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 2xn9_1_D 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 0.000 176.240 176.600 -0.601 0.000 1.382 4 E CA 0.000 56.256 56.400 -0.240 0.000 0.976 4 E CB 0.000 29.599 29.700 -0.168 0.000 0.812 5 H N 0.922 119.973 119.070 -0.032 0.000 2.990 5 H HA 0.602 5.159 4.556 0.001 0.000 0.336 5 H C -1.205 174.049 175.328 -0.124 0.000 1.306 5 H CA -0.801 55.175 56.048 -0.119 0.000 1.118 5 H CB 1.997 31.741 29.762 -0.031 0.000 1.856 5 H HN 0.209 nan 8.280 nan 0.000 0.538 6 V N 2.422 122.276 119.914 -0.101 0.000 2.668 6 V HA 0.328 4.448 4.120 0.001 0.000 0.304 6 V C -0.150 175.909 176.094 -0.058 0.000 1.071 6 V CA -0.574 61.687 62.300 -0.065 0.000 0.894 6 V CB 2.090 33.861 31.823 -0.086 0.000 1.008 6 V HN 0.463 nan 8.190 nan 0.000 0.425 7 I N 5.618 126.229 120.570 0.068 0.000 2.354 7 I HA 0.540 4.711 4.170 0.001 0.000 0.292 7 I C -0.709 175.422 176.117 0.023 0.000 0.989 7 I CA -0.380 61.003 61.300 0.138 0.000 1.188 7 I CB 1.587 39.746 38.000 0.265 0.000 1.342 7 I HN 0.440 nan 8.210 nan 0.000 0.457 8 I N 5.985 126.520 120.570 -0.059 0.000 2.436 8 I HA 0.258 4.429 4.170 0.001 0.000 0.289 8 I C -0.211 175.629 176.117 -0.462 0.000 1.010 8 I CA -0.588 60.597 61.300 -0.192 0.000 1.098 8 I CB 1.915 39.829 38.000 -0.143 0.000 1.266 8 I HN 0.580 nan 8.210 nan 0.000 0.434 9 Q N 5.703 125.093 119.800 -0.684 0.000 2.322 9 Q HA 0.648 4.988 4.340 0.001 0.000 0.256 9 Q C -1.089 174.514 176.000 -0.663 0.000 0.960 9 Q CA -0.504 54.607 55.803 -1.153 0.000 0.934 9 Q CB 1.364 29.366 28.738 -1.228 0.000 1.200 9 Q HN 0.803 nan 8.270 nan 0.000 0.435 10 A N 4.897 127.342 122.820 -0.625 0.000 2.343 10 A HA 0.615 4.936 4.320 0.001 0.000 0.316 10 A C -1.184 176.229 177.584 -0.286 0.000 1.104 10 A CA -0.632 51.214 52.037 -0.318 0.000 0.768 10 A CB 1.228 20.139 19.000 -0.149 0.000 1.213 10 A HN 0.851 nan 8.150 nan 0.000 0.456 11 E N 0.636 120.774 120.200 -0.103 0.000 2.393 11 E HA 0.716 5.066 4.350 0.001 0.000 0.273 11 E C -1.411 175.310 176.600 0.202 0.000 0.918 11 E CA -0.597 55.804 56.400 0.002 0.000 0.773 11 E CB 2.580 32.315 29.700 0.058 0.000 1.275 11 E HN 0.703 nan 8.360 nan 0.000 0.451 12 F N -0.638 119.402 119.950 0.149 0.000 2.668 12 F HA 0.654 5.181 4.527 0.001 0.000 0.309 12 F C -2.036 173.892 175.800 0.213 0.000 1.117 12 F CA -1.069 57.026 58.000 0.158 0.000 0.951 12 F CB 1.125 40.225 39.000 0.168 0.000 1.323 12 F HN 0.452 nan 8.300 nan 0.000 0.451 13 Y N 2.454 122.964 120.300 0.350 0.000 2.477 13 Y HA 0.760 5.311 4.550 0.001 0.000 0.347 13 Y C -1.875 174.201 175.900 0.294 0.000 0.981 13 Y CA -1.319 56.937 58.100 0.260 0.000 1.033 13 Y CB 2.124 40.656 38.460 0.119 0.000 1.245 13 Y HN 0.910 nan 8.280 nan 0.000 0.455 14 L N 5.862 126.997 121.223 -0.147 0.000 2.381 14 L HA 0.603 4.944 4.340 0.001 0.000 0.274 14 L C -1.690 175.097 176.870 -0.139 0.000 0.988 14 L CA -0.385 54.412 54.840 -0.072 0.000 0.824 14 L CB 1.411 43.431 42.059 -0.065 0.000 1.263 14 L HN 0.650 nan 8.230 nan 0.000 0.410 15 N N 4.594 123.302 118.700 0.014 0.000 2.335 15 N HA 0.619 5.359 4.740 0.001 0.000 0.304 15 N C -2.145 173.373 175.510 0.014 0.000 1.135 15 N CA -1.330 51.746 53.050 0.044 0.000 0.817 15 N CB 1.859 40.416 38.487 0.115 0.000 1.294 15 N HN 0.463 nan 8.380 nan 0.000 0.497 16 P HA 0.201 nan 4.420 nan 0.000 0.257 16 P C -0.419 176.889 177.300 0.013 0.000 1.325 16 P CA 0.250 63.362 63.100 0.021 0.000 0.850 16 P CB 0.390 32.092 31.700 0.004 0.000 1.324 17 D N 0.819 121.215 120.400 -0.007 0.000 2.178 17 D HA -0.131 4.510 4.640 0.001 0.000 0.201 17 D C 0.529 176.807 176.300 -0.035 0.000 0.980 17 D CA 0.769 54.767 54.000 -0.004 0.000 0.842 17 D CB -0.316 40.488 40.800 0.007 0.000 0.948 17 D HN 0.185 nan 8.370 nan 0.000 0.472 18 Q N -0.491 119.246 119.800 -0.104 0.000 2.463 18 Q HA -0.165 4.176 4.340 0.001 0.000 0.299 18 Q C -0.877 174.987 176.000 -0.226 0.000 1.353 18 Q CA 0.471 56.203 55.803 -0.119 0.000 0.828 18 Q CB -2.241 26.560 28.738 0.106 0.000 1.157 18 Q HN 0.428 nan 8.270 nan 0.000 0.436 19 S N -1.468 113.979 115.700 -0.422 0.000 2.536 19 S HA 0.926 5.397 4.470 0.001 0.000 0.298 19 S C 0.178 174.498 174.600 -0.468 0.000 1.083 19 S CA -0.127 57.913 58.200 -0.266 0.000 0.995 19 S CB 2.753 65.918 63.200 -0.059 0.000 1.058 19 S HN 0.442 nan 8.310 nan 0.000 0.488 20 G N 0.429 109.083 108.800 -0.244 0.000 2.672 20 G HA2 0.689 4.649 3.960 0.001 0.000 0.292 20 G HA3 0.689 4.649 3.960 0.001 0.000 0.292 20 G C -1.748 172.897 174.900 -0.424 0.000 1.375 20 G CA -0.825 44.085 45.100 -0.316 0.000 0.890 20 G HN 0.726 nan 8.290 nan 0.000 0.476 21 E N -0.943 118.833 120.200 -0.707 0.000 2.390 21 E HA 0.520 4.871 4.350 0.001 0.000 0.277 21 E C -2.089 174.454 176.600 -0.095 0.000 0.939 21 E CA -0.703 55.466 56.400 -0.385 0.000 0.769 21 E CB 3.251 32.661 29.700 -0.483 0.000 1.251 21 E HN 0.329 nan 8.360 nan 0.000 0.450 22 F N 3.162 123.079 119.950 -0.055 0.000 2.607 22 F HA 0.531 5.058 4.527 0.001 0.000 0.322 22 F C -1.707 174.110 175.800 0.028 0.000 1.176 22 F CA -0.597 57.408 58.000 0.007 0.000 0.977 22 F CB 1.226 40.279 39.000 0.087 0.000 1.242 22 F HN 0.499 nan 8.300 nan 0.000 0.465 23 M N 4.728 124.068 119.600 -0.434 0.000 2.520 23 M HA 0.628 5.108 4.480 0.001 0.000 0.280 23 M C -2.408 173.521 176.300 -0.618 0.000 1.232 23 M CA -0.591 54.515 55.300 -0.324 0.000 0.892 23 M CB 1.754 34.323 32.600 -0.053 0.000 1.728 23 M HN 0.297 nan 8.290 nan 0.000 0.475 24 F N 1.268 120.748 119.950 -0.784 0.000 2.436 24 F HA 0.626 5.153 4.527 0.001 0.000 0.340 24 F C -0.270 175.370 175.800 -0.268 0.000 1.113 24 F CA 0.004 57.653 58.000 -0.585 0.000 1.022 24 F CB 1.330 39.867 39.000 -0.770 0.000 1.128 24 F HN 0.706 nan 8.300 nan 0.000 0.466 25 D N 3.930 124.319 120.400 -0.018 0.000 2.502 25 D HA 0.173 4.814 4.640 0.001 0.000 0.249 25 D C -1.641 174.754 176.300 0.158 0.000 1.092 25 D CA -0.331 53.709 54.000 0.066 0.000 0.839 25 D CB 1.405 42.203 40.800 -0.003 0.000 1.264 25 D HN 0.344 nan 8.370 nan 0.000 0.511 26 F N 4.131 124.119 119.950 0.063 0.000 2.361 26 F HA 0.224 4.751 4.527 0.001 0.000 0.364 26 F C 0.541 176.385 175.800 0.073 0.000 1.117 26 F CA -0.569 57.470 58.000 0.064 0.000 1.071 26 F CB 0.558 39.584 39.000 0.043 0.000 1.188 26 F HN 0.322 nan 8.300 nan 0.000 0.464 27 D N 4.139 124.230 120.400 -0.514 0.000 3.059 27 D HA -0.239 4.402 4.640 0.001 0.000 0.222 27 D C 1.237 177.466 176.300 -0.118 0.000 1.185 27 D CA 1.903 55.675 54.000 -0.380 0.000 0.904 27 D CB -1.143 39.338 40.800 -0.533 0.000 1.122 27 D HN 1.155 nan 8.370 nan 0.000 0.410 28 G N -1.033 107.751 108.800 -0.028 0.000 2.296 28 G HA2 -0.188 3.772 3.960 0.001 0.000 0.188 28 G HA3 -0.188 3.772 3.960 0.001 0.000 0.188 28 G C -0.237 174.721 174.900 0.096 0.000 1.000 28 G CA 0.106 45.230 45.100 0.041 0.000 0.672 28 G HN 0.353 nan 8.290 nan 0.000 0.483 29 D N 0.907 121.382 120.400 0.124 0.000 2.193 29 D HA 0.397 5.038 4.640 0.001 0.000 0.249 29 D C -0.095 176.324 176.300 0.199 0.000 1.034 29 D CA -0.282 53.813 54.000 0.160 0.000 0.902 29 D CB 1.722 42.644 40.800 0.204 0.000 1.182 29 D HN 0.380 nan 8.370 nan 0.000 0.436 30 E N 1.811 122.127 120.200 0.192 0.000 2.259 30 E HA 0.103 4.453 4.350 0.001 0.000 0.281 30 E C 0.616 177.409 176.600 0.321 0.000 1.037 30 E CA -0.301 56.224 56.400 0.209 0.000 0.854 30 E CB 0.758 30.577 29.700 0.198 0.000 1.051 30 E HN 0.399 nan 8.360 nan 0.000 0.409 31 I N 4.853 125.602 120.570 0.299 0.000 2.429 31 I HA 0.050 4.220 4.170 0.001 0.000 0.247 31 I C 0.442 176.929 176.117 0.616 0.000 1.099 31 I CA 0.539 62.127 61.300 0.479 0.000 1.422 31 I CB 0.012 38.209 38.000 0.328 0.000 1.112 31 I HN 0.461 nan 8.210 nan 0.000 0.430 32 F N -0.242 119.821 119.950 0.189 0.000 2.741 32 F HA 0.506 5.034 4.527 0.001 0.000 0.311 32 F C -0.823 175.008 175.800 0.051 0.000 1.149 32 F CA -1.207 56.767 58.000 -0.044 0.000 0.930 32 F CB 0.833 39.507 39.000 -0.545 0.000 1.312 32 F HN -0.051 nan 8.300 nan 0.000 0.450 33 H N -0.473 118.701 119.070 0.173 0.000 2.908 33 H HA 0.846 5.402 4.556 0.001 0.000 0.350 33 H C -1.916 173.603 175.328 0.319 0.000 1.217 33 H CA -1.277 54.877 56.048 0.177 0.000 1.168 33 H CB 1.629 31.462 29.762 0.119 0.000 1.891 33 H HN 0.664 nan 8.280 nan 0.000 0.566 34 V N 1.605 121.807 119.914 0.480 0.000 2.384 34 V HA 0.038 4.158 4.120 0.001 0.000 0.287 34 V C -0.170 176.133 176.094 0.349 0.000 1.020 34 V CA -0.576 61.914 62.300 0.318 0.000 0.850 34 V CB 1.048 33.024 31.823 0.256 0.000 0.987 34 V HN 0.785 nan 8.190 nan 0.000 0.436 35 D N 5.253 125.811 120.400 0.264 0.000 2.338 35 D HA 0.143 4.784 4.640 0.001 0.000 0.255 35 D C 1.109 177.488 176.300 0.132 0.000 1.237 35 D CA -0.192 53.941 54.000 0.223 0.000 0.883 35 D CB 0.927 41.838 40.800 0.185 0.000 1.087 35 D HN 0.321 nan 8.370 nan 0.000 0.485 36 M N 3.400 123.072 119.600 0.121 0.000 2.067 36 M HA -0.108 4.372 4.480 0.001 0.000 0.260 36 M C 2.081 178.423 176.300 0.070 0.000 1.069 36 M CA 1.333 56.686 55.300 0.087 0.000 1.117 36 M CB -1.603 31.051 32.600 0.090 0.000 1.334 36 M HN 0.562 nan 8.290 nan 0.000 0.407 37 A N 0.604 123.469 122.820 0.074 0.000 1.908 37 A HA -0.148 4.172 4.320 0.001 0.000 0.218 37 A C 2.366 179.981 177.584 0.052 0.000 1.181 37 A CA 2.942 55.016 52.037 0.062 0.000 0.627 37 A CB -0.881 18.157 19.000 0.063 0.000 0.818 37 A HN 0.549 nan 8.150 nan 0.000 0.445 38 K N -0.551 119.882 120.400 0.056 0.000 2.358 38 K HA 0.314 4.635 4.320 0.001 0.000 0.197 38 K C 0.670 177.290 176.600 0.034 0.000 1.025 38 K CA 0.624 56.938 56.287 0.045 0.000 1.104 38 K CB -0.638 31.892 32.500 0.050 0.000 0.855 38 K HN 0.578 nan 8.250 nan 0.000 0.531 39 K N 1.207 121.628 120.400 0.035 0.000 3.077 39 K HA -0.229 4.091 4.320 0.001 0.000 0.264 39 K C -0.340 176.262 176.600 0.003 0.000 1.008 39 K CA 1.193 57.489 56.287 0.015 0.000 0.740 39 K CB -1.764 30.737 32.500 0.001 0.000 1.273 39 K HN 0.933 nan 8.250 nan 0.000 0.477 40 E N -1.117 119.092 120.200 0.015 0.000 2.336 40 E HA 0.477 4.828 4.350 0.001 0.000 0.267 40 E C -0.846 175.738 176.600 -0.028 0.000 0.906 40 E CA -1.182 55.214 56.400 -0.006 0.000 0.781 40 E CB 1.623 31.325 29.700 0.003 0.000 1.261 40 E HN -0.015 nan 8.360 nan 0.000 0.436 41 T N 1.134 115.636 114.554 -0.087 0.000 2.806 41 T HA 0.364 4.715 4.350 0.001 0.000 0.290 41 T C -0.547 173.950 174.700 -0.338 0.000 0.966 41 T CA -0.575 61.386 62.100 -0.231 0.000 1.060 41 T CB 0.908 69.552 68.868 -0.373 0.000 0.927 41 T HN 0.318 nan 8.240 nan 0.000 0.485 42 V N 3.871 123.519 119.914 -0.444 0.000 2.349 42 V HA 0.311 4.432 4.120 0.001 0.000 0.284 42 V C -0.725 175.158 176.094 -0.351 0.000 1.014 42 V CA -1.306 60.773 62.300 -0.368 0.000 0.826 42 V CB 0.648 32.248 31.823 -0.372 0.000 1.009 42 V HN 0.874 nan 8.190 nan 0.000 0.431 43 W N 3.838 125.145 121.300 0.013 0.000 2.253 43 W HA 0.452 5.112 4.660 0.001 0.000 0.322 43 W C 1.496 178.019 176.519 0.007 0.000 1.342 43 W CA -0.393 57.014 57.345 0.103 0.000 1.218 43 W CB 0.357 29.853 29.460 0.060 0.000 1.205 43 W HN 0.488 nan 8.180 nan 0.000 0.551 44 R N 1.543 122.204 120.500 0.269 0.000 2.097 44 R HA -0.117 4.223 4.340 0.001 0.000 0.236 44 R C 0.273 176.486 176.300 -0.146 0.000 1.135 44 R CA 1.490 57.648 56.100 0.096 0.000 0.934 44 R CB -0.831 29.574 30.300 0.176 0.000 0.846 44 R HN 0.355 nan 8.270 nan 0.000 0.431 45 L N 1.146 122.026 121.223 -0.573 0.000 2.309 45 L HA 0.253 4.593 4.340 0.001 0.000 0.282 45 L C 1.328 177.846 176.870 -0.586 0.000 1.036 45 L CA 0.188 54.594 54.840 -0.723 0.000 0.806 45 L CB 1.381 42.759 42.059 -1.134 0.000 1.220 45 L HN 0.324 nan 8.230 nan 0.000 0.429 46 E N 1.272 121.270 120.200 -0.338 0.000 2.160 46 E HA -0.226 4.125 4.350 0.001 0.000 0.195 46 E C 0.890 177.283 176.600 -0.345 0.000 0.991 46 E CA 1.385 57.647 56.400 -0.229 0.000 0.810 46 E CB 0.561 30.169 29.700 -0.153 0.000 0.742 46 E HN 0.709 nan 8.360 nan 0.000 0.466 47 E N -0.156 119.774 120.200 -0.451 0.000 2.153 47 E HA -0.163 4.188 4.350 0.001 0.000 0.194 47 E C 1.753 177.780 176.600 -0.955 0.000 0.988 47 E CA 0.886 56.910 56.400 -0.627 0.000 0.811 47 E CB -0.259 29.119 29.700 -0.536 0.000 0.746 47 E HN 0.256 nan 8.360 nan 0.000 0.466 48 F N 0.497 119.961 119.950 -0.809 0.000 2.154 48 F HA -0.096 4.431 4.527 0.001 0.000 0.301 48 F C 2.337 177.399 175.800 -1.230 0.000 1.087 48 F CA 1.443 58.953 58.000 -0.817 0.000 1.274 48 F CB -1.349 37.469 39.000 -0.304 0.000 1.009 48 F HN 0.128 nan 8.300 nan 0.000 0.485 49 G N -0.215 107.890 108.800 -1.158 0.000 3.026 49 G HA2 -0.053 3.907 3.960 0.001 0.000 0.208 49 G HA3 -0.053 3.907 3.960 0.001 0.000 0.208 49 G C 1.431 175.967 174.900 -0.606 0.000 1.169 49 G CA -0.054 44.143 45.100 -1.504 0.000 0.788 49 G HN 0.390 nan 8.290 nan 0.000 0.533 50 R N -0.836 119.451 120.500 -0.355 0.000 2.476 50 R HA 0.307 4.648 4.340 0.001 0.000 0.276 50 R C 1.072 177.512 176.300 0.233 0.000 0.941 50 R CA -0.263 55.825 56.100 -0.020 0.000 1.088 50 R CB -0.236 30.109 30.300 0.075 0.000 1.216 50 R HN 0.411 nan 8.270 nan 0.000 0.533 51 F N 1.305 121.084 119.950 -0.284 0.000 2.582 51 F HA 0.419 4.947 4.527 0.001 0.000 0.290 51 F C 1.224 176.880 175.800 -0.241 0.000 1.115 51 F CA -0.330 57.535 58.000 -0.225 0.000 1.445 51 F CB 0.540 39.417 39.000 -0.204 0.000 1.126 51 F HN 0.052 nan 8.300 nan 0.000 0.574 52 A N 0.011 122.721 122.820 -0.183 0.000 2.564 52 A HA 0.710 5.031 4.320 0.001 0.000 0.288 52 A C -0.783 176.726 177.584 -0.124 0.000 1.164 52 A CA -0.302 51.637 52.037 -0.163 0.000 0.712 52 A CB 1.459 20.366 19.000 -0.154 0.000 1.303 52 A HN 0.048 nan 8.150 nan 0.000 0.418 53 S N -0.848 114.936 115.700 0.141 0.000 2.607 53 S HA 0.850 5.321 4.470 0.001 0.000 0.273 53 S C -1.325 173.457 174.600 0.304 0.000 1.148 53 S CA -0.547 57.846 58.200 0.321 0.000 0.833 53 S CB 1.583 64.871 63.200 0.147 0.000 1.130 53 S HN 1.900 nan 8.310 nan 0.000 0.470 54 F N 0.991 120.920 119.950 -0.034 0.000 2.623 54 F HA 0.569 5.096 4.527 0.001 0.000 0.323 54 F C -1.032 174.665 175.800 -0.171 0.000 1.158 54 F CA -0.429 57.444 58.000 -0.213 0.000 1.030 54 F CB 1.799 40.437 39.000 -0.603 0.000 1.280 54 F HN 0.838 nan 8.300 nan 0.000 0.474 55 E N 4.797 124.554 120.200 -0.739 0.000 2.129 55 E HA 0.506 4.856 4.350 0.001 0.000 0.283 55 E C 0.705 176.849 176.600 -0.759 0.000 1.080 55 E CA 0.566 56.622 56.400 -0.573 0.000 0.867 55 E CB 1.397 30.857 29.700 -0.400 0.000 1.056 55 E HN 0.727 nan 8.360 nan 0.000 0.404 56 A N 4.473 127.071 122.820 -0.369 0.000 1.958 56 A HA -0.308 4.012 4.320 0.001 0.000 0.221 56 A C 1.945 179.390 177.584 -0.232 0.000 1.178 56 A CA 2.040 53.953 52.037 -0.206 0.000 0.642 56 A CB -0.642 18.306 19.000 -0.086 0.000 0.816 56 A HN 0.698 nan 8.150 nan 0.000 0.453 57 Q N -0.120 119.544 119.800 -0.227 0.000 2.297 57 Q HA -0.067 4.273 4.340 0.001 0.000 0.208 57 Q C 1.820 177.708 176.000 -0.186 0.000 0.981 57 Q CA 1.792 57.493 55.803 -0.170 0.000 0.876 57 Q CB -0.934 27.723 28.738 -0.134 0.000 0.921 57 Q HN 0.566 nan 8.270 nan 0.000 0.446 58 G N -0.479 108.147 108.800 -0.289 0.000 2.408 58 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 58 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 58 G C 1.406 176.216 174.900 -0.150 0.000 1.150 58 G CA 0.774 45.758 45.100 -0.193 0.000 0.776 58 G HN 0.504 nan 8.290 nan 0.000 0.542 59 A N 0.652 123.292 122.820 -0.299 0.000 1.872 59 A HA 0.166 4.487 4.320 0.001 0.000 0.214 59 A C 2.416 179.869 177.584 -0.218 0.000 1.187 59 A CA 1.058 52.738 52.037 -0.595 0.000 0.614 59 A CB -0.431 17.990 19.000 -0.965 0.000 0.826 59 A HN 0.323 nan 8.150 nan 0.000 0.442 60 L N -0.555 120.587 121.223 -0.136 0.000 2.043 60 L HA -0.283 4.057 4.340 0.001 0.000 0.212 60 L C 3.097 179.942 176.870 -0.041 0.000 1.075 60 L CA 1.307 56.112 54.840 -0.058 0.000 0.752 60 L CB -0.622 41.407 42.059 -0.050 0.000 0.891 60 L HN 0.464 nan 8.230 nan 0.000 0.432 61 A N -0.002 122.789 122.820 -0.049 0.000 1.902 61 A HA -0.222 4.099 4.320 0.001 0.000 0.217 61 A C 2.026 179.609 177.584 -0.001 0.000 1.181 61 A CA 2.078 54.100 52.037 -0.025 0.000 0.623 61 A CB -0.594 18.393 19.000 -0.022 0.000 0.818 61 A HN 0.413 nan 8.150 nan 0.000 0.443 62 N N 0.171 118.886 118.700 0.024 0.000 2.084 62 N HA -0.109 4.631 4.740 0.001 0.000 0.190 62 N C 1.520 177.072 175.510 0.069 0.000 1.030 62 N CA 1.454 54.555 53.050 0.085 0.000 0.849 62 N CB -0.308 38.300 38.487 0.203 0.000 1.012 62 N HN 0.369 nan 8.380 nan 0.000 0.423 63 I N 0.973 121.580 120.570 0.062 0.000 2.208 63 I HA -0.209 3.962 4.170 0.001 0.000 0.245 63 I C 2.156 178.218 176.117 -0.092 0.000 1.097 63 I CA 0.899 62.222 61.300 0.038 0.000 1.363 63 I CB -1.505 36.543 38.000 0.080 0.000 1.051 63 I HN 0.067 nan 8.210 nan 0.000 0.413 64 A N 0.598 123.372 122.820 -0.077 0.000 1.908 64 A HA -0.164 4.156 4.320 0.001 0.000 0.218 64 A C 2.543 180.057 177.584 -0.116 0.000 1.181 64 A CA 1.974 53.942 52.037 -0.115 0.000 0.627 64 A CB -0.968 17.993 19.000 -0.064 0.000 0.818 64 A HN 0.259 nan 8.150 nan 0.000 0.445 65 V N 0.650 120.528 119.914 -0.060 0.000 2.427 65 V HA -0.221 3.899 4.120 0.001 0.000 0.248 65 V C 2.122 178.184 176.094 -0.053 0.000 1.051 65 V CA 2.183 64.458 62.300 -0.041 0.000 1.048 65 V CB -0.829 30.992 31.823 -0.003 0.000 0.666 65 V HN 0.514 nan 8.190 nan 0.000 0.456 66 D N 0.076 120.447 120.400 -0.049 0.000 2.097 66 D HA -0.194 4.447 4.640 0.001 0.000 0.195 66 D C 2.082 178.312 176.300 -0.116 0.000 0.989 66 D CA 1.467 55.453 54.000 -0.023 0.000 0.827 66 D CB -0.256 40.582 40.800 0.064 0.000 0.966 66 D HN 0.420 nan 8.370 nan 0.000 0.456 67 K N 0.834 120.996 120.400 -0.397 0.000 2.001 67 K HA -0.194 4.126 4.320 0.001 0.000 0.214 67 K C 2.083 178.553 176.600 -0.217 0.000 1.050 67 K CA 1.724 57.636 56.287 -0.626 0.000 0.934 67 K CB -0.178 31.823 32.500 -0.832 0.000 0.718 67 K HN 0.043 nan 8.250 nan 0.000 0.443 68 A N 1.482 124.209 122.820 -0.155 0.000 1.908 68 A HA -0.206 4.114 4.320 0.001 0.000 0.218 68 A C 1.869 179.429 177.584 -0.041 0.000 1.181 68 A CA 1.915 53.907 52.037 -0.074 0.000 0.627 68 A CB -0.702 18.262 19.000 -0.059 0.000 0.818 68 A HN 0.440 nan 8.150 nan 0.000 0.445 69 N N -0.254 118.424 118.700 -0.036 0.000 2.120 69 N HA -0.133 4.608 4.740 0.001 0.000 0.188 69 N C 1.631 177.140 175.510 -0.001 0.000 1.024 69 N CA 1.481 54.522 53.050 -0.014 0.000 0.852 69 N CB -0.600 37.885 38.487 -0.003 0.000 1.003 69 N HN 0.435 nan 8.380 nan 0.000 0.424 70 L N 1.998 123.236 121.223 0.024 0.000 2.013 70 L HA -0.155 4.186 4.340 0.001 0.000 0.212 70 L C 2.162 179.048 176.870 0.028 0.000 1.073 70 L CA 1.839 56.714 54.840 0.059 0.000 0.753 70 L CB -0.811 41.343 42.059 0.158 0.000 0.890 70 L HN 0.236 nan 8.230 nan 0.000 0.432 71 E N -0.358 119.857 120.200 0.024 0.000 2.058 71 E HA -0.261 4.090 4.350 0.001 0.000 0.194 71 E C 2.267 178.847 176.600 -0.035 0.000 0.997 71 E CA 1.944 58.352 56.400 0.013 0.000 0.801 71 E CB -0.279 29.435 29.700 0.024 0.000 0.746 71 E HN 0.654 nan 8.360 nan 0.000 0.450 72 I N 0.529 121.079 120.570 -0.032 0.000 2.163 72 I HA -0.330 3.841 4.170 0.001 0.000 0.243 72 I C 2.654 178.723 176.117 -0.079 0.000 1.085 72 I CA 1.045 62.315 61.300 -0.049 0.000 1.347 72 I CB -0.207 37.774 38.000 -0.031 0.000 1.044 72 I HN 0.293 nan 8.210 nan 0.000 0.408 73 M N -0.236 119.325 119.600 -0.065 0.000 2.099 73 M HA -0.149 4.332 4.480 0.001 0.000 0.262 73 M C 2.501 178.724 176.300 -0.127 0.000 1.067 73 M CA 1.887 57.142 55.300 -0.075 0.000 1.124 73 M CB -1.401 31.175 32.600 -0.040 0.000 1.353 73 M HN 0.238 nan 8.290 nan 0.000 0.410 74 T N 0.603 115.075 114.554 -0.137 0.000 2.620 74 T HA -0.256 4.095 4.350 0.001 0.000 0.267 74 T C 1.881 176.260 174.700 -0.535 0.000 1.044 74 T CA 2.110 64.074 62.100 -0.227 0.000 1.161 74 T CB -0.285 68.504 68.868 -0.132 0.000 0.862 74 T HN 0.367 nan 8.240 nan 0.000 0.438 75 K N 0.586 120.638 120.400 -0.580 0.000 2.057 75 K HA -0.067 4.254 4.320 0.001 0.000 0.207 75 K C 2.558 178.933 176.600 -0.375 0.000 1.049 75 K CA 1.094 56.941 56.287 -0.732 0.000 0.931 75 K CB -0.117 32.179 32.500 -0.339 0.000 0.714 75 K HN 0.132 nan 8.250 nan 0.000 0.440 76 R N 0.583 120.953 120.500 -0.218 0.000 2.127 76 R HA -0.081 4.259 4.340 0.001 0.000 0.238 76 R C 1.570 177.805 176.300 -0.108 0.000 1.134 76 R CA 1.769 57.795 56.100 -0.123 0.000 0.975 76 R CB -0.142 30.108 30.300 -0.083 0.000 0.865 76 R HN 0.266 nan 8.270 nan 0.000 0.447 77 S N 0.220 115.838 115.700 -0.137 0.000 2.710 77 S HA 0.066 4.537 4.470 0.001 0.000 0.224 77 S C 0.082 174.644 174.600 -0.063 0.000 0.948 77 S CA -0.236 57.913 58.200 -0.086 0.000 0.949 77 S CB -0.296 62.861 63.200 -0.072 0.000 0.778 77 S HN 0.373 nan 8.310 nan 0.000 0.498 78 N N 1.323 119.978 118.700 -0.076 0.000 2.716 78 N HA -0.243 4.497 4.740 0.001 0.000 0.250 78 N C -1.024 174.587 175.510 0.170 0.000 1.033 78 N CA 1.062 54.142 53.050 0.050 0.000 0.727 78 N CB -1.733 36.799 38.487 0.075 0.000 0.950 78 N HN 0.717 nan 8.380 nan 0.000 0.541 79 Y N -3.079 117.220 120.300 -0.002 0.000 3.477 79 Y HA -0.242 4.308 4.550 0.001 0.000 0.216 79 Y C 0.575 176.470 175.900 -0.008 0.000 1.296 79 Y CA 0.911 59.009 58.100 -0.004 0.000 1.535 79 Y CB -2.612 35.843 38.460 -0.007 0.000 1.482 79 Y HN 0.073 nan 8.280 nan 0.000 0.597 80 T N 3.123 117.713 114.554 0.061 0.000 2.769 80 T HA 0.293 4.644 4.350 0.001 0.000 0.293 80 T C -1.237 173.483 174.700 0.033 0.000 0.931 80 T CA -0.918 61.205 62.100 0.040 0.000 1.139 80 T CB 0.777 69.653 68.868 0.014 0.000 0.881 80 T HN 0.162 nan 8.240 nan 0.000 0.532 81 P HA 0.382 nan 4.420 nan 0.000 0.278 81 P C 0.180 177.488 177.300 0.014 0.000 1.258 81 P CA -0.888 62.224 63.100 0.020 0.000 0.811 81 P CB 0.904 32.607 31.700 0.004 0.000 1.063 82 I N 0.415 120.994 120.570 0.015 0.000 2.752 82 I HA -0.003 4.168 4.170 0.001 0.000 0.287 82 I C 0.061 176.197 176.117 0.032 0.000 1.188 82 I CA 0.345 61.660 61.300 0.026 0.000 1.427 82 I CB 0.509 38.531 38.000 0.037 0.000 1.365 82 I HN 0.298 nan 8.210 nan 0.000 0.585 83 T N 7.092 121.670 114.554 0.039 0.000 2.749 83 T HA 0.200 4.550 4.350 0.001 0.000 0.295 83 T C -0.058 174.692 174.700 0.085 0.000 0.936 83 T CA -0.607 61.522 62.100 0.049 0.000 1.060 83 T CB -0.082 68.809 68.868 0.038 0.000 0.904 83 T HN 0.504 nan 8.240 nan 0.000 0.500 84 N N 2.310 121.080 118.700 0.116 0.000 2.479 84 N HA 0.213 4.953 4.740 0.001 0.000 0.257 84 N C -0.687 174.930 175.510 0.179 0.000 1.232 84 N CA -0.184 52.988 53.050 0.204 0.000 0.920 84 N CB 1.104 39.751 38.487 0.267 0.000 1.105 84 N HN 0.261 nan 8.380 nan 0.000 0.444 85 V N 3.557 123.595 119.914 0.207 0.000 2.407 85 V HA 0.288 4.408 4.120 0.001 0.000 0.291 85 V C -2.061 174.062 176.094 0.049 0.000 1.018 85 V CA -1.677 60.687 62.300 0.106 0.000 0.842 85 V CB 1.957 33.813 31.823 0.055 0.000 0.996 85 V HN 0.581 nan 8.190 nan 0.000 0.426 86 P HA 0.229 nan 4.420 nan 0.000 0.269 86 P C -2.710 174.480 177.300 -0.185 0.000 1.209 86 P CA -1.312 61.724 63.100 -0.107 0.000 0.776 86 P CB 0.240 31.924 31.700 -0.028 0.000 0.876 87 P HA 0.159 nan 4.420 nan 0.000 0.276 87 P C -0.442 176.746 177.300 -0.187 0.000 1.244 87 P CA -0.182 62.772 63.100 -0.244 0.000 0.801 87 P CB 0.685 32.086 31.700 -0.498 0.000 1.006 88 E N 0.831 120.934 120.200 -0.161 0.000 2.175 88 E HA 0.444 4.794 4.350 0.001 0.000 0.278 88 E C -1.198 175.276 176.600 -0.211 0.000 0.969 88 E CA -0.949 55.362 56.400 -0.149 0.000 0.796 88 E CB 1.034 30.670 29.700 -0.106 0.000 1.104 88 E HN 0.076 nan 8.360 nan 0.000 0.395 89 V N 2.877 122.685 119.914 -0.176 0.000 2.667 89 V HA 0.544 4.665 4.120 0.001 0.000 0.308 89 V C -0.002 176.041 176.094 -0.085 0.000 1.048 89 V CA -0.526 61.663 62.300 -0.186 0.000 0.928 89 V CB 1.676 33.379 31.823 -0.201 0.000 1.004 89 V HN 0.936 nan 8.190 nan 0.000 0.444 90 T N 0.447 114.981 114.554 -0.034 0.000 2.971 90 T HA 0.736 5.087 4.350 0.001 0.000 0.304 90 T C -0.961 173.787 174.700 0.079 0.000 1.038 90 T CA -0.611 61.523 62.100 0.058 0.000 1.007 90 T CB 1.469 70.413 68.868 0.127 0.000 1.055 90 T HN 0.330 nan 8.240 nan 0.000 0.451 91 V N 3.920 123.885 119.914 0.086 0.000 2.612 91 V HA 0.888 5.008 4.120 0.001 0.000 0.301 91 V C -0.464 175.683 176.094 0.088 0.000 1.046 91 V CA -0.672 61.685 62.300 0.095 0.000 0.946 91 V CB 1.436 33.329 31.823 0.116 0.000 1.003 91 V HN 0.979 nan 8.190 nan 0.000 0.459 92 L N 2.744 123.980 121.223 0.022 0.000 2.838 92 L HA 0.723 5.064 4.340 0.001 0.000 0.266 92 L C -0.608 176.182 176.870 -0.133 0.000 1.040 92 L CA 0.027 54.859 54.840 -0.014 0.000 0.906 92 L CB 2.270 44.367 42.059 0.065 0.000 1.501 92 L HN 0.738 nan 8.230 nan 0.000 0.407 93 T N 0.337 114.815 114.554 -0.126 0.000 2.887 93 T HA 0.313 4.663 4.350 0.001 0.000 0.288 93 T C 0.820 175.501 174.700 -0.030 0.000 1.021 93 T CA 0.184 62.192 62.100 -0.153 0.000 1.000 93 T CB 1.128 69.856 68.868 -0.233 0.000 1.034 93 T HN 0.821 nan 8.240 nan 0.000 0.467 94 N N 3.210 121.898 118.700 -0.020 0.000 2.055 94 N HA -0.159 4.582 4.740 0.001 0.000 0.200 94 N C 0.363 175.867 175.510 -0.010 0.000 1.037 94 N CA 2.417 55.457 53.050 -0.016 0.000 0.881 94 N CB -0.140 38.319 38.487 -0.047 0.000 1.075 94 N HN 0.688 nan 8.380 nan 0.000 0.470 95 S N -2.156 113.540 115.700 -0.007 0.000 2.570 95 S HA 0.588 5.059 4.470 0.001 0.000 0.286 95 S C -3.006 171.622 174.600 0.047 0.000 1.099 95 S CA -1.585 56.623 58.200 0.013 0.000 0.913 95 S CB 1.966 65.165 63.200 -0.002 0.000 1.085 95 S HN 0.137 nan 8.310 nan 0.000 0.480 96 P HA -0.038 nan 4.420 nan 0.000 0.260 96 P C -0.188 177.185 177.300 0.123 0.000 1.147 96 P CA 0.126 63.282 63.100 0.093 0.000 0.758 96 P CB -0.159 31.579 31.700 0.064 0.000 0.744 97 V N 3.209 123.243 119.914 0.200 0.000 2.479 97 V HA 0.071 4.192 4.120 0.001 0.000 0.281 97 V C 0.824 177.073 176.094 0.259 0.000 1.031 97 V CA 0.333 62.809 62.300 0.294 0.000 1.038 97 V CB -0.382 31.759 31.823 0.531 0.000 0.981 97 V HN 0.402 nan 8.190 nan 0.000 0.478 98 E N 3.390 123.710 120.200 0.200 0.000 2.129 98 E HA 0.616 4.966 4.350 0.001 0.000 0.268 98 E C -0.010 176.683 176.600 0.154 0.000 0.900 98 E CA -0.348 56.156 56.400 0.172 0.000 0.755 98 E CB 1.527 31.276 29.700 0.083 0.000 1.117 98 E HN 0.838 nan 8.360 nan 0.000 0.410 99 L N 4.481 125.815 121.223 0.185 0.000 2.628 99 L HA 0.180 4.520 4.340 0.001 0.000 0.274 99 L C 0.863 177.730 176.870 -0.006 0.000 1.209 99 L CA 0.506 55.365 54.840 0.031 0.000 0.930 99 L CB -1.066 40.957 42.059 -0.060 0.000 1.183 99 L HN 0.858 nan 8.230 nan 0.000 0.492 100 R N 0.957 121.436 120.500 -0.035 0.000 3.336 100 R HA -0.143 4.198 4.340 0.001 0.000 0.260 100 R C 0.059 176.332 176.300 -0.046 0.000 1.032 100 R CA 1.212 57.287 56.100 -0.042 0.000 0.693 100 R CB -1.115 29.164 30.300 -0.036 0.000 1.134 100 R HN 0.994 nan 8.270 nan 0.000 0.433 101 E N 0.597 120.757 120.200 -0.067 0.000 2.317 101 E HA 0.251 4.602 4.350 0.001 0.000 0.270 101 E C -2.625 173.884 176.600 -0.151 0.000 0.899 101 E CA -2.318 54.033 56.400 -0.080 0.000 0.814 101 E CB 1.657 31.331 29.700 -0.044 0.000 1.296 101 E HN -0.140 nan 8.360 nan 0.000 0.404 102 P HA -0.069 nan 4.420 nan 0.000 0.257 102 P C -0.831 176.289 177.300 -0.300 0.000 1.162 102 P CA 0.505 63.455 63.100 -0.250 0.000 0.762 102 P CB 0.337 31.940 31.700 -0.162 0.000 0.753 103 N N 1.876 120.257 118.700 -0.533 0.000 2.701 103 N HA 0.548 5.288 4.740 0.001 0.000 0.290 103 N C -1.613 173.685 175.510 -0.353 0.000 1.338 103 N CA -0.589 52.193 53.050 -0.447 0.000 0.799 103 N CB 1.981 40.190 38.487 -0.462 0.000 1.491 103 N HN -0.071 nan 8.380 nan 0.000 0.540 104 V N 1.770 121.639 119.914 -0.074 0.000 2.577 104 V HA 0.463 4.583 4.120 0.001 0.000 0.303 104 V C -0.122 176.008 176.094 0.059 0.000 1.042 104 V CA -0.725 61.600 62.300 0.042 0.000 0.872 104 V CB 1.816 33.605 31.823 -0.057 0.000 0.998 104 V HN 0.478 nan 8.190 nan 0.000 0.423 105 L N 5.235 126.392 121.223 -0.110 0.000 2.305 105 L HA 0.536 4.876 4.340 0.001 0.000 0.281 105 L C -0.509 176.356 176.870 -0.007 0.000 1.085 105 L CA -0.060 54.556 54.840 -0.374 0.000 0.813 105 L CB 1.173 42.627 42.059 -1.008 0.000 1.157 105 L HN 0.510 nan 8.230 nan 0.000 0.436 106 I N 3.177 123.838 120.570 0.153 0.000 2.382 106 I HA 0.187 4.357 4.170 0.001 0.000 0.286 106 I C -0.552 175.769 176.117 0.341 0.000 1.002 106 I CA -0.309 61.207 61.300 0.360 0.000 1.135 106 I CB 1.656 39.864 38.000 0.347 0.000 1.288 106 I HN 0.530 nan 8.210 nan 0.000 0.448 107 c N 7.814 126.619 118.600 0.342 0.000 2.225 107 c HA 0.399 4.970 4.570 0.001 0.000 0.328 107 c C -0.226 173.872 174.090 0.013 0.000 1.187 107 c CA -0.495 55.853 56.329 0.032 0.000 1.665 107 c CB -0.709 41.568 42.510 -0.388 0.000 2.253 107 c HN 0.576 nan 8.230 nan 0.000 0.497 108 F N 7.925 127.760 119.950 -0.193 0.000 2.361 108 F HA 0.636 5.164 4.527 0.001 0.000 0.364 108 F C -0.235 175.389 175.800 -0.293 0.000 1.120 108 F CA -1.433 56.340 58.000 -0.378 0.000 1.102 108 F CB 0.465 39.272 39.000 -0.321 0.000 1.183 108 F HN 0.468 nan 8.300 nan 0.000 0.476 109 I N 5.961 126.154 120.570 -0.629 0.000 2.312 109 I HA 0.312 4.483 4.170 0.001 0.000 0.290 109 I C -0.565 175.212 176.117 -0.566 0.000 1.008 109 I CA -0.411 60.558 61.300 -0.550 0.000 1.226 109 I CB 1.085 38.818 38.000 -0.446 0.000 1.371 109 I HN 0.430 nan 8.210 nan 0.000 0.468 110 D N 5.637 125.732 120.400 -0.509 0.000 2.547 110 D HA 0.336 4.977 4.640 0.001 0.000 0.231 110 D C -0.520 175.758 176.300 -0.036 0.000 1.099 110 D CA -0.596 53.160 54.000 -0.406 0.000 0.901 110 D CB 1.626 41.988 40.800 -0.729 0.000 1.478 110 D HN 0.419 nan 8.370 nan 0.000 0.471 111 K N 0.998 121.367 120.400 -0.051 0.000 3.150 111 K HA -0.203 4.118 4.320 0.001 0.000 0.267 111 K C -0.593 176.014 176.600 0.012 0.000 1.028 111 K CA 0.610 56.863 56.287 -0.057 0.000 0.753 111 K CB -2.023 30.440 32.500 -0.062 0.000 1.288 111 K HN 0.367 nan 8.250 nan 0.000 0.473 112 F N -2.349 117.529 119.950 -0.119 0.000 2.611 112 F HA 0.844 5.371 4.527 0.001 0.000 0.324 112 F C -0.192 175.637 175.800 0.048 0.000 1.061 112 F CA -1.012 56.898 58.000 -0.151 0.000 0.954 112 F CB 2.416 41.181 39.000 -0.391 0.000 1.301 112 F HN -0.126 nan 8.300 nan 0.000 0.482 113 T N 2.076 116.758 114.554 0.214 0.000 2.957 113 T HA 0.463 4.813 4.350 0.001 0.000 0.336 113 T C -3.156 171.760 174.700 0.361 0.000 1.462 113 T CA -1.225 61.017 62.100 0.237 0.000 1.073 113 T CB 1.957 70.902 68.868 0.128 0.000 1.319 113 T HN 0.628 nan 8.240 nan 0.000 0.485 114 P HA 0.317 nan 4.420 nan 0.000 0.273 114 P C -2.681 174.540 177.300 -0.130 0.000 1.250 114 P CA -1.385 61.731 63.100 0.026 0.000 0.793 114 P CB -0.315 31.413 31.700 0.046 0.000 1.011 115 P HA 0.145 nan 4.420 nan 0.000 0.225 115 P C -0.787 175.824 177.300 -1.149 0.000 1.813 115 P CA 0.098 62.339 63.100 -1.431 0.000 1.013 115 P CB -0.150 29.869 31.700 -2.802 0.000 1.961 116 V N 2.135 121.783 119.914 -0.443 0.000 2.686 116 V HA 0.476 4.596 4.120 0.001 0.000 0.306 116 V C -0.367 175.553 176.094 -0.291 0.000 1.065 116 V CA -0.846 61.264 62.300 -0.318 0.000 0.894 116 V CB 3.028 34.574 31.823 -0.462 0.000 1.004 116 V HN 0.066 nan 8.190 nan 0.000 0.424 117 V N 4.330 124.177 119.914 -0.112 0.000 2.737 117 V HA 0.480 4.601 4.120 0.001 0.000 0.298 117 V C -1.149 174.837 176.094 -0.180 0.000 1.163 117 V CA -0.532 61.651 62.300 -0.196 0.000 0.925 117 V CB 2.308 34.016 31.823 -0.191 0.000 1.037 117 V HN 0.956 nan 8.190 nan 0.000 0.433 118 N N 4.999 123.550 118.700 -0.248 0.000 2.414 118 N HA 0.587 5.327 4.740 0.001 0.000 0.256 118 N C -1.119 174.225 175.510 -0.276 0.000 1.029 118 N CA -0.014 52.913 53.050 -0.204 0.000 0.948 118 N CB 1.561 39.949 38.487 -0.166 0.000 1.102 118 N HN 0.416 nan 8.380 nan 0.000 0.496 119 V N 2.873 122.584 119.914 -0.338 0.000 2.487 119 V HA 0.546 4.666 4.120 0.001 0.000 0.298 119 V C -0.330 175.505 176.094 -0.432 0.000 1.028 119 V CA -0.600 61.375 62.300 -0.540 0.000 0.860 119 V CB 1.785 32.959 31.823 -1.083 0.000 0.991 119 V HN 0.731 nan 8.190 nan 0.000 0.427 120 T N 2.694 117.008 114.554 -0.400 0.000 2.876 120 T HA 0.487 4.838 4.350 0.001 0.000 0.289 120 T C -1.097 173.424 174.700 -0.298 0.000 1.014 120 T CA -0.468 61.488 62.100 -0.240 0.000 0.986 120 T CB 1.307 70.109 68.868 -0.110 0.000 1.021 120 T HN 0.540 nan 8.240 nan 0.000 0.458 121 W N 2.447 123.725 121.300 -0.037 0.000 2.331 121 W HA 0.558 5.218 4.660 0.001 0.000 0.306 121 W C -0.780 175.768 176.519 0.049 0.000 1.162 121 W CA -0.902 56.449 57.345 0.009 0.000 1.232 121 W CB 0.658 30.131 29.460 0.023 0.000 1.235 121 W HN 0.205 nan 8.180 nan 0.000 0.479 122 L N 4.842 126.235 121.223 0.284 0.000 2.262 122 L HA 0.344 4.685 4.340 0.001 0.000 0.288 122 L C 0.390 177.379 176.870 0.199 0.000 1.035 122 L CA -1.209 53.744 54.840 0.189 0.000 0.820 122 L CB 0.838 42.963 42.059 0.110 0.000 1.204 122 L HN 0.359 nan 8.230 nan 0.000 0.424 123 R N 4.051 124.627 120.500 0.127 0.000 2.202 123 R HA 0.223 4.563 4.340 0.001 0.000 0.334 123 R C 0.234 176.471 176.300 -0.105 0.000 1.036 123 R CA 0.041 56.078 56.100 -0.105 0.000 0.878 123 R CB 0.297 30.561 30.300 -0.061 0.000 1.067 123 R HN 0.754 nan 8.270 nan 0.000 0.457 124 N N 2.927 121.533 118.700 -0.156 0.000 3.078 124 N HA -0.255 4.486 4.740 0.001 0.000 0.221 124 N C 0.761 176.274 175.510 0.006 0.000 0.163 124 N CA 2.497 55.511 53.050 -0.060 0.000 3.866 124 N CB -1.261 37.194 38.487 -0.054 0.000 1.005 124 N HN 0.733 nan 8.380 nan 0.000 0.246 125 G N 0.396 109.204 108.800 0.013 0.000 3.858 125 G HA2 0.115 4.076 3.960 0.001 0.000 0.164 125 G HA3 0.115 4.076 3.960 0.001 0.000 0.164 125 G C -0.288 174.631 174.900 0.031 0.000 1.116 125 G CA 0.603 45.720 45.100 0.029 0.000 0.830 125 G HN 0.632 nan 8.290 nan 0.000 0.666 126 K N 1.238 121.656 120.400 0.029 0.000 2.172 126 K HA 0.668 4.989 4.320 0.001 0.000 0.276 126 K C -3.006 173.631 176.600 0.062 0.000 1.013 126 K CA -1.741 54.568 56.287 0.037 0.000 0.913 126 K CB 1.934 34.452 32.500 0.030 0.000 1.055 126 K HN -0.156 nan 8.250 nan 0.000 0.461 127 P HA -0.025 nan 4.420 nan 0.000 0.271 127 P C -0.961 176.403 177.300 0.106 0.000 1.220 127 P CA -0.565 62.588 63.100 0.088 0.000 0.768 127 P CB 0.913 32.650 31.700 0.061 0.000 0.848 128 V N 0.753 120.761 119.914 0.156 0.000 2.495 128 V HA 0.723 4.844 4.120 0.001 0.000 0.298 128 V C 0.354 176.549 176.094 0.169 0.000 1.031 128 V CA -0.481 61.908 62.300 0.149 0.000 0.871 128 V CB 1.503 33.419 31.823 0.154 0.000 0.988 128 V HN 0.603 nan 8.190 nan 0.000 0.432 129 T N -0.757 113.873 114.554 0.126 0.000 3.533 129 T HA 0.338 4.689 4.350 0.001 0.000 0.275 129 T C 0.191 174.948 174.700 0.095 0.000 1.000 129 T CA -0.201 61.975 62.100 0.127 0.000 1.015 129 T CB -0.215 68.718 68.868 0.107 0.000 1.153 129 T HN 0.703 nan 8.240 nan 0.000 0.504 130 T N 1.562 116.164 114.554 0.080 0.000 2.791 130 T HA 0.586 4.936 4.350 0.001 0.000 0.288 130 T C 1.218 175.944 174.700 0.042 0.000 0.999 130 T CA 0.322 62.457 62.100 0.058 0.000 0.952 130 T CB 0.905 69.804 68.868 0.053 0.000 0.938 130 T HN 0.771 nan 8.240 nan 0.000 0.444 131 G N 2.460 111.286 108.800 0.043 0.000 2.168 131 G HA2 -0.267 3.693 3.960 0.001 0.000 0.263 131 G HA3 -0.267 3.693 3.960 0.001 0.000 0.263 131 G C 0.425 175.354 174.900 0.048 0.000 0.977 131 G CA 0.305 45.425 45.100 0.033 0.000 0.659 131 G HN 1.222 nan 8.290 nan 0.000 0.533 132 V N -0.822 119.140 119.914 0.080 0.000 2.963 132 V HA 0.771 4.891 4.120 0.001 0.000 0.306 132 V C 0.478 176.670 176.094 0.164 0.000 1.077 132 V CA 0.427 62.813 62.300 0.143 0.000 1.124 132 V CB 1.440 33.402 31.823 0.232 0.000 0.987 132 V HN 1.862 nan 8.190 nan 0.000 0.487 133 S N 2.032 117.870 115.700 0.229 0.000 2.625 133 S HA 0.842 5.312 4.470 0.001 0.000 0.271 133 S C -0.970 173.729 174.600 0.166 0.000 1.161 133 S CA -0.343 57.981 58.200 0.208 0.000 0.820 133 S CB 2.237 65.574 63.200 0.228 0.000 1.137 133 S HN 1.346 nan 8.310 nan 0.000 0.470 134 E N -0.524 119.697 120.200 0.035 0.000 2.437 134 E HA 0.657 5.007 4.350 0.001 0.000 0.280 134 E C -0.942 175.582 176.600 -0.127 0.000 1.044 134 E CA -1.156 55.085 56.400 -0.265 0.000 0.826 134 E CB 1.193 30.516 29.700 -0.627 0.000 1.358 134 E HN 0.803 nan 8.360 nan 0.000 0.459 135 T N -1.989 112.447 114.554 -0.197 0.000 2.937 135 T HA 0.652 5.002 4.350 0.001 0.000 0.283 135 T C 0.640 175.207 174.700 -0.222 0.000 1.012 135 T CA -0.326 61.730 62.100 -0.073 0.000 0.997 135 T CB 1.101 70.021 68.868 0.087 0.000 1.136 135 T HN 0.705 nan 8.240 nan 0.000 0.551 136 V N -1.534 118.271 119.914 -0.182 0.000 3.336 136 V HA 0.553 4.674 4.120 0.001 0.000 0.304 136 V C -0.068 175.951 176.094 -0.126 0.000 1.073 136 V CA -1.278 60.886 62.300 -0.227 0.000 1.074 136 V CB -0.435 31.264 31.823 -0.206 0.000 1.161 136 V HN 0.746 nan 8.190 nan 0.000 0.460 137 F N 1.966 121.996 119.950 0.133 0.000 2.487 137 F HA 0.439 4.966 4.527 0.001 0.000 0.364 137 F C 0.450 176.458 175.800 0.347 0.000 1.126 137 F CA -0.003 58.114 58.000 0.195 0.000 1.135 137 F CB -0.462 38.484 39.000 -0.090 0.000 1.127 137 F HN 0.264 nan 8.300 nan 0.000 0.559 138 L N 6.183 127.661 121.223 0.424 0.000 2.418 138 L HA 0.433 4.773 4.340 0.001 0.000 0.265 138 L C -1.994 175.034 176.870 0.264 0.000 1.143 138 L CA -2.038 52.995 54.840 0.322 0.000 0.809 138 L CB 0.481 42.715 42.059 0.292 0.000 1.124 138 L HN 0.327 nan 8.230 nan 0.000 0.456 139 P HA 0.461 nan 4.420 nan 0.000 0.280 139 P C -1.312 175.921 177.300 -0.112 0.000 1.272 139 P CA -0.770 62.274 63.100 -0.094 0.000 0.819 139 P CB 1.422 33.078 31.700 -0.073 0.000 1.122 140 R N -0.424 119.947 120.500 -0.215 0.000 2.740 140 R HA 0.197 4.537 4.340 0.001 0.000 0.273 140 R C 1.185 177.344 176.300 -0.235 0.000 0.998 140 R CA -0.652 55.340 56.100 -0.179 0.000 0.900 140 R CB 1.572 31.755 30.300 -0.195 0.000 1.223 140 R HN 0.431 nan 8.270 nan 0.000 0.466 141 E N 0.864 120.936 120.200 -0.215 0.000 2.472 141 E HA -0.171 4.180 4.350 0.001 0.000 0.200 141 E C -0.034 176.257 176.600 -0.516 0.000 1.046 141 E CA 1.128 57.359 56.400 -0.281 0.000 0.871 141 E CB 0.040 29.634 29.700 -0.177 0.000 0.806 141 E HN 0.547 nan 8.360 nan 0.000 0.533 142 D N -0.689 119.421 120.400 -0.482 0.000 2.379 142 D HA -0.098 4.542 4.640 0.001 0.000 0.208 142 D C 0.257 176.212 176.300 -0.575 0.000 1.065 142 D CA -0.018 53.675 54.000 -0.512 0.000 0.848 142 D CB -0.115 40.532 40.800 -0.256 0.000 0.949 142 D HN 0.147 nan 8.370 nan 0.000 0.509 143 H N -1.088 117.836 119.070 -0.243 0.000 3.164 143 H HA -0.112 4.445 4.556 0.001 0.000 0.223 143 H C -0.026 174.997 175.328 -0.510 0.000 1.177 143 H CA 0.466 56.305 56.048 -0.349 0.000 1.120 143 H CB -2.219 27.402 29.762 -0.234 0.000 1.192 143 H HN 0.275 nan 8.280 nan 0.000 0.313 144 L N -0.581 120.401 121.223 -0.402 0.000 2.569 144 L HA 0.581 4.921 4.340 0.001 0.000 0.247 144 L C 0.656 177.097 176.870 -0.715 0.000 1.135 144 L CA -0.608 53.959 54.840 -0.457 0.000 0.812 144 L CB 0.437 42.339 42.059 -0.261 0.000 1.431 144 L HN -0.156 nan 8.230 nan 0.000 0.499 145 F N -1.035 118.563 119.950 -0.587 0.000 2.598 145 F HA 0.614 5.141 4.527 0.001 0.000 0.327 145 F C -0.121 175.365 175.800 -0.523 0.000 1.057 145 F CA -0.693 56.947 58.000 -0.599 0.000 0.957 145 F CB 1.840 40.333 39.000 -0.844 0.000 1.278 145 F HN 0.179 nan 8.300 nan 0.000 0.484 146 R N 0.922 121.467 120.500 0.076 0.000 2.807 146 R HA 0.711 5.052 4.340 0.001 0.000 0.276 146 R C -1.440 175.021 176.300 0.268 0.000 0.979 146 R CA -1.167 55.024 56.100 0.151 0.000 0.928 146 R CB 2.487 32.948 30.300 0.268 0.000 1.191 146 R HN 0.562 nan 8.270 nan 0.000 0.471 147 K N 1.773 122.249 120.400 0.127 0.000 2.557 147 K HA 0.384 4.705 4.320 0.001 0.000 0.261 147 K C -1.719 174.801 176.600 -0.132 0.000 0.932 147 K CA -0.555 55.765 56.287 0.054 0.000 0.829 147 K CB 1.214 33.714 32.500 0.001 0.000 1.358 147 K HN 0.314 nan 8.250 nan 0.000 0.430 148 F N 2.044 121.951 119.950 -0.072 0.000 2.469 148 F HA 0.421 4.948 4.527 0.001 0.000 0.332 148 F C -0.033 175.432 175.800 -0.558 0.000 1.103 148 F CA -0.405 57.463 58.000 -0.221 0.000 0.979 148 F CB 1.555 40.387 39.000 -0.280 0.000 1.137 148 F HN 0.497 nan 8.300 nan 0.000 0.463 149 H N 1.226 120.113 119.070 -0.304 0.000 2.572 149 H HA 0.513 5.070 4.556 0.001 0.000 0.359 149 H C -1.510 173.778 175.328 -0.068 0.000 1.134 149 H CA -0.816 55.110 56.048 -0.203 0.000 1.187 149 H CB 1.564 31.251 29.762 -0.124 0.000 1.597 149 H HN 0.512 nan 8.280 nan 0.000 0.524 150 Y N 2.443 123.037 120.300 0.489 0.000 2.361 150 Y HA 0.312 4.863 4.550 0.001 0.000 0.337 150 Y C -0.864 175.047 175.900 0.018 0.000 0.965 150 Y CA -0.947 57.305 58.100 0.254 0.000 1.091 150 Y CB 1.852 40.377 38.460 0.110 0.000 1.182 150 Y HN 0.256 nan 8.280 nan 0.000 0.450 151 L N 7.322 128.355 121.223 -0.317 0.000 2.345 151 L HA 0.560 4.900 4.340 0.001 0.000 0.274 151 L C -2.989 173.661 176.870 -0.366 0.000 0.999 151 L CA -2.106 52.306 54.840 -0.715 0.000 0.849 151 L CB 1.947 42.843 42.059 -1.939 0.000 1.220 151 L HN 0.398 nan 8.230 nan 0.000 0.422 152 P HA 0.442 nan 4.420 nan 0.000 0.284 152 P C -1.138 176.234 177.300 0.120 0.000 1.253 152 P CA -0.005 63.102 63.100 0.012 0.000 0.800 152 P CB 1.437 33.115 31.700 -0.037 0.000 0.961 153 F N 1.252 121.097 119.950 -0.174 0.000 3.262 153 F HA 0.746 5.273 4.527 0.001 0.000 0.327 153 F C -2.219 173.562 175.800 -0.032 0.000 1.206 153 F CA -1.571 56.371 58.000 -0.096 0.000 0.930 153 F CB 0.582 39.502 39.000 -0.133 0.000 1.513 153 F HN 0.174 nan 8.300 nan 0.000 0.519 154 L N 1.944 123.138 121.223 -0.048 0.000 2.439 154 L HA 0.684 5.024 4.340 0.001 0.000 0.270 154 L C -2.909 173.978 176.870 0.028 0.000 0.972 154 L CA -1.752 52.982 54.840 -0.176 0.000 0.836 154 L CB 2.139 44.169 42.059 -0.048 0.000 1.255 154 L HN 0.388 nan 8.230 nan 0.000 0.404 155 P HA 0.243 nan 4.420 nan 0.000 0.265 155 P C -1.172 176.178 177.300 0.083 0.000 1.193 155 P CA 0.090 63.331 63.100 0.235 0.000 0.765 155 P CB 1.178 32.998 31.700 0.199 0.000 0.823 156 S N 0.217 115.949 115.700 0.053 0.000 2.588 156 S HA 0.387 4.857 4.470 0.001 0.000 0.269 156 S C 0.907 175.337 174.600 -0.283 0.000 1.157 156 S CA -0.215 57.892 58.200 -0.156 0.000 0.824 156 S CB 0.536 63.727 63.200 -0.015 0.000 1.126 156 S HN 0.460 nan 8.310 nan 0.000 0.464 157 T N 0.244 114.592 114.554 -0.343 0.000 3.014 157 T HA 0.136 4.487 4.350 0.001 0.000 0.263 157 T C 1.002 175.656 174.700 -0.076 0.000 1.078 157 T CA 0.701 62.682 62.100 -0.198 0.000 1.135 157 T CB -0.350 68.419 68.868 -0.164 0.000 0.895 157 T HN 0.472 nan 8.240 nan 0.000 0.480 158 E N 1.778 121.935 120.200 -0.072 0.000 2.520 158 E HA 0.112 4.462 4.350 0.001 0.000 0.201 158 E C -0.473 176.102 176.600 -0.043 0.000 1.122 158 E CA 0.213 56.587 56.400 -0.043 0.000 0.896 158 E CB -0.237 29.442 29.700 -0.035 0.000 0.891 158 E HN 0.544 nan 8.360 nan 0.000 0.533 159 D N -1.160 119.210 120.400 -0.050 0.000 2.736 159 D HA 0.256 4.896 4.640 0.001 0.000 0.223 159 D C -0.924 175.288 176.300 -0.148 0.000 1.231 159 D CA -0.528 53.399 54.000 -0.121 0.000 0.818 159 D CB 2.224 42.948 40.800 -0.128 0.000 1.587 159 D HN -0.104 nan 8.370 nan 0.000 0.463 160 V N -1.255 118.507 119.914 -0.254 0.000 3.001 160 V HA 0.751 4.872 4.120 0.001 0.000 0.314 160 V C -1.365 174.458 176.094 -0.450 0.000 1.099 160 V CA -0.657 61.517 62.300 -0.210 0.000 0.989 160 V CB 1.916 33.772 31.823 0.054 0.000 1.040 160 V HN 0.507 nan 8.190 nan 0.000 0.434 161 Y N -0.516 119.702 120.300 -0.138 0.000 2.499 161 Y HA 0.715 5.266 4.550 0.001 0.000 0.347 161 Y C -0.510 175.324 175.900 -0.111 0.000 0.987 161 Y CA -0.678 57.404 58.100 -0.030 0.000 1.044 161 Y CB 2.461 40.977 38.460 0.093 0.000 1.245 161 Y HN 0.698 nan 8.280 nan 0.000 0.461 162 D N 1.673 122.224 120.400 0.253 0.000 2.686 162 D HA 0.144 4.785 4.640 0.001 0.000 0.249 162 D C -1.437 174.941 176.300 0.130 0.000 1.260 162 D CA -0.285 53.821 54.000 0.177 0.000 0.910 162 D CB 2.186 43.085 40.800 0.165 0.000 1.323 162 D HN 0.508 nan 8.370 nan 0.000 0.561 163 c N 4.124 122.708 118.600 -0.027 0.000 2.349 163 c HA 0.361 4.931 4.570 0.001 0.000 0.348 163 c C 0.655 174.561 174.090 -0.306 0.000 1.223 163 c CA -0.616 55.467 56.329 -0.409 0.000 1.746 163 c CB -1.028 41.050 42.510 -0.720 0.000 2.360 163 c HN 0.574 nan 8.230 nan 0.000 0.533 164 R N 4.988 125.309 120.500 -0.297 0.000 2.265 164 R HA 0.722 5.063 4.340 0.001 0.000 0.319 164 R C -1.702 174.417 176.300 -0.302 0.000 1.006 164 R CA -0.457 55.508 56.100 -0.225 0.000 0.880 164 R CB 0.930 31.150 30.300 -0.133 0.000 1.077 164 R HN 0.492 nan 8.270 nan 0.000 0.454 165 V N 3.831 123.583 119.914 -0.270 0.000 2.487 165 V HA 0.303 4.423 4.120 0.001 0.000 0.298 165 V C -0.435 175.519 176.094 -0.233 0.000 1.028 165 V CA -0.736 61.380 62.300 -0.307 0.000 0.860 165 V CB 1.656 33.270 31.823 -0.349 0.000 0.991 165 V HN 0.864 nan 8.190 nan 0.000 0.427 166 E N 3.828 123.886 120.200 -0.238 0.000 2.183 166 E HA 0.598 4.948 4.350 0.001 0.000 0.271 166 E C -1.078 175.374 176.600 -0.246 0.000 0.919 166 E CA -0.612 55.667 56.400 -0.201 0.000 0.781 166 E CB 2.017 31.608 29.700 -0.182 0.000 1.140 166 E HN 0.696 nan 8.360 nan 0.000 0.402 167 H N 2.517 121.385 119.070 -0.336 0.000 3.085 167 H HA 0.044 4.601 4.556 0.001 0.000 0.356 167 H C -0.301 174.891 175.328 -0.228 0.000 1.178 167 H CA -0.621 55.177 56.048 -0.416 0.000 1.214 167 H CB 0.833 30.392 29.762 -0.340 0.000 1.881 167 H HN 0.703 nan 8.280 nan 0.000 0.538 168 W N 2.356 123.400 121.300 -0.428 0.000 2.421 168 W HA -0.017 4.644 4.660 0.001 0.000 0.270 168 W C 1.695 178.205 176.519 -0.016 0.000 1.233 168 W CA 1.250 58.479 57.345 -0.194 0.000 1.226 168 W CB -0.770 28.547 29.460 -0.239 0.000 1.121 168 W HN 0.735 nan 8.180 nan 0.000 0.579 169 G N -0.312 108.703 108.800 0.359 0.000 3.088 169 G HA2 0.198 4.158 3.960 0.001 0.000 0.212 169 G HA3 0.198 4.158 3.960 0.001 0.000 0.212 169 G C -0.085 174.916 174.900 0.168 0.000 1.173 169 G CA -0.057 45.208 45.100 0.275 0.000 0.779 169 G HN -0.120 nan 8.290 nan 0.000 0.540 170 L N 2.225 123.538 121.223 0.149 0.000 2.294 170 L HA 0.323 4.663 4.340 0.001 0.000 0.283 170 L C 0.875 177.777 176.870 0.054 0.000 1.015 170 L CA -1.130 53.748 54.840 0.065 0.000 0.831 170 L CB 1.492 43.566 42.059 0.026 0.000 1.217 170 L HN 0.203 nan 8.230 nan 0.000 0.420 171 D N 1.656 122.079 120.400 0.038 0.000 2.263 171 D HA -0.069 4.571 4.640 0.001 0.000 0.208 171 D C 0.351 176.661 176.300 0.017 0.000 0.971 171 D CA 0.877 54.895 54.000 0.030 0.000 0.867 171 D CB 0.313 41.126 40.800 0.022 0.000 0.929 171 D HN 0.555 nan 8.370 nan 0.000 0.492 172 E N 1.357 121.560 120.200 0.005 0.000 2.275 172 E HA 0.449 4.799 4.350 0.001 0.000 0.270 172 E C -2.930 173.657 176.600 -0.023 0.000 0.882 172 E CA -2.242 54.154 56.400 -0.006 0.000 0.758 172 E CB 1.030 30.725 29.700 -0.009 0.000 1.195 172 E HN -0.158 nan 8.360 nan 0.000 0.419 173 P HA -0.014 nan 4.420 nan 0.000 0.259 173 P C -0.502 176.759 177.300 -0.065 0.000 1.155 173 P CA -0.040 63.025 63.100 -0.059 0.000 0.759 173 P CB 0.338 32.005 31.700 -0.055 0.000 0.753 174 L N 4.790 125.958 121.223 -0.092 0.000 2.312 174 L HA 0.362 4.702 4.340 0.001 0.000 0.281 174 L C -0.130 176.684 176.870 -0.094 0.000 1.070 174 L CA -0.039 54.746 54.840 -0.091 0.000 0.805 174 L CB 0.595 42.584 42.059 -0.117 0.000 1.174 174 L HN 0.266 nan 8.230 nan 0.000 0.434 175 L N 5.165 126.353 121.223 -0.058 0.000 2.376 175 L HA 0.516 4.857 4.340 0.001 0.000 0.275 175 L C -0.758 176.114 176.870 0.002 0.000 0.987 175 L CA -0.601 54.221 54.840 -0.030 0.000 0.828 175 L CB 1.284 43.344 42.059 0.002 0.000 1.249 175 L HN 0.436 nan 8.230 nan 0.000 0.409 176 K N 2.419 122.824 120.400 0.009 0.000 2.376 176 K HA 0.398 4.718 4.320 0.001 0.000 0.257 176 K C -1.262 175.429 176.600 0.151 0.000 0.939 176 K CA -0.802 55.524 56.287 0.065 0.000 0.809 176 K CB 2.086 34.597 32.500 0.019 0.000 1.121 176 K HN 0.490 nan 8.250 nan 0.000 0.425 177 H N 0.683 119.820 119.070 0.112 0.000 2.479 177 H HA 0.464 5.020 4.556 0.001 0.000 0.335 177 H C -1.425 174.072 175.328 0.283 0.000 1.142 177 H CA -0.326 55.824 56.048 0.170 0.000 1.234 177 H CB 1.086 30.908 29.762 0.099 0.000 1.503 177 H HN 0.629 nan 8.280 nan 0.000 0.510 178 W N 6.193 127.343 121.300 -0.251 0.000 2.884 178 W HA 0.290 4.950 4.660 0.001 0.000 0.336 178 W C -1.590 174.887 176.519 -0.070 0.000 1.038 178 W CA -0.546 56.771 57.345 -0.046 0.000 1.247 178 W CB 1.062 30.537 29.460 0.025 0.000 1.351 178 W HN 0.669 nan 8.180 nan 0.000 0.446 179 E N 5.463 125.309 120.200 -0.590 0.000 2.212 179 E HA 0.350 4.700 4.350 0.001 0.000 0.268 179 E C -0.832 175.210 176.600 -0.930 0.000 0.902 179 E CA -1.174 54.879 56.400 -0.578 0.000 0.779 179 E CB 2.127 31.776 29.700 -0.086 0.000 1.172 179 E HN 0.419 nan 8.360 nan 0.000 0.409 180 F N 2.500 121.942 119.950 -0.845 0.000 2.604 180 F HA -0.049 4.479 4.527 0.001 0.000 0.390 180 F C -0.264 175.374 175.800 -0.270 0.000 1.053 180 F CA 0.830 58.520 58.000 -0.517 0.000 1.256 180 F CB 0.348 39.236 39.000 -0.188 0.000 0.996 180 F HN 0.510 nan 8.300 nan 0.000 0.564 181 D N 0.000 119.786 120.400 -1.023 0.000 6.856 181 D HA 0.000 4.641 4.640 0.001 0.000 0.175 181 D CA 0.000 53.560 54.000 -0.734 0.000 0.868 181 D CB 0.000 40.593 40.800 -0.344 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683