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 1deu_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPKSWDWRNV DGVNYASITR NQHIPQYcGS CWAHASTSAM ADRINIKRKG DATA SEQUENCE AWPSTLLSVQ NVIDcGNAGS cEGGNDLSVW DYAHQHGIPD ETcNNYQAKD DATA SEQUENCE QEcDKFNQcG TcNEFKEcHA IRNYTLWRVG DYGSLSGREK MMAEIYANGP DATA SEQUENCE IScGIMATER LANYTGGIYA EYQDTTYINH VVSVAGWGIS DGTEYWIVRN DATA SEQUENCE SWGEPWGERG WLRIVTSTYK DGKGARYNLA IEEHcTFGDP IV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.752 176.870 -0.196 0.000 1.165 1 L CA 0.000 54.661 54.840 -0.299 0.000 0.813 1 L CB 0.000 41.924 42.059 -0.226 0.000 0.961 2 P HA 0.063 nan 4.420 nan 0.000 0.268 2 P C -0.420 177.001 177.300 0.203 0.000 1.208 2 P CA -0.277 62.786 63.100 -0.061 0.000 0.777 2 P CB 0.853 32.485 31.700 -0.112 0.000 0.875 3 K N 0.115 120.601 120.400 0.144 0.000 2.288 3 K HA 0.108 4.424 4.320 -0.006 0.000 0.201 3 K C 0.582 177.338 176.600 0.260 0.000 1.048 3 K CA 0.791 57.197 56.287 0.199 0.000 0.956 3 K CB -0.107 32.433 32.500 0.066 0.000 0.746 3 K HN 0.370 nan 8.250 nan 0.000 0.461 4 S N -0.494 115.226 115.700 0.034 0.000 2.540 4 S HA 0.526 4.992 4.470 -0.006 0.000 0.275 4 S C -1.692 172.654 174.600 -0.422 0.000 1.123 4 S CA -0.946 57.077 58.200 -0.294 0.000 0.907 4 S CB 2.182 65.282 63.200 -0.166 0.000 1.081 4 S HN 0.322 nan 8.310 nan 0.000 0.476 5 W N 2.508 123.147 121.300 -1.102 0.000 3.573 5 W HA 0.382 5.038 4.660 -0.006 0.000 0.306 5 W C -2.437 173.671 176.519 -0.686 0.000 1.227 5 W CA -0.327 56.452 57.345 -0.943 0.000 1.212 5 W CB 1.800 30.480 29.460 -1.299 0.000 1.331 5 W HN 0.696 nan 8.180 nan 0.000 0.524 6 D N 3.677 123.474 120.400 -1.005 0.000 2.616 6 D HA 0.168 4.804 4.640 -0.006 0.000 0.238 6 D C -0.097 175.833 176.300 -0.616 0.000 1.354 6 D CA -0.349 53.326 54.000 -0.542 0.000 0.970 6 D CB 0.617 41.228 40.800 -0.314 0.000 1.369 6 D HN 0.416 nan 8.370 nan 0.000 0.585 7 W N 2.510 123.704 121.300 -0.176 0.000 2.721 7 W HA 0.043 4.699 4.660 -0.006 0.000 0.245 7 W C 1.953 178.486 176.519 0.023 0.000 1.276 7 W CA -0.012 57.305 57.345 -0.047 0.000 1.342 7 W CB 0.280 29.815 29.460 0.125 0.000 1.135 7 W HN 0.258 nan 8.180 nan 0.000 0.654 8 R N -0.166 120.384 120.500 0.084 0.000 2.299 8 R HA -0.019 4.317 4.340 -0.006 0.000 0.197 8 R C 0.267 176.519 176.300 -0.079 0.000 0.971 8 R CA 0.548 56.634 56.100 -0.024 0.000 1.030 8 R CB -0.230 29.943 30.300 -0.212 0.000 0.932 8 R HN -0.080 nan 8.270 nan 0.000 0.477 9 N N 0.029 118.648 118.700 -0.135 0.000 2.839 9 N HA 0.057 4.793 4.740 -0.006 0.000 0.230 9 N C -1.998 173.330 175.510 -0.303 0.000 1.388 9 N CA -0.131 52.812 53.050 -0.178 0.000 0.747 9 N CB 1.164 39.538 38.487 -0.187 0.000 1.411 9 N HN -0.242 nan 8.380 nan 0.000 0.556 10 V N 2.528 122.327 119.914 -0.192 0.000 2.357 10 V HA 0.333 4.450 4.120 -0.006 0.000 0.284 10 V C 0.350 176.404 176.094 -0.067 0.000 1.018 10 V CA -0.428 61.672 62.300 -0.333 0.000 0.841 10 V CB 1.238 32.841 31.823 -0.366 0.000 0.991 10 V HN 0.740 nan 8.190 nan 0.000 0.437 11 D N 4.674 125.005 120.400 -0.115 0.000 2.772 11 D HA -0.182 4.455 4.640 -0.006 0.000 0.233 11 D C 1.200 177.488 176.300 -0.020 0.000 1.143 11 D CA 1.898 55.883 54.000 -0.024 0.000 0.700 11 D CB -1.075 39.755 40.800 0.049 0.000 1.076 11 D HN 1.437 nan 8.370 nan 0.000 0.430 12 G N -2.124 106.639 108.800 -0.062 0.000 2.162 12 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.260 12 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.260 12 G C 0.318 175.171 174.900 -0.077 0.000 0.976 12 G CA 0.353 45.414 45.100 -0.064 0.000 0.655 12 G HN 0.976 nan 8.290 nan 0.000 0.533 13 V N 0.628 120.494 119.914 -0.080 0.000 2.555 13 V HA 0.466 4.582 4.120 -0.006 0.000 0.302 13 V C 0.340 176.283 176.094 -0.252 0.000 1.038 13 V CA -0.829 61.350 62.300 -0.202 0.000 0.887 13 V CB 1.932 33.567 31.823 -0.313 0.000 0.991 13 V HN 0.421 nan 8.190 nan 0.000 0.434 14 N N 2.460 120.989 118.700 -0.286 0.000 2.419 14 N HA 0.276 5.012 4.740 -0.006 0.000 0.264 14 N C -0.592 174.760 175.510 -0.265 0.000 1.031 14 N CA -0.318 52.627 53.050 -0.175 0.000 0.951 14 N CB 0.767 39.179 38.487 -0.125 0.000 1.101 14 N HN 0.686 nan 8.380 nan 0.000 0.488 15 Y N 1.940 122.297 120.300 0.095 0.000 2.467 15 Y HA 0.312 4.858 4.550 -0.006 0.000 0.250 15 Y C 0.878 176.824 175.900 0.076 0.000 1.155 15 Y CA -0.471 57.686 58.100 0.096 0.000 1.249 15 Y CB 0.635 39.193 38.460 0.163 0.000 1.146 15 Y HN 0.542 nan 8.280 nan 0.000 0.524 16 A N 1.208 124.154 122.820 0.211 0.000 2.404 16 A HA 0.407 4.724 4.320 -0.006 0.000 0.273 16 A C 0.643 178.313 177.584 0.143 0.000 1.144 16 A CA -0.362 51.806 52.037 0.219 0.000 0.806 16 A CB -0.174 18.989 19.000 0.271 0.000 1.080 16 A HN 0.326 nan 8.150 nan 0.000 0.509 17 S N 3.087 118.857 115.700 0.117 0.000 2.580 17 S HA 0.381 4.847 4.470 -0.006 0.000 0.266 17 S C 0.624 175.288 174.600 0.106 0.000 1.354 17 S CA -0.171 58.062 58.200 0.056 0.000 1.008 17 S CB -0.034 63.161 63.200 -0.008 0.000 0.898 17 S HN 1.135 nan 8.310 nan 0.000 0.555 18 I N -0.864 119.747 120.570 0.068 0.000 2.948 18 I HA 0.169 4.335 4.170 -0.006 0.000 0.290 18 I C 0.176 176.374 176.117 0.136 0.000 1.226 18 I CA -0.418 60.940 61.300 0.097 0.000 1.413 18 I CB -0.314 37.721 38.000 0.058 0.000 1.352 18 I HN 0.482 nan 8.210 nan 0.000 0.597 19 T N 6.232 120.905 114.554 0.199 0.000 2.901 19 T HA 0.340 4.686 4.350 -0.006 0.000 0.301 19 T C 0.188 174.951 174.700 0.106 0.000 1.012 19 T CA -0.320 61.912 62.100 0.221 0.000 1.135 19 T CB 0.425 69.505 68.868 0.353 0.000 0.936 19 T HN 0.587 nan 8.240 nan 0.000 0.539 20 R N 2.157 122.679 120.500 0.037 0.000 2.902 20 R HA 0.582 4.918 4.340 -0.006 0.000 0.258 20 R C -0.519 175.742 176.300 -0.065 0.000 1.071 20 R CA -1.086 55.013 56.100 -0.002 0.000 1.024 20 R CB 0.841 31.151 30.300 0.017 0.000 1.184 20 R HN 0.387 nan 8.270 nan 0.000 0.492 21 N N 1.255 119.905 118.700 -0.083 0.000 2.504 21 N HA 0.017 4.753 4.740 -0.006 0.000 0.280 21 N C 0.039 175.431 175.510 -0.196 0.000 1.052 21 N CA -0.333 52.657 53.050 -0.099 0.000 0.887 21 N CB 1.645 40.163 38.487 0.052 0.000 1.323 21 N HN 0.722 nan 8.380 nan 0.000 0.509 22 Q N 1.941 121.440 119.800 -0.502 0.000 2.378 22 Q HA -0.032 4.304 4.340 -0.006 0.000 0.205 22 Q C 0.011 176.025 176.000 0.025 0.000 0.954 22 Q CA 1.174 56.681 55.803 -0.493 0.000 0.901 22 Q CB -0.232 28.021 28.738 -0.808 0.000 0.981 22 Q HN 0.700 nan 8.270 nan 0.000 0.483 23 H N 1.017 120.092 119.070 0.007 0.000 2.556 23 H HA 0.221 4.774 4.556 -0.006 0.000 0.268 23 H C 0.428 175.787 175.328 0.051 0.000 0.996 23 H CA 0.111 56.166 56.048 0.012 0.000 1.157 23 H CB 0.092 29.845 29.762 -0.015 0.000 1.355 23 H HN 0.393 nan 8.280 nan 0.000 0.597 24 I N -3.830 116.864 120.570 0.206 0.000 2.994 24 I HA 0.289 4.455 4.170 -0.006 0.000 0.306 24 I C -2.194 173.978 176.117 0.091 0.000 1.195 24 I CA -2.612 58.764 61.300 0.128 0.000 1.001 24 I CB 2.571 40.640 38.000 0.115 0.000 1.244 24 I HN -0.321 nan 8.210 nan 0.000 0.437 25 P HA -0.099 nan 4.420 nan 0.000 0.231 25 P C -0.420 176.889 177.300 0.015 0.000 1.158 25 P CA 1.207 64.312 63.100 0.008 0.000 0.763 25 P CB 0.211 31.899 31.700 -0.020 0.000 0.805 26 Q N -2.422 117.386 119.800 0.013 0.000 2.590 26 Q HA 0.225 4.562 4.340 -0.006 0.000 0.295 26 Q C -1.280 174.763 176.000 0.071 0.000 0.973 26 Q CA -1.185 54.643 55.803 0.042 0.000 0.768 26 Q CB 0.468 29.220 28.738 0.022 0.000 1.479 26 Q HN -0.130 nan 8.270 nan 0.000 0.419 27 Y N 0.657 120.965 120.300 0.014 0.000 2.610 27 Y HA 0.321 4.867 4.550 -0.006 0.000 0.332 27 Y C -0.816 175.141 175.900 0.095 0.000 1.201 27 Y CA 0.352 58.478 58.100 0.043 0.000 1.465 27 Y CB 0.848 39.288 38.460 -0.034 0.000 1.283 27 Y HN 0.772 nan 8.280 nan 0.000 0.563 28 c N 5.780 123.854 118.600 -0.875 0.000 2.752 28 c HA 0.553 5.120 4.570 -0.006 0.000 0.360 28 c C 0.379 174.083 174.090 -0.643 0.000 1.081 28 c CA -0.190 55.822 56.329 -0.529 0.000 1.272 28 c CB 0.094 42.544 42.510 -0.101 0.000 1.754 28 c HN 1.147 nan 8.230 nan 0.000 0.483 29 G N 4.083 112.666 108.800 -0.360 0.000 3.209 29 G HA2 0.374 4.331 3.960 -0.006 0.000 0.274 29 G HA3 0.374 4.331 3.960 -0.006 0.000 0.274 29 G C 0.728 175.740 174.900 0.186 0.000 0.850 29 G CA 0.427 45.533 45.100 0.009 0.000 1.907 29 G HN 1.393 nan 8.290 nan 0.000 0.591 30 S N -0.672 115.032 115.700 0.006 0.000 2.601 30 S HA -0.032 4.434 4.470 -0.006 0.000 0.244 30 S C 2.018 176.353 174.600 -0.441 0.000 1.001 30 S CA 0.186 58.246 58.200 -0.235 0.000 0.984 30 S CB -0.772 62.336 63.200 -0.154 0.000 0.842 30 S HN 0.817 nan 8.310 nan 0.000 0.474 31 C N 1.116 120.252 119.300 -0.272 0.000 2.411 31 C HA -0.037 4.420 4.460 -0.006 0.000 0.279 31 C C 2.655 177.434 174.990 -0.351 0.000 1.288 31 C CA 0.476 59.254 59.018 -0.399 0.000 1.764 31 C CB -1.989 25.362 27.740 -0.649 0.000 1.974 31 C HN 0.877 nan 8.230 nan 0.000 0.498 32 W N 2.212 123.390 121.300 -0.203 0.000 2.342 32 W HA 0.006 4.662 4.660 -0.007 0.000 0.297 32 W C 2.124 178.536 176.519 -0.177 0.000 1.213 32 W CA 1.496 58.737 57.345 -0.173 0.000 1.251 32 W CB -1.451 27.934 29.460 -0.124 0.000 1.136 32 W HN 0.490 nan 8.180 nan 0.000 0.526 33 A N 0.601 122.713 122.820 -1.180 0.000 1.935 33 A HA -0.069 4.247 4.320 -0.006 0.000 0.214 33 A C 1.700 178.861 177.584 -0.705 0.000 1.178 33 A CA 1.421 52.790 52.037 -1.115 0.000 0.640 33 A CB -1.097 16.899 19.000 -1.673 0.000 0.825 33 A HN 0.335 nan 8.150 nan 0.000 0.447 34 H N -0.109 118.569 119.070 -0.654 0.000 2.299 34 H HA 0.103 4.655 4.556 -0.006 0.000 0.302 34 H C 2.494 177.575 175.328 -0.412 0.000 1.078 34 H CA 1.762 57.504 56.048 -0.511 0.000 1.323 34 H CB -0.170 29.288 29.762 -0.507 0.000 1.381 34 H HN 0.478 nan 8.280 nan 0.000 0.498 35 A N 0.399 123.063 122.820 -0.260 0.000 1.883 35 A HA -0.239 4.077 4.320 -0.006 0.000 0.217 35 A C 2.530 179.979 177.584 -0.225 0.000 1.186 35 A CA 2.272 54.166 52.037 -0.238 0.000 0.624 35 A CB -0.979 17.888 19.000 -0.222 0.000 0.822 35 A HN 0.561 nan 8.150 nan 0.000 0.444 36 S N -0.037 115.487 115.700 -0.292 0.000 2.355 36 S HA -0.195 4.271 4.470 -0.006 0.000 0.222 36 S C 2.032 176.281 174.600 -0.584 0.000 1.031 36 S CA 2.108 60.023 58.200 -0.475 0.000 0.993 36 S CB -1.604 61.234 63.200 -0.603 0.000 0.859 36 S HN 0.826 nan 8.310 nan 0.000 0.453 37 T N -0.501 113.765 114.554 -0.480 0.000 2.915 37 T HA 0.049 4.396 4.350 -0.006 0.000 0.269 37 T C 1.955 176.474 174.700 -0.302 0.000 1.071 37 T CA 1.350 63.204 62.100 -0.410 0.000 1.132 37 T CB -0.764 67.876 68.868 -0.380 0.000 0.878 37 T HN 0.351 nan 8.240 nan 0.000 0.479 38 S N 1.584 117.130 115.700 -0.257 0.000 2.371 38 S HA 0.203 4.669 4.470 -0.006 0.000 0.224 38 S C 2.619 177.159 174.600 -0.100 0.000 1.029 38 S CA 0.827 58.928 58.200 -0.166 0.000 0.978 38 S CB -0.728 62.381 63.200 -0.152 0.000 0.833 38 S HN 0.755 nan 8.310 nan 0.000 0.466 39 A N 1.418 124.193 122.820 -0.075 0.000 1.902 39 A HA -0.067 4.249 4.320 -0.006 0.000 0.217 39 A C 2.112 179.756 177.584 0.100 0.000 1.181 39 A CA 1.624 53.698 52.037 0.062 0.000 0.623 39 A CB -0.602 18.524 19.000 0.211 0.000 0.818 39 A HN 0.527 nan 8.150 nan 0.000 0.443 40 M N -0.387 119.220 119.600 0.012 0.000 2.086 40 M HA -0.116 4.360 4.480 -0.006 0.000 0.261 40 M C 2.280 178.533 176.300 -0.079 0.000 1.067 40 M CA 1.714 57.043 55.300 0.049 0.000 1.116 40 M CB -0.232 32.263 32.600 -0.175 0.000 1.348 40 M HN 0.413 nan 8.290 nan 0.000 0.407 41 A N 0.306 123.026 122.820 -0.168 0.000 1.902 41 A HA -0.203 4.113 4.320 -0.006 0.000 0.217 41 A C 1.604 179.091 177.584 -0.162 0.000 1.181 41 A CA 2.178 54.075 52.037 -0.233 0.000 0.623 41 A CB -0.979 17.888 19.000 -0.222 0.000 0.818 41 A HN 0.570 nan 8.150 nan 0.000 0.443 42 D N -0.452 119.897 120.400 -0.086 0.000 2.117 42 D HA -0.124 4.512 4.640 -0.006 0.000 0.197 42 D C 2.161 178.382 176.300 -0.132 0.000 0.987 42 D CA 1.149 55.118 54.000 -0.052 0.000 0.829 42 D CB -0.345 40.455 40.800 -0.000 0.000 0.961 42 D HN 0.443 nan 8.370 nan 0.000 0.460 43 R N 0.030 120.450 120.500 -0.134 0.000 2.115 43 R HA 0.015 4.351 4.340 -0.006 0.000 0.230 43 R C 2.440 178.652 176.300 -0.146 0.000 1.111 43 R CA 0.545 56.542 56.100 -0.172 0.000 0.976 43 R CB -0.175 30.089 30.300 -0.061 0.000 0.870 43 R HN 0.270 nan 8.270 nan 0.000 0.445 44 I N 0.880 121.358 120.570 -0.152 0.000 2.252 44 I HA -0.260 3.907 4.170 -0.006 0.000 0.245 44 I C 1.630 177.660 176.117 -0.144 0.000 1.102 44 I CA 1.363 62.546 61.300 -0.195 0.000 1.385 44 I CB -0.373 37.353 38.000 -0.456 0.000 1.064 44 I HN 0.255 nan 8.210 nan 0.000 0.414 45 N N 1.012 119.643 118.700 -0.115 0.000 2.104 45 N HA -0.184 4.552 4.740 -0.006 0.000 0.190 45 N C 1.946 177.538 175.510 0.136 0.000 1.024 45 N CA 1.244 54.304 53.050 0.017 0.000 0.853 45 N CB -0.095 38.443 38.487 0.085 0.000 1.008 45 N HN 0.265 nan 8.380 nan 0.000 0.424 46 I N 1.126 121.685 120.570 -0.019 0.000 2.179 46 I HA -0.256 3.911 4.170 -0.006 0.000 0.242 46 I C 2.431 178.485 176.117 -0.106 0.000 1.088 46 I CA 1.109 62.265 61.300 -0.240 0.000 1.357 46 I CB -0.171 37.465 38.000 -0.606 0.000 1.051 46 I HN 0.102 nan 8.210 nan 0.000 0.409 47 K N 1.134 121.483 120.400 -0.085 0.000 2.209 47 K HA -0.095 4.222 4.320 -0.006 0.000 0.204 47 K C 1.831 178.451 176.600 0.033 0.000 1.048 47 K CA 1.155 57.427 56.287 -0.025 0.000 0.940 47 K CB 0.079 32.571 32.500 -0.013 0.000 0.729 47 K HN 0.218 nan 8.250 nan 0.000 0.451 48 R N 0.467 120.997 120.500 0.049 0.000 2.356 48 R HA 0.081 4.417 4.340 -0.006 0.000 0.234 48 R C -0.295 176.075 176.300 0.117 0.000 0.929 48 R CA 0.015 56.164 56.100 0.081 0.000 1.084 48 R CB 0.434 30.774 30.300 0.066 0.000 1.105 48 R HN 0.041 nan 8.270 nan 0.000 0.515 49 K N -0.625 119.868 120.400 0.155 0.000 3.088 49 K HA -0.197 4.120 4.320 -0.006 0.000 0.273 49 K C 0.697 177.449 176.600 0.253 0.000 1.111 49 K CA 0.998 57.422 56.287 0.228 0.000 0.803 49 K CB -2.363 30.229 32.500 0.152 0.000 1.226 49 K HN 0.648 nan 8.250 nan 0.000 0.485 50 G N -0.960 107.991 108.800 0.252 0.000 2.166 50 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.260 50 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.260 50 G C 0.386 175.325 174.900 0.064 0.000 0.986 50 G CA 1.031 46.184 45.100 0.088 0.000 0.683 50 G HN 1.059 nan 8.290 nan 0.000 0.527 51 A N -0.860 122.020 122.820 0.100 0.000 2.366 51 A HA 0.525 4.841 4.320 -0.006 0.000 0.249 51 A C 0.324 177.995 177.584 0.145 0.000 1.084 51 A CA 0.201 52.316 52.037 0.130 0.000 0.794 51 A CB 0.363 19.446 19.000 0.137 0.000 1.034 51 A HN 1.313 nan 8.150 nan 0.000 0.491 52 W N 2.344 123.663 121.300 0.031 0.000 2.181 52 W HA 0.480 5.137 4.660 -0.006 0.000 0.335 52 W C -2.278 174.275 176.519 0.056 0.000 1.310 52 W CA -0.900 56.465 57.345 0.033 0.000 1.226 52 W CB 0.185 29.661 29.460 0.027 0.000 1.155 52 W HN 0.464 nan 8.180 nan 0.000 0.565 53 P HA 0.202 nan 4.420 nan 0.000 0.284 53 P C -0.983 176.044 177.300 -0.455 0.000 1.258 53 P CA -0.689 61.651 63.100 -1.267 0.000 0.824 53 P CB 1.771 32.586 31.700 -1.475 0.000 1.038 54 S N 0.522 116.053 115.700 -0.282 0.000 2.549 54 S HA 0.249 4.716 4.470 -0.006 0.000 0.279 54 S C -0.147 174.334 174.600 -0.199 0.000 1.321 54 S CA -0.079 58.028 58.200 -0.155 0.000 1.054 54 S CB -0.493 62.666 63.200 -0.069 0.000 0.899 54 S HN 0.398 nan 8.310 nan 0.000 0.497 55 T N 5.637 120.057 114.554 -0.223 0.000 2.799 55 T HA 0.539 4.885 4.350 -0.006 0.000 0.286 55 T C -0.812 173.745 174.700 -0.239 0.000 0.973 55 T CA -0.394 61.530 62.100 -0.294 0.000 1.035 55 T CB 0.889 69.428 68.868 -0.549 0.000 0.932 55 T HN 0.493 nan 8.240 nan 0.000 0.469 56 L N 4.473 125.578 121.223 -0.197 0.000 2.438 56 L HA 0.581 4.917 4.340 -0.006 0.000 0.270 56 L C -1.237 175.540 176.870 -0.155 0.000 0.972 56 L CA -0.588 54.156 54.840 -0.161 0.000 0.831 56 L CB 1.250 43.247 42.059 -0.103 0.000 1.273 56 L HN 0.590 nan 8.230 nan 0.000 0.405 57 L N 2.359 123.472 121.223 -0.183 0.000 2.399 57 L HA 0.497 4.833 4.340 -0.006 0.000 0.265 57 L C 0.586 177.369 176.870 -0.144 0.000 1.089 57 L CA -0.626 54.128 54.840 -0.144 0.000 0.802 57 L CB 1.582 43.538 42.059 -0.171 0.000 1.180 57 L HN 0.657 nan 8.230 nan 0.000 0.454 58 S N 0.557 116.202 115.700 -0.092 0.000 2.423 58 S HA 0.120 4.586 4.470 -0.006 0.000 0.302 58 S C 1.036 175.546 174.600 -0.150 0.000 1.143 58 S CA -0.660 57.479 58.200 -0.101 0.000 1.080 58 S CB 0.428 63.591 63.200 -0.061 0.000 1.081 58 S HN 0.432 nan 8.310 nan 0.000 0.522 59 V N 5.195 124.953 119.914 -0.261 0.000 2.407 59 V HA -0.135 3.981 4.120 -0.006 0.000 0.248 59 V C 2.668 178.641 176.094 -0.203 0.000 1.055 59 V CA 2.032 64.093 62.300 -0.400 0.000 1.049 59 V CB -0.686 30.648 31.823 -0.816 0.000 0.662 59 V HN 0.794 nan 8.190 nan 0.000 0.455 60 Q N 0.681 120.455 119.800 -0.043 0.000 2.124 60 Q HA -0.212 4.125 4.340 -0.006 0.000 0.202 60 Q C 1.939 177.918 176.000 -0.036 0.000 0.977 60 Q CA 2.342 58.150 55.803 0.008 0.000 0.850 60 Q CB -0.629 28.121 28.738 0.021 0.000 0.901 60 Q HN 0.781 nan 8.270 nan 0.000 0.429 61 N N -1.415 117.260 118.700 -0.041 0.000 2.104 61 N HA -0.153 4.583 4.740 -0.006 0.000 0.190 61 N C 1.415 176.916 175.510 -0.015 0.000 1.024 61 N CA 1.683 54.727 53.050 -0.009 0.000 0.853 61 N CB -0.038 38.472 38.487 0.039 0.000 1.008 61 N HN 0.131 nan 8.380 nan 0.000 0.424 62 V N 0.845 120.739 119.914 -0.033 0.000 2.343 62 V HA -0.198 3.919 4.120 -0.006 0.000 0.247 62 V C 2.208 178.263 176.094 -0.065 0.000 1.051 62 V CA 1.472 63.714 62.300 -0.097 0.000 1.036 62 V CB -0.510 31.238 31.823 -0.126 0.000 0.654 62 V HN 0.390 nan 8.190 nan 0.000 0.451 63 I N 0.262 120.810 120.570 -0.036 0.000 2.286 63 I HA -0.226 3.941 4.170 -0.006 0.000 0.248 63 I C 2.147 178.300 176.117 0.061 0.000 1.115 63 I CA 1.575 62.942 61.300 0.113 0.000 1.392 63 I CB -0.386 37.656 38.000 0.071 0.000 1.065 63 I HN 0.356 nan 8.210 nan 0.000 0.418 64 D N -0.133 120.259 120.400 -0.013 0.000 2.162 64 D HA -0.051 4.585 4.640 -0.006 0.000 0.205 64 D C 1.835 178.085 176.300 -0.084 0.000 0.964 64 D CA 1.153 55.134 54.000 -0.032 0.000 0.847 64 D CB -0.041 40.743 40.800 -0.027 0.000 0.988 64 D HN 0.365 nan 8.370 nan 0.000 0.480 65 c N -0.388 118.114 118.600 -0.163 0.000 3.392 65 c HA 0.372 4.938 4.570 -0.006 0.000 0.301 65 c C 2.264 175.980 174.090 -0.624 0.000 1.354 65 c CA -0.318 55.850 56.329 -0.268 0.000 1.732 65 c CB -0.024 42.392 42.510 -0.157 0.000 2.269 65 c HN 0.335 nan 8.230 nan 0.000 0.673 66 G N 1.014 109.319 108.800 -0.825 0.000 2.679 66 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.212 66 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.212 66 G C 0.736 175.340 174.900 -0.492 0.000 1.137 66 G CA 0.709 45.086 45.100 -1.206 0.000 0.787 66 G HN 0.800 nan 8.290 nan 0.000 0.534 67 N N -1.235 117.289 118.700 -0.292 0.000 2.721 67 N HA -0.258 4.478 4.740 -0.006 0.000 0.249 67 N C 0.964 176.376 175.510 -0.163 0.000 1.072 67 N CA 0.257 53.205 53.050 -0.170 0.000 0.710 67 N CB -0.821 37.599 38.487 -0.111 0.000 0.993 67 N HN 0.428 nan 8.380 nan 0.000 0.547 68 A N -0.281 122.419 122.820 -0.200 0.000 2.508 68 A HA 0.625 4.941 4.320 -0.006 0.000 0.250 68 A C 0.922 178.052 177.584 -0.756 0.000 1.208 68 A CA 1.050 52.922 52.037 -0.275 0.000 0.960 68 A CB 0.808 19.790 19.000 -0.030 0.000 1.099 68 A HN 0.931 nan 8.150 nan 0.000 0.542 69 G N -1.025 107.385 108.800 -0.650 0.000 2.340 69 G HA2 0.485 4.441 3.960 -0.006 0.000 0.282 69 G HA3 0.485 4.441 3.960 -0.006 0.000 0.282 69 G C -0.338 174.377 174.900 -0.308 0.000 1.312 69 G CA 0.358 44.944 45.100 -0.856 0.000 0.942 69 G HN 1.545 nan 8.290 nan 0.000 0.495 70 S N -2.844 112.794 115.700 -0.103 0.000 2.929 70 S HA 0.505 4.971 4.470 -0.006 0.000 0.311 70 S C 0.704 175.517 174.600 0.356 0.000 1.213 70 S CA 0.353 58.672 58.200 0.198 0.000 0.908 70 S CB 1.149 64.382 63.200 0.055 0.000 1.287 70 S HN 1.484 nan 8.310 nan 0.000 0.594 71 c N 1.024 119.757 118.600 0.221 0.000 2.539 71 c HA 0.310 4.876 4.570 -0.006 0.000 0.271 71 c C 0.989 175.186 174.090 0.178 0.000 1.412 71 c CA 0.467 56.907 56.329 0.184 0.000 1.729 71 c CB -1.956 40.608 42.510 0.089 0.000 1.739 71 c HN 0.793 nan 8.230 nan 0.000 0.570 72 E N 0.358 120.654 120.200 0.160 0.000 2.585 72 E HA 0.430 4.776 4.350 -0.006 0.000 0.206 72 E C 0.586 177.241 176.600 0.092 0.000 1.007 72 E CA 0.346 56.830 56.400 0.140 0.000 1.028 72 E CB 0.191 29.944 29.700 0.088 0.000 1.087 72 E HN 0.473 nan 8.360 nan 0.000 0.455 73 G N -1.150 107.718 108.800 0.115 0.000 2.617 73 G HA2 0.354 4.310 3.960 -0.006 0.000 0.686 73 G HA3 0.354 4.310 3.960 -0.006 0.000 0.686 73 G C -0.073 174.491 174.900 -0.559 0.000 1.214 73 G CA -0.668 44.405 45.100 -0.046 0.000 0.796 73 G HN 0.497 nan 8.290 nan 0.000 0.654 74 G N -0.007 108.170 108.800 -1.038 0.000 2.606 74 G HA2 0.726 4.683 3.960 -0.006 0.000 0.300 74 G HA3 0.726 4.683 3.960 -0.006 0.000 0.300 74 G C -1.466 172.970 174.900 -0.773 0.000 1.360 74 G CA -0.042 43.996 45.100 -1.769 0.000 0.783 74 G HN 1.080 nan 8.290 nan 0.000 0.484 75 N N 0.038 118.409 118.700 -0.547 0.000 2.346 75 N HA 0.191 4.927 4.740 -0.006 0.000 0.289 75 N C 0.184 175.762 175.510 0.112 0.000 1.027 75 N CA -0.339 52.651 53.050 -0.100 0.000 0.864 75 N CB 2.295 40.727 38.487 -0.091 0.000 1.370 75 N HN 0.554 nan 8.380 nan 0.000 0.481 76 D N 3.337 123.851 120.400 0.191 0.000 2.178 76 D HA -0.176 4.461 4.640 -0.006 0.000 0.202 76 D C 1.810 178.224 176.300 0.190 0.000 0.974 76 D CA 0.515 54.615 54.000 0.167 0.000 0.841 76 D CB 0.023 40.919 40.800 0.160 0.000 0.953 76 D HN 0.417 nan 8.370 nan 0.000 0.478 77 L N 1.058 122.434 121.223 0.255 0.000 2.083 77 L HA -0.085 4.252 4.340 -0.006 0.000 0.209 77 L C 2.160 179.165 176.870 0.225 0.000 1.083 77 L CA 1.433 56.464 54.840 0.318 0.000 0.752 77 L CB -0.660 41.532 42.059 0.223 0.000 0.899 77 L HN -0.096 nan 8.230 nan 0.000 0.433 78 S N -1.346 114.430 115.700 0.127 0.000 2.419 78 S HA -0.131 4.335 4.470 -0.006 0.000 0.233 78 S C 1.948 176.592 174.600 0.073 0.000 1.016 78 S CA 1.236 59.481 58.200 0.074 0.000 0.974 78 S CB -0.338 62.860 63.200 -0.002 0.000 0.786 78 S HN 0.347 nan 8.310 nan 0.000 0.492 79 V N 0.120 120.071 119.914 0.061 0.000 2.307 79 V HA -0.154 3.962 4.120 -0.006 0.000 0.245 79 V C 1.872 177.924 176.094 -0.070 0.000 1.045 79 V CA 1.392 63.696 62.300 0.006 0.000 1.024 79 V CB -0.832 30.905 31.823 -0.144 0.000 0.651 79 V HN 0.601 nan 8.190 nan 0.000 0.449 80 W N 0.369 121.607 121.300 -0.102 0.000 2.363 80 W HA -0.179 4.477 4.660 -0.006 0.000 0.296 80 W C 2.390 178.539 176.519 -0.616 0.000 1.212 80 W CA 1.284 58.451 57.345 -0.297 0.000 1.260 80 W CB -0.416 28.866 29.460 -0.298 0.000 1.131 80 W HN 0.287 nan 8.180 nan 0.000 0.530 81 D N -0.539 119.609 120.400 -0.420 0.000 2.097 81 D HA -0.293 4.343 4.640 -0.006 0.000 0.195 81 D C 1.905 178.187 176.300 -0.031 0.000 0.989 81 D CA 1.457 55.205 54.000 -0.420 0.000 0.827 81 D CB -0.664 40.104 40.800 -0.053 0.000 0.966 81 D HN 0.178 nan 8.370 nan 0.000 0.456 82 Y N 1.008 121.267 120.300 -0.068 0.000 2.165 82 Y HA -0.124 4.422 4.550 -0.006 0.000 0.286 82 Y C 2.137 178.062 175.900 0.042 0.000 1.155 82 Y CA 1.925 60.027 58.100 0.004 0.000 1.164 82 Y CB -0.786 37.674 38.460 0.000 0.000 0.978 82 Y HN 0.028 nan 8.280 nan 0.000 0.513 83 A N -0.952 121.830 122.820 -0.063 0.000 1.930 83 A HA -0.214 4.103 4.320 -0.006 0.000 0.217 83 A C 2.072 179.623 177.584 -0.055 0.000 1.175 83 A CA 1.843 53.813 52.037 -0.111 0.000 0.627 83 A CB -1.180 17.826 19.000 0.010 0.000 0.815 83 A HN 0.720 nan 8.150 nan 0.000 0.443 84 H N -0.305 118.701 119.070 -0.106 0.000 2.333 84 H HA -0.025 4.528 4.556 -0.006 0.000 0.302 84 H C 2.092 177.407 175.328 -0.020 0.000 1.075 84 H CA 2.149 58.170 56.048 -0.045 0.000 1.348 84 H CB -0.094 29.640 29.762 -0.046 0.000 1.393 84 H HN 0.545 nan 8.280 nan 0.000 0.509 85 Q N -1.942 117.810 119.800 -0.078 0.000 2.187 85 Q HA -0.052 4.284 4.340 -0.006 0.000 0.199 85 Q C 1.437 177.400 176.000 -0.061 0.000 0.957 85 Q CA 1.474 57.232 55.803 -0.075 0.000 0.857 85 Q CB 0.318 29.111 28.738 0.092 0.000 0.929 85 Q HN 0.632 nan 8.270 nan 0.000 0.453 86 H N -1.184 117.755 119.070 -0.218 0.000 2.348 86 H HA 0.331 4.883 4.556 -0.006 0.000 0.233 86 H C 0.178 175.301 175.328 -0.343 0.000 0.889 86 H CA 0.925 56.815 56.048 -0.264 0.000 1.034 86 H CB 1.332 30.936 29.762 -0.264 0.000 1.393 86 H HN 0.211 nan 8.280 nan 0.000 0.422 87 G N 0.253 108.792 108.800 -0.435 0.000 2.497 87 G HA2 -0.006 3.951 3.960 -0.006 0.000 0.686 87 G HA3 -0.006 3.951 3.960 -0.006 0.000 0.686 87 G C -1.296 173.415 174.900 -0.315 0.000 1.288 87 G CA -0.295 44.597 45.100 -0.346 0.000 0.899 87 G HN 0.334 nan 8.290 nan 0.000 0.608 88 I N 2.198 122.720 120.570 -0.080 0.000 2.498 88 I HA 0.459 4.625 4.170 -0.006 0.000 0.290 88 I C -1.993 174.238 176.117 0.189 0.000 1.032 88 I CA -2.166 59.169 61.300 0.059 0.000 1.073 88 I CB 2.892 40.923 38.000 0.051 0.000 1.251 88 I HN 0.429 nan 8.210 nan 0.000 0.426 89 P HA 0.172 nan 4.420 nan 0.000 0.279 89 P C -0.983 176.427 177.300 0.182 0.000 1.276 89 P CA -0.348 62.886 63.100 0.224 0.000 0.801 89 P CB 0.956 32.758 31.700 0.170 0.000 1.127 90 D N -0.850 119.657 120.400 0.179 0.000 2.382 90 D HA -0.062 4.575 4.640 -0.006 0.000 0.240 90 D C 1.435 177.737 176.300 0.004 0.000 1.146 90 D CA 0.153 54.218 54.000 0.108 0.000 0.897 90 D CB 0.541 41.406 40.800 0.110 0.000 1.197 90 D HN 0.327 nan 8.370 nan 0.000 0.432 91 E N 0.565 120.748 120.200 -0.029 0.000 2.130 91 E HA -0.220 4.126 4.350 -0.006 0.000 0.196 91 E C 1.544 178.113 176.600 -0.053 0.000 0.998 91 E CA 2.120 58.489 56.400 -0.052 0.000 0.806 91 E CB -0.384 29.284 29.700 -0.053 0.000 0.738 91 E HN 0.595 nan 8.360 nan 0.000 0.459 92 T N -2.641 111.888 114.554 -0.042 0.000 3.155 92 T HA -0.091 4.255 4.350 -0.006 0.000 0.264 92 T C 1.944 176.579 174.700 -0.109 0.000 1.160 92 T CA 0.838 62.906 62.100 -0.054 0.000 1.075 92 T CB -0.842 68.011 68.868 -0.025 0.000 0.921 92 T HN 0.218 nan 8.240 nan 0.000 0.533 93 c N 1.285 119.797 118.600 -0.146 0.000 2.485 93 c HA 0.339 4.906 4.570 -0.006 0.000 0.277 93 c C 0.982 174.895 174.090 -0.296 0.000 1.376 93 c CA -0.029 56.139 56.329 -0.267 0.000 1.759 93 c CB -0.940 41.367 42.510 -0.338 0.000 1.970 93 c HN 0.722 nan 8.230 nan 0.000 0.509 94 N N 1.080 119.662 118.700 -0.196 0.000 2.875 94 N HA 0.099 4.835 4.740 -0.006 0.000 0.253 94 N C -1.891 173.570 175.510 -0.082 0.000 1.296 94 N CA -0.061 52.886 53.050 -0.172 0.000 0.816 94 N CB 0.062 38.446 38.487 -0.173 0.000 1.504 94 N HN 0.143 nan 8.380 nan 0.000 0.582 95 N N 1.578 120.245 118.700 -0.055 0.000 2.454 95 N HA -0.033 4.704 4.740 -0.006 0.000 0.254 95 N C -0.247 175.288 175.510 0.042 0.000 1.228 95 N CA 0.169 53.220 53.050 0.002 0.000 0.900 95 N CB 0.296 38.788 38.487 0.009 0.000 1.089 95 N HN 0.438 nan 8.380 nan 0.000 0.449 96 Y N 1.313 121.577 120.300 -0.061 0.000 2.810 96 Y HA -0.120 4.427 4.550 -0.006 0.000 0.332 96 Y C 1.134 177.020 175.900 -0.024 0.000 1.243 96 Y CA 0.918 58.986 58.100 -0.055 0.000 1.537 96 Y CB 0.332 38.770 38.460 -0.037 0.000 1.265 96 Y HN 0.523 nan 8.280 nan 0.000 0.572 97 Q N 4.865 124.311 119.800 -0.590 0.000 2.164 97 Q HA 0.357 4.694 4.340 -0.006 0.000 0.226 97 Q C 0.652 176.261 176.000 -0.653 0.000 0.813 97 Q CA 0.277 55.794 55.803 -0.477 0.000 0.978 97 Q CB 0.731 29.337 28.738 -0.220 0.000 1.149 97 Q HN 0.903 nan 8.270 nan 0.000 0.489 98 A N 2.171 124.232 122.820 -1.265 0.000 2.791 98 A HA -0.269 4.047 4.320 -0.006 0.000 0.292 98 A C 0.052 177.476 177.584 -0.267 0.000 1.487 98 A CA 1.761 53.363 52.037 -0.726 0.000 0.760 98 A CB -2.010 16.718 19.000 -0.453 0.000 1.031 98 A HN 0.445 nan 8.150 nan 0.000 0.503 99 K N -1.263 119.019 120.400 -0.197 0.000 2.579 99 K HA 0.632 4.949 4.320 -0.006 0.000 0.284 99 K C -1.551 175.029 176.600 -0.032 0.000 0.990 99 K CA -1.058 55.182 56.287 -0.080 0.000 0.880 99 K CB 1.036 33.490 32.500 -0.075 0.000 1.488 99 K HN -0.011 nan 8.250 nan 0.000 0.425 100 D N 1.705 122.106 120.400 0.001 0.000 2.345 100 D HA 0.198 4.835 4.640 -0.006 0.000 0.247 100 D C -0.548 175.754 176.300 0.003 0.000 1.108 100 D CA 0.225 54.236 54.000 0.018 0.000 0.894 100 D CB 1.310 42.126 40.800 0.027 0.000 1.203 100 D HN 0.389 nan 8.370 nan 0.000 0.430 101 Q N 0.745 120.549 119.800 0.005 0.000 2.462 101 Q HA 0.290 4.626 4.340 -0.006 0.000 0.285 101 Q C -0.941 175.061 176.000 0.003 0.000 1.035 101 Q CA -0.999 54.806 55.803 0.004 0.000 0.799 101 Q CB 1.856 30.598 28.738 0.005 0.000 1.452 101 Q HN 0.229 nan 8.270 nan 0.000 0.404 102 E N 0.130 120.334 120.200 0.006 0.000 2.374 102 E HA 0.156 4.502 4.350 -0.006 0.000 0.260 102 E C -0.575 176.028 176.600 0.005 0.000 1.101 102 E CA -0.510 55.892 56.400 0.003 0.000 0.907 102 E CB 0.618 30.322 29.700 0.007 0.000 1.014 102 E HN 0.502 nan 8.360 nan 0.000 0.427 103 c N 3.578 122.175 118.600 -0.004 0.000 2.484 103 c HA 0.260 4.827 4.570 -0.006 0.000 0.494 103 c C -0.624 173.476 174.090 0.018 0.000 1.052 103 c CA -0.670 55.657 56.329 -0.004 0.000 1.307 103 c CB -2.554 39.938 42.510 -0.030 0.000 1.464 103 c HN 0.669 nan 8.230 nan 0.000 0.564 104 D N 2.021 122.444 120.400 0.038 0.000 2.437 104 D HA 0.257 4.894 4.640 -0.006 0.000 0.259 104 D C 1.014 177.360 176.300 0.076 0.000 1.118 104 D CA -0.665 53.370 54.000 0.059 0.000 1.017 104 D CB 0.709 41.551 40.800 0.070 0.000 1.120 104 D HN 0.017 nan 8.370 nan 0.000 0.541 105 K N -0.231 120.226 120.400 0.094 0.000 2.074 105 K HA -0.147 4.169 4.320 -0.006 0.000 0.209 105 K C 1.782 178.439 176.600 0.095 0.000 1.048 105 K CA 1.021 57.371 56.287 0.105 0.000 0.926 105 K CB -0.684 31.887 32.500 0.118 0.000 0.713 105 K HN 0.526 nan 8.250 nan 0.000 0.444 106 F N 2.782 122.726 119.950 -0.011 0.000 2.134 106 F HA -0.162 4.362 4.527 -0.006 0.000 0.299 106 F C 1.687 177.446 175.800 -0.067 0.000 1.097 106 F CA 1.387 59.360 58.000 -0.046 0.000 1.264 106 F CB -0.241 38.732 39.000 -0.046 0.000 1.001 106 F HN 0.064 nan 8.300 nan 0.000 0.479 107 N N 0.301 119.002 118.700 0.002 0.000 2.381 107 N HA -0.125 4.612 4.740 -0.006 0.000 0.182 107 N C 1.686 177.105 175.510 -0.150 0.000 1.025 107 N CA 0.930 53.926 53.050 -0.090 0.000 0.888 107 N CB -0.347 38.154 38.487 0.024 0.000 0.965 107 N HN 0.535 nan 8.380 nan 0.000 0.438 108 Q N -0.995 118.735 119.800 -0.117 0.000 2.049 108 Q HA 0.065 4.401 4.340 -0.006 0.000 0.198 108 Q C 0.008 175.809 176.000 -0.331 0.000 0.971 108 Q CA 0.677 56.424 55.803 -0.093 0.000 0.833 108 Q CB 0.397 29.168 28.738 0.054 0.000 0.896 108 Q HN 0.237 nan 8.270 nan 0.000 0.434 109 c N -0.661 117.660 118.600 -0.464 0.000 3.094 109 c HA 0.673 5.240 4.570 -0.006 0.000 0.414 109 c C -0.581 173.171 174.090 -0.563 0.000 0.993 109 c CA -0.309 55.615 56.329 -0.674 0.000 1.217 109 c CB 0.866 42.581 42.510 -1.326 0.000 1.603 109 c HN 0.521 nan 8.230 nan 0.000 0.564 110 G N 2.530 110.916 108.800 -0.691 0.000 2.606 110 G HA2 0.837 4.793 3.960 -0.006 0.000 0.300 110 G HA3 0.837 4.793 3.960 -0.006 0.000 0.300 110 G C -1.151 173.414 174.900 -0.558 0.000 1.360 110 G CA 0.262 44.926 45.100 -0.728 0.000 0.783 110 G HN 1.047 nan 8.290 nan 0.000 0.484 111 T N -1.993 112.388 114.554 -0.288 0.000 2.827 111 T HA 0.473 4.819 4.350 -0.006 0.000 0.328 111 T C -1.712 172.987 174.700 -0.001 0.000 1.598 111 T CA -0.281 61.749 62.100 -0.117 0.000 1.043 111 T CB 1.007 69.785 68.868 -0.149 0.000 1.447 111 T HN 1.009 nan 8.240 nan 0.000 0.491 112 c N 3.577 122.217 118.600 0.067 0.000 2.321 112 c HA 0.448 5.014 4.570 -0.006 0.000 0.323 112 c C 1.535 175.675 174.090 0.084 0.000 1.191 112 c CA -0.802 55.571 56.329 0.074 0.000 1.455 112 c CB -0.736 41.811 42.510 0.062 0.000 2.083 112 c HN 1.017 nan 8.230 nan 0.000 0.442 113 N N 0.729 119.500 118.700 0.119 0.000 2.457 113 N HA -0.003 4.734 4.740 -0.006 0.000 0.180 113 N C 0.047 175.620 175.510 0.105 0.000 1.050 113 N CA 0.713 53.834 53.050 0.118 0.000 0.906 113 N CB 0.385 38.963 38.487 0.151 0.000 0.968 113 N HN 0.706 nan 8.380 nan 0.000 0.445 114 E N -0.848 119.416 120.200 0.107 0.000 2.446 114 E HA 0.248 4.594 4.350 -0.006 0.000 0.276 114 E C -1.396 175.291 176.600 0.145 0.000 0.969 114 E CA -0.866 55.607 56.400 0.122 0.000 0.800 114 E CB 1.021 30.785 29.700 0.108 0.000 1.341 114 E HN -0.045 nan 8.360 nan 0.000 0.460 115 F N 3.134 123.095 119.950 0.018 0.000 2.571 115 F HA 0.065 4.588 4.527 -0.006 0.000 0.390 115 F C 0.331 176.132 175.800 0.002 0.000 1.043 115 F CA 0.118 58.124 58.000 0.009 0.000 1.164 115 F CB 0.047 39.051 39.000 0.007 0.000 1.049 115 F HN 0.308 nan 8.300 nan 0.000 0.552 116 K N 3.423 123.553 120.400 -0.451 0.000 3.129 116 K HA -0.287 4.029 4.320 -0.006 0.000 0.273 116 K C -0.378 176.114 176.600 -0.181 0.000 1.123 116 K CA 1.138 57.180 56.287 -0.408 0.000 0.800 116 K CB -1.623 30.539 32.500 -0.563 0.000 1.238 116 K HN 0.894 nan 8.250 nan 0.000 0.492 117 E N 0.321 120.467 120.200 -0.089 0.000 2.731 117 E HA 0.269 4.616 4.350 -0.006 0.000 0.248 117 E C -0.874 175.740 176.600 0.023 0.000 1.084 117 E CA -0.539 55.851 56.400 -0.017 0.000 0.776 117 E CB 0.529 30.251 29.700 0.036 0.000 1.404 117 E HN 0.283 nan 8.360 nan 0.000 0.395 118 c N 2.463 121.041 118.600 -0.037 0.000 2.454 118 c HA 0.764 5.330 4.570 -0.006 0.000 0.336 118 c C -0.633 173.504 174.090 0.078 0.000 1.189 118 c CA -0.697 55.612 56.329 -0.033 0.000 1.877 118 c CB 0.421 42.733 42.510 -0.331 0.000 2.348 118 c HN 0.906 nan 8.230 nan 0.000 0.508 119 H N -0.899 118.277 119.070 0.177 0.000 3.046 119 H HA 0.725 5.278 4.556 -0.006 0.000 0.363 119 H C -0.661 174.859 175.328 0.320 0.000 1.203 119 H CA -0.412 55.749 56.048 0.187 0.000 1.169 119 H CB 0.618 30.442 29.762 0.102 0.000 1.851 119 H HN 0.865 nan 8.280 nan 0.000 0.546 120 A N 2.505 125.527 122.820 0.337 0.000 2.351 120 A HA 0.490 4.806 4.320 -0.006 0.000 0.257 120 A C -0.174 177.521 177.584 0.185 0.000 1.087 120 A CA -0.607 51.549 52.037 0.198 0.000 0.798 120 A CB -0.018 19.096 19.000 0.190 0.000 1.033 120 A HN 0.656 nan 8.150 nan 0.000 0.488 121 I N 1.900 122.506 120.570 0.060 0.000 2.321 121 I HA 0.369 4.536 4.170 -0.006 0.000 0.291 121 I C 1.744 178.008 176.117 0.246 0.000 0.998 121 I CA -0.435 60.948 61.300 0.139 0.000 1.227 121 I CB 1.454 39.475 38.000 0.035 0.000 1.368 121 I HN 0.974 nan 8.210 nan 0.000 0.466 122 R N 5.056 125.687 120.500 0.219 0.000 2.062 122 R HA 0.055 4.391 4.340 -0.006 0.000 0.229 122 R C 0.693 177.071 176.300 0.130 0.000 1.128 122 R CA 1.204 57.411 56.100 0.179 0.000 0.960 122 R CB -0.685 29.674 30.300 0.097 0.000 0.855 122 R HN 0.639 nan 8.270 nan 0.000 0.432 123 N N 0.341 119.103 118.700 0.104 0.000 2.417 123 N HA 0.451 5.188 4.740 -0.006 0.000 0.274 123 N C -1.455 174.091 175.510 0.060 0.000 0.987 123 N CA -0.320 52.705 53.050 -0.042 0.000 0.912 123 N CB 1.470 39.929 38.487 -0.048 0.000 1.177 123 N HN 0.609 nan 8.380 nan 0.000 0.490 124 Y N -2.258 118.001 120.300 -0.068 0.000 2.624 124 Y HA 0.412 4.958 4.550 -0.006 0.000 0.334 124 Y C -0.293 175.522 175.900 -0.141 0.000 1.155 124 Y CA -1.206 56.843 58.100 -0.084 0.000 1.046 124 Y CB 0.367 38.791 38.460 -0.061 0.000 1.316 124 Y HN 0.090 nan 8.280 nan 0.000 0.457 125 T N 3.361 117.891 114.554 -0.040 0.000 2.916 125 T HA 0.364 4.711 4.350 -0.006 0.000 0.303 125 T C -0.472 174.095 174.700 -0.223 0.000 1.025 125 T CA 0.158 62.101 62.100 -0.262 0.000 1.142 125 T CB -0.028 68.609 68.868 -0.385 0.000 0.947 125 T HN 0.520 nan 8.240 nan 0.000 0.544 126 L N 3.812 124.806 121.223 -0.382 0.000 2.388 126 L HA 0.367 4.704 4.340 -0.006 0.000 0.267 126 L C -0.770 175.922 176.870 -0.297 0.000 0.995 126 L CA -0.844 53.835 54.840 -0.269 0.000 0.864 126 L CB 1.011 42.855 42.059 -0.359 0.000 1.216 126 L HN 0.731 nan 8.230 nan 0.000 0.430 127 W N 4.319 125.556 121.300 -0.104 0.000 2.303 127 W HA 0.315 4.971 4.660 -0.006 0.000 0.318 127 W C 0.584 177.040 176.519 -0.105 0.000 1.362 127 W CA -0.345 56.946 57.345 -0.090 0.000 1.234 127 W CB 0.403 29.823 29.460 -0.066 0.000 1.248 127 W HN 0.302 nan 8.180 nan 0.000 0.546 128 R N 2.007 122.575 120.500 0.114 0.000 2.856 128 R HA 0.740 5.076 4.340 -0.006 0.000 0.258 128 R C -0.496 175.883 176.300 0.132 0.000 1.066 128 R CA -1.191 54.936 56.100 0.045 0.000 1.045 128 R CB 0.912 31.181 30.300 -0.051 0.000 1.178 128 R HN 0.397 nan 8.270 nan 0.000 0.499 129 V N -2.674 117.330 119.914 0.149 0.000 2.962 129 V HA 0.767 4.884 4.120 -0.006 0.000 0.313 129 V C 0.406 176.678 176.094 0.297 0.000 1.099 129 V CA -0.550 61.882 62.300 0.220 0.000 0.971 129 V CB 1.771 33.765 31.823 0.285 0.000 1.028 129 V HN 0.807 nan 8.190 nan 0.000 0.430 130 G N 1.409 110.359 108.800 0.250 0.000 2.672 130 G HA2 0.209 4.165 3.960 -0.006 0.000 0.200 130 G HA3 0.209 4.165 3.960 -0.006 0.000 0.200 130 G C -0.220 174.816 174.900 0.227 0.000 1.819 130 G CA 0.131 45.396 45.100 0.275 0.000 0.902 130 G HN 0.760 nan 8.290 nan 0.000 0.512 131 D N 0.002 120.468 120.400 0.111 0.000 2.362 131 D HA 0.506 5.142 4.640 -0.006 0.000 0.242 131 D C -0.585 175.726 176.300 0.019 0.000 1.132 131 D CA 0.445 54.454 54.000 0.016 0.000 0.907 131 D CB 0.982 41.802 40.800 0.034 0.000 1.195 131 D HN 0.380 nan 8.370 nan 0.000 0.429 132 Y N -1.464 118.625 120.300 -0.352 0.000 2.624 132 Y HA 0.701 5.247 4.550 -0.006 0.000 0.334 132 Y C -0.302 175.050 175.900 -0.914 0.000 1.155 132 Y CA -0.990 56.648 58.100 -0.770 0.000 1.046 132 Y CB 1.087 39.250 38.460 -0.494 0.000 1.316 132 Y HN 0.526 nan 8.280 nan 0.000 0.457 133 G N 0.422 108.315 108.800 -1.511 0.000 2.348 133 G HA2 0.531 4.487 3.960 -0.006 0.000 0.296 133 G HA3 0.531 4.487 3.960 -0.006 0.000 0.296 133 G C -1.832 172.662 174.900 -0.676 0.000 1.258 133 G CA -0.699 43.836 45.100 -0.941 0.000 0.868 133 G HN 0.795 nan 8.290 nan 0.000 0.488 134 S N -0.922 114.636 115.700 -0.237 0.000 2.600 134 S HA 0.889 5.355 4.470 -0.006 0.000 0.300 134 S C -0.883 173.749 174.600 0.053 0.000 1.087 134 S CA -0.441 57.696 58.200 -0.105 0.000 0.965 134 S CB 1.718 64.815 63.200 -0.173 0.000 1.089 134 S HN 1.579 nan 8.310 nan 0.000 0.496 135 L N -0.980 120.252 121.223 0.015 0.000 2.671 135 L HA 0.986 5.322 4.340 -0.006 0.000 0.259 135 L C -0.844 176.014 176.870 -0.021 0.000 1.021 135 L CA -0.624 54.227 54.840 0.018 0.000 0.871 135 L CB 1.527 43.606 42.059 0.035 0.000 1.472 135 L HN 0.738 nan 8.230 nan 0.000 0.410 136 S N -1.024 114.670 115.700 -0.011 0.000 2.570 136 S HA 0.986 5.452 4.470 -0.006 0.000 0.270 136 S C -0.143 174.462 174.600 0.008 0.000 1.149 136 S CA -0.276 57.922 58.200 -0.002 0.000 0.837 136 S CB 1.137 64.349 63.200 0.019 0.000 1.124 136 S HN 2.690 nan 8.310 nan 0.000 0.465 137 G N 1.085 109.900 108.800 0.024 0.000 2.788 137 G HA2 -0.082 3.875 3.960 -0.006 0.000 0.686 137 G HA3 -0.082 3.875 3.960 -0.006 0.000 0.686 137 G C 0.074 175.021 174.900 0.080 0.000 1.147 137 G CA -0.031 45.100 45.100 0.052 0.000 0.755 137 G HN 1.056 nan 8.290 nan 0.000 0.634 138 R N 0.507 121.102 120.500 0.159 0.000 2.094 138 R HA -0.152 4.184 4.340 -0.006 0.000 0.239 138 R C 2.235 178.606 176.300 0.118 0.000 1.137 138 R CA 2.151 58.419 56.100 0.280 0.000 0.943 138 R CB -0.266 30.153 30.300 0.198 0.000 0.850 138 R HN 0.624 nan 8.270 nan 0.000 0.433 139 E N 0.783 120.991 120.200 0.014 0.000 2.058 139 E HA -0.198 4.148 4.350 -0.006 0.000 0.194 139 E C 1.738 178.313 176.600 -0.041 0.000 0.997 139 E CA 1.412 57.782 56.400 -0.049 0.000 0.801 139 E CB 0.025 29.697 29.700 -0.047 0.000 0.746 139 E HN 0.250 nan 8.360 nan 0.000 0.450 140 K N -0.012 120.375 120.400 -0.022 0.000 2.097 140 K HA -0.093 4.223 4.320 -0.006 0.000 0.206 140 K C 2.351 178.930 176.600 -0.034 0.000 1.049 140 K CA 1.070 57.334 56.287 -0.038 0.000 0.933 140 K CB -0.375 32.104 32.500 -0.035 0.000 0.717 140 K HN 0.266 nan 8.250 nan 0.000 0.442 141 M N 0.130 119.725 119.600 -0.009 0.000 2.067 141 M HA -0.129 4.347 4.480 -0.006 0.000 0.260 141 M C 2.395 178.746 176.300 0.085 0.000 1.069 141 M CA 1.679 56.974 55.300 -0.007 0.000 1.117 141 M CB -0.338 32.182 32.600 -0.133 0.000 1.334 141 M HN 0.073 nan 8.290 nan 0.000 0.407 142 M N -0.254 119.366 119.600 0.033 0.000 2.117 142 M HA -0.170 4.306 4.480 -0.006 0.000 0.262 142 M C 2.492 178.847 176.300 0.092 0.000 1.065 142 M CA 1.772 56.989 55.300 -0.139 0.000 1.114 142 M CB -0.725 31.467 32.600 -0.680 0.000 1.361 142 M HN 0.388 nan 8.290 nan 0.000 0.408 143 A N 0.145 122.975 122.820 0.016 0.000 1.908 143 A HA -0.221 4.095 4.320 -0.006 0.000 0.218 143 A C 1.974 179.600 177.584 0.069 0.000 1.181 143 A CA 2.215 54.279 52.037 0.045 0.000 0.627 143 A CB -0.668 18.318 19.000 -0.024 0.000 0.818 143 A HN 0.469 nan 8.150 nan 0.000 0.445 144 E N 0.167 120.373 120.200 0.010 0.000 2.046 144 E HA -0.089 4.257 4.350 -0.006 0.000 0.190 144 E C 1.735 178.391 176.600 0.094 0.000 0.982 144 E CA 1.318 57.680 56.400 -0.064 0.000 0.800 144 E CB -0.376 29.204 29.700 -0.199 0.000 0.756 144 E HN 0.621 nan 8.360 nan 0.000 0.449 145 I N -0.075 120.656 120.570 0.268 0.000 2.179 145 I HA -0.260 3.906 4.170 -0.006 0.000 0.242 145 I C 2.161 178.683 176.117 0.675 0.000 1.088 145 I CA 1.365 62.970 61.300 0.508 0.000 1.357 145 I CB -0.429 37.999 38.000 0.713 0.000 1.051 145 I HN 0.210 nan 8.210 nan 0.000 0.409 146 Y N 1.707 122.204 120.300 0.328 0.000 2.128 146 Y HA -0.292 4.255 4.550 -0.004 0.000 0.284 146 Y C 2.467 178.405 175.900 0.062 0.000 1.154 146 Y CA 1.573 59.617 58.100 -0.094 0.000 1.149 146 Y CB -0.452 37.867 38.460 -0.235 0.000 0.976 146 Y HN 0.119 nan 8.280 nan 0.000 0.505 147 A N -0.289 122.546 122.820 0.026 0.000 1.930 147 A HA -0.067 4.249 4.320 -0.006 0.000 0.215 147 A C 1.675 179.249 177.584 -0.016 0.000 1.176 147 A CA 1.579 53.565 52.037 -0.084 0.000 0.632 147 A CB -0.280 18.693 19.000 -0.045 0.000 0.819 147 A HN 0.593 nan 8.150 nan 0.000 0.445 148 N N -1.076 117.633 118.700 0.015 0.000 2.160 148 N HA 0.326 5.062 4.740 -0.006 0.000 0.226 148 N C 0.493 175.895 175.510 -0.180 0.000 1.256 148 N CA 0.848 53.851 53.050 -0.079 0.000 0.890 148 N CB 1.396 39.816 38.487 -0.111 0.000 1.116 148 N HN 0.597 nan 8.380 nan 0.000 0.517 149 G N 1.757 110.461 108.800 -0.160 0.000 2.592 149 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.684 149 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.684 149 G C -3.133 171.691 174.900 -0.127 0.000 1.291 149 G CA -1.149 43.594 45.100 -0.595 0.000 0.891 149 G HN -0.098 nan 8.290 nan 0.000 0.544 150 P HA 0.348 nan 4.420 nan 0.000 0.266 150 P C 0.483 177.877 177.300 0.155 0.000 1.186 150 P CA 0.362 63.548 63.100 0.144 0.000 0.767 150 P CB 0.309 32.090 31.700 0.135 0.000 0.820 151 I N -1.774 118.905 120.570 0.182 0.000 3.237 151 I HA 0.712 4.879 4.170 -0.006 0.000 0.308 151 I C -0.433 175.794 176.117 0.184 0.000 1.093 151 I CA -1.075 60.342 61.300 0.195 0.000 1.001 151 I CB 2.220 40.301 38.000 0.134 0.000 1.245 151 I HN 0.126 nan 8.210 nan 0.000 0.485 152 S N 1.249 117.089 115.700 0.234 0.000 2.478 152 S HA 0.699 5.165 4.470 -0.006 0.000 0.312 152 S C -0.946 173.717 174.600 0.105 0.000 1.094 152 S CA -0.357 57.941 58.200 0.164 0.000 1.081 152 S CB 0.574 63.931 63.200 0.262 0.000 1.007 152 S HN 0.705 nan 8.310 nan 0.000 0.475 153 c N 3.453 122.071 118.600 0.030 0.000 2.712 153 c HA 0.829 5.395 4.570 -0.006 0.000 0.308 153 c C 1.077 175.183 174.090 0.027 0.000 1.201 153 c CA -0.937 55.407 56.329 0.025 0.000 1.554 153 c CB 0.951 43.419 42.510 -0.070 0.000 2.117 153 c HN 1.029 nan 8.230 nan 0.000 0.480 154 G N 0.781 109.640 108.800 0.098 0.000 2.572 154 G HA2 0.625 4.582 3.960 -0.006 0.000 0.261 154 G HA3 0.625 4.582 3.960 -0.006 0.000 0.261 154 G C -0.951 173.935 174.900 -0.022 0.000 1.197 154 G CA -0.043 45.068 45.100 0.018 0.000 0.870 154 G HN 0.886 nan 8.290 nan 0.000 0.548 155 I N -0.391 120.154 120.570 -0.042 0.000 2.947 155 I HA 0.386 4.552 4.170 -0.006 0.000 0.301 155 I C -1.008 175.073 176.117 -0.060 0.000 1.453 155 I CA -1.109 60.167 61.300 -0.040 0.000 0.984 155 I CB 2.193 40.168 38.000 -0.042 0.000 1.333 155 I HN 0.543 nan 8.210 nan 0.000 0.475 156 M N 6.077 125.641 119.600 -0.061 0.000 2.111 156 M HA 0.565 5.042 4.480 -0.006 0.000 0.351 156 M C -0.417 175.859 176.300 -0.039 0.000 1.214 156 M CA -0.382 54.871 55.300 -0.077 0.000 1.120 156 M CB 0.703 33.281 32.600 -0.036 0.000 1.443 156 M HN 0.687 nan 8.290 nan 0.000 0.429 157 A N 3.762 126.551 122.820 -0.052 0.000 2.425 157 A HA 0.572 4.888 4.320 -0.006 0.000 0.249 157 A C 0.230 177.854 177.584 0.067 0.000 1.084 157 A CA 0.042 52.054 52.037 -0.041 0.000 0.781 157 A CB 0.151 19.108 19.000 -0.072 0.000 1.019 157 A HN 0.837 nan 8.150 nan 0.000 0.490 158 T N -1.179 113.442 114.554 0.112 0.000 2.838 158 T HA 0.493 4.840 4.350 -0.006 0.000 0.292 158 T C 0.453 175.252 174.700 0.165 0.000 1.113 158 T CA -0.595 61.590 62.100 0.141 0.000 1.008 158 T CB 1.114 70.080 68.868 0.163 0.000 1.259 158 T HN 0.464 nan 8.240 nan 0.000 0.520 159 E N 0.247 120.532 120.200 0.141 0.000 2.118 159 E HA -0.134 4.212 4.350 -0.006 0.000 0.195 159 E C 2.040 178.757 176.600 0.194 0.000 0.992 159 E CA 1.005 57.485 56.400 0.132 0.000 0.804 159 E CB -0.196 29.563 29.700 0.098 0.000 0.741 159 E HN 0.647 nan 8.360 nan 0.000 0.458 160 R N 0.389 121.031 120.500 0.236 0.000 2.075 160 R HA -0.121 4.216 4.340 -0.006 0.000 0.232 160 R C 2.432 178.995 176.300 0.439 0.000 1.126 160 R CA 0.847 57.141 56.100 0.323 0.000 0.963 160 R CB -0.245 30.261 30.300 0.343 0.000 0.858 160 R HN 0.092 nan 8.270 nan 0.000 0.435 161 L N 0.543 121.986 121.223 0.367 0.000 2.093 161 L HA -0.016 4.321 4.340 -0.006 0.000 0.208 161 L C 2.182 179.423 176.870 0.619 0.000 1.085 161 L CA 1.999 56.996 54.840 0.262 0.000 0.755 161 L CB -0.560 41.525 42.059 0.042 0.000 0.904 161 L HN 0.224 nan 8.230 nan 0.000 0.435 162 A N -0.496 122.613 122.820 0.482 0.000 1.978 162 A HA -0.186 4.130 4.320 -0.006 0.000 0.220 162 A C 1.813 179.705 177.584 0.514 0.000 1.170 162 A CA 1.863 54.155 52.037 0.425 0.000 0.636 162 A CB -0.637 18.417 19.000 0.089 0.000 0.810 162 A HN 0.615 nan 8.150 nan 0.000 0.448 163 N N -1.574 117.360 118.700 0.391 0.000 2.336 163 N HA 0.057 4.794 4.740 -0.006 0.000 0.189 163 N C -0.107 175.550 175.510 0.245 0.000 1.113 163 N CA -0.158 53.058 53.050 0.277 0.000 0.858 163 N CB -0.239 38.361 38.487 0.187 0.000 0.970 163 N HN 0.590 nan 8.380 nan 0.000 0.471 164 Y N 2.298 122.706 120.300 0.180 0.000 2.717 164 Y HA -0.036 4.510 4.550 -0.006 0.000 0.330 164 Y C 1.366 177.064 175.900 -0.338 0.000 1.217 164 Y CA 0.475 58.553 58.100 -0.038 0.000 1.506 164 Y CB 0.589 38.996 38.460 -0.089 0.000 1.268 164 Y HN 0.020 nan 8.280 nan 0.000 0.561 165 T N 1.741 115.824 114.554 -0.784 0.000 3.058 165 T HA 0.596 4.942 4.350 -0.006 0.000 0.278 165 T C 0.280 174.476 174.700 -0.840 0.000 0.974 165 T CA 0.098 61.766 62.100 -0.720 0.000 0.893 165 T CB -0.230 68.443 68.868 -0.324 0.000 1.138 165 T HN 1.234 nan 8.240 nan 0.000 0.529 166 G N -0.983 107.037 108.800 -1.300 0.000 2.352 166 G HA2 0.554 4.511 3.960 -0.006 0.000 0.305 166 G HA3 0.554 4.511 3.960 -0.006 0.000 0.305 166 G C -0.172 174.577 174.900 -0.251 0.000 1.537 166 G CA -0.009 44.662 45.100 -0.715 0.000 0.959 166 G HN 1.574 nan 8.290 nan 0.000 0.668 167 G N -1.171 107.621 108.800 -0.015 0.000 2.592 167 G HA2 0.262 4.219 3.960 -0.006 0.000 0.684 167 G HA3 0.262 4.219 3.960 -0.006 0.000 0.684 167 G C -0.363 174.640 174.900 0.172 0.000 1.291 167 G CA -0.316 44.830 45.100 0.076 0.000 0.891 167 G HN 1.420 nan 8.290 nan 0.000 0.544 168 I N 1.314 121.921 120.570 0.061 0.000 2.308 168 I HA 0.228 4.395 4.170 -0.006 0.000 0.293 168 I C 0.465 176.627 176.117 0.075 0.000 1.078 168 I CA -0.430 60.882 61.300 0.020 0.000 1.292 168 I CB 0.545 38.519 38.000 -0.044 0.000 1.423 168 I HN 0.500 nan 8.210 nan 0.000 0.493 169 Y N 6.420 126.709 120.300 -0.018 0.000 2.497 169 Y HA 0.412 4.958 4.550 -0.006 0.000 0.334 169 Y C 0.269 176.145 175.900 -0.040 0.000 1.199 169 Y CA -0.121 57.958 58.100 -0.036 0.000 1.425 169 Y CB 0.769 39.105 38.460 -0.205 0.000 1.291 169 Y HN 0.629 nan 8.280 nan 0.000 0.562 170 A N 5.619 128.161 122.820 -0.463 0.000 2.500 170 A HA 0.479 4.796 4.320 -0.006 0.000 0.291 170 A C -1.422 176.047 177.584 -0.193 0.000 1.048 170 A CA -0.692 51.237 52.037 -0.180 0.000 0.791 170 A CB 1.077 19.958 19.000 -0.199 0.000 1.309 170 A HN 0.725 nan 8.150 nan 0.000 0.397 171 E N 2.305 122.531 120.200 0.043 0.000 2.294 171 E HA 0.396 4.742 4.350 -0.006 0.000 0.272 171 E C -1.776 174.860 176.600 0.060 0.000 0.896 171 E CA -0.577 55.858 56.400 0.058 0.000 0.802 171 E CB 1.173 30.901 29.700 0.046 0.000 1.267 171 E HN 0.712 nan 8.360 nan 0.000 0.406 172 Y N 4.179 124.382 120.300 -0.163 0.000 2.544 172 Y HA 0.120 4.667 4.550 -0.006 0.000 0.330 172 Y C -0.689 175.109 175.900 -0.169 0.000 1.136 172 Y CA 0.694 58.537 58.100 -0.429 0.000 1.417 172 Y CB 0.604 38.787 38.460 -0.462 0.000 1.229 172 Y HN 0.452 nan 8.280 nan 0.000 0.532 173 Q N 5.418 124.703 119.800 -0.857 0.000 2.289 173 Q HA 0.094 4.431 4.340 -0.006 0.000 0.270 173 Q C -0.807 174.761 176.000 -0.719 0.000 1.038 173 Q CA -0.508 54.958 55.803 -0.561 0.000 0.812 173 Q CB 1.902 30.515 28.738 -0.208 0.000 1.300 173 Q HN 0.816 nan 8.270 nan 0.000 0.427 174 D N 1.099 121.206 120.400 -0.488 0.000 2.325 174 D HA 0.029 4.665 4.640 -0.006 0.000 0.225 174 D C -0.193 176.034 176.300 -0.123 0.000 1.096 174 D CA 0.354 54.180 54.000 -0.290 0.000 0.844 174 D CB 0.895 41.631 40.800 -0.106 0.000 0.925 174 D HN 0.396 nan 8.370 nan 0.000 0.513 175 T N -1.976 112.517 114.554 -0.102 0.000 2.940 175 T HA 0.376 4.722 4.350 -0.006 0.000 0.288 175 T C 0.272 174.976 174.700 0.007 0.000 1.045 175 T CA -0.282 61.808 62.100 -0.016 0.000 1.018 175 T CB 1.945 70.831 68.868 0.030 0.000 1.151 175 T HN -0.233 nan 8.240 nan 0.000 0.529 176 T N 2.198 116.783 114.554 0.053 0.000 3.393 176 T HA 0.205 4.552 4.350 -0.006 0.000 0.298 176 T C -1.128 173.626 174.700 0.091 0.000 1.004 176 T CA -0.309 61.823 62.100 0.053 0.000 0.956 176 T CB -0.575 68.317 68.868 0.040 0.000 1.182 176 T HN 0.547 nan 8.240 nan 0.000 0.497 177 Y N 3.333 123.624 120.300 -0.014 0.000 2.480 177 Y HA 0.418 4.964 4.550 -0.006 0.000 0.341 177 Y C -0.343 175.553 175.900 -0.008 0.000 1.031 177 Y CA -1.650 56.442 58.100 -0.013 0.000 1.295 177 Y CB 0.091 38.547 38.460 -0.006 0.000 1.162 177 Y HN 0.078 nan 8.280 nan 0.000 0.523 178 I N 7.646 127.989 120.570 -0.379 0.000 2.312 178 I HA 0.105 4.271 4.170 -0.006 0.000 0.291 178 I C 0.094 175.816 176.117 -0.659 0.000 1.031 178 I CA -0.268 60.772 61.300 -0.433 0.000 1.293 178 I CB 0.856 38.699 38.000 -0.260 0.000 1.403 178 I HN 0.785 nan 8.210 nan 0.000 0.484 179 N N 4.624 122.989 118.700 -0.560 0.000 2.184 179 N HA 0.095 4.832 4.740 -0.006 0.000 0.234 179 N C -0.212 175.288 175.510 -0.015 0.000 1.282 179 N CA -0.312 52.530 53.050 -0.347 0.000 0.877 179 N CB 0.197 38.455 38.487 -0.382 0.000 1.184 179 N HN 0.668 nan 8.380 nan 0.000 0.510 180 H N -1.303 117.677 119.070 -0.149 0.000 2.990 180 H HA 0.739 5.291 4.556 -0.006 0.000 0.336 180 H C -1.864 173.396 175.328 -0.113 0.000 1.306 180 H CA -0.662 55.329 56.048 -0.095 0.000 1.118 180 H CB 1.990 31.679 29.762 -0.122 0.000 1.856 180 H HN -0.144 nan 8.280 nan 0.000 0.538 181 V N 2.891 122.492 119.914 -0.522 0.000 2.888 181 V HA 0.627 4.743 4.120 -0.006 0.000 0.309 181 V C -0.599 175.268 176.094 -0.378 0.000 1.114 181 V CA -0.421 61.704 62.300 -0.291 0.000 0.940 181 V CB 1.430 33.152 31.823 -0.168 0.000 1.021 181 V HN 0.769 nan 8.190 nan 0.000 0.426 182 V N 0.366 120.152 119.914 -0.212 0.000 3.156 182 V HA 0.908 5.024 4.120 -0.006 0.000 0.310 182 V C -0.447 175.543 176.094 -0.173 0.000 1.234 182 V CA -0.753 61.402 62.300 -0.241 0.000 1.065 182 V CB 2.094 33.788 31.823 -0.214 0.000 1.088 182 V HN 0.855 nan 8.190 nan 0.000 0.451 183 S N -0.052 115.526 115.700 -0.204 0.000 2.482 183 S HA 0.770 5.236 4.470 -0.006 0.000 0.303 183 S C -0.882 173.674 174.600 -0.074 0.000 1.091 183 S CA -0.464 57.667 58.200 -0.115 0.000 1.057 183 S CB 1.396 64.515 63.200 -0.136 0.000 1.031 183 S HN 0.973 nan 8.310 nan 0.000 0.485 184 V N 4.566 124.497 119.914 0.029 0.000 2.347 184 V HA 0.632 4.749 4.120 -0.006 0.000 0.280 184 V C 0.793 177.065 176.094 0.297 0.000 1.021 184 V CA -0.253 62.126 62.300 0.131 0.000 0.847 184 V CB 0.919 32.742 31.823 0.001 0.000 0.990 184 V HN 1.042 nan 8.190 nan 0.000 0.444 185 A N 3.579 126.661 122.820 0.437 0.000 2.470 185 A HA 0.801 5.117 4.320 -0.006 0.000 0.251 185 A C 0.842 178.811 177.584 0.641 0.000 1.245 185 A CA 0.517 52.906 52.037 0.587 0.000 0.932 185 A CB 0.112 19.503 19.000 0.653 0.000 1.037 185 A HN 1.319 nan 8.150 nan 0.000 0.522 186 G N -1.349 107.833 108.800 0.637 0.000 2.351 186 G HA2 0.416 4.372 3.960 -0.006 0.000 0.279 186 G HA3 0.416 4.372 3.960 -0.006 0.000 0.279 186 G C -1.461 173.870 174.900 0.718 0.000 1.297 186 G CA -0.039 45.376 45.100 0.525 0.000 0.886 186 G HN 1.328 nan 8.290 nan 0.000 0.493 187 W N -1.390 120.066 121.300 0.260 0.000 3.066 187 W HA 0.845 5.503 4.660 -0.005 0.000 0.330 187 W C -0.042 176.335 176.519 -0.237 0.000 1.253 187 W CA -0.715 56.632 57.345 0.003 0.000 1.187 187 W CB 0.988 30.353 29.460 -0.158 0.000 1.434 187 W HN 1.621 nan 8.180 nan 0.000 0.572 188 G N 0.305 108.747 108.800 -0.597 0.000 2.721 188 G HA2 0.769 4.725 3.960 -0.006 0.000 0.296 188 G HA3 0.769 4.725 3.960 -0.006 0.000 0.296 188 G C -2.259 172.118 174.900 -0.871 0.000 1.383 188 G CA -1.187 43.486 45.100 -0.711 0.000 0.788 188 G HN 0.721 nan 8.290 nan 0.000 0.500 189 I N 0.574 120.940 120.570 -0.340 0.000 2.533 189 I HA 0.518 4.684 4.170 -0.006 0.000 0.290 189 I C -0.575 175.645 176.117 0.172 0.000 1.056 189 I CA -0.775 60.478 61.300 -0.079 0.000 1.057 189 I CB 2.347 40.328 38.000 -0.031 0.000 1.240 189 I HN 0.412 nan 8.210 nan 0.000 0.423 190 S N 4.194 120.063 115.700 0.281 0.000 2.659 190 S HA 0.351 4.818 4.470 -0.006 0.000 0.312 190 S C -0.639 174.042 174.600 0.134 0.000 1.114 190 S CA -0.607 57.729 58.200 0.228 0.000 1.063 190 S CB 0.492 63.840 63.200 0.247 0.000 0.996 190 S HN 0.841 nan 8.310 nan 0.000 0.478 191 D N 3.219 123.672 120.400 0.088 0.000 2.704 191 D HA -0.115 4.521 4.640 -0.006 0.000 0.232 191 D C 1.028 177.367 176.300 0.064 0.000 1.183 191 D CA 1.326 55.363 54.000 0.063 0.000 0.647 191 D CB -1.767 39.065 40.800 0.053 0.000 1.013 191 D HN 1.316 nan 8.370 nan 0.000 0.415 192 G N -1.550 107.286 108.800 0.060 0.000 2.225 192 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.254 192 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.254 192 G C 0.463 175.405 174.900 0.069 0.000 0.988 192 G CA 0.368 45.499 45.100 0.051 0.000 0.625 192 G HN 0.869 nan 8.290 nan 0.000 0.527 193 T N 1.237 115.855 114.554 0.107 0.000 2.749 193 T HA 0.518 4.865 4.350 -0.006 0.000 0.287 193 T C -0.041 174.732 174.700 0.123 0.000 0.970 193 T CA -0.222 61.960 62.100 0.137 0.000 0.980 193 T CB 2.100 71.067 68.868 0.166 0.000 0.924 193 T HN 0.425 nan 8.240 nan 0.000 0.456 194 E N 2.953 123.172 120.200 0.031 0.000 2.354 194 E HA 0.376 4.722 4.350 -0.006 0.000 0.269 194 E C -1.131 175.418 176.600 -0.086 0.000 1.036 194 E CA -0.582 55.751 56.400 -0.112 0.000 0.876 194 E CB 0.526 30.114 29.700 -0.186 0.000 1.009 194 E HN 0.686 nan 8.360 nan 0.000 0.416 195 Y N 0.715 120.960 120.300 -0.091 0.000 2.597 195 Y HA 0.519 5.065 4.550 -0.006 0.000 0.340 195 Y C -1.623 174.271 175.900 -0.010 0.000 1.097 195 Y CA -1.643 56.413 58.100 -0.073 0.000 1.037 195 Y CB 0.443 38.930 38.460 0.044 0.000 1.305 195 Y HN 0.420 nan 8.280 nan 0.000 0.463 196 W N 2.330 123.877 121.300 0.411 0.000 2.381 196 W HA 0.672 5.329 4.660 -0.005 0.000 0.329 196 W C -0.652 176.158 176.519 0.485 0.000 1.157 196 W CA -0.717 56.859 57.345 0.386 0.000 1.240 196 W CB 1.269 30.889 29.460 0.267 0.000 1.199 196 W HN 0.369 nan 8.180 nan 0.000 0.579 197 I N 3.725 124.741 120.570 0.743 0.000 2.297 197 I HA 0.217 4.384 4.170 -0.006 0.000 0.291 197 I C -0.514 175.934 176.117 0.551 0.000 1.033 197 I CA -0.651 61.024 61.300 0.625 0.000 1.253 197 I CB 0.272 38.599 38.000 0.545 0.000 1.396 197 I HN -0.019 nan 8.210 nan 0.000 0.476 198 V N 6.865 127.047 119.914 0.447 0.000 2.495 198 V HA 0.440 4.557 4.120 -0.006 0.000 0.298 198 V C 0.108 176.129 176.094 -0.121 0.000 1.031 198 V CA -0.842 61.562 62.300 0.174 0.000 0.871 198 V CB 2.041 33.928 31.823 0.106 0.000 0.988 198 V HN 0.675 nan 8.190 nan 0.000 0.432 199 R N 3.578 123.683 120.500 -0.659 0.000 2.229 199 R HA 0.382 4.718 4.340 -0.006 0.000 0.328 199 R C -0.660 175.207 176.300 -0.723 0.000 1.009 199 R CA -0.333 54.926 56.100 -1.402 0.000 0.864 199 R CB 0.827 30.132 30.300 -1.658 0.000 1.085 199 R HN 0.790 nan 8.270 nan 0.000 0.453 200 N N 0.882 119.229 118.700 -0.588 0.000 2.485 200 N HA 0.183 4.919 4.740 -0.006 0.000 0.280 200 N C -0.740 174.460 175.510 -0.518 0.000 1.205 200 N CA -0.490 52.211 53.050 -0.581 0.000 0.959 200 N CB 1.808 39.813 38.487 -0.804 0.000 1.206 200 N HN 0.599 nan 8.380 nan 0.000 0.545 201 S N -0.006 115.320 115.700 -0.623 0.000 2.457 201 S HA 0.283 4.750 4.470 -0.006 0.000 0.237 201 S C -0.383 174.011 174.600 -0.342 0.000 1.213 201 S CA -0.684 57.228 58.200 -0.480 0.000 1.218 201 S CB -0.526 62.317 63.200 -0.594 0.000 0.922 201 S HN 0.541 nan 8.310 nan 0.000 0.488 202 W N 1.934 122.999 121.300 -0.390 0.000 2.966 202 W HA 0.583 5.240 4.660 -0.006 0.000 0.406 202 W C 1.058 177.541 176.519 -0.060 0.000 1.027 202 W CA -0.383 56.752 57.345 -0.349 0.000 1.930 202 W CB -0.301 28.861 29.460 -0.498 0.000 1.144 202 W HN 0.773 nan 8.180 nan 0.000 0.626 203 G N 0.861 109.762 108.800 0.168 0.000 2.699 203 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.686 203 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.686 203 G C 0.559 175.625 174.900 0.276 0.000 1.301 203 G CA -0.075 45.141 45.100 0.193 0.000 0.816 203 G HN 0.184 nan 8.290 nan 0.000 0.595 204 E N 0.297 120.633 120.200 0.227 0.000 2.204 204 E HA -0.040 4.306 4.350 -0.006 0.000 0.194 204 E C -0.137 176.599 176.600 0.227 0.000 0.989 204 E CA 1.328 57.869 56.400 0.235 0.000 0.824 204 E CB -0.263 29.537 29.700 0.166 0.000 0.756 204 E HN 0.361 nan 8.360 nan 0.000 0.477 205 P HA -0.107 nan 4.420 nan 0.000 0.222 205 P C -0.424 177.011 177.300 0.225 0.000 1.147 205 P CA 0.745 63.952 63.100 0.179 0.000 0.790 205 P CB -0.062 31.735 31.700 0.161 0.000 0.780 206 W N 0.491 121.886 121.300 0.159 0.000 2.261 206 W HA 0.426 5.082 4.660 -0.007 0.000 0.323 206 W C 1.140 177.777 176.519 0.196 0.000 1.243 206 W CA 1.363 58.832 57.345 0.206 0.000 1.210 206 W CB 0.178 29.842 29.460 0.340 0.000 1.149 206 W HN 0.216 nan 8.180 nan 0.000 0.562 207 G N 3.760 112.002 108.800 -0.930 0.000 2.614 207 G HA2 -0.340 3.617 3.960 -0.006 0.000 0.303 207 G HA3 -0.340 3.617 3.960 -0.006 0.000 0.303 207 G C -0.379 174.293 174.900 -0.381 0.000 1.270 207 G CA 0.432 44.961 45.100 -0.953 0.000 0.988 207 G HN 0.700 nan 8.290 nan 0.000 0.551 208 E N 1.620 121.741 120.200 -0.131 0.000 1.998 208 E HA 0.475 4.822 4.350 -0.006 0.000 0.257 208 E C 0.512 177.182 176.600 0.116 0.000 1.038 208 E CA -0.370 56.019 56.400 -0.019 0.000 0.869 208 E CB 0.219 29.935 29.700 0.027 0.000 1.135 208 E HN 0.514 nan 8.360 nan 0.000 0.430 209 R N 1.282 121.839 120.500 0.094 0.000 3.416 209 R HA -0.270 4.066 4.340 -0.006 0.000 0.263 209 R C 0.846 177.353 176.300 0.346 0.000 1.053 209 R CA 0.425 56.616 56.100 0.152 0.000 0.705 209 R CB -1.881 28.455 30.300 0.060 0.000 1.124 209 R HN 0.984 nan 8.270 nan 0.000 0.444 210 G N -2.616 106.438 108.800 0.424 0.000 2.199 210 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.254 210 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.254 210 G C -0.134 175.176 174.900 0.684 0.000 0.982 210 G CA 0.425 45.884 45.100 0.598 0.000 0.632 210 G HN 0.311 nan 8.290 nan 0.000 0.529 211 W N -0.573 120.902 121.300 0.291 0.000 2.594 211 W HA 0.863 5.519 4.660 -0.007 0.000 0.365 211 W C 0.107 176.809 176.519 0.305 0.000 1.196 211 W CA -1.052 56.462 57.345 0.281 0.000 1.258 211 W CB 1.011 30.576 29.460 0.177 0.000 1.405 211 W HN 0.388 nan 8.180 nan 0.000 0.640 212 L N 0.887 122.399 121.223 0.481 0.000 2.434 212 L HA 0.655 4.991 4.340 -0.006 0.000 0.260 212 L C -1.104 175.910 176.870 0.241 0.000 0.983 212 L CA -0.991 54.017 54.840 0.280 0.000 0.820 212 L CB 1.923 44.039 42.059 0.095 0.000 1.361 212 L HN 0.397 nan 8.230 nan 0.000 0.410 213 R N 4.730 125.317 120.500 0.145 0.000 2.393 213 R HA 0.692 5.029 4.340 -0.006 0.000 0.315 213 R C -1.337 175.030 176.300 0.113 0.000 0.952 213 R CA -0.574 55.584 56.100 0.096 0.000 0.842 213 R CB 1.800 31.943 30.300 -0.262 0.000 1.163 213 R HN 0.744 nan 8.270 nan 0.000 0.450 214 I N 3.055 123.778 120.570 0.256 0.000 2.647 214 I HA 0.292 4.458 4.170 -0.006 0.000 0.295 214 I C 0.038 176.323 176.117 0.279 0.000 1.078 214 I CA -1.223 60.228 61.300 0.253 0.000 1.048 214 I CB 2.034 40.184 38.000 0.250 0.000 1.239 214 I HN 0.429 nan 8.210 nan 0.000 0.421 215 V N 3.287 123.272 119.914 0.119 0.000 3.032 215 V HA 0.266 4.382 4.120 -0.006 0.000 0.307 215 V C 0.505 176.668 176.094 0.115 0.000 1.097 215 V CA 0.423 62.723 62.300 -0.000 0.000 1.191 215 V CB 0.461 32.060 31.823 -0.374 0.000 0.964 215 V HN 0.887 nan 8.190 nan 0.000 0.494 216 T N 0.669 115.204 114.554 -0.031 0.000 2.880 216 T HA 0.398 4.744 4.350 -0.006 0.000 0.279 216 T C 1.241 176.028 174.700 0.144 0.000 0.990 216 T CA 0.032 62.101 62.100 -0.052 0.000 0.938 216 T CB 1.067 69.623 68.868 -0.521 0.000 1.206 216 T HN 1.358 nan 8.240 nan 0.000 0.573 217 S N -0.516 115.292 115.700 0.182 0.000 2.507 217 S HA -0.106 4.361 4.470 -0.006 0.000 0.235 217 S C 1.966 176.638 174.600 0.121 0.000 0.988 217 S CA 1.081 59.390 58.200 0.181 0.000 0.944 217 S CB -1.453 61.850 63.200 0.172 0.000 0.762 217 S HN 0.999 nan 8.310 nan 0.000 0.526 218 T N -2.048 112.541 114.554 0.059 0.000 3.023 218 T HA 0.024 4.371 4.350 -0.006 0.000 0.266 218 T C 0.662 175.403 174.700 0.068 0.000 1.093 218 T CA -0.104 62.014 62.100 0.030 0.000 1.129 218 T CB -0.867 67.982 68.868 -0.031 0.000 0.899 218 T HN 0.406 nan 8.240 nan 0.000 0.491 219 Y N 3.164 123.442 120.300 -0.037 0.000 2.861 219 Y HA 0.119 4.668 4.550 -0.002 0.000 0.344 219 Y C 0.746 176.592 175.900 -0.091 0.000 1.272 219 Y CA 0.003 58.061 58.100 -0.070 0.000 1.502 219 Y CB 0.266 38.679 38.460 -0.077 0.000 1.333 219 Y HN 0.112 nan 8.280 nan 0.000 0.634 220 K N 4.221 124.161 120.400 -0.767 0.000 3.077 220 K HA -0.278 4.039 4.320 -0.006 0.000 0.264 220 K C -0.377 176.080 176.600 -0.237 0.000 1.008 220 K CA 1.295 57.218 56.287 -0.607 0.000 0.740 220 K CB -1.681 30.415 32.500 -0.672 0.000 1.273 220 K HN 0.979 nan 8.250 nan 0.000 0.477 221 D N -1.669 118.636 120.400 -0.158 0.000 2.800 221 D HA -0.213 4.423 4.640 -0.006 0.000 0.232 221 D C 0.780 177.061 176.300 -0.032 0.000 1.137 221 D CA 1.855 55.809 54.000 -0.076 0.000 0.718 221 D CB -1.452 39.306 40.800 -0.071 0.000 1.084 221 D HN 0.802 nan 8.370 nan 0.000 0.432 222 G N -0.158 108.636 108.800 -0.010 0.000 2.159 222 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.227 222 G HA3 -0.324 3.633 3.960 -0.006 0.000 0.227 222 G C 0.618 175.565 174.900 0.077 0.000 0.986 222 G CA 0.390 45.509 45.100 0.033 0.000 0.651 222 G HN 0.460 nan 8.290 nan 0.000 0.523 223 K N 0.609 121.064 120.400 0.091 0.000 2.440 223 K HA 0.389 4.706 4.320 -0.006 0.000 0.206 223 K C 2.135 178.938 176.600 0.337 0.000 1.025 223 K CA 0.177 56.580 56.287 0.193 0.000 1.135 223 K CB 0.807 33.430 32.500 0.206 0.000 0.856 223 K HN 0.272 nan 8.250 nan 0.000 0.502 224 G N 1.932 110.906 108.800 0.290 0.000 2.462 224 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.220 224 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.220 224 G C 1.570 176.711 174.900 0.402 0.000 1.121 224 G CA 0.903 46.246 45.100 0.405 0.000 0.758 224 G HN 0.377 nan 8.290 nan 0.000 0.559 225 A N 0.287 123.282 122.820 0.292 0.000 2.131 225 A HA -0.002 4.315 4.320 -0.006 0.000 0.220 225 A C 2.325 180.025 177.584 0.194 0.000 1.158 225 A CA 1.068 53.240 52.037 0.225 0.000 0.665 225 A CB -0.186 18.913 19.000 0.164 0.000 0.795 225 A HN 0.249 nan 8.150 nan 0.000 0.460 226 R N -2.135 118.522 120.500 0.262 0.000 2.300 226 R HA 0.119 4.455 4.340 -0.006 0.000 0.199 226 R C 0.219 176.472 176.300 -0.078 0.000 0.920 226 R CA 0.593 56.729 56.100 0.059 0.000 1.046 226 R CB -0.163 30.219 30.300 0.137 0.000 0.984 226 R HN 0.729 nan 8.270 nan 0.000 0.493 227 Y N -0.254 120.163 120.300 0.196 0.000 2.432 227 Y HA 0.157 4.703 4.550 -0.006 0.000 0.252 227 Y C 0.998 176.999 175.900 0.168 0.000 1.097 227 Y CA -0.288 57.933 58.100 0.201 0.000 1.250 227 Y CB 0.218 38.853 38.460 0.292 0.000 1.245 227 Y HN 0.138 nan 8.280 nan 0.000 0.522 228 N N 1.155 120.043 118.700 0.314 0.000 2.376 228 N HA 0.177 4.913 4.740 -0.006 0.000 0.249 228 N C -0.177 175.451 175.510 0.197 0.000 1.140 228 N CA -0.025 53.193 53.050 0.280 0.000 0.870 228 N CB -0.166 38.514 38.487 0.321 0.000 1.124 228 N HN 0.185 nan 8.380 nan 0.000 0.505 229 L N -0.476 120.842 121.223 0.159 0.000 3.781 229 L HA -0.366 3.971 4.340 -0.006 0.000 0.426 229 L C 0.782 177.683 176.870 0.052 0.000 1.197 229 L CA 0.376 55.270 54.840 0.090 0.000 0.907 229 L CB -2.227 39.879 42.059 0.078 0.000 1.812 229 L HN 0.521 nan 8.230 nan 0.000 0.956 230 A N -1.102 121.757 122.820 0.065 0.000 2.798 230 A HA -0.289 4.027 4.320 -0.006 0.000 0.282 230 A C 1.312 178.917 177.584 0.035 0.000 1.464 230 A CA 1.362 53.429 52.037 0.051 0.000 0.844 230 A CB -1.638 17.378 19.000 0.025 0.000 1.006 230 A HN 0.745 nan 8.150 nan 0.000 0.577 231 I N -1.055 119.536 120.570 0.036 0.000 2.567 231 I HA -0.178 3.988 4.170 -0.006 0.000 0.257 231 I C 1.795 177.859 176.117 -0.088 0.000 1.184 231 I CA 2.051 63.330 61.300 -0.035 0.000 1.451 231 I CB -0.096 37.868 38.000 -0.059 0.000 1.089 231 I HN 0.610 nan 8.210 nan 0.000 0.441 232 E N 0.064 120.254 120.200 -0.016 0.000 2.479 232 E HA -0.068 4.278 4.350 -0.006 0.000 0.193 232 E C 1.555 178.168 176.600 0.022 0.000 1.049 232 E CA -0.071 56.315 56.400 -0.022 0.000 0.870 232 E CB 0.271 30.030 29.700 0.099 0.000 0.944 232 E HN 0.462 nan 8.360 nan 0.000 0.492 233 E N 0.522 120.751 120.200 0.048 0.000 2.107 233 E HA -0.095 4.252 4.350 -0.006 0.000 0.191 233 E C 0.701 177.382 176.600 0.135 0.000 0.982 233 E CA 1.054 57.501 56.400 0.079 0.000 0.809 233 E CB 0.142 29.886 29.700 0.074 0.000 0.756 233 E HN 0.217 nan 8.360 nan 0.000 0.459 234 H N -0.437 118.626 119.070 -0.012 0.000 3.277 234 H HA 0.257 4.809 4.556 -0.006 0.000 0.329 234 H C -1.437 173.891 175.328 -0.001 0.000 1.034 234 H CA -0.448 55.600 56.048 -0.000 0.000 1.530 234 H CB 0.140 29.904 29.762 0.004 0.000 1.837 234 H HN -0.053 nan 8.280 nan 0.000 0.493 235 c N 2.881 121.401 118.600 -0.133 0.000 2.848 235 c HA 0.786 5.352 4.570 -0.006 0.000 0.317 235 c C 0.233 174.269 174.090 -0.091 0.000 1.260 235 c CA -0.500 55.792 56.329 -0.061 0.000 1.656 235 c CB 1.733 44.227 42.510 -0.027 0.000 2.174 235 c HN 0.918 nan 8.230 nan 0.000 0.479 236 T N -0.722 113.860 114.554 0.047 0.000 2.883 236 T HA 0.904 5.250 4.350 -0.006 0.000 0.296 236 T C -0.970 173.729 174.700 -0.002 0.000 1.117 236 T CA -0.462 61.643 62.100 0.008 0.000 1.006 236 T CB 1.764 70.722 68.868 0.150 0.000 1.191 236 T HN 1.090 nan 8.240 nan 0.000 0.508 237 F N -1.780 117.813 119.950 -0.595 0.000 2.711 237 F HA 0.942 5.466 4.527 -0.006 0.000 0.313 237 F C -0.537 174.244 175.800 -1.698 0.000 1.141 237 F CA -1.010 56.387 58.000 -1.004 0.000 0.941 237 F CB 1.305 40.017 39.000 -0.480 0.000 1.349 237 F HN 1.039 nan 8.300 nan 0.000 0.464 238 G N 0.198 108.056 108.800 -1.571 0.000 2.742 238 G HA2 0.478 4.435 3.960 -0.006 0.000 0.296 238 G HA3 0.478 4.435 3.960 -0.006 0.000 0.296 238 G C -2.558 172.219 174.900 -0.206 0.000 1.436 238 G CA -0.890 43.677 45.100 -0.889 0.000 0.928 238 G HN 0.597 nan 8.290 nan 0.000 0.520 239 D N 2.224 122.641 120.400 0.028 0.000 2.443 239 D HA 0.391 5.027 4.640 -0.006 0.000 0.221 239 D C -2.262 174.110 176.300 0.120 0.000 1.097 239 D CA -1.100 52.944 54.000 0.075 0.000 0.865 239 D CB 1.919 42.766 40.800 0.079 0.000 1.034 239 D HN 0.015 nan 8.370 nan 0.000 0.511 240 P HA 0.111 nan 4.420 nan 0.000 0.269 240 P C -0.005 177.373 177.300 0.130 0.000 1.209 240 P CA -0.054 63.135 63.100 0.148 0.000 0.776 240 P CB 0.864 32.629 31.700 0.109 0.000 0.876 241 I N 3.315 123.978 120.570 0.154 0.000 2.321 241 I HA 0.152 4.319 4.170 -0.006 0.000 0.291 241 I C 0.156 176.367 176.117 0.156 0.000 0.998 241 I CA -0.597 60.775 61.300 0.119 0.000 1.227 241 I CB 0.672 38.720 38.000 0.080 0.000 1.368 241 I HN 0.219 nan 8.210 nan 0.000 0.466 242 V N 0.000 119.990 119.914 0.127 0.000 2.409 242 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 242 V CA 0.000 62.391 62.300 0.151 0.000 1.235 242 V CB 0.000 31.875 31.823 0.086 0.000 1.184 242 V HN 0.000 nan 8.190 nan 0.000 0.556