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 1zgl_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 LLKHWEFD 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 0.000 176.382 176.600 -0.364 0.000 1.382 4 E CA 0.000 56.294 56.400 -0.177 0.000 0.976 4 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 5 H N -0.734 118.292 119.070 -0.074 0.000 3.222 5 H HA 0.509 5.065 4.556 -0.000 0.000 0.315 5 H C -1.628 173.654 175.328 -0.078 0.000 1.116 5 H CA -0.210 55.769 56.048 -0.115 0.000 1.511 5 H CB 1.270 31.047 29.762 0.025 0.000 2.059 5 H HN 0.261 nan 8.280 nan 0.000 0.420 6 V N 4.714 124.596 119.914 -0.053 0.000 2.680 6 V HA 0.430 4.549 4.120 -0.001 0.000 0.309 6 V C 0.023 176.172 176.094 0.093 0.000 1.052 6 V CA -0.773 61.535 62.300 0.012 0.000 0.908 6 V CB 2.821 34.620 31.823 -0.040 0.000 1.001 6 V HN 0.502 nan 8.190 nan 0.000 0.431 7 I N 5.037 125.696 120.570 0.149 0.000 2.411 7 I HA 0.494 4.663 4.170 -0.001 0.000 0.284 7 I C -0.466 175.664 176.117 0.021 0.000 1.012 7 I CA -0.127 61.290 61.300 0.196 0.000 1.119 7 I CB 1.484 39.620 38.000 0.225 0.000 1.261 7 I HN 0.473 nan 8.210 nan 0.000 0.448 8 I N 5.399 125.947 120.570 -0.036 0.000 2.441 8 I HA 0.313 4.482 4.170 -0.001 0.000 0.295 8 I C 0.199 176.080 176.117 -0.394 0.000 0.994 8 I CA -0.677 60.521 61.300 -0.170 0.000 1.144 8 I CB 2.112 40.044 38.000 -0.113 0.000 1.314 8 I HN 0.469 nan 8.210 nan 0.000 0.445 9 Q N 5.452 124.926 119.800 -0.544 0.000 2.430 9 Q HA 0.608 4.948 4.340 -0.001 0.000 0.245 9 Q C -1.125 174.573 176.000 -0.503 0.000 1.021 9 Q CA -0.631 54.680 55.803 -0.820 0.000 0.867 9 Q CB 1.399 29.615 28.738 -0.870 0.000 1.210 9 Q HN 0.800 nan 8.270 nan 0.000 0.487 10 A N 4.698 127.271 122.820 -0.411 0.000 2.288 10 A HA 0.575 4.895 4.320 -0.001 0.000 0.320 10 A C -0.979 176.433 177.584 -0.287 0.000 1.217 10 A CA -0.571 51.322 52.037 -0.240 0.000 0.840 10 A CB 0.696 19.642 19.000 -0.090 0.000 1.179 10 A HN 0.830 nan 8.150 nan 0.000 0.504 11 E N 1.235 121.321 120.200 -0.191 0.000 2.308 11 E HA 0.721 5.071 4.350 -0.001 0.000 0.275 11 E C -1.232 175.413 176.600 0.074 0.000 0.890 11 E CA -0.690 55.614 56.400 -0.161 0.000 0.754 11 E CB 1.841 31.379 29.700 -0.269 0.000 1.207 11 E HN 0.788 nan 8.360 nan 0.000 0.426 12 F N 0.349 120.345 119.950 0.077 0.000 2.645 12 F HA 0.716 5.243 4.527 -0.001 0.000 0.310 12 F C -2.110 173.764 175.800 0.123 0.000 1.102 12 F CA -1.348 56.714 58.000 0.103 0.000 0.952 12 F CB 1.398 40.474 39.000 0.126 0.000 1.326 12 F HN 0.556 nan 8.300 nan 0.000 0.456 13 Y N 2.768 123.255 120.300 0.312 0.000 2.477 13 Y HA 0.775 5.325 4.550 -0.001 0.000 0.347 13 Y C -2.124 173.936 175.900 0.268 0.000 0.981 13 Y CA -1.339 56.878 58.100 0.194 0.000 1.033 13 Y CB 1.992 40.504 38.460 0.087 0.000 1.245 13 Y HN 0.950 nan 8.280 nan 0.000 0.455 14 L N 5.837 126.788 121.223 -0.454 0.000 2.386 14 L HA 0.595 4.934 4.340 -0.001 0.000 0.271 14 L C -1.796 174.903 176.870 -0.284 0.000 0.993 14 L CA -0.487 54.225 54.840 -0.214 0.000 0.819 14 L CB 1.739 43.716 42.059 -0.138 0.000 1.294 14 L HN 0.715 nan 8.230 nan 0.000 0.414 15 N N 4.594 123.279 118.700 -0.025 0.000 2.314 15 N HA 0.603 5.342 4.740 -0.001 0.000 0.304 15 N C -2.066 173.437 175.510 -0.012 0.000 1.073 15 N CA -1.123 51.954 53.050 0.045 0.000 0.822 15 N CB 2.071 40.644 38.487 0.143 0.000 1.280 15 N HN 0.494 nan 8.380 nan 0.000 0.489 16 P HA 0.174 nan 4.420 nan 0.000 0.255 16 P C -0.368 176.936 177.300 0.007 0.000 1.248 16 P CA 0.253 63.360 63.100 0.011 0.000 0.807 16 P CB 0.590 32.288 31.700 -0.004 0.000 1.150 17 D N 0.975 121.369 120.400 -0.011 0.000 2.228 17 D HA -0.160 4.479 4.640 -0.001 0.000 0.203 17 D C 0.788 177.070 176.300 -0.030 0.000 0.988 17 D CA 0.952 54.954 54.000 0.004 0.000 0.864 17 D CB -0.277 40.541 40.800 0.030 0.000 0.928 17 D HN 0.058 nan 8.370 nan 0.000 0.469 18 Q N -1.509 118.229 119.800 -0.104 0.000 2.493 18 Q HA -0.139 4.201 4.340 -0.001 0.000 0.260 18 Q C -0.631 175.212 176.000 -0.262 0.000 0.873 18 Q CA 0.586 56.322 55.803 -0.112 0.000 1.150 18 Q CB -2.674 26.102 28.738 0.063 0.000 1.393 18 Q HN 0.292 nan 8.270 nan 0.000 0.607 19 S N -0.186 115.314 115.700 -0.333 0.000 2.562 19 S HA 0.771 5.241 4.470 -0.001 0.000 0.275 19 S C 0.616 175.000 174.600 -0.359 0.000 1.281 19 S CA 0.078 58.146 58.200 -0.220 0.000 1.045 19 S CB 1.924 65.084 63.200 -0.067 0.000 0.962 19 S HN 0.464 nan 8.310 nan 0.000 0.503 20 G N 0.846 109.484 108.800 -0.270 0.000 2.659 20 G HA2 0.632 4.591 3.960 -0.001 0.000 0.296 20 G HA3 0.632 4.591 3.960 -0.001 0.000 0.296 20 G C -1.783 172.800 174.900 -0.529 0.000 1.369 20 G CA -0.552 44.323 45.100 -0.375 0.000 0.937 20 G HN 0.584 nan 8.290 nan 0.000 0.485 21 E N 0.079 119.781 120.200 -0.830 0.000 2.321 21 E HA 0.495 4.844 4.350 -0.001 0.000 0.278 21 E C -2.150 174.312 176.600 -0.230 0.000 0.902 21 E CA -0.727 55.349 56.400 -0.539 0.000 0.758 21 E CB 2.465 31.743 29.700 -0.704 0.000 1.213 21 E HN 0.266 nan 8.360 nan 0.000 0.426 22 F N 6.026 125.871 119.950 -0.174 0.000 2.499 22 F HA 0.531 5.057 4.527 -0.001 0.000 0.333 22 F C -1.305 174.410 175.800 -0.141 0.000 1.138 22 F CA -0.566 57.377 58.000 -0.095 0.000 0.945 22 F CB 1.032 40.019 39.000 -0.022 0.000 1.181 22 F HN 0.491 nan 8.300 nan 0.000 0.435 23 M N 4.672 124.240 119.600 -0.052 0.000 2.520 23 M HA 0.574 5.054 4.480 -0.001 0.000 0.280 23 M C -2.369 173.904 176.300 -0.046 0.000 1.232 23 M CA -0.797 54.450 55.300 -0.088 0.000 0.892 23 M CB 1.412 34.027 32.600 0.024 0.000 1.728 23 M HN 0.186 nan 8.290 nan 0.000 0.475 24 F N 1.884 121.613 119.950 -0.368 0.000 2.415 24 F HA 0.558 5.084 4.527 -0.001 0.000 0.348 24 F C 0.026 175.884 175.800 0.097 0.000 1.119 24 F CA -0.468 57.503 58.000 -0.048 0.000 1.069 24 F CB 0.997 40.143 39.000 0.244 0.000 1.124 24 F HN 0.743 nan 8.300 nan 0.000 0.472 25 D N 4.093 124.606 120.400 0.189 0.000 2.256 25 D HA 0.157 4.797 4.640 -0.001 0.000 0.240 25 D C -1.588 174.872 176.300 0.268 0.000 1.062 25 D CA -0.273 53.847 54.000 0.201 0.000 0.832 25 D CB 1.198 42.052 40.800 0.091 0.000 1.135 25 D HN 0.278 nan 8.370 nan 0.000 0.484 26 F N 3.579 123.601 119.950 0.120 0.000 2.402 26 F HA 0.224 4.751 4.527 -0.001 0.000 0.355 26 F C 0.083 175.929 175.800 0.077 0.000 1.123 26 F CA -0.914 57.143 58.000 0.095 0.000 1.021 26 F CB 0.490 39.539 39.000 0.082 0.000 1.160 26 F HN 0.339 nan 8.300 nan 0.000 0.451 27 D N 5.407 125.561 120.400 -0.411 0.000 2.894 27 D HA -0.207 4.433 4.640 -0.001 0.000 0.216 27 D C 1.273 177.491 176.300 -0.136 0.000 1.245 27 D CA 1.663 55.448 54.000 -0.358 0.000 0.728 27 D CB -0.503 39.948 40.800 -0.581 0.000 0.924 27 D HN 1.161 nan 8.370 nan 0.000 0.395 28 G N 1.022 109.795 108.800 -0.046 0.000 2.550 28 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.233 28 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.233 28 G C 0.108 175.056 174.900 0.080 0.000 1.170 28 G CA 0.551 45.663 45.100 0.020 0.000 0.693 28 G HN 0.528 nan 8.290 nan 0.000 0.512 29 D N 1.373 121.835 120.400 0.103 0.000 2.225 29 D HA 0.415 5.055 4.640 -0.001 0.000 0.249 29 D C 0.264 176.696 176.300 0.219 0.000 1.052 29 D CA -0.274 53.812 54.000 0.144 0.000 0.909 29 D CB 1.431 42.323 40.800 0.155 0.000 1.186 29 D HN 0.532 nan 8.370 nan 0.000 0.431 30 E N 2.247 122.578 120.200 0.220 0.000 2.217 30 E HA 0.057 4.406 4.350 -0.001 0.000 0.279 30 E C 0.750 177.581 176.600 0.385 0.000 1.068 30 E CA -0.326 56.235 56.400 0.269 0.000 0.882 30 E CB 0.504 30.340 29.700 0.226 0.000 1.039 30 E HN 0.410 nan 8.360 nan 0.000 0.418 31 I N 4.911 125.754 120.570 0.456 0.000 2.286 31 I HA -0.039 4.131 4.170 -0.001 0.000 0.245 31 I C 0.523 177.124 176.117 0.807 0.000 1.104 31 I CA 0.724 62.386 61.300 0.602 0.000 1.397 31 I CB -0.262 38.091 38.000 0.589 0.000 1.072 31 I HN 0.483 nan 8.210 nan 0.000 0.417 32 F N -0.231 119.836 119.950 0.196 0.000 2.878 32 F HA 0.446 4.973 4.527 -0.000 0.000 0.322 32 F C -0.890 174.894 175.800 -0.027 0.000 1.154 32 F CA -1.665 56.299 58.000 -0.059 0.000 0.896 32 F CB 0.515 39.185 39.000 -0.550 0.000 1.313 32 F HN 0.035 nan 8.300 nan 0.000 0.451 33 H N -0.557 118.348 119.070 -0.275 0.000 2.941 33 H HA 0.892 5.448 4.556 -0.000 0.000 0.344 33 H C -2.009 173.187 175.328 -0.220 0.000 1.235 33 H CA -1.369 54.493 56.048 -0.309 0.000 1.149 33 H CB 1.830 31.549 29.762 -0.072 0.000 1.885 33 H HN 0.673 nan 8.280 nan 0.000 0.558 34 V N 1.551 121.602 119.914 0.228 0.000 2.459 34 V HA 0.051 4.170 4.120 -0.001 0.000 0.295 34 V C -0.035 176.222 176.094 0.271 0.000 1.029 34 V CA -0.626 61.785 62.300 0.184 0.000 0.874 34 V CB 1.377 33.236 31.823 0.061 0.000 0.985 34 V HN 0.770 nan 8.190 nan 0.000 0.438 35 D N 5.635 126.165 120.400 0.216 0.000 2.359 35 D HA 0.075 4.714 4.640 -0.001 0.000 0.250 35 D C 1.112 177.462 176.300 0.083 0.000 1.264 35 D CA -0.336 53.761 54.000 0.161 0.000 0.911 35 D CB 1.113 41.996 40.800 0.137 0.000 1.056 35 D HN 0.345 nan 8.370 nan 0.000 0.499 36 M N 2.835 122.469 119.600 0.058 0.000 2.346 36 M HA -0.149 4.331 4.480 -0.001 0.000 0.263 36 M C 1.683 178.006 176.300 0.040 0.000 1.064 36 M CA 0.707 56.031 55.300 0.041 0.000 1.083 36 M CB -0.968 31.651 32.600 0.032 0.000 1.399 36 M HN 0.490 nan 8.290 nan 0.000 0.435 37 A N 0.256 123.103 122.820 0.044 0.000 1.849 37 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 37 A C 2.243 179.848 177.584 0.035 0.000 1.269 37 A CA 1.036 53.097 52.037 0.039 0.000 0.605 37 A CB -0.484 18.542 19.000 0.043 0.000 0.937 37 A HN 0.339 nan 8.150 nan 0.000 0.461 38 K N -0.967 119.457 120.400 0.041 0.000 2.209 38 K HA -0.016 4.304 4.320 -0.001 0.000 0.204 38 K C 0.778 177.394 176.600 0.027 0.000 1.048 38 K CA 1.382 57.690 56.287 0.034 0.000 0.940 38 K CB -0.333 32.192 32.500 0.041 0.000 0.729 38 K HN 0.560 nan 8.250 nan 0.000 0.451 39 K N -0.619 119.799 120.400 0.030 0.000 3.162 39 K HA -0.204 4.116 4.320 -0.001 0.000 0.268 39 K C -0.320 176.288 176.600 0.014 0.000 1.062 39 K CA 1.723 58.020 56.287 0.017 0.000 0.769 39 K CB -2.881 29.622 32.500 0.004 0.000 1.274 39 K HN 0.636 nan 8.250 nan 0.000 0.478 40 E N -0.500 119.718 120.200 0.029 0.000 2.393 40 E HA 0.859 5.209 4.350 -0.001 0.000 0.265 40 E C 0.189 176.809 176.600 0.032 0.000 0.941 40 E CA -0.002 56.414 56.400 0.025 0.000 0.801 40 E CB 0.947 30.663 29.700 0.026 0.000 1.313 40 E HN 1.084 nan 8.360 nan 0.000 0.435 41 T N -0.137 114.419 114.554 0.002 0.000 2.837 41 T HA 0.565 4.915 4.350 -0.001 0.000 0.285 41 T C -0.347 174.225 174.700 -0.212 0.000 0.984 41 T CA -0.545 61.512 62.100 -0.073 0.000 1.049 41 T CB 1.120 69.894 68.868 -0.157 0.000 0.947 41 T HN 0.475 nan 8.240 nan 0.000 0.472 42 V N 3.063 122.796 119.914 -0.303 0.000 2.349 42 V HA 0.295 4.415 4.120 -0.001 0.000 0.284 42 V C -0.854 175.065 176.094 -0.291 0.000 1.014 42 V CA -1.194 60.912 62.300 -0.324 0.000 0.826 42 V CB 0.569 32.116 31.823 -0.460 0.000 1.009 42 V HN 0.895 nan 8.190 nan 0.000 0.431 43 W N 3.777 125.083 121.300 0.011 0.000 2.238 43 W HA 0.442 5.102 4.660 -0.000 0.000 0.321 43 W C 1.501 177.999 176.519 -0.036 0.000 1.293 43 W CA -0.538 56.849 57.345 0.070 0.000 1.204 43 W CB 0.659 30.160 29.460 0.068 0.000 1.167 43 W HN 0.491 nan 8.180 nan 0.000 0.553 44 R N 1.931 122.601 120.500 0.283 0.000 2.105 44 R HA -0.035 4.305 4.340 -0.001 0.000 0.239 44 R C -0.085 176.143 176.300 -0.120 0.000 1.135 44 R CA 1.523 57.682 56.100 0.098 0.000 0.967 44 R CB -0.393 30.029 30.300 0.204 0.000 0.861 44 R HN 0.529 nan 8.270 nan 0.000 0.442 45 L N -0.498 120.440 121.223 -0.475 0.000 2.404 45 L HA 0.389 4.728 4.340 -0.001 0.000 0.272 45 L C 1.115 177.674 176.870 -0.519 0.000 0.980 45 L CA -0.100 54.352 54.840 -0.647 0.000 0.836 45 L CB 1.802 43.193 42.059 -1.113 0.000 1.238 45 L HN 0.165 nan 8.230 nan 0.000 0.408 46 E N 1.900 121.970 120.200 -0.216 0.000 2.394 46 E HA -0.236 4.114 4.350 -0.001 0.000 0.202 46 E C 1.700 178.220 176.600 -0.133 0.000 1.029 46 E CA 1.941 58.281 56.400 -0.101 0.000 0.855 46 E CB -0.558 29.113 29.700 -0.047 0.000 0.770 46 E HN 0.867 nan 8.360 nan 0.000 0.527 47 E N 0.019 120.109 120.200 -0.182 0.000 2.028 47 E HA -0.019 4.331 4.350 -0.001 0.000 0.190 47 E C 1.869 178.529 176.600 0.101 0.000 0.984 47 E CA 1.010 57.405 56.400 -0.009 0.000 0.800 47 E CB -0.820 28.945 29.700 0.110 0.000 0.758 47 E HN 0.597 nan 8.360 nan 0.000 0.448 48 F N 1.409 121.249 119.950 -0.184 0.000 2.082 48 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 48 F C 2.812 178.001 175.800 -1.019 0.000 1.091 48 F CA 1.142 58.827 58.000 -0.525 0.000 1.230 48 F CB -1.560 37.028 39.000 -0.687 0.000 0.983 48 F HN 0.332 nan 8.300 nan 0.000 0.485 49 G N -0.999 107.102 108.800 -1.166 0.000 2.537 49 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.220 49 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.220 49 G C 1.789 176.497 174.900 -0.321 0.000 1.111 49 G CA 0.411 44.931 45.100 -0.967 0.000 0.748 49 G HN 0.134 nan 8.290 nan 0.000 0.564 50 R N -0.948 119.401 120.500 -0.251 0.000 2.334 50 R HA 0.284 4.623 4.340 -0.001 0.000 0.216 50 R C 0.773 176.869 176.300 -0.341 0.000 0.905 50 R CA -0.067 55.885 56.100 -0.246 0.000 1.064 50 R CB -0.147 29.988 30.300 -0.275 0.000 1.046 50 R HN 0.468 nan 8.270 nan 0.000 0.508 51 F N -1.435 118.358 119.950 -0.262 0.000 2.667 51 F HA 0.408 4.934 4.527 -0.001 0.000 0.288 51 F C 0.736 176.401 175.800 -0.226 0.000 1.086 51 F CA 0.140 58.003 58.000 -0.228 0.000 1.297 51 F CB 0.536 39.376 39.000 -0.266 0.000 1.059 51 F HN -0.128 nan 8.300 nan 0.000 0.624 52 A N -0.664 122.089 122.820 -0.112 0.000 2.609 52 A HA 0.783 5.103 4.320 -0.001 0.000 0.291 52 A C -0.913 176.745 177.584 0.123 0.000 1.096 52 A CA -0.471 51.533 52.037 -0.054 0.000 0.684 52 A CB 0.977 19.927 19.000 -0.084 0.000 1.282 52 A HN -0.042 nan 8.150 nan 0.000 0.412 53 S N -0.674 115.166 115.700 0.233 0.000 2.697 53 S HA 0.880 5.349 4.470 -0.001 0.000 0.289 53 S C -1.355 173.367 174.600 0.202 0.000 1.149 53 S CA -0.472 57.934 58.200 0.344 0.000 0.850 53 S CB 1.544 64.850 63.200 0.176 0.000 1.151 53 S HN 1.221 nan 8.310 nan 0.000 0.491 54 F N 1.151 121.034 119.950 -0.111 0.000 2.569 54 F HA 0.469 4.995 4.527 -0.001 0.000 0.312 54 F C 1.034 176.773 175.800 -0.102 0.000 1.109 54 F CA -1.004 56.876 58.000 -0.200 0.000 0.919 54 F CB 1.490 40.265 39.000 -0.375 0.000 1.211 54 F HN 0.617 nan 8.300 nan 0.000 0.446 55 E N 3.586 123.307 120.200 -0.798 0.000 2.097 55 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 55 E C 1.803 178.076 176.600 -0.546 0.000 1.000 55 E CA 2.039 58.080 56.400 -0.598 0.000 0.804 55 E CB -0.283 29.065 29.700 -0.587 0.000 0.740 55 E HN 0.884 nan 8.360 nan 0.000 0.454 56 A N 0.193 122.477 122.820 -0.893 0.000 1.467 56 A HA -0.456 3.864 4.320 -0.001 0.000 0.224 56 A C 1.837 179.294 177.584 -0.212 0.000 0.419 56 A CA 2.369 54.250 52.037 -0.260 0.000 1.100 56 A CB -1.810 17.174 19.000 -0.027 0.000 1.463 56 A HN 0.385 nan 8.150 nan 0.000 0.719 57 Q N -0.774 118.909 119.800 -0.194 0.000 2.135 57 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 57 Q C 1.952 177.870 176.000 -0.136 0.000 0.981 57 Q CA 2.029 57.755 55.803 -0.129 0.000 0.856 57 Q CB -0.461 28.215 28.738 -0.104 0.000 0.902 57 Q HN 1.039 nan 8.270 nan 0.000 0.425 58 G N -0.943 107.740 108.800 -0.196 0.000 2.813 58 G HA2 0.040 4.000 3.960 -0.001 0.000 0.209 58 G HA3 0.040 4.000 3.960 -0.001 0.000 0.209 58 G C 1.138 175.959 174.900 -0.133 0.000 1.150 58 G CA 0.502 45.516 45.100 -0.143 0.000 0.785 58 G HN 0.398 nan 8.290 nan 0.000 0.535 59 A N 0.478 123.165 122.820 -0.223 0.000 2.016 59 A HA 0.260 4.580 4.320 -0.001 0.000 0.217 59 A C 2.184 179.692 177.584 -0.126 0.000 1.162 59 A CA 0.406 52.237 52.037 -0.344 0.000 0.662 59 A CB -0.165 18.459 19.000 -0.626 0.000 0.812 59 A HN 0.341 nan 8.150 nan 0.000 0.450 60 L N -0.859 120.321 121.223 -0.072 0.000 2.376 60 L HA -0.101 4.239 4.340 -0.001 0.000 0.219 60 L C 2.864 179.745 176.870 0.018 0.000 1.133 60 L CA 0.705 55.541 54.840 -0.007 0.000 0.816 60 L CB -0.402 41.649 42.059 -0.013 0.000 0.933 60 L HN 0.417 nan 8.230 nan 0.000 0.449 61 A N 0.407 123.233 122.820 0.011 0.000 1.929 61 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 61 A C 2.000 179.619 177.584 0.059 0.000 1.176 61 A CA 1.684 53.735 52.037 0.024 0.000 0.628 61 A CB -0.493 18.518 19.000 0.017 0.000 0.816 61 A HN 0.385 nan 8.150 nan 0.000 0.444 62 N N 0.311 119.078 118.700 0.112 0.000 2.043 62 N HA -0.139 4.601 4.740 -0.001 0.000 0.193 62 N C 1.493 177.096 175.510 0.155 0.000 1.037 62 N CA 1.757 54.924 53.050 0.194 0.000 0.851 62 N CB -0.272 38.472 38.487 0.429 0.000 1.027 62 N HN 0.353 nan 8.380 nan 0.000 0.422 63 I N 1.027 121.690 120.570 0.156 0.000 2.208 63 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 63 I C 2.245 178.372 176.117 0.016 0.000 1.097 63 I CA 0.895 62.270 61.300 0.124 0.000 1.363 63 I CB -1.664 36.423 38.000 0.144 0.000 1.051 63 I HN 0.103 nan 8.210 nan 0.000 0.413 64 A N 1.084 123.905 122.820 0.001 0.000 1.859 64 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 64 A C 2.544 180.086 177.584 -0.071 0.000 1.198 64 A CA 2.682 54.688 52.037 -0.052 0.000 0.629 64 A CB -1.171 17.818 19.000 -0.019 0.000 0.830 64 A HN 0.237 nan 8.150 nan 0.000 0.446 65 V N 0.734 120.636 119.914 -0.020 0.000 2.219 65 V HA -0.354 3.766 4.120 -0.001 0.000 0.248 65 V C 2.235 178.303 176.094 -0.044 0.000 1.053 65 V CA 2.491 64.781 62.300 -0.017 0.000 1.009 65 V CB -1.287 30.547 31.823 0.019 0.000 0.636 65 V HN 0.553 nan 8.190 nan 0.000 0.445 66 D N 0.505 120.895 120.400 -0.017 0.000 2.242 66 D HA -0.292 4.348 4.640 -0.001 0.000 0.190 66 D C 2.307 178.527 176.300 -0.132 0.000 1.012 66 D CA 2.702 56.695 54.000 -0.012 0.000 0.875 66 D CB -0.491 40.356 40.800 0.079 0.000 0.922 66 D HN 0.587 nan 8.370 nan 0.000 0.448 67 K N 0.725 120.898 120.400 -0.378 0.000 2.063 67 K HA 0.037 4.357 4.320 -0.001 0.000 0.208 67 K C 2.252 178.698 176.600 -0.256 0.000 1.048 67 K CA 1.944 57.846 56.287 -0.643 0.000 0.928 67 K CB -1.102 30.915 32.500 -0.805 0.000 0.713 67 K HN 0.298 nan 8.250 nan 0.000 0.442 68 A N 0.943 123.667 122.820 -0.161 0.000 1.969 68 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 68 A C 2.243 179.798 177.584 -0.048 0.000 1.169 68 A CA 1.944 53.931 52.037 -0.082 0.000 0.635 68 A CB -0.449 18.515 19.000 -0.059 0.000 0.810 68 A HN 0.643 nan 8.150 nan 0.000 0.445 69 N N -0.717 117.958 118.700 -0.042 0.000 2.250 69 N HA -0.062 4.678 4.740 -0.001 0.000 0.181 69 N C 1.530 177.040 175.510 0.001 0.000 1.017 69 N CA 0.899 53.941 53.050 -0.013 0.000 0.866 69 N CB -0.214 38.274 38.487 0.000 0.000 0.985 69 N HN 0.334 nan 8.380 nan 0.000 0.429 70 L N 1.500 122.729 121.223 0.010 0.000 2.012 70 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 70 L C 1.957 178.850 176.870 0.038 0.000 1.073 70 L CA 1.810 56.682 54.840 0.053 0.000 0.748 70 L CB -0.890 41.245 42.059 0.127 0.000 0.891 70 L HN 0.241 nan 8.230 nan 0.000 0.431 71 E N -0.422 119.789 120.200 0.019 0.000 2.023 71 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 71 E C 2.225 178.835 176.600 0.017 0.000 1.003 71 E CA 2.040 58.456 56.400 0.026 0.000 0.809 71 E CB -0.190 29.516 29.700 0.010 0.000 0.755 71 E HN 0.599 nan 8.360 nan 0.000 0.449 72 I N 0.440 121.010 120.570 0.000 0.000 2.208 72 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 72 I C 2.451 178.551 176.117 -0.027 0.000 1.097 72 I CA 0.809 62.102 61.300 -0.011 0.000 1.363 72 I CB -0.468 37.524 38.000 -0.014 0.000 1.051 72 I HN 0.274 nan 8.210 nan 0.000 0.413 73 M N 0.528 120.116 119.600 -0.019 0.000 2.086 73 M HA -0.137 4.343 4.480 -0.001 0.000 0.261 73 M C 2.469 178.739 176.300 -0.049 0.000 1.067 73 M CA 1.881 57.162 55.300 -0.031 0.000 1.116 73 M CB -1.803 30.790 32.600 -0.013 0.000 1.348 73 M HN 0.224 nan 8.290 nan 0.000 0.407 74 T N 0.370 114.912 114.554 -0.020 0.000 2.699 74 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 74 T C 1.952 176.576 174.700 -0.127 0.000 1.036 74 T CA 1.748 63.840 62.100 -0.013 0.000 1.147 74 T CB -0.146 68.763 68.868 0.067 0.000 0.862 74 T HN 0.387 nan 8.240 nan 0.000 0.446 75 K N 0.778 121.095 120.400 -0.138 0.000 2.031 75 K HA -0.004 4.316 4.320 -0.001 0.000 0.205 75 K C 2.573 178.924 176.600 -0.415 0.000 1.049 75 K CA 0.794 56.851 56.287 -0.382 0.000 0.939 75 K CB -0.103 32.334 32.500 -0.104 0.000 0.717 75 K HN 0.099 nan 8.250 nan 0.000 0.438 76 R N 0.680 121.055 120.500 -0.207 0.000 2.117 76 R HA -0.137 4.202 4.340 -0.001 0.000 0.243 76 R C 2.092 178.288 176.300 -0.174 0.000 1.143 76 R CA 2.065 58.067 56.100 -0.162 0.000 0.968 76 R CB -0.273 29.971 30.300 -0.094 0.000 0.863 76 R HN 0.320 nan 8.270 nan 0.000 0.444 77 S N -0.381 115.212 115.700 -0.179 0.000 2.522 77 S HA -0.014 4.455 4.470 -0.001 0.000 0.227 77 S C 0.340 174.832 174.600 -0.180 0.000 0.986 77 S CA 0.694 58.810 58.200 -0.139 0.000 0.929 77 S CB 0.100 63.245 63.200 -0.093 0.000 0.769 77 S HN 0.508 nan 8.310 nan 0.000 0.529 78 N N 0.046 118.530 118.700 -0.359 0.000 2.989 78 N HA -0.176 4.564 4.740 -0.001 0.000 0.247 78 N C -0.635 174.718 175.510 -0.262 0.000 1.119 78 N CA 0.902 53.715 53.050 -0.396 0.000 0.755 78 N CB -2.228 36.185 38.487 -0.123 0.000 1.100 78 N HN 0.554 nan 8.380 nan 0.000 0.550 79 Y N -3.563 116.731 120.300 -0.010 0.000 4.881 79 Y HA -0.309 4.240 4.550 -0.001 0.000 0.241 79 Y C 1.060 176.950 175.900 -0.016 0.000 0.985 79 Y CA 1.020 59.112 58.100 -0.013 0.000 1.976 79 Y CB -2.840 35.612 38.460 -0.014 0.000 1.528 79 Y HN 0.402 nan 8.280 nan 0.000 0.581 80 T N 1.259 115.843 114.554 0.051 0.000 2.902 80 T HA 0.457 4.807 4.350 -0.001 0.000 0.301 80 T C -1.301 173.414 174.700 0.025 0.000 1.012 80 T CA -0.729 61.392 62.100 0.034 0.000 1.151 80 T CB 1.755 70.626 68.868 0.005 0.000 0.946 80 T HN 0.285 nan 8.240 nan 0.000 0.542 81 P HA 0.449 nan 4.420 nan 0.000 0.287 81 P C -0.186 177.111 177.300 -0.006 0.000 1.290 81 P CA -1.154 61.946 63.100 -0.000 0.000 0.889 81 P CB 0.944 32.634 31.700 -0.018 0.000 1.190 82 I N 1.158 121.723 120.570 -0.010 0.000 2.710 82 I HA -0.007 4.163 4.170 -0.001 0.000 0.286 82 I C 0.089 176.213 176.117 0.012 0.000 1.181 82 I CA 0.887 62.190 61.300 0.006 0.000 1.430 82 I CB 0.123 38.129 38.000 0.009 0.000 1.367 82 I HN 0.311 nan 8.210 nan 0.000 0.577 83 T N 8.053 122.628 114.554 0.034 0.000 2.794 83 T HA 0.197 4.547 4.350 -0.001 0.000 0.304 83 T C 0.250 175.004 174.700 0.091 0.000 0.973 83 T CA -0.606 61.522 62.100 0.047 0.000 0.972 83 T CB -0.343 68.551 68.868 0.043 0.000 0.952 83 T HN 0.474 nan 8.240 nan 0.000 0.509 84 N N 2.598 121.367 118.700 0.116 0.000 2.225 84 N HA -0.023 4.716 4.740 -0.001 0.000 0.257 84 N C -0.468 175.171 175.510 0.215 0.000 1.252 84 N CA 0.281 53.464 53.050 0.220 0.000 0.833 84 N CB 0.565 39.192 38.487 0.232 0.000 1.068 84 N HN 0.260 nan 8.380 nan 0.000 0.468 85 V N 4.475 124.551 119.914 0.270 0.000 2.407 85 V HA 0.270 4.389 4.120 -0.001 0.000 0.291 85 V C -1.964 174.224 176.094 0.157 0.000 1.018 85 V CA -1.660 60.745 62.300 0.176 0.000 0.842 85 V CB 1.906 33.811 31.823 0.136 0.000 0.996 85 V HN 0.580 nan 8.190 nan 0.000 0.426 86 P HA 0.179 nan 4.420 nan 0.000 0.267 86 P C -2.559 174.712 177.300 -0.048 0.000 1.205 86 P CA -0.883 62.242 63.100 0.043 0.000 0.765 86 P CB 0.477 32.217 31.700 0.066 0.000 0.828 87 P HA 0.221 nan 4.420 nan 0.000 0.274 87 P C -0.551 176.709 177.300 -0.067 0.000 1.256 87 P CA -0.082 62.937 63.100 -0.136 0.000 0.795 87 P CB 0.993 32.415 31.700 -0.463 0.000 1.038 88 E N 0.280 120.467 120.200 -0.022 0.000 2.182 88 E HA 0.383 4.733 4.350 -0.001 0.000 0.258 88 E C -1.144 175.434 176.600 -0.036 0.000 0.879 88 E CA -0.743 55.646 56.400 -0.019 0.000 0.754 88 E CB 1.117 30.819 29.700 0.004 0.000 1.162 88 E HN 0.111 nan 8.360 nan 0.000 0.419 89 V N 2.922 122.807 119.914 -0.049 0.000 2.630 89 V HA 0.601 4.720 4.120 -0.001 0.000 0.305 89 V C 0.075 176.157 176.094 -0.020 0.000 1.046 89 V CA -0.586 61.679 62.300 -0.058 0.000 0.934 89 V CB 1.753 33.520 31.823 -0.093 0.000 1.003 89 V HN 0.825 nan 8.190 nan 0.000 0.451 90 T N 0.547 115.093 114.554 -0.014 0.000 2.993 90 T HA 0.720 5.070 4.350 -0.001 0.000 0.312 90 T C -1.100 173.630 174.700 0.051 0.000 1.115 90 T CA -0.612 61.503 62.100 0.026 0.000 1.027 90 T CB 1.498 70.383 68.868 0.028 0.000 1.116 90 T HN 0.342 nan 8.240 nan 0.000 0.464 91 V N 4.646 124.617 119.914 0.094 0.000 2.547 91 V HA 0.850 4.970 4.120 -0.001 0.000 0.299 91 V C 0.131 176.296 176.094 0.118 0.000 1.040 91 V CA -0.834 61.547 62.300 0.135 0.000 0.913 91 V CB 1.106 33.049 31.823 0.200 0.000 0.992 91 V HN 1.087 nan 8.190 nan 0.000 0.449 92 L N 1.461 122.725 121.223 0.068 0.000 2.630 92 L HA 0.905 5.244 4.340 -0.001 0.000 0.258 92 L C -0.754 176.054 176.870 -0.103 0.000 1.072 92 L CA -0.716 54.132 54.840 0.014 0.000 0.885 92 L CB 2.441 44.536 42.059 0.060 0.000 1.502 92 L HN 0.512 nan 8.230 nan 0.000 0.406 93 T N -0.606 113.878 114.554 -0.116 0.000 2.829 93 T HA 0.221 4.571 4.350 -0.001 0.000 0.280 93 T C 0.498 175.114 174.700 -0.139 0.000 0.999 93 T CA -0.405 61.578 62.100 -0.196 0.000 0.983 93 T CB 1.583 70.335 68.868 -0.194 0.000 0.968 93 T HN 0.742 nan 8.240 nan 0.000 0.446 94 N N 1.810 120.391 118.700 -0.198 0.000 2.184 94 N HA -0.140 4.600 4.740 -0.001 0.000 0.190 94 N C 0.600 176.035 175.510 -0.126 0.000 1.011 94 N CA 1.671 54.616 53.050 -0.176 0.000 0.867 94 N CB 0.099 38.438 38.487 -0.246 0.000 0.993 94 N HN 0.805 nan 8.380 nan 0.000 0.433 95 S N -2.541 113.084 115.700 -0.124 0.000 2.688 95 S HA 0.625 5.095 4.470 -0.001 0.000 0.275 95 S C -3.005 171.563 174.600 -0.052 0.000 1.175 95 S CA -1.364 56.789 58.200 -0.078 0.000 0.818 95 S CB 1.309 64.460 63.200 -0.081 0.000 1.157 95 S HN -0.137 nan 8.310 nan 0.000 0.482 96 P HA 0.224 nan 4.420 nan 0.000 0.266 96 P C -0.915 176.393 177.300 0.014 0.000 1.195 96 P CA -0.320 62.778 63.100 -0.003 0.000 0.768 96 P CB 0.298 31.998 31.700 0.001 0.000 0.838 97 V N 1.759 121.696 119.914 0.039 0.000 2.470 97 V HA 0.393 4.512 4.120 -0.001 0.000 0.276 97 V C 0.913 177.113 176.094 0.176 0.000 1.040 97 V CA 0.327 62.700 62.300 0.122 0.000 1.008 97 V CB -0.123 31.786 31.823 0.144 0.000 0.990 97 V HN 0.649 nan 8.190 nan 0.000 0.477 98 E N 4.298 124.636 120.200 0.230 0.000 2.267 98 E HA 0.674 5.024 4.350 -0.001 0.000 0.248 98 E C -0.141 176.625 176.600 0.276 0.000 0.899 98 E CA -0.221 56.323 56.400 0.240 0.000 0.764 98 E CB 1.328 31.103 29.700 0.126 0.000 1.227 98 E HN 1.489 nan 8.360 nan 0.000 0.421 99 L N 0.642 122.077 121.223 0.353 0.000 2.742 99 L HA 0.467 4.807 4.340 -0.001 0.000 0.297 99 L C 1.776 178.722 176.870 0.128 0.000 1.238 99 L CA 1.488 56.444 54.840 0.194 0.000 0.895 99 L CB -1.787 40.272 42.059 -0.001 0.000 1.166 99 L HN 2.519 nan 8.230 nan 0.000 0.494 100 R N 0.224 120.796 120.500 0.121 0.000 3.146 100 R HA 0.431 4.771 4.340 -0.001 0.000 0.250 100 R C 0.445 176.793 176.300 0.079 0.000 0.912 100 R CA 1.893 58.045 56.100 0.087 0.000 0.633 100 R CB -2.790 27.541 30.300 0.052 0.000 1.180 100 R HN 3.036 nan 8.270 nan 0.000 0.464 101 E N 0.030 120.284 120.200 0.090 0.000 2.647 101 E HA 0.559 4.909 4.350 -0.001 0.000 0.387 101 E C -2.391 174.219 176.600 0.016 0.000 0.996 101 E CA -0.755 55.675 56.400 0.050 0.000 0.735 101 E CB 0.539 30.273 29.700 0.056 0.000 1.559 101 E HN 0.591 nan 8.360 nan 0.000 0.385 102 P HA -0.095 nan 4.420 nan 0.000 0.268 102 P C -0.265 176.913 177.300 -0.203 0.000 1.140 102 P CA 0.727 63.770 63.100 -0.095 0.000 0.751 102 P CB 0.407 32.059 31.700 -0.080 0.000 0.740 103 N N 0.832 119.289 118.700 -0.405 0.000 3.364 103 N HA 0.533 5.272 4.740 -0.001 0.000 0.294 103 N C -2.010 173.016 175.510 -0.806 0.000 1.562 103 N CA -0.347 52.337 53.050 -0.609 0.000 0.862 103 N CB 1.662 39.690 38.487 -0.765 0.000 1.691 103 N HN 0.028 nan 8.380 nan 0.000 0.572 104 V N 0.928 120.341 119.914 -0.834 0.000 2.711 104 V HA 0.581 4.700 4.120 -0.001 0.000 0.304 104 V C 0.225 175.961 176.094 -0.595 0.000 1.097 104 V CA -0.922 60.977 62.300 -0.669 0.000 0.906 104 V CB 1.043 32.609 31.823 -0.427 0.000 1.015 104 V HN 0.669 nan 8.190 nan 0.000 0.427 105 L N 5.368 126.301 121.223 -0.484 0.000 2.326 105 L HA 0.835 5.175 4.340 -0.001 0.000 0.278 105 L C -0.297 176.598 176.870 0.041 0.000 1.092 105 L CA -0.157 54.533 54.840 -0.250 0.000 0.810 105 L CB 0.699 42.542 42.059 -0.360 0.000 1.153 105 L HN 0.738 nan 8.230 nan 0.000 0.439 106 I N 3.302 123.994 120.570 0.203 0.000 2.410 106 I HA 0.355 4.525 4.170 -0.001 0.000 0.286 106 I C -0.492 175.886 176.117 0.434 0.000 1.009 106 I CA -0.485 61.075 61.300 0.433 0.000 1.111 106 I CB 1.542 39.703 38.000 0.270 0.000 1.262 106 I HN 0.785 nan 8.210 nan 0.000 0.443 107 c N 7.923 126.804 118.600 0.469 0.000 2.255 107 c HA 0.738 5.307 4.570 -0.001 0.000 0.326 107 c C 0.382 174.499 174.090 0.046 0.000 1.258 107 c CA -0.261 56.147 56.329 0.131 0.000 1.676 107 c CB -0.638 41.724 42.510 -0.246 0.000 2.314 107 c HN 0.611 nan 8.230 nan 0.000 0.509 108 F N 6.873 126.799 119.950 -0.040 0.000 2.404 108 F HA 0.779 5.306 4.527 -0.001 0.000 0.354 108 F C -0.303 175.384 175.800 -0.189 0.000 1.122 108 F CA -1.192 56.664 58.000 -0.239 0.000 1.080 108 F CB 0.361 39.218 39.000 -0.237 0.000 1.131 108 F HN 0.634 nan 8.300 nan 0.000 0.471 109 I N 3.840 124.288 120.570 -0.203 0.000 2.382 109 I HA 0.559 4.729 4.170 -0.001 0.000 0.286 109 I C -0.823 175.345 176.117 0.085 0.000 1.002 109 I CA -0.859 60.390 61.300 -0.085 0.000 1.135 109 I CB 1.342 39.256 38.000 -0.143 0.000 1.288 109 I HN 0.699 nan 8.210 nan 0.000 0.448 110 D N 2.350 122.826 120.400 0.126 0.000 2.596 110 D HA 0.643 5.283 4.640 -0.001 0.000 0.262 110 D C -0.105 176.297 176.300 0.170 0.000 1.210 110 D CA 0.065 54.163 54.000 0.164 0.000 0.873 110 D CB 2.055 42.857 40.800 0.002 0.000 1.408 110 D HN 1.047 nan 8.370 nan 0.000 0.441 111 K N -0.925 119.510 120.400 0.058 0.000 3.181 111 K HA 0.112 4.431 4.320 -0.001 0.000 0.269 111 K C -0.340 176.321 176.600 0.102 0.000 1.097 111 K CA 1.322 57.624 56.287 0.025 0.000 0.783 111 K CB -3.052 29.461 32.500 0.023 0.000 1.267 111 K HN 1.897 nan 8.250 nan 0.000 0.484 112 F N -2.094 117.852 119.950 -0.008 0.000 2.613 112 F HA 0.900 5.427 4.527 -0.000 0.000 0.314 112 F C -0.123 175.728 175.800 0.085 0.000 1.075 112 F CA -0.569 57.392 58.000 -0.065 0.000 0.945 112 F CB 2.059 40.880 39.000 -0.298 0.000 1.310 112 F HN 0.453 nan 8.300 nan 0.000 0.467 113 T N 2.675 117.406 114.554 0.294 0.000 2.942 113 T HA 0.519 4.869 4.350 -0.001 0.000 0.327 113 T C -3.246 171.707 174.700 0.422 0.000 1.360 113 T CA -1.403 60.851 62.100 0.256 0.000 1.055 113 T CB 2.134 71.115 68.868 0.189 0.000 1.261 113 T HN 0.664 nan 8.240 nan 0.000 0.485 114 P HA 0.345 nan 4.420 nan 0.000 0.274 114 P C -2.572 174.664 177.300 -0.107 0.000 1.256 114 P CA -1.501 61.599 63.100 -0.000 0.000 0.795 114 P CB -0.168 31.552 31.700 0.033 0.000 1.038 115 P HA 0.087 nan 4.420 nan 0.000 0.231 115 P C -0.693 176.185 177.300 -0.703 0.000 1.756 115 P CA 0.267 62.636 63.100 -1.219 0.000 0.990 115 P CB -0.335 29.790 31.700 -2.625 0.000 1.973 116 V N 1.789 121.679 119.914 -0.039 0.000 2.567 116 V HA 0.396 4.515 4.120 -0.001 0.000 0.298 116 V C -0.239 175.801 176.094 -0.089 0.000 1.047 116 V CA -0.757 61.506 62.300 -0.061 0.000 0.880 116 V CB 2.660 34.323 31.823 -0.265 0.000 1.009 116 V HN 0.102 nan 8.190 nan 0.000 0.429 117 V N 3.822 123.733 119.914 -0.004 0.000 3.087 117 V HA 0.825 4.945 4.120 -0.001 0.000 0.306 117 V C -0.369 175.641 176.094 -0.141 0.000 1.187 117 V CA 0.257 62.469 62.300 -0.146 0.000 0.999 117 V CB 2.660 34.360 31.823 -0.205 0.000 1.049 117 V HN 0.980 nan 8.190 nan 0.000 0.431 118 N N 3.418 121.994 118.700 -0.207 0.000 2.443 118 N HA 0.713 5.453 4.740 -0.001 0.000 0.269 118 N C -1.201 174.169 175.510 -0.234 0.000 0.985 118 N CA -0.186 52.760 53.050 -0.174 0.000 0.921 118 N CB 1.828 40.214 38.487 -0.168 0.000 1.195 118 N HN 0.776 nan 8.380 nan 0.000 0.492 119 V N 1.219 120.961 119.914 -0.286 0.000 2.604 119 V HA 0.846 4.966 4.120 -0.001 0.000 0.305 119 V C 0.268 176.103 176.094 -0.431 0.000 1.043 119 V CA -0.558 61.426 62.300 -0.527 0.000 0.888 119 V CB 1.581 32.689 31.823 -1.192 0.000 0.995 119 V HN 0.977 nan 8.190 nan 0.000 0.429 120 T N -0.078 114.242 114.554 -0.390 0.000 2.952 120 T HA 0.609 4.958 4.350 -0.001 0.000 0.305 120 T C -1.130 173.467 174.700 -0.171 0.000 1.064 120 T CA -0.649 61.332 62.100 -0.198 0.000 1.008 120 T CB 1.172 69.994 68.868 -0.077 0.000 1.078 120 T HN 0.469 nan 8.240 nan 0.000 0.459 121 W N 1.404 122.705 121.300 0.001 0.000 2.359 121 W HA 0.702 5.362 4.660 -0.001 0.000 0.344 121 W C -0.224 176.343 176.519 0.079 0.000 1.170 121 W CA -1.149 56.234 57.345 0.065 0.000 1.296 121 W CB 1.097 30.628 29.460 0.119 0.000 1.197 121 W HN 0.488 nan 8.180 nan 0.000 0.618 122 L N 3.178 124.651 121.223 0.417 0.000 2.492 122 L HA 0.419 4.759 4.340 -0.001 0.000 0.258 122 L C 0.357 177.281 176.870 0.089 0.000 1.028 122 L CA -0.871 54.095 54.840 0.211 0.000 0.900 122 L CB 0.553 42.689 42.059 0.128 0.000 1.191 122 L HN 0.511 nan 8.230 nan 0.000 0.459 123 R N 2.292 122.783 120.500 -0.015 0.000 2.291 123 R HA 0.270 4.609 4.340 -0.001 0.000 0.333 123 R C 0.487 176.638 176.300 -0.248 0.000 1.082 123 R CA -0.331 55.544 56.100 -0.376 0.000 0.948 123 R CB -0.510 29.639 30.300 -0.253 0.000 1.009 123 R HN 0.718 nan 8.270 nan 0.000 0.460 124 N N 1.838 120.373 118.700 -0.274 0.000 2.537 124 N HA -0.146 4.594 4.740 -0.001 0.000 0.286 124 N C 0.838 176.304 175.510 -0.074 0.000 1.245 124 N CA 1.484 54.447 53.050 -0.145 0.000 0.704 124 N CB -1.142 37.265 38.487 -0.134 0.000 0.910 124 N HN 1.658 nan 8.380 nan 0.000 0.542 125 G N -0.495 108.279 108.800 -0.043 0.000 2.410 125 G HA2 0.003 3.962 3.960 -0.001 0.000 0.286 125 G HA3 0.003 3.962 3.960 -0.001 0.000 0.286 125 G C 0.279 175.173 174.900 -0.010 0.000 0.884 125 G CA 1.511 46.601 45.100 -0.016 0.000 1.130 125 G HN 1.184 nan 8.290 nan 0.000 0.492 126 K N 0.053 120.452 120.400 -0.002 0.000 2.589 126 K HA 0.747 5.067 4.320 -0.001 0.000 0.253 126 K C -2.623 174.000 176.600 0.038 0.000 0.974 126 K CA -1.162 55.131 56.287 0.010 0.000 0.835 126 K CB 1.494 33.993 32.500 -0.002 0.000 1.272 126 K HN 0.080 nan 8.250 nan 0.000 0.444 127 P HA 0.106 nan 4.420 nan 0.000 0.266 127 P C -0.312 177.047 177.300 0.098 0.000 1.180 127 P CA -0.091 63.057 63.100 0.080 0.000 0.765 127 P CB 0.638 32.373 31.700 0.059 0.000 0.806 128 V N -0.488 119.516 119.914 0.151 0.000 2.733 128 V HA 0.714 4.834 4.120 -0.001 0.000 0.306 128 V C 0.177 176.381 176.094 0.183 0.000 1.084 128 V CA -0.306 62.084 62.300 0.151 0.000 0.905 128 V CB 1.761 33.687 31.823 0.171 0.000 1.010 128 V HN 0.627 nan 8.190 nan 0.000 0.424 129 T N -1.304 113.331 114.554 0.136 0.000 3.328 129 T HA 0.233 4.583 4.350 -0.001 0.000 0.305 129 T C 0.395 175.160 174.700 0.108 0.000 0.939 129 T CA 0.244 62.431 62.100 0.146 0.000 0.950 129 T CB -0.028 68.917 68.868 0.128 0.000 1.182 129 T HN 0.754 nan 8.240 nan 0.000 0.545 130 T N 2.135 116.736 114.554 0.079 0.000 2.771 130 T HA 0.548 4.898 4.350 -0.001 0.000 0.291 130 T C 1.324 176.051 174.700 0.044 0.000 0.954 130 T CA 0.410 62.546 62.100 0.060 0.000 1.045 130 T CB 0.818 69.716 68.868 0.049 0.000 0.917 130 T HN 0.802 nan 8.240 nan 0.000 0.484 131 G N 2.159 110.988 108.800 0.049 0.000 2.143 131 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 131 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 131 G C 0.313 175.243 174.900 0.050 0.000 0.991 131 G CA 0.160 45.282 45.100 0.038 0.000 0.689 131 G HN 1.065 nan 8.290 nan 0.000 0.522 132 V N -1.937 118.030 119.914 0.088 0.000 3.489 132 V HA 0.934 5.054 4.120 -0.001 0.000 0.297 132 V C 0.572 176.768 176.094 0.170 0.000 1.071 132 V CA 0.236 62.627 62.300 0.152 0.000 1.074 132 V CB 1.427 33.410 31.823 0.267 0.000 1.188 132 V HN 1.669 nan 8.190 nan 0.000 0.458 133 S N -0.295 115.534 115.700 0.215 0.000 2.597 133 S HA 0.659 5.128 4.470 -0.001 0.000 0.274 133 S C -1.194 173.377 174.600 -0.048 0.000 1.132 133 S CA -0.726 57.538 58.200 0.107 0.000 0.835 133 S CB 1.520 64.797 63.200 0.128 0.000 1.092 133 S HN 1.274 nan 8.310 nan 0.000 0.457 134 E N -0.821 119.271 120.200 -0.181 0.000 2.408 134 E HA 0.729 5.079 4.350 -0.001 0.000 0.275 134 E C -0.632 175.788 176.600 -0.300 0.000 0.935 134 E CA -1.245 54.891 56.400 -0.441 0.000 0.775 134 E CB 1.330 30.615 29.700 -0.693 0.000 1.277 134 E HN 0.892 nan 8.360 nan 0.000 0.455 135 T N 0.684 115.050 114.554 -0.314 0.000 2.902 135 T HA 0.569 4.919 4.350 -0.001 0.000 0.283 135 T C 0.781 175.390 174.700 -0.152 0.000 1.009 135 T CA -0.426 61.604 62.100 -0.116 0.000 1.051 135 T CB 0.710 69.576 68.868 -0.003 0.000 0.999 135 T HN 0.683 nan 8.240 nan 0.000 0.474 136 V N 0.161 120.043 119.914 -0.054 0.000 3.950 136 V HA 0.614 4.734 4.120 -0.001 0.000 0.265 136 V C 0.146 176.130 176.094 -0.183 0.000 0.909 136 V CA -0.563 61.651 62.300 -0.143 0.000 0.910 136 V CB -0.431 31.379 31.823 -0.021 0.000 1.213 136 V HN 0.590 nan 8.190 nan 0.000 0.409 137 F N 1.080 121.159 119.950 0.216 0.000 2.412 137 F HA 0.654 5.180 4.527 -0.001 0.000 0.348 137 F C 0.289 176.267 175.800 0.297 0.000 1.102 137 F CA -0.333 57.856 58.000 0.315 0.000 1.196 137 F CB 0.540 39.805 39.000 0.442 0.000 1.144 137 F HN 0.271 nan 8.300 nan 0.000 0.541 138 L N 5.337 126.770 121.223 0.349 0.000 2.341 138 L HA 0.475 4.815 4.340 -0.001 0.000 0.278 138 L C -2.201 174.701 176.870 0.053 0.000 1.005 138 L CA -2.298 52.669 54.840 0.211 0.000 0.818 138 L CB 1.660 43.846 42.059 0.212 0.000 1.259 138 L HN 0.355 nan 8.230 nan 0.000 0.418 139 P HA 0.153 nan 4.420 nan 0.000 0.272 139 P C -0.958 176.193 177.300 -0.249 0.000 1.248 139 P CA -0.232 62.715 63.100 -0.255 0.000 0.799 139 P CB 0.840 32.442 31.700 -0.163 0.000 0.997 140 R N -1.470 118.826 120.500 -0.339 0.000 2.604 140 R HA 0.354 4.694 4.340 -0.001 0.000 0.270 140 R C 1.391 177.476 176.300 -0.358 0.000 1.052 140 R CA -0.411 55.518 56.100 -0.284 0.000 0.902 140 R CB 1.113 31.241 30.300 -0.287 0.000 1.233 140 R HN 0.436 nan 8.270 nan 0.000 0.455 141 E N 1.616 121.629 120.200 -0.312 0.000 2.070 141 E HA -0.248 4.102 4.350 -0.001 0.000 0.197 141 E C 0.986 177.199 176.600 -0.645 0.000 1.004 141 E CA 2.253 58.410 56.400 -0.404 0.000 0.805 141 E CB -0.694 28.859 29.700 -0.244 0.000 0.744 141 E HN 0.791 nan 8.360 nan 0.000 0.451 142 D N -1.567 118.593 120.400 -0.399 0.000 2.384 142 D HA -0.179 4.461 4.640 -0.001 0.000 0.222 142 D C 0.446 176.586 176.300 -0.266 0.000 0.976 142 D CA 1.016 54.840 54.000 -0.293 0.000 0.915 142 D CB -0.271 40.445 40.800 -0.140 0.000 0.896 142 D HN 0.691 nan 8.370 nan 0.000 0.523 143 H N -1.934 117.019 119.070 -0.196 0.000 3.636 143 H HA -0.130 4.425 4.556 -0.001 0.000 0.179 143 H C 0.507 175.604 175.328 -0.384 0.000 0.968 143 H CA 0.820 56.704 56.048 -0.273 0.000 1.220 143 H CB -1.864 27.808 29.762 -0.151 0.000 1.023 143 H HN 0.273 nan 8.280 nan 0.000 0.366 144 L N -0.678 120.395 121.223 -0.250 0.000 2.859 144 L HA 0.419 4.759 4.340 -0.001 0.000 0.181 144 L C 0.922 177.439 176.870 -0.589 0.000 1.196 144 L CA -0.028 54.699 54.840 -0.187 0.000 1.062 144 L CB 0.103 42.099 42.059 -0.106 0.000 1.961 144 L HN -0.162 nan 8.230 nan 0.000 0.507 145 F N -1.585 118.019 119.950 -0.577 0.000 2.814 145 F HA 0.666 5.192 4.527 -0.001 0.000 0.353 145 F C -0.218 175.254 175.800 -0.547 0.000 1.177 145 F CA -0.880 56.776 58.000 -0.573 0.000 1.036 145 F CB 1.264 39.875 39.000 -0.649 0.000 1.455 145 F HN 0.135 nan 8.300 nan 0.000 0.520 146 R N 0.298 120.765 120.500 -0.055 0.000 2.680 146 R HA 0.611 4.950 4.340 -0.001 0.000 0.269 146 R C -1.683 174.714 176.300 0.161 0.000 1.026 146 R CA -1.136 55.005 56.100 0.068 0.000 0.889 146 R CB 3.186 33.504 30.300 0.030 0.000 1.241 146 R HN 0.597 nan 8.270 nan 0.000 0.463 147 K N 1.586 122.024 120.400 0.063 0.000 2.546 147 K HA 0.471 4.790 4.320 -0.001 0.000 0.264 147 K C -1.816 174.649 176.600 -0.223 0.000 0.937 147 K CA -0.580 55.696 56.287 -0.018 0.000 0.833 147 K CB 1.502 33.980 32.500 -0.037 0.000 1.378 147 K HN 0.309 nan 8.250 nan 0.000 0.432 148 F N 2.074 121.932 119.950 -0.155 0.000 2.460 148 F HA 0.350 4.877 4.527 -0.000 0.000 0.341 148 F C -0.318 175.179 175.800 -0.505 0.000 1.130 148 F CA -0.550 57.334 58.000 -0.194 0.000 0.962 148 F CB 1.447 40.348 39.000 -0.164 0.000 1.171 148 F HN 0.462 nan 8.300 nan 0.000 0.436 149 H N 2.272 121.278 119.070 -0.107 0.000 2.457 149 H HA 0.514 5.070 4.556 -0.000 0.000 0.335 149 H C -1.203 174.361 175.328 0.393 0.000 1.115 149 H CA -0.436 55.585 56.048 -0.045 0.000 1.219 149 H CB 1.079 30.769 29.762 -0.119 0.000 1.471 149 H HN 0.339 nan 8.280 nan 0.000 0.491 150 Y N 1.387 122.014 120.300 0.546 0.000 2.364 150 Y HA 0.543 5.092 4.550 -0.001 0.000 0.340 150 Y C -0.125 175.877 175.900 0.170 0.000 0.975 150 Y CA -1.355 56.962 58.100 0.363 0.000 1.089 150 Y CB 0.928 39.473 38.460 0.142 0.000 1.192 150 Y HN 0.518 nan 8.280 nan 0.000 0.454 151 L N 4.404 125.518 121.223 -0.180 0.000 2.454 151 L HA 0.665 5.004 4.340 -0.001 0.000 0.258 151 L C -2.774 173.811 176.870 -0.475 0.000 1.025 151 L CA -2.121 52.276 54.840 -0.740 0.000 0.901 151 L CB 0.827 41.561 42.059 -2.208 0.000 1.210 151 L HN 0.351 nan 8.230 nan 0.000 0.457 152 P HA 0.556 nan 4.420 nan 0.000 0.270 152 P C -0.774 176.408 177.300 -0.196 0.000 1.223 152 P CA 0.161 63.079 63.100 -0.303 0.000 0.785 152 P CB 0.823 32.413 31.700 -0.184 0.000 0.923 153 F N -1.215 118.587 119.950 -0.246 0.000 2.725 153 F HA 0.450 4.977 4.527 -0.000 0.000 0.309 153 F C -2.030 173.709 175.800 -0.101 0.000 1.132 153 F CA -1.630 56.255 58.000 -0.193 0.000 0.957 153 F CB 0.660 39.441 39.000 -0.366 0.000 1.286 153 F HN 0.064 nan 8.300 nan 0.000 0.440 154 L N 5.536 126.985 121.223 0.376 0.000 2.295 154 L HA 0.494 4.834 4.340 -0.001 0.000 0.288 154 L C -2.013 175.128 176.870 0.451 0.000 1.079 154 L CA -2.279 52.735 54.840 0.291 0.000 0.830 154 L CB 0.167 42.327 42.059 0.167 0.000 1.200 154 L HN 0.404 nan 8.230 nan 0.000 0.438 155 P HA -0.110 nan 4.420 nan 0.000 0.260 155 P C 0.449 177.968 177.300 0.365 0.000 1.147 155 P CA 0.557 64.014 63.100 0.596 0.000 0.758 155 P CB 0.330 32.338 31.700 0.513 0.000 0.744 156 S N 2.850 118.777 115.700 0.378 0.000 2.534 156 S HA -0.195 4.275 4.470 -0.001 0.000 0.629 156 S C 1.216 175.849 174.600 0.056 0.000 3.350 156 S CA 2.902 61.233 58.200 0.218 0.000 3.558 156 S CB -1.252 62.028 63.200 0.134 0.000 0.336 156 S HN 1.195 nan 8.310 nan 0.000 1.787 157 T N -1.746 112.785 114.554 -0.039 0.000 5.068 157 T HA 0.475 4.825 4.350 -0.001 0.000 0.272 157 T C 0.796 175.457 174.700 -0.065 0.000 2.125 157 T CA 1.534 63.596 62.100 -0.063 0.000 3.481 157 T CB -1.668 67.192 68.868 -0.013 0.000 0.462 157 T HN 2.286 nan 8.240 nan 0.000 0.752 158 E N 0.708 120.887 120.200 -0.036 0.000 2.239 158 E HA 0.355 4.704 4.350 -0.001 0.000 0.100 158 E C -0.874 175.707 176.600 -0.032 0.000 0.733 158 E CA 0.460 56.838 56.400 -0.038 0.000 1.428 158 E CB -1.472 28.204 29.700 -0.041 0.000 1.638 158 E HN 0.681 nan 8.360 nan 0.000 0.463 159 D N -0.664 119.727 120.400 -0.015 0.000 2.302 159 D HA 0.599 5.238 4.640 -0.001 0.000 0.248 159 D C 0.374 176.651 176.300 -0.038 0.000 1.094 159 D CA 0.865 54.820 54.000 -0.075 0.000 0.897 159 D CB 1.863 42.619 40.800 -0.072 0.000 1.200 159 D HN 1.012 nan 8.370 nan 0.000 0.429 160 V N 2.152 121.987 119.914 -0.132 0.000 2.349 160 V HA 0.414 4.533 4.120 -0.001 0.000 0.284 160 V C -1.137 174.927 176.094 -0.050 0.000 1.014 160 V CA -0.813 61.486 62.300 -0.002 0.000 0.826 160 V CB 0.237 32.065 31.823 0.008 0.000 1.009 160 V HN 0.407 nan 8.190 nan 0.000 0.431 161 Y N 3.022 123.443 120.300 0.201 0.000 2.352 161 Y HA 0.689 5.239 4.550 -0.000 0.000 0.326 161 Y C 0.283 176.354 175.900 0.286 0.000 1.166 161 Y CA -0.341 57.899 58.100 0.232 0.000 1.182 161 Y CB 1.665 40.259 38.460 0.224 0.000 1.216 161 Y HN 0.680 nan 8.280 nan 0.000 0.474 162 D N 0.878 121.536 120.400 0.430 0.000 2.671 162 D HA 0.248 4.888 4.640 -0.001 0.000 0.232 162 D C -1.503 174.950 176.300 0.255 0.000 1.114 162 D CA -0.361 53.816 54.000 0.295 0.000 0.858 162 D CB 2.636 43.533 40.800 0.162 0.000 1.544 162 D HN 0.504 nan 8.370 nan 0.000 0.471 163 c N 1.852 120.492 118.600 0.066 0.000 2.291 163 c HA 0.661 5.231 4.570 -0.001 0.000 0.322 163 c C 0.378 174.341 174.090 -0.212 0.000 1.205 163 c CA -0.296 55.881 56.329 -0.254 0.000 1.495 163 c CB -0.929 41.334 42.510 -0.412 0.000 2.127 163 c HN 0.733 nan 8.230 nan 0.000 0.452 164 R N 4.203 124.566 120.500 -0.227 0.000 2.234 164 R HA 0.714 5.053 4.340 -0.001 0.000 0.324 164 R C -0.990 175.156 176.300 -0.258 0.000 1.054 164 R CA -0.143 55.849 56.100 -0.180 0.000 0.912 164 R CB 0.649 30.875 30.300 -0.123 0.000 1.030 164 R HN 0.796 nan 8.270 nan 0.000 0.455 165 V N 3.561 123.345 119.914 -0.218 0.000 2.444 165 V HA 0.361 4.480 4.120 -0.001 0.000 0.294 165 V C -0.370 175.611 176.094 -0.188 0.000 1.022 165 V CA -0.820 61.333 62.300 -0.246 0.000 0.850 165 V CB 1.642 33.309 31.823 -0.260 0.000 0.992 165 V HN 0.953 nan 8.190 nan 0.000 0.426 166 E N 3.227 123.306 120.200 -0.201 0.000 2.145 166 E HA 0.604 4.954 4.350 -0.001 0.000 0.270 166 E C -1.264 175.204 176.600 -0.219 0.000 0.906 166 E CA -0.629 55.662 56.400 -0.181 0.000 0.761 166 E CB 2.102 31.691 29.700 -0.186 0.000 1.116 166 E HN 0.773 nan 8.360 nan 0.000 0.408 167 H N 1.913 120.806 119.070 -0.294 0.000 2.947 167 H HA 0.114 4.670 4.556 -0.001 0.000 0.354 167 H C -0.131 175.096 175.328 -0.168 0.000 1.085 167 H CA -0.687 55.157 56.048 -0.340 0.000 1.253 167 H CB 0.657 30.244 29.762 -0.290 0.000 1.757 167 H HN 0.591 nan 8.280 nan 0.000 0.523 168 W N 2.773 123.740 121.300 -0.554 0.000 2.337 168 W HA -0.130 4.529 4.660 -0.001 0.000 0.272 168 W C 1.591 178.058 176.519 -0.087 0.000 1.203 168 W CA 1.728 58.896 57.345 -0.295 0.000 1.165 168 W CB -0.954 28.313 29.460 -0.321 0.000 1.133 168 W HN 0.813 nan 8.180 nan 0.000 0.571 169 G N -0.622 108.359 108.800 0.302 0.000 2.939 169 G HA2 0.187 4.147 3.960 -0.001 0.000 0.210 169 G HA3 0.187 4.147 3.960 -0.001 0.000 0.210 169 G C 0.434 175.440 174.900 0.177 0.000 1.160 169 G CA -0.296 44.986 45.100 0.303 0.000 0.770 169 G HN -0.019 nan 8.290 nan 0.000 0.543 170 L N 0.793 122.099 121.223 0.140 0.000 2.289 170 L HA 0.318 4.657 4.340 -0.001 0.000 0.285 170 L C 0.623 177.521 176.870 0.047 0.000 1.049 170 L CA -0.839 54.041 54.840 0.066 0.000 0.804 170 L CB 1.681 43.758 42.059 0.029 0.000 1.195 170 L HN -0.035 nan 8.230 nan 0.000 0.428 171 D N 1.981 122.401 120.400 0.034 0.000 2.117 171 D HA -0.080 4.560 4.640 -0.001 0.000 0.198 171 D C 0.743 177.052 176.300 0.015 0.000 0.982 171 D CA 1.522 55.538 54.000 0.027 0.000 0.828 171 D CB 0.549 41.361 40.800 0.021 0.000 0.967 171 D HN 0.720 nan 8.370 nan 0.000 0.464 172 E N 0.680 120.883 120.200 0.004 0.000 2.343 172 E HA 0.486 4.836 4.350 -0.001 0.000 0.270 172 E C -2.734 173.854 176.600 -0.021 0.000 0.895 172 E CA -1.814 54.581 56.400 -0.008 0.000 0.767 172 E CB 0.838 30.533 29.700 -0.009 0.000 1.248 172 E HN -0.195 nan 8.360 nan 0.000 0.440 173 P HA 0.043 nan 4.420 nan 0.000 0.255 173 P C -0.436 176.834 177.300 -0.050 0.000 1.161 173 P CA -0.175 62.894 63.100 -0.051 0.000 0.768 173 P CB 0.153 31.821 31.700 -0.052 0.000 0.746 174 L N 5.477 126.663 121.223 -0.061 0.000 2.410 174 L HA 0.192 4.532 4.340 -0.001 0.000 0.273 174 L C -0.452 176.384 176.870 -0.058 0.000 1.144 174 L CA 0.391 55.199 54.840 -0.055 0.000 0.863 174 L CB -0.032 41.987 42.059 -0.068 0.000 1.140 174 L HN 0.277 nan 8.230 nan 0.000 0.463 175 L N 5.158 126.364 121.223 -0.029 0.000 2.356 175 L HA 0.509 4.849 4.340 -0.001 0.000 0.277 175 L C -0.674 176.228 176.870 0.054 0.000 0.996 175 L CA -0.709 54.127 54.840 -0.007 0.000 0.822 175 L CB 1.621 43.673 42.059 -0.012 0.000 1.256 175 L HN 0.472 nan 8.230 nan 0.000 0.413 176 K N 3.190 123.645 120.400 0.090 0.000 2.413 176 K HA 0.410 4.729 4.320 -0.001 0.000 0.257 176 K C -0.802 175.980 176.600 0.303 0.000 0.946 176 K CA -0.600 55.803 56.287 0.192 0.000 0.823 176 K CB 0.654 33.210 32.500 0.094 0.000 1.109 176 K HN 0.463 nan 8.250 nan 0.000 0.427 177 H N 0.467 119.621 119.070 0.139 0.000 2.567 177 H HA 0.606 5.162 4.556 -0.001 0.000 0.345 177 H C -1.140 174.372 175.328 0.307 0.000 1.169 177 H CA -1.135 55.034 56.048 0.201 0.000 1.227 177 H CB 1.058 30.894 29.762 0.123 0.000 1.607 177 H HN 0.704 nan 8.280 nan 0.000 0.534 178 W N 0.885 122.264 121.300 0.132 0.000 3.326 178 W HA 0.512 5.171 4.660 -0.000 0.000 0.333 178 W C -1.349 175.239 176.519 0.116 0.000 1.108 178 W CA 0.272 57.650 57.345 0.056 0.000 1.245 178 W CB 0.741 30.256 29.460 0.092 0.000 1.331 178 W HN 1.103 nan 8.180 nan 0.000 0.464 179 E N 3.134 122.907 120.200 -0.712 0.000 2.449 179 E HA 0.617 4.967 4.350 -0.001 0.000 0.254 179 E C -1.860 173.928 176.600 -1.353 0.000 0.907 179 E CA -1.014 54.966 56.400 -0.700 0.000 0.840 179 E CB 1.631 31.177 29.700 -0.256 0.000 1.459 179 E HN 0.639 nan 8.360 nan 0.000 0.407 180 F N 0.724 120.217 119.950 -0.763 0.000 2.366 180 F HA 0.578 5.105 4.527 -0.001 0.000 0.328 180 F C 0.078 175.709 175.800 -0.281 0.000 1.180 180 F CA 0.913 58.608 58.000 -0.509 0.000 1.232 180 F CB -0.246 38.631 39.000 -0.205 0.000 1.513 180 F HN 0.902 nan 8.300 nan 0.000 0.540 181 D N 0.000 120.329 120.400 -0.119 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 181 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 181 D CB 0.000 40.803 40.800 0.005 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683