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 3i69_1_H DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN GRGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMIIMLPF CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPPDEI YVRTVYNIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.063 52.037 0.043 0.000 0.836 2 A CB 0.000 19.025 19.000 0.041 0.000 0.831 3 E N 0.689 120.921 120.200 0.054 0.000 2.304 3 E HA 0.331 4.680 4.350 -0.001 0.000 0.277 3 E C -1.526 175.115 176.600 0.069 0.000 0.898 3 E CA -0.791 55.640 56.400 0.052 0.000 0.764 3 E CB 2.098 31.825 29.700 0.046 0.000 1.216 3 E HN 0.352 nan 8.360 nan 0.000 0.419 4 K N 2.626 123.064 120.400 0.063 0.000 2.543 4 K HA -0.019 4.300 4.320 -0.001 0.000 0.279 4 K C -2.359 174.302 176.600 0.102 0.000 1.001 4 K CA -0.586 55.750 56.287 0.081 0.000 1.088 4 K CB -0.185 32.350 32.500 0.057 0.000 0.863 4 K HN 0.099 nan 8.250 nan 0.000 0.488 5 P HA -0.054 nan 4.420 nan 0.000 0.264 5 P C -0.963 176.412 177.300 0.124 0.000 1.183 5 P CA 0.348 63.527 63.100 0.132 0.000 0.763 5 P CB 0.487 32.273 31.700 0.142 0.000 0.807 6 K N 3.289 123.745 120.400 0.094 0.000 2.339 6 K HA 0.409 4.728 4.320 -0.001 0.000 0.264 6 K C -1.288 175.334 176.600 0.037 0.000 0.986 6 K CA -0.630 55.682 56.287 0.042 0.000 0.866 6 K CB 0.382 32.911 32.500 0.048 0.000 1.103 6 K HN 0.220 nan 8.250 nan 0.000 0.441 7 L N 5.235 126.432 121.223 -0.043 0.000 2.280 7 L HA 0.288 4.627 4.340 -0.001 0.000 0.287 7 L C -0.360 176.440 176.870 -0.117 0.000 1.023 7 L CA -0.261 54.568 54.840 -0.019 0.000 0.819 7 L CB 1.142 43.180 42.059 -0.036 0.000 1.212 7 L HN 0.579 nan 8.230 nan 0.000 0.420 8 H N 4.310 123.393 119.070 0.022 0.000 2.597 8 H HA 0.364 4.920 4.556 -0.001 0.000 0.303 8 H C -1.151 174.235 175.328 0.096 0.000 1.057 8 H CA -0.206 55.858 56.048 0.027 0.000 1.261 8 H CB 1.378 31.156 29.762 0.028 0.000 1.397 8 H HN 0.478 nan 8.280 nan 0.000 0.461 9 Y N 2.243 122.541 120.300 -0.003 0.000 2.829 9 Y HA 0.259 4.809 4.550 -0.001 0.000 0.322 9 Y C -1.020 174.856 175.900 -0.040 0.000 1.357 9 Y CA -1.768 56.255 58.100 -0.127 0.000 1.081 9 Y CB 0.966 39.444 38.460 0.030 0.000 1.339 9 Y HN 0.303 nan 8.280 nan 0.000 0.469 10 F N 0.714 120.519 119.950 -0.242 0.000 2.399 10 F HA 0.204 4.731 4.527 -0.001 0.000 0.313 10 F C 0.956 176.921 175.800 0.275 0.000 1.202 10 F CA -0.518 57.486 58.000 0.008 0.000 1.192 10 F CB 0.130 39.064 39.000 -0.110 0.000 1.256 10 F HN 0.369 nan 8.300 nan 0.000 0.558 11 N N 0.608 119.514 118.700 0.342 0.000 3.178 11 N HA 0.361 5.101 4.740 -0.001 0.000 0.300 11 N C -0.357 175.197 175.510 0.073 0.000 1.242 11 N CA 0.110 53.110 53.050 -0.084 0.000 1.192 11 N CB -0.496 37.723 38.487 -0.447 0.000 1.463 11 N HN 0.825 nan 8.380 nan 0.000 0.539 12 G N 0.311 109.217 108.800 0.176 0.000 2.561 12 G HA2 0.216 4.175 3.960 -0.001 0.000 0.310 12 G HA3 0.216 4.175 3.960 -0.001 0.000 0.310 12 G C 0.327 175.272 174.900 0.075 0.000 1.292 12 G CA -0.583 44.389 45.100 -0.213 0.000 0.811 12 G HN 0.266 nan 8.290 nan 0.000 0.482 13 R N -0.436 120.009 120.500 -0.090 0.000 2.054 13 R HA 0.239 4.578 4.340 -0.001 0.000 0.223 13 R C 2.316 178.783 176.300 0.278 0.000 1.176 13 R CA 1.307 57.466 56.100 0.099 0.000 0.934 13 R CB -1.027 29.251 30.300 -0.036 0.000 0.828 13 R HN 1.028 nan 8.270 nan 0.000 0.441 14 G N 1.171 110.152 108.800 0.302 0.000 2.651 14 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.387 14 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.387 14 G C 0.630 175.641 174.900 0.184 0.000 1.291 14 G CA 1.193 46.553 45.100 0.433 0.000 0.958 14 G HN 0.431 nan 8.290 nan 0.000 0.549 15 R N -0.591 119.920 120.500 0.018 0.000 2.310 15 R HA 0.280 4.619 4.340 -0.001 0.000 0.202 15 R C 2.239 178.296 176.300 -0.406 0.000 0.933 15 R CA 0.825 56.810 56.100 -0.191 0.000 1.054 15 R CB 0.019 30.263 30.300 -0.093 0.000 0.985 15 R HN 0.413 nan 8.270 nan 0.000 0.489 16 M N 0.121 119.360 119.600 -0.602 0.000 2.516 16 M HA 0.077 4.556 4.480 -0.001 0.000 0.259 16 M C 1.630 177.881 176.300 -0.081 0.000 1.146 16 M CA 1.257 56.320 55.300 -0.394 0.000 1.122 16 M CB 0.496 32.832 32.600 -0.439 0.000 1.341 16 M HN -0.194 nan 8.290 nan 0.000 0.478 17 E N -0.142 120.089 120.200 0.051 0.000 2.153 17 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 17 E C 1.863 178.638 176.600 0.291 0.000 0.988 17 E CA 1.735 58.287 56.400 0.253 0.000 0.811 17 E CB -0.165 29.748 29.700 0.354 0.000 0.746 17 E HN 0.638 nan 8.360 nan 0.000 0.466 18 S N -1.507 114.270 115.700 0.128 0.000 2.399 18 S HA -0.149 4.321 4.470 -0.001 0.000 0.231 18 S C 2.061 176.709 174.600 0.080 0.000 1.022 18 S CA 1.537 59.777 58.200 0.067 0.000 0.983 18 S CB -0.635 62.502 63.200 -0.103 0.000 0.803 18 S HN 0.207 nan 8.310 nan 0.000 0.480 19 T N 2.011 116.562 114.554 -0.004 0.000 2.896 19 T HA 0.102 4.451 4.350 -0.001 0.000 0.263 19 T C 1.978 176.561 174.700 -0.195 0.000 1.050 19 T CA 0.920 62.972 62.100 -0.080 0.000 1.140 19 T CB -0.155 68.642 68.868 -0.118 0.000 0.877 19 T HN 0.472 nan 8.240 nan 0.000 0.457 20 R N -0.249 120.151 120.500 -0.167 0.000 2.075 20 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 20 R C 2.234 178.246 176.300 -0.480 0.000 1.126 20 R CA 1.272 57.184 56.100 -0.314 0.000 0.963 20 R CB -0.344 30.011 30.300 0.092 0.000 0.858 20 R HN 0.384 nan 8.270 nan 0.000 0.435 21 W N 1.046 122.058 121.300 -0.479 0.000 2.317 21 W HA -0.206 4.453 4.660 -0.001 0.000 0.318 21 W C 2.123 178.339 176.519 -0.505 0.000 1.227 21 W CA 1.007 57.951 57.345 -0.669 0.000 1.269 21 W CB -0.601 28.744 29.460 -0.191 0.000 1.155 21 W HN 0.067 nan 8.180 nan 0.000 0.484 22 L N -0.220 120.980 121.223 -0.038 0.000 2.027 22 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 22 L C 2.202 178.965 176.870 -0.179 0.000 1.074 22 L CA 1.786 56.577 54.840 -0.083 0.000 0.745 22 L CB -1.133 40.922 42.059 -0.007 0.000 0.898 22 L HN -0.016 nan 8.230 nan 0.000 0.433 23 L N -0.842 120.242 121.223 -0.232 0.000 1.989 23 L HA -0.234 4.106 4.340 -0.001 0.000 0.211 23 L C 2.660 179.415 176.870 -0.192 0.000 1.071 23 L CA 1.411 56.109 54.840 -0.237 0.000 0.749 23 L CB -0.855 41.016 42.059 -0.314 0.000 0.890 23 L HN 0.384 nan 8.230 nan 0.000 0.431 24 A N -0.177 122.506 122.820 -0.228 0.000 1.883 24 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 24 A C 2.507 179.965 177.584 -0.210 0.000 1.186 24 A CA 1.885 53.798 52.037 -0.207 0.000 0.624 24 A CB -0.841 17.865 19.000 -0.490 0.000 0.822 24 A HN 0.446 nan 8.150 nan 0.000 0.444 25 A N -0.193 122.480 122.820 -0.245 0.000 1.908 25 A HA 0.117 4.436 4.320 -0.001 0.000 0.218 25 A C 2.300 179.799 177.584 -0.142 0.000 1.181 25 A CA 2.079 54.031 52.037 -0.141 0.000 0.627 25 A CB -0.930 18.017 19.000 -0.089 0.000 0.818 25 A HN 1.224 nan 8.150 nan 0.000 0.445 26 A N -1.255 121.446 122.820 -0.198 0.000 2.252 26 A HA 0.408 4.728 4.320 -0.001 0.000 0.207 26 A C 1.667 179.084 177.584 -0.278 0.000 1.194 26 A CA 1.060 52.939 52.037 -0.264 0.000 0.809 26 A CB -1.361 17.377 19.000 -0.436 0.000 0.814 26 A HN 1.946 nan 8.150 nan 0.000 0.482 27 G N -0.719 107.971 108.800 -0.184 0.000 2.341 27 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.292 27 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.292 27 G C 0.018 174.833 174.900 -0.142 0.000 1.021 27 G CA 0.434 45.458 45.100 -0.127 0.000 0.905 27 G HN 0.837 nan 8.290 nan 0.000 0.508 28 V N 0.003 119.814 119.914 -0.170 0.000 2.370 28 V HA 0.353 4.473 4.120 -0.001 0.000 0.279 28 V C 0.758 176.888 176.094 0.060 0.000 1.029 28 V CA -0.847 61.386 62.300 -0.113 0.000 0.870 28 V CB 1.726 33.410 31.823 -0.232 0.000 0.984 28 V HN 0.451 nan 8.190 nan 0.000 0.451 29 E N 3.768 123.987 120.200 0.032 0.000 2.373 29 E HA 0.449 4.799 4.350 -0.001 0.000 0.267 29 E C -1.047 175.616 176.600 0.105 0.000 1.032 29 E CA -0.098 56.297 56.400 -0.007 0.000 0.889 29 E CB 0.858 30.526 29.700 -0.053 0.000 0.984 29 E HN 0.598 nan 8.360 nan 0.000 0.425 30 F N -0.013 119.923 119.950 -0.024 0.000 2.613 30 F HA 0.545 5.071 4.527 -0.001 0.000 0.314 30 F C -0.337 175.442 175.800 -0.035 0.000 1.075 30 F CA -1.124 56.863 58.000 -0.022 0.000 0.945 30 F CB 0.982 39.969 39.000 -0.021 0.000 1.310 30 F HN 0.221 nan 8.300 nan 0.000 0.467 31 E N 0.432 120.711 120.200 0.130 0.000 2.254 31 E HA 0.478 4.827 4.350 -0.001 0.000 0.261 31 E C -1.268 175.361 176.600 0.048 0.000 1.051 31 E CA -1.016 55.388 56.400 0.007 0.000 0.902 31 E CB 1.695 31.374 29.700 -0.034 0.000 1.168 31 E HN 0.670 nan 8.360 nan 0.000 0.423 32 E N 1.308 121.420 120.200 -0.147 0.000 2.263 32 E HA 0.194 4.543 4.350 -0.001 0.000 0.268 32 E C -1.223 175.027 176.600 -0.583 0.000 0.884 32 E CA -0.576 55.603 56.400 -0.370 0.000 0.766 32 E CB 2.081 31.460 29.700 -0.534 0.000 1.196 32 E HN 0.121 nan 8.360 nan 0.000 0.416 33 K N 3.943 124.005 120.400 -0.564 0.000 2.334 33 K HA 0.293 4.612 4.320 -0.001 0.000 0.265 33 K C -1.161 175.255 176.600 -0.307 0.000 1.039 33 K CA -0.407 55.623 56.287 -0.430 0.000 0.920 33 K CB 0.280 32.546 32.500 -0.391 0.000 1.160 33 K HN 0.200 nan 8.250 nan 0.000 0.451 34 F N 3.764 123.721 119.950 0.013 0.000 2.410 34 F HA 0.270 4.796 4.527 -0.000 0.000 0.334 34 F C 0.677 176.508 175.800 0.051 0.000 1.134 34 F CA -0.513 57.519 58.000 0.053 0.000 1.227 34 F CB 0.538 39.587 39.000 0.081 0.000 1.194 34 F HN 0.320 nan 8.300 nan 0.000 0.571 35 I N 3.879 124.613 120.570 0.273 0.000 2.307 35 I HA 0.175 4.345 4.170 -0.001 0.000 0.287 35 I C 0.790 177.037 176.117 0.217 0.000 1.054 35 I CA -0.301 61.106 61.300 0.178 0.000 1.218 35 I CB 0.790 38.833 38.000 0.073 0.000 1.398 35 I HN 0.579 nan 8.210 nan 0.000 0.475 36 K N 3.131 123.620 120.400 0.148 0.000 2.166 36 K HA 0.121 4.440 4.320 -0.001 0.000 0.201 36 K C 0.823 177.454 176.600 0.053 0.000 1.052 36 K CA 0.521 56.868 56.287 0.100 0.000 0.969 36 K CB 0.191 32.737 32.500 0.077 0.000 0.761 36 K HN 0.628 nan 8.250 nan 0.000 0.459 37 S N -1.237 114.486 115.700 0.038 0.000 2.667 37 S HA 0.605 5.074 4.470 -0.001 0.000 0.292 37 S C 0.805 175.388 174.600 -0.029 0.000 1.126 37 S CA -0.324 57.874 58.200 -0.004 0.000 0.881 37 S CB 2.046 65.245 63.200 -0.002 0.000 1.132 37 S HN 0.055 nan 8.310 nan 0.000 0.492 38 A N 0.793 123.574 122.820 -0.064 0.000 1.972 38 A HA 0.021 4.340 4.320 -0.001 0.000 0.219 38 A C 1.841 179.394 177.584 -0.052 0.000 1.169 38 A CA 1.774 53.756 52.037 -0.092 0.000 0.635 38 A CB -1.184 17.758 19.000 -0.097 0.000 0.810 38 A HN 0.889 nan 8.150 nan 0.000 0.446 39 E N 0.606 120.786 120.200 -0.032 0.000 2.058 39 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 39 E C 1.597 178.185 176.600 -0.020 0.000 0.997 39 E CA 1.462 57.849 56.400 -0.022 0.000 0.801 39 E CB -0.235 29.456 29.700 -0.015 0.000 0.746 39 E HN 0.536 nan 8.360 nan 0.000 0.450 40 D N -0.170 120.225 120.400 -0.010 0.000 2.133 40 D HA -0.175 4.465 4.640 -0.001 0.000 0.195 40 D C 1.890 178.184 176.300 -0.009 0.000 0.997 40 D CA 0.810 54.810 54.000 -0.001 0.000 0.840 40 D CB -0.184 40.634 40.800 0.030 0.000 0.947 40 D HN 0.097 nan 8.370 nan 0.000 0.452 41 L N 1.239 122.457 121.223 -0.009 0.000 2.044 41 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 41 L C 1.486 178.355 176.870 -0.003 0.000 1.075 41 L CA 1.765 56.605 54.840 -0.001 0.000 0.747 41 L CB -0.621 41.428 42.059 -0.017 0.000 0.903 41 L HN -0.165 nan 8.230 nan 0.000 0.435 42 D N -0.246 120.147 120.400 -0.013 0.000 2.149 42 D HA -0.235 4.404 4.640 -0.001 0.000 0.198 42 D C 2.062 178.350 176.300 -0.021 0.000 0.990 42 D CA 1.326 55.321 54.000 -0.007 0.000 0.839 42 D CB 0.064 40.858 40.800 -0.010 0.000 0.948 42 D HN 0.262 nan 8.370 nan 0.000 0.460 43 K N 1.109 121.485 120.400 -0.039 0.000 1.991 43 K HA -0.106 4.214 4.320 -0.001 0.000 0.212 43 K C 2.258 178.789 176.600 -0.115 0.000 1.049 43 K CA 0.916 57.160 56.287 -0.072 0.000 0.932 43 K CB -0.687 31.765 32.500 -0.081 0.000 0.717 43 K HN 0.065 nan 8.250 nan 0.000 0.441 44 L N 0.418 121.565 121.223 -0.125 0.000 2.013 44 L HA -0.258 4.082 4.340 -0.001 0.000 0.212 44 L C 2.686 179.525 176.870 -0.052 0.000 1.073 44 L CA 1.778 56.520 54.840 -0.162 0.000 0.753 44 L CB -0.376 41.620 42.059 -0.106 0.000 0.890 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 R N -0.173 120.321 120.500 -0.009 0.000 2.088 45 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 45 R C 2.022 178.336 176.300 0.023 0.000 1.136 45 R CA 1.783 57.898 56.100 0.025 0.000 0.926 45 R CB -0.480 29.841 30.300 0.036 0.000 0.837 45 R HN 0.417 nan 8.270 nan 0.000 0.429 46 N N 0.851 119.555 118.700 0.006 0.000 2.453 46 N HA -0.116 4.623 4.740 -0.001 0.000 0.183 46 N C 0.562 176.084 175.510 0.020 0.000 1.041 46 N CA 0.947 54.003 53.050 0.010 0.000 0.900 46 N CB -0.127 38.360 38.487 0.001 0.000 0.961 46 N HN 0.241 nan 8.380 nan 0.000 0.443 47 D N 0.004 120.413 120.400 0.015 0.000 2.349 47 D HA 0.064 4.704 4.640 -0.001 0.000 0.224 47 D C 1.179 177.624 176.300 0.243 0.000 1.029 47 D CA 0.352 54.404 54.000 0.086 0.000 0.879 47 D CB -0.023 40.721 40.800 -0.094 0.000 0.906 47 D HN 0.318 nan 8.370 nan 0.000 0.528 48 G N 0.702 109.595 108.800 0.156 0.000 2.147 48 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.244 48 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.244 48 G C 0.652 175.622 174.900 0.117 0.000 1.005 48 G CA 0.178 45.340 45.100 0.105 0.000 0.713 48 G HN 0.310 nan 8.290 nan 0.000 0.515 49 Y N -0.399 119.854 120.300 -0.079 0.000 2.475 49 Y HA 0.380 4.930 4.550 -0.001 0.000 0.289 49 Y C 1.789 177.620 175.900 -0.115 0.000 1.121 49 Y CA 0.487 58.521 58.100 -0.110 0.000 1.257 49 Y CB 0.379 38.748 38.460 -0.152 0.000 1.026 49 Y HN 0.318 nan 8.280 nan 0.000 0.555 50 L N 0.122 121.378 121.223 0.055 0.000 2.298 50 L HA 0.249 4.588 4.340 -0.001 0.000 0.284 50 L C 1.203 178.042 176.870 -0.053 0.000 1.013 50 L CA -0.251 54.595 54.840 0.009 0.000 0.824 50 L CB 1.616 43.703 42.059 0.048 0.000 1.221 50 L HN 0.104 nan 8.230 nan 0.000 0.418 51 M N 2.481 121.993 119.600 -0.148 0.000 2.159 51 M HA -0.090 4.390 4.480 -0.001 0.000 0.263 51 M C 0.470 176.467 176.300 -0.506 0.000 1.063 51 M CA 2.249 57.318 55.300 -0.385 0.000 1.110 51 M CB 0.203 32.441 32.600 -0.604 0.000 1.374 51 M HN 0.499 nan 8.290 nan 0.000 0.411 52 F N 0.615 120.574 119.950 0.015 0.000 2.668 52 F HA 0.249 4.775 4.527 -0.001 0.000 0.301 52 F C 0.433 176.253 175.800 0.033 0.000 1.106 52 F CA -0.389 57.623 58.000 0.019 0.000 1.289 52 F CB 0.272 39.281 39.000 0.013 0.000 1.006 52 F HN 0.211 nan 8.300 nan 0.000 0.535 53 Q N -0.823 119.057 119.800 0.133 0.000 2.460 53 Q HA -0.244 4.095 4.340 -0.001 0.000 0.248 53 Q C -0.400 175.692 176.000 0.152 0.000 0.847 53 Q CA 0.806 56.682 55.803 0.121 0.000 1.214 53 Q CB -2.282 26.527 28.738 0.118 0.000 1.523 53 Q HN 0.538 nan 8.270 nan 0.000 0.602 54 Q N -0.240 119.659 119.800 0.165 0.000 2.399 54 Q HA 0.771 5.110 4.340 -0.001 0.000 0.276 54 Q C 0.036 176.126 176.000 0.150 0.000 1.098 54 Q CA -0.667 55.239 55.803 0.171 0.000 0.827 54 Q CB 2.617 31.444 28.738 0.149 0.000 1.386 54 Q HN 0.140 nan 8.270 nan 0.000 0.443 55 V N -2.089 117.925 119.914 0.167 0.000 2.881 55 V HA 0.698 4.818 4.120 -0.001 0.000 0.316 55 V C -2.572 173.645 176.094 0.205 0.000 1.070 55 V CA -2.573 59.820 62.300 0.154 0.000 0.976 55 V CB 0.859 32.742 31.823 0.100 0.000 1.038 55 V HN 0.586 nan 8.190 nan 0.000 0.446 56 P HA 0.349 nan 4.420 nan 0.000 0.271 56 P C -0.629 176.720 177.300 0.082 0.000 1.218 56 P CA -0.185 62.970 63.100 0.091 0.000 0.780 56 P CB 0.401 32.053 31.700 -0.080 0.000 0.901 57 M N 2.303 121.961 119.600 0.098 0.000 2.501 57 M HA 0.456 4.936 4.480 -0.001 0.000 0.293 57 M C -1.998 174.377 176.300 0.124 0.000 1.192 57 M CA -0.937 54.407 55.300 0.073 0.000 0.886 57 M CB 2.424 35.036 32.600 0.020 0.000 1.710 57 M HN 0.017 nan 8.290 nan 0.000 0.457 58 V N 3.233 123.200 119.914 0.089 0.000 2.525 58 V HA 0.357 4.477 4.120 -0.001 0.000 0.299 58 V C -0.726 175.420 176.094 0.087 0.000 1.034 58 V CA -0.765 61.601 62.300 0.109 0.000 0.863 58 V CB 2.029 33.882 31.823 0.050 0.000 0.999 58 V HN 0.825 nan 8.190 nan 0.000 0.423 59 E N 4.988 125.273 120.200 0.141 0.000 2.129 59 E HA 0.570 4.920 4.350 -0.001 0.000 0.283 59 E C -0.626 176.014 176.600 0.066 0.000 1.080 59 E CA 0.013 56.465 56.400 0.085 0.000 0.867 59 E CB 1.722 31.506 29.700 0.140 0.000 1.056 59 E HN 0.598 nan 8.360 nan 0.000 0.404 60 I N 1.974 122.558 120.570 0.023 0.000 2.692 60 I HA 0.124 4.293 4.170 -0.001 0.000 0.293 60 I C -1.131 174.992 176.117 0.010 0.000 1.200 60 I CA -0.665 60.666 61.300 0.052 0.000 1.036 60 I CB 1.733 39.798 38.000 0.108 0.000 1.258 60 I HN 0.350 nan 8.210 nan 0.000 0.421 61 D N 5.812 126.249 120.400 0.062 0.000 2.706 61 D HA -0.208 4.431 4.640 -0.001 0.000 0.230 61 D C 1.076 177.368 176.300 -0.014 0.000 1.184 61 D CA 1.727 55.755 54.000 0.045 0.000 0.628 61 D CB -1.244 39.618 40.800 0.104 0.000 1.019 61 D HN 1.227 nan 8.370 nan 0.000 0.415 62 G N -1.311 107.477 108.800 -0.020 0.000 2.166 62 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.260 62 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.260 62 G C 0.434 175.283 174.900 -0.085 0.000 0.986 62 G CA 0.853 45.925 45.100 -0.047 0.000 0.683 62 G HN 0.484 nan 8.290 nan 0.000 0.527 63 M N -1.121 118.414 119.600 -0.109 0.000 2.471 63 M HA 0.536 5.016 4.480 -0.001 0.000 0.309 63 M C 0.555 176.778 176.300 -0.128 0.000 1.186 63 M CA -0.300 54.912 55.300 -0.145 0.000 1.008 63 M CB 1.481 33.948 32.600 -0.222 0.000 1.551 63 M HN -0.022 nan 8.290 nan 0.000 0.477 64 K N 2.159 122.475 120.400 -0.140 0.000 2.961 64 K HA 0.440 4.759 4.320 -0.001 0.000 0.187 64 K C -1.292 175.250 176.600 -0.097 0.000 1.110 64 K CA -0.141 56.070 56.287 -0.126 0.000 0.968 64 K CB 0.302 32.686 32.500 -0.192 0.000 1.287 64 K HN 0.528 nan 8.250 nan 0.000 0.578 65 L N 2.173 123.346 121.223 -0.083 0.000 2.410 65 L HA 0.228 4.567 4.340 -0.001 0.000 0.273 65 L C 0.577 177.441 176.870 -0.010 0.000 1.152 65 L CA -0.464 54.341 54.840 -0.059 0.000 0.855 65 L CB 0.280 42.294 42.059 -0.076 0.000 1.129 65 L HN 0.119 nan 8.230 nan 0.000 0.463 66 V N 0.590 120.516 119.914 0.020 0.000 3.204 66 V HA 0.610 4.729 4.120 -0.001 0.000 0.316 66 V C -0.822 175.325 176.094 0.089 0.000 1.160 66 V CA -0.815 61.524 62.300 0.065 0.000 1.044 66 V CB 1.776 33.658 31.823 0.099 0.000 1.136 66 V HN 0.839 nan 8.190 nan 0.000 0.455 67 Q N -0.099 119.756 119.800 0.090 0.000 2.698 67 Q HA -0.131 4.209 4.340 -0.001 0.000 0.196 67 Q C 0.884 176.898 176.000 0.023 0.000 1.408 67 Q CA 0.822 56.660 55.803 0.058 0.000 0.519 67 Q CB -1.728 27.054 28.738 0.074 0.000 0.672 67 Q HN 1.194 nan 8.270 nan 0.000 0.319 68 T N 1.902 116.453 114.554 -0.006 0.000 2.649 68 T HA -0.265 4.085 4.350 -0.001 0.000 0.268 68 T C 1.648 176.334 174.700 -0.023 0.000 1.036 68 T CA 2.076 64.156 62.100 -0.034 0.000 1.157 68 T CB -0.028 68.804 68.868 -0.060 0.000 0.861 68 T HN 0.454 nan 8.240 nan 0.000 0.445 69 R N 0.722 121.215 120.500 -0.012 0.000 2.148 69 R HA 0.183 4.522 4.340 -0.001 0.000 0.223 69 R C 2.787 179.111 176.300 0.040 0.000 1.088 69 R CA 0.953 57.053 56.100 -0.001 0.000 0.985 69 R CB -0.327 29.975 30.300 0.003 0.000 0.880 69 R HN 0.410 nan 8.270 nan 0.000 0.451 70 A N 1.275 124.125 122.820 0.050 0.000 1.930 70 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 70 A C 2.095 179.737 177.584 0.095 0.000 1.176 70 A CA 0.809 52.891 52.037 0.075 0.000 0.632 70 A CB -0.260 18.777 19.000 0.062 0.000 0.819 70 A HN 0.113 nan 8.150 nan 0.000 0.445 71 I N -0.295 120.314 120.570 0.066 0.000 2.179 71 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 71 I C 2.398 178.578 176.117 0.105 0.000 1.088 71 I CA 1.179 62.527 61.300 0.080 0.000 1.357 71 I CB -0.395 37.623 38.000 0.030 0.000 1.051 71 I HN 0.273 nan 8.210 nan 0.000 0.409 72 L N 0.419 121.673 121.223 0.052 0.000 2.017 72 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 72 L C 2.360 179.257 176.870 0.045 0.000 1.073 72 L CA 1.313 56.175 54.840 0.037 0.000 0.745 72 L CB -0.779 41.270 42.059 -0.018 0.000 0.894 72 L HN 0.291 nan 8.230 nan 0.000 0.432 73 N N -0.547 118.201 118.700 0.079 0.000 2.069 73 N HA -0.259 4.480 4.740 -0.001 0.000 0.191 73 N C 1.726 177.360 175.510 0.208 0.000 1.031 73 N CA 1.406 54.551 53.050 0.158 0.000 0.852 73 N CB -0.535 38.102 38.487 0.250 0.000 1.018 73 N HN 0.313 nan 8.380 nan 0.000 0.423 74 Y N 1.308 121.658 120.300 0.083 0.000 2.181 74 Y HA -0.020 4.529 4.550 -0.001 0.000 0.288 74 Y C 2.107 178.044 175.900 0.062 0.000 1.146 74 Y CA 1.279 59.417 58.100 0.064 0.000 1.164 74 Y CB -0.298 38.185 38.460 0.038 0.000 0.982 74 Y HN 0.012 nan 8.280 nan 0.000 0.515 75 I N -0.282 120.330 120.570 0.070 0.000 2.315 75 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 75 I C 2.574 178.726 176.117 0.057 0.000 1.117 75 I CA 1.056 62.396 61.300 0.066 0.000 1.404 75 I CB -0.669 37.408 38.000 0.128 0.000 1.071 75 I HN 0.320 nan 8.210 nan 0.000 0.419 76 A N -0.143 122.681 122.820 0.006 0.000 1.872 76 A HA -0.202 4.117 4.320 -0.001 0.000 0.214 76 A C 2.496 180.115 177.584 0.060 0.000 1.187 76 A CA 1.973 53.996 52.037 -0.023 0.000 0.614 76 A CB -0.754 18.099 19.000 -0.246 0.000 0.826 76 A HN 0.365 nan 8.150 nan 0.000 0.442 77 S N -0.294 115.472 115.700 0.110 0.000 2.359 77 S HA -0.241 4.228 4.470 -0.001 0.000 0.224 77 S C 2.138 176.648 174.600 -0.149 0.000 1.035 77 S CA 2.128 60.356 58.200 0.047 0.000 1.018 77 S CB -0.331 62.885 63.200 0.027 0.000 0.876 77 S HN 0.594 nan 8.310 nan 0.000 0.448 78 K N -0.700 119.484 120.400 -0.360 0.000 2.063 78 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 78 K C 0.618 176.872 176.600 -0.576 0.000 1.048 78 K CA 1.651 57.572 56.287 -0.610 0.000 0.928 78 K CB -0.232 31.672 32.500 -0.992 0.000 0.713 78 K HN 0.542 nan 8.250 nan 0.000 0.442 79 Y N 1.128 121.357 120.300 -0.119 0.000 2.708 79 Y HA 0.274 4.823 4.550 -0.001 0.000 0.287 79 Y C -0.485 175.376 175.900 -0.066 0.000 1.145 79 Y CA -0.725 57.325 58.100 -0.083 0.000 1.249 79 Y CB 0.075 38.486 38.460 -0.081 0.000 1.152 79 Y HN 0.097 nan 8.280 nan 0.000 0.532 80 N N 0.870 119.587 118.700 0.028 0.000 2.714 80 N HA -0.210 4.530 4.740 -0.001 0.000 0.253 80 N C -0.293 175.228 175.510 0.019 0.000 1.024 80 N CA 0.767 53.830 53.050 0.021 0.000 0.726 80 N CB -1.423 37.068 38.487 0.006 0.000 0.908 80 N HN 0.516 nan 8.380 nan 0.000 0.542 81 L N -1.071 120.168 121.223 0.028 0.000 3.168 81 L HA 0.187 4.527 4.340 -0.001 0.000 0.277 81 L C 0.377 177.249 176.870 0.004 0.000 1.245 81 L CA -0.118 54.706 54.840 -0.026 0.000 1.035 81 L CB 0.155 42.169 42.059 -0.076 0.000 1.399 81 L HN 0.116 nan 8.230 nan 0.000 0.580 82 Y N 1.146 121.419 120.300 -0.046 0.000 2.734 82 Y HA 0.507 5.057 4.550 -0.001 0.000 0.278 82 Y C 1.085 176.965 175.900 -0.034 0.000 1.108 82 Y CA -0.571 57.509 58.100 -0.035 0.000 1.211 82 Y CB 0.026 38.469 38.460 -0.030 0.000 1.182 82 Y HN 0.198 nan 8.280 nan 0.000 0.547 83 G N 1.569 110.451 108.800 0.136 0.000 2.804 83 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.230 83 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.230 83 G C 0.772 175.688 174.900 0.026 0.000 1.386 83 G CA 0.168 45.308 45.100 0.067 0.000 0.875 83 G HN 0.490 nan 8.290 nan 0.000 0.557 84 K N -0.599 119.804 120.400 0.005 0.000 2.370 84 K HA 0.424 4.743 4.320 -0.001 0.000 0.194 84 K C 0.528 177.110 176.600 -0.029 0.000 1.070 84 K CA 1.110 57.390 56.287 -0.012 0.000 0.998 84 K CB 0.504 33.001 32.500 -0.005 0.000 0.911 84 K HN 0.879 nan 8.250 nan 0.000 0.533 85 D N -0.984 119.395 120.400 -0.034 0.000 2.626 85 D HA 0.107 4.746 4.640 -0.001 0.000 0.278 85 D C 0.530 176.791 176.300 -0.064 0.000 1.211 85 D CA -0.890 53.082 54.000 -0.046 0.000 0.903 85 D CB 0.455 41.238 40.800 -0.029 0.000 1.408 85 D HN -0.078 nan 8.370 nan 0.000 0.454 86 I N -0.273 120.258 120.570 -0.065 0.000 2.423 86 I HA -0.240 3.930 4.170 -0.001 0.000 0.254 86 I C 1.523 177.607 176.117 -0.056 0.000 1.151 86 I CA 1.286 62.543 61.300 -0.073 0.000 1.421 86 I CB 0.033 37.999 38.000 -0.058 0.000 1.079 86 I HN 0.373 nan 8.210 nan 0.000 0.431 87 K N 0.285 120.662 120.400 -0.038 0.000 2.116 87 K HA -0.100 4.219 4.320 -0.001 0.000 0.203 87 K C 1.946 178.528 176.600 -0.030 0.000 1.052 87 K CA 1.042 57.312 56.287 -0.028 0.000 0.952 87 K CB 0.005 32.496 32.500 -0.014 0.000 0.729 87 K HN 0.338 nan 8.250 nan 0.000 0.446 88 E N 0.384 120.571 120.200 -0.023 0.000 2.107 88 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 88 E C 1.980 178.573 176.600 -0.012 0.000 0.982 88 E CA 0.720 57.113 56.400 -0.011 0.000 0.809 88 E CB 0.130 29.837 29.700 0.012 0.000 0.756 88 E HN 0.186 nan 8.360 nan 0.000 0.459 89 R N 0.408 120.894 120.500 -0.023 0.000 2.096 89 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 89 R C 2.326 178.631 176.300 0.008 0.000 1.127 89 R CA 1.037 57.133 56.100 -0.007 0.000 0.968 89 R CB -0.253 29.922 30.300 -0.209 0.000 0.861 89 R HN 0.089 nan 8.270 nan 0.000 0.440 90 A N 1.229 124.026 122.820 -0.040 0.000 1.902 90 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 90 A C 2.172 179.696 177.584 -0.101 0.000 1.181 90 A CA 1.080 53.090 52.037 -0.045 0.000 0.623 90 A CB -0.437 18.538 19.000 -0.042 0.000 0.818 90 A HN 0.152 nan 8.150 nan 0.000 0.443 91 L N -0.662 120.457 121.223 -0.174 0.000 1.988 91 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 91 L C 2.513 179.013 176.870 -0.617 0.000 1.071 91 L CA 1.427 55.998 54.840 -0.448 0.000 0.744 91 L CB -0.562 41.243 42.059 -0.422 0.000 0.893 91 L HN 0.346 nan 8.230 nan 0.000 0.433 92 I N -0.003 120.398 120.570 -0.282 0.000 2.194 92 I HA -0.353 3.817 4.170 -0.001 0.000 0.246 92 I C 2.077 178.206 176.117 0.020 0.000 1.093 92 I CA 1.355 62.608 61.300 -0.078 0.000 1.355 92 I CB -0.394 37.666 38.000 0.100 0.000 1.046 92 I HN 0.319 nan 8.210 nan 0.000 0.413 93 D N 0.158 120.593 120.400 0.059 0.000 2.117 93 D HA -0.197 4.442 4.640 -0.001 0.000 0.198 93 D C 2.084 178.432 176.300 0.080 0.000 0.982 93 D CA 1.173 55.234 54.000 0.101 0.000 0.828 93 D CB -0.160 40.712 40.800 0.120 0.000 0.967 93 D HN 0.310 nan 8.370 nan 0.000 0.464 94 M N -0.599 119.016 119.600 0.025 0.000 2.132 94 M HA -0.206 4.273 4.480 -0.001 0.000 0.263 94 M C 1.596 178.063 176.300 0.279 0.000 1.065 94 M CA 1.261 56.618 55.300 0.095 0.000 1.122 94 M CB 0.001 32.623 32.600 0.036 0.000 1.365 94 M HN -0.051 nan 8.290 nan 0.000 0.411 95 Y N 0.939 121.355 120.300 0.194 0.000 2.133 95 Y HA -0.184 4.366 4.550 -0.001 0.000 0.287 95 Y C 2.410 178.473 175.900 0.272 0.000 1.134 95 Y CA 1.456 59.752 58.100 0.327 0.000 1.133 95 Y CB -1.466 37.179 38.460 0.308 0.000 0.987 95 Y HN 0.433 nan 8.280 nan 0.000 0.502 96 I N -2.095 118.662 120.570 0.312 0.000 2.439 96 I HA -0.105 4.064 4.170 -0.001 0.000 0.251 96 I C 1.802 177.982 176.117 0.104 0.000 1.139 96 I CA 1.600 63.004 61.300 0.174 0.000 1.438 96 I CB -0.322 37.773 38.000 0.158 0.000 1.085 96 I HN -0.007 nan 8.210 nan 0.000 0.427 97 E N 1.858 122.134 120.200 0.127 0.000 2.152 97 E HA -0.057 4.292 4.350 -0.001 0.000 0.192 97 E C 2.287 178.956 176.600 0.116 0.000 0.983 97 E CA 1.245 57.697 56.400 0.087 0.000 0.818 97 E CB -0.329 29.422 29.700 0.085 0.000 0.758 97 E HN 0.695 nan 8.360 nan 0.000 0.467 98 G N 1.327 110.257 108.800 0.217 0.000 2.421 98 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 98 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 98 G C 1.767 176.730 174.900 0.106 0.000 1.171 98 G CA 0.579 45.858 45.100 0.299 0.000 0.775 98 G HN 0.204 nan 8.290 nan 0.000 0.543 99 I N 1.536 122.191 120.570 0.142 0.000 2.208 99 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 99 I C 3.284 179.324 176.117 -0.127 0.000 1.097 99 I CA 1.106 62.373 61.300 -0.054 0.000 1.363 99 I CB -0.189 37.758 38.000 -0.089 0.000 1.051 99 I HN 0.251 nan 8.210 nan 0.000 0.413 100 A N 0.221 122.992 122.820 -0.082 0.000 1.933 100 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 100 A C 1.962 179.499 177.584 -0.077 0.000 1.175 100 A CA 2.004 53.986 52.037 -0.092 0.000 0.628 100 A CB -0.557 18.395 19.000 -0.080 0.000 0.814 100 A HN 0.331 nan 8.150 nan 0.000 0.444 101 D N -0.548 119.815 120.400 -0.062 0.000 2.117 101 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 101 D C 1.834 178.065 176.300 -0.114 0.000 0.987 101 D CA 1.287 55.262 54.000 -0.041 0.000 0.829 101 D CB -0.292 40.541 40.800 0.056 0.000 0.961 101 D HN 0.359 nan 8.370 nan 0.000 0.460 102 L N 0.526 121.561 121.223 -0.313 0.000 2.044 102 L HA 0.093 4.433 4.340 -0.001 0.000 0.205 102 L C 2.203 178.990 176.870 -0.138 0.000 1.075 102 L CA 2.029 56.665 54.840 -0.340 0.000 0.747 102 L CB -0.992 40.664 42.059 -0.672 0.000 0.903 102 L HN 0.053 nan 8.230 nan 0.000 0.435 103 G N -1.049 107.683 108.800 -0.114 0.000 2.442 103 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.219 103 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.219 103 G C 1.476 176.383 174.900 0.012 0.000 1.141 103 G CA 0.969 46.059 45.100 -0.016 0.000 0.763 103 G HN 0.483 nan 8.290 nan 0.000 0.554 104 E N 0.248 120.438 120.200 -0.018 0.000 2.160 104 E HA -0.085 4.264 4.350 -0.001 0.000 0.195 104 E C 2.506 179.115 176.600 0.015 0.000 0.991 104 E CA 1.075 57.474 56.400 -0.002 0.000 0.810 104 E CB -0.288 29.403 29.700 -0.015 0.000 0.742 104 E HN 0.525 nan 8.360 nan 0.000 0.466 105 M N -0.541 119.065 119.600 0.010 0.000 2.254 105 M HA -0.008 4.472 4.480 -0.001 0.000 0.265 105 M C 1.833 178.159 176.300 0.043 0.000 1.066 105 M CA 0.960 56.276 55.300 0.026 0.000 1.123 105 M CB -0.015 32.598 32.600 0.022 0.000 1.388 105 M HN 0.148 nan 8.290 nan 0.000 0.425 106 I N -0.322 120.276 120.570 0.047 0.000 2.761 106 I HA -0.164 4.006 4.170 -0.001 0.000 0.261 106 I C 2.075 178.228 176.117 0.061 0.000 1.198 106 I CA 0.886 62.220 61.300 0.057 0.000 1.482 106 I CB -0.259 37.790 38.000 0.083 0.000 1.100 106 I HN 0.258 nan 8.210 nan 0.000 0.445 107 I N 0.350 120.964 120.570 0.073 0.000 2.353 107 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 107 I C 2.432 178.652 176.117 0.172 0.000 1.119 107 I CA 1.096 62.462 61.300 0.109 0.000 1.417 107 I CB -0.073 37.982 38.000 0.092 0.000 1.078 107 I HN 0.222 nan 8.210 nan 0.000 0.421 108 M N -0.474 119.202 119.600 0.126 0.000 2.388 108 M HA -0.050 4.429 4.480 -0.001 0.000 0.265 108 M C 2.256 178.673 176.300 0.195 0.000 1.088 108 M CA 1.069 56.462 55.300 0.155 0.000 1.134 108 M CB -0.922 31.722 32.600 0.073 0.000 1.384 108 M HN 0.194 nan 8.290 nan 0.000 0.447 109 L N 1.382 122.682 121.223 0.128 0.000 2.137 109 L HA -0.154 4.185 4.340 -0.001 0.000 0.213 109 L C -0.846 176.076 176.870 0.087 0.000 1.085 109 L CA 2.141 57.037 54.840 0.093 0.000 0.760 109 L CB -1.495 40.601 42.059 0.062 0.000 0.893 109 L HN 0.135 nan 8.230 nan 0.000 0.434 110 P HA -0.082 nan 4.420 nan 0.000 0.221 110 P C 1.223 178.484 177.300 -0.065 0.000 1.155 110 P CA 1.185 64.273 63.100 -0.019 0.000 0.812 110 P CB -0.065 31.579 31.700 -0.093 0.000 0.801 111 F N -0.973 118.993 119.950 0.026 0.000 2.802 111 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 111 F C 1.207 177.065 175.800 0.097 0.000 1.168 111 F CA -0.126 57.895 58.000 0.036 0.000 1.433 111 F CB -0.985 37.980 39.000 -0.058 0.000 1.115 111 F HN -0.118 nan 8.300 nan 0.000 0.582 112 C N 1.188 120.599 119.300 0.185 0.000 2.656 112 C HA 0.208 4.667 4.460 -0.001 0.000 0.391 112 C C -1.591 173.462 174.990 0.105 0.000 1.300 112 C CA -1.231 57.866 59.018 0.132 0.000 2.302 112 C CB -0.017 27.774 27.740 0.085 0.000 2.655 112 C HN 0.071 nan 8.230 nan 0.000 0.656 113 P HA 0.179 nan 4.420 nan 0.000 0.271 113 P C -2.001 175.317 177.300 0.031 0.000 1.218 113 P CA -0.789 62.337 63.100 0.044 0.000 0.780 113 P CB -0.003 31.715 31.700 0.031 0.000 0.901 114 P HA -0.235 nan 4.420 nan 0.000 0.218 114 P C 1.455 178.762 177.300 0.013 0.000 1.146 114 P CA 1.331 64.438 63.100 0.011 0.000 0.820 114 P CB 0.037 31.738 31.700 0.003 0.000 0.778 115 E N 0.313 120.521 120.200 0.013 0.000 2.023 115 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 115 E C 1.805 178.416 176.600 0.018 0.000 1.003 115 E CA 1.502 57.910 56.400 0.013 0.000 0.809 115 E CB -0.377 29.330 29.700 0.011 0.000 0.755 115 E HN 0.390 nan 8.360 nan 0.000 0.449 116 E N 0.149 120.363 120.200 0.024 0.000 2.208 116 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 116 E C 2.081 178.699 176.600 0.029 0.000 0.988 116 E CA 0.393 56.810 56.400 0.028 0.000 0.828 116 E CB -0.015 29.706 29.700 0.036 0.000 0.763 116 E HN 0.180 nan 8.360 nan 0.000 0.478 117 K N 1.124 121.542 120.400 0.030 0.000 2.113 117 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 117 K C 1.624 178.239 176.600 0.026 0.000 1.047 117 K CA 1.647 57.952 56.287 0.030 0.000 0.928 117 K CB -0.049 32.466 32.500 0.025 0.000 0.716 117 K HN 0.214 nan 8.250 nan 0.000 0.446 118 D N 0.574 120.986 120.400 0.021 0.000 2.117 118 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 118 D C 1.960 178.271 176.300 0.019 0.000 0.982 118 D CA 1.189 55.200 54.000 0.018 0.000 0.828 118 D CB -0.046 40.763 40.800 0.015 0.000 0.967 118 D HN 0.226 nan 8.370 nan 0.000 0.464 119 A N 1.810 124.642 122.820 0.020 0.000 1.835 119 A HA -0.223 4.096 4.320 -0.001 0.000 0.215 119 A C 2.182 179.778 177.584 0.021 0.000 1.199 119 A CA 1.905 53.953 52.037 0.019 0.000 0.615 119 A CB -0.538 18.473 19.000 0.019 0.000 0.838 119 A HN 0.045 nan 8.150 nan 0.000 0.444 120 K N -0.585 119.830 120.400 0.026 0.000 2.034 120 K HA -0.198 4.122 4.320 -0.001 0.000 0.214 120 K C 1.790 178.406 176.600 0.027 0.000 1.051 120 K CA 1.769 58.073 56.287 0.029 0.000 0.931 120 K CB -0.655 31.867 32.500 0.037 0.000 0.715 120 K HN 0.341 nan 8.250 nan 0.000 0.446 121 L N 0.427 121.665 121.223 0.026 0.000 2.013 121 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 121 L C 2.095 178.975 176.870 0.017 0.000 1.073 121 L CA 2.441 57.295 54.840 0.023 0.000 0.753 121 L CB -1.254 40.818 42.059 0.022 0.000 0.890 121 L HN 0.269 nan 8.230 nan 0.000 0.432 122 A N -0.894 121.936 122.820 0.016 0.000 1.933 122 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 122 A C 2.237 179.828 177.584 0.011 0.000 1.175 122 A CA 1.871 53.916 52.037 0.012 0.000 0.628 122 A CB -0.980 18.027 19.000 0.012 0.000 0.814 122 A HN 0.492 nan 8.150 nan 0.000 0.444 123 L N 0.009 121.241 121.223 0.016 0.000 2.141 123 L HA -0.061 4.279 4.340 -0.001 0.000 0.209 123 L C 2.150 179.034 176.870 0.023 0.000 1.094 123 L CA 1.474 56.325 54.840 0.018 0.000 0.763 123 L CB -0.475 41.598 42.059 0.022 0.000 0.908 123 L HN 0.453 nan 8.230 nan 0.000 0.437 124 I N -0.796 119.788 120.570 0.023 0.000 2.179 124 I HA -0.323 3.846 4.170 -0.001 0.000 0.242 124 I C 2.389 178.508 176.117 0.002 0.000 1.088 124 I CA 1.318 62.633 61.300 0.024 0.000 1.357 124 I CB -0.383 37.629 38.000 0.020 0.000 1.051 124 I HN 0.211 nan 8.210 nan 0.000 0.409 125 K N 0.729 121.123 120.400 -0.010 0.000 2.026 125 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 125 K C 2.047 178.625 176.600 -0.037 0.000 1.048 125 K CA 1.473 57.739 56.287 -0.036 0.000 0.929 125 K CB -0.152 32.337 32.500 -0.018 0.000 0.713 125 K HN 0.300 nan 8.250 nan 0.000 0.439 126 E N 0.850 121.043 120.200 -0.012 0.000 2.049 126 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 126 E C 1.880 178.470 176.600 -0.016 0.000 1.007 126 E CA 1.626 58.021 56.400 -0.008 0.000 0.809 126 E CB 0.016 29.716 29.700 -0.001 0.000 0.749 126 E HN 0.203 nan 8.360 nan 0.000 0.450 127 K N 0.199 120.602 120.400 0.005 0.000 2.211 127 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 127 K C 2.045 178.683 176.600 0.064 0.000 1.050 127 K CA 0.713 57.022 56.287 0.036 0.000 0.945 127 K CB 0.017 32.596 32.500 0.131 0.000 0.732 127 K HN 0.160 nan 8.250 nan 0.000 0.451 128 I N 1.009 121.556 120.570 -0.038 0.000 2.163 128 I HA -0.286 3.883 4.170 -0.001 0.000 0.240 128 I C 2.530 178.439 176.117 -0.346 0.000 1.081 128 I CA 1.226 62.359 61.300 -0.277 0.000 1.353 128 I CB -0.183 37.536 38.000 -0.467 0.000 1.054 128 I HN 0.152 nan 8.210 nan 0.000 0.407 129 K N 1.047 121.347 120.400 -0.166 0.000 2.057 129 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 129 K C 1.557 178.218 176.600 0.102 0.000 1.049 129 K CA 2.023 58.323 56.287 0.021 0.000 0.931 129 K CB -0.008 32.530 32.500 0.063 0.000 0.714 129 K HN 0.348 nan 8.250 nan 0.000 0.440 130 N N -1.024 117.685 118.700 0.015 0.000 2.454 130 N HA 0.032 4.771 4.740 -0.001 0.000 0.177 130 N C 1.689 177.160 175.510 -0.066 0.000 1.049 130 N CA 0.043 53.098 53.050 0.010 0.000 0.887 130 N CB 0.400 38.881 38.487 -0.011 0.000 1.095 130 N HN 0.060 nan 8.380 nan 0.000 0.446 131 R N -0.685 119.720 120.500 -0.157 0.000 2.064 131 R HA 0.128 4.467 4.340 -0.001 0.000 0.210 131 R C 1.230 177.283 176.300 -0.410 0.000 1.221 131 R CA 0.602 56.492 56.100 -0.350 0.000 1.055 131 R CB -0.109 29.860 30.300 -0.550 0.000 0.946 131 R HN 0.096 nan 8.270 nan 0.000 0.459 132 Y N -0.257 120.004 120.300 -0.065 0.000 2.153 132 Y HA -0.041 4.508 4.550 -0.001 0.000 0.289 132 Y C 2.082 178.029 175.900 0.079 0.000 1.119 132 Y CA 1.052 59.148 58.100 -0.006 0.000 1.116 132 Y CB -0.514 38.049 38.460 0.172 0.000 1.004 132 Y HN 0.009 nan 8.280 nan 0.000 0.501 133 F N 0.055 119.926 119.950 -0.131 0.000 2.095 133 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 133 F C -0.453 175.043 175.800 -0.507 0.000 1.104 133 F CA 0.828 58.530 58.000 -0.497 0.000 1.232 133 F CB -2.397 35.840 39.000 -1.271 0.000 0.987 133 F HN 0.061 nan 8.300 nan 0.000 0.475 134 P HA -0.165 nan 4.420 nan 0.000 0.215 134 P C 1.581 178.848 177.300 -0.056 0.000 1.153 134 P CA 2.350 65.497 63.100 0.078 0.000 0.853 134 P CB -0.231 31.542 31.700 0.122 0.000 0.788 135 A N -1.867 120.827 122.820 -0.210 0.000 1.972 135 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 135 A C 1.750 179.065 177.584 -0.447 0.000 1.169 135 A CA 1.516 53.327 52.037 -0.377 0.000 0.635 135 A CB -1.547 17.107 19.000 -0.577 0.000 0.810 135 A HN 0.107 nan 8.150 nan 0.000 0.446 136 F N -0.994 118.877 119.950 -0.132 0.000 2.374 136 F HA 0.138 4.664 4.527 -0.001 0.000 0.291 136 F C 2.167 177.860 175.800 -0.178 0.000 1.084 136 F CA 0.884 58.755 58.000 -0.214 0.000 1.413 136 F CB -0.549 38.314 39.000 -0.229 0.000 1.099 136 F HN 0.255 nan 8.300 nan 0.000 0.534 137 E N 1.172 121.400 120.200 0.046 0.000 2.058 137 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 137 E C 2.232 178.843 176.600 0.019 0.000 0.997 137 E CA 1.670 58.111 56.400 0.068 0.000 0.801 137 E CB -0.181 29.654 29.700 0.226 0.000 0.746 137 E HN 0.194 nan 8.360 nan 0.000 0.450 138 K N -0.273 120.123 120.400 -0.008 0.000 2.063 138 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 138 K C 2.018 178.556 176.600 -0.103 0.000 1.048 138 K CA 1.545 57.806 56.287 -0.043 0.000 0.928 138 K CB -0.140 32.328 32.500 -0.054 0.000 0.713 138 K HN 0.100 nan 8.250 nan 0.000 0.442 139 V N 1.713 121.539 119.914 -0.147 0.000 2.343 139 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 139 V C 2.300 178.167 176.094 -0.379 0.000 1.051 139 V CA 1.511 63.664 62.300 -0.245 0.000 1.036 139 V CB -0.309 31.345 31.823 -0.282 0.000 0.654 139 V HN 0.321 nan 8.190 nan 0.000 0.451 140 L N -0.449 120.680 121.223 -0.157 0.000 2.056 140 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 140 L C 2.584 179.442 176.870 -0.020 0.000 1.078 140 L CA 1.735 56.561 54.840 -0.022 0.000 0.749 140 L CB -0.572 41.511 42.059 0.040 0.000 0.901 140 L HN 0.279 nan 8.230 nan 0.000 0.433 141 K N 0.173 120.547 120.400 -0.042 0.000 2.057 141 K HA -0.197 4.123 4.320 -0.001 0.000 0.207 141 K C 2.392 178.968 176.600 -0.041 0.000 1.049 141 K CA 1.697 57.974 56.287 -0.017 0.000 0.931 141 K CB -0.034 32.460 32.500 -0.011 0.000 0.714 141 K HN 0.358 nan 8.250 nan 0.000 0.440 142 S N 0.574 116.194 115.700 -0.133 0.000 2.387 142 S HA -0.211 4.258 4.470 -0.001 0.000 0.230 142 S C 1.732 176.310 174.600 -0.038 0.000 1.035 142 S CA 1.700 59.831 58.200 -0.116 0.000 1.014 142 S CB -0.578 62.520 63.200 -0.169 0.000 0.836 142 S HN 0.653 nan 8.310 nan 0.000 0.466 143 H N -1.627 117.464 119.070 0.035 0.000 3.046 143 H HA 0.531 5.086 4.556 -0.001 0.000 0.262 143 H C 1.582 176.921 175.328 0.019 0.000 1.044 143 H CA -0.309 55.759 56.048 0.033 0.000 1.209 143 H CB -0.597 29.195 29.762 0.050 0.000 1.507 143 H HN 0.496 nan 8.280 nan 0.000 0.507 144 G N 0.485 109.510 108.800 0.375 0.000 2.189 144 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.267 144 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.267 144 G C 0.221 175.180 174.900 0.098 0.000 0.975 144 G CA 0.587 45.794 45.100 0.178 0.000 0.644 144 G HN 0.598 nan 8.290 nan 0.000 0.537 145 Q N -0.428 119.398 119.800 0.043 0.000 2.317 145 Q HA 0.383 4.723 4.340 -0.001 0.000 0.229 145 Q C 0.821 176.711 176.000 -0.184 0.000 0.984 145 Q CA -0.364 55.328 55.803 -0.186 0.000 0.911 145 Q CB 0.465 28.949 28.738 -0.422 0.000 1.217 145 Q HN 0.136 nan 8.270 nan 0.000 0.501 146 D N -0.474 119.736 120.400 -0.317 0.000 2.264 146 D HA -0.066 4.573 4.640 -0.001 0.000 0.208 146 D C -0.468 175.514 176.300 -0.529 0.000 0.966 146 D CA 1.383 55.081 54.000 -0.503 0.000 0.864 146 D CB 0.209 40.517 40.800 -0.819 0.000 0.933 146 D HN 0.257 nan 8.370 nan 0.000 0.499 147 Y N -1.335 118.936 120.300 -0.048 0.000 2.662 147 Y HA 0.375 4.924 4.550 -0.001 0.000 0.335 147 Y C 1.104 177.028 175.900 0.040 0.000 1.066 147 Y CA -0.992 57.099 58.100 -0.015 0.000 1.116 147 Y CB 0.666 39.112 38.460 -0.024 0.000 1.308 147 Y HN -0.372 nan 8.280 nan 0.000 0.502 148 L N 0.147 121.545 121.223 0.293 0.000 2.131 148 L HA 0.104 4.443 4.340 -0.001 0.000 0.206 148 L C -0.461 176.702 176.870 0.488 0.000 1.087 148 L CA 0.888 55.942 54.840 0.358 0.000 0.767 148 L CB 0.113 42.328 42.059 0.260 0.000 0.917 148 L HN 0.284 nan 8.230 nan 0.000 0.441 149 V N -0.929 119.173 119.914 0.313 0.000 2.623 149 V HA 0.511 4.630 4.120 -0.001 0.000 0.304 149 V C 0.553 176.724 176.094 0.129 0.000 1.054 149 V CA -0.376 62.073 62.300 0.248 0.000 0.882 149 V CB 1.244 33.185 31.823 0.197 0.000 1.002 149 V HN 0.331 nan 8.190 nan 0.000 0.424 150 G N 4.274 113.133 108.800 0.098 0.000 2.179 150 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.257 150 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.257 150 G C 0.523 175.452 174.900 0.049 0.000 1.010 150 G CA 0.793 45.928 45.100 0.058 0.000 0.736 150 G HN 1.493 nan 8.290 nan 0.000 0.513 151 N N -1.414 117.313 118.700 0.044 0.000 2.708 151 N HA -0.222 4.518 4.740 -0.001 0.000 0.251 151 N C 0.292 175.943 175.510 0.234 0.000 1.017 151 N CA 2.353 55.468 53.050 0.108 0.000 0.742 151 N CB -0.704 37.796 38.487 0.023 0.000 0.943 151 N HN 1.394 nan 8.380 nan 0.000 0.539 152 K N -1.835 118.663 120.400 0.163 0.000 2.556 152 K HA 0.544 4.863 4.320 -0.001 0.000 0.274 152 K C -0.892 175.413 176.600 -0.490 0.000 0.966 152 K CA -1.173 55.062 56.287 -0.087 0.000 0.865 152 K CB 0.687 33.153 32.500 -0.057 0.000 1.444 152 K HN -0.032 nan 8.250 nan 0.000 0.433 153 L N 2.287 122.966 121.223 -0.907 0.000 2.578 153 L HA 0.213 4.552 4.340 -0.001 0.000 0.279 153 L C -0.468 176.199 176.870 -0.338 0.000 1.227 153 L CA 1.504 55.878 54.840 -0.777 0.000 0.900 153 L CB 0.306 42.029 42.059 -0.560 0.000 1.144 153 L HN 0.889 nan 8.230 nan 0.000 0.496 154 S N 4.323 119.879 115.700 -0.240 0.000 2.627 154 S HA 0.549 5.019 4.470 -0.001 0.000 0.283 154 S C 0.881 175.364 174.600 -0.194 0.000 1.127 154 S CA -0.352 57.760 58.200 -0.148 0.000 0.863 154 S CB 1.367 64.532 63.200 -0.059 0.000 1.121 154 S HN 0.805 nan 8.310 nan 0.000 0.479 155 R N 0.883 121.237 120.500 -0.243 0.000 2.133 155 R HA -0.113 4.227 4.340 -0.001 0.000 0.247 155 R C 2.031 178.018 176.300 -0.521 0.000 1.151 155 R CA 1.819 57.643 56.100 -0.460 0.000 0.971 155 R CB -1.407 28.613 30.300 -0.465 0.000 0.866 155 R HN 0.700 nan 8.270 nan 0.000 0.447 156 A N 1.999 124.693 122.820 -0.210 0.000 1.917 156 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 156 A C 1.720 179.229 177.584 -0.126 0.000 1.182 156 A CA 1.997 53.997 52.037 -0.061 0.000 0.633 156 A CB -0.541 18.542 19.000 0.139 0.000 0.819 156 A HN 0.484 nan 8.150 nan 0.000 0.448 157 D N -0.166 120.163 120.400 -0.119 0.000 2.144 157 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 157 D C 1.935 178.148 176.300 -0.144 0.000 0.978 157 D CA 1.048 54.991 54.000 -0.095 0.000 0.833 157 D CB -0.226 40.562 40.800 -0.020 0.000 0.961 157 D HN 0.365 nan 8.370 nan 0.000 0.470 158 I N 1.367 121.809 120.570 -0.213 0.000 2.202 158 I HA -0.200 3.970 4.170 -0.001 0.000 0.242 158 I C 2.296 178.256 176.117 -0.261 0.000 1.091 158 I CA 1.258 62.446 61.300 -0.188 0.000 1.368 158 I CB -1.368 36.506 38.000 -0.210 0.000 1.058 158 I HN 0.082 nan 8.210 nan 0.000 0.410 159 H N 0.313 119.245 119.070 -0.231 0.000 2.387 159 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 159 H C 2.099 177.193 175.328 -0.390 0.000 1.099 159 H CA 1.124 56.987 56.048 -0.308 0.000 1.315 159 H CB -0.500 29.131 29.762 -0.218 0.000 1.380 159 H HN 0.192 nan 8.280 nan 0.000 0.513 160 L N 0.313 121.379 121.223 -0.262 0.000 2.044 160 L HA -0.058 4.282 4.340 -0.001 0.000 0.205 160 L C 2.327 178.974 176.870 -0.371 0.000 1.075 160 L CA 1.060 55.666 54.840 -0.390 0.000 0.747 160 L CB -0.695 41.074 42.059 -0.484 0.000 0.903 160 L HN -0.023 nan 8.230 nan 0.000 0.435 161 V N 0.101 119.829 119.914 -0.310 0.000 2.427 161 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 161 V C 2.571 178.451 176.094 -0.357 0.000 1.051 161 V CA 1.722 63.879 62.300 -0.239 0.000 1.048 161 V CB -0.640 31.157 31.823 -0.044 0.000 0.666 161 V HN 0.637 nan 8.190 nan 0.000 0.456 162 E N 0.100 119.827 120.200 -0.790 0.000 2.070 162 E HA -0.304 4.046 4.350 -0.001 0.000 0.197 162 E C 2.186 178.179 176.600 -1.012 0.000 1.004 162 E CA 1.830 57.413 56.400 -1.362 0.000 0.805 162 E CB -0.211 28.486 29.700 -1.671 0.000 0.744 162 E HN 0.433 nan 8.360 nan 0.000 0.451 163 L N 0.696 121.492 121.223 -0.711 0.000 2.042 163 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 163 L C 2.375 179.089 176.870 -0.260 0.000 1.076 163 L CA 1.410 55.954 54.840 -0.493 0.000 0.749 163 L CB -0.320 41.579 42.059 -0.267 0.000 0.893 163 L HN 0.272 nan 8.230 nan 0.000 0.432 164 L N -2.568 118.518 121.223 -0.229 0.000 2.131 164 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 164 L C 2.291 179.088 176.870 -0.122 0.000 1.092 164 L CA 1.055 55.816 54.840 -0.132 0.000 0.759 164 L CB -0.664 41.238 42.059 -0.262 0.000 0.903 164 L HN 0.241 nan 8.230 nan 0.000 0.435 165 Y N -1.336 118.909 120.300 -0.091 0.000 2.242 165 Y HA -0.232 4.318 4.550 -0.001 0.000 0.291 165 Y C 2.393 178.429 175.900 0.227 0.000 1.137 165 Y CA 1.291 59.435 58.100 0.073 0.000 1.181 165 Y CB -0.307 38.243 38.460 0.150 0.000 0.989 165 Y HN 0.092 nan 8.280 nan 0.000 0.527 166 Y N -1.916 118.491 120.300 0.178 0.000 2.286 166 Y HA -0.105 4.445 4.550 -0.001 0.000 0.293 166 Y C 2.464 178.417 175.900 0.087 0.000 1.124 166 Y CA 0.056 58.227 58.100 0.118 0.000 1.178 166 Y CB -1.310 37.192 38.460 0.071 0.000 1.010 166 Y HN -0.108 nan 8.280 nan 0.000 0.536 167 V N 0.318 120.365 119.914 0.223 0.000 2.427 167 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 167 V C 2.339 178.514 176.094 0.135 0.000 1.051 167 V CA 1.998 64.390 62.300 0.154 0.000 1.048 167 V CB -0.480 31.459 31.823 0.193 0.000 0.666 167 V HN 0.372 nan 8.190 nan 0.000 0.456 168 E N 0.414 120.693 120.200 0.131 0.000 2.051 168 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 168 E C 2.168 178.840 176.600 0.120 0.000 0.991 168 E CA 1.563 58.025 56.400 0.105 0.000 0.799 168 E CB -0.092 29.644 29.700 0.061 0.000 0.748 168 E HN 0.700 nan 8.360 nan 0.000 0.449 169 E N -0.029 120.267 120.200 0.160 0.000 2.070 169 E HA -0.228 4.122 4.350 -0.001 0.000 0.197 169 E C 2.089 178.747 176.600 0.096 0.000 1.004 169 E CA 1.182 57.663 56.400 0.136 0.000 0.805 169 E CB -0.019 29.776 29.700 0.159 0.000 0.744 169 E HN 0.212 nan 8.360 nan 0.000 0.451 170 L N 0.393 121.674 121.223 0.096 0.000 2.027 170 L HA -0.007 4.332 4.340 -0.001 0.000 0.206 170 L C 0.645 177.549 176.870 0.056 0.000 1.074 170 L CA 1.427 56.307 54.840 0.067 0.000 0.745 170 L CB -0.132 41.964 42.059 0.062 0.000 0.898 170 L HN 0.040 nan 8.230 nan 0.000 0.433 171 D N -2.661 117.778 120.400 0.064 0.000 2.804 171 D HA 0.089 4.729 4.640 -0.001 0.000 0.209 171 D C 0.602 176.945 176.300 0.071 0.000 1.314 171 D CA 0.395 54.429 54.000 0.057 0.000 0.894 171 D CB 1.467 42.293 40.800 0.043 0.000 1.615 171 D HN 0.001 nan 8.370 nan 0.000 0.571 172 S N 1.135 116.875 115.700 0.066 0.000 2.453 172 S HA -0.129 4.341 4.470 -0.001 0.000 0.231 172 S C 1.747 176.394 174.600 0.079 0.000 1.005 172 S CA 1.199 59.441 58.200 0.069 0.000 0.949 172 S CB -0.130 63.104 63.200 0.057 0.000 0.774 172 S HN 0.437 nan 8.310 nan 0.000 0.510 173 S N 2.345 118.090 115.700 0.075 0.000 2.425 173 S HA 0.161 4.630 4.470 -0.001 0.000 0.225 173 S C 1.788 176.462 174.600 0.123 0.000 1.024 173 S CA 0.275 58.522 58.200 0.079 0.000 0.951 173 S CB -0.907 62.327 63.200 0.056 0.000 0.796 173 S HN 0.429 nan 8.310 nan 0.000 0.498 174 L N 0.918 122.220 121.223 0.131 0.000 2.089 174 L HA -0.082 4.258 4.340 -0.001 0.000 0.213 174 L C 2.538 179.656 176.870 0.412 0.000 1.079 174 L CA 1.618 56.564 54.840 0.177 0.000 0.758 174 L CB -0.498 41.585 42.059 0.040 0.000 0.891 174 L HN 0.376 nan 8.230 nan 0.000 0.433 175 I N -0.760 120.066 120.570 0.427 0.000 2.876 175 I HA -0.193 3.977 4.170 -0.001 0.000 0.264 175 I C 2.461 178.790 176.117 0.354 0.000 1.204 175 I CA 0.831 62.446 61.300 0.524 0.000 1.485 175 I CB 0.095 38.271 38.000 0.292 0.000 1.103 175 I HN 0.313 nan 8.210 nan 0.000 0.446 176 S N 0.116 115.938 115.700 0.203 0.000 2.440 176 S HA -0.156 4.313 4.470 -0.001 0.000 0.238 176 S C 1.818 176.425 174.600 0.012 0.000 1.010 176 S CA 1.230 59.482 58.200 0.088 0.000 0.972 176 S CB -0.778 62.454 63.200 0.054 0.000 0.774 176 S HN 0.599 nan 8.310 nan 0.000 0.501 177 S N 0.102 115.767 115.700 -0.060 0.000 2.593 177 S HA 0.304 4.774 4.470 -0.001 0.000 0.217 177 S C -0.073 174.179 174.600 -0.579 0.000 0.966 177 S CA -0.480 57.509 58.200 -0.353 0.000 0.914 177 S CB -0.547 62.339 63.200 -0.524 0.000 0.776 177 S HN 0.474 nan 8.310 nan 0.000 0.523 178 F N 2.523 122.509 119.950 0.059 0.000 2.449 178 F HA 0.424 4.951 4.527 -0.001 0.000 0.344 178 F C -1.836 173.949 175.800 -0.026 0.000 1.180 178 F CA -2.445 55.569 58.000 0.022 0.000 1.209 178 F CB 1.405 40.424 39.000 0.031 0.000 1.440 178 F HN -0.037 nan 8.300 nan 0.000 0.526 179 P HA -0.140 nan 4.420 nan 0.000 0.217 179 P C 1.629 178.943 177.300 0.023 0.000 1.151 179 P CA 1.303 64.422 63.100 0.031 0.000 0.828 179 P CB 0.528 32.231 31.700 0.005 0.000 0.788 180 L N -1.139 120.105 121.223 0.035 0.000 2.131 180 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 180 L C 2.844 179.704 176.870 -0.016 0.000 1.092 180 L CA 1.053 55.901 54.840 0.014 0.000 0.759 180 L CB -0.936 41.140 42.059 0.028 0.000 0.903 180 L HN -0.111 nan 8.230 nan 0.000 0.435 181 L N -0.419 120.784 121.223 -0.032 0.000 2.027 181 L HA -0.199 4.140 4.340 -0.001 0.000 0.206 181 L C 2.653 179.456 176.870 -0.112 0.000 1.074 181 L CA 1.396 56.156 54.840 -0.132 0.000 0.745 181 L CB -0.491 41.397 42.059 -0.284 0.000 0.898 181 L HN 0.212 nan 8.230 nan 0.000 0.433 182 K N 0.237 120.601 120.400 -0.059 0.000 2.074 182 K HA -0.216 4.103 4.320 -0.001 0.000 0.209 182 K C 2.183 178.759 176.600 -0.039 0.000 1.048 182 K CA 1.634 57.893 56.287 -0.046 0.000 0.926 182 K CB -0.335 32.159 32.500 -0.011 0.000 0.713 182 K HN 0.304 nan 8.250 nan 0.000 0.444 183 A N 1.223 124.026 122.820 -0.028 0.000 1.933 183 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 183 A C 2.110 179.677 177.584 -0.028 0.000 1.175 183 A CA 1.131 53.154 52.037 -0.024 0.000 0.628 183 A CB -0.462 18.525 19.000 -0.022 0.000 0.814 183 A HN 0.238 nan 8.150 nan 0.000 0.444 184 L N -0.084 121.115 121.223 -0.040 0.000 2.027 184 L HA -0.120 4.219 4.340 -0.001 0.000 0.206 184 L C 2.347 179.207 176.870 -0.017 0.000 1.074 184 L CA 2.609 57.430 54.840 -0.031 0.000 0.745 184 L CB -0.489 41.538 42.059 -0.054 0.000 0.898 184 L HN 0.455 nan 8.230 nan 0.000 0.433 185 K N -1.362 119.005 120.400 -0.055 0.000 2.044 185 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 185 K C 1.929 178.547 176.600 0.029 0.000 1.049 185 K CA 2.201 58.459 56.287 -0.048 0.000 0.927 185 K CB -0.336 32.073 32.500 -0.152 0.000 0.713 185 K HN 0.387 nan 8.250 nan 0.000 0.443 186 T N 0.734 115.296 114.554 0.014 0.000 2.652 186 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 186 T C 1.862 176.598 174.700 0.061 0.000 1.039 186 T CA 1.595 63.720 62.100 0.041 0.000 1.153 186 T CB -0.185 68.695 68.868 0.020 0.000 0.863 186 T HN 0.324 nan 8.240 nan 0.000 0.428 187 R N 0.268 120.795 120.500 0.044 0.000 2.073 187 R HA -0.018 4.322 4.340 -0.001 0.000 0.234 187 R C 2.422 178.784 176.300 0.104 0.000 1.134 187 R CA 1.146 57.279 56.100 0.056 0.000 0.952 187 R CB -0.435 29.876 30.300 0.019 0.000 0.850 187 R HN 0.312 nan 8.270 nan 0.000 0.433 188 I N 0.867 121.512 120.570 0.124 0.000 2.315 188 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 188 I C 2.066 178.291 176.117 0.180 0.000 1.117 188 I CA 1.373 62.768 61.300 0.159 0.000 1.404 188 I CB -1.106 36.985 38.000 0.151 0.000 1.071 188 I HN 0.043 nan 8.210 nan 0.000 0.419 189 S N 1.293 117.116 115.700 0.206 0.000 2.447 189 S HA -0.112 4.358 4.470 -0.001 0.000 0.233 189 S C 1.484 176.166 174.600 0.137 0.000 1.006 189 S CA 0.912 59.246 58.200 0.225 0.000 0.957 189 S CB -0.308 63.074 63.200 0.304 0.000 0.773 189 S HN 0.479 nan 8.310 nan 0.000 0.507 190 N N 0.819 119.586 118.700 0.111 0.000 2.398 190 N HA 0.229 4.969 4.740 -0.001 0.000 0.188 190 N C -0.059 175.491 175.510 0.068 0.000 1.122 190 N CA 0.075 53.172 53.050 0.078 0.000 0.866 190 N CB -0.190 38.335 38.487 0.064 0.000 0.970 190 N HN 0.365 nan 8.380 nan 0.000 0.462 191 L N 0.986 122.257 121.223 0.079 0.000 2.483 191 L HA 0.084 4.424 4.340 -0.001 0.000 0.276 191 L C -1.037 175.857 176.870 0.041 0.000 1.213 191 L CA -1.206 53.671 54.840 0.062 0.000 0.843 191 L CB 0.424 42.522 42.059 0.065 0.000 1.107 191 L HN -0.060 nan 8.230 nan 0.000 0.487 192 P HA -0.136 nan 4.420 nan 0.000 0.215 192 P C 1.601 178.905 177.300 0.007 0.000 1.157 192 P CA 1.397 64.505 63.100 0.014 0.000 0.863 192 P CB -0.003 31.702 31.700 0.008 0.000 0.787 193 T N -2.766 111.787 114.554 -0.002 0.000 2.788 193 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 193 T C 1.802 176.499 174.700 -0.004 0.000 1.044 193 T CA 1.452 63.543 62.100 -0.015 0.000 1.139 193 T CB -1.521 67.323 68.868 -0.041 0.000 0.867 193 T HN -0.119 nan 8.240 nan 0.000 0.454 194 V N 1.779 121.700 119.914 0.011 0.000 2.591 194 V HA 0.013 4.132 4.120 -0.001 0.000 0.249 194 V C 2.762 178.872 176.094 0.026 0.000 1.053 194 V CA 1.570 63.886 62.300 0.027 0.000 1.068 194 V CB -0.654 31.226 31.823 0.095 0.000 0.689 194 V HN 0.549 nan 8.190 nan 0.000 0.462 195 K N 1.006 121.424 120.400 0.029 0.000 2.057 195 K HA -0.265 4.055 4.320 -0.001 0.000 0.207 195 K C 2.261 178.851 176.600 -0.017 0.000 1.049 195 K CA 1.977 58.272 56.287 0.014 0.000 0.931 195 K CB -0.152 32.361 32.500 0.021 0.000 0.714 195 K HN 0.413 nan 8.250 nan 0.000 0.440 196 K N -0.171 120.225 120.400 -0.008 0.000 2.026 196 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 196 K C 2.080 178.659 176.600 -0.036 0.000 1.048 196 K CA 1.489 57.764 56.287 -0.020 0.000 0.929 196 K CB -0.325 32.172 32.500 -0.005 0.000 0.713 196 K HN 0.135 nan 8.250 nan 0.000 0.439 197 F N 1.890 121.726 119.950 -0.190 0.000 2.126 197 F HA -0.175 4.352 4.527 -0.001 0.000 0.299 197 F C 1.741 177.341 175.800 -0.333 0.000 1.096 197 F CA 1.430 59.260 58.000 -0.283 0.000 1.255 197 F CB -0.178 38.577 39.000 -0.410 0.000 0.997 197 F HN 0.010 nan 8.300 nan 0.000 0.479 198 L N -0.412 120.616 121.223 -0.326 0.000 2.275 198 L HA -0.115 4.224 4.340 -0.001 0.000 0.215 198 L C 1.064 177.777 176.870 -0.262 0.000 1.119 198 L CA 0.405 55.023 54.840 -0.370 0.000 0.790 198 L CB -0.605 41.313 42.059 -0.234 0.000 0.919 198 L HN 0.155 nan 8.230 nan 0.000 0.443 199 Q N 0.551 120.236 119.800 -0.192 0.000 2.421 199 Q HA 0.124 4.464 4.340 -0.001 0.000 0.255 199 Q C -1.963 173.937 176.000 -0.166 0.000 1.013 199 Q CA -1.707 54.014 55.803 -0.136 0.000 0.895 199 Q CB 0.497 29.181 28.738 -0.089 0.000 1.271 199 Q HN -0.019 nan 8.270 nan 0.000 0.460 200 P HA -0.028 nan 4.420 nan 0.000 0.271 200 P C 0.329 177.562 177.300 -0.111 0.000 1.233 200 P CA 0.660 63.691 63.100 -0.115 0.000 0.789 200 P CB 0.558 32.213 31.700 -0.075 0.000 0.951 201 G N -0.267 108.471 108.800 -0.103 0.000 2.299 201 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.237 201 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.237 201 G C 0.490 175.327 174.900 -0.104 0.000 1.027 201 G CA 0.470 45.518 45.100 -0.087 0.000 0.619 201 G HN 0.945 nan 8.290 nan 0.000 0.513 202 S N 1.099 116.704 115.700 -0.159 0.000 2.596 202 S HA 0.531 5.000 4.470 -0.001 0.000 0.260 202 S C -0.891 173.619 174.600 -0.151 0.000 1.336 202 S CA -0.047 58.042 58.200 -0.184 0.000 0.993 202 S CB 1.345 64.341 63.200 -0.341 0.000 0.923 202 S HN 0.098 nan 8.310 nan 0.000 0.567 203 P HA 0.111 nan 4.420 nan 0.000 0.239 203 P C 0.178 177.535 177.300 0.095 0.000 1.184 203 P CA 0.162 63.336 63.100 0.123 0.000 0.760 203 P CB -0.047 31.843 31.700 0.316 0.000 0.884 204 R N 1.592 121.894 120.500 -0.329 0.000 2.489 204 R HA 0.079 4.418 4.340 -0.001 0.000 0.287 204 R C 0.144 176.371 176.300 -0.123 0.000 1.053 204 R CA 0.192 56.040 56.100 -0.419 0.000 1.036 204 R CB 0.293 29.970 30.300 -1.039 0.000 0.966 204 R HN -0.092 nan 8.270 nan 0.000 0.432 205 K N 5.508 125.923 120.400 0.026 0.000 2.118 205 K HA 0.425 4.745 4.320 -0.001 0.000 0.254 205 K C -2.247 174.342 176.600 -0.019 0.000 0.961 205 K CA -1.964 54.331 56.287 0.013 0.000 0.876 205 K CB 1.368 33.902 32.500 0.057 0.000 1.077 205 K HN 0.518 nan 8.250 nan 0.000 0.440 206 P HA 0.278 nan 4.420 nan 0.000 0.277 206 P C -2.594 174.650 177.300 -0.093 0.000 1.271 206 P CA -1.656 61.408 63.100 -0.059 0.000 0.795 206 P CB -0.627 31.036 31.700 -0.062 0.000 1.101 207 P HA 0.121 nan 4.420 nan 0.000 0.266 207 P C -2.098 175.135 177.300 -0.113 0.000 1.195 207 P CA -0.759 62.281 63.100 -0.101 0.000 0.768 207 P CB -1.246 30.424 31.700 -0.048 0.000 0.838 208 P HA 0.076 nan 4.420 nan 0.000 0.274 208 P C -0.525 176.769 177.300 -0.011 0.000 1.291 208 P CA -0.077 62.962 63.100 -0.102 0.000 0.815 208 P CB 0.090 31.777 31.700 -0.021 0.000 0.897 209 D N 2.032 122.433 120.400 0.001 0.000 2.414 209 D HA 0.006 4.645 4.640 -0.001 0.000 0.259 209 D C 1.016 177.324 176.300 0.012 0.000 1.269 209 D CA -0.274 53.729 54.000 0.004 0.000 1.028 209 D CB 0.519 41.318 40.800 -0.001 0.000 1.093 209 D HN 0.114 nan 8.370 nan 0.000 0.545 210 E N -0.525 119.669 120.200 -0.011 0.000 2.268 210 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 210 E C 1.993 178.578 176.600 -0.025 0.000 0.995 210 E CA 0.338 56.720 56.400 -0.031 0.000 0.836 210 E CB -0.117 29.567 29.700 -0.027 0.000 0.763 210 E HN 0.483 nan 8.360 nan 0.000 0.491 211 I N 0.166 120.736 120.570 0.000 0.000 2.315 211 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 211 I C 2.300 178.424 176.117 0.011 0.000 1.117 211 I CA 0.953 62.255 61.300 0.002 0.000 1.404 211 I CB -0.965 37.041 38.000 0.010 0.000 1.071 211 I HN 0.131 nan 8.210 nan 0.000 0.419 212 Y N 1.671 121.918 120.300 -0.088 0.000 2.114 212 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 212 Y C 2.644 178.447 175.900 -0.163 0.000 1.143 212 Y CA 1.724 59.762 58.100 -0.103 0.000 1.135 212 Y CB -0.165 38.247 38.460 -0.080 0.000 0.980 212 Y HN -0.152 nan 8.280 nan 0.000 0.499 213 V N 1.233 120.978 119.914 -0.282 0.000 2.392 213 V HA -0.335 3.784 4.120 -0.001 0.000 0.249 213 V C 2.544 178.471 176.094 -0.279 0.000 1.059 213 V CA 2.290 64.259 62.300 -0.551 0.000 1.051 213 V CB -0.694 30.820 31.823 -0.515 0.000 0.658 213 V HN 0.388 nan 8.190 nan 0.000 0.455 214 R N -0.270 120.161 120.500 -0.115 0.000 2.092 214 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 214 R C 2.354 178.617 176.300 -0.063 0.000 1.119 214 R CA 1.864 57.960 56.100 -0.007 0.000 0.970 214 R CB -0.421 29.870 30.300 -0.016 0.000 0.864 214 R HN 0.576 nan 8.270 nan 0.000 0.440 215 T N 0.436 114.890 114.554 -0.168 0.000 2.788 215 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 215 T C 1.895 176.412 174.700 -0.306 0.000 1.044 215 T CA 1.291 63.273 62.100 -0.196 0.000 1.139 215 T CB -0.140 68.623 68.868 -0.175 0.000 0.867 215 T HN 0.005 nan 8.240 nan 0.000 0.454 216 V N 0.205 119.827 119.914 -0.487 0.000 2.270 216 V HA -0.143 3.976 4.120 -0.001 0.000 0.245 216 V C 2.160 178.183 176.094 -0.119 0.000 1.043 216 V CA 1.448 63.431 62.300 -0.529 0.000 1.014 216 V CB -0.805 30.668 31.823 -0.584 0.000 0.645 216 V HN 0.382 nan 8.190 nan 0.000 0.447 217 Y N 1.159 121.464 120.300 0.009 0.000 2.181 217 Y HA -0.238 4.312 4.550 -0.001 0.000 0.284 217 Y C 2.510 178.399 175.900 -0.018 0.000 1.179 217 Y CA 1.647 59.791 58.100 0.073 0.000 1.179 217 Y CB -0.833 37.654 38.460 0.045 0.000 0.973 217 Y HN 0.311 nan 8.280 nan 0.000 0.519 218 N N -0.116 118.621 118.700 0.062 0.000 2.364 218 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 218 N C 1.532 176.975 175.510 -0.112 0.000 1.022 218 N CA 1.252 54.288 53.050 -0.024 0.000 0.883 218 N CB -0.309 38.150 38.487 -0.048 0.000 0.965 218 N HN 0.401 nan 8.380 nan 0.000 0.438 219 I N -1.521 118.888 120.570 -0.269 0.000 3.228 219 I HA 0.064 4.234 4.170 -0.001 0.000 0.279 219 I C -0.175 175.526 176.117 -0.693 0.000 1.221 219 I CA 0.254 61.238 61.300 -0.528 0.000 1.458 219 I CB 0.141 37.691 38.000 -0.751 0.000 1.105 219 I HN -0.160 nan 8.210 nan 0.000 0.445 220 F N 0.000 119.974 119.950 0.040 0.000 2.286 220 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 220 F CA 0.000 58.036 58.000 0.060 0.000 1.383 220 F CB 0.000 39.021 39.000 0.036 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574