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 1ajo_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGGHEKVISL GFDASKGFHT YAFDWQPGYI KWYVDGVLKH TATANIPSTP DATA SEQUENCE GKIMMNLWNG TGVDDWLGSY NGANPLYAEY DWVKYTSNQX GGSFFEPFNS DATA SEQUENCE YNSGTWEKAD GYSNGGVFNc TWRANNVNFT NDGKLKLGLT SSAYNKFDcA DATA SEQUENCE EYRSTNIYGY GLYEVSMKPA KNTGIVSSFF TYTGPAHGTQ WDEIDIEFLG DATA SEQUENCE KDTTKVQFNY YTNG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.052 176.094 -0.071 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.845 31.823 0.036 0.000 1.184 2 G N 1.291 109.983 108.800 -0.180 0.000 2.694 2 G HA2 0.804 4.764 3.960 0.001 0.000 0.290 2 G HA3 0.804 4.764 3.960 0.001 0.000 0.290 2 G C 0.108 174.683 174.900 -0.542 0.000 1.386 2 G CA -0.242 44.718 45.100 -0.234 0.000 0.872 2 G HN 2.083 nan 8.290 nan 0.000 0.475 3 G N -0.534 107.780 108.800 -0.810 0.000 2.956 3 G HA2 -0.063 3.897 3.960 0.001 0.000 0.263 3 G HA3 -0.063 3.897 3.960 0.001 0.000 0.263 3 G C -0.278 174.098 174.900 -0.874 0.000 1.090 3 G CA 0.113 44.824 45.100 -0.649 0.000 1.185 3 G HN 1.099 nan 8.290 nan 0.000 0.566 4 H N -0.175 118.559 119.070 -0.560 0.000 2.528 4 H HA 0.383 4.940 4.556 0.001 0.000 0.256 4 H C 0.485 175.654 175.328 -0.265 0.000 1.204 4 H CA -0.494 55.299 56.048 -0.425 0.000 0.955 4 H CB 0.514 29.850 29.762 -0.710 0.000 1.817 4 H HN 0.495 nan 8.280 nan 0.000 0.579 5 E N 1.700 121.777 120.200 -0.205 0.000 2.414 5 E HA 0.130 4.481 4.350 0.001 0.000 0.263 5 E C 0.119 176.622 176.600 -0.161 0.000 1.000 5 E CA 0.164 56.456 56.400 -0.180 0.000 0.914 5 E CB 0.550 30.135 29.700 -0.193 0.000 0.948 5 E HN 0.103 nan 8.360 nan 0.000 0.444 6 K N 2.066 122.332 120.400 -0.223 0.000 2.541 6 K HA 0.374 4.694 4.320 0.001 0.000 0.250 6 K C -1.831 174.545 176.600 -0.374 0.000 0.950 6 K CA -0.715 55.380 56.287 -0.320 0.000 0.805 6 K CB 1.278 33.437 32.500 -0.568 0.000 1.166 6 K HN 0.288 nan 8.250 nan 0.000 0.430 7 V N 5.807 125.537 119.914 -0.306 0.000 2.394 7 V HA 0.509 4.630 4.120 0.001 0.000 0.282 7 V C -0.209 175.689 176.094 -0.327 0.000 1.031 7 V CA -0.792 61.313 62.300 -0.324 0.000 0.881 7 V CB 1.213 32.913 31.823 -0.204 0.000 0.982 7 V HN 0.653 nan 8.190 nan 0.000 0.451 8 I N 3.404 123.727 120.570 -0.411 0.000 2.474 8 I HA 0.324 4.495 4.170 0.001 0.000 0.294 8 I C 0.464 176.434 176.117 -0.246 0.000 1.005 8 I CA -0.088 61.036 61.300 -0.294 0.000 1.113 8 I CB 2.071 39.892 38.000 -0.298 0.000 1.289 8 I HN 0.615 nan 8.210 nan 0.000 0.436 9 S N 5.636 121.235 115.700 -0.168 0.000 2.481 9 S HA 0.279 4.749 4.470 0.001 0.000 0.276 9 S C 1.157 175.643 174.600 -0.190 0.000 1.247 9 S CA -0.400 57.702 58.200 -0.162 0.000 1.053 9 S CB 0.291 63.424 63.200 -0.111 0.000 0.925 9 S HN 0.494 nan 8.310 nan 0.000 0.491 10 L N 4.914 125.955 121.223 -0.304 0.000 2.240 10 L HA 0.210 4.550 4.340 0.001 0.000 0.211 10 L C 2.187 178.778 176.870 -0.465 0.000 1.106 10 L CA 0.601 55.123 54.840 -0.530 0.000 0.793 10 L CB -0.707 40.734 42.059 -1.031 0.000 0.927 10 L HN 0.986 nan 8.230 nan 0.000 0.446 11 G N 0.404 109.047 108.800 -0.261 0.000 2.148 11 G HA2 -0.320 3.640 3.960 0.001 0.000 0.254 11 G HA3 -0.320 3.640 3.960 0.001 0.000 0.254 11 G C 0.111 175.046 174.900 0.058 0.000 0.981 11 G CA 0.527 45.589 45.100 -0.063 0.000 0.670 11 G HN 0.394 nan 8.290 nan 0.000 0.528 12 F N -2.270 117.680 119.950 0.000 0.000 2.711 12 F HA 0.722 5.252 4.527 0.004 0.000 0.313 12 F C -0.887 174.897 175.800 -0.026 0.000 1.141 12 F CA -2.120 55.880 58.000 -0.000 0.000 0.941 12 F CB 0.840 39.851 39.000 0.018 0.000 1.349 12 F HN -0.067 nan 8.300 nan 0.000 0.464 13 D N 1.327 121.895 120.400 0.280 0.000 2.380 13 D HA 0.411 5.052 4.640 0.001 0.000 0.230 13 D C 1.010 177.451 176.300 0.236 0.000 1.154 13 D CA 0.258 54.349 54.000 0.151 0.000 0.859 13 D CB 1.753 42.600 40.800 0.078 0.000 1.045 13 D HN 0.840 nan 8.370 nan 0.000 0.495 14 A N 3.014 125.934 122.820 0.166 0.000 2.024 14 A HA -0.181 4.140 4.320 0.001 0.000 0.220 14 A C 1.990 179.537 177.584 -0.063 0.000 1.164 14 A CA 1.785 53.889 52.037 0.112 0.000 0.643 14 A CB -0.335 18.593 19.000 -0.120 0.000 0.806 14 A HN 0.584 nan 8.150 nan 0.000 0.451 15 S N -0.744 114.895 115.700 -0.101 0.000 2.607 15 S HA 0.032 4.503 4.470 0.001 0.000 0.224 15 S C 1.381 175.912 174.600 -0.116 0.000 0.969 15 S CA 0.789 58.894 58.200 -0.158 0.000 0.927 15 S CB -0.165 62.949 63.200 -0.143 0.000 0.772 15 S HN 0.616 nan 8.310 nan 0.000 0.533 16 K N 0.940 121.316 120.400 -0.041 0.000 2.418 16 K HA 0.310 4.630 4.320 0.001 0.000 0.195 16 K C 0.962 177.533 176.600 -0.049 0.000 1.035 16 K CA 0.471 56.742 56.287 -0.027 0.000 1.003 16 K CB 0.284 32.797 32.500 0.021 0.000 0.793 16 K HN 0.528 nan 8.250 nan 0.000 0.494 17 G N 0.122 108.871 108.800 -0.086 0.000 2.342 17 G HA2 0.301 4.262 3.960 0.001 0.000 0.297 17 G HA3 0.301 4.262 3.960 0.001 0.000 0.297 17 G C -1.757 173.016 174.900 -0.211 0.000 1.313 17 G CA -1.031 43.993 45.100 -0.127 0.000 0.830 17 G HN -0.053 nan 8.290 nan 0.000 0.506 18 F N 1.628 121.505 119.950 -0.122 0.000 2.427 18 F HA 0.524 5.050 4.527 -0.002 0.000 0.352 18 F C 1.078 176.717 175.800 -0.268 0.000 1.100 18 F CA 0.253 58.186 58.000 -0.112 0.000 1.191 18 F CB 1.039 39.978 39.000 -0.102 0.000 1.128 18 F HN 0.212 nan 8.300 nan 0.000 0.533 19 H N 0.615 119.683 119.070 -0.003 0.000 2.865 19 H HA 0.360 4.918 4.556 0.003 0.000 0.372 19 H C -0.828 174.310 175.328 -0.318 0.000 1.173 19 H CA -0.907 55.023 56.048 -0.197 0.000 1.147 19 H CB 2.247 31.814 29.762 -0.325 0.000 1.805 19 H HN 0.347 nan 8.280 nan 0.000 0.553 20 T N 2.553 116.977 114.554 -0.217 0.000 2.767 20 T HA 0.341 4.692 4.350 0.001 0.000 0.284 20 T C -0.667 173.859 174.700 -0.289 0.000 0.973 20 T CA -0.445 61.544 62.100 -0.186 0.000 0.996 20 T CB -0.073 68.817 68.868 0.037 0.000 0.927 20 T HN 0.239 nan 8.240 nan 0.000 0.456 21 Y N 1.167 121.587 120.300 0.200 0.000 2.446 21 Y HA 0.722 5.272 4.550 0.001 0.000 0.338 21 Y C 0.278 176.330 175.900 0.253 0.000 1.055 21 Y CA -1.027 57.269 58.100 0.326 0.000 1.101 21 Y CB 1.806 40.529 38.460 0.439 0.000 1.221 21 Y HN 0.810 nan 8.280 nan 0.000 0.460 22 A N 2.338 125.464 122.820 0.511 0.000 2.604 22 A HA 0.821 5.141 4.320 0.001 0.000 0.295 22 A C -2.054 175.794 177.584 0.441 0.000 1.067 22 A CA -0.764 51.488 52.037 0.358 0.000 0.683 22 A CB 0.960 20.134 19.000 0.289 0.000 1.281 22 A HN 0.692 nan 8.150 nan 0.000 0.407 23 F N -0.051 120.120 119.950 0.370 0.000 2.561 23 F HA 0.728 5.256 4.527 0.002 0.000 0.313 23 F C -0.904 175.046 175.800 0.251 0.000 1.126 23 F CA -1.279 56.745 58.000 0.040 0.000 0.918 23 F CB 1.556 40.247 39.000 -0.515 0.000 1.199 23 F HN 0.396 nan 8.300 nan 0.000 0.444 24 D N 3.248 123.919 120.400 0.453 0.000 2.317 24 D HA 0.152 4.793 4.640 0.001 0.000 0.234 24 D C -1.704 174.899 176.300 0.504 0.000 1.112 24 D CA 0.019 54.312 54.000 0.488 0.000 0.840 24 D CB 0.728 41.825 40.800 0.494 0.000 1.078 24 D HN 0.658 nan 8.370 nan 0.000 0.486 25 W N 5.980 127.500 121.300 0.368 0.000 2.294 25 W HA 0.382 5.042 4.660 0.001 0.000 0.314 25 W C -1.240 175.403 176.519 0.207 0.000 1.044 25 W CA -0.650 56.838 57.345 0.239 0.000 1.284 25 W CB 0.489 30.161 29.460 0.354 0.000 1.231 25 W HN 0.231 nan 8.180 nan 0.000 0.419 26 Q N 5.942 125.692 119.800 -0.085 0.000 2.458 26 Q HA 0.356 4.696 4.340 0.001 0.000 0.282 26 Q C -1.800 173.772 176.000 -0.713 0.000 1.106 26 Q CA -2.103 53.331 55.803 -0.616 0.000 0.814 26 Q CB 1.428 29.576 28.738 -0.983 0.000 1.425 26 Q HN 0.151 nan 8.270 nan 0.000 0.437 27 P HA -0.139 nan 4.420 nan 0.000 0.216 27 P C 0.703 177.820 177.300 -0.305 0.000 1.150 27 P CA 1.834 64.508 63.100 -0.710 0.000 0.843 27 P CB 0.264 31.542 31.700 -0.703 0.000 0.787 28 G N -3.343 105.253 108.800 -0.340 0.000 3.277 28 G HA2 0.297 4.258 3.960 0.001 0.000 0.243 28 G HA3 0.297 4.258 3.960 0.001 0.000 0.243 28 G C -0.350 174.531 174.900 -0.031 0.000 1.107 28 G CA 0.039 45.056 45.100 -0.138 0.000 0.771 28 G HN 0.304 nan 8.290 nan 0.000 0.544 29 Y N -2.177 118.096 120.300 -0.044 0.000 2.713 29 Y HA 0.723 5.274 4.550 0.001 0.000 0.335 29 Y C -1.575 174.270 175.900 -0.092 0.000 1.222 29 Y CA -2.581 55.471 58.100 -0.080 0.000 1.061 29 Y CB 0.897 39.313 38.460 -0.074 0.000 1.314 29 Y HN -0.137 nan 8.280 nan 0.000 0.453 30 I N 1.952 122.565 120.570 0.072 0.000 2.512 30 I HA 0.439 4.610 4.170 0.001 0.000 0.287 30 I C -1.140 174.804 176.117 -0.288 0.000 1.069 30 I CA -0.757 60.389 61.300 -0.258 0.000 1.056 30 I CB 2.168 39.642 38.000 -0.877 0.000 1.229 30 I HN 0.509 nan 8.210 nan 0.000 0.429 31 K N 5.803 126.097 120.400 -0.177 0.000 2.323 31 K HA 0.483 4.803 4.320 0.001 0.000 0.259 31 K C -1.550 174.893 176.600 -0.262 0.000 0.947 31 K CA -0.665 55.504 56.287 -0.197 0.000 0.819 31 K CB 2.134 34.554 32.500 -0.133 0.000 1.109 31 K HN 0.424 nan 8.250 nan 0.000 0.429 32 W N 3.120 124.237 121.300 -0.305 0.000 2.573 32 W HA 0.333 4.993 4.660 0.000 0.000 0.326 32 W C -0.610 175.686 176.519 -0.372 0.000 1.049 32 W CA -0.560 56.599 57.345 -0.310 0.000 1.220 32 W CB 1.305 30.205 29.460 -0.933 0.000 1.373 32 W HN 0.508 nan 8.180 nan 0.000 0.507 33 Y N 0.554 121.045 120.300 0.318 0.000 2.536 33 Y HA 0.511 5.061 4.550 0.001 0.000 0.347 33 Y C -0.103 176.027 175.900 0.383 0.000 1.000 33 Y CA -1.123 57.160 58.100 0.306 0.000 1.051 33 Y CB 1.819 40.412 38.460 0.222 0.000 1.259 33 Y HN -0.092 nan 8.280 nan 0.000 0.468 34 V N 2.394 122.602 119.914 0.489 0.000 2.443 34 V HA 0.246 4.366 4.120 0.001 0.000 0.293 34 V C -0.849 175.417 176.094 0.288 0.000 1.021 34 V CA -1.147 61.394 62.300 0.402 0.000 0.848 34 V CB 1.263 33.356 31.823 0.451 0.000 0.998 34 V HN 0.915 nan 8.190 nan 0.000 0.424 35 D N 4.443 124.941 120.400 0.163 0.000 2.708 35 D HA -0.193 4.447 4.640 0.001 0.000 0.236 35 D C 1.356 177.755 176.300 0.166 0.000 1.146 35 D CA 1.785 55.871 54.000 0.144 0.000 0.662 35 D CB -1.006 39.891 40.800 0.162 0.000 1.059 35 D HN 1.414 nan 8.370 nan 0.000 0.428 36 G N -2.315 106.597 108.800 0.186 0.000 2.184 36 G HA2 -0.328 3.633 3.960 0.001 0.000 0.264 36 G HA3 -0.328 3.633 3.960 0.001 0.000 0.264 36 G C 0.410 175.478 174.900 0.281 0.000 0.975 36 G CA 0.366 45.560 45.100 0.157 0.000 0.642 36 G HN 0.628 nan 8.290 nan 0.000 0.536 37 V N 2.433 122.552 119.914 0.342 0.000 2.427 37 V HA 0.584 4.704 4.120 0.001 0.000 0.286 37 V C 0.814 177.112 176.094 0.340 0.000 1.034 37 V CA -1.067 61.424 62.300 0.318 0.000 0.893 37 V CB 1.805 33.768 31.823 0.233 0.000 0.982 37 V HN 0.332 nan 8.190 nan 0.000 0.452 38 L N 5.832 127.186 121.223 0.218 0.000 2.360 38 L HA 0.351 4.692 4.340 0.001 0.000 0.276 38 L C 0.795 177.686 176.870 0.036 0.000 1.121 38 L CA 0.506 55.301 54.840 -0.075 0.000 0.845 38 L CB 0.920 42.912 42.059 -0.112 0.000 1.143 38 L HN 0.689 nan 8.230 nan 0.000 0.452 39 K N 3.232 123.669 120.400 0.060 0.000 2.436 39 K HA 0.145 4.465 4.320 0.001 0.000 0.198 39 K C -0.362 176.412 176.600 0.289 0.000 1.174 39 K CA 0.117 56.531 56.287 0.212 0.000 0.951 39 K CB 0.689 33.410 32.500 0.368 0.000 1.040 39 K HN 0.678 nan 8.250 nan 0.000 0.536 40 H N -0.825 118.306 119.070 0.101 0.000 3.112 40 H HA 0.348 4.905 4.556 0.001 0.000 0.347 40 H C -1.618 173.828 175.328 0.197 0.000 1.188 40 H CA -0.282 55.858 56.048 0.153 0.000 1.240 40 H CB 1.500 31.379 29.762 0.194 0.000 1.920 40 H HN -0.183 nan 8.280 nan 0.000 0.535 41 T N 3.164 117.481 114.554 -0.395 0.000 2.848 41 T HA 0.796 5.146 4.350 0.001 0.000 0.285 41 T C -0.896 173.606 174.700 -0.330 0.000 0.995 41 T CA -0.194 61.748 62.100 -0.265 0.000 0.970 41 T CB 1.256 70.016 68.868 -0.180 0.000 0.976 41 T HN 0.738 nan 8.240 nan 0.000 0.441 42 A N 1.593 124.343 122.820 -0.115 0.000 2.355 42 A HA 0.733 5.053 4.320 0.001 0.000 0.317 42 A C 0.851 178.421 177.584 -0.024 0.000 1.094 42 A CA -0.681 51.339 52.037 -0.029 0.000 0.764 42 A CB 0.976 19.995 19.000 0.032 0.000 1.230 42 A HN 0.890 nan 8.150 nan 0.000 0.448 43 T N -1.382 113.181 114.554 0.015 0.000 3.016 43 T HA 0.512 4.862 4.350 0.001 0.000 0.271 43 T C 0.631 175.353 174.700 0.037 0.000 0.968 43 T CA 0.708 62.828 62.100 0.034 0.000 0.891 43 T CB -0.004 68.890 68.868 0.044 0.000 1.149 43 T HN 1.331 nan 8.240 nan 0.000 0.524 44 A N 2.303 125.156 122.820 0.055 0.000 2.328 44 A HA 0.565 4.886 4.320 0.001 0.000 0.284 44 A C 0.408 178.041 177.584 0.081 0.000 1.160 44 A CA -0.623 51.455 52.037 0.067 0.000 0.818 44 A CB -0.212 18.836 19.000 0.080 0.000 1.087 44 A HN 0.392 nan 8.150 nan 0.000 0.504 45 N N 0.890 119.641 118.700 0.085 0.000 2.669 45 N HA -0.137 4.603 4.740 0.001 0.000 0.266 45 N C -0.287 175.314 175.510 0.151 0.000 1.024 45 N CA 0.743 53.860 53.050 0.111 0.000 0.766 45 N CB -0.966 37.597 38.487 0.127 0.000 0.898 45 N HN 0.542 nan 8.380 nan 0.000 0.548 46 I N 0.694 121.319 120.570 0.092 0.000 2.556 46 I HA 0.154 4.325 4.170 0.001 0.000 0.284 46 I C -1.376 174.854 176.117 0.189 0.000 1.114 46 I CA -1.934 59.408 61.300 0.069 0.000 1.418 46 I CB -0.366 37.666 38.000 0.052 0.000 1.394 46 I HN -0.018 nan 8.210 nan 0.000 0.552 47 P HA 0.041 nan 4.420 nan 0.000 0.268 47 P C 0.295 177.882 177.300 0.478 0.000 1.208 47 P CA 0.139 63.389 63.100 0.249 0.000 0.777 47 P CB 0.526 32.256 31.700 0.050 0.000 0.875 48 S N -2.126 113.784 115.700 0.350 0.000 2.817 48 S HA 0.124 4.594 4.470 0.001 0.000 0.262 48 S C 0.099 174.766 174.600 0.111 0.000 1.051 48 S CA -0.263 58.087 58.200 0.249 0.000 1.185 48 S CB -0.553 62.767 63.200 0.200 0.000 1.152 48 S HN 0.320 nan 8.310 nan 0.000 0.653 49 T N 5.530 120.205 114.554 0.201 0.000 2.771 49 T HA 0.503 4.854 4.350 0.001 0.000 0.291 49 T C -2.832 171.985 174.700 0.195 0.000 0.954 49 T CA -1.250 60.918 62.100 0.113 0.000 1.045 49 T CB 1.033 69.944 68.868 0.073 0.000 0.917 49 T HN 0.174 nan 8.240 nan 0.000 0.484 50 P HA 0.304 nan 4.420 nan 0.000 0.265 50 P C 0.126 177.476 177.300 0.084 0.000 1.187 50 P CA 0.033 63.203 63.100 0.117 0.000 0.766 50 P CB 0.498 32.189 31.700 -0.015 0.000 0.820 51 G N 1.516 110.389 108.800 0.121 0.000 2.798 51 G HA2 0.519 4.480 3.960 0.001 0.000 0.286 51 G HA3 0.519 4.480 3.960 0.001 0.000 0.286 51 G C -1.225 173.686 174.900 0.019 0.000 1.389 51 G CA -0.882 44.218 45.100 0.001 0.000 0.894 51 G HN 0.291 nan 8.290 nan 0.000 0.488 52 K N -0.390 119.983 120.400 -0.046 0.000 2.118 52 K HA 0.432 4.753 4.320 0.001 0.000 0.264 52 K C -0.319 176.294 176.600 0.022 0.000 1.000 52 K CA -0.275 56.004 56.287 -0.013 0.000 0.929 52 K CB 1.727 34.172 32.500 -0.093 0.000 1.021 52 K HN 0.251 nan 8.250 nan 0.000 0.463 53 I N 3.906 124.534 120.570 0.096 0.000 2.371 53 I HA 0.162 4.332 4.170 0.001 0.000 0.290 53 I C 0.040 176.137 176.117 -0.033 0.000 1.028 53 I CA 0.167 61.496 61.300 0.048 0.000 1.345 53 I CB 0.536 38.698 38.000 0.270 0.000 1.407 53 I HN 0.357 nan 8.210 nan 0.000 0.501 54 M N 7.098 126.465 119.600 -0.388 0.000 2.644 54 M HA 0.621 5.101 4.480 0.001 0.000 0.304 54 M C -1.048 175.015 176.300 -0.395 0.000 1.215 54 M CA -0.708 54.277 55.300 -0.525 0.000 0.871 54 M CB 2.701 34.612 32.600 -1.148 0.000 1.740 54 M HN 0.449 nan 8.290 nan 0.000 0.464 55 M N 2.630 122.161 119.600 -0.114 0.000 2.322 55 M HA 0.416 4.896 4.480 0.001 0.000 0.286 55 M C -1.324 175.077 176.300 0.168 0.000 1.111 55 M CA -0.469 54.881 55.300 0.083 0.000 0.941 55 M CB 2.645 35.097 32.600 -0.248 0.000 1.671 55 M HN 0.856 nan 8.290 nan 0.000 0.470 56 N N 2.302 121.247 118.700 0.409 0.000 3.020 56 N HA 0.829 5.569 4.740 0.001 0.000 0.248 56 N C -2.248 173.583 175.510 0.535 0.000 1.480 56 N CA -0.938 52.377 53.050 0.441 0.000 0.874 56 N CB 1.564 40.355 38.487 0.507 0.000 1.433 56 N HN 0.566 nan 8.380 nan 0.000 0.530 57 L N -0.020 121.541 121.223 0.562 0.000 2.505 57 L HA 0.825 5.165 4.340 0.001 0.000 0.266 57 L C -1.918 175.178 176.870 0.377 0.000 0.954 57 L CA -0.281 54.742 54.840 0.306 0.000 0.852 57 L CB 1.082 43.255 42.059 0.190 0.000 1.282 57 L HN 0.796 nan 8.230 nan 0.000 0.403 58 W N 3.118 124.445 121.300 0.045 0.000 3.074 58 W HA 0.474 5.135 4.660 0.002 0.000 0.332 58 W C -1.482 174.856 176.519 -0.302 0.000 1.253 58 W CA -0.732 56.567 57.345 -0.077 0.000 1.180 58 W CB 1.023 30.537 29.460 0.090 0.000 1.445 58 W HN 0.712 nan 8.180 nan 0.000 0.573 59 N N 0.975 119.527 118.700 -0.248 0.000 2.443 59 N HA 0.564 5.304 4.740 0.001 0.000 0.295 59 N C -0.253 175.164 175.510 -0.154 0.000 1.076 59 N CA -0.303 52.392 53.050 -0.591 0.000 0.919 59 N CB 2.313 40.017 38.487 -1.305 0.000 1.176 59 N HN 0.674 nan 8.380 nan 0.000 0.487 60 G N -0.891 107.800 108.800 -0.181 0.000 2.491 60 G HA2 0.529 4.490 3.960 0.001 0.000 0.327 60 G HA3 0.529 4.490 3.960 0.001 0.000 0.327 60 G C -1.032 173.875 174.900 0.011 0.000 1.189 60 G CA -0.434 44.692 45.100 0.043 0.000 0.956 60 G HN 0.626 nan 8.290 nan 0.000 0.491 61 T N -2.214 112.373 114.554 0.055 0.000 2.933 61 T HA 0.515 4.866 4.350 0.001 0.000 0.305 61 T C 0.810 175.547 174.700 0.063 0.000 1.092 61 T CA 1.102 63.233 62.100 0.053 0.000 1.008 61 T CB 0.887 69.788 68.868 0.055 0.000 1.102 61 T HN 2.177 nan 8.240 nan 0.000 0.469 62 G N 1.743 110.577 108.800 0.056 0.000 2.162 62 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 62 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 62 G C 0.414 175.363 174.900 0.080 0.000 0.976 62 G CA 0.635 45.770 45.100 0.058 0.000 0.655 62 G HN 1.798 nan 8.290 nan 0.000 0.533 63 V N -3.038 116.937 119.914 0.102 0.000 2.778 63 V HA 0.456 4.576 4.120 0.001 0.000 0.356 63 V C 1.125 177.292 176.094 0.122 0.000 1.283 63 V CA 0.287 62.686 62.300 0.165 0.000 1.247 63 V CB 0.586 32.606 31.823 0.328 0.000 1.408 63 V HN -0.018 nan 8.190 nan 0.000 0.620 64 D N 1.384 121.822 120.400 0.064 0.000 2.149 64 D HA -0.156 4.484 4.640 0.001 0.000 0.198 64 D C 1.609 177.928 176.300 0.033 0.000 0.990 64 D CA 1.927 55.942 54.000 0.025 0.000 0.839 64 D CB 0.115 40.923 40.800 0.014 0.000 0.948 64 D HN 0.475 nan 8.370 nan 0.000 0.460 65 D N -0.834 119.607 120.400 0.067 0.000 2.117 65 D HA -0.131 4.510 4.640 0.001 0.000 0.197 65 D C 1.766 178.144 176.300 0.130 0.000 0.987 65 D CA 0.563 54.608 54.000 0.074 0.000 0.829 65 D CB -0.264 40.580 40.800 0.073 0.000 0.961 65 D HN 0.299 nan 8.370 nan 0.000 0.460 66 W N 1.063 122.336 121.300 -0.045 0.000 2.413 66 W HA 0.045 4.706 4.660 0.002 0.000 0.315 66 W C 1.761 178.233 176.519 -0.079 0.000 1.186 66 W CA 0.960 58.270 57.345 -0.058 0.000 1.326 66 W CB -0.556 28.878 29.460 -0.043 0.000 1.153 66 W HN -0.115 nan 8.180 nan 0.000 0.489 67 L N 0.702 121.761 121.223 -0.273 0.000 2.585 67 L HA 0.323 4.663 4.340 0.001 0.000 0.226 67 L C 1.154 177.861 176.870 -0.272 0.000 1.113 67 L CA 0.427 54.976 54.840 -0.486 0.000 0.876 67 L CB -1.172 40.545 42.059 -0.570 0.000 1.072 67 L HN 0.160 nan 8.230 nan 0.000 0.468 68 G N 0.366 109.077 108.800 -0.148 0.000 2.785 68 G HA2 -0.241 3.719 3.960 0.001 0.000 0.685 68 G HA3 -0.241 3.719 3.960 0.001 0.000 0.685 68 G C -0.234 174.618 174.900 -0.081 0.000 1.480 68 G CA -0.331 44.710 45.100 -0.099 0.000 0.915 68 G HN 0.066 nan 8.290 nan 0.000 0.576 69 S N -0.350 115.319 115.700 -0.052 0.000 2.549 69 S HA 0.413 4.884 4.470 0.001 0.000 0.283 69 S C 0.086 174.674 174.600 -0.019 0.000 1.320 69 S CA -0.171 58.010 58.200 -0.032 0.000 1.058 69 S CB 0.245 63.422 63.200 -0.037 0.000 0.882 69 S HN 1.181 nan 8.310 nan 0.000 0.498 70 Y N 4.907 125.113 120.300 -0.156 0.000 2.316 70 Y HA 0.333 4.883 4.550 0.000 0.000 0.331 70 Y C 0.933 176.729 175.900 -0.174 0.000 1.083 70 Y CA -1.052 56.923 58.100 -0.208 0.000 1.206 70 Y CB 0.540 38.831 38.460 -0.282 0.000 1.195 70 Y HN 0.757 nan 8.280 nan 0.000 0.497 71 N N 3.117 121.397 118.700 -0.699 0.000 2.238 71 N HA 0.173 4.913 4.740 0.001 0.000 0.222 71 N C 1.115 176.197 175.510 -0.714 0.000 1.133 71 N CA 0.327 53.055 53.050 -0.538 0.000 0.854 71 N CB 0.175 38.484 38.487 -0.296 0.000 1.041 71 N HN 0.993 nan 8.380 nan 0.000 0.510 72 G N -0.572 107.380 108.800 -1.413 0.000 2.189 72 G HA2 -0.293 3.668 3.960 0.001 0.000 0.267 72 G HA3 -0.293 3.668 3.960 0.001 0.000 0.267 72 G C 0.398 175.081 174.900 -0.361 0.000 0.975 72 G CA 0.257 44.869 45.100 -0.813 0.000 0.644 72 G HN 0.889 nan 8.290 nan 0.000 0.537 73 A N 0.128 122.720 122.820 -0.381 0.000 2.567 73 A HA 0.496 4.816 4.320 0.001 0.000 0.240 73 A C 0.543 178.128 177.584 0.002 0.000 1.053 73 A CA 1.399 53.367 52.037 -0.115 0.000 0.755 73 A CB -0.256 18.680 19.000 -0.106 0.000 0.978 73 A HN 2.184 nan 8.150 nan 0.000 0.507 74 N N 1.092 119.805 118.700 0.020 0.000 2.935 74 N HA 0.659 5.399 4.740 0.001 0.000 0.248 74 N C -3.191 172.317 175.510 -0.003 0.000 1.276 74 N CA -1.306 51.754 53.050 0.017 0.000 0.906 74 N CB 1.069 39.621 38.487 0.109 0.000 1.564 74 N HN 0.381 nan 8.380 nan 0.000 0.500 75 P HA 0.420 nan 4.420 nan 0.000 0.277 75 P C -1.195 175.903 177.300 -0.337 0.000 1.240 75 P CA -0.367 62.609 63.100 -0.207 0.000 0.798 75 P CB 0.975 32.528 31.700 -0.245 0.000 0.979 76 L N 1.770 122.700 121.223 -0.488 0.000 2.370 76 L HA 0.530 4.871 4.340 0.001 0.000 0.266 76 L C -0.835 175.734 176.870 -0.501 0.000 1.002 76 L CA -0.869 53.752 54.840 -0.365 0.000 0.818 76 L CB 1.659 43.610 42.059 -0.180 0.000 1.325 76 L HN 0.355 nan 8.230 nan 0.000 0.418 77 Y N 0.528 120.797 120.300 -0.052 0.000 2.492 77 Y HA 0.741 5.293 4.550 0.003 0.000 0.346 77 Y C -0.131 175.713 175.900 -0.094 0.000 0.997 77 Y CA -0.892 57.175 58.100 -0.056 0.000 1.025 77 Y CB 2.304 40.733 38.460 -0.052 0.000 1.263 77 Y HN 0.542 nan 8.280 nan 0.000 0.454 78 A N 2.289 125.157 122.820 0.081 0.000 2.343 78 A HA 0.777 5.098 4.320 0.001 0.000 0.316 78 A C -0.950 176.572 177.584 -0.104 0.000 1.104 78 A CA -0.709 51.287 52.037 -0.068 0.000 0.768 78 A CB 0.872 19.860 19.000 -0.020 0.000 1.213 78 A HN 0.794 nan 8.150 nan 0.000 0.456 79 E N 0.479 120.501 120.200 -0.296 0.000 2.244 79 E HA 0.582 4.933 4.350 0.001 0.000 0.266 79 E C -1.922 174.493 176.600 -0.309 0.000 0.914 79 E CA -0.472 55.837 56.400 -0.151 0.000 0.794 79 E CB 2.144 31.871 29.700 0.044 0.000 1.210 79 E HN 0.611 nan 8.360 nan 0.000 0.414 80 Y N 0.716 121.060 120.300 0.073 0.000 2.331 80 Y HA 0.125 4.676 4.550 0.002 0.000 0.326 80 Y C 0.341 176.340 175.900 0.165 0.000 1.020 80 Y CA -0.760 57.401 58.100 0.102 0.000 1.136 80 Y CB 1.516 39.908 38.460 -0.114 0.000 1.157 80 Y HN 0.559 nan 8.280 nan 0.000 0.444 81 D N 2.986 123.547 120.400 0.269 0.000 2.240 81 D HA 0.004 4.645 4.640 0.001 0.000 0.206 81 D C -0.290 176.223 176.300 0.355 0.000 0.963 81 D CA 1.276 55.349 54.000 0.123 0.000 0.863 81 D CB 0.522 41.118 40.800 -0.340 0.000 0.973 81 D HN 0.551 nan 8.370 nan 0.000 0.501 82 W N -1.172 120.314 121.300 0.310 0.000 3.057 82 W HA 0.523 5.181 4.660 -0.002 0.000 0.328 82 W C -1.940 174.619 176.519 0.068 0.000 1.232 82 W CA -0.887 56.455 57.345 -0.005 0.000 1.187 82 W CB 0.330 29.700 29.460 -0.151 0.000 1.417 82 W HN -0.437 nan 8.180 nan 0.000 0.569 83 V N 1.925 121.954 119.914 0.192 0.000 2.638 83 V HA 0.484 4.605 4.120 0.001 0.000 0.306 83 V C -0.602 175.645 176.094 0.255 0.000 1.052 83 V CA -0.786 61.684 62.300 0.283 0.000 0.885 83 V CB 1.960 34.033 31.823 0.416 0.000 0.999 83 V HN 0.501 nan 8.190 nan 0.000 0.424 84 K N 3.425 124.019 120.400 0.323 0.000 2.397 84 K HA 0.575 4.896 4.320 0.001 0.000 0.253 84 K C -1.978 174.562 176.600 -0.100 0.000 0.932 84 K CA -0.686 55.667 56.287 0.109 0.000 0.795 84 K CB 1.812 34.484 32.500 0.287 0.000 1.159 84 K HN 0.646 nan 8.250 nan 0.000 0.424 85 Y N 2.146 122.080 120.300 -0.610 0.000 2.331 85 Y HA 0.395 4.946 4.550 0.000 0.000 0.334 85 Y C -1.278 174.368 175.900 -0.423 0.000 0.960 85 Y CA -0.506 57.208 58.100 -0.644 0.000 1.130 85 Y CB 1.872 39.798 38.460 -0.889 0.000 1.164 85 Y HN 0.480 nan 8.280 nan 0.000 0.458 86 T N 5.400 119.451 114.554 -0.839 0.000 2.821 86 T HA 0.238 4.589 4.350 0.001 0.000 0.307 86 T C -0.173 173.995 174.700 -0.887 0.000 1.034 86 T CA -0.412 61.278 62.100 -0.683 0.000 0.953 86 T CB 0.640 69.306 68.868 -0.336 0.000 0.968 86 T HN 0.681 nan 8.240 nan 0.000 0.462 87 S N 2.200 117.362 115.700 -0.897 0.000 2.579 87 S HA 0.078 4.549 4.470 0.001 0.000 0.275 87 S C 1.428 175.901 174.600 -0.211 0.000 1.345 87 S CA -0.573 57.305 58.200 -0.536 0.000 1.031 87 S CB 0.335 63.415 63.200 -0.200 0.000 0.892 87 S HN 0.595 nan 8.310 nan 0.000 0.529 88 N N 1.787 120.446 118.700 -0.067 0.000 2.396 88 N HA 0.086 4.827 4.740 0.001 0.000 0.180 88 N C 0.202 175.698 175.510 -0.024 0.000 1.028 88 N CA 0.630 53.660 53.050 -0.033 0.000 0.893 88 N CB -0.078 38.409 38.487 0.001 0.000 0.967 88 N HN 0.500 nan 8.380 nan 0.000 0.440 92 G N -0.359 108.490 108.800 0.081 0.000 3.342 92 G HA2 0.437 4.397 3.960 0.001 0.000 0.252 92 G HA3 0.437 4.397 3.960 0.001 0.000 0.252 92 G C 0.608 175.678 174.900 0.284 0.000 1.011 92 G CA 1.031 46.243 45.100 0.185 0.000 0.869 92 G HN 0.750 nan 8.290 nan 0.000 0.514 93 S N 0.193 115.954 115.700 0.102 0.000 2.587 93 S HA 0.621 5.092 4.470 0.001 0.000 0.260 93 S C -0.480 174.282 174.600 0.271 0.000 1.353 93 S CA 0.261 58.481 58.200 0.033 0.000 0.995 93 S CB 0.421 63.555 63.200 -0.110 0.000 0.912 93 S HN 0.782 nan 8.310 nan 0.000 0.568 94 F N -0.515 119.491 119.950 0.094 0.000 2.725 94 F HA 0.685 5.212 4.527 0.001 0.000 0.309 94 F C -1.966 173.949 175.800 0.191 0.000 1.132 94 F CA -1.532 56.548 58.000 0.134 0.000 0.957 94 F CB 0.749 39.828 39.000 0.132 0.000 1.286 94 F HN 0.405 nan 8.300 nan 0.000 0.440 95 F N 2.899 122.921 119.950 0.119 0.000 2.518 95 F HA 0.690 5.217 4.527 -0.001 0.000 0.323 95 F C -1.080 174.863 175.800 0.239 0.000 1.129 95 F CA -0.657 57.366 58.000 0.038 0.000 0.920 95 F CB 1.697 40.670 39.000 -0.046 0.000 1.160 95 F HN 0.711 nan 8.300 nan 0.000 0.440 96 E N 8.490 128.430 120.200 -0.433 0.000 2.186 96 E HA 0.462 4.812 4.350 0.001 0.000 0.255 96 E C -2.493 173.590 176.600 -0.862 0.000 0.881 96 E CA -2.578 53.612 56.400 -0.350 0.000 0.752 96 E CB 1.660 31.395 29.700 0.058 0.000 1.176 96 E HN 0.292 nan 8.360 nan 0.000 0.421 97 P HA 0.099 nan 4.420 nan 0.000 0.240 97 P C -0.508 176.754 177.300 -0.064 0.000 1.190 97 P CA -0.051 62.848 63.100 -0.336 0.000 0.781 97 P CB -0.086 31.588 31.700 -0.044 0.000 0.931 98 F N -0.670 119.349 119.950 0.115 0.000 3.040 98 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 98 F C 1.080 177.012 175.800 0.220 0.000 0.948 98 F CA -0.039 58.091 58.000 0.216 0.000 1.022 98 F CB -3.263 35.862 39.000 0.208 0.000 1.023 98 F HN 0.013 nan 8.300 nan 0.000 0.742 99 N N 0.079 118.915 118.700 0.227 0.000 2.250 99 N HA 0.034 4.775 4.740 0.001 0.000 0.181 99 N C 0.961 176.492 175.510 0.035 0.000 1.017 99 N CA 1.355 54.489 53.050 0.140 0.000 0.866 99 N CB 0.257 38.792 38.487 0.080 0.000 0.985 99 N HN 0.599 nan 8.380 nan 0.000 0.429 100 S N -1.840 113.752 115.700 -0.180 0.000 2.636 100 S HA 0.219 4.689 4.470 0.001 0.000 0.268 100 S C -1.320 172.726 174.600 -0.924 0.000 1.159 100 S CA -0.950 56.876 58.200 -0.622 0.000 0.815 100 S CB 1.205 64.257 63.200 -0.247 0.000 1.130 100 S HN 0.079 nan 8.310 nan 0.000 0.471 101 Y N 2.749 122.334 120.300 -1.191 0.000 2.569 101 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 101 Y C -0.044 175.812 175.900 -0.073 0.000 1.120 101 Y CA -0.503 57.303 58.100 -0.490 0.000 1.416 101 Y CB 0.227 38.616 38.460 -0.119 0.000 1.210 101 Y HN 0.814 nan 8.280 nan 0.000 0.528 102 N N 3.584 122.300 118.700 0.027 0.000 2.626 102 N HA 0.079 4.819 4.740 0.001 0.000 0.242 102 N C 0.320 175.710 175.510 -0.200 0.000 1.005 102 N CA 0.233 53.243 53.050 -0.067 0.000 0.905 102 N CB 0.881 39.462 38.487 0.157 0.000 1.128 102 N HN 0.661 nan 8.380 nan 0.000 0.512 103 S N 1.096 116.464 115.700 -0.554 0.000 2.474 103 S HA -0.026 4.444 4.470 0.001 0.000 0.235 103 S C 1.808 176.325 174.600 -0.139 0.000 0.997 103 S CA 0.863 58.804 58.200 -0.431 0.000 0.949 103 S CB -0.238 62.707 63.200 -0.426 0.000 0.766 103 S HN 0.474 nan 8.310 nan 0.000 0.517 104 G N 1.778 110.510 108.800 -0.113 0.000 2.422 104 G HA2 -0.073 3.887 3.960 0.001 0.000 0.218 104 G HA3 -0.073 3.887 3.960 0.001 0.000 0.218 104 G C 1.554 176.383 174.900 -0.120 0.000 1.140 104 G CA 1.319 46.366 45.100 -0.089 0.000 0.775 104 G HN 0.726 nan 8.290 nan 0.000 0.545 105 T N -4.873 109.600 114.554 -0.134 0.000 2.971 105 T HA 0.279 4.629 4.350 0.001 0.000 0.252 105 T C 0.347 174.717 174.700 -0.550 0.000 1.022 105 T CA -0.510 61.374 62.100 -0.360 0.000 0.980 105 T CB 0.221 68.824 68.868 -0.442 0.000 1.044 105 T HN 0.249 nan 8.240 nan 0.000 0.501 106 W N 1.334 122.597 121.300 -0.062 0.000 2.992 106 W HA 0.718 5.379 4.660 0.003 0.000 0.342 106 W C -0.543 175.973 176.519 -0.005 0.000 1.176 106 W CA -0.872 56.389 57.345 -0.141 0.000 1.118 106 W CB 1.354 30.602 29.460 -0.353 0.000 1.457 106 W HN 0.174 nan 8.180 nan 0.000 0.573 107 E N 0.976 121.278 120.200 0.170 0.000 2.383 107 E HA 0.464 4.815 4.350 0.001 0.000 0.275 107 E C -1.526 175.181 176.600 0.177 0.000 0.918 107 E CA -0.972 55.577 56.400 0.248 0.000 0.764 107 E CB 1.881 31.674 29.700 0.155 0.000 1.252 107 E HN 0.431 nan 8.360 nan 0.000 0.449 108 K N 1.404 121.936 120.400 0.221 0.000 2.156 108 K HA 0.551 4.871 4.320 0.001 0.000 0.271 108 K C -0.317 176.329 176.600 0.077 0.000 0.995 108 K CA -0.653 55.730 56.287 0.159 0.000 0.890 108 K CB 1.770 34.313 32.500 0.073 0.000 1.073 108 K HN 0.569 nan 8.250 nan 0.000 0.454 109 A N 2.372 125.174 122.820 -0.029 0.000 2.462 109 A HA 0.145 4.466 4.320 0.001 0.000 0.243 109 A C -0.513 177.097 177.584 0.043 0.000 1.076 109 A CA 0.196 52.182 52.037 -0.085 0.000 0.773 109 A CB 0.131 18.772 19.000 -0.598 0.000 1.010 109 A HN 0.788 nan 8.150 nan 0.000 0.493 110 D N -0.031 120.450 120.400 0.134 0.000 2.966 110 D HA 0.482 5.122 4.640 0.001 0.000 0.222 110 D C 0.350 176.761 176.300 0.184 0.000 1.292 110 D CA 0.923 55.006 54.000 0.139 0.000 0.907 110 D CB 0.985 41.862 40.800 0.128 0.000 1.621 110 D HN 1.308 nan 8.370 nan 0.000 0.557 111 G N 2.056 110.925 108.800 0.115 0.000 2.176 111 G HA2 -0.176 3.784 3.960 0.001 0.000 0.232 111 G HA3 -0.176 3.784 3.960 0.001 0.000 0.232 111 G C -0.248 174.762 174.900 0.184 0.000 0.986 111 G CA 0.634 45.816 45.100 0.136 0.000 0.643 111 G HN 0.833 nan 8.290 nan 0.000 0.522 112 Y N -1.024 119.337 120.300 0.101 0.000 2.677 112 Y HA 0.855 5.406 4.550 0.001 0.000 0.334 112 Y C -0.209 175.667 175.900 -0.039 0.000 1.154 112 Y CA -1.070 57.057 58.100 0.045 0.000 1.070 112 Y CB 1.004 39.506 38.460 0.069 0.000 1.294 112 Y HN 0.547 nan 8.280 nan 0.000 0.475 113 S N 0.261 115.976 115.700 0.026 0.000 2.568 113 S HA 0.373 4.843 4.470 0.001 0.000 0.302 113 S C -0.158 174.417 174.600 -0.041 0.000 1.082 113 S CA -0.701 57.347 58.200 -0.253 0.000 1.009 113 S CB 1.029 64.117 63.200 -0.187 0.000 1.069 113 S HN 0.758 nan 8.310 nan 0.000 0.500 114 N N 2.023 120.562 118.700 -0.269 0.000 2.396 114 N HA 0.202 4.943 4.740 0.001 0.000 0.180 114 N C 1.059 176.459 175.510 -0.183 0.000 1.028 114 N CA 1.109 54.009 53.050 -0.250 0.000 0.893 114 N CB -0.614 37.317 38.487 -0.928 0.000 0.967 114 N HN 0.988 nan 8.380 nan 0.000 0.440 115 G N -1.205 107.527 108.800 -0.114 0.000 2.752 115 G HA2 0.128 4.089 3.960 0.001 0.000 0.234 115 G HA3 0.128 4.089 3.960 0.001 0.000 0.234 115 G C 0.608 175.538 174.900 0.050 0.000 1.367 115 G CA -0.136 44.950 45.100 -0.024 0.000 0.879 115 G HN 0.877 nan 8.290 nan 0.000 0.563 116 G N -2.292 106.534 108.800 0.042 0.000 2.543 116 G HA2 -0.008 3.953 3.960 0.001 0.000 0.286 116 G HA3 -0.008 3.953 3.960 0.001 0.000 0.286 116 G C 1.856 176.802 174.900 0.077 0.000 1.153 116 G CA 2.703 47.841 45.100 0.063 0.000 0.968 116 G HN 2.536 nan 8.290 nan 0.000 0.544 117 V N -1.922 118.041 119.914 0.081 0.000 3.129 117 V HA 0.514 4.634 4.120 0.001 0.000 0.259 117 V C 1.397 177.459 176.094 -0.053 0.000 1.116 117 V CA 1.324 63.637 62.300 0.022 0.000 1.127 117 V CB -0.594 31.241 31.823 0.020 0.000 0.742 117 V HN 0.596 nan 8.190 nan 0.000 0.474 118 F N 2.850 122.704 119.950 -0.160 0.000 2.466 118 F HA 0.416 4.943 4.527 0.001 0.000 0.363 118 F C 0.994 176.711 175.800 -0.139 0.000 1.109 118 F CA -0.245 57.613 58.000 -0.235 0.000 1.161 118 F CB 0.038 38.766 39.000 -0.453 0.000 1.117 118 F HN 0.063 nan 8.300 nan 0.000 0.539 119 N N 3.806 122.542 118.700 0.061 0.000 2.671 119 N HA 0.269 5.010 4.740 0.001 0.000 0.303 119 N C -1.424 174.102 175.510 0.027 0.000 1.351 119 N CA -0.189 52.885 53.050 0.040 0.000 0.991 119 N CB 0.065 38.587 38.487 0.059 0.000 1.307 119 N HN 0.572 nan 8.380 nan 0.000 0.512 120 c N -2.411 116.140 118.600 -0.081 0.000 3.311 120 c HA 0.676 5.247 4.570 0.001 0.000 0.325 120 c C -0.245 173.641 174.090 -0.340 0.000 1.352 120 c CA -0.927 55.329 56.329 -0.122 0.000 1.308 120 c CB 1.075 43.522 42.510 -0.105 0.000 1.619 120 c HN 0.216 nan 8.230 nan 0.000 0.469 121 T N 1.376 115.760 114.554 -0.284 0.000 2.795 121 T HA 0.472 4.823 4.350 0.001 0.000 0.282 121 T C -0.521 173.983 174.700 -0.327 0.000 0.980 121 T CA 0.151 62.043 62.100 -0.348 0.000 1.012 121 T CB 0.439 69.215 68.868 -0.153 0.000 0.936 121 T HN 0.686 nan 8.240 nan 0.000 0.457 122 W N 3.046 124.217 121.300 -0.216 0.000 2.216 122 W HA 0.427 5.087 4.660 0.000 0.000 0.326 122 W C 0.812 177.254 176.519 -0.129 0.000 1.319 122 W CA -0.932 56.290 57.345 -0.204 0.000 1.213 122 W CB 0.526 29.760 29.460 -0.377 0.000 1.171 122 W HN 0.121 nan 8.180 nan 0.000 0.557 123 R N 1.932 122.547 120.500 0.191 0.000 2.628 123 R HA 0.396 4.737 4.340 0.001 0.000 0.288 123 R C 0.598 176.955 176.300 0.095 0.000 0.980 123 R CA -0.684 55.481 56.100 0.109 0.000 0.891 123 R CB 1.483 31.827 30.300 0.072 0.000 1.188 123 R HN 0.663 nan 8.270 nan 0.000 0.450 124 A N 2.198 125.061 122.820 0.072 0.000 2.019 124 A HA -0.167 4.153 4.320 0.001 0.000 0.219 124 A C 1.272 178.865 177.584 0.015 0.000 1.164 124 A CA 1.242 53.302 52.037 0.037 0.000 0.644 124 A CB -0.192 18.832 19.000 0.041 0.000 0.805 124 A HN 0.601 nan 8.150 nan 0.000 0.449 125 N N 0.619 119.339 118.700 0.033 0.000 2.459 125 N HA -0.082 4.659 4.740 0.001 0.000 0.181 125 N C 0.417 175.943 175.510 0.027 0.000 1.046 125 N CA 0.837 53.905 53.050 0.030 0.000 0.904 125 N CB -0.345 38.167 38.487 0.041 0.000 0.964 125 N HN 0.440 nan 8.380 nan 0.000 0.444 126 N N -0.172 118.548 118.700 0.034 0.000 2.383 126 N HA 0.047 4.788 4.740 0.001 0.000 0.192 126 N C -0.586 174.919 175.510 -0.008 0.000 1.141 126 N CA 0.117 53.192 53.050 0.041 0.000 0.851 126 N CB 0.612 39.140 38.487 0.068 0.000 0.976 126 N HN -0.067 nan 8.380 nan 0.000 0.465 127 V N 1.498 121.365 119.914 -0.078 0.000 2.313 127 V HA 0.356 4.477 4.120 0.001 0.000 0.278 127 V C -0.291 175.618 176.094 -0.308 0.000 1.017 127 V CA -0.797 61.358 62.300 -0.241 0.000 0.823 127 V CB 0.888 32.542 31.823 -0.281 0.000 1.010 127 V HN 0.135 nan 8.190 nan 0.000 0.443 128 N N 3.010 121.476 118.700 -0.389 0.000 2.469 128 N HA 0.624 5.365 4.740 0.001 0.000 0.286 128 N C -1.368 173.750 175.510 -0.654 0.000 1.275 128 N CA -0.462 52.400 53.050 -0.313 0.000 0.790 128 N CB 2.546 40.961 38.487 -0.120 0.000 1.446 128 N HN 0.353 nan 8.380 nan 0.000 0.501 129 F N 0.459 120.356 119.950 -0.089 0.000 2.449 129 F HA 0.242 4.769 4.527 -0.000 0.000 0.342 129 F C 1.300 177.082 175.800 -0.030 0.000 1.127 129 F CA -0.727 57.237 58.000 -0.060 0.000 0.975 129 F CB 1.268 40.262 39.000 -0.010 0.000 1.146 129 F HN 0.312 nan 8.300 nan 0.000 0.444 130 T N -1.117 113.472 114.554 0.058 0.000 2.748 130 T HA 0.092 4.442 4.350 0.001 0.000 0.304 130 T C 1.061 175.812 174.700 0.084 0.000 1.041 130 T CA -0.622 61.502 62.100 0.040 0.000 1.033 130 T CB 0.720 69.589 68.868 0.001 0.000 0.995 130 T HN 0.564 nan 8.240 nan 0.000 0.536 131 N N 0.921 119.652 118.700 0.052 0.000 2.354 131 N HA -0.062 4.678 4.740 0.001 0.000 0.179 131 N C 0.815 176.359 175.510 0.055 0.000 1.021 131 N CA 0.980 54.063 53.050 0.056 0.000 0.887 131 N CB -0.101 38.408 38.487 0.037 0.000 0.974 131 N HN 0.803 nan 8.380 nan 0.000 0.437 132 D N -0.202 120.225 120.400 0.045 0.000 2.352 132 D HA 0.117 4.758 4.640 0.001 0.000 0.236 132 D C 0.736 177.074 176.300 0.062 0.000 1.148 132 D CA -0.231 53.794 54.000 0.041 0.000 0.844 132 D CB -0.566 40.244 40.800 0.017 0.000 0.933 132 D HN 0.114 nan 8.370 nan 0.000 0.507 133 G N 0.612 109.473 108.800 0.103 0.000 2.291 133 G HA2 -0.274 3.686 3.960 0.001 0.000 0.271 133 G HA3 -0.274 3.686 3.960 0.001 0.000 0.271 133 G C -0.328 174.685 174.900 0.188 0.000 1.099 133 G CA -0.215 44.984 45.100 0.165 0.000 0.919 133 G HN 0.450 nan 8.290 nan 0.000 0.496 134 K N -0.311 120.172 120.400 0.139 0.000 2.259 134 K HA 0.636 4.957 4.320 0.001 0.000 0.249 134 K C 0.232 176.812 176.600 -0.035 0.000 0.942 134 K CA -1.038 55.306 56.287 0.096 0.000 0.816 134 K CB 2.298 34.832 32.500 0.056 0.000 1.155 134 K HN 0.136 nan 8.250 nan 0.000 0.428 135 L N 2.729 123.819 121.223 -0.223 0.000 2.367 135 L HA 0.233 4.573 4.340 0.001 0.000 0.275 135 L C -0.601 176.058 176.870 -0.353 0.000 1.129 135 L CA 0.112 54.543 54.840 -0.682 0.000 0.839 135 L CB 0.586 41.904 42.059 -1.237 0.000 1.133 135 L HN 0.636 nan 8.230 nan 0.000 0.453 136 K N 5.799 125.948 120.400 -0.419 0.000 2.579 136 K HA 0.472 4.792 4.320 0.001 0.000 0.250 136 K C -1.456 175.075 176.600 -0.115 0.000 0.952 136 K CA -0.548 55.636 56.287 -0.171 0.000 0.857 136 K CB 1.132 33.526 32.500 -0.176 0.000 1.123 136 K HN 0.574 nan 8.250 nan 0.000 0.433 137 L N 3.204 124.445 121.223 0.030 0.000 2.307 137 L HA 0.625 4.966 4.340 0.001 0.000 0.282 137 L C 0.545 177.505 176.870 0.150 0.000 1.051 137 L CA -0.854 54.022 54.840 0.060 0.000 0.804 137 L CB 1.695 43.829 42.059 0.124 0.000 1.197 137 L HN 0.804 nan 8.230 nan 0.000 0.431 138 G N 2.496 111.358 108.800 0.102 0.000 2.519 138 G HA2 0.575 4.536 3.960 0.001 0.000 0.307 138 G HA3 0.575 4.536 3.960 0.001 0.000 0.307 138 G C -1.741 173.117 174.900 -0.071 0.000 1.266 138 G CA -0.465 44.611 45.100 -0.040 0.000 0.970 138 G HN 0.364 nan 8.290 nan 0.000 0.481 139 L N 2.371 123.486 121.223 -0.179 0.000 2.313 139 L HA 0.623 4.963 4.340 0.001 0.000 0.273 139 L C 0.640 177.458 176.870 -0.087 0.000 1.028 139 L CA -0.485 54.295 54.840 -0.100 0.000 0.871 139 L CB 0.546 42.518 42.059 -0.146 0.000 1.242 139 L HN 0.718 nan 8.230 nan 0.000 0.434 140 T N 0.507 115.059 114.554 -0.003 0.000 2.870 140 T HA 0.750 5.100 4.350 0.001 0.000 0.277 140 T C -0.171 174.616 174.700 0.146 0.000 1.000 140 T CA -0.749 61.374 62.100 0.039 0.000 0.982 140 T CB 1.565 70.442 68.868 0.016 0.000 1.249 140 T HN 0.497 nan 8.240 nan 0.000 0.589 141 S N -0.639 115.124 115.700 0.105 0.000 2.557 141 S HA 0.494 4.964 4.470 0.001 0.000 0.291 141 S C 0.722 175.307 174.600 -0.025 0.000 1.116 141 S CA -0.258 57.962 58.200 0.034 0.000 0.992 141 S CB 1.310 64.537 63.200 0.044 0.000 1.028 141 S HN 0.938 nan 8.310 nan 0.000 0.484 142 S N 2.901 118.558 115.700 -0.071 0.000 2.511 142 S HA 0.675 5.146 4.470 0.001 0.000 0.214 142 S C 0.508 175.074 174.600 -0.057 0.000 0.997 142 S CA 0.180 58.352 58.200 -0.046 0.000 0.908 142 S CB 0.134 63.311 63.200 -0.038 0.000 0.803 142 S HN 1.298 nan 8.310 nan 0.000 0.504 143 A N 0.293 123.052 122.820 -0.102 0.000 2.567 143 A HA 0.528 4.849 4.320 0.001 0.000 0.291 143 A C -1.401 176.133 177.584 -0.084 0.000 1.048 143 A CA -0.926 51.075 52.037 -0.060 0.000 0.661 143 A CB -0.208 18.762 19.000 -0.050 0.000 1.288 143 A HN 0.257 nan 8.150 nan 0.000 0.424 144 Y N 1.938 122.160 120.300 -0.131 0.000 2.895 144 Y HA 0.018 4.568 4.550 0.001 0.000 0.334 144 Y C 1.275 177.044 175.900 -0.219 0.000 1.261 144 Y CA 1.966 59.982 58.100 -0.140 0.000 1.560 144 Y CB -0.275 38.135 38.460 -0.083 0.000 1.253 144 Y HN 0.863 nan 8.280 nan 0.000 0.582 145 N N 3.056 121.186 118.700 -0.951 0.000 2.701 145 N HA -0.327 4.414 4.740 0.001 0.000 0.250 145 N C -0.817 174.172 175.510 -0.869 0.000 1.046 145 N CA 1.000 53.505 53.050 -0.909 0.000 0.733 145 N CB -0.470 37.569 38.487 -0.746 0.000 0.973 145 N HN 0.501 nan 8.380 nan 0.000 0.541 146 K N 1.140 120.938 120.400 -1.003 0.000 2.450 146 K HA 0.405 4.726 4.320 0.001 0.000 0.257 146 K C -1.341 174.786 176.600 -0.789 0.000 0.953 146 K CA -0.473 55.413 56.287 -0.668 0.000 0.844 146 K CB 0.678 32.982 32.500 -0.327 0.000 1.103 146 K HN -0.062 nan 8.250 nan 0.000 0.429 147 F N 1.706 121.630 119.950 -0.044 0.000 2.508 147 F HA 0.406 4.933 4.527 0.001 0.000 0.325 147 F C 0.052 175.806 175.800 -0.076 0.000 1.090 147 F CA -0.816 57.158 58.000 -0.043 0.000 0.945 147 F CB 1.610 40.594 39.000 -0.027 0.000 1.156 147 F HN 0.340 nan 8.300 nan 0.000 0.463 148 D N 1.610 122.082 120.400 0.120 0.000 2.362 148 D HA 0.559 5.200 4.640 0.001 0.000 0.247 148 D C -0.602 175.726 176.300 0.048 0.000 1.050 148 D CA -0.023 54.000 54.000 0.038 0.000 0.839 148 D CB 2.031 42.851 40.800 0.033 0.000 1.283 148 D HN 0.695 nan 8.370 nan 0.000 0.477 149 c N 0.062 118.688 118.600 0.044 0.000 3.277 149 c HA 1.008 5.579 4.570 0.001 0.000 0.367 149 c C -0.749 173.557 174.090 0.359 0.000 1.949 149 c CA -0.783 55.635 56.329 0.149 0.000 1.428 149 c CB 0.912 43.474 42.510 0.086 0.000 2.409 149 c HN 0.648 nan 8.230 nan 0.000 0.460 150 A N 0.161 123.292 122.820 0.518 0.000 2.486 150 A HA 0.848 5.168 4.320 0.001 0.000 0.300 150 A C -1.180 176.557 177.584 0.255 0.000 1.048 150 A CA -0.071 52.195 52.037 0.381 0.000 0.696 150 A CB 1.417 20.515 19.000 0.163 0.000 1.278 150 A HN 1.069 nan 8.150 nan 0.000 0.405 151 E N 1.057 121.230 120.200 -0.046 0.000 2.287 151 E HA 0.472 4.822 4.350 0.001 0.000 0.274 151 E C -2.350 174.189 176.600 -0.102 0.000 0.896 151 E CA -0.401 55.817 56.400 -0.304 0.000 0.788 151 E CB 1.503 30.515 29.700 -1.147 0.000 1.244 151 E HN 0.618 nan 8.360 nan 0.000 0.408 152 Y N 4.733 124.924 120.300 -0.181 0.000 2.352 152 Y HA 0.510 5.061 4.550 0.002 0.000 0.339 152 Y C -0.838 175.097 175.900 0.058 0.000 0.992 152 Y CA -0.700 57.349 58.100 -0.085 0.000 1.100 152 Y CB 0.966 39.306 38.460 -0.200 0.000 1.192 152 Y HN 0.591 nan 8.280 nan 0.000 0.458 153 R N 2.428 122.906 120.500 -0.036 0.000 2.668 153 R HA 0.643 4.983 4.340 0.001 0.000 0.272 153 R C -1.078 175.298 176.300 0.128 0.000 1.019 153 R CA -0.866 55.292 56.100 0.098 0.000 0.894 153 R CB 1.219 31.492 30.300 -0.044 0.000 1.228 153 R HN 0.665 nan 8.270 nan 0.000 0.460 154 S N 0.212 115.902 115.700 -0.016 0.000 2.579 154 S HA 0.008 4.479 4.470 0.001 0.000 0.275 154 S C 1.136 175.582 174.600 -0.257 0.000 1.345 154 S CA 0.185 58.104 58.200 -0.468 0.000 1.031 154 S CB 1.224 64.116 63.200 -0.513 0.000 0.892 154 S HN 0.760 nan 8.310 nan 0.000 0.529 155 T N 0.061 114.429 114.554 -0.309 0.000 2.978 155 T HA 0.087 4.438 4.350 0.001 0.000 0.262 155 T C 0.471 175.035 174.700 -0.226 0.000 1.063 155 T CA 0.399 62.383 62.100 -0.194 0.000 1.140 155 T CB -0.806 67.965 68.868 -0.161 0.000 0.886 155 T HN 0.682 nan 8.240 nan 0.000 0.470 156 N N 1.068 119.571 118.700 -0.327 0.000 2.458 156 N HA 0.602 5.342 4.740 0.001 0.000 0.271 156 N C -0.503 174.661 175.510 -0.577 0.000 1.210 156 N CA -0.995 51.788 53.050 -0.445 0.000 0.978 156 N CB 1.101 39.243 38.487 -0.575 0.000 1.206 156 N HN 0.452 nan 8.380 nan 0.000 0.536 157 I N -2.082 118.111 120.570 -0.628 0.000 2.648 157 I HA 0.569 4.740 4.170 0.001 0.000 0.304 157 I C -1.363 174.331 176.117 -0.706 0.000 1.009 157 I CA -0.783 60.229 61.300 -0.479 0.000 1.114 157 I CB 1.111 38.971 38.000 -0.235 0.000 1.293 157 I HN 0.396 nan 8.210 nan 0.000 0.449 158 Y N 2.203 122.488 120.300 -0.024 0.000 2.524 158 Y HA 0.759 5.310 4.550 0.002 0.000 0.347 158 Y C 0.598 176.551 175.900 0.089 0.000 1.005 158 Y CA -0.585 57.480 58.100 -0.058 0.000 1.025 158 Y CB 2.179 40.460 38.460 -0.298 0.000 1.275 158 Y HN 0.835 nan 8.280 nan 0.000 0.460 159 G N -0.113 108.811 108.800 0.207 0.000 2.890 159 G HA2 0.307 4.268 3.960 0.001 0.000 0.189 159 G HA3 0.307 4.268 3.960 0.001 0.000 0.189 159 G C -1.281 173.628 174.900 0.015 0.000 1.342 159 G CA -0.653 44.432 45.100 -0.026 0.000 1.026 159 G HN 0.431 nan 8.290 nan 0.000 0.579 160 Y N 0.200 120.300 120.300 -0.334 0.000 2.788 160 Y HA 0.377 4.927 4.550 0.001 0.000 0.341 160 Y C 1.194 177.185 175.900 0.152 0.000 1.258 160 Y CA 1.276 59.168 58.100 -0.346 0.000 1.503 160 Y CB 0.303 38.498 38.460 -0.443 0.000 1.325 160 Y HN 0.943 nan 8.280 nan 0.000 0.614 161 G N 0.612 109.668 108.800 0.426 0.000 2.369 161 G HA2 0.240 4.201 3.960 0.001 0.000 0.295 161 G HA3 0.240 4.201 3.960 0.001 0.000 0.295 161 G C -2.457 172.649 174.900 0.344 0.000 1.298 161 G CA -1.236 44.016 45.100 0.254 0.000 0.940 161 G HN 0.579 nan 8.290 nan 0.000 0.536 162 L N 0.390 121.647 121.223 0.058 0.000 2.264 162 L HA 0.803 5.144 4.340 0.001 0.000 0.289 162 L C -1.191 175.692 176.870 0.021 0.000 1.044 162 L CA -0.991 53.921 54.840 0.120 0.000 0.807 162 L CB 0.582 42.649 42.059 0.013 0.000 1.192 162 L HN 0.494 nan 8.230 nan 0.000 0.425 163 Y N 3.761 124.121 120.300 0.100 0.000 2.331 163 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 163 Y C -0.059 175.829 175.900 -0.021 0.000 0.976 163 Y CA -0.502 57.626 58.100 0.046 0.000 1.137 163 Y CB 1.266 39.569 38.460 -0.261 0.000 1.172 163 Y HN 0.572 nan 8.280 nan 0.000 0.478 164 E N 2.046 122.351 120.200 0.174 0.000 2.288 164 E HA 0.717 5.067 4.350 0.001 0.000 0.268 164 E C -1.566 175.008 176.600 -0.044 0.000 0.885 164 E CA -1.216 55.258 56.400 0.123 0.000 0.767 164 E CB 3.368 33.233 29.700 0.274 0.000 1.220 164 E HN 0.310 nan 8.360 nan 0.000 0.427 165 V N 1.139 120.902 119.914 -0.251 0.000 2.851 165 V HA 0.409 4.530 4.120 0.001 0.000 0.307 165 V C -1.429 174.401 176.094 -0.440 0.000 1.129 165 V CA -0.401 61.627 62.300 -0.453 0.000 0.932 165 V CB 2.200 33.562 31.823 -0.768 0.000 1.024 165 V HN 0.653 nan 8.190 nan 0.000 0.426 166 S N 8.304 123.515 115.700 -0.816 0.000 2.420 166 S HA 0.807 5.278 4.470 0.001 0.000 0.313 166 S C -0.481 174.115 174.600 -0.007 0.000 1.079 166 S CA -0.517 57.337 58.200 -0.578 0.000 1.104 166 S CB 0.071 62.617 63.200 -1.091 0.000 0.969 166 S HN 0.942 nan 8.310 nan 0.000 0.471 167 M N 2.981 122.680 119.600 0.164 0.000 2.755 167 M HA 0.630 5.110 4.480 0.001 0.000 0.273 167 M C -1.711 174.355 176.300 -0.390 0.000 1.278 167 M CA -1.074 54.184 55.300 -0.069 0.000 0.819 167 M CB 1.927 34.355 32.600 -0.286 0.000 1.694 167 M HN 0.383 nan 8.290 nan 0.000 0.460 168 K N 1.983 121.939 120.400 -0.738 0.000 2.668 168 K HA 0.553 4.873 4.320 0.001 0.000 0.246 168 K C -2.981 173.250 176.600 -0.613 0.000 0.976 168 K CA -1.331 54.500 56.287 -0.761 0.000 0.902 168 K CB 2.143 33.964 32.500 -1.132 0.000 1.172 168 K HN 0.471 nan 8.250 nan 0.000 0.452 169 P HA 0.108 nan 4.420 nan 0.000 0.274 169 P C -0.713 176.401 177.300 -0.310 0.000 1.246 169 P CA -0.423 62.386 63.100 -0.484 0.000 0.795 169 P CB 1.021 32.320 31.700 -0.669 0.000 1.006 170 A N 1.499 124.195 122.820 -0.208 0.000 2.354 170 A HA 0.314 4.635 4.320 0.001 0.000 0.269 170 A C 0.272 177.762 177.584 -0.156 0.000 1.109 170 A CA -0.353 51.591 52.037 -0.155 0.000 0.800 170 A CB -0.092 18.833 19.000 -0.125 0.000 1.045 170 A HN 0.546 nan 8.150 nan 0.000 0.489 171 K N 1.575 121.899 120.400 -0.127 0.000 2.265 171 K HA 0.506 4.826 4.320 0.001 0.000 0.267 171 K C -1.062 175.477 176.600 -0.101 0.000 0.994 171 K CA -0.286 55.932 56.287 -0.116 0.000 0.860 171 K CB 0.482 32.925 32.500 -0.096 0.000 1.099 171 K HN 0.854 nan 8.250 nan 0.000 0.448 172 N N 1.400 120.034 118.700 -0.111 0.000 3.997 172 N HA -0.022 4.718 4.740 0.001 0.000 0.209 172 N C -1.638 173.810 175.510 -0.103 0.000 1.108 172 N CA -0.404 52.593 53.050 -0.089 0.000 1.020 172 N CB 1.592 40.044 38.487 -0.058 0.000 1.628 172 N HN 0.471 nan 8.380 nan 0.000 0.588 173 T N 1.209 115.711 114.554 -0.087 0.000 2.906 173 T HA 0.392 4.743 4.350 0.001 0.000 0.320 173 T C 1.394 176.053 174.700 -0.068 0.000 1.088 173 T CA 1.980 64.021 62.100 -0.099 0.000 1.120 173 T CB -0.199 68.617 68.868 -0.087 0.000 1.000 173 T HN 1.169 nan 8.240 nan 0.000 0.550 174 G N 2.613 111.330 108.800 -0.140 0.000 2.168 174 G HA2 -0.208 3.752 3.960 0.001 0.000 0.263 174 G HA3 -0.208 3.752 3.960 0.001 0.000 0.263 174 G C 0.217 174.885 174.900 -0.385 0.000 0.977 174 G CA 0.654 45.651 45.100 -0.173 0.000 0.659 174 G HN 1.287 nan 8.290 nan 0.000 0.533 175 I N -3.551 116.735 120.570 -0.473 0.000 3.145 175 I HA 0.919 5.090 4.170 0.001 0.000 0.313 175 I C -0.430 175.230 176.117 -0.762 0.000 1.122 175 I CA -1.725 59.182 61.300 -0.655 0.000 0.987 175 I CB 2.394 40.086 38.000 -0.513 0.000 1.236 175 I HN -0.049 nan 8.210 nan 0.000 0.453 176 V N 1.567 120.897 119.914 -0.974 0.000 2.841 176 V HA 0.547 4.668 4.120 0.001 0.000 0.310 176 V C -0.532 175.281 176.094 -0.469 0.000 1.090 176 V CA -0.344 61.471 62.300 -0.808 0.000 0.930 176 V CB 2.216 33.330 31.823 -1.181 0.000 1.014 176 V HN 0.887 nan 8.190 nan 0.000 0.425 177 S N 2.606 118.228 115.700 -0.130 0.000 2.519 177 S HA 0.824 5.295 4.470 0.001 0.000 0.309 177 S C -0.341 174.458 174.600 0.331 0.000 1.100 177 S CA -0.663 57.605 58.200 0.113 0.000 1.059 177 S CB 1.712 64.954 63.200 0.070 0.000 1.008 177 S HN 1.017 nan 8.310 nan 0.000 0.478 178 S N 1.872 117.871 115.700 0.499 0.000 2.661 178 S HA 0.868 5.339 4.470 0.001 0.000 0.285 178 S C -1.390 173.698 174.600 0.813 0.000 1.138 178 S CA -0.852 57.710 58.200 0.604 0.000 0.855 178 S CB 1.566 65.109 63.200 0.572 0.000 1.136 178 S HN 0.600 nan 8.310 nan 0.000 0.484 179 F N 2.284 122.631 119.950 0.661 0.000 2.557 179 F HA 0.794 5.323 4.527 0.003 0.000 0.316 179 F C -1.653 174.596 175.800 0.749 0.000 1.141 179 F CA -1.136 57.241 58.000 0.628 0.000 0.922 179 F CB 1.378 40.729 39.000 0.586 0.000 1.194 179 F HN 0.839 nan 8.300 nan 0.000 0.443 180 F N 1.496 121.302 119.950 -0.241 0.000 2.773 180 F HA 0.746 5.273 4.527 0.000 0.000 0.314 180 F C -1.348 174.378 175.800 -0.124 0.000 1.160 180 F CA -0.980 56.998 58.000 -0.036 0.000 0.920 180 F CB 0.870 39.976 39.000 0.178 0.000 1.323 180 F HN 0.447 nan 8.300 nan 0.000 0.457 181 T N -0.522 114.080 114.554 0.080 0.000 2.888 181 T HA 0.724 5.074 4.350 0.001 0.000 0.284 181 T C -1.656 173.175 174.700 0.218 0.000 1.017 181 T CA -0.657 61.421 62.100 -0.038 0.000 1.022 181 T CB 2.001 70.746 68.868 -0.205 0.000 1.013 181 T HN 1.074 nan 8.240 nan 0.000 0.465 182 Y N 0.219 120.533 120.300 0.023 0.000 2.552 182 Y HA 0.591 5.142 4.550 0.001 0.000 0.337 182 Y C -1.009 174.901 175.900 0.017 0.000 1.094 182 Y CA -0.482 57.713 58.100 0.158 0.000 1.028 182 Y CB 2.319 40.976 38.460 0.329 0.000 1.321 182 Y HN 1.056 nan 8.280 nan 0.000 0.456 183 T N 3.126 117.227 114.554 -0.755 0.000 2.932 183 T HA 0.792 5.143 4.350 0.001 0.000 0.318 183 T C -0.957 173.347 174.700 -0.661 0.000 1.265 183 T CA 0.156 61.911 62.100 -0.575 0.000 1.036 183 T CB 1.289 70.022 68.868 -0.226 0.000 1.209 183 T HN 1.388 nan 8.240 nan 0.000 0.484 184 G N 2.885 111.572 108.800 -0.187 0.000 2.489 184 G HA2 0.536 4.497 3.960 0.001 0.000 0.305 184 G HA3 0.536 4.497 3.960 0.001 0.000 0.305 184 G C -2.451 172.501 174.900 0.087 0.000 1.311 184 G CA -0.662 44.409 45.100 -0.049 0.000 0.813 184 G HN 0.429 nan 8.290 nan 0.000 0.480 185 P HA -0.095 nan 4.420 nan 0.000 0.216 185 P C 1.944 179.224 177.300 -0.032 0.000 1.150 185 P CA 2.294 65.399 63.100 0.010 0.000 0.843 185 P CB 0.005 31.699 31.700 -0.010 0.000 0.787 186 A N -0.670 122.099 122.820 -0.085 0.000 2.067 186 A HA -0.174 4.147 4.320 0.001 0.000 0.219 186 A C 1.684 179.039 177.584 -0.382 0.000 1.158 186 A CA 1.147 53.032 52.037 -0.253 0.000 0.661 186 A CB -1.300 17.483 19.000 -0.362 0.000 0.801 186 A HN 0.325 nan 8.150 nan 0.000 0.452 187 H N -1.593 117.483 119.070 0.009 0.000 2.549 187 H HA 0.297 4.853 4.556 0.001 0.000 0.279 187 H C 1.410 176.730 175.328 -0.013 0.000 1.018 187 H CA 0.451 56.498 56.048 -0.002 0.000 1.175 187 H CB 0.195 29.959 29.762 0.004 0.000 1.485 187 H HN 0.601 nan 8.280 nan 0.000 0.543 188 G N 2.153 110.984 108.800 0.051 0.000 2.137 188 G HA2 -0.294 3.667 3.960 0.001 0.000 0.237 188 G HA3 -0.294 3.667 3.960 0.001 0.000 0.237 188 G C 0.543 175.467 174.900 0.040 0.000 1.002 188 G CA 0.695 45.813 45.100 0.031 0.000 0.702 188 G HN 0.652 nan 8.290 nan 0.000 0.515 189 T N -3.177 111.410 114.554 0.054 0.000 2.742 189 T HA 0.711 5.061 4.350 0.001 0.000 0.282 189 T C 0.246 174.981 174.700 0.058 0.000 1.025 189 T CA 0.223 62.351 62.100 0.047 0.000 1.020 189 T CB 1.631 70.522 68.868 0.038 0.000 1.317 189 T HN 0.954 nan 8.240 nan 0.000 0.538 190 Q N -0.065 119.773 119.800 0.063 0.000 2.396 190 Q HA 0.260 4.601 4.340 0.001 0.000 0.221 190 Q C -0.994 175.088 176.000 0.137 0.000 1.025 190 Q CA -0.935 54.925 55.803 0.096 0.000 0.946 190 Q CB 0.489 29.276 28.738 0.083 0.000 1.224 190 Q HN 0.726 nan 8.270 nan 0.000 0.539 191 W N 2.692 123.963 121.300 -0.048 0.000 2.416 191 W HA 0.304 4.965 4.660 0.000 0.000 0.318 191 W C -1.603 174.889 176.519 -0.045 0.000 1.150 191 W CA -0.778 56.506 57.345 -0.101 0.000 1.392 191 W CB 0.221 29.642 29.460 -0.064 0.000 1.311 191 W HN 0.599 nan 8.180 nan 0.000 0.436 192 D N 4.546 124.982 120.400 0.060 0.000 2.492 192 D HA 0.253 4.893 4.640 0.001 0.000 0.248 192 D C -0.988 175.309 176.300 -0.004 0.000 1.101 192 D CA -0.243 53.738 54.000 -0.031 0.000 0.840 192 D CB 1.734 42.532 40.800 -0.003 0.000 1.209 192 D HN 0.499 nan 8.370 nan 0.000 0.524 193 E N 2.016 122.233 120.200 0.027 0.000 2.366 193 E HA 0.591 4.941 4.350 0.001 0.000 0.278 193 E C -1.456 175.161 176.600 0.027 0.000 0.923 193 E CA -0.669 55.834 56.400 0.171 0.000 0.761 193 E CB 1.753 31.820 29.700 0.612 0.000 1.231 193 E HN 0.299 nan 8.360 nan 0.000 0.443 194 I N 3.007 123.522 120.570 -0.091 0.000 2.466 194 I HA 0.371 4.541 4.170 0.001 0.000 0.289 194 I C -0.970 175.150 176.117 0.005 0.000 1.026 194 I CA -0.679 60.474 61.300 -0.246 0.000 1.078 194 I CB 1.802 39.208 38.000 -0.990 0.000 1.249 194 I HN 0.392 nan 8.210 nan 0.000 0.429 195 D N 6.909 127.442 120.400 0.221 0.000 2.433 195 D HA 0.596 5.237 4.640 0.001 0.000 0.236 195 D C -0.629 176.003 176.300 0.553 0.000 1.026 195 D CA -0.287 53.945 54.000 0.388 0.000 0.884 195 D CB 3.140 44.110 40.800 0.282 0.000 1.384 195 D HN 0.249 nan 8.370 nan 0.000 0.477 196 I N 1.283 122.217 120.570 0.606 0.000 2.411 196 I HA 0.200 4.370 4.170 0.001 0.000 0.284 196 I C -0.454 175.787 176.117 0.206 0.000 1.012 196 I CA -0.360 61.244 61.300 0.508 0.000 1.119 196 I CB 1.457 39.871 38.000 0.691 0.000 1.261 196 I HN 0.073 nan 8.210 nan 0.000 0.448 197 E N 5.766 125.918 120.200 -0.081 0.000 2.246 197 E HA 0.455 4.805 4.350 0.001 0.000 0.266 197 E C -1.484 174.871 176.600 -0.408 0.000 0.880 197 E CA -0.647 55.694 56.400 -0.098 0.000 0.762 197 E CB 2.368 32.106 29.700 0.063 0.000 1.180 197 E HN 0.273 nan 8.360 nan 0.000 0.416 198 F N 3.058 122.950 119.950 -0.096 0.000 2.385 198 F HA 0.299 4.828 4.527 0.003 0.000 0.360 198 F C 0.005 175.651 175.800 -0.256 0.000 1.122 198 F CA -0.723 57.162 58.000 -0.192 0.000 1.090 198 F CB 0.654 39.536 39.000 -0.198 0.000 1.150 198 F HN 0.195 nan 8.300 nan 0.000 0.472 199 L N 3.722 124.848 121.223 -0.161 0.000 2.313 199 L HA 0.285 4.625 4.340 0.001 0.000 0.282 199 L C 1.514 178.246 176.870 -0.231 0.000 1.092 199 L CA -0.307 54.344 54.840 -0.315 0.000 0.831 199 L CB 0.825 42.652 42.059 -0.387 0.000 1.159 199 L HN 0.897 nan 8.230 nan 0.000 0.442 200 G N 3.249 111.887 108.800 -0.269 0.000 2.479 200 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 200 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 200 G C 1.460 176.255 174.900 -0.175 0.000 1.115 200 G CA 0.778 45.754 45.100 -0.206 0.000 0.757 200 G HN 0.852 nan 8.290 nan 0.000 0.560 201 K N -0.727 119.555 120.400 -0.198 0.000 2.362 201 K HA 0.011 4.332 4.320 0.001 0.000 0.200 201 K C 0.140 176.665 176.600 -0.125 0.000 1.046 201 K CA 1.151 57.345 56.287 -0.154 0.000 0.952 201 K CB 0.338 32.739 32.500 -0.164 0.000 0.753 201 K HN 0.168 nan 8.250 nan 0.000 0.466 202 D N 0.574 120.899 120.400 -0.126 0.000 2.318 202 D HA 0.017 4.658 4.640 0.001 0.000 0.233 202 D C -0.433 175.813 176.300 -0.091 0.000 1.348 202 D CA -0.428 53.512 54.000 -0.101 0.000 0.983 202 D CB 1.299 42.039 40.800 -0.101 0.000 1.416 202 D HN 0.157 nan 8.370 nan 0.000 0.558 203 T N -0.677 113.831 114.554 -0.076 0.000 3.188 203 T HA 0.042 4.392 4.350 0.001 0.000 0.250 203 T C 1.371 176.037 174.700 -0.057 0.000 1.077 203 T CA 0.576 62.643 62.100 -0.056 0.000 0.967 203 T CB -0.245 68.569 68.868 -0.089 0.000 1.006 203 T HN 0.315 nan 8.240 nan 0.000 0.552 204 T N -1.427 113.078 114.554 -0.082 0.000 3.107 204 T HA 0.315 4.666 4.350 0.001 0.000 0.249 204 T C 0.449 175.044 174.700 -0.176 0.000 1.096 204 T CA -0.402 61.623 62.100 -0.126 0.000 1.012 204 T CB -0.054 68.756 68.868 -0.098 0.000 0.977 204 T HN 0.332 nan 8.240 nan 0.000 0.527 205 K N 0.068 120.381 120.400 -0.143 0.000 2.400 205 K HA 0.769 5.090 4.320 0.001 0.000 0.246 205 K C -1.695 174.782 176.600 -0.205 0.000 0.995 205 K CA -1.024 55.148 56.287 -0.191 0.000 0.840 205 K CB 2.901 35.291 32.500 -0.183 0.000 1.293 205 K HN 0.005 nan 8.250 nan 0.000 0.445 206 V N 0.786 120.474 119.914 -0.376 0.000 2.925 206 V HA 0.301 4.422 4.120 0.001 0.000 0.311 206 V C -1.613 174.038 176.094 -0.738 0.000 1.104 206 V CA -0.541 61.383 62.300 -0.626 0.000 0.954 206 V CB 2.133 33.507 31.823 -0.747 0.000 1.022 206 V HN 0.796 nan 8.190 nan 0.000 0.427 207 Q N 3.815 123.214 119.800 -0.669 0.000 2.331 207 Q HA 0.560 4.900 4.340 0.001 0.000 0.267 207 Q C -2.050 173.672 176.000 -0.462 0.000 1.006 207 Q CA -0.548 54.959 55.803 -0.493 0.000 0.818 207 Q CB 1.640 30.272 28.738 -0.176 0.000 1.276 207 Q HN 0.644 nan 8.270 nan 0.000 0.450 208 F N 2.395 122.109 119.950 -0.393 0.000 2.458 208 F HA 0.606 5.133 4.527 0.000 0.000 0.330 208 F C 0.406 175.976 175.800 -0.382 0.000 1.082 208 F CA -0.885 56.774 58.000 -0.568 0.000 0.995 208 F CB 1.690 39.904 39.000 -1.309 0.000 1.170 208 F HN 0.579 nan 8.300 nan 0.000 0.478 209 N N 0.807 119.532 118.700 0.042 0.000 3.046 209 N HA 0.534 5.274 4.740 0.001 0.000 0.243 209 N C -1.999 173.655 175.510 0.240 0.000 1.452 209 N CA -0.688 52.376 53.050 0.023 0.000 0.882 209 N CB 1.897 40.327 38.487 -0.094 0.000 1.425 209 N HN 0.503 nan 8.380 nan 0.000 0.517 210 Y N -1.603 118.602 120.300 -0.159 0.000 2.641 210 Y HA 0.665 5.215 4.550 0.001 0.000 0.333 210 Y C -2.122 173.510 175.900 -0.445 0.000 1.174 210 Y CA -1.028 56.956 58.100 -0.193 0.000 1.057 210 Y CB 0.586 39.004 38.460 -0.070 0.000 1.322 210 Y HN 0.405 nan 8.280 nan 0.000 0.457 211 Y N 0.195 120.449 120.300 -0.077 0.000 2.477 211 Y HA 0.736 5.286 4.550 0.001 0.000 0.347 211 Y C -0.588 175.191 175.900 -0.202 0.000 0.981 211 Y CA -1.081 56.810 58.100 -0.350 0.000 1.033 211 Y CB 2.902 40.780 38.460 -0.969 0.000 1.245 211 Y HN 0.730 nan 8.280 nan 0.000 0.455 212 T N 3.103 117.659 114.554 0.004 0.000 2.906 212 T HA 0.211 4.562 4.350 0.001 0.000 0.302 212 T C -0.557 174.142 174.700 -0.001 0.000 1.002 212 T CA -0.920 61.204 62.100 0.040 0.000 0.988 212 T CB 0.384 69.329 68.868 0.129 0.000 0.972 212 T HN 0.660 nan 8.240 nan 0.000 0.447 213 N N 2.099 120.797 118.700 -0.003 0.000 2.696 213 N HA -0.131 4.609 4.740 0.001 0.000 0.256 213 N C 0.516 176.025 175.510 -0.002 0.000 1.031 213 N CA 0.946 54.014 53.050 0.029 0.000 0.730 213 N CB -0.797 37.719 38.487 0.047 0.000 0.894 213 N HN 0.945 nan 8.380 nan 0.000 0.544 214 G N 0.000 108.733 108.800 -0.112 0.000 5.446 214 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 214 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 214 G CA 0.000 44.977 45.100 -0.205 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925