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 3ijo_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.019 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 5 T N 2.069 116.635 114.554 0.021 0.000 2.834 5 T HA 0.384 4.733 4.350 -0.002 0.000 0.298 5 T C 0.443 175.148 174.700 0.008 0.000 0.966 5 T CA -0.331 61.794 62.100 0.041 0.000 1.141 5 T CB 0.645 69.531 68.868 0.031 0.000 0.905 5 T HN 0.554 nan 8.240 nan 0.000 0.535 6 V N 5.033 124.947 119.914 0.000 0.000 2.479 6 V HA 0.082 4.201 4.120 -0.002 0.000 0.281 6 V C 0.533 176.618 176.094 -0.015 0.000 1.031 6 V CA -0.456 61.773 62.300 -0.120 0.000 1.038 6 V CB 0.789 32.331 31.823 -0.469 0.000 0.981 6 V HN 0.659 nan 8.190 nan 0.000 0.478 7 V N 6.677 126.564 119.914 -0.045 0.000 2.408 7 V HA 0.217 4.336 4.120 -0.002 0.000 0.267 7 V C 0.152 176.231 176.094 -0.024 0.000 1.047 7 V CA -0.235 62.057 62.300 -0.012 0.000 0.937 7 V CB 1.404 33.212 31.823 -0.026 0.000 0.999 7 V HN 0.610 nan 8.190 nan 0.000 0.472 8 V N 4.532 124.458 119.914 0.021 0.000 2.347 8 V HA 0.323 4.442 4.120 -0.002 0.000 0.280 8 V C 0.437 176.508 176.094 -0.038 0.000 1.021 8 V CA -0.256 62.041 62.300 -0.005 0.000 0.847 8 V CB 1.779 33.635 31.823 0.056 0.000 0.990 8 V HN 0.918 nan 8.190 nan 0.000 0.444 9 T N 3.963 118.476 114.554 -0.068 0.000 2.845 9 T HA 0.579 4.928 4.350 -0.002 0.000 0.288 9 T C -0.138 174.494 174.700 -0.112 0.000 0.980 9 T CA 0.198 62.246 62.100 -0.088 0.000 1.071 9 T CB 1.166 69.983 68.868 -0.084 0.000 0.941 9 T HN 0.921 nan 8.240 nan 0.000 0.487 10 T N 3.529 117.994 114.554 -0.148 0.000 2.645 10 T HA 0.698 5.047 4.350 -0.002 0.000 0.300 10 T C -1.780 172.788 174.700 -0.219 0.000 1.210 10 T CA -0.668 61.324 62.100 -0.179 0.000 1.034 10 T CB 1.089 69.850 68.868 -0.178 0.000 1.537 10 T HN 0.681 nan 8.240 nan 0.000 0.492 11 I N 1.303 121.729 120.570 -0.241 0.000 2.752 11 I HA 0.501 4.670 4.170 -0.002 0.000 0.295 11 I C -1.304 174.700 176.117 -0.189 0.000 1.219 11 I CA -1.161 59.983 61.300 -0.260 0.000 1.030 11 I CB 1.768 39.505 38.000 -0.439 0.000 1.259 11 I HN 0.570 nan 8.210 nan 0.000 0.423 12 L N 6.056 127.196 121.223 -0.138 0.000 2.407 12 L HA 0.303 4.642 4.340 -0.002 0.000 0.282 12 L C -0.655 176.197 176.870 -0.030 0.000 1.110 12 L CA 0.387 55.183 54.840 -0.074 0.000 0.863 12 L CB 0.077 42.112 42.059 -0.039 0.000 1.207 12 L HN 0.494 nan 8.230 nan 0.000 0.454 13 E N 2.289 122.488 120.200 -0.001 0.000 2.367 13 E HA 0.228 4.577 4.350 -0.002 0.000 0.292 13 E C -1.132 175.507 176.600 0.065 0.000 0.900 13 E CA -0.334 56.110 56.400 0.075 0.000 0.807 13 E CB 1.402 31.174 29.700 0.120 0.000 1.337 13 E HN 0.357 nan 8.360 nan 0.000 0.394 14 S N 5.666 121.334 115.700 -0.053 0.000 2.549 14 S HA 0.250 4.719 4.470 -0.002 0.000 0.283 14 S C -1.913 172.212 174.600 -0.793 0.000 1.320 14 S CA -0.651 57.339 58.200 -0.349 0.000 1.058 14 S CB 0.819 63.892 63.200 -0.212 0.000 0.882 14 S HN 0.494 nan 8.310 nan 0.000 0.498 15 P HA 0.245 nan 4.420 nan 0.000 0.257 15 P C -0.243 176.513 177.300 -0.906 0.000 1.737 15 P CA -0.183 62.265 63.100 -1.087 0.000 1.130 15 P CB -0.078 30.860 31.700 -1.271 0.000 1.572 16 Y N -0.112 119.932 120.300 -0.427 0.000 2.184 16 Y HA 0.040 4.589 4.550 -0.002 0.000 0.290 16 Y C 1.349 177.076 175.900 -0.288 0.000 1.129 16 Y CA 0.977 58.935 58.100 -0.235 0.000 1.144 16 Y CB 0.005 38.406 38.460 -0.097 0.000 0.995 16 Y HN -0.217 nan 8.280 nan 0.000 0.513 17 V N 0.973 120.827 119.914 -0.101 0.000 2.655 17 V HA 0.360 4.479 4.120 -0.002 0.000 0.301 17 V C -0.708 175.332 176.094 -0.090 0.000 1.082 17 V CA -0.993 61.233 62.300 -0.125 0.000 0.899 17 V CB 1.841 33.588 31.823 -0.128 0.000 1.014 17 V HN 0.083 nan 8.190 nan 0.000 0.429 18 M N 4.523 124.094 119.600 -0.047 0.000 2.575 18 M HA 0.644 5.123 4.480 -0.002 0.000 0.284 18 M C -0.995 175.374 176.300 0.115 0.000 1.253 18 M CA -0.737 54.574 55.300 0.017 0.000 0.861 18 M CB 2.507 35.098 32.600 -0.015 0.000 1.733 18 M HN 0.363 nan 8.290 nan 0.000 0.462 19 M N 1.821 121.486 119.600 0.109 0.000 2.200 19 M HA 0.311 4.790 4.480 -0.002 0.000 0.355 19 M C -0.276 176.106 176.300 0.137 0.000 1.283 19 M CA 0.085 55.441 55.300 0.094 0.000 1.124 19 M CB 0.087 32.700 32.600 0.023 0.000 1.625 19 M HN 0.527 nan 8.290 nan 0.000 0.463 20 K N 1.564 122.039 120.400 0.126 0.000 2.414 20 K HA -0.018 4.301 4.320 -0.002 0.000 0.272 20 K C 0.855 177.535 176.600 0.133 0.000 0.993 20 K CA -0.038 56.323 56.287 0.124 0.000 0.964 20 K CB 0.716 33.269 32.500 0.088 0.000 0.925 20 K HN 0.409 nan 8.250 nan 0.000 0.487 21 K N 1.693 122.145 120.400 0.087 0.000 2.442 21 K HA -0.148 4.171 4.320 -0.002 0.000 0.199 21 K C 0.526 177.115 176.600 -0.019 0.000 1.044 21 K CA 1.373 57.689 56.287 0.048 0.000 0.941 21 K CB 0.026 32.551 32.500 0.042 0.000 0.759 21 K HN 0.540 nan 8.250 nan 0.000 0.472 22 N N -0.974 117.708 118.700 -0.030 0.000 2.433 22 N HA -0.014 4.725 4.740 -0.002 0.000 0.270 22 N C 0.309 175.737 175.510 -0.137 0.000 1.354 22 N CA -0.199 52.792 53.050 -0.097 0.000 0.889 22 N CB -0.519 37.939 38.487 -0.048 0.000 1.285 22 N HN 0.299 nan 8.380 nan 0.000 0.503 23 H N -1.443 117.599 119.070 -0.045 0.000 2.456 23 H HA 0.066 4.621 4.556 -0.002 0.000 0.296 23 H C 1.760 177.041 175.328 -0.078 0.000 1.079 23 H CA 1.829 57.825 56.048 -0.088 0.000 1.322 23 H CB -0.571 29.113 29.762 -0.130 0.000 1.388 23 H HN 0.346 nan 8.280 nan 0.000 0.538 24 E N 1.766 121.746 120.200 -0.366 0.000 2.265 24 E HA -0.026 4.323 4.350 -0.002 0.000 0.196 24 E C 1.850 178.415 176.600 -0.058 0.000 0.996 24 E CA 1.467 57.791 56.400 -0.126 0.000 0.832 24 E CB -0.474 29.100 29.700 -0.211 0.000 0.756 24 E HN 0.518 nan 8.360 nan 0.000 0.491 25 M N -0.502 119.054 119.600 -0.072 0.000 2.431 25 M HA 0.386 4.865 4.480 -0.002 0.000 0.237 25 M C -0.080 176.203 176.300 -0.029 0.000 1.130 25 M CA 0.250 55.524 55.300 -0.044 0.000 1.002 25 M CB -0.223 32.349 32.600 -0.047 0.000 1.524 25 M HN 0.182 nan 8.290 nan 0.000 0.482 26 L N 0.363 121.571 121.223 -0.024 0.000 2.309 26 L HA 0.535 4.874 4.340 -0.002 0.000 0.261 26 L C -0.021 176.828 176.870 -0.035 0.000 1.021 26 L CA -0.751 54.073 54.840 -0.026 0.000 0.823 26 L CB 2.318 44.360 42.059 -0.028 0.000 1.366 26 L HN 0.137 nan 8.230 nan 0.000 0.423 27 E N -0.110 120.065 120.200 -0.041 0.000 2.416 27 E HA 0.680 5.029 4.350 -0.002 0.000 0.273 27 E C 0.018 176.588 176.600 -0.051 0.000 0.935 27 E CA -0.474 55.898 56.400 -0.046 0.000 0.784 27 E CB 2.192 31.877 29.700 -0.026 0.000 1.301 27 E HN 0.703 nan 8.360 nan 0.000 0.454 28 G N 2.128 110.904 108.800 -0.040 0.000 2.582 28 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.288 28 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.288 28 G C 0.481 175.386 174.900 0.009 0.000 1.247 28 G CA 0.540 45.632 45.100 -0.013 0.000 0.972 28 G HN 0.625 nan 8.290 nan 0.000 0.557 29 N N 0.854 119.570 118.700 0.027 0.000 2.364 29 N HA -0.031 4.708 4.740 -0.002 0.000 0.183 29 N C 1.867 177.433 175.510 0.092 0.000 1.022 29 N CA 1.468 54.591 53.050 0.123 0.000 0.883 29 N CB -0.239 38.252 38.487 0.006 0.000 0.965 29 N HN 0.593 nan 8.380 nan 0.000 0.438 30 E N 0.859 121.056 120.200 -0.006 0.000 2.409 30 E HA 0.011 4.360 4.350 -0.002 0.000 0.198 30 E C 1.427 177.980 176.600 -0.078 0.000 1.024 30 E CA 0.512 56.902 56.400 -0.015 0.000 0.861 30 E CB 0.070 29.758 29.700 -0.020 0.000 0.788 30 E HN 0.299 nan 8.360 nan 0.000 0.521 31 R N -1.051 119.294 120.500 -0.259 0.000 2.189 31 R HA -0.017 4.322 4.340 -0.002 0.000 0.218 31 R C -0.040 175.996 176.300 -0.440 0.000 1.074 31 R CA 0.571 56.410 56.100 -0.434 0.000 0.991 31 R CB 0.058 29.885 30.300 -0.788 0.000 0.883 31 R HN 0.132 nan 8.270 nan 0.000 0.457 32 Y N 0.503 120.823 120.300 0.032 0.000 2.528 32 Y HA 0.307 4.856 4.550 -0.002 0.000 0.335 32 Y C 0.174 176.091 175.900 0.029 0.000 1.093 32 Y CA -1.460 56.647 58.100 0.012 0.000 1.134 32 Y CB 1.253 39.707 38.460 -0.009 0.000 1.253 32 Y HN -0.005 nan 8.280 nan 0.000 0.478 33 E N 0.048 120.345 120.200 0.163 0.000 2.429 33 E HA 0.856 5.205 4.350 -0.002 0.000 0.276 33 E C -0.658 175.804 176.600 -0.229 0.000 0.953 33 E CA -1.251 55.201 56.400 0.087 0.000 0.787 33 E CB 2.686 32.522 29.700 0.226 0.000 1.307 33 E HN 0.903 nan 8.360 nan 0.000 0.458 34 G N -0.116 108.297 108.800 -0.646 0.000 2.361 34 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.331 34 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.331 34 G C -0.565 173.581 174.900 -1.256 0.000 1.324 34 G CA -0.324 43.825 45.100 -1.584 0.000 0.984 34 G HN 0.672 nan 8.290 nan 0.000 0.586 35 Y N -0.182 119.259 120.300 -1.431 0.000 2.128 35 Y HA -0.145 4.404 4.550 -0.002 0.000 0.284 35 Y C 3.010 178.827 175.900 -0.138 0.000 1.154 35 Y CA 3.152 60.944 58.100 -0.514 0.000 1.149 35 Y CB -0.282 38.129 38.460 -0.080 0.000 0.976 35 Y HN 0.555 nan 8.280 nan 0.000 0.505 36 C N -0.889 118.489 119.300 0.130 0.000 2.446 36 C HA -0.078 4.381 4.460 -0.002 0.000 0.279 36 C C 2.695 177.638 174.990 -0.078 0.000 1.366 36 C CA 0.777 59.832 59.018 0.062 0.000 1.763 36 C CB -1.066 26.746 27.740 0.120 0.000 1.929 36 C HN 0.531 nan 8.230 nan 0.000 0.509 37 V N 1.188 121.048 119.914 -0.090 0.000 2.307 37 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 37 V C 2.127 178.220 176.094 -0.001 0.000 1.045 37 V CA 2.188 64.477 62.300 -0.019 0.000 1.024 37 V CB -0.668 31.169 31.823 0.023 0.000 0.651 37 V HN 0.432 nan 8.190 nan 0.000 0.449 38 D N -0.054 120.340 120.400 -0.009 0.000 2.117 38 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 38 D C 1.947 178.190 176.300 -0.096 0.000 0.987 38 D CA 1.101 55.111 54.000 0.016 0.000 0.829 38 D CB -0.341 40.529 40.800 0.115 0.000 0.961 38 D HN 0.309 nan 8.370 nan 0.000 0.460 39 L N 0.933 122.023 121.223 -0.221 0.000 2.046 39 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 39 L C 2.121 178.856 176.870 -0.225 0.000 1.077 39 L CA 1.751 56.428 54.840 -0.271 0.000 0.747 39 L CB -0.973 40.846 42.059 -0.400 0.000 0.896 39 L HN -0.015 nan 8.230 nan 0.000 0.432 40 A N -0.346 122.341 122.820 -0.222 0.000 1.873 40 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 40 A C 2.490 179.829 177.584 -0.409 0.000 1.193 40 A CA 2.371 54.215 52.037 -0.322 0.000 0.629 40 A CB -1.377 17.439 19.000 -0.307 0.000 0.826 40 A HN 0.591 nan 8.150 nan 0.000 0.447 41 A N -0.667 122.042 122.820 -0.186 0.000 1.892 41 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 41 A C 1.995 179.527 177.584 -0.087 0.000 1.188 41 A CA 1.955 53.970 52.037 -0.036 0.000 0.631 41 A CB -0.523 18.533 19.000 0.094 0.000 0.822 41 A HN 0.520 nan 8.150 nan 0.000 0.447 42 E N -0.298 119.859 120.200 -0.072 0.000 2.047 42 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 42 E C 2.112 178.710 176.600 -0.003 0.000 0.987 42 E CA 0.892 57.297 56.400 0.009 0.000 0.799 42 E CB -0.383 29.313 29.700 -0.007 0.000 0.752 42 E HN 0.552 nan 8.360 nan 0.000 0.449 43 I N 1.210 121.692 120.570 -0.146 0.000 2.163 43 I HA -0.250 3.919 4.170 -0.002 0.000 0.243 43 I C 2.413 178.325 176.117 -0.341 0.000 1.085 43 I CA 1.263 62.463 61.300 -0.167 0.000 1.347 43 I CB -1.438 36.479 38.000 -0.138 0.000 1.044 43 I HN -0.041 nan 8.210 nan 0.000 0.408 44 A N 0.817 123.264 122.820 -0.621 0.000 1.930 44 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 44 A C 2.649 179.817 177.584 -0.692 0.000 1.175 44 A CA 2.429 53.692 52.037 -1.291 0.000 0.627 44 A CB -0.801 17.619 19.000 -0.967 0.000 0.815 44 A HN 0.426 nan 8.150 nan 0.000 0.443 45 K N -0.545 119.665 120.400 -0.317 0.000 2.026 45 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 45 K C 1.926 178.387 176.600 -0.232 0.000 1.048 45 K CA 1.720 57.878 56.287 -0.215 0.000 0.929 45 K CB -1.316 31.087 32.500 -0.162 0.000 0.713 45 K HN 0.808 nan 8.250 nan 0.000 0.439 46 H N -1.025 117.939 119.070 -0.176 0.000 2.428 46 H HA -0.011 4.544 4.556 -0.002 0.000 0.296 46 H C 2.043 177.307 175.328 -0.105 0.000 1.062 46 H CA 1.460 57.440 56.048 -0.113 0.000 1.350 46 H CB -0.043 29.667 29.762 -0.087 0.000 1.403 46 H HN 0.524 nan 8.280 nan 0.000 0.533 47 C N -0.049 119.214 119.300 -0.061 0.000 2.696 47 C HA 0.232 4.691 4.460 -0.002 0.000 0.264 47 C C 1.595 176.579 174.990 -0.009 0.000 1.288 47 C CA 0.571 59.584 59.018 -0.007 0.000 1.717 47 C CB -0.544 27.252 27.740 0.093 0.000 1.893 47 C HN 0.798 nan 8.230 nan 0.000 0.577 48 G N 1.797 110.519 108.800 -0.130 0.000 2.298 48 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.287 48 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.287 48 G C -0.347 174.588 174.900 0.058 0.000 1.075 48 G CA 0.504 45.574 45.100 -0.051 0.000 0.960 48 G HN 0.753 nan 8.290 nan 0.000 0.502 49 F N -2.311 117.669 119.950 0.049 0.000 2.588 49 F HA 0.959 5.485 4.527 -0.002 0.000 0.314 49 F C -0.153 175.724 175.800 0.129 0.000 1.069 49 F CA -1.821 56.219 58.000 0.067 0.000 0.931 49 F CB 0.761 39.793 39.000 0.053 0.000 1.260 49 F HN 0.401 nan 8.300 nan 0.000 0.465 50 K N 1.279 121.942 120.400 0.440 0.000 2.098 50 K HA 0.750 5.069 4.320 -0.002 0.000 0.261 50 K C -1.666 175.234 176.600 0.501 0.000 0.987 50 K CA 0.035 56.530 56.287 0.347 0.000 0.916 50 K CB 0.767 33.352 32.500 0.141 0.000 1.039 50 K HN 1.163 nan 8.250 nan 0.000 0.455 51 Y N -1.905 118.527 120.300 0.220 0.000 2.638 51 Y HA 0.679 5.228 4.550 -0.002 0.000 0.335 51 Y C -0.660 175.300 175.900 0.100 0.000 1.155 51 Y CA -1.527 56.681 58.100 0.181 0.000 1.046 51 Y CB 1.746 40.396 38.460 0.317 0.000 1.303 51 Y HN 0.616 nan 8.280 nan 0.000 0.460 52 K N 3.297 123.768 120.400 0.118 0.000 2.545 52 K HA 0.547 4.866 4.320 -0.002 0.000 0.252 52 K C -1.783 174.901 176.600 0.140 0.000 0.948 52 K CA -0.588 55.717 56.287 0.030 0.000 0.827 52 K CB 1.220 33.728 32.500 0.014 0.000 1.128 52 K HN 0.907 nan 8.250 nan 0.000 0.429 53 L N 3.612 124.929 121.223 0.158 0.000 2.416 53 L HA 0.255 4.594 4.340 -0.002 0.000 0.272 53 L C 0.293 177.167 176.870 0.007 0.000 1.161 53 L CA -0.018 54.876 54.840 0.089 0.000 0.845 53 L CB 1.016 43.104 42.059 0.049 0.000 1.119 53 L HN 0.791 nan 8.230 nan 0.000 0.464 54 T N 0.932 115.448 114.554 -0.063 0.000 2.921 54 T HA 0.502 4.851 4.350 -0.002 0.000 0.297 54 T C -0.439 174.182 174.700 -0.132 0.000 1.013 54 T CA -0.878 61.183 62.100 -0.065 0.000 0.990 54 T CB 1.357 70.212 68.868 -0.022 0.000 1.023 54 T HN 0.178 nan 8.240 nan 0.000 0.447 55 I N 3.785 124.272 120.570 -0.139 0.000 2.452 55 I HA 0.162 4.331 4.170 -0.002 0.000 0.287 55 I C 1.266 177.325 176.117 -0.095 0.000 1.079 55 I CA -0.755 60.456 61.300 -0.148 0.000 1.387 55 I CB 0.809 38.737 38.000 -0.121 0.000 1.404 55 I HN 0.677 nan 8.210 nan 0.000 0.522 56 V N 7.784 127.631 119.914 -0.112 0.000 2.644 56 V HA 0.022 4.141 4.120 -0.002 0.000 0.305 56 V C 1.611 177.671 176.094 -0.056 0.000 1.053 56 V CA 0.971 63.221 62.300 -0.083 0.000 1.186 56 V CB 1.047 32.805 31.823 -0.109 0.000 0.895 56 V HN 1.034 nan 8.190 nan 0.000 0.490 57 G N 4.864 113.646 108.800 -0.030 0.000 2.421 57 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 57 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 57 G C 0.856 175.750 174.900 -0.010 0.000 1.171 57 G CA 0.849 45.940 45.100 -0.015 0.000 0.775 57 G HN 1.013 nan 8.290 nan 0.000 0.543 58 D N -0.169 120.228 120.400 -0.004 0.000 2.319 58 D HA 0.214 4.853 4.640 -0.002 0.000 0.230 58 D C 1.661 177.960 176.300 -0.002 0.000 1.094 58 D CA 0.298 54.301 54.000 0.005 0.000 0.856 58 D CB -0.774 40.040 40.800 0.023 0.000 0.915 58 D HN 0.436 nan 8.370 nan 0.000 0.517 59 G N 0.276 109.059 108.800 -0.029 0.000 2.269 59 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.277 59 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.277 59 G C 0.120 174.986 174.900 -0.056 0.000 1.008 59 G CA 0.717 45.787 45.100 -0.049 0.000 0.774 59 G HN 0.508 nan 8.290 nan 0.000 0.511 60 K N -2.034 118.335 120.400 -0.051 0.000 2.295 60 K HA 0.603 4.922 4.320 -0.002 0.000 0.239 60 K C 0.577 177.138 176.600 -0.066 0.000 0.991 60 K CA -1.087 55.206 56.287 0.009 0.000 0.845 60 K CB 1.127 33.678 32.500 0.085 0.000 1.197 60 K HN -0.012 nan 8.250 nan 0.000 0.441 61 Y N 0.253 120.581 120.300 0.046 0.000 2.231 61 Y HA 0.134 4.682 4.550 -0.002 0.000 0.294 61 Y C 1.055 177.005 175.900 0.083 0.000 1.120 61 Y CA 0.963 59.088 58.100 0.042 0.000 1.141 61 Y CB 0.620 39.102 38.460 0.037 0.000 1.022 61 Y HN 0.773 nan 8.280 nan 0.000 0.523 62 G N -0.648 108.328 108.800 0.294 0.000 2.196 62 G HA2 0.486 4.445 3.960 -0.002 0.000 0.215 62 G HA3 0.486 4.445 3.960 -0.002 0.000 0.215 62 G C -1.744 173.404 174.900 0.413 0.000 1.640 62 G CA -0.474 44.820 45.100 0.323 0.000 0.946 62 G HN 0.430 nan 8.290 nan 0.000 0.710 63 A N 2.456 125.507 122.820 0.385 0.000 2.572 63 A HA 0.924 5.243 4.320 -0.002 0.000 0.295 63 A C -0.309 177.171 177.584 -0.172 0.000 1.072 63 A CA -0.780 51.354 52.037 0.162 0.000 0.691 63 A CB 1.864 20.901 19.000 0.062 0.000 1.291 63 A HN 1.101 nan 8.150 nan 0.000 0.404 64 R N 1.828 121.894 120.500 -0.724 0.000 2.229 64 R HA 0.186 4.525 4.340 -0.002 0.000 0.332 64 R C -1.032 175.007 176.300 -0.435 0.000 0.989 64 R CA -0.453 55.069 56.100 -0.963 0.000 0.842 64 R CB 0.686 30.044 30.300 -1.570 0.000 1.119 64 R HN 0.861 nan 8.270 nan 0.000 0.456 65 D N 3.799 124.038 120.400 -0.269 0.000 2.451 65 D HA -0.027 4.612 4.640 -0.002 0.000 0.254 65 D C -0.646 175.565 176.300 -0.150 0.000 1.204 65 D CA 0.220 54.130 54.000 -0.151 0.000 0.896 65 D CB 0.801 41.548 40.800 -0.088 0.000 1.136 65 D HN 0.598 nan 8.370 nan 0.000 0.499 66 A N 3.478 126.228 122.820 -0.116 0.000 2.522 66 A HA 0.459 4.778 4.320 -0.002 0.000 0.256 66 A C 1.149 178.696 177.584 -0.061 0.000 1.086 66 A CA 1.042 53.026 52.037 -0.089 0.000 0.763 66 A CB -0.264 18.700 19.000 -0.061 0.000 1.024 66 A HN 0.931 nan 8.150 nan 0.000 0.502 67 D N 0.741 121.107 120.400 -0.056 0.000 2.511 67 D HA -0.243 4.396 4.640 -0.002 0.000 0.250 67 D C 1.494 177.772 176.300 -0.037 0.000 0.782 67 D CA 1.523 55.501 54.000 -0.037 0.000 1.711 67 D CB -1.786 nan 40.800 nan 0.000 1.347 67 D HN 1.039 nan 8.370 nan 0.000 0.692 68 T N -0.405 114.123 114.554 -0.043 0.000 3.043 68 T HA 0.130 4.479 4.350 -0.002 0.000 0.263 68 T C 1.013 175.689 174.700 -0.040 0.000 1.094 68 T CA 2.157 64.235 62.100 -0.036 0.000 1.127 68 T CB -0.320 68.527 68.868 -0.036 0.000 0.905 68 T HN 0.709 nan 8.240 nan 0.000 0.490 69 K N 0.534 120.888 120.400 -0.077 0.000 3.209 69 K HA -0.135 4.184 4.320 -0.002 0.000 0.289 69 K C -0.188 176.365 176.600 -0.079 0.000 1.191 69 K CA 0.427 56.650 56.287 -0.107 0.000 0.851 69 K CB -2.510 29.961 32.500 -0.047 0.000 1.242 69 K HN 0.507 nan 8.250 nan 0.000 0.480 70 I N 0.425 120.967 120.570 -0.048 0.000 2.365 70 I HA 0.149 4.318 4.170 -0.002 0.000 0.291 70 I C 0.643 176.808 176.117 0.081 0.000 1.004 70 I CA -0.655 60.696 61.300 0.084 0.000 1.311 70 I CB 0.513 38.530 38.000 0.030 0.000 1.401 70 I HN -0.020 nan 8.210 nan 0.000 0.491 71 W N 6.373 127.848 121.300 0.292 0.000 2.287 71 W HA 0.170 4.830 4.660 -0.000 0.000 0.313 71 W C 0.529 177.180 176.519 0.220 0.000 1.267 71 W CA -0.196 57.265 57.345 0.193 0.000 1.201 71 W CB 0.596 30.100 29.460 0.074 0.000 1.196 71 W HN 0.524 nan 8.180 nan 0.000 0.536 72 N N 1.846 120.764 118.700 0.364 0.000 2.643 72 N HA 0.776 5.515 4.740 -0.002 0.000 0.305 72 N C 0.626 176.271 175.510 0.225 0.000 1.283 72 N CA 0.144 53.341 53.050 0.244 0.000 0.946 72 N CB 0.009 38.582 38.487 0.144 0.000 1.149 72 N HN 0.687 nan 8.380 nan 0.000 0.600 73 G N -0.774 108.108 108.800 0.137 0.000 2.601 73 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.252 73 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.252 73 G C 0.660 175.586 174.900 0.042 0.000 1.294 73 G CA 0.506 45.654 45.100 0.080 0.000 0.912 73 G HN 0.663 nan 8.290 nan 0.000 0.574 74 M N -0.537 119.057 119.600 -0.010 0.000 2.159 74 M HA -0.089 4.390 4.480 -0.002 0.000 0.263 74 M C 2.793 179.058 176.300 -0.058 0.000 1.063 74 M CA 1.999 57.269 55.300 -0.049 0.000 1.110 74 M CB -0.525 32.024 32.600 -0.085 0.000 1.374 74 M HN 0.382 nan 8.290 nan 0.000 0.411 75 V N 0.302 120.192 119.914 -0.041 0.000 2.332 75 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 75 V C 2.589 178.571 176.094 -0.187 0.000 1.055 75 V CA 2.217 64.412 62.300 -0.176 0.000 1.038 75 V CB -1.716 29.978 31.823 -0.216 0.000 0.651 75 V HN 0.630 nan 8.190 nan 0.000 0.450 76 G N -0.553 108.262 108.800 0.025 0.000 2.446 76 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 76 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 76 G C 1.457 176.413 174.900 0.093 0.000 1.168 76 G CA 0.902 46.089 45.100 0.145 0.000 0.771 76 G HN 0.574 nan 8.290 nan 0.000 0.551 77 E N -0.033 120.200 120.200 0.054 0.000 2.153 77 E HA -0.050 4.299 4.350 -0.002 0.000 0.194 77 E C 2.545 179.114 176.600 -0.050 0.000 0.988 77 E CA 0.474 56.890 56.400 0.028 0.000 0.811 77 E CB -0.136 29.564 29.700 -0.000 0.000 0.746 77 E HN 0.439 nan 8.360 nan 0.000 0.466 78 L N 0.094 121.237 121.223 -0.133 0.000 2.095 78 L HA -0.120 4.219 4.340 -0.002 0.000 0.204 78 L C 2.436 179.158 176.870 -0.247 0.000 1.080 78 L CA 0.524 55.251 54.840 -0.189 0.000 0.759 78 L CB -0.350 41.563 42.059 -0.243 0.000 0.914 78 L HN 0.013 nan 8.230 nan 0.000 0.439 79 V N -0.995 118.689 119.914 -0.382 0.000 2.407 79 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 79 V C 1.755 177.550 176.094 -0.498 0.000 1.055 79 V CA 1.723 63.691 62.300 -0.555 0.000 1.049 79 V CB -0.600 30.706 31.823 -0.860 0.000 0.662 79 V HN 0.369 nan 8.190 nan 0.000 0.455 80 Y N 0.096 120.375 120.300 -0.034 0.000 2.468 80 Y HA 0.487 5.036 4.550 -0.002 0.000 0.268 80 Y C 1.777 177.662 175.900 -0.025 0.000 1.177 80 Y CA 0.053 58.146 58.100 -0.012 0.000 1.265 80 Y CB -0.075 38.392 38.460 0.012 0.000 1.103 80 Y HN 0.292 nan 8.280 nan 0.000 0.522 81 G N 0.035 108.853 108.800 0.030 0.000 2.132 81 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.234 81 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.234 81 G C 1.272 176.176 174.900 0.006 0.000 0.989 81 G CA 0.333 45.434 45.100 0.003 0.000 0.676 81 G HN 0.247 nan 8.290 nan 0.000 0.522 82 K N -0.317 120.093 120.400 0.017 0.000 2.262 82 K HA 0.481 4.800 4.320 -0.002 0.000 0.200 82 K C 1.277 177.865 176.600 -0.020 0.000 1.049 82 K CA 1.257 57.550 56.287 0.009 0.000 0.979 82 K CB 0.315 32.832 32.500 0.027 0.000 0.773 82 K HN 1.010 nan 8.250 nan 0.000 0.474 83 A N 0.911 123.706 122.820 -0.042 0.000 2.423 83 A HA 0.419 4.738 4.320 -0.002 0.000 0.304 83 A C -0.311 177.220 177.584 -0.088 0.000 1.104 83 A CA -0.636 51.364 52.037 -0.062 0.000 0.757 83 A CB 1.241 20.201 19.000 -0.066 0.000 1.313 83 A HN -0.075 nan 8.150 nan 0.000 0.423 84 D N -0.181 120.157 120.400 -0.103 0.000 2.327 84 D HA 0.212 4.851 4.640 -0.002 0.000 0.205 84 D C 0.049 176.256 176.300 -0.155 0.000 0.989 84 D CA 1.199 55.118 54.000 -0.135 0.000 0.873 84 D CB 0.664 41.364 40.800 -0.165 0.000 0.955 84 D HN 0.473 nan 8.370 nan 0.000 0.515 85 I N -0.538 119.948 120.570 -0.140 0.000 2.842 85 I HA 0.414 4.583 4.170 -0.002 0.000 0.296 85 I C -2.109 173.943 176.117 -0.109 0.000 1.538 85 I CA -0.787 60.432 61.300 -0.136 0.000 0.994 85 I CB 2.016 39.927 38.000 -0.147 0.000 1.372 85 I HN -0.200 nan 8.210 nan 0.000 0.478 86 A N 7.662 130.422 122.820 -0.100 0.000 2.304 86 A HA 0.807 5.126 4.320 -0.002 0.000 0.314 86 A C -1.123 176.439 177.584 -0.037 0.000 1.187 86 A CA -0.407 51.584 52.037 -0.076 0.000 0.810 86 A CB 0.725 19.677 19.000 -0.081 0.000 1.183 86 A HN 0.543 nan 8.150 nan 0.000 0.487 87 I N 2.561 123.099 120.570 -0.053 0.000 2.437 87 I HA 0.613 4.782 4.170 -0.002 0.000 0.279 87 I C 0.221 176.311 176.117 -0.044 0.000 1.028 87 I CA 0.049 61.314 61.300 -0.059 0.000 1.142 87 I CB 1.242 39.171 38.000 -0.118 0.000 1.266 87 I HN 0.799 nan 8.210 nan 0.000 0.461 88 A N 7.525 130.365 122.820 0.033 0.000 2.540 88 A HA 0.698 5.017 4.320 -0.002 0.000 0.291 88 A C -2.790 174.760 177.584 -0.056 0.000 1.083 88 A CA -0.945 51.070 52.037 -0.037 0.000 0.650 88 A CB 1.311 20.243 19.000 -0.113 0.000 1.292 88 A HN 0.345 nan 8.150 nan 0.000 0.435 89 P HA 0.255 nan 4.420 nan 0.000 0.231 89 P C -0.753 176.053 177.300 -0.823 0.000 1.756 89 P CA 0.192 62.471 63.100 -1.368 0.000 0.990 89 P CB -0.455 30.158 31.700 -1.812 0.000 1.973 90 L N 1.802 122.894 121.223 -0.218 0.000 2.257 90 L HA 0.335 4.673 4.340 -0.002 0.000 0.290 90 L C 0.068 177.054 176.870 0.192 0.000 1.044 90 L CA 0.094 55.015 54.840 0.135 0.000 0.810 90 L CB 0.807 43.029 42.059 0.273 0.000 1.193 90 L HN -0.073 nan 8.230 nan 0.000 0.425 91 T N 6.345 120.981 114.554 0.137 0.000 2.851 91 T HA 0.357 4.706 4.350 -0.002 0.000 0.298 91 T C 0.528 175.054 174.700 -0.290 0.000 0.977 91 T CA -0.009 62.100 62.100 0.015 0.000 1.126 91 T CB 0.112 68.966 68.868 -0.024 0.000 0.916 91 T HN 0.413 nan 8.240 nan 0.000 0.529 92 I N 4.264 124.494 120.570 -0.567 0.000 2.517 92 I HA 0.223 4.392 4.170 -0.002 0.000 0.285 92 I C 1.130 176.974 176.117 -0.455 0.000 1.106 92 I CA 0.086 60.791 61.300 -0.991 0.000 1.402 92 I CB 0.200 37.725 38.000 -0.792 0.000 1.399 92 I HN 0.716 nan 8.210 nan 0.000 0.535 93 T N 2.940 117.318 114.554 -0.292 0.000 2.883 93 T HA 0.335 4.684 4.350 -0.002 0.000 0.296 93 T C 0.395 175.099 174.700 0.007 0.000 1.117 93 T CA -0.889 61.161 62.100 -0.084 0.000 1.006 93 T CB 1.637 70.505 68.868 -0.000 0.000 1.191 93 T HN 0.359 nan 8.240 nan 0.000 0.508 94 L N 2.543 123.778 121.223 0.019 0.000 2.027 94 L HA 0.047 4.386 4.340 -0.002 0.000 0.206 94 L C 2.683 179.609 176.870 0.092 0.000 1.074 94 L CA 2.512 57.379 54.840 0.045 0.000 0.745 94 L CB -0.971 41.103 42.059 0.024 0.000 0.898 94 L HN 0.789 nan 8.230 nan 0.000 0.433 95 V N -2.266 117.722 119.914 0.123 0.000 2.490 95 V HA -0.221 3.898 4.120 -0.002 0.000 0.250 95 V C 2.564 178.804 176.094 0.243 0.000 1.061 95 V CA 1.901 64.325 62.300 0.206 0.000 1.064 95 V CB -1.060 30.915 31.823 0.253 0.000 0.670 95 V HN 0.470 nan 8.190 nan 0.000 0.461 96 R N 0.343 120.962 120.500 0.197 0.000 2.090 96 R HA -0.048 4.291 4.340 -0.002 0.000 0.228 96 R C 2.378 178.725 176.300 0.078 0.000 1.110 96 R CA 1.417 57.560 56.100 0.072 0.000 0.973 96 R CB -0.327 30.122 30.300 0.248 0.000 0.869 96 R HN 0.608 nan 8.270 nan 0.000 0.440 97 E N 1.184 121.504 120.200 0.199 0.000 2.268 97 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 97 E C 1.163 177.791 176.600 0.048 0.000 0.995 97 E CA 1.148 57.654 56.400 0.176 0.000 0.836 97 E CB 0.158 29.959 29.700 0.170 0.000 0.763 97 E HN 0.315 nan 8.360 nan 0.000 0.491 98 E N -0.929 119.296 120.200 0.041 0.000 2.216 98 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 98 E C 1.647 178.232 176.600 -0.025 0.000 0.988 98 E CA 1.175 57.591 56.400 0.027 0.000 0.834 98 E CB 0.394 30.138 29.700 0.074 0.000 0.772 98 E HN 0.358 nan 8.360 nan 0.000 0.479 99 V N -1.651 118.196 119.914 -0.111 0.000 3.604 99 V HA 0.302 4.421 4.120 -0.002 0.000 0.277 99 V C 0.582 176.493 176.094 -0.305 0.000 1.399 99 V CA -0.368 61.804 62.300 -0.214 0.000 1.034 99 V CB -0.232 31.384 31.823 -0.345 0.000 0.824 99 V HN 0.122 nan 8.190 nan 0.000 0.439 100 I N -2.925 117.458 120.570 -0.312 0.000 3.191 100 I HA 0.735 4.904 4.170 -0.002 0.000 0.313 100 I C -1.760 174.162 176.117 -0.324 0.000 1.193 100 I CA -0.760 60.320 61.300 -0.367 0.000 0.968 100 I CB 2.341 40.023 38.000 -0.529 0.000 1.262 100 I HN -0.192 nan 8.210 nan 0.000 0.456 101 D N 2.301 122.504 120.400 -0.328 0.000 2.168 101 D HA 0.551 5.190 4.640 -0.002 0.000 0.246 101 D C -1.328 174.782 176.300 -0.316 0.000 1.050 101 D CA 0.308 54.181 54.000 -0.212 0.000 0.857 101 D CB 1.743 42.466 40.800 -0.128 0.000 1.169 101 D HN 0.287 nan 8.370 nan 0.000 0.453 102 F N 0.702 120.635 119.950 -0.028 0.000 2.495 102 F HA 0.237 4.762 4.527 -0.002 0.000 0.327 102 F C 1.163 176.973 175.800 0.016 0.000 1.103 102 F CA -0.857 57.143 58.000 -0.000 0.000 0.949 102 F CB 1.455 40.455 39.000 -0.000 0.000 1.142 102 F HN 0.136 nan 8.300 nan 0.000 0.457 103 S N 2.734 118.584 115.700 0.250 0.000 2.596 103 S HA 0.289 4.758 4.470 -0.002 0.000 0.260 103 S C 0.080 174.779 174.600 0.164 0.000 1.336 103 S CA -1.015 57.290 58.200 0.176 0.000 0.993 103 S CB 0.468 63.774 63.200 0.178 0.000 0.923 103 S HN 0.400 nan 8.310 nan 0.000 0.567 104 K N 1.712 122.177 120.400 0.109 0.000 2.440 104 K HA 0.202 4.521 4.320 -0.002 0.000 0.270 104 K C -2.288 174.366 176.600 0.090 0.000 0.980 104 K CA -1.611 54.718 56.287 0.070 0.000 0.953 104 K CB -0.728 31.802 32.500 0.049 0.000 0.925 104 K HN 0.555 nan 8.250 nan 0.000 0.497 105 P HA -0.014 nan 4.420 nan 0.000 0.268 105 P C 0.175 177.498 177.300 0.037 0.000 1.204 105 P CA 0.099 63.165 63.100 -0.056 0.000 0.768 105 P CB 0.123 31.727 31.700 -0.161 0.000 0.842 106 F N 0.937 120.934 119.950 0.078 0.000 2.746 106 F HA 0.487 5.013 4.527 -0.002 0.000 0.297 106 F C 0.613 176.476 175.800 0.105 0.000 1.113 106 F CA -0.328 57.740 58.000 0.113 0.000 1.367 106 F CB 0.244 39.353 39.000 0.182 0.000 1.111 106 F HN 0.116 nan 8.300 nan 0.000 0.590 107 M N 0.395 119.771 119.600 -0.372 0.000 2.414 107 M HA 0.464 4.943 4.480 -0.002 0.000 0.287 107 M C -1.521 174.503 176.300 -0.461 0.000 1.181 107 M CA -0.371 54.740 55.300 -0.315 0.000 0.933 107 M CB 2.187 34.628 32.600 -0.265 0.000 1.732 107 M HN -0.112 nan 8.290 nan 0.000 0.486 108 S N 4.697 120.179 115.700 -0.362 0.000 2.578 108 S HA 0.895 5.364 4.470 -0.002 0.000 0.283 108 S C -1.119 173.228 174.600 -0.421 0.000 1.195 108 S CA -0.796 57.184 58.200 -0.368 0.000 1.050 108 S CB 1.457 64.515 63.200 -0.237 0.000 1.012 108 S HN 0.579 nan 8.310 nan 0.000 0.511 109 L N -0.557 120.408 121.223 -0.430 0.000 2.775 109 L HA 0.978 5.317 4.340 -0.002 0.000 0.263 109 L C -0.601 176.086 176.870 -0.305 0.000 1.017 109 L CA -0.647 53.974 54.840 -0.365 0.000 0.891 109 L CB 1.044 42.825 42.059 -0.463 0.000 1.482 109 L HN 0.761 nan 8.230 nan 0.000 0.410 110 G N 0.717 109.369 108.800 -0.245 0.000 2.612 110 G HA2 0.649 4.608 3.960 -0.002 0.000 0.298 110 G HA3 0.649 4.608 3.960 -0.002 0.000 0.298 110 G C -0.781 173.960 174.900 -0.264 0.000 1.336 110 G CA -0.879 44.061 45.100 -0.266 0.000 0.953 110 G HN 0.688 nan 8.290 nan 0.000 0.482 111 I N 1.494 121.841 120.570 -0.372 0.000 2.815 111 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 111 I C 0.967 176.947 176.117 -0.229 0.000 1.209 111 I CA 0.685 61.778 61.300 -0.345 0.000 1.431 111 I CB 0.900 38.552 38.000 -0.580 0.000 1.351 111 I HN 0.611 nan 8.210 nan 0.000 0.585 112 S N 6.032 121.647 115.700 -0.141 0.000 2.671 112 S HA 0.703 5.172 4.470 -0.002 0.000 0.277 112 S C -0.868 173.701 174.600 -0.051 0.000 1.165 112 S CA -0.988 57.164 58.200 -0.079 0.000 0.822 112 S CB 1.644 64.813 63.200 -0.052 0.000 1.150 112 S HN 0.396 nan 8.310 nan 0.000 0.479 113 I N 1.580 122.136 120.570 -0.024 0.000 2.378 113 I HA 0.415 4.584 4.170 -0.002 0.000 0.291 113 I C -0.329 175.796 176.117 0.014 0.000 0.992 113 I CA -0.492 60.799 61.300 -0.015 0.000 1.154 113 I CB 1.748 39.735 38.000 -0.021 0.000 1.315 113 I HN 0.691 nan 8.210 nan 0.000 0.448 114 M N 8.678 128.302 119.600 0.041 0.000 2.129 114 M HA 0.613 5.092 4.480 -0.002 0.000 0.348 114 M C -1.072 175.284 176.300 0.094 0.000 1.116 114 M CA -0.472 54.885 55.300 0.094 0.000 1.022 114 M CB 1.005 33.710 32.600 0.175 0.000 1.599 114 M HN 0.602 nan 8.290 nan 0.000 0.449 115 I N 1.163 121.778 120.570 0.075 0.000 2.846 115 I HA 0.637 4.806 4.170 -0.002 0.000 0.307 115 I C -0.828 175.336 176.117 0.078 0.000 1.053 115 I CA -1.242 60.099 61.300 0.069 0.000 1.050 115 I CB 1.699 39.722 38.000 0.038 0.000 1.239 115 I HN 0.602 nan 8.210 nan 0.000 0.439 116 K N 3.032 123.480 120.400 0.080 0.000 2.382 116 K HA 0.195 4.514 4.320 -0.002 0.000 0.275 116 K C -0.430 176.200 176.600 0.051 0.000 1.009 116 K CA -0.008 56.320 56.287 0.069 0.000 0.970 116 K CB 0.608 33.150 32.500 0.071 0.000 0.934 116 K HN 0.554 nan 8.250 nan 0.000 0.479 117 K N 2.110 122.537 120.400 0.044 0.000 2.484 117 K HA 0.082 4.401 4.320 -0.002 0.000 0.280 117 K C 0.747 177.364 176.600 0.029 0.000 1.013 117 K CA 1.110 57.418 56.287 0.034 0.000 1.029 117 K CB 0.333 32.852 32.500 0.031 0.000 0.902 117 K HN 0.904 nan 8.250 nan 0.000 0.481 118 G N 2.098 110.913 108.800 0.025 0.000 2.194 118 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.236 118 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.236 118 G C 0.220 175.132 174.900 0.020 0.000 0.987 118 G CA -0.059 45.054 45.100 0.020 0.000 0.635 118 G HN 0.583 nan 8.290 nan 0.000 0.520 119 T N 3.174 117.742 114.554 0.024 0.000 2.888 119 T HA 0.426 4.775 4.350 -0.002 0.000 0.301 119 T C -1.723 172.983 174.700 0.011 0.000 1.001 119 T CA 0.104 62.217 62.100 0.021 0.000 1.147 119 T CB 1.323 70.207 68.868 0.027 0.000 0.931 119 T HN 0.091 nan 8.240 nan 0.000 0.541 120 P HA 0.268 nan 4.420 nan 0.000 0.232 120 P C -0.794 176.500 177.300 -0.010 0.000 1.738 120 P CA 0.077 63.177 63.100 -0.000 0.000 0.948 120 P CB -0.286 31.415 31.700 0.000 0.000 1.943 121 I N 0.429 120.992 120.570 -0.011 0.000 2.607 121 I HA 0.276 4.445 4.170 -0.002 0.000 0.290 121 I C 0.973 177.078 176.117 -0.019 0.000 1.129 121 I CA -0.708 60.577 61.300 -0.025 0.000 1.042 121 I CB 1.906 39.881 38.000 -0.041 0.000 1.242 121 I HN 0.012 nan 8.210 nan 0.000 0.421 122 E N 3.437 123.624 120.200 -0.022 0.000 2.572 122 E HA 0.417 4.766 4.350 -0.002 0.000 0.220 122 E C 0.401 176.994 176.600 -0.012 0.000 0.945 122 E CA 0.662 57.054 56.400 -0.013 0.000 1.070 122 E CB 0.803 30.497 29.700 -0.009 0.000 1.090 122 E HN 0.743 nan 8.360 nan 0.000 0.506 123 S N -3.277 112.410 115.700 -0.021 0.000 2.615 123 S HA 0.644 5.113 4.470 -0.002 0.000 0.268 123 S C 1.256 175.844 174.600 -0.020 0.000 1.146 123 S CA 0.143 58.339 58.200 -0.007 0.000 0.818 123 S CB 0.911 64.112 63.200 0.001 0.000 1.111 123 S HN 0.937 nan 8.310 nan 0.000 0.465 124 A N 0.848 123.689 122.820 0.035 0.000 1.902 124 A HA 0.193 4.512 4.320 -0.002 0.000 0.217 124 A C 2.302 179.888 177.584 0.003 0.000 1.181 124 A CA 2.417 54.490 52.037 0.060 0.000 0.623 124 A CB -2.022 17.160 19.000 0.305 0.000 0.818 124 A HN 1.492 nan 8.150 nan 0.000 0.443 125 E N 0.399 120.602 120.200 0.006 0.000 2.058 125 E HA -0.302 4.047 4.350 -0.002 0.000 0.194 125 E C 1.642 178.213 176.600 -0.048 0.000 0.997 125 E CA 1.776 58.159 56.400 -0.027 0.000 0.801 125 E CB -1.024 28.658 29.700 -0.030 0.000 0.746 125 E HN 0.655 nan 8.360 nan 0.000 0.450 126 D N 0.314 120.682 120.400 -0.053 0.000 2.106 126 D HA -0.123 4.516 4.640 -0.002 0.000 0.191 126 D C 2.119 178.353 176.300 -0.109 0.000 0.997 126 D CA 1.270 55.230 54.000 -0.066 0.000 0.834 126 D CB -0.412 40.354 40.800 -0.056 0.000 0.956 126 D HN 0.427 nan 8.370 nan 0.000 0.448 127 L N 0.930 122.041 121.223 -0.187 0.000 2.079 127 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 127 L C 2.515 179.207 176.870 -0.297 0.000 1.081 127 L CA 1.495 56.120 54.840 -0.358 0.000 0.752 127 L CB -0.501 41.124 42.059 -0.723 0.000 0.896 127 L HN 0.101 nan 8.230 nan 0.000 0.433 128 S N -0.879 114.711 115.700 -0.184 0.000 2.428 128 S HA -0.137 4.332 4.470 -0.002 0.000 0.230 128 S C 1.729 176.312 174.600 -0.029 0.000 1.014 128 S CA 0.565 58.733 58.200 -0.053 0.000 0.957 128 S CB -0.219 62.984 63.200 0.006 0.000 0.784 128 S HN 0.383 nan 8.310 nan 0.000 0.499 129 K N 1.000 121.373 120.400 -0.045 0.000 2.487 129 K HA 0.112 4.431 4.320 -0.002 0.000 0.192 129 K C 0.396 176.978 176.600 -0.030 0.000 1.027 129 K CA 0.179 56.449 56.287 -0.029 0.000 1.054 129 K CB 0.092 32.575 32.500 -0.028 0.000 0.824 129 K HN 0.697 nan 8.250 nan 0.000 0.510 130 Q N -1.788 117.986 119.800 -0.043 0.000 2.615 130 Q HA 0.268 4.607 4.340 -0.002 0.000 0.298 130 Q C 0.238 176.203 176.000 -0.059 0.000 1.023 130 Q CA -0.840 54.940 55.803 -0.039 0.000 0.768 130 Q CB 1.174 29.892 28.738 -0.034 0.000 1.500 130 Q HN -0.037 nan 8.270 nan 0.000 0.441 131 T N -6.137 108.390 114.554 -0.044 0.000 3.046 131 T HA 0.286 4.635 4.350 -0.002 0.000 0.270 131 T C 1.403 176.093 174.700 -0.016 0.000 0.920 131 T CA 0.538 62.603 62.100 -0.058 0.000 0.874 131 T CB -0.234 68.622 68.868 -0.020 0.000 1.214 131 T HN 0.621 nan 8.240 nan 0.000 0.536 132 E N 1.932 122.130 120.200 -0.003 0.000 2.085 132 E HA 0.155 4.504 4.350 -0.002 0.000 0.194 132 E C 0.867 177.486 176.600 0.032 0.000 0.994 132 E CA 1.038 57.447 56.400 0.015 0.000 0.801 132 E CB -0.695 29.012 29.700 0.012 0.000 0.743 132 E HN 0.816 nan 8.360 nan 0.000 0.453 133 I N 0.710 121.299 120.570 0.031 0.000 2.312 133 I HA 0.527 4.696 4.170 -0.002 0.000 0.290 133 I C 0.475 176.650 176.117 0.098 0.000 1.008 133 I CA -0.839 60.498 61.300 0.062 0.000 1.226 133 I CB 1.673 39.699 38.000 0.042 0.000 1.371 133 I HN 0.354 nan 8.210 nan 0.000 0.468 134 A N 6.870 129.767 122.820 0.128 0.000 2.313 134 A HA 0.668 4.987 4.320 -0.002 0.000 0.261 134 A C -0.935 176.687 177.584 0.064 0.000 1.090 134 A CA 0.051 52.172 52.037 0.140 0.000 0.807 134 A CB 0.367 19.526 19.000 0.265 0.000 1.055 134 A HN 0.714 nan 8.150 nan 0.000 0.492 135 Y N -2.288 117.987 120.300 -0.042 0.000 2.521 135 Y HA 0.696 5.246 4.550 -0.001 0.000 0.332 135 Y C -0.087 175.753 175.900 -0.099 0.000 1.121 135 Y CA -0.511 57.400 58.100 -0.314 0.000 1.037 135 Y CB 0.644 38.965 38.460 -0.232 0.000 1.330 135 Y HN 1.073 nan 8.280 nan 0.000 0.452 136 G N 0.332 109.139 108.800 0.012 0.000 2.827 136 G HA2 0.700 4.659 3.960 -0.002 0.000 0.296 136 G HA3 0.700 4.659 3.960 -0.002 0.000 0.296 136 G C -1.229 173.905 174.900 0.390 0.000 1.362 136 G CA -0.471 44.697 45.100 0.112 0.000 0.809 136 G HN 1.178 nan 8.290 nan 0.000 0.522 137 T N -2.602 112.278 114.554 0.544 0.000 2.804 137 T HA 0.660 5.009 4.350 -0.002 0.000 0.290 137 T C -0.481 174.639 174.700 0.701 0.000 1.099 137 T CA -0.638 61.821 62.100 0.598 0.000 1.011 137 T CB 1.468 70.641 68.868 0.509 0.000 1.291 137 T HN 0.891 nan 8.240 nan 0.000 0.523 138 L N 1.352 122.891 121.223 0.527 0.000 2.473 138 L HA 0.384 4.723 4.340 -0.002 0.000 0.268 138 L C 0.037 177.087 176.870 0.301 0.000 1.215 138 L CA 0.285 55.371 54.840 0.410 0.000 0.823 138 L CB -0.141 42.092 42.059 0.289 0.000 1.099 138 L HN 0.667 nan 8.230 nan 0.000 0.483 139 D N 1.250 121.784 120.400 0.223 0.000 2.358 139 D HA 0.153 4.792 4.640 -0.002 0.000 0.244 139 D C 0.526 176.885 176.300 0.099 0.000 1.163 139 D CA 0.627 54.686 54.000 0.099 0.000 0.945 139 D CB 1.155 42.010 40.800 0.092 0.000 1.152 139 D HN 0.689 nan 8.370 nan 0.000 0.451 140 S N -0.890 114.841 115.700 0.051 0.000 3.473 140 S HA -0.129 4.340 4.470 -0.002 0.000 0.339 140 S C 0.441 175.113 174.600 0.120 0.000 1.148 140 S CA 0.830 59.081 58.200 0.084 0.000 0.969 140 S CB -1.222 62.046 63.200 0.114 0.000 0.936 140 S HN 0.719 nan 8.310 nan 0.000 0.530 141 G N 0.305 109.152 108.800 0.078 0.000 2.816 141 G HA2 0.622 4.581 3.960 -0.002 0.000 0.288 141 G HA3 0.622 4.581 3.960 -0.002 0.000 0.288 141 G C 0.633 175.544 174.900 0.017 0.000 1.334 141 G CA 0.044 45.162 45.100 0.031 0.000 0.978 141 G HN 0.594 nan 8.290 nan 0.000 0.493 142 S N -1.024 114.660 115.700 -0.026 0.000 2.402 142 S HA -0.121 4.348 4.470 -0.002 0.000 0.229 142 S C 2.072 176.666 174.600 -0.009 0.000 1.021 142 S CA 2.055 60.245 58.200 -0.016 0.000 0.974 142 S CB -0.551 62.620 63.200 -0.049 0.000 0.800 142 S HN 0.479 nan 8.310 nan 0.000 0.484 143 T N 2.322 116.867 114.554 -0.015 0.000 2.708 143 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 143 T C 1.746 176.578 174.700 0.220 0.000 1.037 143 T CA 1.679 63.804 62.100 0.042 0.000 1.146 143 T CB -0.317 68.582 68.868 0.052 0.000 0.865 143 T HN 0.545 nan 8.240 nan 0.000 0.435 144 K N 0.734 121.255 120.400 0.202 0.000 2.009 144 K HA -0.161 4.158 4.320 -0.002 0.000 0.210 144 K C 2.338 178.954 176.600 0.027 0.000 1.049 144 K CA 1.315 57.734 56.287 0.221 0.000 0.929 144 K CB -0.001 32.556 32.500 0.095 0.000 0.714 144 K HN 0.116 nan 8.250 nan 0.000 0.440 145 E N 0.257 120.434 120.200 -0.038 0.000 2.118 145 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 145 E C 1.747 178.251 176.600 -0.159 0.000 0.992 145 E CA 0.977 57.298 56.400 -0.132 0.000 0.804 145 E CB -0.420 29.242 29.700 -0.063 0.000 0.741 145 E HN 0.364 nan 8.360 nan 0.000 0.458 146 F N 0.619 120.424 119.950 -0.242 0.000 2.091 146 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 146 F C 2.008 177.556 175.800 -0.420 0.000 1.103 146 F CA 1.475 59.254 58.000 -0.368 0.000 1.228 146 F CB -0.341 38.344 39.000 -0.525 0.000 0.984 146 F HN -0.081 nan 8.300 nan 0.000 0.477 147 F N 0.367 120.230 119.950 -0.145 0.000 2.128 147 F HA -0.020 4.506 4.527 -0.001 0.000 0.295 147 F C 2.714 178.122 175.800 -0.653 0.000 1.100 147 F CA 1.614 59.498 58.000 -0.194 0.000 1.260 147 F CB -0.986 38.150 39.000 0.226 0.000 1.009 147 F HN -0.142 nan 8.300 nan 0.000 0.476 148 R N 0.953 120.843 120.500 -1.017 0.000 2.127 148 R HA -0.182 4.157 4.340 -0.002 0.000 0.238 148 R C 2.236 178.098 176.300 -0.730 0.000 1.134 148 R CA 1.749 56.872 56.100 -1.629 0.000 0.975 148 R CB -0.165 29.397 30.300 -1.230 0.000 0.865 148 R HN 0.281 nan 8.270 nan 0.000 0.447 149 R N 0.297 120.510 120.500 -0.479 0.000 2.334 149 R HA 0.121 4.460 4.340 -0.002 0.000 0.212 149 R C 0.859 176.997 176.300 -0.269 0.000 0.897 149 R CA 0.563 56.482 56.100 -0.301 0.000 1.056 149 R CB -0.296 29.861 30.300 -0.237 0.000 1.046 149 R HN 0.231 nan 8.270 nan 0.000 0.513 150 S N 0.796 116.292 115.700 -0.340 0.000 2.562 150 S HA 0.222 4.691 4.470 -0.002 0.000 0.281 150 S C 0.272 174.817 174.600 -0.092 0.000 1.333 150 S CA -0.331 57.692 58.200 -0.296 0.000 1.052 150 S CB 0.750 63.719 63.200 -0.384 0.000 0.884 150 S HN 0.385 nan 8.310 nan 0.000 0.506 151 K N 2.624 122.987 120.400 -0.063 0.000 2.355 151 K HA 0.255 4.574 4.320 -0.002 0.000 0.198 151 K C 0.101 176.702 176.600 0.002 0.000 1.039 151 K CA 0.101 56.379 56.287 -0.014 0.000 1.075 151 K CB -0.113 32.373 32.500 -0.023 0.000 0.870 151 K HN 0.532 nan 8.250 nan 0.000 0.540 152 I N 1.287 121.866 120.570 0.015 0.000 2.634 152 I HA 0.098 4.267 4.170 -0.002 0.000 0.284 152 I C 1.966 178.041 176.117 -0.070 0.000 1.124 152 I CA -0.295 60.980 61.300 -0.042 0.000 1.417 152 I CB 0.373 38.333 38.000 -0.067 0.000 1.396 152 I HN 0.270 nan 8.210 nan 0.000 0.571 153 A N 5.154 127.907 122.820 -0.112 0.000 1.842 153 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 153 A C 2.249 179.794 177.584 -0.066 0.000 1.206 153 A CA 2.174 54.170 52.037 -0.068 0.000 0.630 153 A CB -1.029 nan 19.000 nan 0.000 0.839 153 A HN 0.803 nan 8.150 nan 0.000 0.447 154 V N -0.796 118.996 119.914 -0.204 0.000 2.370 154 V HA -0.306 3.813 4.120 -0.002 0.000 0.252 154 V C 2.384 178.543 176.094 0.109 0.000 1.068 154 V CA 2.371 64.588 62.300 -0.139 0.000 1.061 154 V CB -1.177 30.462 31.823 -0.305 0.000 0.656 154 V HN 0.530 nan 8.190 nan 0.000 0.455 155 F N 0.610 120.684 119.950 0.206 0.000 2.187 155 F HA 0.011 4.537 4.527 -0.002 0.000 0.295 155 F C 2.243 178.264 175.800 0.369 0.000 1.091 155 F CA 0.996 59.206 58.000 0.350 0.000 1.308 155 F CB -1.128 37.981 39.000 0.182 0.000 1.030 155 F HN 0.287 nan 8.300 nan 0.000 0.487 156 D N 0.653 121.280 120.400 0.377 0.000 2.144 156 D HA -0.146 4.493 4.640 -0.002 0.000 0.199 156 D C 2.268 178.774 176.300 0.343 0.000 0.984 156 D CA 2.079 56.284 54.000 0.342 0.000 0.834 156 D CB 0.006 40.928 40.800 0.204 0.000 0.955 156 D HN 0.161 nan 8.370 nan 0.000 0.465 157 K N 0.316 120.873 120.400 0.261 0.000 2.057 157 K HA -0.056 4.263 4.320 -0.002 0.000 0.207 157 K C 2.257 179.031 176.600 0.290 0.000 1.049 157 K CA 1.637 58.055 56.287 0.219 0.000 0.931 157 K CB -1.040 31.547 32.500 0.147 0.000 0.714 157 K HN 0.310 nan 8.250 nan 0.000 0.440 158 M N -1.194 118.628 119.600 0.371 0.000 2.117 158 M HA -0.087 4.392 4.480 -0.002 0.000 0.262 158 M C 2.364 178.912 176.300 0.414 0.000 1.065 158 M CA 1.829 57.395 55.300 0.443 0.000 1.114 158 M CB -0.261 32.573 32.600 0.390 0.000 1.361 158 M HN 0.677 nan 8.290 nan 0.000 0.408 159 W N 1.227 122.681 121.300 0.257 0.000 2.358 159 W HA -0.189 4.470 4.660 -0.001 0.000 0.303 159 W C 1.718 178.332 176.519 0.160 0.000 1.208 159 W CA 1.725 59.201 57.345 0.219 0.000 1.274 159 W CB -0.323 29.300 29.460 0.272 0.000 1.138 159 W HN 0.157 nan 8.180 nan 0.000 0.515 160 T N 0.448 115.046 114.554 0.074 0.000 2.720 160 T HA -0.324 4.025 4.350 -0.002 0.000 0.268 160 T C 1.331 175.951 174.700 -0.134 0.000 1.037 160 T CA 2.108 64.155 62.100 -0.088 0.000 1.144 160 T CB -0.897 68.010 68.868 0.064 0.000 0.864 160 T HN 0.419 nan 8.240 nan 0.000 0.444 161 Y N 1.157 121.383 120.300 -0.124 0.000 2.163 161 Y HA -0.029 4.520 4.550 -0.001 0.000 0.288 161 Y C 2.312 178.020 175.900 -0.319 0.000 1.136 161 Y CA 1.257 59.245 58.100 -0.186 0.000 1.147 161 Y CB -0.390 37.985 38.460 -0.141 0.000 0.987 161 Y HN 0.090 nan 8.280 nan 0.000 0.509 162 M N 0.767 120.042 119.600 -0.540 0.000 2.132 162 M HA -0.178 4.301 4.480 -0.002 0.000 0.263 162 M C 2.359 178.252 176.300 -0.677 0.000 1.065 162 M CA 2.127 56.980 55.300 -0.745 0.000 1.122 162 M CB -0.300 32.117 32.600 -0.306 0.000 1.365 162 M HN 0.370 nan 8.290 nan 0.000 0.411 163 R N -0.998 119.074 120.500 -0.714 0.000 2.152 163 R HA -0.026 4.313 4.340 -0.002 0.000 0.232 163 R C 1.254 177.333 176.300 -0.368 0.000 1.117 163 R CA 1.644 57.364 56.100 -0.633 0.000 0.981 163 R CB -0.458 29.171 30.300 -1.118 0.000 0.870 163 R HN 0.138 nan 8.270 nan 0.000 0.451 164 S N -0.026 115.422 115.700 -0.420 0.000 2.559 164 S HA 0.343 4.812 4.470 -0.002 0.000 0.226 164 S C 0.358 174.762 174.600 -0.328 0.000 1.000 164 S CA -0.124 57.897 58.200 -0.298 0.000 0.948 164 S CB 1.014 64.074 63.200 -0.233 0.000 0.870 164 S HN 0.515 nan 8.310 nan 0.000 0.497 165 A N 2.173 124.682 122.820 -0.518 0.000 2.498 165 A HA 0.427 4.746 4.320 -0.002 0.000 0.239 165 A C 0.188 177.598 177.584 -0.291 0.000 1.068 165 A CA 0.389 52.120 52.037 -0.511 0.000 0.766 165 A CB 0.251 18.752 19.000 -0.832 0.000 1.003 165 A HN 0.181 nan 8.150 nan 0.000 0.497 166 E N 1.607 121.690 120.200 -0.195 0.000 2.290 166 E HA 0.462 4.811 4.350 -0.002 0.000 0.274 166 E C -2.436 174.111 176.600 -0.088 0.000 0.889 166 E CA -1.287 55.039 56.400 -0.122 0.000 0.760 166 E CB 1.242 30.889 29.700 -0.089 0.000 1.206 166 E HN 0.644 nan 8.360 nan 0.000 0.419 167 P HA 0.115 nan 4.420 nan 0.000 0.273 167 P C -0.132 177.106 177.300 -0.104 0.000 1.250 167 P CA -0.490 62.566 63.100 -0.073 0.000 0.793 167 P CB 0.444 32.109 31.700 -0.059 0.000 1.011 168 S N -0.214 115.439 115.700 -0.078 0.000 2.558 168 S HA 0.020 4.489 4.470 -0.002 0.000 0.293 168 S C 0.995 175.504 174.600 -0.152 0.000 1.292 168 S CA -0.186 57.962 58.200 -0.087 0.000 1.063 168 S CB -0.117 63.111 63.200 0.047 0.000 0.831 168 S HN 0.362 nan 8.310 nan 0.000 0.499 169 V N 3.144 122.852 119.914 -0.344 0.000 3.647 169 V HA 0.442 4.561 4.120 -0.002 0.000 0.279 169 V C 0.075 176.052 176.094 -0.195 0.000 1.314 169 V CA -0.223 61.926 62.300 -0.252 0.000 1.125 169 V CB -1.205 30.415 31.823 -0.339 0.000 0.907 169 V HN 0.610 nan 8.190 nan 0.000 0.434 170 F N 1.560 121.571 119.950 0.103 0.000 2.377 170 F HA 0.715 5.240 4.527 -0.003 0.000 0.328 170 F C 0.343 176.204 175.800 0.101 0.000 1.094 170 F CA -0.754 57.336 58.000 0.150 0.000 1.093 170 F CB 1.534 40.613 39.000 0.131 0.000 1.214 170 F HN 0.043 nan 8.300 nan 0.000 0.518 171 V N -0.970 119.139 119.914 0.326 0.000 2.960 171 V HA 0.830 4.949 4.120 -0.002 0.000 0.315 171 V C 0.435 176.635 176.094 0.177 0.000 1.087 171 V CA -0.806 61.589 62.300 0.158 0.000 0.982 171 V CB 1.151 32.989 31.823 0.025 0.000 1.039 171 V HN 0.815 nan 8.190 nan 0.000 0.437 172 R N 0.690 121.258 120.500 0.114 0.000 2.200 172 R HA 0.429 4.768 4.340 -0.002 0.000 0.208 172 R C 1.069 177.449 176.300 0.133 0.000 1.033 172 R CA 1.352 57.521 56.100 0.115 0.000 1.000 172 R CB -0.985 29.361 30.300 0.077 0.000 0.906 172 R HN 1.384 nan 8.270 nan 0.000 0.462 173 T N -6.015 108.614 114.554 0.125 0.000 2.868 173 T HA 0.314 4.663 4.350 -0.002 0.000 0.306 173 T C 0.781 175.577 174.700 0.159 0.000 1.224 173 T CA 0.194 62.382 62.100 0.146 0.000 1.012 173 T CB 1.640 70.569 68.868 0.101 0.000 1.221 173 T HN -0.024 nan 8.240 nan 0.000 0.499 174 T N 1.333 116.020 114.554 0.222 0.000 2.720 174 T HA -0.055 4.294 4.350 -0.002 0.000 0.268 174 T C 2.391 177.186 174.700 0.160 0.000 1.037 174 T CA 1.811 64.083 62.100 0.285 0.000 1.144 174 T CB -0.814 68.234 68.868 0.301 0.000 0.864 174 T HN 0.878 nan 8.240 nan 0.000 0.444 175 A N 1.251 124.142 122.820 0.118 0.000 1.940 175 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 175 A C 2.208 179.798 177.584 0.009 0.000 1.176 175 A CA 1.993 54.074 52.037 0.074 0.000 0.631 175 A CB -0.620 18.422 19.000 0.070 0.000 0.814 175 A HN 0.630 nan 8.150 nan 0.000 0.446 176 E N -0.621 119.570 120.200 -0.016 0.000 2.077 176 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 176 E C 2.090 178.580 176.600 -0.183 0.000 0.989 176 E CA 1.004 57.361 56.400 -0.072 0.000 0.800 176 E CB -0.426 29.246 29.700 -0.047 0.000 0.746 176 E HN 0.511 nan 8.360 nan 0.000 0.452 177 G N 0.493 109.098 108.800 -0.324 0.000 2.421 177 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 177 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 177 G C 1.649 176.321 174.900 -0.381 0.000 1.171 177 G CA 1.052 45.694 45.100 -0.764 0.000 0.775 177 G HN 0.235 nan 8.290 nan 0.000 0.543 178 V N 1.653 121.488 119.914 -0.131 0.000 2.295 178 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 178 V C 3.345 179.451 176.094 0.020 0.000 1.049 178 V CA 1.997 64.327 62.300 0.050 0.000 1.024 178 V CB -0.986 30.905 31.823 0.113 0.000 0.648 178 V HN 0.475 nan 8.190 nan 0.000 0.447 179 A N -0.054 122.754 122.820 -0.020 0.000 1.940 179 A HA -0.283 4.036 4.320 -0.002 0.000 0.219 179 A C 2.407 179.961 177.584 -0.050 0.000 1.176 179 A CA 2.221 54.243 52.037 -0.025 0.000 0.631 179 A CB -0.576 18.404 19.000 -0.033 0.000 0.814 179 A HN 0.509 nan 8.150 nan 0.000 0.446 180 R N -0.561 119.869 120.500 -0.117 0.000 2.075 180 R HA -0.060 4.279 4.340 -0.002 0.000 0.232 180 R C 1.944 178.226 176.300 -0.031 0.000 1.126 180 R CA 1.533 57.514 56.100 -0.197 0.000 0.963 180 R CB -0.379 29.604 30.300 -0.528 0.000 0.858 180 R HN 0.294 nan 8.270 nan 0.000 0.435 181 V N 1.061 121.054 119.914 0.132 0.000 2.287 181 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 181 V C 2.375 178.543 176.094 0.123 0.000 1.053 181 V CA 2.105 64.546 62.300 0.235 0.000 1.027 181 V CB -0.506 31.462 31.823 0.241 0.000 0.646 181 V HN 0.382 nan 8.190 nan 0.000 0.447 182 R N 0.249 120.794 120.500 0.075 0.000 2.115 182 R HA -0.095 4.244 4.340 -0.002 0.000 0.230 182 R C 2.345 178.667 176.300 0.036 0.000 1.111 182 R CA 1.671 57.803 56.100 0.052 0.000 0.976 182 R CB -0.308 30.015 30.300 0.039 0.000 0.870 182 R HN 0.575 nan 8.270 nan 0.000 0.445 183 K N -0.012 120.400 120.400 0.020 0.000 2.393 183 K HA 0.136 4.455 4.320 -0.002 0.000 0.193 183 K C 1.388 177.995 176.600 0.013 0.000 1.026 183 K CA 0.614 56.905 56.287 0.006 0.000 1.064 183 K CB 0.384 32.874 32.500 -0.016 0.000 0.833 183 K HN 0.028 nan 8.250 nan 0.000 0.521 184 S N 0.714 116.435 115.700 0.035 0.000 2.572 184 S HA 0.161 4.630 4.470 -0.002 0.000 0.228 184 S C -0.033 174.604 174.600 0.061 0.000 0.963 184 S CA -0.076 58.154 58.200 0.050 0.000 0.939 184 S CB -0.064 63.187 63.200 0.086 0.000 0.804 184 S HN 0.615 nan 8.310 nan 0.000 0.480 185 K N 0.488 120.919 120.400 0.052 0.000 3.069 185 K HA -0.218 4.101 4.320 -0.002 0.000 0.267 185 K C 0.769 177.401 176.600 0.053 0.000 1.082 185 K CA 0.382 56.696 56.287 0.045 0.000 0.782 185 K CB -2.051 30.469 32.500 0.034 0.000 1.230 185 K HN 0.588 nan 8.250 nan 0.000 0.488 186 G N -0.427 108.416 108.800 0.071 0.000 2.157 186 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.239 186 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.239 186 G C 0.546 175.494 174.900 0.080 0.000 0.982 186 G CA 0.354 45.496 45.100 0.070 0.000 0.650 186 G HN 0.160 nan 8.290 nan 0.000 0.527 187 K N -0.787 119.676 120.400 0.104 0.000 2.374 187 K HA 0.295 4.614 4.320 -0.002 0.000 0.196 187 K C -0.098 176.616 176.600 0.191 0.000 1.023 187 K CA -0.167 56.189 56.287 0.114 0.000 1.103 187 K CB 0.424 32.980 32.500 0.093 0.000 0.848 187 K HN 0.541 nan 8.250 nan 0.000 0.528 188 Y N 0.329 120.666 120.300 0.062 0.000 2.406 188 Y HA 0.511 5.060 4.550 -0.002 0.000 0.340 188 Y C -1.216 174.754 175.900 0.117 0.000 0.975 188 Y CA -1.321 56.831 58.100 0.087 0.000 1.056 188 Y CB 1.565 40.060 38.460 0.057 0.000 1.210 188 Y HN -0.028 nan 8.280 nan 0.000 0.448 189 A N 4.823 127.432 122.820 -0.352 0.000 2.356 189 A HA 0.643 4.962 4.320 -0.002 0.000 0.323 189 A C -2.386 174.975 177.584 -0.373 0.000 1.119 189 A CA -0.563 51.348 52.037 -0.210 0.000 0.790 189 A CB 0.904 19.844 19.000 -0.101 0.000 1.273 189 A HN 0.683 nan 8.150 nan 0.000 0.452 190 Y N 1.499 121.693 120.300 -0.176 0.000 2.364 190 Y HA 0.609 5.158 4.550 -0.002 0.000 0.340 190 Y C -1.116 174.810 175.900 0.043 0.000 0.975 190 Y CA -1.390 56.692 58.100 -0.030 0.000 1.089 190 Y CB 1.371 39.942 38.460 0.185 0.000 1.192 190 Y HN 0.541 nan 8.280 nan 0.000 0.454 191 L N 8.186 129.294 121.223 -0.192 0.000 2.257 191 L HA 0.574 4.913 4.340 -0.002 0.000 0.290 191 L C -0.614 175.988 176.870 -0.447 0.000 1.044 191 L CA -0.384 54.347 54.840 -0.181 0.000 0.810 191 L CB 0.550 42.660 42.059 0.085 0.000 1.193 191 L HN 0.673 nan 8.230 nan 0.000 0.425 192 L N -0.103 120.899 121.223 -0.369 0.000 2.600 192 L HA 0.636 4.975 4.340 -0.002 0.000 0.257 192 L C -0.888 175.893 176.870 -0.148 0.000 1.048 192 L CA -1.084 53.554 54.840 -0.336 0.000 0.869 192 L CB 1.895 43.678 42.059 -0.460 0.000 1.482 192 L HN 0.324 nan 8.230 nan 0.000 0.408 193 E N 0.552 120.704 120.200 -0.081 0.000 2.398 193 E HA 0.098 4.447 4.350 -0.002 0.000 0.263 193 E C 0.880 177.488 176.600 0.014 0.000 1.046 193 E CA 0.444 56.814 56.400 -0.050 0.000 0.908 193 E CB 1.335 31.038 29.700 0.005 0.000 0.963 193 E HN 0.756 nan 8.360 nan 0.000 0.431 194 S N 1.447 117.132 115.700 -0.026 0.000 2.383 194 S HA -0.257 4.212 4.470 -0.002 0.000 0.229 194 S C 1.949 176.620 174.600 0.118 0.000 1.030 194 S CA 1.820 60.030 58.200 0.018 0.000 1.002 194 S CB -0.813 62.362 63.200 -0.041 0.000 0.829 194 S HN 0.731 nan 8.310 nan 0.000 0.467 195 T N 0.439 115.083 114.554 0.150 0.000 2.708 195 T HA -0.022 4.327 4.350 -0.002 0.000 0.266 195 T C 1.835 176.874 174.700 0.565 0.000 1.037 195 T CA 1.478 63.774 62.100 0.327 0.000 1.146 195 T CB -0.615 68.491 68.868 0.396 0.000 0.865 195 T HN 0.322 nan 8.240 nan 0.000 0.435 196 M N 1.473 121.334 119.600 0.436 0.000 2.175 196 M HA 0.004 4.483 4.480 -0.002 0.000 0.264 196 M C 2.506 179.004 176.300 0.329 0.000 1.063 196 M CA 1.190 56.720 55.300 0.383 0.000 1.119 196 M CB -0.466 32.320 32.600 0.310 0.000 1.377 196 M HN 0.208 nan 8.290 nan 0.000 0.415 197 N N 0.508 119.357 118.700 0.248 0.000 2.069 197 N HA -0.179 4.560 4.740 -0.002 0.000 0.191 197 N C 1.416 177.056 175.510 0.217 0.000 1.031 197 N CA 1.694 54.861 53.050 0.195 0.000 0.852 197 N CB -0.067 38.493 38.487 0.123 0.000 1.018 197 N HN 0.429 nan 8.380 nan 0.000 0.423 198 E N -1.209 119.155 120.200 0.273 0.000 2.150 198 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 198 E C 1.682 178.481 176.600 0.332 0.000 0.985 198 E CA 0.755 57.340 56.400 0.310 0.000 0.814 198 E CB -0.233 29.679 29.700 0.353 0.000 0.752 198 E HN 0.466 nan 8.360 nan 0.000 0.466 199 Y N 1.364 121.794 120.300 0.217 0.000 2.145 199 Y HA -0.227 4.321 4.550 -0.002 0.000 0.286 199 Y C 1.924 177.795 175.900 -0.048 0.000 1.145 199 Y CA 1.349 59.375 58.100 -0.123 0.000 1.148 199 Y CB -0.031 38.152 38.460 -0.461 0.000 0.981 199 Y HN -0.031 nan 8.280 nan 0.000 0.507 200 I N 0.693 121.254 120.570 -0.014 0.000 2.394 200 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 200 I C 2.358 178.432 176.117 -0.071 0.000 1.136 200 I CA 1.579 62.828 61.300 -0.085 0.000 1.425 200 I CB -1.287 36.773 38.000 0.101 0.000 1.079 200 I HN 0.412 nan 8.210 nan 0.000 0.425 201 E N 0.575 120.782 120.200 0.012 0.000 2.160 201 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 201 E C 1.530 178.131 176.600 0.002 0.000 0.991 201 E CA 0.995 57.416 56.400 0.035 0.000 0.810 201 E CB 0.238 29.993 29.700 0.091 0.000 0.742 201 E HN 0.356 nan 8.360 nan 0.000 0.466 202 Q N 0.204 119.974 119.800 -0.051 0.000 2.320 202 Q HA 0.096 4.435 4.340 -0.002 0.000 0.201 202 Q C -0.326 175.586 176.000 -0.146 0.000 0.910 202 Q CA 0.270 56.039 55.803 -0.057 0.000 0.946 202 Q CB 0.567 29.296 28.738 -0.015 0.000 1.062 202 Q HN 0.039 nan 8.270 nan 0.000 0.503 203 R N 0.642 121.026 120.500 -0.194 0.000 2.589 203 R HA 0.365 4.704 4.340 -0.002 0.000 0.293 203 R C 0.031 176.277 176.300 -0.090 0.000 0.963 203 R CA -0.640 55.344 56.100 -0.194 0.000 0.905 203 R CB 1.217 31.331 30.300 -0.309 0.000 1.144 203 R HN -0.034 nan 8.270 nan 0.000 0.459 204 K N 2.465 122.829 120.400 -0.060 0.000 2.527 204 K HA 0.003 4.322 4.320 -0.002 0.000 0.278 204 K C -1.508 175.079 176.600 -0.022 0.000 0.981 204 K CA -0.754 55.517 56.287 -0.027 0.000 1.009 204 K CB 0.308 32.798 32.500 -0.016 0.000 0.895 204 K HN 0.249 nan 8.250 nan 0.000 0.493 205 P HA 0.154 nan 4.420 nan 0.000 0.256 205 P C -0.791 176.511 177.300 0.003 0.000 1.384 205 P CA -0.149 62.951 63.100 0.001 0.000 0.879 205 P CB -0.083 31.622 31.700 0.008 0.000 1.403 206 c N 0.321 118.920 118.600 -0.002 0.000 4.365 206 c HA -0.119 4.450 4.570 -0.002 0.000 0.299 206 c C 1.133 175.233 174.090 0.017 0.000 1.409 206 c CA 1.018 57.350 56.329 0.005 0.000 2.007 206 c CB -2.868 39.646 42.510 0.007 0.000 1.264 206 c HN 0.508 nan 8.230 nan 0.000 0.777 207 D N -0.366 120.047 120.400 0.023 0.000 2.433 207 D HA 0.180 4.819 4.640 -0.002 0.000 0.211 207 D C 0.610 176.936 176.300 0.042 0.000 1.114 207 D CA 0.862 54.881 54.000 0.031 0.000 0.837 207 D CB -0.008 40.810 40.800 0.029 0.000 0.984 207 D HN 0.698 nan 8.370 nan 0.000 0.505 208 T N -1.557 113.026 114.554 0.047 0.000 2.942 208 T HA 0.727 5.076 4.350 -0.002 0.000 0.289 208 T C 0.022 174.758 174.700 0.060 0.000 1.044 208 T CA -0.961 61.177 62.100 0.063 0.000 1.023 208 T CB 2.148 71.067 68.868 0.085 0.000 1.123 208 T HN 0.230 nan 8.240 nan 0.000 0.512 209 M N -0.216 119.423 119.600 0.065 0.000 2.520 209 M HA 0.568 5.047 4.480 -0.002 0.000 0.280 209 M C -1.237 175.101 176.300 0.064 0.000 1.232 209 M CA -1.100 54.237 55.300 0.062 0.000 0.892 209 M CB 2.327 34.956 32.600 0.049 0.000 1.728 209 M HN 0.651 nan 8.290 nan 0.000 0.475 210 K N 2.457 122.896 120.400 0.066 0.000 2.276 210 K HA 0.572 4.891 4.320 -0.002 0.000 0.283 210 K C -1.087 175.535 176.600 0.037 0.000 1.044 210 K CA -0.486 55.834 56.287 0.055 0.000 0.944 210 K CB 0.883 33.420 32.500 0.063 0.000 1.012 210 K HN 0.685 nan 8.250 nan 0.000 0.472 211 V N 0.551 120.479 119.914 0.024 0.000 2.735 211 V HA 0.873 4.992 4.120 -0.002 0.000 0.310 211 V C 0.081 176.179 176.094 0.007 0.000 1.061 211 V CA -0.034 62.274 62.300 0.015 0.000 0.913 211 V CB 0.821 32.650 31.823 0.011 0.000 1.005 211 V HN 1.084 nan 8.190 nan 0.000 0.428 212 G N 1.946 110.750 108.800 0.005 0.000 2.795 212 G HA2 0.360 4.319 3.960 -0.002 0.000 0.664 212 G HA3 0.360 4.319 3.960 -0.002 0.000 0.664 212 G C 0.177 175.078 174.900 0.001 0.000 1.381 212 G CA -0.074 45.028 45.100 0.005 0.000 0.853 212 G HN 2.065 nan 8.290 nan 0.000 0.545 213 G N -0.351 108.450 108.800 0.002 0.000 2.616 213 G HA2 0.509 4.468 3.960 -0.002 0.000 0.268 213 G HA3 0.509 4.468 3.960 -0.002 0.000 0.268 213 G C 0.223 175.111 174.900 -0.020 0.000 1.213 213 G CA -0.062 45.033 45.100 -0.008 0.000 0.926 213 G HN 0.846 nan 8.290 nan 0.000 0.523 214 N N -1.019 117.653 118.700 -0.047 0.000 2.444 214 N HA 0.143 4.882 4.740 -0.002 0.000 0.255 214 N C 1.110 176.563 175.510 -0.096 0.000 1.255 214 N CA -0.634 52.361 53.050 -0.092 0.000 0.933 214 N CB 1.457 39.869 38.487 -0.125 0.000 1.143 214 N HN 0.146 nan 8.380 nan 0.000 0.453 215 L N 0.264 121.370 121.223 -0.194 0.000 2.270 215 L HA 0.077 4.416 4.340 -0.002 0.000 0.210 215 L C 0.468 177.154 176.870 -0.307 0.000 1.104 215 L CA 1.171 55.863 54.840 -0.246 0.000 0.804 215 L CB -0.531 41.207 42.059 -0.536 0.000 0.937 215 L HN 0.687 nan 8.230 nan 0.000 0.450 216 D N -4.010 116.161 120.400 -0.381 0.000 2.759 216 D HA 0.414 5.053 4.640 -0.002 0.000 0.321 216 D C -0.870 175.286 176.300 -0.240 0.000 1.267 216 D CA -0.695 53.129 54.000 -0.294 0.000 0.933 216 D CB 1.059 41.604 40.800 -0.425 0.000 1.431 216 D HN -0.275 nan 8.370 nan 0.000 0.504 217 S N -1.011 114.573 115.700 -0.195 0.000 2.614 217 S HA 0.694 5.163 4.470 -0.002 0.000 0.288 217 S C -0.630 173.852 174.600 -0.196 0.000 1.137 217 S CA -0.885 57.205 58.200 -0.183 0.000 0.992 217 S CB 1.319 64.441 63.200 -0.131 0.000 1.026 217 S HN 0.679 nan 8.310 nan 0.000 0.486 218 K N 1.173 121.427 120.400 -0.242 0.000 2.303 218 K HA 0.837 5.156 4.320 -0.002 0.000 0.258 218 K C -0.444 175.957 176.600 -0.332 0.000 0.846 218 K CA -1.166 54.966 56.287 -0.258 0.000 0.686 218 K CB 0.560 32.904 32.500 -0.260 0.000 1.425 218 K HN 0.687 nan 8.250 nan 0.000 0.345 219 G N -0.493 108.076 108.800 -0.385 0.000 2.608 219 G HA2 0.525 4.484 3.960 -0.002 0.000 0.291 219 G HA3 0.525 4.484 3.960 -0.002 0.000 0.291 219 G C -2.079 172.515 174.900 -0.511 0.000 1.425 219 G CA -0.740 44.053 45.100 -0.512 0.000 0.787 219 G HN 0.283 nan 8.290 nan 0.000 0.484 220 Y N -0.251 119.753 120.300 -0.493 0.000 2.310 220 Y HA 0.671 5.220 4.550 -0.002 0.000 0.326 220 Y C 0.960 176.562 175.900 -0.497 0.000 1.151 220 Y CA -0.681 57.099 58.100 -0.534 0.000 1.195 220 Y CB 1.871 39.889 38.460 -0.737 0.000 1.210 220 Y HN 0.705 nan 8.280 nan 0.000 0.483 221 G N 2.043 110.893 108.800 0.083 0.000 2.481 221 G HA2 0.640 4.599 3.960 -0.002 0.000 0.315 221 G HA3 0.640 4.599 3.960 -0.002 0.000 0.315 221 G C -1.185 174.103 174.900 0.647 0.000 1.231 221 G CA -0.981 44.340 45.100 0.368 0.000 0.968 221 G HN 0.583 nan 8.290 nan 0.000 0.482 222 I N 1.298 122.192 120.570 0.540 0.000 2.441 222 I HA 0.418 4.587 4.170 -0.002 0.000 0.287 222 I C 0.782 176.998 176.117 0.165 0.000 1.049 222 I CA -0.141 61.339 61.300 0.301 0.000 1.381 222 I CB 1.436 39.524 38.000 0.148 0.000 1.409 222 I HN 0.496 nan 8.210 nan 0.000 0.523 223 A N 4.946 127.761 122.820 -0.008 0.000 2.340 223 A HA 0.880 5.199 4.320 -0.002 0.000 0.331 223 A C -0.182 177.264 177.584 -0.231 0.000 1.140 223 A CA -0.411 51.447 52.037 -0.298 0.000 0.801 223 A CB 1.251 19.899 19.000 -0.587 0.000 1.234 223 A HN 0.718 nan 8.150 nan 0.000 0.469 224 T N -0.524 113.872 114.554 -0.263 0.000 2.896 224 T HA 0.729 5.078 4.350 -0.002 0.000 0.297 224 T C -3.204 171.357 174.700 -0.232 0.000 1.108 224 T CA -2.034 59.943 62.100 -0.205 0.000 1.004 224 T CB 1.412 70.194 68.868 -0.144 0.000 1.159 224 T HN 0.300 nan 8.240 nan 0.000 0.499 225 P HA 0.249 nan 4.420 nan 0.000 0.266 225 P C -0.419 176.781 177.300 -0.167 0.000 1.195 225 P CA -0.392 62.592 63.100 -0.194 0.000 0.768 225 P CB 0.329 31.936 31.700 -0.154 0.000 0.838 226 K N 2.254 122.552 120.400 -0.170 0.000 2.491 226 K HA 0.241 4.560 4.320 -0.002 0.000 0.279 226 K C 1.439 177.983 176.600 -0.093 0.000 1.026 226 K CA 1.664 57.873 56.287 -0.130 0.000 1.070 226 K CB -0.939 31.488 32.500 -0.121 0.000 0.887 226 K HN 0.712 nan 8.250 nan 0.000 0.481 227 G N 2.023 110.778 108.800 -0.074 0.000 2.205 227 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.261 227 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.261 227 G C 0.254 175.121 174.900 -0.055 0.000 0.980 227 G CA 0.489 45.556 45.100 -0.054 0.000 0.632 227 G HN 0.819 nan 8.290 nan 0.000 0.533 228 S N 0.584 116.241 115.700 -0.071 0.000 2.558 228 S HA 0.366 4.835 4.470 -0.002 0.000 0.291 228 S C 2.030 176.599 174.600 -0.053 0.000 1.306 228 S CA 1.064 59.222 58.200 -0.070 0.000 1.056 228 S CB 0.771 63.916 63.200 -0.093 0.000 0.836 228 S HN 1.630 nan 8.310 nan 0.000 0.504 229 S N 5.236 120.909 115.700 -0.045 0.000 2.423 229 S HA -0.052 4.417 4.470 -0.002 0.000 0.231 229 S C 1.908 176.494 174.600 -0.024 0.000 1.014 229 S CA 0.714 58.897 58.200 -0.028 0.000 0.965 229 S CB -0.607 62.580 63.200 -0.021 0.000 0.785 229 S HN 0.741 nan 8.310 nan 0.000 0.495 230 L N 1.546 122.742 121.223 -0.044 0.000 2.081 230 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 230 L C 2.886 179.750 176.870 -0.010 0.000 1.080 230 L CA 1.399 56.215 54.840 -0.039 0.000 0.754 230 L CB -1.353 40.644 42.059 -0.104 0.000 0.893 230 L HN 0.573 nan 8.230 nan 0.000 0.433 231 G N -0.137 108.649 108.800 -0.025 0.000 2.513 231 G HA2 -0.422 3.537 3.960 -0.002 0.000 0.219 231 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.219 231 G C 1.292 176.200 174.900 0.013 0.000 1.160 231 G CA 1.340 46.433 45.100 -0.012 0.000 0.767 231 G HN 0.408 nan 8.290 nan 0.000 0.571 232 N N 1.190 119.898 118.700 0.013 0.000 2.025 232 N HA -0.052 4.687 4.740 -0.002 0.000 0.194 232 N C 2.482 178.012 175.510 0.033 0.000 1.044 232 N CA 2.214 55.277 53.050 0.021 0.000 0.851 232 N CB -0.627 37.870 38.487 0.017 0.000 1.036 232 N HN 0.278 nan 8.380 nan 0.000 0.422 233 A N 0.083 122.930 122.820 0.044 0.000 1.892 233 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 233 A C 2.524 180.147 177.584 0.065 0.000 1.188 233 A CA 2.028 54.102 52.037 0.061 0.000 0.631 233 A CB -1.133 17.921 19.000 0.090 0.000 0.822 233 A HN 0.209 nan 8.150 nan 0.000 0.447 234 V N 0.692 120.651 119.914 0.075 0.000 2.287 234 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 234 V C 2.447 178.571 176.094 0.051 0.000 1.053 234 V CA 2.442 64.785 62.300 0.073 0.000 1.027 234 V CB -1.168 30.699 31.823 0.073 0.000 0.646 234 V HN 0.777 nan 8.190 nan 0.000 0.447 235 N N 0.246 118.977 118.700 0.051 0.000 2.069 235 N HA -0.165 4.574 4.740 -0.002 0.000 0.191 235 N C 1.684 177.216 175.510 0.037 0.000 1.031 235 N CA 1.722 54.804 53.050 0.053 0.000 0.852 235 N CB -0.324 38.193 38.487 0.050 0.000 1.018 235 N HN 0.436 nan 8.380 nan 0.000 0.423 236 L N -0.261 120.980 121.223 0.029 0.000 2.042 236 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 236 L C 2.464 179.333 176.870 -0.002 0.000 1.076 236 L CA 1.330 56.181 54.840 0.018 0.000 0.749 236 L CB -0.656 41.416 42.059 0.023 0.000 0.893 236 L HN 0.265 nan 8.230 nan 0.000 0.432 237 A N -0.383 122.432 122.820 -0.008 0.000 1.902 237 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 237 A C 2.359 179.887 177.584 -0.094 0.000 1.181 237 A CA 1.681 53.676 52.037 -0.069 0.000 0.623 237 A CB -0.819 18.149 19.000 -0.053 0.000 0.818 237 A HN 0.177 nan 8.150 nan 0.000 0.443 238 V N 0.507 120.404 119.914 -0.029 0.000 2.287 238 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 238 V C 2.602 178.702 176.094 0.010 0.000 1.053 238 V CA 2.154 64.459 62.300 0.008 0.000 1.027 238 V CB -0.842 31.031 31.823 0.084 0.000 0.646 238 V HN 0.596 nan 8.190 nan 0.000 0.447 239 L N -0.380 120.850 121.223 0.011 0.000 2.042 239 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 239 L C 2.555 179.417 176.870 -0.013 0.000 1.076 239 L CA 2.183 57.028 54.840 0.009 0.000 0.749 239 L CB -0.770 41.295 42.059 0.011 0.000 0.893 239 L HN 0.314 nan 8.230 nan 0.000 0.432 240 K N 0.432 120.808 120.400 -0.040 0.000 2.009 240 K HA -0.199 4.120 4.320 -0.002 0.000 0.210 240 K C 2.038 178.589 176.600 -0.082 0.000 1.049 240 K CA 1.381 57.632 56.287 -0.060 0.000 0.929 240 K CB -0.183 32.261 32.500 -0.094 0.000 0.714 240 K HN -0.022 nan 8.250 nan 0.000 0.440 241 L N 0.825 121.966 121.223 -0.137 0.000 2.083 241 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 241 L C 2.493 179.342 176.870 -0.035 0.000 1.083 241 L CA 1.782 56.546 54.840 -0.125 0.000 0.752 241 L CB -1.219 40.743 42.059 -0.161 0.000 0.899 241 L HN 0.296 nan 8.230 nan 0.000 0.433 242 S N -0.730 114.967 115.700 -0.005 0.000 2.348 242 S HA -0.204 4.265 4.470 -0.002 0.000 0.221 242 S C 1.890 176.500 174.600 0.016 0.000 1.033 242 S CA 1.479 59.696 58.200 0.028 0.000 1.010 242 S CB -0.095 63.130 63.200 0.041 0.000 0.891 242 S HN 0.542 nan 8.310 nan 0.000 0.442 243 E N 0.382 120.584 120.200 0.004 0.000 2.153 243 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 243 E C 2.026 178.630 176.600 0.006 0.000 0.988 243 E CA 0.930 57.333 56.400 0.005 0.000 0.811 243 E CB -0.107 29.594 29.700 0.002 0.000 0.746 243 E HN 0.655 nan 8.360 nan 0.000 0.466 244 Q N -0.515 119.285 119.800 0.001 0.000 2.444 244 Q HA 0.052 4.391 4.340 -0.002 0.000 0.206 244 Q C 0.956 176.965 176.000 0.015 0.000 0.948 244 Q CA 0.522 56.330 55.803 0.008 0.000 0.946 244 Q CB 0.843 29.585 28.738 0.006 0.000 1.027 244 Q HN 0.418 nan 8.270 nan 0.000 0.513 245 G N 1.441 110.253 108.800 0.019 0.000 2.159 245 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.256 245 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.256 245 G C 0.606 175.531 174.900 0.041 0.000 0.977 245 G CA 0.499 45.617 45.100 0.031 0.000 0.652 245 G HN 0.418 nan 8.290 nan 0.000 0.531 246 L N 0.392 121.633 121.223 0.030 0.000 2.046 246 L HA 0.146 4.485 4.340 -0.002 0.000 0.208 246 L C 2.782 179.689 176.870 0.062 0.000 1.077 246 L CA 2.540 57.398 54.840 0.031 0.000 0.747 246 L CB -0.303 41.753 42.059 -0.006 0.000 0.896 246 L HN 0.399 nan 8.230 nan 0.000 0.432 247 L N -0.265 121.011 121.223 0.089 0.000 2.046 247 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 247 L C 2.785 179.788 176.870 0.221 0.000 1.077 247 L CA 1.663 56.615 54.840 0.186 0.000 0.747 247 L CB -1.844 40.349 42.059 0.223 0.000 0.896 247 L HN 0.507 nan 8.230 nan 0.000 0.432 248 D N 0.279 120.764 120.400 0.142 0.000 2.144 248 D HA -0.213 4.426 4.640 -0.002 0.000 0.199 248 D C 2.203 178.593 176.300 0.150 0.000 0.984 248 D CA 1.529 55.605 54.000 0.126 0.000 0.834 248 D CB -0.275 40.570 40.800 0.076 0.000 0.955 248 D HN 0.325 nan 8.370 nan 0.000 0.465 249 K N -0.995 119.481 120.400 0.126 0.000 2.032 249 K HA -0.065 4.254 4.320 -0.002 0.000 0.209 249 K C 2.148 178.852 176.600 0.174 0.000 1.048 249 K CA 0.855 57.212 56.287 0.118 0.000 0.927 249 K CB -0.145 32.401 32.500 0.077 0.000 0.712 249 K HN 0.199 nan 8.250 nan 0.000 0.441 250 L N 1.282 122.635 121.223 0.217 0.000 2.083 250 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 250 L C 2.189 179.447 176.870 0.648 0.000 1.083 250 L CA 1.691 56.740 54.840 0.349 0.000 0.752 250 L CB -0.778 41.329 42.059 0.080 0.000 0.899 250 L HN 0.090 nan 8.230 nan 0.000 0.433 251 K N -0.077 120.655 120.400 0.553 0.000 2.026 251 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 251 K C 1.885 178.745 176.600 0.434 0.000 1.048 251 K CA 1.401 57.915 56.287 0.379 0.000 0.929 251 K CB -0.124 32.413 32.500 0.063 0.000 0.713 251 K HN 0.251 nan 8.250 nan 0.000 0.439 252 N N 0.818 119.733 118.700 0.358 0.000 2.142 252 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 252 N C 1.515 177.193 175.510 0.279 0.000 1.023 252 N CA 1.205 54.480 53.050 0.375 0.000 0.852 252 N CB -0.240 38.401 38.487 0.256 0.000 0.998 252 N HN 0.328 nan 8.380 nan 0.000 0.424 253 K N -0.070 120.438 120.400 0.180 0.000 2.044 253 K HA -0.157 4.162 4.320 -0.002 0.000 0.210 253 K C 1.423 177.943 176.600 -0.134 0.000 1.049 253 K CA 1.467 57.715 56.287 -0.066 0.000 0.927 253 K CB -0.163 32.199 32.500 -0.229 0.000 0.713 253 K HN 0.215 nan 8.250 nan 0.000 0.443 254 W N -1.272 120.205 121.300 0.295 0.000 2.942 254 W HA 0.117 4.776 4.660 -0.001 0.000 0.263 254 W C 1.836 178.377 176.519 0.037 0.000 1.296 254 W CA -0.752 56.689 57.345 0.160 0.000 1.504 254 W CB 0.176 29.718 29.460 0.136 0.000 1.096 254 W HN 0.178 nan 8.180 nan 0.000 0.639 255 W N -2.047 119.291 121.300 0.063 0.000 2.846 255 W HA -0.014 4.645 4.660 -0.002 0.000 0.273 255 W C 1.540 177.863 176.519 -0.328 0.000 1.081 255 W CA 0.767 57.964 57.345 -0.247 0.000 1.692 255 W CB -0.795 28.163 29.460 -0.838 0.000 1.106 255 W HN -0.160 nan 8.180 nan 0.000 0.577 256 Y N 0.551 121.073 120.300 0.370 0.000 2.396 256 Y HA -0.009 4.540 4.550 -0.002 0.000 0.292 256 Y C 2.065 178.036 175.900 0.118 0.000 1.128 256 Y CA 0.417 58.641 58.100 0.206 0.000 1.194 256 Y CB -1.096 37.468 38.460 0.173 0.000 1.124 256 Y HN -0.206 nan 8.280 nan 0.000 0.543 257 D N 0.826 121.362 120.400 0.226 0.000 2.158 257 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 257 D C 2.231 178.567 176.300 0.060 0.000 0.995 257 D CA 2.129 56.193 54.000 0.106 0.000 0.846 257 D CB -0.139 40.684 40.800 0.039 0.000 0.941 257 D HN 0.441 nan 8.370 nan 0.000 0.456 258 K N 1.210 121.642 120.400 0.053 0.000 2.228 258 K HA 0.144 4.463 4.320 -0.002 0.000 0.202 258 K C 1.458 178.076 176.600 0.031 0.000 1.051 258 K CA 0.798 57.102 56.287 0.027 0.000 0.960 258 K CB -1.195 nan 32.500 nan 0.000 0.743 258 K HN 0.291 nan 8.250 nan 0.000 0.458 259 G N 1.123 109.959 108.800 0.060 0.000 2.635 259 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.264 259 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.264 259 G C 0.309 175.222 174.900 0.022 0.000 0.583 259 G CA 0.509 45.641 45.100 0.053 0.000 1.071 259 G HN 0.670 nan 8.290 nan 0.000 0.270 260 E N 0.718 120.913 120.200 -0.008 0.000 2.489 260 E HA 0.116 4.465 4.350 -0.002 0.000 0.204 260 E C 0.659 177.259 176.600 0.000 0.000 1.006 260 E CA -0.180 56.214 56.400 -0.009 0.000 0.936 260 E CB 0.429 30.110 29.700 -0.032 0.000 1.002 260 E HN 0.537 nan 8.360 nan 0.000 0.488 261 c N 0.000 118.606 118.600 0.011 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 261 c CA 0.000 56.340 56.329 0.018 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568