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 1klg_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.448 176.600 -0.254 0.000 1.382 4 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 4 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 5 H N -0.605 118.420 119.070 -0.074 0.000 3.141 5 H HA 0.330 4.886 4.556 -0.000 0.000 0.309 5 H C -1.783 173.466 175.328 -0.133 0.000 1.083 5 H CA -0.196 55.770 56.048 -0.138 0.000 1.466 5 H CB 1.122 30.869 29.762 -0.025 0.000 2.095 5 H HN 0.183 nan 8.280 nan 0.000 0.467 6 V N 5.169 125.028 119.914 -0.091 0.000 2.638 6 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 6 V C -0.334 175.726 176.094 -0.057 0.000 1.052 6 V CA -0.680 61.583 62.300 -0.062 0.000 0.885 6 V CB 2.125 33.899 31.823 -0.081 0.000 0.999 6 V HN 0.431 nan 8.190 nan 0.000 0.424 7 I N 5.565 126.166 120.570 0.051 0.000 2.389 7 I HA 0.549 4.719 4.170 -0.000 0.000 0.288 7 I C -0.299 175.808 176.117 -0.018 0.000 0.999 7 I CA -0.213 61.160 61.300 0.121 0.000 1.129 7 I CB 1.560 39.700 38.000 0.232 0.000 1.288 7 I HN 0.418 nan 8.210 nan 0.000 0.444 8 I N 5.221 125.723 120.570 -0.112 0.000 2.465 8 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 8 I C -0.281 175.483 176.117 -0.589 0.000 1.014 8 I CA -0.736 60.411 61.300 -0.256 0.000 1.093 8 I CB 1.832 39.724 38.000 -0.180 0.000 1.267 8 I HN 0.506 nan 8.210 nan 0.000 0.431 9 Q N 5.635 125.005 119.800 -0.716 0.000 2.398 9 Q HA 0.677 5.017 4.340 -0.000 0.000 0.251 9 Q C -1.244 174.370 176.000 -0.643 0.000 0.999 9 Q CA -0.598 54.532 55.803 -1.122 0.000 0.874 9 Q CB 1.420 29.561 28.738 -0.996 0.000 1.215 9 Q HN 0.813 nan 8.270 nan 0.000 0.470 10 A N 4.626 127.093 122.820 -0.588 0.000 2.330 10 A HA 0.658 4.978 4.320 -0.000 0.000 0.327 10 A C -1.026 176.358 177.584 -0.333 0.000 1.155 10 A CA -0.602 51.239 52.037 -0.328 0.000 0.803 10 A CB 0.928 19.836 19.000 -0.154 0.000 1.208 10 A HN 0.854 nan 8.150 nan 0.000 0.477 11 E N 0.758 120.864 120.200 -0.157 0.000 2.408 11 E HA 0.789 5.139 4.350 -0.000 0.000 0.275 11 E C -1.235 175.462 176.600 0.161 0.000 0.935 11 E CA -0.708 55.647 56.400 -0.074 0.000 0.775 11 E CB 2.127 31.792 29.700 -0.058 0.000 1.277 11 E HN 0.847 nan 8.360 nan 0.000 0.455 12 F N -0.905 119.112 119.950 0.113 0.000 2.713 12 F HA 0.695 5.222 4.527 -0.000 0.000 0.311 12 F C -2.196 173.700 175.800 0.160 0.000 1.141 12 F CA -1.238 56.840 58.000 0.131 0.000 0.939 12 F CB 1.372 40.458 39.000 0.144 0.000 1.325 12 F HN 0.560 nan 8.300 nan 0.000 0.453 13 Y N 2.330 122.900 120.300 0.449 0.000 2.433 13 Y HA 0.694 5.244 4.550 -0.000 0.000 0.337 13 Y C -2.141 173.920 175.900 0.269 0.000 1.026 13 Y CA -1.152 57.125 58.100 0.295 0.000 1.037 13 Y CB 1.895 40.441 38.460 0.143 0.000 1.245 13 Y HN 0.946 nan 8.280 nan 0.000 0.443 14 L N 6.611 127.836 121.223 0.003 0.000 2.325 14 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 14 L C -1.450 175.473 176.870 0.088 0.000 1.004 14 L CA -0.294 54.584 54.840 0.064 0.000 0.823 14 L CB 1.074 43.113 42.059 -0.034 0.000 1.236 14 L HN 0.661 nan 8.230 nan 0.000 0.415 15 N N 5.184 123.997 118.700 0.188 0.000 2.417 15 N HA 0.583 5.323 4.740 -0.000 0.000 0.300 15 N C -2.118 173.437 175.510 0.076 0.000 1.102 15 N CA -1.351 51.804 53.050 0.175 0.000 0.886 15 N CB 1.878 40.478 38.487 0.188 0.000 1.203 15 N HN 0.462 nan 8.380 nan 0.000 0.496 16 P HA 0.237 nan 4.420 nan 0.000 0.261 16 P C -0.619 176.724 177.300 0.072 0.000 1.352 16 P CA 0.138 63.281 63.100 0.071 0.000 0.891 16 P CB 0.419 32.139 31.700 0.033 0.000 1.383 17 D N 1.091 121.528 120.400 0.062 0.000 2.310 17 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 17 D C 0.884 177.193 176.300 0.014 0.000 0.965 17 D CA 0.606 54.640 54.000 0.057 0.000 0.879 17 D CB -0.479 40.368 40.800 0.077 0.000 0.921 17 D HN 0.349 nan 8.370 nan 0.000 0.510 18 Q N -0.859 118.937 119.800 -0.007 0.000 2.453 18 Q HA -0.204 4.136 4.340 -0.000 0.000 0.294 18 Q C -0.899 174.884 176.000 -0.360 0.000 1.295 18 Q CA 0.359 56.102 55.803 -0.099 0.000 0.853 18 Q CB -2.799 26.035 28.738 0.160 0.000 1.193 18 Q HN 0.089 nan 8.270 nan 0.000 0.461 19 S N 0.052 115.505 115.700 -0.412 0.000 2.499 19 S HA 0.767 5.237 4.470 -0.000 0.000 0.279 19 S C 0.384 174.684 174.600 -0.500 0.000 1.219 19 S CA -0.035 58.001 58.200 -0.274 0.000 1.062 19 S CB 1.784 64.956 63.200 -0.047 0.000 0.978 19 S HN 0.568 nan 8.310 nan 0.000 0.489 20 G N 1.249 109.821 108.800 -0.380 0.000 2.620 20 G HA2 0.648 4.608 3.960 -0.000 0.000 0.301 20 G HA3 0.648 4.608 3.960 -0.000 0.000 0.301 20 G C -1.563 173.065 174.900 -0.453 0.000 1.347 20 G CA -0.565 44.304 45.100 -0.385 0.000 0.971 20 G HN 0.601 nan 8.290 nan 0.000 0.488 21 E N -0.029 119.758 120.200 -0.689 0.000 2.390 21 E HA 0.644 4.994 4.350 -0.000 0.000 0.277 21 E C -2.246 174.250 176.600 -0.173 0.000 0.939 21 E CA -0.859 55.245 56.400 -0.494 0.000 0.769 21 E CB 2.594 31.791 29.700 -0.838 0.000 1.251 21 E HN 0.321 nan 8.360 nan 0.000 0.450 22 F N 4.889 124.774 119.950 -0.108 0.000 2.730 22 F HA 0.457 4.984 4.527 -0.000 0.000 0.335 22 F C -1.610 174.196 175.800 0.010 0.000 1.212 22 F CA -0.414 57.581 58.000 -0.008 0.000 1.016 22 F CB 1.128 40.181 39.000 0.087 0.000 1.290 22 F HN 0.553 nan 8.300 nan 0.000 0.495 23 M N 3.965 123.399 119.600 -0.277 0.000 2.618 23 M HA 0.718 5.198 4.480 -0.000 0.000 0.281 23 M C -2.224 173.752 176.300 -0.540 0.000 1.267 23 M CA -0.598 54.531 55.300 -0.285 0.000 0.845 23 M CB 2.247 34.794 32.600 -0.088 0.000 1.732 23 M HN 0.265 nan 8.290 nan 0.000 0.461 24 F N 0.785 120.201 119.950 -0.891 0.000 2.495 24 F HA 0.655 5.182 4.527 -0.000 0.000 0.327 24 F C -0.581 175.036 175.800 -0.305 0.000 1.103 24 F CA -0.252 57.360 58.000 -0.647 0.000 0.949 24 F CB 1.538 40.033 39.000 -0.841 0.000 1.142 24 F HN 0.705 nan 8.300 nan 0.000 0.457 25 D N 3.069 123.418 120.400 -0.085 0.000 2.619 25 D HA 0.271 4.911 4.640 -0.000 0.000 0.241 25 D C -1.858 174.535 176.300 0.155 0.000 1.087 25 D CA -0.271 53.752 54.000 0.039 0.000 0.851 25 D CB 1.958 42.743 40.800 -0.026 0.000 1.474 25 D HN 0.326 nan 8.370 nan 0.000 0.478 26 F N 3.080 123.059 119.950 0.049 0.000 2.496 26 F HA 0.235 4.762 4.527 -0.000 0.000 0.341 26 F C -0.220 175.632 175.800 0.086 0.000 1.134 26 F CA -0.720 57.319 58.000 0.065 0.000 0.968 26 F CB 0.790 39.822 39.000 0.053 0.000 1.205 26 F HN 0.260 nan 8.300 nan 0.000 0.436 27 D N 4.552 124.660 120.400 -0.487 0.000 2.737 27 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 27 D C 1.316 177.569 176.300 -0.080 0.000 1.155 27 D CA 1.916 55.713 54.000 -0.339 0.000 0.667 27 D CB -1.104 39.415 40.800 -0.468 0.000 1.060 27 D HN 1.264 nan 8.370 nan 0.000 0.427 28 G N -0.960 107.833 108.800 -0.013 0.000 2.199 28 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 28 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 28 G C -0.156 174.818 174.900 0.124 0.000 0.982 28 G CA 0.301 45.437 45.100 0.060 0.000 0.632 28 G HN 0.455 nan 8.290 nan 0.000 0.529 29 D N 0.809 121.302 120.400 0.155 0.000 2.192 29 D HA 0.405 5.045 4.640 -0.000 0.000 0.246 29 D C 0.197 176.631 176.300 0.223 0.000 1.042 29 D CA -0.362 53.752 54.000 0.191 0.000 0.847 29 D CB 1.538 42.477 40.800 0.232 0.000 1.186 29 D HN 0.464 nan 8.370 nan 0.000 0.461 30 E N 2.382 122.705 120.200 0.205 0.000 2.366 30 E HA 0.040 4.390 4.350 -0.000 0.000 0.266 30 E C 0.624 177.406 176.600 0.305 0.000 1.015 30 E CA -0.184 56.343 56.400 0.211 0.000 0.906 30 E CB 0.635 30.456 29.700 0.203 0.000 0.979 30 E HN 0.435 nan 8.360 nan 0.000 0.443 31 I N 4.983 125.703 120.570 0.250 0.000 2.400 31 I HA 0.046 4.216 4.170 -0.000 0.000 0.248 31 I C 0.423 176.869 176.117 0.549 0.000 1.109 31 I CA 0.569 62.078 61.300 0.349 0.000 1.425 31 I CB -0.026 38.127 38.000 0.255 0.000 1.094 31 I HN 0.523 nan 8.210 nan 0.000 0.425 32 F N -0.735 119.323 119.950 0.180 0.000 3.031 32 F HA 0.440 4.967 4.527 -0.000 0.000 0.326 32 F C -1.208 174.611 175.800 0.031 0.000 1.143 32 F CA -1.333 56.650 58.000 -0.029 0.000 0.871 32 F CB 0.706 39.416 39.000 -0.483 0.000 1.377 32 F HN -0.020 nan 8.300 nan 0.000 0.462 33 H N -0.833 118.384 119.070 0.246 0.000 3.017 33 H HA 0.758 5.314 4.556 -0.000 0.000 0.346 33 H C -2.193 173.308 175.328 0.288 0.000 1.286 33 H CA -1.117 55.044 56.048 0.188 0.000 1.120 33 H CB 1.414 31.230 29.762 0.090 0.000 1.860 33 H HN 0.710 nan 8.280 nan 0.000 0.542 34 V N 1.791 121.956 119.914 0.417 0.000 2.394 34 V HA 0.054 4.174 4.120 -0.000 0.000 0.282 34 V C 0.241 176.479 176.094 0.239 0.000 1.031 34 V CA -0.480 61.962 62.300 0.236 0.000 0.881 34 V CB 1.253 33.197 31.823 0.203 0.000 0.982 34 V HN 0.752 nan 8.190 nan 0.000 0.451 35 D N 4.335 124.815 120.400 0.133 0.000 2.338 35 D HA 0.107 4.747 4.640 -0.000 0.000 0.255 35 D C 0.699 177.053 176.300 0.091 0.000 1.237 35 D CA -0.196 53.885 54.000 0.135 0.000 0.883 35 D CB 1.472 42.318 40.800 0.076 0.000 1.087 35 D HN 0.439 nan 8.370 nan 0.000 0.485 36 M N 3.458 123.114 119.600 0.093 0.000 2.557 36 M HA 0.011 4.491 4.480 -0.000 0.000 0.259 36 M C 1.636 177.967 176.300 0.051 0.000 1.086 36 M CA 0.694 56.034 55.300 0.067 0.000 1.096 36 M CB 0.165 32.805 32.600 0.067 0.000 1.424 36 M HN 0.552 nan 8.290 nan 0.000 0.488 37 A N -0.729 122.121 122.820 0.051 0.000 1.901 37 A HA 0.019 4.339 4.320 -0.000 0.000 0.210 37 A C 1.991 179.594 177.584 0.031 0.000 1.208 37 A CA 0.753 52.814 52.037 0.041 0.000 0.644 37 A CB -0.132 18.893 19.000 0.042 0.000 0.863 37 A HN 0.375 nan 8.150 nan 0.000 0.454 38 K N -0.006 120.413 120.400 0.032 0.000 2.418 38 K HA 0.054 4.374 4.320 -0.000 0.000 0.195 38 K C -0.498 176.108 176.600 0.011 0.000 1.035 38 K CA 0.359 56.659 56.287 0.020 0.000 1.003 38 K CB 0.010 32.523 32.500 0.021 0.000 0.793 38 K HN 0.400 nan 8.250 nan 0.000 0.494 39 K N 1.917 122.325 120.400 0.014 0.000 3.257 39 K HA -0.221 4.099 4.320 -0.000 0.000 0.270 39 K C -0.859 175.732 176.600 -0.014 0.000 0.984 39 K CA 1.007 57.294 56.287 0.000 0.000 0.739 39 K CB -1.755 30.741 32.500 -0.007 0.000 1.351 39 K HN 0.534 nan 8.250 nan 0.000 0.463 40 E N -1.461 118.731 120.200 -0.014 0.000 2.429 40 E HA 0.417 4.767 4.350 -0.000 0.000 0.276 40 E C -0.936 175.618 176.600 -0.077 0.000 0.953 40 E CA -1.244 55.133 56.400 -0.038 0.000 0.787 40 E CB 1.357 31.041 29.700 -0.026 0.000 1.307 40 E HN -0.025 nan 8.360 nan 0.000 0.458 41 T N 1.082 115.542 114.554 -0.156 0.000 2.832 41 T HA 0.306 4.656 4.350 -0.000 0.000 0.296 41 T C -0.359 174.070 174.700 -0.452 0.000 0.968 41 T CA -0.605 61.265 62.100 -0.383 0.000 1.107 41 T CB 0.899 69.362 68.868 -0.675 0.000 0.916 41 T HN 0.421 nan 8.240 nan 0.000 0.517 42 V N 4.225 123.844 119.914 -0.492 0.000 2.326 42 V HA 0.562 4.682 4.120 -0.000 0.000 0.281 42 V C -1.211 174.674 176.094 -0.347 0.000 1.015 42 V CA -1.180 60.886 62.300 -0.391 0.000 0.823 42 V CB 0.167 31.761 31.823 -0.382 0.000 1.009 42 V HN 0.873 nan 8.190 nan 0.000 0.436 43 W N 4.788 126.085 121.300 -0.004 0.000 2.238 43 W HA 0.555 5.215 4.660 -0.000 0.000 0.321 43 W C 1.518 178.092 176.519 0.090 0.000 1.293 43 W CA -0.445 56.977 57.345 0.128 0.000 1.204 43 W CB 0.820 30.349 29.460 0.115 0.000 1.167 43 W HN 0.657 nan 8.180 nan 0.000 0.553 44 R N 1.957 122.706 120.500 0.415 0.000 2.091 44 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 44 R C 0.031 176.343 176.300 0.021 0.000 1.136 44 R CA 1.549 57.791 56.100 0.236 0.000 0.959 44 R CB -0.469 30.026 30.300 0.324 0.000 0.856 44 R HN 0.543 nan 8.270 nan 0.000 0.437 45 L N 0.676 121.768 121.223 -0.218 0.000 2.333 45 L HA 0.279 4.619 4.340 -0.000 0.000 0.280 45 L C 1.113 177.724 176.870 -0.431 0.000 1.004 45 L CA -0.545 53.979 54.840 -0.527 0.000 0.820 45 L CB 1.841 43.253 42.059 -1.079 0.000 1.247 45 L HN 0.243 nan 8.230 nan 0.000 0.416 46 E N 2.562 122.607 120.200 -0.257 0.000 2.136 46 E HA -0.312 4.038 4.350 -0.000 0.000 0.208 46 E C 1.408 177.801 176.600 -0.345 0.000 1.035 46 E CA 2.656 58.932 56.400 -0.208 0.000 0.838 46 E CB 0.236 29.832 29.700 -0.173 0.000 0.748 46 E HN 0.826 nan 8.360 nan 0.000 0.459 47 E N -0.403 119.541 120.200 -0.428 0.000 2.130 47 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 47 E C 1.965 178.133 176.600 -0.719 0.000 0.998 47 E CA 1.313 57.375 56.400 -0.564 0.000 0.806 47 E CB -0.553 28.932 29.700 -0.358 0.000 0.738 47 E HN 0.288 nan 8.360 nan 0.000 0.459 48 F N 1.817 121.471 119.950 -0.492 0.000 2.126 48 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 48 F C 2.687 177.774 175.800 -1.188 0.000 1.096 48 F CA 1.141 58.800 58.000 -0.568 0.000 1.255 48 F CB -1.401 37.485 39.000 -0.190 0.000 0.997 48 F HN 0.157 nan 8.300 nan 0.000 0.479 49 G N -0.549 107.488 108.800 -1.272 0.000 2.527 49 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 49 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 49 G C 1.860 176.283 174.900 -0.794 0.000 1.117 49 G CA 0.378 44.528 45.100 -1.584 0.000 0.759 49 G HN 0.299 nan 8.290 nan 0.000 0.556 50 R N -1.125 118.926 120.500 -0.748 0.000 2.189 50 R HA 0.167 4.507 4.340 -0.000 0.000 0.203 50 R C 1.321 177.404 176.300 -0.362 0.000 1.012 50 R CA 0.254 56.020 56.100 -0.557 0.000 1.015 50 R CB 0.005 29.909 30.300 -0.659 0.000 0.938 50 R HN 0.379 nan 8.270 nan 0.000 0.472 51 F N -0.091 119.708 119.950 -0.250 0.000 2.749 51 F HA 0.416 4.943 4.527 -0.000 0.000 0.300 51 F C 0.747 176.417 175.800 -0.218 0.000 1.103 51 F CA -0.725 57.161 58.000 -0.189 0.000 1.342 51 F CB 0.237 39.154 39.000 -0.139 0.000 1.098 51 F HN -0.109 nan 8.300 nan 0.000 0.586 52 A N -0.666 122.027 122.820 -0.212 0.000 2.581 52 A HA 0.766 5.086 4.320 -0.000 0.000 0.290 52 A C -0.584 176.907 177.584 -0.156 0.000 1.119 52 A CA -0.043 51.896 52.037 -0.162 0.000 0.670 52 A CB 0.992 19.919 19.000 -0.122 0.000 1.280 52 A HN 0.061 nan 8.150 nan 0.000 0.425 53 S N -0.807 114.965 115.700 0.121 0.000 2.638 53 S HA 0.902 5.372 4.470 -0.000 0.000 0.274 53 S C -1.248 173.547 174.600 0.326 0.000 1.157 53 S CA -0.550 57.816 58.200 0.277 0.000 0.826 53 S CB 1.677 64.939 63.200 0.102 0.000 1.139 53 S HN 2.050 nan 8.310 nan 0.000 0.474 54 F N 0.454 120.401 119.950 -0.004 0.000 2.654 54 F HA 0.477 5.004 4.527 -0.000 0.000 0.314 54 F C -1.451 174.234 175.800 -0.191 0.000 1.116 54 F CA -0.475 57.401 58.000 -0.207 0.000 1.017 54 F CB 1.692 40.307 39.000 -0.643 0.000 1.285 54 F HN 0.626 nan 8.300 nan 0.000 0.448 55 E N 4.767 124.301 120.200 -1.111 0.000 1.893 55 E HA 0.342 4.692 4.350 -0.000 0.000 0.269 55 E C 0.849 176.982 176.600 -0.777 0.000 1.129 55 E CA 0.332 56.294 56.400 -0.731 0.000 0.904 55 E CB 1.097 30.488 29.700 -0.516 0.000 1.077 55 E HN 0.755 nan 8.360 nan 0.000 0.407 56 A N 3.984 126.597 122.820 -0.345 0.000 1.892 56 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 56 A C 1.863 179.358 177.584 -0.147 0.000 1.188 56 A CA 1.307 53.281 52.037 -0.105 0.000 0.631 56 A CB -0.179 18.789 19.000 -0.053 0.000 0.822 56 A HN 0.438 nan 8.150 nan 0.000 0.447 57 Q N -0.779 118.925 119.800 -0.160 0.000 2.197 57 Q HA -0.192 4.148 4.340 -0.000 0.000 0.207 57 Q C 2.127 178.041 176.000 -0.144 0.000 0.984 57 Q CA 1.593 57.322 55.803 -0.124 0.000 0.869 57 Q CB -0.906 27.769 28.738 -0.106 0.000 0.906 57 Q HN 0.717 nan 8.270 nan 0.000 0.426 58 G N 0.539 109.211 108.800 -0.214 0.000 2.448 58 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 58 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 58 G C 1.516 176.300 174.900 -0.193 0.000 1.127 58 G CA 0.903 45.896 45.100 -0.178 0.000 0.766 58 G HN 0.451 nan 8.290 nan 0.000 0.552 59 A N 0.525 123.128 122.820 -0.362 0.000 1.968 59 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 59 A C 2.229 179.680 177.584 -0.221 0.000 1.169 59 A CA 0.715 52.307 52.037 -0.742 0.000 0.638 59 A CB -0.191 18.093 19.000 -1.194 0.000 0.812 59 A HN 0.273 nan 8.150 nan 0.000 0.446 60 L N -0.718 120.432 121.223 -0.123 0.000 2.201 60 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 60 L C 2.831 179.702 176.870 0.001 0.000 1.105 60 L CA 1.738 56.562 54.840 -0.026 0.000 0.775 60 L CB -1.603 40.442 42.059 -0.024 0.000 0.913 60 L HN 0.472 nan 8.230 nan 0.000 0.440 61 A N 0.091 122.903 122.820 -0.013 0.000 1.874 61 A HA -0.159 4.160 4.320 -0.000 0.000 0.214 61 A C 2.101 179.715 177.584 0.049 0.000 1.189 61 A CA 1.332 53.376 52.037 0.012 0.000 0.615 61 A CB -0.412 18.590 19.000 0.003 0.000 0.830 61 A HN 0.350 nan 8.150 nan 0.000 0.443 62 N N 0.319 119.070 118.700 0.084 0.000 2.120 62 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 62 N C 1.501 177.103 175.510 0.154 0.000 1.024 62 N CA 1.240 54.384 53.050 0.156 0.000 0.852 62 N CB -0.331 38.339 38.487 0.304 0.000 1.003 62 N HN 0.331 nan 8.380 nan 0.000 0.424 63 I N 1.075 121.744 120.570 0.165 0.000 2.264 63 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 63 I C 2.106 178.281 176.117 0.096 0.000 1.111 63 I CA 0.839 62.245 61.300 0.177 0.000 1.382 63 I CB -1.386 36.728 38.000 0.191 0.000 1.060 63 I HN 0.058 nan 8.210 nan 0.000 0.418 64 A N 0.318 123.171 122.820 0.054 0.000 1.877 64 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 64 A C 2.539 180.107 177.584 -0.026 0.000 1.186 64 A CA 1.790 53.826 52.037 -0.001 0.000 0.620 64 A CB -0.945 18.059 19.000 0.007 0.000 0.822 64 A HN 0.240 nan 8.150 nan 0.000 0.443 65 V N 0.756 120.677 119.914 0.012 0.000 2.295 65 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 65 V C 2.218 178.310 176.094 -0.003 0.000 1.049 65 V CA 2.321 64.626 62.300 0.008 0.000 1.024 65 V CB -0.880 30.965 31.823 0.036 0.000 0.648 65 V HN 0.514 nan 8.190 nan 0.000 0.447 66 D N -0.034 120.384 120.400 0.029 0.000 2.116 66 D HA -0.234 4.405 4.640 -0.000 0.000 0.193 66 D C 2.121 178.391 176.300 -0.049 0.000 0.998 66 D CA 1.828 55.854 54.000 0.043 0.000 0.836 66 D CB -0.245 40.636 40.800 0.135 0.000 0.951 66 D HN 0.456 nan 8.370 nan 0.000 0.449 67 K N 0.669 120.940 120.400 -0.214 0.000 2.002 67 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 67 K C 2.103 178.556 176.600 -0.244 0.000 1.048 67 K CA 1.462 57.448 56.287 -0.502 0.000 0.930 67 K CB -0.162 31.807 32.500 -0.886 0.000 0.714 67 K HN 0.028 nan 8.250 nan 0.000 0.438 68 A N 1.610 124.336 122.820 -0.158 0.000 1.917 68 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 68 A C 1.839 179.386 177.584 -0.062 0.000 1.182 68 A CA 2.108 54.091 52.037 -0.089 0.000 0.633 68 A CB -0.806 18.160 19.000 -0.056 0.000 0.819 68 A HN 0.442 nan 8.150 nan 0.000 0.448 69 N N -0.426 118.245 118.700 -0.049 0.000 2.142 69 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 69 N C 1.579 177.071 175.510 -0.030 0.000 1.023 69 N CA 1.406 54.439 53.050 -0.028 0.000 0.852 69 N CB -0.592 37.890 38.487 -0.008 0.000 0.998 69 N HN 0.442 nan 8.380 nan 0.000 0.424 70 L N 2.106 123.310 121.223 -0.032 0.000 2.012 70 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 70 L C 1.861 178.714 176.870 -0.027 0.000 1.073 70 L CA 1.786 56.621 54.840 -0.009 0.000 0.748 70 L CB -0.600 41.474 42.059 0.026 0.000 0.891 70 L HN 0.098 nan 8.230 nan 0.000 0.431 71 E N -0.071 120.104 120.200 -0.043 0.000 2.077 71 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 71 E C 2.286 178.857 176.600 -0.048 0.000 0.989 71 E CA 1.410 57.792 56.400 -0.030 0.000 0.800 71 E CB -0.304 29.380 29.700 -0.028 0.000 0.746 71 E HN 0.489 nan 8.360 nan 0.000 0.452 72 I N 0.998 121.538 120.570 -0.049 0.000 2.202 72 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 72 I C 2.404 178.469 176.117 -0.085 0.000 1.091 72 I CA 1.064 62.331 61.300 -0.056 0.000 1.368 72 I CB -0.927 37.049 38.000 -0.040 0.000 1.058 72 I HN 0.114 nan 8.210 nan 0.000 0.410 73 M N 0.243 119.797 119.600 -0.076 0.000 2.132 73 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 73 M C 2.368 178.581 176.300 -0.145 0.000 1.065 73 M CA 1.547 56.794 55.300 -0.089 0.000 1.122 73 M CB -1.628 30.938 32.600 -0.057 0.000 1.365 73 M HN 0.222 nan 8.290 nan 0.000 0.411 74 T N 0.610 115.073 114.554 -0.152 0.000 2.635 74 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 74 T C 1.880 176.250 174.700 -0.551 0.000 1.040 74 T CA 1.997 63.954 62.100 -0.239 0.000 1.156 74 T CB -0.269 68.517 68.868 -0.136 0.000 0.863 74 T HN 0.379 nan 8.240 nan 0.000 0.430 75 K N 1.088 121.155 120.400 -0.555 0.000 2.063 75 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 75 K C 2.389 178.730 176.600 -0.433 0.000 1.048 75 K CA 1.393 57.249 56.287 -0.719 0.000 0.928 75 K CB -0.104 32.253 32.500 -0.238 0.000 0.713 75 K HN 0.367 nan 8.250 nan 0.000 0.442 76 R N 0.382 120.736 120.500 -0.243 0.000 2.313 76 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 76 R C 1.163 177.384 176.300 -0.131 0.000 0.958 76 R CA 1.244 57.257 56.100 -0.144 0.000 1.047 76 R CB 0.008 30.255 30.300 -0.088 0.000 0.955 76 R HN 0.143 nan 8.270 nan 0.000 0.481 77 S N -0.429 115.163 115.700 -0.180 0.000 2.577 77 S HA 0.126 4.596 4.470 -0.000 0.000 0.219 77 S C -0.126 174.410 174.600 -0.107 0.000 0.962 77 S CA -0.161 57.969 58.200 -0.118 0.000 0.921 77 S CB -0.247 62.889 63.200 -0.106 0.000 0.789 77 S HN 0.545 nan 8.310 nan 0.000 0.497 78 N N 0.908 119.510 118.700 -0.164 0.000 2.758 78 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 78 N C -1.123 174.449 175.510 0.104 0.000 1.076 78 N CA 0.725 53.770 53.050 -0.009 0.000 0.696 78 N CB -2.349 36.175 38.487 0.063 0.000 0.979 78 N HN 0.565 nan 8.380 nan 0.000 0.550 79 Y N -3.642 116.653 120.300 -0.008 0.000 3.168 79 Y HA -0.286 4.264 4.550 -0.000 0.000 0.207 79 Y C 0.295 176.188 175.900 -0.012 0.000 1.280 79 Y CA 0.899 58.993 58.100 -0.010 0.000 1.235 79 Y CB -2.546 35.906 38.460 -0.013 0.000 1.370 79 Y HN 0.144 nan 8.280 nan 0.000 0.537 80 T N 3.468 118.034 114.554 0.021 0.000 2.738 80 T HA 0.265 4.615 4.350 -0.000 0.000 0.293 80 T C -1.187 173.523 174.700 0.016 0.000 0.913 80 T CA -0.948 61.164 62.100 0.020 0.000 1.103 80 T CB 0.702 69.567 68.868 -0.005 0.000 0.880 80 T HN 0.205 nan 8.240 nan 0.000 0.526 81 P HA 0.339 nan 4.420 nan 0.000 0.274 81 P C -0.140 177.165 177.300 0.009 0.000 1.246 81 P CA -0.818 62.289 63.100 0.012 0.000 0.795 81 P CB 0.742 32.441 31.700 -0.002 0.000 1.006 82 I N 0.796 121.372 120.570 0.010 0.000 2.638 82 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 82 I C 0.028 176.167 176.117 0.036 0.000 1.088 82 I CA 0.021 61.337 61.300 0.026 0.000 1.397 82 I CB 0.217 38.241 38.000 0.041 0.000 1.414 82 I HN 0.258 nan 8.210 nan 0.000 0.566 83 T N 7.091 121.674 114.554 0.049 0.000 2.743 83 T HA 0.265 4.615 4.350 -0.000 0.000 0.293 83 T C 0.057 174.821 174.700 0.108 0.000 0.945 83 T CA -0.522 61.614 62.100 0.061 0.000 1.030 83 T CB -0.251 68.647 68.868 0.050 0.000 0.912 83 T HN 0.463 nan 8.240 nan 0.000 0.483 84 N N 2.798 121.581 118.700 0.139 0.000 2.447 84 N HA 0.106 4.846 4.740 -0.000 0.000 0.263 84 N C -0.623 175.029 175.510 0.236 0.000 1.226 84 N CA 0.039 53.239 53.050 0.250 0.000 0.906 84 N CB 0.879 39.531 38.487 0.275 0.000 1.060 84 N HN 0.283 nan 8.380 nan 0.000 0.468 85 V N 5.497 125.570 119.914 0.266 0.000 2.326 85 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 85 V C -1.882 174.259 176.094 0.078 0.000 1.015 85 V CA -1.709 60.679 62.300 0.147 0.000 0.823 85 V CB 1.606 33.487 31.823 0.097 0.000 1.009 85 V HN 0.542 nan 8.190 nan 0.000 0.436 86 P HA 0.142 nan 4.420 nan 0.000 0.267 86 P C -2.593 174.625 177.300 -0.136 0.000 1.200 86 P CA -0.868 62.169 63.100 -0.105 0.000 0.772 86 P CB 0.236 31.936 31.700 -0.000 0.000 0.855 87 P HA 0.235 nan 4.420 nan 0.000 0.277 87 P C -0.430 176.811 177.300 -0.097 0.000 1.240 87 P CA -0.141 62.866 63.100 -0.155 0.000 0.798 87 P CB 1.029 32.460 31.700 -0.449 0.000 0.979 88 E N 0.902 121.080 120.200 -0.036 0.000 2.115 88 E HA 0.336 4.686 4.350 -0.000 0.000 0.282 88 E C -0.839 175.732 176.600 -0.048 0.000 0.987 88 E CA -0.758 55.621 56.400 -0.034 0.000 0.797 88 E CB 1.000 30.692 29.700 -0.013 0.000 1.086 88 E HN 0.183 nan 8.360 nan 0.000 0.397 89 V N 3.636 123.513 119.914 -0.061 0.000 2.435 89 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 89 V C -0.010 176.082 176.094 -0.004 0.000 1.030 89 V CA -0.548 61.715 62.300 -0.063 0.000 0.881 89 V CB 1.882 33.634 31.823 -0.119 0.000 0.983 89 V HN 0.674 nan 8.190 nan 0.000 0.445 90 T N 3.354 117.944 114.554 0.060 0.000 2.909 90 T HA 0.686 5.036 4.350 -0.000 0.000 0.299 90 T C -0.850 174.011 174.700 0.268 0.000 1.073 90 T CA -0.524 61.646 62.100 0.117 0.000 0.999 90 T CB 2.088 70.964 68.868 0.013 0.000 1.098 90 T HN 0.364 nan 8.240 nan 0.000 0.477 91 V N 3.464 123.536 119.914 0.263 0.000 2.588 91 V HA 0.696 4.816 4.120 -0.000 0.000 0.304 91 V C -0.678 175.607 176.094 0.318 0.000 1.042 91 V CA -0.674 61.813 62.300 0.311 0.000 0.877 91 V CB 1.483 33.474 31.823 0.280 0.000 0.996 91 V HN 0.718 nan 8.190 nan 0.000 0.425 92 L N 2.650 124.059 121.223 0.309 0.000 2.502 92 L HA 0.734 5.074 4.340 -0.000 0.000 0.253 92 L C -0.007 176.901 176.870 0.063 0.000 1.070 92 L CA -0.733 54.251 54.840 0.239 0.000 0.871 92 L CB 2.968 45.234 42.059 0.345 0.000 1.487 92 L HN 0.739 nan 8.230 nan 0.000 0.408 93 T N -3.290 111.310 114.554 0.077 0.000 2.943 93 T HA 0.211 4.561 4.350 -0.000 0.000 0.284 93 T C 0.585 175.371 174.700 0.144 0.000 1.015 93 T CA -0.531 61.594 62.100 0.042 0.000 1.042 93 T CB 1.346 70.278 68.868 0.107 0.000 1.055 93 T HN 0.704 nan 8.240 nan 0.000 0.500 94 N N 0.707 119.479 118.700 0.120 0.000 2.381 94 N HA -0.003 4.737 4.740 -0.000 0.000 0.182 94 N C 0.405 175.979 175.510 0.107 0.000 1.025 94 N CA 0.705 53.829 53.050 0.123 0.000 0.888 94 N CB -0.133 38.397 38.487 0.070 0.000 0.965 94 N HN 0.850 nan 8.380 nan 0.000 0.438 95 S N -2.431 113.330 115.700 0.102 0.000 2.596 95 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 95 S C -3.232 171.440 174.600 0.120 0.000 1.155 95 S CA -1.492 56.765 58.200 0.095 0.000 0.827 95 S CB 1.443 64.679 63.200 0.059 0.000 1.130 95 S HN 0.022 nan 8.310 nan 0.000 0.467 96 P HA 0.033 nan 4.420 nan 0.000 0.258 96 P C 0.096 177.493 177.300 0.163 0.000 1.172 96 P CA 0.197 63.380 63.100 0.138 0.000 0.762 96 P CB 0.222 31.985 31.700 0.104 0.000 0.764 97 V N 4.621 124.685 119.914 0.249 0.000 2.637 97 V HA 0.088 4.208 4.120 -0.000 0.000 0.296 97 V C 0.161 176.446 176.094 0.318 0.000 1.046 97 V CA 0.366 62.856 62.300 0.317 0.000 1.066 97 V CB 0.239 32.410 31.823 0.580 0.000 0.968 97 V HN 0.510 nan 8.190 nan 0.000 0.483 98 E N 5.883 126.198 120.200 0.191 0.000 2.275 98 E HA 0.355 4.705 4.350 -0.000 0.000 0.270 98 E C -0.890 175.694 176.600 -0.028 0.000 0.882 98 E CA -0.786 55.690 56.400 0.127 0.000 0.758 98 E CB 2.144 31.883 29.700 0.064 0.000 1.195 98 E HN 0.661 nan 8.360 nan 0.000 0.419 99 L N 3.148 124.284 121.223 -0.145 0.000 2.601 99 L HA -0.045 4.295 4.340 -0.000 0.000 0.277 99 L C 1.285 178.059 176.870 -0.159 0.000 1.219 99 L CA 0.675 55.350 54.840 -0.274 0.000 0.915 99 L CB -0.264 41.609 42.059 -0.310 0.000 1.160 99 L HN 0.619 nan 8.230 nan 0.000 0.494 100 R N 0.196 120.597 120.500 -0.165 0.000 3.977 100 R HA -0.156 4.184 4.340 -0.000 0.000 0.428 100 R C -0.386 175.838 176.300 -0.127 0.000 1.079 100 R CA 0.897 56.921 56.100 -0.127 0.000 1.269 100 R CB -1.017 29.229 30.300 -0.090 0.000 1.856 100 R HN 0.602 nan 8.270 nan 0.000 0.551 101 E N 1.744 121.863 120.200 -0.136 0.000 2.044 101 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 101 E C -2.319 174.168 176.600 -0.188 0.000 1.031 101 E CA -2.170 54.158 56.400 -0.120 0.000 0.824 101 E CB 0.880 30.536 29.700 -0.074 0.000 1.076 101 E HN 0.024 nan 8.360 nan 0.000 0.395 102 P HA -0.137 nan 4.420 nan 0.000 0.259 102 P C -0.077 177.073 177.300 -0.250 0.000 1.155 102 P CA 0.820 63.782 63.100 -0.230 0.000 0.759 102 P CB 0.467 32.080 31.700 -0.144 0.000 0.753 103 N N 1.835 120.299 118.700 -0.393 0.000 3.157 103 N HA 0.566 5.306 4.740 -0.000 0.000 0.291 103 N C -1.841 173.594 175.510 -0.126 0.000 1.515 103 N CA -0.506 52.381 53.050 -0.272 0.000 0.807 103 N CB 1.874 40.164 38.487 -0.329 0.000 1.672 103 N HN -0.026 nan 8.380 nan 0.000 0.592 104 V N 1.390 121.347 119.914 0.072 0.000 2.760 104 V HA 0.483 4.603 4.120 -0.000 0.000 0.309 104 V C -0.375 175.726 176.094 0.011 0.000 1.077 104 V CA -0.734 61.621 62.300 0.092 0.000 0.910 104 V CB 2.075 33.900 31.823 0.003 0.000 1.008 104 V HN 0.473 nan 8.190 nan 0.000 0.424 105 L N 5.008 126.050 121.223 -0.302 0.000 2.265 105 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 105 L C -0.647 176.123 176.870 -0.168 0.000 1.058 105 L CA -0.228 54.279 54.840 -0.556 0.000 0.809 105 L CB 1.234 42.554 42.059 -1.232 0.000 1.179 105 L HN 0.502 nan 8.230 nan 0.000 0.429 106 I N 2.974 123.557 120.570 0.023 0.000 2.377 106 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 106 I C -0.302 175.823 176.117 0.013 0.000 0.987 106 I CA -0.361 60.941 61.300 0.004 0.000 1.185 106 I CB 1.888 39.787 38.000 -0.168 0.000 1.341 106 I HN 0.543 nan 8.210 nan 0.000 0.455 107 c N 7.586 126.131 118.600 -0.092 0.000 2.271 107 c HA 0.519 5.089 4.570 -0.000 0.000 0.323 107 c C -0.344 173.516 174.090 -0.384 0.000 1.245 107 c CA -0.739 55.478 56.329 -0.187 0.000 1.548 107 c CB -0.966 41.204 42.510 -0.566 0.000 2.214 107 c HN 0.588 nan 8.230 nan 0.000 0.477 108 F N 7.293 127.130 119.950 -0.188 0.000 2.413 108 F HA 0.466 4.993 4.527 -0.000 0.000 0.359 108 F C 0.576 176.199 175.800 -0.295 0.000 1.122 108 F CA -0.612 57.185 58.000 -0.338 0.000 1.160 108 F CB 0.452 39.314 39.000 -0.230 0.000 1.146 108 F HN 0.302 nan 8.300 nan 0.000 0.514 109 I N 3.440 123.890 120.570 -0.199 0.000 2.337 109 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 109 I C -0.339 175.823 176.117 0.074 0.000 1.041 109 I CA -0.345 60.863 61.300 -0.153 0.000 1.199 109 I CB 0.589 38.401 38.000 -0.313 0.000 1.370 109 I HN 0.505 nan 8.210 nan 0.000 0.470 110 D N 5.541 126.010 120.400 0.116 0.000 2.450 110 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 110 D C -0.251 176.191 176.300 0.236 0.000 1.020 110 D CA -0.438 53.674 54.000 0.186 0.000 1.010 110 D CB 1.799 42.629 40.800 0.049 0.000 1.342 110 D HN 0.323 nan 8.370 nan 0.000 0.530 111 K N 0.724 121.193 120.400 0.115 0.000 3.451 111 K HA -0.201 4.119 4.320 -0.000 0.000 0.273 111 K C -0.677 175.984 176.600 0.102 0.000 0.944 111 K CA 0.600 56.909 56.287 0.037 0.000 0.734 111 K CB -1.902 30.607 32.500 0.015 0.000 1.437 111 K HN 0.377 nan 8.250 nan 0.000 0.454 112 F N -2.672 117.271 119.950 -0.012 0.000 2.650 112 F HA 0.837 5.364 4.527 -0.000 0.000 0.320 112 F C -0.281 175.588 175.800 0.114 0.000 1.091 112 F CA -0.947 57.016 58.000 -0.061 0.000 0.962 112 F CB 2.462 41.301 39.000 -0.267 0.000 1.363 112 F HN -0.110 nan 8.300 nan 0.000 0.482 113 T N 1.706 116.415 114.554 0.259 0.000 3.003 113 T HA 0.398 4.748 4.350 -0.000 0.000 0.354 113 T C -3.256 171.696 174.700 0.420 0.000 1.651 113 T CA -1.041 61.223 62.100 0.273 0.000 1.103 113 T CB 1.849 70.825 68.868 0.180 0.000 1.450 113 T HN 0.656 nan 8.240 nan 0.000 0.484 114 P HA 0.309 nan 4.420 nan 0.000 0.272 114 P C -2.608 174.634 177.300 -0.098 0.000 1.240 114 P CA -1.372 61.775 63.100 0.079 0.000 0.791 114 P CB -0.250 31.510 31.700 0.100 0.000 0.978 115 P HA 0.071 nan 4.420 nan 0.000 0.238 115 P C -0.735 175.867 177.300 -1.163 0.000 1.729 115 P CA 0.358 62.585 63.100 -1.454 0.000 1.055 115 P CB -0.319 29.796 31.700 -2.641 0.000 1.980 116 V N 2.223 121.910 119.914 -0.378 0.000 2.655 116 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 116 V C -0.307 175.678 176.094 -0.181 0.000 1.082 116 V CA -0.750 61.390 62.300 -0.266 0.000 0.899 116 V CB 2.683 34.229 31.823 -0.462 0.000 1.014 116 V HN 0.141 nan 8.190 nan 0.000 0.429 117 V N 4.060 123.955 119.914 -0.032 0.000 3.147 117 V HA 0.652 4.772 4.120 -0.000 0.000 0.299 117 V C -1.659 174.337 176.094 -0.163 0.000 1.302 117 V CA -0.525 61.681 62.300 -0.156 0.000 1.015 117 V CB 2.823 34.540 31.823 -0.176 0.000 1.086 117 V HN 0.994 nan 8.190 nan 0.000 0.437 118 N N 3.022 121.580 118.700 -0.237 0.000 2.443 118 N HA 0.686 5.426 4.740 -0.000 0.000 0.269 118 N C -1.486 173.850 175.510 -0.290 0.000 0.985 118 N CA -0.244 52.681 53.050 -0.208 0.000 0.921 118 N CB 1.822 40.202 38.487 -0.179 0.000 1.195 118 N HN 0.482 nan 8.380 nan 0.000 0.492 119 V N 2.442 122.137 119.914 -0.366 0.000 2.555 119 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 119 V C -0.191 175.641 176.094 -0.436 0.000 1.038 119 V CA -0.468 61.481 62.300 -0.586 0.000 0.887 119 V CB 1.781 32.860 31.823 -1.241 0.000 0.991 119 V HN 0.700 nan 8.190 nan 0.000 0.434 120 T N 3.152 117.461 114.554 -0.410 0.000 2.971 120 T HA 0.425 4.775 4.350 -0.000 0.000 0.304 120 T C -1.147 173.418 174.700 -0.225 0.000 1.038 120 T CA -0.427 61.538 62.100 -0.224 0.000 1.007 120 T CB 1.106 69.907 68.868 -0.111 0.000 1.055 120 T HN 0.566 nan 8.240 nan 0.000 0.451 121 W N 2.779 124.055 121.300 -0.041 0.000 2.376 121 W HA 0.707 5.367 4.660 -0.000 0.000 0.322 121 W C -0.404 176.128 176.519 0.022 0.000 1.160 121 W CA -0.799 56.540 57.345 -0.010 0.000 1.218 121 W CB 0.820 30.287 29.460 0.011 0.000 1.205 121 W HN 0.275 nan 8.180 nan 0.000 0.559 122 L N 3.148 124.576 121.223 0.341 0.000 2.386 122 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 122 L C -0.220 176.751 176.870 0.169 0.000 0.993 122 L CA -1.216 53.734 54.840 0.184 0.000 0.819 122 L CB 2.179 44.282 42.059 0.073 0.000 1.294 122 L HN 0.359 nan 8.230 nan 0.000 0.414 123 R N 4.048 124.574 120.500 0.044 0.000 2.358 123 R HA 0.300 4.640 4.340 -0.000 0.000 0.309 123 R C -0.728 175.479 176.300 -0.155 0.000 1.026 123 R CA -0.358 55.630 56.100 -0.187 0.000 0.909 123 R CB 0.389 30.631 30.300 -0.097 0.000 1.153 123 R HN 0.757 nan 8.270 nan 0.000 0.515 124 N N 3.329 121.918 118.700 -0.186 0.000 2.708 124 N HA -0.184 4.556 4.740 -0.000 0.000 0.255 124 N C 0.560 176.038 175.510 -0.052 0.000 1.046 124 N CA 1.370 54.358 53.050 -0.104 0.000 0.715 124 N CB -1.109 37.325 38.487 -0.089 0.000 0.895 124 N HN 1.096 nan 8.380 nan 0.000 0.545 125 G N -1.107 107.667 108.800 -0.044 0.000 2.189 125 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.267 125 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.267 125 G C 0.123 175.020 174.900 -0.005 0.000 0.975 125 G CA 1.268 46.356 45.100 -0.019 0.000 0.644 125 G HN 0.572 nan 8.290 nan 0.000 0.537 126 K N 1.275 121.674 120.400 -0.002 0.000 2.207 126 K HA 0.511 4.831 4.320 -0.000 0.000 0.255 126 K C -2.450 174.175 176.600 0.042 0.000 0.941 126 K CA -2.151 54.146 56.287 0.016 0.000 0.825 126 K CB 2.566 35.073 32.500 0.011 0.000 1.119 126 K HN 0.002 nan 8.250 nan 0.000 0.430 127 P HA 0.040 nan 4.420 nan 0.000 0.276 127 P C -0.656 176.704 177.300 0.099 0.000 1.230 127 P CA -0.250 62.898 63.100 0.080 0.000 0.776 127 P CB 0.897 32.631 31.700 0.057 0.000 0.888 128 V N 3.477 123.482 119.914 0.151 0.000 2.630 128 V HA 0.358 4.478 4.120 -0.000 0.000 0.305 128 V C 1.136 177.314 176.094 0.140 0.000 1.046 128 V CA -0.023 62.361 62.300 0.139 0.000 0.934 128 V CB 1.372 33.289 31.823 0.156 0.000 1.003 128 V HN 0.611 nan 8.190 nan 0.000 0.451 129 T N 0.338 114.951 114.554 0.098 0.000 3.176 129 T HA 0.059 4.409 4.350 -0.000 0.000 0.259 129 T C 0.824 175.566 174.700 0.069 0.000 0.978 129 T CA 0.694 62.850 62.100 0.093 0.000 1.050 129 T CB 0.305 69.216 68.868 0.071 0.000 1.136 129 T HN 0.859 nan 8.240 nan 0.000 0.465 130 T N 0.888 115.472 114.554 0.050 0.000 2.905 130 T HA 0.354 4.704 4.350 -0.000 0.000 0.299 130 T C 1.626 176.337 174.700 0.018 0.000 1.024 130 T CA 0.665 62.785 62.100 0.032 0.000 1.151 130 T CB 0.329 69.213 68.868 0.027 0.000 0.987 130 T HN 0.696 nan 8.240 nan 0.000 0.535 131 G N 1.900 110.708 108.800 0.013 0.000 2.257 131 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 131 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 131 G C 0.384 175.288 174.900 0.006 0.000 0.984 131 G CA 0.455 45.554 45.100 -0.002 0.000 0.626 131 G HN 2.080 nan 8.290 nan 0.000 0.540 132 V N -0.199 119.736 119.914 0.035 0.000 2.963 132 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 132 V C 0.405 176.574 176.094 0.124 0.000 1.077 132 V CA 0.435 62.791 62.300 0.095 0.000 1.124 132 V CB 1.393 33.342 31.823 0.211 0.000 0.987 132 V HN 1.841 nan 8.190 nan 0.000 0.487 133 S N 2.136 117.946 115.700 0.184 0.000 2.607 133 S HA 0.826 5.296 4.470 -0.000 0.000 0.273 133 S C -0.939 173.743 174.600 0.137 0.000 1.148 133 S CA -0.349 57.938 58.200 0.144 0.000 0.833 133 S CB 2.213 65.485 63.200 0.121 0.000 1.130 133 S HN 1.402 nan 8.310 nan 0.000 0.470 134 E N -0.411 119.781 120.200 -0.014 0.000 2.430 134 E HA 0.647 4.997 4.350 -0.000 0.000 0.279 134 E C -0.852 175.673 176.600 -0.126 0.000 1.003 134 E CA -1.089 55.129 56.400 -0.304 0.000 0.801 134 E CB 1.401 30.543 29.700 -0.929 0.000 1.313 134 E HN 0.782 nan 8.360 nan 0.000 0.459 135 T N -1.780 112.690 114.554 -0.140 0.000 2.893 135 T HA 0.652 5.002 4.350 -0.000 0.000 0.279 135 T C 0.765 175.358 174.700 -0.179 0.000 0.991 135 T CA -0.176 61.909 62.100 -0.025 0.000 0.950 135 T CB 1.033 69.974 68.868 0.122 0.000 1.223 135 T HN 0.705 nan 8.240 nan 0.000 0.585 136 V N -2.048 117.763 119.914 -0.172 0.000 3.513 136 V HA 0.658 4.777 4.120 -0.000 0.000 0.297 136 V C -0.184 175.776 176.094 -0.224 0.000 1.058 136 V CA -1.424 60.695 62.300 -0.302 0.000 1.003 136 V CB -0.288 31.315 31.823 -0.366 0.000 1.236 136 V HN 0.742 nan 8.190 nan 0.000 0.436 137 F N 1.415 121.435 119.950 0.117 0.000 2.504 137 F HA 0.528 5.055 4.527 -0.000 0.000 0.369 137 F C 0.340 176.311 175.800 0.285 0.000 1.082 137 F CA -0.024 58.099 58.000 0.205 0.000 1.216 137 F CB 0.069 39.123 39.000 0.090 0.000 1.108 137 F HN 0.238 nan 8.300 nan 0.000 0.554 138 L N 5.871 127.342 121.223 0.415 0.000 2.325 138 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 138 L C -2.171 174.858 176.870 0.266 0.000 1.023 138 L CA -2.290 52.737 54.840 0.313 0.000 0.811 138 L CB 1.651 43.876 42.059 0.278 0.000 1.249 138 L HN 0.353 nan 8.230 nan 0.000 0.431 139 P HA 0.253 nan 4.420 nan 0.000 0.274 139 P C -1.126 176.110 177.300 -0.105 0.000 1.237 139 P CA -0.379 62.682 63.100 -0.065 0.000 0.793 139 P CB 1.147 32.822 31.700 -0.041 0.000 0.977 140 R N 0.269 120.638 120.500 -0.218 0.000 2.771 140 R HA 0.155 4.495 4.340 -0.000 0.000 0.274 140 R C 1.069 177.226 176.300 -0.237 0.000 0.987 140 R CA -0.588 55.400 56.100 -0.187 0.000 0.908 140 R CB 1.214 31.391 30.300 -0.205 0.000 1.213 140 R HN 0.341 nan 8.270 nan 0.000 0.468 141 E N 1.383 121.453 120.200 -0.217 0.000 2.130 141 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 141 E C 0.582 176.860 176.600 -0.537 0.000 0.998 141 E CA 2.272 58.497 56.400 -0.291 0.000 0.806 141 E CB 0.025 29.606 29.700 -0.197 0.000 0.738 141 E HN 0.638 nan 8.360 nan 0.000 0.459 142 D N -1.836 118.314 120.400 -0.418 0.000 2.336 142 D HA -0.058 4.582 4.640 -0.000 0.000 0.229 142 D C -0.196 175.851 176.300 -0.422 0.000 1.061 142 D CA 0.550 54.293 54.000 -0.428 0.000 0.875 142 D CB -0.649 40.018 40.800 -0.221 0.000 0.904 142 D HN 0.531 nan 8.370 nan 0.000 0.525 143 H N -2.143 116.776 119.070 -0.252 0.000 3.237 143 H HA -0.140 4.416 4.556 -0.000 0.000 0.231 143 H C -0.124 174.872 175.328 -0.554 0.000 1.148 143 H CA 0.324 56.152 56.048 -0.367 0.000 1.155 143 H CB -1.851 27.768 29.762 -0.239 0.000 1.210 143 H HN 0.245 nan 8.280 nan 0.000 0.317 144 L N -0.355 120.619 121.223 -0.416 0.000 2.544 144 L HA 0.590 4.930 4.340 -0.000 0.000 0.256 144 L C 0.415 176.845 176.870 -0.734 0.000 1.097 144 L CA -0.800 53.777 54.840 -0.437 0.000 0.812 144 L CB 0.452 42.381 42.059 -0.218 0.000 1.440 144 L HN -0.089 nan 8.230 nan 0.000 0.496 145 F N -1.082 118.543 119.950 -0.541 0.000 2.598 145 F HA 0.666 5.193 4.527 -0.000 0.000 0.327 145 F C -0.157 175.354 175.800 -0.482 0.000 1.057 145 F CA -0.822 56.857 58.000 -0.535 0.000 0.957 145 F CB 1.560 40.175 39.000 -0.641 0.000 1.278 145 F HN 0.277 nan 8.300 nan 0.000 0.484 146 R N 0.579 121.130 120.500 0.086 0.000 2.912 146 R HA 0.894 5.234 4.340 -0.000 0.000 0.262 146 R C -1.578 174.875 176.300 0.256 0.000 1.057 146 R CA -1.316 54.886 56.100 0.169 0.000 0.981 146 R CB 2.381 32.735 30.300 0.090 0.000 1.201 146 R HN 0.620 nan 8.270 nan 0.000 0.484 147 K N 0.820 121.266 120.400 0.077 0.000 2.598 147 K HA 0.428 4.748 4.320 -0.000 0.000 0.271 147 K C -1.909 174.542 176.600 -0.249 0.000 0.947 147 K CA -0.643 55.665 56.287 0.036 0.000 0.854 147 K CB 1.524 34.076 32.500 0.086 0.000 1.401 147 K HN 0.441 nan 8.250 nan 0.000 0.415 148 F N 1.657 121.515 119.950 -0.153 0.000 2.540 148 F HA 0.437 4.964 4.527 -0.000 0.000 0.317 148 F C -0.382 175.086 175.800 -0.553 0.000 1.104 148 F CA -0.535 57.221 58.000 -0.406 0.000 0.913 148 F CB 1.855 40.535 39.000 -0.535 0.000 1.170 148 F HN 0.470 nan 8.300 nan 0.000 0.450 149 H N 1.411 120.185 119.070 -0.494 0.000 2.538 149 H HA 0.590 5.146 4.556 -0.000 0.000 0.353 149 H C -1.413 173.817 175.328 -0.164 0.000 1.109 149 H CA -0.909 54.977 56.048 -0.271 0.000 1.192 149 H CB 1.479 31.073 29.762 -0.280 0.000 1.555 149 H HN 0.467 nan 8.280 nan 0.000 0.518 150 Y N 1.594 122.144 120.300 0.416 0.000 2.524 150 Y HA 0.465 5.015 4.550 -0.000 0.000 0.344 150 Y C -0.951 174.916 175.900 -0.055 0.000 1.012 150 Y CA -1.212 57.013 58.100 0.208 0.000 1.068 150 Y CB 1.885 40.360 38.460 0.025 0.000 1.249 150 Y HN 0.390 nan 8.280 nan 0.000 0.468 151 L N 4.788 125.779 121.223 -0.386 0.000 2.471 151 L HA 0.642 4.982 4.340 -0.000 0.000 0.263 151 L C -3.143 173.485 176.870 -0.404 0.000 0.985 151 L CA -2.339 52.061 54.840 -0.734 0.000 0.868 151 L CB 1.581 42.563 42.059 -1.795 0.000 1.203 151 L HN 0.250 nan 8.230 nan 0.000 0.429 152 P HA 0.389 nan 4.420 nan 0.000 0.271 152 P C -1.393 175.922 177.300 0.026 0.000 1.216 152 P CA 0.243 63.307 63.100 -0.059 0.000 0.771 152 P CB 0.451 32.114 31.700 -0.062 0.000 0.864 153 F N 2.018 121.826 119.950 -0.237 0.000 2.686 153 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 153 F C -2.332 173.414 175.800 -0.089 0.000 1.128 153 F CA -1.826 56.068 58.000 -0.176 0.000 0.946 153 F CB 0.688 39.498 39.000 -0.315 0.000 1.336 153 F HN 0.032 nan 8.300 nan 0.000 0.457 154 L N 4.102 125.229 121.223 -0.161 0.000 2.277 154 L HA 0.665 5.005 4.340 -0.000 0.000 0.284 154 L C -2.533 174.230 176.870 -0.177 0.000 1.028 154 L CA -2.159 52.528 54.840 -0.255 0.000 0.835 154 L CB 0.772 42.784 42.059 -0.078 0.000 1.215 154 L HN 0.441 nan 8.230 nan 0.000 0.425 155 P HA 0.197 nan 4.420 nan 0.000 0.267 155 P C -1.094 176.194 177.300 -0.020 0.000 1.195 155 P CA 0.138 63.209 63.100 -0.049 0.000 0.773 155 P CB 0.686 32.299 31.700 -0.144 0.000 0.837 156 S N -0.966 114.762 115.700 0.047 0.000 2.611 156 S HA 0.383 4.853 4.470 -0.000 0.000 0.268 156 S C 0.663 175.251 174.600 -0.019 0.000 1.156 156 S CA 0.047 58.222 58.200 -0.041 0.000 0.817 156 S CB 0.704 63.936 63.200 0.054 0.000 1.122 156 S HN 0.432 nan 8.310 nan 0.000 0.466 157 T N -1.174 113.366 114.554 -0.024 0.000 3.054 157 T HA 0.215 4.565 4.350 -0.000 0.000 0.259 157 T C 1.089 175.853 174.700 0.106 0.000 1.092 157 T CA 0.918 63.075 62.100 0.095 0.000 1.121 157 T CB -0.481 68.439 68.868 0.086 0.000 0.912 157 T HN 0.680 nan 8.240 nan 0.000 0.489 158 E N 1.420 121.660 120.200 0.068 0.000 2.051 158 E HA 0.029 4.379 4.350 -0.000 0.000 0.189 158 E C 0.210 176.836 176.600 0.043 0.000 0.979 158 E CA 0.470 56.899 56.400 0.049 0.000 0.803 158 E CB -0.050 29.666 29.700 0.027 0.000 0.761 158 E HN 0.502 nan 8.360 nan 0.000 0.451 159 D N 1.129 121.557 120.400 0.046 0.000 2.449 159 D HA 0.059 4.699 4.640 -0.000 0.000 0.236 159 D C -0.217 176.071 176.300 -0.020 0.000 1.149 159 D CA 0.376 54.350 54.000 -0.043 0.000 0.878 159 D CB 1.347 42.107 40.800 -0.066 0.000 1.198 159 D HN -0.064 nan 8.370 nan 0.000 0.446 160 V N -0.185 119.631 119.914 -0.162 0.000 2.569 160 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 160 V C -1.203 174.767 176.094 -0.206 0.000 1.044 160 V CA -0.960 61.321 62.300 -0.032 0.000 0.874 160 V CB 0.704 32.573 31.823 0.077 0.000 1.002 160 V HN 0.322 nan 8.190 nan 0.000 0.424 161 Y N 1.558 121.925 120.300 0.112 0.000 2.534 161 Y HA 0.798 5.348 4.550 -0.000 0.000 0.329 161 Y C 0.236 176.136 175.900 -0.000 0.000 1.154 161 Y CA -0.571 57.582 58.100 0.087 0.000 1.192 161 Y CB 1.831 40.375 38.460 0.141 0.000 1.275 161 Y HN 0.662 nan 8.280 nan 0.000 0.491 162 D N 0.281 120.826 120.400 0.241 0.000 2.947 162 D HA 0.165 4.805 4.640 -0.000 0.000 0.224 162 D C -1.616 174.761 176.300 0.130 0.000 1.230 162 D CA -0.346 53.714 54.000 0.099 0.000 0.871 162 D CB 2.499 43.274 40.800 -0.041 0.000 1.671 162 D HN 0.544 nan 8.370 nan 0.000 0.507 163 c N 3.290 121.873 118.600 -0.029 0.000 2.239 163 c HA 0.444 5.014 4.570 -0.000 0.000 0.325 163 c C 0.351 174.265 174.090 -0.294 0.000 1.231 163 c CA -0.569 55.526 56.329 -0.391 0.000 1.652 163 c CB -0.593 41.569 42.510 -0.579 0.000 2.284 163 c HN 0.510 nan 8.230 nan 0.000 0.499 164 R N 5.187 125.508 120.500 -0.298 0.000 2.207 164 R HA 0.646 4.986 4.340 -0.000 0.000 0.334 164 R C -1.359 174.767 176.300 -0.290 0.000 1.013 164 R CA -0.247 55.720 56.100 -0.222 0.000 0.858 164 R CB 0.794 31.006 30.300 -0.147 0.000 1.094 164 R HN 0.673 nan 8.270 nan 0.000 0.457 165 V N 4.437 124.196 119.914 -0.259 0.000 2.448 165 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 165 V C -0.413 175.553 176.094 -0.213 0.000 1.025 165 V CA -0.752 61.374 62.300 -0.290 0.000 0.859 165 V CB 1.805 33.428 31.823 -0.333 0.000 0.988 165 V HN 0.808 nan 8.190 nan 0.000 0.431 166 E N 3.702 123.771 120.200 -0.218 0.000 2.171 166 E HA 0.567 4.917 4.350 -0.000 0.000 0.271 166 E C -1.187 175.296 176.600 -0.195 0.000 0.916 166 E CA -0.607 55.688 56.400 -0.175 0.000 0.774 166 E CB 2.075 31.674 29.700 -0.169 0.000 1.128 166 E HN 0.724 nan 8.360 nan 0.000 0.403 167 H N 2.893 121.792 119.070 -0.285 0.000 3.085 167 H HA 0.030 4.586 4.556 -0.000 0.000 0.356 167 H C -0.113 175.102 175.328 -0.188 0.000 1.178 167 H CA -0.604 55.233 56.048 -0.350 0.000 1.214 167 H CB 0.756 30.342 29.762 -0.292 0.000 1.881 167 H HN 0.695 nan 8.280 nan 0.000 0.538 168 W N 2.807 123.845 121.300 -0.437 0.000 2.321 168 W HA -0.110 4.550 4.660 -0.000 0.000 0.285 168 W C 1.898 178.415 176.519 -0.004 0.000 1.213 168 W CA 1.680 58.898 57.345 -0.213 0.000 1.205 168 W CB -1.182 28.120 29.460 -0.263 0.000 1.134 168 W HN 0.776 nan 8.180 nan 0.000 0.549 169 G N -0.102 108.979 108.800 0.469 0.000 2.534 169 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 169 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 169 G C 0.562 175.592 174.900 0.217 0.000 1.128 169 G CA -0.063 45.276 45.100 0.398 0.000 0.784 169 G HN 0.026 nan 8.290 nan 0.000 0.542 170 L N 1.099 122.432 121.223 0.184 0.000 2.272 170 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 170 L C 0.305 177.215 176.870 0.067 0.000 1.032 170 L CA -0.888 54.001 54.840 0.082 0.000 0.810 170 L CB 1.763 43.842 42.059 0.033 0.000 1.205 170 L HN -0.083 nan 8.230 nan 0.000 0.422 171 D N 1.771 122.202 120.400 0.051 0.000 2.265 171 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 171 D C 0.296 176.614 176.300 0.029 0.000 0.977 171 D CA 1.351 55.376 54.000 0.043 0.000 0.871 171 D CB 0.369 41.188 40.800 0.032 0.000 0.925 171 D HN 0.563 nan 8.370 nan 0.000 0.485 172 E N -1.446 118.764 120.200 0.017 0.000 2.407 172 E HA 0.275 4.625 4.350 -0.000 0.000 0.279 172 E C -2.690 173.901 176.600 -0.016 0.000 1.012 172 E CA -1.830 54.571 56.400 0.002 0.000 0.800 172 E CB 2.265 31.967 29.700 0.002 0.000 1.276 172 E HN -0.236 nan 8.360 nan 0.000 0.452 173 P HA -0.077 nan 4.420 nan 0.000 0.261 173 P C -1.110 176.160 177.300 -0.051 0.000 1.173 173 P CA 0.041 63.109 63.100 -0.052 0.000 0.760 173 P CB 0.246 31.915 31.700 -0.051 0.000 0.783 174 L N 5.412 126.591 121.223 -0.074 0.000 2.272 174 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 174 L C -1.252 175.573 176.870 -0.076 0.000 1.032 174 L CA -0.356 54.444 54.840 -0.066 0.000 0.810 174 L CB 0.541 42.551 42.059 -0.082 0.000 1.205 174 L HN 0.123 nan 8.230 nan 0.000 0.422 175 L N 6.113 127.311 121.223 -0.041 0.000 2.298 175 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 175 L C -0.294 176.582 176.870 0.010 0.000 1.013 175 L CA -0.273 54.547 54.840 -0.033 0.000 0.824 175 L CB 1.212 43.262 42.059 -0.015 0.000 1.221 175 L HN 0.419 nan 8.230 nan 0.000 0.418 176 K N 2.785 123.187 120.400 0.003 0.000 2.234 176 K HA 0.346 4.666 4.320 -0.000 0.000 0.277 176 K C -0.398 176.295 176.600 0.155 0.000 1.038 176 K CA -0.528 55.805 56.287 0.076 0.000 0.888 176 K CB 1.005 33.535 32.500 0.051 0.000 1.091 176 K HN 0.416 nan 8.250 nan 0.000 0.467 177 H N 1.498 120.641 119.070 0.122 0.000 2.511 177 H HA 0.249 4.805 4.556 -0.000 0.000 0.346 177 H C -0.981 174.502 175.328 0.259 0.000 1.128 177 H CA 0.012 56.157 56.048 0.160 0.000 1.342 177 H CB 0.845 30.655 29.762 0.080 0.000 1.470 177 H HN 0.641 nan 8.280 nan 0.000 0.546 178 W N 4.903 126.402 121.300 0.332 0.000 3.615 178 W HA 0.257 4.917 4.660 -0.000 0.000 0.319 178 W C -1.536 175.182 176.519 0.333 0.000 1.172 178 W CA -0.444 57.070 57.345 0.282 0.000 1.240 178 W CB 0.911 30.480 29.460 0.182 0.000 1.313 178 W HN 0.691 nan 8.180 nan 0.000 0.487 179 E N 4.440 124.252 120.200 -0.647 0.000 2.449 179 E HA 0.477 4.827 4.350 -0.000 0.000 0.278 179 E C -1.398 174.597 176.600 -1.008 0.000 0.992 179 E CA -1.032 55.085 56.400 -0.471 0.000 0.807 179 E CB 2.188 31.846 29.700 -0.069 0.000 1.350 179 E HN 0.221 nan 8.360 nan 0.000 0.462 180 F N 0.000 119.643 119.950 -0.512 0.000 2.286 180 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 180 F CA 0.000 57.829 58.000 -0.285 0.000 1.383 180 F CB 0.000 39.019 39.000 0.032 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574