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 3nx2_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKHDLSGFVG KHLVYTYDNG WNYEIYVKND NTIDYRIHSG LVGNRWVKDQ DATA SEQUENCE EAYIVRVGES IYKISWTEPT GTDVSLIVNL GDSLFHGTIF FPRWVMNNPE DATA SEQUENCE PTVCFQNDHI PLMNSYREAG PAYPTEVIDE FATITFVRDC GANNESVIAC DATA SEQUENCE AASELPKNFP DN 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.309 176.300 0.015 0.000 2.045 5 D CA 0.000 54.025 54.000 0.042 0.000 0.868 5 D CB 0.000 40.846 40.800 0.076 0.000 0.688 6 K N 2.284 122.648 120.400 -0.060 0.000 2.362 6 K HA -0.082 4.502 4.320 0.440 0.000 0.200 6 K C 0.532 176.988 176.600 -0.240 0.000 1.046 6 K CA 0.864 57.042 56.287 -0.182 0.000 0.952 6 K CB -0.030 32.309 32.500 -0.269 0.000 0.753 6 K HN 0.403 nan 8.250 nan 0.000 0.466 7 H N 0.299 119.398 119.070 0.049 0.000 2.563 7 H HA 0.056 4.876 4.556 0.440 0.000 0.264 7 H C -0.207 175.170 175.328 0.081 0.000 0.957 7 H CA 0.184 56.270 56.048 0.063 0.000 1.173 7 H CB 0.157 29.948 29.762 0.048 0.000 1.420 7 H HN 0.285 nan 8.280 nan 0.000 0.551 8 D N 1.078 121.580 120.400 0.172 0.000 2.336 8 D HA 0.056 4.960 4.640 0.440 0.000 0.249 8 D C 0.607 177.018 176.300 0.186 0.000 1.213 8 D CA -0.142 53.948 54.000 0.151 0.000 0.870 8 D CB 0.585 41.458 40.800 0.121 0.000 1.076 8 D HN 0.141 nan 8.370 nan 0.000 0.483 9 L N 2.789 124.114 121.223 0.170 0.000 2.769 9 L HA 0.108 4.712 4.340 0.440 0.000 0.240 9 L C 2.064 178.996 176.870 0.103 0.000 1.163 9 L CA -0.260 54.687 54.840 0.177 0.000 0.962 9 L CB 0.044 42.201 42.059 0.163 0.000 1.258 9 L HN 0.256 nan 8.230 nan 0.000 0.513 10 S N 1.205 116.966 115.700 0.100 0.000 2.389 10 S HA -0.241 4.493 4.470 0.440 0.000 0.231 10 S C 1.965 176.603 174.600 0.062 0.000 1.052 10 S CA 1.969 60.212 58.200 0.072 0.000 1.053 10 S CB -0.375 62.873 63.200 0.079 0.000 0.886 10 S HN 0.677 nan 8.310 nan 0.000 0.456 11 G N -1.562 107.299 108.800 0.100 0.000 2.848 11 G HA2 0.109 4.333 3.960 0.440 0.000 0.208 11 G HA3 0.109 4.333 3.960 0.440 0.000 0.208 11 G C 0.859 175.773 174.900 0.024 0.000 1.152 11 G CA 0.126 45.292 45.100 0.109 0.000 0.789 11 G HN 0.481 nan 8.290 nan 0.000 0.531 12 F N 0.074 119.811 119.950 -0.354 0.000 2.495 12 F HA 0.359 5.150 4.527 0.439 0.000 0.272 12 F C 1.051 176.698 175.800 -0.255 0.000 0.919 12 F CA -0.931 56.752 58.000 -0.529 0.000 1.178 12 F CB 0.178 38.464 39.000 -1.190 0.000 1.030 12 F HN -0.168 nan 8.300 nan 0.000 0.777 13 V N 2.138 121.920 119.914 -0.219 0.000 2.681 13 V HA 0.260 4.644 4.120 0.440 0.000 0.306 13 V C 1.280 177.273 176.094 -0.168 0.000 1.077 13 V CA 1.602 63.763 62.300 -0.232 0.000 1.224 13 V CB -0.178 31.585 31.823 -0.099 0.000 0.879 13 V HN 0.779 nan 8.190 nan 0.000 0.494 14 G N 3.734 112.424 108.800 -0.182 0.000 2.195 14 G HA2 -0.199 4.025 3.960 0.440 0.000 0.246 14 G HA3 -0.199 4.025 3.960 0.440 0.000 0.246 14 G C 0.268 175.242 174.900 0.123 0.000 0.984 14 G CA -0.135 44.993 45.100 0.047 0.000 0.633 14 G HN 0.545 nan 8.290 nan 0.000 0.525 15 K N 1.157 121.508 120.400 -0.081 0.000 2.368 15 K HA 0.265 4.849 4.320 0.440 0.000 0.282 15 K C -0.185 176.554 176.600 0.231 0.000 1.035 15 K CA -0.183 56.103 56.287 -0.002 0.000 0.973 15 K CB 0.612 33.003 32.500 -0.182 0.000 0.957 15 K HN 0.629 nan 8.250 nan 0.000 0.474 16 H N 4.119 123.288 119.070 0.166 0.000 2.638 16 H HA 0.327 5.147 4.556 0.439 0.000 0.317 16 H C -1.151 174.308 175.328 0.218 0.000 1.006 16 H CA -0.733 55.463 56.048 0.246 0.000 1.222 16 H CB 0.534 30.420 29.762 0.206 0.000 1.419 16 H HN 0.300 nan 8.280 nan 0.000 0.489 17 L N 5.988 127.329 121.223 0.197 0.000 2.313 17 L HA 0.327 4.931 4.340 0.440 0.000 0.283 17 L C -0.454 176.558 176.870 0.237 0.000 1.013 17 L CA -0.971 53.987 54.840 0.197 0.000 0.816 17 L CB 1.956 44.218 42.059 0.339 0.000 1.236 17 L HN 0.352 nan 8.230 nan 0.000 0.419 18 V N 3.512 123.546 119.914 0.200 0.000 2.394 18 V HA 0.405 4.789 4.120 0.440 0.000 0.282 18 V C -0.631 175.605 176.094 0.236 0.000 1.031 18 V CA -0.578 61.847 62.300 0.207 0.000 0.881 18 V CB 0.791 32.710 31.823 0.159 0.000 0.982 18 V HN 0.593 nan 8.190 nan 0.000 0.451 19 Y N 1.691 122.032 120.300 0.069 0.000 2.570 19 Y HA 0.900 5.713 4.550 0.438 0.000 0.345 19 Y C -0.281 175.602 175.900 -0.028 0.000 1.014 19 Y CA -1.361 56.703 58.100 -0.061 0.000 1.063 19 Y CB 1.930 40.211 38.460 -0.300 0.000 1.272 19 Y HN 0.400 nan 8.280 nan 0.000 0.477 20 T N 2.499 117.061 114.554 0.013 0.000 3.050 20 T HA 0.334 4.948 4.350 0.440 0.000 0.310 20 T C -1.080 173.630 174.700 0.017 0.000 0.978 20 T CA -0.688 61.454 62.100 0.070 0.000 1.013 20 T CB -0.007 68.914 68.868 0.089 0.000 1.000 20 T HN 0.555 nan 8.240 nan 0.000 0.447 21 Y N 1.298 121.659 120.300 0.102 0.000 2.258 21 Y HA 0.110 4.925 4.550 0.441 0.000 0.345 21 Y C 1.826 177.725 175.900 -0.002 0.000 1.303 21 Y CA -0.259 57.867 58.100 0.045 0.000 1.537 21 Y CB 0.447 38.906 38.460 -0.003 0.000 1.383 21 Y HN 0.558 nan 8.280 nan 0.000 0.606 22 D N 0.204 120.693 120.400 0.147 0.000 2.219 22 D HA -0.148 4.756 4.640 0.440 0.000 0.205 22 D C 1.328 177.616 176.300 -0.020 0.000 0.970 22 D CA 1.114 55.143 54.000 0.050 0.000 0.851 22 D CB -0.313 40.515 40.800 0.046 0.000 0.943 22 D HN 0.573 nan 8.370 nan 0.000 0.488 23 N N -0.047 118.587 118.700 -0.109 0.000 2.515 23 N HA 0.000 5.004 4.740 0.440 0.000 0.191 23 N C 1.342 176.732 175.510 -0.199 0.000 1.182 23 N CA 1.005 53.903 53.050 -0.253 0.000 0.879 23 N CB -0.061 38.080 38.487 -0.576 0.000 0.984 23 N HN 0.123 nan 8.380 nan 0.000 0.453 24 G N -1.480 107.300 108.800 -0.033 0.000 2.184 24 G HA2 -0.247 3.977 3.960 0.440 0.000 0.264 24 G HA3 -0.247 3.977 3.960 0.440 0.000 0.264 24 G C -0.483 174.564 174.900 0.246 0.000 0.975 24 G CA 0.114 45.266 45.100 0.087 0.000 0.642 24 G HN 0.285 nan 8.290 nan 0.000 0.536 25 W N 1.480 122.890 121.300 0.184 0.000 2.216 25 W HA 0.541 5.462 4.660 0.436 0.000 0.326 25 W C 0.307 176.955 176.519 0.215 0.000 1.319 25 W CA -1.268 56.181 57.345 0.173 0.000 1.213 25 W CB 0.029 29.610 29.460 0.201 0.000 1.171 25 W HN 0.015 nan 8.180 nan 0.000 0.557 26 N N 2.324 121.154 118.700 0.217 0.000 2.456 26 N HA 0.303 5.307 4.740 0.440 0.000 0.288 26 N C -1.170 174.194 175.510 -0.243 0.000 1.059 26 N CA -0.359 52.680 53.050 -0.019 0.000 0.946 26 N CB 1.350 39.740 38.487 -0.161 0.000 1.150 26 N HN 0.207 nan 8.380 nan 0.000 0.479 27 Y N 0.083 120.138 120.300 -0.409 0.000 2.545 27 Y HA 0.357 5.170 4.550 0.439 0.000 0.348 27 Y C 0.081 175.754 175.900 -0.378 0.000 1.002 27 Y CA -0.758 57.069 58.100 -0.455 0.000 1.039 27 Y CB 1.849 39.729 38.460 -0.966 0.000 1.271 27 Y HN 0.337 nan 8.280 nan 0.000 0.467 28 E N 2.405 122.719 120.200 0.190 0.000 2.248 28 E HA 0.566 5.180 4.350 0.440 0.000 0.267 28 E C -1.446 175.485 176.600 0.553 0.000 0.877 28 E CA -0.774 55.858 56.400 0.387 0.000 0.759 28 E CB 2.256 32.236 29.700 0.468 0.000 1.182 28 E HN 0.273 nan 8.360 nan 0.000 0.418 29 I N 2.847 123.776 120.570 0.599 0.000 2.465 29 I HA 0.227 4.661 4.170 0.440 0.000 0.291 29 I C -1.025 175.391 176.117 0.498 0.000 1.014 29 I CA -0.915 60.705 61.300 0.534 0.000 1.093 29 I CB 1.044 39.345 38.000 0.502 0.000 1.267 29 I HN 0.557 nan 8.210 nan 0.000 0.431 30 Y N 6.856 127.311 120.300 0.257 0.000 2.334 30 Y HA 0.513 5.328 4.550 0.440 0.000 0.336 30 Y C -0.593 175.309 175.900 0.004 0.000 0.960 30 Y CA -1.118 57.065 58.100 0.138 0.000 1.164 30 Y CB 1.443 39.946 38.460 0.072 0.000 1.155 30 Y HN 0.236 nan 8.280 nan 0.000 0.478 31 V N 8.666 128.227 119.914 -0.589 0.000 2.352 31 V HA 0.094 4.478 4.120 0.440 0.000 0.253 31 V C 1.287 176.783 176.094 -0.996 0.000 1.083 31 V CA -0.110 61.764 62.300 -0.711 0.000 0.993 31 V CB 0.426 31.744 31.823 -0.841 0.000 1.111 31 V HN 0.917 nan 8.190 nan 0.000 0.490 32 K N 3.998 123.820 120.400 -0.963 0.000 2.057 32 K HA -0.085 4.499 4.320 0.440 0.000 0.206 32 K C 0.825 177.226 176.600 -0.331 0.000 1.050 32 K CA 1.692 57.515 56.287 -0.775 0.000 0.935 32 K CB 0.295 32.584 32.500 -0.351 0.000 0.715 32 K HN 0.940 nan 8.250 nan 0.000 0.439 33 N N -1.645 116.902 118.700 -0.254 0.000 3.449 33 N HA -0.046 4.958 4.740 0.440 0.000 0.312 33 N C -0.384 175.058 175.510 -0.114 0.000 1.582 33 N CA -0.192 52.773 53.050 -0.142 0.000 0.850 33 N CB 0.026 38.464 38.487 -0.082 0.000 1.822 33 N HN -0.108 nan 8.380 nan 0.000 0.577 34 D N -1.539 118.828 120.400 -0.055 0.000 2.348 34 D HA -0.075 4.829 4.640 0.440 0.000 0.216 34 D C -0.208 176.085 176.300 -0.012 0.000 0.970 34 D CA 0.990 54.983 54.000 -0.011 0.000 0.889 34 D CB -0.693 40.120 40.800 0.022 0.000 0.912 34 D HN 0.679 nan 8.370 nan 0.000 0.524 35 N N -1.185 117.482 118.700 -0.055 0.000 2.466 35 N HA 0.126 5.130 4.740 0.440 0.000 0.272 35 N C -1.119 174.322 175.510 -0.116 0.000 1.455 35 N CA -0.553 52.447 53.050 -0.084 0.000 0.875 35 N CB 0.593 39.015 38.487 -0.107 0.000 1.372 35 N HN -0.160 nan 8.380 nan 0.000 0.492 36 T N 0.841 115.319 114.554 -0.127 0.000 2.993 36 T HA 0.617 5.231 4.350 0.440 0.000 0.312 36 T C -0.630 173.949 174.700 -0.202 0.000 1.115 36 T CA -0.742 61.266 62.100 -0.154 0.000 1.027 36 T CB 1.593 70.386 68.868 -0.125 0.000 1.116 36 T HN 0.348 nan 8.240 nan 0.000 0.464 37 I N -1.003 119.436 120.570 -0.219 0.000 2.934 37 I HA 0.883 5.317 4.170 0.440 0.000 0.306 37 I C -1.590 174.460 176.117 -0.112 0.000 1.110 37 I CA -0.950 60.226 61.300 -0.207 0.000 1.019 37 I CB 2.374 40.255 38.000 -0.199 0.000 1.227 37 I HN 0.272 nan 8.210 nan 0.000 0.434 38 D N 2.919 123.330 120.400 0.018 0.000 2.252 38 D HA 0.577 5.481 4.640 0.440 0.000 0.245 38 D C -1.312 175.158 176.300 0.284 0.000 1.009 38 D CA 0.248 54.331 54.000 0.139 0.000 0.870 38 D CB 1.794 42.764 40.800 0.283 0.000 1.251 38 D HN 0.636 nan 8.370 nan 0.000 0.460 39 Y N -1.195 119.240 120.300 0.225 0.000 2.615 39 Y HA 0.732 5.546 4.550 0.439 0.000 0.341 39 Y C -1.219 174.892 175.900 0.350 0.000 1.089 39 Y CA -1.402 56.881 58.100 0.306 0.000 1.049 39 Y CB 1.610 40.272 38.460 0.337 0.000 1.296 39 Y HN 0.300 nan 8.280 nan 0.000 0.470 40 R N 2.708 123.573 120.500 0.607 0.000 2.508 40 R HA 0.646 5.250 4.340 0.440 0.000 0.283 40 R C -2.337 174.151 176.300 0.313 0.000 1.120 40 R CA -0.514 55.815 56.100 0.381 0.000 0.958 40 R CB 1.365 31.757 30.300 0.153 0.000 1.215 40 R HN 0.902 nan 8.270 nan 0.000 0.427 41 I N 4.414 125.108 120.570 0.206 0.000 2.359 41 I HA 0.261 4.695 4.170 0.440 0.000 0.294 41 I C 1.056 177.040 176.117 -0.223 0.000 0.987 41 I CA -0.707 60.561 61.300 -0.052 0.000 1.225 41 I CB 1.796 39.812 38.000 0.027 0.000 1.366 41 I HN 0.717 nan 8.210 nan 0.000 0.466 42 H N 2.817 121.595 119.070 -0.487 0.000 2.388 42 H HA 0.229 5.048 4.556 0.439 0.000 0.304 42 H C 0.254 175.315 175.328 -0.446 0.000 1.049 42 H CA 0.366 56.161 56.048 -0.422 0.000 1.371 42 H CB 0.805 30.325 29.762 -0.404 0.000 1.436 42 H HN 0.518 nan 8.280 nan 0.000 0.544 43 S N -1.431 113.969 115.700 -0.500 0.000 2.667 43 S HA 0.554 5.288 4.470 0.440 0.000 0.292 43 S C 0.062 173.977 174.600 -1.142 0.000 1.126 43 S CA -0.170 57.533 58.200 -0.828 0.000 0.881 43 S CB 2.870 65.386 63.200 -1.140 0.000 1.132 43 S HN 0.788 nan 8.310 nan 0.000 0.492 44 G N 0.089 108.082 108.800 -1.346 0.000 2.587 44 G HA2 -0.155 4.069 3.960 0.440 0.000 0.212 44 G HA3 -0.155 4.069 3.960 0.440 0.000 0.212 44 G C 0.151 174.790 174.900 -0.435 0.000 1.327 44 G CA -0.216 44.177 45.100 -1.178 0.000 0.898 44 G HN 0.649 nan 8.290 nan 0.000 0.551 45 L N 0.205 121.298 121.223 -0.216 0.000 2.275 45 L HA 0.092 4.696 4.340 0.440 0.000 0.215 45 L C 2.433 179.229 176.870 -0.123 0.000 1.119 45 L CA 1.719 56.481 54.840 -0.130 0.000 0.790 45 L CB -0.223 41.782 42.059 -0.090 0.000 0.919 45 L HN 0.939 nan 8.230 nan 0.000 0.443 46 V N -3.795 116.055 119.914 -0.107 0.000 3.006 46 V HA 0.439 4.823 4.120 0.440 0.000 0.357 46 V C 0.873 176.932 176.094 -0.058 0.000 1.377 46 V CA -0.428 61.849 62.300 -0.038 0.000 1.198 46 V CB -0.551 31.307 31.823 0.058 0.000 1.216 46 V HN 0.099 nan 8.190 nan 0.000 0.520 47 G N 0.864 109.558 108.800 -0.177 0.000 2.353 47 G HA2 0.242 4.466 3.960 0.440 0.000 0.239 47 G HA3 0.242 4.466 3.960 0.440 0.000 0.239 47 G C 0.580 175.402 174.900 -0.130 0.000 1.295 47 G CA 0.880 45.844 45.100 -0.227 0.000 0.884 47 G HN 0.686 nan 8.290 nan 0.000 0.537 48 N N -0.893 117.726 118.700 -0.135 0.000 2.980 48 N HA -0.204 4.800 4.740 0.440 0.000 0.219 48 N C 1.027 176.606 175.510 0.115 0.000 0.883 48 N CA 0.924 53.928 53.050 -0.077 0.000 1.018 48 N CB -0.456 37.987 38.487 -0.073 0.000 1.041 48 N HN 0.784 nan 8.380 nan 0.000 0.592 49 R N 1.373 121.960 120.500 0.144 0.000 2.522 49 R HA 0.059 4.663 4.340 0.440 0.000 0.284 49 R C -0.277 176.259 176.300 0.393 0.000 1.032 49 R CA 0.464 56.720 56.100 0.260 0.000 1.049 49 R CB 0.218 30.663 30.300 0.242 0.000 0.956 49 R HN 0.301 nan 8.270 nan 0.000 0.422 50 W N 2.430 123.774 121.300 0.073 0.000 3.075 50 W HA 0.605 5.529 4.660 0.440 0.000 0.334 50 W C -2.185 174.321 176.519 -0.022 0.000 1.243 50 W CA -1.047 56.299 57.345 0.001 0.000 1.170 50 W CB 0.450 29.901 29.460 -0.015 0.000 1.452 50 W HN 0.257 nan 8.180 nan 0.000 0.572 51 V N 1.732 121.537 119.914 -0.180 0.000 2.891 51 V HA 0.393 4.777 4.120 0.440 0.000 0.304 51 V C -0.509 175.498 176.094 -0.144 0.000 1.171 51 V CA -1.036 61.050 62.300 -0.357 0.000 0.943 51 V CB 2.054 33.445 31.823 -0.720 0.000 1.037 51 V HN 0.534 nan 8.190 nan 0.000 0.427 52 K N 1.962 122.325 120.400 -0.061 0.000 2.259 52 K HA 0.572 5.156 4.320 0.440 0.000 0.249 52 K C -0.754 175.810 176.600 -0.059 0.000 0.942 52 K CA -0.750 55.553 56.287 0.027 0.000 0.816 52 K CB 1.385 33.980 32.500 0.158 0.000 1.155 52 K HN 0.778 nan 8.250 nan 0.000 0.428 53 D N 1.674 122.049 120.400 -0.042 0.000 2.746 53 D HA -0.160 4.744 4.640 0.440 0.000 0.236 53 D C -0.506 175.728 176.300 -0.110 0.000 1.129 53 D CA 0.902 54.861 54.000 -0.068 0.000 0.691 53 D CB -0.709 40.060 40.800 -0.051 0.000 1.077 53 D HN 0.442 nan 8.370 nan 0.000 0.432 54 Q N 1.159 120.862 119.800 -0.162 0.000 2.307 54 Q HA 0.244 4.848 4.340 0.440 0.000 0.259 54 Q C -0.222 175.654 176.000 -0.207 0.000 0.998 54 Q CA -0.106 55.569 55.803 -0.214 0.000 0.923 54 Q CB 0.737 29.237 28.738 -0.397 0.000 1.196 54 Q HN 0.252 nan 8.270 nan 0.000 0.416 55 E N 2.434 122.560 120.200 -0.123 0.000 2.415 55 E HA 0.386 5.000 4.350 0.440 0.000 0.263 55 E C -1.250 175.291 176.600 -0.099 0.000 0.995 55 E CA 0.141 56.471 56.400 -0.117 0.000 0.915 55 E CB 0.416 30.068 29.700 -0.081 0.000 0.951 55 E HN 0.702 nan 8.360 nan 0.000 0.449 56 A N 4.249 126.982 122.820 -0.144 0.000 2.594 56 A HA 0.497 5.081 4.320 0.440 0.000 0.291 56 A C -1.924 175.560 177.584 -0.167 0.000 1.105 56 A CA -0.687 51.355 52.037 0.008 0.000 0.694 56 A CB 0.878 19.920 19.000 0.071 0.000 1.291 56 A HN 0.625 nan 8.150 nan 0.000 0.410 57 Y N 0.453 120.877 120.300 0.207 0.000 2.385 57 Y HA 0.583 5.397 4.550 0.440 0.000 0.341 57 Y C -0.111 175.896 175.900 0.179 0.000 0.965 57 Y CA -0.140 58.055 58.100 0.159 0.000 1.180 57 Y CB 1.154 39.695 38.460 0.135 0.000 1.139 57 Y HN 0.392 nan 8.280 nan 0.000 0.502 58 I N 5.594 126.311 120.570 0.245 0.000 2.382 58 I HA 0.460 4.894 4.170 0.440 0.000 0.286 58 I C -0.551 175.701 176.117 0.225 0.000 1.002 58 I CA -0.978 60.476 61.300 0.256 0.000 1.135 58 I CB 1.021 39.169 38.000 0.246 0.000 1.288 58 I HN 0.375 nan 8.210 nan 0.000 0.448 59 V N 3.218 123.249 119.914 0.195 0.000 3.046 59 V HA 0.637 5.021 4.120 0.440 0.000 0.316 59 V C -0.445 175.714 176.094 0.108 0.000 1.104 59 V CA -1.023 61.355 62.300 0.130 0.000 1.006 59 V CB 2.037 33.901 31.823 0.069 0.000 1.058 59 V HN 0.797 nan 8.190 nan 0.000 0.440 60 R N 1.236 121.761 120.500 0.041 0.000 2.255 60 R HA 0.650 5.254 4.340 0.440 0.000 0.326 60 R C 0.112 176.281 176.300 -0.219 0.000 0.986 60 R CA 0.109 56.135 56.100 -0.124 0.000 0.847 60 R CB 1.812 32.076 30.300 -0.060 0.000 1.111 60 R HN 1.033 nan 8.270 nan 0.000 0.452 61 V N 0.705 120.434 119.914 -0.307 0.000 3.477 61 V HA 0.548 4.932 4.120 0.440 0.000 0.297 61 V C 0.292 176.247 176.094 -0.231 0.000 1.433 61 V CA 0.495 62.660 62.300 -0.225 0.000 1.052 61 V CB 0.573 32.294 31.823 -0.171 0.000 0.895 61 V HN 0.744 nan 8.190 nan 0.000 0.438 62 G N -0.133 108.480 108.800 -0.312 0.000 2.600 62 G HA2 0.437 4.661 3.960 0.440 0.000 0.293 62 G HA3 0.437 4.661 3.960 0.440 0.000 0.293 62 G C -0.085 174.641 174.900 -0.291 0.000 1.408 62 G CA 0.351 45.303 45.100 -0.248 0.000 0.782 62 G HN -0.012 nan 8.290 nan 0.000 0.482 63 E N 0.185 120.271 120.200 -0.190 0.000 2.049 63 E HA -0.149 4.465 4.350 0.440 0.000 0.198 63 E C 1.788 178.284 176.600 -0.174 0.000 1.007 63 E CA 2.606 58.922 56.400 -0.141 0.000 0.809 63 E CB -0.161 29.492 29.700 -0.078 0.000 0.749 63 E HN 0.665 nan 8.360 nan 0.000 0.450 64 S N -0.726 114.856 115.700 -0.198 0.000 2.740 64 S HA 0.416 5.150 4.470 0.440 0.000 0.244 64 S C -0.043 174.387 174.600 -0.284 0.000 1.101 64 S CA -0.768 57.344 58.200 -0.147 0.000 1.123 64 S CB -0.492 62.733 63.200 0.042 0.000 1.012 64 S HN 0.168 nan 8.310 nan 0.000 0.491 65 I N 1.873 122.069 120.570 -0.623 0.000 2.436 65 I HA 0.548 4.982 4.170 0.440 0.000 0.289 65 I C -1.252 174.334 176.117 -0.884 0.000 1.010 65 I CA -0.946 60.039 61.300 -0.525 0.000 1.098 65 I CB 1.406 39.232 38.000 -0.290 0.000 1.266 65 I HN 0.208 nan 8.210 nan 0.000 0.434 66 Y N 4.201 124.250 120.300 -0.418 0.000 2.562 66 Y HA 0.599 5.412 4.550 0.439 0.000 0.343 66 Y C -0.138 175.549 175.900 -0.356 0.000 1.025 66 Y CA -0.949 56.811 58.100 -0.565 0.000 1.082 66 Y CB 1.975 39.572 38.460 -1.438 0.000 1.264 66 Y HN 0.395 nan 8.280 nan 0.000 0.478 67 K N 2.592 122.961 120.400 -0.050 0.000 2.378 67 K HA 0.752 5.336 4.320 0.440 0.000 0.252 67 K C -1.917 174.783 176.600 0.166 0.000 0.931 67 K CA -0.470 55.830 56.287 0.022 0.000 0.794 67 K CB 1.323 33.821 32.500 -0.003 0.000 1.181 67 K HN 0.755 nan 8.250 nan 0.000 0.425 68 I N 2.229 122.941 120.570 0.237 0.000 2.499 68 I HA 0.292 4.726 4.170 0.440 0.000 0.288 68 I C -0.921 175.453 176.117 0.428 0.000 1.048 68 I CA -0.799 60.739 61.300 0.396 0.000 1.062 68 I CB 2.229 40.540 38.000 0.520 0.000 1.238 68 I HN 0.472 nan 8.210 nan 0.000 0.426 69 S N 4.819 120.807 115.700 0.480 0.000 2.548 69 S HA 0.791 5.525 4.470 0.440 0.000 0.286 69 S C -1.388 173.616 174.600 0.674 0.000 1.098 69 S CA -0.750 57.685 58.200 0.392 0.000 0.930 69 S CB 2.000 65.326 63.200 0.209 0.000 1.070 69 S HN 0.754 nan 8.310 nan 0.000 0.480 70 W N -0.151 121.289 121.300 0.234 0.000 2.937 70 W HA 0.727 5.657 4.660 0.451 0.000 0.360 70 W C -1.459 175.176 176.519 0.193 0.000 1.215 70 W CA -0.758 56.740 57.345 0.256 0.000 1.183 70 W CB 0.792 30.380 29.460 0.212 0.000 1.458 70 W HN 0.531 nan 8.180 nan 0.000 0.574 71 T N 1.494 116.307 114.554 0.431 0.000 2.856 71 T HA 0.446 5.060 4.350 0.440 0.000 0.283 71 T C -0.924 174.013 174.700 0.395 0.000 1.008 71 T CA -0.419 61.837 62.100 0.259 0.000 0.997 71 T CB 1.119 70.097 68.868 0.182 0.000 0.992 71 T HN 0.499 nan 8.240 nan 0.000 0.454 72 E N 4.034 124.423 120.200 0.316 0.000 2.222 72 E HA 0.296 4.910 4.350 0.440 0.000 0.267 72 E C -1.660 175.095 176.600 0.258 0.000 0.963 72 E CA -2.235 54.379 56.400 0.356 0.000 0.837 72 E CB 1.558 31.483 29.700 0.375 0.000 1.183 72 E HN 0.378 nan 8.360 nan 0.000 0.403 73 P HA -0.130 nan 4.420 nan 0.000 0.225 73 P C 1.154 178.605 177.300 0.251 0.000 1.148 73 P CA 1.193 64.406 63.100 0.189 0.000 0.779 73 P CB -0.116 31.664 31.700 0.133 0.000 0.780 74 T N -4.983 109.771 114.554 0.332 0.000 3.085 74 T HA 0.243 4.857 4.350 0.440 0.000 0.263 74 T C 1.669 176.665 174.700 0.493 0.000 1.127 74 T CA 0.919 63.333 62.100 0.523 0.000 1.103 74 T CB -0.732 68.413 68.868 0.461 0.000 0.921 74 T HN 0.250 nan 8.240 nan 0.000 0.510 75 G N 0.682 109.664 108.800 0.303 0.000 2.232 75 G HA2 -0.232 3.992 3.960 0.440 0.000 0.226 75 G HA3 -0.232 3.992 3.960 0.440 0.000 0.226 75 G C 0.278 175.271 174.900 0.155 0.000 0.996 75 G CA -0.061 45.177 45.100 0.229 0.000 0.626 75 G HN 0.693 nan 8.290 nan 0.000 0.509 76 T N 2.460 117.098 114.554 0.140 0.000 2.934 76 T HA 0.432 5.046 4.350 0.440 0.000 0.306 76 T C -0.325 174.373 174.700 -0.004 0.000 1.042 76 T CA 0.626 62.753 62.100 0.045 0.000 1.145 76 T CB 1.103 69.981 68.868 0.016 0.000 0.982 76 T HN 0.267 nan 8.240 nan 0.000 0.544 77 D N 1.810 122.192 120.400 -0.030 0.000 2.248 77 D HA 0.566 5.470 4.640 0.440 0.000 0.246 77 D C -0.587 175.637 176.300 -0.126 0.000 1.027 77 D CA -0.330 53.640 54.000 -0.050 0.000 0.853 77 D CB 1.881 42.663 40.800 -0.029 0.000 1.243 77 D HN 0.197 nan 8.370 nan 0.000 0.462 78 V N 0.774 120.432 119.914 -0.427 0.000 2.656 78 V HA 0.665 5.049 4.120 0.440 0.000 0.307 78 V C -0.312 175.532 176.094 -0.417 0.000 1.051 78 V CA -0.647 61.251 62.300 -0.669 0.000 0.893 78 V CB 2.063 32.933 31.823 -1.588 0.000 0.999 78 V HN 0.516 nan 8.190 nan 0.000 0.426 79 S N 4.480 120.029 115.700 -0.253 0.000 2.668 79 S HA 0.807 5.541 4.470 0.440 0.000 0.277 79 S C -1.261 173.247 174.600 -0.153 0.000 1.170 79 S CA -0.438 57.697 58.200 -0.108 0.000 0.994 79 S CB 0.643 63.858 63.200 0.026 0.000 1.051 79 S HN 0.585 nan 8.310 nan 0.000 0.484 80 L N 4.307 125.460 121.223 -0.116 0.000 2.354 80 L HA 0.737 5.341 4.340 0.440 0.000 0.264 80 L C -0.878 175.850 176.870 -0.237 0.000 1.008 80 L CA -1.137 53.542 54.840 -0.270 0.000 0.819 80 L CB 1.682 43.605 42.059 -0.226 0.000 1.339 80 L HN 0.431 nan 8.230 nan 0.000 0.420 81 I N 2.362 122.677 120.570 -0.424 0.000 2.406 81 I HA 0.355 4.789 4.170 0.440 0.000 0.290 81 I C -0.472 175.430 176.117 -0.358 0.000 0.999 81 I CA -0.534 60.588 61.300 -0.298 0.000 1.124 81 I CB 2.117 39.988 38.000 -0.215 0.000 1.289 81 I HN 0.206 nan 8.210 nan 0.000 0.441 82 V N 6.541 126.364 119.914 -0.151 0.000 2.313 82 V HA 0.308 4.692 4.120 0.440 0.000 0.278 82 V C 0.304 176.395 176.094 -0.006 0.000 1.017 82 V CA -0.718 61.581 62.300 -0.002 0.000 0.823 82 V CB 1.135 33.091 31.823 0.222 0.000 1.010 82 V HN 0.733 nan 8.190 nan 0.000 0.443 83 N N 4.273 122.979 118.700 0.011 0.000 2.527 83 N HA 0.392 5.396 4.740 0.440 0.000 0.236 83 N C 0.778 176.323 175.510 0.058 0.000 0.999 83 N CA -0.543 52.507 53.050 -0.000 0.000 0.935 83 N CB 0.988 39.468 38.487 -0.013 0.000 1.132 83 N HN 0.624 nan 8.380 nan 0.000 0.511 84 L N 2.828 124.102 121.223 0.086 0.000 2.131 84 L HA 0.127 4.731 4.340 0.440 0.000 0.206 84 L C 2.513 179.425 176.870 0.071 0.000 1.087 84 L CA 0.923 55.834 54.840 0.120 0.000 0.767 84 L CB -0.283 41.889 42.059 0.187 0.000 0.917 84 L HN 0.660 nan 8.230 nan 0.000 0.441 85 G N -0.560 108.266 108.800 0.043 0.000 2.422 85 G HA2 -0.217 4.007 3.960 0.440 0.000 0.218 85 G HA3 -0.217 4.007 3.960 0.440 0.000 0.218 85 G C 1.025 175.934 174.900 0.016 0.000 1.146 85 G CA 0.853 45.967 45.100 0.022 0.000 0.769 85 G HN 0.298 nan 8.290 nan 0.000 0.547 86 D N -0.031 120.378 120.400 0.014 0.000 2.363 86 D HA 0.194 5.098 4.640 0.440 0.000 0.214 86 D C 1.051 177.367 176.300 0.026 0.000 1.093 86 D CA 0.138 54.144 54.000 0.010 0.000 0.837 86 D CB 0.344 41.142 40.800 -0.004 0.000 0.948 86 D HN 0.083 nan 8.370 nan 0.000 0.507 87 S N 0.375 116.102 115.700 0.046 0.000 3.549 87 S HA -0.228 4.507 4.470 0.440 0.000 0.366 87 S C 0.119 174.772 174.600 0.089 0.000 1.012 87 S CA 0.201 58.442 58.200 0.068 0.000 1.141 87 S CB -1.417 61.815 63.200 0.053 0.000 0.910 87 S HN 0.476 nan 8.310 nan 0.000 0.471 88 L N 0.813 122.095 121.223 0.099 0.000 2.356 88 L HA 0.812 5.416 4.340 0.440 0.000 0.277 88 L C -0.480 176.498 176.870 0.179 0.000 0.996 88 L CA -0.966 53.953 54.840 0.132 0.000 0.822 88 L CB 1.084 43.199 42.059 0.094 0.000 1.256 88 L HN 0.211 nan 8.230 nan 0.000 0.413 89 F N 5.015 124.991 119.950 0.044 0.000 2.480 89 F HA 0.532 5.321 4.527 0.437 0.000 0.329 89 F C -0.894 174.919 175.800 0.022 0.000 1.091 89 F CA -0.252 57.701 58.000 -0.078 0.000 0.972 89 F CB 1.069 39.871 39.000 -0.330 0.000 1.150 89 F HN 0.543 nan 8.300 nan 0.000 0.467 90 H N 3.257 121.847 119.070 -0.800 0.000 2.856 90 H HA 0.509 5.328 4.556 0.439 0.000 0.355 90 H C -1.418 173.381 175.328 -0.881 0.000 1.079 90 H CA -0.560 55.102 56.048 -0.644 0.000 1.240 90 H CB 1.671 31.078 29.762 -0.592 0.000 1.701 90 H HN 0.913 nan 8.280 nan 0.000 0.527 91 G N 1.922 110.106 108.800 -1.028 0.000 2.566 91 G HA2 0.385 4.609 3.960 0.440 0.000 0.311 91 G HA3 0.385 4.609 3.960 0.440 0.000 0.311 91 G C -1.028 173.525 174.900 -0.578 0.000 1.322 91 G CA -0.603 44.161 45.100 -0.560 0.000 0.969 91 G HN 0.513 nan 8.290 nan 0.000 0.490 92 T N 1.440 115.744 114.554 -0.418 0.000 2.792 92 T HA 0.664 5.278 4.350 0.440 0.000 0.280 92 T C -0.497 173.840 174.700 -0.605 0.000 0.990 92 T CA -0.530 61.276 62.100 -0.490 0.000 0.960 92 T CB 0.433 69.034 68.868 -0.445 0.000 0.939 92 T HN 0.339 nan 8.240 nan 0.000 0.439 93 I N 4.955 125.113 120.570 -0.687 0.000 2.436 93 I HA 0.419 4.853 4.170 0.440 0.000 0.289 93 I C -0.967 174.659 176.117 -0.818 0.000 1.010 93 I CA -1.025 59.834 61.300 -0.735 0.000 1.098 93 I CB 1.778 39.307 38.000 -0.785 0.000 1.266 93 I HN 0.615 nan 8.210 nan 0.000 0.434 94 F N 6.074 125.793 119.950 -0.386 0.000 2.309 94 F HA 0.396 5.171 4.527 0.413 0.000 0.366 94 F C -0.197 175.476 175.800 -0.212 0.000 1.104 94 F CA -0.499 57.370 58.000 -0.218 0.000 1.179 94 F CB 0.046 38.970 39.000 -0.127 0.000 1.437 94 F HN 0.195 nan 8.300 nan 0.000 0.528 95 F N 3.936 123.905 119.950 0.032 0.000 2.410 95 F HA 0.414 5.190 4.527 0.416 0.000 0.348 95 F C -1.860 173.903 175.800 -0.062 0.000 1.106 95 F CA -2.970 54.995 58.000 -0.059 0.000 1.163 95 F CB 0.498 39.430 39.000 -0.114 0.000 1.129 95 F HN 0.228 nan 8.300 nan 0.000 0.516 96 P HA 0.055 nan 4.420 nan 0.000 0.271 96 P C 0.611 177.852 177.300 -0.099 0.000 1.233 96 P CA -0.241 62.841 63.100 -0.030 0.000 0.789 96 P CB 0.700 32.321 31.700 -0.132 0.000 0.951 97 R N 2.176 122.676 120.500 0.001 0.000 2.075 97 R HA -0.093 4.511 4.340 0.440 0.000 0.232 97 R C 2.060 178.361 176.300 0.001 0.000 1.126 97 R CA 1.763 57.880 56.100 0.028 0.000 0.963 97 R CB -1.534 28.821 30.300 0.091 0.000 0.858 97 R HN 0.721 nan 8.270 nan 0.000 0.435 98 W N 0.023 121.310 121.300 -0.023 0.000 2.342 98 W HA -0.133 4.781 4.660 0.425 0.000 0.297 98 W C 1.199 177.668 176.519 -0.083 0.000 1.213 98 W CA 1.098 58.412 57.345 -0.051 0.000 1.251 98 W CB -0.946 28.485 29.460 -0.048 0.000 1.136 98 W HN -0.067 nan 8.180 nan 0.000 0.526 99 V N 2.164 121.595 119.914 -0.805 0.000 2.453 99 V HA -0.310 4.074 4.120 0.440 0.000 0.247 99 V C 2.770 178.542 176.094 -0.538 0.000 1.048 99 V CA 2.024 63.807 62.300 -0.862 0.000 1.049 99 V CB -0.816 30.424 31.823 -0.973 0.000 0.672 99 V HN 0.059 nan 8.190 nan 0.000 0.457 100 M N 0.476 119.831 119.600 -0.408 0.000 2.213 100 M HA -0.102 4.642 4.480 0.440 0.000 0.263 100 M C 1.923 178.115 176.300 -0.180 0.000 1.062 100 M CA 1.446 56.568 55.300 -0.298 0.000 1.105 100 M CB -1.401 31.099 32.600 -0.167 0.000 1.385 100 M HN 0.426 nan 8.290 nan 0.000 0.417 101 N N 1.022 119.655 118.700 -0.112 0.000 2.290 101 N HA -0.048 4.956 4.740 0.440 0.000 0.179 101 N C 0.007 175.485 175.510 -0.053 0.000 1.016 101 N CA 0.761 53.781 53.050 -0.050 0.000 0.871 101 N CB -0.149 38.342 38.487 0.006 0.000 0.987 101 N HN 0.416 nan 8.380 nan 0.000 0.431 102 N N 0.514 119.181 118.700 -0.055 0.000 2.765 102 N HA 0.191 5.195 4.740 0.440 0.000 0.277 102 N C -2.192 173.259 175.510 -0.097 0.000 1.750 102 N CA -0.974 52.045 53.050 -0.053 0.000 0.827 102 N CB 2.062 40.536 38.487 -0.021 0.000 1.200 102 N HN 0.050 nan 8.380 nan 0.000 0.494 103 P HA -0.200 nan 4.420 nan 0.000 0.219 103 P C 0.735 177.972 177.300 -0.104 0.000 1.146 103 P CA 1.388 64.365 63.100 -0.205 0.000 0.808 103 P CB 0.383 31.938 31.700 -0.241 0.000 0.779 104 E N 0.938 121.094 120.200 -0.072 0.000 2.209 104 E HA -0.130 4.484 4.350 0.440 0.000 0.196 104 E C -0.627 175.970 176.600 -0.005 0.000 0.993 104 E CA 1.163 57.540 56.400 -0.038 0.000 0.819 104 E CB -2.770 26.907 29.700 -0.038 0.000 0.745 104 E HN 0.431 nan 8.360 nan 0.000 0.477 105 P HA 0.013 nan 4.420 nan 0.000 0.245 105 P C 0.655 178.071 177.300 0.193 0.000 1.212 105 P CA 1.272 64.392 63.100 0.033 0.000 0.774 105 P CB 0.034 31.567 31.700 -0.279 0.000 0.999 106 T N -3.868 110.776 114.554 0.150 0.000 3.060 106 T HA 0.120 4.734 4.350 0.440 0.000 0.249 106 T C 0.762 175.544 174.700 0.137 0.000 1.079 106 T CA -0.079 62.137 62.100 0.193 0.000 1.013 106 T CB -0.636 68.324 68.868 0.154 0.000 0.975 106 T HN -0.198 nan 8.240 nan 0.000 0.518 107 V N 3.748 123.713 119.914 0.086 0.000 2.352 107 V HA 0.437 4.821 4.120 0.440 0.000 0.253 107 V C 0.661 176.793 176.094 0.065 0.000 1.083 107 V CA -0.706 61.639 62.300 0.075 0.000 0.993 107 V CB -1.597 30.245 31.823 0.031 0.000 1.111 107 V HN 0.907 nan 8.190 nan 0.000 0.490 108 C N 3.126 122.485 119.300 0.098 0.000 3.249 108 C HA 0.530 5.254 4.460 0.440 0.000 0.350 108 C C -0.596 174.484 174.990 0.149 0.000 1.431 108 C CA -1.193 57.881 59.018 0.094 0.000 1.209 108 C CB 1.210 28.901 27.740 -0.081 0.000 1.546 108 C HN 0.501 nan 8.230 nan 0.000 0.450 109 F N 2.435 122.346 119.950 -0.066 0.000 2.512 109 F HA 0.265 5.057 4.527 0.440 0.000 0.350 109 F C 1.628 177.281 175.800 -0.245 0.000 1.212 109 F CA -0.041 57.641 58.000 -0.528 0.000 1.099 109 F CB 0.044 38.736 39.000 -0.512 0.000 1.238 109 F HN 0.896 nan 8.300 nan 0.000 0.600 110 Q N 3.366 122.940 119.800 -0.377 0.000 2.234 110 Q HA -0.254 4.350 4.340 0.440 0.000 0.206 110 Q C 1.309 177.031 176.000 -0.464 0.000 0.980 110 Q CA 2.038 57.686 55.803 -0.259 0.000 0.869 110 Q CB 0.081 28.736 28.738 -0.140 0.000 0.912 110 Q HN 0.710 nan 8.270 nan 0.000 0.436 111 N N 0.968 119.070 118.700 -0.998 0.000 2.205 111 N HA -0.145 4.859 4.740 0.440 0.000 0.186 111 N C 0.676 175.761 175.510 -0.709 0.000 1.015 111 N CA 1.545 54.038 53.050 -0.928 0.000 0.862 111 N CB -0.101 37.589 38.487 -1.328 0.000 0.986 111 N HN 0.286 nan 8.380 nan 0.000 0.429 112 D N -0.847 119.079 120.400 -0.789 0.000 2.363 112 D HA -0.019 4.885 4.640 0.440 0.000 0.220 112 D C 0.159 175.986 176.300 -0.790 0.000 0.994 112 D CA 0.789 54.406 54.000 -0.639 0.000 0.890 112 D CB 0.046 40.501 40.800 -0.575 0.000 0.906 112 D HN 0.508 nan 8.370 nan 0.000 0.530 113 H N -0.742 118.196 119.070 -0.219 0.000 2.907 113 H HA 0.243 5.063 4.556 0.440 0.000 0.233 113 H C 1.425 176.678 175.328 -0.125 0.000 1.285 113 H CA -0.106 55.858 56.048 -0.140 0.000 0.981 113 H CB 0.483 30.191 29.762 -0.090 0.000 2.255 113 H HN 0.070 nan 8.280 nan 0.000 0.601 114 I N 1.161 121.682 120.570 -0.081 0.000 2.252 114 I HA -0.103 4.331 4.170 0.440 0.000 0.245 114 I C -0.621 175.472 176.117 -0.040 0.000 1.102 114 I CA 0.666 61.935 61.300 -0.051 0.000 1.385 114 I CB -1.013 36.941 38.000 -0.076 0.000 1.064 114 I HN 0.121 nan 8.210 nan 0.000 0.414 115 P HA -0.198 nan 4.420 nan 0.000 0.215 115 P C 1.864 179.089 177.300 -0.124 0.000 1.153 115 P CA 1.169 64.222 63.100 -0.080 0.000 0.853 115 P CB 0.020 31.670 31.700 -0.084 0.000 0.788 116 L N -1.509 119.627 121.223 -0.146 0.000 2.012 116 L HA -0.183 4.421 4.340 0.440 0.000 0.210 116 L C 2.152 178.796 176.870 -0.377 0.000 1.073 116 L CA 2.154 56.806 54.840 -0.313 0.000 0.748 116 L CB -1.219 40.693 42.059 -0.246 0.000 0.891 116 L HN -0.114 nan 8.230 nan 0.000 0.431 117 M N -0.447 119.102 119.600 -0.085 0.000 2.108 117 M HA -0.199 4.545 4.480 0.440 0.000 0.261 117 M C 2.099 178.443 176.300 0.075 0.000 1.066 117 M CA 1.457 56.829 55.300 0.120 0.000 1.107 117 M CB -1.787 30.938 32.600 0.208 0.000 1.356 117 M HN 0.354 nan 8.290 nan 0.000 0.406 118 N N 0.306 119.010 118.700 0.006 0.000 2.166 118 N HA -0.086 4.918 4.740 0.440 0.000 0.186 118 N C 1.873 177.332 175.510 -0.085 0.000 1.019 118 N CA 1.405 54.452 53.050 -0.005 0.000 0.856 118 N CB -0.404 38.075 38.487 -0.013 0.000 0.993 118 N HN 0.276 nan 8.380 nan 0.000 0.426 119 S N 0.029 115.624 115.700 -0.176 0.000 2.355 119 S HA -0.041 4.693 4.470 0.440 0.000 0.222 119 S C 1.848 176.297 174.600 -0.252 0.000 1.031 119 S CA 0.720 58.788 58.200 -0.220 0.000 0.993 119 S CB -0.407 62.619 63.200 -0.290 0.000 0.859 119 S HN 0.447 nan 8.310 nan 0.000 0.453 120 Y N 1.433 121.504 120.300 -0.381 0.000 2.224 120 Y HA -0.145 4.668 4.550 0.439 0.000 0.289 120 Y C 2.807 178.031 175.900 -1.127 0.000 1.146 120 Y CA 1.021 58.624 58.100 -0.829 0.000 1.182 120 Y CB -0.161 37.628 38.460 -1.119 0.000 0.983 120 Y HN 0.147 nan 8.280 nan 0.000 0.524 121 R N 0.999 121.258 120.500 -0.403 0.000 2.080 121 R HA -0.194 4.410 4.340 0.440 0.000 0.236 121 R C 1.935 178.150 176.300 -0.141 0.000 1.137 121 R CA 2.045 58.098 56.100 -0.079 0.000 0.943 121 R CB -0.182 30.234 30.300 0.194 0.000 0.846 121 R HN 0.329 nan 8.270 nan 0.000 0.431 122 E N 0.458 120.587 120.200 -0.119 0.000 2.118 122 E HA -0.188 4.426 4.350 0.440 0.000 0.195 122 E C 1.784 178.315 176.600 -0.115 0.000 0.992 122 E CA 1.293 57.641 56.400 -0.087 0.000 0.804 122 E CB -0.302 29.356 29.700 -0.070 0.000 0.741 122 E HN 0.492 nan 8.360 nan 0.000 0.458 123 A N 2.252 124.961 122.820 -0.185 0.000 1.909 123 A HA 0.225 4.809 4.320 0.440 0.000 0.215 123 A C 1.631 179.115 177.584 -0.167 0.000 1.392 123 A CA 0.833 52.773 52.037 -0.161 0.000 0.599 123 A CB -1.313 17.596 19.000 -0.150 0.000 1.029 123 A HN 0.267 nan 8.150 nan 0.000 0.480 124 G N 0.354 108.990 108.800 -0.272 0.000 2.720 124 G HA2 0.375 4.599 3.960 0.440 0.000 0.237 124 G HA3 0.375 4.599 3.960 0.440 0.000 0.237 124 G C -2.344 172.568 174.900 0.021 0.000 1.239 124 G CA -0.212 44.832 45.100 -0.093 0.000 0.847 124 G HN 0.426 nan 8.290 nan 0.000 0.593 125 P HA 0.189 nan 4.420 nan 0.000 0.271 125 P C 0.599 177.978 177.300 0.131 0.000 1.216 125 P CA 0.317 63.471 63.100 0.091 0.000 0.771 125 P CB 1.396 33.151 31.700 0.091 0.000 0.864 126 A N 3.524 126.291 122.820 -0.088 0.000 1.933 126 A HA -0.092 4.492 4.320 0.440 0.000 0.218 126 A C 0.407 177.742 177.584 -0.416 0.000 1.175 126 A CA 1.489 53.296 52.037 -0.383 0.000 0.628 126 A CB -0.881 17.535 19.000 -0.974 0.000 0.814 126 A HN 0.571 nan 8.150 nan 0.000 0.444 127 Y N -1.337 119.037 120.300 0.124 0.000 2.524 127 Y HA 0.550 5.141 4.550 0.068 0.000 0.344 127 Y C -2.496 173.451 175.900 0.077 0.000 1.012 127 Y CA -3.710 54.443 58.100 0.090 0.000 1.068 127 Y CB 0.376 38.878 38.460 0.070 0.000 1.249 127 Y HN -0.049 nan 8.280 nan 0.000 0.468 128 P HA 0.175 nan 4.420 nan 0.000 0.275 128 P C -0.535 176.914 177.300 0.249 0.000 1.228 128 P CA -0.382 62.866 63.100 0.246 0.000 0.786 128 P CB 0.499 32.281 31.700 0.137 0.000 0.927 129 T N 1.634 116.368 114.554 0.299 0.000 2.901 129 T HA 0.143 4.757 4.350 0.440 0.000 0.301 129 T C 0.193 175.004 174.700 0.184 0.000 1.012 129 T CA 0.144 62.401 62.100 0.261 0.000 1.135 129 T CB 0.124 69.170 68.868 0.296 0.000 0.936 129 T HN 0.358 nan 8.240 nan 0.000 0.539 130 E N 2.373 122.678 120.200 0.173 0.000 2.156 130 E HA 0.405 5.019 4.350 0.440 0.000 0.279 130 E C -1.147 175.514 176.600 0.100 0.000 0.965 130 E CA -0.599 55.880 56.400 0.132 0.000 0.789 130 E CB 0.780 30.560 29.700 0.134 0.000 1.098 130 E HN 0.321 nan 8.360 nan 0.000 0.397 131 V N 6.219 126.148 119.914 0.024 0.000 2.348 131 V HA 0.287 4.671 4.120 0.440 0.000 0.270 131 V C -0.238 175.771 176.094 -0.141 0.000 1.037 131 V CA -0.746 61.467 62.300 -0.146 0.000 0.872 131 V CB 0.743 32.482 31.823 -0.140 0.000 1.002 131 V HN 0.631 nan 8.190 nan 0.000 0.464 132 I N 4.480 124.935 120.570 -0.192 0.000 2.312 132 I HA 0.436 4.870 4.170 0.440 0.000 0.290 132 I C -0.009 175.970 176.117 -0.230 0.000 1.008 132 I CA -0.134 61.089 61.300 -0.129 0.000 1.226 132 I CB 1.246 39.246 38.000 -0.000 0.000 1.371 132 I HN 0.624 nan 8.210 nan 0.000 0.468 133 D N 6.682 126.975 120.400 -0.178 0.000 2.505 133 D HA 0.380 5.284 4.640 0.440 0.000 0.250 133 D C -0.959 175.231 176.300 -0.183 0.000 1.164 133 D CA -0.082 53.785 54.000 -0.222 0.000 0.870 133 D CB 1.805 42.524 40.800 -0.135 0.000 1.160 133 D HN 0.633 nan 8.370 nan 0.000 0.549 134 E N 3.479 123.454 120.200 -0.375 0.000 2.347 134 E HA 0.202 4.816 4.350 0.440 0.000 0.285 134 E C -1.112 175.374 176.600 -0.190 0.000 0.925 134 E CA -0.609 55.716 56.400 -0.126 0.000 0.779 134 E CB 1.260 31.034 29.700 0.123 0.000 1.233 134 E HN 0.173 nan 8.360 nan 0.000 0.414 135 F N 1.813 121.830 119.950 0.112 0.000 2.450 135 F HA 0.547 5.341 4.527 0.444 0.000 0.339 135 F C 0.893 176.713 175.800 0.033 0.000 1.146 135 F CA 0.489 58.566 58.000 0.130 0.000 1.267 135 F CB 1.212 40.294 39.000 0.138 0.000 1.178 135 F HN 0.490 nan 8.300 nan 0.000 0.585 136 A N 0.775 123.707 122.820 0.186 0.000 2.564 136 A HA 0.776 5.360 4.320 0.440 0.000 0.288 136 A C -1.020 176.611 177.584 0.078 0.000 1.164 136 A CA -0.742 51.219 52.037 -0.127 0.000 0.712 136 A CB 1.048 19.531 19.000 -0.861 0.000 1.303 136 A HN 0.551 nan 8.150 nan 0.000 0.418 137 T N 1.495 116.072 114.554 0.039 0.000 2.795 137 T HA 0.494 5.108 4.350 0.440 0.000 0.282 137 T C -0.036 174.739 174.700 0.124 0.000 0.980 137 T CA 0.013 62.164 62.100 0.085 0.000 1.012 137 T CB 0.382 69.284 68.868 0.056 0.000 0.936 137 T HN 0.399 nan 8.240 nan 0.000 0.457 138 I N 3.827 124.486 120.570 0.148 0.000 2.436 138 I HA 0.124 4.558 4.170 0.440 0.000 0.289 138 I C 1.605 177.802 176.117 0.133 0.000 1.083 138 I CA -0.139 61.267 61.300 0.176 0.000 1.372 138 I CB 0.805 38.910 38.000 0.174 0.000 1.408 138 I HN 0.823 nan 8.210 nan 0.000 0.516 139 T N 2.632 117.274 114.554 0.148 0.000 2.990 139 T HA 0.223 4.837 4.350 0.440 0.000 0.250 139 T C -0.034 174.786 174.700 0.200 0.000 1.041 139 T CA -0.066 62.112 62.100 0.130 0.000 1.010 139 T CB 0.247 69.173 68.868 0.096 0.000 1.003 139 T HN 0.333 nan 8.240 nan 0.000 0.499 140 F N 1.094 121.040 119.950 -0.006 0.000 2.635 140 F HA 0.589 5.380 4.527 0.439 0.000 0.314 140 F C -2.196 173.586 175.800 -0.029 0.000 1.119 140 F CA -1.192 56.781 58.000 -0.046 0.000 1.000 140 F CB 1.802 40.725 39.000 -0.127 0.000 1.278 140 F HN -0.096 nan 8.300 nan 0.000 0.446 141 V N 5.697 125.128 119.914 -0.806 0.000 2.760 141 V HA 0.712 5.096 4.120 0.440 0.000 0.309 141 V C -0.850 174.806 176.094 -0.729 0.000 1.077 141 V CA -0.826 61.160 62.300 -0.524 0.000 0.910 141 V CB 2.197 33.910 31.823 -0.183 0.000 1.008 141 V HN 0.861 nan 8.190 nan 0.000 0.424 142 R N 1.242 121.524 120.500 -0.363 0.000 2.799 142 R HA 0.602 5.206 4.340 0.440 0.000 0.270 142 R C -1.832 174.471 176.300 0.006 0.000 1.010 142 R CA -0.622 55.382 56.100 -0.160 0.000 0.916 142 R CB 2.264 32.597 30.300 0.054 0.000 1.228 142 R HN 0.797 nan 8.270 nan 0.000 0.469 143 D N 1.055 121.477 120.400 0.037 0.000 2.502 143 D HA 0.307 5.211 4.640 0.440 0.000 0.249 143 D C -0.410 175.938 176.300 0.081 0.000 1.092 143 D CA -0.305 53.738 54.000 0.072 0.000 0.839 143 D CB 2.028 42.854 40.800 0.043 0.000 1.264 143 D HN 0.555 nan 8.370 nan 0.000 0.511 144 C N 1.722 121.088 119.300 0.110 0.000 3.491 144 C HA 0.476 5.200 4.460 0.440 0.000 0.298 144 C C 0.975 176.006 174.990 0.069 0.000 1.424 144 C CA 0.112 59.159 59.018 0.047 0.000 1.772 144 C CB -0.368 27.318 27.740 -0.089 0.000 2.447 144 C HN 0.910 nan 8.230 nan 0.000 0.670 145 G N 1.391 110.260 108.800 0.116 0.000 2.787 145 G HA2 0.280 4.504 3.960 0.440 0.000 0.685 145 G HA3 0.280 4.504 3.960 0.440 0.000 0.685 145 G C -0.267 174.741 174.900 0.181 0.000 1.437 145 G CA -0.341 44.822 45.100 0.106 0.000 0.872 145 G HN 1.036 nan 8.290 nan 0.000 0.566 146 A N 0.211 123.095 122.820 0.107 0.000 2.407 146 A HA 0.665 5.249 4.320 0.440 0.000 0.248 146 A C 1.173 178.832 177.584 0.126 0.000 1.082 146 A CA 0.863 52.950 52.037 0.084 0.000 0.785 146 A CB -0.165 18.845 19.000 0.018 0.000 1.020 146 A HN 2.171 nan 8.150 nan 0.000 0.489 147 N N -0.233 118.547 118.700 0.133 0.000 2.735 147 N HA -0.175 4.829 4.740 0.440 0.000 0.248 147 N C -0.543 175.052 175.510 0.142 0.000 1.083 147 N CA 0.878 54.002 53.050 0.123 0.000 0.703 147 N CB -1.106 37.414 38.487 0.056 0.000 1.005 147 N HN 0.665 nan 8.380 nan 0.000 0.550 148 N N 1.185 120.019 118.700 0.223 0.000 2.462 148 N HA 0.090 5.094 4.740 0.440 0.000 0.242 148 N C 0.401 175.898 175.510 -0.022 0.000 1.010 148 N CA -0.177 52.893 53.050 0.034 0.000 0.939 148 N CB 0.782 39.218 38.487 -0.085 0.000 1.127 148 N HN 0.110 nan 8.380 nan 0.000 0.509 149 E N 1.029 121.230 120.200 0.001 0.000 2.502 149 E HA -0.048 4.566 4.350 0.440 0.000 0.194 149 E C 1.096 177.669 176.600 -0.046 0.000 1.062 149 E CA 0.287 56.694 56.400 0.011 0.000 0.867 149 E CB 0.134 29.854 29.700 0.033 0.000 0.888 149 E HN 0.690 nan 8.360 nan 0.000 0.510 150 S N -0.680 114.956 115.700 -0.106 0.000 2.503 150 S HA -0.006 4.728 4.470 0.440 0.000 0.217 150 S C 2.051 176.530 174.600 -0.202 0.000 0.999 150 S CA 0.189 58.316 58.200 -0.123 0.000 0.914 150 S CB -0.150 62.992 63.200 -0.097 0.000 0.782 150 S HN 0.016 nan 8.310 nan 0.000 0.520 151 V N 1.871 121.575 119.914 -0.350 0.000 2.255 151 V HA 0.035 4.419 4.120 0.440 0.000 0.247 151 V C 1.205 177.101 176.094 -0.331 0.000 1.051 151 V CA 1.369 63.358 62.300 -0.518 0.000 1.018 151 V CB -0.748 30.440 31.823 -1.058 0.000 0.641 151 V HN 0.559 nan 8.190 nan 0.000 0.445 152 I N 0.035 120.500 120.570 -0.176 0.000 2.437 152 I HA 0.563 4.998 4.170 0.440 0.000 0.279 152 I C 0.191 176.321 176.117 0.021 0.000 1.028 152 I CA 0.091 61.363 61.300 -0.046 0.000 1.142 152 I CB 1.439 39.513 38.000 0.124 0.000 1.266 152 I HN 0.142 nan 8.210 nan 0.000 0.461 153 A N 4.782 127.507 122.820 -0.159 0.000 2.704 153 A HA 0.435 5.019 4.320 0.440 0.000 0.260 153 A C 0.126 177.477 177.584 -0.389 0.000 1.144 153 A CA -0.096 51.870 52.037 -0.117 0.000 0.985 153 A CB 0.034 18.978 19.000 -0.092 0.000 1.256 153 A HN 0.715 nan 8.150 nan 0.000 0.598 154 C N -2.849 115.919 119.300 -0.888 0.000 3.318 154 C HA 0.882 5.606 4.460 0.440 0.000 0.322 154 C C 0.400 174.275 174.990 -1.857 0.000 1.398 154 C CA -0.730 57.589 59.018 -1.165 0.000 1.339 154 C CB 0.827 28.224 27.740 -0.572 0.000 1.668 154 C HN 1.171 nan 8.230 nan 0.000 0.462 155 A N 0.839 122.746 122.820 -1.522 0.000 2.483 155 A HA 0.536 5.120 4.320 0.440 0.000 0.238 155 A C 1.531 178.633 177.584 -0.804 0.000 1.070 155 A CA 0.484 51.792 52.037 -1.216 0.000 0.770 155 A CB -0.213 18.505 19.000 -0.471 0.000 1.008 155 A HN 2.447 nan 8.150 nan 0.000 0.497 156 A N 1.631 123.995 122.820 -0.761 0.000 1.986 156 A HA -0.142 4.442 4.320 0.440 0.000 0.220 156 A C 2.302 179.565 177.584 -0.535 0.000 1.171 156 A CA 2.488 54.031 52.037 -0.824 0.000 0.640 156 A CB -1.119 17.166 19.000 -1.192 0.000 0.811 156 A HN 1.772 nan 8.150 nan 0.000 0.451 157 S N -0.591 114.874 115.700 -0.392 0.000 2.507 157 S HA -0.073 4.661 4.470 0.440 0.000 0.235 157 S C 1.113 175.584 174.600 -0.216 0.000 0.988 157 S CA 1.183 59.232 58.200 -0.252 0.000 0.944 157 S CB -0.124 62.967 63.200 -0.182 0.000 0.762 157 S HN 0.566 nan 8.310 nan 0.000 0.526 158 E N 0.823 120.861 120.200 -0.270 0.000 2.452 158 E HA 0.344 4.958 4.350 0.440 0.000 0.197 158 E C 0.507 176.991 176.600 -0.192 0.000 1.022 158 E CA -0.081 56.188 56.400 -0.218 0.000 0.890 158 E CB -0.103 29.448 29.700 -0.249 0.000 0.918 158 E HN 0.563 nan 8.360 nan 0.000 0.496 159 L N 1.822 122.911 121.223 -0.224 0.000 2.466 159 L HA 0.207 4.811 4.340 0.440 0.000 0.257 159 L C -1.891 174.946 176.870 -0.054 0.000 1.189 159 L CA -1.878 52.881 54.840 -0.135 0.000 0.813 159 L CB -0.345 41.607 42.059 -0.179 0.000 1.118 159 L HN -0.212 nan 8.230 nan 0.000 0.471 160 P HA -0.006 nan 4.420 nan 0.000 0.265 160 P C -0.178 177.159 177.300 0.063 0.000 1.187 160 P CA -0.158 62.962 63.100 0.033 0.000 0.766 160 P CB 0.426 32.155 31.700 0.048 0.000 0.820 161 K N 1.999 122.418 120.400 0.032 0.000 2.280 161 K HA -0.113 4.471 4.320 0.440 0.000 0.202 161 K C 1.388 178.030 176.600 0.070 0.000 1.047 161 K CA 0.974 57.286 56.287 0.042 0.000 0.942 161 K CB -0.717 31.792 32.500 0.015 0.000 0.739 161 K HN 0.337 nan 8.250 nan 0.000 0.457 162 N N 0.801 119.533 118.700 0.054 0.000 2.430 162 N HA -0.148 4.856 4.740 0.440 0.000 0.186 162 N C -0.042 175.493 175.510 0.042 0.000 1.032 162 N CA 0.057 53.126 53.050 0.031 0.000 0.893 162 N CB -0.319 38.167 38.487 -0.002 0.000 0.957 162 N HN 0.113 nan 8.380 nan 0.000 0.442 163 F N 2.652 122.574 119.950 -0.046 0.000 2.635 163 F HA 0.067 4.858 4.527 0.440 0.000 0.379 163 F C -1.620 174.122 175.800 -0.095 0.000 1.094 163 F CA -1.589 56.374 58.000 -0.063 0.000 1.300 163 F CB 0.181 39.182 39.000 0.001 0.000 1.035 163 F HN 0.096 nan 8.300 nan 0.000 0.581 164 P HA 0.242 nan 4.420 nan 0.000 0.279 164 P C -1.648 175.228 177.300 -0.706 0.000 1.252 164 P CA -0.361 61.875 63.100 -1.439 0.000 0.811 164 P CB 1.173 32.013 31.700 -1.434 0.000 1.035 165 D N -0.447 119.576 120.400 -0.627 0.000 3.118 165 D HA 0.185 5.089 4.640 0.440 0.000 0.259 165 D C -0.868 175.277 176.300 -0.259 0.000 1.292 165 D CA -0.228 53.578 54.000 -0.323 0.000 0.784 165 D CB -0.801 39.901 40.800 -0.163 0.000 1.413 165 D HN 0.275 nan 8.370 nan 0.000 0.583 166 N N 0.000 118.516 118.700 -0.307 0.000 1.763 166 N HA 0.000 5.004 4.740 0.440 0.000 0.220 166 N CA 0.000 52.968 53.050 -0.137 0.000 0.885 166 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667