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 3dgs_1_B DATA FIRST_RESID 5 DATA SEQUENCE ESSLAKSHIE GSFTNVWKDD KTLDWYANYE GILWKATGVV VITGDETQVY DATA SEQUENCE AIWVPVGLAI PXXXXXXXXX XXXXXXXXXX XXXXXXXXGD TPIPGYIYIN DATA SEQUENCE PLDGTYPPGT EQNPANPNPS LEESHPLNTF MFQGNRFRNR QGALTVYTGT DATA SEQUENCE VTQGTDPVKT YYQYTPVSSK AMYDAYWNGK FRDVAFHSGF NEDPLVAEYQ DATA SEQUENCE GQLSYLPQPP VNA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.595 176.600 -0.008 0.000 1.382 5 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 5 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 6 S N -0.267 115.425 115.700 -0.013 0.000 4.145 6 S HA -0.185 4.284 4.470 -0.002 0.000 0.635 6 S C 0.555 175.144 174.600 -0.018 0.000 1.410 6 S CA 0.383 58.577 58.200 -0.011 0.000 1.891 6 S CB -1.954 61.244 63.200 -0.003 0.000 0.324 6 S HN 1.154 nan 8.310 nan 0.000 1.379 7 S N 1.692 117.384 115.700 -0.013 0.000 2.727 7 S HA 0.450 4.919 4.470 -0.002 0.000 0.226 7 S C 0.876 175.459 174.600 -0.029 0.000 0.963 7 S CA 0.283 58.473 58.200 -0.016 0.000 0.950 7 S CB -1.037 62.161 63.200 -0.003 0.000 0.779 7 S HN 1.702 nan 8.310 nan 0.000 0.532 8 L N -0.273 120.929 121.223 -0.035 0.000 3.000 8 L HA -0.182 4.156 4.340 -0.002 0.000 0.682 8 L C 0.957 177.819 176.870 -0.014 0.000 1.047 8 L CA 0.679 55.488 54.840 -0.052 0.000 1.334 8 L CB -2.323 39.654 42.059 -0.137 0.000 1.859 8 L HN 0.540 nan 8.230 nan 0.000 0.890 9 A N 2.685 125.513 122.820 0.012 0.000 2.251 9 A HA 0.065 4.384 4.320 -0.002 0.000 0.209 9 A C 1.188 178.809 177.584 0.062 0.000 1.187 9 A CA 0.130 52.189 52.037 0.037 0.000 0.823 9 A CB 0.068 19.086 19.000 0.029 0.000 0.846 9 A HN 0.537 nan 8.150 nan 0.000 0.486 10 K N 2.188 122.628 120.400 0.067 0.000 2.489 10 K HA 0.086 4.405 4.320 -0.002 0.000 0.278 10 K C 0.503 177.228 176.600 0.208 0.000 1.000 10 K CA 0.387 56.753 56.287 0.131 0.000 1.012 10 K CB 0.411 33.002 32.500 0.152 0.000 0.903 10 K HN 0.542 nan 8.250 nan 0.000 0.485 11 S N 2.500 118.320 115.700 0.201 0.000 2.563 11 S HA 0.000 4.469 4.470 -0.002 0.000 0.284 11 S C 0.213 175.059 174.600 0.410 0.000 1.331 11 S CA -0.411 57.901 58.200 0.187 0.000 1.047 11 S CB 0.087 63.346 63.200 0.098 0.000 0.859 11 S HN 0.494 nan 8.310 nan 0.000 0.514 12 H N 0.326 119.551 119.070 0.258 0.000 2.913 12 H HA 0.209 4.764 4.556 -0.002 0.000 0.365 12 H C -0.254 175.211 175.328 0.227 0.000 1.155 12 H CA -0.173 56.062 56.048 0.312 0.000 1.417 12 H CB 0.287 30.155 29.762 0.177 0.000 1.386 12 H HN 0.483 nan 8.280 nan 0.000 0.614 13 I N 2.057 122.805 120.570 0.298 0.000 2.382 13 I HA 0.088 4.256 4.170 -0.002 0.000 0.285 13 I C -0.320 175.803 176.117 0.009 0.000 1.007 13 I CA -0.155 61.144 61.300 -0.002 0.000 1.142 13 I CB 1.189 38.947 38.000 -0.405 0.000 1.289 13 I HN 0.537 nan 8.210 nan 0.000 0.453 14 E N 5.854 126.064 120.200 0.017 0.000 1.993 14 E HA 0.555 4.904 4.350 -0.002 0.000 0.271 14 E C 0.170 176.823 176.600 0.089 0.000 1.008 14 E CA -0.357 56.053 56.400 0.017 0.000 0.814 14 E CB 1.370 31.096 29.700 0.043 0.000 1.098 14 E HN 0.836 nan 8.360 nan 0.000 0.407 15 G N 1.032 109.890 108.800 0.098 0.000 2.489 15 G HA2 0.245 4.204 3.960 -0.002 0.000 0.305 15 G HA3 0.245 4.204 3.960 -0.002 0.000 0.305 15 G C -1.065 173.919 174.900 0.140 0.000 1.311 15 G CA -0.681 44.486 45.100 0.112 0.000 0.813 15 G HN 0.237 nan 8.290 nan 0.000 0.480 16 S N -0.377 115.307 115.700 -0.026 0.000 2.489 16 S HA 0.768 5.237 4.470 -0.002 0.000 0.291 16 S C -1.289 173.180 174.600 -0.218 0.000 1.151 16 S CA -0.280 57.925 58.200 0.007 0.000 1.082 16 S CB 0.953 64.151 63.200 -0.003 0.000 1.019 16 S HN 0.348 nan 8.310 nan 0.000 0.492 17 F N 1.104 120.970 119.950 -0.141 0.000 2.508 17 F HA 0.584 5.110 4.527 -0.002 0.000 0.325 17 F C 0.847 176.533 175.800 -0.190 0.000 1.090 17 F CA -0.856 56.910 58.000 -0.391 0.000 0.945 17 F CB 1.969 40.426 39.000 -0.904 0.000 1.156 17 F HN 0.454 nan 8.300 nan 0.000 0.463 18 T N 1.315 115.909 114.554 0.067 0.000 2.937 18 T HA 0.326 4.675 4.350 -0.002 0.000 0.283 18 T C -0.063 174.656 174.700 0.031 0.000 1.012 18 T CA -0.396 61.731 62.100 0.044 0.000 0.997 18 T CB 0.422 69.308 68.868 0.030 0.000 1.136 18 T HN 0.624 nan 8.240 nan 0.000 0.551 19 N N 0.068 118.815 118.700 0.078 0.000 2.758 19 N HA -0.128 4.611 4.740 -0.002 0.000 0.248 19 N C -0.106 175.528 175.510 0.207 0.000 1.076 19 N CA 0.966 54.089 53.050 0.121 0.000 0.696 19 N CB -1.961 36.570 38.487 0.072 0.000 0.979 19 N HN 0.626 nan 8.380 nan 0.000 0.550 20 V N -2.746 117.317 119.914 0.247 0.000 3.109 20 V HA 0.941 5.059 4.120 -0.002 0.000 0.317 20 V C 0.189 176.612 176.094 0.548 0.000 1.074 20 V CA -0.675 61.823 62.300 0.330 0.000 1.033 20 V CB 1.712 33.746 31.823 0.352 0.000 1.111 20 V HN 0.357 nan 8.190 nan 0.000 0.458 21 W N 0.377 121.902 121.300 0.375 0.000 3.167 21 W HA 0.738 5.397 4.660 -0.002 0.000 0.324 21 W C -1.166 175.310 176.519 -0.073 0.000 1.230 21 W CA -1.152 56.297 57.345 0.173 0.000 1.184 21 W CB 1.611 31.118 29.460 0.078 0.000 1.414 21 W HN 0.767 nan 8.180 nan 0.000 0.551 22 K N 2.440 122.607 120.400 -0.387 0.000 2.235 22 K HA 0.228 4.546 4.320 -0.002 0.000 0.266 22 K C -0.774 175.699 176.600 -0.213 0.000 0.980 22 K CA -0.592 55.153 56.287 -0.905 0.000 0.849 22 K CB 1.172 32.690 32.500 -1.636 0.000 1.098 22 K HN 0.642 nan 8.250 nan 0.000 0.445 23 D N 2.964 123.324 120.400 -0.066 0.000 2.417 23 D HA -0.035 4.604 4.640 -0.002 0.000 0.250 23 D C 0.501 176.768 176.300 -0.055 0.000 1.166 23 D CA 0.134 54.193 54.000 0.097 0.000 0.881 23 D CB 0.917 41.856 40.800 0.230 0.000 1.164 23 D HN 0.445 nan 8.370 nan 0.000 0.467 24 D N 3.127 123.490 120.400 -0.061 0.000 2.218 24 D HA -0.147 4.491 4.640 -0.002 0.000 0.204 24 D C 1.391 177.575 176.300 -0.194 0.000 0.976 24 D CA 0.973 54.884 54.000 -0.149 0.000 0.853 24 D CB 0.249 40.964 40.800 -0.143 0.000 0.939 24 D HN 0.414 nan 8.370 nan 0.000 0.481 25 K N 0.179 120.508 120.400 -0.118 0.000 2.141 25 K HA -0.022 4.297 4.320 -0.002 0.000 0.202 25 K C 1.902 178.452 176.600 -0.082 0.000 1.045 25 K CA 1.169 57.386 56.287 -0.116 0.000 0.971 25 K CB 0.098 32.556 32.500 -0.071 0.000 0.795 25 K HN 0.087 nan 8.250 nan 0.000 0.459 26 T N -1.391 113.147 114.554 -0.027 0.000 3.044 26 T HA 0.187 4.535 4.350 -0.002 0.000 0.250 26 T C 0.824 175.518 174.700 -0.010 0.000 1.081 26 T CA 0.303 62.402 62.100 -0.002 0.000 1.040 26 T CB -0.239 68.659 68.868 0.052 0.000 0.962 26 T HN 0.269 nan 8.240 nan 0.000 0.506 27 L N 0.359 121.552 121.223 -0.049 0.000 4.496 27 L HA -0.148 4.190 4.340 -0.002 0.000 0.419 27 L C -0.574 176.258 176.870 -0.064 0.000 1.139 27 L CA 0.445 55.251 54.840 -0.057 0.000 0.975 27 L CB -2.021 40.058 42.059 0.032 0.000 2.099 27 L HN 0.425 nan 8.230 nan 0.000 0.818 28 D N -1.024 119.306 120.400 -0.117 0.000 2.312 28 D HA 0.328 4.967 4.640 -0.002 0.000 0.248 28 D C -0.128 175.888 176.300 -0.473 0.000 1.086 28 D CA -0.013 53.853 54.000 -0.222 0.000 0.948 28 D CB 0.845 41.451 40.800 -0.323 0.000 1.162 28 D HN 0.027 nan 8.370 nan 0.000 0.446 29 W N 0.770 121.793 121.300 -0.462 0.000 2.496 29 W HA 0.353 5.013 4.660 -0.001 0.000 0.327 29 W C -0.343 175.872 176.519 -0.507 0.000 1.086 29 W CA -0.438 56.662 57.345 -0.407 0.000 1.222 29 W CB 0.675 29.920 29.460 -0.359 0.000 1.304 29 W HN 0.240 nan 8.180 nan 0.000 0.547 30 Y N 0.945 121.129 120.300 -0.194 0.000 2.605 30 Y HA 0.800 5.349 4.550 -0.002 0.000 0.343 30 Y C 0.137 175.677 175.900 -0.599 0.000 1.036 30 Y CA -1.476 56.380 58.100 -0.406 0.000 1.065 30 Y CB 2.146 39.910 38.460 -1.160 0.000 1.288 30 Y HN 0.446 nan 8.280 nan 0.000 0.481 31 A N 0.700 123.361 122.820 -0.265 0.000 2.604 31 A HA 0.289 4.608 4.320 -0.002 0.000 0.295 31 A C -1.559 176.008 177.584 -0.028 0.000 1.067 31 A CA -0.634 51.201 52.037 -0.337 0.000 0.683 31 A CB 1.069 19.574 19.000 -0.825 0.000 1.281 31 A HN 0.082 nan 8.150 nan 0.000 0.407 32 N N 0.252 119.012 118.700 0.101 0.000 2.399 32 N HA 0.318 5.057 4.740 -0.002 0.000 0.295 32 N C -1.142 174.411 175.510 0.072 0.000 1.048 32 N CA -0.222 52.957 53.050 0.216 0.000 0.886 32 N CB 0.789 39.415 38.487 0.232 0.000 1.185 32 N HN -0.139 nan 8.380 nan 0.000 0.487 33 Y N 1.046 121.399 120.300 0.088 0.000 2.358 33 Y HA 0.133 4.681 4.550 -0.002 0.000 0.324 33 Y C -0.916 175.131 175.900 0.243 0.000 1.123 33 Y CA -0.824 57.247 58.100 -0.048 0.000 1.067 33 Y CB 0.805 38.926 38.460 -0.565 0.000 1.230 33 Y HN 0.693 nan 8.280 nan 0.000 0.429 34 E N 4.062 124.042 120.200 -0.367 0.000 2.252 34 E HA -0.239 4.110 4.350 -0.002 0.000 0.218 34 E C 0.994 177.571 176.600 -0.039 0.000 1.253 34 E CA 1.005 57.244 56.400 -0.268 0.000 0.705 34 E CB -1.294 28.181 29.700 -0.374 0.000 1.172 34 E HN 1.354 nan 8.360 nan 0.000 0.369 35 G N -0.175 108.623 108.800 -0.004 0.000 2.187 35 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.261 35 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.261 35 G C 0.236 175.149 174.900 0.021 0.000 1.000 35 G CA 0.837 45.944 45.100 0.012 0.000 0.718 35 G HN 0.459 nan 8.290 nan 0.000 0.519 36 I N -0.646 119.967 120.570 0.071 0.000 2.646 36 I HA 0.568 4.737 4.170 -0.002 0.000 0.299 36 I C -0.239 175.843 176.117 -0.058 0.000 1.036 36 I CA -1.331 59.921 61.300 -0.080 0.000 1.074 36 I CB 1.955 39.791 38.000 -0.272 0.000 1.258 36 I HN 0.035 nan 8.210 nan 0.000 0.430 37 L N 6.574 127.713 121.223 -0.141 0.000 2.282 37 L HA 0.467 4.806 4.340 -0.002 0.000 0.288 37 L C -1.427 175.416 176.870 -0.044 0.000 1.033 37 L CA -0.123 54.750 54.840 0.055 0.000 0.807 37 L CB 0.573 42.691 42.059 0.097 0.000 1.209 37 L HN 0.267 nan 8.230 nan 0.000 0.423 38 W N 5.139 126.580 121.300 0.234 0.000 2.573 38 W HA 0.663 5.321 4.660 -0.002 0.000 0.326 38 W C 0.197 177.005 176.519 0.482 0.000 1.049 38 W CA -0.903 56.659 57.345 0.361 0.000 1.220 38 W CB 0.860 30.576 29.460 0.426 0.000 1.373 38 W HN 0.209 nan 8.180 nan 0.000 0.507 39 K N 1.850 122.561 120.400 0.518 0.000 2.207 39 K HA 0.772 5.091 4.320 -0.002 0.000 0.255 39 K C -0.371 176.149 176.600 -0.133 0.000 0.941 39 K CA -0.752 55.559 56.287 0.039 0.000 0.825 39 K CB 1.325 33.736 32.500 -0.148 0.000 1.119 39 K HN 0.593 nan 8.250 nan 0.000 0.430 40 A N 2.592 125.051 122.820 -0.600 0.000 2.409 40 A HA 0.330 4.649 4.320 -0.002 0.000 0.267 40 A C 0.064 177.318 177.584 -0.551 0.000 1.127 40 A CA -0.034 51.385 52.037 -1.030 0.000 0.795 40 A CB 0.050 18.347 19.000 -1.172 0.000 1.061 40 A HN 0.854 nan 8.150 nan 0.000 0.502 41 T N -0.218 114.033 114.554 -0.504 0.000 2.742 41 T HA 0.844 5.193 4.350 -0.002 0.000 0.282 41 T C 0.699 175.218 174.700 -0.302 0.000 1.025 41 T CA 0.332 62.247 62.100 -0.309 0.000 1.020 41 T CB 0.937 69.665 68.868 -0.233 0.000 1.317 41 T HN 2.526 nan 8.240 nan 0.000 0.538 42 G N -0.085 108.600 108.800 -0.191 0.000 2.552 42 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.265 42 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.265 42 G C -0.354 174.443 174.900 -0.172 0.000 1.234 42 G CA -0.243 44.757 45.100 -0.166 0.000 0.944 42 G HN 1.522 nan 8.290 nan 0.000 0.568 43 V N 0.566 120.369 119.914 -0.185 0.000 2.461 43 V HA 0.459 4.578 4.120 -0.002 0.000 0.275 43 V C 0.721 176.664 176.094 -0.252 0.000 1.047 43 V CA -0.309 61.902 62.300 -0.148 0.000 0.955 43 V CB 1.293 33.067 31.823 -0.082 0.000 0.988 43 V HN 0.816 nan 8.190 nan 0.000 0.471 44 V N 6.449 126.251 119.914 -0.187 0.000 2.333 44 V HA 0.362 4.481 4.120 -0.002 0.000 0.274 44 V C -0.090 175.873 176.094 -0.218 0.000 1.028 44 V CA -0.445 61.696 62.300 -0.265 0.000 0.851 44 V CB 1.507 33.221 31.823 -0.181 0.000 1.000 44 V HN 0.603 nan 8.190 nan 0.000 0.456 45 V N 6.976 126.745 119.914 -0.242 0.000 2.384 45 V HA 0.538 4.657 4.120 -0.002 0.000 0.287 45 V C -0.123 175.728 176.094 -0.404 0.000 1.020 45 V CA -0.388 61.768 62.300 -0.241 0.000 0.850 45 V CB 1.649 33.452 31.823 -0.033 0.000 0.987 45 V HN 0.670 nan 8.190 nan 0.000 0.436 46 I N 3.788 123.920 120.570 -0.729 0.000 2.474 46 I HA 0.439 4.608 4.170 -0.002 0.000 0.294 46 I C 0.792 176.464 176.117 -0.741 0.000 1.005 46 I CA -0.524 60.258 61.300 -0.863 0.000 1.113 46 I CB 2.453 39.727 38.000 -1.209 0.000 1.289 46 I HN 0.706 nan 8.210 nan 0.000 0.436 47 T N 1.441 115.765 114.554 -0.383 0.000 2.802 47 T HA 0.125 4.474 4.350 -0.002 0.000 0.305 47 T C 1.430 176.112 174.700 -0.029 0.000 1.053 47 T CA -0.112 61.882 62.100 -0.177 0.000 1.058 47 T CB 1.238 70.047 68.868 -0.098 0.000 0.988 47 T HN 0.817 nan 8.240 nan 0.000 0.539 48 G N 1.155 109.993 108.800 0.063 0.000 2.469 48 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.220 48 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.220 48 G C 0.924 175.898 174.900 0.124 0.000 1.136 48 G CA 1.033 46.220 45.100 0.144 0.000 0.759 48 G HN 0.958 nan 8.290 nan 0.000 0.562 49 D N -0.656 119.786 120.400 0.071 0.000 2.328 49 D HA 0.216 4.855 4.640 -0.002 0.000 0.221 49 D C 0.659 177.006 176.300 0.078 0.000 1.072 49 D CA 0.003 54.045 54.000 0.069 0.000 0.850 49 D CB -0.038 40.790 40.800 0.048 0.000 0.922 49 D HN 0.257 nan 8.370 nan 0.000 0.516 50 E N -1.232 119.002 120.200 0.057 0.000 2.722 50 E HA -0.237 4.111 4.350 -0.002 0.000 0.265 50 E C 0.970 177.583 176.600 0.022 0.000 1.081 50 E CA 1.375 57.782 56.400 0.013 0.000 0.781 50 E CB -2.427 27.380 29.700 0.179 0.000 1.372 50 E HN 0.618 nan 8.360 nan 0.000 0.423 51 T N -3.831 110.729 114.554 0.009 0.000 3.065 51 T HA 0.114 4.463 4.350 -0.002 0.000 0.252 51 T C 0.695 175.401 174.700 0.010 0.000 1.099 51 T CA 0.244 62.366 62.100 0.036 0.000 1.063 51 T CB 0.429 69.317 68.868 0.035 0.000 0.948 51 T HN 0.166 nan 8.240 nan 0.000 0.506 52 Q N 0.289 120.057 119.800 -0.054 0.000 2.359 52 Q HA 0.646 4.984 4.340 -0.002 0.000 0.274 52 Q C -2.031 173.888 176.000 -0.135 0.000 1.074 52 Q CA -0.817 54.956 55.803 -0.051 0.000 0.810 52 Q CB 3.254 31.966 28.738 -0.044 0.000 1.342 52 Q HN 0.145 nan 8.270 nan 0.000 0.427 53 V N 2.640 122.536 119.914 -0.030 0.000 2.569 53 V HA 0.301 4.419 4.120 -0.002 0.000 0.301 53 V C -1.409 174.786 176.094 0.168 0.000 1.044 53 V CA -0.840 61.414 62.300 -0.076 0.000 0.874 53 V CB 1.419 33.167 31.823 -0.125 0.000 1.002 53 V HN 0.679 nan 8.190 nan 0.000 0.424 54 Y N 4.484 124.708 120.300 -0.125 0.000 2.323 54 Y HA 0.853 5.402 4.550 -0.002 0.000 0.331 54 Y C 0.070 175.827 175.900 -0.238 0.000 1.092 54 Y CA -0.159 57.885 58.100 -0.093 0.000 1.150 54 Y CB 1.410 39.797 38.460 -0.122 0.000 1.200 54 Y HN 0.944 nan 8.280 nan 0.000 0.472 55 A N 4.812 127.100 122.820 -0.887 0.000 2.410 55 A HA 0.426 4.745 4.320 -0.002 0.000 0.300 55 A C -1.852 175.234 177.584 -0.830 0.000 1.077 55 A CA -0.850 50.569 52.037 -1.031 0.000 0.610 55 A CB 0.150 18.482 19.000 -1.112 0.000 1.371 55 A HN 0.610 nan 8.150 nan 0.000 0.510 56 I N 1.259 121.455 120.570 -0.624 0.000 2.224 56 I HA 0.130 4.299 4.170 -0.002 0.000 0.293 56 I C -0.869 175.066 176.117 -0.304 0.000 1.155 56 I CA 0.107 61.213 61.300 -0.323 0.000 1.297 56 I CB -0.131 37.750 38.000 -0.198 0.000 1.487 56 I HN 0.511 nan 8.210 nan 0.000 0.564 57 W N 6.211 127.427 121.300 -0.140 0.000 2.469 57 W HA 0.250 4.908 4.660 -0.003 0.000 0.321 57 W C 0.387 177.057 176.519 0.253 0.000 1.415 57 W CA -0.461 56.915 57.345 0.051 0.000 1.308 57 W CB 0.306 29.779 29.460 0.023 0.000 1.368 57 W HN 0.199 nan 8.180 nan 0.000 0.546 58 V N 4.286 124.395 119.914 0.324 0.000 2.435 58 V HA 0.453 4.571 4.120 -0.002 0.000 0.290 58 V C -2.570 173.655 176.094 0.219 0.000 1.030 58 V CA -3.356 59.026 62.300 0.136 0.000 0.881 58 V CB 0.732 32.399 31.823 -0.260 0.000 0.983 58 V HN -0.020 nan 8.190 nan 0.000 0.445 59 P HA -0.014 nan 4.420 nan 0.000 0.267 59 P C -1.123 176.059 177.300 -0.196 0.000 1.209 59 P CA -0.044 62.734 63.100 -0.537 0.000 0.763 59 P CB 0.959 32.286 31.700 -0.622 0.000 0.816 60 V N 0.160 119.979 119.914 -0.158 0.000 3.432 60 V HA 0.353 nan 4.120 nan 0.000 0.298 60 V C 0.861 176.933 176.094 -0.037 0.000 1.464 60 V CA -0.165 62.118 62.300 -0.028 0.000 1.046 60 V CB 0.168 32.046 31.823 0.093 0.000 0.887 60 V HN 0.682 8.723 8.190 -0.248 0.000 0.441 61 G N -0.279 108.461 108.800 -0.101 0.000 2.345 61 G HA2 0.243 4.201 3.960 -0.002 0.000 0.285 61 G HA3 0.243 4.201 3.960 -0.002 0.000 0.285 61 G C -1.542 173.307 174.900 -0.086 0.000 1.297 61 G CA -0.937 44.121 45.100 -0.071 0.000 0.875 61 G HN 0.103 nan 8.290 nan 0.000 0.506 62 L N 1.067 122.262 121.223 -0.048 0.000 2.417 62 L HA 0.547 4.886 4.340 -0.002 0.000 0.268 62 L C 1.396 178.263 176.870 -0.005 0.000 1.158 62 L CA -0.307 54.513 54.840 -0.035 0.000 0.819 62 L CB 1.070 43.114 42.059 -0.025 0.000 1.112 62 L HN 0.901 nan 8.230 nan 0.000 0.458 63 A N 4.164 126.992 122.820 0.015 0.000 2.498 63 A HA 0.337 4.656 4.320 -0.002 0.000 0.239 63 A C -0.146 177.466 177.584 0.047 0.000 1.068 63 A CA -0.062 52.016 52.037 0.067 0.000 0.766 63 A CB -0.089 18.955 19.000 0.073 0.000 1.003 63 A HN 0.481 nan 8.150 nan 0.000 0.497 64 I N 4.088 124.706 120.570 0.080 0.000 2.503 64 I HA 0.255 4.424 4.170 -0.002 0.000 0.277 64 I C -2.009 174.047 176.117 -0.101 0.000 1.078 64 I CA -2.212 59.077 61.300 -0.018 0.000 1.184 64 I CB -0.449 37.528 38.000 -0.039 0.000 1.353 64 I HN 0.427 nan 8.210 nan 0.000 0.490 94 D N -0.214 120.148 120.400 -0.064 0.000 2.356 94 D HA 0.395 5.033 4.640 -0.002 0.000 0.258 94 D C 0.958 177.218 176.300 -0.066 0.000 1.279 94 D CA 0.224 54.190 54.000 -0.056 0.000 1.016 94 D CB 0.589 41.360 40.800 -0.048 0.000 1.107 94 D HN 0.380 nan 8.370 nan 0.000 0.544 95 T N 1.461 115.982 114.554 -0.056 0.000 2.829 95 T HA 0.150 4.498 4.350 -0.002 0.000 0.293 95 T C -2.244 172.421 174.700 -0.058 0.000 0.970 95 T CA -1.253 60.811 62.100 -0.059 0.000 1.168 95 T CB 0.273 69.116 68.868 -0.042 0.000 0.911 95 T HN 0.102 nan 8.240 nan 0.000 0.535 96 P HA 0.287 nan 4.420 nan 0.000 0.272 96 P C -0.237 177.087 177.300 0.039 0.000 1.223 96 P CA -0.444 62.627 63.100 -0.048 0.000 0.784 96 P CB 0.526 32.177 31.700 -0.082 0.000 0.923 97 I N -1.520 119.080 120.570 0.050 0.000 2.648 97 I HA 0.595 4.764 4.170 -0.002 0.000 0.304 97 I C -2.624 173.538 176.117 0.075 0.000 1.009 97 I CA -3.505 57.833 61.300 0.064 0.000 1.114 97 I CB 2.159 40.159 38.000 0.001 0.000 1.293 97 I HN 0.092 nan 8.210 nan 0.000 0.449 98 P HA 0.408 nan 4.420 nan 0.000 0.274 98 P C -0.362 176.833 177.300 -0.176 0.000 1.237 98 P CA 0.181 63.164 63.100 -0.194 0.000 0.793 98 P CB 1.422 33.029 31.700 -0.155 0.000 0.977 99 G N 0.374 109.024 108.800 -0.250 0.000 2.600 99 G HA2 0.584 4.543 3.960 -0.002 0.000 0.293 99 G HA3 0.584 4.543 3.960 -0.002 0.000 0.293 99 G C -2.007 172.794 174.900 -0.164 0.000 1.408 99 G CA -0.823 44.151 45.100 -0.210 0.000 0.782 99 G HN 0.551 nan 8.290 nan 0.000 0.482 100 Y N -1.008 119.204 120.300 -0.147 0.000 2.446 100 Y HA 0.793 5.342 4.550 -0.002 0.000 0.338 100 Y C -0.034 175.810 175.900 -0.094 0.000 1.055 100 Y CA -1.796 56.224 58.100 -0.134 0.000 1.101 100 Y CB 1.320 39.692 38.460 -0.148 0.000 1.221 100 Y HN 0.401 nan 8.280 nan 0.000 0.460 101 I N 4.365 124.981 120.570 0.077 0.000 2.421 101 I HA 0.005 4.174 4.170 -0.002 0.000 0.291 101 I C -0.531 175.690 176.117 0.172 0.000 1.089 101 I CA -0.308 61.024 61.300 0.053 0.000 1.354 101 I CB 0.023 38.059 38.000 0.060 0.000 1.413 101 I HN 0.664 nan 8.210 nan 0.000 0.513 102 Y N 8.268 128.560 120.300 -0.015 0.000 2.544 102 Y HA 0.259 4.808 4.550 -0.002 0.000 0.330 102 Y C -0.004 175.966 175.900 0.117 0.000 1.136 102 Y CA -0.142 58.010 58.100 0.086 0.000 1.417 102 Y CB 0.390 38.844 38.460 -0.008 0.000 1.229 102 Y HN 0.366 nan 8.280 nan 0.000 0.532 103 I N 7.452 127.822 120.570 -0.333 0.000 2.306 103 I HA 0.090 4.259 4.170 -0.002 0.000 0.288 103 I C 0.010 175.837 176.117 -0.484 0.000 1.036 103 I CA -0.527 60.656 61.300 -0.195 0.000 1.221 103 I CB 0.395 38.462 38.000 0.111 0.000 1.385 103 I HN 0.629 nan 8.210 nan 0.000 0.472 104 N N 9.167 127.675 118.700 -0.319 0.000 2.431 104 N HA 0.087 4.826 4.740 -0.002 0.000 0.265 104 N C -1.807 173.689 175.510 -0.024 0.000 1.184 104 N CA -1.286 51.666 53.050 -0.163 0.000 0.943 104 N CB 1.469 39.998 38.487 0.069 0.000 1.080 104 N HN 0.269 nan 8.380 nan 0.000 0.477 105 P HA -0.038 nan 4.420 nan 0.000 0.225 105 P C 0.230 177.594 177.300 0.107 0.000 1.148 105 P CA 1.123 64.302 63.100 0.132 0.000 0.779 105 P CB 0.243 32.083 31.700 0.234 0.000 0.780 106 L N -0.275 120.994 121.223 0.076 0.000 3.168 106 L HA 0.246 4.585 4.340 -0.002 0.000 0.277 106 L C 0.645 177.553 176.870 0.064 0.000 1.308 106 L CA -0.184 54.698 54.840 0.069 0.000 0.976 106 L CB 0.008 42.093 42.059 0.043 0.000 1.383 106 L HN -0.072 nan 8.230 nan 0.000 0.572 107 D N -0.216 120.226 120.400 0.070 0.000 2.328 107 D HA 0.010 4.649 4.640 -0.002 0.000 0.226 107 D C 1.456 177.796 176.300 0.067 0.000 1.066 107 D CA 0.465 54.501 54.000 0.059 0.000 0.861 107 D CB 0.283 41.115 40.800 0.052 0.000 0.912 107 D HN 0.280 nan 8.370 nan 0.000 0.521 108 G N 0.567 109.416 108.800 0.081 0.000 2.187 108 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.261 108 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.261 108 G C 1.038 175.997 174.900 0.098 0.000 1.000 108 G CA 1.159 46.307 45.100 0.080 0.000 0.718 108 G HN 0.593 nan 8.290 nan 0.000 0.519 109 T N -4.082 110.548 114.554 0.126 0.000 3.113 109 T HA 0.276 4.625 4.350 -0.002 0.000 0.256 109 T C 0.700 175.540 174.700 0.233 0.000 1.131 109 T CA 1.287 63.472 62.100 0.143 0.000 1.074 109 T CB 0.273 69.213 68.868 0.120 0.000 0.944 109 T HN 1.005 nan 8.240 nan 0.000 0.516 110 Y N 2.262 122.602 120.300 0.067 0.000 2.580 110 Y HA 0.335 4.883 4.550 -0.002 0.000 0.305 110 Y C -2.927 173.004 175.900 0.052 0.000 1.069 110 Y CA -3.346 54.788 58.100 0.057 0.000 1.193 110 Y CB 1.214 39.707 38.460 0.056 0.000 1.126 110 Y HN 0.002 nan 8.280 nan 0.000 0.610 111 P HA 0.109 nan 4.420 nan 0.000 0.264 111 P C -2.728 174.472 177.300 -0.166 0.000 1.193 111 P CA -0.680 62.385 63.100 -0.058 0.000 0.763 111 P CB 1.104 32.791 31.700 -0.023 0.000 0.810 112 P HA 0.051 nan 4.420 nan 0.000 0.274 112 P C 0.613 177.866 177.300 -0.078 0.000 1.246 112 P CA 0.443 63.479 63.100 -0.107 0.000 0.795 112 P CB 0.159 31.847 31.700 -0.020 0.000 1.006 113 G N -0.327 108.432 108.800 -0.068 0.000 2.295 113 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.287 113 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.287 113 G C 0.127 174.997 174.900 -0.050 0.000 1.055 113 G CA 0.506 45.580 45.100 -0.043 0.000 0.922 113 G HN 0.962 nan 8.290 nan 0.000 0.503 114 T N -4.614 109.894 114.554 -0.076 0.000 2.816 114 T HA 0.683 5.032 4.350 -0.002 0.000 0.299 114 T C 0.756 175.415 174.700 -0.068 0.000 1.230 114 T CA 0.367 62.428 62.100 -0.066 0.000 1.007 114 T CB 1.953 70.775 68.868 -0.077 0.000 1.289 114 T HN 0.154 nan 8.240 nan 0.000 0.508 115 E N 0.611 120.787 120.200 -0.041 0.000 2.058 115 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 115 E C 2.090 178.670 176.600 -0.034 0.000 0.997 115 E CA 2.305 58.689 56.400 -0.027 0.000 0.801 115 E CB -0.347 29.347 29.700 -0.010 0.000 0.746 115 E HN 0.745 nan 8.360 nan 0.000 0.450 116 Q N -0.121 119.656 119.800 -0.038 0.000 2.014 116 Q HA -0.197 4.142 4.340 -0.002 0.000 0.207 116 Q C 0.071 175.982 176.000 -0.148 0.000 0.993 116 Q CA 1.714 57.510 55.803 -0.012 0.000 0.850 116 Q CB -0.093 28.658 28.738 0.022 0.000 0.916 116 Q HN 0.154 nan 8.270 nan 0.000 0.417 117 N N 0.118 118.578 118.700 -0.401 0.000 2.696 117 N HA 0.193 4.932 4.740 -0.002 0.000 0.246 117 N C -2.344 173.005 175.510 -0.268 0.000 1.057 117 N CA -2.245 50.435 53.050 -0.616 0.000 0.867 117 N CB 1.792 39.469 38.487 -1.349 0.000 1.141 117 N HN 0.055 nan 8.380 nan 0.000 0.517 118 P HA -0.013 nan 4.420 nan 0.000 0.239 118 P C 0.139 177.425 177.300 -0.024 0.000 1.184 118 P CA 0.212 63.281 63.100 -0.052 0.000 0.760 118 P CB 0.033 31.726 31.700 -0.012 0.000 0.884 119 A N 1.310 124.113 122.820 -0.028 0.000 2.466 119 A HA 0.044 4.363 4.320 -0.002 0.000 0.238 119 A C 0.602 178.195 177.584 0.014 0.000 1.074 119 A CA -0.152 51.899 52.037 0.025 0.000 0.774 119 A CB -0.612 18.428 19.000 0.067 0.000 1.015 119 A HN 0.157 nan 8.150 nan 0.000 0.498 120 N N 1.934 120.654 118.700 0.033 0.000 2.440 120 N HA 0.077 4.815 4.740 -0.002 0.000 0.265 120 N C -1.269 174.256 175.510 0.025 0.000 1.239 120 N CA -1.246 51.819 53.050 0.025 0.000 0.909 120 N CB 0.697 39.202 38.487 0.031 0.000 1.066 120 N HN 0.325 nan 8.380 nan 0.000 0.474 121 P HA -0.030 nan 4.420 nan 0.000 0.241 121 P C -0.707 176.604 177.300 0.019 0.000 1.191 121 P CA 0.511 63.619 63.100 0.012 0.000 0.771 121 P CB 0.261 31.961 31.700 -0.000 0.000 0.929 122 N N 1.784 120.496 118.700 0.019 0.000 2.456 122 N HA 0.246 4.985 4.740 -0.002 0.000 0.288 122 N C -2.265 173.261 175.510 0.027 0.000 1.059 122 N CA -1.600 51.460 53.050 0.017 0.000 0.946 122 N CB 1.012 39.504 38.487 0.008 0.000 1.150 122 N HN 0.156 nan 8.380 nan 0.000 0.479 123 P HA 0.059 nan 4.420 nan 0.000 0.272 123 P C -0.438 176.885 177.300 0.039 0.000 1.240 123 P CA -0.221 62.904 63.100 0.043 0.000 0.791 123 P CB 0.714 32.432 31.700 0.029 0.000 0.978 124 S N 0.321 116.062 115.700 0.069 0.000 2.607 124 S HA 0.643 5.112 4.470 -0.002 0.000 0.303 124 S C -0.761 173.873 174.600 0.058 0.000 1.086 124 S CA -0.755 57.470 58.200 0.041 0.000 0.995 124 S CB 0.835 64.061 63.200 0.043 0.000 1.084 124 S HN 0.171 nan 8.310 nan 0.000 0.507 125 L N 2.391 123.599 121.223 -0.025 0.000 2.298 125 L HA 0.537 4.876 4.340 -0.002 0.000 0.284 125 L C -0.217 176.637 176.870 -0.026 0.000 1.013 125 L CA -0.111 54.704 54.840 -0.042 0.000 0.824 125 L CB 1.440 43.329 42.059 -0.283 0.000 1.221 125 L HN 0.688 nan 8.230 nan 0.000 0.418 126 E N 2.777 123.069 120.200 0.153 0.000 2.179 126 E HA 0.176 4.525 4.350 -0.002 0.000 0.275 126 E C 0.438 177.251 176.600 0.354 0.000 0.945 126 E CA -0.431 56.066 56.400 0.162 0.000 0.792 126 E CB 2.089 31.832 29.700 0.071 0.000 1.125 126 E HN 0.447 nan 8.360 nan 0.000 0.397 127 E N 1.218 121.613 120.200 0.325 0.000 2.150 127 E HA -0.053 4.295 4.350 -0.002 0.000 0.193 127 E C -0.201 176.592 176.600 0.322 0.000 0.985 127 E CA 0.767 57.381 56.400 0.358 0.000 0.814 127 E CB 0.461 30.306 29.700 0.243 0.000 0.752 127 E HN 0.278 nan 8.360 nan 0.000 0.466 128 S N -1.581 114.240 115.700 0.202 0.000 2.627 128 S HA 0.355 4.823 4.470 -0.002 0.000 0.283 128 S C -1.202 173.292 174.600 -0.176 0.000 1.127 128 S CA -0.727 57.490 58.200 0.029 0.000 0.863 128 S CB 1.279 64.488 63.200 0.014 0.000 1.121 128 S HN 0.184 nan 8.310 nan 0.000 0.479 129 H N 1.651 120.455 119.070 -0.442 0.000 2.848 129 H HA 0.241 4.795 4.556 -0.002 0.000 0.341 129 H C -2.228 172.938 175.328 -0.271 0.000 1.060 129 H CA -0.242 55.571 56.048 -0.392 0.000 1.444 129 H CB 0.064 29.560 29.762 -0.444 0.000 1.446 129 H HN 0.211 nan 8.280 nan 0.000 0.583 130 P HA -0.023 nan 4.420 nan 0.000 0.269 130 P C -0.302 176.947 177.300 -0.085 0.000 1.209 130 P CA -0.075 62.909 63.100 -0.193 0.000 0.776 130 P CB 0.619 32.118 31.700 -0.334 0.000 0.876 131 L N 3.395 124.596 121.223 -0.036 0.000 2.426 131 L HA 0.121 4.459 4.340 -0.002 0.000 0.271 131 L C 0.471 177.359 176.870 0.030 0.000 1.169 131 L CA 0.011 54.859 54.840 0.014 0.000 0.836 131 L CB -0.181 41.901 42.059 0.037 0.000 1.112 131 L HN 0.551 nan 8.230 nan 0.000 0.465 132 N N 0.886 119.634 118.700 0.081 0.000 2.623 132 N HA -0.130 4.609 4.740 -0.002 0.000 0.271 132 N C -0.615 174.978 175.510 0.139 0.000 1.206 132 N CA 0.923 54.059 53.050 0.142 0.000 0.666 132 N CB -0.942 37.611 38.487 0.111 0.000 0.887 132 N HN 0.872 nan 8.380 nan 0.000 0.554 133 T N -1.579 113.063 114.554 0.146 0.000 2.900 133 T HA 0.835 5.184 4.350 -0.002 0.000 0.295 133 T C -0.293 174.532 174.700 0.208 0.000 1.044 133 T CA -1.005 61.175 62.100 0.133 0.000 0.995 133 T CB 2.097 70.999 68.868 0.056 0.000 1.072 133 T HN 0.279 nan 8.240 nan 0.000 0.473 134 F N 0.449 120.446 119.950 0.078 0.000 2.546 134 F HA 0.834 5.360 4.527 -0.002 0.000 0.320 134 F C -0.665 175.228 175.800 0.154 0.000 1.076 134 F CA -1.862 56.182 58.000 0.074 0.000 0.928 134 F CB 1.453 40.463 39.000 0.017 0.000 1.189 134 F HN 0.318 nan 8.300 nan 0.000 0.465 135 M N 3.939 123.687 119.600 0.248 0.000 2.144 135 M HA 0.337 4.816 4.480 -0.002 0.000 0.356 135 M C -1.504 175.021 176.300 0.375 0.000 1.217 135 M CA -0.294 55.130 55.300 0.207 0.000 1.087 135 M CB 0.700 33.376 32.600 0.128 0.000 1.609 135 M HN 0.804 nan 8.290 nan 0.000 0.467 136 F N 3.941 124.026 119.950 0.224 0.000 2.612 136 F HA 0.314 4.839 4.527 -0.003 0.000 0.332 136 F C 0.063 175.995 175.800 0.221 0.000 1.167 136 F CA -0.365 57.765 58.000 0.217 0.000 0.970 136 F CB 0.887 39.946 39.000 0.097 0.000 1.234 136 F HN 0.812 nan 8.300 nan 0.000 0.453 137 Q N 4.249 123.786 119.800 -0.438 0.000 2.475 137 Q HA -0.220 4.119 4.340 -0.002 0.000 0.280 137 Q C 1.121 177.161 176.000 0.065 0.000 1.234 137 Q CA 1.059 56.650 55.803 -0.354 0.000 0.873 137 Q CB -1.816 26.650 28.738 -0.455 0.000 1.256 137 Q HN 1.562 nan 8.270 nan 0.000 0.475 138 G N -1.118 107.722 108.800 0.066 0.000 2.179 138 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.260 138 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.260 138 G C 0.006 174.962 174.900 0.092 0.000 0.977 138 G CA 0.295 45.464 45.100 0.115 0.000 0.641 138 G HN 0.366 nan 8.290 nan 0.000 0.533 139 N N -0.113 118.644 118.700 0.095 0.000 2.466 139 N HA 0.541 5.280 4.740 -0.002 0.000 0.294 139 N C -0.057 175.289 175.510 -0.273 0.000 1.129 139 N CA -0.530 52.453 53.050 -0.112 0.000 0.931 139 N CB 1.302 39.688 38.487 -0.168 0.000 1.193 139 N HN 0.398 nan 8.380 nan 0.000 0.500 140 R N 1.814 122.046 120.500 -0.446 0.000 2.246 140 R HA 0.361 4.700 4.340 -0.002 0.000 0.332 140 R C -1.057 174.891 176.300 -0.588 0.000 0.974 140 R CA -0.342 55.553 56.100 -0.342 0.000 0.837 140 R CB 0.166 30.412 30.300 -0.090 0.000 1.145 140 R HN 0.347 nan 8.270 nan 0.000 0.467 141 F N 2.250 121.928 119.950 -0.455 0.000 2.440 141 F HA 0.540 5.067 4.527 -0.001 0.000 0.328 141 F C 0.539 176.105 175.800 -0.390 0.000 1.070 141 F CA -0.764 56.890 58.000 -0.578 0.000 1.011 141 F CB 1.427 39.685 39.000 -1.237 0.000 1.226 141 F HN 0.270 nan 8.300 nan 0.000 0.491 142 R N 1.793 122.311 120.500 0.031 0.000 2.575 142 R HA 0.379 4.718 4.340 -0.002 0.000 0.293 142 R C -1.729 174.603 176.300 0.054 0.000 0.983 142 R CA -0.773 55.360 56.100 0.054 0.000 0.887 142 R CB 1.399 31.692 30.300 -0.012 0.000 1.184 142 R HN 0.714 nan 8.270 nan 0.000 0.445 143 N N 2.924 121.670 118.700 0.075 0.000 2.444 143 N HA 0.249 4.988 4.740 -0.002 0.000 0.262 143 N C -1.323 174.209 175.510 0.036 0.000 0.974 143 N CA -0.441 52.600 53.050 -0.015 0.000 0.933 143 N CB 1.035 39.452 38.487 -0.117 0.000 1.137 143 N HN 0.496 nan 8.380 nan 0.000 0.498 144 R N 3.298 123.831 120.500 0.054 0.000 2.335 144 R HA 0.199 4.537 4.340 -0.002 0.000 0.302 144 R C -0.452 175.931 176.300 0.139 0.000 1.147 144 R CA -0.323 55.830 56.100 0.089 0.000 1.111 144 R CB 0.543 30.882 30.300 0.065 0.000 1.122 144 R HN 0.728 nan 8.270 nan 0.000 0.557 145 Q N 0.599 120.514 119.800 0.191 0.000 2.439 145 Q HA -0.265 4.074 4.340 -0.002 0.000 0.325 145 Q C 0.667 176.842 176.000 0.291 0.000 1.372 145 Q CA 0.925 56.873 55.803 0.241 0.000 0.909 145 Q CB -1.076 27.764 28.738 0.170 0.000 1.167 145 Q HN 1.170 nan 8.270 nan 0.000 0.418 146 G N -2.116 106.901 108.800 0.361 0.000 2.176 146 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.253 146 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.253 146 G C 0.107 175.231 174.900 0.374 0.000 0.979 146 G CA 0.047 45.428 45.100 0.469 0.000 0.641 146 G HN 1.116 nan 8.290 nan 0.000 0.530 147 A N 0.672 123.632 122.820 0.233 0.000 2.258 147 A HA 0.781 5.100 4.320 -0.002 0.000 0.316 147 A C 0.148 177.795 177.584 0.105 0.000 1.279 147 A CA -0.468 51.717 52.037 0.246 0.000 0.876 147 A CB 0.569 19.681 19.000 0.188 0.000 1.170 147 A HN 0.708 nan 8.150 nan 0.000 0.520 148 L N 3.092 124.353 121.223 0.064 0.000 2.276 148 L HA 0.549 4.888 4.340 -0.002 0.000 0.286 148 L C 0.545 177.443 176.870 0.047 0.000 1.061 148 L CA -0.353 54.412 54.840 -0.125 0.000 0.807 148 L CB 1.510 43.229 42.059 -0.566 0.000 1.177 148 L HN 0.831 nan 8.230 nan 0.000 0.429 149 T N 0.092 114.703 114.554 0.096 0.000 2.924 149 T HA 0.702 5.051 4.350 -0.002 0.000 0.291 149 T C -0.664 174.125 174.700 0.147 0.000 1.045 149 T CA -0.834 61.360 62.100 0.155 0.000 1.015 149 T CB 2.476 71.473 68.868 0.215 0.000 1.103 149 T HN 0.302 nan 8.240 nan 0.000 0.496 150 V N 1.861 121.779 119.914 0.006 0.000 2.789 150 V HA 0.543 4.662 4.120 -0.002 0.000 0.311 150 V C -1.537 174.266 176.094 -0.484 0.000 1.073 150 V CA -1.175 60.922 62.300 -0.340 0.000 0.921 150 V CB 1.796 33.334 31.823 -0.475 0.000 1.009 150 V HN 0.952 nan 8.190 nan 0.000 0.426 151 Y N 4.747 124.514 120.300 -0.888 0.000 2.569 151 Y HA 0.387 4.935 4.550 -0.003 0.000 0.332 151 Y C 1.060 176.668 175.900 -0.486 0.000 1.120 151 Y CA 0.534 58.038 58.100 -0.993 0.000 1.416 151 Y CB 0.963 38.995 38.460 -0.713 0.000 1.210 151 Y HN 0.762 nan 8.280 nan 0.000 0.528 152 T N 3.355 117.483 114.554 -0.710 0.000 3.374 152 T HA 0.596 4.945 4.350 -0.002 0.000 0.267 152 T C 0.402 174.723 174.700 -0.632 0.000 0.996 152 T CA -0.074 61.678 62.100 -0.579 0.000 0.977 152 T CB -0.777 67.916 68.868 -0.292 0.000 1.149 152 T HN 1.326 nan 8.240 nan 0.000 0.517 153 G N 1.810 109.880 108.800 -1.217 0.000 2.796 153 G HA2 0.046 4.004 3.960 -0.002 0.000 0.571 153 G HA3 0.046 4.004 3.960 -0.002 0.000 0.571 153 G C -0.161 174.632 174.900 -0.178 0.000 1.370 153 G CA -0.496 44.211 45.100 -0.656 0.000 0.856 153 G HN 1.297 nan 8.290 nan 0.000 0.538 154 T N -2.968 111.555 114.554 -0.051 0.000 2.881 154 T HA 0.699 5.048 4.350 -0.002 0.000 0.278 154 T C -0.115 174.539 174.700 -0.075 0.000 0.982 154 T CA -0.138 61.910 62.100 -0.086 0.000 0.989 154 T CB 2.122 70.891 68.868 -0.165 0.000 1.058 154 T HN 1.658 nan 8.240 nan 0.000 0.529 155 V N 1.764 121.639 119.914 -0.065 0.000 2.568 155 V HA 0.251 4.370 4.120 -0.002 0.000 0.276 155 V C 0.056 176.145 176.094 -0.009 0.000 1.002 155 V CA -0.885 61.409 62.300 -0.010 0.000 0.879 155 V CB 1.493 33.344 31.823 0.047 0.000 1.040 155 V HN 1.151 nan 8.190 nan 0.000 0.457 156 T N 4.463 118.983 114.554 -0.055 0.000 2.933 156 T HA 0.065 4.414 4.350 -0.002 0.000 0.263 156 T C 0.504 175.185 174.700 -0.031 0.000 0.925 156 T CA 0.324 62.373 62.100 -0.085 0.000 1.156 156 T CB -0.124 68.695 68.868 -0.083 0.000 0.916 156 T HN 0.476 nan 8.240 nan 0.000 0.601 157 Q N 2.685 122.489 119.800 0.006 0.000 3.091 157 Q HA 0.220 4.559 4.340 -0.002 0.000 0.301 157 Q C 0.575 176.593 176.000 0.030 0.000 1.337 157 Q CA -0.275 55.588 55.803 0.099 0.000 1.083 157 Q CB 0.597 29.536 28.738 0.335 0.000 1.477 157 Q HN 0.780 nan 8.270 nan 0.000 0.537 158 G N 0.369 109.153 108.800 -0.027 0.000 2.396 158 G HA2 0.070 4.028 3.960 -0.002 0.000 0.292 158 G HA3 0.070 4.028 3.960 -0.002 0.000 0.292 158 G C 0.496 175.394 174.900 -0.004 0.000 1.106 158 G CA -0.085 44.992 45.100 -0.039 0.000 1.055 158 G HN 0.265 nan 8.290 nan 0.000 0.424 159 T N 2.190 116.751 114.554 0.010 0.000 3.244 159 T HA 0.215 4.564 4.350 -0.002 0.000 0.254 159 T C 0.018 174.722 174.700 0.006 0.000 1.024 159 T CA -0.088 62.023 62.100 0.018 0.000 0.920 159 T CB -0.810 68.081 68.868 0.038 0.000 1.042 159 T HN 0.655 nan 8.240 nan 0.000 0.572 160 D N 2.049 122.446 120.400 -0.006 0.000 6.041 160 D HA -0.104 4.535 4.640 -0.002 0.000 0.239 160 D C -1.132 175.164 176.300 -0.007 0.000 1.667 160 D CA 0.288 54.283 54.000 -0.009 0.000 1.478 160 D CB -0.160 40.637 40.800 -0.005 0.000 0.683 160 D HN 0.290 nan 8.370 nan 0.000 0.375 161 P HA -0.120 nan 4.420 nan 0.000 0.207 161 P C 0.246 177.526 177.300 -0.033 0.000 0.926 161 P CA 1.039 64.126 63.100 -0.022 0.000 0.982 161 P CB 0.346 32.032 31.700 -0.024 0.000 0.686 162 V N -1.097 118.785 119.914 -0.053 0.000 3.230 162 V HA 0.172 4.291 4.120 -0.002 0.000 0.243 162 V C -1.254 174.765 176.094 -0.127 0.000 1.532 162 V CA -0.692 61.563 62.300 -0.076 0.000 0.923 162 V CB 0.603 32.389 31.823 -0.061 0.000 1.098 162 V HN 0.190 nan 8.190 nan 0.000 0.491 163 K N 3.313 123.592 120.400 -0.202 0.000 2.098 163 K HA 0.786 5.105 4.320 -0.002 0.000 0.258 163 K C -0.370 175.944 176.600 -0.476 0.000 0.973 163 K CA -0.604 55.470 56.287 -0.356 0.000 0.898 163 K CB 1.959 34.153 32.500 -0.511 0.000 1.057 163 K HN 0.612 nan 8.250 nan 0.000 0.447 164 T N 2.392 116.667 114.554 -0.465 0.000 2.788 164 T HA 0.320 4.669 4.350 -0.002 0.000 0.296 164 T C -1.067 173.319 174.700 -0.523 0.000 1.009 164 T CA -0.565 61.276 62.100 -0.431 0.000 0.949 164 T CB 0.021 68.702 68.868 -0.313 0.000 0.946 164 T HN 0.235 nan 8.240 nan 0.000 0.453 165 Y N 1.491 121.657 120.300 -0.223 0.000 2.376 165 Y HA 0.471 5.023 4.550 0.002 0.000 0.325 165 Y C -0.182 175.539 175.900 -0.298 0.000 1.199 165 Y CA -1.483 56.517 58.100 -0.167 0.000 1.206 165 Y CB 0.794 39.227 38.460 -0.045 0.000 1.229 165 Y HN 0.550 nan 8.280 nan 0.000 0.480 166 Y N 1.159 121.581 120.300 0.204 0.000 2.385 166 Y HA 0.246 4.794 4.550 -0.003 0.000 0.341 166 Y C 0.284 176.354 175.900 0.284 0.000 0.965 166 Y CA -0.858 57.349 58.100 0.179 0.000 1.180 166 Y CB 0.898 39.267 38.460 -0.153 0.000 1.139 166 Y HN 0.477 nan 8.280 nan 0.000 0.502 167 Q N 3.083 123.071 119.800 0.313 0.000 2.296 167 Q HA 0.168 4.507 4.340 -0.002 0.000 0.262 167 Q C -1.699 174.403 176.000 0.170 0.000 0.981 167 Q CA -0.194 55.727 55.803 0.196 0.000 0.905 167 Q CB 0.510 29.273 28.738 0.040 0.000 1.186 167 Q HN 0.673 nan 8.270 nan 0.000 0.399 168 Y N 2.216 122.573 120.300 0.095 0.000 2.345 168 Y HA 0.264 4.812 4.550 -0.003 0.000 0.331 168 Y C -0.261 175.656 175.900 0.029 0.000 0.959 168 Y CA -0.503 57.642 58.100 0.074 0.000 1.204 168 Y CB 2.056 40.552 38.460 0.060 0.000 1.135 168 Y HN 0.484 nan 8.280 nan 0.000 0.477 169 T N 6.927 121.503 114.554 0.036 0.000 2.799 169 T HA 0.295 4.644 4.350 -0.002 0.000 0.286 169 T C -2.641 172.097 174.700 0.064 0.000 0.973 169 T CA -1.650 60.470 62.100 0.034 0.000 1.035 169 T CB 1.033 69.888 68.868 -0.021 0.000 0.932 169 T HN 0.280 nan 8.240 nan 0.000 0.469 170 P HA 0.085 nan 4.420 nan 0.000 0.267 170 P C -0.257 177.118 177.300 0.126 0.000 1.205 170 P CA -0.240 62.928 63.100 0.113 0.000 0.765 170 P CB 0.428 32.189 31.700 0.101 0.000 0.828 171 V N 3.646 123.660 119.914 0.167 0.000 2.585 171 V HA 0.023 4.142 4.120 -0.002 0.000 0.296 171 V C 1.552 177.821 176.094 0.291 0.000 1.035 171 V CA 0.950 63.363 62.300 0.189 0.000 1.084 171 V CB 0.503 32.382 31.823 0.093 0.000 0.953 171 V HN 0.763 nan 8.190 nan 0.000 0.483 172 S N 1.448 117.285 115.700 0.229 0.000 2.754 172 S HA 0.178 4.647 4.470 -0.002 0.000 0.247 172 S C 0.399 175.156 174.600 0.262 0.000 1.031 172 S CA -0.134 58.207 58.200 0.234 0.000 1.014 172 S CB 0.487 63.765 63.200 0.130 0.000 0.918 172 S HN 0.636 nan 8.310 nan 0.000 0.519 173 S N 1.392 117.251 115.700 0.265 0.000 2.438 173 S HA 0.449 4.918 4.470 -0.002 0.000 0.293 173 S C 0.954 175.669 174.600 0.191 0.000 1.141 173 S CA -0.566 57.745 58.200 0.187 0.000 1.080 173 S CB 1.315 64.576 63.200 0.101 0.000 0.978 173 S HN 0.288 nan 8.310 nan 0.000 0.479 174 K N 5.150 125.632 120.400 0.137 0.000 2.057 174 K HA 0.069 4.388 4.320 -0.002 0.000 0.207 174 K C 2.027 178.591 176.600 -0.060 0.000 1.049 174 K CA 1.975 58.260 56.287 -0.003 0.000 0.931 174 K CB -0.844 31.683 32.500 0.045 0.000 0.714 174 K HN 0.719 nan 8.250 nan 0.000 0.440 175 A N 0.231 123.052 122.820 0.002 0.000 1.933 175 A HA -0.159 4.159 4.320 -0.002 0.000 0.218 175 A C 2.176 179.738 177.584 -0.037 0.000 1.175 175 A CA 1.953 53.991 52.037 0.001 0.000 0.628 175 A CB -0.555 18.473 19.000 0.045 0.000 0.814 175 A HN 0.445 nan 8.150 nan 0.000 0.444 176 M N -1.715 117.851 119.600 -0.056 0.000 2.099 176 M HA -0.071 4.408 4.480 -0.002 0.000 0.262 176 M C 1.844 177.983 176.300 -0.268 0.000 1.067 176 M CA 1.638 56.847 55.300 -0.152 0.000 1.124 176 M CB -0.708 31.756 32.600 -0.225 0.000 1.353 176 M HN 0.420 nan 8.290 nan 0.000 0.410 177 Y N 0.456 120.495 120.300 -0.435 0.000 2.242 177 Y HA -0.213 4.336 4.550 -0.002 0.000 0.291 177 Y C 2.218 177.511 175.900 -1.012 0.000 1.137 177 Y CA 1.690 59.248 58.100 -0.904 0.000 1.181 177 Y CB -0.593 37.008 38.460 -1.432 0.000 0.989 177 Y HN 0.287 nan 8.280 nan 0.000 0.527 178 D N -0.311 119.822 120.400 -0.445 0.000 2.092 178 D HA -0.223 4.415 4.640 -0.002 0.000 0.193 178 D C 2.303 178.541 176.300 -0.104 0.000 0.994 178 D CA 1.543 55.473 54.000 -0.117 0.000 0.828 178 D CB -0.603 40.186 40.800 -0.018 0.000 0.963 178 D HN 0.322 nan 8.370 nan 0.000 0.450 179 A N 0.280 123.002 122.820 -0.163 0.000 1.873 179 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 179 A C 2.264 179.657 177.584 -0.318 0.000 1.193 179 A CA 1.824 53.673 52.037 -0.314 0.000 0.629 179 A CB -1.272 17.523 19.000 -0.341 0.000 0.826 179 A HN 0.371 nan 8.150 nan 0.000 0.447 180 Y N -0.493 119.680 120.300 -0.212 0.000 2.070 180 Y HA -0.269 4.280 4.550 -0.002 0.000 0.280 180 Y C 2.264 178.188 175.900 0.041 0.000 1.148 180 Y CA 1.957 60.038 58.100 -0.032 0.000 1.125 180 Y CB -0.575 37.798 38.460 -0.145 0.000 0.975 180 Y HN 0.473 nan 8.280 nan 0.000 0.492 181 W N 0.621 121.852 121.300 -0.115 0.000 2.374 181 W HA -0.168 4.491 4.660 -0.002 0.000 0.288 181 W C 1.550 177.950 176.519 -0.198 0.000 1.218 181 W CA 1.337 58.568 57.345 -0.190 0.000 1.245 181 W CB -1.329 28.117 29.460 -0.023 0.000 1.126 181 W HN 0.237 nan 8.180 nan 0.000 0.545 182 N N -0.406 118.306 118.700 0.019 0.000 2.449 182 N HA 0.089 4.827 4.740 -0.002 0.000 0.191 182 N C 1.588 176.998 175.510 -0.166 0.000 1.161 182 N CA 1.226 54.231 53.050 -0.076 0.000 0.863 182 N CB -0.306 38.114 38.487 -0.112 0.000 0.980 182 N HN 0.188 nan 8.380 nan 0.000 0.458 183 G N 0.935 109.621 108.800 -0.191 0.000 2.153 183 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.252 183 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.252 183 G C 1.067 175.797 174.900 -0.283 0.000 0.994 183 G CA 0.223 45.209 45.100 -0.190 0.000 0.698 183 G HN 0.232 nan 8.290 nan 0.000 0.521 184 K N -0.682 119.412 120.400 -0.511 0.000 2.439 184 K HA 0.144 4.463 4.320 -0.002 0.000 0.197 184 K C 1.069 177.227 176.600 -0.737 0.000 1.041 184 K CA 0.677 56.497 56.287 -0.778 0.000 0.970 184 K CB -0.133 31.571 32.500 -1.327 0.000 0.773 184 K HN 0.517 nan 8.250 nan 0.000 0.479 185 F N 0.025 119.850 119.950 -0.209 0.000 2.698 185 F HA 0.291 4.817 4.527 -0.001 0.000 0.304 185 F C 1.574 177.240 175.800 -0.223 0.000 1.108 185 F CA -0.713 57.125 58.000 -0.271 0.000 1.263 185 F CB 0.115 38.858 39.000 -0.429 0.000 1.013 185 F HN -0.167 nan 8.300 nan 0.000 0.532 186 R N 0.935 121.442 120.500 0.013 0.000 2.139 186 R HA -0.179 4.160 4.340 -0.002 0.000 0.243 186 R C 1.622 177.980 176.300 0.097 0.000 1.145 186 R CA 1.823 57.986 56.100 0.105 0.000 0.976 186 R CB -0.451 29.879 30.300 0.050 0.000 0.866 186 R HN 0.400 nan 8.270 nan 0.000 0.449 187 D N -0.272 120.149 120.400 0.036 0.000 2.347 187 D HA -0.080 4.559 4.640 -0.002 0.000 0.215 187 D C 1.521 177.824 176.300 0.004 0.000 0.976 187 D CA 1.095 55.115 54.000 0.033 0.000 0.884 187 D CB 0.242 41.059 40.800 0.028 0.000 0.915 187 D HN 0.324 nan 8.370 nan 0.000 0.526 188 V N -4.099 115.767 119.914 -0.079 0.000 3.221 188 V HA 0.475 4.594 4.120 -0.002 0.000 0.254 188 V C 2.190 178.093 176.094 -0.318 0.000 1.586 188 V CA 0.333 62.535 62.300 -0.163 0.000 1.074 188 V CB -0.121 31.576 31.823 -0.210 0.000 0.912 188 V HN 0.106 nan 8.190 nan 0.000 0.426 189 A N 0.335 122.789 122.820 -0.611 0.000 2.125 189 A HA 0.145 4.463 4.320 -0.002 0.000 0.219 189 A C 1.439 178.646 177.584 -0.628 0.000 1.156 189 A CA 1.907 53.480 52.037 -0.773 0.000 0.671 189 A CB -0.785 17.734 19.000 -0.802 0.000 0.794 189 A HN 0.679 nan 8.150 nan 0.000 0.459 190 F N -1.381 118.610 119.950 0.068 0.000 2.735 190 F HA 0.268 4.794 4.527 -0.002 0.000 0.304 190 F C 0.545 176.412 175.800 0.111 0.000 1.119 190 F CA -0.892 57.168 58.000 0.099 0.000 1.280 190 F CB -0.450 38.599 39.000 0.082 0.000 0.994 190 F HN 0.316 nan 8.300 nan 0.000 0.520 191 H N -0.307 118.838 119.070 0.125 0.000 2.505 191 H HA 0.602 5.156 4.556 -0.002 0.000 0.351 191 H C -0.322 175.069 175.328 0.105 0.000 1.151 191 H CA -0.256 55.857 56.048 0.109 0.000 1.339 191 H CB 1.033 30.841 29.762 0.077 0.000 1.483 191 H HN -0.034 nan 8.280 nan 0.000 0.558 192 S N 2.191 117.451 115.700 -0.733 0.000 2.482 192 S HA 0.451 4.919 4.470 -0.002 0.000 0.303 192 S C 0.522 174.834 174.600 -0.481 0.000 1.091 192 S CA -0.322 57.635 58.200 -0.404 0.000 1.057 192 S CB 1.721 64.805 63.200 -0.192 0.000 1.031 192 S HN 0.950 nan 8.310 nan 0.000 0.485 193 G N 0.806 109.557 108.800 -0.080 0.000 3.229 193 G HA2 0.424 4.383 3.960 -0.002 0.000 0.165 193 G HA3 0.424 4.383 3.960 -0.002 0.000 0.165 193 G C 0.073 175.090 174.900 0.195 0.000 1.753 193 G CA -0.184 44.972 45.100 0.093 0.000 1.054 193 G HN 0.937 nan 8.290 nan 0.000 0.544 194 F N -0.057 119.899 119.950 0.011 0.000 2.737 194 F HA -0.191 4.334 4.527 -0.003 0.000 0.288 194 F C 0.481 176.293 175.800 0.020 0.000 0.708 194 F CA 1.149 59.153 58.000 0.008 0.000 1.483 194 F CB -1.285 37.713 39.000 -0.004 0.000 1.745 194 F HN 0.539 nan 8.300 nan 0.000 0.354 195 N N -0.660 117.981 118.700 -0.098 0.000 2.378 195 N HA -0.018 4.720 4.740 -0.002 0.000 0.317 195 N C -0.056 175.424 175.510 -0.050 0.000 0.705 195 N CA 0.838 53.791 53.050 -0.162 0.000 0.671 195 N CB 0.310 38.710 38.487 -0.145 0.000 2.307 195 N HN 0.382 nan 8.380 nan 0.000 1.211 196 E N 1.099 121.316 120.200 0.029 0.000 2.267 196 E HA 0.350 4.699 4.350 -0.002 0.000 0.258 196 E C -0.483 176.134 176.600 0.029 0.000 1.074 196 E CA -0.448 55.973 56.400 0.035 0.000 0.915 196 E CB 1.218 30.959 29.700 0.069 0.000 1.186 196 E HN 0.116 nan 8.360 nan 0.000 0.439 197 D N 0.182 120.586 120.400 0.006 0.000 2.481 197 D HA 0.270 4.909 4.640 -0.002 0.000 0.283 197 D C -2.002 174.301 176.300 0.004 0.000 1.192 197 D CA -0.891 53.099 54.000 -0.018 0.000 1.100 197 D CB -0.346 40.428 40.800 -0.042 0.000 1.166 197 D HN 0.264 nan 8.370 nan 0.000 0.584 198 P HA 0.251 nan 4.420 nan 0.000 0.285 198 P C -0.262 177.069 177.300 0.051 0.000 1.259 198 P CA -0.160 62.958 63.100 0.031 0.000 0.794 198 P CB 0.896 32.594 31.700 -0.004 0.000 0.940 199 L N 2.492 123.763 121.223 0.080 0.000 2.461 199 L HA 0.178 4.517 4.340 -0.002 0.000 0.272 199 L C 0.502 177.453 176.870 0.134 0.000 1.197 199 L CA -0.586 54.283 54.840 0.049 0.000 0.836 199 L CB 0.382 42.426 42.059 -0.024 0.000 1.105 199 L HN 0.139 nan 8.230 nan 0.000 0.477 200 V N 2.597 122.571 119.914 0.101 0.000 2.364 200 V HA 0.352 4.471 4.120 -0.002 0.000 0.272 200 V C 0.671 176.867 176.094 0.171 0.000 1.036 200 V CA -0.743 61.643 62.300 0.143 0.000 0.880 200 V CB 1.147 33.023 31.823 0.089 0.000 0.991 200 V HN 0.891 nan 8.190 nan 0.000 0.460 201 A N 3.393 126.383 122.820 0.283 0.000 2.498 201 A HA 0.174 4.493 4.320 -0.002 0.000 0.239 201 A C 1.281 179.016 177.584 0.252 0.000 1.068 201 A CA 0.121 52.348 52.037 0.315 0.000 0.766 201 A CB 0.129 19.470 19.000 0.569 0.000 1.003 201 A HN 1.000 nan 8.150 nan 0.000 0.497 202 E N 1.090 121.412 120.200 0.204 0.000 2.107 202 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 202 E C -0.268 176.455 176.600 0.206 0.000 0.982 202 E CA 0.553 57.045 56.400 0.154 0.000 0.809 202 E CB -0.060 29.704 29.700 0.107 0.000 0.756 202 E HN 0.696 nan 8.360 nan 0.000 0.459 203 Y N 1.548 121.921 120.300 0.122 0.000 2.436 203 Y HA 0.051 4.600 4.550 -0.002 0.000 0.336 203 Y C 0.103 176.225 175.900 0.370 0.000 1.049 203 Y CA 0.054 58.229 58.100 0.125 0.000 1.294 203 Y CB 0.917 39.322 38.460 -0.092 0.000 1.179 203 Y HN -0.037 nan 8.280 nan 0.000 0.520 204 Q N 4.944 124.605 119.800 -0.232 0.000 2.157 204 Q HA 0.339 4.678 4.340 -0.002 0.000 0.229 204 Q C 0.208 175.866 176.000 -0.570 0.000 0.827 204 Q CA 0.404 56.015 55.803 -0.321 0.000 1.055 204 Q CB 0.688 29.208 28.738 -0.362 0.000 1.157 204 Q HN 1.020 nan 8.270 nan 0.000 0.482 205 G N 1.270 109.556 108.800 -0.857 0.000 2.555 205 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.686 205 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.686 205 G C -0.993 173.740 174.900 -0.278 0.000 1.275 205 G CA -0.885 43.933 45.100 -0.471 0.000 0.871 205 G HN 0.196 nan 8.290 nan 0.000 0.603 206 Q N -0.669 119.152 119.800 0.036 0.000 2.352 206 Q HA 0.511 4.850 4.340 -0.002 0.000 0.260 206 Q C 0.405 176.431 176.000 0.043 0.000 0.976 206 Q CA -0.762 55.106 55.803 0.108 0.000 0.881 206 Q CB 1.022 29.844 28.738 0.140 0.000 1.235 206 Q HN 1.054 nan 8.270 nan 0.000 0.419 207 L N 2.802 124.037 121.223 0.019 0.000 2.426 207 L HA 0.351 4.690 4.340 -0.002 0.000 0.271 207 L C -0.605 176.187 176.870 -0.130 0.000 1.169 207 L CA 0.966 55.763 54.840 -0.072 0.000 0.836 207 L CB 1.281 43.292 42.059 -0.081 0.000 1.112 207 L HN 0.716 nan 8.230 nan 0.000 0.465 208 S N 2.278 117.801 115.700 -0.295 0.000 2.800 208 S HA 0.687 5.156 4.470 -0.002 0.000 0.293 208 S C -1.847 172.346 174.600 -0.679 0.000 1.209 208 S CA -0.464 57.555 58.200 -0.302 0.000 0.884 208 S CB 0.528 63.697 63.200 -0.052 0.000 1.244 208 S HN 0.453 nan 8.310 nan 0.000 0.540 209 Y N 0.397 120.677 120.300 -0.034 0.000 2.492 209 Y HA 0.642 5.190 4.550 -0.002 0.000 0.346 209 Y C -1.012 174.784 175.900 -0.173 0.000 0.997 209 Y CA -0.806 57.240 58.100 -0.089 0.000 1.025 209 Y CB 1.254 39.656 38.460 -0.097 0.000 1.263 209 Y HN 0.377 nan 8.280 nan 0.000 0.454 210 L N 5.156 126.337 121.223 -0.069 0.000 2.272 210 L HA 0.544 4.883 4.340 -0.002 0.000 0.289 210 L C -2.436 174.243 176.870 -0.319 0.000 1.032 210 L CA -1.689 52.995 54.840 -0.261 0.000 0.810 210 L CB 0.660 42.639 42.059 -0.134 0.000 1.205 210 L HN 0.342 nan 8.230 nan 0.000 0.422 211 P HA 0.145 nan 4.420 nan 0.000 0.270 211 P C -0.857 176.297 177.300 -0.243 0.000 1.223 211 P CA -0.292 62.583 63.100 -0.377 0.000 0.785 211 P CB 0.611 32.031 31.700 -0.467 0.000 0.923 212 Q N 1.224 120.929 119.800 -0.158 0.000 2.495 212 Q HA 0.479 4.817 4.340 -0.002 0.000 0.287 212 Q C -2.485 173.461 176.000 -0.089 0.000 1.078 212 Q CA -1.844 53.893 55.803 -0.110 0.000 0.793 212 Q CB 1.801 30.491 28.738 -0.080 0.000 1.459 212 Q HN 0.313 nan 8.270 nan 0.000 0.422 213 P HA 0.380 nan 4.420 nan 0.000 0.282 213 P C -2.543 174.711 177.300 -0.076 0.000 1.287 213 P CA -1.566 61.496 63.100 -0.062 0.000 0.792 213 P CB -0.400 31.275 31.700 -0.041 0.000 1.163 214 P HA 0.029 nan 4.420 nan 0.000 0.269 214 P C 1.147 178.391 177.300 -0.094 0.000 1.209 214 P CA 0.041 63.097 63.100 -0.074 0.000 0.776 214 P CB 0.258 31.939 31.700 -0.031 0.000 0.876 215 V N 1.429 121.233 119.914 -0.183 0.000 2.515 215 V HA -0.168 3.951 4.120 -0.002 0.000 0.250 215 V C 1.292 177.318 176.094 -0.114 0.000 1.058 215 V CA 1.955 64.120 62.300 -0.225 0.000 1.064 215 V CB -1.117 30.389 31.823 -0.527 0.000 0.675 215 V HN 0.683 nan 8.190 nan 0.000 0.461 216 N N 0.603 119.286 118.700 -0.027 0.000 2.558 216 N HA 0.341 5.079 4.740 -0.002 0.000 0.281 216 N C 0.142 175.685 175.510 0.056 0.000 1.219 216 N CA 0.322 53.405 53.050 0.055 0.000 0.942 216 N CB -0.079 38.401 38.487 -0.010 0.000 1.241 216 N HN 0.329 nan 8.380 nan 0.000 0.511 217 A N 0.000 122.839 122.820 0.032 0.000 2.254 217 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 217 A CA 0.000 52.051 52.037 0.023 0.000 0.836 217 A CB 0.000 19.006 19.000 0.010 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486