32.875 31.700 -0.549 0.000 0.901 8 V N 1.962 121.835 119.914 -0.067 0.000 2.532 8 V HA 0.642 4.763 4.120 0.001 0.000 0.295 8 V C 0.376 176.564 176.094 0.156 0.000 1.041 8 V CA -0.560 61.703 62.300 -0.062 0.000 0.926 8 V CB 1.351 33.120 31.823 -0.091 0.000 0.992 8 V HN 0.837 nan 8.190 nan 0.000 0.457 9 A N 4.453 127.331 122.820 0.096 0.000 2.374 9 A HA 0.799 5.120 4.320 0.001 0.000 0.305 9 A C -1.224 176.421 177.584 0.102 0.000 1.053 9 A CA -0.534 51.539 52.037 0.059 0.000 0.726 9 A CB 1.366 20.273 19.000 -0.154 0.000 1.229 9 A HN 0.823 nan 8.150 nan 0.000 0.431 10 L N 3.528 124.837 121.223 0.143 0.000 2.264 10 L HA 0.698 5.038 4.340 0.001 0.000 0.289 10 L C -1.050 175.884 176.870 0.106 0.000 1.044 10 L CA -0.090 54.847 54.840 0.162 0.000 0.807 10 L CB 1.386 43.566 42.059 0.202 0.000 1.192 10 L HN 0.368 nan 8.230 nan 0.000 0.425 11 V N 4.354 124.339 119.914 0.118 0.000 2.376 11 V HA 0.395 4.516 4.120 0.001 0.000 0.287 11 V C 0.345 176.525 176.094 0.144 0.000 1.015 11 V CA -0.378 61.978 62.300 0.094 0.000 0.834 11 V CB 1.424 33.294 31.823 0.078 0.000 1.001 11 V HN 0.910 nan 8.190 nan 0.000 0.428 12 T N 1.008 115.619 114.554 0.094 0.000 2.918 12 T HA 0.477 4.827 4.350 0.001 0.000 0.302 12 T C 1.119 175.959 174.700 0.235 0.000 1.045 12 T CA 0.410 62.577 62.100 0.113 0.000 1.114 12 T CB 1.254 70.041 68.868 -0.135 0.000 0.965 12 T HN 1.888 nan 8.240 nan 0.000 0.540 13 G N 1.182 110.270 108.800 0.479 0.000 2.356 13 G HA2 -0.054 3.906 3.960 0.001 0.000 0.296 13 G HA3 -0.054 3.906 3.960 0.001 0.000 0.296 13 G C 0.806 175.828 174.900 0.204 0.000 1.022 13 G CA 0.082 45.368 45.100 0.310 0.000 0.961 13 G HN 1.516 nan 8.290 nan 0.000 0.510 14 A N -0.702 122.244 122.820 0.209 0.000 2.169 14 A HA 0.573 4.893 4.320 0.001 0.000 0.212 14 A C 2.639 180.283 177.584 0.100 0.000 1.153 14 A CA 1.549 53.670 52.037 0.139 0.000 0.756 14 A CB -0.327 18.760 19.000 0.145 0.000 0.813 14 A HN 1.822 nan 8.150 nan 0.000 0.471 15 A N 0.428 123.311 122.820 0.104 0.000 1.908 15 A HA -0.042 4.278 4.320 0.001 0.000 0.218 15 A C 1.323 178.927 177.584 0.034 0.000 1.181 15 A CA 1.711 53.778 52.037 0.049 0.000 0.627 15 A CB -0.211 18.815 19.000 0.044 0.000 0.818 15 A HN 0.665 nan 8.150 nan 0.000 0.445 16 K N -3.825 116.606 120.400 0.051 0.000 2.367 16 K HA 0.630 4.951 4.320 0.001 0.000 0.272 16 K C 0.052 176.678 176.600 0.043 0.000 1.046 16 K CA -0.805 55.505 56.287 0.038 0.000 0.895 16 K CB 1.347 33.866 32.500 0.032 0.000 1.512 16 K HN 0.126 nan 8.250 nan 0.000 0.433 17 R N -0.812 119.709 120.500 0.034 0.000 3.835 17 R HA -0.275 4.065 4.340 0.001 0.000 0.455 17 R C 1.665 177.985 176.300 0.033 0.000 0.241 17 R CA 1.604 57.724 56.100 0.034 0.000 1.439 17 R CB -1.859 28.464 30.300 0.038 0.000 0.987 17 R HN 0.618 nan 8.270 nan 0.000 0.570 18 L N 0.113 121.355 121.223 0.032 0.000 2.046 18 L HA -0.129 4.212 4.340 0.001 0.000 0.208 18 L C 2.553 179.444 176.870 0.035 0.000 1.077 18 L CA 1.932 56.790 54.840 0.029 0.000 0.747 18 L CB -0.950 41.123 42.059 0.023 0.000 0.896 18 L HN 0.868 nan 8.230 nan 0.000 0.432 19 G N 0.191 109.019 108.800 0.047 0.000 2.440 19 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 19 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 19 G C 1.755 176.687 174.900 0.053 0.000 1.154 19 G CA 0.916 46.051 45.100 0.058 0.000 0.767 19 G HN 0.311 nan 8.290 nan 0.000 0.552 20 R N 0.174 120.702 120.500 0.047 0.000 2.073 20 R HA -0.046 4.294 4.340 0.001 0.000 0.234 20 R C 2.635 178.952 176.300 0.029 0.000 1.134 20 R CA 1.876 57.997 56.100 0.035 0.000 0.952 20 R CB -0.609 29.706 30.300 0.025 0.000 0.850 20 R HN 0.298 nan 8.270 nan 0.000 0.433 21 S N -0.028 115.689 115.700 0.028 0.000 2.382 21 S HA -0.064 4.407 4.470 0.001 0.000 0.228 21 S C 1.852 176.469 174.600 0.028 0.000 1.027 21 S CA 1.261 59.477 58.200 0.026 0.000 0.991 21 S CB -0.180 63.035 63.200 0.025 0.000 0.823 21 S HN 0.389 nan 8.310 nan 0.000 0.469 22 I N 1.258 121.844 120.570 0.025 0.000 2.252 22 I HA -0.132 4.039 4.170 0.001 0.000 0.245 22 I C 2.724 178.849 176.117 0.013 0.000 1.102 22 I CA 1.078 62.387 61.300 0.014 0.000 1.385 22 I CB -0.480 37.525 38.000 0.008 0.000 1.064 22 I HN 0.335 nan 8.210 nan 0.000 0.414 23 A N 0.532 123.370 122.820 0.030 0.000 1.902 23 A HA -0.218 4.102 4.320 0.001 0.000 0.217 23 A C 2.194 179.823 177.584 0.075 0.000 1.181 23 A CA 1.656 53.721 52.037 0.047 0.000 0.623 23 A CB -0.569 18.466 19.000 0.058 0.000 0.818 23 A HN 0.437 nan 8.150 nan 0.000 0.443 24 E N -0.623 119.610 120.200 0.055 0.000 2.051 24 E HA -0.117 4.234 4.350 0.001 0.000 0.192 24 E C 2.173 178.835 176.600 0.102 0.000 0.991 24 E CA 0.816 57.255 56.400 0.065 0.000 0.799 24 E CB -0.407 29.311 29.700 0.031 0.000 0.748 24 E HN 0.601 nan 8.360 nan 0.000 0.449 25 G N 1.421 110.262 108.800 0.069 0.000 2.446 25 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 25 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 25 G C 1.597 176.544 174.900 0.079 0.000 1.168 25 G CA 0.570 45.710 45.100 0.067 0.000 0.771 25 G HN 0.078 nan 8.290 nan 0.000 0.551 26 L N -0.481 120.766 121.223 0.040 0.000 2.083 26 L HA -0.119 4.221 4.340 0.001 0.000 0.209 26 L C 2.690 179.669 176.870 0.182 0.000 1.083 26 L CA 1.284 56.130 54.840 0.010 0.000 0.752 26 L CB -0.534 41.392 42.059 -0.222 0.000 0.899 26 L HN 0.317 nan 8.230 nan 0.000 0.433 27 H N 0.406 119.521 119.070 0.075 0.000 2.387 27 H HA -0.125 4.431 4.556 0.000 0.000 0.299 27 H C 2.057 177.426 175.328 0.069 0.000 1.090 27 H CA 1.529 57.622 56.048 0.075 0.000 1.332 27 H CB 0.368 30.157 29.762 0.046 0.000 1.386 27 H HN 0.326 nan 8.280 nan 0.000 0.516 28 A N 0.790 123.717 122.820 0.178 0.000 2.121 28 A HA -0.078 4.243 4.320 0.001 0.000 0.218 28 A C 1.954 179.572 177.584 0.057 0.000 1.154 28 A CA 1.049 53.155 52.037 0.115 0.000 0.679 28 A CB -0.038 19.028 19.000 0.110 0.000 0.795 28 A HN 0.356 nan 8.150 nan 0.000 0.458 29 E N -1.375 118.875 120.200 0.082 0.000 2.479 29 E HA 0.211 4.561 4.350 0.001 0.000 0.193 29 E C 1.183 177.767 176.600 -0.026 0.000 1.049 29 E CA 0.681 57.125 56.400 0.074 0.000 0.870 29 E CB 0.156 29.970 29.700 0.190 0.000 0.944 29 E HN 0.752 nan 8.360 nan 0.000 0.492 30 G N 0.713 109.457 108.800 -0.092 0.000 2.184 30 G HA2 -0.256 3.704 3.960 0.001 0.000 0.206 30 G HA3 -0.256 3.704 3.960 0.001 0.000 0.206 30 G C -0.113 174.613 174.900 -0.290 0.000 0.995 30 G CA -0.400 44.567 45.100 -0.223 0.000 0.651 30 G HN 0.203 nan 8.290 nan 0.000 0.511 31 Y N 1.475 121.637 120.300 -0.230 0.000 2.411 31 Y HA 0.477 5.027 4.550 0.001 0.000 0.333 31 Y C 1.099 176.808 175.900 -0.318 0.000 1.186 31 Y CA 0.539 58.500 58.100 -0.232 0.000 1.381 31 Y CB 0.976 39.352 38.460 -0.139 0.000 1.273 31 Y HN 0.448 nan 8.280 nan 0.000 0.546 32 A N 3.266 125.906 122.820 -0.300 0.000 2.363 32 A HA 0.579 4.899 4.320 0.001 0.000 0.270 32 A C -0.908 176.424 177.584 -0.419 0.000 1.121 32 A CA -0.541 51.162 52.037 -0.558 0.000 0.800 32 A CB 0.161 18.355 19.000 -1.343 0.000 1.052 32 A HN 0.527 nan 8.150 nan 0.000 0.493 33 V N 2.447 122.277 119.914 -0.139 0.000 2.407 33 V HA 0.226 4.346 4.120 0.001 0.000 0.291 33 V C -0.058 176.208 176.094 0.287 0.000 1.018 33 V CA -0.727 61.621 62.300 0.080 0.000 0.842 33 V CB 1.195 33.106 31.823 0.147 0.000 0.996 33 V HN 1.000 nan 8.190 nan 0.000 0.426 34 C N 7.723 127.226 119.300 0.339 0.000 2.322 34 C HA 0.505 4.965 4.460 0.001 0.000 0.343 34 C C 0.303 175.443 174.990 0.249 0.000 1.190 34 C CA -0.602 58.637 59.018 0.368 0.000 1.704 34 C CB -1.608 26.364 27.740 0.386 0.000 2.293 34 C HN 0.781 nan 8.230 nan 0.000 0.523 35 L N 8.110 129.468 121.223 0.225 0.000 2.295 35 L HA 0.329 4.670 4.340 0.001 0.000 0.288 35 L C 0.901 177.927 176.870 0.260 0.000 1.079 35 L CA 0.003 54.967 54.840 0.206 0.000 0.830 35 L CB -0.068 42.083 42.059 0.153 0.000 1.200 35 L HN 0.712 nan 8.230 nan 0.000 0.438 36 H N 4.813 123.991 119.070 0.179 0.000 2.511 36 H HA 0.369 4.925 4.556 0.001 0.000 0.346 36 H C -1.379 174.100 175.328 0.252 0.000 1.128 36 H CA -0.300 55.849 56.048 0.169 0.000 1.342 36 H CB 1.465 31.285 29.762 0.096 0.000 1.470 36 H HN 0.556 nan 8.280 nan 0.000 0.546 37 Y N 1.655 121.462 120.300 -0.823 0.000 2.609 37 Y HA 0.256 4.806 4.550 0.000 0.000 0.336 37 Y C 0.073 175.674 175.900 -0.499 0.000 1.129 37 Y CA -0.934 56.864 58.100 -0.502 0.000 1.040 37 Y CB 0.931 39.292 38.460 -0.165 0.000 1.310 37 Y HN 0.733 nan 8.280 nan 0.000 0.460 38 H N 1.161 120.109 119.070 -0.202 0.000 2.336 38 H HA 0.408 4.965 4.556 0.001 0.000 0.307 38 H C 0.782 176.143 175.328 0.056 0.000 1.056 38 H CA 0.349 56.323 56.048 -0.123 0.000 1.471 38 H CB 0.671 30.469 29.762 0.060 0.000 1.502 38 H HN 0.802 nan 8.280 nan 0.000 0.630 39 R N 0.001 120.503 120.500 0.003 0.000 2.344 39 R HA 0.209 4.549 4.340 0.001 0.000 0.209 39 R C 0.464 176.813 176.300 0.082 0.000 0.886 39 R CA 0.114 56.185 56.100 -0.048 0.000 1.040 39 R CB 0.851 31.057 30.300 -0.156 0.000 1.114 39 R HN -0.007 nan 8.270 nan 0.000 0.547 40 S N 1.455 117.238 115.700 0.138 0.000 3.513 40 S HA 0.203 4.673 4.470 0.001 0.000 0.209 40 S C 1.051 175.537 174.600 -0.190 0.000 1.446 40 S CA -0.191 58.017 58.200 0.014 0.000 1.150 40 S CB 0.833 64.050 63.200 0.028 0.000 1.266 40 S HN 0.350 nan 8.310 nan 0.000 0.502 41 A N 2.236 124.913 122.820 -0.238 0.000 1.883 41 A HA -0.064 4.256 4.320 0.001 0.000 0.217 41 A C 2.343 179.690 177.584 -0.396 0.000 1.186 41 A CA 1.774 53.456 52.037 -0.592 0.000 0.624 41 A CB -0.970 17.910 19.000 -0.200 0.000 0.822 41 A HN 0.693 nan 8.150 nan 0.000 0.444 42 A N -0.402 122.298 122.820 -0.200 0.000 1.902 42 A HA -0.127 4.194 4.320 0.001 0.000 0.217 42 A C 1.887 179.389 177.584 -0.138 0.000 1.181 42 A CA 1.948 53.902 52.037 -0.139 0.000 0.623 42 A CB -0.499 18.452 19.000 -0.082 0.000 0.818 42 A HN 0.530 nan 8.150 nan 0.000 0.443 43 E N 0.127 120.248 120.200 -0.130 0.000 2.072 43 E HA 0.009 4.360 4.350 0.001 0.000 0.191 43 E C 2.237 178.764 176.600 -0.122 0.000 0.985 43 E CA 1.250 57.592 56.400 -0.097 0.000 0.801 43 E CB -0.441 29.224 29.700 -0.058 0.000 0.750 43 E HN 0.578 nan 8.360 nan 0.000 0.452 44 A N 1.497 124.189 122.820 -0.213 0.000 1.858 44 A HA -0.222 4.099 4.320 0.001 0.000 0.216 44 A C 1.854 179.332 177.584 -0.177 0.000 1.190 44 A CA 1.732 53.635 52.037 -0.224 0.000 0.617 44 A CB -0.589 18.122 19.000 -0.481 0.000 0.827 44 A HN 0.163 nan 8.150 nan 0.000 0.443 45 N N 0.534 119.103 118.700 -0.219 0.000 2.166 45 N HA -0.097 4.643 4.740 0.001 0.000 0.186 45 N C 1.844 177.304 175.510 -0.083 0.000 1.019 45 N CA 1.471 54.442 53.050 -0.133 0.000 0.856 45 N CB -0.595 37.813 38.487 -0.131 0.000 0.993 45 N HN 0.490 nan 8.380 nan 0.000 0.426 46 A N 1.201 123.971 122.820 -0.084 0.000 1.902 46 A HA -0.088 4.233 4.320 0.001 0.000 0.217 46 A C 2.258 179.812 177.584 -0.050 0.000 1.181 46 A CA 0.949 52.951 52.037 -0.058 0.000 0.623 46 A CB -0.652 18.315 19.000 -0.055 0.000 0.818 46 A HN 0.233 nan 8.150 nan 0.000 0.443 47 L N -0.403 120.788 121.223 -0.054 0.000 2.027 47 L HA -0.078 4.262 4.340 0.001 0.000 0.206 47 L C 2.556 179.398 176.870 -0.047 0.000 1.074 47 L CA 2.555 57.367 54.840 -0.047 0.000 0.745 47 L CB -0.847 41.191 42.059 -0.035 0.000 0.898 47 L HN 0.321 nan 8.230 nan 0.000 0.433 48 S N -0.656 115.026 115.700 -0.030 0.000 2.365 48 S HA -0.264 4.206 4.470 0.001 0.000 0.225 48 S C 2.168 176.762 174.600 -0.010 0.000 1.039 48 S CA 1.538 59.736 58.200 -0.004 0.000 1.033 48 S CB -0.614 62.589 63.200 0.005 0.000 0.887 48 S HN 0.700 nan 8.310 nan 0.000 0.447 49 A N 0.384 123.193 122.820 -0.019 0.000 1.883 49 A HA -0.120 4.200 4.320 0.001 0.000 0.217 49 A C 2.405 179.977 177.584 -0.020 0.000 1.186 49 A CA 2.486 54.516 52.037 -0.013 0.000 0.624 49 A CB -1.700 17.289 19.000 -0.019 0.000 0.822 49 A HN 0.593 nan 8.150 nan 0.000 0.444 50 T N 0.585 115.115 114.554 -0.039 0.000 2.684 50 T HA -0.135 4.216 4.350 0.001 0.000 0.267 50 T C 1.825 176.472 174.700 -0.088 0.000 1.036 50 T CA 1.661 63.729 62.100 -0.053 0.000 1.148 50 T CB -0.454 68.377 68.868 -0.062 0.000 0.863 50 T HN 0.391 nan 8.240 nan 0.000 0.436 51 L N 0.998 122.131 121.223 -0.150 0.000 2.027 51 L HA -0.078 4.262 4.340 0.001 0.000 0.206 51 L C 2.609 179.450 176.870 -0.049 0.000 1.074 51 L CA 1.012 55.663 54.840 -0.314 0.000 0.745 51 L CB -0.659 41.130 42.059 -0.452 0.000 0.898 51 L HN 0.212 nan 8.230 nan 0.000 0.433 52 N N 0.375 119.096 118.700 0.035 0.000 2.289 52 N HA -0.138 4.603 4.740 0.001 0.000 0.184 52 N C 1.837 177.393 175.510 0.077 0.000 1.016 52 N CA 1.443 54.553 53.050 0.099 0.000 0.872 52 N CB -0.085 38.457 38.487 0.092 0.000 0.973 52 N HN 0.339 nan 8.380 nan 0.000 0.433 53 A N 1.463 124.306 122.820 0.039 0.000 1.897 53 A HA -0.058 4.262 4.320 0.001 0.000 0.215 53 A C 2.252 179.865 177.584 0.049 0.000 1.181 53 A CA 0.897 52.956 52.037 0.035 0.000 0.620 53 A CB -0.308 18.701 19.000 0.015 0.000 0.821 53 A HN 0.206 nan 8.150 nan 0.000 0.443 54 R N -1.479 119.053 120.500 0.054 0.000 2.120 54 R HA 0.026 4.366 4.340 0.001 0.000 0.234 54 R C 0.900 177.274 176.300 0.124 0.000 1.123 54 R CA 1.266 57.419 56.100 0.088 0.000 0.975 54 R CB -0.021 30.348 30.300 0.115 0.000 0.866 54 R HN 0.387 nan 8.270 nan 0.000 0.446 55 R N 0.317 120.913 120.500 0.160 0.000 2.605 55 R HA 0.234 4.574 4.340 0.001 0.000 0.291 55 R C -2.876 173.517 176.300 0.155 0.000 1.226 55 R CA -1.907 54.280 56.100 0.146 0.000 0.981 55 R CB 1.614 32.004 30.300 0.150 0.000 1.215 55 R HN -0.173 nan 8.270 nan 0.000 0.428 56 P HA -0.033 nan 4.420 nan 0.000 0.264 56 P C -0.583 176.824 177.300 0.179 0.000 1.183 56 P CA 0.534 63.711 63.100 0.128 0.000 0.763 56 P CB 0.442 32.199 31.700 0.094 0.000 0.807 57 N N 1.461 120.296 118.700 0.225 0.000 2.727 57 N HA -0.193 4.547 4.740 0.001 0.000 0.249 57 N C 0.063 175.868 175.510 0.492 0.000 1.048 57 N CA 1.169 54.435 53.050 0.360 0.000 0.714 57 N CB -1.466 37.229 38.487 0.347 0.000 0.959 57 N HN 0.329 nan 8.380 nan 0.000 0.544 58 S N -2.180 113.751 115.700 0.385 0.000 2.554 58 S HA 0.685 5.156 4.470 0.001 0.000 0.226 58 S C 0.339 175.180 174.600 0.402 0.000 0.980 58 S CA 0.186 58.577 58.200 0.318 0.000 0.939 58 S CB 0.799 64.166 63.200 0.278 0.000 0.832 58 S HN 0.804 nan 8.310 nan 0.000 0.486 59 A N 1.364 124.499 122.820 0.526 0.000 2.566 59 A HA 0.776 5.096 4.320 0.001 0.000 0.297 59 A C -0.887 176.878 177.584 0.302 0.000 1.059 59 A CA -0.980 51.316 52.037 0.431 0.000 0.691 59 A CB 0.967 20.096 19.000 0.214 0.000 1.282 59 A HN 0.895 nan 8.150 nan 0.000 0.401 60 I N -1.353 119.361 120.570 0.241 0.000 3.191 60 I HA 0.952 5.123 4.170 0.001 0.000 0.313 60 I C -0.505 175.656 176.117 0.074 0.000 1.193 60 I CA -0.708 60.585 61.300 -0.012 0.000 0.968 60 I CB 2.485 40.267 38.000 -0.363 0.000 1.262 60 I HN 0.782 nan 8.210 nan 0.000 0.456 61 T N 0.602 115.186 114.554 0.051 0.000 2.886 61 T HA 0.803 5.154 4.350 0.001 0.000 0.292 61 T C -0.928 173.875 174.700 0.172 0.000 1.012 61 T CA -0.635 61.557 62.100 0.153 0.000 0.982 61 T CB 1.740 70.697 68.868 0.148 0.000 1.018 61 T HN 0.592 nan 8.240 nan 0.000 0.451 62 V N 2.873 122.902 119.914 0.191 0.000 2.709 62 V HA 0.574 4.694 4.120 0.001 0.000 0.308 62 V C -0.538 175.426 176.094 -0.217 0.000 1.062 62 V CA -0.888 61.449 62.300 0.063 0.000 0.901 62 V CB 1.880 33.750 31.823 0.079 0.000 1.003 62 V HN 0.975 nan 8.190 nan 0.000 0.425 63 Q N 2.497 122.052 119.800 -0.409 0.000 2.230 63 Q HA 0.823 5.163 4.340 0.001 0.000 0.253 63 Q C -0.723 175.093 176.000 -0.305 0.000 0.919 63 Q CA -0.332 54.962 55.803 -0.849 0.000 0.908 63 Q CB 1.889 30.209 28.738 -0.697 0.000 1.245 63 Q HN 1.066 nan 8.270 nan 0.000 0.437 64 A N 3.407 126.100 122.820 -0.212 0.000 2.560 64 A HA 0.258 4.579 4.320 0.001 0.000 0.300 64 A C -1.577 176.088 177.584 0.136 0.000 1.062 64 A CA -0.768 51.318 52.037 0.083 0.000 0.767 64 A CB 1.072 20.189 19.000 0.195 0.000 1.288 64 A HN 0.663 nan 8.150 nan 0.000 0.396 65 D N 2.259 122.656 120.400 -0.005 0.000 2.317 65 D HA 0.390 5.031 4.640 0.001 0.000 0.252 65 D C 0.535 176.760 176.300 -0.126 0.000 1.174 65 D CA -0.065 53.740 54.000 -0.324 0.000 0.866 65 D CB 0.723 41.434 40.800 -0.150 0.000 1.127 65 D HN 0.412 nan 8.370 nan 0.000 0.467 66 L N 2.498 123.641 121.223 -0.132 0.000 2.628 66 L HA 0.105 4.446 4.340 0.001 0.000 0.229 66 L C 1.218 178.100 176.870 0.021 0.000 1.137 66 L CA -0.246 54.581 54.840 -0.021 0.000 0.909 66 L CB -0.126 41.915 42.059 -0.030 0.000 1.137 66 L HN 0.283 nan 8.230 nan 0.000 0.470 67 S N 0.850 116.546 115.700 -0.008 0.000 2.568 67 S HA -0.073 4.398 4.470 0.001 0.000 0.282 67 S C 0.734 175.390 174.600 0.094 0.000 1.338 67 S CA -0.360 57.876 58.200 0.060 0.000 1.045 67 S CB 0.395 63.632 63.200 0.062 0.000 0.873 67 S HN 0.348 nan 8.310 nan 0.000 0.516 68 N N 3.010 121.787 118.700 0.127 0.000 3.127 68 N HA 0.164 4.905 4.740 0.001 0.000 0.317 68 N C -0.606 174.972 175.510 0.112 0.000 1.242 68 N CA -0.116 53.020 53.050 0.144 0.000 1.203 68 N CB -0.736 37.845 38.487 0.156 0.000 1.462 68 N HN 0.498 nan 8.380 nan 0.000 0.546 69 V N -1.713 118.256 119.914 0.092 0.000 2.925 69 V HA 0.865 4.985 4.120 0.001 0.000 0.311 69 V C 0.198 176.328 176.094 0.059 0.000 1.104 69 V CA -1.621 60.723 62.300 0.072 0.000 0.954 69 V CB 1.093 32.957 31.823 0.069 0.000 1.022 69 V HN 0.226 nan 8.190 nan 0.000 0.427 70 A N 2.532 125.381 122.820 0.048 0.000 2.462 70 A HA 0.678 4.998 4.320 0.001 0.000 0.243 70 A C 0.666 178.270 177.584 0.034 0.000 1.076 70 A CA 0.541 52.599 52.037 0.035 0.000 0.773 70 A CB 0.003 19.020 19.000 0.029 0.000 1.010 70 A HN 1.711 nan 8.150 nan 0.000 0.493 71 T N -0.667 113.903 114.554 0.027 0.000 2.950 71 T HA 0.703 5.054 4.350 0.001 0.000 0.288 71 T C 0.238 174.951 174.700 0.021 0.000 1.035 71 T CA -0.162 61.955 62.100 0.029 0.000 1.028 71 T CB 1.286 70.173 68.868 0.031 0.000 1.109 71 T HN 1.712 nan 8.240 nan 0.000 0.514 72 A N 2.446 125.280 122.820 0.023 0.000 2.567 72 A HA 0.414 4.734 4.320 0.001 0.000 0.240 72 A C -2.071 175.519 177.584 0.011 0.000 1.053 72 A CA -0.847 51.200 52.037 0.017 0.000 0.755 72 A CB -1.272 17.740 19.000 0.019 0.000 0.978 72 A HN 0.721 nan 8.150 nan 0.000 0.507 73 P HA 0.132 nan 4.420 nan 0.000 0.257 73 P C 0.597 177.899 177.300 0.002 0.000 1.162 73 P CA 0.280 63.382 63.100 0.002 0.000 0.762 73 P CB -0.116 31.585 31.700 0.002 0.000 0.753 82 P HA 0.343 nan 4.420 nan 0.000 0.269 82 P C -0.316 176.985 177.300 0.001 0.000 1.209 82 P CA -0.160 62.944 63.100 0.006 0.000 0.776 82 P CB 0.689 32.395 31.700 0.011 0.000 0.876 83 V N 2.763 122.677 119.914 -0.000 0.000 2.432 83 V HA 0.223 4.343 4.120 0.001 0.000 0.275 83 V C 0.939 177.030 176.094 -0.006 0.000 1.043 83 V CA -0.355 61.939 62.300 -0.011 0.000 0.925 83 V CB 0.701 32.515 31.823 -0.015 0.000 0.985 83 V HN 0.732 nan 8.190 nan 0.000 0.466 84 T N 2.492 117.035 114.554 -0.017 0.000 2.882 84 T HA 0.292 4.642 4.350 0.001 0.000 0.287 84 T C 1.027 175.714 174.700 -0.021 0.000 1.014 84 T CA -0.473 61.620 62.100 -0.010 0.000 1.049 84 T CB 1.112 69.973 68.868 -0.012 0.000 1.001 84 T HN 0.389 nan 8.240 nan 0.000 0.525 85 L N 1.201 122.431 121.223 0.011 0.000 2.079 85 L HA 0.053 4.393 4.340 0.001 0.000 0.210 85 L C 2.006 178.872 176.870 -0.006 0.000 1.081 85 L CA 1.740 56.612 54.840 0.053 0.000 0.752 85 L CB -1.474 40.690 42.059 0.174 0.000 0.896 85 L HN 0.790 nan 8.230 nan 0.000 0.433 86 F N 0.265 119.948 119.950 -0.444 0.000 2.102 86 F HA -0.185 4.342 4.527 0.001 0.000 0.298 86 F C 2.284 177.921 175.800 -0.272 0.000 1.105 86 F CA 2.089 59.673 58.000 -0.693 0.000 1.239 86 F CB -1.097 37.234 39.000 -1.115 0.000 0.991 86 F HN 0.108 nan 8.300 nan 0.000 0.474 87 T N 1.316 115.636 114.554 -0.389 0.000 2.684 87 T HA -0.188 4.162 4.350 0.001 0.000 0.267 87 T C 2.101 176.656 174.700 -0.242 0.000 1.036 87 T CA 1.734 63.607 62.100 -0.378 0.000 1.148 87 T CB -0.262 68.487 68.868 -0.199 0.000 0.863 87 T HN 0.262 nan 8.240 nan 0.000 0.436 88 R N 0.141 120.564 120.500 -0.128 0.000 2.105 88 R HA -0.072 4.269 4.340 0.001 0.000 0.239 88 R C 2.723 178.995 176.300 -0.046 0.000 1.135 88 R CA 1.306 57.371 56.100 -0.058 0.000 0.967 88 R CB -0.870 29.424 30.300 -0.010 0.000 0.861 88 R HN 0.402 nan 8.270 nan 0.000 0.442 89 C N -0.005 119.266 119.300 -0.049 0.000 2.466 89 C HA 0.030 4.490 4.460 0.001 0.000 0.278 89 C C 2.975 177.942 174.990 -0.038 0.000 1.288 89 C CA 0.626 59.652 59.018 0.015 0.000 1.722 89 C CB -0.844 26.992 27.740 0.161 0.000 2.017 89 C HN 0.583 nan 8.230 nan 0.000 0.488 90 A N 0.728 123.422 122.820 -0.210 0.000 1.940 90 A HA -0.225 4.096 4.320 0.001 0.000 0.219 90 A C 1.978 179.505 177.584 -0.095 0.000 1.176 90 A CA 1.780 53.688 52.037 -0.214 0.000 0.631 90 A CB -0.582 18.145 19.000 -0.455 0.000 0.814 90 A HN 0.736 nan 8.150 nan 0.000 0.446 91 E N -0.209 119.935 120.200 -0.094 0.000 2.153 91 E HA -0.129 4.221 4.350 0.001 0.000 0.194 91 E C 1.922 178.536 176.600 0.024 0.000 0.988 91 E CA 0.958 57.337 56.400 -0.035 0.000 0.811 91 E CB -0.287 29.389 29.700 -0.041 0.000 0.746 91 E HN 0.647 nan 8.360 nan 0.000 0.466 92 L N 0.487 121.735 121.223 0.041 0.000 2.017 92 L HA -0.173 4.167 4.340 0.001 0.000 0.208 92 L C 2.498 179.446 176.870 0.131 0.000 1.073 92 L CA 0.818 55.712 54.840 0.090 0.000 0.745 92 L CB -0.411 41.702 42.059 0.089 0.000 0.894 92 L HN 0.046 nan 8.230 nan 0.000 0.432 93 V N 0.067 120.064 119.914 0.138 0.000 2.358 93 V HA -0.265 3.855 4.120 0.001 0.000 0.246 93 V C 2.749 178.999 176.094 0.260 0.000 1.047 93 V CA 1.725 64.156 62.300 0.218 0.000 1.035 93 V CB -0.837 31.114 31.823 0.214 0.000 0.658 93 V HN 0.474 nan 8.190 nan 0.000 0.452 94 A N 0.110 123.023 122.820 0.154 0.000 1.940 94 A HA -0.143 4.178 4.320 0.001 0.000 0.219 94 A C 2.397 180.079 177.584 0.162 0.000 1.176 94 A CA 2.010 54.131 52.037 0.140 0.000 0.631 94 A CB -0.734 18.289 19.000 0.038 0.000 0.814 94 A HN 0.590 nan 8.150 nan 0.000 0.446 95 A N -1.257 121.637 122.820 0.124 0.000 2.019 95 A HA -0.135 4.185 4.320 0.001 0.000 0.219 95 A C 2.215 179.873 177.584 0.123 0.000 1.164 95 A CA 1.625 53.717 52.037 0.092 0.000 0.644 95 A CB -1.072 17.965 19.000 0.062 0.000 0.805 95 A HN 0.611 nan 8.150 nan 0.000 0.449 96 C N -2.541 116.881 119.300 0.203 0.000 2.500 96 C HA -0.007 4.453 4.460 0.001 0.000 0.279 96 C C 2.405 177.514 174.990 0.199 0.000 1.288 96 C CA 0.784 59.952 59.018 0.251 0.000 1.710 96 C CB -1.536 26.334 27.740 0.217 0.000 2.052 96 C HN 0.727 nan 8.230 nan 0.000 0.488 97 Y N 1.001 121.386 120.300 0.141 0.000 2.314 97 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 97 Y C 2.783 178.725 175.900 0.070 0.000 1.129 97 Y CA 1.650 59.812 58.100 0.103 0.000 1.201 97 Y CB -0.829 37.659 38.460 0.048 0.000 0.999 97 Y HN 0.265 nan 8.280 nan 0.000 0.541 98 T N -1.660 113.008 114.554 0.191 0.000 2.777 98 T HA -0.218 4.132 4.350 0.001 0.000 0.266 98 T C 1.520 176.237 174.700 0.028 0.000 1.040 98 T CA 1.969 64.122 62.100 0.089 0.000 1.141 98 T CB -0.320 68.585 68.868 0.062 0.000 0.868 98 T HN 0.443 nan 8.240 nan 0.000 0.444 99 H N -1.328 117.670 119.070 -0.120 0.000 2.384 99 H HA 0.076 4.632 4.556 0.001 0.000 0.300 99 H C 1.288 176.434 175.328 -0.304 0.000 1.057 99 H CA 1.145 56.990 56.048 -0.337 0.000 1.370 99 H CB 0.200 29.540 29.762 -0.703 0.000 1.417 99 H HN 0.313 nan 8.280 nan 0.000 0.527 100 W N -0.492 120.857 121.300 0.083 0.000 2.870 100 W HA 0.386 5.046 4.660 0.001 0.000 0.358 100 W C 0.955 177.454 176.519 -0.033 0.000 1.043 100 W CA 0.720 58.070 57.345 0.009 0.000 1.692 100 W CB 0.166 29.659 29.460 0.055 0.000 1.100 100 W HN 0.458 nan 8.180 nan 0.000 0.557 101 G N 2.649 111.548 108.800 0.166 0.000 2.160 101 G HA2 -0.304 3.657 3.960 0.001 0.000 0.251 101 G HA3 -0.304 3.657 3.960 0.001 0.000 0.251 101 G C 0.204 175.108 174.900 0.007 0.000 1.008 101 G CA 0.744 45.919 45.100 0.126 0.000 0.724 101 G HN 0.384 nan 8.290 nan 0.000 0.514 102 R N -2.738 117.590 120.500 -0.287 0.000 2.765 102 R HA 0.607 4.947 4.340 0.001 0.000 0.277 102 R C -1.606 174.253 176.300 -0.736 0.000 1.028 102 R CA -0.482 55.218 56.100 -0.666 0.000 0.860 102 R CB 0.597 30.781 30.300 -0.193 0.000 1.270 102 R HN 0.739 nan 8.270 nan 0.000 0.484 103 C N 2.128 121.016 119.300 -0.688 0.000 2.781 103 C HA 0.389 4.849 4.460 0.001 0.000 0.348 103 C C 0.001 175.034 174.990 0.071 0.000 1.051 103 C CA -0.424 58.463 59.018 -0.218 0.000 1.347 103 C CB 0.631 28.263 27.740 -0.179 0.000 1.846 103 C HN 0.936 nan 8.230 nan 0.000 0.473 104 D N 1.985 122.517 120.400 0.220 0.000 2.277 104 D HA 0.103 4.744 4.640 0.001 0.000 0.209 104 D C 0.395 177.042 176.300 0.580 0.000 0.970 104 D CA 1.020 55.237 54.000 0.361 0.000 0.874 104 D CB 0.787 41.673 40.800 0.144 0.000 0.982 104 D HN 0.379 nan 8.370 nan 0.000 0.504 105 V N 1.645 121.822 119.914 0.438 0.000 2.656 105 V HA 0.338 4.458 4.120 0.001 0.000 0.307 105 V C -0.939 175.277 176.094 0.203 0.000 1.051 105 V CA -0.907 61.540 62.300 0.245 0.000 0.893 105 V CB 2.809 34.618 31.823 -0.023 0.000 0.999 105 V HN -0.039 nan 8.190 nan 0.000 0.426 106 L N 5.984 127.196 121.223 -0.020 0.000 2.362 106 L HA 0.813 5.153 4.340 0.001 0.000 0.275 106 L C -0.929 175.877 176.870 -0.107 0.000 0.998 106 L CA -0.169 54.628 54.840 -0.072 0.000 0.820 106 L CB 2.040 43.931 42.059 -0.280 0.000 1.270 106 L HN 0.408 nan 8.230 nan 0.000 0.415 107 V N 4.950 124.833 119.914 -0.051 0.000 2.349 107 V HA 0.438 4.558 4.120 0.001 0.000 0.284 107 V C -0.296 175.780 176.094 -0.030 0.000 1.014 107 V CA -0.720 61.550 62.300 -0.050 0.000 0.826 107 V CB 1.210 33.010 31.823 -0.038 0.000 1.009 107 V HN 0.727 nan 8.190 nan 0.000 0.431 108 N N 3.800 122.473 118.700 -0.044 0.000 2.605 108 N HA 0.082 4.822 4.740 0.001 0.000 0.258 108 N C 0.764 176.267 175.510 -0.011 0.000 1.156 108 N CA 0.164 53.195 53.050 -0.032 0.000 1.008 108 N CB 0.753 39.216 38.487 -0.041 0.000 1.354 108 N HN 0.767 nan 8.380 nan 0.000 0.509 109 N N 1.213 119.919 118.700 0.010 0.000 2.463 109 N HA 0.057 4.797 4.740 0.001 0.000 0.183 109 N C 0.224 175.768 175.510 0.056 0.000 1.064 109 N CA -0.166 52.903 53.050 0.032 0.000 0.879 109 N CB 0.286 38.798 38.487 0.043 0.000 1.148 109 N HN 0.381 nan 8.380 nan 0.000 0.451 110 A N 0.260 123.120 122.820 0.067 0.000 2.565 110 A HA 0.394 4.714 4.320 0.001 0.000 0.237 110 A C 0.035 177.674 177.584 0.091 0.000 1.053 110 A CA 0.483 52.582 52.037 0.103 0.000 0.755 110 A CB -0.141 18.920 19.000 0.103 0.000 0.980 110 A HN 0.312 nan 8.150 nan 0.000 0.506 111 S N 1.288 117.061 115.700 0.121 0.000 2.590 111 S HA 0.499 4.970 4.470 0.001 0.000 0.286 111 S C -0.478 174.221 174.600 0.166 0.000 1.147 111 S CA -0.030 58.250 58.200 0.132 0.000 0.963 111 S CB 0.604 63.886 63.200 0.136 0.000 1.124 111 S HN 1.899 nan 8.310 nan 0.000 0.458 112 S N 3.793 119.586 115.700 0.156 0.000 2.562 112 S HA 0.795 5.265 4.470 0.001 0.000 0.275 112 S C -0.737 173.922 174.600 0.098 0.000 1.281 112 S CA -0.551 57.738 58.200 0.148 0.000 1.045 112 S CB 0.870 64.158 63.200 0.146 0.000 0.962 112 S HN 0.994 nan 8.310 nan 0.000 0.503 113 F N 4.135 124.005 119.950 -0.132 0.000 2.671 113 F HA 0.626 5.153 4.527 0.001 0.000 0.332 113 F C -1.708 174.054 175.800 -0.063 0.000 1.189 113 F CA -0.739 57.110 58.000 -0.252 0.000 0.988 113 F CB 0.982 39.804 39.000 -0.298 0.000 1.258 113 F HN 0.813 nan 8.300 nan 0.000 0.471 114 Y N 3.327 123.409 120.300 -0.363 0.000 2.662 114 Y HA 0.695 5.245 4.550 0.001 0.000 0.334 114 Y C -3.275 172.351 175.900 -0.456 0.000 1.185 114 Y CA -3.421 54.482 58.100 -0.328 0.000 1.074 114 Y CB 0.138 38.514 38.460 -0.141 0.000 1.330 114 Y HN 0.265 nan 8.280 nan 0.000 0.458 115 P HA 0.197 nan 4.420 nan 0.000 0.268 115 P C -0.241 176.915 177.300 -0.239 0.000 1.204 115 P CA 0.116 62.791 63.100 -0.709 0.000 0.768 115 P CB 0.590 31.948 31.700 -0.569 0.000 0.842 116 T N 0.074 114.488 114.554 -0.233 0.000 3.410 116 T HA 0.422 4.772 4.350 0.001 0.000 0.328 116 T C -2.717 171.932 174.700 -0.084 0.000 1.567 116 T CA -2.284 59.769 62.100 -0.079 0.000 1.626 116 T CB -0.220 68.639 68.868 -0.014 0.000 0.939 116 T HN 0.073 nan 8.240 nan 0.000 0.656 117 P HA 0.251 nan 4.420 nan 0.000 0.267 117 P C 0.657 177.939 177.300 -0.031 0.000 1.200 117 P CA -0.524 62.533 63.100 -0.072 0.000 0.772 117 P CB 0.889 32.546 31.700 -0.072 0.000 0.855 118 L N 0.838 122.052 121.223 -0.016 0.000 2.375 118 L HA 0.122 4.463 4.340 0.001 0.000 0.215 118 L C 0.630 177.498 176.870 -0.004 0.000 1.108 118 L CA 0.764 55.602 54.840 -0.002 0.000 0.830 118 L CB -0.070 41.992 42.059 0.005 0.000 0.959 118 L HN 0.282 nan 8.230 nan 0.000 0.457 119 L N -1.113 120.105 121.223 -0.009 0.000 2.354 119 L HA 0.439 4.779 4.340 0.001 0.000 0.264 119 L C 0.003 176.865 176.870 -0.012 0.000 1.008 119 L CA -0.892 53.943 54.840 -0.007 0.000 0.819 119 L CB 1.843 43.900 42.059 -0.003 0.000 1.339 119 L HN -0.046 nan 8.230 nan 0.000 0.420 132 D N -0.280 120.119 120.400 -0.002 0.000 2.181 132 D HA 0.047 4.687 4.640 0.001 0.000 0.282 132 D C 2.115 178.417 176.300 0.003 0.000 1.244 132 D CA 0.028 54.027 54.000 -0.002 0.000 1.190 132 D CB 0.243 41.042 40.800 -0.002 0.000 1.845 132 D HN 0.104 nan 8.370 nan 0.000 0.485 133 R N 1.171 121.676 120.500 0.007 0.000 2.094 133 R HA -0.112 4.229 4.340 0.001 0.000 0.239 133 R C 2.054 178.364 176.300 0.018 0.000 1.137 133 R CA 1.599 57.707 56.100 0.013 0.000 0.943 133 R CB -0.083 30.225 30.300 0.013 0.000 0.850 133 R HN 0.219 nan 8.270 nan 0.000 0.433 134 E N 0.537 120.745 120.200 0.014 0.000 2.065 134 E HA -0.262 4.088 4.350 0.001 0.000 0.201 134 E C 2.030 178.642 176.600 0.020 0.000 1.016 134 E CA 1.803 58.214 56.400 0.018 0.000 0.818 134 E CB -0.475 29.233 29.700 0.012 0.000 0.749 134 E HN 0.419 nan 8.360 nan 0.000 0.453 135 A N 0.739 123.563 122.820 0.007 0.000 1.978 135 A HA -0.185 4.135 4.320 0.001 0.000 0.220 135 A C 2.228 179.826 177.584 0.023 0.000 1.170 135 A CA 1.912 53.948 52.037 -0.003 0.000 0.636 135 A CB -0.477 18.508 19.000 -0.025 0.000 0.810 135 A HN 0.273 nan 8.150 nan 0.000 0.448 136 M N -1.011 118.608 119.600 0.031 0.000 2.160 136 M HA -0.091 4.389 4.480 0.001 0.000 0.264 136 M C 1.979 178.320 176.300 0.069 0.000 1.073 136 M CA 1.694 57.023 55.300 0.049 0.000 1.142 136 M CB -0.101 32.521 32.600 0.037 0.000 1.358 136 M HN 0.490 nan 8.290 nan 0.000 0.422 137 E N -0.662 119.573 120.200 0.058 0.000 2.150 137 E HA -0.164 4.186 4.350 0.001 0.000 0.193 137 E C 1.817 178.468 176.600 0.085 0.000 0.985 137 E CA 1.793 58.233 56.400 0.066 0.000 0.814 137 E CB -0.080 29.649 29.700 0.049 0.000 0.752 137 E HN 0.671 nan 8.360 nan 0.000 0.466 138 T N -1.089 113.514 114.554 0.081 0.000 2.942 138 T HA 0.080 4.430 4.350 0.001 0.000 0.265 138 T C 2.120 176.910 174.700 0.150 0.000 1.062 138 T CA 0.729 62.889 62.100 0.099 0.000 1.139 138 T CB -0.055 68.857 68.868 0.073 0.000 0.883 138 T HN 0.117 nan 8.240 nan 0.000 0.468 139 A N 1.705 124.621 122.820 0.161 0.000 1.902 139 A HA -0.038 4.283 4.320 0.001 0.000 0.217 139 A C 2.604 180.332 177.584 0.239 0.000 1.181 139 A CA 2.110 54.313 52.037 0.276 0.000 0.623 139 A CB -1.553 17.613 19.000 0.276 0.000 0.818 139 A HN 0.507 nan 8.150 nan 0.000 0.443 140 T N 0.029 114.704 114.554 0.201 0.000 2.708 140 T HA -0.038 4.312 4.350 0.001 0.000 0.266 140 T C 2.182 177.054 174.700 0.286 0.000 1.037 140 T CA 1.784 64.037 62.100 0.255 0.000 1.146 140 T CB -0.377 68.611 68.868 0.200 0.000 0.865 140 T HN 0.587 nan 8.240 nan 0.000 0.435 141 A N 0.819 123.761 122.820 0.203 0.000 1.970 141 A HA -0.032 4.289 4.320 0.001 0.000 0.216 141 A C 2.042 179.736 177.584 0.182 0.000 1.170 141 A CA 1.792 53.938 52.037 0.181 0.000 0.645 141 A CB -0.575 18.503 19.000 0.130 0.000 0.816 141 A HN 0.505 nan 8.150 nan 0.000 0.447 142 D N -0.081 120.430 120.400 0.185 0.000 2.085 142 D HA -0.086 4.554 4.640 0.001 0.000 0.199 142 D C 1.876 178.257 176.300 0.136 0.000 0.981 142 D CA 1.237 55.344 54.000 0.180 0.000 0.834 142 D CB -0.182 40.774 40.800 0.260 0.000 0.992 142 D HN 0.350 nan 8.370 nan 0.000 0.457 143 L N -0.697 120.580 121.223 0.090 0.000 2.017 143 L HA -0.120 4.220 4.340 0.001 0.000 0.208 143 L C 2.340 179.166 176.870 -0.073 0.000 1.073 143 L CA 0.804 55.603 54.840 -0.067 0.000 0.745 143 L CB -0.440 41.496 42.059 -0.204 0.000 0.894 143 L HN 0.088 nan 8.230 nan 0.000 0.432 144 F N 0.056 120.024 119.950 0.030 0.000 2.186 144 F HA -0.081 4.446 4.527 0.001 0.000 0.299 144 F C 2.402 178.210 175.800 0.014 0.000 1.090 144 F CA 1.343 59.348 58.000 0.008 0.000 1.307 144 F CB -1.004 37.996 39.000 0.001 0.000 1.019 144 F HN -0.003 nan 8.300 nan 0.000 0.489 145 G N -0.653 108.276 108.800 0.216 0.000 2.414 145 G HA2 -0.252 3.708 3.960 0.001 0.000 0.215 145 G HA3 -0.252 3.708 3.960 0.001 0.000 0.215 145 G C 1.824 176.789 174.900 0.109 0.000 1.188 145 G CA 1.123 46.318 45.100 0.158 0.000 0.783 145 G HN 0.428 nan 8.290 nan 0.000 0.537 146 S N 0.930 116.681 115.700 0.085 0.000 2.368 146 S HA -0.104 4.366 4.470 0.001 0.000 0.225 146 S C 2.006 176.633 174.600 0.045 0.000 1.030 146 S CA 1.449 59.685 58.200 0.060 0.000 0.999 146 S CB -0.379 62.865 63.200 0.074 0.000 0.844 146 S HN 0.337 nan 8.310 nan 0.000 0.459 147 N N 1.251 119.970 118.700 0.031 0.000 2.424 147 N HA 0.319 5.059 4.740 0.001 0.000 0.178 147 N C 1.292 176.798 175.510 -0.007 0.000 1.060 147 N CA 1.031 54.077 53.050 -0.007 0.000 0.901 147 N CB 0.372 38.812 38.487 -0.077 0.000 0.979 147 N HN 0.651 nan 8.380 nan 0.000 0.451 148 A N -0.051 122.794 122.820 0.042 0.000 1.786 148 A HA 0.301 4.621 4.320 0.001 0.000 0.208 148 A C 1.813 179.417 177.584 0.033 0.000 1.787 148 A CA -0.213 51.854 52.037 0.050 0.000 1.125 148 A CB -0.094 18.977 19.000 0.118 0.000 1.082 148 A HN -0.014 nan 8.150 nan 0.000 0.534 149 I N 0.810 121.410 120.570 0.050 0.000 2.233 149 I HA -0.168 4.003 4.170 0.001 0.000 0.243 149 I C 2.941 179.071 176.117 0.020 0.000 1.093 149 I CA 1.281 62.561 61.300 -0.034 0.000 1.380 149 I CB -0.508 37.505 38.000 0.021 0.000 1.067 149 I HN 0.362 nan 8.210 nan 0.000 0.413 150 A N 1.689 124.583 122.820 0.124 0.000 1.883 150 A HA -0.145 4.175 4.320 0.001 0.000 0.217 150 A C 0.083 177.731 177.584 0.107 0.000 1.186 150 A CA 1.902 54.041 52.037 0.171 0.000 0.624 150 A CB -2.006 17.053 19.000 0.099 0.000 0.822 150 A HN 0.268 nan 8.150 nan 0.000 0.444 151 P HA -0.203 nan 4.420 nan 0.000 0.216 151 P C 1.472 178.769 177.300 -0.004 0.000 1.150 151 P CA 1.436 64.541 63.100 0.009 0.000 0.843 151 P CB -0.205 31.494 31.700 -0.002 0.000 0.787 152 Y N -0.513 119.697 120.300 -0.149 0.000 2.097 152 Y HA -0.239 4.311 4.550 0.001 0.000 0.282 152 Y C 2.015 177.816 175.900 -0.164 0.000 1.152 152 Y CA 1.690 59.645 58.100 -0.243 0.000 1.136 152 Y CB -1.125 37.072 38.460 -0.439 0.000 0.975 152 Y HN -0.186 nan 8.280 nan 0.000 0.498 153 F N -0.164 119.743 119.950 -0.071 0.000 2.234 153 F HA -0.147 4.381 4.527 0.001 0.000 0.299 153 F C 2.253 178.064 175.800 0.020 0.000 1.087 153 F CA 1.034 59.011 58.000 -0.038 0.000 1.340 153 F CB -1.041 38.141 39.000 0.302 0.000 1.031 153 F HN 0.091 nan 8.300 nan 0.000 0.500 154 L N -0.454 120.875 121.223 0.176 0.000 1.994 154 L HA -0.246 4.094 4.340 0.001 0.000 0.208 154 L C 2.428 179.337 176.870 0.066 0.000 1.071 154 L CA 1.363 56.273 54.840 0.118 0.000 0.745 154 L CB -0.665 41.433 42.059 0.064 0.000 0.892 154 L HN 0.074 nan 8.230 nan 0.000 0.431 155 I N -0.319 120.218 120.570 -0.056 0.000 2.163 155 I HA -0.352 3.818 4.170 0.001 0.000 0.243 155 I C 2.684 178.740 176.117 -0.101 0.000 1.085 155 I CA 1.397 62.633 61.300 -0.108 0.000 1.347 155 I CB -0.358 37.536 38.000 -0.177 0.000 1.044 155 I HN 0.262 nan 8.210 nan 0.000 0.408 156 K N 1.229 121.470 120.400 -0.264 0.000 2.001 156 K HA -0.264 4.056 4.320 0.001 0.000 0.214 156 K C 2.235 178.670 176.600 -0.276 0.000 1.050 156 K CA 1.946 58.010 56.287 -0.372 0.000 0.934 156 K CB -0.245 31.976 32.500 -0.466 0.000 0.718 156 K HN 0.304 nan 8.250 nan 0.000 0.443 157 A N 0.792 123.621 122.820 0.014 0.000 1.873 157 A HA -0.232 4.088 4.320 0.001 0.000 0.218 157 A C 2.079 179.737 177.584 0.123 0.000 1.193 157 A CA 1.878 53.975 52.037 0.101 0.000 0.629 157 A CB -1.046 18.032 19.000 0.131 0.000 0.826 157 A HN 0.562 nan 8.150 nan 0.000 0.447 158 F N 0.942 120.896 119.950 0.006 0.000 2.095 158 F HA -0.120 4.407 4.527 0.001 0.000 0.298 158 F C 2.539 178.328 175.800 -0.019 0.000 1.104 158 F CA 1.360 59.383 58.000 0.039 0.000 1.232 158 F CB -0.596 38.423 39.000 0.031 0.000 0.987 158 F HN 0.257 nan 8.300 nan 0.000 0.475 159 A N -0.498 122.481 122.820 0.265 0.000 1.877 159 A HA -0.225 4.095 4.320 0.001 0.000 0.216 159 A C 2.088 179.728 177.584 0.092 0.000 1.186 159 A CA 1.941 54.060 52.037 0.137 0.000 0.620 159 A CB -1.518 17.512 19.000 0.050 0.000 0.822 159 A HN 0.680 nan 8.150 nan 0.000 0.443 160 H N -1.160 117.911 119.070 0.001 0.000 2.352 160 H HA -0.118 4.438 4.556 0.001 0.000 0.299 160 H C 2.446 177.701 175.328 -0.122 0.000 1.097 160 H CA 1.028 57.054 56.048 -0.038 0.000 1.311 160 H CB 0.111 29.875 29.762 0.003 0.000 1.377 160 H HN 0.248 nan 8.280 nan 0.000 0.504 161 R N 0.518 120.973 120.500 -0.076 0.000 2.081 161 R HA -0.090 4.250 4.340 0.001 0.000 0.235 161 R C 2.490 178.653 176.300 -0.229 0.000 1.131 161 R CA 0.656 56.569 56.100 -0.312 0.000 0.960 161 R CB -0.954 28.972 30.300 -0.624 0.000 0.856 161 R HN 0.214 nan 8.270 nan 0.000 0.436 162 V N 1.444 121.222 119.914 -0.225 0.000 2.255 162 V HA -0.243 3.877 4.120 0.001 0.000 0.247 162 V C 2.547 178.585 176.094 -0.092 0.000 1.051 162 V CA 2.021 64.186 62.300 -0.225 0.000 1.018 162 V CB -1.022 30.494 31.823 -0.512 0.000 0.641 162 V HN 0.331 nan 8.190 nan 0.000 0.445 163 A N 0.478 123.261 122.820 -0.060 0.000 1.978 163 A HA -0.101 4.219 4.320 0.001 0.000 0.220 163 A C 2.279 179.849 177.584 -0.023 0.000 1.170 163 A CA 1.890 53.917 52.037 -0.017 0.000 0.636 163 A CB -1.038 17.970 19.000 0.013 0.000 0.810 163 A HN 0.584 nan 8.150 nan 0.000 0.448 164 G N -1.476 107.293 108.800 -0.051 0.000 2.744 164 G HA2 0.232 4.192 3.960 0.001 0.000 0.211 164 G HA3 0.232 4.192 3.960 0.001 0.000 0.211 164 G C 0.509 175.388 174.900 -0.035 0.000 1.143 164 G CA 0.793 45.857 45.100 -0.060 0.000 0.788 164 G HN 0.380 nan 8.290 nan 0.000 0.534 165 T N 2.724 117.275 114.554 -0.005 0.000 2.771 165 T HA 0.407 4.758 4.350 0.001 0.000 0.291 165 T C -2.489 172.267 174.700 0.094 0.000 0.954 165 T CA -0.994 61.141 62.100 0.059 0.000 1.045 165 T CB 1.929 70.870 68.868 0.121 0.000 0.917 165 T HN -0.102 nan 8.240 nan 0.000 0.484 166 P HA 0.131 nan 4.420 nan 0.000 0.265 166 P C 0.602 177.979 177.300 0.129 0.000 1.193 166 P CA -0.133 63.048 63.100 0.135 0.000 0.765 166 P CB 0.413 32.235 31.700 0.202 0.000 0.823 167 A N 5.406 128.274 122.820 0.080 0.000 1.940 167 A HA -0.295 4.025 4.320 0.001 0.000 0.221 167 A C 1.905 179.513 177.584 0.039 0.000 1.190 167 A CA 2.287 54.364 52.037 0.067 0.000 0.647 167 A CB -1.154 17.872 19.000 0.043 0.000 0.821 167 A HN 0.701 nan 8.150 nan 0.000 0.457 168 K N -1.344 119.044 120.400 -0.021 0.000 2.360 168 K HA -0.164 4.156 4.320 0.001 0.000 0.201 168 K C 1.035 177.490 176.600 -0.240 0.000 1.046 168 K CA 1.864 58.064 56.287 -0.144 0.000 0.945 168 K CB -0.369 31.998 32.500 -0.221 0.000 0.750 168 K HN 0.672 nan 8.250 nan 0.000 0.464 169 H N -0.295 118.804 119.070 0.047 0.000 2.652 169 H HA 0.270 4.827 4.556 0.001 0.000 0.274 169 H C -0.125 175.249 175.328 0.077 0.000 1.021 169 H CA -0.588 55.492 56.048 0.053 0.000 1.187 169 H CB 0.607 30.404 29.762 0.059 0.000 1.505 169 H HN 0.019 nan 8.280 nan 0.000 0.530 170 R N 0.664 121.276 120.500 0.187 0.000 2.641 170 R HA 0.212 4.553 4.340 0.001 0.000 0.269 170 R C 0.813 177.158 176.300 0.075 0.000 1.074 170 R CA 0.055 56.292 56.100 0.228 0.000 1.133 170 R CB 0.528 31.007 30.300 0.299 0.000 1.029 170 R HN 0.230 nan 8.270 nan 0.000 0.488 171 G N -0.415 108.326 108.800 -0.099 0.000 2.667 171 G HA2 0.053 4.013 3.960 0.001 0.000 0.250 171 G HA3 0.053 4.013 3.960 0.001 0.000 0.250 171 G C 0.587 175.266 174.900 -0.370 0.000 1.212 171 G CA -0.250 44.611 45.100 -0.398 0.000 0.874 171 G HN 0.693 nan 8.290 nan 0.000 0.561 172 T N -2.886 111.502 114.554 -0.278 0.000 3.044 172 T HA 0.208 4.559 4.350 0.001 0.000 0.260 172 T C 0.553 175.174 174.700 -0.131 0.000 1.019 172 T CA -0.207 61.804 62.100 -0.149 0.000 0.921 172 T CB 0.157 68.974 68.868 -0.085 0.000 1.053 172 T HN 0.409 nan 8.240 nan 0.000 0.533 173 N N 0.615 119.184 118.700 -0.219 0.000 2.700 173 N HA 0.228 4.969 4.740 0.001 0.000 0.242 173 N C -1.871 173.616 175.510 -0.039 0.000 1.541 173 N CA -0.526 52.473 53.050 -0.086 0.000 0.764 173 N CB 0.075 38.532 38.487 -0.049 0.000 1.319 173 N HN 0.175 nan 8.380 nan 0.000 0.518 174 Y N 0.479 120.857 120.300 0.130 0.000 2.402 174 Y HA 0.422 4.972 4.550 0.001 0.000 0.333 174 Y C 0.823 176.803 175.900 0.134 0.000 1.076 174 Y CA -0.053 58.178 58.100 0.218 0.000 1.299 174 Y CB 1.198 39.829 38.460 0.286 0.000 1.197 174 Y HN 0.206 nan 8.280 nan 0.000 0.517 175 S N 4.684 120.541 115.700 0.261 0.000 2.575 175 S HA 0.696 5.166 4.470 0.001 0.000 0.278 175 S C -1.167 173.378 174.600 -0.091 0.000 1.139 175 S CA -0.629 57.604 58.200 0.055 0.000 0.954 175 S CB 0.345 63.558 63.200 0.021 0.000 1.054 175 S HN 0.534 nan 8.310 nan 0.000 0.483 176 I N 5.217 125.684 120.570 -0.172 0.000 2.406 176 I HA 0.516 4.687 4.170 0.001 0.000 0.290 176 I C -0.731 175.296 176.117 -0.149 0.000 0.999 176 I CA -0.782 60.366 61.300 -0.252 0.000 1.124 176 I CB 1.637 39.415 38.000 -0.370 0.000 1.289 176 I HN 0.471 nan 8.210 nan 0.000 0.441 177 I N 5.507 126.002 120.570 -0.125 0.000 2.436 177 I HA 0.337 4.507 4.170 0.001 0.000 0.289 177 I C -0.621 175.453 176.117 -0.071 0.000 1.010 177 I CA -0.608 60.643 61.300 -0.082 0.000 1.098 177 I CB 1.632 39.593 38.000 -0.064 0.000 1.266 177 I HN 0.514 nan 8.210 nan 0.000 0.434 178 N N 6.993 125.658 118.700 -0.058 0.000 2.425 178 N HA 0.364 5.105 4.740 0.001 0.000 0.268 178 N C -0.365 175.126 175.510 -0.032 0.000 0.991 178 N CA -0.650 52.371 53.050 -0.047 0.000 0.931 178 N CB 1.815 40.272 38.487 -0.050 0.000 1.130 178 N HN 0.363 nan 8.380 nan 0.000 0.493 179 M N 2.799 122.385 119.600 -0.023 0.000 2.266 179 M HA 0.126 4.607 4.480 0.001 0.000 0.340 179 M C 0.680 176.969 176.300 -0.019 0.000 1.486 179 M CA -0.375 54.917 55.300 -0.013 0.000 1.209 179 M CB -0.450 32.150 32.600 0.001 0.000 1.714 179 M HN 0.298 nan 8.290 nan 0.000 0.459 180 V N 0.118 120.018 119.914 -0.025 0.000 3.859 180 V HA 0.676 4.796 4.120 0.001 0.000 0.277 180 V C -0.171 175.908 176.094 -0.026 0.000 1.173 180 V CA -0.653 61.622 62.300 -0.041 0.000 0.872 180 V CB 1.422 33.216 31.823 -0.048 0.000 1.240 180 V HN 0.691 nan 8.190 nan 0.000 0.437 181 D N -1.201 119.177 120.400 -0.035 0.000 2.736 181 D HA 0.585 5.225 4.640 0.001 0.000 0.243 181 D C 0.495 176.784 176.300 -0.019 0.000 1.304 181 D CA 0.076 54.071 54.000 -0.008 0.000 0.934 181 D CB 2.025 42.840 40.800 0.025 0.000 1.382 181 D HN 0.838 nan 8.370 nan 0.000 0.571 182 A N 3.859 126.672 122.820 -0.012 0.000 2.125 182 A HA -0.096 4.224 4.320 0.001 0.000 0.219 182 A C 1.555 179.112 177.584 -0.044 0.000 1.156 182 A CA 1.011 53.035 52.037 -0.021 0.000 0.671 182 A CB -0.119 18.878 19.000 -0.005 0.000 0.794 182 A HN 0.569 nan 8.150 nan 0.000 0.459 183 M N -0.385 119.189 119.600 -0.043 0.000 2.333 183 M HA 0.027 4.507 4.480 0.001 0.000 0.257 183 M C 1.801 178.070 176.300 -0.053 0.000 1.078 183 M CA 1.292 56.540 55.300 -0.086 0.000 1.005 183 M CB -1.139 31.397 32.600 -0.107 0.000 1.444 183 M HN 0.566 nan 8.290 nan 0.000 0.496 184 T N -1.315 113.225 114.554 -0.023 0.000 2.929 184 T HA -0.087 4.264 4.350 0.001 0.000 0.271 184 T C 1.411 176.094 174.700 -0.028 0.000 1.085 184 T CA 1.196 63.288 62.100 -0.013 0.000 1.125 184 T CB -0.356 68.480 68.868 -0.053 0.000 0.874 184 T HN 0.226 nan 8.240 nan 0.000 0.494 185 N N 1.628 120.301 118.700 -0.044 0.000 2.515 185 N HA 0.034 4.774 4.740 0.001 0.000 0.185 185 N C 0.379 175.859 175.510 -0.049 0.000 1.109 185 N CA 0.464 53.489 53.050 -0.043 0.000 0.903 185 N CB 0.029 38.488 38.487 -0.046 0.000 0.969 185 N HN 0.659 nan 8.380 nan 0.000 0.450 186 Q N 0.524 120.286 119.800 -0.064 0.000 2.849 186 Q HA 0.317 4.657 4.340 0.001 0.000 0.289 186 Q C -2.526 173.446 176.000 -0.046 0.000 1.012 186 Q CA -1.597 54.161 55.803 -0.074 0.000 0.899 186 Q CB 1.341 29.997 28.738 -0.136 0.000 1.235 186 Q HN 0.016 nan 8.270 nan 0.000 0.457 187 P HA -0.143 nan 4.420 nan 0.000 0.263 187 P C -0.774 176.561 177.300 0.057 0.000 1.175 187 P CA -0.110 63.015 63.100 0.041 0.000 0.761 187 P CB 0.479 32.209 31.700 0.050 0.000 0.794 188 L N 5.151 126.433 121.223 0.100 0.000 2.361 188 L HA 0.134 4.474 4.340 0.001 0.000 0.278 188 L C -0.195 176.816 176.870 0.234 0.000 1.113 188 L CA -0.419 54.495 54.840 0.123 0.000 0.849 188 L CB -0.315 41.762 42.059 0.031 0.000 1.155 188 L HN 0.214 nan 8.230 nan 0.000 0.452 189 L N 6.610 127.936 121.223 0.172 0.000 2.628 189 L HA 0.294 4.635 4.340 0.001 0.000 0.274 189 L C 1.214 178.186 176.870 0.169 0.000 1.209 189 L CA 1.691 56.617 54.840 0.142 0.000 0.930 189 L CB 0.074 42.187 42.059 0.090 0.000 1.183 189 L HN 0.907 nan 8.230 nan 0.000 0.492 190 G N 3.289 112.136 108.800 0.078 0.000 2.176 190 G HA2 -0.324 3.637 3.960 0.001 0.000 0.232 190 G HA3 -0.324 3.637 3.960 0.001 0.000 0.232 190 G C 0.235 174.997 174.900 -0.230 0.000 0.986 190 G CA 0.284 45.333 45.100 -0.086 0.000 0.643 190 G HN 0.598 nan 8.290 nan 0.000 0.522 191 Y N 1.410 121.707 120.300 -0.005 0.000 2.751 191 Y HA 0.353 4.904 4.550 0.001 0.000 0.289 191 Y C 2.278 178.207 175.900 0.048 0.000 1.110 191 Y CA 0.532 58.627 58.100 -0.009 0.000 1.251 191 Y CB 0.212 38.674 38.460 0.004 0.000 1.178 191 Y HN 0.172 nan 8.280 nan 0.000 0.540 192 T N 0.413 115.028 114.554 0.102 0.000 2.653 192 T HA -0.219 4.131 4.350 0.001 0.000 0.268 192 T C 1.990 176.711 174.700 0.035 0.000 1.035 192 T CA 1.727 63.871 62.100 0.073 0.000 1.154 192 T CB -0.045 68.850 68.868 0.045 0.000 0.862 192 T HN 0.368 nan 8.240 nan 0.000 0.441 193 I N -0.139 120.431 120.570 0.000 0.000 2.353 193 I HA -0.100 4.070 4.170 0.001 0.000 0.248 193 I C 2.269 178.219 176.117 -0.278 0.000 1.119 193 I CA 1.328 62.551 61.300 -0.128 0.000 1.417 193 I CB -0.811 37.133 38.000 -0.094 0.000 1.078 193 I HN 0.309 nan 8.210 nan 0.000 0.421 194 Y N 2.395 122.573 120.300 -0.203 0.000 2.145 194 Y HA -0.268 4.283 4.550 0.001 0.000 0.286 194 Y C 2.707 178.538 175.900 -0.114 0.000 1.145 194 Y CA 2.326 60.331 58.100 -0.158 0.000 1.148 194 Y CB -0.731 37.744 38.460 0.026 0.000 0.981 194 Y HN 0.014 nan 8.280 nan 0.000 0.507 195 T N 1.382 115.883 114.554 -0.089 0.000 2.720 195 T HA -0.241 4.109 4.350 0.001 0.000 0.268 195 T C 1.894 176.457 174.700 -0.228 0.000 1.037 195 T CA 2.088 64.082 62.100 -0.177 0.000 1.144 195 T CB -0.330 68.567 68.868 0.049 0.000 0.864 195 T HN 0.391 nan 8.240 nan 0.000 0.444 196 M N 0.864 120.358 119.600 -0.176 0.000 2.067 196 M HA -0.059 4.422 4.480 0.001 0.000 0.260 196 M C 2.873 179.080 176.300 -0.155 0.000 1.069 196 M CA 1.703 56.946 55.300 -0.096 0.000 1.117 196 M CB -0.526 32.102 32.600 0.046 0.000 1.334 196 M HN 0.305 nan 8.290 nan 0.000 0.407 197 A N 0.348 122.870 122.820 -0.497 0.000 1.917 197 A HA -0.198 4.123 4.320 0.001 0.000 0.219 197 A C 2.137 179.570 177.584 -0.252 0.000 1.182 197 A CA 1.674 53.462 52.037 -0.414 0.000 0.633 197 A CB -0.536 18.066 19.000 -0.663 0.000 0.819 197 A HN 0.294 nan 8.150 nan 0.000 0.448 198 K N -0.633 119.533 120.400 -0.391 0.000 2.097 198 K HA -0.097 4.223 4.320 0.001 0.000 0.206 198 K C 2.105 178.602 176.600 -0.171 0.000 1.049 198 K CA 1.249 57.347 56.287 -0.315 0.000 0.933 198 K CB -1.056 31.164 32.500 -0.466 0.000 0.717 198 K HN 0.495 nan 8.250 nan 0.000 0.442 199 G N 1.009 109.725 108.800 -0.140 0.000 2.422 199 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 199 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 199 G C 1.696 176.569 174.900 -0.044 0.000 1.146 199 G CA 1.079 46.135 45.100 -0.074 0.000 0.769 199 G HN 0.370 nan 8.290 nan 0.000 0.547 200 A N 0.443 123.253 122.820 -0.018 0.000 1.902 200 A HA 0.071 4.391 4.320 0.001 0.000 0.217 200 A C 2.330 179.898 177.584 -0.025 0.000 1.181 200 A CA 1.578 53.617 52.037 0.003 0.000 0.623 200 A CB -0.461 18.591 19.000 0.087 0.000 0.818 200 A HN 0.382 nan 8.150 nan 0.000 0.443 201 L N 0.262 121.460 121.223 -0.041 0.000 2.042 201 L HA -0.201 4.140 4.340 0.001 0.000 0.210 201 L C 2.191 179.034 176.870 -0.045 0.000 1.076 201 L CA 2.459 57.272 54.840 -0.045 0.000 0.749 201 L CB -0.768 41.252 42.059 -0.064 0.000 0.893 201 L HN 0.546 nan 8.230 nan 0.000 0.432 202 E N -0.966 119.204 120.200 -0.051 0.000 2.058 202 E HA -0.188 4.163 4.350 0.001 0.000 0.194 202 E C 2.095 178.673 176.600 -0.037 0.000 0.997 202 E CA 1.057 57.430 56.400 -0.044 0.000 0.801 202 E CB -0.593 29.080 29.700 -0.046 0.000 0.746 202 E HN 0.664 nan 8.360 nan 0.000 0.450 203 G N 1.418 110.196 108.800 -0.036 0.000 2.469 203 G HA2 -0.283 3.677 3.960 0.001 0.000 0.219 203 G HA3 -0.283 3.677 3.960 0.001 0.000 0.219 203 G C 1.552 176.433 174.900 -0.031 0.000 1.150 203 G CA 0.888 45.967 45.100 -0.035 0.000 0.763 203 G HN 0.178 nan 8.290 nan 0.000 0.561 204 L N 1.022 122.228 121.223 -0.028 0.000 2.046 204 L HA -0.004 4.336 4.340 0.001 0.000 0.208 204 L C 2.875 179.735 176.870 -0.017 0.000 1.077 204 L CA 2.697 57.531 54.840 -0.010 0.000 0.747 204 L CB -1.104 40.958 42.059 0.004 0.000 0.896 204 L HN 0.195 nan 8.230 nan 0.000 0.432 205 T N -0.092 114.444 114.554 -0.030 0.000 2.665 205 T HA -0.220 4.130 4.350 0.001 0.000 0.268 205 T C 2.001 176.680 174.700 -0.034 0.000 1.035 205 T CA 1.989 64.067 62.100 -0.037 0.000 1.151 205 T CB -0.257 68.588 68.868 -0.038 0.000 0.862 205 T HN 0.394 nan 8.240 nan 0.000 0.438 206 R N 0.511 120.993 120.500 -0.030 0.000 2.062 206 R HA 0.034 4.374 4.340 0.001 0.000 0.229 206 R C 2.992 179.278 176.300 -0.024 0.000 1.128 206 R CA 1.322 57.405 56.100 -0.028 0.000 0.960 206 R CB -0.542 29.743 30.300 -0.026 0.000 0.855 206 R HN 0.260 nan 8.270 nan 0.000 0.432 207 S N 0.494 116.182 115.700 -0.019 0.000 2.368 207 S HA -0.106 4.365 4.470 0.001 0.000 0.224 207 S C 2.042 176.638 174.600 -0.007 0.000 1.029 207 S CA 1.189 59.382 58.200 -0.012 0.000 0.988 207 S CB -0.089 63.106 63.200 -0.008 0.000 0.838 207 S HN 0.428 nan 8.310 nan 0.000 0.462 208 A N 1.372 124.186 122.820 -0.010 0.000 1.898 208 A HA 0.205 4.525 4.320 0.001 0.000 0.216 208 A C 2.453 180.020 177.584 -0.029 0.000 1.181 208 A CA 1.813 53.837 52.037 -0.021 0.000 0.620 208 A CB -1.385 17.592 19.000 -0.038 0.000 0.819 208 A HN 0.720 nan 8.150 nan 0.000 0.442 209 A N -0.481 122.318 122.820 -0.034 0.000 1.908 209 A HA -0.099 4.222 4.320 0.001 0.000 0.218 209 A C 2.161 179.727 177.584 -0.031 0.000 1.181 209 A CA 1.845 53.860 52.037 -0.038 0.000 0.627 209 A CB -0.654 18.319 19.000 -0.044 0.000 0.818 209 A HN 0.639 nan 8.150 nan 0.000 0.445 210 L N -0.186 121.021 121.223 -0.026 0.000 2.017 210 L HA -0.137 4.203 4.340 0.001 0.000 0.208 210 L C 2.380 179.243 176.870 -0.011 0.000 1.073 210 L CA 2.715 57.542 54.840 -0.020 0.000 0.745 210 L CB -0.533 41.516 42.059 -0.017 0.000 0.894 210 L HN 0.608 nan 8.230 nan 0.000 0.432 211 E N -0.927 119.270 120.200 -0.005 0.000 2.152 211 E HA -0.158 4.193 4.350 0.001 0.000 0.192 211 E C 1.939 178.543 176.600 0.007 0.000 0.983 211 E CA 0.980 57.382 56.400 0.004 0.000 0.818 211 E CB -0.068 29.637 29.700 0.010 0.000 0.758 211 E HN 0.585 nan 8.360 nan 0.000 0.467 212 L N -0.124 121.100 121.223 0.002 0.000 2.585 212 L HA 0.259 4.600 4.340 0.001 0.000 0.226 212 L C 2.338 179.217 176.870 0.015 0.000 1.113 212 L CA 0.250 55.097 54.840 0.011 0.000 0.876 212 L CB -0.054 42.010 42.059 0.008 0.000 1.072 212 L HN 0.150 nan 8.230 nan 0.000 0.468 213 A N 1.614 124.435 122.820 0.002 0.000 1.927 213 A HA -0.168 4.152 4.320 0.001 0.000 0.220 213 A C -0.044 177.550 177.584 0.016 0.000 1.185 213 A CA 1.869 53.906 52.037 -0.001 0.000 0.639 213 A CB -1.722 17.265 19.000 -0.021 0.000 0.820 213 A HN 0.286 nan 8.150 nan 0.000 0.451 214 P HA -0.094 nan 4.420 nan 0.000 0.219 214 P C 0.899 178.224 177.300 0.041 0.000 1.146 214 P CA 0.840 63.956 63.100 0.027 0.000 0.808 214 P CB -0.086 31.628 31.700 0.023 0.000 0.779 215 L N -1.074 120.176 121.223 0.045 0.000 2.629 215 L HA 0.134 4.474 4.340 0.001 0.000 0.230 215 L C 0.421 177.354 176.870 0.105 0.000 1.151 215 L CA 0.134 55.009 54.840 0.058 0.000 0.924 215 L CB -0.751 41.322 42.059 0.024 0.000 1.137 215 L HN 0.001 nan 8.230 nan 0.000 0.457 216 Q N 0.082 119.939 119.800 0.095 0.000 2.481 216 Q HA -0.210 4.130 4.340 0.001 0.000 0.272 216 Q C -0.129 175.975 176.000 0.173 0.000 1.157 216 Q CA 0.723 56.598 55.803 0.119 0.000 0.935 216 Q CB -1.761 27.060 28.738 0.139 0.000 1.338 216 Q HN 0.532 nan 8.270 nan 0.000 0.494 217 I N 1.436 122.086 120.570 0.134 0.000 2.304 217 I HA 0.245 4.416 4.170 0.001 0.000 0.291 217 I C 0.666 176.822 176.117 0.065 0.000 1.018 217 I CA -0.306 61.086 61.300 0.153 0.000 1.260 217 I CB 0.835 38.908 38.000 0.121 0.000 1.390 217 I HN 0.005 nan 8.210 nan 0.000 0.475 218 R N 5.134 125.668 120.500 0.056 0.000 2.410 218 R HA 0.646 4.986 4.340 0.001 0.000 0.288 218 R C -1.008 175.266 176.300 -0.043 0.000 1.051 218 R CA -0.661 55.435 56.100 -0.006 0.000 1.021 218 R CB 1.731 32.025 30.300 -0.010 0.000 1.032 218 R HN 0.356 nan 8.270 nan 0.000 0.481 219 V N 3.451 123.331 119.914 -0.058 0.000 2.488 219 V HA 0.336 4.456 4.120 0.001 0.000 0.293 219 V C -0.533 175.525 176.094 -0.060 0.000 1.027 219 V CA -0.896 61.358 62.300 -0.076 0.000 0.862 219 V CB 1.417 33.193 31.823 -0.080 0.000 1.008 219 V HN 0.799 nan 8.190 nan 0.000 0.428 220 N N 2.057 120.722 118.700 -0.058 0.000 2.629 220 N HA 0.764 5.504 4.740 0.001 0.000 0.279 220 N C -0.323 175.164 175.510 -0.038 0.000 1.344 220 N CA -0.383 52.642 53.050 -0.040 0.000 0.789 220 N CB 2.936 41.406 38.487 -0.029 0.000 1.508 220 N HN 0.781 nan 8.380 nan 0.000 0.516 221 G N -0.497 108.288 108.800 -0.024 0.000 2.519 221 G HA2 0.597 4.557 3.960 0.001 0.000 0.307 221 G HA3 0.597 4.557 3.960 0.001 0.000 0.307 221 G C -1.317 173.579 174.900 -0.007 0.000 1.266 221 G CA -0.321 44.766 45.100 -0.022 0.000 0.970 221 G HN 0.248 nan 8.290 nan 0.000 0.481 222 V N 0.355 120.266 119.914 -0.006 0.000 2.444 222 V HA 0.746 4.867 4.120 0.001 0.000 0.294 222 V C 0.421 176.515 176.094 -0.001 0.000 1.022 222 V CA -0.472 61.831 62.300 0.005 0.000 0.850 222 V CB 1.809 33.640 31.823 0.013 0.000 0.992 222 V HN 1.049 nan 8.190 nan 0.000 0.426 223 G N 5.761 114.561 108.800 0.001 0.000 2.671 223 G HA2 0.660 4.620 3.960 0.001 0.000 0.318 223 G HA3 0.660 4.620 3.960 0.001 0.000 0.318 223 G C -2.989 171.914 174.900 0.004 0.000 1.250 223 G CA -1.459 43.639 45.100 -0.003 0.000 1.028 223 G HN 0.485 nan 8.290 nan 0.000 0.501 224 P HA 0.233 nan 4.420 nan 0.000 0.272 224 P C 0.907 178.216 177.300 0.016 0.000 1.240 224 P CA -0.018 63.087 63.100 0.008 0.000 0.791 224 P CB 1.688 33.387 31.700 -0.002 0.000 0.978 225 G N 0.444 109.266 108.800 0.035 0.000 2.571 225 G HA2 0.271 4.232 3.960 0.001 0.000 0.225 225 G HA3 0.271 4.232 3.960 0.001 0.000 0.225 225 G C -0.550 174.386 174.900 0.061 0.000 1.731 225 G CA -0.131 45.024 45.100 0.091 0.000 0.858 225 G HN 0.359 nan 8.290 nan 0.000 0.611 226 L N 1.824 123.058 121.223 0.018 0.000 2.316 226 L HA 0.560 4.900 4.340 0.001 0.000 0.280 226 L C -0.919 175.927 176.870 -0.040 0.000 1.006 226 L CA -0.332 54.480 54.840 -0.047 0.000 0.836 226 L CB 2.134 44.112 42.059 -0.136 0.000 1.221 226 L HN 0.099 nan 8.230 nan 0.000 0.418 227 S N 1.371 117.054 115.700 -0.027 0.000 2.532 227 S HA 0.357 4.827 4.470 0.001 0.000 0.299 227 S C 0.165 174.775 174.600 0.018 0.000 1.105 227 S CA -0.566 57.632 58.200 -0.004 0.000 1.018 227 S CB 2.247 65.447 63.200 -0.001 0.000 1.021 227 S HN 0.395 nan 8.310 nan 0.000 0.483 228 V N 2.424 122.366 119.914 0.048 0.000 5.578 228 V HA -0.207 3.913 4.120 0.001 0.000 0.275 228 V C 0.215 176.385 176.094 0.126 0.000 0.642 228 V CA 0.245 62.600 62.300 0.091 0.000 0.613 228 V CB -1.792 30.068 31.823 0.062 0.000 0.301 228 V HN 0.742 nan 8.190 nan 0.000 0.782 229 L N 1.923 123.246 121.223 0.167 0.000 2.584 229 L HA 0.267 4.607 4.340 0.001 0.000 0.272 229 L C 0.591 177.684 176.870 0.373 0.000 1.195 229 L CA 0.679 55.648 54.840 0.214 0.000 0.920 229 L CB 0.958 43.093 42.059 0.128 0.000 1.173 229 L HN 0.215 nan 8.230 nan 0.000 0.489 230 V N 5.066 125.121 119.914 0.234 0.000 2.673 230 V HA 0.032 4.153 4.120 0.001 0.000 0.303 230 V C 0.495 176.689 176.094 0.166 0.000 1.046 230 V CA 0.258 62.655 62.300 0.163 0.000 1.126 230 V CB 0.576 32.473 31.823 0.123 0.000 0.934 230 V HN 0.947 nan 8.190 nan 0.000 0.487 231 D N 1.754 122.115 120.400 -0.065 0.000 2.615 231 D HA 0.027 4.668 4.640 0.001 0.000 0.236 231 D C 0.281 176.474 176.300 -0.179 0.000 1.233 231 D CA -0.441 53.359 54.000 -0.333 0.000 0.829 231 D CB -0.096 40.203 40.800 -0.835 0.000 1.024 231 D HN 0.667 nan 8.370 nan 0.000 0.490 232 D N 1.490 121.864 120.400 -0.043 0.000 2.801 232 D HA 0.130 4.770 4.640 0.001 0.000 0.232 232 D C 0.477 176.781 176.300 0.006 0.000 1.128 232 D CA -0.296 53.694 54.000 -0.017 0.000 1.003 232 D CB -0.383 40.429 40.800 0.021 0.000 1.110 232 D HN 0.499 nan 8.370 nan 0.000 0.477 233 M N -2.545 117.041 119.600 -0.023 0.000 2.956 233 M HA 0.446 4.927 4.480 0.001 0.000 0.272 233 M C -3.232 173.055 176.300 -0.021 0.000 1.132 233 M CA -1.579 53.721 55.300 0.001 0.000 0.805 233 M CB 1.035 33.654 32.600 0.032 0.000 1.639 233 M HN -0.379 nan 8.290 nan 0.000 0.520 234 P HA 0.236 nan 4.420 nan 0.000 0.266 234 P C -2.229 175.082 177.300 0.017 0.000 1.195 234 P CA -0.538 62.560 63.100 -0.003 0.000 0.768 234 P CB -0.104 31.601 31.700 0.008 0.000 0.838 235 P HA -0.294 nan 4.420 nan 0.000 0.217 235 P C 1.245 178.628 177.300 0.139 0.000 1.158 235 P CA 2.287 65.419 63.100 0.053 0.000 0.887 235 P CB -0.290 31.422 31.700 0.020 0.000 0.792 236 A N -0.988 121.879 122.820 0.077 0.000 1.933 236 A HA -0.138 4.182 4.320 0.001 0.000 0.218 236 A C 2.290 179.903 177.584 0.047 0.000 1.175 236 A CA 1.696 53.771 52.037 0.064 0.000 0.628 236 A CB -1.599 17.424 19.000 0.038 0.000 0.814 236 A HN 0.074 nan 8.150 nan 0.000 0.444 237 V N -2.642 117.288 119.914 0.027 0.000 2.667 237 V HA -0.200 3.921 4.120 0.001 0.000 0.252 237 V C 2.042 178.028 176.094 -0.180 0.000 1.065 237 V CA 1.565 63.828 62.300 -0.061 0.000 1.083 237 V CB -0.747 31.038 31.823 -0.064 0.000 0.692 237 V HN 0.862 nan 8.190 nan 0.000 0.468 238 W N 1.036 122.197 121.300 -0.232 0.000 2.523 238 W HA 0.009 4.670 4.660 0.001 0.000 0.278 238 W C 2.199 178.653 176.519 -0.108 0.000 1.236 238 W CA 1.003 58.223 57.345 -0.208 0.000 1.306 238 W CB 0.191 29.579 29.460 -0.119 0.000 1.101 238 W HN 0.206 nan 8.180 nan 0.000 0.577 239 E N -0.435 119.802 120.200 0.061 0.000 2.072 239 E HA -0.084 4.267 4.350 0.001 0.000 0.191 239 E C 2.475 179.011 176.600 -0.106 0.000 0.985 239 E CA 1.853 58.224 56.400 -0.049 0.000 0.801 239 E CB -0.853 28.874 29.700 0.044 0.000 0.750 239 E HN 0.294 nan 8.360 nan 0.000 0.452 240 G N 0.051 108.823 108.800 -0.047 0.000 2.480 240 G HA2 -0.320 3.641 3.960 0.001 0.000 0.216 240 G HA3 -0.320 3.641 3.960 0.001 0.000 0.216 240 G C 1.152 176.077 174.900 0.043 0.000 1.200 240 G CA 1.362 46.468 45.100 0.010 0.000 0.782 240 G HN 0.364 nan 8.290 nan 0.000 0.554 241 H N 0.998 119.986 119.070 -0.135 0.000 2.289 241 H HA -0.145 4.411 4.556 0.001 0.000 0.296 241 H C 2.906 178.040 175.328 -0.323 0.000 1.091 241 H CA 1.447 57.384 56.048 -0.186 0.000 1.274 241 H CB 0.014 29.680 29.762 -0.161 0.000 1.364 241 H HN 0.418 nan 8.280 nan 0.000 0.490 242 R N 1.040 121.364 120.500 -0.293 0.000 2.115 242 R HA -0.073 4.267 4.340 0.001 0.000 0.230 242 R C 2.423 178.550 176.300 -0.287 0.000 1.111 242 R CA 1.415 57.281 56.100 -0.391 0.000 0.976 242 R CB -0.485 29.468 30.300 -0.577 0.000 0.870 242 R HN 0.211 nan 8.270 nan 0.000 0.445 243 S N 0.782 116.357 115.700 -0.207 0.000 2.469 243 S HA -0.039 4.431 4.470 0.001 0.000 0.238 243 S C 1.411 175.937 174.600 -0.123 0.000 0.998 243 S CA 0.597 58.717 58.200 -0.133 0.000 0.957 243 S CB -0.006 63.146 63.200 -0.081 0.000 0.764 243 S HN 0.205 nan 8.310 nan 0.000 0.514 244 K N 1.098 121.398 120.400 -0.168 0.000 2.432 244 K HA 0.275 4.595 4.320 0.001 0.000 0.196 244 K C 0.244 176.719 176.600 -0.209 0.000 1.038 244 K CA 0.044 56.250 56.287 -0.136 0.000 0.986 244 K CB -0.594 31.853 32.500 -0.089 0.000 0.782 244 K HN 0.339 nan 8.250 nan 0.000 0.485 245 V N 3.889 123.598 119.914 -0.342 0.000 2.439 245 V HA 0.018 4.139 4.120 0.001 0.000 0.271 245 V C -1.474 174.547 176.094 -0.122 0.000 1.040 245 V CA -0.995 61.137 62.300 -0.279 0.000 1.002 245 V CB 1.090 32.736 31.823 -0.296 0.000 1.000 245 V HN 0.035 nan 8.190 nan 0.000 0.477 246 P HA -0.137 nan 4.420 nan 0.000 0.214 246 P C 0.449 177.671 177.300 -0.130 0.000 1.163 246 P CA 0.735 63.796 63.100 -0.065 0.000 0.889 246 P CB 0.167 31.843 31.700 -0.040 0.000 0.790 247 L N -0.360 120.738 121.223 -0.208 0.000 2.369 247 L HA 0.110 4.450 4.340 0.001 0.000 0.279 247 L C -0.007 176.616 176.870 -0.411 0.000 1.108 247 L CA -0.037 54.537 54.840 -0.444 0.000 0.852 247 L CB -1.069 40.620 42.059 -0.617 0.000 1.169 247 L HN 0.156 nan 8.230 nan 0.000 0.452 248 Y N 2.080 122.353 120.300 -0.046 0.000 4.897 248 Y HA -0.364 4.186 4.550 0.001 0.000 0.263 248 Y C 1.137 176.994 175.900 -0.072 0.000 0.945 248 Y CA 0.669 58.738 58.100 -0.052 0.000 1.858 248 Y CB -2.369 36.061 38.460 -0.050 0.000 1.296 248 Y HN 0.733 nan 8.280 nan 0.000 0.490 249 Q N -0.527 119.279 119.800 0.010 0.000 2.453 249 Q HA -0.221 4.119 4.340 0.001 0.000 0.294 249 Q C 0.266 176.213 176.000 -0.087 0.000 1.295 249 Q CA 1.768 57.538 55.803 -0.055 0.000 0.853 249 Q CB -1.196 27.517 28.738 -0.042 0.000 1.193 249 Q HN 0.838 nan 8.270 nan 0.000 0.461 250 R N -1.142 119.309 120.500 -0.082 0.000 2.692 250 R HA 0.569 4.910 4.340 0.001 0.000 0.269 250 R C -1.264 174.951 176.300 -0.141 0.000 1.030 250 R CA -0.858 55.156 56.100 -0.143 0.000 0.882 250 R CB 1.101 31.354 30.300 -0.078 0.000 1.250 250 R HN 0.023 nan 8.270 nan 0.000 0.465 251 D N 1.357 121.637 120.400 -0.201 0.000 2.361 251 D HA 0.042 4.682 4.640 0.001 0.000 0.239 251 D C -0.194 176.082 176.300 -0.040 0.000 1.200 251 D CA -0.190 53.732 54.000 -0.130 0.000 0.915 251 D CB 0.961 41.682 40.800 -0.131 0.000 1.170 251 D HN 0.616 nan 8.370 nan 0.000 0.444 252 S N -0.483 115.211 115.700 -0.009 0.000 2.672 252 S HA 0.428 4.898 4.470 0.001 0.000 0.276 252 S C 0.282 174.895 174.600 0.021 0.000 1.207 252 S CA -0.690 57.523 58.200 0.021 0.000 1.002 252 S CB 0.992 64.212 63.200 0.034 0.000 0.998 252 S HN 0.701 nan 8.310 nan 0.000 0.542 253 S N 0.693 116.405 115.700 0.020 0.000 2.645 253 S HA 0.595 5.065 4.470 0.001 0.000 0.266 253 S C 1.340 175.954 174.600 0.022 0.000 1.258 253 S CA -0.425 57.788 58.200 0.021 0.000 0.990 253 S CB 0.583 63.788 63.200 0.010 0.000 0.967 253 S HN 1.319 nan 8.310 nan 0.000 0.556 254 A N 1.520 124.354 122.820 0.024 0.000 1.933 254 A HA 0.166 4.486 4.320 0.001 0.000 0.218 254 A C 2.388 179.986 177.584 0.023 0.000 1.175 254 A CA 1.731 53.782 52.037 0.023 0.000 0.628 254 A CB -1.693 17.322 19.000 0.024 0.000 0.814 254 A HN 1.362 nan 8.150 nan 0.000 0.444 255 A N 0.053 122.885 122.820 0.021 0.000 1.933 255 A HA -0.187 4.133 4.320 0.001 0.000 0.218 255 A C 1.822 179.421 177.584 0.024 0.000 1.175 255 A CA 1.607 53.657 52.037 0.022 0.000 0.628 255 A CB -0.580 18.430 19.000 0.017 0.000 0.814 255 A HN 0.648 nan 8.150 nan 0.000 0.444 256 E N -0.524 119.689 120.200 0.022 0.000 2.333 256 E HA -0.094 4.257 4.350 0.001 0.000 0.198 256 E C 1.663 178.283 176.600 0.032 0.000 1.007 256 E CA 1.106 57.522 56.400 0.028 0.000 0.845 256 E CB -0.128 29.593 29.700 0.035 0.000 0.766 256 E HN 0.495 nan 8.360 nan 0.000 0.507 257 V N 0.390 120.321 119.914 0.029 0.000 2.581 257 V HA -0.153 3.967 4.120 0.001 0.000 0.240 257 V C 2.366 178.480 176.094 0.033 0.000 1.054 257 V CA 1.405 63.723 62.300 0.029 0.000 1.076 257 V CB 0.057 31.894 31.823 0.023 0.000 0.748 257 V HN 0.299 nan 8.190 nan 0.000 0.474 258 S N 0.308 116.026 115.700 0.031 0.000 2.382 258 S HA -0.258 4.213 4.470 0.001 0.000 0.228 258 S C 1.582 176.208 174.600 0.043 0.000 1.027 258 S CA 1.684 59.902 58.200 0.031 0.000 0.991 258 S CB -0.582 62.634 63.200 0.027 0.000 0.823 258 S HN 0.552 nan 8.310 nan 0.000 0.469 259 D N 1.576 122.006 120.400 0.049 0.000 2.149 259 D HA -0.048 4.593 4.640 0.001 0.000 0.198 259 D C 2.078 178.441 176.300 0.104 0.000 0.990 259 D CA 1.014 55.055 54.000 0.068 0.000 0.839 259 D CB -0.495 40.335 40.800 0.050 0.000 0.948 259 D HN 0.375 nan 8.370 nan 0.000 0.460 260 V N 0.599 120.567 119.914 0.089 0.000 2.358 260 V HA -0.193 3.927 4.120 0.001 0.000 0.246 260 V C 2.688 178.869 176.094 0.145 0.000 1.047 260 V CA 0.911 63.288 62.300 0.127 0.000 1.035 260 V CB -0.467 31.404 31.823 0.081 0.000 0.658 260 V HN 0.053 nan 8.190 nan 0.000 0.452 261 V N 0.077 120.038 119.914 0.078 0.000 2.287 261 V HA -0.259 3.861 4.120 0.001 0.000 0.248 261 V C 2.354 178.464 176.094 0.027 0.000 1.053 261 V CA 1.879 64.201 62.300 0.038 0.000 1.027 261 V CB -0.598 31.229 31.823 0.008 0.000 0.646 261 V HN 0.379 nan 8.190 nan 0.000 0.447 262 I N -0.458 120.141 120.570 0.048 0.000 2.226 262 I HA -0.214 3.956 4.170 0.001 0.000 0.245 262 I C 2.297 178.457 176.117 0.073 0.000 1.100 262 I CA 1.544 62.866 61.300 0.037 0.000 1.374 262 I CB -1.407 36.631 38.000 0.064 0.000 1.057 262 I HN 0.376 nan 8.210 nan 0.000 0.413 263 F N 1.783 121.740 119.950 0.012 0.000 2.095 263 F HA -0.195 4.332 4.527 0.001 0.000 0.298 263 F C 2.314 178.127 175.800 0.022 0.000 1.104 263 F CA 1.595 59.608 58.000 0.022 0.000 1.232 263 F CB -0.509 38.503 39.000 0.020 0.000 0.987 263 F HN -0.054 nan 8.300 nan 0.000 0.475 264 L N -0.757 120.372 121.223 -0.156 0.000 2.265 264 L HA -0.273 4.068 4.340 0.001 0.000 0.215 264 L C 2.281 179.017 176.870 -0.225 0.000 1.117 264 L CA 0.866 55.562 54.840 -0.241 0.000 0.782 264 L CB -0.876 41.160 42.059 -0.038 0.000 0.914 264 L HN 0.308 nan 8.230 nan 0.000 0.441 265 C N -0.819 118.386 119.300 -0.158 0.000 2.594 265 C HA 0.048 4.509 4.460 0.001 0.000 0.265 265 C C 1.858 176.809 174.990 -0.064 0.000 1.351 265 C CA -0.208 58.752 59.018 -0.097 0.000 1.744 265 C CB -0.813 26.862 27.740 -0.108 0.000 1.890 265 C HN 0.556 nan 8.230 nan 0.000 0.551 266 S N 1.080 116.690 115.700 -0.149 0.000 2.603 266 S HA 0.160 4.630 4.470 0.001 0.000 0.268 266 S C 1.186 175.707 174.600 -0.132 0.000 1.317 266 S CA 0.378 58.518 58.200 -0.101 0.000 1.012 266 S CB 0.949 64.092 63.200 -0.094 0.000 0.926 266 S HN 0.568 nan 8.310 nan 0.000 0.539 267 S N 1.410 117.073 115.700 -0.061 0.000 2.469 267 S HA -0.096 4.375 4.470 0.001 0.000 0.238 267 S C 1.305 175.875 174.600 -0.049 0.000 0.998 267 S CA 0.714 58.886 58.200 -0.047 0.000 0.957 267 S CB -0.578 62.607 63.200 -0.025 0.000 0.764 267 S HN 0.791 nan 8.310 nan 0.000 0.514 268 K N 1.039 121.401 120.400 -0.063 0.000 2.515 268 K HA 0.206 4.527 4.320 0.001 0.000 0.196 268 K C 1.447 177.995 176.600 -0.087 0.000 1.038 268 K CA 0.760 57.038 56.287 -0.014 0.000 0.967 268 K CB -0.164 32.403 32.500 0.112 0.000 0.780 268 K HN 0.538 nan 8.250 nan 0.000 0.483 269 A N 1.314 123.966 122.820 -0.280 0.000 2.465 269 A HA 0.022 4.343 4.320 0.001 0.000 0.255 269 A C 1.358 178.890 177.584 -0.086 0.000 1.274 269 A CA -0.300 51.571 52.037 -0.276 0.000 0.920 269 A CB -0.165 18.447 19.000 -0.647 0.000 1.033 269 A HN 0.267 nan 8.150 nan 0.000 0.516 270 K N -1.500 118.885 120.400 -0.024 0.000 2.519 270 K HA -0.130 4.191 4.320 0.001 0.000 0.196 270 K C 0.943 177.603 176.600 0.101 0.000 1.041 270 K CA 1.348 57.653 56.287 0.030 0.000 0.954 270 K CB -0.363 32.161 32.500 0.040 0.000 0.774 270 K HN 0.425 nan 8.250 nan 0.000 0.480 271 Y N 1.265 121.560 120.300 -0.009 0.000 2.458 271 Y HA 0.355 4.905 4.550 0.001 0.000 0.256 271 Y C 0.095 176.000 175.900 0.010 0.000 1.159 271 Y CA -0.948 57.156 58.100 0.007 0.000 1.261 271 Y CB 0.591 39.061 38.460 0.017 0.000 1.119 271 Y HN -0.095 nan 8.280 nan 0.000 0.524 272 I N 0.827 121.419 120.570 0.038 0.000 2.371 272 I HA 0.271 4.442 4.170 0.001 0.000 0.290 272 I C 0.133 176.215 176.117 -0.058 0.000 1.028 272 I CA 0.075 61.373 61.300 -0.002 0.000 1.345 272 I CB 1.235 39.257 38.000 0.038 0.000 1.407 272 I HN -0.075 nan 8.210 nan 0.000 0.501 273 T N 3.436 117.943 114.554 -0.078 0.000 2.957 273 T HA 0.505 4.856 4.350 0.001 0.000 0.336 273 T C 0.203 174.867 174.700 -0.060 0.000 1.462 273 T CA 0.231 62.288 62.100 -0.072 0.000 1.073 273 T CB 1.374 70.186 68.868 -0.093 0.000 1.319 273 T HN 0.976 nan 8.240 nan 0.000 0.485 274 G N 2.299 111.070 108.800 -0.047 0.000 2.143 274 G HA2 -0.178 3.782 3.960 0.001 0.000 0.248 274 G HA3 -0.178 3.782 3.960 0.001 0.000 0.248 274 G C 0.114 174.997 174.900 -0.028 0.000 0.991 274 G CA 0.833 45.909 45.100 -0.039 0.000 0.689 274 G HN 1.532 nan 8.290 nan 0.000 0.522 275 T N -2.750 111.791 114.554 -0.021 0.000 2.908 275 T HA 0.648 4.999 4.350 0.001 0.000 0.290 275 T C -0.117 174.579 174.700 -0.006 0.000 1.034 275 T CA -0.427 61.668 62.100 -0.008 0.000 1.010 275 T CB 2.609 71.481 68.868 0.007 0.000 1.068 275 T HN 0.625 nan 8.240 nan 0.000 0.481 276 C N 2.361 121.659 119.300 -0.004 0.000 2.351 276 C HA 0.724 5.184 4.460 0.001 0.000 0.326 276 C C 0.035 175.029 174.990 0.007 0.000 1.272 276 C CA -0.672 58.344 59.018 -0.004 0.000 1.650 276 C CB 0.696 28.427 27.740 -0.014 0.000 2.257 276 C HN 0.821 nan 8.230 nan 0.000 0.505 277 V N 4.475 124.398 119.914 0.015 0.000 2.347 277 V HA 0.284 4.404 4.120 0.001 0.000 0.280 277 V C 0.179 176.282 176.094 0.015 0.000 1.021 277 V CA -0.557 61.757 62.300 0.023 0.000 0.847 277 V CB 0.952 32.803 31.823 0.047 0.000 0.990 277 V HN 0.792 nan 8.190 nan 0.000 0.444 278 K N 3.172 123.577 120.400 0.008 0.000 2.350 278 K HA 0.442 4.763 4.320 0.001 0.000 0.279 278 K C -0.558 176.050 176.600 0.012 0.000 1.027 278 K CA -0.224 56.067 56.287 0.006 0.000 0.969 278 K CB 1.360 33.860 32.500 -0.001 0.000 0.954 278 K HN 0.467 nan 8.250 nan 0.000 0.474 279 V N 3.849 123.772 119.914 0.016 0.000 2.384 279 V HA 0.030 4.150 4.120 0.001 0.000 0.257 279 V C -0.386 175.723 176.094 0.025 0.000 0.969 279 V CA -0.476 61.836 62.300 0.020 0.000 0.910 279 V CB 0.349 32.186 31.823 0.024 0.000 1.150 279 V HN 0.893 nan 8.190 nan 0.000 0.481 280 D N 0.887 121.302 120.400 0.026 0.000 2.527 280 D HA 0.152 4.793 4.640 0.001 0.000 0.224 280 D C 1.408 177.733 176.300 0.041 0.000 1.217 280 D CA 0.351 54.381 54.000 0.049 0.000 0.819 280 D CB 0.681 41.524 40.800 0.072 0.000 1.061 280 D HN 0.548 nan 8.370 nan 0.000 0.515 281 G N 0.632 109.432 108.800 -0.001 0.000 2.296 281 G HA2 -0.095 3.866 3.960 0.001 0.000 0.282 281 G HA3 -0.095 3.866 3.960 0.001 0.000 0.282 281 G C 1.257 176.127 174.900 -0.051 0.000 1.014 281 G CA 0.792 45.856 45.100 -0.061 0.000 0.812 281 G HN 1.445 nan 8.290 nan 0.000 0.508 282 G N -2.048 106.750 108.800 -0.005 0.000 2.157 282 G HA2 -0.295 3.665 3.960 0.001 0.000 0.248 282 G HA3 -0.295 3.665 3.960 0.001 0.000 0.248 282 G C 0.943 175.888 174.900 0.075 0.000 0.979 282 G CA 1.090 46.193 45.100 0.005 0.000 0.650 282 G HN 1.326 nan 8.290 nan 0.000 0.529 283 Y N 2.716 122.979 120.300 -0.062 0.000 2.207 283 Y HA -0.174 4.376 4.550 0.001 0.000 0.287 283 Y C 2.830 178.700 175.900 -0.049 0.000 1.156 283 Y CA 2.259 60.325 58.100 -0.058 0.000 1.182 283 Y CB -0.621 37.803 38.460 -0.060 0.000 0.979 283 Y HN 0.650 nan 8.280 nan 0.000 0.521 284 S N -0.754 114.908 115.700 -0.064 0.000 2.507 284 S HA -0.098 4.372 4.470 0.001 0.000 0.235 284 S C 1.769 176.308 174.600 -0.103 0.000 0.988 284 S CA 1.033 59.141 58.200 -0.152 0.000 0.944 284 S CB -0.856 62.286 63.200 -0.097 0.000 0.762 284 S HN 0.486 nan 8.310 nan 0.000 0.526 285 L N 2.081 123.274 121.223 -0.051 0.000 2.554 285 L HA 0.128 4.469 4.340 0.001 0.000 0.226 285 L C 1.487 178.337 176.870 -0.034 0.000 1.137 285 L CA 0.380 55.198 54.840 -0.037 0.000 0.863 285 L CB -0.907 41.140 42.059 -0.020 0.000 0.985 285 L HN 0.454 nan 8.230 nan 0.000 0.451 286 T N -0.524 114.006 114.554 -0.039 0.000 2.816 286 T HA 0.477 4.828 4.350 0.001 0.000 0.282 286 T C 0.074 174.743 174.700 -0.050 0.000 0.993 286 T CA -0.755 61.334 62.100 -0.019 0.000 0.994 286 T CB 1.456 70.353 68.868 0.049 0.000 1.025 286 T HN 0.328 nan 8.240 nan 0.000 0.529 287 R N 0.100 120.585 120.500 -0.025 0.000 2.771 287 R HA 0.773 5.113 4.340 0.001 0.000 0.274 287 R C -0.182 176.110 176.300 -0.012 0.000 0.987 287 R CA -1.204 54.879 56.100 -0.029 0.000 0.908 287 R CB 1.303 31.589 30.300 -0.023 0.000 1.213 287 R HN 0.792 nan 8.270 nan 0.000 0.468 288 A N 0.000 122.811 122.820 -0.014 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 288 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486