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 1ekv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSSFKAADL QLEMTQKPHK KPGPGEPLVF GKTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLCLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL YVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GAYFPGGSVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVCPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.084 52.037 0.079 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 S N -2.444 113.329 115.700 0.121 0.000 4.684 2 S HA 0.062 4.645 4.470 0.189 0.000 0.038 2 S C 0.289 175.002 174.600 0.189 0.000 0.861 2 S CA 0.705 58.983 58.200 0.130 0.000 0.895 2 S CB -1.445 61.798 63.200 0.072 0.000 0.363 2 S HN 1.310 nan 8.310 nan 0.000 0.802 3 S N 1.012 116.850 115.700 0.231 0.000 3.414 3 S HA 0.694 5.277 4.470 0.189 0.000 0.193 3 S C 0.262 175.102 174.600 0.400 0.000 0.825 3 S CA 0.808 59.154 58.200 0.244 0.000 0.837 3 S CB 1.057 64.337 63.200 0.133 0.000 0.940 3 S HN 1.050 nan 8.310 nan 0.000 0.639 4 S N 0.592 116.450 115.700 0.264 0.000 2.549 4 S HA 0.653 5.236 4.470 0.189 0.000 0.280 4 S C -0.798 173.801 174.600 -0.002 0.000 1.109 4 S CA -0.910 57.336 58.200 0.077 0.000 0.905 4 S CB 0.588 63.662 63.200 -0.210 0.000 1.081 4 S HN 0.429 nan 8.310 nan 0.000 0.477 5 F N 2.284 122.154 119.950 -0.134 0.000 2.450 5 F HA 0.677 5.316 4.527 0.185 0.000 0.339 5 F C 0.246 175.994 175.800 -0.085 0.000 1.146 5 F CA -0.422 57.534 58.000 -0.074 0.000 1.267 5 F CB 0.382 39.269 39.000 -0.189 0.000 1.178 5 F HN 0.227 nan 8.300 nan 0.000 0.585 6 K N 2.021 122.540 120.400 0.199 0.000 2.345 6 K HA 0.522 4.956 4.320 0.189 0.000 0.255 6 K C 0.494 177.174 176.600 0.134 0.000 0.934 6 K CA -0.355 55.994 56.287 0.104 0.000 0.801 6 K CB 1.832 34.372 32.500 0.067 0.000 1.137 6 K HN 0.790 nan 8.250 nan 0.000 0.424 7 A N 2.398 125.281 122.820 0.105 0.000 1.948 7 A HA -0.219 4.215 4.320 0.189 0.000 0.220 7 A C 2.029 179.650 177.584 0.062 0.000 1.177 7 A CA 2.445 54.532 52.037 0.084 0.000 0.636 7 A CB -0.553 18.487 19.000 0.068 0.000 0.815 7 A HN 0.807 nan 8.150 nan 0.000 0.449 8 A N -0.232 122.621 122.820 0.056 0.000 2.032 8 A HA -0.183 4.250 4.320 0.189 0.000 0.221 8 A C 1.354 178.965 177.584 0.046 0.000 1.165 8 A CA 1.813 53.878 52.037 0.046 0.000 0.645 8 A CB -0.392 18.633 19.000 0.042 0.000 0.807 8 A HN 0.513 nan 8.150 nan 0.000 0.453 9 D N -1.122 119.312 120.400 0.058 0.000 2.340 9 D HA 0.177 4.930 4.640 0.189 0.000 0.217 9 D C 0.425 176.750 176.300 0.042 0.000 1.081 9 D CA -0.270 53.762 54.000 0.053 0.000 0.842 9 D CB -0.121 40.721 40.800 0.070 0.000 0.934 9 D HN 0.447 nan 8.370 nan 0.000 0.511 10 L N 1.561 122.806 121.223 0.036 0.000 2.514 10 L HA -0.042 4.412 4.340 0.189 0.000 0.280 10 L C -0.043 176.832 176.870 0.009 0.000 1.223 10 L CA 0.438 55.287 54.840 0.014 0.000 0.864 10 L CB 0.495 42.560 42.059 0.010 0.000 1.118 10 L HN -0.182 nan 8.230 nan 0.000 0.494 11 Q N 6.089 125.888 119.800 -0.001 0.000 2.322 11 Q HA 0.451 4.905 4.340 0.189 0.000 0.265 11 Q C -1.109 174.890 176.000 -0.002 0.000 0.985 11 Q CA -0.479 55.325 55.803 0.002 0.000 0.849 11 Q CB 2.112 30.852 28.738 0.004 0.000 1.274 11 Q HN 0.615 nan 8.270 nan 0.000 0.449 12 L N 1.983 123.206 121.223 -0.001 0.000 2.309 12 L HA 0.452 4.906 4.340 0.189 0.000 0.282 12 L C -0.050 176.827 176.870 0.012 0.000 1.036 12 L CA -0.432 54.404 54.840 -0.006 0.000 0.806 12 L CB 0.971 43.017 42.059 -0.021 0.000 1.220 12 L HN 0.552 nan 8.230 nan 0.000 0.429 13 E N 3.611 123.832 120.200 0.035 0.000 2.621 13 E HA 0.312 4.775 4.350 0.189 0.000 0.263 13 E C -0.982 175.705 176.600 0.145 0.000 1.033 13 E CA -0.631 55.809 56.400 0.068 0.000 0.778 13 E CB 1.364 31.100 29.700 0.061 0.000 1.426 13 E HN 0.380 nan 8.360 nan 0.000 0.394 14 M N 1.311 120.984 119.600 0.122 0.000 2.249 14 M HA 0.080 4.674 4.480 0.189 0.000 0.340 14 M C 0.820 177.299 176.300 0.299 0.000 1.166 14 M CA 0.331 55.778 55.300 0.245 0.000 1.115 14 M CB 0.164 32.836 32.600 0.121 0.000 1.606 14 M HN 0.357 nan 8.290 nan 0.000 0.448 15 T N 1.747 116.550 114.554 0.415 0.000 2.860 15 T HA 0.094 4.557 4.350 0.189 0.000 0.299 15 T C 0.799 175.566 174.700 0.111 0.000 1.045 15 T CA -0.101 62.079 62.100 0.133 0.000 1.071 15 T CB 0.460 69.315 68.868 -0.021 0.000 0.985 15 T HN 0.528 nan 8.240 nan 0.000 0.537 16 Q N 1.660 121.501 119.800 0.069 0.000 2.172 16 Q HA 0.267 4.720 4.340 0.189 0.000 0.217 16 Q C -0.228 175.802 176.000 0.050 0.000 0.832 16 Q CA 0.071 55.908 55.803 0.056 0.000 1.010 16 Q CB 0.700 29.463 28.738 0.042 0.000 1.133 16 Q HN 0.474 nan 8.270 nan 0.000 0.489 17 K N 0.740 121.175 120.400 0.058 0.000 3.394 17 K HA 0.294 4.728 4.320 0.189 0.000 0.166 17 K C -2.850 173.805 176.600 0.092 0.000 1.063 17 K CA -1.528 54.796 56.287 0.062 0.000 0.764 17 K CB 0.624 33.159 32.500 0.058 0.000 0.870 17 K HN -0.122 nan 8.250 nan 0.000 0.556 18 P HA -0.071 nan 4.420 nan 0.000 0.266 18 P C -0.858 176.547 177.300 0.175 0.000 1.186 18 P CA 0.217 63.410 63.100 0.154 0.000 0.767 18 P CB 0.349 32.119 31.700 0.117 0.000 0.820 19 H N 1.402 120.601 119.070 0.216 0.000 2.463 19 H HA 0.321 4.990 4.556 0.189 0.000 0.332 19 H C -0.190 175.263 175.328 0.208 0.000 1.127 19 H CA -0.750 55.425 56.048 0.213 0.000 1.238 19 H CB 0.781 30.677 29.762 0.225 0.000 1.478 19 H HN 0.077 nan 8.280 nan 0.000 0.499 20 K N 3.217 123.464 120.400 -0.255 0.000 2.453 20 K HA 0.050 4.483 4.320 0.189 0.000 0.280 20 K C -0.117 176.501 176.600 0.032 0.000 1.045 20 K CA 0.177 56.383 56.287 -0.134 0.000 1.059 20 K CB -0.032 32.350 32.500 -0.197 0.000 0.901 20 K HN 0.446 nan 8.250 nan 0.000 0.475 21 K N 3.634 123.929 120.400 -0.174 0.000 2.258 21 K HA 0.118 4.552 4.320 0.189 0.000 0.264 21 K C -2.117 174.437 176.600 -0.076 0.000 1.007 21 K CA -1.595 54.505 56.287 -0.313 0.000 0.941 21 K CB 0.117 32.247 32.500 -0.616 0.000 0.966 21 K HN 0.317 nan 8.250 nan 0.000 0.480 22 P HA 0.005 nan 4.420 nan 0.000 0.264 22 P C -0.210 177.078 177.300 -0.020 0.000 1.236 22 P CA -0.012 63.104 63.100 0.026 0.000 0.811 22 P CB 0.369 32.102 31.700 0.055 0.000 0.840 23 G N 5.360 114.146 108.800 -0.024 0.000 2.583 23 G HA2 -0.073 4.001 3.960 0.189 0.000 0.230 23 G HA3 -0.073 4.001 3.960 0.189 0.000 0.230 23 G C -1.408 173.478 174.900 -0.024 0.000 1.249 23 G CA -0.826 44.254 45.100 -0.033 0.000 0.857 23 G HN 0.363 nan 8.290 nan 0.000 0.569 24 P HA -0.085 nan 4.420 nan 0.000 0.229 24 P C 1.536 178.830 177.300 -0.011 0.000 1.147 24 P CA 1.565 64.654 63.100 -0.018 0.000 0.766 24 P CB 0.173 31.861 31.700 -0.020 0.000 0.775 25 G N -1.343 107.451 108.800 -0.011 0.000 2.645 25 G HA2 -0.032 4.041 3.960 0.189 0.000 0.207 25 G HA3 -0.032 4.041 3.960 0.189 0.000 0.207 25 G C 0.323 175.219 174.900 -0.006 0.000 1.145 25 G CA -0.159 44.936 45.100 -0.008 0.000 0.831 25 G HN 0.094 nan 8.290 nan 0.000 0.563 26 E N 1.598 121.796 120.200 -0.004 0.000 2.900 26 E HA -0.024 4.439 4.350 0.189 0.000 0.259 26 E C -1.191 175.408 176.600 -0.001 0.000 0.918 26 E CA -0.603 55.797 56.400 0.000 0.000 0.960 26 E CB 0.796 30.500 29.700 0.008 0.000 0.908 26 E HN 0.128 nan 8.360 nan 0.000 0.511 27 P HA -0.152 nan 4.420 nan 0.000 0.211 27 P C 0.164 177.456 177.300 -0.014 0.000 1.181 27 P CA 0.959 64.051 63.100 -0.013 0.000 0.929 27 P CB 0.176 31.866 31.700 -0.016 0.000 0.789 28 L N -3.880 117.332 121.223 -0.017 0.000 3.458 28 L HA -0.097 4.356 4.340 0.189 0.000 0.458 28 L C -0.663 176.185 176.870 -0.037 0.000 1.273 28 L CA -0.720 54.104 54.840 -0.027 0.000 0.858 28 L CB -2.193 39.862 42.059 -0.007 0.000 1.910 28 L HN -0.182 nan 8.230 nan 0.000 0.733 29 V N 1.579 121.470 119.914 -0.039 0.000 2.450 29 V HA -0.047 4.186 4.120 0.189 0.000 0.281 29 V C 1.392 177.479 176.094 -0.011 0.000 1.019 29 V CA 0.914 63.205 62.300 -0.016 0.000 1.062 29 V CB 0.534 32.351 31.823 -0.010 0.000 0.979 29 V HN 0.463 nan 8.190 nan 0.000 0.477 30 F N 5.276 125.176 119.950 -0.084 0.000 2.886 30 F HA -0.365 4.251 4.527 0.149 0.000 0.279 30 F C 1.829 177.520 175.800 -0.181 0.000 1.329 30 F CA 2.489 60.426 58.000 -0.105 0.000 1.557 30 F CB -0.972 37.979 39.000 -0.083 0.000 0.721 30 F HN 0.546 nan 8.300 nan 0.000 0.542 31 G N -0.116 108.313 108.800 -0.618 0.000 4.084 31 G HA2 0.275 4.349 3.960 0.189 0.000 0.293 31 G HA3 0.275 4.349 3.960 0.189 0.000 0.293 31 G C 0.548 175.222 174.900 -0.376 0.000 1.303 31 G CA -0.193 44.481 45.100 -0.711 0.000 1.289 31 G HN 0.328 nan 8.290 nan 0.000 0.609 32 K N -0.158 120.032 120.400 -0.350 0.000 2.367 32 K HA 0.133 4.567 4.320 0.189 0.000 0.195 32 K C 0.327 176.778 176.600 -0.249 0.000 1.060 32 K CA 0.357 56.541 56.287 -0.172 0.000 1.022 32 K CB 0.885 33.342 32.500 -0.071 0.000 0.894 32 K HN 0.195 nan 8.250 nan 0.000 0.540 33 T N 1.638 115.887 114.554 -0.509 0.000 2.824 33 T HA 0.604 5.068 4.350 0.189 0.000 0.282 33 T C -0.673 173.535 174.700 -0.821 0.000 0.993 33 T CA -0.476 61.367 62.100 -0.429 0.000 0.967 33 T CB 0.927 69.672 68.868 -0.204 0.000 0.960 33 T HN -0.195 nan 8.240 nan 0.000 0.441 34 F N 1.182 120.823 119.950 -0.516 0.000 2.579 34 F HA 0.600 5.244 4.527 0.195 0.000 0.324 34 F C 1.299 176.456 175.800 -1.071 0.000 1.058 34 F CA -1.036 56.519 58.000 -0.743 0.000 0.944 34 F CB 1.406 39.751 39.000 -1.092 0.000 1.245 34 F HN 0.604 nan 8.300 nan 0.000 0.477 35 T N -2.980 110.995 114.554 -0.966 0.000 2.771 35 T HA 0.150 4.613 4.350 0.189 0.000 0.290 35 T C 0.622 174.692 174.700 -1.050 0.000 1.005 35 T CA -0.491 60.553 62.100 -1.760 0.000 0.944 35 T CB 0.619 68.675 68.868 -1.352 0.000 1.147 35 T HN 0.507 nan 8.240 nan 0.000 0.534 36 D N -0.028 119.908 120.400 -0.773 0.000 2.183 36 D HA 0.042 4.795 4.640 0.189 0.000 0.203 36 D C 0.395 176.408 176.300 -0.478 0.000 0.969 36 D CA 1.273 55.075 54.000 -0.331 0.000 0.842 36 D CB -0.041 40.759 40.800 0.000 0.000 0.957 36 D HN 0.623 nan 8.370 nan 0.000 0.484 37 H N -1.258 117.809 119.070 -0.004 0.000 2.737 37 H HA 0.567 5.235 4.556 0.187 0.000 0.358 37 H C 0.232 175.612 175.328 0.088 0.000 1.187 37 H CA -0.823 55.260 56.048 0.059 0.000 1.221 37 H CB 1.655 31.444 29.762 0.044 0.000 1.799 37 H HN -0.172 nan 8.280 nan 0.000 0.568 38 M N 0.495 120.193 119.600 0.164 0.000 2.569 38 M HA 0.507 5.101 4.480 0.189 0.000 0.279 38 M C -1.870 174.456 176.300 0.042 0.000 1.253 38 M CA -1.257 54.092 55.300 0.082 0.000 0.867 38 M CB 2.442 35.005 32.600 -0.062 0.000 1.727 38 M HN 0.421 nan 8.290 nan 0.000 0.467 39 L N 2.312 123.549 121.223 0.025 0.000 2.344 39 L HA 0.888 5.342 4.340 0.189 0.000 0.272 39 L C -1.203 175.653 176.870 -0.023 0.000 1.035 39 L CA -0.197 54.631 54.840 -0.021 0.000 0.807 39 L CB 1.943 43.969 42.059 -0.056 0.000 1.237 39 L HN 0.971 nan 8.230 nan 0.000 0.442 40 M N 4.394 123.949 119.600 -0.074 0.000 2.294 40 M HA 0.653 5.246 4.480 0.189 0.000 0.280 40 M C -2.159 174.066 176.300 -0.125 0.000 1.085 40 M CA -0.189 55.075 55.300 -0.059 0.000 0.969 40 M CB 1.849 34.413 32.600 -0.059 0.000 1.770 40 M HN 0.232 nan 8.290 nan 0.000 0.485 41 V N 3.440 123.283 119.914 -0.118 0.000 2.686 41 V HA 0.582 4.815 4.120 0.189 0.000 0.306 41 V C -0.719 175.478 176.094 0.172 0.000 1.065 41 V CA -0.732 61.488 62.300 -0.134 0.000 0.894 41 V CB 2.019 33.434 31.823 -0.680 0.000 1.004 41 V HN 0.872 nan 8.190 nan 0.000 0.424 42 E N 2.207 122.542 120.200 0.226 0.000 2.227 42 E HA 0.564 5.027 4.350 0.189 0.000 0.268 42 E C -1.556 175.250 176.600 0.343 0.000 0.990 42 E CA -0.621 55.928 56.400 0.248 0.000 0.856 42 E CB 2.662 32.431 29.700 0.116 0.000 1.159 42 E HN 0.663 nan 8.360 nan 0.000 0.401 43 W N 2.719 123.982 121.300 -0.061 0.000 2.998 43 W HA 0.315 5.090 4.660 0.191 0.000 0.335 43 W C -1.249 175.143 176.519 -0.213 0.000 1.110 43 W CA -0.228 56.925 57.345 -0.320 0.000 1.230 43 W CB 1.100 29.995 29.460 -0.941 0.000 1.405 43 W HN 0.704 nan 8.180 nan 0.000 0.493 44 N N 1.223 119.349 118.700 -0.957 0.000 3.439 44 N HA 0.204 5.058 4.740 0.189 0.000 0.313 44 N C -0.490 174.313 175.510 -1.179 0.000 1.598 44 N CA -0.427 52.099 53.050 -0.874 0.000 0.830 44 N CB 0.367 38.622 38.487 -0.387 0.000 1.849 44 N HN 0.289 nan 8.380 nan 0.000 0.598 45 D N -1.126 118.859 120.400 -0.692 0.000 2.644 45 D HA 0.081 4.834 4.640 0.189 0.000 0.252 45 D C -0.117 175.961 176.300 -0.370 0.000 1.254 45 D CA 0.278 53.969 54.000 -0.515 0.000 0.884 45 D CB -0.080 40.547 40.800 -0.287 0.000 1.034 45 D HN 0.426 nan 8.370 nan 0.000 0.473 46 K N -0.331 119.804 120.400 -0.441 0.000 2.582 46 K HA 0.377 4.810 4.320 0.189 0.000 0.204 46 K C 0.437 176.899 176.600 -0.230 0.000 1.221 46 K CA 0.303 56.439 56.287 -0.253 0.000 1.048 46 K CB 1.275 33.665 32.500 -0.183 0.000 1.011 46 K HN 0.315 nan 8.250 nan 0.000 0.597 47 G N 0.326 108.871 108.800 -0.426 0.000 2.681 47 G HA2 -0.254 3.819 3.960 0.189 0.000 0.220 47 G HA3 -0.254 3.819 3.960 0.189 0.000 0.220 47 G C -0.875 173.913 174.900 -0.187 0.000 1.353 47 G CA -0.497 44.470 45.100 -0.222 0.000 0.872 47 G HN 0.119 nan 8.290 nan 0.000 0.557 48 W N 0.684 122.154 121.300 0.285 0.000 2.170 48 W HA 0.507 5.282 4.660 0.191 0.000 0.336 48 W C 1.235 177.859 176.519 0.176 0.000 1.283 48 W CA 0.639 58.201 57.345 0.362 0.000 1.224 48 W CB 0.693 30.498 29.460 0.575 0.000 1.132 48 W HN 0.909 nan 8.180 nan 0.000 0.571 49 G N 0.744 109.776 108.800 0.387 0.000 2.509 49 G HA2 0.250 4.324 3.960 0.189 0.000 0.269 49 G HA3 0.250 4.324 3.960 0.189 0.000 0.269 49 G C -0.873 174.152 174.900 0.209 0.000 1.416 49 G CA -0.770 44.452 45.100 0.204 0.000 1.052 49 G HN 0.479 nan 8.290 nan 0.000 0.542 50 Q N 0.954 120.821 119.800 0.111 0.000 2.293 50 Q HA 0.256 4.709 4.340 0.189 0.000 0.251 50 Q C -2.066 173.930 176.000 -0.007 0.000 0.930 50 Q CA -1.454 54.394 55.803 0.075 0.000 0.893 50 Q CB 1.706 30.475 28.738 0.052 0.000 1.215 50 Q HN 0.325 nan 8.270 nan 0.000 0.425 51 P HA 0.106 nan 4.420 nan 0.000 0.275 51 P C -1.323 175.917 177.300 -0.101 0.000 1.228 51 P CA -0.145 62.825 63.100 -0.215 0.000 0.786 51 P CB 0.765 32.300 31.700 -0.276 0.000 0.927 52 R N 1.723 122.161 120.500 -0.102 0.000 2.566 52 R HA 0.584 5.037 4.340 0.189 0.000 0.271 52 R C -0.967 175.309 176.300 -0.039 0.000 1.071 52 R CA -0.930 55.139 56.100 -0.050 0.000 0.915 52 R CB 0.918 31.200 30.300 -0.030 0.000 1.228 52 R HN 0.259 nan 8.270 nan 0.000 0.449 53 I N 3.899 124.459 120.570 -0.017 0.000 2.371 53 I HA 0.152 4.435 4.170 0.189 0.000 0.290 53 I C 0.113 176.260 176.117 0.049 0.000 1.028 53 I CA -0.222 61.084 61.300 0.010 0.000 1.345 53 I CB 1.412 39.408 38.000 -0.007 0.000 1.407 53 I HN 0.708 nan 8.210 nan 0.000 0.501 54 Q N 6.885 126.732 119.800 0.079 0.000 2.495 54 Q HA 0.628 5.081 4.340 0.189 0.000 0.287 54 Q C -2.915 173.158 176.000 0.122 0.000 1.078 54 Q CA -2.358 53.498 55.803 0.089 0.000 0.793 54 Q CB 1.890 30.629 28.738 0.002 0.000 1.459 54 Q HN 0.195 nan 8.270 nan 0.000 0.422 55 P HA -0.008 nan 4.420 nan 0.000 0.269 55 P C -1.010 176.249 177.300 -0.068 0.000 1.209 55 P CA -0.058 62.992 63.100 -0.082 0.000 0.776 55 P CB 0.199 31.866 31.700 -0.055 0.000 0.876 56 F N 3.621 123.432 119.950 -0.232 0.000 2.602 56 F HA 0.047 4.685 4.527 0.186 0.000 0.385 56 F C 0.829 176.515 175.800 -0.190 0.000 1.063 56 F CA 1.177 59.051 58.000 -0.211 0.000 1.233 56 F CB 0.150 39.002 39.000 -0.247 0.000 1.067 56 F HN 0.308 nan 8.300 nan 0.000 0.564 57 Q N 3.769 123.258 119.800 -0.519 0.000 2.575 57 Q HA 0.384 4.837 4.340 0.189 0.000 0.290 57 Q C -1.397 174.324 176.000 -0.465 0.000 0.963 57 Q CA -1.404 54.199 55.803 -0.333 0.000 0.783 57 Q CB 0.917 29.526 28.738 -0.214 0.000 1.467 57 Q HN 0.458 nan 8.270 nan 0.000 0.402 58 N N 0.395 118.916 118.700 -0.297 0.000 2.340 58 N HA 0.278 5.131 4.740 0.189 0.000 0.236 58 N C -0.624 174.696 175.510 -0.318 0.000 1.296 58 N CA 0.197 53.071 53.050 -0.295 0.000 0.896 58 N CB 0.356 38.733 38.487 -0.184 0.000 1.127 58 N HN 0.438 nan 8.380 nan 0.000 0.442 59 L N 0.659 121.693 121.223 -0.314 0.000 2.309 59 L HA 0.335 4.789 4.340 0.189 0.000 0.282 59 L C 0.231 176.994 176.870 -0.180 0.000 1.036 59 L CA -0.540 54.125 54.840 -0.292 0.000 0.806 59 L CB 1.406 43.251 42.059 -0.356 0.000 1.220 59 L HN 0.298 nan 8.230 nan 0.000 0.429 60 T N 4.331 118.803 114.554 -0.137 0.000 2.753 60 T HA 0.544 5.007 4.350 0.189 0.000 0.297 60 T C -0.426 174.240 174.700 -0.055 0.000 0.981 60 T CA -0.394 61.653 62.100 -0.088 0.000 0.956 60 T CB 0.692 69.516 68.868 -0.073 0.000 0.936 60 T HN 0.055 nan 8.240 nan 0.000 0.463 61 L N 3.154 124.352 121.223 -0.041 0.000 2.365 61 L HA 0.387 4.840 4.340 0.189 0.000 0.273 61 L C 0.257 177.152 176.870 0.041 0.000 1.000 61 L CA -1.038 53.806 54.840 0.008 0.000 0.819 61 L CB 1.334 43.393 42.059 -0.000 0.000 1.284 61 L HN 0.649 nan 8.230 nan 0.000 0.418 62 H N 4.801 123.867 119.070 -0.007 0.000 2.886 62 H HA 0.110 4.779 4.556 0.188 0.000 0.329 62 H C -1.751 173.591 175.328 0.023 0.000 1.044 62 H CA -1.198 54.852 56.048 0.003 0.000 1.456 62 H CB 1.374 31.139 29.762 0.005 0.000 1.464 62 H HN 0.367 nan 8.280 nan 0.000 0.573 63 P HA -0.162 nan 4.420 nan 0.000 0.218 63 P C 0.599 178.075 177.300 0.293 0.000 1.147 63 P CA 2.017 65.144 63.100 0.045 0.000 0.827 63 P CB 0.167 31.818 31.700 -0.080 0.000 0.778 64 A N -1.559 121.548 122.820 0.478 0.000 2.275 64 A HA 0.134 4.567 4.320 0.189 0.000 0.212 64 A C 1.073 178.754 177.584 0.162 0.000 1.201 64 A CA -0.032 52.157 52.037 0.253 0.000 0.843 64 A CB -0.784 18.287 19.000 0.119 0.000 0.873 64 A HN 0.121 nan 8.150 nan 0.000 0.492 65 S N 1.177 117.026 115.700 0.248 0.000 2.673 65 S HA 0.043 4.626 4.470 0.189 0.000 0.308 65 S C 1.634 176.329 174.600 0.160 0.000 1.246 65 S CA 0.420 58.710 58.200 0.151 0.000 1.077 65 S CB 0.151 63.425 63.200 0.124 0.000 0.814 65 S HN 0.756 nan 8.310 nan 0.000 0.503 66 S N 3.752 119.501 115.700 0.081 0.000 2.440 66 S HA -0.145 4.438 4.470 0.189 0.000 0.238 66 S C 1.971 176.603 174.600 0.053 0.000 1.010 66 S CA 1.078 59.309 58.200 0.052 0.000 0.972 66 S CB -0.696 62.600 63.200 0.159 0.000 0.774 66 S HN 0.963 nan 8.310 nan 0.000 0.501 67 S N 1.715 117.456 115.700 0.068 0.000 2.447 67 S HA 0.125 4.709 4.470 0.189 0.000 0.233 67 S C 1.572 176.181 174.600 0.015 0.000 1.006 67 S CA 0.676 58.912 58.200 0.061 0.000 0.957 67 S CB -0.612 62.635 63.200 0.078 0.000 0.773 67 S HN 0.576 nan 8.310 nan 0.000 0.507 68 L N -0.514 120.691 121.223 -0.029 0.000 2.556 68 L HA 0.293 4.747 4.340 0.189 0.000 0.226 68 L C 2.448 179.126 176.870 -0.320 0.000 1.089 68 L CA 0.334 55.084 54.840 -0.150 0.000 0.864 68 L CB -0.217 41.731 42.059 -0.187 0.000 1.067 68 L HN 0.368 nan 8.230 nan 0.000 0.477 69 H N -1.365 117.514 119.070 -0.318 0.000 2.460 69 H HA 0.121 4.790 4.556 0.189 0.000 0.297 69 H C 0.562 175.578 175.328 -0.520 0.000 1.023 69 H CA 0.873 56.586 56.048 -0.558 0.000 1.321 69 H CB 0.725 29.845 29.762 -1.069 0.000 1.455 69 H HN 0.201 nan 8.280 nan 0.000 0.539 70 Y N 0.414 120.816 120.300 0.169 0.000 2.720 70 Y HA 0.268 4.931 4.550 0.188 0.000 0.268 70 Y C 0.966 176.913 175.900 0.078 0.000 1.142 70 Y CA -0.852 57.311 58.100 0.105 0.000 1.193 70 Y CB 0.356 38.867 38.460 0.085 0.000 1.176 70 Y HN -0.056 nan 8.280 nan 0.000 0.542 71 S N 0.921 116.698 115.700 0.128 0.000 3.559 71 S HA -0.212 4.372 4.470 0.189 0.000 0.369 71 S C -0.025 174.642 174.600 0.112 0.000 0.987 71 S CA 0.073 58.337 58.200 0.107 0.000 1.187 71 S CB -1.362 61.906 63.200 0.114 0.000 0.914 71 S HN 0.502 nan 8.310 nan 0.000 0.480 72 L N 2.511 123.802 121.223 0.114 0.000 2.395 72 L HA 0.297 4.750 4.340 0.189 0.000 0.268 72 L C 0.583 177.504 176.870 0.085 0.000 1.223 72 L CA 0.132 55.031 54.840 0.098 0.000 1.093 72 L CB -0.283 41.841 42.059 0.109 0.000 1.349 72 L HN 0.592 nan 8.230 nan 0.000 0.427 73 Q N 3.744 123.596 119.800 0.087 0.000 2.426 73 Q HA 0.738 5.191 4.340 0.189 0.000 0.278 73 Q C -1.658 174.417 176.000 0.127 0.000 1.007 73 Q CA -1.090 54.773 55.803 0.100 0.000 0.850 73 Q CB 2.660 31.460 28.738 0.104 0.000 1.427 73 Q HN 0.220 nan 8.270 nan 0.000 0.391 74 L N -1.097 120.209 121.223 0.138 0.000 2.600 74 L HA 0.864 5.318 4.340 0.189 0.000 0.257 74 L C -1.421 175.578 176.870 0.216 0.000 1.048 74 L CA -0.945 53.992 54.840 0.163 0.000 0.869 74 L CB 1.227 43.313 42.059 0.045 0.000 1.482 74 L HN 0.934 nan 8.230 nan 0.000 0.408 75 F N -1.669 118.246 119.950 -0.057 0.000 2.779 75 F HA 0.921 5.555 4.527 0.178 0.000 0.316 75 F C -0.913 174.840 175.800 -0.078 0.000 1.164 75 F CA -0.616 57.321 58.000 -0.106 0.000 0.924 75 F CB 1.307 40.236 39.000 -0.119 0.000 1.348 75 F HN 0.566 nan 8.300 nan 0.000 0.467 76 E N -0.182 119.978 120.200 -0.066 0.000 2.392 76 E HA 0.680 5.143 4.350 0.189 0.000 0.269 76 E C -1.287 175.286 176.600 -0.046 0.000 0.924 76 E CA -0.956 55.344 56.400 -0.168 0.000 0.784 76 E CB 2.237 31.850 29.700 -0.145 0.000 1.292 76 E HN 1.073 nan 8.360 nan 0.000 0.447 77 G N 1.365 110.121 108.800 -0.074 0.000 2.739 77 G HA2 0.625 4.698 3.960 0.189 0.000 0.291 77 G HA3 0.625 4.698 3.960 0.189 0.000 0.291 77 G C -0.513 174.310 174.900 -0.128 0.000 1.478 77 G CA -0.520 44.520 45.100 -0.100 0.000 1.062 77 G HN 0.305 nan 8.290 nan 0.000 0.532 78 M N 0.557 119.941 119.600 -0.361 0.000 2.683 78 M HA 0.706 5.299 4.480 0.189 0.000 0.274 78 M C -1.386 174.784 176.300 -0.218 0.000 1.272 78 M CA -1.139 54.061 55.300 -0.167 0.000 0.833 78 M CB 2.426 34.925 32.600 -0.167 0.000 1.708 78 M HN 0.179 nan 8.290 nan 0.000 0.463 79 K N 0.590 120.912 120.400 -0.130 0.000 2.318 79 K HA 0.881 5.314 4.320 0.189 0.000 0.249 79 K C -1.371 174.951 176.600 -0.463 0.000 0.942 79 K CA -0.860 55.224 56.287 -0.338 0.000 0.808 79 K CB 2.646 34.823 32.500 -0.539 0.000 1.189 79 K HN 0.830 nan 8.250 nan 0.000 0.428 80 A N 2.485 124.984 122.820 -0.534 0.000 2.342 80 A HA 0.787 5.220 4.320 0.189 0.000 0.323 80 A C -1.324 175.941 177.584 -0.532 0.000 1.125 80 A CA -0.610 51.231 52.037 -0.325 0.000 0.785 80 A CB 0.331 19.252 19.000 -0.132 0.000 1.221 80 A HN 0.550 nan 8.150 nan 0.000 0.463 81 F N 0.619 120.526 119.950 -0.072 0.000 2.551 81 F HA 0.588 5.110 4.527 -0.009 0.000 0.316 81 F C 0.241 176.003 175.800 -0.063 0.000 1.089 81 F CA -0.676 57.229 58.000 -0.158 0.000 0.915 81 F CB 2.426 41.115 39.000 -0.518 0.000 1.186 81 F HN 0.541 nan 8.300 nan 0.000 0.456 82 K N 1.541 122.067 120.400 0.210 0.000 2.240 82 K HA 0.665 5.098 4.320 0.189 0.000 0.271 82 K C 0.162 176.925 176.600 0.272 0.000 1.018 82 K CA -0.356 56.045 56.287 0.191 0.000 0.874 82 K CB 1.068 33.660 32.500 0.153 0.000 1.098 82 K HN 0.835 nan 8.250 nan 0.000 0.458 83 G N 2.499 111.430 108.800 0.218 0.000 2.588 83 G HA2 0.044 4.118 3.960 0.189 0.000 0.281 83 G HA3 0.044 4.118 3.960 0.189 0.000 0.281 83 G C 0.435 175.433 174.900 0.163 0.000 1.236 83 G CA -0.600 44.644 45.100 0.239 0.000 0.969 83 G HN 0.805 nan 8.290 nan 0.000 0.504 84 K N -0.104 120.372 120.400 0.128 0.000 2.211 84 K HA -0.123 4.310 4.320 0.189 0.000 0.204 84 K C 0.831 177.469 176.600 0.065 0.000 1.047 84 K CA 1.602 57.936 56.287 0.079 0.000 0.935 84 K CB -0.127 32.406 32.500 0.054 0.000 0.728 84 K HN 0.536 nan 8.250 nan 0.000 0.452 85 D N 1.497 121.938 120.400 0.068 0.000 2.370 85 D HA -0.036 4.717 4.640 0.189 0.000 0.230 85 D C -0.166 176.167 176.300 0.054 0.000 1.143 85 D CA -0.154 53.878 54.000 0.052 0.000 0.834 85 D CB -0.141 40.688 40.800 0.048 0.000 0.944 85 D HN 0.266 nan 8.370 nan 0.000 0.504 86 Q N -1.468 118.372 119.800 0.066 0.000 2.426 86 Q HA -0.319 4.134 4.340 0.189 0.000 0.254 86 Q C -0.268 175.769 176.000 0.062 0.000 1.017 86 Q CA 0.994 56.836 55.803 0.065 0.000 1.083 86 Q CB -1.668 27.097 28.738 0.045 0.000 1.552 86 Q HN 0.515 nan 8.270 nan 0.000 0.532 87 Q N 0.597 120.436 119.800 0.066 0.000 2.267 87 Q HA 0.460 4.914 4.340 0.189 0.000 0.255 87 Q C -0.867 175.177 176.000 0.073 0.000 0.923 87 Q CA -0.325 55.512 55.803 0.056 0.000 0.925 87 Q CB 1.430 30.197 28.738 0.048 0.000 1.195 87 Q HN 0.121 nan 8.270 nan 0.000 0.417 88 V N 5.304 125.254 119.914 0.061 0.000 2.539 88 V HA 0.593 4.826 4.120 0.189 0.000 0.292 88 V C -0.017 176.119 176.094 0.071 0.000 1.045 88 V CA -0.516 61.828 62.300 0.073 0.000 0.945 88 V CB 1.452 33.311 31.823 0.060 0.000 0.993 88 V HN 0.806 nan 8.190 nan 0.000 0.464 89 R N 3.199 123.768 120.500 0.115 0.000 2.651 89 R HA 0.646 5.099 4.340 0.189 0.000 0.278 89 R C -1.423 175.003 176.300 0.210 0.000 1.010 89 R CA -0.691 55.497 56.100 0.146 0.000 0.896 89 R CB 2.054 32.453 30.300 0.165 0.000 1.211 89 R HN 0.585 nan 8.270 nan 0.000 0.456 90 L N 2.277 123.617 121.223 0.195 0.000 2.375 90 L HA 0.477 4.930 4.340 0.189 0.000 0.268 90 L C -0.500 176.503 176.870 0.222 0.000 1.058 90 L CA -0.656 54.275 54.840 0.151 0.000 0.803 90 L CB 0.820 42.901 42.059 0.036 0.000 1.212 90 L HN 0.503 nan 8.230 nan 0.000 0.451 91 F N 2.794 122.783 119.950 0.065 0.000 2.334 91 F HA 0.352 5.014 4.527 0.224 0.000 0.367 91 F C 0.535 176.261 175.800 -0.124 0.000 1.115 91 F CA -0.900 57.136 58.000 0.061 0.000 1.116 91 F CB -0.086 39.028 39.000 0.189 0.000 1.230 91 F HN 0.432 nan 8.300 nan 0.000 0.484 92 R N 4.405 124.504 120.500 -0.669 0.000 3.225 92 R HA -0.194 4.259 4.340 0.189 0.000 0.245 92 R C -2.152 173.765 176.300 -0.638 0.000 0.928 92 R CA 0.448 56.153 56.100 -0.659 0.000 0.632 92 R CB -1.479 28.259 30.300 -0.936 0.000 1.038 92 R HN 0.468 nan 8.270 nan 0.000 0.461 93 P HA -0.199 nan 4.420 nan 0.000 0.218 93 P C 1.133 178.066 177.300 -0.612 0.000 1.146 93 P CA 1.127 63.768 63.100 -0.765 0.000 0.813 93 P CB -0.131 30.975 31.700 -0.990 0.000 0.778 94 W N -0.416 120.742 121.300 -0.237 0.000 2.355 94 W HA -0.067 4.720 4.660 0.212 0.000 0.309 94 W C 2.028 178.447 176.519 -0.166 0.000 1.206 94 W CA 0.645 57.873 57.345 -0.194 0.000 1.284 94 W CB -1.607 27.756 29.460 -0.162 0.000 1.145 94 W HN -0.014 nan 8.180 nan 0.000 0.502 95 L N 0.647 121.897 121.223 0.046 0.000 2.127 95 L HA -0.248 4.206 4.340 0.189 0.000 0.211 95 L C 2.285 179.109 176.870 -0.077 0.000 1.089 95 L CA 1.175 55.989 54.840 -0.043 0.000 0.757 95 L CB -0.857 41.131 42.059 -0.118 0.000 0.899 95 L HN 0.049 nan 8.230 nan 0.000 0.434 96 N N -0.472 118.159 118.700 -0.116 0.000 2.171 96 N HA -0.113 4.740 4.740 0.189 0.000 0.184 96 N C 1.904 177.369 175.510 -0.076 0.000 1.021 96 N CA 1.159 54.140 53.050 -0.115 0.000 0.854 96 N CB -0.040 38.355 38.487 -0.154 0.000 0.994 96 N HN 0.255 nan 8.380 nan 0.000 0.426 97 M N 1.359 120.920 119.600 -0.066 0.000 2.108 97 M HA -0.125 4.468 4.480 0.189 0.000 0.261 97 M C 1.309 177.619 176.300 0.017 0.000 1.066 97 M CA 1.320 56.624 55.300 0.007 0.000 1.107 97 M CB -1.112 31.494 32.600 0.011 0.000 1.356 97 M HN 0.022 nan 8.290 nan 0.000 0.406 98 D N -0.187 120.206 120.400 -0.012 0.000 2.106 98 D HA -0.187 4.567 4.640 0.189 0.000 0.191 98 D C 2.099 178.375 176.300 -0.040 0.000 0.997 98 D CA 1.344 55.324 54.000 -0.033 0.000 0.834 98 D CB -0.397 40.383 40.800 -0.034 0.000 0.956 98 D HN 0.320 nan 8.370 nan 0.000 0.448 99 R N -0.026 120.448 120.500 -0.044 0.000 2.091 99 R HA -0.097 4.356 4.340 0.189 0.000 0.238 99 R C 2.386 178.676 176.300 -0.018 0.000 1.136 99 R CA 1.177 57.250 56.100 -0.047 0.000 0.959 99 R CB -0.258 29.996 30.300 -0.077 0.000 0.856 99 R HN 0.165 nan 8.270 nan 0.000 0.437 100 M N 0.059 119.654 119.600 -0.007 0.000 2.080 100 M HA -0.200 4.393 4.480 0.189 0.000 0.260 100 M C 1.889 178.220 176.300 0.051 0.000 1.068 100 M CA 1.525 56.850 55.300 0.041 0.000 1.109 100 M CB -0.130 32.541 32.600 0.117 0.000 1.342 100 M HN 0.261 nan 8.290 nan 0.000 0.405 101 L N 0.686 121.901 121.223 -0.014 0.000 2.042 101 L HA -0.214 4.239 4.340 0.189 0.000 0.210 101 L C 2.423 179.229 176.870 -0.107 0.000 1.076 101 L CA 1.916 56.642 54.840 -0.190 0.000 0.749 101 L CB -0.763 41.120 42.059 -0.294 0.000 0.893 101 L HN 0.296 nan 8.230 nan 0.000 0.432 102 R N -1.454 119.030 120.500 -0.027 0.000 2.081 102 R HA -0.101 4.352 4.340 0.189 0.000 0.235 102 R C 2.213 178.571 176.300 0.097 0.000 1.131 102 R CA 1.484 57.621 56.100 0.061 0.000 0.960 102 R CB -0.439 29.932 30.300 0.119 0.000 0.856 102 R HN 0.382 nan 8.270 nan 0.000 0.436 103 S N 1.058 116.822 115.700 0.107 0.000 2.368 103 S HA -0.137 4.447 4.470 0.189 0.000 0.225 103 S C 2.151 176.686 174.600 -0.109 0.000 1.030 103 S CA 1.178 59.383 58.200 0.009 0.000 0.999 103 S CB -0.228 62.994 63.200 0.037 0.000 0.844 103 S HN 0.461 nan 8.310 nan 0.000 0.459 104 A N 1.919 124.708 122.820 -0.052 0.000 1.948 104 A HA -0.138 4.295 4.320 0.189 0.000 0.220 104 A C 2.065 179.576 177.584 -0.122 0.000 1.177 104 A CA 1.615 53.617 52.037 -0.058 0.000 0.636 104 A CB -0.538 18.448 19.000 -0.024 0.000 0.815 104 A HN 0.373 nan 8.150 nan 0.000 0.449 105 M N -1.422 118.094 119.600 -0.141 0.000 2.288 105 M HA 0.035 4.629 4.480 0.189 0.000 0.266 105 M C 1.998 178.184 176.300 -0.191 0.000 1.072 105 M CA 1.225 56.437 55.300 -0.147 0.000 1.132 105 M CB -1.211 31.321 32.600 -0.114 0.000 1.386 105 M HN 0.393 nan 8.290 nan 0.000 0.432 106 R N 1.109 121.420 120.500 -0.315 0.000 2.148 106 R HA 0.041 4.495 4.340 0.189 0.000 0.227 106 R C 1.396 177.528 176.300 -0.281 0.000 1.103 106 R CA 1.142 56.977 56.100 -0.442 0.000 0.983 106 R CB -0.624 29.043 30.300 -1.054 0.000 0.874 106 R HN 0.413 nan 8.270 nan 0.000 0.451 107 L N -0.874 120.223 121.223 -0.210 0.000 2.818 107 L HA 0.141 4.594 4.340 0.189 0.000 0.243 107 L C 0.079 176.892 176.870 -0.095 0.000 1.185 107 L CA -0.290 54.474 54.840 -0.125 0.000 0.988 107 L CB 0.090 42.097 42.059 -0.087 0.000 1.292 107 L HN 0.155 nan 8.230 nan 0.000 0.519 108 C N 0.485 119.718 119.300 -0.112 0.000 4.356 108 C HA -0.199 4.374 4.460 0.189 0.000 0.296 108 C C 1.020 175.930 174.990 -0.134 0.000 1.424 108 C CA -0.003 58.954 59.018 -0.102 0.000 2.000 108 C CB -3.162 24.538 27.740 -0.067 0.000 1.262 108 C HN 0.400 nan 8.230 nan 0.000 0.789 109 L N 1.931 123.062 121.223 -0.153 0.000 2.421 109 L HA 0.469 4.923 4.340 0.189 0.000 0.263 109 L C -1.183 175.485 176.870 -0.337 0.000 1.122 109 L CA -1.494 53.211 54.840 -0.225 0.000 0.804 109 L CB 0.531 42.517 42.059 -0.121 0.000 1.150 109 L HN 0.045 nan 8.230 nan 0.000 0.457 110 P HA 0.048 nan 4.420 nan 0.000 0.268 110 P C -0.786 176.423 177.300 -0.151 0.000 1.205 110 P CA -0.318 62.358 63.100 -0.706 0.000 0.771 110 P CB 0.991 31.527 31.700 -1.940 0.000 0.858 111 S N 2.477 118.126 115.700 -0.085 0.000 2.655 111 S HA 0.773 5.357 4.470 0.189 0.000 0.265 111 S C -0.108 174.574 174.600 0.137 0.000 1.240 111 S CA -0.322 57.796 58.200 -0.137 0.000 0.986 111 S CB 0.170 63.252 63.200 -0.197 0.000 0.985 111 S HN 0.547 nan 8.310 nan 0.000 0.562 112 F N -2.547 117.421 119.950 0.029 0.000 2.817 112 F HA 0.604 5.243 4.527 0.186 0.000 0.317 112 F C -1.922 173.707 175.800 -0.286 0.000 1.168 112 F CA -1.486 56.379 58.000 -0.225 0.000 0.911 112 F CB 0.108 38.764 39.000 -0.575 0.000 1.337 112 F HN 0.325 nan 8.300 nan 0.000 0.464 113 D N 1.818 122.142 120.400 -0.127 0.000 2.316 113 D HA 0.227 4.980 4.640 0.189 0.000 0.245 113 D C 0.880 177.198 176.300 0.029 0.000 1.171 113 D CA -0.363 53.579 54.000 -0.097 0.000 0.856 113 D CB 1.774 42.492 40.800 -0.137 0.000 1.090 113 D HN 0.699 nan 8.370 nan 0.000 0.476 114 K N 1.562 121.996 120.400 0.056 0.000 2.113 114 K HA -0.183 4.250 4.320 0.189 0.000 0.208 114 K C 1.277 177.897 176.600 0.033 0.000 1.047 114 K CA 0.748 57.104 56.287 0.115 0.000 0.928 114 K CB -0.102 32.437 32.500 0.064 0.000 0.716 114 K HN 0.187 nan 8.250 nan 0.000 0.446 115 L N 2.059 123.289 121.223 0.011 0.000 2.093 115 L HA -0.095 4.358 4.340 0.189 0.000 0.208 115 L C 2.413 179.279 176.870 -0.005 0.000 1.085 115 L CA 1.641 56.490 54.840 0.014 0.000 0.755 115 L CB -0.596 41.481 42.059 0.030 0.000 0.904 115 L HN 0.190 nan 8.230 nan 0.000 0.435 116 E N -0.775 119.399 120.200 -0.044 0.000 2.072 116 E HA -0.190 4.274 4.350 0.189 0.000 0.191 116 E C 2.204 178.796 176.600 -0.014 0.000 0.985 116 E CA 0.839 57.208 56.400 -0.051 0.000 0.801 116 E CB -0.412 29.184 29.700 -0.174 0.000 0.750 116 E HN 0.281 nan 8.360 nan 0.000 0.452 117 L N 1.085 122.269 121.223 -0.065 0.000 2.056 117 L HA -0.113 4.340 4.340 0.189 0.000 0.207 117 L C 2.277 179.107 176.870 -0.067 0.000 1.078 117 L CA 1.179 55.990 54.840 -0.048 0.000 0.749 117 L CB -0.732 41.195 42.059 -0.220 0.000 0.901 117 L HN 0.087 nan 8.230 nan 0.000 0.433 118 L N -0.054 121.112 121.223 -0.094 0.000 2.012 118 L HA -0.216 4.237 4.340 0.189 0.000 0.210 118 L C 2.520 179.350 176.870 -0.067 0.000 1.073 118 L CA 2.257 56.992 54.840 -0.174 0.000 0.748 118 L CB -1.007 40.861 42.059 -0.318 0.000 0.891 118 L HN 0.522 nan 8.230 nan 0.000 0.431 119 E N -0.855 119.356 120.200 0.019 0.000 2.051 119 E HA -0.212 4.251 4.350 0.189 0.000 0.192 119 E C 2.251 178.893 176.600 0.071 0.000 0.991 119 E CA 2.018 58.482 56.400 0.106 0.000 0.799 119 E CB -0.758 29.005 29.700 0.104 0.000 0.748 119 E HN 0.601 nan 8.360 nan 0.000 0.449 120 C N 0.124 119.448 119.300 0.039 0.000 2.413 120 C HA -0.093 4.480 4.460 0.189 0.000 0.276 120 C C 2.664 177.653 174.990 -0.001 0.000 1.248 120 C CA 0.844 59.873 59.018 0.018 0.000 1.742 120 C CB -1.057 26.689 27.740 0.010 0.000 2.017 120 C HN 0.490 nan 8.230 nan 0.000 0.481 121 I N 0.170 120.728 120.570 -0.020 0.000 2.226 121 I HA -0.201 4.082 4.170 0.189 0.000 0.245 121 I C 2.870 178.999 176.117 0.020 0.000 1.100 121 I CA 1.376 62.658 61.300 -0.030 0.000 1.374 121 I CB -0.571 37.380 38.000 -0.082 0.000 1.057 121 I HN 0.324 nan 8.210 nan 0.000 0.413 122 R N 0.749 121.295 120.500 0.077 0.000 2.120 122 R HA -0.155 4.299 4.340 0.189 0.000 0.234 122 R C 2.388 178.732 176.300 0.074 0.000 1.123 122 R CA 1.168 57.350 56.100 0.137 0.000 0.975 122 R CB 0.019 30.482 30.300 0.272 0.000 0.866 122 R HN 0.211 nan 8.270 nan 0.000 0.446 123 R N 0.442 120.974 120.500 0.053 0.000 2.090 123 R HA -0.093 4.360 4.340 0.189 0.000 0.228 123 R C 2.213 178.520 176.300 0.012 0.000 1.110 123 R CA 0.703 56.820 56.100 0.028 0.000 0.973 123 R CB -0.900 29.411 30.300 0.020 0.000 0.869 123 R HN 0.245 nan 8.270 nan 0.000 0.440 124 L N 0.957 122.187 121.223 0.011 0.000 2.027 124 L HA -0.032 4.421 4.340 0.189 0.000 0.206 124 L C 2.112 179.001 176.870 0.032 0.000 1.074 124 L CA 1.536 56.383 54.840 0.013 0.000 0.745 124 L CB -0.381 41.686 42.059 0.013 0.000 0.898 124 L HN 0.021 nan 8.230 nan 0.000 0.433 125 I N -0.402 120.188 120.570 0.034 0.000 2.286 125 I HA -0.284 4.000 4.170 0.189 0.000 0.248 125 I C 2.522 178.676 176.117 0.062 0.000 1.115 125 I CA 1.561 62.889 61.300 0.048 0.000 1.392 125 I CB -0.439 37.582 38.000 0.035 0.000 1.065 125 I HN 0.460 nan 8.210 nan 0.000 0.418 126 E N 1.107 121.333 120.200 0.044 0.000 2.049 126 E HA -0.229 4.234 4.350 0.189 0.000 0.198 126 E C 2.324 178.946 176.600 0.038 0.000 1.007 126 E CA 1.832 58.254 56.400 0.036 0.000 0.809 126 E CB 0.054 29.767 29.700 0.022 0.000 0.749 126 E HN 0.245 nan 8.360 nan 0.000 0.450 127 V N 1.420 121.341 119.914 0.013 0.000 2.392 127 V HA -0.212 4.021 4.120 0.189 0.000 0.249 127 V C 1.054 177.191 176.094 0.071 0.000 1.059 127 V CA 2.051 64.335 62.300 -0.027 0.000 1.051 127 V CB -0.263 31.466 31.823 -0.157 0.000 0.658 127 V HN 0.283 nan 8.190 nan 0.000 0.455 128 D N -0.817 119.679 120.400 0.159 0.000 2.559 128 D HA 0.073 4.826 4.640 0.189 0.000 0.234 128 D C 1.834 178.321 176.300 0.311 0.000 1.226 128 D CA -0.057 54.158 54.000 0.359 0.000 0.830 128 D CB 0.147 41.162 40.800 0.360 0.000 1.028 128 D HN 0.569 nan 8.370 nan 0.000 0.492 129 K N 0.371 120.872 120.400 0.169 0.000 2.189 129 K HA -0.220 4.213 4.320 0.189 0.000 0.207 129 K C 0.571 177.237 176.600 0.110 0.000 1.046 129 K CA 1.256 57.614 56.287 0.117 0.000 0.928 129 K CB 0.009 32.551 32.500 0.070 0.000 0.720 129 K HN -0.110 nan 8.250 nan 0.000 0.458 130 D N 0.265 120.719 120.400 0.090 0.000 2.264 130 D HA -0.099 4.654 4.640 0.189 0.000 0.208 130 D C 1.313 177.562 176.300 -0.085 0.000 0.966 130 D CA 0.854 54.833 54.000 -0.035 0.000 0.864 130 D CB -0.281 40.440 40.800 -0.132 0.000 0.933 130 D HN 0.441 nan 8.370 nan 0.000 0.499 131 W N 0.889 122.206 121.300 0.027 0.000 2.699 131 W HA 0.041 4.811 4.660 0.182 0.000 0.249 131 W C 0.531 177.052 176.519 0.004 0.000 1.280 131 W CA 0.012 57.366 57.345 0.014 0.000 1.345 131 W CB -0.099 29.369 29.460 0.013 0.000 1.128 131 W HN -0.306 nan 8.180 nan 0.000 0.642 132 V N 3.774 123.801 119.914 0.188 0.000 2.446 132 V HA 0.025 4.259 4.120 0.189 0.000 0.276 132 V C -1.504 174.648 176.094 0.097 0.000 1.030 132 V CA -1.512 60.861 62.300 0.122 0.000 1.033 132 V CB -0.149 31.731 31.823 0.094 0.000 0.993 132 V HN -0.268 nan 8.190 nan 0.000 0.477 133 P HA 0.189 nan 4.420 nan 0.000 0.274 133 P C -0.202 177.170 177.300 0.120 0.000 1.264 133 P CA -0.047 63.107 63.100 0.090 0.000 0.795 133 P CB 0.450 32.207 31.700 0.095 0.000 1.064 134 D N -3.247 117.221 120.400 0.113 0.000 2.640 134 D HA 0.202 4.955 4.640 0.189 0.000 0.282 134 D C -0.233 176.133 176.300 0.110 0.000 1.558 134 D CA -0.327 53.761 54.000 0.146 0.000 0.820 134 D CB -0.767 40.103 40.800 0.118 0.000 1.243 134 D HN 0.312 nan 8.370 nan 0.000 0.456 135 A N 0.788 123.660 122.820 0.087 0.000 2.407 135 A HA 0.661 5.094 4.320 0.189 0.000 0.248 135 A C 0.949 178.559 177.584 0.043 0.000 1.082 135 A CA 0.013 52.079 52.037 0.048 0.000 0.785 135 A CB 0.281 19.305 19.000 0.039 0.000 1.020 135 A HN 0.545 nan 8.150 nan 0.000 0.489 136 A N 0.949 123.752 122.820 -0.029 0.000 2.555 136 A HA 0.442 4.875 4.320 0.189 0.000 0.233 136 A C 1.745 179.301 177.584 -0.046 0.000 1.060 136 A CA 0.965 52.920 52.037 -0.137 0.000 0.759 136 A CB -0.742 18.171 19.000 -0.146 0.000 0.995 136 A HN 2.780 nan 8.150 nan 0.000 0.506 137 G N 0.848 109.601 108.800 -0.078 0.000 2.245 137 G HA2 -0.232 3.841 3.960 0.189 0.000 0.264 137 G HA3 -0.232 3.841 3.960 0.189 0.000 0.264 137 G C 0.695 175.780 174.900 0.308 0.000 0.985 137 G CA 1.558 46.754 45.100 0.161 0.000 0.625 137 G HN 2.203 nan 8.290 nan 0.000 0.536 138 T N -1.305 113.427 114.554 0.297 0.000 2.881 138 T HA 0.817 5.280 4.350 0.189 0.000 0.278 138 T C 0.259 175.154 174.700 0.324 0.000 0.982 138 T CA 0.765 63.022 62.100 0.262 0.000 0.989 138 T CB 2.147 71.117 68.868 0.170 0.000 1.058 138 T HN 1.872 nan 8.240 nan 0.000 0.529 139 S N 0.124 115.920 115.700 0.160 0.000 2.703 139 S HA 0.602 5.185 4.470 0.189 0.000 0.273 139 S C -1.769 172.808 174.600 -0.039 0.000 1.178 139 S CA -1.112 57.084 58.200 -0.008 0.000 0.838 139 S CB 1.045 64.076 63.200 -0.281 0.000 1.178 139 S HN 0.962 nan 8.310 nan 0.000 0.494 140 L N 1.677 122.823 121.223 -0.128 0.000 2.313 140 L HA 0.672 5.125 4.340 0.189 0.000 0.283 140 L C -1.380 175.449 176.870 -0.068 0.000 1.013 140 L CA -0.525 54.276 54.840 -0.064 0.000 0.816 140 L CB 1.250 43.284 42.059 -0.042 0.000 1.236 140 L HN 0.819 nan 8.230 nan 0.000 0.419 141 Y N 4.713 124.906 120.300 -0.178 0.000 2.313 141 Y HA 0.567 5.176 4.550 0.099 0.000 0.332 141 Y C -0.661 175.168 175.900 -0.119 0.000 1.071 141 Y CA -0.520 57.487 58.100 -0.155 0.000 1.169 141 Y CB 1.280 39.625 38.460 -0.192 0.000 1.192 141 Y HN 0.374 nan 8.280 nan 0.000 0.487 142 V N 7.737 127.287 119.914 -0.606 0.000 2.328 142 V HA 0.376 4.609 4.120 0.189 0.000 0.278 142 V C -0.412 175.320 176.094 -0.603 0.000 1.021 142 V CA -0.800 61.225 62.300 -0.459 0.000 0.838 142 V CB 0.921 32.555 31.823 -0.315 0.000 0.999 142 V HN 0.568 nan 8.190 nan 0.000 0.447 143 R N 7.303 127.620 120.500 -0.305 0.000 2.423 143 R HA 0.491 4.945 4.340 0.189 0.000 0.293 143 R C -2.976 173.255 176.300 -0.116 0.000 1.196 143 R CA -2.119 53.886 56.100 -0.158 0.000 1.262 143 R CB 0.894 31.230 30.300 0.060 0.000 1.116 143 R HN 0.383 nan 8.270 nan 0.000 0.566 144 P HA 0.270 nan 4.420 nan 0.000 0.282 144 P C -1.116 176.046 177.300 -0.231 0.000 1.249 144 P CA -0.471 62.510 63.100 -0.199 0.000 0.806 144 P CB 1.593 33.187 31.700 -0.176 0.000 0.984 145 V N 2.989 122.629 119.914 -0.456 0.000 2.888 145 V HA 0.510 4.743 4.120 0.189 0.000 0.309 145 V C -0.974 174.873 176.094 -0.412 0.000 1.114 145 V CA -0.626 61.370 62.300 -0.507 0.000 0.940 145 V CB 2.268 33.466 31.823 -1.042 0.000 1.021 145 V HN 0.323 nan 8.190 nan 0.000 0.426 146 L N 5.902 127.037 121.223 -0.146 0.000 2.438 146 L HA 0.822 5.275 4.340 0.189 0.000 0.270 146 L C -0.883 176.019 176.870 0.054 0.000 0.972 146 L CA -0.164 54.679 54.840 0.006 0.000 0.831 146 L CB 1.613 43.732 42.059 0.101 0.000 1.273 146 L HN 0.726 nan 8.230 nan 0.000 0.405 147 I N 1.073 121.706 120.570 0.104 0.000 2.730 147 I HA 0.865 5.148 4.170 0.189 0.000 0.298 147 I C 0.223 176.404 176.117 0.106 0.000 1.089 147 I CA -0.867 60.499 61.300 0.109 0.000 1.041 147 I CB 2.259 40.346 38.000 0.145 0.000 1.235 147 I HN 0.705 nan 8.210 nan 0.000 0.423 148 G N 2.049 110.901 108.800 0.087 0.000 2.442 148 G HA2 0.191 4.265 3.960 0.189 0.000 0.249 148 G HA3 0.191 4.265 3.960 0.189 0.000 0.249 148 G C -0.275 174.686 174.900 0.101 0.000 1.263 148 G CA -0.176 44.977 45.100 0.088 0.000 0.846 148 G HN 0.771 nan 8.290 nan 0.000 0.555 149 N N 0.140 118.903 118.700 0.106 0.000 2.646 149 N HA 0.064 4.918 4.740 0.189 0.000 0.303 149 N C -0.644 174.898 175.510 0.054 0.000 1.921 149 N CA -0.374 52.728 53.050 0.086 0.000 0.872 149 N CB 0.640 39.182 38.487 0.092 0.000 1.327 149 N HN 0.641 nan 8.380 nan 0.000 0.492 150 E N 0.885 121.112 120.200 0.045 0.000 2.197 150 E HA 0.316 4.779 4.350 0.189 0.000 0.281 150 E C -2.059 174.495 176.600 -0.076 0.000 0.995 150 E CA -2.262 54.133 56.400 -0.008 0.000 0.808 150 E CB 1.258 30.968 29.700 0.017 0.000 1.093 150 E HN 0.155 nan 8.360 nan 0.000 0.394 151 P HA 0.046 nan 4.420 nan 0.000 0.237 151 P C -0.934 176.155 177.300 -0.352 0.000 1.723 151 P CA 0.072 62.847 63.100 -0.542 0.000 0.882 151 P CB 0.117 31.182 31.700 -1.058 0.000 1.810 152 S N 0.564 116.171 115.700 -0.154 0.000 2.557 152 S HA 0.351 4.934 4.470 0.189 0.000 0.291 152 S C 0.777 175.350 174.600 -0.045 0.000 1.116 152 S CA -0.682 57.467 58.200 -0.084 0.000 0.992 152 S CB 0.905 64.079 63.200 -0.043 0.000 1.028 152 S HN 0.057 nan 8.310 nan 0.000 0.484 153 L N 3.641 124.831 121.223 -0.055 0.000 2.675 153 L HA 0.194 4.647 4.340 0.189 0.000 0.238 153 L C 1.428 178.390 176.870 0.153 0.000 1.155 153 L CA 0.071 54.898 54.840 -0.022 0.000 0.881 153 L CB -0.820 41.211 42.059 -0.048 0.000 1.008 153 L HN 0.720 nan 8.230 nan 0.000 0.443 154 G N -0.074 108.785 108.800 0.098 0.000 2.370 154 G HA2 0.349 4.422 3.960 0.189 0.000 0.272 154 G HA3 0.349 4.422 3.960 0.189 0.000 0.272 154 G C -0.073 174.843 174.900 0.027 0.000 1.208 154 G CA -0.329 44.794 45.100 0.039 0.000 0.856 154 G HN -0.065 nan 8.290 nan 0.000 0.500 155 V N 3.105 122.880 119.914 -0.232 0.000 2.153 155 V HA 0.251 4.484 4.120 0.189 0.000 0.250 155 V C 0.628 176.623 176.094 -0.165 0.000 1.334 155 V CA 0.012 62.049 62.300 -0.438 0.000 1.249 155 V CB -1.173 30.221 31.823 -0.715 0.000 1.371 155 V HN 0.871 nan 8.190 nan 0.000 0.498 156 S N 2.284 117.957 115.700 -0.046 0.000 2.841 156 S HA 0.582 5.165 4.470 0.189 0.000 0.318 156 S C -0.460 174.147 174.600 0.011 0.000 1.127 156 S CA -0.875 57.313 58.200 -0.021 0.000 0.883 156 S CB 1.577 64.772 63.200 -0.008 0.000 1.271 156 S HN 0.482 nan 8.310 nan 0.000 0.567 157 Q N 1.256 121.064 119.800 0.013 0.000 2.304 157 Q HA 0.373 4.826 4.340 0.189 0.000 0.260 157 Q C -2.473 173.562 176.000 0.059 0.000 0.965 157 Q CA -1.710 54.107 55.803 0.023 0.000 0.898 157 Q CB 0.180 28.929 28.738 0.018 0.000 1.196 157 Q HN 0.357 nan 8.270 nan 0.000 0.402 158 P HA 0.094 nan 4.420 nan 0.000 0.272 158 P C -0.676 176.772 177.300 0.247 0.000 1.230 158 P CA -0.030 63.147 63.100 0.128 0.000 0.788 158 P CB 0.675 32.445 31.700 0.117 0.000 0.949 159 R N 0.175 120.810 120.500 0.225 0.000 2.476 159 R HA 0.241 4.695 4.340 0.189 0.000 0.276 159 R C 0.540 176.880 176.300 0.067 0.000 0.941 159 R CA -0.088 56.120 56.100 0.179 0.000 1.088 159 R CB 0.687 30.991 30.300 0.007 0.000 1.216 159 R HN 0.334 nan 8.270 nan 0.000 0.533 160 R N 0.705 121.338 120.500 0.221 0.000 2.538 160 R HA 0.614 5.067 4.340 0.189 0.000 0.292 160 R C -1.725 174.748 176.300 0.289 0.000 1.008 160 R CA -0.249 55.950 56.100 0.165 0.000 0.896 160 R CB 1.811 32.133 30.300 0.037 0.000 1.187 160 R HN 0.089 nan 8.270 nan 0.000 0.440 161 A N 3.309 126.351 122.820 0.370 0.000 2.504 161 A HA 0.860 5.293 4.320 0.189 0.000 0.285 161 A C -1.938 175.772 177.584 0.211 0.000 1.261 161 A CA -0.667 51.503 52.037 0.223 0.000 0.741 161 A CB 1.838 20.876 19.000 0.064 0.000 1.327 161 A HN 0.550 nan 8.150 nan 0.000 0.441 162 L N -0.547 120.803 121.223 0.212 0.000 2.611 162 L HA 0.675 5.129 4.340 0.189 0.000 0.260 162 L C -1.958 175.085 176.870 0.289 0.000 0.924 162 L CA -0.145 54.851 54.840 0.260 0.000 0.901 162 L CB 1.824 44.008 42.059 0.208 0.000 1.369 162 L HN 0.838 nan 8.230 nan 0.000 0.415 163 L N 5.190 126.587 121.223 0.291 0.000 2.365 163 L HA 0.843 5.296 4.340 0.189 0.000 0.273 163 L C -1.462 175.484 176.870 0.125 0.000 1.000 163 L CA -0.553 54.365 54.840 0.130 0.000 0.819 163 L CB 1.521 43.604 42.059 0.040 0.000 1.284 163 L HN 0.734 nan 8.230 nan 0.000 0.418 164 F N 3.011 122.916 119.950 -0.075 0.000 2.654 164 F HA 0.819 5.461 4.527 0.191 0.000 0.308 164 F C -1.856 173.886 175.800 -0.095 0.000 1.108 164 F CA -0.965 56.970 58.000 -0.108 0.000 0.957 164 F CB 1.399 40.331 39.000 -0.114 0.000 1.309 164 F HN 0.070 nan 8.300 nan 0.000 0.446 165 V N 3.443 123.424 119.914 0.112 0.000 2.709 165 V HA 0.688 4.922 4.120 0.189 0.000 0.308 165 V C -0.228 175.952 176.094 0.145 0.000 1.062 165 V CA -0.776 61.540 62.300 0.026 0.000 0.901 165 V CB 1.828 33.622 31.823 -0.049 0.000 1.003 165 V HN 0.896 nan 8.190 nan 0.000 0.425 166 I N 2.209 122.879 120.570 0.168 0.000 2.934 166 I HA 0.806 5.089 4.170 0.189 0.000 0.306 166 I C -1.324 174.915 176.117 0.204 0.000 1.110 166 I CA -1.038 60.432 61.300 0.283 0.000 1.019 166 I CB 2.349 40.619 38.000 0.451 0.000 1.227 166 I HN 0.384 nan 8.210 nan 0.000 0.434 167 L N 3.690 125.027 121.223 0.190 0.000 2.401 167 L HA 0.796 5.249 4.340 0.189 0.000 0.266 167 L C -1.105 175.696 176.870 -0.114 0.000 0.991 167 L CA -0.610 54.240 54.840 0.017 0.000 0.818 167 L CB 2.139 44.178 42.059 -0.034 0.000 1.321 167 L HN 0.870 nan 8.230 nan 0.000 0.413 168 C N 0.188 119.371 119.300 -0.195 0.000 2.701 168 C HA 0.600 5.173 4.460 0.189 0.000 0.336 168 C C -2.756 172.110 174.990 -0.207 0.000 1.123 168 C CA -2.001 56.795 59.018 -0.371 0.000 1.326 168 C CB 1.759 29.033 27.740 -0.776 0.000 1.833 168 C HN 0.478 nan 8.230 nan 0.000 0.473 169 P HA 0.330 nan 4.420 nan 0.000 0.271 169 P C -0.302 176.954 177.300 -0.073 0.000 1.216 169 P CA 0.496 63.584 63.100 -0.020 0.000 0.771 169 P CB 1.320 33.072 31.700 0.086 0.000 0.864 170 V N 0.477 120.379 119.914 -0.019 0.000 2.680 170 V HA 0.857 5.090 4.120 0.189 0.000 0.309 170 V C 0.387 176.529 176.094 0.079 0.000 1.052 170 V CA -0.713 61.595 62.300 0.014 0.000 0.908 170 V CB 1.446 33.309 31.823 0.066 0.000 1.001 170 V HN 0.672 nan 8.190 nan 0.000 0.431 171 G N 1.867 110.714 108.800 0.079 0.000 2.563 171 G HA2 0.633 4.706 3.960 0.189 0.000 0.283 171 G HA3 0.633 4.706 3.960 0.189 0.000 0.283 171 G C 0.226 175.199 174.900 0.123 0.000 1.309 171 G CA -0.388 44.757 45.100 0.075 0.000 1.022 171 G HN 1.631 nan 8.290 nan 0.000 0.501 172 A N -1.600 121.271 122.820 0.084 0.000 2.445 172 A HA 0.454 4.887 4.320 0.189 0.000 0.242 172 A C 0.142 177.740 177.584 0.023 0.000 1.075 172 A CA -0.005 52.094 52.037 0.103 0.000 0.777 172 A CB 0.302 19.345 19.000 0.070 0.000 1.013 172 A HN 0.695 nan 8.150 nan 0.000 0.493 173 Y N -0.085 120.137 120.300 -0.131 0.000 2.498 173 Y HA 0.368 5.061 4.550 0.238 0.000 0.259 173 Y C -0.226 175.318 175.900 -0.594 0.000 1.086 173 Y CA 0.523 58.384 58.100 -0.399 0.000 1.287 173 Y CB 0.454 38.583 38.460 -0.553 0.000 1.146 173 Y HN 0.594 nan 8.280 nan 0.000 0.523 174 F N -1.040 118.992 119.950 0.136 0.000 2.662 174 F HA 0.495 5.133 4.527 0.185 0.000 0.312 174 F C -2.355 173.467 175.800 0.036 0.000 1.113 174 F CA -2.558 55.483 58.000 0.067 0.000 0.951 174 F CB 0.758 39.800 39.000 0.069 0.000 1.344 174 F HN -0.323 nan 8.300 nan 0.000 0.462 175 P HA 0.186 nan 4.420 nan 0.000 0.272 175 P C 0.806 178.165 177.300 0.098 0.000 1.230 175 P CA -0.031 63.138 63.100 0.114 0.000 0.788 175 P CB 0.735 32.478 31.700 0.072 0.000 0.949 176 G N 1.597 110.425 108.800 0.047 0.000 2.663 176 G HA2 -0.256 3.817 3.960 0.189 0.000 0.222 176 G HA3 -0.256 3.817 3.960 0.189 0.000 0.222 176 G C 1.051 175.955 174.900 0.007 0.000 1.146 176 G CA 1.132 46.241 45.100 0.016 0.000 0.764 176 G HN 0.727 nan 8.290 nan 0.000 0.608 177 G N -0.911 107.886 108.800 -0.005 0.000 3.993 177 G HA2 0.517 4.590 3.960 0.189 0.000 0.294 177 G HA3 0.517 4.590 3.960 0.189 0.000 0.294 177 G C 0.131 174.997 174.900 -0.057 0.000 1.043 177 G CA 0.923 46.006 45.100 -0.029 0.000 0.839 177 G HN 0.949 nan 8.290 nan 0.000 0.516 178 S N -1.044 114.616 115.700 -0.067 0.000 2.720 178 S HA 0.843 5.426 4.470 0.189 0.000 0.287 178 S C -0.840 173.578 174.600 -0.303 0.000 1.168 178 S CA -0.408 57.712 58.200 -0.134 0.000 0.832 178 S CB 2.191 65.345 63.200 -0.076 0.000 1.166 178 S HN 1.064 nan 8.310 nan 0.000 0.493 179 V N -2.528 117.138 119.914 -0.414 0.000 3.120 179 V HA 0.874 5.107 4.120 0.189 0.000 0.303 179 V C -1.097 174.770 176.094 -0.379 0.000 1.238 179 V CA -0.644 61.130 62.300 -0.877 0.000 1.008 179 V CB 1.314 32.564 31.823 -0.955 0.000 1.064 179 V HN 1.028 nan 8.190 nan 0.000 0.434 180 T N 4.088 118.532 114.554 -0.183 0.000 2.841 180 T HA 0.626 5.089 4.350 0.189 0.000 0.285 180 T C -2.717 172.003 174.700 0.032 0.000 0.991 180 T CA -0.962 61.135 62.100 -0.003 0.000 0.966 180 T CB 1.925 70.863 68.868 0.116 0.000 0.962 180 T HN 0.872 nan 8.240 nan 0.000 0.438 181 P HA 0.338 nan 4.420 nan 0.000 0.271 181 P C -0.689 176.591 177.300 -0.034 0.000 1.244 181 P CA -0.386 62.654 63.100 -0.101 0.000 0.793 181 P CB 0.654 32.162 31.700 -0.321 0.000 0.984 182 V N -3.040 116.965 119.914 0.153 0.000 3.040 182 V HA 0.702 4.935 4.120 0.189 0.000 0.312 182 V C -0.257 176.026 176.094 0.315 0.000 1.115 182 V CA -1.018 61.413 62.300 0.218 0.000 0.998 182 V CB 1.464 33.386 31.823 0.166 0.000 1.042 182 V HN 0.695 nan 8.190 nan 0.000 0.433 183 S N 3.000 118.840 115.700 0.234 0.000 2.541 183 S HA 0.847 5.431 4.470 0.189 0.000 0.283 183 S C -0.586 174.047 174.600 0.055 0.000 1.196 183 S CA -0.770 57.492 58.200 0.104 0.000 1.062 183 S CB 1.160 64.384 63.200 0.040 0.000 1.009 183 S HN 0.809 nan 8.310 nan 0.000 0.502 184 L N 2.196 123.429 121.223 0.017 0.000 2.346 184 L HA 0.563 5.016 4.340 0.189 0.000 0.274 184 L C -0.827 176.021 176.870 -0.036 0.000 1.007 184 L CA -1.167 53.664 54.840 -0.015 0.000 0.818 184 L CB 1.611 43.657 42.059 -0.021 0.000 1.284 184 L HN 0.547 nan 8.230 nan 0.000 0.424 185 L N 2.942 124.121 121.223 -0.074 0.000 2.275 185 L HA 0.699 5.152 4.340 0.189 0.000 0.288 185 L C -0.177 176.630 176.870 -0.105 0.000 1.046 185 L CA -0.137 54.660 54.840 -0.071 0.000 0.805 185 L CB 1.143 43.147 42.059 -0.092 0.000 1.193 185 L HN 0.684 nan 8.230 nan 0.000 0.426 186 A N 4.170 126.980 122.820 -0.016 0.000 2.360 186 A HA 0.612 5.046 4.320 0.189 0.000 0.309 186 A C -1.264 176.387 177.584 0.111 0.000 1.311 186 A CA -0.501 51.543 52.037 0.012 0.000 0.805 186 A CB 0.297 19.320 19.000 0.040 0.000 1.144 186 A HN 0.646 nan 8.150 nan 0.000 0.486 187 D N 3.402 123.825 120.400 0.038 0.000 2.686 187 D HA 0.470 5.223 4.640 0.189 0.000 0.249 187 D C -2.245 174.062 176.300 0.011 0.000 1.260 187 D CA -1.694 52.334 54.000 0.047 0.000 0.910 187 D CB 2.340 43.191 40.800 0.086 0.000 1.323 187 D HN 0.113 nan 8.370 nan 0.000 0.561 188 P HA -0.047 nan 4.420 nan 0.000 0.223 188 P C 1.090 178.322 177.300 -0.114 0.000 1.144 188 P CA 0.994 63.983 63.100 -0.186 0.000 0.783 188 P CB 0.252 31.688 31.700 -0.441 0.000 0.771 189 A N -1.446 121.277 122.820 -0.161 0.000 1.997 189 A HA -0.172 4.261 4.320 0.189 0.000 0.221 189 A C 0.679 177.927 177.584 -0.561 0.000 1.172 189 A CA 1.480 53.272 52.037 -0.410 0.000 0.645 189 A CB -1.181 17.475 19.000 -0.573 0.000 0.813 189 A HN 0.176 nan 8.150 nan 0.000 0.454 190 F N -0.848 119.146 119.950 0.073 0.000 2.520 190 F HA 0.584 5.225 4.527 0.191 0.000 0.322 190 F C -0.081 175.909 175.800 0.317 0.000 1.103 190 F CA -1.234 56.883 58.000 0.195 0.000 0.926 190 F CB 1.393 40.549 39.000 0.260 0.000 1.154 190 F HN -0.136 nan 8.300 nan 0.000 0.453 191 I N 2.441 123.310 120.570 0.500 0.000 2.607 191 I HA 0.428 4.711 4.170 0.189 0.000 0.305 191 I C 0.851 177.230 176.117 0.436 0.000 0.995 191 I CA -0.525 61.059 61.300 0.474 0.000 1.148 191 I CB 1.845 40.070 38.000 0.374 0.000 1.323 191 I HN 0.746 nan 8.210 nan 0.000 0.461 192 R N 2.222 122.862 120.500 0.234 0.000 2.191 192 R HA 0.542 4.995 4.340 0.189 0.000 0.196 192 R C 0.028 176.234 176.300 -0.158 0.000 0.991 192 R CA 0.424 56.355 56.100 -0.281 0.000 1.075 192 R CB 0.970 30.700 30.300 -0.950 0.000 1.040 192 R HN 0.794 nan 8.270 nan 0.000 0.526 193 A N -0.378 122.428 122.820 -0.024 0.000 2.602 193 A HA 0.551 4.985 4.320 0.189 0.000 0.290 193 A C -2.041 175.631 177.584 0.146 0.000 1.114 193 A CA -0.827 51.070 52.037 -0.234 0.000 0.683 193 A CB 0.484 19.225 19.000 -0.432 0.000 1.281 193 A HN 0.342 nan 8.150 nan 0.000 0.416 194 W N -1.035 120.275 121.300 0.017 0.000 3.040 194 W HA 0.700 5.476 4.660 0.192 0.000 0.344 194 W C -1.097 175.412 176.519 -0.016 0.000 1.201 194 W CA -1.259 56.161 57.345 0.124 0.000 1.119 194 W CB 0.509 30.111 29.460 0.237 0.000 1.478 194 W HN 0.448 nan 8.180 nan 0.000 0.586 195 V N 3.065 123.155 119.914 0.294 0.000 2.529 195 V HA 0.382 4.615 4.120 0.189 0.000 0.292 195 V C 1.119 177.325 176.094 0.186 0.000 1.028 195 V CA 1.716 64.095 62.300 0.131 0.000 1.074 195 V CB 0.137 32.073 31.823 0.188 0.000 0.958 195 V HN 1.388 nan 8.190 nan 0.000 0.481 196 G N 3.645 112.477 108.800 0.053 0.000 2.157 196 G HA2 -0.158 3.915 3.960 0.189 0.000 0.248 196 G HA3 -0.158 3.915 3.960 0.189 0.000 0.248 196 G C 0.535 175.446 174.900 0.018 0.000 0.979 196 G CA 0.175 45.323 45.100 0.079 0.000 0.650 196 G HN 1.252 nan 8.290 nan 0.000 0.529 197 G N -1.374 107.288 108.800 -0.230 0.000 2.582 197 G HA2 0.536 4.610 3.960 0.189 0.000 0.232 197 G HA3 0.536 4.610 3.960 0.189 0.000 0.232 197 G C 0.767 175.470 174.900 -0.328 0.000 1.458 197 G CA 0.688 45.416 45.100 -0.618 0.000 1.062 197 G HN 1.066 nan 8.290 nan 0.000 0.566 198 V N -0.015 119.659 119.914 -0.402 0.000 3.166 198 V HA 0.353 4.586 4.120 0.189 0.000 0.332 198 V C 1.909 177.951 176.094 -0.086 0.000 1.434 198 V CA 0.770 63.027 62.300 -0.073 0.000 1.121 198 V CB 0.232 32.004 31.823 -0.084 0.000 1.062 198 V HN 0.819 nan 8.190 nan 0.000 0.489 199 G N 1.428 110.048 108.800 -0.299 0.000 2.535 199 G HA2 -0.234 3.839 3.960 0.189 0.000 0.218 199 G HA3 -0.234 3.839 3.960 0.189 0.000 0.218 199 G C 0.853 175.594 174.900 -0.265 0.000 1.122 199 G CA 0.911 45.830 45.100 -0.303 0.000 0.769 199 G HN 0.833 nan 8.290 nan 0.000 0.549 200 N N -1.727 116.779 118.700 -0.322 0.000 2.313 200 N HA 0.220 5.073 4.740 0.189 0.000 0.207 200 N C -0.736 174.408 175.510 -0.609 0.000 1.141 200 N CA -0.442 52.336 53.050 -0.454 0.000 0.830 200 N CB 0.056 38.232 38.487 -0.517 0.000 1.008 200 N HN 0.273 nan 8.380 nan 0.000 0.481 201 Y N 0.415 120.626 120.300 -0.149 0.000 2.499 201 Y HA 0.305 4.968 4.550 0.188 0.000 0.347 201 Y C -0.145 175.686 175.900 -0.116 0.000 0.987 201 Y CA -1.380 56.644 58.100 -0.126 0.000 1.044 201 Y CB 1.661 40.054 38.460 -0.112 0.000 1.245 201 Y HN -0.128 nan 8.280 nan 0.000 0.461 202 K N 4.479 124.885 120.400 0.010 0.000 2.184 202 K HA 0.454 4.887 4.320 0.189 0.000 0.259 202 K C -1.652 174.891 176.600 -0.094 0.000 1.119 202 K CA 0.027 56.248 56.287 -0.110 0.000 0.991 202 K CB -0.434 31.837 32.500 -0.381 0.000 1.522 202 K HN 0.672 nan 8.250 nan 0.000 0.405 203 L N 2.328 123.635 121.223 0.141 0.000 2.334 203 L HA 0.382 4.835 4.340 0.189 0.000 0.276 203 L C 1.643 178.773 176.870 0.434 0.000 1.014 203 L CA -0.968 53.996 54.840 0.206 0.000 0.815 203 L CB 1.736 43.863 42.059 0.114 0.000 1.268 203 L HN 0.646 nan 8.230 nan 0.000 0.428 204 G N 1.621 110.678 108.800 0.428 0.000 2.469 204 G HA2 -0.243 3.831 3.960 0.189 0.000 0.219 204 G HA3 -0.243 3.831 3.960 0.189 0.000 0.219 204 G C 1.382 176.482 174.900 0.334 0.000 1.150 204 G CA 1.016 46.348 45.100 0.387 0.000 0.763 204 G HN 0.925 nan 8.290 nan 0.000 0.561 205 G N 0.512 109.440 108.800 0.213 0.000 2.485 205 G HA2 -0.263 3.810 3.960 0.189 0.000 0.221 205 G HA3 -0.263 3.810 3.960 0.189 0.000 0.221 205 G C 1.630 176.581 174.900 0.085 0.000 1.115 205 G CA 1.088 46.270 45.100 0.137 0.000 0.751 205 G HN 0.599 nan 8.290 nan 0.000 0.567 206 N N -0.930 117.806 118.700 0.060 0.000 2.244 206 N HA -0.084 4.769 4.740 0.189 0.000 0.183 206 N C 1.722 176.999 175.510 -0.387 0.000 1.016 206 N CA 0.990 53.905 53.050 -0.224 0.000 0.866 206 N CB -0.126 38.123 38.487 -0.397 0.000 0.980 206 N HN 0.467 nan 8.380 nan 0.000 0.430 207 Y N 0.255 120.568 120.300 0.020 0.000 2.301 207 Y HA 0.194 4.857 4.550 0.190 0.000 0.295 207 Y C 2.619 178.535 175.900 0.027 0.000 1.119 207 Y CA 0.410 58.524 58.100 0.023 0.000 1.162 207 Y CB -0.911 37.594 38.460 0.075 0.000 1.046 207 Y HN -0.046 nan 8.280 nan 0.000 0.538 208 G N 1.693 110.599 108.800 0.177 0.000 2.624 208 G HA2 -0.286 3.787 3.960 0.189 0.000 0.221 208 G HA3 -0.286 3.787 3.960 0.189 0.000 0.221 208 G C -0.660 174.293 174.900 0.089 0.000 1.169 208 G CA 1.312 46.482 45.100 0.116 0.000 0.771 208 G HN 0.321 nan 8.290 nan 0.000 0.598 209 P HA 0.044 nan 4.420 nan 0.000 0.234 209 P C 1.809 179.155 177.300 0.076 0.000 1.167 209 P CA 1.635 64.782 63.100 0.079 0.000 0.763 209 P CB -0.052 31.702 31.700 0.089 0.000 0.835 210 T N -4.940 109.657 114.554 0.071 0.000 3.054 210 T HA 0.012 4.475 4.350 0.189 0.000 0.259 210 T C 1.714 176.483 174.700 0.115 0.000 1.092 210 T CA 0.279 62.465 62.100 0.143 0.000 1.121 210 T CB -1.150 67.809 68.868 0.150 0.000 0.912 210 T HN -0.141 nan 8.240 nan 0.000 0.489 211 V N 1.669 121.634 119.914 0.084 0.000 2.332 211 V HA -0.116 4.117 4.120 0.189 0.000 0.248 211 V C 2.535 178.641 176.094 0.019 0.000 1.055 211 V CA 1.778 64.114 62.300 0.059 0.000 1.038 211 V CB -0.938 30.920 31.823 0.058 0.000 0.651 211 V HN 0.426 nan 8.190 nan 0.000 0.450 212 L N 0.083 121.307 121.223 0.002 0.000 1.994 212 L HA -0.106 4.347 4.340 0.189 0.000 0.208 212 L C 2.394 179.190 176.870 -0.124 0.000 1.071 212 L CA 1.906 56.726 54.840 -0.033 0.000 0.745 212 L CB -0.573 41.480 42.059 -0.010 0.000 0.892 212 L HN 0.126 nan 8.230 nan 0.000 0.431 213 V N -0.289 119.479 119.914 -0.243 0.000 2.392 213 V HA -0.322 3.911 4.120 0.189 0.000 0.249 213 V C 2.626 178.583 176.094 -0.227 0.000 1.059 213 V CA 1.862 63.891 62.300 -0.451 0.000 1.051 213 V CB -0.813 30.681 31.823 -0.547 0.000 0.658 213 V HN 0.595 nan 8.190 nan 0.000 0.455 214 Q N 0.309 120.059 119.800 -0.084 0.000 2.084 214 Q HA -0.216 4.237 4.340 0.189 0.000 0.202 214 Q C 2.232 178.207 176.000 -0.041 0.000 0.978 214 Q CA 1.869 57.650 55.803 -0.036 0.000 0.844 214 Q CB -0.406 28.352 28.738 0.033 0.000 0.898 214 Q HN 0.704 nan 8.270 nan 0.000 0.426 215 Q N -0.371 119.409 119.800 -0.034 0.000 2.124 215 Q HA -0.204 4.249 4.340 0.189 0.000 0.202 215 Q C 1.856 177.840 176.000 -0.028 0.000 0.977 215 Q CA 1.484 57.275 55.803 -0.020 0.000 0.850 215 Q CB -0.133 28.600 28.738 -0.008 0.000 0.901 215 Q HN 0.364 nan 8.270 nan 0.000 0.429 216 E N 0.854 121.021 120.200 -0.055 0.000 2.204 216 E HA -0.123 4.340 4.350 0.189 0.000 0.194 216 E C 1.607 178.185 176.600 -0.037 0.000 0.989 216 E CA 1.232 57.609 56.400 -0.038 0.000 0.824 216 E CB -0.132 29.537 29.700 -0.051 0.000 0.756 216 E HN 0.323 nan 8.360 nan 0.000 0.477 217 A N 0.230 123.010 122.820 -0.066 0.000 1.929 217 A HA -0.012 4.421 4.320 0.189 0.000 0.216 217 A C 2.242 179.811 177.584 -0.026 0.000 1.176 217 A CA 1.115 53.116 52.037 -0.059 0.000 0.628 217 A CB -0.484 18.463 19.000 -0.089 0.000 0.816 217 A HN 0.332 nan 8.150 nan 0.000 0.444 218 L N -0.601 120.612 121.223 -0.017 0.000 2.095 218 L HA -0.116 4.337 4.340 0.189 0.000 0.204 218 L C 2.561 179.433 176.870 0.003 0.000 1.080 218 L CA 1.728 56.567 54.840 -0.001 0.000 0.759 218 L CB -0.361 41.700 42.059 0.002 0.000 0.914 218 L HN 0.510 nan 8.230 nan 0.000 0.439 219 K N 0.612 121.014 120.400 0.002 0.000 2.209 219 K HA -0.216 4.217 4.320 0.189 0.000 0.204 219 K C 2.103 178.709 176.600 0.009 0.000 1.048 219 K CA 1.291 57.583 56.287 0.008 0.000 0.940 219 K CB 0.015 32.521 32.500 0.010 0.000 0.729 219 K HN -0.034 nan 8.250 nan 0.000 0.451 220 R N -0.573 119.930 120.500 0.006 0.000 2.310 220 R HA 0.114 4.567 4.340 0.189 0.000 0.202 220 R C 0.634 176.938 176.300 0.007 0.000 0.933 220 R CA 0.934 57.038 56.100 0.007 0.000 1.054 220 R CB 0.194 30.497 30.300 0.006 0.000 0.985 220 R HN 0.502 nan 8.270 nan 0.000 0.489 221 G N -1.294 107.511 108.800 0.009 0.000 2.157 221 G HA2 -0.255 3.818 3.960 0.189 0.000 0.239 221 G HA3 -0.255 3.818 3.960 0.189 0.000 0.239 221 G C 0.165 175.074 174.900 0.016 0.000 0.982 221 G CA 0.088 45.196 45.100 0.014 0.000 0.650 221 G HN 0.340 nan 8.290 nan 0.000 0.527 222 C N -0.639 118.666 119.300 0.009 0.000 2.451 222 C HA 0.745 5.319 4.460 0.189 0.000 0.391 222 C C 1.530 176.532 174.990 0.020 0.000 1.286 222 C CA -0.143 58.883 59.018 0.013 0.000 1.935 222 C CB 1.588 29.325 27.740 -0.007 0.000 2.188 222 C HN 0.517 nan 8.230 nan 0.000 0.523 223 E N -0.686 119.534 120.200 0.033 0.000 2.434 223 E HA 0.093 4.557 4.350 0.189 0.000 0.207 223 E C -0.042 176.576 176.600 0.029 0.000 0.929 223 E CA 0.334 56.757 56.400 0.039 0.000 1.001 223 E CB 0.404 30.144 29.700 0.067 0.000 1.016 223 E HN 0.572 nan 8.360 nan 0.000 0.502 224 Q N 0.243 120.053 119.800 0.017 0.000 2.553 224 Q HA 0.460 4.913 4.340 0.189 0.000 0.293 224 Q C -0.853 175.105 176.000 -0.070 0.000 1.038 224 Q CA -0.807 55.000 55.803 0.006 0.000 0.777 224 Q CB 2.537 31.302 28.738 0.044 0.000 1.487 224 Q HN -0.113 nan 8.270 nan 0.000 0.426 225 V N 1.790 121.624 119.914 -0.134 0.000 2.417 225 V HA 0.317 4.550 4.120 0.189 0.000 0.291 225 V C -0.545 175.276 176.094 -0.455 0.000 1.024 225 V CA -0.780 61.281 62.300 -0.398 0.000 0.861 225 V CB 1.457 32.819 31.823 -0.770 0.000 0.985 225 V HN 0.592 nan 8.190 nan 0.000 0.436 226 L N 5.765 126.758 121.223 -0.383 0.000 2.257 226 L HA 0.550 5.003 4.340 0.189 0.000 0.290 226 L C -0.906 175.750 176.870 -0.357 0.000 1.044 226 L CA -0.169 54.530 54.840 -0.235 0.000 0.810 226 L CB 0.618 42.609 42.059 -0.114 0.000 1.193 226 L HN 0.626 nan 8.230 nan 0.000 0.425 227 W N 6.442 127.759 121.300 0.029 0.000 2.345 227 W HA 0.472 5.242 4.660 0.184 0.000 0.308 227 W C -0.419 176.143 176.519 0.072 0.000 1.273 227 W CA -0.291 57.089 57.345 0.057 0.000 1.243 227 W CB 0.408 29.894 29.460 0.044 0.000 1.260 227 W HN 0.349 nan 8.180 nan 0.000 0.509 228 L N 3.869 125.232 121.223 0.233 0.000 2.343 228 L HA 0.525 4.979 4.340 0.189 0.000 0.275 228 L C -0.593 176.461 176.870 0.307 0.000 1.056 228 L CA -1.288 53.670 54.840 0.198 0.000 0.804 228 L CB 1.052 43.157 42.059 0.075 0.000 1.203 228 L HN 0.386 nan 8.230 nan 0.000 0.440 229 Y N 0.721 121.111 120.300 0.150 0.000 2.581 229 Y HA 0.653 5.317 4.550 0.190 0.000 0.345 229 Y C 0.382 176.379 175.900 0.161 0.000 1.036 229 Y CA 0.138 58.331 58.100 0.155 0.000 1.042 229 Y CB 1.978 40.520 38.460 0.136 0.000 1.289 229 Y HN 0.747 nan 8.280 nan 0.000 0.471 230 G N 3.744 112.066 108.800 -0.798 0.000 2.894 230 G HA2 -0.223 3.851 3.960 0.189 0.000 0.247 230 G HA3 -0.223 3.851 3.960 0.189 0.000 0.247 230 G C -2.046 172.822 174.900 -0.054 0.000 1.442 230 G CA -0.380 44.452 45.100 -0.446 0.000 0.897 230 G HN 0.651 nan 8.290 nan 0.000 0.550 231 P HA 0.031 nan 4.420 nan 0.000 0.223 231 P C 0.575 177.873 177.300 -0.004 0.000 1.151 231 P CA 1.885 65.002 63.100 0.029 0.000 0.787 231 P CB -0.067 31.626 31.700 -0.011 0.000 0.788 232 D N -1.934 118.474 120.400 0.014 0.000 2.358 232 D HA 0.028 4.782 4.640 0.189 0.000 0.224 232 D C -0.246 176.074 176.300 0.033 0.000 1.123 232 D CA -0.422 53.546 54.000 -0.053 0.000 0.833 232 D CB -1.330 39.474 40.800 0.006 0.000 0.946 232 D HN 0.315 nan 8.370 nan 0.000 0.505 233 H N 0.731 119.838 119.070 0.062 0.000 2.604 233 H HA -0.188 4.481 4.556 0.189 0.000 0.324 233 H C -0.259 175.108 175.328 0.064 0.000 1.068 233 H CA -0.121 55.976 56.048 0.080 0.000 1.091 233 H CB -1.400 28.427 29.762 0.108 0.000 1.611 233 H HN 0.496 nan 8.280 nan 0.000 0.387 234 Q N 0.913 120.844 119.800 0.219 0.000 2.299 234 Q HA 0.446 4.899 4.340 0.189 0.000 0.246 234 Q C -0.320 175.763 176.000 0.139 0.000 0.935 234 Q CA -0.912 54.984 55.803 0.155 0.000 0.887 234 Q CB 1.533 30.373 28.738 0.170 0.000 1.223 234 Q HN 0.188 nan 8.270 nan 0.000 0.439 235 L N 2.790 124.046 121.223 0.056 0.000 2.331 235 L HA 0.128 4.581 4.340 0.189 0.000 0.278 235 L C 1.325 178.210 176.870 0.026 0.000 1.106 235 L CA 0.528 55.385 54.840 0.028 0.000 0.824 235 L CB 1.170 43.199 42.059 -0.051 0.000 1.142 235 L HN 1.046 nan 8.230 nan 0.000 0.443 236 T N -0.663 113.934 114.554 0.071 0.000 3.234 236 T HA 0.371 4.834 4.350 0.189 0.000 0.235 236 T C 0.309 175.017 174.700 0.014 0.000 0.971 236 T CA -0.163 61.955 62.100 0.030 0.000 1.292 236 T CB 0.226 69.130 68.868 0.061 0.000 0.994 236 T HN 0.482 nan 8.240 nan 0.000 0.412 237 E N -0.151 120.120 120.200 0.119 0.000 2.430 237 E HA 0.570 5.034 4.350 0.189 0.000 0.279 237 E C -1.827 174.942 176.600 0.282 0.000 1.003 237 E CA -0.977 55.500 56.400 0.129 0.000 0.801 237 E CB 2.820 32.566 29.700 0.075 0.000 1.313 237 E HN 0.047 nan 8.360 nan 0.000 0.459 238 V N 2.430 122.468 119.914 0.207 0.000 2.192 238 V HA 0.433 4.667 4.120 0.189 0.000 0.264 238 V C 0.733 176.981 176.094 0.257 0.000 1.155 238 V CA 0.439 62.851 62.300 0.186 0.000 1.005 238 V CB -0.574 31.308 31.823 0.099 0.000 1.201 238 V HN 0.960 nan 8.190 nan 0.000 0.468 239 G N 4.005 113.118 108.800 0.523 0.000 2.552 239 G HA2 -0.301 3.772 3.960 0.189 0.000 0.265 239 G HA3 -0.301 3.772 3.960 0.189 0.000 0.265 239 G C 0.624 175.692 174.900 0.280 0.000 1.234 239 G CA 0.128 45.539 45.100 0.519 0.000 0.944 239 G HN 1.183 nan 8.290 nan 0.000 0.568 240 T N -1.193 113.491 114.554 0.217 0.000 3.953 240 T HA 0.557 5.020 4.350 0.189 0.000 0.236 240 T C 0.482 175.253 174.700 0.119 0.000 0.861 240 T CA 1.180 63.392 62.100 0.187 0.000 0.909 240 T CB -0.722 68.260 68.868 0.190 0.000 1.240 240 T HN 0.650 nan 8.240 nan 0.000 0.683 241 M N 1.319 120.989 119.600 0.118 0.000 2.471 241 M HA 0.338 4.931 4.480 0.189 0.000 0.284 241 M C -1.111 175.246 176.300 0.095 0.000 1.203 241 M CA -0.793 54.566 55.300 0.098 0.000 0.915 241 M CB 2.272 34.933 32.600 0.102 0.000 1.734 241 M HN 0.035 nan 8.290 nan 0.000 0.485 242 N N 1.513 120.273 118.700 0.100 0.000 2.529 242 N HA 0.424 5.278 4.740 0.189 0.000 0.278 242 N C -1.151 174.420 175.510 0.101 0.000 1.146 242 N CA -0.338 52.756 53.050 0.074 0.000 0.980 242 N CB 1.690 40.235 38.487 0.097 0.000 1.124 242 N HN 0.466 nan 8.380 nan 0.000 0.458 243 I N 1.849 122.394 120.570 -0.041 0.000 2.428 243 I HA 0.441 4.724 4.170 0.189 0.000 0.296 243 I C -1.190 174.753 176.117 -0.290 0.000 0.985 243 I CA -0.362 60.883 61.300 -0.091 0.000 1.260 243 I CB 0.178 38.113 38.000 -0.108 0.000 1.389 243 I HN 0.265 nan 8.210 nan 0.000 0.484 244 F N 5.485 125.118 119.950 -0.529 0.000 2.565 244 F HA 0.685 5.327 4.527 0.193 0.000 0.313 244 F C -0.572 174.818 175.800 -0.683 0.000 1.091 244 F CA -0.714 56.880 58.000 -0.678 0.000 0.915 244 F CB 2.120 40.458 39.000 -1.104 0.000 1.208 244 F HN 0.075 nan 8.300 nan 0.000 0.453 245 V N 2.801 122.537 119.914 -0.295 0.000 2.638 245 V HA 0.309 4.542 4.120 0.189 0.000 0.306 245 V C -1.672 174.403 176.094 -0.031 0.000 1.052 245 V CA -0.973 61.156 62.300 -0.286 0.000 0.885 245 V CB 2.025 33.431 31.823 -0.694 0.000 0.999 245 V HN 0.555 nan 8.190 nan 0.000 0.424 246 Y N 7.039 127.360 120.300 0.034 0.000 2.402 246 Y HA 0.757 5.423 4.550 0.193 0.000 0.332 246 Y C -0.954 175.104 175.900 0.263 0.000 0.960 246 Y CA -1.436 56.763 58.100 0.165 0.000 1.228 246 Y CB 1.104 39.688 38.460 0.207 0.000 1.120 246 Y HN 0.787 nan 8.280 nan 0.000 0.491 247 W N 2.912 124.165 121.300 -0.079 0.000 2.959 247 W HA 0.640 5.416 4.660 0.193 0.000 0.358 247 W C -1.936 174.517 176.519 -0.109 0.000 1.228 247 W CA -1.589 55.687 57.345 -0.116 0.000 1.183 247 W CB 0.325 29.791 29.460 0.010 0.000 1.467 247 W HN 0.264 nan 8.180 nan 0.000 0.578 248 T N 2.536 117.030 114.554 -0.101 0.000 2.767 248 T HA 0.203 4.666 4.350 0.189 0.000 0.288 248 T C -0.019 174.355 174.700 -0.543 0.000 0.963 248 T CA -0.124 61.844 62.100 -0.221 0.000 1.019 248 T CB 0.381 69.155 68.868 -0.156 0.000 0.923 248 T HN 0.456 nan 8.240 nan 0.000 0.468 249 H N 2.154 120.818 119.070 -0.677 0.000 2.581 249 H HA 0.141 4.811 4.556 0.189 0.000 0.369 249 H C 1.106 176.130 175.328 -0.507 0.000 1.351 249 H CA -0.120 55.414 56.048 -0.857 0.000 1.434 249 H CB 0.899 30.394 29.762 -0.444 0.000 1.558 249 H HN 0.749 nan 8.280 nan 0.000 0.608 250 E N -0.159 119.335 120.200 -1.176 0.000 2.118 250 E HA -0.199 4.264 4.350 0.189 0.000 0.195 250 E C 1.126 177.504 176.600 -0.369 0.000 0.992 250 E CA 1.402 57.385 56.400 -0.696 0.000 0.804 250 E CB 0.006 29.284 29.700 -0.704 0.000 0.741 250 E HN 0.601 nan 8.360 nan 0.000 0.458 251 D N -0.496 119.759 120.400 -0.242 0.000 2.352 251 D HA -0.017 4.736 4.640 0.189 0.000 0.232 251 D C 1.175 177.450 176.300 -0.042 0.000 1.055 251 D CA 0.781 54.750 54.000 -0.051 0.000 0.891 251 D CB -0.071 40.779 40.800 0.083 0.000 0.897 251 D HN 0.242 nan 8.370 nan 0.000 0.529 252 G N -0.630 108.113 108.800 -0.094 0.000 2.162 252 G HA2 -0.254 3.819 3.960 0.189 0.000 0.260 252 G HA3 -0.254 3.819 3.960 0.189 0.000 0.260 252 G C 0.099 174.981 174.900 -0.031 0.000 0.976 252 G CA 0.313 45.370 45.100 -0.071 0.000 0.655 252 G HN 0.409 nan 8.290 nan 0.000 0.533 253 V N 1.455 121.371 119.914 0.003 0.000 2.407 253 V HA 0.602 4.836 4.120 0.189 0.000 0.278 253 V C 0.721 176.841 176.094 0.044 0.000 1.037 253 V CA -0.937 61.388 62.300 0.042 0.000 0.900 253 V CB 1.616 33.486 31.823 0.078 0.000 0.983 253 V HN 0.413 nan 8.190 nan 0.000 0.459 254 L N 6.233 127.490 121.223 0.056 0.000 2.462 254 L HA 0.415 4.869 4.340 0.189 0.000 0.272 254 L C 0.166 177.146 176.870 0.183 0.000 1.166 254 L CA 0.630 55.497 54.840 0.045 0.000 0.880 254 L CB -0.089 41.977 42.059 0.012 0.000 1.142 254 L HN 0.959 nan 8.230 nan 0.000 0.473 255 E N 3.799 124.140 120.200 0.235 0.000 2.423 255 E HA 0.511 4.975 4.350 0.189 0.000 0.280 255 E C -1.771 175.149 176.600 0.533 0.000 1.030 255 E CA -1.064 55.592 56.400 0.425 0.000 0.812 255 E CB 1.217 31.134 29.700 0.362 0.000 1.313 255 E HN 0.396 nan 8.360 nan 0.000 0.456 256 L N 1.985 123.565 121.223 0.596 0.000 2.287 256 L HA 0.640 5.093 4.340 0.189 0.000 0.287 256 L C -1.378 175.706 176.870 0.357 0.000 1.022 256 L CA -0.738 54.435 54.840 0.554 0.000 0.814 256 L CB 1.483 43.983 42.059 0.735 0.000 1.217 256 L HN 0.565 nan 8.230 nan 0.000 0.420 257 V N 4.835 124.840 119.914 0.152 0.000 2.769 257 V HA 0.814 5.048 4.120 0.189 0.000 0.312 257 V C -0.768 175.164 176.094 -0.271 0.000 1.061 257 V CA -0.033 62.253 62.300 -0.024 0.000 0.931 257 V CB 2.385 34.192 31.823 -0.026 0.000 1.010 257 V HN 0.926 nan 8.190 nan 0.000 0.433 258 T N 6.560 120.902 114.554 -0.352 0.000 3.105 258 T HA 0.516 4.980 4.350 0.189 0.000 0.321 258 T C -3.064 171.419 174.700 -0.362 0.000 1.135 258 T CA -1.099 60.642 62.100 -0.599 0.000 1.053 258 T CB 2.017 70.125 68.868 -1.267 0.000 1.133 258 T HN 0.556 nan 8.240 nan 0.000 0.463 259 P HA 0.131 nan 4.420 nan 0.000 0.263 259 P C -2.546 174.648 177.300 -0.177 0.000 1.168 259 P CA -0.566 62.421 63.100 -0.188 0.000 0.759 259 P CB -0.153 31.450 31.700 -0.162 0.000 0.782 260 P HA 0.126 nan 4.420 nan 0.000 0.274 260 P C -0.115 177.113 177.300 -0.121 0.000 1.246 260 P CA -0.122 62.912 63.100 -0.109 0.000 0.795 260 P CB 0.435 32.091 31.700 -0.073 0.000 1.006 261 L N 2.000 123.153 121.223 -0.116 0.000 2.650 261 L HA 0.028 4.481 4.340 0.189 0.000 0.239 261 L C 1.348 178.140 176.870 -0.130 0.000 1.412 261 L CA -0.091 54.669 54.840 -0.134 0.000 1.219 261 L CB -1.248 40.733 42.059 -0.129 0.000 1.534 261 L HN 0.397 nan 8.230 nan 0.000 0.430 262 N N 1.205 119.828 118.700 -0.128 0.000 2.043 262 N HA -0.160 4.693 4.740 0.189 0.000 0.193 262 N C 1.337 176.765 175.510 -0.137 0.000 1.037 262 N CA 1.621 54.603 53.050 -0.114 0.000 0.851 262 N CB -0.233 38.185 38.487 -0.114 0.000 1.027 262 N HN 0.381 nan 8.380 nan 0.000 0.422 263 G N -1.992 106.696 108.800 -0.186 0.000 3.732 263 G HA2 -0.092 3.982 3.960 0.189 0.000 0.220 263 G HA3 -0.092 3.982 3.960 0.189 0.000 0.220 263 G C 0.464 175.207 174.900 -0.261 0.000 0.903 263 G CA 0.177 45.149 45.100 -0.213 0.000 0.896 263 G HN 0.760 nan 8.290 nan 0.000 0.685 264 V N -0.395 119.346 119.914 -0.288 0.000 3.578 264 V HA 0.678 4.911 4.120 0.189 0.000 0.290 264 V C 0.706 176.618 176.094 -0.304 0.000 1.376 264 V CA 0.566 62.656 62.300 -0.350 0.000 1.083 264 V CB -0.314 31.200 31.823 -0.515 0.000 0.911 264 V HN 0.803 nan 8.190 nan 0.000 0.433 265 I N -2.276 118.139 120.570 -0.258 0.000 2.740 265 I HA 0.620 4.903 4.170 0.189 0.000 0.303 265 I C -0.775 175.214 176.117 -0.213 0.000 1.044 265 I CA -1.191 59.980 61.300 -0.216 0.000 1.064 265 I CB 1.977 39.873 38.000 -0.173 0.000 1.249 265 I HN -0.067 nan 8.210 nan 0.000 0.433 266 L N 5.694 126.810 121.223 -0.179 0.000 2.290 266 L HA 0.505 4.958 4.340 0.189 0.000 0.284 266 L C -2.179 174.613 176.870 -0.131 0.000 1.078 266 L CA -2.092 52.651 54.840 -0.161 0.000 0.815 266 L CB 0.812 42.804 42.059 -0.112 0.000 1.162 266 L HN 0.523 nan 8.230 nan 0.000 0.435 267 P HA 0.048 nan 4.420 nan 0.000 0.238 267 P C 0.306 177.558 177.300 -0.080 0.000 1.729 267 P CA -0.083 62.947 63.100 -0.118 0.000 1.055 267 P CB -0.167 31.450 31.700 -0.140 0.000 1.980 268 G N 0.878 109.649 108.800 -0.047 0.000 2.391 268 G HA2 -0.008 4.066 3.960 0.189 0.000 0.234 268 G HA3 -0.008 4.066 3.960 0.189 0.000 0.234 268 G C 1.345 176.233 174.900 -0.020 0.000 1.284 268 G CA -0.451 44.640 45.100 -0.014 0.000 0.873 268 G HN 0.151 nan 8.290 nan 0.000 0.549 269 V N 2.907 122.810 119.914 -0.019 0.000 2.358 269 V HA -0.162 4.071 4.120 0.189 0.000 0.246 269 V C 2.937 179.031 176.094 -0.001 0.000 1.047 269 V CA 1.513 63.785 62.300 -0.046 0.000 1.035 269 V CB -0.505 31.295 31.823 -0.038 0.000 0.658 269 V HN 0.561 nan 8.190 nan 0.000 0.452 270 V N 0.309 120.262 119.914 0.066 0.000 2.343 270 V HA -0.268 3.965 4.120 0.189 0.000 0.247 270 V C 2.565 178.639 176.094 -0.034 0.000 1.051 270 V CA 2.358 64.681 62.300 0.038 0.000 1.036 270 V CB -0.848 30.967 31.823 -0.013 0.000 0.654 270 V HN 0.531 nan 8.190 nan 0.000 0.451 271 R N 0.152 120.681 120.500 0.048 0.000 2.097 271 R HA -0.319 4.134 4.340 0.189 0.000 0.236 271 R C 2.431 178.817 176.300 0.143 0.000 1.135 271 R CA 2.594 58.821 56.100 0.211 0.000 0.934 271 R CB -0.435 29.981 30.300 0.193 0.000 0.846 271 R HN 0.496 nan 8.270 nan 0.000 0.431 272 Q N 0.549 120.364 119.800 0.026 0.000 2.045 272 Q HA -0.148 4.306 4.340 0.189 0.000 0.206 272 Q C 2.070 178.047 176.000 -0.038 0.000 0.991 272 Q CA 2.808 58.599 55.803 -0.019 0.000 0.851 272 Q CB -0.390 28.293 28.738 -0.092 0.000 0.911 272 Q HN 0.382 nan 8.270 nan 0.000 0.418 273 S N 0.115 115.727 115.700 -0.147 0.000 2.359 273 S HA -0.134 4.450 4.470 0.189 0.000 0.224 273 S C 1.842 176.451 174.600 0.015 0.000 1.035 273 S CA 1.419 59.503 58.200 -0.193 0.000 1.018 273 S CB -0.442 62.555 63.200 -0.339 0.000 0.876 273 S HN 0.410 nan 8.310 nan 0.000 0.448 274 L N 1.011 122.139 121.223 -0.159 0.000 2.083 274 L HA -0.106 4.347 4.340 0.189 0.000 0.209 274 L C 2.208 179.028 176.870 -0.083 0.000 1.083 274 L CA 0.744 55.337 54.840 -0.412 0.000 0.752 274 L CB -0.673 40.810 42.059 -0.960 0.000 0.899 274 L HN 0.297 nan 8.230 nan 0.000 0.433 275 L N -0.366 120.902 121.223 0.075 0.000 2.027 275 L HA -0.178 4.275 4.340 0.189 0.000 0.206 275 L C 2.339 179.255 176.870 0.077 0.000 1.074 275 L CA 1.674 56.597 54.840 0.138 0.000 0.745 275 L CB -1.304 40.837 42.059 0.138 0.000 0.898 275 L HN 0.284 nan 8.230 nan 0.000 0.433 276 D N -0.100 120.367 120.400 0.111 0.000 2.106 276 D HA -0.240 4.513 4.640 0.189 0.000 0.191 276 D C 2.350 178.666 176.300 0.026 0.000 0.997 276 D CA 1.410 55.503 54.000 0.156 0.000 0.834 276 D CB -0.185 40.865 40.800 0.416 0.000 0.956 276 D HN 0.259 nan 8.370 nan 0.000 0.448 277 M N 0.671 120.267 119.600 -0.006 0.000 2.065 277 M HA -0.185 4.409 4.480 0.189 0.000 0.259 277 M C 2.459 178.264 176.300 -0.826 0.000 1.071 277 M CA 1.826 56.878 55.300 -0.415 0.000 1.109 277 M CB -0.417 31.969 32.600 -0.358 0.000 1.313 277 M HN -0.004 nan 8.290 nan 0.000 0.408 278 A N 0.112 122.625 122.820 -0.512 0.000 1.908 278 A HA -0.231 4.202 4.320 0.189 0.000 0.218 278 A C 2.026 179.465 177.584 -0.243 0.000 1.181 278 A CA 1.805 53.632 52.037 -0.350 0.000 0.627 278 A CB -0.871 18.203 19.000 0.122 0.000 0.818 278 A HN 0.631 nan 8.150 nan 0.000 0.445 279 Q N -1.041 118.683 119.800 -0.126 0.000 2.170 279 Q HA -0.123 4.330 4.340 0.189 0.000 0.203 279 Q C 2.120 178.079 176.000 -0.069 0.000 0.976 279 Q CA 1.714 57.478 55.803 -0.066 0.000 0.858 279 Q CB -0.404 28.329 28.738 -0.009 0.000 0.907 279 Q HN 0.696 nan 8.270 nan 0.000 0.433 280 T N 0.224 114.706 114.554 -0.120 0.000 2.639 280 T HA -0.147 4.317 4.350 0.189 0.000 0.261 280 T C 1.232 175.971 174.700 0.065 0.000 1.053 280 T CA 1.042 63.107 62.100 -0.058 0.000 1.158 280 T CB -0.292 68.508 68.868 -0.113 0.000 0.863 280 T HN 0.396 nan 8.240 nan 0.000 0.413 281 W N 1.054 122.315 121.300 -0.066 0.000 2.292 281 W HA -0.052 4.721 4.660 0.189 0.000 0.304 281 W C 2.150 178.596 176.519 -0.123 0.000 1.228 281 W CA 1.038 58.324 57.345 -0.099 0.000 1.241 281 W CB -1.584 27.792 29.460 -0.140 0.000 1.142 281 W HN 0.579 nan 8.180 nan 0.000 0.520 282 G N 0.147 108.982 108.800 0.059 0.000 2.187 282 G HA2 -0.376 3.697 3.960 0.189 0.000 0.261 282 G HA3 -0.376 3.697 3.960 0.189 0.000 0.261 282 G C 0.869 175.756 174.900 -0.023 0.000 1.000 282 G CA 0.772 45.867 45.100 -0.009 0.000 0.718 282 G HN 0.446 nan 8.290 nan 0.000 0.519 283 E N -1.263 118.887 120.200 -0.083 0.000 2.435 283 E HA 0.360 4.823 4.350 0.189 0.000 0.195 283 E C 0.686 177.395 176.600 0.181 0.000 1.029 283 E CA 0.815 57.238 56.400 0.039 0.000 0.865 283 E CB 0.082 29.863 29.700 0.135 0.000 0.833 283 E HN 0.895 nan 8.360 nan 0.000 0.510 284 F N -2.570 117.505 119.950 0.209 0.000 2.807 284 F HA 0.369 5.008 4.527 0.185 0.000 0.316 284 F C -0.891 175.032 175.800 0.205 0.000 1.162 284 F CA -1.600 56.527 58.000 0.212 0.000 0.910 284 F CB 0.852 40.027 39.000 0.292 0.000 1.314 284 F HN -0.423 nan 8.300 nan 0.000 0.454 285 R N 1.702 122.480 120.500 0.464 0.000 2.449 285 R HA 0.537 4.991 4.340 0.189 0.000 0.296 285 R C -1.642 174.917 176.300 0.432 0.000 1.047 285 R CA -0.142 56.152 56.100 0.324 0.000 1.018 285 R CB 0.764 31.207 30.300 0.239 0.000 0.962 285 R HN 0.654 nan 8.270 nan 0.000 0.428 286 V N 6.064 126.143 119.914 0.276 0.000 2.378 286 V HA 0.382 4.615 4.120 0.189 0.000 0.288 286 V C -0.464 175.738 176.094 0.179 0.000 1.016 286 V CA -0.597 61.875 62.300 0.286 0.000 0.840 286 V CB 1.501 33.443 31.823 0.199 0.000 0.994 286 V HN 0.563 nan 8.190 nan 0.000 0.431 287 V N 4.722 124.734 119.914 0.165 0.000 2.841 287 V HA 0.577 4.810 4.120 0.189 0.000 0.310 287 V C -0.682 175.428 176.094 0.028 0.000 1.090 287 V CA -0.409 61.941 62.300 0.083 0.000 0.930 287 V CB 2.584 34.447 31.823 0.066 0.000 1.014 287 V HN 0.971 nan 8.190 nan 0.000 0.425 288 E N 5.428 125.625 120.200 -0.004 0.000 2.134 288 E HA 0.694 5.157 4.350 0.189 0.000 0.278 288 E C -0.484 176.093 176.600 -0.039 0.000 0.959 288 E CA -0.491 55.877 56.400 -0.053 0.000 0.783 288 E CB 1.712 31.377 29.700 -0.058 0.000 1.095 288 E HN 0.623 nan 8.360 nan 0.000 0.399 289 R N 1.307 121.776 120.500 -0.051 0.000 2.728 289 R HA 0.240 4.694 4.340 0.189 0.000 0.274 289 R C -1.269 175.020 176.300 -0.020 0.000 1.032 289 R CA -0.602 55.486 56.100 -0.020 0.000 0.866 289 R CB 1.099 31.402 30.300 0.005 0.000 1.263 289 R HN 0.339 nan 8.270 nan 0.000 0.475 290 T N 2.825 117.387 114.554 0.013 0.000 2.916 290 T HA 0.313 4.777 4.350 0.189 0.000 0.303 290 T C 0.092 174.826 174.700 0.057 0.000 1.025 290 T CA 0.279 62.396 62.100 0.028 0.000 1.142 290 T CB 0.002 68.903 68.868 0.055 0.000 0.947 290 T HN 0.278 nan 8.240 nan 0.000 0.544 291 I N 3.273 123.857 120.570 0.024 0.000 2.406 291 I HA 0.391 4.674 4.170 0.189 0.000 0.290 291 I C 0.629 176.774 176.117 0.047 0.000 0.999 291 I CA -0.868 60.450 61.300 0.030 0.000 1.124 291 I CB 2.015 39.945 38.000 -0.117 0.000 1.289 291 I HN 0.623 nan 8.210 nan 0.000 0.441 292 T N 2.685 117.292 114.554 0.089 0.000 2.912 292 T HA 0.364 4.827 4.350 0.189 0.000 0.288 292 T C 1.003 175.725 174.700 0.037 0.000 1.030 292 T CA -0.891 61.249 62.100 0.067 0.000 1.020 292 T CB 1.836 70.748 68.868 0.074 0.000 1.056 292 T HN 0.382 nan 8.240 nan 0.000 0.480 293 M N 1.083 120.674 119.600 -0.015 0.000 2.202 293 M HA -0.052 4.541 4.480 0.189 0.000 0.262 293 M C 2.164 178.452 176.300 -0.021 0.000 1.063 293 M CA 1.601 56.837 55.300 -0.108 0.000 1.097 293 M CB -1.223 31.193 32.600 -0.307 0.000 1.382 293 M HN 0.868 nan 8.290 nan 0.000 0.413 294 K N 0.529 120.941 120.400 0.021 0.000 2.001 294 K HA -0.237 4.196 4.320 0.189 0.000 0.214 294 K C 1.891 178.534 176.600 0.072 0.000 1.050 294 K CA 1.894 58.207 56.287 0.044 0.000 0.934 294 K CB -0.153 32.366 32.500 0.032 0.000 0.718 294 K HN 0.444 nan 8.250 nan 0.000 0.443 295 Q N 0.343 120.210 119.800 0.111 0.000 2.135 295 Q HA -0.199 4.254 4.340 0.189 0.000 0.204 295 Q C 2.212 178.373 176.000 0.268 0.000 0.981 295 Q CA 1.509 57.421 55.803 0.183 0.000 0.856 295 Q CB -0.179 28.755 28.738 0.326 0.000 0.902 295 Q HN 0.272 nan 8.270 nan 0.000 0.425 296 L N 0.509 121.868 121.223 0.227 0.000 2.056 296 L HA -0.148 4.306 4.340 0.189 0.000 0.207 296 L C 1.928 178.878 176.870 0.133 0.000 1.078 296 L CA 1.451 56.410 54.840 0.199 0.000 0.749 296 L CB -0.244 41.838 42.059 0.038 0.000 0.901 296 L HN 0.178 nan 8.230 nan 0.000 0.433 297 L N -0.835 120.439 121.223 0.083 0.000 2.017 297 L HA -0.204 4.249 4.340 0.189 0.000 0.208 297 L C 2.797 179.712 176.870 0.075 0.000 1.073 297 L CA 1.591 56.477 54.840 0.076 0.000 0.745 297 L CB -0.674 41.433 42.059 0.080 0.000 0.894 297 L HN 0.282 nan 8.230 nan 0.000 0.432 298 R N 0.482 121.021 120.500 0.064 0.000 2.081 298 R HA -0.171 4.282 4.340 0.189 0.000 0.235 298 R C 2.272 178.592 176.300 0.032 0.000 1.131 298 R CA 1.462 57.582 56.100 0.033 0.000 0.960 298 R CB -0.211 30.091 30.300 0.003 0.000 0.856 298 R HN 0.351 nan 8.270 nan 0.000 0.436 299 A N 1.025 123.889 122.820 0.073 0.000 1.969 299 A HA -0.093 4.340 4.320 0.189 0.000 0.218 299 A C 2.189 179.834 177.584 0.101 0.000 1.169 299 A CA 0.928 53.014 52.037 0.081 0.000 0.635 299 A CB -0.367 18.785 19.000 0.254 0.000 0.810 299 A HN 0.325 nan 8.150 nan 0.000 0.445 300 L N -0.752 120.538 121.223 0.112 0.000 2.027 300 L HA -0.189 4.264 4.340 0.189 0.000 0.206 300 L C 2.690 179.603 176.870 0.073 0.000 1.074 300 L CA 1.591 56.488 54.840 0.095 0.000 0.745 300 L CB -0.604 41.508 42.059 0.089 0.000 0.898 300 L HN 0.466 nan 8.230 nan 0.000 0.433 301 E N 0.280 120.515 120.200 0.058 0.000 2.038 301 E HA -0.237 4.227 4.350 0.189 0.000 0.195 301 E C 1.602 178.220 176.600 0.029 0.000 1.000 301 E CA 1.431 57.857 56.400 0.043 0.000 0.803 301 E CB -0.120 29.599 29.700 0.033 0.000 0.750 301 E HN 0.585 nan 8.360 nan 0.000 0.448 302 E N 0.104 120.313 120.200 0.015 0.000 2.485 302 E HA 0.078 4.541 4.350 0.189 0.000 0.194 302 E C 0.626 177.228 176.600 0.004 0.000 1.098 302 E CA 0.263 56.662 56.400 -0.002 0.000 0.878 302 E CB 0.055 29.739 29.700 -0.027 0.000 0.939 302 E HN 0.288 nan 8.360 nan 0.000 0.503 303 G N 2.540 111.357 108.800 0.027 0.000 2.393 303 G HA2 -0.339 3.734 3.960 0.189 0.000 0.299 303 G HA3 -0.339 3.734 3.960 0.189 0.000 0.299 303 G C 0.542 175.455 174.900 0.023 0.000 0.990 303 G CA 0.516 45.638 45.100 0.037 0.000 1.118 303 G HN 0.333 nan 8.290 nan 0.000 0.513 304 R N -1.410 119.106 120.500 0.027 0.000 2.397 304 R HA 0.265 4.719 4.340 0.189 0.000 0.241 304 R C 0.792 177.141 176.300 0.081 0.000 0.914 304 R CA -0.089 56.012 56.100 0.003 0.000 1.071 304 R CB 0.995 31.248 30.300 -0.077 0.000 1.116 304 R HN 0.323 nan 8.270 nan 0.000 0.524 305 V N 1.536 121.532 119.914 0.137 0.000 2.432 305 V HA 0.210 4.443 4.120 0.189 0.000 0.275 305 V C 0.876 177.041 176.094 0.119 0.000 1.043 305 V CA -0.135 62.283 62.300 0.196 0.000 0.925 305 V CB 1.522 33.463 31.823 0.197 0.000 0.985 305 V HN 0.237 nan 8.190 nan 0.000 0.466 306 R N 2.588 123.153 120.500 0.109 0.000 2.084 306 R HA 0.315 4.768 4.340 0.189 0.000 0.209 306 R C -0.095 176.314 176.300 0.182 0.000 1.173 306 R CA 0.317 56.475 56.100 0.096 0.000 1.053 306 R CB 0.533 30.827 30.300 -0.010 0.000 0.948 306 R HN 0.692 nan 8.270 nan 0.000 0.460 307 E N 0.471 120.846 120.200 0.291 0.000 2.314 307 E HA 0.439 4.902 4.350 0.189 0.000 0.272 307 E C -1.571 175.252 176.600 0.371 0.000 0.884 307 E CA -0.652 55.952 56.400 0.340 0.000 0.753 307 E CB 3.385 33.327 29.700 0.403 0.000 1.213 307 E HN -0.189 nan 8.360 nan 0.000 0.432 308 V N 3.074 123.193 119.914 0.341 0.000 2.638 308 V HA 0.665 4.898 4.120 0.189 0.000 0.306 308 V C -1.079 175.227 176.094 0.353 0.000 1.052 308 V CA -0.753 61.672 62.300 0.209 0.000 0.885 308 V CB 0.812 32.673 31.823 0.064 0.000 0.999 308 V HN 0.686 nan 8.190 nan 0.000 0.424 309 F N 1.590 121.603 119.950 0.105 0.000 2.807 309 F HA 0.932 5.567 4.527 0.180 0.000 0.316 309 F C -0.076 175.808 175.800 0.140 0.000 1.162 309 F CA -0.832 57.230 58.000 0.103 0.000 0.910 309 F CB 1.168 40.214 39.000 0.077 0.000 1.314 309 F HN 0.678 nan 8.300 nan 0.000 0.454 310 G N -0.053 108.889 108.800 0.236 0.000 2.511 310 G HA2 0.643 4.716 3.960 0.189 0.000 0.318 310 G HA3 0.643 4.716 3.960 0.189 0.000 0.318 310 G C -1.558 173.474 174.900 0.220 0.000 1.210 310 G CA -0.657 44.545 45.100 0.170 0.000 0.969 310 G HN 1.111 nan 8.290 nan 0.000 0.484 311 S N -1.225 114.576 115.700 0.168 0.000 2.568 311 S HA 0.946 5.529 4.470 0.189 0.000 0.302 311 S C -0.107 174.532 174.600 0.066 0.000 1.082 311 S CA -0.243 58.001 58.200 0.073 0.000 1.009 311 S CB 2.141 65.330 63.200 -0.018 0.000 1.069 311 S HN 2.009 nan 8.310 nan 0.000 0.500 312 G N 0.011 108.823 108.800 0.021 0.000 2.377 312 G HA2 0.405 4.478 3.960 0.189 0.000 0.297 312 G HA3 0.405 4.478 3.960 0.189 0.000 0.297 312 G C -0.041 174.849 174.900 -0.017 0.000 1.547 312 G CA -0.356 44.751 45.100 0.012 0.000 0.833 312 G HN 0.585 nan 8.290 nan 0.000 0.583 313 T N 1.003 115.565 114.554 0.014 0.000 3.007 313 T HA 0.106 4.569 4.350 0.189 0.000 0.270 313 T C 2.581 177.249 174.700 -0.052 0.000 1.107 313 T CA 2.020 64.144 62.100 0.040 0.000 1.118 313 T CB -0.039 68.923 68.868 0.157 0.000 0.889 313 T HN 0.971 nan 8.240 nan 0.000 0.506 314 A N 1.139 123.838 122.820 -0.201 0.000 1.898 314 A HA -0.065 4.368 4.320 0.189 0.000 0.216 314 A C 2.403 179.542 177.584 -0.740 0.000 1.181 314 A CA 1.509 53.239 52.037 -0.511 0.000 0.620 314 A CB -0.684 17.922 19.000 -0.656 0.000 0.819 314 A HN 0.779 nan 8.150 nan 0.000 0.442 315 C N -4.303 114.717 119.300 -0.466 0.000 3.785 315 C HA 0.471 5.044 4.460 0.189 0.000 0.312 315 C C 1.151 176.140 174.990 -0.002 0.000 1.566 315 C CA 0.336 59.177 59.018 -0.295 0.000 1.837 315 C CB 0.292 27.858 27.740 -0.290 0.000 2.826 315 C HN 0.554 nan 8.230 nan 0.000 0.667 316 Q N 1.011 120.786 119.800 -0.042 0.000 2.446 316 Q HA -0.249 4.204 4.340 0.189 0.000 0.184 316 Q C 0.295 176.295 176.000 0.000 0.000 2.887 316 Q CA 2.744 58.524 55.803 -0.038 0.000 0.208 316 Q CB -2.155 26.557 28.738 -0.043 0.000 0.206 316 Q HN 1.179 nan 8.270 nan 0.000 0.395 317 V N -1.005 118.956 119.914 0.079 0.000 2.656 317 V HA 0.746 4.979 4.120 0.189 0.000 0.307 317 V C -0.262 175.959 176.094 0.212 0.000 1.051 317 V CA -0.671 61.683 62.300 0.090 0.000 0.893 317 V CB 2.298 34.080 31.823 -0.069 0.000 0.999 317 V HN 0.567 nan 8.190 nan 0.000 0.426 318 C N 6.397 125.852 119.300 0.257 0.000 2.432 318 C HA 0.711 5.284 4.460 0.189 0.000 0.334 318 C C -2.854 172.299 174.990 0.272 0.000 1.155 318 C CA -1.433 57.769 59.018 0.306 0.000 1.335 318 C CB 1.662 29.588 27.740 0.311 0.000 1.964 318 C HN 0.854 nan 8.230 nan 0.000 0.444 319 P HA 0.254 nan 4.420 nan 0.000 0.269 319 P C -1.068 176.338 177.300 0.177 0.000 1.209 319 P CA 0.046 63.235 63.100 0.149 0.000 0.776 319 P CB 0.556 32.261 31.700 0.008 0.000 0.876 320 V N 3.566 123.596 119.914 0.193 0.000 2.531 320 V HA 0.248 4.482 4.120 0.189 0.000 0.301 320 V C 0.787 177.004 176.094 0.205 0.000 1.034 320 V CA -0.244 62.172 62.300 0.194 0.000 0.865 320 V CB 1.323 33.228 31.823 0.137 0.000 0.995 320 V HN 0.766 nan 8.190 nan 0.000 0.424 321 H N 3.383 122.464 119.070 0.019 0.000 2.986 321 H HA 0.418 5.088 4.556 0.189 0.000 0.267 321 H C 0.350 175.646 175.328 -0.052 0.000 1.072 321 H CA -0.451 55.575 56.048 -0.037 0.000 1.202 321 H CB 0.693 30.468 29.762 0.022 0.000 1.535 321 H HN 0.539 nan 8.280 nan 0.000 0.522 322 R N 0.586 120.978 120.500 -0.180 0.000 2.535 322 R HA 0.554 5.008 4.340 0.189 0.000 0.274 322 R C -1.926 174.327 176.300 -0.078 0.000 1.090 322 R CA -0.524 55.445 56.100 -0.218 0.000 0.930 322 R CB 1.766 31.817 30.300 -0.415 0.000 1.223 322 R HN 0.131 nan 8.270 nan 0.000 0.441 323 I N 5.175 125.719 120.570 -0.043 0.000 2.468 323 I HA 0.249 4.532 4.170 0.189 0.000 0.285 323 I C -1.001 175.136 176.117 0.032 0.000 1.039 323 I CA -1.026 60.269 61.300 -0.009 0.000 1.074 323 I CB 1.984 39.973 38.000 -0.019 0.000 1.228 323 I HN 0.419 nan 8.210 nan 0.000 0.436 324 L N 8.466 129.713 121.223 0.040 0.000 2.260 324 L HA 0.390 4.843 4.340 0.189 0.000 0.289 324 L C -1.378 175.580 176.870 0.147 0.000 1.057 324 L CA 0.041 54.922 54.840 0.068 0.000 0.811 324 L CB 0.301 42.379 42.059 0.031 0.000 1.184 324 L HN 0.505 nan 8.230 nan 0.000 0.429 325 Y N 5.046 125.346 120.300 -0.000 0.000 2.386 325 Y HA 0.320 4.984 4.550 0.189 0.000 0.334 325 Y C 0.405 176.316 175.900 0.020 0.000 1.002 325 Y CA -0.956 57.150 58.100 0.009 0.000 1.068 325 Y CB 1.027 39.502 38.460 0.024 0.000 1.203 325 Y HN 0.701 nan 8.280 nan 0.000 0.443 326 K N 4.795 124.960 120.400 -0.392 0.000 3.117 326 K HA -0.255 4.178 4.320 0.189 0.000 0.269 326 K C -0.433 176.078 176.600 -0.149 0.000 1.098 326 K CA 1.313 57.385 56.287 -0.359 0.000 0.785 326 K CB -0.930 31.267 32.500 -0.506 0.000 1.242 326 K HN 1.017 nan 8.250 nan 0.000 0.491 327 D N -1.451 118.904 120.400 -0.076 0.000 3.079 327 D HA -0.175 4.579 4.640 0.189 0.000 0.214 327 D C -0.396 175.899 176.300 -0.009 0.000 1.145 327 D CA 1.406 55.388 54.000 -0.031 0.000 0.958 327 D CB -0.471 40.308 40.800 -0.035 0.000 1.117 327 D HN 0.467 nan 8.370 nan 0.000 0.416 328 R N 0.387 120.891 120.500 0.006 0.000 2.265 328 R HA 0.388 4.842 4.340 0.189 0.000 0.328 328 R C -0.371 175.971 176.300 0.069 0.000 0.969 328 R CA -0.664 55.460 56.100 0.040 0.000 0.832 328 R CB 0.715 31.049 30.300 0.057 0.000 1.139 328 R HN -0.067 nan 8.270 nan 0.000 0.457 329 N N 3.024 121.753 118.700 0.050 0.000 2.405 329 N HA 0.113 4.966 4.740 0.189 0.000 0.260 329 N C -0.934 174.613 175.510 0.062 0.000 1.152 329 N CA 0.096 53.172 53.050 0.045 0.000 0.948 329 N CB 0.552 39.055 38.487 0.027 0.000 1.111 329 N HN 0.310 nan 8.380 nan 0.000 0.485 330 L N 2.683 123.943 121.223 0.062 0.000 2.264 330 L HA 0.298 4.751 4.340 0.189 0.000 0.289 330 L C 0.188 177.086 176.870 0.048 0.000 1.044 330 L CA -0.972 53.909 54.840 0.069 0.000 0.807 330 L CB 0.701 42.796 42.059 0.060 0.000 1.192 330 L HN 0.566 nan 8.230 nan 0.000 0.425 331 H N 4.694 123.768 119.070 0.008 0.000 2.646 331 H HA 0.362 5.032 4.556 0.190 0.000 0.325 331 H C -0.706 174.642 175.328 0.033 0.000 1.075 331 H CA -0.296 55.753 56.048 0.001 0.000 1.421 331 H CB 0.708 30.479 29.762 0.015 0.000 1.461 331 H HN 0.318 nan 8.280 nan 0.000 0.525 332 I N 7.926 128.115 120.570 -0.634 0.000 2.362 332 I HA 0.183 4.466 4.170 0.189 0.000 0.289 332 I C -1.861 173.925 176.117 -0.553 0.000 0.994 332 I CA -2.905 58.163 61.300 -0.387 0.000 1.158 332 I CB 1.408 39.330 38.000 -0.129 0.000 1.315 332 I HN 0.672 nan 8.210 nan 0.000 0.451 333 P HA -0.013 nan 4.420 nan 0.000 0.244 333 P C 1.288 178.621 177.300 0.055 0.000 1.211 333 P CA 0.616 63.712 63.100 -0.006 0.000 0.760 333 P CB -0.091 31.671 31.700 0.102 0.000 0.961 334 T N 0.118 114.697 114.554 0.041 0.000 2.592 334 T HA -0.219 4.244 4.350 0.189 0.000 0.267 334 T C 1.697 176.441 174.700 0.073 0.000 1.060 334 T CA 1.617 63.771 62.100 0.090 0.000 1.167 334 T CB -0.581 68.355 68.868 0.112 0.000 0.863 334 T HN 0.082 nan 8.240 nan 0.000 0.431 335 M N 0.881 120.522 119.600 0.069 0.000 2.279 335 M HA 0.004 4.598 4.480 0.189 0.000 0.264 335 M C 1.995 178.329 176.300 0.058 0.000 1.062 335 M CA 1.262 56.590 55.300 0.047 0.000 1.099 335 M CB -1.215 31.412 32.600 0.045 0.000 1.394 335 M HN 0.263 nan 8.290 nan 0.000 0.426 336 E N 0.290 120.545 120.200 0.092 0.000 2.427 336 E HA -0.019 4.444 4.350 0.189 0.000 0.196 336 E C 0.690 177.329 176.600 0.064 0.000 1.028 336 E CA 0.405 56.856 56.400 0.085 0.000 0.864 336 E CB -0.031 29.741 29.700 0.121 0.000 0.813 336 E HN 0.395 nan 8.360 nan 0.000 0.514 337 N N -0.305 118.434 118.700 0.065 0.000 2.458 337 N HA 0.175 5.029 4.740 0.189 0.000 0.274 337 N C 0.320 175.857 175.510 0.045 0.000 1.242 337 N CA 0.632 53.719 53.050 0.061 0.000 0.904 337 N CB 1.407 39.945 38.487 0.084 0.000 1.206 337 N HN 0.224 nan 8.380 nan 0.000 0.510 338 G N 1.539 110.351 108.800 0.021 0.000 2.472 338 G HA2 -0.182 3.891 3.960 0.189 0.000 0.217 338 G HA3 -0.182 3.891 3.960 0.189 0.000 0.217 338 G C -2.431 172.451 174.900 -0.029 0.000 2.125 338 G CA -0.626 44.469 45.100 -0.008 0.000 1.637 338 G HN 0.240 nan 8.290 nan 0.000 0.548 339 P HA 0.284 nan 4.420 nan 0.000 0.274 339 P C 0.521 177.778 177.300 -0.072 0.000 1.291 339 P CA 0.648 63.725 63.100 -0.038 0.000 0.815 339 P CB 1.418 33.079 31.700 -0.065 0.000 0.897 340 E N 3.426 123.605 120.200 -0.036 0.000 2.049 340 E HA -0.242 4.221 4.350 0.189 0.000 0.198 340 E C 1.498 178.008 176.600 -0.149 0.000 1.007 340 E CA 1.241 57.602 56.400 -0.065 0.000 0.809 340 E CB -0.325 29.369 29.700 -0.010 0.000 0.749 340 E HN 0.298 nan 8.360 nan 0.000 0.450 341 L N 0.672 121.778 121.223 -0.194 0.000 2.056 341 L HA -0.049 4.405 4.340 0.189 0.000 0.207 341 L C 2.207 178.837 176.870 -0.401 0.000 1.078 341 L CA 1.493 56.093 54.840 -0.401 0.000 0.749 341 L CB -0.383 41.294 42.059 -0.637 0.000 0.901 341 L HN 0.322 nan 8.230 nan 0.000 0.433 342 I N -0.952 119.406 120.570 -0.354 0.000 2.163 342 I HA -0.364 3.919 4.170 0.189 0.000 0.243 342 I C 2.429 178.432 176.117 -0.190 0.000 1.085 342 I CA 1.581 62.660 61.300 -0.368 0.000 1.347 342 I CB -0.375 37.370 38.000 -0.424 0.000 1.044 342 I HN 0.269 nan 8.210 nan 0.000 0.408 343 L N 0.147 121.263 121.223 -0.179 0.000 2.012 343 L HA -0.259 4.194 4.340 0.189 0.000 0.210 343 L C 2.806 179.626 176.870 -0.084 0.000 1.073 343 L CA 1.467 56.230 54.840 -0.128 0.000 0.748 343 L CB -0.611 41.374 42.059 -0.122 0.000 0.891 343 L HN 0.252 nan 8.230 nan 0.000 0.431 344 R N 0.016 120.438 120.500 -0.130 0.000 2.080 344 R HA -0.202 4.252 4.340 0.189 0.000 0.236 344 R C 2.410 178.758 176.300 0.080 0.000 1.137 344 R CA 1.811 57.847 56.100 -0.106 0.000 0.943 344 R CB -0.463 29.667 30.300 -0.283 0.000 0.846 344 R HN 0.162 nan 8.270 nan 0.000 0.431 345 F N 1.039 121.050 119.950 0.101 0.000 2.043 345 F HA -0.354 4.292 4.527 0.197 0.000 0.297 345 F C 2.977 178.781 175.800 0.007 0.000 1.121 345 F CA 1.788 59.836 58.000 0.079 0.000 1.199 345 F CB -0.437 38.517 39.000 -0.077 0.000 0.968 345 F HN 0.305 nan 8.300 nan 0.000 0.478 346 Q N 1.060 120.953 119.800 0.155 0.000 2.045 346 Q HA -0.323 4.130 4.340 0.189 0.000 0.206 346 Q C 2.233 178.273 176.000 0.066 0.000 0.991 346 Q CA 2.237 58.080 55.803 0.067 0.000 0.851 346 Q CB -0.282 28.454 28.738 -0.003 0.000 0.911 346 Q HN 0.347 nan 8.270 nan 0.000 0.418 347 K N -0.001 120.431 120.400 0.052 0.000 2.063 347 K HA -0.196 4.237 4.320 0.189 0.000 0.208 347 K C 1.970 178.614 176.600 0.073 0.000 1.048 347 K CA 1.651 57.963 56.287 0.042 0.000 0.928 347 K CB -0.015 32.491 32.500 0.010 0.000 0.713 347 K HN 0.290 nan 8.250 nan 0.000 0.442 348 E N 0.400 120.679 120.200 0.131 0.000 2.072 348 E HA -0.161 4.302 4.350 0.189 0.000 0.191 348 E C 2.097 178.760 176.600 0.105 0.000 0.985 348 E CA 1.017 57.510 56.400 0.155 0.000 0.801 348 E CB 0.001 29.872 29.700 0.286 0.000 0.750 348 E HN 0.336 nan 8.360 nan 0.000 0.452 349 L N 0.760 122.035 121.223 0.087 0.000 2.093 349 L HA -0.195 4.258 4.340 0.189 0.000 0.208 349 L C 2.643 179.464 176.870 -0.083 0.000 1.085 349 L CA 1.154 55.980 54.840 -0.023 0.000 0.755 349 L CB -0.336 41.654 42.059 -0.115 0.000 0.904 349 L HN 0.052 nan 8.230 nan 0.000 0.435 350 K N 0.710 121.113 120.400 0.005 0.000 2.032 350 K HA -0.219 4.215 4.320 0.189 0.000 0.209 350 K C 1.887 178.572 176.600 0.143 0.000 1.048 350 K CA 1.725 58.080 56.287 0.113 0.000 0.927 350 K CB -0.020 32.532 32.500 0.087 0.000 0.712 350 K HN 0.308 nan 8.250 nan 0.000 0.441 351 E N 0.102 120.350 120.200 0.079 0.000 2.204 351 E HA -0.154 4.309 4.350 0.189 0.000 0.194 351 E C 2.006 178.648 176.600 0.070 0.000 0.989 351 E CA 1.103 57.551 56.400 0.079 0.000 0.824 351 E CB -0.022 29.715 29.700 0.061 0.000 0.756 351 E HN 0.420 nan 8.360 nan 0.000 0.477 352 I N 0.907 121.497 120.570 0.034 0.000 2.339 352 I HA -0.219 4.065 4.170 0.189 0.000 0.245 352 I C 2.393 178.511 176.117 0.002 0.000 1.096 352 I CA 0.845 62.169 61.300 0.039 0.000 1.408 352 I CB -0.087 37.920 38.000 0.012 0.000 1.092 352 I HN 0.036 nan 8.210 nan 0.000 0.423 353 Q N 0.008 119.693 119.800 -0.192 0.000 2.079 353 Q HA -0.185 4.269 4.340 0.189 0.000 0.200 353 Q C 1.443 177.126 176.000 -0.528 0.000 0.974 353 Q CA 1.614 57.070 55.803 -0.578 0.000 0.840 353 Q CB -0.155 27.718 28.738 -1.443 0.000 0.898 353 Q HN 0.540 nan 8.270 nan 0.000 0.430 354 Y N -0.297 119.901 120.300 -0.170 0.000 2.461 354 Y HA 0.225 4.903 4.550 0.214 0.000 0.277 354 Y C 1.176 177.092 175.900 0.025 0.000 1.182 354 Y CA 0.294 58.376 58.100 -0.029 0.000 1.276 354 Y CB 0.468 38.914 38.460 -0.023 0.000 1.087 354 Y HN 0.201 nan 8.280 nan 0.000 0.519 355 G N 0.618 109.488 108.800 0.116 0.000 2.246 355 G HA2 -0.269 3.804 3.960 0.189 0.000 0.273 355 G HA3 -0.269 3.804 3.960 0.189 0.000 0.273 355 G C 0.669 175.632 174.900 0.105 0.000 1.055 355 G CA 0.543 45.709 45.100 0.111 0.000 0.851 355 G HN 0.307 nan 8.290 nan 0.000 0.500 356 I N -0.180 120.452 120.570 0.103 0.000 2.480 356 I HA 0.110 4.394 4.170 0.189 0.000 0.251 356 I C 1.746 177.905 176.117 0.069 0.000 1.124 356 I CA 1.645 62.992 61.300 0.078 0.000 1.444 356 I CB -0.672 37.368 38.000 0.067 0.000 1.098 356 I HN 0.674 nan 8.210 nan 0.000 0.428 357 R N 1.066 121.614 120.500 0.080 0.000 2.561 357 R HA 0.756 5.209 4.340 0.189 0.000 0.297 357 R C -0.504 175.860 176.300 0.106 0.000 0.969 357 R CA -0.697 55.451 56.100 0.080 0.000 0.879 357 R CB 1.859 32.206 30.300 0.078 0.000 1.178 357 R HN -0.081 nan 8.270 nan 0.000 0.445 358 A N 2.613 125.489 122.820 0.092 0.000 2.466 358 A HA 0.232 4.666 4.320 0.189 0.000 0.238 358 A C -0.496 177.183 177.584 0.157 0.000 1.074 358 A CA 0.263 52.364 52.037 0.107 0.000 0.774 358 A CB 0.240 19.277 19.000 0.062 0.000 1.015 358 A HN 0.873 nan 8.150 nan 0.000 0.498 359 H N 0.196 119.302 119.070 0.061 0.000 3.140 359 H HA 0.111 4.786 4.556 0.197 0.000 0.336 359 H C 0.543 175.938 175.328 0.110 0.000 1.142 359 H CA 0.225 56.299 56.048 0.043 0.000 1.308 359 H CB 1.059 30.838 29.762 0.028 0.000 1.970 359 H HN 0.852 nan 8.280 nan 0.000 0.521 360 E N 2.232 122.237 120.200 -0.325 0.000 2.273 360 E HA -0.173 4.290 4.350 0.189 0.000 0.198 360 E C 0.818 177.712 176.600 0.490 0.000 1.002 360 E CA 1.213 57.612 56.400 -0.001 0.000 0.828 360 E CB 0.040 29.610 29.700 -0.216 0.000 0.747 360 E HN 0.449 nan 8.360 nan 0.000 0.491 361 W N 0.662 122.392 121.300 0.716 0.000 2.519 361 W HA 0.132 4.913 4.660 0.201 0.000 0.266 361 W C 0.382 177.166 176.519 0.443 0.000 1.253 361 W CA 0.042 57.705 57.345 0.530 0.000 1.274 361 W CB -0.190 29.429 29.460 0.266 0.000 1.114 361 W HN 0.095 nan 8.180 nan 0.000 0.596 362 M N 0.186 120.173 119.600 0.645 0.000 2.108 362 M HA 0.128 4.721 4.480 0.189 0.000 0.354 362 M C -0.862 175.690 176.300 0.420 0.000 1.229 362 M CA -1.175 54.386 55.300 0.435 0.000 1.081 362 M CB -0.207 32.592 32.600 0.332 0.000 1.606 362 M HN -0.181 nan 8.290 nan 0.000 0.467 363 F N 6.663 126.673 119.950 0.100 0.000 2.313 363 F HA 0.502 5.136 4.527 0.179 0.000 0.369 363 F C -2.194 173.637 175.800 0.052 0.000 1.109 363 F CA -2.405 55.632 58.000 0.060 0.000 1.132 363 F CB 0.799 39.632 39.000 -0.278 0.000 1.291 363 F HN 0.363 nan 8.300 nan 0.000 0.496 364 P HA 0.033 nan 4.420 nan 0.000 0.266 364 P C -0.399 176.666 177.300 -0.390 0.000 1.195 364 P CA 0.113 63.065 63.100 -0.247 0.000 0.768 364 P CB 0.993 32.588 31.700 -0.175 0.000 0.838 365 V N 0.000 119.826 119.914 -0.146 0.000 2.409 365 V HA 0.000 4.233 4.120 0.189 0.000 0.244 365 V CA 0.000 62.252 62.300 -0.081 0.000 1.235 365 V CB 0.000 31.831 31.823 0.013 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556