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 1t68_1_X DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcLREGSKDL GDLYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 D N 2.043 122.448 120.400 0.008 0.000 2.358 1 D HA 0.302 4.942 4.640 0.000 0.000 0.244 1 D C 0.050 176.360 176.300 0.017 0.000 1.163 1 D CA -0.108 53.898 54.000 0.009 0.000 0.945 1 D CB 1.054 41.859 40.800 0.008 0.000 1.152 1 D HN 0.594 nan 8.370 nan 0.000 0.451 2 c N 0.662 119.275 118.600 0.020 0.000 2.702 2 c HA 0.115 4.685 4.570 0.000 0.000 0.411 2 c C 1.349 175.462 174.090 0.037 0.000 1.286 2 c CA -0.367 55.989 56.329 0.046 0.000 1.979 2 c CB -0.015 42.532 42.510 0.061 0.000 2.728 2 c HN 0.530 nan 8.230 nan 0.000 0.652 3 S N 1.022 116.745 115.700 0.037 0.000 2.549 3 S HA 0.089 4.559 4.470 0.000 0.000 0.286 3 S C 1.313 175.895 174.600 -0.031 0.000 1.314 3 S CA 0.248 58.445 58.200 -0.006 0.000 1.062 3 S CB 0.547 63.730 63.200 -0.029 0.000 0.865 3 S HN 0.964 nan 8.310 nan 0.000 0.498 4 T N 1.637 116.178 114.554 -0.022 0.000 3.129 4 T HA 0.205 4.555 4.350 0.000 0.000 0.251 4 T C 0.433 175.111 174.700 -0.037 0.000 1.117 4 T CA -0.028 62.057 62.100 -0.025 0.000 1.034 4 T CB -0.289 68.572 68.868 -0.012 0.000 0.968 4 T HN 0.553 nan 8.240 nan 0.000 0.526 5 N N 1.439 120.109 118.700 -0.051 0.000 2.401 5 N HA 0.292 5.032 4.740 0.000 0.000 0.264 5 N C -0.776 174.688 175.510 -0.076 0.000 1.238 5 N CA -0.278 52.743 53.050 -0.048 0.000 0.889 5 N CB 0.551 39.022 38.487 -0.027 0.000 1.196 5 N HN 0.417 nan 8.380 nan 0.000 0.511 6 I N 1.424 121.915 120.570 -0.131 0.000 2.353 6 I HA 0.276 4.446 4.170 0.000 0.000 0.293 6 I C 0.584 176.639 176.117 -0.104 0.000 0.992 6 I CA -0.444 60.749 61.300 -0.178 0.000 1.268 6 I CB 0.983 38.727 38.000 -0.428 0.000 1.387 6 I HN -0.047 nan 8.210 nan 0.000 0.478 7 S N 7.237 122.895 115.700 -0.069 0.000 2.549 7 S HA 0.752 5.223 4.470 0.000 0.000 0.280 7 S C -2.814 171.766 174.600 -0.033 0.000 1.109 7 S CA -1.342 56.833 58.200 -0.042 0.000 0.905 7 S CB 2.303 65.487 63.200 -0.025 0.000 1.081 7 S HN 0.413 nan 8.310 nan 0.000 0.477 8 P HA 0.283 nan 4.420 nan 0.000 0.274 8 P C -0.862 176.429 177.300 -0.016 0.000 1.237 8 P CA -0.564 62.519 63.100 -0.028 0.000 0.793 8 P CB 0.528 32.213 31.700 -0.025 0.000 0.977 9 K N 1.605 121.994 120.400 -0.018 0.000 2.350 9 K HA 0.052 4.372 4.320 0.000 0.000 0.279 9 K C 0.440 177.042 176.600 0.003 0.000 1.027 9 K CA -0.157 56.126 56.287 -0.007 0.000 0.969 9 K CB 0.235 32.729 32.500 -0.010 0.000 0.954 9 K HN 0.301 nan 8.250 nan 0.000 0.474 10 Q N 1.913 121.718 119.800 0.009 0.000 2.354 10 Q HA 0.149 4.489 4.340 0.000 0.000 0.244 10 Q C 0.735 176.749 176.000 0.023 0.000 0.969 10 Q CA 1.025 56.838 55.803 0.018 0.000 0.885 10 Q CB 1.328 30.076 28.738 0.016 0.000 1.241 10 Q HN 1.053 nan 8.270 nan 0.000 0.461 11 G N 1.433 110.253 108.800 0.032 0.000 2.189 11 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 11 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 11 G C 0.231 175.158 174.900 0.046 0.000 0.975 11 G CA 0.053 45.176 45.100 0.038 0.000 0.644 11 G HN 0.484 nan 8.290 nan 0.000 0.537 12 L N 1.024 122.274 121.223 0.044 0.000 2.490 12 L HA 0.185 4.526 4.340 0.000 0.000 0.274 12 L C 0.413 177.333 176.870 0.083 0.000 1.201 12 L CA -0.211 54.661 54.840 0.053 0.000 0.869 12 L CB 0.520 42.597 42.059 0.030 0.000 1.123 12 L HN 0.128 nan 8.230 nan 0.000 0.484 13 D N 3.488 123.947 120.400 0.099 0.000 2.336 13 D HA 0.016 4.656 4.640 0.000 0.000 0.249 13 D C 0.976 177.381 176.300 0.175 0.000 1.213 13 D CA -0.203 53.871 54.000 0.124 0.000 0.870 13 D CB 1.124 41.992 40.800 0.113 0.000 1.076 13 D HN 0.486 nan 8.370 nan 0.000 0.483 14 K N 3.208 123.737 120.400 0.215 0.000 2.283 14 K HA -0.068 4.252 4.320 0.000 0.000 0.202 14 K C 1.511 178.349 176.600 0.397 0.000 1.048 14 K CA 0.869 57.360 56.287 0.341 0.000 0.948 14 K CB 0.041 32.811 32.500 0.450 0.000 0.742 14 K HN 0.224 nan 8.250 nan 0.000 0.458 15 A N 2.401 125.387 122.820 0.276 0.000 1.940 15 A HA -0.142 4.178 4.320 0.000 0.000 0.219 15 A C 1.857 179.573 177.584 0.219 0.000 1.176 15 A CA 1.411 53.583 52.037 0.226 0.000 0.631 15 A CB -0.291 18.796 19.000 0.145 0.000 0.814 15 A HN 0.266 nan 8.150 nan 0.000 0.446 16 K N -1.873 118.664 120.400 0.229 0.000 2.288 16 K HA -0.073 4.247 4.320 0.000 0.000 0.201 16 K C 1.712 178.552 176.600 0.399 0.000 1.048 16 K CA 1.210 57.654 56.287 0.261 0.000 0.956 16 K CB -0.269 32.372 32.500 0.234 0.000 0.746 16 K HN 0.706 nan 8.250 nan 0.000 0.461 17 Y N 0.111 120.542 120.300 0.218 0.000 2.343 17 Y HA 0.063 4.613 4.550 -0.000 0.000 0.294 17 Y C 0.693 176.718 175.900 0.209 0.000 1.122 17 Y CA 0.419 58.640 58.100 0.202 0.000 1.173 17 Y CB 0.186 38.552 38.460 -0.156 0.000 1.077 17 Y HN -0.201 nan 8.280 nan 0.000 0.542 18 F N 1.089 121.148 119.950 0.183 0.000 2.833 18 F HA 0.302 4.829 4.527 0.000 0.000 0.327 18 F C 0.327 176.102 175.800 -0.042 0.000 1.184 18 F CA -0.095 57.924 58.000 0.032 0.000 1.328 18 F CB -0.083 38.993 39.000 0.126 0.000 1.440 18 F HN -0.141 nan 8.300 nan 0.000 0.569 19 S N 0.265 115.954 115.700 -0.018 0.000 2.647 19 S HA 0.677 5.147 4.470 0.000 0.000 0.300 19 S C 0.321 174.674 174.600 -0.412 0.000 1.129 19 S CA 0.087 58.193 58.200 -0.157 0.000 1.029 19 S CB 0.631 63.761 63.200 -0.118 0.000 1.007 19 S HN 0.864 nan 8.310 nan 0.000 0.484 20 G N 4.788 113.357 108.800 -0.384 0.000 2.564 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.273 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.273 20 G C -0.500 174.115 174.900 -0.476 0.000 1.242 20 G CA 0.582 45.403 45.100 -0.465 0.000 0.951 20 G HN 1.209 nan 8.290 nan 0.000 0.564 21 K N -1.074 119.038 120.400 -0.480 0.000 2.259 21 K HA 0.654 4.974 4.320 0.000 0.000 0.252 21 K C -1.205 175.056 176.600 -0.565 0.000 0.936 21 K CA -1.115 54.883 56.287 -0.482 0.000 0.810 21 K CB 1.763 34.036 32.500 -0.378 0.000 1.143 21 K HN 0.555 nan 8.250 nan 0.000 0.427 22 W N 1.716 122.718 121.300 -0.496 0.000 2.551 22 W HA 0.388 5.048 4.660 -0.000 0.000 0.330 22 W C -0.879 175.353 176.519 -0.477 0.000 1.063 22 W CA -0.746 56.311 57.345 -0.480 0.000 1.222 22 W CB 1.175 30.201 29.460 -0.723 0.000 1.349 22 W HN 0.445 nan 8.180 nan 0.000 0.536 23 Y N 1.161 121.587 120.300 0.209 0.000 2.393 23 Y HA 0.438 4.988 4.550 0.000 0.000 0.341 23 Y C 0.126 176.170 175.900 0.240 0.000 0.988 23 Y CA -1.338 56.867 58.100 0.176 0.000 1.078 23 Y CB 1.155 39.630 38.460 0.025 0.000 1.203 23 Y HN -0.048 nan 8.280 nan 0.000 0.453 24 V N 3.108 123.273 119.914 0.419 0.000 2.415 24 V HA 0.001 4.121 4.120 0.000 0.000 0.267 24 V C 0.917 177.214 176.094 0.340 0.000 1.042 24 V CA 0.573 63.087 62.300 0.355 0.000 1.000 24 V CB 0.329 32.339 31.823 0.310 0.000 1.015 24 V HN 1.086 nan 8.190 nan 0.000 0.478 25 T N 1.206 115.928 114.554 0.279 0.000 3.035 25 T HA 0.099 4.449 4.350 0.000 0.000 0.259 25 T C 0.447 175.069 174.700 -0.130 0.000 1.078 25 T CA 0.503 62.664 62.100 0.101 0.000 1.132 25 T CB -0.013 68.928 68.868 0.122 0.000 0.900 25 T HN 0.686 nan 8.240 nan 0.000 0.480 26 H N 0.322 119.541 119.070 0.249 0.000 2.954 26 H HA 0.566 5.122 4.556 -0.000 0.000 0.361 26 H C -1.323 174.319 175.328 0.524 0.000 1.122 26 H CA -1.379 54.834 56.048 0.276 0.000 1.217 26 H CB 1.402 31.236 29.762 0.120 0.000 1.776 26 H HN 0.365 nan 8.280 nan 0.000 0.533 27 F N 0.971 121.231 119.950 0.515 0.000 2.599 27 F HA 0.680 5.207 4.527 0.000 0.000 0.311 27 F C -1.938 173.842 175.800 -0.033 0.000 1.076 27 F CA -1.241 56.948 58.000 0.316 0.000 0.937 27 F CB 1.736 40.829 39.000 0.154 0.000 1.282 27 F HN 0.492 nan 8.300 nan 0.000 0.460 28 L N 3.198 124.325 121.223 -0.160 0.000 2.404 28 L HA 0.462 4.802 4.340 0.000 0.000 0.272 28 L C -1.768 175.105 176.870 0.006 0.000 0.980 28 L CA -0.378 54.204 54.840 -0.430 0.000 0.836 28 L CB 1.359 42.672 42.059 -1.243 0.000 1.238 28 L HN 0.820 nan 8.230 nan 0.000 0.408 29 D N 4.594 125.054 120.400 0.100 0.000 2.349 29 D HA 0.180 4.820 4.640 0.000 0.000 0.232 29 D C 0.568 176.896 176.300 0.046 0.000 1.071 29 D CA -0.343 53.712 54.000 0.091 0.000 0.832 29 D CB 1.676 42.557 40.800 0.135 0.000 1.086 29 D HN 0.446 nan 8.370 nan 0.000 0.504 30 K N 1.701 122.129 120.400 0.047 0.000 2.362 30 K HA -0.080 4.240 4.320 0.000 0.000 0.200 30 K C 0.246 176.863 176.600 0.028 0.000 1.046 30 K CA 0.396 56.709 56.287 0.044 0.000 0.952 30 K CB 0.161 32.706 32.500 0.075 0.000 0.753 30 K HN 0.416 nan 8.250 nan 0.000 0.466 31 D N 1.770 122.184 120.400 0.024 0.000 2.365 31 D HA 0.054 4.694 4.640 0.000 0.000 0.237 31 D C -1.689 174.625 176.300 0.024 0.000 1.190 31 D CA -2.143 51.868 54.000 0.018 0.000 0.867 31 D CB 1.390 42.194 40.800 0.007 0.000 1.050 31 D HN -0.048 nan 8.370 nan 0.000 0.491 32 P HA -0.064 nan 4.420 nan 0.000 0.245 32 P C 0.958 178.270 177.300 0.021 0.000 1.212 32 P CA 0.386 63.498 63.100 0.021 0.000 0.774 32 P CB 0.382 32.090 31.700 0.014 0.000 0.999 33 Q N 0.862 120.673 119.800 0.018 0.000 2.378 33 Q HA 0.025 4.365 4.340 0.000 0.000 0.205 33 Q C 0.913 176.925 176.000 0.021 0.000 0.954 33 Q CA 0.092 55.904 55.803 0.015 0.000 0.901 33 Q CB -0.043 28.701 28.738 0.008 0.000 0.981 33 Q HN 0.159 nan 8.270 nan 0.000 0.483 34 V N -0.842 119.092 119.914 0.033 0.000 3.051 34 V HA 0.194 4.314 4.120 0.000 0.000 0.306 34 V C 0.732 176.859 176.094 0.053 0.000 1.083 34 V CA 0.517 62.847 62.300 0.049 0.000 1.104 34 V CB 1.400 33.266 31.823 0.072 0.000 1.027 34 V HN 0.353 nan 8.190 nan 0.000 0.483 35 T N -0.877 113.709 114.554 0.054 0.000 3.125 35 T HA 0.228 4.578 4.350 0.000 0.000 0.252 35 T C 0.359 175.089 174.700 0.051 0.000 0.981 35 T CA 0.106 62.231 62.100 0.041 0.000 1.069 35 T CB -0.196 68.681 68.868 0.014 0.000 1.091 35 T HN 0.677 nan 8.240 nan 0.000 0.460 36 D N 2.682 123.111 120.400 0.048 0.000 2.382 36 D HA 0.332 4.972 4.640 0.000 0.000 0.245 36 D C -0.135 176.203 176.300 0.062 0.000 1.120 36 D CA 0.154 54.137 54.000 -0.027 0.000 0.890 36 D CB 0.876 41.606 40.800 -0.117 0.000 1.201 36 D HN 0.485 nan 8.370 nan 0.000 0.433 37 Q N 1.140 120.930 119.800 -0.017 0.000 2.274 37 Q HA 0.472 4.812 4.340 0.000 0.000 0.260 37 Q C -0.952 174.985 176.000 -0.106 0.000 0.974 37 Q CA -0.741 55.159 55.803 0.163 0.000 0.876 37 Q CB 1.716 30.604 28.738 0.250 0.000 1.297 37 Q HN 0.412 nan 8.270 nan 0.000 0.446 38 Y N -0.437 119.804 120.300 -0.098 0.000 2.562 38 Y HA 0.422 4.972 4.550 0.000 0.000 0.343 38 Y C -0.331 175.525 175.900 -0.073 0.000 1.025 38 Y CA -0.811 57.187 58.100 -0.170 0.000 1.082 38 Y CB 1.609 39.897 38.460 -0.286 0.000 1.264 38 Y HN 0.615 nan 8.280 nan 0.000 0.478 39 c N 1.003 119.677 118.600 0.123 0.000 2.391 39 c HA 0.805 5.375 4.570 0.000 0.000 0.339 39 c C 0.081 174.193 174.090 0.036 0.000 1.205 39 c CA -0.681 55.716 56.329 0.114 0.000 1.937 39 c CB 1.040 43.532 42.510 -0.030 0.000 2.341 39 c HN 0.754 nan 8.230 nan 0.000 0.516 40 S N 0.966 116.758 115.700 0.153 0.000 2.546 40 S HA 0.791 5.261 4.470 0.000 0.000 0.274 40 S C -1.125 173.706 174.600 0.386 0.000 1.121 40 S CA -0.221 58.015 58.200 0.059 0.000 0.887 40 S CB 1.738 64.749 63.200 -0.314 0.000 1.094 40 S HN 0.905 nan 8.310 nan 0.000 0.474 41 S N 2.133 118.078 115.700 0.409 0.000 2.546 41 S HA 0.918 5.388 4.470 0.000 0.000 0.274 41 S C -1.655 173.183 174.600 0.396 0.000 1.121 41 S CA -0.630 57.738 58.200 0.280 0.000 0.887 41 S CB 0.849 64.075 63.200 0.042 0.000 1.094 41 S HN 0.958 nan 8.310 nan 0.000 0.474 42 F N -0.066 119.927 119.950 0.071 0.000 2.713 42 F HA 0.771 5.298 4.527 -0.000 0.000 0.311 42 F C -1.054 174.806 175.800 0.100 0.000 1.141 42 F CA -0.738 57.347 58.000 0.142 0.000 0.939 42 F CB 1.368 40.471 39.000 0.172 0.000 1.325 42 F HN 0.319 nan 8.300 nan 0.000 0.453 43 T N 3.400 118.041 114.554 0.145 0.000 3.009 43 T HA 0.468 4.818 4.350 0.000 0.000 0.346 43 T C -3.067 171.714 174.700 0.136 0.000 1.092 43 T CA -1.054 61.029 62.100 -0.028 0.000 1.080 43 T CB 1.465 70.298 68.868 -0.058 0.000 1.037 43 T HN 0.468 nan 8.240 nan 0.000 0.487 44 P HA 0.714 nan 4.420 nan 0.000 0.292 44 P C -0.742 176.739 177.300 0.302 0.000 1.283 44 P CA -0.938 62.381 63.100 0.366 0.000 0.835 44 P CB 1.537 33.549 31.700 0.521 0.000 1.017 45 R N 0.727 121.365 120.500 0.229 0.000 2.771 45 R HA 0.593 4.933 4.340 0.000 0.000 0.274 45 R C -0.602 175.547 176.300 -0.251 0.000 0.987 45 R CA -0.598 55.523 56.100 0.036 0.000 0.908 45 R CB 1.993 32.286 30.300 -0.011 0.000 1.213 45 R HN 0.418 nan 8.270 nan 0.000 0.468 46 E N 0.899 120.855 120.200 -0.407 0.000 2.314 46 E HA 0.466 4.816 4.350 0.000 0.000 0.272 46 E C -1.694 174.732 176.600 -0.291 0.000 0.884 46 E CA -0.330 55.711 56.400 -0.598 0.000 0.753 46 E CB 2.208 31.134 29.700 -1.290 0.000 1.213 46 E HN 0.398 nan 8.360 nan 0.000 0.432 47 S N 3.637 119.204 115.700 -0.222 0.000 2.720 47 S HA 0.284 4.754 4.470 0.000 0.000 0.278 47 S C -0.762 173.776 174.600 -0.103 0.000 1.172 47 S CA -0.143 57.981 58.200 -0.127 0.000 1.019 47 S CB 0.652 63.798 63.200 -0.091 0.000 1.049 47 S HN 0.681 nan 8.310 nan 0.000 0.483 48 D N 3.609 123.964 120.400 -0.075 0.000 2.723 48 D HA -0.150 4.490 4.640 0.000 0.000 0.236 48 D C 1.028 177.297 176.300 -0.050 0.000 1.138 48 D CA 2.669 56.641 54.000 -0.048 0.000 0.676 48 D CB -1.310 39.469 40.800 -0.036 0.000 1.069 48 D HN 1.750 nan 8.370 nan 0.000 0.430 49 G N -1.729 107.028 108.800 -0.071 0.000 2.176 49 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 49 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 49 G C 0.491 175.340 174.900 -0.086 0.000 0.979 49 G CA 0.523 45.588 45.100 -0.059 0.000 0.641 49 G HN 0.734 nan 8.290 nan 0.000 0.530 50 T N 0.922 115.405 114.554 -0.119 0.000 2.795 50 T HA 0.582 4.932 4.350 0.000 0.000 0.282 50 T C 0.153 174.725 174.700 -0.214 0.000 0.980 50 T CA -0.308 61.719 62.100 -0.123 0.000 1.012 50 T CB 2.414 71.233 68.868 -0.083 0.000 0.936 50 T HN 0.407 nan 8.240 nan 0.000 0.457 51 V N 4.107 123.877 119.914 -0.238 0.000 2.472 51 V HA 0.610 4.730 4.120 0.000 0.000 0.290 51 V C 0.056 176.063 176.094 -0.145 0.000 1.037 51 V CA -0.681 61.427 62.300 -0.320 0.000 0.908 51 V CB 1.659 33.134 31.823 -0.580 0.000 0.985 51 V HN 0.739 nan 8.190 nan 0.000 0.454 52 K N 3.976 124.336 120.400 -0.066 0.000 2.501 52 K HA 0.598 4.918 4.320 0.000 0.000 0.252 52 K C -1.209 175.467 176.600 0.126 0.000 0.934 52 K CA -0.554 55.758 56.287 0.041 0.000 0.797 52 K CB 2.070 34.581 32.500 0.019 0.000 1.270 52 K HN 0.952 nan 8.250 nan 0.000 0.431 53 E N 2.306 122.637 120.200 0.219 0.000 2.331 53 E HA 0.610 4.960 4.350 0.000 0.000 0.275 53 E C -1.591 175.193 176.600 0.306 0.000 0.895 53 E CA -1.319 55.266 56.400 0.308 0.000 0.753 53 E CB 1.940 31.935 29.700 0.493 0.000 1.216 53 E HN 0.482 nan 8.360 nan 0.000 0.434 54 A N 2.903 125.886 122.820 0.271 0.000 2.276 54 A HA 0.593 4.913 4.320 0.000 0.000 0.316 54 A C -1.137 176.753 177.584 0.510 0.000 1.229 54 A CA -0.677 51.538 52.037 0.296 0.000 0.851 54 A CB 0.771 19.725 19.000 -0.076 0.000 1.165 54 A HN 0.464 nan 8.150 nan 0.000 0.513 55 L N 2.326 123.931 121.223 0.637 0.000 2.362 55 L HA 0.742 5.082 4.340 0.000 0.000 0.271 55 L C -1.298 175.857 176.870 0.474 0.000 1.002 55 L CA -0.637 54.497 54.840 0.490 0.000 0.818 55 L CB 1.812 44.019 42.059 0.247 0.000 1.298 55 L HN 0.664 nan 8.230 nan 0.000 0.420 56 Y N 2.738 123.107 120.300 0.114 0.000 2.442 56 Y HA 0.658 5.208 4.550 -0.000 0.000 0.344 56 Y C -1.385 174.327 175.900 -0.314 0.000 0.976 56 Y CA -0.517 57.464 58.100 -0.198 0.000 1.040 56 Y CB 1.378 39.782 38.460 -0.094 0.000 1.228 56 Y HN 0.772 nan 8.280 nan 0.000 0.451 57 H N 4.359 122.613 119.070 -1.360 0.000 2.637 57 H HA 0.390 4.946 4.556 -0.000 0.000 0.363 57 H C -1.945 172.577 175.328 -1.343 0.000 1.131 57 H CA -0.758 54.554 56.048 -1.226 0.000 1.183 57 H CB 1.709 30.557 29.762 -1.523 0.000 1.637 57 H HN 0.630 nan 8.280 nan 0.000 0.531 58 Y N 2.484 122.345 120.300 -0.731 0.000 2.331 58 Y HA 0.276 4.826 4.550 -0.000 0.000 0.334 58 Y C -0.737 174.973 175.900 -0.317 0.000 0.960 58 Y CA -0.993 56.813 58.100 -0.489 0.000 1.130 58 Y CB 1.085 39.322 38.460 -0.371 0.000 1.164 58 Y HN 0.620 nan 8.280 nan 0.000 0.458 59 N N 4.736 122.905 118.700 -0.885 0.000 2.402 59 N HA 0.156 4.896 4.740 0.000 0.000 0.252 59 N C 0.529 175.376 175.510 -1.106 0.000 1.118 59 N CA 0.720 53.086 53.050 -1.139 0.000 0.945 59 N CB 1.554 39.549 38.487 -0.821 0.000 1.147 59 N HN 0.937 nan 8.380 nan 0.000 0.495 60 A N 4.327 126.708 122.820 -0.731 0.000 2.015 60 A HA -0.131 4.189 4.320 0.000 0.000 0.219 60 A C 1.730 179.146 177.584 -0.279 0.000 1.163 60 A CA 1.195 53.017 52.037 -0.359 0.000 0.646 60 A CB -0.152 18.821 19.000 -0.045 0.000 0.806 60 A HN 0.720 nan 8.150 nan 0.000 0.448 61 N N -0.234 118.276 118.700 -0.316 0.000 2.251 61 N HA -0.016 4.724 4.740 0.000 0.000 0.181 61 N C 1.487 176.880 175.510 -0.195 0.000 1.019 61 N CA 1.185 54.117 53.050 -0.198 0.000 0.862 61 N CB -0.054 38.334 38.487 -0.165 0.000 0.992 61 N HN 0.379 nan 8.380 nan 0.000 0.429 62 K N 0.677 120.915 120.400 -0.269 0.000 2.379 62 K HA 0.162 4.482 4.320 0.000 0.000 0.194 62 K C -0.315 176.164 176.600 -0.202 0.000 1.031 62 K CA 0.186 56.352 56.287 -0.203 0.000 1.037 62 K CB 0.435 32.823 32.500 -0.187 0.000 0.824 62 K HN 0.111 nan 8.250 nan 0.000 0.516 63 K N 1.484 121.691 120.400 -0.322 0.000 3.117 63 K HA -0.150 4.170 4.320 0.000 0.000 0.269 63 K C -0.202 176.289 176.600 -0.181 0.000 1.098 63 K CA 0.989 57.121 56.287 -0.257 0.000 0.785 63 K CB -2.215 30.271 32.500 -0.023 0.000 1.242 63 K HN 0.440 nan 8.250 nan 0.000 0.491 64 T N -2.537 111.824 114.554 -0.323 0.000 2.910 64 T HA 0.744 5.094 4.350 0.000 0.000 0.287 64 T C -0.092 174.518 174.700 -0.150 0.000 1.050 64 T CA -0.254 61.776 62.100 -0.117 0.000 1.011 64 T CB 2.322 71.156 68.868 -0.058 0.000 1.195 64 T HN 0.264 nan 8.240 nan 0.000 0.540 65 S N 0.018 115.711 115.700 -0.012 0.000 2.579 65 S HA 0.879 5.349 4.470 0.000 0.000 0.272 65 S C -1.273 173.285 174.600 -0.069 0.000 1.141 65 S CA -1.109 56.992 58.200 -0.165 0.000 0.843 65 S CB 1.395 64.529 63.200 -0.111 0.000 1.122 65 S HN 1.252 nan 8.310 nan 0.000 0.468 66 F N -1.615 118.092 119.950 -0.406 0.000 2.668 66 F HA 0.855 5.382 4.527 -0.000 0.000 0.309 66 F C -2.133 173.424 175.800 -0.405 0.000 1.117 66 F CA -1.463 56.378 58.000 -0.264 0.000 0.951 66 F CB 0.769 39.684 39.000 -0.142 0.000 1.323 66 F HN 0.593 nan 8.300 nan 0.000 0.451 67 Y N 0.610 120.986 120.300 0.128 0.000 2.462 67 Y HA 0.638 5.188 4.550 -0.000 0.000 0.346 67 Y C -0.812 175.222 175.900 0.224 0.000 0.976 67 Y CA -0.965 57.142 58.100 0.011 0.000 1.044 67 Y CB 2.340 40.658 38.460 -0.237 0.000 1.230 67 Y HN 0.691 nan 8.280 nan 0.000 0.455 68 N N 1.623 120.592 118.700 0.449 0.000 2.455 68 N HA 0.660 5.400 4.740 0.000 0.000 0.278 68 N C -1.930 173.860 175.510 0.468 0.000 1.291 68 N CA -0.752 52.554 53.050 0.427 0.000 0.780 68 N CB 2.175 40.868 38.487 0.342 0.000 1.520 68 N HN 0.323 nan 8.380 nan 0.000 0.486 69 I N 0.956 121.766 120.570 0.400 0.000 2.447 69 I HA 0.485 4.655 4.170 0.000 0.000 0.287 69 I C 0.214 176.547 176.117 0.361 0.000 1.023 69 I CA -0.434 61.073 61.300 0.346 0.000 1.083 69 I CB 0.980 39.136 38.000 0.259 0.000 1.245 69 I HN 0.593 nan 8.210 nan 0.000 0.434 70 G N 4.405 113.439 108.800 0.390 0.000 2.400 70 G HA2 0.645 4.605 3.960 0.000 0.000 0.333 70 G HA3 0.645 4.605 3.960 0.000 0.000 0.333 70 G C -1.031 174.018 174.900 0.248 0.000 1.143 70 G CA -0.304 45.046 45.100 0.416 0.000 0.914 70 G HN 0.633 nan 8.290 nan 0.000 0.480 71 E N 0.115 120.406 120.200 0.152 0.000 2.335 71 E HA 0.612 4.962 4.350 0.000 0.000 0.280 71 E C -0.229 176.390 176.600 0.031 0.000 0.918 71 E CA -0.665 55.777 56.400 0.070 0.000 0.765 71 E CB 1.898 31.630 29.700 0.054 0.000 1.218 71 E HN 0.890 nan 8.360 nan 0.000 0.425 72 G N 2.607 111.408 108.800 0.002 0.000 2.634 72 G HA2 0.384 4.344 3.960 0.000 0.000 0.309 72 G HA3 0.384 4.344 3.960 0.000 0.000 0.309 72 G C -1.500 173.396 174.900 -0.006 0.000 1.299 72 G CA -0.761 44.350 45.100 0.018 0.000 0.798 72 G HN 0.308 nan 8.290 nan 0.000 0.490 73 K N 0.469 120.891 120.400 0.038 0.000 2.270 73 K HA 0.456 4.776 4.320 0.000 0.000 0.255 73 K C -0.363 176.293 176.600 0.094 0.000 0.936 73 K CA -0.693 55.612 56.287 0.030 0.000 0.809 73 K CB 2.631 35.146 32.500 0.024 0.000 1.131 73 K HN 0.305 nan 8.250 nan 0.000 0.427 74 L N 3.217 124.487 121.223 0.079 0.000 2.490 74 L HA -0.021 4.319 4.340 0.000 0.000 0.274 74 L C 0.950 177.893 176.870 0.122 0.000 1.201 74 L CA 0.256 55.188 54.840 0.152 0.000 0.869 74 L CB 0.218 42.351 42.059 0.122 0.000 1.123 74 L HN 0.426 nan 8.230 nan 0.000 0.484 75 E N 1.445 121.728 120.200 0.139 0.000 2.404 75 E HA -0.020 4.330 4.350 0.000 0.000 0.261 75 E C 1.018 177.664 176.600 0.077 0.000 1.074 75 E CA 0.269 56.723 56.400 0.090 0.000 0.917 75 E CB 0.964 30.710 29.700 0.077 0.000 0.965 75 E HN 0.668 nan 8.360 nan 0.000 0.433 76 S N 0.360 116.093 115.700 0.055 0.000 2.436 76 S HA -0.153 4.317 4.470 0.000 0.000 0.228 76 S C 1.860 176.488 174.600 0.047 0.000 1.014 76 S CA 1.134 59.362 58.200 0.047 0.000 0.950 76 S CB -0.077 63.144 63.200 0.035 0.000 0.784 76 S HN 0.475 nan 8.310 nan 0.000 0.504 77 S N 1.171 116.898 115.700 0.044 0.000 2.387 77 S HA 0.440 4.910 4.470 0.000 0.000 0.226 77 S C 1.022 175.644 174.600 0.037 0.000 1.026 77 S CA 0.747 58.968 58.200 0.035 0.000 0.972 77 S CB -0.578 62.638 63.200 0.027 0.000 0.814 77 S HN 1.086 nan 8.310 nan 0.000 0.477 78 G N 0.124 108.953 108.800 0.049 0.000 2.341 78 G HA2 0.409 4.369 3.960 0.000 0.000 0.299 78 G HA3 0.409 4.369 3.960 0.000 0.000 0.299 78 G C -1.873 173.072 174.900 0.074 0.000 1.274 78 G CA -0.510 44.621 45.100 0.052 0.000 0.853 78 G HN 0.374 nan 8.290 nan 0.000 0.493 79 L N 1.530 122.789 121.223 0.060 0.000 2.448 79 L HA 0.617 4.957 4.340 0.000 0.000 0.278 79 L C 0.222 177.116 176.870 0.041 0.000 1.201 79 L CA 0.220 55.108 54.840 0.079 0.000 1.036 79 L CB -0.660 41.400 42.059 0.003 0.000 1.325 79 L HN 0.647 nan 8.230 nan 0.000 0.441 80 Q N 4.021 123.906 119.800 0.142 0.000 2.403 80 Q HA 0.447 4.787 4.340 0.000 0.000 0.267 80 Q C -2.080 174.043 176.000 0.205 0.000 0.991 80 Q CA -0.763 55.070 55.803 0.049 0.000 0.906 80 Q CB 1.925 30.667 28.738 0.006 0.000 1.422 80 Q HN 0.484 nan 8.270 nan 0.000 0.400 81 Y N -1.461 118.885 120.300 0.076 0.000 2.544 81 Y HA 0.683 5.233 4.550 -0.000 0.000 0.342 81 Y C -1.201 174.702 175.900 0.006 0.000 1.062 81 Y CA -0.974 57.164 58.100 0.064 0.000 1.023 81 Y CB 1.875 40.406 38.460 0.120 0.000 1.308 81 Y HN 0.314 nan 8.280 nan 0.000 0.457 82 T N 2.802 117.419 114.554 0.105 0.000 2.758 82 T HA 0.764 5.114 4.350 0.000 0.000 0.285 82 T C -0.280 174.401 174.700 -0.031 0.000 0.981 82 T CA -0.393 61.693 62.100 -0.024 0.000 0.965 82 T CB 0.826 69.687 68.868 -0.013 0.000 0.927 82 T HN 0.917 nan 8.240 nan 0.000 0.448 83 A N 3.821 126.491 122.820 -0.249 0.000 2.325 83 A HA 0.711 5.031 4.320 0.000 0.000 0.333 83 A C 0.158 177.627 177.584 -0.191 0.000 1.155 83 A CA -0.970 50.904 52.037 -0.272 0.000 0.814 83 A CB 0.739 19.393 19.000 -0.576 0.000 1.206 83 A HN 0.850 nan 8.150 nan 0.000 0.482 84 K N 0.686 121.061 120.400 -0.042 0.000 2.098 84 K HA 0.657 4.977 4.320 0.000 0.000 0.261 84 K C -1.283 175.396 176.600 0.133 0.000 0.987 84 K CA -0.374 55.908 56.287 -0.009 0.000 0.916 84 K CB 0.964 33.436 32.500 -0.047 0.000 1.039 84 K HN 0.778 nan 8.250 nan 0.000 0.455 85 Y N -1.220 119.143 120.300 0.105 0.000 2.492 85 Y HA 0.426 4.976 4.550 0.000 0.000 0.346 85 Y C -1.205 174.776 175.900 0.135 0.000 0.997 85 Y CA -1.312 56.895 58.100 0.179 0.000 1.025 85 Y CB 1.442 40.092 38.460 0.317 0.000 1.263 85 Y HN 0.698 nan 8.280 nan 0.000 0.454 86 K N 0.867 121.421 120.400 0.257 0.000 2.139 86 K HA 0.793 5.113 4.320 0.000 0.000 0.243 86 K C -1.026 175.745 176.600 0.284 0.000 0.983 86 K CA -0.888 55.514 56.287 0.191 0.000 0.890 86 K CB 1.730 34.314 32.500 0.140 0.000 1.090 86 K HN 0.660 nan 8.250 nan 0.000 0.445 87 T N 1.168 115.852 114.554 0.217 0.000 2.794 87 T HA 0.431 4.781 4.350 0.000 0.000 0.280 87 T C -0.312 174.514 174.700 0.209 0.000 0.987 87 T CA -0.799 61.443 62.100 0.235 0.000 0.993 87 T CB 1.210 70.181 68.868 0.173 0.000 0.939 87 T HN 0.554 nan 8.240 nan 0.000 0.449 88 V N 0.273 120.341 119.914 0.257 0.000 3.141 88 V HA 0.864 4.984 4.120 0.000 0.000 0.312 88 V C -0.704 175.502 176.094 0.186 0.000 1.157 88 V CA -1.316 61.114 62.300 0.215 0.000 1.041 88 V CB 2.087 34.065 31.823 0.258 0.000 1.071 88 V HN 0.810 nan 8.190 nan 0.000 0.441 89 D N 0.730 121.178 120.400 0.080 0.000 2.506 89 D HA 0.252 4.892 4.640 0.000 0.000 0.272 89 D C 0.906 176.989 176.300 -0.361 0.000 1.214 89 D CA -0.266 53.708 54.000 -0.043 0.000 1.067 89 D CB 0.787 41.588 40.800 0.001 0.000 1.117 89 D HN 0.801 nan 8.370 nan 0.000 0.578 90 K N -0.772 119.284 120.400 -0.574 0.000 2.504 90 K HA -0.051 4.269 4.320 0.000 0.000 0.195 90 K C 0.602 177.091 176.600 -0.185 0.000 1.036 90 K CA 0.650 56.401 56.287 -0.893 0.000 0.984 90 K CB -0.089 32.088 32.500 -0.540 0.000 0.788 90 K HN 0.052 nan 8.250 nan 0.000 0.488 91 K N 1.042 121.402 120.400 -0.067 0.000 2.358 91 K HA 0.173 4.493 4.320 0.000 0.000 0.197 91 K C -0.320 176.311 176.600 0.052 0.000 1.025 91 K CA 0.017 56.313 56.287 0.016 0.000 1.104 91 K CB 0.466 32.969 32.500 0.006 0.000 0.855 91 K HN 0.157 nan 8.250 nan 0.000 0.531 92 K N -1.264 119.201 120.400 0.108 0.000 3.391 92 K HA -0.194 4.126 4.320 0.000 0.000 0.307 92 K C -0.261 176.398 176.600 0.098 0.000 1.304 92 K CA 0.551 56.928 56.287 0.151 0.000 0.904 92 K CB -2.038 30.514 32.500 0.085 0.000 1.293 92 K HN 0.299 nan 8.250 nan 0.000 0.470 93 A N 1.011 123.872 122.820 0.069 0.000 2.425 93 A HA 0.390 4.710 4.320 0.000 0.000 0.249 93 A C 0.632 178.263 177.584 0.079 0.000 1.084 93 A CA -0.263 51.810 52.037 0.060 0.000 0.781 93 A CB 0.561 19.586 19.000 0.042 0.000 1.019 93 A HN 0.102 nan 8.150 nan 0.000 0.490 94 V N 4.214 124.171 119.914 0.073 0.000 2.508 94 V HA 0.060 4.180 4.120 0.000 0.000 0.281 94 V C 1.179 177.315 176.094 0.070 0.000 1.041 94 V CA 0.260 62.609 62.300 0.081 0.000 1.016 94 V CB 0.565 32.429 31.823 0.069 0.000 0.984 94 V HN 0.859 nan 8.190 nan 0.000 0.478 95 L N 3.564 124.837 121.223 0.082 0.000 2.200 95 L HA 0.268 4.608 4.340 0.000 0.000 0.200 95 L C 0.717 177.620 176.870 0.055 0.000 1.072 95 L CA 0.821 55.702 54.840 0.068 0.000 0.787 95 L CB -0.014 42.095 42.059 0.083 0.000 0.957 95 L HN 0.519 nan 8.230 nan 0.000 0.459 96 K N 0.369 120.807 120.400 0.062 0.000 2.482 96 K HA 0.299 4.619 4.320 0.000 0.000 0.251 96 K C -0.866 175.759 176.600 0.042 0.000 0.936 96 K CA -0.718 55.594 56.287 0.041 0.000 0.791 96 K CB 2.616 35.135 32.500 0.033 0.000 1.213 96 K HN -0.180 nan 8.250 nan 0.000 0.428 97 E N 1.069 121.282 120.200 0.021 0.000 2.410 97 E HA 0.111 4.461 4.350 0.000 0.000 0.255 97 E C -0.002 176.585 176.600 -0.021 0.000 1.194 97 E CA -0.110 56.297 56.400 0.012 0.000 0.955 97 E CB 0.559 30.260 29.700 0.002 0.000 0.988 97 E HN 0.704 nan 8.360 nan 0.000 0.461 98 A N 1.636 124.432 122.820 -0.041 0.000 2.511 98 A HA -0.044 4.276 4.320 0.000 0.000 0.242 98 A C 0.193 177.695 177.584 -0.137 0.000 1.069 98 A CA -0.074 51.887 52.037 -0.127 0.000 0.763 98 A CB 0.027 18.958 19.000 -0.116 0.000 1.001 98 A HN 0.408 nan 8.150 nan 0.000 0.498 99 D N 2.023 122.300 120.400 -0.204 0.000 2.339 99 D HA 0.121 4.761 4.640 0.000 0.000 0.241 99 D C 0.750 176.952 176.300 -0.163 0.000 1.183 99 D CA -0.222 53.686 54.000 -0.153 0.000 0.859 99 D CB 0.643 41.361 40.800 -0.137 0.000 1.067 99 D HN 0.485 nan 8.370 nan 0.000 0.484 100 E N 2.948 123.086 120.200 -0.104 0.000 2.472 100 E HA -0.134 4.216 4.350 0.000 0.000 0.200 100 E C 1.162 177.722 176.600 -0.067 0.000 1.046 100 E CA 0.529 56.879 56.400 -0.083 0.000 0.871 100 E CB 0.081 29.748 29.700 -0.054 0.000 0.806 100 E HN 0.667 nan 8.360 nan 0.000 0.533 101 K N 0.429 120.790 120.400 -0.064 0.000 2.487 101 K HA 0.097 4.417 4.320 0.000 0.000 0.192 101 K C 0.398 176.977 176.600 -0.034 0.000 1.027 101 K CA 0.173 56.435 56.287 -0.042 0.000 1.054 101 K CB 0.022 32.503 32.500 -0.032 0.000 0.824 101 K HN 0.020 nan 8.250 nan 0.000 0.510 102 N N 1.187 119.846 118.700 -0.068 0.000 2.370 102 N HA 0.248 4.988 4.740 0.000 0.000 0.303 102 N C -1.109 174.406 175.510 0.007 0.000 1.103 102 N CA -0.617 52.421 53.050 -0.020 0.000 0.848 102 N CB 1.781 40.221 38.487 -0.079 0.000 1.235 102 N HN 0.139 nan 8.380 nan 0.000 0.496 103 S N 0.058 115.866 115.700 0.179 0.000 2.587 103 S HA 0.520 4.990 4.470 0.000 0.000 0.269 103 S C -1.769 173.007 174.600 0.293 0.000 1.154 103 S CA -0.985 57.332 58.200 0.196 0.000 0.824 103 S CB 0.947 64.172 63.200 0.042 0.000 1.118 103 S HN 0.616 nan 8.310 nan 0.000 0.462 104 Y N -1.279 119.121 120.300 0.167 0.000 2.477 104 Y HA 0.841 5.391 4.550 0.000 0.000 0.347 104 Y C -0.761 175.137 175.900 -0.004 0.000 0.981 104 Y CA -0.970 57.147 58.100 0.028 0.000 1.033 104 Y CB 1.500 39.923 38.460 -0.063 0.000 1.245 104 Y HN 0.625 nan 8.280 nan 0.000 0.455 105 T N 5.323 119.911 114.554 0.057 0.000 2.770 105 T HA 0.468 4.818 4.350 0.000 0.000 0.283 105 T C -1.080 173.581 174.700 -0.065 0.000 0.988 105 T CA -0.484 61.590 62.100 -0.043 0.000 0.957 105 T CB 0.807 69.665 68.868 -0.017 0.000 0.930 105 T HN 0.784 nan 8.240 nan 0.000 0.443 106 L N 3.751 124.828 121.223 -0.244 0.000 2.305 106 L HA 0.602 4.942 4.340 0.000 0.000 0.284 106 L C -0.550 176.101 176.870 -0.366 0.000 1.013 106 L CA -0.257 54.384 54.840 -0.331 0.000 0.819 106 L CB 1.199 42.986 42.059 -0.453 0.000 1.227 106 L HN 0.561 nan 8.230 nan 0.000 0.417 107 T N 4.137 118.585 114.554 -0.177 0.000 2.786 107 T HA 0.386 4.736 4.350 0.000 0.000 0.283 107 T C -0.379 174.229 174.700 -0.154 0.000 0.992 107 T CA -0.371 61.650 62.100 -0.132 0.000 0.954 107 T CB 1.587 70.431 68.868 -0.040 0.000 0.934 107 T HN 0.273 nan 8.240 nan 0.000 0.440 108 V N 5.505 125.283 119.914 -0.226 0.000 2.432 108 V HA 0.230 4.350 4.120 0.000 0.000 0.271 108 V C 0.999 177.015 176.094 -0.130 0.000 1.046 108 V CA -0.154 61.983 62.300 -0.272 0.000 0.945 108 V CB 0.767 32.290 31.823 -0.500 0.000 0.992 108 V HN 0.855 nan 8.190 nan 0.000 0.471 109 L N 2.480 123.657 121.223 -0.077 0.000 2.515 109 L HA 0.420 4.760 4.340 0.000 0.000 0.223 109 L C 0.618 177.470 176.870 -0.029 0.000 1.079 109 L CA 0.438 55.264 54.840 -0.023 0.000 0.857 109 L CB 0.339 42.422 42.059 0.040 0.000 1.050 109 L HN 0.663 nan 8.230 nan 0.000 0.476 110 E N -0.142 120.028 120.200 -0.049 0.000 2.388 110 E HA 0.705 5.055 4.350 0.000 0.000 0.280 110 E C -1.848 174.727 176.600 -0.042 0.000 1.019 110 E CA -0.339 56.041 56.400 -0.034 0.000 0.806 110 E CB 2.107 31.791 29.700 -0.027 0.000 1.246 110 E HN 0.033 nan 8.360 nan 0.000 0.443 111 A N 2.752 125.577 122.820 0.008 0.000 2.513 111 A HA 0.690 5.010 4.320 0.000 0.000 0.296 111 A C -1.609 176.042 177.584 0.112 0.000 1.052 111 A CA -0.330 51.746 52.037 0.064 0.000 0.714 111 A CB 1.031 20.114 19.000 0.139 0.000 1.279 111 A HN 0.669 nan 8.150 nan 0.000 0.397 112 D N -0.037 120.456 120.400 0.155 0.000 2.837 112 D HA 0.416 5.056 4.640 0.000 0.000 0.294 112 D C -0.239 176.196 176.300 0.226 0.000 1.158 112 D CA -0.293 53.800 54.000 0.155 0.000 1.073 112 D CB 0.135 40.995 40.800 0.100 0.000 1.419 112 D HN 0.102 nan 8.370 nan 0.000 0.584 113 D N -1.176 119.331 120.400 0.178 0.000 2.310 113 D HA -0.040 4.600 4.640 0.000 0.000 0.212 113 D C 1.405 177.866 176.300 0.268 0.000 0.965 113 D CA 1.594 55.712 54.000 0.195 0.000 0.879 113 D CB 0.044 40.913 40.800 0.115 0.000 0.921 113 D HN 0.397 nan 8.370 nan 0.000 0.510 114 S N -1.936 113.907 115.700 0.239 0.000 2.524 114 S HA 0.255 4.725 4.470 0.000 0.000 0.222 114 S C 0.718 175.461 174.600 0.237 0.000 1.040 114 S CA -0.346 57.997 58.200 0.239 0.000 0.915 114 S CB 1.003 64.293 63.200 0.149 0.000 0.831 114 S HN -0.075 nan 8.310 nan 0.000 0.492 115 S N -0.002 115.857 115.700 0.266 0.000 2.570 115 S HA 0.868 5.338 4.470 0.000 0.000 0.270 115 S C -1.073 173.506 174.600 -0.035 0.000 1.149 115 S CA -0.392 57.897 58.200 0.148 0.000 0.837 115 S CB 1.789 65.031 63.200 0.069 0.000 1.124 115 S HN 0.880 nan 8.310 nan 0.000 0.465 116 A N 0.734 123.380 122.820 -0.290 0.000 2.609 116 A HA 0.883 5.203 4.320 0.000 0.000 0.291 116 A C -2.203 175.256 177.584 -0.209 0.000 1.096 116 A CA -0.621 51.215 52.037 -0.336 0.000 0.684 116 A CB 1.414 19.997 19.000 -0.694 0.000 1.282 116 A HN 0.851 nan 8.150 nan 0.000 0.412 117 L N 1.312 122.459 121.223 -0.127 0.000 2.381 117 L HA 0.812 5.152 4.340 0.000 0.000 0.274 117 L C -0.715 176.143 176.870 -0.019 0.000 0.988 117 L CA -0.479 54.342 54.840 -0.031 0.000 0.824 117 L CB 1.871 43.933 42.059 0.004 0.000 1.263 117 L HN 1.356 nan 8.230 nan 0.000 0.410 118 V N 1.446 121.381 119.914 0.036 0.000 2.962 118 V HA 0.642 4.762 4.120 0.000 0.000 0.313 118 V C -1.203 174.947 176.094 0.093 0.000 1.099 118 V CA -0.549 61.761 62.300 0.017 0.000 0.971 118 V CB 1.793 33.588 31.823 -0.047 0.000 1.028 118 V HN 0.980 nan 8.190 nan 0.000 0.430 119 H N 3.381 122.396 119.070 -0.091 0.000 2.469 119 H HA 0.691 5.247 4.556 -0.000 0.000 0.342 119 H C -1.614 173.577 175.328 -0.227 0.000 1.115 119 H CA -0.800 55.100 56.048 -0.247 0.000 1.204 119 H CB 1.851 31.420 29.762 -0.321 0.000 1.492 119 H HN 0.768 nan 8.280 nan 0.000 0.499 120 I N 4.761 124.846 120.570 -0.808 0.000 2.466 120 I HA 0.127 4.297 4.170 0.000 0.000 0.289 120 I C -0.411 175.316 176.117 -0.650 0.000 1.026 120 I CA -0.691 60.289 61.300 -0.534 0.000 1.078 120 I CB 1.773 39.544 38.000 -0.382 0.000 1.249 120 I HN 0.480 nan 8.210 nan 0.000 0.429 121 c N 8.048 126.455 118.600 -0.321 0.000 2.264 121 c HA 0.588 5.158 4.570 0.000 0.000 0.322 121 c C -0.366 173.696 174.090 -0.046 0.000 1.210 121 c CA -0.580 55.653 56.329 -0.159 0.000 1.539 121 c CB -0.089 42.416 42.510 -0.008 0.000 2.167 121 c HN 0.660 nan 8.230 nan 0.000 0.463 122 L N 7.137 128.321 121.223 -0.066 0.000 2.292 122 L HA 0.628 4.968 4.340 0.000 0.000 0.284 122 L C -0.080 176.801 176.870 0.018 0.000 1.065 122 L CA 0.490 55.331 54.840 0.001 0.000 0.806 122 L CB 0.439 42.440 42.059 -0.096 0.000 1.175 122 L HN 0.662 nan 8.230 nan 0.000 0.431 123 R N 4.308 124.854 120.500 0.076 0.000 2.480 123 R HA 0.467 4.807 4.340 0.000 0.000 0.306 123 R C -1.059 175.290 176.300 0.082 0.000 0.958 123 R CA -0.542 55.592 56.100 0.057 0.000 0.861 123 R CB 1.614 31.944 30.300 0.050 0.000 1.171 123 R HN 0.594 nan 8.270 nan 0.000 0.445 124 E N 1.840 122.068 120.200 0.047 0.000 2.149 124 E HA 0.295 4.645 4.350 0.000 0.000 0.255 124 E C 0.374 176.983 176.600 0.015 0.000 0.888 124 E CA -0.226 56.200 56.400 0.043 0.000 0.742 124 E CB 1.701 31.419 29.700 0.031 0.000 1.164 124 E HN 0.844 nan 8.360 nan 0.000 0.422 125 G N 2.720 111.525 108.800 0.008 0.000 2.591 125 G HA2 -0.467 3.493 3.960 0.000 0.000 0.298 125 G HA3 -0.467 3.493 3.960 0.000 0.000 0.298 125 G C 1.296 176.196 174.900 0.000 0.000 1.195 125 G CA 0.620 45.719 45.100 -0.002 0.000 0.989 125 G HN 0.633 nan 8.290 nan 0.000 0.551 126 S N 0.484 116.182 115.700 -0.003 0.000 2.368 126 S HA 0.002 4.472 4.470 0.000 0.000 0.225 126 S C 1.125 175.724 174.600 -0.000 0.000 1.030 126 S CA 2.073 60.272 58.200 -0.002 0.000 0.999 126 S CB -0.176 63.021 63.200 -0.004 0.000 0.844 126 S HN 0.848 nan 8.310 nan 0.000 0.459 127 K N 2.271 122.670 120.400 -0.002 0.000 2.205 127 K HA 0.436 4.756 4.320 0.000 0.000 0.279 127 K C -1.109 175.490 176.600 -0.002 0.000 1.027 127 K CA -0.487 55.797 56.287 -0.004 0.000 0.932 127 K CB 0.484 32.978 32.500 -0.009 0.000 1.032 127 K HN 0.122 nan 8.250 nan 0.000 0.466 128 D N 1.509 121.906 120.400 -0.005 0.000 2.283 128 D HA 0.051 4.691 4.640 0.000 0.000 0.248 128 D C 0.613 176.898 176.300 -0.024 0.000 1.072 128 D CA -0.408 53.586 54.000 -0.010 0.000 0.929 128 D CB 1.141 41.937 40.800 -0.007 0.000 1.182 128 D HN 0.405 nan 8.370 nan 0.000 0.433 129 L N 0.390 121.587 121.223 -0.043 0.000 2.554 129 L HA 0.203 4.543 4.340 0.000 0.000 0.226 129 L C 0.669 177.505 176.870 -0.057 0.000 1.137 129 L CA 0.834 55.636 54.840 -0.063 0.000 0.863 129 L CB -0.423 41.574 42.059 -0.104 0.000 0.985 129 L HN 0.641 nan 8.230 nan 0.000 0.451 130 G N 0.121 108.894 108.800 -0.044 0.000 2.746 130 G HA2 -0.220 3.740 3.960 0.000 0.000 0.685 130 G HA3 -0.220 3.740 3.960 0.000 0.000 0.685 130 G C -1.055 173.805 174.900 -0.067 0.000 1.350 130 G CA -0.396 44.685 45.100 -0.032 0.000 0.837 130 G HN 0.205 nan 8.290 nan 0.000 0.564 131 D N -0.578 119.806 120.400 -0.027 0.000 2.443 131 D HA 0.396 5.036 4.640 0.000 0.000 0.239 131 D C 0.350 176.536 176.300 -0.190 0.000 1.136 131 D CA 0.529 54.477 54.000 -0.087 0.000 0.879 131 D CB 1.567 42.408 40.800 0.068 0.000 1.195 131 D HN 0.635 nan 8.370 nan 0.000 0.443 132 L N 3.575 124.540 121.223 -0.430 0.000 2.406 132 L HA 0.336 4.676 4.340 0.000 0.000 0.272 132 L C -1.795 174.849 176.870 -0.377 0.000 0.980 132 L CA -0.663 54.007 54.840 -0.284 0.000 0.831 132 L CB 1.121 43.021 42.059 -0.266 0.000 1.253 132 L HN 0.208 nan 8.230 nan 0.000 0.406 133 Y N 2.311 122.601 120.300 -0.017 0.000 2.341 133 Y HA 0.695 5.245 4.550 0.000 0.000 0.337 133 Y C 0.384 176.421 175.900 0.228 0.000 1.014 133 Y CA -0.544 57.623 58.100 0.113 0.000 1.111 133 Y CB 2.156 40.729 38.460 0.189 0.000 1.194 133 Y HN 0.636 nan 8.280 nan 0.000 0.462 134 T N -0.222 114.555 114.554 0.371 0.000 2.841 134 T HA 0.599 4.949 4.350 0.000 0.000 0.285 134 T C -0.891 173.986 174.700 0.295 0.000 0.991 134 T CA -0.856 61.461 62.100 0.362 0.000 0.966 134 T CB 0.830 69.821 68.868 0.206 0.000 0.962 134 T HN 0.307 nan 8.240 nan 0.000 0.438 135 V N 4.925 125.026 119.914 0.312 0.000 2.488 135 V HA 0.392 4.512 4.120 0.000 0.000 0.277 135 V C 0.117 176.311 176.094 0.166 0.000 1.046 135 V CA -0.475 61.913 62.300 0.146 0.000 0.986 135 V CB 0.514 32.376 31.823 0.065 0.000 0.989 135 V HN 0.777 nan 8.190 nan 0.000 0.475 136 L N 5.178 126.420 121.223 0.031 0.000 2.346 136 L HA 0.824 5.164 4.340 0.000 0.000 0.274 136 L C 0.161 177.105 176.870 0.124 0.000 1.007 136 L CA -0.403 54.459 54.840 0.036 0.000 0.818 136 L CB 2.281 44.120 42.059 -0.367 0.000 1.284 136 L HN 0.777 nan 8.230 nan 0.000 0.424 137 T N -4.181 110.565 114.554 0.321 0.000 2.883 137 T HA 0.381 4.731 4.350 0.000 0.000 0.296 137 T C 0.431 175.327 174.700 0.327 0.000 1.117 137 T CA -0.716 61.577 62.100 0.321 0.000 1.006 137 T CB 1.614 70.606 68.868 0.205 0.000 1.191 137 T HN 0.489 nan 8.240 nan 0.000 0.508 138 H N 0.147 119.366 119.070 0.249 0.000 2.535 138 H HA 0.223 4.779 4.556 -0.000 0.000 0.273 138 H C 0.310 175.738 175.328 0.167 0.000 0.983 138 H CA 0.626 56.692 56.048 0.030 0.000 1.238 138 H CB 0.443 30.096 29.762 -0.182 0.000 1.412 138 H HN 0.565 nan 8.280 nan 0.000 0.562 139 Q N 1.790 121.718 119.800 0.212 0.000 2.333 139 Q HA 0.201 4.541 4.340 0.000 0.000 0.265 139 Q C 0.081 175.993 176.000 -0.146 0.000 0.989 139 Q CA -0.635 55.182 55.803 0.023 0.000 0.842 139 Q CB 2.703 31.446 28.738 0.009 0.000 1.262 139 Q HN 0.157 nan 8.270 nan 0.000 0.451 140 K N 2.826 122.851 120.400 -0.626 0.000 2.414 140 K HA -0.056 4.264 4.320 0.000 0.000 0.272 140 K C -0.647 175.776 176.600 -0.294 0.000 0.993 140 K CA 0.239 56.079 56.287 -0.745 0.000 0.964 140 K CB 0.480 32.157 32.500 -1.371 0.000 0.925 140 K HN 0.616 nan 8.250 nan 0.000 0.487 141 D N -0.666 119.643 120.400 -0.151 0.000 3.059 141 D HA -0.203 4.437 4.640 0.000 0.000 0.220 141 D C -0.253 176.025 176.300 -0.036 0.000 1.169 141 D CA 1.534 55.493 54.000 -0.070 0.000 0.902 141 D CB -1.458 39.302 40.800 -0.068 0.000 1.116 141 D HN 0.751 nan 8.370 nan 0.000 0.417 142 A N -0.114 122.695 122.820 -0.018 0.000 2.271 142 A HA 0.461 4.781 4.320 0.000 0.000 0.288 142 A C 0.635 178.258 177.584 0.065 0.000 1.094 142 A CA -0.262 51.788 52.037 0.022 0.000 0.828 142 A CB 0.873 19.895 19.000 0.036 0.000 1.091 142 A HN -0.056 nan 8.150 nan 0.000 0.493 143 E N 1.536 121.776 120.200 0.067 0.000 2.283 143 E HA 0.341 4.691 4.350 0.000 0.000 0.278 143 E C -2.170 174.476 176.600 0.075 0.000 1.027 143 E CA -1.685 54.767 56.400 0.088 0.000 0.843 143 E CB 0.624 30.356 29.700 0.053 0.000 1.062 143 E HN 0.414 nan 8.360 nan 0.000 0.401 144 P HA -0.025 nan 4.420 nan 0.000 0.270 144 P C -0.091 177.212 177.300 0.005 0.000 1.223 144 P CA -0.217 62.901 63.100 0.029 0.000 0.785 144 P CB 0.428 32.107 31.700 -0.036 0.000 0.923 145 S N 0.245 115.953 115.700 0.012 0.000 2.589 145 S HA 0.266 4.736 4.470 0.000 0.000 0.265 145 S C 1.538 176.127 174.600 -0.019 0.000 1.342 145 S CA -0.011 58.194 58.200 0.008 0.000 1.005 145 S CB 0.302 63.517 63.200 0.025 0.000 0.909 145 S HN 0.556 nan 8.310 nan 0.000 0.555 146 A N 1.629 124.440 122.820 -0.016 0.000 1.940 146 A HA -0.140 4.180 4.320 0.000 0.000 0.219 146 A C 2.179 179.745 177.584 -0.031 0.000 1.176 146 A CA 1.909 53.930 52.037 -0.028 0.000 0.631 146 A CB -0.982 18.008 19.000 -0.018 0.000 0.814 146 A HN 0.971 nan 8.150 nan 0.000 0.446 147 K N -0.470 119.920 120.400 -0.017 0.000 2.063 147 K HA -0.125 4.195 4.320 0.000 0.000 0.208 147 K C 1.778 178.360 176.600 -0.030 0.000 1.048 147 K CA 1.791 58.069 56.287 -0.015 0.000 0.928 147 K CB -0.261 32.241 32.500 0.003 0.000 0.713 147 K HN 0.242 nan 8.250 nan 0.000 0.442 148 V N 1.477 121.369 119.914 -0.036 0.000 2.453 148 V HA -0.180 3.940 4.120 0.000 0.000 0.247 148 V C 2.050 178.083 176.094 -0.102 0.000 1.048 148 V CA 1.613 63.877 62.300 -0.060 0.000 1.049 148 V CB -0.291 31.500 31.823 -0.055 0.000 0.672 148 V HN 0.335 nan 8.190 nan 0.000 0.457 149 K N -0.116 120.216 120.400 -0.113 0.000 2.097 149 K HA -0.165 4.155 4.320 0.000 0.000 0.206 149 K C 2.457 178.984 176.600 -0.123 0.000 1.049 149 K CA 1.599 57.794 56.287 -0.154 0.000 0.933 149 K CB -0.341 32.076 32.500 -0.138 0.000 0.717 149 K HN 0.407 nan 8.250 nan 0.000 0.442 150 S N 0.781 116.433 115.700 -0.081 0.000 2.382 150 S HA -0.125 4.345 4.470 0.000 0.000 0.228 150 S C 2.079 176.642 174.600 -0.062 0.000 1.027 150 S CA 1.135 59.297 58.200 -0.063 0.000 0.991 150 S CB -0.151 63.024 63.200 -0.042 0.000 0.823 150 S HN 0.365 nan 8.310 nan 0.000 0.469 151 A N 0.814 123.598 122.820 -0.060 0.000 1.940 151 A HA -0.016 4.304 4.320 0.000 0.000 0.219 151 A C 2.301 179.848 177.584 -0.061 0.000 1.176 151 A CA 1.750 53.758 52.037 -0.048 0.000 0.631 151 A CB -0.993 17.984 19.000 -0.038 0.000 0.814 151 A HN 0.459 nan 8.150 nan 0.000 0.446 152 V N -0.376 119.476 119.914 -0.104 0.000 2.295 152 V HA -0.244 3.876 4.120 0.000 0.000 0.246 152 V C 2.755 178.790 176.094 -0.099 0.000 1.049 152 V CA 2.545 64.766 62.300 -0.131 0.000 1.024 152 V CB -1.270 30.383 31.823 -0.283 0.000 0.648 152 V HN 0.609 nan 8.190 nan 0.000 0.447 153 T N -0.833 113.666 114.554 -0.092 0.000 2.746 153 T HA -0.187 4.163 4.350 0.000 0.000 0.267 153 T C 1.891 176.560 174.700 -0.051 0.000 1.039 153 T CA 1.167 63.227 62.100 -0.066 0.000 1.142 153 T CB -0.267 68.565 68.868 -0.061 0.000 0.866 153 T HN 0.372 nan 8.240 nan 0.000 0.444 154 Q N 0.777 120.549 119.800 -0.046 0.000 2.369 154 Q HA 0.209 4.549 4.340 0.000 0.000 0.206 154 Q C 2.230 178.212 176.000 -0.030 0.000 0.963 154 Q CA 0.675 56.459 55.803 -0.033 0.000 0.894 154 Q CB -0.555 28.168 28.738 -0.026 0.000 0.965 154 Q HN 0.572 nan 8.270 nan 0.000 0.475 155 A N -0.125 122.670 122.820 -0.042 0.000 2.235 155 A HA 0.343 4.663 4.320 0.000 0.000 0.208 155 A C 1.371 178.912 177.584 -0.073 0.000 1.172 155 A CA 0.839 52.850 52.037 -0.044 0.000 0.786 155 A CB -0.274 18.692 19.000 -0.056 0.000 0.804 155 A HN 0.378 nan 8.150 nan 0.000 0.479 156 G N -1.420 107.342 108.800 -0.062 0.000 2.132 156 G HA2 -0.188 3.772 3.960 0.000 0.000 0.228 156 G HA3 -0.188 3.772 3.960 0.000 0.000 0.228 156 G C -0.048 174.811 174.900 -0.067 0.000 1.000 156 G CA 0.417 45.486 45.100 -0.053 0.000 0.693 156 G HN 0.471 nan 8.290 nan 0.000 0.515 157 L N -1.105 120.072 121.223 -0.077 0.000 2.271 157 L HA 0.793 5.133 4.340 0.000 0.000 0.265 157 L C -0.029 176.847 176.870 0.010 0.000 1.013 157 L CA -1.273 53.541 54.840 -0.043 0.000 0.820 157 L CB 1.521 43.551 42.059 -0.047 0.000 1.352 157 L HN -0.050 nan 8.230 nan 0.000 0.443 158 Q N 1.058 120.903 119.800 0.075 0.000 2.321 158 Q HA 0.237 4.577 4.340 0.000 0.000 0.270 158 Q C 0.285 176.368 176.000 0.137 0.000 1.032 158 Q CA -0.574 55.263 55.803 0.056 0.000 0.784 158 Q CB 2.727 31.485 28.738 0.033 0.000 1.264 158 Q HN 0.491 nan 8.270 nan 0.000 0.448 159 L N 3.144 124.346 121.223 -0.035 0.000 2.187 159 L HA -0.205 4.135 4.340 0.000 0.000 0.213 159 L C 1.932 178.823 176.870 0.035 0.000 1.100 159 L CA 2.407 57.139 54.840 -0.180 0.000 0.765 159 L CB -0.420 41.434 42.059 -0.340 0.000 0.904 159 L HN 0.740 nan 8.230 nan 0.000 0.437 160 S N -1.906 113.818 115.700 0.040 0.000 2.469 160 S HA -0.181 4.289 4.470 0.000 0.000 0.238 160 S C 1.701 176.357 174.600 0.094 0.000 0.998 160 S CA 0.856 59.088 58.200 0.053 0.000 0.957 160 S CB -0.429 62.785 63.200 0.023 0.000 0.764 160 S HN 0.554 nan 8.310 nan 0.000 0.514 161 Q N -0.055 119.835 119.800 0.149 0.000 2.408 161 Q HA 0.390 4.730 4.340 0.000 0.000 0.205 161 Q C -0.447 175.590 176.000 0.063 0.000 0.919 161 Q CA 0.042 55.897 55.803 0.087 0.000 0.932 161 Q CB -0.284 28.477 28.738 0.038 0.000 1.058 161 Q HN 0.580 nan 8.270 nan 0.000 0.517 162 F N 0.232 120.146 119.950 -0.060 0.000 2.418 162 F HA 0.128 4.655 4.527 -0.000 0.000 0.341 162 F C 0.734 176.445 175.800 -0.148 0.000 1.120 162 F CA -0.991 56.955 58.000 -0.090 0.000 1.232 162 F CB 0.609 39.609 39.000 -0.001 0.000 1.175 162 F HN -0.352 nan 8.300 nan 0.000 0.569 163 V N 2.669 122.435 119.914 -0.248 0.000 2.508 163 V HA 0.326 4.446 4.120 0.000 0.000 0.281 163 V C 0.677 176.647 176.094 -0.207 0.000 1.041 163 V CA -0.665 61.404 62.300 -0.386 0.000 1.016 163 V CB 0.521 31.773 31.823 -0.950 0.000 0.984 163 V HN 0.879 nan 8.190 nan 0.000 0.478 164 G N 2.676 111.425 108.800 -0.085 0.000 2.333 164 G HA2 0.372 4.332 3.960 0.000 0.000 0.290 164 G HA3 0.372 4.332 3.960 0.000 0.000 0.290 164 G C 0.974 175.835 174.900 -0.066 0.000 1.150 164 G CA 0.327 45.335 45.100 -0.153 0.000 0.895 164 G HN 0.885 nan 8.290 nan 0.000 0.444 165 T N 0.038 114.580 114.554 -0.020 0.000 3.023 165 T HA -0.092 4.258 4.350 0.000 0.000 0.266 165 T C 1.952 176.700 174.700 0.081 0.000 1.093 165 T CA 1.018 63.189 62.100 0.120 0.000 1.129 165 T CB -0.068 68.946 68.868 0.242 0.000 0.899 165 T HN 0.632 nan 8.240 nan 0.000 0.491 166 K N 1.184 121.592 120.400 0.014 0.000 2.442 166 K HA -0.074 4.246 4.320 0.000 0.000 0.198 166 K C 0.619 177.236 176.600 0.028 0.000 1.044 166 K CA 1.310 57.612 56.287 0.025 0.000 0.948 166 K CB -0.084 32.406 32.500 -0.017 0.000 0.762 166 K HN 0.252 nan 8.250 nan 0.000 0.472 167 D N 0.815 121.229 120.400 0.024 0.000 2.395 167 D HA 0.104 4.744 4.640 0.000 0.000 0.213 167 D C 1.314 177.636 176.300 0.037 0.000 1.110 167 D CA 0.105 54.120 54.000 0.024 0.000 0.835 167 D CB 0.370 41.179 40.800 0.015 0.000 0.965 167 D HN 0.212 nan 8.370 nan 0.000 0.505 168 L N -0.217 121.040 121.223 0.057 0.000 2.558 168 L HA 0.194 4.534 4.340 0.000 0.000 0.225 168 L C 1.277 178.188 176.870 0.068 0.000 1.128 168 L CA 0.314 55.195 54.840 0.069 0.000 0.868 168 L CB -0.009 42.114 42.059 0.106 0.000 1.006 168 L HN 0.080 nan 8.230 nan 0.000 0.454 169 G N 0.007 108.836 108.800 0.049 0.000 2.182 169 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 169 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 169 G C 0.254 175.151 174.900 -0.005 0.000 1.042 169 G CA -0.143 44.977 45.100 0.033 0.000 0.775 169 G HN 0.298 nan 8.290 nan 0.000 0.501 170 c N 0.710 119.279 118.600 -0.052 0.000 2.634 170 c HA 0.375 4.945 4.570 0.000 0.000 0.417 170 c C 0.798 174.556 174.090 -0.552 0.000 1.334 170 c CA -0.104 56.044 56.329 -0.301 0.000 1.829 170 c CB 0.685 42.973 42.510 -0.370 0.000 2.665 170 c HN 0.557 nan 8.230 nan 0.000 0.614 171 Q N 1.769 120.860 119.800 -1.181 0.000 2.333 171 Q HA 0.434 4.774 4.340 0.000 0.000 0.265 171 Q C -0.989 174.659 176.000 -0.586 0.000 0.989 171 Q CA -0.117 55.222 55.803 -0.773 0.000 0.842 171 Q CB 1.625 29.884 28.738 -0.799 0.000 1.262 171 Q HN 0.721 nan 8.270 nan 0.000 0.451 172 Y N 0.212 120.428 120.300 -0.140 0.000 2.568 172 Y HA 0.256 4.806 4.550 -0.000 0.000 0.327 172 Y C 0.475 176.194 175.900 -0.301 0.000 1.163 172 Y CA -0.858 57.139 58.100 -0.172 0.000 1.219 172 Y CB 1.186 39.633 38.460 -0.022 0.000 1.308 172 Y HN 0.381 nan 8.280 nan 0.000 0.503 173 D N 0.712 120.868 120.400 -0.406 0.000 2.432 173 D HA 0.153 4.793 4.640 0.000 0.000 0.265 173 D C -0.367 175.910 176.300 -0.038 0.000 1.160 173 D CA -0.125 53.757 54.000 -0.197 0.000 0.911 173 D CB 0.338 41.009 40.800 -0.214 0.000 1.052 173 D HN 0.522 nan 8.370 nan 0.000 0.508 174 D N 1.586 122.003 120.400 0.028 0.000 2.317 174 D HA -0.120 4.520 4.640 0.000 0.000 0.211 174 D C 1.591 177.915 176.300 0.041 0.000 0.966 174 D CA 0.473 54.496 54.000 0.039 0.000 0.876 174 D CB 0.382 41.209 40.800 0.045 0.000 0.927 174 D HN 0.551 nan 8.370 nan 0.000 0.519 175 Q N -0.413 119.422 119.800 0.059 0.000 2.096 175 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 175 Q C 1.982 178.035 176.000 0.088 0.000 0.982 175 Q CA 1.202 57.041 55.803 0.060 0.000 0.850 175 Q CB -0.200 28.578 28.738 0.066 0.000 0.901 175 Q HN 0.288 nan 8.270 nan 0.000 0.422 176 F N 0.475 120.426 119.950 0.002 0.000 2.206 176 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 176 F C 2.075 177.897 175.800 0.036 0.000 1.090 176 F CA 1.748 59.771 58.000 0.038 0.000 1.323 176 F CB -0.225 38.863 39.000 0.147 0.000 1.028 176 F HN 0.164 nan 8.300 nan 0.000 0.492 177 T N -2.351 112.262 114.554 0.097 0.000 3.129 177 T HA 0.149 4.499 4.350 0.000 0.000 0.251 177 T C 0.816 175.450 174.700 -0.109 0.000 1.117 177 T CA 0.124 62.205 62.100 -0.033 0.000 1.034 177 T CB -0.498 68.362 68.868 -0.013 0.000 0.968 177 T HN 0.055 nan 8.240 nan 0.000 0.526 178 S N 2.624 118.269 115.700 -0.091 0.000 2.475 178 S HA 0.615 5.085 4.470 0.000 0.000 0.281 178 S C -0.064 174.472 174.600 -0.107 0.000 1.198 178 S CA -0.772 57.370 58.200 -0.096 0.000 1.063 178 S CB 0.523 63.685 63.200 -0.064 0.000 0.972 178 S HN 0.929 nan 8.310 nan 0.000 0.486 179 L N 0.000 121.156 121.223 -0.112 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 179 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502