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_J 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 0.000 176.063 176.600 -0.895 0.000 1.382 4 E CA 0.000 56.107 56.400 -0.489 0.000 0.976 4 E CB 0.000 29.486 29.700 -0.357 0.000 0.812 5 H N -0.503 118.556 119.070 -0.019 0.000 3.017 5 H HA 0.590 5.146 4.556 0.000 0.000 0.346 5 H C -1.111 174.196 175.328 -0.034 0.000 1.286 5 H CA -0.548 55.472 56.048 -0.046 0.000 1.120 5 H CB 2.230 32.060 29.762 0.114 0.000 1.860 5 H HN -0.095 nan 8.280 nan 0.000 0.542 6 V N 2.763 122.710 119.914 0.054 0.000 2.697 6 V HA 0.229 4.349 4.120 0.001 0.000 0.300 6 V C -0.593 175.560 176.094 0.099 0.000 1.115 6 V CA -0.652 61.672 62.300 0.041 0.000 0.912 6 V CB 2.353 34.150 31.823 -0.043 0.000 1.024 6 V HN 0.477 nan 8.190 nan 0.000 0.431 7 I N 5.629 126.287 120.570 0.146 0.000 2.378 7 I HA 0.559 4.729 4.170 0.001 0.000 0.291 7 I C -0.354 175.750 176.117 -0.021 0.000 0.992 7 I CA -0.359 61.040 61.300 0.165 0.000 1.154 7 I CB 1.739 39.876 38.000 0.229 0.000 1.315 7 I HN 0.492 nan 8.210 nan 0.000 0.448 8 I N 5.403 125.891 120.570 -0.137 0.000 2.498 8 I HA 0.292 4.462 4.170 0.001 0.000 0.290 8 I C -0.178 175.574 176.117 -0.608 0.000 1.032 8 I CA -0.720 60.409 61.300 -0.284 0.000 1.073 8 I CB 2.528 40.417 38.000 -0.185 0.000 1.251 8 I HN 0.506 nan 8.210 nan 0.000 0.426 9 Q N 5.029 124.400 119.800 -0.715 0.000 2.368 9 Q HA 0.655 4.996 4.340 0.001 0.000 0.256 9 Q C -1.027 174.678 176.000 -0.491 0.000 0.980 9 Q CA -0.564 54.647 55.803 -0.986 0.000 0.887 9 Q CB 1.524 29.736 28.738 -0.876 0.000 1.221 9 Q HN 0.778 nan 8.270 nan 0.000 0.458 10 A N 4.738 127.293 122.820 -0.442 0.000 2.304 10 A HA 0.575 4.896 4.320 0.001 0.000 0.314 10 A C -1.143 176.393 177.584 -0.082 0.000 1.187 10 A CA -0.650 51.279 52.037 -0.181 0.000 0.810 10 A CB 0.774 19.701 19.000 -0.122 0.000 1.183 10 A HN 0.835 nan 8.150 nan 0.000 0.487 11 E N 1.202 121.459 120.200 0.094 0.000 2.340 11 E HA 0.784 5.135 4.350 0.001 0.000 0.273 11 E C -1.120 175.650 176.600 0.283 0.000 0.891 11 E CA -0.728 55.799 56.400 0.212 0.000 0.757 11 E CB 2.070 32.007 29.700 0.395 0.000 1.231 11 E HN 0.815 nan 8.360 nan 0.000 0.439 12 F N -0.188 119.891 119.950 0.214 0.000 2.668 12 F HA 0.659 5.187 4.527 0.000 0.000 0.309 12 F C -2.137 173.807 175.800 0.240 0.000 1.117 12 F CA -1.322 56.803 58.000 0.208 0.000 0.951 12 F CB 1.405 40.551 39.000 0.243 0.000 1.323 12 F HN 0.573 nan 8.300 nan 0.000 0.451 13 Y N 3.122 123.621 120.300 0.332 0.000 2.406 13 Y HA 0.728 5.279 4.550 0.001 0.000 0.340 13 Y C -1.943 174.112 175.900 0.258 0.000 0.975 13 Y CA -1.273 56.941 58.100 0.192 0.000 1.056 13 Y CB 1.802 40.312 38.460 0.083 0.000 1.210 13 Y HN 0.959 nan 8.280 nan 0.000 0.448 14 L N 5.297 126.334 121.223 -0.310 0.000 2.334 14 L HA 0.602 4.942 4.340 0.001 0.000 0.273 14 L C -1.543 175.051 176.870 -0.460 0.000 1.013 14 L CA -0.437 54.260 54.840 -0.239 0.000 0.816 14 L CB 1.766 43.764 42.059 -0.102 0.000 1.278 14 L HN 0.795 nan 8.230 nan 0.000 0.431 15 N N 2.355 120.918 118.700 -0.228 0.000 2.235 15 N HA 0.600 5.340 4.740 0.001 0.000 0.293 15 N C -2.202 173.238 175.510 -0.117 0.000 1.083 15 N CA -0.966 51.986 53.050 -0.163 0.000 0.801 15 N CB 2.438 40.893 38.487 -0.054 0.000 1.559 15 N HN 0.466 nan 8.380 nan 0.000 0.472 16 P HA 0.195 nan 4.420 nan 0.000 0.255 16 P C -0.487 176.769 177.300 -0.074 0.000 1.248 16 P CA 0.306 63.360 63.100 -0.077 0.000 0.807 16 P CB 0.509 32.174 31.700 -0.059 0.000 1.150 17 D N 1.084 121.438 120.400 -0.077 0.000 2.271 17 D HA -0.156 4.484 4.640 0.001 0.000 0.207 17 D C 0.713 176.976 176.300 -0.061 0.000 0.983 17 D CA 0.887 54.867 54.000 -0.034 0.000 0.878 17 D CB -0.246 40.562 40.800 0.013 0.000 0.920 17 D HN 0.121 nan 8.370 nan 0.000 0.479 18 Q N -1.338 118.363 119.800 -0.165 0.000 2.506 18 Q HA -0.145 4.195 4.340 0.001 0.000 0.268 18 Q C -0.718 175.191 176.000 -0.150 0.000 1.002 18 Q CA 0.599 56.295 55.803 -0.178 0.000 1.052 18 Q CB -2.753 25.987 28.738 0.003 0.000 1.383 18 Q HN 0.276 nan 8.270 nan 0.000 0.537 19 S N -0.083 115.498 115.700 -0.199 0.000 2.508 19 S HA 0.786 5.256 4.470 0.001 0.000 0.284 19 S C 0.563 175.117 174.600 -0.077 0.000 1.192 19 S CA 0.019 58.183 58.200 -0.059 0.000 1.070 19 S CB 2.011 65.229 63.200 0.030 0.000 1.004 19 S HN 0.461 nan 8.310 nan 0.000 0.493 20 G N 0.936 109.702 108.800 -0.057 0.000 2.619 20 G HA2 0.659 4.619 3.960 0.001 0.000 0.296 20 G HA3 0.659 4.619 3.960 0.001 0.000 0.296 20 G C -1.708 172.914 174.900 -0.462 0.000 1.334 20 G CA -0.588 44.391 45.100 -0.202 0.000 0.934 20 G HN 0.602 nan 8.290 nan 0.000 0.476 21 E N -0.106 119.618 120.200 -0.793 0.000 2.343 21 E HA 0.563 4.913 4.350 0.001 0.000 0.278 21 E C -2.181 174.349 176.600 -0.118 0.000 0.910 21 E CA -0.833 55.279 56.400 -0.480 0.000 0.757 21 E CB 2.589 31.918 29.700 -0.618 0.000 1.218 21 E HN 0.326 nan 8.360 nan 0.000 0.435 22 F N 5.715 125.582 119.950 -0.137 0.000 2.659 22 F HA 0.444 4.971 4.527 0.000 0.000 0.342 22 F C -1.283 174.473 175.800 -0.073 0.000 1.168 22 F CA -0.670 57.292 58.000 -0.063 0.000 1.003 22 F CB 0.993 39.998 39.000 0.008 0.000 1.267 22 F HN 0.519 nan 8.300 nan 0.000 0.463 23 M N 4.063 123.377 119.600 -0.476 0.000 2.531 23 M HA 0.610 5.090 4.480 0.001 0.000 0.286 23 M C -2.245 173.654 176.300 -0.668 0.000 1.232 23 M CA -0.632 54.339 55.300 -0.549 0.000 0.877 23 M CB 1.569 34.053 32.600 -0.194 0.000 1.726 23 M HN 0.221 nan 8.290 nan 0.000 0.463 24 F N 1.216 120.538 119.950 -1.048 0.000 2.399 24 F HA 0.616 5.143 4.527 0.000 0.000 0.334 24 F C -0.114 175.461 175.800 -0.376 0.000 1.097 24 F CA -0.106 57.457 58.000 -0.729 0.000 1.076 24 F CB 1.167 39.659 39.000 -0.845 0.000 1.162 24 F HN 0.721 nan 8.300 nan 0.000 0.495 25 D N 3.717 124.041 120.400 -0.126 0.000 2.593 25 D HA 0.159 4.799 4.640 0.001 0.000 0.251 25 D C -1.777 174.588 176.300 0.108 0.000 1.140 25 D CA -0.300 53.689 54.000 -0.017 0.000 0.855 25 D CB 1.267 42.020 40.800 -0.078 0.000 1.267 25 D HN 0.294 nan 8.370 nan 0.000 0.532 26 F N 4.146 124.093 119.950 -0.004 0.000 2.375 26 F HA 0.248 4.775 4.527 0.000 0.000 0.361 26 F C 0.299 176.114 175.800 0.026 0.000 1.117 26 F CA -0.877 57.134 58.000 0.017 0.000 1.037 26 F CB 0.444 39.453 39.000 0.014 0.000 1.192 26 F HN 0.345 nan 8.300 nan 0.000 0.452 27 D N 4.957 125.064 120.400 -0.489 0.000 2.702 27 D HA -0.226 4.414 4.640 0.001 0.000 0.233 27 D C 1.265 177.452 176.300 -0.188 0.000 1.164 27 D CA 1.572 55.319 54.000 -0.421 0.000 0.638 27 D CB -0.863 39.529 40.800 -0.680 0.000 1.041 27 D HN 1.185 nan 8.370 nan 0.000 0.422 28 G N -0.491 108.253 108.800 -0.095 0.000 2.258 28 G HA2 -0.243 3.717 3.960 0.001 0.000 0.233 28 G HA3 -0.243 3.717 3.960 0.001 0.000 0.233 28 G C -0.051 174.855 174.900 0.010 0.000 1.006 28 G CA 0.314 45.398 45.100 -0.027 0.000 0.620 28 G HN 0.452 nan 8.290 nan 0.000 0.511 29 D N 0.695 121.112 120.400 0.029 0.000 2.228 29 D HA 0.419 5.059 4.640 0.001 0.000 0.247 29 D C -0.299 176.056 176.300 0.092 0.000 0.995 29 D CA -0.417 53.617 54.000 0.057 0.000 0.903 29 D CB 1.621 42.484 40.800 0.105 0.000 1.205 29 D HN 0.338 nan 8.370 nan 0.000 0.459 30 E N 2.085 122.334 120.200 0.081 0.000 2.152 30 E HA 0.107 4.457 4.350 0.001 0.000 0.285 30 E C 0.940 177.629 176.600 0.148 0.000 1.043 30 E CA -0.346 56.102 56.400 0.079 0.000 0.839 30 E CB 0.667 30.404 29.700 0.062 0.000 1.069 30 E HN 0.405 nan 8.360 nan 0.000 0.399 31 I N 4.939 125.583 120.570 0.124 0.000 2.133 31 I HA -0.092 4.078 4.170 0.001 0.000 0.238 31 I C 0.814 177.161 176.117 0.382 0.000 1.074 31 I CA 1.042 62.483 61.300 0.235 0.000 1.342 31 I CB -0.286 37.882 38.000 0.280 0.000 1.053 31 I HN 0.436 nan 8.210 nan 0.000 0.404 32 F N -0.503 119.393 119.950 -0.090 0.000 2.831 32 F HA 0.576 5.103 4.527 0.000 0.000 0.318 32 F C -0.539 175.153 175.800 -0.181 0.000 1.174 32 F CA -1.376 56.435 58.000 -0.316 0.000 0.918 32 F CB 0.878 39.304 39.000 -0.956 0.000 1.364 32 F HN 0.059 nan 8.300 nan 0.000 0.475 33 H N -1.416 117.632 119.070 -0.037 0.000 3.017 33 H HA 0.792 5.348 4.556 0.000 0.000 0.346 33 H C -2.223 173.178 175.328 0.121 0.000 1.286 33 H CA -1.418 54.594 56.048 -0.059 0.000 1.120 33 H CB 1.824 31.586 29.762 0.000 0.000 1.860 33 H HN 0.664 nan 8.280 nan 0.000 0.542 34 V N 1.613 121.774 119.914 0.411 0.000 2.427 34 V HA 0.059 4.179 4.120 0.001 0.000 0.286 34 V C 0.227 176.456 176.094 0.224 0.000 1.034 34 V CA -0.563 61.965 62.300 0.381 0.000 0.893 34 V CB 1.330 33.414 31.823 0.434 0.000 0.982 34 V HN 0.770 nan 8.190 nan 0.000 0.452 35 D N 5.330 125.864 120.400 0.224 0.000 2.374 35 D HA 0.110 4.751 4.640 0.001 0.000 0.240 35 D C 1.118 177.472 176.300 0.090 0.000 1.229 35 D CA -0.394 53.684 54.000 0.130 0.000 0.895 35 D CB 1.165 42.064 40.800 0.164 0.000 1.046 35 D HN 0.358 nan 8.370 nan 0.000 0.498 36 M N 2.787 122.418 119.600 0.053 0.000 2.260 36 M HA -0.158 4.322 4.480 0.001 0.000 0.261 36 M C 1.773 178.101 176.300 0.046 0.000 1.066 36 M CA 0.796 56.123 55.300 0.045 0.000 1.082 36 M CB -1.166 31.453 32.600 0.031 0.000 1.388 36 M HN 0.460 nan 8.290 nan 0.000 0.419 37 A N 0.149 123.000 122.820 0.052 0.000 1.843 37 A HA -0.097 4.223 4.320 0.001 0.000 0.213 37 A C 2.255 179.870 177.584 0.051 0.000 1.239 37 A CA 1.273 53.340 52.037 0.050 0.000 0.606 37 A CB -0.520 18.512 19.000 0.053 0.000 0.903 37 A HN 0.405 nan 8.150 nan 0.000 0.455 38 K N -0.853 119.583 120.400 0.062 0.000 2.504 38 K HA 0.065 4.386 4.320 0.001 0.000 0.195 38 K C 0.679 177.314 176.600 0.059 0.000 1.036 38 K CA 1.119 57.442 56.287 0.060 0.000 0.984 38 K CB -0.336 32.206 32.500 0.070 0.000 0.788 38 K HN 0.453 nan 8.250 nan 0.000 0.488 39 K N -0.835 119.604 120.400 0.065 0.000 3.148 39 K HA -0.227 4.093 4.320 0.001 0.000 0.267 39 K C -0.371 176.274 176.600 0.075 0.000 0.996 39 K CA 1.828 58.153 56.287 0.064 0.000 0.737 39 K CB -2.866 29.657 32.500 0.038 0.000 1.308 39 K HN 0.702 nan 8.250 nan 0.000 0.470 40 E N -0.499 119.761 120.200 0.100 0.000 2.410 40 E HA 0.829 5.180 4.350 0.001 0.000 0.269 40 E C 0.147 176.830 176.600 0.137 0.000 0.937 40 E CA 0.025 56.487 56.400 0.103 0.000 0.793 40 E CB 1.022 30.775 29.700 0.089 0.000 1.314 40 E HN 0.863 nan 8.360 nan 0.000 0.447 41 T N 0.412 115.027 114.554 0.102 0.000 2.909 41 T HA 0.534 4.884 4.350 0.001 0.000 0.289 41 T C -0.157 174.517 174.700 -0.044 0.000 1.005 41 T CA -0.354 61.756 62.100 0.017 0.000 1.084 41 T CB 0.881 69.638 68.868 -0.185 0.000 0.975 41 T HN 0.557 nan 8.240 nan 0.000 0.509 42 V N 2.407 122.259 119.914 -0.103 0.000 2.443 42 V HA 0.373 4.493 4.120 0.001 0.000 0.293 42 V C -1.012 174.933 176.094 -0.250 0.000 1.021 42 V CA -1.238 60.987 62.300 -0.124 0.000 0.848 42 V CB 0.978 32.710 31.823 -0.152 0.000 0.998 42 V HN 0.878 nan 8.190 nan 0.000 0.424 43 W N 3.334 124.666 121.300 0.053 0.000 2.351 43 W HA 0.575 5.235 4.660 0.000 0.000 0.311 43 W C 1.240 177.817 176.519 0.097 0.000 1.168 43 W CA -0.704 56.729 57.345 0.147 0.000 1.200 43 W CB 1.069 30.637 29.460 0.180 0.000 1.221 43 W HN 0.476 nan 8.180 nan 0.000 0.519 44 R N 2.101 122.847 120.500 0.411 0.000 2.357 44 R HA 0.140 4.480 4.340 0.001 0.000 0.202 44 R C -0.586 175.801 176.300 0.145 0.000 1.047 44 R CA 0.794 57.041 56.100 0.246 0.000 1.034 44 R CB -0.675 29.788 30.300 0.271 0.000 0.875 44 R HN 0.560 nan 8.270 nan 0.000 0.473 45 L N -1.281 119.972 121.223 0.049 0.000 2.849 45 L HA 0.195 4.536 4.340 0.001 0.000 0.256 45 L C 0.992 177.645 176.870 -0.362 0.000 0.951 45 L CA 0.002 54.614 54.840 -0.381 0.000 1.003 45 L CB 1.409 42.829 42.059 -1.065 0.000 1.408 45 L HN 0.137 nan 8.230 nan 0.000 0.463 46 E N 1.827 121.916 120.200 -0.186 0.000 2.196 46 E HA -0.360 3.990 4.350 0.001 0.000 0.222 46 E C 1.795 178.232 176.600 -0.272 0.000 1.072 46 E CA 3.124 59.436 56.400 -0.145 0.000 0.902 46 E CB -0.788 28.837 29.700 -0.126 0.000 0.780 46 E HN 0.840 nan 8.360 nan 0.000 0.467 47 E N -0.023 119.942 120.200 -0.392 0.000 2.055 47 E HA -0.225 4.126 4.350 0.001 0.000 0.209 47 E C 1.905 178.193 176.600 -0.521 0.000 1.036 47 E CA 1.920 58.038 56.400 -0.469 0.000 0.849 47 E CB -1.243 28.188 29.700 -0.447 0.000 0.767 47 E HN 0.706 nan 8.360 nan 0.000 0.461 48 F N 0.954 120.666 119.950 -0.398 0.000 2.050 48 F HA -0.185 4.342 4.527 0.001 0.000 0.294 48 F C 2.939 178.115 175.800 -1.039 0.000 1.113 48 F CA 1.410 59.075 58.000 -0.558 0.000 1.225 48 F CB -1.512 37.254 39.000 -0.390 0.000 0.953 48 F HN 0.359 nan 8.300 nan 0.000 0.501 49 G N -0.585 107.557 108.800 -1.096 0.000 2.605 49 G HA2 -0.307 3.653 3.960 0.001 0.000 0.222 49 G HA3 -0.307 3.653 3.960 0.001 0.000 0.222 49 G C 1.827 176.398 174.900 -0.549 0.000 1.092 49 G CA 0.909 45.372 45.100 -1.062 0.000 0.730 49 G HN 0.182 nan 8.290 nan 0.000 0.588 50 R N -0.744 119.421 120.500 -0.557 0.000 2.240 50 R HA 0.196 4.536 4.340 0.001 0.000 0.203 50 R C 1.935 178.014 176.300 -0.369 0.000 1.011 50 R CA 0.322 56.138 56.100 -0.474 0.000 1.007 50 R CB -0.417 29.518 30.300 -0.609 0.000 0.911 50 R HN 0.590 nan 8.270 nan 0.000 0.468 51 F N -0.507 119.293 119.950 -0.250 0.000 2.383 51 F HA 0.306 4.833 4.527 0.001 0.000 0.287 51 F C 1.270 176.935 175.800 -0.225 0.000 1.069 51 F CA -0.070 57.806 58.000 -0.206 0.000 1.402 51 F CB 0.281 39.164 39.000 -0.194 0.000 1.116 51 F HN -0.092 nan 8.300 nan 0.000 0.549 52 A N -0.582 122.141 122.820 -0.162 0.000 2.504 52 A HA 0.815 5.135 4.320 0.001 0.000 0.285 52 A C -0.798 176.742 177.584 -0.074 0.000 1.261 52 A CA -0.484 51.477 52.037 -0.126 0.000 0.741 52 A CB 1.256 20.198 19.000 -0.097 0.000 1.327 52 A HN -0.010 nan 8.150 nan 0.000 0.441 53 S N -1.420 114.368 115.700 0.146 0.000 2.625 53 S HA 0.785 5.256 4.470 0.001 0.000 0.271 53 S C -1.724 173.014 174.600 0.229 0.000 1.161 53 S CA -0.344 58.026 58.200 0.283 0.000 0.820 53 S CB 1.485 64.756 63.200 0.119 0.000 1.137 53 S HN 1.140 nan 8.310 nan 0.000 0.470 54 F N 1.464 121.370 119.950 -0.074 0.000 2.574 54 F HA 0.523 5.051 4.527 0.000 0.000 0.313 54 F C 0.924 176.679 175.800 -0.075 0.000 1.130 54 F CA -0.967 56.910 58.000 -0.204 0.000 0.936 54 F CB 1.814 40.465 39.000 -0.581 0.000 1.219 54 F HN 0.670 nan 8.300 nan 0.000 0.445 55 E N 4.448 124.127 120.200 -0.868 0.000 2.086 55 E HA -0.115 4.235 4.350 0.001 0.000 0.200 55 E C 1.619 177.963 176.600 -0.427 0.000 1.012 55 E CA 2.850 58.901 56.400 -0.582 0.000 0.812 55 E CB -0.197 29.166 29.700 -0.561 0.000 0.743 55 E HN 1.075 nan 8.360 nan 0.000 0.453 56 A N -1.993 120.475 122.820 -0.586 0.000 1.475 56 A HA -0.454 3.866 4.320 0.001 0.000 0.222 56 A C 1.836 179.426 177.584 0.011 0.000 0.487 56 A CA 2.180 54.251 52.037 0.056 0.000 1.107 56 A CB -2.100 16.973 19.000 0.121 0.000 1.460 56 A HN 0.372 nan 8.150 nan 0.000 0.719 57 Q N -0.431 119.329 119.800 -0.067 0.000 2.062 57 Q HA -0.033 4.307 4.340 0.001 0.000 0.209 57 Q C 2.101 178.057 176.000 -0.074 0.000 0.996 57 Q CA 3.195 58.966 55.803 -0.054 0.000 0.859 57 Q CB -0.911 27.789 28.738 -0.063 0.000 0.920 57 Q HN 1.190 nan 8.270 nan 0.000 0.415 58 G N -0.852 107.878 108.800 -0.116 0.000 2.625 58 G HA2 -0.039 3.921 3.960 0.001 0.000 0.214 58 G HA3 -0.039 3.921 3.960 0.001 0.000 0.214 58 G C 1.252 176.080 174.900 -0.120 0.000 1.132 58 G CA 0.770 45.806 45.100 -0.106 0.000 0.782 58 G HN 0.458 nan 8.290 nan 0.000 0.538 59 A N 0.634 123.387 122.820 -0.112 0.000 1.929 59 A HA 0.153 4.473 4.320 0.001 0.000 0.216 59 A C 2.350 179.700 177.584 -0.390 0.000 1.176 59 A CA 0.781 52.611 52.037 -0.345 0.000 0.628 59 A CB -0.278 18.680 19.000 -0.071 0.000 0.816 59 A HN 0.344 nan 8.150 nan 0.000 0.444 60 L N -0.507 120.610 121.223 -0.177 0.000 1.990 60 L HA -0.290 4.051 4.340 0.001 0.000 0.213 60 L C 3.125 179.905 176.870 -0.151 0.000 1.072 60 L CA 1.358 56.119 54.840 -0.132 0.000 0.755 60 L CB -0.837 41.181 42.059 -0.067 0.000 0.889 60 L HN 0.452 nan 8.230 nan 0.000 0.432 61 A N 0.416 123.157 122.820 -0.132 0.000 1.971 61 A HA -0.310 4.010 4.320 0.001 0.000 0.222 61 A C 1.960 179.463 177.584 -0.136 0.000 1.182 61 A CA 2.571 54.540 52.037 -0.113 0.000 0.649 61 A CB -0.847 18.101 19.000 -0.087 0.000 0.818 61 A HN 0.510 nan 8.150 nan 0.000 0.458 62 N N 0.088 118.672 118.700 -0.194 0.000 2.025 62 N HA -0.134 4.607 4.740 0.001 0.000 0.194 62 N C 1.532 176.951 175.510 -0.152 0.000 1.044 62 N CA 1.731 54.671 53.050 -0.183 0.000 0.851 62 N CB -0.358 37.928 38.487 -0.335 0.000 1.036 62 N HN 0.396 nan 8.380 nan 0.000 0.422 63 I N 1.109 121.570 120.570 -0.181 0.000 2.248 63 I HA -0.270 3.900 4.170 0.001 0.000 0.248 63 I C 2.184 178.142 176.117 -0.265 0.000 1.107 63 I CA 1.104 62.309 61.300 -0.158 0.000 1.373 63 I CB -1.584 36.350 38.000 -0.111 0.000 1.055 63 I HN 0.115 nan 8.210 nan 0.000 0.418 64 A N 0.806 123.498 122.820 -0.214 0.000 1.865 64 A HA -0.173 4.147 4.320 0.001 0.000 0.217 64 A C 2.458 179.923 177.584 -0.199 0.000 1.191 64 A CA 2.253 54.161 52.037 -0.214 0.000 0.623 64 A CB -1.041 17.877 19.000 -0.137 0.000 0.826 64 A HN 0.272 nan 8.150 nan 0.000 0.444 65 V N 0.764 120.595 119.914 -0.138 0.000 2.594 65 V HA -0.232 3.888 4.120 0.001 0.000 0.253 65 V C 1.903 177.938 176.094 -0.100 0.000 1.069 65 V CA 2.076 64.319 62.300 -0.096 0.000 1.082 65 V CB -0.877 30.912 31.823 -0.057 0.000 0.680 65 V HN 0.521 nan 8.190 nan 0.000 0.469 66 D N 0.660 120.983 120.400 -0.129 0.000 2.183 66 D HA -0.096 4.545 4.640 0.001 0.000 0.203 66 D C 2.362 178.562 176.300 -0.167 0.000 0.969 66 D CA 1.651 55.602 54.000 -0.082 0.000 0.842 66 D CB 0.053 40.849 40.800 -0.006 0.000 0.957 66 D HN 0.577 nan 8.370 nan 0.000 0.484 67 K N 1.805 121.913 120.400 -0.487 0.000 1.969 67 K HA -0.072 4.248 4.320 0.001 0.000 0.216 67 K C 2.294 178.816 176.600 -0.130 0.000 1.048 67 K CA 1.776 57.717 56.287 -0.575 0.000 0.948 67 K CB -1.361 30.721 32.500 -0.697 0.000 0.726 67 K HN 0.154 nan 8.250 nan 0.000 0.442 68 A N 1.818 124.564 122.820 -0.123 0.000 1.882 68 A HA -0.383 3.938 4.320 0.001 0.000 0.220 68 A C 2.316 179.893 177.584 -0.012 0.000 1.253 68 A CA 2.876 54.884 52.037 -0.048 0.000 0.664 68 A CB -1.235 17.734 19.000 -0.052 0.000 0.838 68 A HN 0.722 nan 8.150 nan 0.000 0.460 69 N N -0.732 117.958 118.700 -0.015 0.000 2.132 69 N HA -0.168 4.573 4.740 0.001 0.000 0.191 69 N C 1.486 177.018 175.510 0.037 0.000 1.015 69 N CA 1.496 54.552 53.050 0.009 0.000 0.864 69 N CB -0.383 38.111 38.487 0.011 0.000 1.006 69 N HN 0.472 nan 8.380 nan 0.000 0.430 70 L N 1.165 122.432 121.223 0.074 0.000 2.017 70 L HA -0.071 4.269 4.340 0.001 0.000 0.208 70 L C 1.944 178.865 176.870 0.084 0.000 1.073 70 L CA 1.747 56.656 54.840 0.114 0.000 0.745 70 L CB -0.917 41.282 42.059 0.232 0.000 0.894 70 L HN 0.220 nan 8.230 nan 0.000 0.432 71 E N -0.178 120.070 120.200 0.080 0.000 2.000 71 E HA -0.272 4.079 4.350 0.001 0.000 0.199 71 E C 2.207 178.831 176.600 0.040 0.000 1.011 71 E CA 2.305 58.746 56.400 0.068 0.000 0.836 71 E CB -0.333 29.402 29.700 0.059 0.000 0.778 71 E HN 0.565 nan 8.360 nan 0.000 0.462 72 I N 0.658 121.241 120.570 0.022 0.000 2.113 72 I HA -0.408 3.762 4.170 0.001 0.000 0.242 72 I C 2.646 178.752 176.117 -0.018 0.000 1.057 72 I CA 1.274 62.575 61.300 0.001 0.000 1.314 72 I CB -0.369 37.629 38.000 -0.003 0.000 1.022 72 I HN 0.332 nan 8.210 nan 0.000 0.408 73 M N -0.001 119.594 119.600 -0.007 0.000 2.065 73 M HA -0.195 4.286 4.480 0.001 0.000 0.259 73 M C 2.508 178.784 176.300 -0.040 0.000 1.069 73 M CA 2.199 57.487 55.300 -0.020 0.000 1.110 73 M CB -1.825 30.775 32.600 -0.001 0.000 1.328 73 M HN 0.309 nan 8.290 nan 0.000 0.405 74 T N 0.477 115.025 114.554 -0.010 0.000 2.592 74 T HA -0.256 4.094 4.350 0.001 0.000 0.267 74 T C 1.879 176.502 174.700 -0.128 0.000 1.060 74 T CA 2.164 64.261 62.100 -0.006 0.000 1.167 74 T CB -0.352 68.560 68.868 0.074 0.000 0.863 74 T HN 0.409 nan 8.240 nan 0.000 0.431 75 K N 0.729 121.036 120.400 -0.155 0.000 2.148 75 K HA -0.049 4.271 4.320 0.001 0.000 0.204 75 K C 2.540 178.907 176.600 -0.388 0.000 1.050 75 K CA 0.968 57.001 56.287 -0.423 0.000 0.942 75 K CB -0.089 32.317 32.500 -0.156 0.000 0.724 75 K HN 0.179 nan 8.250 nan 0.000 0.446 76 R N 0.593 120.974 120.500 -0.199 0.000 2.115 76 R HA -0.102 4.239 4.340 0.001 0.000 0.230 76 R C 2.266 178.474 176.300 -0.154 0.000 1.111 76 R CA 1.707 57.717 56.100 -0.150 0.000 0.976 76 R CB -0.134 30.115 30.300 -0.085 0.000 0.870 76 R HN 0.331 nan 8.270 nan 0.000 0.445 77 S N -0.035 115.572 115.700 -0.156 0.000 2.355 77 S HA -0.073 4.397 4.470 0.001 0.000 0.222 77 S C 0.533 175.047 174.600 -0.144 0.000 1.031 77 S CA 1.141 59.271 58.200 -0.116 0.000 0.993 77 S CB 0.056 63.209 63.200 -0.079 0.000 0.859 77 S HN 0.501 nan 8.310 nan 0.000 0.453 78 N N -0.778 117.763 118.700 -0.266 0.000 4.351 78 N HA -0.114 4.626 4.740 0.001 0.000 0.267 78 N C -0.948 174.472 175.510 -0.151 0.000 1.097 78 N CA 0.616 53.490 53.050 -0.294 0.000 0.766 78 N CB -1.858 36.572 38.487 -0.094 0.000 1.445 78 N HN 0.380 nan 8.380 nan 0.000 0.628 79 Y N -2.837 117.456 120.300 -0.012 0.000 4.851 79 Y HA -0.315 4.235 4.550 0.001 0.000 0.235 79 Y C 1.204 177.091 175.900 -0.022 0.000 0.998 79 Y CA 1.281 59.371 58.100 -0.016 0.000 1.980 79 Y CB -2.577 35.872 38.460 -0.018 0.000 1.561 79 Y HN 0.410 nan 8.280 nan 0.000 0.585 80 T N 2.203 116.795 114.554 0.064 0.000 2.934 80 T HA 0.367 4.717 4.350 0.001 0.000 0.306 80 T C -0.729 173.985 174.700 0.024 0.000 1.042 80 T CA -0.551 61.570 62.100 0.035 0.000 1.145 80 T CB 1.427 70.300 68.868 0.007 0.000 0.982 80 T HN 0.307 nan 8.240 nan 0.000 0.544 81 P HA 0.474 nan 4.420 nan 0.000 0.341 81 P C -0.647 176.644 177.300 -0.015 0.000 1.297 81 P CA -0.846 62.247 63.100 -0.012 0.000 0.761 81 P CB 0.719 32.398 31.700 -0.035 0.000 1.574 82 I N 0.066 120.619 120.570 -0.029 0.000 2.441 82 I HA 0.220 4.390 4.170 0.001 0.000 0.295 82 I C -0.549 175.563 176.117 -0.007 0.000 0.994 82 I CA -0.469 60.824 61.300 -0.013 0.000 1.144 82 I CB 1.298 39.288 38.000 -0.016 0.000 1.314 82 I HN 0.241 nan 8.210 nan 0.000 0.445 83 T N 6.861 121.425 114.554 0.018 0.000 2.729 83 T HA 0.289 4.640 4.350 0.001 0.000 0.296 83 T C 0.269 175.012 174.700 0.072 0.000 0.928 83 T CA -0.649 61.469 62.100 0.031 0.000 1.045 83 T CB -0.124 68.766 68.868 0.035 0.000 0.902 83 T HN 0.433 nan 8.240 nan 0.000 0.500 84 N N 2.493 121.246 118.700 0.088 0.000 2.412 84 N HA 0.082 4.822 4.740 0.001 0.000 0.258 84 N C -0.599 175.033 175.510 0.202 0.000 1.236 84 N CA 0.035 53.198 53.050 0.189 0.000 0.882 84 N CB 0.860 39.462 38.487 0.192 0.000 1.066 84 N HN 0.312 nan 8.380 nan 0.000 0.465 85 V N 4.834 124.906 119.914 0.265 0.000 2.305 85 V HA 0.206 4.326 4.120 0.001 0.000 0.275 85 V C -1.963 174.253 176.094 0.202 0.000 1.020 85 V CA -1.691 60.722 62.300 0.190 0.000 0.811 85 V CB 1.419 33.328 31.823 0.144 0.000 1.031 85 V HN 0.564 nan 8.190 nan 0.000 0.439 86 P HA 0.047 nan 4.420 nan 0.000 0.261 86 P C -2.481 174.830 177.300 0.017 0.000 1.165 86 P CA -0.441 62.727 63.100 0.113 0.000 0.759 86 P CB 0.025 31.777 31.700 0.086 0.000 0.772 87 P HA 0.222 nan 4.420 nan 0.000 0.278 87 P C -0.356 176.869 177.300 -0.125 0.000 1.238 87 P CA -0.076 62.914 63.100 -0.184 0.000 0.794 87 P CB 1.114 32.397 31.700 -0.694 0.000 0.955 88 E N 0.692 120.849 120.200 -0.070 0.000 2.197 88 E HA 0.393 4.743 4.350 0.001 0.000 0.281 88 E C -0.552 175.985 176.600 -0.105 0.000 0.995 88 E CA -0.893 55.468 56.400 -0.064 0.000 0.808 88 E CB 1.412 31.096 29.700 -0.027 0.000 1.093 88 E HN 0.206 nan 8.360 nan 0.000 0.394 89 V N 1.796 121.644 119.914 -0.109 0.000 2.815 89 V HA 0.630 4.750 4.120 0.001 0.000 0.314 89 V C -0.154 175.888 176.094 -0.087 0.000 1.064 89 V CA -0.832 61.389 62.300 -0.131 0.000 0.952 89 V CB 1.929 33.653 31.823 -0.164 0.000 1.020 89 V HN 0.885 nan 8.190 nan 0.000 0.439 90 T N -0.327 114.175 114.554 -0.087 0.000 3.193 90 T HA 0.676 5.026 4.350 0.001 0.000 0.332 90 T C -1.006 173.677 174.700 -0.029 0.000 1.208 90 T CA -0.603 61.471 62.100 -0.043 0.000 1.080 90 T CB 1.190 70.038 68.868 -0.033 0.000 1.180 90 T HN 0.399 nan 8.240 nan 0.000 0.469 91 V N 4.238 124.158 119.914 0.011 0.000 2.713 91 V HA 0.907 5.027 4.120 0.001 0.000 0.307 91 V C 0.125 176.198 176.094 -0.034 0.000 1.052 91 V CA -0.883 61.427 62.300 0.017 0.000 0.967 91 V CB 1.150 33.016 31.823 0.072 0.000 1.019 91 V HN 1.115 nan 8.190 nan 0.000 0.459 92 L N 0.627 121.779 121.223 -0.118 0.000 2.775 92 L HA 0.841 5.181 4.340 0.001 0.000 0.263 92 L C -0.576 176.161 176.870 -0.223 0.000 1.017 92 L CA -0.823 53.935 54.840 -0.137 0.000 0.891 92 L CB 2.206 44.268 42.059 0.005 0.000 1.482 92 L HN 0.609 nan 8.230 nan 0.000 0.410 93 T N -2.470 111.978 114.554 -0.176 0.000 2.929 93 T HA 0.314 4.665 4.350 0.001 0.000 0.284 93 T C 0.552 175.260 174.700 0.014 0.000 1.014 93 T CA -0.628 61.402 62.100 -0.118 0.000 1.051 93 T CB 1.725 70.559 68.868 -0.058 0.000 1.028 93 T HN 0.691 nan 8.240 nan 0.000 0.485 94 N N 1.398 120.120 118.700 0.036 0.000 2.025 94 N HA -0.102 4.638 4.740 0.001 0.000 0.194 94 N C 0.629 176.166 175.510 0.044 0.000 1.044 94 N CA 1.541 54.616 53.050 0.042 0.000 0.851 94 N CB -0.202 38.295 38.487 0.018 0.000 1.036 94 N HN 0.885 nan 8.380 nan 0.000 0.422 95 S N -1.061 114.666 115.700 0.045 0.000 2.627 95 S HA 0.625 5.096 4.470 0.001 0.000 0.283 95 S C -2.966 171.679 174.600 0.074 0.000 1.127 95 S CA -1.505 56.725 58.200 0.049 0.000 0.863 95 S CB 1.938 65.153 63.200 0.026 0.000 1.121 95 S HN -0.097 nan 8.310 nan 0.000 0.479 96 P HA -0.017 nan 4.420 nan 0.000 0.264 96 P C -0.860 176.508 177.300 0.114 0.000 1.156 96 P CA 0.087 63.249 63.100 0.104 0.000 0.756 96 P CB 0.157 31.901 31.700 0.074 0.000 0.764 97 V N 2.257 122.282 119.914 0.185 0.000 2.405 97 V HA 0.372 4.492 4.120 0.001 0.000 0.264 97 V C 0.954 177.100 176.094 0.087 0.000 1.048 97 V CA 0.318 62.739 62.300 0.201 0.000 0.966 97 V CB 0.048 32.130 31.823 0.431 0.000 1.015 97 V HN 0.615 nan 8.190 nan 0.000 0.477 98 E N 4.638 124.838 120.200 0.000 0.000 2.101 98 E HA 0.680 5.031 4.350 0.001 0.000 0.260 98 E C 0.072 176.602 176.600 -0.118 0.000 0.897 98 E CA -0.162 56.203 56.400 -0.059 0.000 0.744 98 E CB 1.218 30.889 29.700 -0.049 0.000 1.140 98 E HN 1.425 nan 8.360 nan 0.000 0.419 99 L N 0.519 121.633 121.223 -0.181 0.000 2.749 99 L HA 0.404 4.745 4.340 0.001 0.000 0.313 99 L C 1.915 178.695 176.870 -0.151 0.000 1.251 99 L CA 1.567 56.281 54.840 -0.210 0.000 0.867 99 L CB -1.801 40.089 42.059 -0.282 0.000 1.122 99 L HN 2.496 nan 8.230 nan 0.000 0.513 100 R N 0.162 120.579 120.500 -0.139 0.000 3.038 100 R HA 0.401 4.741 4.340 0.001 0.000 0.242 100 R C 0.524 176.753 176.300 -0.117 0.000 0.866 100 R CA 2.095 58.126 56.100 -0.114 0.000 0.601 100 R CB -2.719 27.529 30.300 -0.086 0.000 1.107 100 R HN 3.019 nan 8.270 nan 0.000 0.492 101 E N 0.248 120.356 120.200 -0.154 0.000 2.539 101 E HA 0.571 4.921 4.350 0.001 0.000 0.332 101 E C -2.586 173.892 176.600 -0.202 0.000 0.910 101 E CA -0.963 55.352 56.400 -0.142 0.000 0.785 101 E CB 0.786 30.420 29.700 -0.110 0.000 1.406 101 E HN 0.478 nan 8.360 nan 0.000 0.391 102 P HA -0.024 nan 4.420 nan 0.000 0.265 102 P C -0.358 176.793 177.300 -0.248 0.000 1.151 102 P CA 0.593 63.561 63.100 -0.220 0.000 0.755 102 P CB 0.404 32.027 31.700 -0.129 0.000 0.756 103 N N 1.163 119.665 118.700 -0.330 0.000 3.179 103 N HA 0.440 5.180 4.740 0.001 0.000 0.250 103 N C -2.082 173.444 175.510 0.026 0.000 1.507 103 N CA -0.379 52.553 53.050 -0.197 0.000 0.883 103 N CB 1.685 40.014 38.487 -0.263 0.000 1.435 103 N HN -0.019 nan 8.380 nan 0.000 0.532 104 V N 1.221 121.236 119.914 0.168 0.000 2.482 104 V HA 0.585 4.705 4.120 0.001 0.000 0.295 104 V C 0.393 176.544 176.094 0.095 0.000 1.026 104 V CA -0.911 61.491 62.300 0.169 0.000 0.856 104 V CB 0.978 32.825 31.823 0.040 0.000 1.001 104 V HN 0.663 nan 8.190 nan 0.000 0.424 105 L N 6.168 127.338 121.223 -0.088 0.000 2.360 105 L HA 0.736 5.077 4.340 0.001 0.000 0.276 105 L C -0.194 176.648 176.870 -0.046 0.000 1.121 105 L CA 0.206 54.848 54.840 -0.331 0.000 0.845 105 L CB 0.080 41.724 42.059 -0.693 0.000 1.143 105 L HN 0.725 nan 8.230 nan 0.000 0.452 106 I N 3.665 124.295 120.570 0.100 0.000 2.362 106 I HA 0.381 4.552 4.170 0.001 0.000 0.289 106 I C -0.156 176.120 176.117 0.264 0.000 0.994 106 I CA -0.492 61.000 61.300 0.321 0.000 1.158 106 I CB 1.488 39.703 38.000 0.358 0.000 1.315 106 I HN 0.763 nan 8.210 nan 0.000 0.451 107 c N 7.518 126.304 118.600 0.310 0.000 2.255 107 c HA 0.740 5.311 4.570 0.001 0.000 0.326 107 c C 0.323 174.337 174.090 -0.127 0.000 1.258 107 c CA -0.265 56.100 56.329 0.059 0.000 1.676 107 c CB -0.534 41.868 42.510 -0.180 0.000 2.314 107 c HN 0.648 nan 8.230 nan 0.000 0.509 108 F N 7.526 127.352 119.950 -0.206 0.000 2.332 108 F HA 0.677 5.205 4.527 0.001 0.000 0.368 108 F C -0.126 175.485 175.800 -0.316 0.000 1.110 108 F CA -1.235 56.512 58.000 -0.421 0.000 1.087 108 F CB 0.207 38.940 39.000 -0.445 0.000 1.235 108 F HN 0.590 nan 8.300 nan 0.000 0.470 109 I N 2.953 123.343 120.570 -0.299 0.000 2.331 109 I HA 0.607 4.777 4.170 0.001 0.000 0.292 109 I C -0.551 175.564 176.117 -0.004 0.000 0.998 109 I CA -1.018 60.159 61.300 -0.206 0.000 1.267 109 I CB 0.611 38.421 38.000 -0.316 0.000 1.386 109 I HN 0.619 nan 8.210 nan 0.000 0.476 110 D N 1.139 121.583 120.400 0.074 0.000 2.615 110 D HA 0.656 5.296 4.640 0.001 0.000 0.267 110 D C 0.070 176.520 176.300 0.251 0.000 1.236 110 D CA -0.310 53.823 54.000 0.221 0.000 0.839 110 D CB 1.735 42.566 40.800 0.052 0.000 1.380 110 D HN 1.018 nan 8.370 nan 0.000 0.433 111 K N -1.229 119.287 120.400 0.193 0.000 3.251 111 K HA 0.023 4.343 4.320 0.001 0.000 0.282 111 K C -0.220 176.493 176.600 0.189 0.000 1.201 111 K CA 1.398 57.757 56.287 0.120 0.000 0.827 111 K CB -3.011 29.534 32.500 0.073 0.000 1.286 111 K HN 1.739 nan 8.250 nan 0.000 0.503 112 F N -2.566 117.385 119.950 0.002 0.000 2.661 112 F HA 0.941 5.469 4.527 0.001 0.000 0.347 112 F C 0.253 176.092 175.800 0.064 0.000 1.086 112 F CA -0.923 57.044 58.000 -0.054 0.000 1.016 112 F CB 1.657 40.474 39.000 -0.306 0.000 1.368 112 F HN 0.521 nan 8.300 nan 0.000 0.505 113 T N 1.427 116.051 114.554 0.115 0.000 3.168 113 T HA 0.370 4.721 4.350 0.001 0.000 0.373 113 T C -3.336 171.556 174.700 0.321 0.000 1.681 113 T CA -0.951 61.192 62.100 0.072 0.000 1.135 113 T CB 1.520 70.451 68.868 0.107 0.000 1.477 113 T HN 0.698 nan 8.240 nan 0.000 0.480 114 P HA 0.341 nan 4.420 nan 0.000 0.274 114 P C -2.547 174.594 177.300 -0.266 0.000 1.246 114 P CA -1.424 61.626 63.100 -0.083 0.000 0.795 114 P CB -0.130 31.562 31.700 -0.014 0.000 1.006 115 P HA 0.047 nan 4.420 nan 0.000 0.237 115 P C -0.666 176.022 177.300 -1.019 0.000 1.701 115 P CA 0.414 62.534 63.100 -1.633 0.000 0.955 115 P CB -0.406 29.727 31.700 -2.612 0.000 1.937 116 V N 1.356 121.147 119.914 -0.205 0.000 2.668 116 V HA 0.475 4.595 4.120 0.001 0.000 0.304 116 V C -0.248 175.902 176.094 0.095 0.000 1.071 116 V CA -0.811 61.462 62.300 -0.046 0.000 0.894 116 V CB 2.728 34.492 31.823 -0.098 0.000 1.008 116 V HN 0.093 nan 8.190 nan 0.000 0.425 117 V N 3.381 123.377 119.914 0.137 0.000 3.077 117 V HA 0.758 4.878 4.120 0.001 0.000 0.299 117 V C -0.431 175.618 176.094 -0.075 0.000 1.276 117 V CA 0.269 62.570 62.300 0.001 0.000 0.993 117 V CB 2.536 34.369 31.823 0.016 0.000 1.076 117 V HN 1.053 nan 8.190 nan 0.000 0.434 118 N N 3.673 122.258 118.700 -0.191 0.000 2.424 118 N HA 0.733 5.473 4.740 0.001 0.000 0.271 118 N C -1.119 174.221 175.510 -0.283 0.000 0.985 118 N CA -0.161 52.771 53.050 -0.196 0.000 0.921 118 N CB 1.888 40.257 38.487 -0.196 0.000 1.149 118 N HN 0.770 nan 8.380 nan 0.000 0.492 119 V N 1.383 121.084 119.914 -0.355 0.000 2.604 119 V HA 0.833 4.953 4.120 0.001 0.000 0.305 119 V C -0.090 175.718 176.094 -0.477 0.000 1.043 119 V CA -0.455 61.499 62.300 -0.576 0.000 0.888 119 V CB 1.869 33.003 31.823 -1.147 0.000 0.995 119 V HN 0.958 nan 8.190 nan 0.000 0.429 120 T N 0.724 114.987 114.554 -0.486 0.000 2.993 120 T HA 0.523 4.874 4.350 0.001 0.000 0.312 120 T C -1.139 173.348 174.700 -0.355 0.000 1.115 120 T CA -0.648 61.262 62.100 -0.317 0.000 1.027 120 T CB 1.160 69.924 68.868 -0.173 0.000 1.116 120 T HN 0.498 nan 8.240 nan 0.000 0.464 121 W N 1.490 122.721 121.300 -0.116 0.000 2.375 121 W HA 0.726 5.387 4.660 0.000 0.000 0.336 121 W C -0.417 176.013 176.519 -0.147 0.000 1.160 121 W CA -1.079 56.187 57.345 -0.133 0.000 1.266 121 W CB 1.049 30.429 29.460 -0.134 0.000 1.195 121 W HN 0.435 nan 8.180 nan 0.000 0.599 122 L N 2.945 124.244 121.223 0.126 0.000 2.471 122 L HA 0.489 4.829 4.340 0.001 0.000 0.263 122 L C 0.220 177.010 176.870 -0.133 0.000 0.985 122 L CA -0.925 53.912 54.840 -0.005 0.000 0.868 122 L CB 0.910 42.979 42.059 0.017 0.000 1.203 122 L HN 0.486 nan 8.230 nan 0.000 0.429 123 R N 2.481 122.851 120.500 -0.216 0.000 2.296 123 R HA 0.388 4.728 4.340 0.001 0.000 0.327 123 R C 0.420 176.727 176.300 0.013 0.000 1.137 123 R CA -0.431 55.519 56.100 -0.250 0.000 1.020 123 R CB -0.491 29.655 30.300 -0.256 0.000 1.110 123 R HN 0.766 nan 8.270 nan 0.000 0.499 124 N N 1.500 120.263 118.700 0.104 0.000 2.753 124 N HA -0.176 4.564 4.740 0.001 0.000 0.252 124 N C 1.016 176.557 175.510 0.051 0.000 1.071 124 N CA 1.364 54.474 53.050 0.100 0.000 0.690 124 N CB -1.436 37.113 38.487 0.104 0.000 0.906 124 N HN 1.721 nan 8.380 nan 0.000 0.552 125 G N -2.144 106.681 108.800 0.040 0.000 2.205 125 G HA2 -0.292 3.668 3.960 0.001 0.000 0.269 125 G HA3 -0.292 3.668 3.960 0.001 0.000 0.269 125 G C 0.245 175.150 174.900 0.007 0.000 0.977 125 G CA 1.872 46.983 45.100 0.017 0.000 0.652 125 G HN 1.132 nan 8.290 nan 0.000 0.539 126 K N 0.204 120.609 120.400 0.007 0.000 2.207 126 K HA 0.837 5.157 4.320 0.001 0.000 0.255 126 K C -2.641 173.957 176.600 -0.004 0.000 0.941 126 K CA -1.574 54.715 56.287 0.002 0.000 0.825 126 K CB 1.171 33.677 32.500 0.009 0.000 1.119 126 K HN 0.111 nan 8.250 nan 0.000 0.430 127 P HA 0.189 nan 4.420 nan 0.000 0.268 127 P C -0.715 176.593 177.300 0.013 0.000 1.204 127 P CA -0.263 62.841 63.100 0.008 0.000 0.768 127 P CB 0.738 32.441 31.700 0.005 0.000 0.842 128 V N 0.406 120.338 119.914 0.031 0.000 2.569 128 V HA 0.787 4.907 4.120 0.001 0.000 0.301 128 V C -0.373 175.765 176.094 0.073 0.000 1.044 128 V CA -0.661 61.652 62.300 0.022 0.000 0.874 128 V CB 1.621 33.414 31.823 -0.049 0.000 1.002 128 V HN 0.610 nan 8.190 nan 0.000 0.424 129 T N -0.551 114.041 114.554 0.063 0.000 3.318 129 T HA 0.511 4.862 4.350 0.001 0.000 0.304 129 T C -0.349 174.392 174.700 0.068 0.000 1.051 129 T CA -0.291 61.865 62.100 0.093 0.000 1.546 129 T CB 0.397 69.326 68.868 0.102 0.000 0.875 129 T HN 0.801 nan 8.240 nan 0.000 0.578 130 T N 1.229 115.814 114.554 0.051 0.000 3.066 130 T HA 0.644 4.995 4.350 0.001 0.000 0.318 130 T C 1.161 175.885 174.700 0.040 0.000 0.979 130 T CA 0.039 62.166 62.100 0.044 0.000 1.025 130 T CB 0.889 69.778 68.868 0.034 0.000 1.002 130 T HN 1.248 nan 8.240 nan 0.000 0.453 131 G N 2.033 110.865 108.800 0.053 0.000 2.234 131 G HA2 -0.276 3.684 3.960 0.001 0.000 0.235 131 G HA3 -0.276 3.684 3.960 0.001 0.000 0.235 131 G C 0.477 175.421 174.900 0.074 0.000 0.997 131 G CA 0.092 45.223 45.100 0.051 0.000 0.623 131 G HN 1.461 nan 8.290 nan 0.000 0.514 132 V N 0.220 120.190 119.914 0.093 0.000 3.672 132 V HA 0.620 4.740 4.120 0.001 0.000 0.301 132 V C 0.523 176.740 176.094 0.204 0.000 1.123 132 V CA 1.189 63.586 62.300 0.162 0.000 1.210 132 V CB 1.305 33.284 31.823 0.259 0.000 1.089 132 V HN 2.319 nan 8.190 nan 0.000 0.491 133 S N 0.583 116.454 115.700 0.286 0.000 2.615 133 S HA 0.741 5.211 4.470 0.001 0.000 0.268 133 S C -1.127 173.586 174.600 0.188 0.000 1.146 133 S CA -0.379 57.969 58.200 0.246 0.000 0.818 133 S CB 1.805 65.166 63.200 0.269 0.000 1.111 133 S HN 1.484 nan 8.310 nan 0.000 0.465 134 E N -0.860 119.370 120.200 0.050 0.000 2.430 134 E HA 0.696 5.046 4.350 0.001 0.000 0.279 134 E C -0.853 175.682 176.600 -0.108 0.000 1.003 134 E CA -1.203 55.033 56.400 -0.274 0.000 0.801 134 E CB 1.127 30.456 29.700 -0.619 0.000 1.313 134 E HN 0.999 nan 8.360 nan 0.000 0.459 135 T N 0.584 115.032 114.554 -0.178 0.000 2.823 135 T HA 0.591 4.941 4.350 0.001 0.000 0.279 135 T C 0.645 175.301 174.700 -0.073 0.000 0.998 135 T CA -0.518 61.575 62.100 -0.012 0.000 0.994 135 T CB 0.726 69.624 68.868 0.049 0.000 0.960 135 T HN 0.770 nan 8.240 nan 0.000 0.448 136 V N 0.653 120.598 119.914 0.051 0.000 4.012 136 V HA 0.502 4.622 4.120 0.001 0.000 0.284 136 V C 0.084 176.127 176.094 -0.084 0.000 1.020 136 V CA -0.375 61.935 62.300 0.017 0.000 1.039 136 V CB -0.349 31.604 31.823 0.217 0.000 1.203 136 V HN 0.575 nan 8.190 nan 0.000 0.456 137 F N 1.587 121.710 119.950 0.289 0.000 2.445 137 F HA 0.572 5.099 4.527 0.000 0.000 0.359 137 F C 0.425 176.417 175.800 0.320 0.000 1.101 137 F CA -0.241 57.969 58.000 0.351 0.000 1.177 137 F CB 0.161 39.426 39.000 0.443 0.000 1.110 137 F HN 0.299 nan 8.300 nan 0.000 0.522 138 L N 6.186 127.607 121.223 0.330 0.000 2.307 138 L HA 0.475 4.815 4.340 0.001 0.000 0.282 138 L C -2.172 174.733 176.870 0.059 0.000 1.051 138 L CA -2.177 52.776 54.840 0.187 0.000 0.804 138 L CB 1.116 43.281 42.059 0.176 0.000 1.197 138 L HN 0.336 nan 8.230 nan 0.000 0.431 139 P HA 0.327 nan 4.420 nan 0.000 0.277 139 P C -1.063 176.115 177.300 -0.203 0.000 1.240 139 P CA -0.495 62.453 63.100 -0.253 0.000 0.798 139 P CB 1.318 32.895 31.700 -0.204 0.000 0.979 140 R N -0.181 120.150 120.500 -0.282 0.000 2.892 140 R HA 0.474 4.814 4.340 0.001 0.000 0.265 140 R C 1.617 177.742 176.300 -0.292 0.000 1.025 140 R CA -0.496 55.471 56.100 -0.222 0.000 0.982 140 R CB 0.700 30.884 30.300 -0.194 0.000 1.185 140 R HN 0.418 nan 8.270 nan 0.000 0.484 141 E N 0.863 120.900 120.200 -0.272 0.000 2.152 141 E HA -0.166 4.184 4.350 0.001 0.000 0.192 141 E C 0.980 177.209 176.600 -0.617 0.000 0.983 141 E CA 1.729 57.910 56.400 -0.366 0.000 0.818 141 E CB -0.584 28.983 29.700 -0.222 0.000 0.758 141 E HN 0.772 nan 8.360 nan 0.000 0.467 142 D N -1.708 118.445 120.400 -0.411 0.000 2.363 142 D HA -0.140 4.500 4.640 0.001 0.000 0.226 142 D C 0.453 176.555 176.300 -0.330 0.000 1.020 142 D CA 0.815 54.614 54.000 -0.334 0.000 0.892 142 D CB -0.205 40.513 40.800 -0.137 0.000 0.900 142 D HN 0.593 nan 8.370 nan 0.000 0.531 143 H N -1.803 117.175 119.070 -0.153 0.000 3.844 143 H HA -0.136 4.420 4.556 0.000 0.000 0.156 143 H C 0.425 175.562 175.328 -0.319 0.000 0.843 143 H CA 0.840 56.752 56.048 -0.226 0.000 1.249 143 H CB -1.773 27.912 29.762 -0.128 0.000 0.886 143 H HN 0.263 nan 8.280 nan 0.000 0.444 144 L N -0.064 121.070 121.223 -0.148 0.000 2.540 144 L HA 0.355 4.695 4.340 0.001 0.000 0.215 144 L C 1.004 177.684 176.870 -0.317 0.000 1.204 144 L CA 0.149 54.945 54.840 -0.073 0.000 0.841 144 L CB 0.079 42.123 42.059 -0.025 0.000 1.420 144 L HN -0.185 nan 8.230 nan 0.000 0.519 145 F N -1.112 118.551 119.950 -0.478 0.000 2.661 145 F HA 0.673 5.201 4.527 0.001 0.000 0.347 145 F C 0.069 175.654 175.800 -0.358 0.000 1.086 145 F CA -0.869 56.866 58.000 -0.441 0.000 1.016 145 F CB 1.194 39.875 39.000 -0.532 0.000 1.368 145 F HN 0.221 nan 8.300 nan 0.000 0.505 146 R N 0.245 120.833 120.500 0.146 0.000 2.774 146 R HA 0.707 5.047 4.340 0.001 0.000 0.272 146 R C -1.603 174.863 176.300 0.275 0.000 1.000 146 R CA -1.258 54.990 56.100 0.247 0.000 0.906 146 R CB 3.127 33.533 30.300 0.177 0.000 1.227 146 R HN 0.579 nan 8.270 nan 0.000 0.468 147 K N 1.399 121.893 120.400 0.157 0.000 2.578 147 K HA 0.403 4.724 4.320 0.001 0.000 0.269 147 K C -1.884 174.639 176.600 -0.128 0.000 0.941 147 K CA -0.580 55.743 56.287 0.059 0.000 0.847 147 K CB 1.409 33.873 32.500 -0.059 0.000 1.397 147 K HN 0.312 nan 8.250 nan 0.000 0.422 148 F N 2.122 121.940 119.950 -0.220 0.000 2.467 148 F HA 0.407 4.934 4.527 0.000 0.000 0.336 148 F C -0.266 175.128 175.800 -0.678 0.000 1.123 148 F CA -0.494 57.283 58.000 -0.371 0.000 0.964 148 F CB 1.558 40.314 39.000 -0.406 0.000 1.136 148 F HN 0.448 nan 8.300 nan 0.000 0.447 149 H N 1.821 120.677 119.070 -0.356 0.000 2.495 149 H HA 0.536 5.092 4.556 0.001 0.000 0.348 149 H C -1.434 173.906 175.328 0.020 0.000 1.113 149 H CA -0.762 55.173 56.048 -0.189 0.000 1.195 149 H CB 1.345 31.045 29.762 -0.103 0.000 1.521 149 H HN 0.401 nan 8.280 nan 0.000 0.509 150 Y N 1.381 121.978 120.300 0.496 0.000 2.331 150 Y HA 0.534 5.084 4.550 0.000 0.000 0.334 150 Y C -0.180 175.745 175.900 0.041 0.000 0.960 150 Y CA -1.040 57.225 58.100 0.276 0.000 1.130 150 Y CB 0.944 39.493 38.460 0.149 0.000 1.164 150 Y HN 0.517 nan 8.280 nan 0.000 0.458 151 L N 4.647 125.713 121.223 -0.263 0.000 2.337 151 L HA 0.711 5.051 4.340 0.001 0.000 0.269 151 L C -2.790 173.932 176.870 -0.246 0.000 1.018 151 L CA -2.217 52.247 54.840 -0.627 0.000 0.876 151 L CB 0.718 41.689 42.059 -1.813 0.000 1.236 151 L HN 0.370 nan 8.230 nan 0.000 0.436 152 P HA 0.579 nan 4.420 nan 0.000 0.275 152 P C -1.115 176.324 177.300 0.232 0.000 1.227 152 P CA 0.097 63.262 63.100 0.108 0.000 0.781 152 P CB 1.202 32.926 31.700 0.040 0.000 0.906 153 F N 1.715 121.646 119.950 -0.031 0.000 2.754 153 F HA 0.631 5.159 4.527 0.001 0.000 0.320 153 F C -2.047 173.767 175.800 0.023 0.000 1.156 153 F CA -2.133 55.889 58.000 0.037 0.000 0.950 153 F CB 0.351 39.442 39.000 0.151 0.000 1.388 153 F HN 0.071 nan 8.300 nan 0.000 0.485 154 L N 4.619 125.780 121.223 -0.104 0.000 2.277 154 L HA 0.573 4.913 4.340 0.001 0.000 0.284 154 L C -2.340 174.363 176.870 -0.279 0.000 1.028 154 L CA -2.648 52.044 54.840 -0.245 0.000 0.835 154 L CB 0.359 42.384 42.059 -0.056 0.000 1.215 154 L HN 0.468 nan 8.230 nan 0.000 0.425 155 P HA -0.108 nan 4.420 nan 0.000 0.260 155 P C 0.501 177.809 177.300 0.012 0.000 1.147 155 P CA 0.582 63.511 63.100 -0.287 0.000 0.758 155 P CB 0.317 31.848 31.700 -0.282 0.000 0.744 156 S N 2.426 118.257 115.700 0.217 0.000 3.163 156 S HA -0.143 4.327 4.470 0.001 0.000 0.445 156 S C 1.149 175.787 174.600 0.064 0.000 3.006 156 S CA 2.233 60.520 58.200 0.145 0.000 3.119 156 S CB -0.979 62.304 63.200 0.140 0.000 0.349 156 S HN 1.122 nan 8.310 nan 0.000 1.372 157 T N -0.709 113.902 114.554 0.095 0.000 3.679 157 T HA 0.536 4.886 4.350 0.001 0.000 0.168 157 T C 0.755 175.527 174.700 0.120 0.000 0.498 157 T CA 1.233 63.377 62.100 0.073 0.000 0.893 157 T CB -1.269 67.642 68.868 0.071 0.000 0.646 157 T HN 1.824 nan 8.240 nan 0.000 0.277 158 E N 0.935 121.202 120.200 0.111 0.000 2.722 158 E HA 0.467 4.818 4.350 0.001 0.000 0.179 158 E C -0.675 175.983 176.600 0.096 0.000 0.918 158 E CA 0.374 56.831 56.400 0.095 0.000 1.334 158 E CB -0.313 29.431 29.700 0.074 0.000 1.064 158 E HN 0.711 nan 8.360 nan 0.000 0.513 159 D N -0.532 119.939 120.400 0.119 0.000 2.382 159 D HA 0.516 5.157 4.640 0.001 0.000 0.245 159 D C 0.182 176.578 176.300 0.160 0.000 1.120 159 D CA 0.955 55.059 54.000 0.174 0.000 0.890 159 D CB 1.886 42.838 40.800 0.253 0.000 1.201 159 D HN 0.629 nan 8.370 nan 0.000 0.433 160 V N 2.871 122.942 119.914 0.262 0.000 2.350 160 V HA 0.397 4.517 4.120 0.001 0.000 0.285 160 V C -1.161 175.225 176.094 0.487 0.000 1.014 160 V CA -0.718 61.744 62.300 0.269 0.000 0.831 160 V CB 0.464 32.379 31.823 0.154 0.000 1.000 160 V HN 0.363 nan 8.190 nan 0.000 0.433 161 Y N 2.750 123.162 120.300 0.187 0.000 2.352 161 Y HA 0.748 5.298 4.550 0.001 0.000 0.326 161 Y C 0.043 176.092 175.900 0.248 0.000 1.166 161 Y CA -1.662 56.562 58.100 0.207 0.000 1.182 161 Y CB 1.822 40.398 38.460 0.192 0.000 1.216 161 Y HN 0.690 nan 8.280 nan 0.000 0.474 162 D N 0.883 121.474 120.400 0.319 0.000 2.879 162 D HA 0.180 4.820 4.640 0.001 0.000 0.236 162 D C -1.323 175.059 176.300 0.135 0.000 1.171 162 D CA -0.247 53.886 54.000 0.220 0.000 0.868 162 D CB 2.692 43.559 40.800 0.112 0.000 1.598 162 D HN 0.534 nan 8.370 nan 0.000 0.497 163 c N 2.531 121.129 118.600 -0.003 0.000 2.251 163 c HA 0.702 5.273 4.570 0.001 0.000 0.323 163 c C 0.506 174.417 174.090 -0.298 0.000 1.241 163 c CA -0.317 55.792 56.329 -0.366 0.000 1.601 163 c CB -1.107 41.110 42.510 -0.488 0.000 2.251 163 c HN 0.705 nan 8.230 nan 0.000 0.488 164 R N 4.444 124.745 120.500 -0.332 0.000 2.221 164 R HA 0.706 5.046 4.340 0.001 0.000 0.327 164 R C -1.026 175.078 176.300 -0.327 0.000 1.033 164 R CA -0.200 55.748 56.100 -0.254 0.000 0.887 164 R CB 0.663 30.846 30.300 -0.194 0.000 1.057 164 R HN 0.802 nan 8.270 nan 0.000 0.455 165 V N 3.459 123.208 119.914 -0.274 0.000 2.444 165 V HA 0.377 4.498 4.120 0.001 0.000 0.294 165 V C -0.322 175.634 176.094 -0.230 0.000 1.022 165 V CA -0.835 61.286 62.300 -0.299 0.000 0.850 165 V CB 1.630 33.263 31.823 -0.318 0.000 0.992 165 V HN 0.948 nan 8.190 nan 0.000 0.426 166 E N 3.043 123.102 120.200 -0.235 0.000 2.171 166 E HA 0.638 4.988 4.350 0.001 0.000 0.271 166 E C -1.319 175.150 176.600 -0.219 0.000 0.916 166 E CA -0.687 55.589 56.400 -0.208 0.000 0.774 166 E CB 2.240 31.809 29.700 -0.218 0.000 1.128 166 E HN 0.785 nan 8.360 nan 0.000 0.403 167 H N 2.141 121.025 119.070 -0.309 0.000 3.099 167 H HA 0.067 4.623 4.556 0.001 0.000 0.342 167 H C -0.019 175.213 175.328 -0.160 0.000 1.054 167 H CA -0.626 55.220 56.048 -0.335 0.000 1.328 167 H CB 0.480 30.082 29.762 -0.268 0.000 1.876 167 H HN 0.590 nan 8.280 nan 0.000 0.495 168 W N 2.860 123.835 121.300 -0.541 0.000 2.231 168 W HA -0.252 4.409 4.660 0.000 0.000 0.315 168 W C 1.922 178.362 176.519 -0.132 0.000 1.283 168 W CA 2.289 59.435 57.345 -0.333 0.000 1.303 168 W CB -1.302 27.922 29.460 -0.393 0.000 1.124 168 W HN 0.825 nan 8.180 nan 0.000 0.516 169 G N -0.270 108.666 108.800 0.227 0.000 2.534 169 G HA2 0.052 4.012 3.960 0.001 0.000 0.217 169 G HA3 0.052 4.012 3.960 0.001 0.000 0.217 169 G C 0.673 175.660 174.900 0.144 0.000 1.128 169 G CA -0.064 45.183 45.100 0.244 0.000 0.784 169 G HN 0.047 nan 8.290 nan 0.000 0.542 170 L N 0.645 121.934 121.223 0.111 0.000 2.350 170 L HA 0.315 4.655 4.340 0.001 0.000 0.275 170 L C 0.616 177.505 176.870 0.031 0.000 1.099 170 L CA -0.748 54.120 54.840 0.046 0.000 0.808 170 L CB 1.464 43.527 42.059 0.006 0.000 1.149 170 L HN 0.052 nan 8.230 nan 0.000 0.442 171 D N 0.624 121.035 120.400 0.019 0.000 2.085 171 D HA -0.001 4.639 4.640 0.001 0.000 0.199 171 D C 0.783 177.085 176.300 0.002 0.000 0.981 171 D CA 1.282 55.291 54.000 0.014 0.000 0.834 171 D CB 0.154 40.960 40.800 0.010 0.000 0.992 171 D HN 0.669 nan 8.370 nan 0.000 0.457 172 E N 0.628 120.822 120.200 -0.009 0.000 2.320 172 E HA 0.538 4.888 4.350 0.001 0.000 0.264 172 E C -2.725 173.853 176.600 -0.036 0.000 0.923 172 E CA -2.153 54.235 56.400 -0.021 0.000 0.796 172 E CB -0.156 29.533 29.700 -0.018 0.000 1.262 172 E HN -0.117 nan 8.360 nan 0.000 0.428 173 P HA 0.116 nan 4.420 nan 0.000 0.261 173 P C -0.625 176.633 177.300 -0.068 0.000 1.173 173 P CA -0.300 62.757 63.100 -0.073 0.000 0.760 173 P CB 0.295 31.951 31.700 -0.074 0.000 0.783 174 L N 5.228 126.399 121.223 -0.087 0.000 2.305 174 L HA 0.370 4.710 4.340 0.001 0.000 0.281 174 L C -0.953 175.867 176.870 -0.083 0.000 1.085 174 L CA -0.093 54.701 54.840 -0.077 0.000 0.813 174 L CB 0.046 42.048 42.059 -0.093 0.000 1.157 174 L HN 0.265 nan 8.230 nan 0.000 0.436 175 L N 4.812 126.010 121.223 -0.040 0.000 2.362 175 L HA 0.532 4.873 4.340 0.001 0.000 0.275 175 L C -0.706 176.199 176.870 0.058 0.000 0.998 175 L CA -0.845 53.987 54.840 -0.012 0.000 0.820 175 L CB 1.828 43.885 42.059 -0.004 0.000 1.270 175 L HN 0.532 nan 8.230 nan 0.000 0.415 176 K N 3.049 123.491 120.400 0.070 0.000 2.463 176 K HA 0.418 4.738 4.320 0.001 0.000 0.255 176 K C -0.871 175.867 176.600 0.230 0.000 0.942 176 K CA -0.582 55.776 56.287 0.117 0.000 0.814 176 K CB 0.759 33.269 32.500 0.017 0.000 1.122 176 K HN 0.464 nan 8.250 nan 0.000 0.425 177 H N 0.467 119.601 119.070 0.108 0.000 2.616 177 H HA 0.621 5.178 4.556 0.001 0.000 0.353 177 H C -1.130 174.362 175.328 0.273 0.000 1.170 177 H CA -1.069 55.083 56.048 0.173 0.000 1.212 177 H CB 1.289 31.116 29.762 0.109 0.000 1.653 177 H HN 0.708 nan 8.280 nan 0.000 0.537 178 W N 0.582 121.966 121.300 0.141 0.000 3.775 178 W HA 0.486 5.146 4.660 0.001 0.000 0.315 178 W C -1.654 174.871 176.519 0.009 0.000 1.169 178 W CA 0.239 57.602 57.345 0.032 0.000 1.266 178 W CB 0.765 30.236 29.460 0.019 0.000 1.269 178 W HN 1.117 nan 8.180 nan 0.000 0.471 179 E N 3.853 123.665 120.200 -0.646 0.000 2.416 179 E HA 0.475 4.825 4.350 0.001 0.000 0.273 179 E C -0.586 175.323 176.600 -1.151 0.000 0.935 179 E CA -0.226 55.776 56.400 -0.663 0.000 0.784 179 E CB 1.258 30.796 29.700 -0.270 0.000 1.301 179 E HN 0.893 nan 8.360 nan 0.000 0.454 180 F N 1.117 120.602 119.950 -0.775 0.000 2.128 180 F HA 0.266 4.793 4.527 0.001 0.000 0.295 180 F C 1.190 176.783 175.800 -0.345 0.000 1.100 180 F CA 2.727 60.402 58.000 -0.541 0.000 1.260 180 F CB -0.549 38.322 39.000 -0.217 0.000 1.009 180 F HN 1.125 nan 8.300 nan 0.000 0.476 181 D N 0.000 119.657 120.400 -1.238 0.000 6.856 181 D HA 0.000 4.640 4.640 0.001 0.000 0.175 181 D CA 0.000 53.350 54.000 -1.083 0.000 0.868 181 D CB 0.000 40.462 40.800 -0.562 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683