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 2anj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK WGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GNAVNLAVLK LNEQGLLDKL DATA SEQUENCE KNKWWYDKGE cG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 A N -0.093 122.728 122.820 0.002 0.000 2.483 2 A HA 0.493 4.812 4.320 -0.001 0.000 0.238 2 A C 0.603 178.190 177.584 0.005 0.000 1.070 2 A CA -0.103 51.936 52.037 0.005 0.000 0.770 2 A CB -0.182 18.820 19.000 0.005 0.000 1.008 2 A HN 0.587 nan 8.150 nan 0.000 0.497 3 N N 1.070 119.777 118.700 0.012 0.000 2.441 3 N HA 0.155 4.894 4.740 -0.001 0.000 0.251 3 N C -0.258 175.257 175.510 0.010 0.000 1.242 3 N CA 0.631 53.689 53.050 0.015 0.000 0.898 3 N CB 0.408 38.915 38.487 0.034 0.000 1.100 3 N HN 0.556 nan 8.380 nan 0.000 0.443 4 K N 0.351 120.751 120.400 -0.001 0.000 2.318 4 K HA 0.319 4.639 4.320 -0.001 0.000 0.249 4 K C -0.538 176.060 176.600 -0.005 0.000 0.942 4 K CA -0.700 55.583 56.287 -0.006 0.000 0.808 4 K CB 1.517 34.006 32.500 -0.020 0.000 1.189 4 K HN 0.329 nan 8.250 nan 0.000 0.428 5 T N 1.728 116.286 114.554 0.006 0.000 2.871 5 T HA 0.022 4.371 4.350 -0.001 0.000 0.296 5 T C 0.207 174.901 174.700 -0.010 0.000 0.998 5 T CA -0.252 61.861 62.100 0.023 0.000 1.162 5 T CB 0.142 69.020 68.868 0.016 0.000 0.947 5 T HN 0.159 nan 8.240 nan 0.000 0.536 6 V N 5.274 125.173 119.914 -0.026 0.000 2.521 6 V HA 0.077 4.196 4.120 -0.001 0.000 0.286 6 V C 0.573 176.651 176.094 -0.027 0.000 1.034 6 V CA -0.445 61.774 62.300 -0.135 0.000 1.045 6 V CB 0.900 32.442 31.823 -0.469 0.000 0.974 6 V HN 0.645 nan 8.190 nan 0.000 0.480 7 V N 6.719 126.601 119.914 -0.054 0.000 2.389 7 V HA 0.200 4.319 4.120 -0.001 0.000 0.264 7 V C 0.160 176.235 176.094 -0.032 0.000 1.049 7 V CA -0.232 62.055 62.300 -0.022 0.000 0.932 7 V CB 1.304 33.106 31.823 -0.034 0.000 1.011 7 V HN 0.621 nan 8.190 nan 0.000 0.475 8 V N 4.502 124.424 119.914 0.013 0.000 2.394 8 V HA 0.371 4.491 4.120 -0.001 0.000 0.282 8 V C 0.444 176.506 176.094 -0.054 0.000 1.031 8 V CA -0.207 62.083 62.300 -0.017 0.000 0.881 8 V CB 1.746 33.590 31.823 0.035 0.000 0.982 8 V HN 0.889 nan 8.190 nan 0.000 0.451 9 T N 3.785 118.289 114.554 -0.085 0.000 2.795 9 T HA 0.627 4.976 4.350 -0.001 0.000 0.282 9 T C -0.261 174.349 174.700 -0.149 0.000 0.980 9 T CA 0.014 62.047 62.100 -0.113 0.000 1.012 9 T CB 1.336 70.141 68.868 -0.104 0.000 0.936 9 T HN 0.933 nan 8.240 nan 0.000 0.457 10 T N 3.715 118.152 114.554 -0.195 0.000 2.647 10 T HA 0.745 5.095 4.350 -0.001 0.000 0.295 10 T C -1.682 172.836 174.700 -0.303 0.000 1.126 10 T CA -0.670 61.286 62.100 -0.241 0.000 1.040 10 T CB 1.174 69.912 68.868 -0.217 0.000 1.472 10 T HN 0.695 nan 8.240 nan 0.000 0.500 11 I N 1.143 121.508 120.570 -0.341 0.000 2.827 11 I HA 0.483 4.653 4.170 -0.001 0.000 0.298 11 I C -1.277 174.717 176.117 -0.205 0.000 1.235 11 I CA -1.254 59.837 61.300 -0.348 0.000 1.021 11 I CB 1.845 39.458 38.000 -0.644 0.000 1.259 11 I HN 0.591 nan 8.210 nan 0.000 0.427 12 L N 5.656 126.811 121.223 -0.113 0.000 2.456 12 L HA 0.298 4.638 4.340 -0.001 0.000 0.277 12 L C -0.590 176.309 176.870 0.049 0.000 1.124 12 L CA 0.448 55.279 54.840 -0.016 0.000 0.880 12 L CB 0.006 42.075 42.059 0.016 0.000 1.192 12 L HN 0.476 nan 8.230 nan 0.000 0.463 13 E N 2.471 122.728 120.200 0.096 0.000 2.428 13 E HA 0.230 4.580 4.350 -0.001 0.000 0.307 13 E C -1.237 175.465 176.600 0.171 0.000 0.902 13 E CA -0.324 56.193 56.400 0.194 0.000 0.799 13 E CB 1.300 31.212 29.700 0.353 0.000 1.351 13 E HN 0.416 nan 8.360 nan 0.000 0.392 14 S N 5.554 121.289 115.700 0.058 0.000 2.576 14 S HA 0.292 4.762 4.470 -0.001 0.000 0.276 14 S C -1.829 172.500 174.600 -0.452 0.000 1.339 14 S CA -0.741 57.372 58.200 -0.145 0.000 1.039 14 S CB 0.926 64.084 63.200 -0.070 0.000 0.902 14 S HN 0.546 nan 8.310 nan 0.000 0.516 15 P HA 0.202 nan 4.420 nan 0.000 0.259 15 P C -0.159 176.719 177.300 -0.704 0.000 1.530 15 P CA -0.032 62.568 63.100 -0.832 0.000 1.022 15 P CB -0.068 30.971 31.700 -1.102 0.000 1.514 16 Y N -0.044 120.082 120.300 -0.289 0.000 2.206 16 Y HA 0.033 4.582 4.550 -0.001 0.000 0.292 16 Y C 1.377 177.155 175.900 -0.203 0.000 1.123 16 Y CA 0.851 58.867 58.100 -0.140 0.000 1.142 16 Y CB -0.080 38.379 38.460 -0.000 0.000 1.006 16 Y HN -0.250 nan 8.280 nan 0.000 0.518 17 V N 1.231 121.142 119.914 -0.005 0.000 2.711 17 V HA 0.388 4.508 4.120 -0.001 0.000 0.304 17 V C -0.715 175.373 176.094 -0.010 0.000 1.097 17 V CA -0.945 61.324 62.300 -0.051 0.000 0.906 17 V CB 1.775 33.555 31.823 -0.071 0.000 1.015 17 V HN 0.099 nan 8.190 nan 0.000 0.427 18 M N 4.392 124.007 119.600 0.025 0.000 2.520 18 M HA 0.620 5.099 4.480 -0.001 0.000 0.283 18 M C -0.972 175.401 176.300 0.122 0.000 1.237 18 M CA -0.553 54.785 55.300 0.063 0.000 0.885 18 M CB 2.745 35.357 32.600 0.020 0.000 1.727 18 M HN 0.380 nan 8.290 nan 0.000 0.468 19 M N 1.934 121.559 119.600 0.042 0.000 2.180 19 M HA 0.340 4.820 4.480 -0.001 0.000 0.358 19 M C -0.228 176.064 176.300 -0.012 0.000 1.233 19 M CA -0.313 54.913 55.300 -0.123 0.000 1.114 19 M CB 0.763 33.114 32.600 -0.416 0.000 1.594 19 M HN 0.546 nan 8.290 nan 0.000 0.467 20 K N 1.698 122.114 120.400 0.027 0.000 2.440 20 K HA -0.085 4.235 4.320 -0.001 0.000 0.270 20 K C 0.862 177.563 176.600 0.168 0.000 0.980 20 K CA 0.085 56.434 56.287 0.104 0.000 0.953 20 K CB 0.580 33.134 32.500 0.089 0.000 0.925 20 K HN 0.421 nan 8.250 nan 0.000 0.497 21 K N 2.140 122.615 120.400 0.125 0.000 2.103 21 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 21 K C 1.087 177.718 176.600 0.051 0.000 1.048 21 K CA 1.868 58.218 56.287 0.105 0.000 0.930 21 K CB 0.010 32.551 32.500 0.069 0.000 0.716 21 K HN 0.651 nan 8.250 nan 0.000 0.444 22 N N 0.331 119.044 118.700 0.022 0.000 2.320 22 N HA -0.074 4.666 4.740 -0.001 0.000 0.237 22 N C 0.961 176.411 175.510 -0.099 0.000 1.129 22 N CA 0.054 53.069 53.050 -0.058 0.000 0.854 22 N CB -0.581 37.891 38.487 -0.026 0.000 1.083 22 N HN 0.472 nan 8.380 nan 0.000 0.504 23 H N 0.519 119.558 119.070 -0.052 0.000 2.426 23 H HA -0.093 4.462 4.556 -0.001 0.000 0.298 23 H C 0.457 175.735 175.328 -0.083 0.000 1.107 23 H CA 1.338 57.329 56.048 -0.095 0.000 1.298 23 H CB -0.267 29.401 29.762 -0.157 0.000 1.377 23 H HN 0.325 nan 8.280 nan 0.000 0.519 24 E N 0.129 119.967 120.200 -0.603 0.000 2.333 24 E HA -0.073 4.276 4.350 -0.001 0.000 0.198 24 E C 1.591 178.104 176.600 -0.145 0.000 1.007 24 E CA 0.723 56.927 56.400 -0.328 0.000 0.845 24 E CB 0.103 29.583 29.700 -0.366 0.000 0.766 24 E HN 0.429 nan 8.360 nan 0.000 0.507 25 M N 0.037 119.564 119.600 -0.122 0.000 2.371 25 M HA 0.207 4.686 4.480 -0.001 0.000 0.246 25 M C 0.362 176.639 176.300 -0.039 0.000 1.103 25 M CA 0.410 55.670 55.300 -0.067 0.000 1.010 25 M CB 0.096 32.661 32.600 -0.058 0.000 1.457 25 M HN -0.008 nan 8.290 nan 0.000 0.486 26 L N 0.192 121.395 121.223 -0.034 0.000 2.299 26 L HA 0.519 4.859 4.340 -0.001 0.000 0.268 26 L C -0.210 176.651 176.870 -0.015 0.000 1.012 26 L CA -0.910 53.920 54.840 -0.017 0.000 0.816 26 L CB 1.464 43.518 42.059 -0.008 0.000 1.355 26 L HN 0.046 nan 8.230 nan 0.000 0.457 27 E N -1.091 119.103 120.200 -0.009 0.000 2.408 27 E HA 0.695 5.045 4.350 -0.001 0.000 0.275 27 E C -0.042 176.562 176.600 0.006 0.000 0.935 27 E CA -0.208 56.189 56.400 -0.005 0.000 0.775 27 E CB 1.373 31.071 29.700 -0.003 0.000 1.277 27 E HN 0.789 nan 8.360 nan 0.000 0.455 28 G N 2.026 110.839 108.800 0.021 0.000 2.582 28 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.288 28 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.288 28 G C 0.532 175.497 174.900 0.108 0.000 1.247 28 G CA 0.448 45.576 45.100 0.046 0.000 0.972 28 G HN 0.632 nan 8.290 nan 0.000 0.557 29 N N 1.505 120.257 118.700 0.088 0.000 2.364 29 N HA -0.044 4.696 4.740 -0.001 0.000 0.183 29 N C 1.856 177.478 175.510 0.186 0.000 1.022 29 N CA 1.525 54.677 53.050 0.171 0.000 0.883 29 N CB -0.246 38.264 38.487 0.037 0.000 0.965 29 N HN 0.600 nan 8.380 nan 0.000 0.438 30 E N 0.762 121.014 120.200 0.087 0.000 2.409 30 E HA -0.067 4.282 4.350 -0.001 0.000 0.198 30 E C 1.594 178.212 176.600 0.031 0.000 1.024 30 E CA 0.283 56.723 56.400 0.065 0.000 0.861 30 E CB -0.128 29.593 29.700 0.034 0.000 0.788 30 E HN 0.449 nan 8.360 nan 0.000 0.521 31 R N -0.392 120.077 120.500 -0.050 0.000 2.189 31 R HA -0.023 4.316 4.340 -0.001 0.000 0.218 31 R C 0.287 176.372 176.300 -0.357 0.000 1.074 31 R CA 0.633 56.584 56.100 -0.247 0.000 0.991 31 R CB 0.048 30.045 30.300 -0.504 0.000 0.883 31 R HN 0.156 nan 8.270 nan 0.000 0.457 32 Y N 0.457 120.779 120.300 0.036 0.000 2.496 32 Y HA 0.292 4.841 4.550 -0.001 0.000 0.331 32 Y C 0.179 176.096 175.900 0.029 0.000 1.140 32 Y CA -1.245 56.864 58.100 0.015 0.000 1.166 32 Y CB 1.295 39.751 38.460 -0.007 0.000 1.249 32 Y HN -0.006 nan 8.280 nan 0.000 0.479 33 E N -0.068 120.230 120.200 0.164 0.000 2.413 33 E HA 0.826 5.175 4.350 -0.001 0.000 0.277 33 E C -0.814 175.645 176.600 -0.235 0.000 0.958 33 E CA -1.267 55.180 56.400 0.078 0.000 0.779 33 E CB 2.583 32.413 29.700 0.216 0.000 1.278 33 E HN 0.918 nan 8.360 nan 0.000 0.456 34 G N 0.035 108.414 108.800 -0.703 0.000 2.339 34 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.381 34 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.381 34 G C -0.567 173.609 174.900 -1.206 0.000 1.400 34 G CA -0.341 43.876 45.100 -1.471 0.000 1.002 34 G HN 0.659 nan 8.290 nan 0.000 0.633 35 Y N -0.104 119.368 120.300 -1.380 0.000 2.081 35 Y HA -0.207 4.343 4.550 -0.000 0.000 0.280 35 Y C 3.038 178.835 175.900 -0.173 0.000 1.163 35 Y CA 3.271 61.059 58.100 -0.522 0.000 1.135 35 Y CB -0.352 38.050 38.460 -0.098 0.000 0.970 35 Y HN 0.585 nan 8.280 nan 0.000 0.498 36 C N -1.038 118.326 119.300 0.106 0.000 2.435 36 C HA -0.103 4.357 4.460 -0.001 0.000 0.279 36 C C 2.750 177.672 174.990 -0.113 0.000 1.321 36 C CA 0.876 59.909 59.018 0.025 0.000 1.752 36 C CB -1.103 26.705 27.740 0.113 0.000 1.959 36 C HN 0.534 nan 8.230 nan 0.000 0.500 37 V N 1.210 121.056 119.914 -0.114 0.000 2.343 37 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 37 V C 2.117 178.188 176.094 -0.038 0.000 1.051 37 V CA 2.187 64.455 62.300 -0.053 0.000 1.036 37 V CB -0.644 31.173 31.823 -0.010 0.000 0.654 37 V HN 0.478 nan 8.190 nan 0.000 0.451 38 D N -0.141 120.221 120.400 -0.063 0.000 2.117 38 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 38 D C 1.982 178.208 176.300 -0.124 0.000 0.982 38 D CA 1.050 55.036 54.000 -0.023 0.000 0.828 38 D CB -0.306 40.536 40.800 0.069 0.000 0.967 38 D HN 0.334 nan 8.370 nan 0.000 0.464 39 L N 1.144 122.212 121.223 -0.259 0.000 2.042 39 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 39 L C 2.127 178.857 176.870 -0.233 0.000 1.076 39 L CA 1.866 56.526 54.840 -0.300 0.000 0.749 39 L CB -0.857 40.934 42.059 -0.447 0.000 0.893 39 L HN -0.024 nan 8.230 nan 0.000 0.432 40 A N -0.466 122.213 122.820 -0.236 0.000 1.908 40 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 40 A C 2.467 179.810 177.584 -0.402 0.000 1.181 40 A CA 2.033 53.870 52.037 -0.332 0.000 0.627 40 A CB -1.238 17.559 19.000 -0.339 0.000 0.818 40 A HN 0.604 nan 8.150 nan 0.000 0.445 41 A N -0.690 122.027 122.820 -0.172 0.000 1.902 41 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 41 A C 1.994 179.521 177.584 -0.095 0.000 1.181 41 A CA 1.747 53.770 52.037 -0.023 0.000 0.623 41 A CB -0.410 18.640 19.000 0.083 0.000 0.818 41 A HN 0.453 nan 8.150 nan 0.000 0.443 42 E N -0.111 120.033 120.200 -0.094 0.000 2.072 42 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 42 E C 2.085 178.660 176.600 -0.041 0.000 0.985 42 E CA 0.783 57.156 56.400 -0.045 0.000 0.801 42 E CB -0.323 29.371 29.700 -0.009 0.000 0.750 42 E HN 0.551 nan 8.360 nan 0.000 0.452 43 I N 1.089 121.584 120.570 -0.125 0.000 2.142 43 I HA -0.221 3.948 4.170 -0.001 0.000 0.240 43 I C 2.439 178.356 176.117 -0.332 0.000 1.078 43 I CA 1.141 62.362 61.300 -0.132 0.000 1.343 43 I CB -1.460 36.470 38.000 -0.116 0.000 1.046 43 I HN -0.048 nan 8.210 nan 0.000 0.405 44 A N 0.726 123.194 122.820 -0.587 0.000 1.908 44 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 44 A C 2.470 179.663 177.584 -0.652 0.000 1.181 44 A CA 2.100 53.455 52.037 -1.137 0.000 0.627 44 A CB -0.636 17.941 19.000 -0.706 0.000 0.818 44 A HN 0.414 nan 8.150 nan 0.000 0.445 45 K N -1.355 118.845 120.400 -0.333 0.000 2.002 45 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 45 K C 2.055 178.490 176.600 -0.275 0.000 1.048 45 K CA 1.622 57.755 56.287 -0.258 0.000 0.930 45 K CB -0.348 32.011 32.500 -0.236 0.000 0.714 45 K HN 0.639 nan 8.250 nan 0.000 0.438 46 H N -0.364 118.605 119.070 -0.169 0.000 2.389 46 H HA -0.082 4.474 4.556 -0.001 0.000 0.299 46 H C 2.193 177.458 175.328 -0.105 0.000 1.081 46 H CA 1.562 57.544 56.048 -0.110 0.000 1.345 46 H CB -0.128 29.585 29.762 -0.082 0.000 1.393 46 H HN 0.351 nan 8.280 nan 0.000 0.520 47 C N -0.140 119.126 119.300 -0.057 0.000 2.539 47 C HA 0.214 4.674 4.460 -0.001 0.000 0.268 47 C C 1.517 176.498 174.990 -0.016 0.000 1.395 47 C CA 0.587 59.602 59.018 -0.005 0.000 1.757 47 C CB -0.739 27.058 27.740 0.095 0.000 1.851 47 C HN 0.794 nan 8.230 nan 0.000 0.545 48 G N 1.707 110.416 108.800 -0.151 0.000 2.353 48 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.294 48 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.294 48 G C -0.425 174.506 174.900 0.052 0.000 1.077 48 G CA 0.440 45.500 45.100 -0.066 0.000 1.098 48 G HN 0.796 nan 8.290 nan 0.000 0.511 49 F N -1.888 118.096 119.950 0.058 0.000 2.626 49 F HA 0.863 5.389 4.527 -0.001 0.000 0.311 49 F C -0.404 175.477 175.800 0.134 0.000 1.088 49 F CA -2.706 55.338 58.000 0.074 0.000 0.949 49 F CB 1.398 40.435 39.000 0.062 0.000 1.322 49 F HN 0.164 nan 8.300 nan 0.000 0.461 50 K N 1.835 122.508 120.400 0.455 0.000 2.118 50 K HA 0.546 4.866 4.320 -0.001 0.000 0.267 50 K C -1.726 175.142 176.600 0.447 0.000 0.991 50 K CA -0.479 55.993 56.287 0.309 0.000 0.916 50 K CB 1.244 33.816 32.500 0.119 0.000 1.041 50 K HN 0.885 nan 8.250 nan 0.000 0.455 51 Y N -0.387 120.043 120.300 0.217 0.000 2.625 51 Y HA 0.477 5.026 4.550 -0.001 0.000 0.338 51 Y C -1.592 174.357 175.900 0.082 0.000 1.123 51 Y CA -1.270 56.926 58.100 0.161 0.000 1.046 51 Y CB 1.314 39.943 38.460 0.282 0.000 1.299 51 Y HN 0.434 nan 8.280 nan 0.000 0.464 52 K N 2.958 123.421 120.400 0.106 0.000 2.463 52 K HA 0.516 4.835 4.320 -0.001 0.000 0.255 52 K C -1.818 174.849 176.600 0.111 0.000 0.942 52 K CA -0.627 55.672 56.287 0.021 0.000 0.814 52 K CB 1.255 33.759 32.500 0.007 0.000 1.122 52 K HN 0.913 nan 8.250 nan 0.000 0.425 53 L N 4.388 125.668 121.223 0.095 0.000 2.313 53 L HA 0.235 4.575 4.340 -0.001 0.000 0.282 53 L C 0.391 177.217 176.870 -0.072 0.000 1.092 53 L CA -0.180 54.670 54.840 0.017 0.000 0.831 53 L CB 0.973 42.999 42.059 -0.054 0.000 1.159 53 L HN 0.773 nan 8.230 nan 0.000 0.442 54 T N 0.973 115.469 114.554 -0.097 0.000 2.908 54 T HA 0.617 4.966 4.350 -0.001 0.000 0.290 54 T C -0.363 174.247 174.700 -0.149 0.000 1.034 54 T CA -0.898 61.148 62.100 -0.090 0.000 1.010 54 T CB 2.080 70.920 68.868 -0.047 0.000 1.068 54 T HN 0.149 nan 8.240 nan 0.000 0.481 55 I N 2.883 123.381 120.570 -0.120 0.000 2.321 55 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 55 I C 0.882 176.936 176.117 -0.106 0.000 0.998 55 I CA -1.270 59.949 61.300 -0.136 0.000 1.227 55 I CB 1.094 39.042 38.000 -0.087 0.000 1.368 55 I HN 0.691 nan 8.210 nan 0.000 0.466 56 V N 7.869 127.699 119.914 -0.140 0.000 2.583 56 V HA -0.025 4.094 4.120 -0.001 0.000 0.302 56 V C 1.657 177.702 176.094 -0.080 0.000 1.033 56 V CA 1.087 63.317 62.300 -0.117 0.000 1.194 56 V CB 0.719 32.439 31.823 -0.171 0.000 0.879 56 V HN 1.044 nan 8.190 nan 0.000 0.482 57 G N 5.332 114.105 108.800 -0.047 0.000 2.476 57 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 57 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 57 G C 0.928 175.815 174.900 -0.021 0.000 1.164 57 G CA 1.018 46.102 45.100 -0.027 0.000 0.768 57 G HN 1.042 nan 8.290 nan 0.000 0.560 58 D N -0.519 119.871 120.400 -0.016 0.000 2.349 58 D HA 0.220 4.860 4.640 -0.001 0.000 0.224 58 D C 1.728 178.024 176.300 -0.008 0.000 1.029 58 D CA 0.681 54.680 54.000 -0.002 0.000 0.879 58 D CB -0.717 40.093 40.800 0.017 0.000 0.906 58 D HN 0.594 nan 8.370 nan 0.000 0.528 59 G N 0.131 108.904 108.800 -0.046 0.000 2.225 59 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.267 59 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.267 59 G C 0.142 175.011 174.900 -0.052 0.000 1.024 59 G CA 0.424 45.486 45.100 -0.064 0.000 0.784 59 G HN 0.368 nan 8.290 nan 0.000 0.507 60 K N -1.911 118.457 120.400 -0.054 0.000 2.280 60 K HA 0.659 4.978 4.320 -0.001 0.000 0.234 60 K C 0.668 177.215 176.600 -0.087 0.000 1.028 60 K CA -0.898 55.422 56.287 0.055 0.000 0.882 60 K CB 0.871 33.441 32.500 0.117 0.000 1.194 60 K HN 0.133 nan 8.250 nan 0.000 0.458 61 W N -0.180 121.155 121.300 0.058 0.000 2.846 61 W HA 0.253 4.912 4.660 -0.001 0.000 0.273 61 W C 0.477 177.054 176.519 0.097 0.000 1.081 61 W CA 0.511 57.890 57.345 0.057 0.000 1.692 61 W CB 0.297 29.785 29.460 0.048 0.000 1.106 61 W HN 0.708 nan 8.180 nan 0.000 0.577 62 G N -0.224 108.808 108.800 0.387 0.000 3.163 62 G HA2 0.505 4.464 3.960 -0.001 0.000 0.266 62 G HA3 0.505 4.464 3.960 -0.001 0.000 0.266 62 G C -1.679 173.488 174.900 0.445 0.000 3.692 62 G CA -0.151 45.178 45.100 0.382 0.000 0.490 62 G HN 0.308 nan 8.290 nan 0.000 0.318 63 A N 1.954 124.978 122.820 0.340 0.000 2.475 63 A HA 0.933 5.252 4.320 -0.001 0.000 0.301 63 A C -0.354 177.075 177.584 -0.258 0.000 1.059 63 A CA -0.906 51.184 52.037 0.087 0.000 0.710 63 A CB 1.859 20.890 19.000 0.052 0.000 1.288 63 A HN 0.736 nan 8.150 nan 0.000 0.408 64 R N 1.525 121.549 120.500 -0.793 0.000 2.346 64 R HA 0.258 4.598 4.340 -0.001 0.000 0.311 64 R C -1.029 174.994 176.300 -0.461 0.000 0.983 64 R CA -0.514 54.984 56.100 -1.003 0.000 0.880 64 R CB 0.886 30.145 30.300 -1.734 0.000 1.100 64 R HN 0.857 nan 8.270 nan 0.000 0.453 65 D N 3.363 123.585 120.400 -0.297 0.000 2.383 65 D HA 0.013 4.652 4.640 -0.001 0.000 0.252 65 D C 0.719 176.925 176.300 -0.156 0.000 1.166 65 D CA 0.236 54.137 54.000 -0.165 0.000 0.879 65 D CB 1.576 42.316 40.800 -0.099 0.000 1.164 65 D HN 0.701 nan 8.370 nan 0.000 0.462 66 A N 4.731 127.481 122.820 -0.117 0.000 1.978 66 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 66 A C 1.619 179.166 177.584 -0.063 0.000 1.170 66 A CA 1.343 53.326 52.037 -0.089 0.000 0.636 66 A CB 0.003 18.966 19.000 -0.062 0.000 0.810 66 A HN 0.658 nan 8.150 nan 0.000 0.448 67 D N -0.751 119.617 120.400 -0.053 0.000 2.154 67 D HA -0.088 4.551 4.640 -0.001 0.000 0.211 67 D C 2.278 178.558 176.300 -0.034 0.000 0.977 67 D CA 2.186 56.165 54.000 -0.036 0.000 0.869 67 D CB -0.861 39.921 40.800 -0.029 0.000 1.022 67 D HN 0.581 nan 8.370 nan 0.000 0.461 68 T N -1.279 113.252 114.554 -0.039 0.000 3.023 68 T HA -0.004 4.346 4.350 -0.001 0.000 0.266 68 T C 0.935 175.618 174.700 -0.028 0.000 1.093 68 T CA 0.474 62.556 62.100 -0.030 0.000 1.129 68 T CB -0.003 68.846 68.868 -0.031 0.000 0.899 68 T HN 0.133 nan 8.240 nan 0.000 0.491 69 K N 0.374 120.736 120.400 -0.064 0.000 3.281 69 K HA -0.121 4.199 4.320 -0.001 0.000 0.295 69 K C -0.454 176.112 176.600 -0.057 0.000 1.233 69 K CA 0.472 56.707 56.287 -0.086 0.000 0.866 69 K CB -2.153 30.336 32.500 -0.018 0.000 1.265 69 K HN 0.552 nan 8.250 nan 0.000 0.482 70 I N 0.482 121.027 120.570 -0.041 0.000 2.396 70 I HA 0.183 4.353 4.170 -0.001 0.000 0.292 70 I C 0.462 176.615 176.117 0.060 0.000 0.999 70 I CA -0.561 60.801 61.300 0.104 0.000 1.310 70 I CB 0.542 38.569 38.000 0.046 0.000 1.404 70 I HN 0.001 nan 8.210 nan 0.000 0.496 71 W N 6.039 127.516 121.300 0.296 0.000 2.322 71 W HA 0.220 4.880 4.660 -0.000 0.000 0.307 71 W C 0.429 177.074 176.519 0.210 0.000 1.220 71 W CA -0.220 57.233 57.345 0.181 0.000 1.210 71 W CB 0.585 30.069 29.460 0.039 0.000 1.223 71 W HN 0.500 nan 8.180 nan 0.000 0.511 72 N N 1.950 120.842 118.700 0.319 0.000 2.538 72 N HA 0.767 5.507 4.740 -0.001 0.000 0.292 72 N C 0.678 176.319 175.510 0.218 0.000 1.262 72 N CA 0.175 53.359 53.050 0.223 0.000 0.976 72 N CB 0.057 38.623 38.487 0.133 0.000 1.161 72 N HN 0.685 nan 8.380 nan 0.000 0.598 73 G N -0.768 108.111 108.800 0.131 0.000 2.601 73 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.261 73 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.261 73 G C 0.651 175.569 174.900 0.030 0.000 1.289 73 G CA 0.541 45.681 45.100 0.066 0.000 0.920 73 G HN 0.672 nan 8.290 nan 0.000 0.571 74 M N -0.597 118.982 119.600 -0.036 0.000 2.175 74 M HA -0.071 4.409 4.480 -0.001 0.000 0.264 74 M C 2.770 179.040 176.300 -0.050 0.000 1.063 74 M CA 1.852 57.111 55.300 -0.069 0.000 1.119 74 M CB -0.502 32.023 32.600 -0.124 0.000 1.377 74 M HN 0.359 nan 8.290 nan 0.000 0.415 75 V N 0.394 120.302 119.914 -0.010 0.000 2.343 75 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 75 V C 2.593 178.612 176.094 -0.126 0.000 1.051 75 V CA 2.242 64.477 62.300 -0.109 0.000 1.036 75 V CB -1.604 30.183 31.823 -0.060 0.000 0.654 75 V HN 0.628 nan 8.190 nan 0.000 0.451 76 G N -0.749 108.091 108.800 0.066 0.000 2.422 76 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 76 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 76 G C 1.459 176.410 174.900 0.085 0.000 1.146 76 G CA 0.785 45.971 45.100 0.143 0.000 0.769 76 G HN 0.568 nan 8.290 nan 0.000 0.547 77 E N -0.131 120.100 120.200 0.052 0.000 2.204 77 E HA -0.025 4.325 4.350 -0.001 0.000 0.195 77 E C 2.513 179.086 176.600 -0.046 0.000 0.990 77 E CA 0.399 56.818 56.400 0.030 0.000 0.821 77 E CB -0.096 29.599 29.700 -0.007 0.000 0.750 77 E HN 0.433 nan 8.360 nan 0.000 0.477 78 L N 0.060 121.206 121.223 -0.127 0.000 2.068 78 L HA -0.105 4.234 4.340 -0.001 0.000 0.204 78 L C 2.450 179.174 176.870 -0.243 0.000 1.076 78 L CA 0.426 55.159 54.840 -0.179 0.000 0.753 78 L CB -0.315 41.609 42.059 -0.225 0.000 0.910 78 L HN -0.003 nan 8.230 nan 0.000 0.439 79 V N -0.765 118.921 119.914 -0.381 0.000 2.392 79 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 79 V C 1.679 177.441 176.094 -0.554 0.000 1.059 79 V CA 1.886 63.841 62.300 -0.575 0.000 1.051 79 V CB -0.633 30.659 31.823 -0.885 0.000 0.658 79 V HN 0.414 nan 8.190 nan 0.000 0.455 80 Y N -0.276 119.999 120.300 -0.041 0.000 2.468 80 Y HA 0.453 5.002 4.550 -0.001 0.000 0.268 80 Y C 1.754 177.636 175.900 -0.031 0.000 1.177 80 Y CA 0.324 58.413 58.100 -0.019 0.000 1.265 80 Y CB 0.212 38.675 38.460 0.006 0.000 1.103 80 Y HN 0.312 nan 8.280 nan 0.000 0.522 81 G N 0.532 109.343 108.800 0.018 0.000 2.147 81 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.244 81 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.244 81 G C 1.017 175.922 174.900 0.008 0.000 1.005 81 G CA 0.479 45.579 45.100 -0.001 0.000 0.713 81 G HN 0.279 nan 8.290 nan 0.000 0.515 82 K N -0.126 120.287 120.400 0.021 0.000 2.243 82 K HA 0.608 4.928 4.320 -0.001 0.000 0.201 82 K C 1.382 177.971 176.600 -0.019 0.000 1.051 82 K CA 1.444 57.738 56.287 0.012 0.000 0.970 82 K CB 0.274 32.795 32.500 0.034 0.000 0.755 82 K HN 1.060 nan 8.250 nan 0.000 0.465 83 A N -0.239 122.557 122.820 -0.040 0.000 2.515 83 A HA 0.455 4.774 4.320 -0.001 0.000 0.296 83 A C -0.545 176.988 177.584 -0.084 0.000 1.094 83 A CA -0.652 51.348 52.037 -0.061 0.000 0.718 83 A CB 1.095 20.054 19.000 -0.068 0.000 1.307 83 A HN 0.014 nan 8.150 nan 0.000 0.408 84 D N -0.191 120.150 120.400 -0.098 0.000 2.338 84 D HA 0.197 4.837 4.640 -0.001 0.000 0.208 84 D C 0.121 176.338 176.300 -0.138 0.000 0.997 84 D CA 1.146 55.070 54.000 -0.126 0.000 0.880 84 D CB 0.777 41.483 40.800 -0.157 0.000 0.980 84 D HN 0.470 nan 8.370 nan 0.000 0.509 85 I N -0.254 120.240 120.570 -0.125 0.000 2.842 85 I HA 0.452 4.621 4.170 -0.001 0.000 0.297 85 I C -2.033 174.029 176.117 -0.093 0.000 1.380 85 I CA -0.850 60.383 61.300 -0.112 0.000 1.018 85 I CB 2.202 40.135 38.000 -0.113 0.000 1.311 85 I HN -0.199 nan 8.210 nan 0.000 0.439 86 A N 7.807 130.579 122.820 -0.080 0.000 2.318 86 A HA 0.795 5.115 4.320 -0.001 0.000 0.317 86 A C -1.073 176.496 177.584 -0.024 0.000 1.159 86 A CA -0.439 51.557 52.037 -0.067 0.000 0.799 86 A CB 0.749 19.707 19.000 -0.070 0.000 1.194 86 A HN 0.578 nan 8.150 nan 0.000 0.479 87 I N 2.517 123.056 120.570 -0.052 0.000 2.495 87 I HA 0.598 4.767 4.170 -0.001 0.000 0.277 87 I C 0.192 176.283 176.117 -0.042 0.000 1.045 87 I CA 0.103 61.374 61.300 -0.047 0.000 1.135 87 I CB 1.247 39.180 38.000 -0.112 0.000 1.241 87 I HN 0.806 nan 8.210 nan 0.000 0.469 88 A N 7.419 130.267 122.820 0.047 0.000 2.564 88 A HA 0.716 5.035 4.320 -0.001 0.000 0.291 88 A C -2.822 174.814 177.584 0.087 0.000 1.102 88 A CA -0.983 51.067 52.037 0.022 0.000 0.660 88 A CB 1.364 20.299 19.000 -0.109 0.000 1.283 88 A HN 0.329 nan 8.150 nan 0.000 0.430 89 P HA 0.244 nan 4.420 nan 0.000 0.235 89 P C -0.805 176.063 177.300 -0.719 0.000 1.765 89 P CA 0.194 62.647 63.100 -1.078 0.000 1.034 89 P CB -0.358 30.212 31.700 -1.883 0.000 1.984 90 L N 2.819 123.975 121.223 -0.113 0.000 2.268 90 L HA 0.270 4.609 4.340 -0.001 0.000 0.289 90 L C 0.175 177.133 176.870 0.146 0.000 1.064 90 L CA 0.146 55.093 54.840 0.177 0.000 0.824 90 L CB 0.404 42.683 42.059 0.367 0.000 1.202 90 L HN 0.008 nan 8.230 nan 0.000 0.433 91 T N 6.325 120.957 114.554 0.131 0.000 2.902 91 T HA 0.219 4.569 4.350 -0.001 0.000 0.301 91 T C 0.654 175.257 174.700 -0.162 0.000 1.012 91 T CA 0.148 62.291 62.100 0.071 0.000 1.151 91 T CB -0.086 68.806 68.868 0.041 0.000 0.946 91 T HN 0.382 nan 8.240 nan 0.000 0.542 92 I N 4.804 125.105 120.570 -0.448 0.000 2.406 92 I HA 0.157 4.327 4.170 -0.001 0.000 0.293 92 I C 1.130 177.060 176.117 -0.312 0.000 1.101 92 I CA -0.134 60.677 61.300 -0.815 0.000 1.334 92 I CB -0.150 37.361 38.000 -0.815 0.000 1.421 92 I HN 0.703 nan 8.210 nan 0.000 0.513 93 T N 2.623 117.118 114.554 -0.098 0.000 2.916 93 T HA 0.322 4.672 4.350 -0.001 0.000 0.292 93 T C 0.633 175.392 174.700 0.098 0.000 1.055 93 T CA -0.906 61.206 62.100 0.021 0.000 1.009 93 T CB 2.122 71.036 68.868 0.077 0.000 1.118 93 T HN 0.356 nan 8.240 nan 0.000 0.497 94 L N 2.616 123.882 121.223 0.072 0.000 1.990 94 L HA -0.048 4.292 4.340 -0.001 0.000 0.213 94 L C 2.576 179.524 176.870 0.129 0.000 1.072 94 L CA 2.125 57.015 54.840 0.084 0.000 0.755 94 L CB -1.003 41.089 42.059 0.055 0.000 0.889 94 L HN 0.708 nan 8.230 nan 0.000 0.432 95 V N -0.188 119.821 119.914 0.158 0.000 2.392 95 V HA -0.335 3.785 4.120 -0.001 0.000 0.249 95 V C 2.782 179.054 176.094 0.296 0.000 1.059 95 V CA 2.335 64.781 62.300 0.244 0.000 1.051 95 V CB -0.378 31.604 31.823 0.265 0.000 0.658 95 V HN 0.610 nan 8.190 nan 0.000 0.455 96 R N -0.487 120.165 120.500 0.253 0.000 2.093 96 R HA -0.100 4.240 4.340 -0.001 0.000 0.224 96 R C 2.271 178.577 176.300 0.008 0.000 1.101 96 R CA 1.337 57.496 56.100 0.099 0.000 0.979 96 R CB -0.325 30.154 30.300 0.299 0.000 0.877 96 R HN 0.547 nan 8.270 nan 0.000 0.441 97 E N 1.490 121.814 120.200 0.205 0.000 2.209 97 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 97 E C 1.243 177.850 176.600 0.011 0.000 0.993 97 E CA 1.391 57.891 56.400 0.166 0.000 0.819 97 E CB 0.078 29.904 29.700 0.210 0.000 0.745 97 E HN 0.325 nan 8.360 nan 0.000 0.477 98 E N -0.830 119.375 120.200 0.008 0.000 2.274 98 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 98 E C 1.820 178.361 176.600 -0.098 0.000 0.996 98 E CA 1.227 57.621 56.400 -0.010 0.000 0.840 98 E CB 0.258 29.993 29.700 0.059 0.000 0.772 98 E HN 0.398 nan 8.360 nan 0.000 0.491 99 V N -1.572 118.194 119.914 -0.248 0.000 3.570 99 V HA 0.214 4.333 4.120 -0.001 0.000 0.257 99 V C 0.538 176.372 176.094 -0.433 0.000 1.272 99 V CA -0.300 61.758 62.300 -0.404 0.000 1.079 99 V CB -0.176 31.166 31.823 -0.802 0.000 0.829 99 V HN 0.084 nan 8.190 nan 0.000 0.454 100 I N -2.562 117.750 120.570 -0.431 0.000 3.239 100 I HA 0.794 4.963 4.170 -0.001 0.000 0.314 100 I C -1.365 174.535 176.117 -0.363 0.000 1.126 100 I CA -1.144 59.900 61.300 -0.427 0.000 0.973 100 I CB 1.268 38.936 38.000 -0.553 0.000 1.252 100 I HN -0.217 nan 8.210 nan 0.000 0.463 101 D N 1.770 121.981 120.400 -0.315 0.000 2.177 101 D HA 0.493 5.132 4.640 -0.001 0.000 0.247 101 D C -1.262 174.904 176.300 -0.224 0.000 1.063 101 D CA 0.364 54.251 54.000 -0.189 0.000 0.867 101 D CB 1.346 42.084 40.800 -0.104 0.000 1.168 101 D HN 0.395 nan 8.370 nan 0.000 0.445 102 F N 0.580 120.517 119.950 -0.023 0.000 2.480 102 F HA 0.229 4.755 4.527 -0.001 0.000 0.329 102 F C 1.197 177.010 175.800 0.022 0.000 1.091 102 F CA -0.814 57.189 58.000 0.006 0.000 0.972 102 F CB 1.558 40.562 39.000 0.005 0.000 1.150 102 F HN 0.185 nan 8.300 nan 0.000 0.467 103 S N 2.542 118.424 115.700 0.302 0.000 2.655 103 S HA 0.409 4.879 4.470 -0.001 0.000 0.265 103 S C -0.144 174.550 174.600 0.156 0.000 1.240 103 S CA -1.095 57.219 58.200 0.189 0.000 0.986 103 S CB 0.854 64.170 63.200 0.193 0.000 0.985 103 S HN 0.380 nan 8.310 nan 0.000 0.562 104 K N 1.078 121.538 120.400 0.100 0.000 2.286 104 K HA 0.274 4.594 4.320 -0.001 0.000 0.256 104 K C -2.544 174.087 176.600 0.052 0.000 0.999 104 K CA -1.707 54.610 56.287 0.050 0.000 0.908 104 K CB -0.710 31.811 32.500 0.035 0.000 0.981 104 K HN 0.452 nan 8.250 nan 0.000 0.500 105 P HA -0.052 nan 4.420 nan 0.000 0.264 105 P C 0.126 177.431 177.300 0.008 0.000 1.193 105 P CA 0.287 63.325 63.100 -0.104 0.000 0.763 105 P CB 0.055 31.651 31.700 -0.173 0.000 0.810 106 F N 1.653 121.650 119.950 0.077 0.000 2.721 106 F HA 0.516 5.042 4.527 -0.001 0.000 0.301 106 F C 0.341 176.215 175.800 0.123 0.000 1.096 106 F CA -0.229 57.841 58.000 0.118 0.000 1.308 106 F CB 0.092 39.201 39.000 0.181 0.000 1.086 106 F HN 0.110 nan 8.300 nan 0.000 0.587 107 M N 0.571 120.026 119.600 -0.242 0.000 2.365 107 M HA 0.480 4.959 4.480 -0.001 0.000 0.287 107 M C -1.549 174.517 176.300 -0.390 0.000 1.154 107 M CA -0.281 54.885 55.300 -0.223 0.000 0.941 107 M CB 2.088 34.583 32.600 -0.175 0.000 1.704 107 M HN -0.115 nan 8.290 nan 0.000 0.479 108 S N 5.318 120.837 115.700 -0.301 0.000 2.489 108 S HA 0.875 5.345 4.470 -0.001 0.000 0.291 108 S C -0.972 173.419 174.600 -0.349 0.000 1.151 108 S CA -0.784 57.231 58.200 -0.309 0.000 1.082 108 S CB 1.251 64.334 63.200 -0.196 0.000 1.019 108 S HN 0.573 nan 8.310 nan 0.000 0.492 109 L N 0.010 121.000 121.223 -0.388 0.000 2.816 109 L HA 1.059 5.398 4.340 -0.001 0.000 0.262 109 L C -0.356 176.336 176.870 -0.298 0.000 1.106 109 L CA -0.819 53.812 54.840 -0.349 0.000 0.973 109 L CB 0.844 42.619 42.059 -0.473 0.000 1.570 109 L HN 0.770 nan 8.230 nan 0.000 0.379 110 G N -0.306 108.336 108.800 -0.263 0.000 2.601 110 G HA2 0.562 4.521 3.960 -0.001 0.000 0.291 110 G HA3 0.562 4.521 3.960 -0.001 0.000 0.291 110 G C -1.455 173.282 174.900 -0.271 0.000 1.456 110 G CA -0.803 44.133 45.100 -0.274 0.000 0.804 110 G HN 0.631 nan 8.290 nan 0.000 0.499 111 I N 1.711 122.059 120.570 -0.369 0.000 2.588 111 I HA 0.335 4.505 4.170 -0.001 0.000 0.283 111 I C 0.921 176.891 176.117 -0.245 0.000 1.119 111 I CA 0.285 61.377 61.300 -0.347 0.000 1.419 111 I CB 1.105 38.764 38.000 -0.568 0.000 1.394 111 I HN 0.617 nan 8.210 nan 0.000 0.562 112 S N 6.313 121.913 115.700 -0.167 0.000 2.732 112 S HA 0.719 5.189 4.470 -0.001 0.000 0.293 112 S C -0.720 173.820 174.600 -0.100 0.000 1.159 112 S CA -0.973 57.161 58.200 -0.111 0.000 0.847 112 S CB 1.835 64.991 63.200 -0.074 0.000 1.169 112 S HN 0.399 nan 8.310 nan 0.000 0.501 113 I N 1.336 121.865 120.570 -0.069 0.000 2.404 113 I HA 0.418 4.587 4.170 -0.001 0.000 0.293 113 I C -0.418 175.680 176.117 -0.033 0.000 0.992 113 I CA -0.503 60.756 61.300 -0.068 0.000 1.149 113 I CB 1.744 39.705 38.000 -0.066 0.000 1.315 113 I HN 0.606 nan 8.210 nan 0.000 0.446 114 M N 8.457 128.049 119.600 -0.013 0.000 2.227 114 M HA 0.633 5.113 4.480 -0.001 0.000 0.335 114 M C -1.191 175.146 176.300 0.062 0.000 1.053 114 M CA -0.522 54.812 55.300 0.057 0.000 0.973 114 M CB 1.355 34.044 32.600 0.147 0.000 1.623 114 M HN 0.620 nan 8.290 nan 0.000 0.434 115 I N 0.864 121.466 120.570 0.053 0.000 2.934 115 I HA 0.588 4.758 4.170 -0.001 0.000 0.306 115 I C -1.155 174.998 176.117 0.060 0.000 1.110 115 I CA -1.141 60.188 61.300 0.047 0.000 1.019 115 I CB 2.051 40.062 38.000 0.018 0.000 1.227 115 I HN 0.676 nan 8.210 nan 0.000 0.434 116 K N 3.015 123.453 120.400 0.064 0.000 2.270 116 K HA 0.279 4.599 4.320 -0.001 0.000 0.276 116 K C -0.352 176.273 176.600 0.041 0.000 1.023 116 K CA -0.471 55.851 56.287 0.057 0.000 0.955 116 K CB 0.811 33.348 32.500 0.062 0.000 0.975 116 K HN 0.588 nan 8.250 nan 0.000 0.471 117 K N 1.568 121.989 120.400 0.035 0.000 2.550 117 K HA -0.078 4.241 4.320 -0.001 0.000 0.280 117 K C 0.806 177.421 176.600 0.024 0.000 0.987 117 K CA 1.242 57.545 56.287 0.026 0.000 1.048 117 K CB 0.236 32.751 32.500 0.024 0.000 0.879 117 K HN 0.975 nan 8.250 nan 0.000 0.491 118 G N 2.018 110.830 108.800 0.019 0.000 2.232 118 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.226 118 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.226 118 G C 0.204 175.113 174.900 0.016 0.000 0.996 118 G CA -0.038 45.072 45.100 0.016 0.000 0.626 118 G HN 0.581 nan 8.290 nan 0.000 0.509 119 T N 3.519 118.084 114.554 0.018 0.000 2.853 119 T HA 0.439 4.788 4.350 -0.001 0.000 0.298 119 T C -1.922 172.780 174.700 0.005 0.000 0.978 119 T CA 0.128 62.237 62.100 0.015 0.000 1.152 119 T CB 1.399 70.277 68.868 0.017 0.000 0.914 119 T HN 0.127 nan 8.240 nan 0.000 0.539 120 P HA 0.302 nan 4.420 nan 0.000 0.226 120 P C -0.847 176.443 177.300 -0.015 0.000 1.783 120 P CA -0.030 63.067 63.100 -0.004 0.000 0.980 120 P CB -0.260 31.440 31.700 -0.001 0.000 1.967 121 I N 1.183 121.741 120.570 -0.020 0.000 2.607 121 I HA 0.189 4.358 4.170 -0.001 0.000 0.290 121 I C 0.819 176.917 176.117 -0.032 0.000 1.129 121 I CA -0.497 60.780 61.300 -0.038 0.000 1.042 121 I CB 2.403 40.369 38.000 -0.057 0.000 1.242 121 I HN 0.075 nan 8.210 nan 0.000 0.421 122 E N 2.783 122.963 120.200 -0.034 0.000 2.541 122 E HA 0.144 4.494 4.350 -0.001 0.000 0.219 122 E C 0.111 176.695 176.600 -0.026 0.000 0.922 122 E CA 0.053 56.439 56.400 -0.024 0.000 1.095 122 E CB 1.131 30.820 29.700 -0.017 0.000 1.112 122 E HN 0.689 nan 8.360 nan 0.000 0.516 123 S N -1.123 114.555 115.700 -0.037 0.000 2.643 123 S HA 0.604 5.073 4.470 -0.001 0.000 0.270 123 S C 0.584 175.156 174.600 -0.048 0.000 1.166 123 S CA -0.348 57.836 58.200 -0.027 0.000 0.815 123 S CB 1.228 64.422 63.200 -0.011 0.000 1.139 123 S HN -0.030 nan 8.310 nan 0.000 0.472 124 A N 0.361 123.181 122.820 0.002 0.000 1.968 124 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 124 A C 1.903 179.472 177.584 -0.025 0.000 1.169 124 A CA 1.641 53.684 52.037 0.010 0.000 0.638 124 A CB -1.080 18.062 19.000 0.237 0.000 0.812 124 A HN 0.924 nan 8.150 nan 0.000 0.446 125 E N -0.097 120.102 120.200 -0.002 0.000 2.077 125 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 125 E C 1.262 177.826 176.600 -0.060 0.000 0.989 125 E CA 1.314 57.697 56.400 -0.028 0.000 0.800 125 E CB -0.080 29.604 29.700 -0.027 0.000 0.746 125 E HN 0.516 nan 8.360 nan 0.000 0.452 126 D N 0.345 120.703 120.400 -0.069 0.000 2.123 126 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 126 D C 2.018 178.240 176.300 -0.129 0.000 0.992 126 D CA 0.859 54.812 54.000 -0.079 0.000 0.833 126 D CB -0.194 40.564 40.800 -0.070 0.000 0.954 126 D HN 0.226 nan 8.370 nan 0.000 0.455 127 L N 0.786 121.871 121.223 -0.231 0.000 2.017 127 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 127 L C 2.567 179.218 176.870 -0.364 0.000 1.073 127 L CA 1.402 55.977 54.840 -0.441 0.000 0.745 127 L CB -0.632 40.878 42.059 -0.914 0.000 0.894 127 L HN 0.094 nan 8.230 nan 0.000 0.432 128 S N -0.116 115.434 115.700 -0.250 0.000 2.400 128 S HA -0.229 4.240 4.470 -0.001 0.000 0.232 128 S C 1.774 176.368 174.600 -0.010 0.000 1.025 128 S CA 1.134 59.302 58.200 -0.053 0.000 0.993 128 S CB -0.392 62.817 63.200 0.015 0.000 0.808 128 S HN 0.411 nan 8.310 nan 0.000 0.478 129 K N 1.040 121.419 120.400 -0.035 0.000 2.487 129 K HA 0.090 4.409 4.320 -0.001 0.000 0.192 129 K C 0.567 177.163 176.600 -0.007 0.000 1.027 129 K CA 0.344 56.624 56.287 -0.013 0.000 1.054 129 K CB 0.018 32.506 32.500 -0.019 0.000 0.824 129 K HN 0.753 nan 8.250 nan 0.000 0.510 130 Q N -1.855 117.936 119.800 -0.015 0.000 2.693 130 Q HA 0.266 4.605 4.340 -0.001 0.000 0.306 130 Q C 0.244 176.240 176.000 -0.007 0.000 0.969 130 Q CA -0.841 54.961 55.803 -0.001 0.000 0.757 130 Q CB 1.056 29.792 28.738 -0.004 0.000 1.494 130 Q HN -0.037 nan 8.270 nan 0.000 0.459 131 T N -4.758 109.810 114.554 0.023 0.000 3.046 131 T HA 0.153 4.502 4.350 -0.001 0.000 0.270 131 T C 1.035 175.782 174.700 0.077 0.000 0.920 131 T CA 0.491 62.625 62.100 0.057 0.000 0.874 131 T CB 0.077 69.029 68.868 0.141 0.000 1.214 131 T HN 0.505 nan 8.240 nan 0.000 0.536 132 E N 2.348 122.580 120.200 0.054 0.000 2.085 132 E HA 0.012 4.361 4.350 -0.001 0.000 0.194 132 E C 0.295 176.936 176.600 0.068 0.000 0.994 132 E CA 0.995 57.427 56.400 0.053 0.000 0.801 132 E CB -0.473 29.249 29.700 0.037 0.000 0.743 132 E HN 0.731 nan 8.360 nan 0.000 0.453 133 I N 1.566 122.176 120.570 0.067 0.000 2.291 133 I HA 0.284 4.454 4.170 -0.001 0.000 0.290 133 I C 0.104 176.298 176.117 0.128 0.000 1.050 133 I CA -0.671 60.680 61.300 0.085 0.000 1.245 133 I CB 1.049 39.080 38.000 0.052 0.000 1.405 133 I HN 0.112 nan 8.210 nan 0.000 0.478 134 A N 7.257 130.172 122.820 0.159 0.000 2.366 134 A HA 0.537 4.856 4.320 -0.001 0.000 0.249 134 A C -0.800 176.848 177.584 0.107 0.000 1.084 134 A CA 0.157 52.305 52.037 0.185 0.000 0.794 134 A CB 0.255 19.412 19.000 0.262 0.000 1.034 134 A HN 0.716 nan 8.150 nan 0.000 0.491 135 Y N -1.810 118.487 120.300 -0.005 0.000 2.482 135 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 135 Y C -0.057 175.771 175.900 -0.120 0.000 1.091 135 Y CA -0.447 57.481 58.100 -0.287 0.000 1.027 135 Y CB 0.725 39.014 38.460 -0.286 0.000 1.306 135 Y HN 1.097 nan 8.280 nan 0.000 0.446 136 G N 0.516 109.282 108.800 -0.057 0.000 2.682 136 G HA2 0.675 4.635 3.960 -0.001 0.000 0.303 136 G HA3 0.675 4.635 3.960 -0.001 0.000 0.303 136 G C -1.172 173.824 174.900 0.160 0.000 1.341 136 G CA -0.380 44.686 45.100 -0.056 0.000 0.784 136 G HN 1.191 nan 8.290 nan 0.000 0.497 137 T N -2.577 112.122 114.554 0.242 0.000 2.669 137 T HA 0.702 5.052 4.350 -0.001 0.000 0.283 137 T C -0.085 174.968 174.700 0.589 0.000 1.019 137 T CA -0.773 61.591 62.100 0.440 0.000 1.039 137 T CB 0.752 69.836 68.868 0.359 0.000 1.374 137 T HN 0.472 nan 8.240 nan 0.000 0.523 138 L N 1.932 123.456 121.223 0.502 0.000 2.467 138 L HA 0.233 4.573 4.340 -0.001 0.000 0.270 138 L C 1.249 178.343 176.870 0.374 0.000 1.205 138 L CA -0.350 54.721 54.840 0.386 0.000 0.828 138 L CB 0.367 42.577 42.059 0.252 0.000 1.101 138 L HN 0.913 nan 8.230 nan 0.000 0.479 139 D N -0.867 119.687 120.400 0.258 0.000 2.352 139 D HA -0.019 4.620 4.640 -0.001 0.000 0.232 139 D C 0.255 176.577 176.300 0.037 0.000 1.055 139 D CA 0.259 54.306 54.000 0.079 0.000 0.891 139 D CB 0.056 40.869 40.800 0.022 0.000 0.897 139 D HN 0.431 nan 8.370 nan 0.000 0.529 140 S N -2.630 113.128 115.700 0.098 0.000 2.587 140 S HA 0.679 5.148 4.470 -0.001 0.000 0.269 140 S C -0.094 174.547 174.600 0.069 0.000 1.154 140 S CA -0.354 57.891 58.200 0.075 0.000 0.824 140 S CB 1.669 64.916 63.200 0.078 0.000 1.118 140 S HN 0.965 nan 8.310 nan 0.000 0.462 141 G N 0.887 109.718 108.800 0.051 0.000 2.462 141 G HA2 0.127 4.087 3.960 -0.001 0.000 0.685 141 G HA3 0.127 4.087 3.960 -0.001 0.000 0.685 141 G C 0.411 175.324 174.900 0.021 0.000 1.295 141 G CA -0.047 45.053 45.100 -0.000 0.000 0.941 141 G HN 1.415 nan 8.290 nan 0.000 0.554 142 S N -0.692 115.002 115.700 -0.009 0.000 2.382 142 S HA -0.104 4.366 4.470 -0.001 0.000 0.228 142 S C 2.552 177.175 174.600 0.038 0.000 1.027 142 S CA 2.447 60.655 58.200 0.013 0.000 0.991 142 S CB -0.375 62.816 63.200 -0.016 0.000 0.823 142 S HN 0.872 nan 8.310 nan 0.000 0.469 143 T N 1.802 116.378 114.554 0.037 0.000 2.777 143 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 143 T C 1.828 176.708 174.700 0.301 0.000 1.040 143 T CA 1.246 63.414 62.100 0.113 0.000 1.141 143 T CB -0.167 68.751 68.868 0.083 0.000 0.868 143 T HN 0.406 nan 8.240 nan 0.000 0.444 144 K N 0.779 121.327 120.400 0.247 0.000 2.057 144 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 144 K C 2.212 178.849 176.600 0.062 0.000 1.049 144 K CA 1.157 57.609 56.287 0.275 0.000 0.931 144 K CB 0.039 32.676 32.500 0.228 0.000 0.714 144 K HN 0.117 nan 8.250 nan 0.000 0.440 145 E N 0.256 120.467 120.200 0.018 0.000 2.110 145 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 145 E C 1.721 178.253 176.600 -0.114 0.000 0.988 145 E CA 0.863 57.213 56.400 -0.083 0.000 0.804 145 E CB -0.339 29.346 29.700 -0.024 0.000 0.745 145 E HN 0.363 nan 8.360 nan 0.000 0.458 146 F N 0.617 120.462 119.950 -0.175 0.000 2.069 146 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 146 F C 2.034 177.612 175.800 -0.370 0.000 1.113 146 F CA 1.501 59.325 58.000 -0.293 0.000 1.214 146 F CB -0.456 38.302 39.000 -0.403 0.000 0.978 146 F HN -0.083 nan 8.300 nan 0.000 0.474 147 F N 0.240 120.085 119.950 -0.174 0.000 2.206 147 F HA -0.033 4.494 4.527 0.001 0.000 0.298 147 F C 2.714 178.091 175.800 -0.704 0.000 1.090 147 F CA 1.524 59.373 58.000 -0.253 0.000 1.323 147 F CB -0.701 38.406 39.000 0.179 0.000 1.028 147 F HN -0.157 nan 8.300 nan 0.000 0.492 148 R N 0.775 120.669 120.500 -1.010 0.000 2.081 148 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 148 R C 1.852 177.738 176.300 -0.691 0.000 1.131 148 R CA 1.513 56.683 56.100 -1.550 0.000 0.960 148 R CB -0.071 29.579 30.300 -1.082 0.000 0.856 148 R HN 0.221 nan 8.270 nan 0.000 0.436 149 R N -0.395 119.835 120.500 -0.449 0.000 2.312 149 R HA 0.138 4.477 4.340 -0.001 0.000 0.205 149 R C 0.662 176.805 176.300 -0.262 0.000 0.904 149 R CA -0.076 55.858 56.100 -0.276 0.000 1.052 149 R CB 0.429 30.605 30.300 -0.206 0.000 1.014 149 R HN -0.026 nan 8.270 nan 0.000 0.503 150 S N 1.096 116.580 115.700 -0.360 0.000 2.562 150 S HA 0.049 4.519 4.470 -0.001 0.000 0.281 150 S C 0.795 175.326 174.600 -0.116 0.000 1.333 150 S CA -0.052 57.960 58.200 -0.314 0.000 1.052 150 S CB 0.569 63.501 63.200 -0.447 0.000 0.884 150 S HN 0.072 nan 8.310 nan 0.000 0.506 151 K N 3.064 123.414 120.400 -0.083 0.000 2.413 151 K HA 0.274 4.594 4.320 -0.001 0.000 0.204 151 K C -0.324 176.259 176.600 -0.027 0.000 1.041 151 K CA -0.165 56.103 56.287 -0.032 0.000 1.082 151 K CB 0.242 32.722 32.500 -0.033 0.000 0.871 151 K HN 0.500 nan 8.250 nan 0.000 0.535 152 I N 1.817 122.366 120.570 -0.036 0.000 2.452 152 I HA 0.056 4.225 4.170 -0.001 0.000 0.287 152 I C 1.815 177.867 176.117 -0.109 0.000 1.079 152 I CA -0.127 61.116 61.300 -0.095 0.000 1.387 152 I CB 0.556 38.463 38.000 -0.154 0.000 1.404 152 I HN 0.024 nan 8.210 nan 0.000 0.522 153 A N 7.125 129.883 122.820 -0.102 0.000 1.894 153 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 153 A C 2.242 179.792 177.584 -0.058 0.000 1.237 153 A CA 2.545 54.547 52.037 -0.060 0.000 0.660 153 A CB -0.879 18.083 19.000 -0.063 0.000 0.835 153 A HN 0.578 nan 8.150 nan 0.000 0.461 154 V N -1.087 118.712 119.914 -0.192 0.000 2.287 154 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 154 V C 2.382 178.533 176.094 0.094 0.000 1.053 154 V CA 2.306 64.521 62.300 -0.143 0.000 1.027 154 V CB -1.004 30.625 31.823 -0.324 0.000 0.646 154 V HN 0.638 nan 8.190 nan 0.000 0.447 155 F N 0.115 120.166 119.950 0.167 0.000 2.259 155 F HA -0.142 4.384 4.527 -0.002 0.000 0.298 155 F C 2.526 178.526 175.800 0.332 0.000 1.088 155 F CA 1.182 59.351 58.000 0.281 0.000 1.358 155 F CB -0.325 38.671 39.000 -0.008 0.000 1.040 155 F HN 0.276 nan 8.300 nan 0.000 0.505 156 D N 1.489 122.088 120.400 0.333 0.000 2.117 156 D HA -0.215 4.424 4.640 -0.001 0.000 0.198 156 D C 2.057 178.565 176.300 0.346 0.000 0.982 156 D CA 1.218 55.401 54.000 0.305 0.000 0.828 156 D CB -0.121 40.778 40.800 0.165 0.000 0.967 156 D HN 0.272 nan 8.370 nan 0.000 0.464 157 K N -0.173 120.390 120.400 0.272 0.000 2.057 157 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 157 K C 2.532 179.338 176.600 0.343 0.000 1.050 157 K CA 0.877 57.312 56.287 0.247 0.000 0.935 157 K CB -0.030 32.572 32.500 0.170 0.000 0.715 157 K HN 0.128 nan 8.250 nan 0.000 0.439 158 M N -0.309 119.555 119.600 0.439 0.000 2.159 158 M HA -0.205 4.275 4.480 -0.001 0.000 0.263 158 M C 2.065 178.685 176.300 0.533 0.000 1.063 158 M CA 1.614 57.238 55.300 0.540 0.000 1.110 158 M CB -0.433 32.507 32.600 0.566 0.000 1.374 158 M HN 0.428 nan 8.290 nan 0.000 0.411 159 W N 0.953 122.467 121.300 0.356 0.000 2.379 159 W HA -0.186 4.476 4.660 0.003 0.000 0.307 159 W C 1.766 178.407 176.519 0.203 0.000 1.200 159 W CA 1.634 59.150 57.345 0.284 0.000 1.297 159 W CB -0.298 29.345 29.460 0.304 0.000 1.140 159 W HN 0.122 nan 8.180 nan 0.000 0.507 160 T N 0.422 115.044 114.554 0.113 0.000 2.788 160 T HA -0.307 4.042 4.350 -0.001 0.000 0.268 160 T C 1.302 175.932 174.700 -0.118 0.000 1.044 160 T CA 1.970 64.025 62.100 -0.075 0.000 1.139 160 T CB -0.799 68.111 68.868 0.071 0.000 0.867 160 T HN 0.400 nan 8.240 nan 0.000 0.454 161 Y N 1.474 121.721 120.300 -0.088 0.000 2.114 161 Y HA -0.120 4.428 4.550 -0.002 0.000 0.284 161 Y C 2.293 178.020 175.900 -0.289 0.000 1.143 161 Y CA 1.356 59.365 58.100 -0.151 0.000 1.135 161 Y CB -0.450 37.945 38.460 -0.108 0.000 0.980 161 Y HN 0.096 nan 8.280 nan 0.000 0.499 162 M N 0.141 119.476 119.600 -0.441 0.000 2.080 162 M HA -0.260 4.219 4.480 -0.001 0.000 0.260 162 M C 2.303 178.273 176.300 -0.550 0.000 1.068 162 M CA 2.011 56.937 55.300 -0.624 0.000 1.109 162 M CB -0.369 32.034 32.600 -0.329 0.000 1.342 162 M HN 0.243 nan 8.290 nan 0.000 0.405 163 R N -0.185 119.973 120.500 -0.569 0.000 2.120 163 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 163 R C 2.192 178.317 176.300 -0.291 0.000 1.123 163 R CA 1.810 57.653 56.100 -0.428 0.000 0.975 163 R CB -0.395 29.539 30.300 -0.609 0.000 0.866 163 R HN 0.469 nan 8.270 nan 0.000 0.446 164 S N -0.402 115.089 115.700 -0.350 0.000 2.535 164 S HA 0.259 4.728 4.470 -0.001 0.000 0.214 164 S C 0.737 175.144 174.600 -0.322 0.000 0.980 164 S CA -0.285 57.753 58.200 -0.271 0.000 0.907 164 S CB 0.529 63.605 63.200 -0.207 0.000 0.790 164 S HN 0.235 nan 8.310 nan 0.000 0.510 165 A N 1.712 124.220 122.820 -0.520 0.000 2.462 165 A HA 0.489 4.809 4.320 -0.001 0.000 0.243 165 A C 0.146 177.560 177.584 -0.284 0.000 1.076 165 A CA -0.159 51.557 52.037 -0.535 0.000 0.773 165 A CB 0.173 18.610 19.000 -0.937 0.000 1.010 165 A HN 0.568 nan 8.150 nan 0.000 0.493 166 E N 2.270 122.357 120.200 -0.189 0.000 2.256 166 E HA 0.433 4.783 4.350 -0.001 0.000 0.268 166 E C -2.302 174.252 176.600 -0.076 0.000 0.877 166 E CA -1.559 54.774 56.400 -0.111 0.000 0.757 166 E CB 1.482 31.133 29.700 -0.082 0.000 1.183 166 E HN 0.752 nan 8.360 nan 0.000 0.418 167 P HA 0.043 nan 4.420 nan 0.000 0.275 167 P C -0.060 177.195 177.300 -0.074 0.000 1.266 167 P CA -0.527 62.538 63.100 -0.058 0.000 0.793 167 P CB 0.680 32.352 31.700 -0.047 0.000 1.074 168 S N -0.496 115.179 115.700 -0.041 0.000 2.593 168 S HA -0.003 4.467 4.470 -0.001 0.000 0.300 168 S C 1.147 175.710 174.600 -0.062 0.000 1.267 168 S CA -0.224 57.972 58.200 -0.007 0.000 1.065 168 S CB -0.318 62.939 63.200 0.095 0.000 0.807 168 S HN 0.347 nan 8.310 nan 0.000 0.499 169 V N 3.719 123.518 119.914 -0.191 0.000 3.649 169 V HA 0.415 4.535 4.120 -0.001 0.000 0.275 169 V C 0.233 176.227 176.094 -0.167 0.000 1.281 169 V CA -0.142 62.061 62.300 -0.161 0.000 1.143 169 V CB -1.275 30.389 31.823 -0.266 0.000 0.892 169 V HN 0.637 nan 8.190 nan 0.000 0.441 170 F N 1.328 121.331 119.950 0.089 0.000 2.371 170 F HA 0.700 5.227 4.527 -0.001 0.000 0.329 170 F C 0.327 176.168 175.800 0.069 0.000 1.107 170 F CA -0.579 57.496 58.000 0.124 0.000 1.137 170 F CB 1.628 40.689 39.000 0.101 0.000 1.214 170 F HN 0.035 nan 8.300 nan 0.000 0.536 171 V N 0.002 120.087 119.914 0.284 0.000 3.001 171 V HA 0.601 4.721 4.120 -0.001 0.000 0.314 171 V C 0.051 176.233 176.094 0.146 0.000 1.099 171 V CA -1.149 61.224 62.300 0.121 0.000 0.989 171 V CB 2.104 33.917 31.823 -0.016 0.000 1.040 171 V HN 0.716 nan 8.190 nan 0.000 0.434 172 R N 0.836 121.390 120.500 0.090 0.000 2.173 172 R HA 0.280 4.619 4.340 -0.001 0.000 0.208 172 R C 0.889 177.257 176.300 0.113 0.000 1.035 172 R CA 1.132 57.292 56.100 0.101 0.000 1.004 172 R CB 0.013 30.358 30.300 0.074 0.000 0.917 172 R HN 1.043 nan 8.270 nan 0.000 0.462 173 T N -5.290 109.318 114.554 0.091 0.000 2.864 173 T HA 0.256 4.605 4.350 -0.001 0.000 0.299 173 T C 0.842 175.596 174.700 0.091 0.000 1.166 173 T CA -0.790 61.376 62.100 0.111 0.000 1.007 173 T CB 1.829 70.757 68.868 0.101 0.000 1.219 173 T HN -0.155 nan 8.240 nan 0.000 0.506 174 T N 1.247 115.888 114.554 0.145 0.000 2.684 174 T HA -0.048 4.301 4.350 -0.001 0.000 0.267 174 T C 2.395 177.144 174.700 0.083 0.000 1.036 174 T CA 1.785 63.993 62.100 0.181 0.000 1.148 174 T CB -0.887 68.116 68.868 0.226 0.000 0.863 174 T HN 0.862 nan 8.240 nan 0.000 0.436 175 A N 1.259 124.128 122.820 0.082 0.000 1.940 175 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 175 A C 2.212 179.790 177.584 -0.010 0.000 1.176 175 A CA 1.736 53.804 52.037 0.052 0.000 0.631 175 A CB -0.536 18.500 19.000 0.061 0.000 0.814 175 A HN 0.567 nan 8.150 nan 0.000 0.446 176 E N -0.988 119.190 120.200 -0.036 0.000 2.072 176 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 176 E C 2.195 178.678 176.600 -0.195 0.000 0.982 176 E CA 0.682 57.031 56.400 -0.086 0.000 0.803 176 E CB -0.303 29.362 29.700 -0.059 0.000 0.755 176 E HN 0.606 nan 8.360 nan 0.000 0.453 177 G N 0.590 109.178 108.800 -0.352 0.000 2.418 177 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 177 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 177 G C 1.686 176.335 174.900 -0.417 0.000 1.158 177 G CA 0.780 45.407 45.100 -0.788 0.000 0.771 177 G HN 0.128 nan 8.290 nan 0.000 0.545 178 V N 1.633 121.437 119.914 -0.184 0.000 2.295 178 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 178 V C 3.349 179.445 176.094 0.004 0.000 1.049 178 V CA 2.064 64.372 62.300 0.014 0.000 1.024 178 V CB -0.957 30.908 31.823 0.070 0.000 0.648 178 V HN 0.468 nan 8.190 nan 0.000 0.447 179 A N -0.135 122.666 122.820 -0.031 0.000 1.940 179 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 179 A C 2.402 179.959 177.584 -0.044 0.000 1.176 179 A CA 2.180 54.200 52.037 -0.028 0.000 0.631 179 A CB -0.579 18.400 19.000 -0.035 0.000 0.814 179 A HN 0.506 nan 8.150 nan 0.000 0.446 180 R N -0.541 119.900 120.500 -0.099 0.000 2.092 180 R HA -0.056 4.283 4.340 -0.001 0.000 0.231 180 R C 1.889 178.189 176.300 0.001 0.000 1.119 180 R CA 1.508 57.513 56.100 -0.158 0.000 0.970 180 R CB -0.330 29.706 30.300 -0.441 0.000 0.864 180 R HN 0.299 nan 8.270 nan 0.000 0.440 181 V N 1.009 121.008 119.914 0.142 0.000 2.343 181 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 181 V C 2.341 178.509 176.094 0.122 0.000 1.051 181 V CA 1.974 64.415 62.300 0.235 0.000 1.036 181 V CB -0.483 31.478 31.823 0.229 0.000 0.654 181 V HN 0.374 nan 8.190 nan 0.000 0.451 182 R N 0.141 120.685 120.500 0.073 0.000 2.115 182 R HA -0.067 4.272 4.340 -0.001 0.000 0.230 182 R C 1.929 178.249 176.300 0.033 0.000 1.111 182 R CA 0.866 56.994 56.100 0.047 0.000 0.976 182 R CB -0.129 30.190 30.300 0.032 0.000 0.870 182 R HN 0.375 nan 8.270 nan 0.000 0.445 183 K N -0.281 120.130 120.400 0.018 0.000 2.374 183 K HA 0.172 4.492 4.320 -0.001 0.000 0.196 183 K C 0.962 177.568 176.600 0.010 0.000 1.023 183 K CA 0.335 56.625 56.287 0.006 0.000 1.103 183 K CB 0.851 33.343 32.500 -0.014 0.000 0.848 183 K HN -0.079 nan 8.250 nan 0.000 0.528 184 S N 1.089 116.808 115.700 0.033 0.000 2.634 184 S HA 0.091 4.561 4.470 -0.001 0.000 0.221 184 S C -0.048 174.588 174.600 0.060 0.000 0.952 184 S CA -0.206 58.023 58.200 0.048 0.000 0.930 184 S CB -0.129 63.125 63.200 0.090 0.000 0.780 184 S HN 0.244 nan 8.310 nan 0.000 0.498 185 K N 0.775 121.204 120.400 0.048 0.000 3.078 185 K HA -0.241 4.078 4.320 -0.001 0.000 0.261 185 K C 0.882 177.513 176.600 0.051 0.000 0.947 185 K CA 0.317 56.629 56.287 0.043 0.000 0.702 185 K CB -2.130 30.389 32.500 0.031 0.000 1.318 185 K HN 0.613 nan 8.250 nan 0.000 0.473 186 G N -0.222 108.619 108.800 0.067 0.000 2.179 186 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 186 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 186 G C 0.518 175.465 174.900 0.079 0.000 0.977 186 G CA 0.488 45.627 45.100 0.066 0.000 0.641 186 G HN 0.241 nan 8.290 nan 0.000 0.533 187 K N -0.685 119.777 120.400 0.103 0.000 2.410 187 K HA 0.327 4.647 4.320 -0.001 0.000 0.200 187 K C -0.316 176.408 176.600 0.207 0.000 1.023 187 K CA -0.208 56.151 56.287 0.120 0.000 1.149 187 K CB 0.274 32.832 32.500 0.097 0.000 0.859 187 K HN 0.569 nan 8.250 nan 0.000 0.514 188 Y N 0.075 120.408 120.300 0.056 0.000 2.401 188 Y HA 0.457 5.006 4.550 -0.002 0.000 0.330 188 Y C -1.531 174.429 175.900 0.100 0.000 1.071 188 Y CA -1.330 56.815 58.100 0.075 0.000 1.049 188 Y CB 1.500 39.989 38.460 0.049 0.000 1.239 188 Y HN -0.011 nan 8.280 nan 0.000 0.437 189 A N 5.168 127.714 122.820 -0.456 0.000 2.330 189 A HA 0.619 4.938 4.320 -0.001 0.000 0.327 189 A C -2.345 174.942 177.584 -0.494 0.000 1.155 189 A CA -0.545 51.316 52.037 -0.292 0.000 0.803 189 A CB 0.659 19.562 19.000 -0.161 0.000 1.208 189 A HN 0.668 nan 8.150 nan 0.000 0.477 190 Y N 2.558 122.679 120.300 -0.298 0.000 2.335 190 Y HA 0.588 5.138 4.550 -0.001 0.000 0.338 190 Y C -1.034 174.841 175.900 -0.042 0.000 0.977 190 Y CA -1.338 56.675 58.100 -0.145 0.000 1.114 190 Y CB 1.178 39.697 38.460 0.098 0.000 1.182 190 Y HN 0.547 nan 8.280 nan 0.000 0.463 191 L N 8.406 129.451 121.223 -0.298 0.000 2.260 191 L HA 0.517 4.856 4.340 -0.001 0.000 0.289 191 L C -0.506 176.019 176.870 -0.574 0.000 1.057 191 L CA -0.298 54.360 54.840 -0.304 0.000 0.811 191 L CB 0.385 42.397 42.059 -0.077 0.000 1.184 191 L HN 0.698 nan 8.230 nan 0.000 0.429 192 L N -0.010 120.915 121.223 -0.498 0.000 2.502 192 L HA 0.625 4.964 4.340 -0.001 0.000 0.253 192 L C -0.895 175.859 176.870 -0.193 0.000 1.070 192 L CA -1.122 53.470 54.840 -0.413 0.000 0.871 192 L CB 1.839 43.564 42.059 -0.556 0.000 1.487 192 L HN 0.335 nan 8.230 nan 0.000 0.408 193 E N 0.763 120.898 120.200 -0.108 0.000 2.384 193 E HA 0.069 4.419 4.350 -0.001 0.000 0.266 193 E C 0.919 177.514 176.600 -0.007 0.000 1.012 193 E CA 0.424 56.781 56.400 -0.071 0.000 0.901 193 E CB 1.321 31.016 29.700 -0.009 0.000 0.967 193 E HN 0.763 nan 8.360 nan 0.000 0.435 194 S N 2.256 117.930 115.700 -0.044 0.000 2.392 194 S HA -0.305 4.165 4.470 -0.001 0.000 0.232 194 S C 1.971 176.647 174.600 0.126 0.000 1.041 194 S CA 2.067 60.273 58.200 0.012 0.000 1.026 194 S CB -1.025 62.150 63.200 -0.042 0.000 0.845 194 S HN 0.740 nan 8.310 nan 0.000 0.465 195 T N 0.584 115.226 114.554 0.147 0.000 2.635 195 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 195 T C 1.748 176.789 174.700 0.568 0.000 1.040 195 T CA 1.751 64.066 62.100 0.359 0.000 1.156 195 T CB -0.651 68.460 68.868 0.404 0.000 0.863 195 T HN 0.296 nan 8.240 nan 0.000 0.430 196 M N 1.904 121.751 119.600 0.412 0.000 2.175 196 M HA 0.069 4.548 4.480 -0.001 0.000 0.264 196 M C 2.297 178.786 176.300 0.315 0.000 1.063 196 M CA 1.014 56.527 55.300 0.356 0.000 1.119 196 M CB -0.999 31.770 32.600 0.281 0.000 1.377 196 M HN 0.220 nan 8.290 nan 0.000 0.415 197 N N 0.490 119.331 118.700 0.235 0.000 2.069 197 N HA -0.171 4.569 4.740 -0.001 0.000 0.191 197 N C 1.504 177.138 175.510 0.208 0.000 1.031 197 N CA 1.619 54.777 53.050 0.180 0.000 0.852 197 N CB -0.075 38.475 38.487 0.105 0.000 1.018 197 N HN 0.487 nan 8.380 nan 0.000 0.423 198 E N -1.194 119.177 120.200 0.284 0.000 2.110 198 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 198 E C 1.694 178.497 176.600 0.337 0.000 0.988 198 E CA 0.887 57.495 56.400 0.346 0.000 0.804 198 E CB -0.264 29.701 29.700 0.442 0.000 0.745 198 E HN 0.478 nan 8.360 nan 0.000 0.458 199 Y N 1.599 121.990 120.300 0.151 0.000 2.133 199 Y HA -0.208 4.341 4.550 -0.001 0.000 0.287 199 Y C 2.002 177.826 175.900 -0.128 0.000 1.134 199 Y CA 1.284 59.217 58.100 -0.279 0.000 1.133 199 Y CB -0.128 37.952 38.460 -0.633 0.000 0.987 199 Y HN -0.062 nan 8.280 nan 0.000 0.502 200 I N 1.003 121.494 120.570 -0.131 0.000 2.361 200 I HA -0.263 3.906 4.170 -0.001 0.000 0.251 200 I C 2.331 178.378 176.117 -0.118 0.000 1.133 200 I CA 1.735 62.928 61.300 -0.179 0.000 1.413 200 I CB -1.395 36.631 38.000 0.043 0.000 1.073 200 I HN 0.447 nan 8.210 nan 0.000 0.424 201 E N 0.611 120.801 120.200 -0.016 0.000 2.401 201 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 201 E C 1.197 177.797 176.600 -0.001 0.000 1.023 201 E CA 0.723 57.136 56.400 0.022 0.000 0.859 201 E CB 0.273 30.024 29.700 0.085 0.000 0.780 201 E HN 0.413 nan 8.360 nan 0.000 0.523 202 Q N 0.355 120.114 119.800 -0.067 0.000 2.188 202 Q HA 0.185 4.524 4.340 -0.001 0.000 0.212 202 Q C -0.396 175.514 176.000 -0.151 0.000 0.846 202 Q CA 0.096 55.864 55.803 -0.059 0.000 0.989 202 Q CB 0.848 29.583 28.738 -0.005 0.000 1.114 202 Q HN 0.119 nan 8.270 nan 0.000 0.488 203 R N 0.615 120.998 120.500 -0.195 0.000 2.637 203 R HA 0.430 4.770 4.340 -0.001 0.000 0.291 203 R C -0.088 176.154 176.300 -0.096 0.000 0.963 203 R CA -0.716 55.268 56.100 -0.193 0.000 0.901 203 R CB 1.917 32.027 30.300 -0.317 0.000 1.160 203 R HN -0.052 nan 8.270 nan 0.000 0.457 204 K N 2.608 122.969 120.400 -0.064 0.000 2.380 204 K HA 0.045 4.364 4.320 -0.001 0.000 0.267 204 K C -1.403 175.180 176.600 -0.027 0.000 0.990 204 K CA -0.905 55.363 56.287 -0.032 0.000 0.946 204 K CB 0.459 32.947 32.500 -0.020 0.000 0.937 204 K HN 0.347 nan 8.250 nan 0.000 0.491 205 P HA 0.072 nan 4.420 nan 0.000 0.258 205 P C -0.679 176.619 177.300 -0.002 0.000 1.403 205 P CA 0.002 63.099 63.100 -0.005 0.000 0.826 205 P CB -0.481 31.220 31.700 0.002 0.000 1.414 206 c N 1.017 119.611 118.600 -0.009 0.000 4.235 206 c HA -0.122 4.447 4.570 -0.001 0.000 0.301 206 c C 1.174 175.270 174.090 0.010 0.000 1.409 206 c CA 1.012 57.341 56.329 -0.001 0.000 2.024 206 c CB -3.091 39.421 42.510 0.002 0.000 1.286 206 c HN 0.517 nan 8.230 nan 0.000 0.746 207 D N -0.424 119.984 120.400 0.014 0.000 2.395 207 D HA 0.143 4.783 4.640 -0.001 0.000 0.213 207 D C 0.610 176.929 176.300 0.032 0.000 1.110 207 D CA 0.789 54.802 54.000 0.022 0.000 0.835 207 D CB 0.008 40.822 40.800 0.022 0.000 0.965 207 D HN 0.699 nan 8.370 nan 0.000 0.505 208 T N -2.503 112.072 114.554 0.035 0.000 2.950 208 T HA 0.698 5.047 4.350 -0.001 0.000 0.288 208 T C -0.177 174.552 174.700 0.047 0.000 1.035 208 T CA -0.960 61.170 62.100 0.050 0.000 1.028 208 T CB 2.464 71.371 68.868 0.066 0.000 1.109 208 T HN 0.121 nan 8.240 nan 0.000 0.514 209 M N 0.958 120.589 119.600 0.052 0.000 2.465 209 M HA 0.466 4.946 4.480 -0.001 0.000 0.284 209 M C -1.803 174.524 176.300 0.046 0.000 1.212 209 M CA -0.745 54.583 55.300 0.047 0.000 0.910 209 M CB 2.298 34.919 32.600 0.035 0.000 1.725 209 M HN 0.842 nan 8.290 nan 0.000 0.477 210 K N 3.955 124.383 120.400 0.047 0.000 2.262 210 K HA 0.594 4.914 4.320 -0.001 0.000 0.282 210 K C -1.266 175.346 176.600 0.019 0.000 1.066 210 K CA -0.590 55.719 56.287 0.037 0.000 0.901 210 K CB 0.821 33.352 32.500 0.053 0.000 1.089 210 K HN 0.562 nan 8.250 nan 0.000 0.476 211 V N 0.905 120.822 119.914 0.004 0.000 2.815 211 V HA 0.879 4.999 4.120 -0.001 0.000 0.314 211 V C 0.286 176.373 176.094 -0.012 0.000 1.064 211 V CA 0.034 62.331 62.300 -0.004 0.000 0.952 211 V CB 0.848 32.665 31.823 -0.009 0.000 1.020 211 V HN 1.055 nan 8.190 nan 0.000 0.439 212 G N 1.638 110.432 108.800 -0.010 0.000 2.888 212 G HA2 0.295 4.255 3.960 -0.001 0.000 0.441 212 G HA3 0.295 4.255 3.960 -0.001 0.000 0.441 212 G C 0.238 175.130 174.900 -0.013 0.000 1.461 212 G CA -0.111 44.982 45.100 -0.011 0.000 0.897 212 G HN 2.073 nan 8.290 nan 0.000 0.547 213 G N -0.361 108.432 108.800 -0.011 0.000 2.547 213 G HA2 0.525 4.484 3.960 -0.001 0.000 0.291 213 G HA3 0.525 4.484 3.960 -0.001 0.000 0.291 213 G C 0.167 175.047 174.900 -0.034 0.000 1.211 213 G CA -0.234 44.854 45.100 -0.021 0.000 0.950 213 G HN 0.850 nan 8.290 nan 0.000 0.504 214 N N -0.606 118.058 118.700 -0.059 0.000 2.508 214 N HA 0.067 4.807 4.740 -0.001 0.000 0.264 214 N C 1.171 176.616 175.510 -0.109 0.000 1.216 214 N CA -0.511 52.476 53.050 -0.105 0.000 0.943 214 N CB 1.554 39.961 38.487 -0.134 0.000 1.113 214 N HN 0.155 nan 8.380 nan 0.000 0.447 215 L N 0.590 121.695 121.223 -0.197 0.000 2.291 215 L HA -0.024 4.315 4.340 -0.001 0.000 0.214 215 L C 0.753 177.472 176.870 -0.252 0.000 1.120 215 L CA 1.296 56.003 54.840 -0.222 0.000 0.799 215 L CB -0.604 41.117 42.059 -0.563 0.000 0.925 215 L HN 0.671 nan 8.230 nan 0.000 0.446 216 D N -3.991 116.210 120.400 -0.333 0.000 2.825 216 D HA 0.387 5.026 4.640 -0.001 0.000 0.327 216 D C -0.803 175.369 176.300 -0.213 0.000 1.277 216 D CA -0.739 53.107 54.000 -0.256 0.000 0.950 216 D CB 1.332 41.901 40.800 -0.385 0.000 1.438 216 D HN -0.271 nan 8.370 nan 0.000 0.526 217 S N -1.069 114.527 115.700 -0.174 0.000 2.733 217 S HA 0.643 5.112 4.470 -0.001 0.000 0.294 217 S C -1.057 173.437 174.600 -0.177 0.000 1.149 217 S CA -0.677 57.423 58.200 -0.166 0.000 1.034 217 S CB 0.148 63.278 63.200 -0.118 0.000 1.015 217 S HN 0.679 nan 8.310 nan 0.000 0.486 218 K N 2.420 122.684 120.400 -0.225 0.000 2.395 218 K HA 0.842 5.161 4.320 -0.001 0.000 0.272 218 K C -0.297 176.114 176.600 -0.315 0.000 0.984 218 K CA -1.212 54.930 56.287 -0.241 0.000 0.816 218 K CB 0.653 33.011 32.500 -0.237 0.000 1.504 218 K HN 0.648 nan 8.250 nan 0.000 0.375 219 G N -0.403 108.188 108.800 -0.350 0.000 2.684 219 G HA2 0.511 4.471 3.960 -0.001 0.000 0.290 219 G HA3 0.511 4.471 3.960 -0.001 0.000 0.290 219 G C -1.972 172.662 174.900 -0.443 0.000 1.425 219 G CA -0.870 43.960 45.100 -0.449 0.000 0.822 219 G HN 0.407 nan 8.290 nan 0.000 0.482 220 Y N -0.439 119.524 120.300 -0.563 0.000 2.334 220 Y HA 0.579 5.129 4.550 -0.001 0.000 0.328 220 Y C 0.945 176.410 175.900 -0.725 0.000 1.130 220 Y CA -0.545 57.144 58.100 -0.685 0.000 1.163 220 Y CB 2.365 40.230 38.460 -0.992 0.000 1.207 220 Y HN 0.703 nan 8.280 nan 0.000 0.471 221 G N 2.921 111.661 108.800 -0.101 0.000 2.563 221 G HA2 0.546 4.506 3.960 -0.001 0.000 0.302 221 G HA3 0.546 4.506 3.960 -0.001 0.000 0.302 221 G C -1.437 173.835 174.900 0.621 0.000 1.301 221 G CA -0.788 44.445 45.100 0.223 0.000 0.965 221 G HN 0.374 nan 8.290 nan 0.000 0.480 222 I N 1.319 122.229 120.570 0.566 0.000 2.441 222 I HA 0.445 4.615 4.170 -0.001 0.000 0.287 222 I C 0.772 177.048 176.117 0.265 0.000 1.049 222 I CA -0.515 61.000 61.300 0.359 0.000 1.381 222 I CB 0.879 39.005 38.000 0.210 0.000 1.409 222 I HN 0.523 nan 8.210 nan 0.000 0.523 223 A N 5.680 128.556 122.820 0.094 0.000 2.340 223 A HA 0.867 5.186 4.320 -0.001 0.000 0.331 223 A C 0.032 177.523 177.584 -0.156 0.000 1.140 223 A CA -0.363 51.577 52.037 -0.162 0.000 0.801 223 A CB 1.208 19.965 19.000 -0.405 0.000 1.234 223 A HN 0.785 nan 8.150 nan 0.000 0.469 224 T N -0.467 113.968 114.554 -0.199 0.000 2.896 224 T HA 0.732 5.082 4.350 -0.001 0.000 0.297 224 T C -3.201 171.376 174.700 -0.204 0.000 1.108 224 T CA -2.065 59.936 62.100 -0.164 0.000 1.004 224 T CB 1.448 70.249 68.868 -0.111 0.000 1.159 224 T HN 0.297 nan 8.240 nan 0.000 0.499 225 P HA 0.179 nan 4.420 nan 0.000 0.269 225 P C -0.272 176.926 177.300 -0.170 0.000 1.209 225 P CA -0.414 62.571 63.100 -0.192 0.000 0.776 225 P CB 0.375 31.983 31.700 -0.155 0.000 0.876 226 K N 1.979 122.268 120.400 -0.185 0.000 2.484 226 K HA 0.130 4.449 4.320 -0.001 0.000 0.280 226 K C 1.336 177.874 176.600 -0.103 0.000 1.013 226 K CA 1.347 57.547 56.287 -0.145 0.000 1.029 226 K CB -0.575 31.836 32.500 -0.148 0.000 0.902 226 K HN 0.817 nan 8.250 nan 0.000 0.481 227 G N 1.971 110.724 108.800 -0.079 0.000 2.205 227 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.261 227 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.261 227 G C 0.236 175.102 174.900 -0.057 0.000 0.980 227 G CA 0.501 45.566 45.100 -0.059 0.000 0.632 227 G HN 0.686 nan 8.290 nan 0.000 0.533 228 S N 0.486 116.143 115.700 -0.071 0.000 2.554 228 S HA 0.354 4.823 4.470 -0.001 0.000 0.290 228 S C 2.018 176.588 174.600 -0.051 0.000 1.309 228 S CA 1.086 59.244 58.200 -0.070 0.000 1.047 228 S CB 0.727 63.874 63.200 -0.089 0.000 0.828 228 S HN 1.614 nan 8.310 nan 0.000 0.509 229 S N 4.569 120.240 115.700 -0.047 0.000 2.453 229 S HA 0.013 4.482 4.470 -0.001 0.000 0.231 229 S C 1.709 176.295 174.600 -0.023 0.000 1.005 229 S CA 0.549 58.731 58.200 -0.031 0.000 0.949 229 S CB -0.478 62.706 63.200 -0.028 0.000 0.774 229 S HN 0.723 nan 8.310 nan 0.000 0.510 230 L N 1.319 122.516 121.223 -0.043 0.000 2.313 230 L HA 0.139 4.478 4.340 -0.001 0.000 0.214 230 L C 2.862 179.733 176.870 0.001 0.000 1.119 230 L CA 0.614 55.437 54.840 -0.029 0.000 0.809 230 L CB -1.220 40.779 42.059 -0.100 0.000 0.933 230 L HN 0.501 nan 8.230 nan 0.000 0.449 231 G N 0.950 109.740 108.800 -0.016 0.000 2.553 231 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.218 231 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.218 231 G C 1.311 176.224 174.900 0.021 0.000 1.195 231 G CA 1.520 46.619 45.100 -0.003 0.000 0.779 231 G HN 0.389 nan 8.290 nan 0.000 0.577 232 N N 1.070 119.781 118.700 0.018 0.000 2.025 232 N HA -0.042 4.697 4.740 -0.001 0.000 0.194 232 N C 2.473 178.005 175.510 0.037 0.000 1.044 232 N CA 2.292 55.357 53.050 0.025 0.000 0.851 232 N CB -0.575 37.923 38.487 0.019 0.000 1.036 232 N HN 0.291 nan 8.380 nan 0.000 0.422 233 A N -0.013 122.836 122.820 0.049 0.000 1.908 233 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 233 A C 2.501 180.129 177.584 0.074 0.000 1.181 233 A CA 1.840 53.916 52.037 0.066 0.000 0.627 233 A CB -1.073 17.985 19.000 0.095 0.000 0.818 233 A HN 0.224 nan 8.150 nan 0.000 0.445 234 V N 0.705 120.672 119.914 0.089 0.000 2.343 234 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 234 V C 2.458 178.591 176.094 0.065 0.000 1.051 234 V CA 2.411 64.766 62.300 0.092 0.000 1.036 234 V CB -1.071 30.808 31.823 0.095 0.000 0.654 234 V HN 0.775 nan 8.190 nan 0.000 0.451 235 N N 0.199 118.935 118.700 0.060 0.000 2.104 235 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 235 N C 1.651 177.182 175.510 0.036 0.000 1.024 235 N CA 1.681 54.766 53.050 0.058 0.000 0.853 235 N CB -0.292 38.226 38.487 0.052 0.000 1.008 235 N HN 0.454 nan 8.380 nan 0.000 0.424 236 L N -0.466 120.771 121.223 0.023 0.000 2.141 236 L HA -0.032 4.307 4.340 -0.001 0.000 0.209 236 L C 2.401 179.252 176.870 -0.032 0.000 1.094 236 L CA 1.022 55.862 54.840 0.001 0.000 0.763 236 L CB -0.598 41.464 42.059 0.005 0.000 0.908 236 L HN 0.235 nan 8.230 nan 0.000 0.437 237 A N -0.147 122.656 122.820 -0.028 0.000 1.898 237 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 237 A C 2.360 179.890 177.584 -0.090 0.000 1.181 237 A CA 1.563 53.544 52.037 -0.092 0.000 0.620 237 A CB -0.757 18.228 19.000 -0.025 0.000 0.819 237 A HN 0.160 nan 8.150 nan 0.000 0.442 238 V N 0.288 120.196 119.914 -0.010 0.000 2.255 238 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 238 V C 2.594 178.699 176.094 0.018 0.000 1.051 238 V CA 2.112 64.432 62.300 0.034 0.000 1.018 238 V CB -0.782 31.106 31.823 0.108 0.000 0.641 238 V HN 0.582 nan 8.190 nan 0.000 0.445 239 L N -0.444 120.783 121.223 0.006 0.000 2.083 239 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 239 L C 2.587 179.436 176.870 -0.035 0.000 1.083 239 L CA 1.946 56.784 54.840 -0.003 0.000 0.752 239 L CB -0.614 41.443 42.059 -0.003 0.000 0.899 239 L HN 0.331 nan 8.230 nan 0.000 0.433 240 K N 0.614 120.963 120.400 -0.086 0.000 2.026 240 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 240 K C 2.176 178.695 176.600 -0.134 0.000 1.048 240 K CA 1.203 57.407 56.287 -0.138 0.000 0.929 240 K CB -0.073 32.269 32.500 -0.263 0.000 0.713 240 K HN 0.191 nan 8.250 nan 0.000 0.439 241 L N 0.982 122.116 121.223 -0.147 0.000 2.079 241 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 241 L C 2.342 179.207 176.870 -0.009 0.000 1.081 241 L CA 1.365 56.160 54.840 -0.074 0.000 0.752 241 L CB -0.591 41.438 42.059 -0.049 0.000 0.896 241 L HN 0.337 nan 8.230 nan 0.000 0.433 242 N N 0.268 118.973 118.700 0.008 0.000 2.142 242 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 242 N C 1.745 177.264 175.510 0.015 0.000 1.023 242 N CA 1.327 54.397 53.050 0.032 0.000 0.852 242 N CB 0.055 38.568 38.487 0.044 0.000 0.998 242 N HN 0.267 nan 8.380 nan 0.000 0.424 243 E N -0.339 119.860 120.200 -0.002 0.000 2.204 243 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 243 E C 1.432 178.032 176.600 0.000 0.000 0.989 243 E CA 0.707 57.105 56.400 -0.004 0.000 0.824 243 E CB -0.010 29.682 29.700 -0.012 0.000 0.756 243 E HN 0.568 nan 8.360 nan 0.000 0.477 244 Q N -0.794 119.005 119.800 -0.002 0.000 2.444 244 Q HA 0.054 4.394 4.340 -0.001 0.000 0.206 244 Q C 0.996 177.009 176.000 0.021 0.000 0.948 244 Q CA 0.437 56.246 55.803 0.011 0.000 0.946 244 Q CB 0.760 29.507 28.738 0.015 0.000 1.027 244 Q HN 0.380 nan 8.270 nan 0.000 0.513 245 G N 0.833 109.647 108.800 0.024 0.000 2.148 245 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.254 245 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.254 245 G C 0.594 175.522 174.900 0.045 0.000 0.981 245 G CA 0.125 45.245 45.100 0.033 0.000 0.670 245 G HN 0.343 nan 8.290 nan 0.000 0.528 246 L N -0.042 121.207 121.223 0.043 0.000 2.072 246 L HA 0.184 4.524 4.340 -0.001 0.000 0.205 246 L C 2.941 179.849 176.870 0.063 0.000 1.079 246 L CA 2.100 56.969 54.840 0.048 0.000 0.752 246 L CB -0.863 41.220 42.059 0.040 0.000 0.906 246 L HN 0.487 nan 8.230 nan 0.000 0.436 247 L N -0.816 120.455 121.223 0.079 0.000 2.093 247 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 247 L C 2.203 179.183 176.870 0.183 0.000 1.085 247 L CA 1.078 56.003 54.840 0.141 0.000 0.755 247 L CB -0.596 41.572 42.059 0.182 0.000 0.904 247 L HN 0.257 nan 8.230 nan 0.000 0.435 248 D N 0.226 120.700 120.400 0.124 0.000 2.144 248 D HA -0.190 4.450 4.640 -0.001 0.000 0.200 248 D C 2.101 178.484 176.300 0.138 0.000 0.978 248 D CA 1.087 55.155 54.000 0.113 0.000 0.833 248 D CB 0.058 40.900 40.800 0.070 0.000 0.961 248 D HN 0.284 nan 8.370 nan 0.000 0.470 249 K N 0.834 121.306 120.400 0.119 0.000 2.057 249 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 249 K C 2.305 179.003 176.600 0.163 0.000 1.050 249 K CA 0.563 56.920 56.287 0.116 0.000 0.935 249 K CB -0.051 32.496 32.500 0.078 0.000 0.715 249 K HN 0.077 nan 8.250 nan 0.000 0.439 250 L N 0.876 122.215 121.223 0.194 0.000 2.093 250 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 250 L C 2.678 179.893 176.870 0.575 0.000 1.085 250 L CA 1.279 56.299 54.840 0.299 0.000 0.755 250 L CB -0.358 41.733 42.059 0.053 0.000 0.904 250 L HN 0.258 nan 8.230 nan 0.000 0.435 251 K N 0.672 121.365 120.400 0.488 0.000 2.025 251 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 251 K C 1.751 178.584 176.600 0.389 0.000 1.049 251 K CA 1.716 58.193 56.287 0.316 0.000 0.933 251 K CB -0.055 32.397 32.500 -0.080 0.000 0.714 251 K HN 0.357 nan 8.250 nan 0.000 0.438 252 N N 0.477 119.376 118.700 0.332 0.000 2.104 252 N HA -0.210 4.529 4.740 -0.001 0.000 0.190 252 N C 1.807 177.478 175.510 0.268 0.000 1.024 252 N CA 1.277 54.548 53.050 0.369 0.000 0.853 252 N CB -0.049 38.587 38.487 0.248 0.000 1.008 252 N HN 0.210 nan 8.380 nan 0.000 0.424 253 K N 0.358 120.858 120.400 0.166 0.000 2.026 253 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 253 K C 1.130 177.605 176.600 -0.208 0.000 1.048 253 K CA 1.386 57.618 56.287 -0.091 0.000 0.929 253 K CB -0.075 32.279 32.500 -0.243 0.000 0.713 253 K HN 0.282 nan 8.250 nan 0.000 0.439 254 W N -1.130 120.356 121.300 0.310 0.000 3.077 254 W HA 0.098 4.757 4.660 -0.001 0.000 0.266 254 W C 1.792 178.394 176.519 0.138 0.000 1.300 254 W CA -0.635 56.846 57.345 0.227 0.000 1.586 254 W CB 0.131 29.737 29.460 0.244 0.000 1.103 254 W HN 0.190 nan 8.180 nan 0.000 0.652 255 W N -2.237 119.083 121.300 0.034 0.000 2.922 255 W HA 0.027 4.686 4.660 -0.001 0.000 0.260 255 W C 1.274 177.505 176.519 -0.480 0.000 1.088 255 W CA 0.824 57.984 57.345 -0.308 0.000 1.694 255 W CB -0.481 28.478 29.460 -0.834 0.000 1.064 255 W HN -0.094 nan 8.180 nan 0.000 0.611 256 Y N -0.310 120.198 120.300 0.346 0.000 2.607 256 Y HA 0.048 4.597 4.550 -0.001 0.000 0.276 256 Y C 1.959 177.918 175.900 0.099 0.000 1.117 256 Y CA -0.107 58.105 58.100 0.186 0.000 1.273 256 Y CB -0.790 37.770 38.460 0.165 0.000 1.282 256 Y HN -0.293 nan 8.280 nan 0.000 0.514 257 D N 1.120 121.649 120.400 0.215 0.000 2.191 257 D HA -0.172 4.468 4.640 -0.001 0.000 0.195 257 D C 1.158 177.491 176.300 0.056 0.000 1.003 257 D CA 1.646 55.706 54.000 0.101 0.000 0.867 257 D CB -0.118 40.699 40.800 0.030 0.000 0.926 257 D HN 0.120 nan 8.370 nan 0.000 0.450 258 K N 0.080 120.503 120.400 0.038 0.000 2.514 258 K HA 0.287 4.607 4.320 -0.001 0.000 0.207 258 K C 0.167 176.784 176.600 0.027 0.000 1.035 258 K CA -0.220 56.076 56.287 0.014 0.000 1.113 258 K CB 0.900 33.387 32.500 -0.022 0.000 0.846 258 K HN 0.008 nan 8.250 nan 0.000 0.491 259 G N 0.943 109.783 108.800 0.067 0.000 2.287 259 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.235 259 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.235 259 G C 0.011 174.927 174.900 0.026 0.000 1.258 259 G CA -0.120 45.016 45.100 0.060 0.000 0.884 259 G HN 0.410 nan 8.290 nan 0.000 0.518 260 E N 0.507 120.704 120.200 -0.004 0.000 2.501 260 E HA 0.105 4.455 4.350 -0.001 0.000 0.200 260 E C 0.333 176.933 176.600 -0.000 0.000 1.016 260 E CA -0.159 56.237 56.400 -0.007 0.000 0.921 260 E CB 0.540 30.224 29.700 -0.027 0.000 1.034 260 E HN 0.361 nan 8.360 nan 0.000 0.468 261 c N 1.282 119.890 118.600 0.013 0.000 2.660 261 c HA 0.528 5.097 4.570 -0.001 0.000 0.265 261 c C 1.022 175.128 174.090 0.027 0.000 1.573 261 c CA -0.319 56.020 56.329 0.017 0.000 1.751 261 c CB -0.833 41.687 42.510 0.016 0.000 3.033 261 c HN 0.608 nan 8.230 nan 0.000 0.511 262 G N 0.000 108.816 108.800 0.027 0.000 5.446 262 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 262 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 262 G CA 0.000 45.116 45.100 0.027 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925