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 1q6e_1_A DATA FIRST_RESID 6 DATA SEQUENCE NMLLNYVPVY VMLPLGVVNV DNVFEDPDGL KEQLLQLRAA GVDGVMVDVW DATA SEQUENCE WGIIELKGPK QYDWRAYRSL LQLVQECGLT LQAIMSFHQC GGNVGDIVNI DATA SEQUENCE PIPQWVLDIG ESNHDIFYTN RSGTRNKEYL TVGVDNEPIF HGRTAIEIYS DATA SEQUENCE DYMKSFRENM SDFLESGLII DIYVGLGPAG ELRYPSYPQS QGWEFPGIGE DATA SEQUENCE FQCYDKYLKA DFKAAVARAG HPEWELPDDA GKYNDVPEST GFFKSNGTYV DATA SEQUENCE TEKGKFFLTW YSNKLLNHGD QILDEANKAF LGCKVKLAIK VSGIHWWYKV DATA SEQUENCE ENHAAELTAG YYNLNDRDGY RPIARMLSRH HAILNFTCLE MRDSEQPSDA DATA SEQUENCE KSGPQELVQQ VLSGGWREDI RVAGENALPR YDATAYNQII LNARPQGVNN DATA SEQUENCE NGPPKLSMFG VTYLRLSDDL LQKSNFNIFK KFVLKMHADQ DYCANPQKYN DATA SEQUENCE HAITPLKPSA PKIPIEVLLE ATKPTLPFPW LPETDMKVDG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.500 175.510 -0.016 0.000 1.280 6 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 6 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 7 M N 1.858 121.447 119.600 -0.017 0.000 2.195 7 M HA -0.123 4.357 4.480 0.001 0.000 0.260 7 M C 1.771 178.071 176.300 0.000 0.000 1.066 7 M CA 1.078 56.370 55.300 -0.014 0.000 1.089 7 M CB -0.824 31.765 32.600 -0.018 0.000 1.377 7 M HN 0.575 nan 8.290 nan 0.000 0.411 8 L N 0.258 121.482 121.223 0.001 0.000 2.263 8 L HA -0.184 4.156 4.340 0.001 0.000 0.216 8 L C 2.016 178.910 176.870 0.040 0.000 1.111 8 L CA 1.328 56.173 54.840 0.009 0.000 0.773 8 L CB -0.941 41.097 42.059 -0.036 0.000 0.906 8 L HN 0.195 nan 8.230 nan 0.000 0.439 9 L N -0.859 120.382 121.223 0.030 0.000 2.376 9 L HA -0.081 4.260 4.340 0.001 0.000 0.219 9 L C 1.911 178.809 176.870 0.045 0.000 1.133 9 L CA 1.181 56.050 54.840 0.048 0.000 0.816 9 L CB -0.868 41.203 42.059 0.019 0.000 0.933 9 L HN 0.397 nan 8.230 nan 0.000 0.449 10 N N -1.935 116.777 118.700 0.020 0.000 2.280 10 N HA -0.075 4.665 4.740 0.001 0.000 0.192 10 N C -0.005 175.493 175.510 -0.020 0.000 1.109 10 N CA -0.063 52.981 53.050 -0.011 0.000 0.855 10 N CB 0.357 38.821 38.487 -0.038 0.000 0.974 10 N HN 0.197 nan 8.380 nan 0.000 0.482 11 Y N 2.181 122.362 120.300 -0.198 0.000 2.650 11 Y HA 0.044 4.594 4.550 0.001 0.000 0.331 11 Y C -0.218 175.408 175.900 -0.456 0.000 1.165 11 Y CA 0.058 57.932 58.100 -0.376 0.000 1.473 11 Y CB 0.414 38.519 38.460 -0.591 0.000 1.224 11 Y HN -0.288 nan 8.280 nan 0.000 0.533 12 V N 9.826 129.521 119.914 -0.366 0.000 2.378 12 V HA 0.315 4.436 4.120 0.001 0.000 0.288 12 V C -2.096 173.758 176.094 -0.401 0.000 1.016 12 V CA -2.087 60.048 62.300 -0.274 0.000 0.840 12 V CB 1.347 33.087 31.823 -0.137 0.000 0.994 12 V HN 0.716 nan 8.190 nan 0.000 0.431 13 P HA 0.136 nan 4.420 nan 0.000 0.268 13 P C -0.746 176.311 177.300 -0.404 0.000 1.205 13 P CA 0.147 63.036 63.100 -0.352 0.000 0.771 13 P CB 1.390 32.917 31.700 -0.287 0.000 0.858 14 V N 4.450 124.079 119.914 -0.475 0.000 2.495 14 V HA 0.356 4.477 4.120 0.001 0.000 0.298 14 V C -0.404 175.430 176.094 -0.433 0.000 1.031 14 V CA -0.368 61.705 62.300 -0.378 0.000 0.871 14 V CB 0.892 32.451 31.823 -0.440 0.000 0.988 14 V HN 0.428 nan 8.190 nan 0.000 0.432 15 Y N 2.612 123.021 120.300 0.181 0.000 2.562 15 Y HA 0.774 5.325 4.550 0.001 0.000 0.343 15 Y C -0.083 175.975 175.900 0.263 0.000 1.025 15 Y CA -1.119 57.098 58.100 0.196 0.000 1.082 15 Y CB 2.159 40.715 38.460 0.160 0.000 1.264 15 Y HN 0.321 nan 8.280 nan 0.000 0.478 16 V N 3.179 123.326 119.914 0.389 0.000 2.588 16 V HA 0.347 4.467 4.120 0.001 0.000 0.304 16 V C -0.279 175.954 176.094 0.232 0.000 1.042 16 V CA -1.116 61.394 62.300 0.350 0.000 0.877 16 V CB 1.751 33.761 31.823 0.312 0.000 0.996 16 V HN 0.742 nan 8.190 nan 0.000 0.425 17 M N 4.856 124.564 119.600 0.180 0.000 2.219 17 M HA 0.346 4.826 4.480 0.001 0.000 0.353 17 M C -0.290 176.070 176.300 0.100 0.000 1.304 17 M CA 0.131 55.487 55.300 0.093 0.000 1.115 17 M CB 0.505 33.126 32.600 0.036 0.000 1.664 17 M HN 0.442 nan 8.290 nan 0.000 0.459 18 L N 4.075 125.349 121.223 0.085 0.000 2.466 18 L HA 0.328 4.668 4.340 0.001 0.000 0.257 18 L C -1.999 174.930 176.870 0.097 0.000 1.189 18 L CA -1.959 52.936 54.840 0.092 0.000 0.813 18 L CB 0.119 42.229 42.059 0.086 0.000 1.118 18 L HN 0.351 nan 8.230 nan 0.000 0.471 19 P HA 0.069 nan 4.420 nan 0.000 0.269 19 P C -0.751 176.634 177.300 0.142 0.000 1.215 19 P CA -0.141 63.022 63.100 0.104 0.000 0.780 19 P CB 0.412 32.167 31.700 0.091 0.000 0.898 20 L N 1.579 122.895 121.223 0.154 0.000 2.397 20 L HA 0.351 4.692 4.340 0.001 0.000 0.271 20 L C 1.641 178.616 176.870 0.175 0.000 1.148 20 L CA 0.506 55.484 54.840 0.231 0.000 0.825 20 L CB -0.410 41.771 42.059 0.204 0.000 1.117 20 L HN 0.775 nan 8.230 nan 0.000 0.456 21 G N 1.803 110.736 108.800 0.222 0.000 2.143 21 G HA2 -0.282 3.679 3.960 0.001 0.000 0.249 21 G HA3 -0.282 3.679 3.960 0.001 0.000 0.249 21 G C 0.729 175.703 174.900 0.123 0.000 0.981 21 G CA 0.369 45.538 45.100 0.116 0.000 0.665 21 G HN 0.581 nan 8.290 nan 0.000 0.528 22 V N -0.461 119.544 119.914 0.152 0.000 2.546 22 V HA 0.073 4.193 4.120 0.001 0.000 0.254 22 V C 1.533 177.714 176.094 0.144 0.000 1.076 22 V CA 2.563 64.953 62.300 0.150 0.000 1.087 22 V CB 0.178 32.074 31.823 0.121 0.000 0.674 22 V HN 1.318 nan 8.190 nan 0.000 0.470 23 V N 2.614 122.558 119.914 0.051 0.000 2.407 23 V HA 0.511 4.632 4.120 0.001 0.000 0.291 23 V C -0.026 176.099 176.094 0.052 0.000 1.018 23 V CA -0.655 61.635 62.300 -0.017 0.000 0.842 23 V CB 1.306 32.906 31.823 -0.371 0.000 0.996 23 V HN 0.802 nan 8.190 nan 0.000 0.426 24 N N 5.181 123.912 118.700 0.052 0.000 2.317 24 N HA 0.050 4.790 4.740 0.001 0.000 0.245 24 N C 0.912 176.430 175.510 0.014 0.000 1.294 24 N CA 0.409 53.473 53.050 0.023 0.000 0.924 24 N CB 1.005 39.502 38.487 0.018 0.000 1.186 24 N HN 0.369 nan 8.380 nan 0.000 0.495 25 V N -0.535 119.363 119.914 -0.027 0.000 2.867 25 V HA -0.155 3.965 4.120 0.001 0.000 0.260 25 V C 0.431 176.526 176.094 0.002 0.000 1.099 25 V CA 1.755 64.034 62.300 -0.035 0.000 1.122 25 V CB -0.810 30.969 31.823 -0.073 0.000 0.708 25 V HN 0.607 nan 8.190 nan 0.000 0.490 26 D N 0.365 120.774 120.400 0.014 0.000 2.328 26 D HA 0.043 4.684 4.640 0.001 0.000 0.221 26 D C 0.729 177.057 176.300 0.046 0.000 1.072 26 D CA 0.170 54.185 54.000 0.025 0.000 0.850 26 D CB -0.192 40.620 40.800 0.019 0.000 0.922 26 D HN 0.499 nan 8.370 nan 0.000 0.516 27 N N 0.517 119.254 118.700 0.061 0.000 2.746 27 N HA -0.172 4.569 4.740 0.001 0.000 0.250 27 N C -1.480 174.075 175.510 0.076 0.000 1.055 27 N CA 0.222 53.323 53.050 0.085 0.000 0.699 27 N CB -1.292 37.255 38.487 0.100 0.000 0.919 27 N HN -0.046 nan 8.380 nan 0.000 0.548 28 V N 2.037 121.993 119.914 0.070 0.000 2.531 28 V HA 0.390 4.511 4.120 0.001 0.000 0.301 28 V C 0.083 176.264 176.094 0.146 0.000 1.034 28 V CA -0.956 61.399 62.300 0.092 0.000 0.865 28 V CB 1.531 33.393 31.823 0.065 0.000 0.995 28 V HN 0.208 nan 8.190 nan 0.000 0.424 29 F N 4.502 124.431 119.950 -0.035 0.000 2.600 29 F HA 0.325 4.853 4.527 0.000 0.000 0.345 29 F C 1.390 177.177 175.800 -0.023 0.000 1.271 29 F CA -0.641 57.330 58.000 -0.049 0.000 1.138 29 F CB -0.436 38.538 39.000 -0.044 0.000 1.449 29 F HN 0.757 nan 8.300 nan 0.000 0.645 30 E N 1.821 122.097 120.200 0.127 0.000 2.045 30 E HA -0.274 4.076 4.350 0.001 0.000 0.212 30 E C 0.122 176.624 176.600 -0.165 0.000 1.039 30 E CA 1.828 58.215 56.400 -0.021 0.000 0.860 30 E CB -0.029 29.685 29.700 0.024 0.000 0.776 30 E HN 0.453 nan 8.360 nan 0.000 0.467 31 D N -0.686 119.588 120.400 -0.210 0.000 2.434 31 D HA 0.145 4.786 4.640 0.001 0.000 0.275 31 D C -2.165 173.889 176.300 -0.410 0.000 1.172 31 D CA -2.193 51.659 54.000 -0.246 0.000 0.916 31 D CB 1.117 41.855 40.800 -0.103 0.000 1.041 31 D HN -0.207 nan 8.370 nan 0.000 0.501 32 P HA -0.070 nan 4.420 nan 0.000 0.215 32 P C 0.862 178.022 177.300 -0.233 0.000 1.157 32 P CA 0.804 63.485 63.100 -0.700 0.000 0.863 32 P CB 0.386 31.689 31.700 -0.663 0.000 0.787 33 D N -0.638 119.655 120.400 -0.178 0.000 2.117 33 D HA -0.114 4.526 4.640 0.001 0.000 0.197 33 D C 2.236 178.498 176.300 -0.062 0.000 0.987 33 D CA 1.749 55.695 54.000 -0.090 0.000 0.829 33 D CB -0.998 39.755 40.800 -0.079 0.000 0.961 33 D HN 0.198 nan 8.370 nan 0.000 0.460 34 G N 1.465 110.221 108.800 -0.073 0.000 2.421 34 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 34 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 34 G C 1.692 176.582 174.900 -0.016 0.000 1.171 34 G CA 0.049 45.123 45.100 -0.044 0.000 0.775 34 G HN 0.208 nan 8.290 nan 0.000 0.543 35 L N 0.271 121.497 121.223 0.005 0.000 2.046 35 L HA -0.058 4.282 4.340 0.001 0.000 0.208 35 L C 2.865 179.771 176.870 0.059 0.000 1.077 35 L CA 1.994 56.875 54.840 0.069 0.000 0.747 35 L CB -0.350 41.821 42.059 0.186 0.000 0.896 35 L HN 0.297 nan 8.230 nan 0.000 0.432 36 K N 0.358 120.785 120.400 0.045 0.000 2.020 36 K HA -0.260 4.060 4.320 0.001 0.000 0.212 36 K C 1.879 178.491 176.600 0.020 0.000 1.050 36 K CA 2.246 58.558 56.287 0.042 0.000 0.929 36 K CB -0.115 32.401 32.500 0.027 0.000 0.714 36 K HN 0.596 nan 8.250 nan 0.000 0.443 37 E N 0.301 120.500 120.200 -0.002 0.000 2.085 37 E HA -0.267 4.083 4.350 0.001 0.000 0.194 37 E C 2.111 178.695 176.600 -0.028 0.000 0.994 37 E CA 1.251 57.641 56.400 -0.017 0.000 0.801 37 E CB -0.309 29.373 29.700 -0.031 0.000 0.743 37 E HN 0.448 nan 8.360 nan 0.000 0.453 38 Q N 0.176 119.959 119.800 -0.028 0.000 2.050 38 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 38 Q C 2.263 178.257 176.000 -0.010 0.000 0.980 38 Q CA 1.079 56.855 55.803 -0.046 0.000 0.840 38 Q CB -0.112 28.609 28.738 -0.028 0.000 0.898 38 Q HN 0.216 nan 8.270 nan 0.000 0.424 39 L N 0.556 121.795 121.223 0.027 0.000 2.042 39 L HA -0.183 4.157 4.340 0.001 0.000 0.210 39 L C 2.131 179.027 176.870 0.044 0.000 1.076 39 L CA 1.588 56.458 54.840 0.050 0.000 0.749 39 L CB -0.783 41.316 42.059 0.066 0.000 0.893 39 L HN 0.245 nan 8.230 nan 0.000 0.432 40 L N -1.450 119.791 121.223 0.030 0.000 2.131 40 L HA -0.244 4.097 4.340 0.001 0.000 0.210 40 L C 2.546 179.440 176.870 0.040 0.000 1.092 40 L CA 1.025 55.882 54.840 0.029 0.000 0.759 40 L CB -0.446 41.625 42.059 0.020 0.000 0.903 40 L HN 0.409 nan 8.230 nan 0.000 0.435 41 Q N -0.565 119.253 119.800 0.030 0.000 2.123 41 Q HA -0.170 4.170 4.340 0.001 0.000 0.199 41 Q C 2.275 178.412 176.000 0.228 0.000 0.966 41 Q CA 1.013 56.859 55.803 0.071 0.000 0.845 41 Q CB -0.039 28.623 28.738 -0.126 0.000 0.907 41 Q HN 0.341 nan 8.270 nan 0.000 0.439 42 L N 0.561 121.887 121.223 0.171 0.000 2.046 42 L HA -0.185 4.155 4.340 0.001 0.000 0.208 42 L C 2.413 179.353 176.870 0.117 0.000 1.077 42 L CA 1.569 56.543 54.840 0.223 0.000 0.747 42 L CB -0.659 41.495 42.059 0.159 0.000 0.896 42 L HN 0.083 nan 8.230 nan 0.000 0.432 43 R N 0.289 120.816 120.500 0.046 0.000 2.083 43 R HA -0.136 4.204 4.340 0.001 0.000 0.237 43 R C 2.141 178.402 176.300 -0.065 0.000 1.137 43 R CA 1.845 57.914 56.100 -0.052 0.000 0.951 43 R CB -0.839 29.443 30.300 -0.031 0.000 0.851 43 R HN 0.321 nan 8.270 nan 0.000 0.434 44 A N -0.143 122.691 122.820 0.022 0.000 2.015 44 A HA 0.078 4.398 4.320 0.001 0.000 0.219 44 A C 2.187 179.784 177.584 0.023 0.000 1.163 44 A CA 1.444 53.500 52.037 0.032 0.000 0.646 44 A CB -0.723 18.324 19.000 0.078 0.000 0.806 44 A HN 0.470 nan 8.150 nan 0.000 0.448 45 A N -1.816 121.036 122.820 0.055 0.000 2.206 45 A HA 0.388 4.709 4.320 0.001 0.000 0.211 45 A C 1.814 179.332 177.584 -0.110 0.000 1.158 45 A CA 1.295 53.304 52.037 -0.047 0.000 0.761 45 A CB -0.809 18.180 19.000 -0.020 0.000 0.801 45 A HN 1.832 nan 8.150 nan 0.000 0.473 46 G N -1.714 107.029 108.800 -0.094 0.000 2.157 46 G HA2 -0.189 3.771 3.960 0.001 0.000 0.239 46 G HA3 -0.189 3.771 3.960 0.001 0.000 0.239 46 G C 0.181 175.062 174.900 -0.032 0.000 0.982 46 G CA 0.017 45.076 45.100 -0.069 0.000 0.650 46 G HN 0.751 nan 8.290 nan 0.000 0.527 47 V N 1.595 121.466 119.914 -0.073 0.000 2.599 47 V HA 0.113 4.233 4.120 0.001 0.000 0.300 47 V C 1.510 177.600 176.094 -0.005 0.000 1.034 47 V CA 0.848 63.141 62.300 -0.012 0.000 1.115 47 V CB 1.080 32.966 31.823 0.104 0.000 0.934 47 V HN 0.380 nan 8.190 nan 0.000 0.485 48 D N 3.048 123.476 120.400 0.045 0.000 2.149 48 D HA 0.111 4.751 4.640 0.001 0.000 0.201 48 D C 0.780 177.191 176.300 0.186 0.000 0.972 48 D CA 1.455 55.544 54.000 0.149 0.000 0.835 48 D CB 0.666 41.464 40.800 -0.003 0.000 0.966 48 D HN 0.745 nan 8.370 nan 0.000 0.476 49 G N -0.288 108.638 108.800 0.209 0.000 2.554 49 G HA2 0.455 4.415 3.960 0.001 0.000 0.306 49 G HA3 0.455 4.415 3.960 0.001 0.000 0.306 49 G C -1.454 173.682 174.900 0.394 0.000 1.320 49 G CA -0.213 45.124 45.100 0.396 0.000 0.800 49 G HN 0.073 nan 8.290 nan 0.000 0.481 50 V N -2.743 117.355 119.914 0.307 0.000 3.102 50 V HA 0.901 5.022 4.120 0.001 0.000 0.312 50 V C -0.346 175.826 176.094 0.129 0.000 1.135 50 V CA -1.052 61.379 62.300 0.219 0.000 1.022 50 V CB 1.966 33.877 31.823 0.147 0.000 1.056 50 V HN 1.099 nan 8.190 nan 0.000 0.436 51 M N 2.805 122.452 119.600 0.078 0.000 2.465 51 M HA 0.871 5.351 4.480 0.001 0.000 0.316 51 M C -1.906 174.379 176.300 -0.024 0.000 1.121 51 M CA -0.694 54.589 55.300 -0.029 0.000 0.934 51 M CB 1.976 34.514 32.600 -0.105 0.000 1.692 51 M HN 0.856 nan 8.290 nan 0.000 0.444 52 V N 3.934 123.813 119.914 -0.058 0.000 2.971 52 V HA 0.474 4.594 4.120 0.001 0.000 0.309 52 V C -1.446 174.562 176.094 -0.144 0.000 1.130 52 V CA -0.664 61.613 62.300 -0.037 0.000 0.964 52 V CB 2.646 34.498 31.823 0.048 0.000 1.029 52 V HN 0.917 nan 8.190 nan 0.000 0.427 53 D N 3.614 123.878 120.400 -0.225 0.000 2.277 53 D HA 0.316 4.956 4.640 0.001 0.000 0.249 53 D C -0.546 175.439 176.300 -0.525 0.000 1.134 53 D CA 0.085 53.709 54.000 -0.628 0.000 0.863 53 D CB 2.086 42.080 40.800 -1.343 0.000 1.143 53 D HN 0.330 nan 8.370 nan 0.000 0.458 54 V N 3.918 123.503 119.914 -0.549 0.000 2.240 54 V HA 0.101 4.221 4.120 0.001 0.000 0.265 54 V C -0.310 175.612 176.094 -0.286 0.000 1.073 54 V CA -0.907 61.077 62.300 -0.527 0.000 0.857 54 V CB -0.355 31.177 31.823 -0.484 0.000 1.114 54 V HN 0.445 nan 8.190 nan 0.000 0.469 55 W N 3.400 124.728 121.300 0.047 0.000 2.397 55 W HA 0.093 4.755 4.660 0.003 0.000 0.327 55 W C 1.070 177.692 176.519 0.171 0.000 1.421 55 W CA -0.144 57.238 57.345 0.063 0.000 1.288 55 W CB 0.315 29.828 29.460 0.089 0.000 1.312 55 W HN 0.772 nan 8.180 nan 0.000 0.559 56 W N 3.582 124.926 121.300 0.074 0.000 2.358 56 W HA -0.121 4.541 4.660 0.003 0.000 0.303 56 W C 1.939 178.558 176.519 0.167 0.000 1.208 56 W CA 2.134 59.476 57.345 -0.006 0.000 1.274 56 W CB -0.835 28.517 29.460 -0.180 0.000 1.138 56 W HN 0.414 nan 8.180 nan 0.000 0.515 57 G N 0.482 109.321 108.800 0.065 0.000 2.470 57 G HA2 -0.206 3.754 3.960 0.001 0.000 0.220 57 G HA3 -0.206 3.754 3.960 0.001 0.000 0.220 57 G C 1.521 176.405 174.900 -0.027 0.000 1.121 57 G CA 1.225 46.227 45.100 -0.165 0.000 0.766 57 G HN 0.385 nan 8.290 nan 0.000 0.553 58 I N -0.304 120.352 120.570 0.144 0.000 2.556 58 I HA 0.101 4.272 4.170 0.001 0.000 0.251 58 I C 2.466 178.683 176.117 0.166 0.000 1.105 58 I CA 0.320 61.717 61.300 0.162 0.000 1.436 58 I CB -0.028 38.143 38.000 0.285 0.000 1.139 58 I HN 0.080 nan 8.210 nan 0.000 0.438 59 I N 0.495 121.199 120.570 0.222 0.000 2.252 59 I HA -0.226 3.944 4.170 0.001 0.000 0.245 59 I C 1.801 177.999 176.117 0.135 0.000 1.102 59 I CA 1.370 62.727 61.300 0.095 0.000 1.385 59 I CB 0.011 37.949 38.000 -0.103 0.000 1.064 59 I HN 0.177 nan 8.210 nan 0.000 0.414 60 E N 0.959 121.343 120.200 0.306 0.000 2.542 60 E HA 0.034 4.384 4.350 0.001 0.000 0.224 60 E C 1.357 178.119 176.600 0.270 0.000 1.110 60 E CA -0.189 56.404 56.400 0.321 0.000 1.350 60 E CB 0.348 30.457 29.700 0.682 0.000 1.302 60 E HN 0.219 nan 8.360 nan 0.000 0.435 61 L N 1.109 122.416 121.223 0.139 0.000 1.988 61 L HA -0.087 4.253 4.340 0.001 0.000 0.207 61 L C 2.129 179.113 176.870 0.189 0.000 1.071 61 L CA 1.892 56.802 54.840 0.117 0.000 0.744 61 L CB -0.389 41.701 42.059 0.051 0.000 0.893 61 L HN 0.082 nan 8.230 nan 0.000 0.433 62 K N -0.112 120.340 120.400 0.088 0.000 2.089 62 K HA 0.031 4.351 4.320 0.001 0.000 0.210 62 K C 0.689 177.270 176.600 -0.033 0.000 1.048 62 K CA 1.350 57.653 56.287 0.028 0.000 0.926 62 K CB -0.517 31.970 32.500 -0.023 0.000 0.714 62 K HN 0.612 nan 8.250 nan 0.000 0.448 63 G N -2.445 106.254 108.800 -0.168 0.000 2.320 63 G HA2 0.239 4.200 3.960 0.001 0.000 0.296 63 G HA3 0.239 4.200 3.960 0.001 0.000 0.296 63 G C -3.015 171.305 174.900 -0.966 0.000 1.306 63 G CA -1.081 43.621 45.100 -0.664 0.000 0.836 63 G HN -0.166 nan 8.290 nan 0.000 0.517 64 P HA 0.209 nan 4.420 nan 0.000 0.263 64 P C -0.011 176.987 177.300 -0.503 0.000 1.195 64 P CA 0.568 63.096 63.100 -0.952 0.000 0.762 64 P CB 0.358 31.564 31.700 -0.823 0.000 0.799 65 K N 0.770 120.903 120.400 -0.446 0.000 3.209 65 K HA -0.218 4.103 4.320 0.001 0.000 0.289 65 K C -0.176 175.990 176.600 -0.724 0.000 1.191 65 K CA 0.617 56.504 56.287 -0.666 0.000 0.851 65 K CB -1.219 31.161 32.500 -0.201 0.000 1.242 65 K HN 0.600 nan 8.250 nan 0.000 0.480 66 Q N 0.844 120.287 119.800 -0.595 0.000 2.963 66 Q HA 0.140 4.481 4.340 0.001 0.000 0.262 66 Q C -0.765 175.070 176.000 -0.276 0.000 1.318 66 Q CA 0.111 55.718 55.803 -0.327 0.000 1.089 66 Q CB 0.018 28.625 28.738 -0.219 0.000 1.424 66 Q HN 0.177 nan 8.270 nan 0.000 0.560 67 Y N 0.240 120.531 120.300 -0.016 0.000 2.299 67 Y HA 0.259 4.810 4.550 0.001 0.000 0.326 67 Y C 0.602 176.362 175.900 -0.234 0.000 1.164 67 Y CA -0.974 57.003 58.100 -0.206 0.000 1.234 67 Y CB 0.836 39.128 38.460 -0.279 0.000 1.219 67 Y HN 0.166 nan 8.280 nan 0.000 0.497 68 D N 2.081 122.367 120.400 -0.190 0.000 2.421 68 D HA 0.186 4.827 4.640 0.001 0.000 0.254 68 D C -1.052 175.198 176.300 -0.083 0.000 1.238 68 D CA -0.880 53.089 54.000 -0.052 0.000 0.919 68 D CB 0.283 41.099 40.800 0.026 0.000 1.152 68 D HN 0.579 nan 8.370 nan 0.000 0.552 69 W N 2.814 124.236 121.300 0.203 0.000 3.278 69 W HA 0.261 4.922 4.660 0.003 0.000 0.308 69 W C 1.971 178.611 176.519 0.202 0.000 1.253 69 W CA -0.523 56.944 57.345 0.203 0.000 1.759 69 W CB 0.388 29.914 29.460 0.110 0.000 1.093 69 W HN 0.251 nan 8.180 nan 0.000 0.648 70 R N 0.913 121.613 120.500 0.334 0.000 2.096 70 R HA -0.198 4.143 4.340 0.001 0.000 0.240 70 R C 2.387 178.821 176.300 0.223 0.000 1.139 70 R CA 1.942 58.193 56.100 0.251 0.000 0.952 70 R CB -0.855 29.555 30.300 0.182 0.000 0.854 70 R HN 0.198 nan 8.270 nan 0.000 0.436 71 A N 0.185 123.120 122.820 0.193 0.000 1.902 71 A HA -0.176 4.144 4.320 0.001 0.000 0.217 71 A C 1.876 179.447 177.584 -0.022 0.000 1.181 71 A CA 1.209 53.304 52.037 0.097 0.000 0.623 71 A CB -0.682 18.341 19.000 0.039 0.000 0.818 71 A HN 0.340 nan 8.150 nan 0.000 0.443 72 Y N -0.206 120.166 120.300 0.121 0.000 2.352 72 Y HA -0.106 4.445 4.550 0.001 0.000 0.292 72 Y C 2.635 178.542 175.900 0.012 0.000 1.136 72 Y CA 1.485 59.626 58.100 0.069 0.000 1.227 72 Y CB -0.145 38.465 38.460 0.251 0.000 0.991 72 Y HN 0.233 nan 8.280 nan 0.000 0.545 73 R N -0.906 119.742 120.500 0.246 0.000 2.092 73 R HA -0.124 4.216 4.340 0.001 0.000 0.231 73 R C 2.349 178.735 176.300 0.144 0.000 1.119 73 R CA 1.455 57.694 56.100 0.231 0.000 0.970 73 R CB -0.382 30.110 30.300 0.319 0.000 0.864 73 R HN 0.188 nan 8.270 nan 0.000 0.440 74 S N 1.314 117.092 115.700 0.129 0.000 2.368 74 S HA -0.135 4.336 4.470 0.001 0.000 0.225 74 S C 1.794 176.417 174.600 0.037 0.000 1.030 74 S CA 0.995 59.294 58.200 0.165 0.000 0.999 74 S CB -0.207 63.172 63.200 0.298 0.000 0.844 74 S HN 0.181 nan 8.310 nan 0.000 0.459 75 L N 1.465 122.489 121.223 -0.331 0.000 2.005 75 L HA 0.007 4.348 4.340 0.001 0.000 0.207 75 L C 1.908 178.620 176.870 -0.263 0.000 1.072 75 L CA 1.589 56.070 54.840 -0.597 0.000 0.744 75 L CB -0.765 40.793 42.059 -0.834 0.000 0.895 75 L HN 0.148 nan 8.230 nan 0.000 0.433 76 L N -0.388 120.650 121.223 -0.309 0.000 2.042 76 L HA -0.225 4.116 4.340 0.001 0.000 0.210 76 L C 2.676 179.274 176.870 -0.454 0.000 1.076 76 L CA 1.889 56.418 54.840 -0.517 0.000 0.749 76 L CB -1.100 40.323 42.059 -1.060 0.000 0.893 76 L HN 0.469 nan 8.230 nan 0.000 0.432 77 Q N -0.622 119.039 119.800 -0.231 0.000 2.096 77 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 77 Q C 2.130 178.195 176.000 0.108 0.000 0.982 77 Q CA 1.797 57.681 55.803 0.136 0.000 0.850 77 Q CB -0.526 28.373 28.738 0.270 0.000 0.901 77 Q HN 0.375 nan 8.270 nan 0.000 0.422 78 L N -0.646 120.635 121.223 0.096 0.000 2.017 78 L HA -0.094 4.246 4.340 0.001 0.000 0.208 78 L C 2.127 179.048 176.870 0.085 0.000 1.073 78 L CA 1.554 56.470 54.840 0.128 0.000 0.745 78 L CB -0.837 41.358 42.059 0.228 0.000 0.894 78 L HN 0.171 nan 8.230 nan 0.000 0.432 79 V N -0.061 119.875 119.914 0.036 0.000 2.332 79 V HA -0.372 3.748 4.120 0.001 0.000 0.248 79 V C 2.627 178.754 176.094 0.054 0.000 1.055 79 V CA 2.158 64.480 62.300 0.036 0.000 1.038 79 V CB -0.814 31.007 31.823 -0.004 0.000 0.651 79 V HN 0.706 nan 8.190 nan 0.000 0.450 80 Q N 0.041 119.872 119.800 0.052 0.000 2.084 80 Q HA -0.269 4.072 4.340 0.001 0.000 0.202 80 Q C 2.176 178.238 176.000 0.103 0.000 0.978 80 Q CA 2.111 57.974 55.803 0.100 0.000 0.844 80 Q CB -0.168 28.672 28.738 0.169 0.000 0.898 80 Q HN 0.720 nan 8.270 nan 0.000 0.426 81 E N -0.703 119.558 120.200 0.102 0.000 2.204 81 E HA -0.157 4.194 4.350 0.001 0.000 0.195 81 E C 1.558 178.202 176.600 0.074 0.000 0.990 81 E CA 1.057 57.511 56.400 0.090 0.000 0.821 81 E CB 0.053 29.808 29.700 0.091 0.000 0.750 81 E HN 0.409 nan 8.360 nan 0.000 0.477 82 C N 0.303 119.646 119.300 0.072 0.000 2.613 82 C HA 0.247 4.707 4.460 0.001 0.000 0.273 82 C C 1.452 176.473 174.990 0.051 0.000 1.304 82 C CA 0.312 59.365 59.018 0.058 0.000 1.702 82 C CB -1.083 26.692 27.740 0.060 0.000 1.792 82 C HN 0.642 nan 8.230 nan 0.000 0.588 83 G N 1.101 109.941 108.800 0.066 0.000 2.221 83 G HA2 -0.239 3.721 3.960 0.001 0.000 0.265 83 G HA3 -0.239 3.721 3.960 0.001 0.000 0.265 83 G C -0.296 174.650 174.900 0.076 0.000 1.041 83 G CA 0.072 45.216 45.100 0.073 0.000 0.807 83 G HN 0.545 nan 8.290 nan 0.000 0.502 84 L N 0.190 121.467 121.223 0.089 0.000 2.341 84 L HA 0.758 5.098 4.340 0.001 0.000 0.267 84 L C 1.063 178.020 176.870 0.144 0.000 1.009 84 L CA -0.639 54.269 54.840 0.113 0.000 0.819 84 L CB 2.130 44.249 42.059 0.101 0.000 1.323 84 L HN 0.324 nan 8.230 nan 0.000 0.425 85 T N -0.361 114.311 114.554 0.198 0.000 2.862 85 T HA 0.695 5.045 4.350 0.001 0.000 0.276 85 T C -0.620 174.185 174.700 0.176 0.000 0.974 85 T CA -0.713 61.505 62.100 0.196 0.000 0.966 85 T CB 1.903 70.924 68.868 0.256 0.000 1.072 85 T HN 0.412 nan 8.240 nan 0.000 0.538 86 L N 0.049 121.345 121.223 0.122 0.000 2.401 86 L HA 0.475 4.815 4.340 0.001 0.000 0.266 86 L C -1.038 175.845 176.870 0.022 0.000 0.991 86 L CA -0.635 54.248 54.840 0.072 0.000 0.818 86 L CB 2.248 44.333 42.059 0.043 0.000 1.321 86 L HN 0.742 nan 8.230 nan 0.000 0.413 87 Q N 3.721 123.505 119.800 -0.026 0.000 2.347 87 Q HA 0.684 5.024 4.340 0.001 0.000 0.262 87 Q C -0.861 175.112 176.000 -0.046 0.000 0.980 87 Q CA -0.640 55.136 55.803 -0.046 0.000 0.867 87 Q CB 1.969 30.620 28.738 -0.145 0.000 1.242 87 Q HN 0.709 nan 8.270 nan 0.000 0.453 88 A N 4.165 126.960 122.820 -0.042 0.000 2.276 88 A HA 0.596 4.916 4.320 0.001 0.000 0.316 88 A C -0.454 177.027 177.584 -0.173 0.000 1.229 88 A CA -0.591 51.371 52.037 -0.126 0.000 0.851 88 A CB 0.458 19.369 19.000 -0.149 0.000 1.165 88 A HN 0.770 nan 8.150 nan 0.000 0.513 89 I N 3.393 123.826 120.570 -0.229 0.000 2.336 89 I HA 0.192 4.363 4.170 0.001 0.000 0.292 89 I C -0.100 175.801 176.117 -0.360 0.000 0.991 89 I CA -0.420 60.743 61.300 -0.228 0.000 1.227 89 I CB 1.491 39.336 38.000 -0.257 0.000 1.366 89 I HN 0.507 nan 8.210 nan 0.000 0.466 90 M N 5.157 124.546 119.600 -0.352 0.000 2.775 90 M HA 0.140 4.620 4.480 0.001 0.000 0.313 90 M C -0.021 175.817 176.300 -0.769 0.000 1.429 90 M CA 0.180 55.153 55.300 -0.545 0.000 1.494 90 M CB -0.337 32.026 32.600 -0.394 0.000 1.274 90 M HN 0.403 nan 8.290 nan 0.000 0.491 91 S N 3.342 118.635 115.700 -0.678 0.000 2.701 91 S HA 0.256 4.727 4.470 0.001 0.000 0.317 91 S C 0.427 174.779 174.600 -0.413 0.000 1.149 91 S CA -0.374 57.504 58.200 -0.538 0.000 1.052 91 S CB -0.514 62.106 63.200 -0.966 0.000 1.257 91 S HN 0.389 nan 8.310 nan 0.000 0.532 92 F N 3.072 123.054 119.950 0.053 0.000 2.663 92 F HA 0.170 4.697 4.527 0.001 0.000 0.299 92 F C 1.510 177.594 175.800 0.473 0.000 1.143 92 F CA -0.487 57.573 58.000 0.100 0.000 1.387 92 F CB -0.284 38.453 39.000 -0.439 0.000 1.019 92 F HN 0.561 nan 8.300 nan 0.000 0.523 93 H N -1.403 117.988 119.070 0.536 0.000 2.812 93 H HA 0.427 4.984 4.556 0.001 0.000 0.355 93 H C -0.749 174.875 175.328 0.494 0.000 1.207 93 H CA -1.200 55.174 56.048 0.542 0.000 1.217 93 H CB 0.892 30.900 29.762 0.410 0.000 1.874 93 H HN 0.170 nan 8.280 nan 0.000 0.581 94 Q N 0.641 120.672 119.800 0.384 0.000 2.230 94 Q HA 0.386 4.727 4.340 0.001 0.000 0.248 94 Q C -1.065 175.009 176.000 0.124 0.000 0.915 94 Q CA -0.681 55.208 55.803 0.145 0.000 0.900 94 Q CB 1.351 30.148 28.738 0.099 0.000 1.229 94 Q HN 0.603 nan 8.270 nan 0.000 0.439 95 C N 2.738 121.922 119.300 -0.194 0.000 2.329 95 C HA 0.859 5.319 4.460 0.001 0.000 0.329 95 C C 0.981 175.896 174.990 -0.125 0.000 1.275 95 C CA 0.939 59.852 59.018 -0.175 0.000 1.726 95 C CB 0.075 27.439 27.740 -0.628 0.000 2.291 95 C HN 1.066 nan 8.230 nan 0.000 0.514 96 G N 3.561 112.345 108.800 -0.027 0.000 3.675 96 G HA2 -0.016 3.944 3.960 0.001 0.000 0.206 96 G HA3 -0.016 3.944 3.960 0.001 0.000 0.206 96 G C 0.955 175.854 174.900 -0.002 0.000 1.086 96 G CA 0.361 45.442 45.100 -0.032 0.000 0.894 96 G HN 1.289 nan 8.290 nan 0.000 0.412 97 G N 0.586 109.394 108.800 0.014 0.000 3.042 97 G HA2 0.351 4.312 3.960 0.001 0.000 0.212 97 G HA3 0.351 4.312 3.960 0.001 0.000 0.212 97 G C 0.316 175.233 174.900 0.028 0.000 1.166 97 G CA 0.262 45.371 45.100 0.014 0.000 0.767 97 G HN 0.392 nan 8.290 nan 0.000 0.546 98 N N -0.367 118.360 118.700 0.045 0.000 2.471 98 N HA 0.249 4.989 4.740 0.001 0.000 0.288 98 N C -0.467 175.086 175.510 0.072 0.000 1.220 98 N CA -0.615 52.470 53.050 0.058 0.000 0.893 98 N CB 2.277 40.795 38.487 0.051 0.000 1.256 98 N HN -0.148 nan 8.380 nan 0.000 0.534 99 V N 0.947 120.916 119.914 0.093 0.000 2.584 99 V HA 0.192 4.312 4.120 0.001 0.000 0.303 99 V C 1.343 177.465 176.094 0.047 0.000 1.035 99 V CA 1.919 64.262 62.300 0.072 0.000 1.172 99 V CB -0.476 31.395 31.823 0.079 0.000 0.896 99 V HN 0.996 nan 8.190 nan 0.000 0.486 100 G N 4.771 113.590 108.800 0.032 0.000 2.199 100 G HA2 -0.210 3.750 3.960 0.001 0.000 0.254 100 G HA3 -0.210 3.750 3.960 0.001 0.000 0.254 100 G C -0.038 174.885 174.900 0.039 0.000 0.982 100 G CA 0.195 45.310 45.100 0.026 0.000 0.632 100 G HN 0.799 nan 8.290 nan 0.000 0.529 101 D N 1.071 121.499 120.400 0.045 0.000 2.367 101 D HA 0.347 4.988 4.640 0.001 0.000 0.255 101 D C 1.958 178.267 176.300 0.016 0.000 1.300 101 D CA 0.163 54.189 54.000 0.043 0.000 0.959 101 D CB -0.062 40.764 40.800 0.043 0.000 1.064 101 D HN 0.623 nan 8.370 nan 0.000 0.509 102 I N -0.381 120.198 120.570 0.016 0.000 3.684 102 I HA 0.148 4.319 4.170 0.001 0.000 0.304 102 I C 0.379 176.486 176.117 -0.016 0.000 1.278 102 I CA -0.100 61.201 61.300 0.003 0.000 1.272 102 I CB 0.284 38.291 38.000 0.012 0.000 1.029 102 I HN 0.013 nan 8.210 nan 0.000 0.458 103 V N 1.659 121.551 119.914 -0.037 0.000 3.007 103 V HA 0.479 4.599 4.120 0.001 0.000 0.311 103 V C -1.415 174.603 176.094 -0.126 0.000 1.120 103 V CA -0.650 61.605 62.300 -0.076 0.000 0.980 103 V CB 2.429 34.202 31.823 -0.084 0.000 1.033 103 V HN 0.241 nan 8.190 nan 0.000 0.429 104 N N 6.004 124.623 118.700 -0.136 0.000 2.485 104 N HA 0.510 5.250 4.740 0.001 0.000 0.243 104 N C -0.999 174.374 175.510 -0.229 0.000 0.987 104 N CA 0.000 52.956 53.050 -0.158 0.000 0.940 104 N CB 1.484 39.908 38.487 -0.105 0.000 1.122 104 N HN 0.577 nan 8.380 nan 0.000 0.509 105 I N 3.438 123.801 120.570 -0.344 0.000 2.495 105 I HA 0.304 4.475 4.170 0.001 0.000 0.277 105 I C -2.405 173.520 176.117 -0.319 0.000 1.045 105 I CA -1.878 59.161 61.300 -0.434 0.000 1.135 105 I CB 1.960 39.419 38.000 -0.902 0.000 1.241 105 I HN 0.072 nan 8.210 nan 0.000 0.469 106 P HA 0.313 nan 4.420 nan 0.000 0.277 106 P C -0.066 177.143 177.300 -0.151 0.000 1.271 106 P CA -0.480 62.538 63.100 -0.137 0.000 0.795 106 P CB 0.709 32.337 31.700 -0.120 0.000 1.101 107 I N -2.888 117.596 120.570 -0.144 0.000 3.211 107 I HA 0.380 4.551 4.170 0.001 0.000 0.297 107 I C -2.293 173.511 176.117 -0.522 0.000 1.095 107 I CA -2.645 58.459 61.300 -0.327 0.000 1.239 107 I CB -0.690 37.151 38.000 -0.265 0.000 1.455 107 I HN 0.094 nan 8.210 nan 0.000 0.630 108 P HA -0.094 nan 4.420 nan 0.000 0.261 108 P C -0.044 176.927 177.300 -0.549 0.000 1.165 108 P CA 0.434 63.066 63.100 -0.780 0.000 0.759 108 P CB 0.448 31.385 31.700 -1.272 0.000 0.772 109 Q N 4.921 124.576 119.800 -0.240 0.000 2.135 109 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 109 Q C 1.557 177.551 176.000 -0.011 0.000 0.981 109 Q CA 1.953 57.704 55.803 -0.086 0.000 0.856 109 Q CB -0.634 28.110 28.738 0.010 0.000 0.902 109 Q HN 0.688 nan 8.270 nan 0.000 0.425 110 W N -1.173 120.118 121.300 -0.015 0.000 2.465 110 W HA -0.002 4.657 4.660 -0.001 0.000 0.268 110 W C 1.145 177.735 176.519 0.117 0.000 1.242 110 W CA 0.823 58.206 57.345 0.063 0.000 1.248 110 W CB -0.706 28.795 29.460 0.068 0.000 1.118 110 W HN -0.000 nan 8.180 nan 0.000 0.587 111 V N 1.607 121.196 119.914 -0.542 0.000 2.407 111 V HA -0.243 3.877 4.120 0.001 0.000 0.245 111 V C 2.551 178.615 176.094 -0.050 0.000 1.041 111 V CA 1.101 63.158 62.300 -0.404 0.000 1.040 111 V CB -0.869 30.497 31.823 -0.762 0.000 0.671 111 V HN 0.002 nan 8.190 nan 0.000 0.455 112 L N 0.270 121.465 121.223 -0.046 0.000 2.079 112 L HA -0.167 4.174 4.340 0.001 0.000 0.210 112 L C 2.144 179.113 176.870 0.166 0.000 1.081 112 L CA 1.798 56.719 54.840 0.134 0.000 0.752 112 L CB -1.139 40.953 42.059 0.054 0.000 0.896 112 L HN 0.347 nan 8.230 nan 0.000 0.433 113 D N -0.699 119.783 120.400 0.138 0.000 2.144 113 D HA -0.141 4.499 4.640 0.001 0.000 0.199 113 D C 2.382 178.777 176.300 0.159 0.000 0.984 113 D CA 1.138 55.234 54.000 0.160 0.000 0.834 113 D CB 0.059 40.971 40.800 0.187 0.000 0.955 113 D HN 0.332 nan 8.370 nan 0.000 0.465 114 I N 0.841 121.504 120.570 0.155 0.000 2.315 114 I HA -0.121 4.050 4.170 0.001 0.000 0.248 114 I C 2.467 178.625 176.117 0.069 0.000 1.117 114 I CA 1.031 62.379 61.300 0.080 0.000 1.404 114 I CB -0.336 37.692 38.000 0.048 0.000 1.071 114 I HN -0.009 nan 8.210 nan 0.000 0.419 115 G N 0.330 109.199 108.800 0.116 0.000 2.470 115 G HA2 -0.181 3.779 3.960 0.001 0.000 0.220 115 G HA3 -0.181 3.779 3.960 0.001 0.000 0.220 115 G C 1.506 176.641 174.900 0.393 0.000 1.121 115 G CA 0.329 45.531 45.100 0.171 0.000 0.766 115 G HN 0.313 nan 8.290 nan 0.000 0.553 116 E N 1.133 121.512 120.200 0.297 0.000 2.072 116 E HA -0.125 4.225 4.350 0.001 0.000 0.191 116 E C 2.915 179.683 176.600 0.281 0.000 0.985 116 E CA 1.522 58.107 56.400 0.309 0.000 0.801 116 E CB -0.257 29.558 29.700 0.192 0.000 0.750 116 E HN 0.609 nan 8.360 nan 0.000 0.452 117 S N -0.252 115.529 115.700 0.136 0.000 2.478 117 S HA -0.014 4.456 4.470 0.001 0.000 0.222 117 S C 0.906 175.472 174.600 -0.056 0.000 1.008 117 S CA -0.009 58.202 58.200 0.018 0.000 0.928 117 S CB -0.064 63.142 63.200 0.010 0.000 0.781 117 S HN 0.116 nan 8.310 nan 0.000 0.518 118 N N 0.157 118.867 118.700 0.016 0.000 2.716 118 N HA 0.296 5.036 4.740 0.001 0.000 0.253 118 N C -0.019 175.569 175.510 0.129 0.000 1.170 118 N CA -0.411 52.636 53.050 -0.005 0.000 0.807 118 N CB 0.519 38.984 38.487 -0.036 0.000 1.183 118 N HN 0.306 nan 8.380 nan 0.000 0.524 119 H N 0.637 119.771 119.070 0.106 0.000 2.545 119 H HA -0.041 4.515 4.556 0.001 0.000 0.282 119 H C 0.269 175.723 175.328 0.210 0.000 1.020 119 H CA 0.375 56.556 56.048 0.222 0.000 1.243 119 H CB 0.538 30.428 29.762 0.213 0.000 1.377 119 H HN 0.557 nan 8.280 nan 0.000 0.581 120 D N 1.336 121.877 120.400 0.235 0.000 2.336 120 D HA -0.028 4.612 4.640 0.001 0.000 0.229 120 D C 1.740 178.181 176.300 0.234 0.000 1.061 120 D CA 0.357 54.498 54.000 0.235 0.000 0.875 120 D CB 0.202 41.074 40.800 0.120 0.000 0.904 120 D HN 0.658 nan 8.370 nan 0.000 0.525 121 I N -3.238 117.318 120.570 -0.024 0.000 3.428 121 I HA 0.096 4.267 4.170 0.001 0.000 0.286 121 I C -0.109 175.819 176.117 -0.314 0.000 1.287 121 I CA 0.146 61.321 61.300 -0.208 0.000 1.396 121 I CB -0.147 37.638 38.000 -0.357 0.000 1.062 121 I HN -0.331 nan 8.210 nan 0.000 0.471 122 F N 0.189 120.217 119.950 0.130 0.000 2.470 122 F HA 0.504 5.031 4.527 0.000 0.000 0.329 122 F C 0.044 175.933 175.800 0.148 0.000 1.072 122 F CA -1.179 56.880 58.000 0.099 0.000 0.989 122 F CB 0.305 39.387 39.000 0.136 0.000 1.193 122 F HN -0.239 nan 8.300 nan 0.000 0.481 123 Y N 0.852 121.410 120.300 0.430 0.000 2.610 123 Y HA 0.246 4.796 4.550 0.001 0.000 0.332 123 Y C 0.653 176.754 175.900 0.335 0.000 1.201 123 Y CA 0.165 58.481 58.100 0.359 0.000 1.465 123 Y CB 0.117 38.779 38.460 0.336 0.000 1.283 123 Y HN 0.427 nan 8.280 nan 0.000 0.563 124 T N 5.003 119.870 114.554 0.521 0.000 2.886 124 T HA 0.279 4.629 4.350 0.001 0.000 0.292 124 T C -0.363 174.587 174.700 0.417 0.000 1.012 124 T CA -1.215 61.126 62.100 0.402 0.000 0.982 124 T CB 0.942 70.025 68.868 0.359 0.000 1.018 124 T HN 0.621 nan 8.240 nan 0.000 0.451 125 N N 1.702 120.568 118.700 0.276 0.000 2.448 125 N HA 0.248 4.989 4.740 0.001 0.000 0.274 125 N C 1.082 176.447 175.510 -0.242 0.000 1.239 125 N CA -0.941 52.195 53.050 0.144 0.000 0.982 125 N CB 0.793 39.328 38.487 0.081 0.000 1.199 125 N HN 0.555 nan 8.380 nan 0.000 0.576 126 R N -0.230 119.779 120.500 -0.819 0.000 2.127 126 R HA -0.058 4.282 4.340 0.001 0.000 0.238 126 R C 1.222 177.245 176.300 -0.462 0.000 1.134 126 R CA 1.602 57.000 56.100 -1.170 0.000 0.975 126 R CB -0.247 29.457 30.300 -0.992 0.000 0.865 126 R HN 0.644 nan 8.270 nan 0.000 0.447 127 S N -1.025 114.517 115.700 -0.263 0.000 2.515 127 S HA 0.078 4.548 4.470 0.001 0.000 0.231 127 S C 1.106 175.678 174.600 -0.047 0.000 0.987 127 S CA 0.832 58.960 58.200 -0.120 0.000 0.936 127 S CB 0.566 63.729 63.200 -0.062 0.000 0.766 127 S HN 0.733 nan 8.310 nan 0.000 0.528 128 G N 1.203 109.988 108.800 -0.024 0.000 2.157 128 G HA2 -0.230 3.730 3.960 0.001 0.000 0.239 128 G HA3 -0.230 3.730 3.960 0.001 0.000 0.239 128 G C 0.120 175.075 174.900 0.091 0.000 0.982 128 G CA 0.178 45.312 45.100 0.056 0.000 0.650 128 G HN 0.453 nan 8.290 nan 0.000 0.527 129 T N 2.846 117.454 114.554 0.091 0.000 2.851 129 T HA 0.493 4.843 4.350 0.001 0.000 0.298 129 T C 0.578 175.358 174.700 0.133 0.000 0.977 129 T CA -0.214 61.945 62.100 0.098 0.000 1.126 129 T CB 0.768 69.704 68.868 0.112 0.000 0.916 129 T HN 0.375 nan 8.240 nan 0.000 0.529 130 R N 3.319 123.874 120.500 0.092 0.000 2.312 130 R HA 0.351 4.692 4.340 0.001 0.000 0.311 130 R C -0.156 176.157 176.300 0.020 0.000 1.004 130 R CA -0.825 55.348 56.100 0.120 0.000 0.902 130 R CB 0.109 30.476 30.300 0.112 0.000 1.073 130 R HN 0.452 nan 8.270 nan 0.000 0.457 131 N N 2.212 120.984 118.700 0.119 0.000 2.422 131 N HA 0.097 4.837 4.740 0.001 0.000 0.266 131 N C -0.318 175.177 175.510 -0.025 0.000 1.007 131 N CA -0.218 52.874 53.050 0.070 0.000 0.941 131 N CB 0.987 39.595 38.487 0.202 0.000 1.115 131 N HN 0.424 nan 8.380 nan 0.000 0.492 132 K N 1.994 122.242 120.400 -0.253 0.000 2.446 132 K HA 0.038 4.358 4.320 0.001 0.000 0.203 132 K C 0.872 177.496 176.600 0.039 0.000 1.027 132 K CA 0.032 56.070 56.287 -0.415 0.000 1.166 132 K CB 0.412 32.489 32.500 -0.705 0.000 0.869 132 K HN 0.663 nan 8.250 nan 0.000 0.504 133 E N -0.167 120.130 120.200 0.161 0.000 2.435 133 E HA -0.094 4.257 4.350 0.001 0.000 0.195 133 E C -0.201 176.668 176.600 0.448 0.000 1.029 133 E CA 0.406 56.956 56.400 0.250 0.000 0.865 133 E CB 0.088 29.912 29.700 0.208 0.000 0.833 133 E HN 0.183 nan 8.360 nan 0.000 0.510 134 Y N -0.206 120.285 120.300 0.319 0.000 2.565 134 Y HA 0.307 4.857 4.550 0.000 0.000 0.330 134 Y C -1.709 174.337 175.900 0.242 0.000 1.150 134 Y CA -1.430 56.863 58.100 0.323 0.000 1.055 134 Y CB 1.308 39.961 38.460 0.321 0.000 1.337 134 Y HN -0.100 nan 8.280 nan 0.000 0.457 135 L N 3.845 124.822 121.223 -0.409 0.000 2.361 135 L HA 0.251 4.591 4.340 0.001 0.000 0.278 135 L C 0.785 177.371 176.870 -0.473 0.000 1.113 135 L CA 0.381 55.011 54.840 -0.350 0.000 0.849 135 L CB 0.644 42.489 42.059 -0.357 0.000 1.155 135 L HN 0.766 nan 8.230 nan 0.000 0.452 136 T N 2.228 116.463 114.554 -0.532 0.000 2.939 136 T HA -0.028 4.322 4.350 0.001 0.000 0.319 136 T C 1.431 175.922 174.700 -0.348 0.000 1.082 136 T CA 0.421 62.021 62.100 -0.833 0.000 1.133 136 T CB 0.544 69.170 68.868 -0.404 0.000 1.019 136 T HN 0.496 nan 8.240 nan 0.000 0.548 137 V N 4.714 124.497 119.914 -0.218 0.000 2.867 137 V HA 0.054 4.175 4.120 0.001 0.000 0.260 137 V C 2.249 178.340 176.094 -0.004 0.000 1.099 137 V CA 2.531 64.768 62.300 -0.104 0.000 1.122 137 V CB -1.202 30.523 31.823 -0.163 0.000 0.708 137 V HN 1.073 nan 8.190 nan 0.000 0.490 138 G N 0.098 108.913 108.800 0.025 0.000 2.462 138 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 138 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 138 G C 1.354 176.174 174.900 -0.133 0.000 1.121 138 G CA 1.416 46.562 45.100 0.077 0.000 0.758 138 G HN 1.038 nan 8.290 nan 0.000 0.559 139 V N -2.651 117.136 119.914 -0.212 0.000 3.376 139 V HA 0.251 4.371 4.120 0.001 0.000 0.313 139 V C 1.419 177.443 176.094 -0.118 0.000 1.393 139 V CA 0.410 62.532 62.300 -0.297 0.000 1.125 139 V CB 0.335 31.992 31.823 -0.276 0.000 1.037 139 V HN -0.054 nan 8.190 nan 0.000 0.440 140 D N 3.059 123.420 120.400 -0.064 0.000 2.170 140 D HA -0.198 4.443 4.640 0.001 0.000 0.193 140 D C 1.180 177.442 176.300 -0.063 0.000 1.004 140 D CA 2.380 56.359 54.000 -0.035 0.000 0.860 140 D CB -0.214 40.630 40.800 0.074 0.000 0.931 140 D HN 0.710 nan 8.370 nan 0.000 0.448 141 N N 0.008 118.681 118.700 -0.045 0.000 2.338 141 N HA 0.074 4.815 4.740 0.001 0.000 0.251 141 N C -0.821 174.662 175.510 -0.046 0.000 1.199 141 N CA -0.152 52.877 53.050 -0.035 0.000 0.879 141 N CB 0.918 39.401 38.487 -0.007 0.000 1.159 141 N HN -0.065 nan 8.380 nan 0.000 0.514 142 E N 1.689 121.837 120.200 -0.087 0.000 2.115 142 E HA 0.154 4.505 4.350 0.001 0.000 0.282 142 E C -2.196 174.355 176.600 -0.083 0.000 0.987 142 E CA -2.032 54.291 56.400 -0.128 0.000 0.797 142 E CB 1.459 30.968 29.700 -0.319 0.000 1.086 142 E HN 0.136 nan 8.360 nan 0.000 0.397 143 P HA 0.102 nan 4.420 nan 0.000 0.225 143 P C 0.638 177.887 177.300 -0.085 0.000 1.768 143 P CA 0.169 63.256 63.100 -0.022 0.000 0.943 143 P CB -0.681 31.016 31.700 -0.006 0.000 1.936 144 I N -5.052 115.377 120.570 -0.234 0.000 3.956 144 I HA 0.311 4.482 4.170 0.001 0.000 0.333 144 I C -0.291 175.485 176.117 -0.568 0.000 1.302 144 I CA -0.347 60.702 61.300 -0.417 0.000 1.122 144 I CB -0.298 37.368 38.000 -0.558 0.000 1.013 144 I HN -0.262 nan 8.210 nan 0.000 0.405 145 F N 3.536 123.463 119.950 -0.039 0.000 2.344 145 F HA 0.452 4.979 4.527 0.000 0.000 0.344 145 F C 0.415 176.284 175.800 0.114 0.000 1.140 145 F CA -0.762 57.265 58.000 0.044 0.000 1.256 145 F CB -0.571 38.528 39.000 0.165 0.000 1.573 145 F HN 0.138 nan 8.300 nan 0.000 0.547 146 H N 1.086 120.265 119.070 0.182 0.000 2.655 146 H HA -0.207 4.349 4.556 0.001 0.000 0.313 146 H C 1.526 176.895 175.328 0.068 0.000 1.141 146 H CA 0.887 56.991 56.048 0.093 0.000 1.138 146 H CB -1.144 28.647 29.762 0.050 0.000 1.446 146 H HN 0.943 nan 8.280 nan 0.000 0.415 147 G N -0.734 108.138 108.800 0.119 0.000 2.258 147 G HA2 -0.293 3.667 3.960 0.001 0.000 0.233 147 G HA3 -0.293 3.667 3.960 0.001 0.000 0.233 147 G C 0.510 175.467 174.900 0.096 0.000 1.006 147 G CA 0.298 45.450 45.100 0.087 0.000 0.620 147 G HN 0.539 nan 8.290 nan 0.000 0.511 148 R N 1.137 121.733 120.500 0.160 0.000 2.573 148 R HA 0.611 4.951 4.340 0.001 0.000 0.272 148 R C 0.753 177.167 176.300 0.189 0.000 1.009 148 R CA 0.150 56.339 56.100 0.148 0.000 1.059 148 R CB 1.028 31.425 30.300 0.161 0.000 1.112 148 R HN 0.380 nan 8.270 nan 0.000 0.517 149 T N -1.973 112.633 114.554 0.087 0.000 2.881 149 T HA 0.333 4.683 4.350 0.001 0.000 0.278 149 T C 1.302 175.950 174.700 -0.088 0.000 0.982 149 T CA -0.377 61.764 62.100 0.068 0.000 0.989 149 T CB 1.564 70.418 68.868 -0.025 0.000 1.058 149 T HN 0.587 nan 8.240 nan 0.000 0.529 150 A N 0.480 123.169 122.820 -0.218 0.000 1.933 150 A HA 0.042 4.362 4.320 0.001 0.000 0.218 150 A C 2.271 179.171 177.584 -1.141 0.000 1.175 150 A CA 1.244 52.810 52.037 -0.785 0.000 0.628 150 A CB -1.094 17.512 19.000 -0.657 0.000 0.814 150 A HN 0.863 nan 8.150 nan 0.000 0.444 151 I N -0.468 119.742 120.570 -0.601 0.000 2.315 151 I HA -0.232 3.938 4.170 0.001 0.000 0.248 151 I C 2.354 178.281 176.117 -0.316 0.000 1.117 151 I CA 1.399 62.449 61.300 -0.417 0.000 1.404 151 I CB -0.411 37.494 38.000 -0.158 0.000 1.071 151 I HN 0.434 nan 8.210 nan 0.000 0.419 152 E N 0.894 120.955 120.200 -0.233 0.000 2.150 152 E HA -0.159 4.191 4.350 0.001 0.000 0.193 152 E C 2.276 178.811 176.600 -0.108 0.000 0.985 152 E CA 1.030 57.365 56.400 -0.108 0.000 0.814 152 E CB 0.003 29.682 29.700 -0.036 0.000 0.752 152 E HN 0.508 nan 8.360 nan 0.000 0.466 153 I N 0.494 120.905 120.570 -0.264 0.000 2.179 153 I HA -0.277 3.894 4.170 0.001 0.000 0.242 153 I C 2.008 178.011 176.117 -0.190 0.000 1.088 153 I CA 1.075 62.267 61.300 -0.179 0.000 1.357 153 I CB -0.275 37.507 38.000 -0.364 0.000 1.051 153 I HN 0.110 nan 8.210 nan 0.000 0.409 154 Y N 0.159 120.142 120.300 -0.528 0.000 2.181 154 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 154 Y C 3.010 178.820 175.900 -0.151 0.000 1.146 154 Y CA 1.094 58.726 58.100 -0.780 0.000 1.164 154 Y CB -1.386 36.407 38.460 -1.113 0.000 0.982 154 Y HN 0.115 nan 8.280 nan 0.000 0.515 155 S N -0.187 115.537 115.700 0.040 0.000 2.356 155 S HA -0.172 4.299 4.470 0.001 0.000 0.223 155 S C 1.764 176.440 174.600 0.128 0.000 1.032 155 S CA 1.576 59.822 58.200 0.078 0.000 1.005 155 S CB -0.369 62.844 63.200 0.022 0.000 0.867 155 S HN 0.404 nan 8.310 nan 0.000 0.449 156 D N -0.345 120.153 120.400 0.162 0.000 2.144 156 D HA -0.097 4.544 4.640 0.001 0.000 0.199 156 D C 1.558 178.030 176.300 0.287 0.000 0.984 156 D CA 1.035 55.172 54.000 0.229 0.000 0.834 156 D CB -0.434 40.555 40.800 0.315 0.000 0.955 156 D HN 0.597 nan 8.370 nan 0.000 0.465 157 Y N 0.914 121.366 120.300 0.254 0.000 2.145 157 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 157 Y C 2.394 178.432 175.900 0.230 0.000 1.145 157 Y CA 1.516 59.795 58.100 0.299 0.000 1.148 157 Y CB -0.142 38.625 38.460 0.512 0.000 0.981 157 Y HN -0.131 nan 8.280 nan 0.000 0.507 158 M N -0.281 119.539 119.600 0.367 0.000 2.175 158 M HA -0.194 4.286 4.480 0.001 0.000 0.264 158 M C 2.031 178.223 176.300 -0.180 0.000 1.063 158 M CA 1.651 57.043 55.300 0.153 0.000 1.119 158 M CB -0.229 32.503 32.600 0.221 0.000 1.377 158 M HN 0.127 nan 8.290 nan 0.000 0.415 159 K N -0.329 119.985 120.400 -0.143 0.000 2.057 159 K HA -0.104 4.216 4.320 0.001 0.000 0.206 159 K C 2.261 178.734 176.600 -0.212 0.000 1.050 159 K CA 1.541 57.700 56.287 -0.213 0.000 0.935 159 K CB -0.284 32.158 32.500 -0.097 0.000 0.715 159 K HN 0.160 nan 8.250 nan 0.000 0.439 160 S N 0.519 116.111 115.700 -0.179 0.000 2.382 160 S HA -0.163 4.308 4.470 0.001 0.000 0.228 160 S C 1.746 176.045 174.600 -0.502 0.000 1.027 160 S CA 0.935 58.996 58.200 -0.233 0.000 0.991 160 S CB -0.285 62.688 63.200 -0.377 0.000 0.823 160 S HN 0.328 nan 8.310 nan 0.000 0.469 161 F N 2.993 122.497 119.950 -0.742 0.000 2.102 161 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 161 F C 2.569 178.010 175.800 -0.598 0.000 1.105 161 F CA 1.880 59.237 58.000 -1.071 0.000 1.239 161 F CB -0.509 38.100 39.000 -0.652 0.000 0.991 161 F HN 0.097 nan 8.300 nan 0.000 0.474 162 R N 0.947 121.265 120.500 -0.305 0.000 2.083 162 R HA -0.204 4.136 4.340 0.001 0.000 0.237 162 R C 2.064 178.186 176.300 -0.297 0.000 1.137 162 R CA 2.386 58.329 56.100 -0.262 0.000 0.951 162 R CB -0.686 29.344 30.300 -0.449 0.000 0.851 162 R HN 0.454 nan 8.270 nan 0.000 0.434 163 E N -0.219 119.800 120.200 -0.302 0.000 2.072 163 E HA -0.081 4.270 4.350 0.001 0.000 0.190 163 E C 1.812 178.249 176.600 -0.272 0.000 0.982 163 E CA 0.929 57.192 56.400 -0.229 0.000 0.803 163 E CB -0.069 29.536 29.700 -0.159 0.000 0.755 163 E HN 0.402 nan 8.360 nan 0.000 0.453 164 N N -0.106 118.342 118.700 -0.421 0.000 2.457 164 N HA -0.029 4.712 4.740 0.001 0.000 0.180 164 N C 0.745 176.005 175.510 -0.417 0.000 1.050 164 N CA 0.724 53.527 53.050 -0.412 0.000 0.906 164 N CB 0.308 38.447 38.487 -0.580 0.000 0.968 164 N HN 0.165 nan 8.380 nan 0.000 0.445 165 M N 0.183 119.457 119.600 -0.543 0.000 2.576 165 M HA 0.147 4.627 4.480 0.001 0.000 0.322 165 M C 1.604 177.773 176.300 -0.219 0.000 1.184 165 M CA 0.015 55.090 55.300 -0.375 0.000 0.967 165 M CB -0.430 31.692 32.600 -0.796 0.000 1.372 165 M HN -0.031 nan 8.290 nan 0.000 0.509 166 S N 1.560 117.128 115.700 -0.221 0.000 2.374 166 S HA -0.212 4.259 4.470 0.001 0.000 0.227 166 S C 1.430 175.949 174.600 -0.135 0.000 1.037 166 S CA 2.000 60.113 58.200 -0.145 0.000 1.024 166 S CB -0.612 62.508 63.200 -0.134 0.000 0.861 166 S HN 0.555 nan 8.310 nan 0.000 0.456 167 D N 1.308 121.571 120.400 -0.227 0.000 2.144 167 D HA -0.135 4.506 4.640 0.001 0.000 0.199 167 D C 1.557 177.695 176.300 -0.270 0.000 0.984 167 D CA 0.955 54.780 54.000 -0.291 0.000 0.834 167 D CB -0.910 39.630 40.800 -0.433 0.000 0.955 167 D HN 0.500 nan 8.370 nan 0.000 0.465 168 F N 0.627 120.534 119.950 -0.071 0.000 2.259 168 F HA 0.134 4.661 4.527 0.000 0.000 0.298 168 F C 2.521 178.306 175.800 -0.026 0.000 1.088 168 F CA 0.381 58.355 58.000 -0.044 0.000 1.358 168 F CB -0.550 38.413 39.000 -0.062 0.000 1.040 168 F HN -0.085 nan 8.300 nan 0.000 0.505 169 L N -0.347 120.949 121.223 0.122 0.000 2.056 169 L HA -0.172 4.169 4.340 0.001 0.000 0.207 169 L C 2.250 179.157 176.870 0.062 0.000 1.078 169 L CA 1.380 56.277 54.840 0.094 0.000 0.749 169 L CB -0.587 41.521 42.059 0.082 0.000 0.901 169 L HN 0.133 nan 8.230 nan 0.000 0.433 170 E N -0.261 119.953 120.200 0.022 0.000 2.150 170 E HA -0.165 4.186 4.350 0.001 0.000 0.193 170 E C 2.159 178.770 176.600 0.019 0.000 0.985 170 E CA 1.397 57.802 56.400 0.008 0.000 0.814 170 E CB -0.042 29.643 29.700 -0.025 0.000 0.752 170 E HN 0.494 nan 8.360 nan 0.000 0.466 171 S N -0.499 115.219 115.700 0.031 0.000 2.561 171 S HA 0.095 4.565 4.470 0.001 0.000 0.225 171 S C 1.602 176.247 174.600 0.074 0.000 0.977 171 S CA 0.404 58.633 58.200 0.048 0.000 0.926 171 S CB 0.252 63.489 63.200 0.063 0.000 0.769 171 S HN 0.365 nan 8.310 nan 0.000 0.533 172 G N 0.733 109.582 108.800 0.082 0.000 2.136 172 G HA2 -0.253 3.707 3.960 0.001 0.000 0.242 172 G HA3 -0.253 3.707 3.960 0.001 0.000 0.242 172 G C 0.377 175.342 174.900 0.108 0.000 0.989 172 G CA 0.369 45.520 45.100 0.084 0.000 0.682 172 G HN 0.599 nan 8.290 nan 0.000 0.522 173 L N 0.279 121.585 121.223 0.138 0.000 2.027 173 L HA 0.384 4.725 4.340 0.001 0.000 0.206 173 L C 1.609 178.545 176.870 0.111 0.000 1.074 173 L CA 1.450 56.373 54.840 0.138 0.000 0.745 173 L CB -0.070 42.092 42.059 0.172 0.000 0.898 173 L HN 0.391 nan 8.230 nan 0.000 0.433 174 I N 0.095 120.731 120.570 0.109 0.000 2.352 174 I HA 0.026 4.196 4.170 0.001 0.000 0.290 174 I C 0.766 176.924 176.117 0.068 0.000 1.036 174 I CA -0.133 61.218 61.300 0.086 0.000 1.336 174 I CB 1.224 39.289 38.000 0.108 0.000 1.407 174 I HN 0.166 nan 8.210 nan 0.000 0.497 175 I N 3.827 124.432 120.570 0.058 0.000 3.039 175 I HA 0.108 4.278 4.170 0.001 0.000 0.270 175 I C 0.269 176.401 176.117 0.026 0.000 1.150 175 I CA 1.132 62.471 61.300 0.065 0.000 1.448 175 I CB 0.123 38.190 38.000 0.112 0.000 1.197 175 I HN 0.482 nan 8.210 nan 0.000 0.450 176 D N 0.251 120.647 120.400 -0.007 0.000 2.619 176 D HA 0.430 5.070 4.640 0.001 0.000 0.241 176 D C -0.675 175.566 176.300 -0.098 0.000 1.087 176 D CA -0.226 53.746 54.000 -0.046 0.000 0.851 176 D CB 2.652 43.475 40.800 0.038 0.000 1.474 176 D HN -0.243 nan 8.370 nan 0.000 0.478 177 I N 2.546 122.972 120.570 -0.240 0.000 2.405 177 I HA 0.199 4.369 4.170 0.001 0.000 0.280 177 I C -0.620 175.338 176.117 -0.266 0.000 1.027 177 I CA -0.524 60.579 61.300 -0.329 0.000 1.161 177 I CB 0.132 37.717 38.000 -0.692 0.000 1.300 177 I HN 0.227 nan 8.210 nan 0.000 0.463 178 Y N 4.897 125.064 120.300 -0.221 0.000 2.336 178 Y HA 0.291 4.841 4.550 0.001 0.000 0.335 178 Y C 0.582 176.383 175.900 -0.164 0.000 1.046 178 Y CA -0.331 57.672 58.100 -0.163 0.000 1.198 178 Y CB 1.690 40.061 38.460 -0.147 0.000 1.182 178 Y HN 0.387 nan 8.280 nan 0.000 0.502 179 V N 4.387 124.280 119.914 -0.035 0.000 2.328 179 V HA 0.691 4.812 4.120 0.001 0.000 0.278 179 V C 0.335 176.441 176.094 0.020 0.000 1.021 179 V CA -0.599 61.698 62.300 -0.005 0.000 0.838 179 V CB 0.481 32.310 31.823 0.011 0.000 0.999 179 V HN 0.863 nan 8.190 nan 0.000 0.447 180 G N 5.180 113.997 108.800 0.028 0.000 2.305 180 G HA2 0.372 4.332 3.960 0.001 0.000 0.243 180 G HA3 0.372 4.332 3.960 0.001 0.000 0.243 180 G C 0.043 174.990 174.900 0.079 0.000 1.288 180 G CA -0.278 44.854 45.100 0.054 0.000 0.901 180 G HN 0.778 nan 8.290 nan 0.000 0.516 181 L N 1.893 123.095 121.223 -0.035 0.000 3.069 181 L HA 0.455 4.796 4.340 0.001 0.000 0.271 181 L C 1.168 177.869 176.870 -0.281 0.000 1.201 181 L CA 0.648 55.479 54.840 -0.015 0.000 1.015 181 L CB -0.131 41.921 42.059 -0.012 0.000 1.371 181 L HN 0.939 nan 8.230 nan 0.000 0.574 182 G N -1.470 106.869 108.800 -0.768 0.000 2.336 182 G HA2 0.240 4.200 3.960 0.001 0.000 0.286 182 G HA3 0.240 4.200 3.960 0.001 0.000 0.286 182 G C -3.097 171.317 174.900 -0.810 0.000 1.269 182 G CA -0.664 43.541 45.100 -1.492 0.000 0.873 182 G HN -0.255 nan 8.290 nan 0.000 0.494 183 P HA 0.337 nan 4.420 nan 0.000 0.263 183 P C 0.703 177.803 177.300 -0.333 0.000 1.175 183 P CA 2.029 64.996 63.100 -0.222 0.000 0.761 183 P CB 1.037 32.619 31.700 -0.197 0.000 0.794 184 A N 3.710 126.322 122.820 -0.347 0.000 2.829 184 A HA -0.124 4.196 4.320 0.001 0.000 0.267 184 A C 1.592 178.729 177.584 -0.744 0.000 1.370 184 A CA 1.605 53.400 52.037 -0.404 0.000 0.900 184 A CB -2.439 16.477 19.000 -0.140 0.000 1.044 184 A HN 1.069 nan 8.150 nan 0.000 0.691 185 G N -2.116 105.985 108.800 -1.164 0.000 2.162 185 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 185 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 185 G C -0.180 174.556 174.900 -0.274 0.000 0.976 185 G CA 1.050 45.781 45.100 -0.615 0.000 0.655 185 G HN 1.248 nan 8.290 nan 0.000 0.533 186 E N -0.681 119.362 120.200 -0.262 0.000 2.242 186 E HA 0.540 4.890 4.350 0.001 0.000 0.275 186 E C 0.021 176.541 176.600 -0.135 0.000 1.002 186 E CA -1.090 55.240 56.400 -0.118 0.000 0.841 186 E CB 1.682 31.354 29.700 -0.047 0.000 1.109 186 E HN 0.159 nan 8.360 nan 0.000 0.394 187 L N 4.773 125.980 121.223 -0.026 0.000 2.462 187 L HA 0.137 4.477 4.340 0.001 0.000 0.283 187 L C -0.298 176.525 176.870 -0.078 0.000 1.166 187 L CA 0.834 55.652 54.840 -0.036 0.000 0.964 187 L CB -1.046 41.049 42.059 0.059 0.000 1.294 187 L HN 0.565 nan 8.230 nan 0.000 0.449 188 R N 2.029 122.352 120.500 -0.295 0.000 2.752 188 R HA 0.360 4.700 4.340 0.001 0.000 0.277 188 R C -1.587 174.369 176.300 -0.572 0.000 1.024 188 R CA -1.006 54.825 56.100 -0.448 0.000 0.866 188 R CB 0.447 30.579 30.300 -0.281 0.000 1.278 188 R HN 0.112 nan 8.270 nan 0.000 0.473 189 Y N 0.499 120.522 120.300 -0.463 0.000 2.376 189 Y HA 0.397 4.948 4.550 0.001 0.000 0.325 189 Y C -1.685 173.944 175.900 -0.451 0.000 1.199 189 Y CA -2.306 55.445 58.100 -0.581 0.000 1.206 189 Y CB 1.326 39.505 38.460 -0.468 0.000 1.229 189 Y HN 0.395 nan 8.280 nan 0.000 0.480 190 P HA 0.036 nan 4.420 nan 0.000 0.225 190 P C 0.113 177.306 177.300 -0.178 0.000 1.813 190 P CA 0.097 63.036 63.100 -0.270 0.000 1.013 190 P CB -0.053 31.579 31.700 -0.114 0.000 1.961 191 S N 0.368 115.985 115.700 -0.139 0.000 2.489 191 S HA -0.109 4.361 4.470 0.001 0.000 0.228 191 S C 0.726 175.353 174.600 0.044 0.000 0.995 191 S CA 0.197 58.430 58.200 0.055 0.000 0.934 191 S CB -0.992 62.274 63.200 0.111 0.000 0.771 191 S HN 0.399 nan 8.310 nan 0.000 0.522 192 Y N 0.576 120.657 120.300 -0.365 0.000 2.658 192 Y HA 0.644 5.194 4.550 0.001 0.000 0.362 192 Y C -3.196 172.344 175.900 -0.599 0.000 1.017 192 Y CA -4.068 53.459 58.100 -0.954 0.000 1.134 192 Y CB 0.004 37.359 38.460 -1.841 0.000 1.144 192 Y HN 0.005 nan 8.280 nan 0.000 0.655 193 P HA 0.154 nan 4.420 nan 0.000 0.286 193 P C -0.008 177.276 177.300 -0.027 0.000 1.321 193 P CA -0.033 62.933 63.100 -0.223 0.000 0.790 193 P CB 1.914 33.473 31.700 -0.235 0.000 0.897 194 Q N 1.854 121.725 119.800 0.118 0.000 2.170 194 Q HA -0.124 4.216 4.340 0.001 0.000 0.203 194 Q C 2.006 178.037 176.000 0.052 0.000 0.976 194 Q CA 2.061 57.972 55.803 0.180 0.000 0.858 194 Q CB -0.233 28.613 28.738 0.179 0.000 0.907 194 Q HN 0.596 nan 8.270 nan 0.000 0.433 195 S N 0.190 115.893 115.700 0.005 0.000 2.469 195 S HA -0.157 4.314 4.470 0.001 0.000 0.238 195 S C 1.370 175.953 174.600 -0.029 0.000 0.998 195 S CA 0.868 59.060 58.200 -0.014 0.000 0.957 195 S CB -0.014 63.173 63.200 -0.022 0.000 0.764 195 S HN 0.371 nan 8.310 nan 0.000 0.514 196 Q N 0.238 119.995 119.800 -0.072 0.000 2.172 196 Q HA 0.395 4.736 4.340 0.001 0.000 0.217 196 Q C 0.963 176.930 176.000 -0.054 0.000 0.832 196 Q CA 0.144 55.899 55.803 -0.080 0.000 1.010 196 Q CB 0.749 29.386 28.738 -0.168 0.000 1.133 196 Q HN 0.709 nan 8.270 nan 0.000 0.489 197 G N 1.020 109.811 108.800 -0.016 0.000 2.175 197 G HA2 -0.270 3.690 3.960 0.001 0.000 0.244 197 G HA3 -0.270 3.690 3.960 0.001 0.000 0.244 197 G C -0.282 174.639 174.900 0.036 0.000 0.982 197 G CA -0.114 44.995 45.100 0.016 0.000 0.641 197 G HN 0.488 nan 8.290 nan 0.000 0.527 198 W N 1.865 123.075 121.300 -0.150 0.000 2.193 198 W HA 0.564 5.225 4.660 0.000 0.000 0.338 198 W C 0.210 176.727 176.519 -0.004 0.000 1.310 198 W CA 0.338 57.643 57.345 -0.067 0.000 1.243 198 W CB 0.474 29.868 29.460 -0.110 0.000 1.165 198 W HN 0.236 nan 8.180 nan 0.000 0.566 199 E N 5.678 125.141 120.200 -1.228 0.000 2.275 199 E HA 0.146 4.496 4.350 0.001 0.000 0.270 199 E C -1.398 174.226 176.600 -1.627 0.000 0.882 199 E CA -1.249 54.426 56.400 -1.208 0.000 0.758 199 E CB 1.633 31.015 29.700 -0.530 0.000 1.195 199 E HN 0.338 nan 8.360 nan 0.000 0.419 200 F N 5.386 124.338 119.950 -1.663 0.000 2.607 200 F HA 0.107 4.635 4.527 0.001 0.000 0.374 200 F C -1.564 173.858 175.800 -0.631 0.000 1.104 200 F CA -1.064 56.271 58.000 -1.107 0.000 1.296 200 F CB 0.759 39.288 39.000 -0.785 0.000 1.085 200 F HN 0.258 nan 8.300 nan 0.000 0.584 201 P HA 0.228 nan 4.420 nan 0.000 0.239 201 P C -0.116 177.119 177.300 -0.107 0.000 1.880 201 P CA -0.222 62.118 63.100 -1.267 0.000 1.088 201 P CB 0.118 30.861 31.700 -1.595 0.000 1.721 202 G N 1.456 110.234 108.800 -0.037 0.000 2.414 202 G HA2 0.071 4.031 3.960 0.001 0.000 0.236 202 G HA3 0.071 4.031 3.960 0.001 0.000 0.236 202 G C 1.209 176.571 174.900 0.769 0.000 1.293 202 G CA -0.550 44.764 45.100 0.357 0.000 0.869 202 G HN 0.396 nan 8.290 nan 0.000 0.556 203 I N 0.574 121.397 120.570 0.421 0.000 2.756 203 I HA 0.241 4.411 4.170 0.001 0.000 0.262 203 I C 1.245 177.478 176.117 0.194 0.000 1.225 203 I CA 0.600 62.006 61.300 0.175 0.000 1.472 203 I CB -0.860 36.944 38.000 -0.328 0.000 1.094 203 I HN 0.961 nan 8.210 nan 0.000 0.454 204 G N 1.231 110.259 108.800 0.379 0.000 2.796 204 G HA2 -0.180 3.780 3.960 0.001 0.000 0.571 204 G HA3 -0.180 3.780 3.960 0.001 0.000 0.571 204 G C -0.795 174.133 174.900 0.046 0.000 1.370 204 G CA -0.308 44.991 45.100 0.333 0.000 0.856 204 G HN 0.578 nan 8.290 nan 0.000 0.538 205 E N -1.123 119.078 120.200 0.001 0.000 2.343 205 E HA 0.566 4.917 4.350 0.001 0.000 0.270 205 E C -0.701 175.800 176.600 -0.165 0.000 0.895 205 E CA -0.870 55.366 56.400 -0.272 0.000 0.767 205 E CB 1.452 30.810 29.700 -0.569 0.000 1.248 205 E HN 0.321 nan 8.360 nan 0.000 0.440 206 F N 1.538 121.462 119.950 -0.042 0.000 2.518 206 F HA 0.043 4.571 4.527 0.001 0.000 0.359 206 F C 1.178 177.038 175.800 0.100 0.000 1.118 206 F CA 0.101 58.047 58.000 -0.090 0.000 1.287 206 F CB 0.528 39.349 39.000 -0.298 0.000 1.132 206 F HN 0.186 nan 8.300 nan 0.000 0.587 207 Q N 2.934 122.900 119.800 0.277 0.000 2.647 207 Q HA 0.207 4.548 4.340 0.001 0.000 0.400 207 Q C -0.078 176.121 176.000 0.332 0.000 0.959 207 Q CA 0.017 55.999 55.803 0.299 0.000 1.079 207 Q CB 0.748 29.574 28.738 0.146 0.000 1.351 207 Q HN 0.795 nan 8.270 nan 0.000 0.411 208 C N -2.403 117.029 119.300 0.221 0.000 2.741 208 C HA 0.454 4.915 4.460 0.001 0.000 0.267 208 C C 0.622 175.563 174.990 -0.081 0.000 1.549 208 C CA -0.662 58.454 59.018 0.164 0.000 1.772 208 C CB -1.559 26.323 27.740 0.237 0.000 2.962 208 C HN 0.372 nan 8.230 nan 0.000 0.514 209 Y N 1.893 122.334 120.300 0.235 0.000 2.485 209 Y HA 0.189 4.739 4.550 0.001 0.000 0.260 209 Y C 0.978 176.989 175.900 0.185 0.000 1.173 209 Y CA -0.501 57.698 58.100 0.164 0.000 1.252 209 Y CB -0.322 38.197 38.460 0.099 0.000 1.123 209 Y HN 0.539 nan 8.280 nan 0.000 0.524 210 D N -0.104 120.497 120.400 0.335 0.000 2.362 210 D HA 0.023 4.664 4.640 0.001 0.000 0.242 210 D C 1.208 177.622 176.300 0.190 0.000 1.132 210 D CA -0.496 53.672 54.000 0.279 0.000 0.907 210 D CB 0.895 41.891 40.800 0.327 0.000 1.195 210 D HN 0.274 nan 8.370 nan 0.000 0.429 211 K N 0.556 120.987 120.400 0.050 0.000 2.211 211 K HA -0.287 4.033 4.320 0.001 0.000 0.204 211 K C 1.126 177.664 176.600 -0.102 0.000 1.047 211 K CA 1.166 57.402 56.287 -0.085 0.000 0.935 211 K CB -0.506 31.842 32.500 -0.253 0.000 0.728 211 K HN 0.518 nan 8.250 nan 0.000 0.452 212 Y N 1.488 121.868 120.300 0.134 0.000 2.184 212 Y HA -0.025 4.525 4.550 0.000 0.000 0.290 212 Y C 2.258 178.290 175.900 0.219 0.000 1.129 212 Y CA 0.927 59.112 58.100 0.141 0.000 1.144 212 Y CB -0.318 38.206 38.460 0.107 0.000 0.995 212 Y HN -0.093 nan 8.280 nan 0.000 0.513 213 L N -0.014 121.462 121.223 0.422 0.000 2.093 213 L HA -0.208 4.132 4.340 0.001 0.000 0.208 213 L C 2.490 179.643 176.870 0.473 0.000 1.085 213 L CA 1.467 56.617 54.840 0.517 0.000 0.755 213 L CB -0.458 41.915 42.059 0.523 0.000 0.904 213 L HN 0.175 nan 8.230 nan 0.000 0.435 214 K N 0.431 120.997 120.400 0.276 0.000 2.057 214 K HA -0.186 4.135 4.320 0.001 0.000 0.207 214 K C 2.126 178.831 176.600 0.174 0.000 1.049 214 K CA 1.362 57.751 56.287 0.170 0.000 0.931 214 K CB -0.049 32.520 32.500 0.114 0.000 0.714 214 K HN 0.260 nan 8.250 nan 0.000 0.440 215 A N 1.073 123.989 122.820 0.160 0.000 1.898 215 A HA -0.203 4.117 4.320 0.001 0.000 0.216 215 A C 1.818 179.497 177.584 0.159 0.000 1.181 215 A CA 2.048 54.159 52.037 0.123 0.000 0.620 215 A CB -0.730 18.328 19.000 0.095 0.000 0.819 215 A HN 0.550 nan 8.150 nan 0.000 0.442 216 D N -1.430 119.132 120.400 0.270 0.000 2.117 216 D HA -0.178 4.462 4.640 0.001 0.000 0.197 216 D C 1.627 178.076 176.300 0.249 0.000 0.987 216 D CA 1.499 55.703 54.000 0.340 0.000 0.829 216 D CB -0.247 40.877 40.800 0.540 0.000 0.961 216 D HN 0.355 nan 8.370 nan 0.000 0.460 217 F N 1.399 121.296 119.950 -0.088 0.000 2.102 217 F HA -0.069 4.459 4.527 0.001 0.000 0.298 217 F C 2.010 177.657 175.800 -0.255 0.000 1.105 217 F CA 1.410 59.018 58.000 -0.653 0.000 1.239 217 F CB -0.141 38.237 39.000 -1.037 0.000 0.991 217 F HN -0.149 nan 8.300 nan 0.000 0.474 218 K N 0.215 120.508 120.400 -0.178 0.000 2.097 218 K HA -0.141 4.179 4.320 0.001 0.000 0.206 218 K C 2.263 178.745 176.600 -0.196 0.000 1.049 218 K CA 1.186 57.347 56.287 -0.210 0.000 0.933 218 K CB -0.620 31.858 32.500 -0.036 0.000 0.717 218 K HN 0.383 nan 8.250 nan 0.000 0.442 219 A N 1.571 124.335 122.820 -0.094 0.000 1.898 219 A HA -0.056 4.265 4.320 0.001 0.000 0.216 219 A C 2.399 179.942 177.584 -0.068 0.000 1.181 219 A CA 1.670 53.677 52.037 -0.050 0.000 0.620 219 A CB -0.503 18.514 19.000 0.028 0.000 0.819 219 A HN 0.312 nan 8.150 nan 0.000 0.442 220 A N 0.107 122.888 122.820 -0.065 0.000 1.877 220 A HA -0.042 4.279 4.320 0.001 0.000 0.216 220 A C 2.326 179.860 177.584 -0.083 0.000 1.186 220 A CA 2.363 54.424 52.037 0.041 0.000 0.620 220 A CB -1.337 17.759 19.000 0.159 0.000 0.822 220 A HN 1.140 nan 8.150 nan 0.000 0.443 221 V N -2.416 117.276 119.914 -0.371 0.000 2.515 221 V HA -0.023 4.097 4.120 0.001 0.000 0.250 221 V C 2.477 178.298 176.094 -0.456 0.000 1.058 221 V CA 1.784 63.751 62.300 -0.556 0.000 1.064 221 V CB -1.457 30.037 31.823 -0.549 0.000 0.675 221 V HN 0.514 nan 8.190 nan 0.000 0.461 222 A N 0.630 123.261 122.820 -0.315 0.000 1.930 222 A HA -0.067 4.253 4.320 0.001 0.000 0.217 222 A C 2.413 179.860 177.584 -0.228 0.000 1.175 222 A CA 1.545 53.426 52.037 -0.260 0.000 0.627 222 A CB -0.521 18.374 19.000 -0.175 0.000 0.815 222 A HN 0.552 nan 8.150 nan 0.000 0.443 223 R N -0.633 119.768 120.500 -0.165 0.000 2.189 223 R HA 0.053 4.394 4.340 0.001 0.000 0.218 223 R C 1.849 178.068 176.300 -0.135 0.000 1.074 223 R CA 0.847 56.884 56.100 -0.105 0.000 0.991 223 R CB -0.229 30.060 30.300 -0.017 0.000 0.883 223 R HN 0.470 nan 8.270 nan 0.000 0.457 224 A N 0.115 122.795 122.820 -0.233 0.000 2.251 224 A HA 0.254 4.574 4.320 0.001 0.000 0.209 224 A C 1.266 178.604 177.584 -0.409 0.000 1.187 224 A CA 0.643 52.517 52.037 -0.272 0.000 0.823 224 A CB 0.119 18.827 19.000 -0.487 0.000 0.846 224 A HN 0.393 nan 8.150 nan 0.000 0.486 225 G N -0.975 107.544 108.800 -0.468 0.000 2.132 225 G HA2 -0.195 3.765 3.960 0.001 0.000 0.234 225 G HA3 -0.195 3.765 3.960 0.001 0.000 0.234 225 G C -0.032 174.254 174.900 -1.023 0.000 0.989 225 G CA 0.301 45.025 45.100 -0.626 0.000 0.676 225 G HN 0.673 nan 8.290 nan 0.000 0.522 226 H N -0.466 118.153 119.070 -0.753 0.000 2.511 226 H HA 0.198 4.754 4.556 0.001 0.000 0.228 226 H C -1.720 173.164 175.328 -0.740 0.000 1.424 226 H CA -0.565 54.861 56.048 -1.035 0.000 1.321 226 H CB 1.419 29.794 29.762 -2.312 0.000 1.720 226 H HN 0.270 nan 8.280 nan 0.000 0.512 227 P HA -0.184 nan 4.420 nan 0.000 0.221 227 P C 1.333 178.543 177.300 -0.149 0.000 1.145 227 P CA 1.136 64.091 63.100 -0.242 0.000 0.795 227 P CB 0.444 32.029 31.700 -0.191 0.000 0.775 228 E N -1.316 118.801 120.200 -0.138 0.000 2.285 228 E HA -0.126 4.225 4.350 0.001 0.000 0.194 228 E C 0.355 177.039 176.600 0.138 0.000 0.997 228 E CA 0.158 56.552 56.400 -0.011 0.000 0.845 228 E CB -0.865 28.836 29.700 0.002 0.000 0.782 228 E HN 0.169 nan 8.360 nan 0.000 0.491 229 W N 2.596 123.864 121.300 -0.053 0.000 2.257 229 W HA 0.133 4.794 4.660 0.001 0.000 0.337 229 W C 0.804 177.358 176.519 0.058 0.000 1.321 229 W CA -0.313 57.017 57.345 -0.026 0.000 1.267 229 W CB 0.160 29.573 29.460 -0.079 0.000 1.187 229 W HN -0.035 nan 8.180 nan 0.000 0.565 230 E N 1.889 122.268 120.200 0.299 0.000 2.281 230 E HA 0.347 4.698 4.350 0.001 0.000 0.262 230 E C 0.031 176.674 176.600 0.071 0.000 0.933 230 E CA -1.169 55.362 56.400 0.220 0.000 0.809 230 E CB 1.877 31.628 29.700 0.085 0.000 1.242 230 E HN -0.021 nan 8.360 nan 0.000 0.418 231 L N 1.586 122.711 121.223 -0.163 0.000 2.482 231 L HA 0.148 4.488 4.340 0.001 0.000 0.273 231 L C -1.910 174.638 176.870 -0.536 0.000 1.228 231 L CA -1.173 53.251 54.840 -0.693 0.000 0.827 231 L CB -1.086 40.545 42.059 -0.714 0.000 1.099 231 L HN 0.177 nan 8.230 nan 0.000 0.494 232 P HA -0.001 nan 4.420 nan 0.000 0.261 232 P C -0.467 176.672 177.300 -0.268 0.000 1.183 232 P CA 0.322 63.044 63.100 -0.630 0.000 0.761 232 P CB 0.333 31.356 31.700 -1.129 0.000 0.785 233 D N 0.270 120.565 120.400 -0.174 0.000 2.500 233 D HA 0.003 4.644 4.640 0.001 0.000 0.217 233 D C 0.058 176.307 176.300 -0.085 0.000 1.159 233 D CA -0.106 53.829 54.000 -0.108 0.000 0.828 233 D CB -0.152 40.604 40.800 -0.073 0.000 1.039 233 D HN 0.232 nan 8.370 nan 0.000 0.512 234 D N 0.124 120.482 120.400 -0.070 0.000 2.650 234 D HA 0.268 4.908 4.640 0.001 0.000 0.265 234 D C 1.055 177.356 176.300 0.000 0.000 1.339 234 D CA -0.395 53.593 54.000 -0.021 0.000 0.816 234 D CB 0.115 40.921 40.800 0.011 0.000 1.091 234 D HN 0.169 nan 8.370 nan 0.000 0.483 235 A N 0.250 123.023 122.820 -0.079 0.000 2.218 235 A HA 0.587 4.908 4.320 0.001 0.000 0.209 235 A C 1.476 179.069 177.584 0.015 0.000 1.168 235 A CA 0.608 52.601 52.037 -0.074 0.000 0.804 235 A CB -0.451 18.426 19.000 -0.205 0.000 0.834 235 A HN 0.659 nan 8.150 nan 0.000 0.482 236 G N -0.451 108.331 108.800 -0.030 0.000 2.542 236 G HA2 -0.132 3.828 3.960 0.001 0.000 0.235 236 G HA3 -0.132 3.828 3.960 0.001 0.000 0.235 236 G C -0.478 174.364 174.900 -0.097 0.000 1.286 236 G CA -0.031 45.048 45.100 -0.036 0.000 0.904 236 G HN 0.434 nan 8.290 nan 0.000 0.577 237 K N -1.060 119.293 120.400 -0.079 0.000 2.352 237 K HA 0.564 4.885 4.320 0.001 0.000 0.240 237 K C 1.080 177.656 176.600 -0.040 0.000 1.017 237 K CA -0.883 55.328 56.287 -0.127 0.000 0.851 237 K CB 0.956 33.427 32.500 -0.049 0.000 1.261 237 K HN 0.428 nan 8.250 nan 0.000 0.451 238 Y N 1.071 121.433 120.300 0.104 0.000 2.062 238 Y HA -0.274 4.277 4.550 0.001 0.000 0.273 238 Y C 1.482 177.543 175.900 0.268 0.000 1.206 238 Y CA 2.056 60.298 58.100 0.237 0.000 1.125 238 Y CB -0.531 38.115 38.460 0.311 0.000 0.951 238 Y HN 0.633 nan 8.280 nan 0.000 0.501 239 N N -0.188 118.685 118.700 0.288 0.000 2.314 239 N HA -0.009 4.731 4.740 0.001 0.000 0.200 239 N C -0.414 175.140 175.510 0.073 0.000 1.135 239 N CA -0.305 52.820 53.050 0.125 0.000 0.835 239 N CB 0.158 38.663 38.487 0.030 0.000 0.989 239 N HN 0.233 nan 8.380 nan 0.000 0.478 240 D N 0.791 121.230 120.400 0.065 0.000 2.398 240 D HA 0.120 4.760 4.640 0.001 0.000 0.247 240 D C 0.341 176.616 176.300 -0.041 0.000 1.227 240 D CA -0.099 53.904 54.000 0.006 0.000 0.980 240 D CB 1.500 42.292 40.800 -0.013 0.000 1.106 240 D HN -0.148 nan 8.370 nan 0.000 0.493 241 V N -1.537 118.313 119.914 -0.108 0.000 2.732 241 V HA 0.350 4.470 4.120 0.001 0.000 0.310 241 V C -1.738 174.103 176.094 -0.421 0.000 1.053 241 V CA -1.468 60.650 62.300 -0.304 0.000 0.957 241 V CB 1.562 33.305 31.823 -0.134 0.000 1.018 241 V HN 0.355 nan 8.190 nan 0.000 0.452 242 P HA -0.226 nan 4.420 nan 0.000 0.216 242 P C 1.269 178.466 177.300 -0.171 0.000 1.153 242 P CA 2.068 64.881 63.100 -0.478 0.000 0.858 242 P CB 0.133 31.412 31.700 -0.703 0.000 0.789 243 E N 0.876 120.969 120.200 -0.178 0.000 2.333 243 E HA -0.110 4.241 4.350 0.001 0.000 0.198 243 E C 1.500 178.084 176.600 -0.026 0.000 1.007 243 E CA 1.473 57.837 56.400 -0.060 0.000 0.845 243 E CB -0.991 28.685 29.700 -0.039 0.000 0.766 243 E HN 0.361 nan 8.360 nan 0.000 0.507 244 S N 0.394 116.070 115.700 -0.040 0.000 2.605 244 S HA 0.038 4.509 4.470 0.001 0.000 0.217 244 S C 0.793 175.398 174.600 0.008 0.000 0.958 244 S CA 0.053 58.245 58.200 -0.013 0.000 0.919 244 S CB -0.370 62.818 63.200 -0.019 0.000 0.780 244 S HN 0.365 nan 8.310 nan 0.000 0.507 245 T N -3.181 111.394 114.554 0.036 0.000 2.912 245 T HA 0.708 5.058 4.350 0.001 0.000 0.288 245 T C 1.173 175.915 174.700 0.070 0.000 1.030 245 T CA -0.232 61.911 62.100 0.073 0.000 1.020 245 T CB 1.421 70.389 68.868 0.167 0.000 1.056 245 T HN 0.046 nan 8.240 nan 0.000 0.480 246 G N 0.043 108.876 108.800 0.054 0.000 2.464 246 G HA2 -0.001 3.959 3.960 0.001 0.000 0.217 246 G HA3 -0.001 3.959 3.960 0.001 0.000 0.217 246 G C 0.964 175.881 174.900 0.028 0.000 1.138 246 G CA -0.043 45.077 45.100 0.032 0.000 0.793 246 G HN 0.677 nan 8.290 nan 0.000 0.539 247 F N 0.484 120.344 119.950 -0.151 0.000 2.146 247 F HA 0.153 4.680 4.527 0.001 0.000 0.298 247 F C 1.776 177.384 175.800 -0.320 0.000 1.096 247 F CA 1.121 58.931 58.000 -0.316 0.000 1.275 247 F CB 0.140 38.789 39.000 -0.585 0.000 1.008 247 F HN 0.113 nan 8.300 nan 0.000 0.480 248 F N 0.486 120.521 119.950 0.143 0.000 2.721 248 F HA 0.158 4.685 4.527 0.001 0.000 0.301 248 F C 1.041 176.787 175.800 -0.089 0.000 1.096 248 F CA -0.371 57.563 58.000 -0.110 0.000 1.308 248 F CB -0.783 38.118 39.000 -0.166 0.000 1.086 248 F HN -0.216 nan 8.300 nan 0.000 0.587 249 K N 0.269 120.754 120.400 0.142 0.000 2.230 249 K HA 0.194 4.514 4.320 0.001 0.000 0.253 249 K C 0.698 177.396 176.600 0.164 0.000 1.008 249 K CA -0.353 55.996 56.287 0.104 0.000 0.910 249 K CB 0.454 32.990 32.500 0.060 0.000 0.994 249 K HN -0.044 nan 8.250 nan 0.000 0.495 250 S N 1.385 117.159 115.700 0.123 0.000 2.558 250 S HA -0.073 4.397 4.470 0.001 0.000 0.293 250 S C 0.103 174.749 174.600 0.076 0.000 1.292 250 S CA 0.226 58.501 58.200 0.125 0.000 1.063 250 S CB -0.599 62.646 63.200 0.074 0.000 0.831 250 S HN 0.851 nan 8.310 nan 0.000 0.499 251 N N 1.448 120.171 118.700 0.038 0.000 2.708 251 N HA -0.140 4.600 4.740 0.001 0.000 0.251 251 N C 0.393 175.864 175.510 -0.065 0.000 1.123 251 N CA 1.180 54.203 53.050 -0.046 0.000 0.739 251 N CB -1.811 36.658 38.487 -0.031 0.000 1.113 251 N HN 0.789 nan 8.380 nan 0.000 0.561 252 G N -0.506 108.291 108.800 -0.005 0.000 2.570 252 G HA2 0.235 4.196 3.960 0.001 0.000 0.276 252 G HA3 0.235 4.196 3.960 0.001 0.000 0.276 252 G C 1.147 175.928 174.900 -0.198 0.000 1.346 252 G CA 0.591 45.670 45.100 -0.034 0.000 1.034 252 G HN 0.138 nan 8.290 nan 0.000 0.512 253 T N -0.127 114.250 114.554 -0.295 0.000 2.759 253 T HA -0.231 4.119 4.350 0.001 0.000 0.269 253 T C 2.043 176.307 174.700 -0.726 0.000 1.042 253 T CA 2.217 64.031 62.100 -0.477 0.000 1.140 253 T CB -0.484 68.121 68.868 -0.438 0.000 0.864 253 T HN 0.633 nan 8.240 nan 0.000 0.455 254 Y N 0.928 120.494 120.300 -1.223 0.000 2.465 254 Y HA 0.047 4.597 4.550 0.001 0.000 0.289 254 Y C 1.745 177.438 175.900 -0.346 0.000 1.150 254 Y CA -0.041 57.488 58.100 -0.952 0.000 1.293 254 Y CB -0.892 37.151 38.460 -0.693 0.000 0.977 254 Y HN 0.064 nan 8.280 nan 0.000 0.556 255 V N 0.740 120.149 119.914 -0.842 0.000 3.650 255 V HA 0.009 4.129 4.120 0.001 0.000 0.271 255 V C 1.158 177.051 176.094 -0.335 0.000 1.281 255 V CA 0.804 62.714 62.300 -0.651 0.000 1.120 255 V CB -0.701 30.690 31.823 -0.721 0.000 0.856 255 V HN 0.638 nan 8.190 nan 0.000 0.443 256 T N -2.759 111.608 114.554 -0.312 0.000 2.816 256 T HA 0.155 4.506 4.350 0.001 0.000 0.282 256 T C 1.091 175.681 174.700 -0.182 0.000 0.993 256 T CA -0.104 61.863 62.100 -0.222 0.000 0.994 256 T CB 1.409 70.132 68.868 -0.241 0.000 1.025 256 T HN 0.308 nan 8.240 nan 0.000 0.529 257 E N 0.293 120.416 120.200 -0.129 0.000 2.085 257 E HA -0.217 4.133 4.350 0.001 0.000 0.194 257 E C 2.069 178.514 176.600 -0.258 0.000 0.994 257 E CA 1.292 57.659 56.400 -0.056 0.000 0.801 257 E CB -0.086 29.655 29.700 0.069 0.000 0.743 257 E HN 0.765 nan 8.360 nan 0.000 0.453 258 K N -0.275 119.735 120.400 -0.650 0.000 2.026 258 K HA -0.136 4.185 4.320 0.001 0.000 0.208 258 K C 2.122 178.417 176.600 -0.508 0.000 1.048 258 K CA 1.596 57.104 56.287 -1.298 0.000 0.929 258 K CB -0.402 31.317 32.500 -1.302 0.000 0.713 258 K HN 0.184 nan 8.250 nan 0.000 0.439 259 G N 1.187 109.799 108.800 -0.314 0.000 2.418 259 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 259 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 259 G C 1.295 176.208 174.900 0.022 0.000 1.158 259 G CA 0.740 45.763 45.100 -0.128 0.000 0.771 259 G HN 0.305 nan 8.290 nan 0.000 0.545 260 K N -0.640 119.764 120.400 0.008 0.000 2.148 260 K HA -0.003 4.317 4.320 0.001 0.000 0.204 260 K C 2.125 178.833 176.600 0.179 0.000 1.050 260 K CA 0.837 57.203 56.287 0.133 0.000 0.942 260 K CB -0.242 32.352 32.500 0.157 0.000 0.724 260 K HN 0.350 nan 8.250 nan 0.000 0.446 261 F N 1.000 120.998 119.950 0.081 0.000 2.113 261 F HA -0.189 4.338 4.527 0.001 0.000 0.297 261 F C 2.043 178.011 175.800 0.281 0.000 1.103 261 F CA 1.094 59.215 58.000 0.202 0.000 1.248 261 F CB -0.278 38.880 39.000 0.264 0.000 0.999 261 F HN -0.051 nan 8.300 nan 0.000 0.475 262 F N 0.884 120.983 119.950 0.249 0.000 2.075 262 F HA -0.197 4.330 4.527 0.001 0.000 0.297 262 F C 1.885 177.716 175.800 0.052 0.000 1.113 262 F CA 1.857 59.969 58.000 0.187 0.000 1.218 262 F CB -0.867 38.070 39.000 -0.105 0.000 0.984 262 F HN -0.050 nan 8.300 nan 0.000 0.472 263 L N -0.322 120.666 121.223 -0.391 0.000 2.079 263 L HA -0.236 4.104 4.340 0.001 0.000 0.210 263 L C 2.345 178.914 176.870 -0.501 0.000 1.081 263 L CA 1.778 56.199 54.840 -0.698 0.000 0.752 263 L CB -1.197 40.268 42.059 -0.990 0.000 0.896 263 L HN 0.214 nan 8.230 nan 0.000 0.433 264 T N -1.404 113.033 114.554 -0.196 0.000 2.737 264 T HA -0.234 4.116 4.350 0.001 0.000 0.265 264 T C 1.341 176.010 174.700 -0.052 0.000 1.038 264 T CA 1.455 63.578 62.100 0.039 0.000 1.144 264 T CB -0.366 68.535 68.868 0.054 0.000 0.866 264 T HN 0.521 nan 8.240 nan 0.000 0.434 265 W N 0.948 122.060 121.300 -0.313 0.000 2.335 265 W HA -0.225 4.435 4.660 0.001 0.000 0.311 265 W C 2.084 178.528 176.519 -0.125 0.000 1.213 265 W CA 0.994 58.214 57.345 -0.209 0.000 1.274 265 W CB -0.729 28.663 29.460 -0.114 0.000 1.148 265 W HN 0.262 nan 8.180 nan 0.000 0.498 266 Y N 1.893 121.910 120.300 -0.472 0.000 2.128 266 Y HA -0.296 4.254 4.550 0.001 0.000 0.284 266 Y C 2.930 178.612 175.900 -0.363 0.000 1.154 266 Y CA 3.002 60.681 58.100 -0.702 0.000 1.149 266 Y CB -0.997 36.889 38.460 -0.956 0.000 0.976 266 Y HN 0.082 nan 8.280 nan 0.000 0.505 267 S N -0.928 114.663 115.700 -0.182 0.000 2.406 267 S HA -0.152 4.319 4.470 0.001 0.000 0.228 267 S C 1.720 176.244 174.600 -0.127 0.000 1.020 267 S CA 1.154 59.288 58.200 -0.108 0.000 0.965 267 S CB -0.849 62.392 63.200 0.067 0.000 0.798 267 S HN 0.618 nan 8.310 nan 0.000 0.488 268 N N 1.480 120.091 118.700 -0.147 0.000 2.223 268 N HA -0.040 4.700 4.740 0.001 0.000 0.185 268 N C 1.554 176.961 175.510 -0.170 0.000 1.016 268 N CA 0.912 53.888 53.050 -0.123 0.000 0.863 268 N CB -0.038 38.387 38.487 -0.103 0.000 0.983 268 N HN 0.259 nan 8.380 nan 0.000 0.429 269 K N 1.195 121.410 120.400 -0.307 0.000 2.103 269 K HA -0.093 4.228 4.320 0.001 0.000 0.207 269 K C 1.957 178.450 176.600 -0.179 0.000 1.048 269 K CA 0.757 56.878 56.287 -0.275 0.000 0.930 269 K CB -0.476 31.777 32.500 -0.412 0.000 0.716 269 K HN 0.316 nan 8.250 nan 0.000 0.444 270 L N 0.474 121.557 121.223 -0.234 0.000 2.109 270 L HA -0.113 4.227 4.340 0.001 0.000 0.207 270 L C 2.425 179.269 176.870 -0.043 0.000 1.086 270 L CA 0.701 55.416 54.840 -0.207 0.000 0.760 270 L CB -0.392 41.481 42.059 -0.310 0.000 0.910 270 L HN 0.096 nan 8.230 nan 0.000 0.437 271 L N -0.332 120.868 121.223 -0.039 0.000 2.017 271 L HA -0.225 4.115 4.340 0.001 0.000 0.208 271 L C 2.366 179.246 176.870 0.016 0.000 1.073 271 L CA 1.209 56.050 54.840 0.001 0.000 0.745 271 L CB -0.639 41.419 42.059 -0.001 0.000 0.894 271 L HN 0.378 nan 8.230 nan 0.000 0.432 272 N N -0.914 117.793 118.700 0.010 0.000 2.188 272 N HA -0.213 4.528 4.740 0.001 0.000 0.184 272 N C 1.801 177.339 175.510 0.047 0.000 1.018 272 N CA 1.241 54.307 53.050 0.027 0.000 0.858 272 N CB -0.363 38.136 38.487 0.019 0.000 0.989 272 N HN 0.432 nan 8.380 nan 0.000 0.426 273 H N 0.443 119.486 119.070 -0.046 0.000 2.290 273 H HA -0.040 4.516 4.556 0.001 0.000 0.298 273 H C 2.074 177.384 175.328 -0.029 0.000 1.087 273 H CA 2.304 58.333 56.048 -0.031 0.000 1.291 273 H CB -0.651 29.080 29.762 -0.052 0.000 1.369 273 H HN 0.189 nan 8.280 nan 0.000 0.492 274 G N -0.552 108.218 108.800 -0.049 0.000 2.418 274 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 274 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 274 G C 1.564 176.377 174.900 -0.145 0.000 1.158 274 G CA 1.015 46.038 45.100 -0.127 0.000 0.771 274 G HN 0.535 nan 8.290 nan 0.000 0.545 275 D N 0.156 120.525 120.400 -0.051 0.000 2.117 275 D HA -0.082 4.558 4.640 0.001 0.000 0.197 275 D C 2.637 178.928 176.300 -0.016 0.000 0.987 275 D CA 1.108 55.125 54.000 0.027 0.000 0.829 275 D CB -0.151 40.710 40.800 0.102 0.000 0.961 275 D HN 0.421 nan 8.370 nan 0.000 0.460 276 Q N -0.492 119.285 119.800 -0.039 0.000 2.079 276 Q HA -0.033 4.307 4.340 0.001 0.000 0.200 276 Q C 2.427 178.377 176.000 -0.083 0.000 0.974 276 Q CA 0.900 56.681 55.803 -0.036 0.000 0.840 276 Q CB 0.073 28.795 28.738 -0.026 0.000 0.898 276 Q HN 0.412 nan 8.270 nan 0.000 0.430 277 I N 0.054 120.527 120.570 -0.161 0.000 2.353 277 I HA -0.225 3.945 4.170 0.001 0.000 0.248 277 I C 1.672 177.699 176.117 -0.150 0.000 1.119 277 I CA 0.495 61.703 61.300 -0.154 0.000 1.417 277 I CB -0.041 37.813 38.000 -0.243 0.000 1.078 277 I HN 0.179 nan 8.210 nan 0.000 0.421 278 L N 0.348 121.412 121.223 -0.265 0.000 2.131 278 L HA -0.232 4.108 4.340 0.001 0.000 0.210 278 L C 2.066 178.771 176.870 -0.274 0.000 1.092 278 L CA 1.751 56.343 54.840 -0.413 0.000 0.759 278 L CB -0.913 40.575 42.059 -0.950 0.000 0.903 278 L HN 0.220 nan 8.230 nan 0.000 0.435 279 D N -0.470 119.858 120.400 -0.121 0.000 2.123 279 D HA -0.176 4.465 4.640 0.001 0.000 0.196 279 D C 2.038 178.367 176.300 0.049 0.000 0.992 279 D CA 1.035 55.085 54.000 0.083 0.000 0.833 279 D CB 0.189 41.048 40.800 0.100 0.000 0.954 279 D HN 0.333 nan 8.370 nan 0.000 0.455 280 E N 0.599 120.806 120.200 0.013 0.000 2.106 280 E HA -0.081 4.270 4.350 0.001 0.000 0.192 280 E C 2.077 178.711 176.600 0.056 0.000 0.984 280 E CA 0.611 57.027 56.400 0.026 0.000 0.806 280 E CB -0.271 29.437 29.700 0.013 0.000 0.750 280 E HN 0.208 nan 8.360 nan 0.000 0.458 281 A N 1.973 124.837 122.820 0.074 0.000 1.930 281 A HA -0.196 4.125 4.320 0.001 0.000 0.217 281 A C 2.072 179.794 177.584 0.232 0.000 1.175 281 A CA 1.536 53.686 52.037 0.188 0.000 0.627 281 A CB -0.630 18.454 19.000 0.140 0.000 0.815 281 A HN 0.246 nan 8.150 nan 0.000 0.443 282 N N 0.049 118.835 118.700 0.145 0.000 2.120 282 N HA -0.171 4.570 4.740 0.001 0.000 0.188 282 N C 1.632 177.221 175.510 0.131 0.000 1.024 282 N CA 1.670 54.818 53.050 0.164 0.000 0.852 282 N CB -0.172 38.423 38.487 0.180 0.000 1.003 282 N HN 0.546 nan 8.380 nan 0.000 0.424 283 K N 0.481 120.932 120.400 0.084 0.000 2.057 283 K HA -0.011 4.309 4.320 0.001 0.000 0.206 283 K C 2.188 178.783 176.600 -0.009 0.000 1.050 283 K CA 1.216 57.528 56.287 0.040 0.000 0.935 283 K CB -0.156 32.359 32.500 0.025 0.000 0.715 283 K HN 0.189 nan 8.250 nan 0.000 0.439 284 A N 0.565 123.351 122.820 -0.056 0.000 1.933 284 A HA -0.104 4.216 4.320 0.001 0.000 0.218 284 A C 1.403 178.734 177.584 -0.422 0.000 1.175 284 A CA 1.284 53.158 52.037 -0.271 0.000 0.628 284 A CB -0.355 18.403 19.000 -0.402 0.000 0.814 284 A HN 0.248 nan 8.150 nan 0.000 0.444 285 F N -0.736 119.235 119.950 0.034 0.000 2.639 285 F HA 0.360 4.887 4.527 0.000 0.000 0.302 285 F C 0.534 176.347 175.800 0.022 0.000 1.097 285 F CA -0.679 57.339 58.000 0.030 0.000 1.294 285 F CB 0.025 39.047 39.000 0.037 0.000 1.027 285 F HN 0.033 nan 8.300 nan 0.000 0.550 286 L N 0.823 122.123 121.223 0.128 0.000 2.578 286 L HA 0.120 4.461 4.340 0.001 0.000 0.279 286 L C 1.420 178.332 176.870 0.069 0.000 1.227 286 L CA 1.312 56.205 54.840 0.088 0.000 0.900 286 L CB 0.291 42.380 42.059 0.050 0.000 1.144 286 L HN 0.618 nan 8.230 nan 0.000 0.496 287 G N 2.449 111.284 108.800 0.057 0.000 2.253 287 G HA2 -0.284 3.677 3.960 0.001 0.000 0.251 287 G HA3 -0.284 3.677 3.960 0.001 0.000 0.251 287 G C 0.398 175.328 174.900 0.051 0.000 0.998 287 G CA 0.077 45.201 45.100 0.040 0.000 0.621 287 G HN 0.669 nan 8.290 nan 0.000 0.524 288 C N 1.459 120.813 119.300 0.091 0.000 2.605 288 C HA 0.484 4.944 4.460 0.001 0.000 0.404 288 C C 1.171 176.201 174.990 0.067 0.000 1.284 288 C CA -0.216 58.862 59.018 0.100 0.000 2.199 288 C CB 0.821 28.677 27.740 0.193 0.000 2.647 288 C HN 0.454 nan 8.230 nan 0.000 0.604 289 K N 1.780 122.211 120.400 0.052 0.000 2.187 289 K HA 0.451 4.772 4.320 0.001 0.000 0.242 289 K C -0.478 176.143 176.600 0.035 0.000 1.179 289 K CA 0.143 56.452 56.287 0.036 0.000 1.097 289 K CB 0.237 32.757 32.500 0.033 0.000 1.634 289 K HN 0.458 nan 8.250 nan 0.000 0.335 290 V N 0.967 120.892 119.914 0.018 0.000 3.178 290 V HA 0.346 4.466 4.120 0.001 0.000 0.302 290 V C -1.595 174.479 176.094 -0.033 0.000 1.262 290 V CA -0.971 61.320 62.300 -0.015 0.000 1.030 290 V CB 2.428 34.202 31.823 -0.082 0.000 1.074 290 V HN 0.435 nan 8.190 nan 0.000 0.438 291 K N 3.081 123.454 120.400 -0.046 0.000 2.208 291 K HA 0.672 4.992 4.320 0.001 0.000 0.247 291 K C -1.562 174.949 176.600 -0.148 0.000 0.953 291 K CA -0.788 55.459 56.287 -0.065 0.000 0.837 291 K CB 1.851 34.333 32.500 -0.030 0.000 1.131 291 K HN 0.358 nan 8.250 nan 0.000 0.431 292 L N 1.383 122.519 121.223 -0.145 0.000 2.360 292 L HA 0.628 4.969 4.340 0.001 0.000 0.271 292 L C -0.366 176.330 176.870 -0.290 0.000 1.057 292 L CA 0.039 54.755 54.840 -0.207 0.000 0.803 292 L CB 1.432 43.423 42.059 -0.113 0.000 1.207 292 L HN 0.860 nan 8.230 nan 0.000 0.445 293 A N 3.159 125.715 122.820 -0.440 0.000 2.594 293 A HA 0.859 5.180 4.320 0.001 0.000 0.295 293 A C -1.147 176.166 177.584 -0.452 0.000 1.071 293 A CA -0.458 51.229 52.037 -0.584 0.000 0.685 293 A CB 1.495 19.770 19.000 -1.210 0.000 1.285 293 A HN 0.690 nan 8.150 nan 0.000 0.405 294 I N -2.031 118.400 120.570 -0.233 0.000 3.042 294 I HA 0.750 4.921 4.170 0.001 0.000 0.310 294 I C -0.896 175.272 176.117 0.085 0.000 1.117 294 I CA -1.019 60.252 61.300 -0.049 0.000 1.003 294 I CB 2.385 40.360 38.000 -0.042 0.000 1.228 294 I HN 0.467 nan 8.210 nan 0.000 0.443 295 K N 2.686 123.157 120.400 0.118 0.000 2.292 295 K HA 0.677 4.997 4.320 0.001 0.000 0.257 295 K C -1.431 175.238 176.600 0.115 0.000 0.940 295 K CA -0.836 55.530 56.287 0.132 0.000 0.811 295 K CB 2.650 35.206 32.500 0.095 0.000 1.120 295 K HN 0.432 nan 8.250 nan 0.000 0.428 296 V N 1.857 121.863 119.914 0.154 0.000 2.459 296 V HA 0.179 4.300 4.120 0.001 0.000 0.295 296 V C 0.153 176.350 176.094 0.171 0.000 1.029 296 V CA -0.616 61.812 62.300 0.212 0.000 0.874 296 V CB 1.732 33.677 31.823 0.203 0.000 0.985 296 V HN 0.799 nan 8.190 nan 0.000 0.438 297 S N 3.257 119.110 115.700 0.255 0.000 2.576 297 S HA 0.469 4.939 4.470 0.001 0.000 0.276 297 S C 0.529 175.149 174.600 0.032 0.000 1.339 297 S CA -0.006 58.286 58.200 0.154 0.000 1.039 297 S CB 0.835 64.224 63.200 0.315 0.000 0.902 297 S HN 1.064 nan 8.310 nan 0.000 0.516 298 G N 4.071 112.738 108.800 -0.223 0.000 2.607 298 G HA2 0.509 4.469 3.960 0.001 0.000 0.332 298 G HA3 0.509 4.469 3.960 0.001 0.000 0.332 298 G C -0.443 174.429 174.900 -0.047 0.000 1.046 298 G CA -0.527 44.394 45.100 -0.298 0.000 1.099 298 G HN 0.741 nan 8.290 nan 0.000 0.451 299 I N 3.097 123.619 120.570 -0.079 0.000 2.268 299 I HA 0.140 4.311 4.170 0.001 0.000 0.290 299 I C 1.182 177.062 176.117 -0.395 0.000 1.125 299 I CA -0.710 60.236 61.300 -0.590 0.000 1.236 299 I CB 0.557 38.230 38.000 -0.545 0.000 1.469 299 I HN 0.779 nan 8.210 nan 0.000 0.512 300 H N 2.541 121.542 119.070 -0.114 0.000 2.544 300 H HA 0.030 4.587 4.556 0.001 0.000 0.269 300 H C 0.080 175.533 175.328 0.208 0.000 0.970 300 H CA -0.695 55.399 56.048 0.077 0.000 1.219 300 H CB -0.384 29.442 29.762 0.105 0.000 1.421 300 H HN 0.580 nan 8.280 nan 0.000 0.555 301 W N -0.284 120.916 121.300 -0.167 0.000 2.266 301 W HA 0.296 4.957 4.660 0.001 0.000 0.317 301 W C -0.502 175.944 176.519 -0.123 0.000 1.310 301 W CA -1.296 55.908 57.345 -0.235 0.000 1.207 301 W CB 0.207 29.394 29.460 -0.455 0.000 1.199 301 W HN 0.328 nan 8.180 nan 0.000 0.544 302 W N 0.703 122.076 121.300 0.123 0.000 2.046 302 W HA -0.373 4.287 4.660 0.000 0.000 0.263 302 W C 1.376 177.815 176.519 -0.133 0.000 1.048 302 W CA 0.594 57.917 57.345 -0.037 0.000 0.474 302 W CB -2.319 27.074 29.460 -0.112 0.000 2.069 302 W HN 0.697 nan 8.180 nan 0.000 1.264 303 Y N 1.395 121.682 120.300 -0.022 0.000 2.333 303 Y HA -0.076 4.474 4.550 0.001 0.000 0.290 303 Y C 1.994 177.741 175.900 -0.255 0.000 1.144 303 Y CA 2.175 60.204 58.100 -0.119 0.000 1.228 303 Y CB -0.031 38.477 38.460 0.079 0.000 0.985 303 Y HN -0.057 nan 8.280 nan 0.000 0.542 304 K N 0.545 120.938 120.400 -0.012 0.000 2.417 304 K HA 0.147 4.467 4.320 0.001 0.000 0.196 304 K C -0.217 176.344 176.600 -0.064 0.000 1.023 304 K CA 0.362 56.632 56.287 -0.029 0.000 1.122 304 K CB 0.195 32.740 32.500 0.075 0.000 0.850 304 K HN 0.151 nan 8.250 nan 0.000 0.521 305 V N -2.591 117.256 119.914 -0.111 0.000 2.815 305 V HA 0.267 4.387 4.120 0.001 0.000 0.314 305 V C 1.114 177.135 176.094 -0.122 0.000 1.064 305 V CA -0.902 61.380 62.300 -0.030 0.000 0.952 305 V CB 2.012 33.898 31.823 0.106 0.000 1.020 305 V HN 0.020 nan 8.190 nan 0.000 0.439 306 E N 2.018 122.226 120.200 0.014 0.000 2.171 306 E HA -0.235 4.116 4.350 0.001 0.000 0.197 306 E C 1.716 178.443 176.600 0.213 0.000 0.997 306 E CA 2.030 58.508 56.400 0.129 0.000 0.810 306 E CB -0.007 29.800 29.700 0.177 0.000 0.738 306 E HN 0.962 nan 8.360 nan 0.000 0.467 307 N N -0.088 118.634 118.700 0.037 0.000 2.457 307 N HA -0.161 4.579 4.740 0.001 0.000 0.180 307 N C -0.051 175.482 175.510 0.039 0.000 1.050 307 N CA 0.546 53.509 53.050 -0.144 0.000 0.906 307 N CB -0.260 38.006 38.487 -0.368 0.000 0.968 307 N HN 0.253 nan 8.380 nan 0.000 0.445 308 H N 0.109 119.154 119.070 -0.042 0.000 2.594 308 H HA -0.181 4.375 4.556 0.001 0.000 0.316 308 H C 1.538 176.816 175.328 -0.085 0.000 1.107 308 H CA 0.386 56.439 56.048 0.008 0.000 1.133 308 H CB -1.243 28.551 29.762 0.054 0.000 1.459 308 H HN 0.538 nan 8.280 nan 0.000 0.411 309 A N 0.756 123.407 122.820 -0.281 0.000 1.896 309 A HA -0.236 4.085 4.320 0.001 0.000 0.220 309 A C 2.568 179.876 177.584 -0.460 0.000 1.206 309 A CA 2.855 54.395 52.037 -0.828 0.000 0.647 309 A CB -0.905 17.268 19.000 -1.378 0.000 0.828 309 A HN 0.674 nan 8.150 nan 0.000 0.455 310 A N -0.904 121.792 122.820 -0.207 0.000 1.902 310 A HA -0.168 4.152 4.320 0.001 0.000 0.217 310 A C 1.933 179.436 177.584 -0.135 0.000 1.181 310 A CA 1.787 53.714 52.037 -0.183 0.000 0.623 310 A CB -0.565 18.154 19.000 -0.468 0.000 0.818 310 A HN 0.678 nan 8.150 nan 0.000 0.443 311 E N -0.040 120.152 120.200 -0.014 0.000 2.051 311 E HA -0.157 4.193 4.350 0.001 0.000 0.192 311 E C 1.998 178.716 176.600 0.197 0.000 0.991 311 E CA 1.259 57.767 56.400 0.179 0.000 0.799 311 E CB -0.310 29.589 29.700 0.332 0.000 0.748 311 E HN 0.612 nan 8.360 nan 0.000 0.449 312 L N 0.805 122.160 121.223 0.220 0.000 2.012 312 L HA -0.208 4.132 4.340 0.001 0.000 0.210 312 L C 2.884 179.984 176.870 0.384 0.000 1.073 312 L CA 1.864 56.914 54.840 0.350 0.000 0.748 312 L CB -1.463 40.904 42.059 0.514 0.000 0.891 312 L HN 0.370 nan 8.230 nan 0.000 0.431 313 T N -2.420 112.190 114.554 0.092 0.000 2.881 313 T HA -0.072 4.278 4.350 0.001 0.000 0.270 313 T C 1.753 176.570 174.700 0.195 0.000 1.068 313 T CA 0.919 62.949 62.100 -0.116 0.000 1.131 313 T CB -0.253 68.358 68.868 -0.428 0.000 0.871 313 T HN 0.339 nan 8.240 nan 0.000 0.479 314 A N 0.749 123.642 122.820 0.122 0.000 2.169 314 A HA 0.582 4.903 4.320 0.001 0.000 0.212 314 A C 2.061 179.589 177.584 -0.093 0.000 1.153 314 A CA 0.693 52.743 52.037 0.021 0.000 0.756 314 A CB -0.852 18.109 19.000 -0.065 0.000 0.813 314 A HN 1.354 nan 8.150 nan 0.000 0.471 315 G N -2.675 106.168 108.800 0.071 0.000 2.168 315 G HA2 -0.202 3.758 3.960 0.001 0.000 0.197 315 G HA3 -0.202 3.758 3.960 0.001 0.000 0.197 315 G C -0.299 174.547 174.900 -0.090 0.000 0.997 315 G CA 0.032 45.105 45.100 -0.045 0.000 0.658 315 G HN 0.348 nan 8.290 nan 0.000 0.513 316 Y N 0.823 121.193 120.300 0.116 0.000 2.595 316 Y HA 0.428 4.979 4.550 0.001 0.000 0.336 316 Y C 0.582 176.505 175.900 0.039 0.000 0.996 316 Y CA -1.992 56.088 58.100 -0.034 0.000 1.260 316 Y CB 0.238 38.637 38.460 -0.102 0.000 1.108 316 Y HN 0.302 nan 8.280 nan 0.000 0.509 317 Y N 4.381 124.704 120.300 0.038 0.000 2.603 317 Y HA 0.094 4.644 4.550 0.001 0.000 0.341 317 Y C -0.150 175.701 175.900 -0.081 0.000 1.272 317 Y CA -0.424 57.697 58.100 0.034 0.000 1.891 317 Y CB -0.202 38.279 38.460 0.035 0.000 1.910 317 Y HN 0.588 nan 8.280 nan 0.000 0.432 318 N N 4.409 123.129 118.700 0.034 0.000 2.417 318 N HA 0.465 5.206 4.740 0.001 0.000 0.274 318 N C -1.594 173.667 175.510 -0.415 0.000 0.987 318 N CA -0.302 52.604 53.050 -0.240 0.000 0.912 318 N CB 0.978 39.283 38.487 -0.302 0.000 1.177 318 N HN 0.508 nan 8.380 nan 0.000 0.490 319 L N 1.753 122.730 121.223 -0.409 0.000 2.250 319 L HA 0.508 4.849 4.340 0.001 0.000 0.252 319 L C 0.976 177.678 176.870 -0.279 0.000 1.054 319 L CA -1.081 53.536 54.840 -0.371 0.000 0.856 319 L CB 1.125 43.170 42.059 -0.023 0.000 1.443 319 L HN 0.451 nan 8.230 nan 0.000 0.427 320 N N 0.721 119.398 118.700 -0.039 0.000 2.381 320 N HA -0.111 4.629 4.740 0.001 0.000 0.182 320 N C 0.279 175.776 175.510 -0.023 0.000 1.025 320 N CA 0.962 54.016 53.050 0.007 0.000 0.888 320 N CB -0.154 38.378 38.487 0.075 0.000 0.965 320 N HN 0.605 nan 8.380 nan 0.000 0.438 321 D N -1.127 119.250 120.400 -0.038 0.000 2.501 321 D HA 0.107 4.747 4.640 0.001 0.000 0.224 321 D C 0.051 176.294 176.300 -0.094 0.000 1.202 321 D CA -0.210 53.762 54.000 -0.047 0.000 0.829 321 D CB 0.197 40.981 40.800 -0.025 0.000 1.023 321 D HN -0.020 nan 8.370 nan 0.000 0.499 322 R N 0.783 121.198 120.500 -0.143 0.000 2.549 322 R HA 0.148 4.489 4.340 0.001 0.000 0.291 322 R C -1.754 174.419 176.300 -0.211 0.000 1.164 322 R CA -0.498 55.474 56.100 -0.212 0.000 0.973 322 R CB 1.050 31.130 30.300 -0.366 0.000 1.210 322 R HN -0.145 nan 8.270 nan 0.000 0.422 323 D N 3.076 123.385 120.400 -0.152 0.000 2.344 323 D HA 0.114 4.755 4.640 0.001 0.000 0.253 323 D C 0.689 176.886 176.300 -0.173 0.000 1.255 323 D CA 0.349 54.279 54.000 -0.117 0.000 0.894 323 D CB 1.392 42.161 40.800 -0.052 0.000 1.067 323 D HN 0.830 nan 8.370 nan 0.000 0.492 324 G N 2.695 111.325 108.800 -0.283 0.000 2.985 324 G HA2 -0.122 3.839 3.960 0.001 0.000 0.209 324 G HA3 -0.122 3.839 3.960 0.001 0.000 0.209 324 G C 0.574 175.178 174.900 -0.494 0.000 1.165 324 G CA 0.224 45.105 45.100 -0.366 0.000 0.776 324 G HN 0.460 nan 8.290 nan 0.000 0.541 325 Y N -0.908 119.343 120.300 -0.080 0.000 2.607 325 Y HA 0.292 4.842 4.550 0.001 0.000 0.276 325 Y C 2.563 178.398 175.900 -0.110 0.000 1.117 325 Y CA -0.218 57.799 58.100 -0.138 0.000 1.273 325 Y CB -0.032 38.281 38.460 -0.246 0.000 1.282 325 Y HN 0.060 nan 8.280 nan 0.000 0.514 326 R N 0.992 121.520 120.500 0.045 0.000 2.127 326 R HA -0.110 4.231 4.340 0.001 0.000 0.238 326 R C -0.971 175.330 176.300 0.001 0.000 1.134 326 R CA 1.614 57.722 56.100 0.012 0.000 0.975 326 R CB -1.090 29.213 30.300 0.005 0.000 0.865 326 R HN 0.219 nan 8.270 nan 0.000 0.447 327 P HA -0.139 nan 4.420 nan 0.000 0.221 327 P C 1.106 178.409 177.300 0.006 0.000 1.150 327 P CA 1.267 64.363 63.100 -0.007 0.000 0.800 327 P CB -0.048 31.642 31.700 -0.017 0.000 0.787 328 I N 0.012 120.592 120.570 0.016 0.000 2.252 328 I HA -0.194 3.977 4.170 0.001 0.000 0.245 328 I C 2.548 178.674 176.117 0.016 0.000 1.102 328 I CA 1.352 62.670 61.300 0.031 0.000 1.385 328 I CB -0.843 37.192 38.000 0.059 0.000 1.064 328 I HN -0.091 nan 8.210 nan 0.000 0.414 329 A N 0.890 123.712 122.820 0.003 0.000 1.902 329 A HA -0.255 4.065 4.320 0.001 0.000 0.217 329 A C 2.433 180.012 177.584 -0.009 0.000 1.181 329 A CA 1.861 53.890 52.037 -0.012 0.000 0.623 329 A CB -0.658 18.328 19.000 -0.024 0.000 0.818 329 A HN 0.359 nan 8.150 nan 0.000 0.443 330 R N -1.105 119.392 120.500 -0.005 0.000 2.096 330 R HA -0.110 4.231 4.340 0.001 0.000 0.235 330 R C 2.237 178.524 176.300 -0.021 0.000 1.127 330 R CA 1.631 57.723 56.100 -0.013 0.000 0.968 330 R CB -0.296 29.998 30.300 -0.010 0.000 0.861 330 R HN 0.512 nan 8.270 nan 0.000 0.440 331 M N 0.783 120.383 119.600 -0.001 0.000 2.117 331 M HA -0.162 4.319 4.480 0.001 0.000 0.262 331 M C 1.811 178.143 176.300 0.053 0.000 1.065 331 M CA 1.693 57.005 55.300 0.020 0.000 1.114 331 M CB -0.340 32.287 32.600 0.045 0.000 1.361 331 M HN 0.306 nan 8.290 nan 0.000 0.408 332 L N 0.342 121.591 121.223 0.043 0.000 2.191 332 L HA -0.186 4.155 4.340 0.001 0.000 0.212 332 L C 2.642 179.501 176.870 -0.019 0.000 1.103 332 L CA 1.340 56.212 54.840 0.053 0.000 0.769 332 L CB -0.832 41.229 42.059 0.003 0.000 0.908 332 L HN 0.454 nan 8.230 nan 0.000 0.438 333 S N 1.089 116.748 115.700 -0.069 0.000 2.370 333 S HA -0.269 4.201 4.470 0.001 0.000 0.226 333 S C 2.030 176.450 174.600 -0.299 0.000 1.033 333 S CA 1.347 59.468 58.200 -0.132 0.000 1.011 333 S CB -0.561 62.587 63.200 -0.088 0.000 0.852 333 S HN 0.582 nan 8.310 nan 0.000 0.457 334 R N 0.788 121.091 120.500 -0.329 0.000 2.152 334 R HA -0.018 4.323 4.340 0.001 0.000 0.232 334 R C 1.563 177.434 176.300 -0.714 0.000 1.117 334 R CA 1.623 57.417 56.100 -0.510 0.000 0.981 334 R CB -0.830 29.184 30.300 -0.477 0.000 0.870 334 R HN 0.540 nan 8.270 nan 0.000 0.451 335 H N 0.140 119.026 119.070 -0.307 0.000 2.551 335 H HA 0.095 4.652 4.556 0.001 0.000 0.271 335 H C -0.259 174.994 175.328 -0.125 0.000 0.984 335 H CA 0.423 56.361 56.048 -0.183 0.000 1.164 335 H CB -0.002 29.711 29.762 -0.082 0.000 1.437 335 H HN 0.490 nan 8.280 nan 0.000 0.550 336 H N -0.833 118.247 119.070 0.016 0.000 2.776 336 H HA -0.126 4.430 4.556 0.001 0.000 0.300 336 H C 0.537 175.832 175.328 -0.055 0.000 1.161 336 H CA 0.340 56.370 56.048 -0.031 0.000 1.147 336 H CB -1.567 28.173 29.762 -0.036 0.000 1.366 336 H HN 0.511 nan 8.280 nan 0.000 0.397 337 A N 0.241 123.071 122.820 0.017 0.000 2.264 337 A HA 0.680 5.000 4.320 0.001 0.000 0.304 337 A C 0.479 178.002 177.584 -0.101 0.000 1.100 337 A CA -0.569 51.438 52.037 -0.050 0.000 0.839 337 A CB 0.872 19.843 19.000 -0.048 0.000 1.121 337 A HN 0.314 nan 8.150 nan 0.000 0.496 338 I N 0.623 121.103 120.570 -0.149 0.000 2.353 338 I HA 0.259 4.430 4.170 0.001 0.000 0.293 338 I C -0.314 175.748 176.117 -0.092 0.000 0.992 338 I CA -0.185 61.032 61.300 -0.138 0.000 1.268 338 I CB 1.419 39.333 38.000 -0.144 0.000 1.387 338 I HN 0.540 nan 8.210 nan 0.000 0.478 339 L N 6.796 127.992 121.223 -0.045 0.000 2.255 339 L HA 0.367 4.707 4.340 0.001 0.000 0.289 339 L C -0.391 176.516 176.870 0.061 0.000 1.046 339 L CA -0.233 54.601 54.840 -0.010 0.000 0.816 339 L CB 0.505 42.536 42.059 -0.046 0.000 1.197 339 L HN 0.605 nan 8.230 nan 0.000 0.427 340 N N 3.859 122.635 118.700 0.126 0.000 2.437 340 N HA 0.342 5.083 4.740 0.001 0.000 0.259 340 N C -1.202 174.442 175.510 0.224 0.000 0.983 340 N CA -0.443 52.736 53.050 0.216 0.000 0.937 340 N CB 0.758 39.462 38.487 0.361 0.000 1.122 340 N HN 0.425 nan 8.380 nan 0.000 0.499 341 F N 2.078 122.034 119.950 0.010 0.000 2.541 341 F HA 0.591 5.119 4.527 0.001 0.000 0.331 341 F C 0.585 176.378 175.800 -0.012 0.000 1.057 341 F CA -0.438 57.535 58.000 -0.046 0.000 0.975 341 F CB 1.832 40.757 39.000 -0.125 0.000 1.246 341 F HN 0.316 nan 8.300 nan 0.000 0.484 342 T N 0.034 114.100 114.554 -0.813 0.000 2.768 342 T HA 0.367 4.717 4.350 0.001 0.000 0.268 342 T C -0.148 174.220 174.700 -0.552 0.000 0.969 342 T CA 0.287 62.089 62.100 -0.498 0.000 1.008 342 T CB 0.563 69.215 68.868 -0.360 0.000 1.371 342 T HN 0.865 nan 8.240 nan 0.000 0.587 343 C N 0.495 119.615 119.300 -0.300 0.000 4.392 343 C HA -0.100 4.361 4.460 0.001 0.000 0.280 343 C C 1.579 176.500 174.990 -0.114 0.000 1.381 343 C CA 0.032 58.926 59.018 -0.206 0.000 1.871 343 C CB -3.031 24.578 27.740 -0.218 0.000 1.323 343 C HN 0.788 nan 8.230 nan 0.000 0.772 344 L N 1.453 122.640 121.223 -0.059 0.000 2.456 344 L HA -0.072 4.269 4.340 0.001 0.000 0.224 344 L C 2.477 179.355 176.870 0.013 0.000 1.148 344 L CA 2.381 57.243 54.840 0.038 0.000 0.825 344 L CB -0.412 41.706 42.059 0.099 0.000 0.937 344 L HN 0.709 nan 8.230 nan 0.000 0.450 345 E N -0.859 119.304 120.200 -0.061 0.000 2.431 345 E HA 0.020 4.370 4.350 0.001 0.000 0.200 345 E C 0.738 177.270 176.600 -0.114 0.000 0.995 345 E CA 0.087 56.431 56.400 -0.093 0.000 0.915 345 E CB 0.038 29.642 29.700 -0.160 0.000 0.930 345 E HN 0.344 nan 8.360 nan 0.000 0.496 346 M N 1.552 121.070 119.600 -0.138 0.000 2.242 346 M HA 0.346 4.826 4.480 0.001 0.000 0.344 346 M C 0.319 176.537 176.300 -0.136 0.000 1.140 346 M CA 0.121 55.318 55.300 -0.172 0.000 1.160 346 M CB 0.960 33.396 32.600 -0.274 0.000 1.491 346 M HN -0.224 nan 8.290 nan 0.000 0.459 347 R N 0.830 121.254 120.500 -0.127 0.000 2.740 347 R HA 0.241 4.581 4.340 0.001 0.000 0.282 347 R C -0.146 176.096 176.300 -0.097 0.000 0.969 347 R CA -0.930 55.117 56.100 -0.089 0.000 0.918 347 R CB 1.519 31.785 30.300 -0.056 0.000 1.175 347 R HN 0.628 nan 8.270 nan 0.000 0.464 348 D N 0.569 120.925 120.400 -0.073 0.000 2.123 348 D HA -0.183 4.457 4.640 0.001 0.000 0.196 348 D C 1.696 177.974 176.300 -0.036 0.000 0.992 348 D CA 2.125 56.094 54.000 -0.052 0.000 0.833 348 D CB -0.130 40.654 40.800 -0.026 0.000 0.954 348 D HN 0.549 nan 8.370 nan 0.000 0.455 349 S N 0.283 115.965 115.700 -0.031 0.000 2.465 349 S HA -0.158 4.313 4.470 0.001 0.000 0.241 349 S C 1.470 176.052 174.600 -0.031 0.000 1.000 349 S CA 0.748 58.934 58.200 -0.023 0.000 0.964 349 S CB -0.407 62.783 63.200 -0.018 0.000 0.763 349 S HN 0.375 nan 8.310 nan 0.000 0.512 350 E N 0.696 120.866 120.200 -0.050 0.000 2.489 350 E HA 0.088 4.439 4.350 0.001 0.000 0.193 350 E C 0.025 176.592 176.600 -0.054 0.000 1.057 350 E CA 0.156 56.519 56.400 -0.061 0.000 0.866 350 E CB 0.099 29.744 29.700 -0.090 0.000 0.916 350 E HN 0.543 nan 8.360 nan 0.000 0.500 351 Q N 1.622 121.404 119.800 -0.030 0.000 2.245 351 Q HA 0.270 4.611 4.340 0.001 0.000 0.256 351 Q C -2.217 173.804 176.000 0.036 0.000 0.942 351 Q CA -2.486 53.333 55.803 0.026 0.000 0.896 351 Q CB 0.730 29.514 28.738 0.078 0.000 1.272 351 Q HN 0.029 nan 8.270 nan 0.000 0.442 352 P HA -0.040 nan 4.420 nan 0.000 0.265 352 P C 0.612 177.900 177.300 -0.020 0.000 1.193 352 P CA 0.275 63.385 63.100 0.016 0.000 0.765 352 P CB 0.907 32.622 31.700 0.025 0.000 0.823 353 S N 1.883 117.567 115.700 -0.027 0.000 2.400 353 S HA -0.167 4.303 4.470 0.001 0.000 0.232 353 S C 1.360 175.917 174.600 -0.072 0.000 1.025 353 S CA 1.714 59.893 58.200 -0.035 0.000 0.993 353 S CB -0.638 62.551 63.200 -0.018 0.000 0.808 353 S HN 0.671 nan 8.310 nan 0.000 0.478 354 D N 0.419 120.765 120.400 -0.090 0.000 2.363 354 D HA 0.080 4.721 4.640 0.001 0.000 0.226 354 D C 1.391 177.494 176.300 -0.328 0.000 1.020 354 D CA 0.778 54.706 54.000 -0.119 0.000 0.892 354 D CB -0.148 40.613 40.800 -0.066 0.000 0.900 354 D HN 0.475 nan 8.370 nan 0.000 0.531 355 A N 0.775 123.353 122.820 -0.404 0.000 2.195 355 A HA 0.011 4.331 4.320 0.001 0.000 0.210 355 A C 0.826 177.929 177.584 -0.802 0.000 1.165 355 A CA -0.156 51.427 52.037 -0.757 0.000 0.806 355 A CB -0.130 18.567 19.000 -0.504 0.000 0.847 355 A HN 0.010 nan 8.150 nan 0.000 0.482 356 K N 0.813 120.972 120.400 -0.402 0.000 3.257 356 K HA -0.119 4.201 4.320 0.001 0.000 0.270 356 K C -0.528 176.028 176.600 -0.073 0.000 0.984 356 K CA 0.891 57.064 56.287 -0.190 0.000 0.739 356 K CB -2.535 29.889 32.500 -0.127 0.000 1.351 356 K HN 0.470 nan 8.250 nan 0.000 0.463 357 S N -0.326 115.385 115.700 0.018 0.000 2.525 357 S HA 0.542 5.012 4.470 0.001 0.000 0.278 357 S C 1.021 175.711 174.600 0.150 0.000 1.234 357 S CA -0.062 58.255 58.200 0.195 0.000 1.058 357 S CB 1.802 65.222 63.200 0.366 0.000 0.983 357 S HN 0.475 nan 8.310 nan 0.000 0.495 358 G N 3.093 111.992 108.800 0.166 0.000 4.855 358 G HA2 0.313 4.274 3.960 0.001 0.000 0.275 358 G HA3 0.313 4.274 3.960 0.001 0.000 0.275 358 G C -1.758 173.043 174.900 -0.165 0.000 1.282 358 G CA -1.028 44.096 45.100 0.039 0.000 0.930 358 G HN 0.469 nan 8.290 nan 0.000 0.575 359 P HA -0.220 nan 4.420 nan 0.000 0.216 359 P C 1.458 178.639 177.300 -0.197 0.000 1.150 359 P CA 1.141 64.131 63.100 -0.183 0.000 0.837 359 P CB 0.487 31.985 31.700 -0.336 0.000 0.786 360 Q N -0.077 119.614 119.800 -0.181 0.000 2.050 360 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 360 Q C 2.211 178.037 176.000 -0.290 0.000 0.980 360 Q CA 1.548 57.235 55.803 -0.195 0.000 0.840 360 Q CB -0.371 28.282 28.738 -0.141 0.000 0.898 360 Q HN 0.300 nan 8.270 nan 0.000 0.424 361 E N 0.572 120.616 120.200 -0.259 0.000 2.152 361 E HA -0.153 4.197 4.350 0.001 0.000 0.192 361 E C 1.684 178.055 176.600 -0.381 0.000 0.983 361 E CA 0.468 56.722 56.400 -0.243 0.000 0.818 361 E CB -0.125 29.571 29.700 -0.008 0.000 0.758 361 E HN 0.140 nan 8.360 nan 0.000 0.467 362 L N 0.122 120.959 121.223 -0.643 0.000 2.017 362 L HA -0.133 4.207 4.340 0.001 0.000 0.208 362 L C 2.019 178.645 176.870 -0.406 0.000 1.073 362 L CA 1.422 55.861 54.840 -0.668 0.000 0.745 362 L CB -0.492 41.207 42.059 -0.599 0.000 0.894 362 L HN 0.014 nan 8.230 nan 0.000 0.432 363 V N -0.320 119.450 119.914 -0.239 0.000 2.287 363 V HA -0.355 3.765 4.120 0.001 0.000 0.248 363 V C 2.616 178.494 176.094 -0.360 0.000 1.053 363 V CA 2.138 64.345 62.300 -0.156 0.000 1.027 363 V CB -0.654 31.162 31.823 -0.013 0.000 0.646 363 V HN 0.569 nan 8.190 nan 0.000 0.447 364 Q N -0.708 118.756 119.800 -0.560 0.000 2.096 364 Q HA -0.300 4.040 4.340 0.001 0.000 0.204 364 Q C 2.399 178.203 176.000 -0.327 0.000 0.982 364 Q CA 2.122 57.450 55.803 -0.791 0.000 0.850 364 Q CB -0.223 27.964 28.738 -0.919 0.000 0.901 364 Q HN 0.677 nan 8.270 nan 0.000 0.422 365 Q N 0.128 119.768 119.800 -0.267 0.000 1.993 365 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 365 Q C 2.147 178.008 176.000 -0.231 0.000 0.984 365 Q CA 1.721 57.434 55.803 -0.148 0.000 0.837 365 Q CB 0.056 28.771 28.738 -0.039 0.000 0.902 365 Q HN 0.257 nan 8.270 nan 0.000 0.423 366 V N 1.457 121.071 119.914 -0.499 0.000 2.295 366 V HA -0.298 3.822 4.120 0.001 0.000 0.246 366 V C 2.458 178.252 176.094 -0.500 0.000 1.049 366 V CA 1.632 63.521 62.300 -0.685 0.000 1.024 366 V CB -0.636 30.277 31.823 -1.516 0.000 0.648 366 V HN 0.407 nan 8.190 nan 0.000 0.447 367 L N -0.224 120.718 121.223 -0.468 0.000 2.046 367 L HA -0.165 4.175 4.340 0.001 0.000 0.208 367 L C 2.639 179.205 176.870 -0.506 0.000 1.077 367 L CA 1.866 56.336 54.840 -0.616 0.000 0.747 367 L CB -0.963 40.781 42.059 -0.525 0.000 0.896 367 L HN 0.335 nan 8.230 nan 0.000 0.432 368 S N 0.400 116.126 115.700 0.043 0.000 2.370 368 S HA -0.139 4.332 4.470 0.001 0.000 0.226 368 S C 2.057 176.832 174.600 0.291 0.000 1.033 368 S CA 1.301 59.800 58.200 0.498 0.000 1.011 368 S CB -0.657 62.809 63.200 0.442 0.000 0.852 368 S HN 0.616 nan 8.310 nan 0.000 0.457 369 G N 1.183 110.014 108.800 0.053 0.000 2.440 369 G HA2 -0.083 3.877 3.960 0.001 0.000 0.218 369 G HA3 -0.083 3.877 3.960 0.001 0.000 0.218 369 G C 1.414 176.330 174.900 0.026 0.000 1.154 369 G CA 1.008 46.126 45.100 0.030 0.000 0.767 369 G HN 0.566 nan 8.290 nan 0.000 0.552 370 G N -0.116 108.629 108.800 -0.092 0.000 2.404 370 G HA2 -0.165 3.796 3.960 0.001 0.000 0.215 370 G HA3 -0.165 3.796 3.960 0.001 0.000 0.215 370 G C 1.580 176.506 174.900 0.043 0.000 1.174 370 G CA 0.807 45.840 45.100 -0.111 0.000 0.780 370 G HN 0.382 nan 8.290 nan 0.000 0.537 371 W N 0.820 122.191 121.300 0.117 0.000 2.402 371 W HA 0.077 4.738 4.660 0.001 0.000 0.286 371 W C 2.617 179.238 176.519 0.170 0.000 1.221 371 W CA 0.632 58.032 57.345 0.093 0.000 1.257 371 W CB -0.552 28.900 29.460 -0.012 0.000 1.120 371 W HN 0.226 nan 8.180 nan 0.000 0.551 372 R N 1.073 121.853 120.500 0.466 0.000 2.081 372 R HA -0.132 4.208 4.340 0.001 0.000 0.235 372 R C 1.668 178.083 176.300 0.192 0.000 1.131 372 R CA 1.559 57.860 56.100 0.336 0.000 0.960 372 R CB -0.364 30.069 30.300 0.223 0.000 0.856 372 R HN -0.166 nan 8.270 nan 0.000 0.436 373 E N 0.516 120.800 120.200 0.140 0.000 2.502 373 E HA -0.053 4.297 4.350 0.001 0.000 0.194 373 E C -0.293 176.354 176.600 0.078 0.000 1.062 373 E CA 0.425 56.873 56.400 0.080 0.000 0.867 373 E CB -0.022 29.702 29.700 0.041 0.000 0.888 373 E HN 0.318 nan 8.360 nan 0.000 0.510 374 D N 0.478 120.953 120.400 0.125 0.000 2.723 374 D HA -0.188 4.453 4.640 0.001 0.000 0.236 374 D C -0.362 175.981 176.300 0.071 0.000 1.138 374 D CA 0.529 54.594 54.000 0.109 0.000 0.676 374 D CB -1.521 39.324 40.800 0.074 0.000 1.069 374 D HN 0.429 nan 8.370 nan 0.000 0.430 375 I N -3.511 117.101 120.570 0.070 0.000 3.023 375 I HA 0.618 4.788 4.170 0.001 0.000 0.312 375 I C 0.316 176.446 176.117 0.021 0.000 1.056 375 I CA -1.298 60.007 61.300 0.009 0.000 1.033 375 I CB 1.537 39.524 38.000 -0.022 0.000 1.233 375 I HN -0.219 nan 8.210 nan 0.000 0.462 376 R N 1.925 122.377 120.500 -0.080 0.000 2.410 376 R HA 0.653 4.994 4.340 0.001 0.000 0.288 376 R C -1.172 175.114 176.300 -0.023 0.000 1.051 376 R CA -0.742 55.298 56.100 -0.099 0.000 1.021 376 R CB 1.742 31.725 30.300 -0.528 0.000 1.032 376 R HN 0.477 nan 8.270 nan 0.000 0.481 377 V N 2.011 121.985 119.914 0.100 0.000 2.540 377 V HA 0.663 4.784 4.120 0.001 0.000 0.302 377 V C -0.145 176.083 176.094 0.223 0.000 1.035 377 V CA -0.638 61.691 62.300 0.049 0.000 0.873 377 V CB 1.546 33.234 31.823 -0.226 0.000 0.992 377 V HN 0.979 nan 8.190 nan 0.000 0.428 378 A N 3.135 126.088 122.820 0.223 0.000 2.437 378 A HA 1.089 5.409 4.320 0.001 0.000 0.288 378 A C 0.021 177.757 177.584 0.254 0.000 1.201 378 A CA -0.163 52.059 52.037 0.308 0.000 0.795 378 A CB 2.088 21.317 19.000 0.381 0.000 1.359 378 A HN 1.399 nan 8.150 nan 0.000 0.435 379 G N -1.201 107.753 108.800 0.258 0.000 2.548 379 G HA2 0.637 4.598 3.960 0.001 0.000 0.301 379 G HA3 0.637 4.598 3.960 0.001 0.000 0.301 379 G C -1.673 173.326 174.900 0.166 0.000 1.349 379 G CA -0.114 45.104 45.100 0.197 0.000 0.792 379 G HN 1.097 nan 8.290 nan 0.000 0.481 380 E N -0.681 119.571 120.200 0.086 0.000 2.423 380 E HA 0.355 4.705 4.350 0.001 0.000 0.280 380 E C -1.057 175.531 176.600 -0.020 0.000 1.030 380 E CA -1.200 55.232 56.400 0.054 0.000 0.812 380 E CB 1.482 31.184 29.700 0.004 0.000 1.313 380 E HN 0.577 nan 8.360 nan 0.000 0.456 381 N N 0.323 118.990 118.700 -0.054 0.000 2.525 381 N HA 0.184 4.924 4.740 0.001 0.000 0.271 381 N C 0.228 175.641 175.510 -0.162 0.000 1.194 381 N CA 0.162 53.136 53.050 -0.127 0.000 0.964 381 N CB 1.679 40.048 38.487 -0.196 0.000 1.126 381 N HN 0.603 nan 8.380 nan 0.000 0.452 382 A N 2.201 124.927 122.820 -0.158 0.000 1.935 382 A HA 0.176 4.497 4.320 0.001 0.000 0.214 382 A C 1.003 178.503 177.584 -0.141 0.000 1.178 382 A CA 0.547 52.505 52.037 -0.131 0.000 0.640 382 A CB -0.059 18.883 19.000 -0.097 0.000 0.825 382 A HN 0.655 nan 8.150 nan 0.000 0.447 383 L N -0.940 120.175 121.223 -0.181 0.000 2.323 383 L HA 0.414 4.755 4.340 0.001 0.000 0.265 383 L C -2.765 173.938 176.870 -0.278 0.000 1.012 383 L CA -2.558 52.166 54.840 -0.194 0.000 0.820 383 L CB 1.915 43.869 42.059 -0.175 0.000 1.334 383 L HN -0.121 nan 8.230 nan 0.000 0.427 384 P HA 0.164 nan 4.420 nan 0.000 0.267 384 P C -1.154 175.844 177.300 -0.503 0.000 1.209 384 P CA -0.052 62.795 63.100 -0.421 0.000 0.763 384 P CB 0.453 32.001 31.700 -0.254 0.000 0.816 385 R N 2.971 123.061 120.500 -0.683 0.000 2.673 385 R HA 0.340 4.680 4.340 0.001 0.000 0.281 385 R C -0.493 175.353 176.300 -0.756 0.000 0.991 385 R CA -0.537 55.206 56.100 -0.594 0.000 0.896 385 R CB 1.459 31.490 30.300 -0.447 0.000 1.201 385 R HN 0.476 nan 8.270 nan 0.000 0.457 386 Y N -0.759 119.460 120.300 -0.136 0.000 2.563 386 Y HA 0.087 4.637 4.550 0.000 0.000 0.250 386 Y C 0.552 176.434 175.900 -0.030 0.000 1.126 386 Y CA -0.669 57.420 58.100 -0.017 0.000 1.231 386 Y CB 0.756 39.268 38.460 0.086 0.000 1.288 386 Y HN 0.465 nan 8.280 nan 0.000 0.537 387 D N 0.288 120.647 120.400 -0.067 0.000 2.283 387 D HA 0.263 4.903 4.640 0.001 0.000 0.248 387 D C 1.207 177.487 176.300 -0.033 0.000 1.072 387 D CA 0.307 54.302 54.000 -0.008 0.000 0.929 387 D CB 2.182 42.966 40.800 -0.027 0.000 1.182 387 D HN 0.099 nan 8.370 nan 0.000 0.433 388 A N 1.845 124.732 122.820 0.112 0.000 1.940 388 A HA -0.210 4.110 4.320 0.001 0.000 0.219 388 A C 2.198 179.823 177.584 0.069 0.000 1.176 388 A CA 2.556 54.691 52.037 0.164 0.000 0.631 388 A CB -1.256 17.814 19.000 0.117 0.000 0.814 388 A HN 0.808 nan 8.150 nan 0.000 0.446 389 T N -2.049 112.507 114.554 0.002 0.000 2.788 389 T HA 0.036 4.387 4.350 0.001 0.000 0.268 389 T C 1.913 176.576 174.700 -0.062 0.000 1.044 389 T CA 1.684 63.774 62.100 -0.017 0.000 1.139 389 T CB -0.574 68.278 68.868 -0.027 0.000 0.867 389 T HN 0.565 nan 8.240 nan 0.000 0.454 390 A N 0.764 123.486 122.820 -0.164 0.000 1.873 390 A HA 0.068 4.388 4.320 0.001 0.000 0.215 390 A C 2.187 179.631 177.584 -0.233 0.000 1.186 390 A CA 1.254 53.137 52.037 -0.256 0.000 0.616 390 A CB -1.183 17.558 19.000 -0.432 0.000 0.823 390 A HN 0.543 nan 8.150 nan 0.000 0.442 391 Y N 0.918 121.122 120.300 -0.160 0.000 2.181 391 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 391 Y C 2.400 178.285 175.900 -0.026 0.000 1.146 391 Y CA 1.301 59.252 58.100 -0.248 0.000 1.164 391 Y CB -0.586 37.717 38.460 -0.262 0.000 0.982 391 Y HN 0.312 nan 8.280 nan 0.000 0.515 392 N N -0.082 118.707 118.700 0.149 0.000 2.309 392 N HA -0.167 4.573 4.740 0.001 0.000 0.182 392 N C 1.841 177.416 175.510 0.108 0.000 1.018 392 N CA 1.166 54.289 53.050 0.122 0.000 0.876 392 N CB -0.297 38.239 38.487 0.083 0.000 0.972 392 N HN 0.386 nan 8.380 nan 0.000 0.434 393 Q N 0.915 120.760 119.800 0.076 0.000 2.123 393 Q HA 0.141 4.481 4.340 0.001 0.000 0.199 393 Q C 1.951 178.029 176.000 0.130 0.000 0.966 393 Q CA 0.883 56.737 55.803 0.085 0.000 0.845 393 Q CB -0.158 28.597 28.738 0.028 0.000 0.907 393 Q HN 0.352 nan 8.270 nan 0.000 0.439 394 I N -0.186 120.460 120.570 0.127 0.000 2.226 394 I HA -0.251 3.920 4.170 0.001 0.000 0.245 394 I C 1.961 178.228 176.117 0.249 0.000 1.100 394 I CA 1.034 62.451 61.300 0.195 0.000 1.374 394 I CB -0.244 37.886 38.000 0.216 0.000 1.057 394 I HN 0.222 nan 8.210 nan 0.000 0.413 395 I N 0.101 120.824 120.570 0.256 0.000 2.286 395 I HA -0.282 3.888 4.170 0.001 0.000 0.248 395 I C 2.466 178.653 176.117 0.115 0.000 1.115 395 I CA 0.955 62.361 61.300 0.178 0.000 1.392 395 I CB -0.230 37.856 38.000 0.144 0.000 1.065 395 I HN 0.245 nan 8.210 nan 0.000 0.418 396 L N 1.157 122.460 121.223 0.134 0.000 1.994 396 L HA -0.200 4.141 4.340 0.001 0.000 0.208 396 L C 2.138 179.091 176.870 0.139 0.000 1.071 396 L CA 1.967 56.879 54.840 0.119 0.000 0.745 396 L CB -0.921 41.246 42.059 0.180 0.000 0.892 396 L HN 0.208 nan 8.230 nan 0.000 0.431 397 N N 0.040 118.905 118.700 0.276 0.000 2.289 397 N HA -0.109 4.632 4.740 0.001 0.000 0.184 397 N C 1.758 177.433 175.510 0.275 0.000 1.016 397 N CA 1.300 54.587 53.050 0.394 0.000 0.872 397 N CB -0.310 38.421 38.487 0.408 0.000 0.973 397 N HN 0.547 nan 8.380 nan 0.000 0.433 398 A N 0.595 123.532 122.820 0.195 0.000 1.969 398 A HA 0.016 4.337 4.320 0.001 0.000 0.218 398 A C 1.094 178.729 177.584 0.084 0.000 1.169 398 A CA 0.992 53.130 52.037 0.167 0.000 0.635 398 A CB 0.121 19.190 19.000 0.116 0.000 0.810 398 A HN 0.163 nan 8.150 nan 0.000 0.445 399 R N -1.331 119.159 120.500 -0.016 0.000 2.718 399 R HA 0.207 4.547 4.340 0.001 0.000 0.266 399 R C -2.469 173.687 176.300 -0.240 0.000 1.776 399 R CA -1.426 54.595 56.100 -0.132 0.000 1.567 399 R CB 0.972 31.207 30.300 -0.108 0.000 1.336 399 R HN 0.140 nan 8.270 nan 0.000 0.619 400 P HA -0.221 nan 4.420 nan 0.000 0.218 400 P C 0.487 177.476 177.300 -0.518 0.000 1.152 400 P CA 1.514 64.106 63.100 -0.847 0.000 0.857 400 P CB 0.309 31.056 31.700 -1.588 0.000 0.787 401 Q N -1.373 118.202 119.800 -0.374 0.000 2.188 401 Q HA 0.367 4.707 4.340 0.001 0.000 0.212 401 Q C 0.723 176.630 176.000 -0.155 0.000 0.846 401 Q CA 0.033 55.703 55.803 -0.222 0.000 0.989 401 Q CB 0.460 29.076 28.738 -0.204 0.000 1.114 401 Q HN 0.151 nan 8.270 nan 0.000 0.488 402 G N 0.830 109.538 108.800 -0.152 0.000 2.760 402 G HA2 -0.236 3.724 3.960 0.001 0.000 0.246 402 G HA3 -0.236 3.724 3.960 0.001 0.000 0.246 402 G C -0.196 174.641 174.900 -0.106 0.000 1.359 402 G CA -0.466 44.571 45.100 -0.105 0.000 0.861 402 G HN 0.452 nan 8.290 nan 0.000 0.541 403 V N -1.557 118.308 119.914 -0.081 0.000 2.904 403 V HA 0.783 4.903 4.120 0.001 0.000 0.305 403 V C 0.398 176.451 176.094 -0.068 0.000 1.067 403 V CA -0.255 61.999 62.300 -0.076 0.000 1.044 403 V CB 1.806 33.591 31.823 -0.063 0.000 1.050 403 V HN 1.455 nan 8.190 nan 0.000 0.475 404 N N 2.124 120.785 118.700 -0.065 0.000 2.392 404 N HA 0.411 5.152 4.740 0.001 0.000 0.283 404 N C 0.153 175.637 175.510 -0.043 0.000 1.003 404 N CA -0.396 52.620 53.050 -0.056 0.000 0.892 404 N CB 1.370 39.819 38.487 -0.063 0.000 1.193 404 N HN 0.790 nan 8.380 nan 0.000 0.487 405 N N 1.908 120.586 118.700 -0.037 0.000 2.422 405 N HA 0.067 4.808 4.740 0.001 0.000 0.181 405 N C -0.015 175.479 175.510 -0.027 0.000 1.080 405 N CA 0.197 53.229 53.050 -0.030 0.000 0.893 405 N CB 0.185 38.656 38.487 -0.027 0.000 0.973 405 N HN 0.601 nan 8.380 nan 0.000 0.456 406 N N 0.213 118.895 118.700 -0.029 0.000 2.270 406 N HA 0.144 4.885 4.740 0.001 0.000 0.198 406 N C 0.531 176.025 175.510 -0.027 0.000 1.117 406 N CA -0.277 52.757 53.050 -0.026 0.000 0.845 406 N CB 0.882 39.353 38.487 -0.026 0.000 0.980 406 N HN 0.127 nan 8.380 nan 0.000 0.486 407 G N 1.258 110.041 108.800 -0.029 0.000 2.334 407 G HA2 -0.055 3.905 3.960 0.001 0.000 0.249 407 G HA3 -0.055 3.905 3.960 0.001 0.000 0.249 407 G C -3.117 171.765 174.900 -0.030 0.000 1.327 407 G CA -0.859 44.225 45.100 -0.026 0.000 0.979 407 G HN -0.163 nan 8.290 nan 0.000 0.471 408 P HA 0.397 nan 4.420 nan 0.000 0.274 408 P C -2.730 174.529 177.300 -0.067 0.000 1.231 408 P CA -0.901 62.179 63.100 -0.033 0.000 0.790 408 P CB 0.552 32.240 31.700 -0.019 0.000 0.951 409 P HA 0.146 nan 4.420 nan 0.000 0.272 409 P C 0.996 178.182 177.300 -0.190 0.000 1.223 409 P CA -0.184 62.833 63.100 -0.139 0.000 0.784 409 P CB 0.521 32.128 31.700 -0.156 0.000 0.923 410 K N 1.589 121.854 120.400 -0.226 0.000 2.148 410 K HA 0.003 4.323 4.320 0.001 0.000 0.204 410 K C -0.078 176.244 176.600 -0.464 0.000 1.050 410 K CA 1.054 57.176 56.287 -0.275 0.000 0.942 410 K CB -0.064 32.293 32.500 -0.239 0.000 0.724 410 K HN 0.387 nan 8.250 nan 0.000 0.446 411 L N 1.128 122.013 121.223 -0.564 0.000 2.409 411 L HA 0.300 4.640 4.340 0.001 0.000 0.272 411 L C -1.070 175.387 176.870 -0.689 0.000 0.980 411 L CA -0.827 53.438 54.840 -0.958 0.000 0.826 411 L CB 2.131 43.445 42.059 -1.241 0.000 1.268 411 L HN 0.048 nan 8.230 nan 0.000 0.407 412 S N 2.465 117.816 115.700 -0.581 0.000 2.537 412 S HA 0.652 5.122 4.470 0.001 0.000 0.271 412 S C -0.876 173.892 174.600 0.280 0.000 1.148 412 S CA -1.037 57.102 58.200 -0.101 0.000 0.868 412 S CB 1.715 64.894 63.200 -0.036 0.000 1.115 412 S HN 0.500 nan 8.310 nan 0.000 0.461 413 M N 2.073 121.919 119.600 0.409 0.000 2.241 413 M HA 0.366 4.847 4.480 0.001 0.000 0.335 413 M C 0.407 176.992 176.300 0.474 0.000 1.122 413 M CA -0.460 55.146 55.300 0.510 0.000 1.164 413 M CB 0.285 33.124 32.600 0.398 0.000 1.459 413 M HN 0.852 nan 8.290 nan 0.000 0.461 414 F N 0.785 120.938 119.950 0.339 0.000 2.407 414 F HA 0.221 4.749 4.527 0.001 0.000 0.299 414 F C 0.949 177.047 175.800 0.496 0.000 1.097 414 F CA 0.854 59.085 58.000 0.386 0.000 1.422 414 F CB 0.261 39.416 39.000 0.259 0.000 1.067 414 F HN 0.568 nan 8.300 nan 0.000 0.539 415 G N -0.755 108.303 108.800 0.429 0.000 2.355 415 G HA2 0.451 4.411 3.960 0.001 0.000 0.296 415 G HA3 0.451 4.411 3.960 0.001 0.000 0.296 415 G C -2.307 172.815 174.900 0.370 0.000 1.507 415 G CA -0.599 44.724 45.100 0.372 0.000 0.823 415 G HN -0.034 nan 8.290 nan 0.000 0.569 416 V N 0.241 120.357 119.914 0.337 0.000 2.709 416 V HA 0.739 4.859 4.120 0.001 0.000 0.308 416 V C -0.179 176.157 176.094 0.404 0.000 1.062 416 V CA -0.653 61.846 62.300 0.333 0.000 0.901 416 V CB 2.204 34.205 31.823 0.297 0.000 1.003 416 V HN 0.898 nan 8.190 nan 0.000 0.425 417 T N 4.168 118.935 114.554 0.355 0.000 2.770 417 T HA 0.430 4.781 4.350 0.001 0.000 0.283 417 T C -0.917 173.968 174.700 0.309 0.000 0.988 417 T CA -0.185 62.122 62.100 0.345 0.000 0.957 417 T CB 0.695 69.671 68.868 0.179 0.000 0.930 417 T HN 0.531 nan 8.240 nan 0.000 0.443 418 Y N 4.097 124.558 120.300 0.268 0.000 2.336 418 Y HA 0.561 5.112 4.550 0.001 0.000 0.335 418 Y C -0.504 175.476 175.900 0.132 0.000 1.046 418 Y CA -1.078 57.168 58.100 0.242 0.000 1.198 418 Y CB 0.586 39.309 38.460 0.438 0.000 1.182 418 Y HN 0.579 nan 8.280 nan 0.000 0.502 419 L N 8.691 129.566 121.223 -0.580 0.000 2.265 419 L HA 0.611 4.951 4.340 0.001 0.000 0.289 419 L C -0.806 175.573 176.870 -0.819 0.000 1.033 419 L CA -0.395 54.172 54.840 -0.455 0.000 0.814 419 L CB 0.354 42.231 42.059 -0.302 0.000 1.203 419 L HN 0.885 nan 8.230 nan 0.000 0.423 420 R N 4.386 124.676 120.500 -0.351 0.000 2.752 420 R HA 0.422 4.763 4.340 0.001 0.000 0.271 420 R C -1.793 174.593 176.300 0.142 0.000 1.026 420 R CA -0.900 55.179 56.100 -0.035 0.000 0.901 420 R CB 1.435 31.720 30.300 -0.025 0.000 1.243 420 R HN 0.690 nan 8.270 nan 0.000 0.463 421 L N 2.940 124.244 121.223 0.136 0.000 2.410 421 L HA 0.290 4.630 4.340 0.001 0.000 0.273 421 L C -0.839 176.085 176.870 0.089 0.000 1.144 421 L CA 0.559 55.467 54.840 0.113 0.000 0.863 421 L CB 0.764 42.876 42.059 0.088 0.000 1.140 421 L HN 0.898 nan 8.230 nan 0.000 0.463 422 S N 1.750 117.497 115.700 0.079 0.000 2.611 422 S HA 0.274 4.744 4.470 0.001 0.000 0.268 422 S C 0.072 174.674 174.600 0.004 0.000 1.156 422 S CA -0.925 57.308 58.200 0.056 0.000 0.817 422 S CB 1.289 64.549 63.200 0.100 0.000 1.122 422 S HN 0.636 nan 8.310 nan 0.000 0.466 423 D N 0.897 121.284 120.400 -0.021 0.000 2.178 423 D HA -0.094 4.546 4.640 0.001 0.000 0.201 423 D C 0.837 177.082 176.300 -0.092 0.000 0.980 423 D CA 1.400 55.362 54.000 -0.064 0.000 0.842 423 D CB -0.256 40.511 40.800 -0.055 0.000 0.948 423 D HN 0.572 nan 8.370 nan 0.000 0.472 424 D N 0.560 120.905 120.400 -0.090 0.000 2.123 424 D HA -0.133 4.508 4.640 0.001 0.000 0.196 424 D C 2.145 178.284 176.300 -0.269 0.000 0.992 424 D CA 0.302 54.167 54.000 -0.225 0.000 0.833 424 D CB -0.365 40.258 40.800 -0.295 0.000 0.954 424 D HN 0.150 nan 8.370 nan 0.000 0.455 425 L N 0.151 121.341 121.223 -0.055 0.000 2.083 425 L HA -0.118 4.222 4.340 0.001 0.000 0.209 425 L C 1.686 178.560 176.870 0.006 0.000 1.083 425 L CA 1.361 56.251 54.840 0.084 0.000 0.752 425 L CB -0.333 41.821 42.059 0.157 0.000 0.899 425 L HN -0.031 nan 8.230 nan 0.000 0.433 426 L N -0.287 120.846 121.223 -0.151 0.000 2.552 426 L HA 0.081 4.421 4.340 0.001 0.000 0.227 426 L C 1.134 177.886 176.870 -0.196 0.000 1.146 426 L CA 0.591 55.213 54.840 -0.362 0.000 0.858 426 L CB -1.227 40.584 42.059 -0.414 0.000 0.969 426 L HN 0.391 nan 8.230 nan 0.000 0.451 427 Q N 1.667 121.407 119.800 -0.100 0.000 2.315 427 Q HA -0.111 4.230 4.340 0.001 0.000 0.289 427 Q C 1.313 177.328 176.000 0.025 0.000 1.044 427 Q CA 0.223 55.989 55.803 -0.061 0.000 0.920 427 Q CB 0.895 29.577 28.738 -0.093 0.000 1.214 427 Q HN 0.436 nan 8.270 nan 0.000 0.392 428 K N 2.615 123.031 120.400 0.027 0.000 2.049 428 K HA -0.235 4.086 4.320 0.001 0.000 0.219 428 K C 1.467 178.130 176.600 0.104 0.000 1.056 428 K CA 2.344 58.678 56.287 0.078 0.000 0.946 428 K CB -0.643 31.882 32.500 0.041 0.000 0.723 428 K HN 0.483 nan 8.250 nan 0.000 0.453 429 S N 1.623 117.360 115.700 0.063 0.000 2.368 429 S HA -0.062 4.409 4.470 0.001 0.000 0.224 429 S C 1.812 176.472 174.600 0.100 0.000 1.029 429 S CA 1.239 59.479 58.200 0.065 0.000 0.988 429 S CB -0.322 62.900 63.200 0.037 0.000 0.838 429 S HN 0.387 nan 8.310 nan 0.000 0.462 430 N N 1.050 119.808 118.700 0.097 0.000 2.142 430 N HA -0.018 4.722 4.740 0.001 0.000 0.186 430 N C 1.410 177.079 175.510 0.265 0.000 1.023 430 N CA 0.870 54.016 53.050 0.160 0.000 0.852 430 N CB -0.577 37.924 38.487 0.024 0.000 0.998 430 N HN 0.313 nan 8.380 nan 0.000 0.424 431 F N 2.116 122.100 119.950 0.056 0.000 2.171 431 F HA -0.093 4.435 4.527 0.002 0.000 0.300 431 F C 2.102 177.965 175.800 0.105 0.000 1.090 431 F CA 0.946 58.993 58.000 0.079 0.000 1.293 431 F CB -0.557 38.458 39.000 0.023 0.000 1.013 431 F HN 0.001 nan 8.300 nan 0.000 0.486 432 N N 0.440 119.204 118.700 0.108 0.000 2.166 432 N HA -0.175 4.565 4.740 0.001 0.000 0.186 432 N C 1.852 177.326 175.510 -0.059 0.000 1.019 432 N CA 1.798 54.840 53.050 -0.013 0.000 0.856 432 N CB -0.272 38.235 38.487 0.033 0.000 0.993 432 N HN 0.366 nan 8.380 nan 0.000 0.426 433 I N -0.889 119.693 120.570 0.019 0.000 2.353 433 I HA -0.186 3.984 4.170 0.001 0.000 0.248 433 I C 1.704 177.710 176.117 -0.186 0.000 1.119 433 I CA 0.570 61.868 61.300 -0.004 0.000 1.417 433 I CB -0.296 37.805 38.000 0.168 0.000 1.078 433 I HN 0.119 nan 8.210 nan 0.000 0.421 434 F N 2.274 122.035 119.950 -0.314 0.000 2.126 434 F HA -0.231 4.297 4.527 0.002 0.000 0.299 434 F C 2.349 177.865 175.800 -0.472 0.000 1.096 434 F CA 1.734 59.437 58.000 -0.496 0.000 1.255 434 F CB -0.230 38.585 39.000 -0.308 0.000 0.997 434 F HN -0.159 nan 8.300 nan 0.000 0.479 435 K N 0.169 120.288 120.400 -0.468 0.000 2.097 435 K HA -0.179 4.142 4.320 0.001 0.000 0.206 435 K C 2.031 178.349 176.600 -0.471 0.000 1.049 435 K CA 1.643 57.615 56.287 -0.525 0.000 0.933 435 K CB -0.138 32.101 32.500 -0.435 0.000 0.717 435 K HN 0.255 nan 8.250 nan 0.000 0.442 436 K N -0.196 119.983 120.400 -0.368 0.000 2.103 436 K HA -0.107 4.214 4.320 0.001 0.000 0.204 436 K C 1.950 178.331 176.600 -0.364 0.000 1.052 436 K CA 1.006 57.115 56.287 -0.296 0.000 0.945 436 K CB -0.154 32.236 32.500 -0.183 0.000 0.722 436 K HN 0.080 nan 8.250 nan 0.000 0.443 437 F N 1.874 121.418 119.950 -0.677 0.000 2.102 437 F HA -0.215 4.312 4.527 0.001 0.000 0.298 437 F C 1.837 177.198 175.800 -0.733 0.000 1.105 437 F CA 1.174 58.724 58.000 -0.749 0.000 1.239 437 F CB -0.574 37.674 39.000 -1.252 0.000 0.991 437 F HN -0.299 nan 8.300 nan 0.000 0.474 438 V N 0.696 119.886 119.914 -1.206 0.000 2.343 438 V HA -0.274 3.846 4.120 0.001 0.000 0.247 438 V C 2.458 177.890 176.094 -1.102 0.000 1.051 438 V CA 1.789 63.292 62.300 -1.329 0.000 1.036 438 V CB -0.952 30.207 31.823 -1.106 0.000 0.654 438 V HN 0.478 nan 8.190 nan 0.000 0.451 439 L N 0.152 120.954 121.223 -0.700 0.000 2.046 439 L HA -0.139 4.201 4.340 0.001 0.000 0.208 439 L C 2.404 179.036 176.870 -0.398 0.000 1.077 439 L CA 1.985 56.556 54.840 -0.449 0.000 0.747 439 L CB -0.715 41.169 42.059 -0.291 0.000 0.896 439 L HN 0.145 nan 8.230 nan 0.000 0.432 440 K N -1.033 119.127 120.400 -0.401 0.000 2.155 440 K HA -0.030 4.291 4.320 0.001 0.000 0.203 440 K C 2.030 178.419 176.600 -0.352 0.000 1.052 440 K CA 1.055 57.167 56.287 -0.293 0.000 0.948 440 K CB -0.449 31.935 32.500 -0.194 0.000 0.728 440 K HN 0.332 nan 8.250 nan 0.000 0.448 441 M N 0.141 119.396 119.600 -0.574 0.000 2.213 441 M HA -0.109 4.372 4.480 0.001 0.000 0.263 441 M C 1.452 177.457 176.300 -0.492 0.000 1.062 441 M CA 1.535 56.497 55.300 -0.564 0.000 1.105 441 M CB -0.946 31.136 32.600 -0.864 0.000 1.385 441 M HN 0.284 nan 8.290 nan 0.000 0.417 442 H N -0.172 118.470 119.070 -0.713 0.000 2.543 442 H HA 0.282 4.838 4.556 0.001 0.000 0.269 442 H C 0.772 175.843 175.328 -0.428 0.000 1.005 442 H CA 0.044 55.561 56.048 -0.886 0.000 1.146 442 H CB 0.124 29.374 29.762 -0.853 0.000 1.353 442 H HN 0.469 nan 8.280 nan 0.000 0.595 443 A N 1.656 124.353 122.820 -0.206 0.000 2.791 443 A HA -0.264 4.056 4.320 0.001 0.000 0.292 443 A C 0.444 177.975 177.584 -0.088 0.000 1.487 443 A CA 0.759 52.721 52.037 -0.125 0.000 0.760 443 A CB -1.958 16.991 19.000 -0.084 0.000 1.031 443 A HN 0.732 nan 8.150 nan 0.000 0.503 444 D N -2.311 118.025 120.400 -0.107 0.000 3.059 444 D HA -0.165 4.476 4.640 0.001 0.000 0.220 444 D C 0.186 176.461 176.300 -0.042 0.000 1.169 444 D CA 2.007 55.959 54.000 -0.080 0.000 0.902 444 D CB -0.539 40.222 40.800 -0.066 0.000 1.116 444 D HN 0.881 nan 8.370 nan 0.000 0.417 445 Q N 0.518 120.310 119.800 -0.014 0.000 2.226 445 Q HA 0.367 4.707 4.340 0.001 0.000 0.256 445 Q C 0.235 176.273 176.000 0.065 0.000 0.962 445 Q CA -0.479 55.341 55.803 0.028 0.000 0.887 445 Q CB 1.121 29.901 28.738 0.069 0.000 1.282 445 Q HN 0.034 nan 8.270 nan 0.000 0.449 446 D N 0.557 120.992 120.400 0.057 0.000 2.361 446 D HA -0.014 4.626 4.640 0.001 0.000 0.239 446 D C -0.196 176.195 176.300 0.152 0.000 1.200 446 D CA -0.058 53.999 54.000 0.095 0.000 0.915 446 D CB 0.219 41.056 40.800 0.062 0.000 1.170 446 D HN 0.338 nan 8.370 nan 0.000 0.444 447 Y N 0.661 121.018 120.300 0.094 0.000 2.811 447 Y HA -0.012 4.539 4.550 0.001 0.000 0.334 447 Y C -0.255 175.654 175.900 0.015 0.000 1.247 447 Y CA -0.489 57.663 58.100 0.085 0.000 1.526 447 Y CB 0.322 38.836 38.460 0.089 0.000 1.284 447 Y HN 0.257 nan 8.280 nan 0.000 0.586 448 C N 8.039 126.842 119.300 -0.830 0.000 2.291 448 C HA 0.700 5.160 4.460 0.001 0.000 0.322 448 C C 1.248 175.647 174.990 -0.985 0.000 1.205 448 C CA -0.146 58.389 59.018 -0.806 0.000 1.495 448 C CB -1.005 26.312 27.740 -0.704 0.000 2.127 448 C HN 1.094 nan 8.230 nan 0.000 0.452 449 A N 4.515 126.805 122.820 -0.883 0.000 1.969 449 A HA -0.026 4.294 4.320 0.001 0.000 0.218 449 A C 1.195 178.647 177.584 -0.220 0.000 1.169 449 A CA 1.265 53.037 52.037 -0.443 0.000 0.635 449 A CB -0.301 18.632 19.000 -0.112 0.000 0.810 449 A HN 0.819 nan 8.150 nan 0.000 0.445 450 N N -0.071 118.474 118.700 -0.258 0.000 2.500 450 N HA 0.287 5.027 4.740 0.001 0.000 0.236 450 N C -2.303 172.960 175.510 -0.412 0.000 1.022 450 N CA -2.330 50.577 53.050 -0.238 0.000 0.935 450 N CB 1.187 39.560 38.487 -0.190 0.000 1.147 450 N HN -0.082 nan 8.380 nan 0.000 0.512 451 P HA -0.174 nan 4.420 nan 0.000 0.218 451 P C 1.139 177.935 177.300 -0.841 0.000 1.146 451 P CA 1.065 63.612 63.100 -0.921 0.000 0.813 451 P CB 0.366 31.835 31.700 -0.385 0.000 0.778 452 Q N 0.200 119.742 119.800 -0.430 0.000 2.135 452 Q HA -0.211 4.129 4.340 0.001 0.000 0.204 452 Q C 1.869 177.695 176.000 -0.290 0.000 0.981 452 Q CA 1.556 57.192 55.803 -0.279 0.000 0.856 452 Q CB -0.230 28.405 28.738 -0.171 0.000 0.902 452 Q HN 0.202 nan 8.270 nan 0.000 0.425 453 K N -0.084 120.112 120.400 -0.340 0.000 2.103 453 K HA -0.185 4.135 4.320 0.001 0.000 0.207 453 K C 0.860 177.359 176.600 -0.169 0.000 1.048 453 K CA 1.537 57.684 56.287 -0.233 0.000 0.930 453 K CB -0.119 32.248 32.500 -0.222 0.000 0.716 453 K HN 0.463 nan 8.250 nan 0.000 0.444 454 Y N -0.735 119.430 120.300 -0.225 0.000 2.801 454 Y HA 0.344 4.894 4.550 0.001 0.000 0.318 454 Y C -0.360 175.539 175.900 -0.002 0.000 1.073 454 Y CA -1.021 56.974 58.100 -0.175 0.000 1.360 454 Y CB -1.050 37.199 38.460 -0.352 0.000 1.220 454 Y HN 0.053 nan 8.280 nan 0.000 0.536 455 N N 1.154 119.847 118.700 -0.011 0.000 2.727 455 N HA -0.297 4.444 4.740 0.001 0.000 0.249 455 N C -0.659 174.941 175.510 0.149 0.000 1.048 455 N CA 0.614 53.700 53.050 0.059 0.000 0.714 455 N CB -0.867 37.684 38.487 0.108 0.000 0.959 455 N HN 0.733 nan 8.380 nan 0.000 0.544 456 H N -0.902 118.052 119.070 -0.194 0.000 2.510 456 H HA 0.434 4.991 4.556 0.001 0.000 0.266 456 H C 0.317 175.587 175.328 -0.096 0.000 1.146 456 H CA 0.529 56.510 56.048 -0.111 0.000 0.993 456 H CB 0.561 30.166 29.762 -0.260 0.000 1.727 456 H HN 0.450 nan 8.280 nan 0.000 0.590 457 A N 1.008 123.814 122.820 -0.024 0.000 2.511 457 A HA 0.264 4.585 4.320 0.001 0.000 0.242 457 A C 0.035 177.633 177.584 0.023 0.000 1.069 457 A CA 0.126 52.145 52.037 -0.030 0.000 0.763 457 A CB -0.124 18.849 19.000 -0.045 0.000 1.001 457 A HN 0.436 nan 8.150 nan 0.000 0.498 458 I N 2.781 123.367 120.570 0.027 0.000 2.362 458 I HA 0.282 4.452 4.170 0.001 0.000 0.289 458 I C 0.725 176.851 176.117 0.014 0.000 0.994 458 I CA -0.347 60.978 61.300 0.042 0.000 1.158 458 I CB 1.803 39.844 38.000 0.069 0.000 1.315 458 I HN 0.812 nan 8.210 nan 0.000 0.451 459 T N 3.269 117.823 114.554 -0.001 0.000 2.927 459 T HA 0.490 4.840 4.350 0.001 0.000 0.281 459 T C -2.578 172.114 174.700 -0.013 0.000 0.998 459 T CA -2.227 59.865 62.100 -0.014 0.000 1.019 459 T CB 1.192 70.041 68.868 -0.031 0.000 1.061 459 T HN 0.175 nan 8.240 nan 0.000 0.518 460 P HA 0.064 nan 4.420 nan 0.000 0.264 460 P C -0.017 177.274 177.300 -0.015 0.000 1.183 460 P CA -0.302 62.797 63.100 -0.003 0.000 0.763 460 P CB 0.253 31.951 31.700 -0.003 0.000 0.807 461 L N 4.137 125.365 121.223 0.009 0.000 2.513 461 L HA 0.011 4.352 4.340 0.001 0.000 0.272 461 L C 0.664 177.533 176.870 -0.002 0.000 1.187 461 L CA 0.353 55.198 54.840 0.009 0.000 0.895 461 L CB 0.220 42.319 42.059 0.066 0.000 1.147 461 L HN 0.307 nan 8.230 nan 0.000 0.483 462 K N 6.312 126.680 120.400 -0.053 0.000 2.095 462 K HA 0.518 4.839 4.320 0.001 0.000 0.252 462 K C -2.287 174.335 176.600 0.035 0.000 0.977 462 K CA -1.984 54.273 56.287 -0.050 0.000 0.900 462 K CB 0.670 33.076 32.500 -0.158 0.000 1.060 462 K HN 0.402 nan 8.250 nan 0.000 0.449 463 P HA 0.035 nan 4.420 nan 0.000 0.269 463 P C -0.358 177.036 177.300 0.157 0.000 1.215 463 P CA -0.072 63.083 63.100 0.092 0.000 0.780 463 P CB 0.484 32.219 31.700 0.059 0.000 0.898 464 S N 0.398 116.183 115.700 0.142 0.000 2.579 464 S HA 0.338 4.809 4.470 0.001 0.000 0.275 464 S C 0.744 175.348 174.600 0.007 0.000 1.345 464 S CA -0.365 57.881 58.200 0.076 0.000 1.031 464 S CB 0.241 63.448 63.200 0.012 0.000 0.892 464 S HN 0.664 nan 8.310 nan 0.000 0.529 465 A N 3.412 126.173 122.820 -0.099 0.000 2.327 465 A HA 0.500 4.821 4.320 0.001 0.000 0.255 465 A C -2.301 175.219 177.584 -0.106 0.000 1.099 465 A CA -1.268 50.721 52.037 -0.080 0.000 0.801 465 A CB -0.863 18.058 19.000 -0.131 0.000 1.062 465 A HN 0.541 nan 8.150 nan 0.000 0.496 466 P HA 0.023 nan 4.420 nan 0.000 0.267 466 P C -0.246 177.005 177.300 -0.081 0.000 1.201 466 P CA -0.109 62.958 63.100 -0.055 0.000 0.775 466 P CB 0.371 32.051 31.700 -0.033 0.000 0.854 467 K N 2.382 122.748 120.400 -0.056 0.000 2.489 467 K HA 0.112 4.433 4.320 0.001 0.000 0.278 467 K C -0.008 176.565 176.600 -0.045 0.000 1.000 467 K CA 0.359 56.615 56.287 -0.051 0.000 1.012 467 K CB -0.017 32.473 32.500 -0.017 0.000 0.903 467 K HN 0.415 nan 8.250 nan 0.000 0.485 468 I N 7.034 127.575 120.570 -0.048 0.000 2.312 468 I HA 0.167 4.338 4.170 0.001 0.000 0.290 468 I C -1.689 174.420 176.117 -0.013 0.000 1.008 468 I CA -2.169 59.110 61.300 -0.034 0.000 1.226 468 I CB 1.542 39.515 38.000 -0.045 0.000 1.371 468 I HN 0.401 nan 8.210 nan 0.000 0.468 469 P HA -0.005 nan 4.420 nan 0.000 0.267 469 P C 0.871 178.176 177.300 0.009 0.000 1.200 469 P CA -0.195 62.909 63.100 0.006 0.000 0.772 469 P CB 1.383 33.089 31.700 0.009 0.000 0.855 470 I N 2.509 123.089 120.570 0.016 0.000 2.248 470 I HA -0.296 3.874 4.170 0.001 0.000 0.248 470 I C 2.145 178.272 176.117 0.017 0.000 1.107 470 I CA 1.759 63.069 61.300 0.017 0.000 1.373 470 I CB -0.619 37.396 38.000 0.025 0.000 1.055 470 I HN 0.449 nan 8.210 nan 0.000 0.418 471 E N -0.182 120.030 120.200 0.020 0.000 2.150 471 E HA -0.151 4.199 4.350 0.001 0.000 0.193 471 E C 2.130 178.737 176.600 0.011 0.000 0.985 471 E CA 1.650 58.062 56.400 0.020 0.000 0.814 471 E CB -0.994 28.720 29.700 0.024 0.000 0.752 471 E HN 0.430 nan 8.360 nan 0.000 0.466 472 V N 1.032 120.950 119.914 0.007 0.000 2.488 472 V HA -0.164 3.957 4.120 0.001 0.000 0.246 472 V C 2.390 178.482 176.094 -0.003 0.000 1.046 472 V CA 0.841 63.142 62.300 0.001 0.000 1.053 472 V CB -0.381 31.440 31.823 -0.003 0.000 0.679 472 V HN 0.119 nan 8.190 nan 0.000 0.458 473 L N -0.335 120.887 121.223 -0.002 0.000 2.017 473 L HA -0.095 4.245 4.340 0.001 0.000 0.208 473 L C 2.156 179.023 176.870 -0.007 0.000 1.073 473 L CA 1.847 56.684 54.840 -0.004 0.000 0.745 473 L CB -0.834 41.225 42.059 -0.000 0.000 0.894 473 L HN 0.238 nan 8.230 nan 0.000 0.432 474 L N -1.100 120.120 121.223 -0.004 0.000 2.456 474 L HA -0.163 4.177 4.340 0.001 0.000 0.224 474 L C 2.148 179.008 176.870 -0.017 0.000 1.148 474 L CA 0.507 55.340 54.840 -0.011 0.000 0.825 474 L CB -0.447 41.612 42.059 0.000 0.000 0.937 474 L HN 0.377 nan 8.230 nan 0.000 0.450 475 E N 0.497 120.691 120.200 -0.010 0.000 2.268 475 E HA -0.138 4.212 4.350 0.001 0.000 0.195 475 E C 2.086 178.676 176.600 -0.017 0.000 0.995 475 E CA 0.812 57.206 56.400 -0.011 0.000 0.836 475 E CB 0.022 29.720 29.700 -0.005 0.000 0.763 475 E HN 0.479 nan 8.360 nan 0.000 0.491 476 A N 0.929 123.739 122.820 -0.017 0.000 2.239 476 A HA -0.078 4.242 4.320 0.001 0.000 0.209 476 A C 2.110 179.674 177.584 -0.034 0.000 1.171 476 A CA 1.221 53.247 52.037 -0.018 0.000 0.768 476 A CB -0.638 18.355 19.000 -0.012 0.000 0.790 476 A HN 0.309 nan 8.150 nan 0.000 0.478 477 T N -2.353 112.172 114.554 -0.049 0.000 3.118 477 T HA 0.051 4.402 4.350 0.001 0.000 0.260 477 T C 0.816 175.472 174.700 -0.073 0.000 1.139 477 T CA 0.340 62.391 62.100 -0.081 0.000 1.085 477 T CB -0.401 68.397 68.868 -0.116 0.000 0.934 477 T HN 0.431 nan 8.240 nan 0.000 0.518 478 K N 2.988 123.359 120.400 -0.048 0.000 2.436 478 K HA 0.168 4.488 4.320 0.001 0.000 0.282 478 K C -2.658 173.920 176.600 -0.037 0.000 1.044 478 K CA -1.693 54.570 56.287 -0.040 0.000 1.028 478 K CB 0.212 32.697 32.500 -0.026 0.000 0.919 478 K HN 0.105 nan 8.250 nan 0.000 0.474 479 P HA 0.005 nan 4.420 nan 0.000 0.268 479 P C -1.117 176.167 177.300 -0.026 0.000 1.204 479 P CA -0.017 63.065 63.100 -0.031 0.000 0.768 479 P CB 0.938 32.621 31.700 -0.029 0.000 0.842 480 T N 0.427 114.964 114.554 -0.027 0.000 2.907 480 T HA 0.582 4.933 4.350 0.001 0.000 0.292 480 T C -0.221 174.451 174.700 -0.048 0.000 1.043 480 T CA -1.035 61.039 62.100 -0.042 0.000 1.003 480 T CB 0.735 69.569 68.868 -0.056 0.000 1.084 480 T HN 0.057 nan 8.240 nan 0.000 0.483 481 L N 3.103 124.287 121.223 -0.065 0.000 2.380 481 L HA 0.395 4.735 4.340 0.001 0.000 0.273 481 L C -1.458 175.351 176.870 -0.103 0.000 1.138 481 L CA -1.818 52.988 54.840 -0.056 0.000 0.832 481 L CB 0.398 42.430 42.059 -0.045 0.000 1.124 481 L HN 0.574 nan 8.230 nan 0.000 0.454 482 P HA 0.107 nan 4.420 nan 0.000 0.272 482 P C -0.686 176.648 177.300 0.058 0.000 1.240 482 P CA -0.329 62.780 63.100 0.015 0.000 0.791 482 P CB 0.518 32.253 31.700 0.058 0.000 0.978 483 F N 0.563 120.714 119.950 0.334 0.000 2.450 483 F HA 0.224 4.751 4.527 0.001 0.000 0.339 483 F C -1.409 174.631 175.800 0.400 0.000 1.146 483 F CA -1.500 56.697 58.000 0.329 0.000 1.267 483 F CB -0.930 38.284 39.000 0.356 0.000 1.178 483 F HN 0.172 nan 8.300 nan 0.000 0.585 484 P HA -0.047 nan 4.420 nan 0.000 0.267 484 P C -0.840 176.711 177.300 0.418 0.000 1.205 484 P CA -0.005 63.307 63.100 0.353 0.000 0.765 484 P CB 0.398 32.225 31.700 0.212 0.000 0.828 485 W N 3.728 125.102 121.300 0.123 0.000 2.606 485 W HA 0.314 4.974 4.660 0.001 0.000 0.332 485 W C -0.608 175.956 176.519 0.075 0.000 1.052 485 W CA -0.729 56.681 57.345 0.109 0.000 1.223 485 W CB 1.778 31.305 29.460 0.111 0.000 1.383 485 W HN 0.178 nan 8.180 nan 0.000 0.524 486 L N 5.881 127.199 121.223 0.158 0.000 2.436 486 L HA 0.173 4.513 4.340 0.001 0.000 0.265 486 L C -0.843 176.136 176.870 0.181 0.000 1.168 486 L CA -1.652 53.256 54.840 0.113 0.000 0.815 486 L CB 0.337 42.411 42.059 0.024 0.000 1.109 486 L HN 0.243 nan 8.230 nan 0.000 0.462 487 P HA -0.075 nan 4.420 nan 0.000 0.223 487 P C -0.606 176.761 177.300 0.112 0.000 1.151 487 P CA 0.784 63.958 63.100 0.123 0.000 0.787 487 P CB 0.355 32.105 31.700 0.084 0.000 0.788 488 E N -2.431 117.824 120.200 0.092 0.000 2.390 488 E HA 0.347 4.697 4.350 0.001 0.000 0.280 488 E C -1.127 175.506 176.600 0.056 0.000 0.992 488 E CA -0.910 55.536 56.400 0.076 0.000 0.790 488 E CB 0.833 30.566 29.700 0.055 0.000 1.248 488 E HN -0.339 nan 8.360 nan 0.000 0.447 489 T N 0.179 114.763 114.554 0.051 0.000 2.898 489 T HA 0.043 4.394 4.350 0.001 0.000 0.301 489 T C 0.600 175.306 174.700 0.010 0.000 1.049 489 T CA 0.367 62.482 62.100 0.025 0.000 1.095 489 T CB 0.471 69.359 68.868 0.033 0.000 0.976 489 T HN 0.622 nan 8.240 nan 0.000 0.539 490 D N 2.732 123.126 120.400 -0.010 0.000 2.339 490 D HA 0.012 4.652 4.640 0.001 0.000 0.217 490 D C 0.465 176.752 176.300 -0.022 0.000 1.050 490 D CA 0.243 54.233 54.000 -0.016 0.000 0.856 490 D CB 0.119 40.903 40.800 -0.026 0.000 0.922 490 D HN 0.332 nan 8.370 nan 0.000 0.518 491 M N 1.263 120.849 119.600 -0.022 0.000 3.003 491 M HA 0.258 4.739 4.480 0.001 0.000 0.221 491 M C -0.548 175.742 176.300 -0.018 0.000 1.126 491 M CA -0.357 54.923 55.300 -0.034 0.000 0.778 491 M CB 0.785 33.350 32.600 -0.058 0.000 1.380 491 M HN -0.187 nan 8.290 nan 0.000 0.508 492 K N -0.221 120.177 120.400 -0.004 0.000 2.258 492 K HA 0.290 4.611 4.320 0.001 0.000 0.264 492 K C 1.139 177.741 176.600 0.004 0.000 1.007 492 K CA -0.407 55.888 56.287 0.014 0.000 0.941 492 K CB 1.834 34.345 32.500 0.018 0.000 0.966 492 K HN 0.056 nan 8.250 nan 0.000 0.480 493 V N 1.428 121.359 119.914 0.027 0.000 2.725 493 V HA -0.140 3.980 4.120 0.001 0.000 0.247 493 V C 0.320 176.421 176.094 0.012 0.000 1.058 493 V CA 1.398 63.705 62.300 0.011 0.000 1.080 493 V CB -0.700 31.154 31.823 0.052 0.000 0.713 493 V HN 0.958 nan 8.190 nan 0.000 0.465 494 D N -1.527 118.890 120.400 0.028 0.000 5.111 494 D HA -0.029 4.611 4.640 0.001 0.000 0.143 494 D C 0.346 176.667 176.300 0.035 0.000 0.600 494 D CA 1.265 55.279 54.000 0.023 0.000 1.173 494 D CB -1.433 39.374 40.800 0.011 0.000 0.836 494 D HN 0.651 nan 8.370 nan 0.000 0.572 495 G N 0.000 108.823 108.800 0.038 0.000 5.446 495 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 495 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 495 G CA 0.000 45.126 45.100 0.044 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925