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 1vs6_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 R N 3.329 123.820 120.500 -0.015 0.000 3.110 2 R HA 0.059 4.399 4.340 -0.000 0.000 0.347 2 R C 0.256 176.555 176.300 -0.002 0.000 0.931 2 R CA 0.200 56.293 56.100 -0.012 0.000 1.003 2 R CB -1.556 28.741 30.300 -0.006 0.000 0.955 2 R HN 0.576 nan 8.270 nan 0.000 0.405 3 V N 0.793 120.705 119.914 -0.003 0.000 3.214 3 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 3 V C 0.536 176.656 176.094 0.043 0.000 1.078 3 V CA -0.741 61.570 62.300 0.019 0.000 1.077 3 V CB 1.398 33.235 31.823 0.023 0.000 1.121 3 V HN 0.734 nan 8.190 nan 0.000 0.468 4 A N 1.361 124.220 122.820 0.064 0.000 2.590 4 A HA 0.831 5.151 4.320 -0.000 0.000 0.294 4 A C -1.056 176.577 177.584 0.083 0.000 1.046 4 A CA -0.797 51.290 52.037 0.085 0.000 0.684 4 A CB 1.805 20.841 19.000 0.061 0.000 1.279 4 A HN 0.884 nan 8.150 nan 0.000 0.415 5 K N -0.554 119.903 120.400 0.096 0.000 2.582 5 K HA 0.731 5.051 4.320 -0.000 0.000 0.259 5 K C -0.140 176.507 176.600 0.078 0.000 0.973 5 K CA 0.659 56.991 56.287 0.074 0.000 0.880 5 K CB 1.375 33.917 32.500 0.070 0.000 1.310 5 K HN 2.014 nan 8.250 nan 0.000 0.443 6 A N 3.959 126.817 122.820 0.062 0.000 1.608 6 A HA 0.238 4.558 4.320 -0.000 0.000 0.188 6 A C -2.296 175.321 177.584 0.054 0.000 2.043 6 A CA -0.168 51.908 52.037 0.064 0.000 1.646 6 A CB -0.430 18.610 19.000 0.068 0.000 1.588 6 A HN 0.529 nan 8.150 nan 0.000 0.277 7 P HA 0.328 nan 4.420 nan 0.000 0.257 7 P C -0.709 176.613 177.300 0.036 0.000 1.269 7 P CA 1.128 64.251 63.100 0.039 0.000 1.122 7 P CB 0.360 32.081 31.700 0.034 0.000 1.285 8 V N 4.405 124.343 119.914 0.041 0.000 2.666 8 V HA 0.056 4.176 4.120 -0.000 0.000 0.269 8 V C 0.328 176.445 176.094 0.038 0.000 0.926 8 V CA -0.597 61.723 62.300 0.034 0.000 1.035 8 V CB 1.384 33.226 31.823 0.032 0.000 1.099 8 V HN 0.191 nan 8.190 nan 0.000 0.519 9 V N 2.428 122.365 119.914 0.038 0.000 2.963 9 V HA 0.315 4.435 4.120 -0.000 0.000 0.306 9 V C 0.424 176.540 176.094 0.036 0.000 1.077 9 V CA 0.527 62.855 62.300 0.047 0.000 1.124 9 V CB 1.970 33.816 31.823 0.039 0.000 0.987 9 V HN 0.505 nan 8.190 nan 0.000 0.487 10 V N 9.283 129.231 119.914 0.058 0.000 2.304 10 V HA 0.467 4.587 4.120 -0.000 0.000 0.262 10 V C -1.239 174.875 176.094 0.034 0.000 1.061 10 V CA -1.380 60.942 62.300 0.036 0.000 0.872 10 V CB 0.809 32.680 31.823 0.080 0.000 1.077 10 V HN 1.053 nan 8.190 nan 0.000 0.480 11 P HA 0.318 nan 4.420 nan 0.000 0.306 11 P C -0.207 177.098 177.300 0.009 0.000 1.301 11 P CA -0.217 62.888 63.100 0.009 0.000 0.744 11 P CB 0.786 32.484 31.700 -0.003 0.000 1.400 12 A N -2.666 120.156 122.820 0.002 0.000 2.256 12 A HA 0.571 4.891 4.320 -0.000 0.000 0.318 12 A C 1.135 178.716 177.584 -0.005 0.000 1.103 12 A CA 0.053 52.091 52.037 0.002 0.000 0.860 12 A CB 0.008 19.008 19.000 0.001 0.000 1.182 12 A HN 0.836 nan 8.150 nan 0.000 0.501 13 G N -1.635 107.163 108.800 -0.004 0.000 2.245 13 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.264 13 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.264 13 G C 0.634 175.528 174.900 -0.009 0.000 0.985 13 G CA 1.181 46.276 45.100 -0.008 0.000 0.625 13 G HN 2.168 nan 8.290 nan 0.000 0.536 14 V N -2.377 117.532 119.914 -0.008 0.000 3.336 14 V HA 0.901 5.021 4.120 -0.000 0.000 0.314 14 V C -0.100 175.992 176.094 -0.003 0.000 1.088 14 V CA -0.283 62.010 62.300 -0.011 0.000 1.033 14 V CB 1.948 33.760 31.823 -0.019 0.000 1.181 14 V HN 0.433 nan 8.190 nan 0.000 0.449 15 D N -0.839 119.556 120.400 -0.008 0.000 2.931 15 D HA 0.521 5.161 4.640 -0.000 0.000 0.215 15 D C -1.031 175.260 176.300 -0.015 0.000 1.297 15 D CA -0.279 53.722 54.000 0.002 0.000 0.892 15 D CB 2.064 42.868 40.800 0.008 0.000 1.642 15 D HN 0.608 nan 8.370 nan 0.000 0.560 16 V N 3.486 123.391 119.914 -0.015 0.000 3.036 16 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 16 V C 0.212 176.312 176.094 0.009 0.000 1.070 16 V CA -0.445 61.822 62.300 -0.055 0.000 1.056 16 V CB 1.697 33.408 31.823 -0.187 0.000 1.084 16 V HN 0.601 nan 8.190 nan 0.000 0.471 17 K N 3.820 124.223 120.400 0.005 0.000 2.800 17 K HA 0.172 4.492 4.320 -0.000 0.000 0.275 17 K C -1.127 175.487 176.600 0.023 0.000 1.294 17 K CA -0.365 55.936 56.287 0.024 0.000 1.014 17 K CB 0.846 33.355 32.500 0.015 0.000 1.380 17 K HN 0.683 nan 8.250 nan 0.000 0.543 18 I N 0.183 120.775 120.570 0.038 0.000 2.662 18 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 18 I C -0.374 175.758 176.117 0.025 0.000 1.046 18 I CA -0.001 61.319 61.300 0.034 0.000 1.361 18 I CB 1.024 39.053 38.000 0.048 0.000 1.429 18 I HN 0.578 nan 8.210 nan 0.000 0.558 19 N N 3.303 122.015 118.700 0.019 0.000 2.884 19 N HA 0.201 4.941 4.740 -0.000 0.000 0.211 19 N C 0.369 175.884 175.510 0.008 0.000 1.442 19 N CA 0.752 53.809 53.050 0.012 0.000 0.757 19 N CB 0.628 39.122 38.487 0.013 0.000 1.461 19 N HN 1.187 nan 8.380 nan 0.000 0.557 20 G N 2.401 111.199 108.800 -0.003 0.000 2.665 20 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.326 20 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.326 20 G C 0.783 175.688 174.900 0.008 0.000 1.231 20 G CA 1.081 46.173 45.100 -0.013 0.000 0.992 20 G HN 0.545 nan 8.290 nan 0.000 0.549 21 Q N -0.318 119.493 119.800 0.018 0.000 1.967 21 Q HA 0.153 4.493 4.340 -0.000 0.000 0.202 21 Q C 2.028 178.058 176.000 0.049 0.000 0.985 21 Q CA 1.353 57.182 55.803 0.042 0.000 0.839 21 Q CB -0.413 28.346 28.738 0.034 0.000 0.906 21 Q HN 0.730 nan 8.270 nan 0.000 0.423 22 V N 0.935 120.868 119.914 0.033 0.000 2.872 22 V HA 0.195 4.315 4.120 -0.000 0.000 0.307 22 V C -0.469 175.645 176.094 0.033 0.000 1.072 22 V CA 0.174 62.492 62.300 0.030 0.000 1.148 22 V CB 0.704 32.539 31.823 0.020 0.000 0.954 22 V HN 0.305 nan 8.190 nan 0.000 0.490 23 I N 4.573 125.162 120.570 0.031 0.000 2.752 23 I HA 0.575 4.745 4.170 -0.000 0.000 0.290 23 I C -0.587 175.541 176.117 0.019 0.000 1.507 23 I CA 0.462 61.779 61.300 0.029 0.000 1.038 23 I CB 1.808 39.835 38.000 0.045 0.000 1.390 23 I HN 0.819 nan 8.210 nan 0.000 0.435 24 T N 6.152 120.713 114.554 0.011 0.000 2.718 24 T HA 0.802 5.152 4.350 -0.000 0.000 0.267 24 T C -1.434 173.263 174.700 -0.005 0.000 0.957 24 T CA -0.510 61.594 62.100 0.006 0.000 1.025 24 T CB 0.944 69.817 68.868 0.007 0.000 1.355 24 T HN 0.851 nan 8.240 nan 0.000 0.572 25 I N 1.757 122.324 120.570 -0.006 0.000 2.617 25 I HA 0.287 4.457 4.170 -0.000 0.000 0.269 25 I C -0.836 175.276 176.117 -0.009 0.000 1.315 25 I CA -0.599 60.691 61.300 -0.017 0.000 1.162 25 I CB 0.896 38.881 38.000 -0.025 0.000 1.451 25 I HN 0.537 nan 8.210 nan 0.000 0.454 26 K N 4.520 124.915 120.400 -0.007 0.000 2.319 26 K HA 0.642 4.962 4.320 -0.000 0.000 0.265 26 K C 0.233 176.827 176.600 -0.009 0.000 1.000 26 K CA 0.261 56.546 56.287 -0.004 0.000 0.943 26 K CB 1.190 33.690 32.500 -0.001 0.000 0.950 26 K HN 0.717 nan 8.250 nan 0.000 0.485 27 G N 0.679 109.474 108.800 -0.009 0.000 2.559 27 G HA2 0.141 4.101 3.960 -0.000 0.000 0.291 27 G HA3 0.141 4.101 3.960 -0.000 0.000 0.291 27 G C -0.436 174.455 174.900 -0.015 0.000 1.424 27 G CA -0.792 44.300 45.100 -0.015 0.000 0.786 27 G HN 0.411 nan 8.290 nan 0.000 0.485 28 K N -0.076 120.311 120.400 -0.021 0.000 2.218 28 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 28 K C 1.749 178.338 176.600 -0.018 0.000 1.046 28 K CA 2.050 58.325 56.287 -0.019 0.000 0.933 28 K CB -0.016 32.468 32.500 -0.025 0.000 0.728 28 K HN 0.487 nan 8.250 nan 0.000 0.454 29 N N -1.046 117.641 118.700 -0.021 0.000 2.368 29 N HA 0.117 4.857 4.740 -0.000 0.000 0.178 29 N C 0.635 176.143 175.510 -0.002 0.000 1.076 29 N CA 0.273 53.315 53.050 -0.014 0.000 0.889 29 N CB 0.975 39.448 38.487 -0.024 0.000 1.040 29 N HN 0.261 nan 8.380 nan 0.000 0.463 30 G N 0.501 109.300 108.800 -0.002 0.000 2.403 30 G HA2 0.053 4.013 3.960 -0.000 0.000 0.223 30 G HA3 0.053 4.013 3.960 -0.000 0.000 0.223 30 G C -1.504 173.399 174.900 0.005 0.000 1.287 30 G CA -0.580 44.522 45.100 0.004 0.000 0.982 30 G HN 0.177 nan 8.290 nan 0.000 0.471 31 E N -1.513 118.693 120.200 0.010 0.000 2.623 31 E HA 0.799 5.149 4.350 -0.000 0.000 0.146 31 E C -0.682 175.928 176.600 0.016 0.000 0.887 31 E CA -0.271 56.135 56.400 0.010 0.000 0.843 31 E CB 1.619 31.323 29.700 0.007 0.000 2.109 31 E HN 1.362 nan 8.360 nan 0.000 0.407 32 L N -3.081 118.151 121.223 0.014 0.000 2.948 32 L HA 0.673 5.012 4.340 -0.000 0.000 0.315 32 L C -1.275 175.603 176.870 0.013 0.000 0.800 32 L CA -0.774 54.075 54.840 0.016 0.000 1.109 32 L CB 0.644 42.715 42.059 0.020 0.000 1.717 32 L HN 0.525 nan 8.230 nan 0.000 0.349 33 T N -0.896 113.666 114.554 0.013 0.000 2.927 33 T HA 0.753 5.103 4.350 -0.000 0.000 0.350 33 T C -1.798 172.910 174.700 0.013 0.000 1.746 33 T CA -0.438 61.670 62.100 0.014 0.000 1.081 33 T CB 2.018 70.894 68.868 0.014 0.000 1.551 33 T HN 1.046 nan 8.240 nan 0.000 0.489 34 R N 0.803 121.313 120.500 0.017 0.000 2.664 34 R HA 0.616 4.956 4.340 -0.000 0.000 0.260 34 R C -0.680 175.635 176.300 0.025 0.000 1.062 34 R CA -0.483 55.626 56.100 0.015 0.000 0.902 34 R CB 1.165 31.468 30.300 0.005 0.000 1.258 34 R HN 0.861 nan 8.270 nan 0.000 0.465 35 T N 0.907 115.475 114.554 0.022 0.000 2.849 35 T HA 0.689 5.039 4.350 -0.000 0.000 0.284 35 T C 0.005 174.730 174.700 0.042 0.000 1.004 35 T CA -0.252 61.868 62.100 0.033 0.000 1.021 35 T CB 0.804 69.688 68.868 0.026 0.000 1.013 35 T HN 0.311 nan 8.240 nan 0.000 0.527 36 L N 0.198 121.463 121.223 0.071 0.000 2.579 36 L HA 0.478 4.818 4.340 -0.000 0.000 0.242 36 L C 0.011 176.952 176.870 0.120 0.000 1.115 36 L CA -1.166 53.734 54.840 0.101 0.000 1.066 36 L CB 0.485 42.663 42.059 0.198 0.000 1.588 36 L HN 0.743 nan 8.230 nan 0.000 0.391 37 N N 1.879 120.692 118.700 0.189 0.000 2.431 37 N HA -0.041 4.699 4.740 -0.000 0.000 0.265 37 N C 0.233 175.804 175.510 0.102 0.000 1.184 37 N CA 0.315 53.456 53.050 0.152 0.000 0.943 37 N CB 0.809 39.422 38.487 0.208 0.000 1.080 37 N HN 0.717 nan 8.380 nan 0.000 0.477 38 D N 3.783 124.220 120.400 0.063 0.000 2.117 38 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 38 D C 1.000 177.304 176.300 0.007 0.000 0.987 38 D CA 0.987 55.006 54.000 0.032 0.000 0.829 38 D CB -0.309 40.507 40.800 0.025 0.000 0.961 38 D HN 0.476 nan 8.370 nan 0.000 0.460 39 A N 0.330 123.157 122.820 0.011 0.000 2.261 39 A HA 0.368 4.688 4.320 -0.000 0.000 0.208 39 A C 0.511 178.068 177.584 -0.044 0.000 1.223 39 A CA -0.100 51.929 52.037 -0.013 0.000 0.833 39 A CB -0.021 18.977 19.000 -0.004 0.000 0.830 39 A HN 0.170 nan 8.150 nan 0.000 0.483 40 V N -1.017 118.859 119.914 -0.063 0.000 3.087 40 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 40 V C -0.653 175.259 176.094 -0.304 0.000 1.187 40 V CA -0.797 61.397 62.300 -0.177 0.000 0.999 40 V CB 2.285 34.018 31.823 -0.151 0.000 1.049 40 V HN 0.518 nan 8.190 nan 0.000 0.431 41 E N -0.060 119.854 120.200 -0.477 0.000 2.445 41 E HA 0.661 5.011 4.350 -0.000 0.000 0.273 41 E C -0.530 175.611 176.600 -0.764 0.000 0.961 41 E CA -0.676 55.424 56.400 -0.500 0.000 0.807 41 E CB 2.542 32.099 29.700 -0.238 0.000 1.362 41 E HN 0.593 nan 8.360 nan 0.000 0.453 42 V N -0.677 118.959 119.914 -0.463 0.000 4.057 42 V HA 0.455 4.575 4.120 -0.000 0.000 0.264 42 V C -0.080 175.931 176.094 -0.139 0.000 0.923 42 V CA -0.024 62.126 62.300 -0.250 0.000 0.799 42 V CB 0.172 32.022 31.823 0.046 0.000 1.166 42 V HN 0.704 nan 8.190 nan 0.000 0.375 43 K N 0.049 120.443 120.400 -0.009 0.000 2.709 43 K HA 0.273 4.593 4.320 -0.000 0.000 0.288 43 K C -1.340 175.310 176.600 0.083 0.000 1.362 43 K CA -0.326 55.965 56.287 0.005 0.000 1.002 43 K CB -0.105 32.378 32.500 -0.028 0.000 1.407 43 K HN 1.121 nan 8.250 nan 0.000 0.526 44 H N 1.468 120.532 119.070 -0.010 0.000 2.466 44 H HA 0.745 5.301 4.556 -0.000 0.000 0.338 44 H C -0.348 174.978 175.328 -0.003 0.000 1.091 44 H CA 0.411 56.460 56.048 0.002 0.000 1.207 44 H CB 1.982 31.750 29.762 0.011 0.000 1.466 44 H HN 0.479 nan 8.280 nan 0.000 0.493 45 A N 3.884 126.373 122.820 -0.552 0.000 1.808 45 A HA 0.129 4.449 4.320 -0.000 0.000 0.190 45 A C 0.922 178.214 177.584 -0.487 0.000 1.822 45 A CA 0.544 52.328 52.037 -0.421 0.000 1.090 45 A CB 0.125 19.015 19.000 -0.184 0.000 1.004 45 A HN 0.738 nan 8.150 nan 0.000 0.602 46 D N -0.074 120.139 120.400 -0.311 0.000 2.838 46 D HA 0.084 4.724 4.640 -0.000 0.000 0.245 46 D C 0.407 176.676 176.300 -0.052 0.000 1.424 46 D CA 0.006 53.910 54.000 -0.160 0.000 1.214 46 D CB -0.590 40.167 40.800 -0.071 0.000 0.937 46 D HN 0.199 nan 8.370 nan 0.000 0.232 47 N N 0.546 119.260 118.700 0.023 0.000 2.031 47 N HA -0.023 4.717 4.740 -0.000 0.000 0.226 47 N C 0.983 176.601 175.510 0.180 0.000 1.175 47 N CA 0.426 53.534 53.050 0.096 0.000 0.987 47 N CB -1.119 37.402 38.487 0.056 0.000 1.230 47 N HN 0.264 nan 8.380 nan 0.000 0.452 48 T N 0.168 114.795 114.554 0.122 0.000 2.589 48 T HA 0.275 4.625 4.350 -0.000 0.000 0.342 48 T C 0.273 175.087 174.700 0.190 0.000 1.044 48 T CA 0.030 62.207 62.100 0.128 0.000 1.020 48 T CB -0.077 68.838 68.868 0.079 0.000 1.070 48 T HN 0.114 nan 8.240 nan 0.000 0.524 49 L N 0.021 121.333 121.223 0.148 0.000 2.305 49 L HA 0.707 5.047 4.340 -0.000 0.000 0.261 49 L C 0.044 176.976 176.870 0.103 0.000 1.100 49 L CA -0.776 54.157 54.840 0.155 0.000 1.073 49 L CB 1.110 43.257 42.059 0.146 0.000 1.656 49 L HN 0.793 nan 8.230 nan 0.000 0.536 50 T N -1.832 112.779 114.554 0.095 0.000 3.634 50 T HA 0.329 4.679 4.350 -0.000 0.000 0.319 50 T C -0.823 173.913 174.700 0.059 0.000 0.773 50 T CA -0.230 61.913 62.100 0.073 0.000 1.085 50 T CB -0.336 68.552 68.868 0.032 0.000 1.025 50 T HN 0.198 nan 8.240 nan 0.000 0.483 51 F N 2.239 122.165 119.950 -0.040 0.000 2.518 51 F HA 0.568 5.095 4.527 -0.000 0.000 0.359 51 F C 0.983 176.706 175.800 -0.129 0.000 1.118 51 F CA 0.915 58.874 58.000 -0.067 0.000 1.287 51 F CB 0.745 39.710 39.000 -0.058 0.000 1.132 51 F HN 0.850 nan 8.300 nan 0.000 0.587 52 G N 5.416 114.068 108.800 -0.247 0.000 2.668 52 G HA2 0.471 4.431 3.960 -0.000 0.000 0.284 52 G HA3 0.471 4.431 3.960 -0.000 0.000 0.284 52 G C -3.270 171.464 174.900 -0.276 0.000 1.456 52 G CA -1.290 43.656 45.100 -0.257 0.000 1.214 52 G HN 0.331 nan 8.290 nan 0.000 0.568 53 P HA 0.271 nan 4.420 nan 0.000 0.276 53 P C 0.523 177.719 177.300 -0.173 0.000 1.230 53 P CA -0.485 62.516 63.100 -0.166 0.000 0.776 53 P CB 1.139 32.771 31.700 -0.113 0.000 0.888 54 R N 1.136 121.582 120.500 -0.090 0.000 2.334 54 R HA 0.169 4.509 4.340 -0.000 0.000 0.216 54 R C -0.343 175.930 176.300 -0.046 0.000 0.905 54 R CA 0.329 56.385 56.100 -0.074 0.000 1.064 54 R CB 0.177 30.433 30.300 -0.073 0.000 1.046 54 R HN 0.541 nan 8.270 nan 0.000 0.508 55 D N 0.053 120.441 120.400 -0.021 0.000 2.185 55 D HA 0.238 4.878 4.640 -0.000 0.000 0.247 55 D C 0.145 176.497 176.300 0.086 0.000 1.027 55 D CA -0.187 53.750 54.000 -0.105 0.000 0.861 55 D CB 2.165 42.730 40.800 -0.391 0.000 1.202 55 D HN 0.041 nan 8.370 nan 0.000 0.453 56 G N 2.113 110.937 108.800 0.040 0.000 3.444 56 G HA2 0.422 4.382 3.960 -0.000 0.000 0.315 56 G HA3 0.422 4.382 3.960 -0.000 0.000 0.315 56 G C -0.676 174.395 174.900 0.285 0.000 1.079 56 G CA -0.186 45.048 45.100 0.223 0.000 1.500 56 G HN 0.302 nan 8.290 nan 0.000 0.518 57 Y N -1.738 118.651 120.300 0.148 0.000 2.905 57 Y HA 0.739 5.289 4.550 -0.000 0.000 0.322 57 Y C 0.564 176.529 175.900 0.108 0.000 1.455 57 Y CA -2.168 55.990 58.100 0.097 0.000 1.083 57 Y CB 1.027 39.531 38.460 0.073 0.000 1.473 57 Y HN 0.158 nan 8.280 nan 0.000 0.449 58 A N -0.117 122.688 122.820 -0.025 0.000 2.259 58 A HA 0.187 4.507 4.320 -0.000 0.000 0.208 58 A C 0.003 177.382 177.584 -0.340 0.000 1.201 58 A CA 0.807 52.764 52.037 -0.135 0.000 0.824 58 A CB -0.946 18.005 19.000 -0.082 0.000 0.838 58 A HN 0.580 nan 8.150 nan 0.000 0.485 59 D N -1.011 118.831 120.400 -0.930 0.000 2.501 59 D HA 0.184 4.824 4.640 -0.000 0.000 0.224 59 D C 1.204 177.202 176.300 -0.503 0.000 1.202 59 D CA 0.801 54.303 54.000 -0.830 0.000 0.829 59 D CB 0.350 40.568 40.800 -0.970 0.000 1.023 59 D HN 0.328 nan 8.370 nan 0.000 0.499 60 G N -0.311 108.421 108.800 -0.114 0.000 2.687 60 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.222 60 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.222 60 G C 1.204 176.247 174.900 0.238 0.000 1.445 60 G CA -0.132 45.153 45.100 0.309 0.000 0.836 60 G HN 0.140 nan 8.290 nan 0.000 0.598 61 W N 1.753 123.111 121.300 0.097 0.000 2.274 61 W HA -0.275 4.385 4.660 -0.000 0.000 0.314 61 W C 2.811 179.354 176.519 0.039 0.000 1.254 61 W CA 2.098 59.488 57.345 0.075 0.000 1.265 61 W CB -0.354 29.137 29.460 0.052 0.000 1.141 61 W HN 0.343 nan 8.180 nan 0.000 0.505 62 A N 0.499 123.448 122.820 0.215 0.000 2.024 62 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 62 A C 1.908 179.508 177.584 0.027 0.000 1.164 62 A CA 2.183 54.275 52.037 0.091 0.000 0.643 62 A CB -0.991 18.027 19.000 0.031 0.000 0.806 62 A HN 0.651 nan 8.150 nan 0.000 0.451 63 Q N -0.648 119.173 119.800 0.035 0.000 2.079 63 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 63 Q C 2.070 177.968 176.000 -0.170 0.000 0.974 63 Q CA 1.595 57.387 55.803 -0.019 0.000 0.840 63 Q CB -0.553 28.238 28.738 0.089 0.000 0.898 63 Q HN 0.445 nan 8.270 nan 0.000 0.430 64 A N 1.660 124.440 122.820 -0.067 0.000 1.898 64 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 64 A C 2.462 179.927 177.584 -0.198 0.000 1.181 64 A CA 1.421 53.360 52.037 -0.163 0.000 0.620 64 A CB -1.489 17.593 19.000 0.138 0.000 0.819 64 A HN 0.588 nan 8.150 nan 0.000 0.442 65 G N -0.907 107.859 108.800 -0.057 0.000 2.469 65 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 65 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 65 G C 1.495 176.341 174.900 -0.090 0.000 1.136 65 G CA 1.748 46.830 45.100 -0.030 0.000 0.759 65 G HN 0.459 nan 8.290 nan 0.000 0.562 66 T N 0.912 115.383 114.554 -0.137 0.000 3.043 66 T HA 0.319 4.669 4.350 -0.000 0.000 0.263 66 T C 2.669 177.240 174.700 -0.215 0.000 1.094 66 T CA 0.956 62.970 62.100 -0.144 0.000 1.127 66 T CB -0.009 68.785 68.868 -0.124 0.000 0.905 66 T HN 0.394 nan 8.240 nan 0.000 0.490 67 A N 2.384 124.972 122.820 -0.387 0.000 1.826 67 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 67 A C 2.292 179.717 177.584 -0.265 0.000 1.212 67 A CA 0.976 52.706 52.037 -0.512 0.000 0.605 67 A CB -0.551 17.621 19.000 -1.380 0.000 0.861 67 A HN 0.328 nan 8.150 nan 0.000 0.447 68 R N -0.286 120.093 120.500 -0.202 0.000 2.211 68 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 68 R C 2.106 178.381 176.300 -0.042 0.000 1.144 68 R CA 1.131 57.199 56.100 -0.054 0.000 0.992 68 R CB -0.393 29.910 30.300 0.004 0.000 0.869 68 R HN 0.535 nan 8.270 nan 0.000 0.462 69 A N 0.465 123.247 122.820 -0.064 0.000 2.021 69 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 69 A C 1.943 179.503 177.584 -0.039 0.000 1.163 69 A CA 0.410 52.424 52.037 -0.039 0.000 0.676 69 A CB -0.097 18.878 19.000 -0.043 0.000 0.818 69 A HN 0.144 nan 8.150 nan 0.000 0.453 70 L N -0.770 120.415 121.223 -0.065 0.000 2.109 70 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 70 L C 2.010 178.867 176.870 -0.022 0.000 1.086 70 L CA 1.508 56.317 54.840 -0.053 0.000 0.760 70 L CB -0.718 41.294 42.059 -0.079 0.000 0.910 70 L HN 0.316 nan 8.230 nan 0.000 0.437 71 L N -0.600 120.609 121.223 -0.022 0.000 2.270 71 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 71 L C 2.098 178.975 176.870 0.012 0.000 1.104 71 L CA 0.906 55.744 54.840 -0.003 0.000 0.804 71 L CB -0.887 41.167 42.059 -0.008 0.000 0.937 71 L HN 0.246 nan 8.230 nan 0.000 0.450 72 N N -0.702 118.006 118.700 0.012 0.000 2.289 72 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 72 N C 1.835 177.382 175.510 0.062 0.000 1.016 72 N CA 1.264 54.330 53.050 0.027 0.000 0.872 72 N CB 0.099 38.599 38.487 0.021 0.000 0.973 72 N HN 0.383 nan 8.380 nan 0.000 0.433 73 S N -1.335 114.413 115.700 0.080 0.000 2.528 73 S HA 0.075 4.545 4.470 -0.000 0.000 0.219 73 S C 1.716 176.466 174.600 0.250 0.000 0.985 73 S CA 0.073 58.381 58.200 0.180 0.000 0.914 73 S CB -0.123 63.129 63.200 0.087 0.000 0.776 73 S HN 0.254 nan 8.310 nan 0.000 0.526 74 M N 1.928 121.604 119.600 0.127 0.000 2.191 74 M HA 0.010 4.490 4.480 -0.000 0.000 0.262 74 M C 2.427 178.760 176.300 0.055 0.000 1.083 74 M CA 1.407 56.770 55.300 0.106 0.000 1.154 74 M CB -0.926 31.702 32.600 0.048 0.000 1.344 74 M HN 0.342 nan 8.290 nan 0.000 0.431 75 V N -0.210 119.716 119.914 0.020 0.000 2.317 75 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 75 V C 2.071 178.127 176.094 -0.064 0.000 1.065 75 V CA 1.916 64.204 62.300 -0.019 0.000 1.049 75 V CB -1.284 30.529 31.823 -0.017 0.000 0.651 75 V HN 0.465 nan 8.190 nan 0.000 0.450 76 I N 1.735 122.262 120.570 -0.073 0.000 2.226 76 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 76 I C 2.856 178.680 176.117 -0.490 0.000 1.100 76 I CA 1.816 62.970 61.300 -0.244 0.000 1.374 76 I CB -1.218 36.660 38.000 -0.203 0.000 1.057 76 I HN 0.454 nan 8.210 nan 0.000 0.413 77 G N 1.103 109.661 108.800 -0.405 0.000 2.421 77 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 77 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 77 G C 1.760 176.561 174.900 -0.165 0.000 1.171 77 G CA 1.258 46.156 45.100 -0.337 0.000 0.775 77 G HN 0.384 nan 8.290 nan 0.000 0.543 78 V N -0.125 119.737 119.914 -0.086 0.000 2.626 78 V HA -0.063 4.057 4.120 -0.000 0.000 0.252 78 V C 2.625 178.675 176.094 -0.073 0.000 1.067 78 V CA 2.551 64.817 62.300 -0.056 0.000 1.081 78 V CB -1.026 30.779 31.823 -0.030 0.000 0.686 78 V HN 0.519 nan 8.190 nan 0.000 0.468 79 T N -3.218 111.275 114.554 -0.103 0.000 3.082 79 T HA 0.057 4.407 4.350 -0.000 0.000 0.235 79 T C 1.903 176.534 174.700 -0.116 0.000 0.991 79 T CA 0.840 62.885 62.100 -0.091 0.000 1.220 79 T CB -0.214 68.608 68.868 -0.077 0.000 0.909 79 T HN 0.380 nan 8.240 nan 0.000 0.424 80 E N 2.438 122.534 120.200 -0.174 0.000 2.051 80 E HA 0.222 4.572 4.350 -0.000 0.000 0.189 80 E C 1.086 177.557 176.600 -0.216 0.000 0.979 80 E CA 1.226 57.514 56.400 -0.188 0.000 0.803 80 E CB -0.376 29.190 29.700 -0.223 0.000 0.761 80 E HN 0.845 nan 8.360 nan 0.000 0.451 81 G N 0.436 109.027 108.800 -0.347 0.000 2.895 81 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 81 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 81 G C -0.729 173.971 174.900 -0.334 0.000 1.108 81 G CA -0.231 44.702 45.100 -0.279 0.000 0.761 81 G HN 0.076 nan 8.290 nan 0.000 0.611 82 F N 1.433 121.381 119.950 -0.003 0.000 2.385 82 F HA 0.777 5.304 4.527 -0.000 0.000 0.336 82 F C 1.339 177.138 175.800 -0.002 0.000 1.100 82 F CA 0.304 58.300 58.000 -0.006 0.000 1.116 82 F CB 2.178 41.172 39.000 -0.010 0.000 1.166 82 F HN 0.810 nan 8.300 nan 0.000 0.511 83 T N -0.215 114.469 114.554 0.217 0.000 2.907 83 T HA 0.815 5.165 4.350 -0.000 0.000 0.290 83 T C -1.191 173.563 174.700 0.090 0.000 1.066 83 T CA -0.977 61.194 62.100 0.118 0.000 1.012 83 T CB 2.318 71.231 68.868 0.075 0.000 1.184 83 T HN 0.487 nan 8.240 nan 0.000 0.522 84 K N 0.564 121.004 120.400 0.067 0.000 2.545 84 K HA 0.297 4.617 4.320 -0.000 0.000 0.287 84 K C -1.393 175.263 176.600 0.093 0.000 1.074 84 K CA -0.252 56.064 56.287 0.048 0.000 1.048 84 K CB 1.129 33.635 32.500 0.011 0.000 1.384 84 K HN 0.736 nan 8.250 nan 0.000 0.440 85 K N 2.649 123.111 120.400 0.103 0.000 2.148 85 K HA 0.590 4.910 4.320 -0.000 0.000 0.239 85 K C -0.704 176.004 176.600 0.181 0.000 1.018 85 K CA -1.104 55.253 56.287 0.116 0.000 0.923 85 K CB 0.780 33.329 32.500 0.081 0.000 1.117 85 K HN 0.282 nan 8.250 nan 0.000 0.477 86 L N 2.335 123.622 121.223 0.106 0.000 2.596 86 L HA 0.230 4.570 4.340 -0.000 0.000 0.265 86 L C -1.153 175.727 176.870 0.016 0.000 0.962 86 L CA -0.217 54.654 54.840 0.052 0.000 0.891 86 L CB 1.731 43.790 42.059 -0.000 0.000 1.248 86 L HN 0.669 nan 8.230 nan 0.000 0.410 87 Q N 3.814 123.621 119.800 0.012 0.000 2.303 87 Q HA 0.490 4.830 4.340 -0.000 0.000 0.257 87 Q C -0.403 175.598 176.000 0.001 0.000 0.941 87 Q CA -0.376 55.434 55.803 0.012 0.000 0.931 87 Q CB 2.054 30.806 28.738 0.023 0.000 1.215 87 Q HN 0.454 nan 8.270 nan 0.000 0.437 88 L N 3.807 125.036 121.223 0.009 0.000 2.454 88 L HA 0.162 4.502 4.340 -0.000 0.000 0.284 88 L C -0.538 176.393 176.870 0.102 0.000 1.139 88 L CA -0.457 54.405 54.840 0.037 0.000 0.911 88 L CB -0.043 42.038 42.059 0.035 0.000 1.262 88 L HN 0.330 nan 8.230 nan 0.000 0.453 89 V N 3.176 123.157 119.914 0.111 0.000 2.408 89 V HA 0.774 4.894 4.120 -0.000 0.000 0.267 89 V C 0.689 176.886 176.094 0.172 0.000 1.047 89 V CA -0.202 62.157 62.300 0.097 0.000 0.937 89 V CB 0.796 32.653 31.823 0.057 0.000 0.999 89 V HN 0.943 nan 8.190 nan 0.000 0.472 90 G N 3.204 111.992 108.800 -0.020 0.000 2.301 90 G HA2 0.245 4.205 3.960 -0.000 0.000 0.290 90 G HA3 0.245 4.205 3.960 -0.000 0.000 0.290 90 G C -0.293 174.273 174.900 -0.557 0.000 1.669 90 G CA -0.235 44.613 45.100 -0.419 0.000 0.945 90 G HN 0.426 nan 8.290 nan 0.000 0.710 91 V N 1.679 121.283 119.914 -0.516 0.000 2.271 91 V HA -0.068 4.052 4.120 -0.000 0.000 0.237 91 V C 2.899 178.801 176.094 -0.320 0.000 1.007 91 V CA 2.660 64.758 62.300 -0.337 0.000 1.007 91 V CB -0.939 30.728 31.823 -0.260 0.000 0.656 91 V HN 1.686 nan 8.190 nan 0.000 0.482 92 G N -0.742 107.859 108.800 -0.332 0.000 3.229 92 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.214 92 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.214 92 G C -0.074 174.852 174.900 0.045 0.000 1.256 92 G CA -0.007 45.013 45.100 -0.135 0.000 1.042 92 G HN 0.412 nan 8.290 nan 0.000 0.497 93 Y N 0.329 120.579 120.300 -0.084 0.000 2.323 93 Y HA 0.646 5.196 4.550 -0.000 0.000 0.331 93 Y C 0.619 176.467 175.900 -0.085 0.000 1.092 93 Y CA -2.097 55.940 58.100 -0.105 0.000 1.150 93 Y CB 1.508 39.901 38.460 -0.113 0.000 1.200 93 Y HN 0.439 nan 8.280 nan 0.000 0.472 94 R N 0.369 120.910 120.500 0.069 0.000 2.937 94 R HA 0.757 5.097 4.340 -0.000 0.000 0.273 94 R C -1.985 174.295 176.300 -0.033 0.000 1.176 94 R CA -0.628 55.478 56.100 0.010 0.000 1.132 94 R CB 0.027 30.330 30.300 0.005 0.000 1.270 94 R HN 0.638 nan 8.270 nan 0.000 0.425 95 A N 2.347 125.143 122.820 -0.040 0.000 2.310 95 A HA 0.871 5.191 4.320 -0.000 0.000 0.299 95 A C -0.241 177.325 177.584 -0.029 0.000 1.147 95 A CA -0.266 51.739 52.037 -0.054 0.000 0.818 95 A CB 1.140 20.106 19.000 -0.057 0.000 1.096 95 A HN 1.086 nan 8.150 nan 0.000 0.495 96 A N 2.625 125.429 122.820 -0.028 0.000 2.466 96 A HA 0.567 4.887 4.320 -0.000 0.000 0.291 96 A C -0.380 177.201 177.584 -0.005 0.000 1.234 96 A CA -0.406 51.622 52.037 -0.014 0.000 0.752 96 A CB 0.372 19.362 19.000 -0.017 0.000 1.153 96 A HN 0.944 nan 8.150 nan 0.000 0.458 97 V N 2.320 122.236 119.914 0.004 0.000 2.740 97 V HA 0.170 4.290 4.120 -0.000 0.000 0.303 97 V C 0.789 176.890 176.094 0.011 0.000 1.054 97 V CA 0.656 62.964 62.300 0.013 0.000 1.106 97 V CB 0.974 32.808 31.823 0.018 0.000 0.957 97 V HN 0.929 nan 8.190 nan 0.000 0.486 98 K N 1.857 122.265 120.400 0.014 0.000 2.625 98 K HA 0.406 4.726 4.320 -0.000 0.000 0.190 98 K C 0.304 176.913 176.600 0.013 0.000 1.174 98 K CA 0.290 56.583 56.287 0.011 0.000 1.103 98 K CB 1.185 33.690 32.500 0.008 0.000 0.900 98 K HN 1.105 nan 8.250 nan 0.000 0.540 99 G N 1.934 110.745 108.800 0.018 0.000 3.414 99 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.504 99 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.504 99 G C -0.080 174.829 174.900 0.016 0.000 0.936 99 G CA -0.051 45.060 45.100 0.017 0.000 0.748 99 G HN 0.379 nan 8.290 nan 0.000 0.408 100 N N -2.407 116.304 118.700 0.019 0.000 2.895 100 N HA -0.245 4.495 4.740 -0.000 0.000 0.237 100 N C 0.379 175.894 175.510 0.009 0.000 0.934 100 N CA 2.055 55.111 53.050 0.011 0.000 0.984 100 N CB -0.697 37.792 38.487 0.004 0.000 1.089 100 N HN 1.421 nan 8.380 nan 0.000 0.604 101 V N 0.704 120.629 119.914 0.019 0.000 2.454 101 V HA 0.381 4.501 4.120 -0.000 0.000 0.267 101 V C -0.393 175.721 176.094 0.032 0.000 0.993 101 V CA -0.753 61.561 62.300 0.024 0.000 0.836 101 V CB 1.105 32.938 31.823 0.017 0.000 1.055 101 V HN 0.211 nan 8.190 nan 0.000 0.452 102 I N 3.511 124.113 120.570 0.053 0.000 2.416 102 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 102 I C 0.309 176.438 176.117 0.019 0.000 1.051 102 I CA 0.232 61.559 61.300 0.044 0.000 1.375 102 I CB 1.049 39.094 38.000 0.075 0.000 1.407 102 I HN 0.633 nan 8.210 nan 0.000 0.516 103 N N 6.929 125.623 118.700 -0.010 0.000 2.439 103 N HA 0.503 5.243 4.740 -0.000 0.000 0.249 103 N C -1.780 173.682 175.510 -0.080 0.000 1.003 103 N CA -0.312 52.717 53.050 -0.036 0.000 0.942 103 N CB 0.390 38.859 38.487 -0.029 0.000 1.115 103 N HN 0.466 nan 8.380 nan 0.000 0.505 104 L N 2.081 123.220 121.223 -0.139 0.000 2.362 104 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 104 L C -0.152 176.585 176.870 -0.223 0.000 0.998 104 L CA -0.727 53.980 54.840 -0.222 0.000 0.820 104 L CB 1.952 43.776 42.059 -0.391 0.000 1.270 104 L HN 0.587 nan 8.230 nan 0.000 0.415 105 S N 2.705 118.295 115.700 -0.183 0.000 2.516 105 S HA 0.590 5.060 4.470 -0.000 0.000 0.268 105 S C -0.331 174.158 174.600 -0.184 0.000 1.251 105 S CA -0.570 57.549 58.200 -0.135 0.000 1.153 105 S CB 0.250 63.420 63.200 -0.051 0.000 1.009 105 S HN 0.368 nan 8.310 nan 0.000 0.479 106 L N 3.291 124.260 121.223 -0.424 0.000 2.956 106 L HA 0.534 4.874 4.340 -0.000 0.000 0.232 106 L C 1.504 178.038 176.870 -0.560 0.000 1.291 106 L CA 0.540 54.892 54.840 -0.813 0.000 1.122 106 L CB -0.308 41.043 42.059 -1.179 0.000 1.461 106 L HN 0.997 nan 8.230 nan 0.000 0.470 107 G N -0.506 108.309 108.800 0.025 0.000 2.562 107 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.241 107 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.241 107 G C 0.501 175.486 174.900 0.141 0.000 1.120 107 G CA 0.180 45.349 45.100 0.114 0.000 0.673 107 G HN 0.235 nan 8.290 nan 0.000 0.519 108 F N 2.861 122.854 119.950 0.071 0.000 2.602 108 F HA 0.450 4.977 4.527 -0.000 0.000 0.367 108 F C 1.437 177.281 175.800 0.072 0.000 1.126 108 F CA -0.443 57.595 58.000 0.064 0.000 1.321 108 F CB 0.079 39.114 39.000 0.060 0.000 1.094 108 F HN 0.083 nan 8.300 nan 0.000 0.594 109 S N 2.088 117.952 115.700 0.273 0.000 2.546 109 S HA 0.134 4.604 4.470 -0.000 0.000 0.290 109 S C -0.484 174.276 174.600 0.267 0.000 1.290 109 S CA 0.238 58.556 58.200 0.198 0.000 1.069 109 S CB -0.542 62.744 63.200 0.144 0.000 0.846 109 S HN 0.750 nan 8.310 nan 0.000 0.495 110 H N 0.412 119.533 119.070 0.084 0.000 4.495 110 H HA -0.114 4.442 4.556 -0.000 0.000 0.273 110 H C -2.907 172.468 175.328 0.078 0.000 0.601 110 H CA -0.073 56.016 56.048 0.069 0.000 0.743 110 H CB -0.431 29.369 29.762 0.064 0.000 1.073 110 H HN 0.418 nan 8.280 nan 0.000 0.311 111 P HA 0.353 nan 4.420 nan 0.000 0.275 111 P C -0.871 176.491 177.300 0.104 0.000 1.266 111 P CA 0.003 63.090 63.100 -0.021 0.000 0.793 111 P CB 0.785 32.419 31.700 -0.109 0.000 1.074 112 V N -2.855 117.079 119.914 0.033 0.000 2.612 112 V HA 0.505 4.625 4.120 -0.000 0.000 0.301 112 V C -1.338 174.773 176.094 0.028 0.000 1.059 112 V CA -0.909 61.447 62.300 0.093 0.000 0.886 112 V CB 1.588 33.513 31.823 0.170 0.000 1.007 112 V HN 0.278 nan 8.190 nan 0.000 0.426 113 D N 2.587 123.053 120.400 0.109 0.000 2.198 113 D HA 0.474 5.114 4.640 -0.000 0.000 0.245 113 D C -0.562 175.864 176.300 0.211 0.000 1.079 113 D CA 0.039 54.103 54.000 0.106 0.000 0.854 113 D CB 1.148 41.992 40.800 0.073 0.000 1.148 113 D HN 0.895 nan 8.370 nan 0.000 0.456 114 H N 1.396 120.546 119.070 0.134 0.000 2.690 114 H HA 0.174 4.730 4.556 -0.000 0.000 0.280 114 H C -0.597 174.794 175.328 0.105 0.000 1.138 114 H CA -0.745 55.418 56.048 0.191 0.000 1.241 114 H CB 0.390 30.338 29.762 0.310 0.000 1.394 114 H HN 0.294 nan 8.280 nan 0.000 0.489 115 Q N 4.552 124.231 119.800 -0.202 0.000 2.263 115 Q HA 0.042 4.382 4.340 -0.000 0.000 0.289 115 Q C -0.736 175.100 176.000 -0.274 0.000 1.061 115 Q CA -0.068 55.635 55.803 -0.168 0.000 0.927 115 Q CB 0.498 29.165 28.738 -0.118 0.000 1.154 115 Q HN 0.702 nan 8.270 nan 0.000 0.378 116 L N 7.613 128.780 121.223 -0.093 0.000 2.260 116 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 116 L C -2.112 174.745 176.870 -0.022 0.000 1.057 116 L CA -2.221 52.604 54.840 -0.026 0.000 0.811 116 L CB 1.026 43.119 42.059 0.057 0.000 1.184 116 L HN 0.646 nan 8.230 nan 0.000 0.429 117 P HA 0.002 nan 4.420 nan 0.000 0.262 117 P C -0.566 176.741 177.300 0.011 0.000 1.182 117 P CA -0.094 63.002 63.100 -0.007 0.000 0.761 117 P CB 0.597 32.300 31.700 0.004 0.000 0.795 118 A N 3.483 126.307 122.820 0.008 0.000 2.587 118 A HA 0.351 4.671 4.320 -0.000 0.000 0.235 118 A C 1.548 179.145 177.584 0.022 0.000 1.044 118 A CA 1.049 53.095 52.037 0.014 0.000 0.754 118 A CB -1.048 17.958 19.000 0.010 0.000 0.968 118 A HN 0.886 nan 8.150 nan 0.000 0.509 119 G N 0.551 109.367 108.800 0.027 0.000 2.296 119 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.188 119 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.188 119 G C -0.200 174.727 174.900 0.045 0.000 1.000 119 G CA 0.115 45.236 45.100 0.034 0.000 0.672 119 G HN 1.011 nan 8.290 nan 0.000 0.483 120 I N 1.305 121.902 120.570 0.046 0.000 2.656 120 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 120 I C 0.212 176.360 176.117 0.051 0.000 1.144 120 I CA -0.293 61.040 61.300 0.056 0.000 1.038 120 I CB 2.237 40.278 38.000 0.068 0.000 1.244 120 I HN 0.251 nan 8.210 nan 0.000 0.420 121 T N 2.623 117.207 114.554 0.050 0.000 2.949 121 T HA 0.997 5.347 4.350 -0.000 0.000 0.287 121 T C -0.683 174.047 174.700 0.050 0.000 1.034 121 T CA -0.429 61.697 62.100 0.043 0.000 1.018 121 T CB 1.929 70.817 68.868 0.033 0.000 1.135 121 T HN 1.005 nan 8.240 nan 0.000 0.532 122 A N 1.141 123.987 122.820 0.044 0.000 2.604 122 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 122 A C -1.199 176.406 177.584 0.035 0.000 1.067 122 A CA -0.764 51.300 52.037 0.046 0.000 0.683 122 A CB 1.417 20.451 19.000 0.057 0.000 1.281 122 A HN 0.856 nan 8.150 nan 0.000 0.407 123 E N 0.989 121.208 120.200 0.031 0.000 2.565 123 E HA 0.198 4.548 4.350 -0.000 0.000 0.343 123 E C -1.051 175.561 176.600 0.021 0.000 0.968 123 E CA -0.523 55.890 56.400 0.023 0.000 0.773 123 E CB 0.923 30.635 29.700 0.020 0.000 1.513 123 E HN 0.922 nan 8.360 nan 0.000 0.384 124 C N 2.413 121.724 119.300 0.017 0.000 2.667 124 C HA 0.150 4.610 4.460 -0.000 0.000 0.385 124 C C -0.136 174.861 174.990 0.011 0.000 1.299 124 C CA -1.294 57.732 59.018 0.013 0.000 1.554 124 C CB -0.819 26.925 27.740 0.007 0.000 2.275 124 C HN 0.600 nan 8.230 nan 0.000 0.588 125 P HA -0.136 nan 4.420 nan 0.000 0.216 125 P C 0.789 178.094 177.300 0.007 0.000 1.153 125 P CA 1.774 64.880 63.100 0.010 0.000 0.858 125 P CB 0.154 31.861 31.700 0.012 0.000 0.789 126 T N -1.225 113.333 114.554 0.007 0.000 2.940 126 T HA 0.244 4.594 4.350 -0.000 0.000 0.288 126 T C 0.536 175.238 174.700 0.003 0.000 1.045 126 T CA -0.696 61.406 62.100 0.004 0.000 1.018 126 T CB 1.229 70.100 68.868 0.005 0.000 1.151 126 T HN 0.045 nan 8.240 nan 0.000 0.529 127 Q N 1.080 120.880 119.800 0.000 0.000 2.425 127 Q HA 0.137 4.477 4.340 -0.000 0.000 0.213 127 Q C 0.901 176.901 176.000 0.001 0.000 0.950 127 Q CA 0.666 56.468 55.803 -0.002 0.000 0.979 127 Q CB -0.494 28.242 28.738 -0.004 0.000 0.997 127 Q HN 0.618 nan 8.270 nan 0.000 0.509 128 T N -3.342 111.214 114.554 0.003 0.000 3.252 128 T HA 0.154 4.504 4.350 -0.000 0.000 0.295 128 T C -0.185 174.520 174.700 0.007 0.000 0.897 128 T CA -0.350 61.755 62.100 0.008 0.000 0.905 128 T CB 0.479 69.353 68.868 0.011 0.000 1.202 128 T HN 0.327 nan 8.240 nan 0.000 0.592 129 E N 0.239 120.443 120.200 0.006 0.000 2.390 129 E HA 0.765 5.115 4.350 -0.000 0.000 0.249 129 E C -1.420 175.185 176.600 0.009 0.000 0.981 129 E CA -1.168 55.239 56.400 0.011 0.000 0.860 129 E CB 1.851 31.561 29.700 0.018 0.000 1.278 129 E HN 0.215 nan 8.360 nan 0.000 0.416 130 I N 0.919 121.501 120.570 0.021 0.000 2.651 130 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 130 I C -1.528 174.619 176.117 0.050 0.000 1.244 130 I CA -0.382 60.936 61.300 0.029 0.000 1.061 130 I CB 2.086 40.098 38.000 0.019 0.000 1.286 130 I HN 0.168 nan 8.210 nan 0.000 0.434 131 V N 7.258 127.202 119.914 0.050 0.000 2.531 131 V HA 0.621 4.741 4.120 -0.000 0.000 0.301 131 V C -0.850 175.282 176.094 0.063 0.000 1.034 131 V CA -0.464 61.871 62.300 0.058 0.000 0.865 131 V CB 1.907 33.758 31.823 0.046 0.000 0.995 131 V HN 0.552 nan 8.190 nan 0.000 0.424 132 L N 6.209 127.477 121.223 0.075 0.000 2.350 132 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 132 L C -0.469 176.446 176.870 0.076 0.000 1.099 132 L CA -0.549 54.338 54.840 0.079 0.000 0.808 132 L CB 1.167 43.279 42.059 0.087 0.000 1.149 132 L HN 0.578 nan 8.230 nan 0.000 0.442 133 K N 2.235 122.678 120.400 0.072 0.000 2.646 133 K HA 0.524 4.844 4.320 -0.000 0.000 0.210 133 K C -0.136 176.507 176.600 0.071 0.000 1.020 133 K CA -0.149 56.176 56.287 0.064 0.000 1.040 133 K CB 1.690 34.217 32.500 0.044 0.000 1.253 133 K HN 0.709 nan 8.250 nan 0.000 0.532 134 G N -0.654 108.208 108.800 0.104 0.000 3.222 134 G HA2 0.693 4.653 3.960 -0.000 0.000 0.263 134 G HA3 0.693 4.653 3.960 -0.000 0.000 0.263 134 G C -0.546 174.442 174.900 0.146 0.000 1.312 134 G CA -0.355 44.813 45.100 0.114 0.000 0.934 134 G HN 0.309 nan 8.290 nan 0.000 0.577 135 A N -1.412 121.518 122.820 0.183 0.000 2.474 135 A HA 0.439 4.759 4.320 -0.000 0.000 0.221 135 A C -0.010 177.823 177.584 0.414 0.000 1.298 135 A CA 0.395 52.556 52.037 0.206 0.000 1.008 135 A CB 0.593 19.639 19.000 0.076 0.000 1.217 135 A HN 0.398 nan 8.150 nan 0.000 0.553 136 D N 0.916 121.488 120.400 0.286 0.000 2.453 136 D HA 0.234 4.874 4.640 -0.000 0.000 0.238 136 D C 1.103 177.378 176.300 -0.041 0.000 1.088 136 D CA -0.292 53.797 54.000 0.149 0.000 0.854 136 D CB 1.192 42.033 40.800 0.069 0.000 1.076 136 D HN 0.373 nan 8.370 nan 0.000 0.533 137 K N 2.775 122.934 120.400 -0.401 0.000 2.152 137 K HA -0.284 4.036 4.320 -0.000 0.000 0.206 137 K C 1.515 177.953 176.600 -0.269 0.000 1.048 137 K CA 1.099 57.025 56.287 -0.601 0.000 0.933 137 K CB 0.086 31.993 32.500 -0.987 0.000 0.721 137 K HN 0.250 nan 8.250 nan 0.000 0.447 138 Q N 2.169 121.863 119.800 -0.177 0.000 1.975 138 Q HA -0.152 4.188 4.340 -0.000 0.000 0.205 138 Q C 2.093 178.056 176.000 -0.060 0.000 0.990 138 Q CA 2.434 58.177 55.803 -0.100 0.000 0.845 138 Q CB -0.497 28.203 28.738 -0.063 0.000 0.913 138 Q HN 0.184 nan 8.270 nan 0.000 0.420 139 V N 1.282 121.177 119.914 -0.032 0.000 2.255 139 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 139 V C 2.463 178.560 176.094 0.006 0.000 1.051 139 V CA 2.010 64.309 62.300 -0.002 0.000 1.018 139 V CB -1.249 30.585 31.823 0.018 0.000 0.641 139 V HN 0.690 nan 8.190 nan 0.000 0.445 140 I N 1.103 121.673 120.570 -0.001 0.000 2.335 140 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 140 I C 2.314 178.431 176.117 0.001 0.000 1.129 140 I CA 1.985 63.294 61.300 0.016 0.000 1.402 140 I CB -1.554 36.458 38.000 0.020 0.000 1.069 140 I HN 0.122 nan 8.210 nan 0.000 0.424 141 G N 0.067 108.840 108.800 -0.045 0.000 2.491 141 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 141 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 141 G C 1.603 176.509 174.900 0.010 0.000 1.180 141 G CA 0.893 45.967 45.100 -0.044 0.000 0.774 141 G HN 0.448 nan 8.290 nan 0.000 0.562 142 Q N 0.098 119.905 119.800 0.012 0.000 2.030 142 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 142 Q C 3.073 179.107 176.000 0.056 0.000 0.986 142 Q CA 1.623 57.444 55.803 0.030 0.000 0.843 142 Q CB -0.769 27.985 28.738 0.027 0.000 0.904 142 Q HN 0.396 nan 8.270 nan 0.000 0.420 143 V N 1.012 120.972 119.914 0.076 0.000 2.324 143 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 143 V C 2.421 178.564 176.094 0.082 0.000 1.060 143 V CA 1.933 64.302 62.300 0.116 0.000 1.042 143 V CB -1.320 30.579 31.823 0.127 0.000 0.650 143 V HN 0.338 nan 8.190 nan 0.000 0.450 144 A N -0.075 122.807 122.820 0.104 0.000 1.969 144 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 144 A C 2.412 180.105 177.584 0.182 0.000 1.169 144 A CA 1.921 54.073 52.037 0.191 0.000 0.635 144 A CB -0.656 18.492 19.000 0.247 0.000 0.810 144 A HN 0.580 nan 8.150 nan 0.000 0.445 145 A N 0.896 123.790 122.820 0.125 0.000 1.841 145 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 145 A C 1.732 179.297 177.584 -0.032 0.000 1.195 145 A CA 1.670 53.751 52.037 0.073 0.000 0.611 145 A CB -0.703 18.328 19.000 0.051 0.000 0.835 145 A HN 0.521 nan 8.150 nan 0.000 0.443 146 D N 0.400 120.758 120.400 -0.070 0.000 2.158 146 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 146 D C 1.944 178.090 176.300 -0.256 0.000 0.995 146 D CA 1.217 55.100 54.000 -0.195 0.000 0.846 146 D CB -0.505 40.171 40.800 -0.207 0.000 0.941 146 D HN 0.467 nan 8.370 nan 0.000 0.456 147 L N 0.236 121.348 121.223 -0.185 0.000 2.017 147 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 147 L C 2.822 179.653 176.870 -0.066 0.000 1.073 147 L CA 1.208 55.990 54.840 -0.096 0.000 0.745 147 L CB -0.281 41.745 42.059 -0.056 0.000 0.894 147 L HN -0.030 nan 8.230 nan 0.000 0.432 148 R N 0.184 120.593 120.500 -0.152 0.000 2.075 148 R HA -0.083 4.257 4.340 -0.000 0.000 0.226 148 R C 2.308 178.543 176.300 -0.108 0.000 1.114 148 R CA 1.157 57.125 56.100 -0.221 0.000 0.972 148 R CB -0.285 29.747 30.300 -0.445 0.000 0.869 148 R HN 0.273 nan 8.270 nan 0.000 0.437 149 A N 0.104 122.870 122.820 -0.090 0.000 2.084 149 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 149 A C 1.749 179.321 177.584 -0.021 0.000 1.161 149 A CA 1.178 53.178 52.037 -0.063 0.000 0.653 149 A CB -0.853 18.094 19.000 -0.089 0.000 0.802 149 A HN 0.558 nan 8.150 nan 0.000 0.457 150 Y N -1.124 119.129 120.300 -0.078 0.000 2.241 150 Y HA -0.121 4.428 4.550 -0.000 0.000 0.286 150 Y C 1.753 177.668 175.900 0.025 0.000 1.166 150 Y CA 2.002 60.089 58.100 -0.023 0.000 1.203 150 Y CB 0.008 38.406 38.460 -0.103 0.000 0.977 150 Y HN 0.425 nan 8.280 nan 0.000 0.529 151 R N -0.002 120.561 120.500 0.105 0.000 2.447 151 R HA 0.065 4.405 4.340 -0.000 0.000 0.153 151 R C -0.823 175.462 176.300 -0.024 0.000 1.142 151 R CA -0.303 55.822 56.100 0.041 0.000 0.926 151 R CB -0.160 30.046 30.300 -0.156 0.000 1.295 151 R HN 0.152 nan 8.270 nan 0.000 0.683 152 R N 0.263 120.753 120.500 -0.018 0.000 2.644 152 R HA 0.032 4.372 4.340 -0.000 0.000 0.265 152 R C -2.314 173.981 176.300 -0.007 0.000 0.985 152 R CA -0.782 55.292 56.100 -0.043 0.000 1.097 152 R CB -0.371 29.906 30.300 -0.038 0.000 0.931 152 R HN -0.077 nan 8.270 nan 0.000 0.419 153 P HA -0.035 nan 4.420 nan 0.000 0.265 153 P C -1.036 176.286 177.300 0.036 0.000 1.193 153 P CA 0.253 63.367 63.100 0.022 0.000 0.765 153 P CB 0.649 32.355 31.700 0.009 0.000 0.823 154 E N 5.515 125.756 120.200 0.068 0.000 2.242 154 E HA 0.267 4.617 4.350 -0.000 0.000 0.275 154 E C -2.102 174.534 176.600 0.060 0.000 1.002 154 E CA -2.802 53.650 56.400 0.087 0.000 0.841 154 E CB -0.474 29.316 29.700 0.151 0.000 1.109 154 E HN 0.289 nan 8.360 nan 0.000 0.394 155 P HA -0.133 nan 4.420 nan 0.000 0.278 155 P C -0.623 176.451 177.300 -0.377 0.000 1.366 155 P CA 0.962 63.951 63.100 -0.185 0.000 0.750 155 P CB -0.221 31.328 31.700 -0.253 0.000 1.271 156 Y N -0.635 119.674 120.300 0.015 0.000 2.441 156 Y HA 0.195 4.745 4.550 0.000 0.000 0.266 156 Y C 2.095 178.001 175.900 0.010 0.000 1.093 156 Y CA 0.214 58.321 58.100 0.012 0.000 1.246 156 Y CB 0.649 39.117 38.460 0.014 0.000 1.262 156 Y HN -0.158 nan 8.280 nan 0.000 0.518 157 K N -2.107 118.376 120.400 0.139 0.000 2.711 157 K HA 0.392 4.712 4.320 -0.000 0.000 0.197 157 K C 1.412 178.043 176.600 0.051 0.000 1.535 157 K CA 0.929 57.266 56.287 0.084 0.000 1.170 157 K CB 0.939 33.486 32.500 0.078 0.000 1.596 157 K HN 0.116 nan 8.250 nan 0.000 0.584 158 G N 3.122 111.955 108.800 0.055 0.000 2.175 158 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 158 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 158 G C 0.094 175.026 174.900 0.053 0.000 0.982 158 G CA 0.615 45.738 45.100 0.038 0.000 0.641 158 G HN 0.347 nan 8.290 nan 0.000 0.527 159 K N 0.572 121.014 120.400 0.070 0.000 1.981 159 K HA 0.494 4.814 4.320 -0.000 0.000 0.220 159 K C 0.730 177.443 176.600 0.189 0.000 1.176 159 K CA 0.387 56.736 56.287 0.103 0.000 1.181 159 K CB -0.115 32.419 32.500 0.058 0.000 1.218 159 K HN 0.869 nan 8.250 nan 0.000 0.260 160 G N 0.248 109.128 108.800 0.133 0.000 2.706 160 G HA2 0.281 4.241 3.960 -0.000 0.000 0.307 160 G HA3 0.281 4.241 3.960 -0.000 0.000 0.307 160 G C -1.243 173.642 174.900 -0.024 0.000 1.307 160 G CA -0.901 44.231 45.100 0.053 0.000 0.790 160 G HN 0.105 nan 8.290 nan 0.000 0.503 161 V N 1.846 121.694 119.914 -0.110 0.000 2.162 161 V HA 0.261 4.381 4.120 -0.000 0.000 0.255 161 V C 0.839 176.813 176.094 -0.200 0.000 1.304 161 V CA -0.323 61.887 62.300 -0.151 0.000 1.198 161 V CB -0.908 30.805 31.823 -0.184 0.000 1.333 161 V HN 0.667 nan 8.190 nan 0.000 0.493 162 R N 1.868 122.289 120.500 -0.131 0.000 2.459 162 R HA 0.482 4.822 4.340 -0.000 0.000 0.281 162 R C -0.578 175.651 176.300 -0.119 0.000 1.050 162 R CA -0.635 55.385 56.100 -0.133 0.000 1.055 162 R CB 0.667 30.950 30.300 -0.029 0.000 1.045 162 R HN 0.313 nan 8.270 nan 0.000 0.495 163 Y N 1.230 121.531 120.300 0.002 0.000 2.394 163 Y HA 0.048 4.598 4.550 -0.000 0.000 0.351 163 Y C 1.912 177.815 175.900 0.005 0.000 1.272 163 Y CA 0.711 58.812 58.100 0.002 0.000 1.508 163 Y CB 0.253 38.713 38.460 -0.000 0.000 1.369 163 Y HN 0.919 nan 8.280 nan 0.000 0.639 164 A N 0.657 123.598 122.820 0.201 0.000 1.863 164 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 164 A C 1.566 179.202 177.584 0.086 0.000 1.233 164 A CA 2.372 54.473 52.037 0.106 0.000 0.655 164 A CB -0.761 18.288 19.000 0.082 0.000 0.839 164 A HN 0.820 nan 8.150 nan 0.000 0.454 165 D N -0.159 120.290 120.400 0.081 0.000 2.370 165 D HA 0.076 4.716 4.640 -0.000 0.000 0.230 165 D C 0.158 176.500 176.300 0.070 0.000 1.143 165 D CA -0.022 54.013 54.000 0.057 0.000 0.834 165 D CB -0.186 40.634 40.800 0.033 0.000 0.944 165 D HN 0.662 nan 8.370 nan 0.000 0.504 166 E N 1.628 121.895 120.200 0.112 0.000 2.037 166 E HA 0.009 4.359 4.350 -0.000 0.000 0.253 166 E C -0.122 176.516 176.600 0.065 0.000 1.265 166 E CA -0.164 56.308 56.400 0.120 0.000 0.972 166 E CB 0.422 30.218 29.700 0.159 0.000 1.054 166 E HN -0.122 nan 8.360 nan 0.000 0.432 167 V N 5.078 125.020 119.914 0.047 0.000 2.740 167 V HA 0.226 4.346 4.120 -0.000 0.000 0.303 167 V C -0.472 175.634 176.094 0.021 0.000 1.054 167 V CA 0.209 62.525 62.300 0.027 0.000 1.106 167 V CB 1.359 33.193 31.823 0.018 0.000 0.957 167 V HN 0.468 nan 8.190 nan 0.000 0.486 168 V N 7.983 127.903 119.914 0.010 0.000 2.809 168 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 168 V C -0.506 175.580 176.094 -0.012 0.000 1.305 168 V CA -0.833 61.466 62.300 -0.001 0.000 0.939 168 V CB 1.958 33.783 31.823 0.003 0.000 1.081 168 V HN 0.918 nan 8.190 nan 0.000 0.439 169 R N 4.127 124.612 120.500 -0.025 0.000 3.710 169 R HA 0.167 4.507 4.340 -0.000 0.000 0.201 169 R C 1.548 177.811 176.300 -0.061 0.000 1.641 169 R CA 0.496 56.574 56.100 -0.036 0.000 1.390 169 R CB -0.116 30.160 30.300 -0.039 0.000 1.341 169 R HN 0.990 nan 8.270 nan 0.000 0.728 170 T N -2.030 112.496 114.554 -0.047 0.000 3.139 170 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 170 T C 0.828 175.479 174.700 -0.082 0.000 1.164 170 T CA 0.455 62.518 62.100 -0.063 0.000 1.075 170 T CB 0.075 68.937 68.868 -0.010 0.000 0.904 170 T HN 0.205 nan 8.240 nan 0.000 0.540 171 K N 1.465 121.827 120.400 -0.064 0.000 2.412 171 K HA 0.204 4.524 4.320 -0.000 0.000 0.284 171 K C -0.342 176.201 176.600 -0.096 0.000 1.046 171 K CA 0.237 56.495 56.287 -0.048 0.000 0.999 171 K CB 0.182 32.665 32.500 -0.028 0.000 0.941 171 K HN 0.497 nan 8.250 nan 0.000 0.474 172 E N 1.612 121.774 120.200 -0.063 0.000 2.470 172 E HA 0.435 4.785 4.350 -0.000 0.000 0.287 172 E C -1.859 174.841 176.600 0.166 0.000 1.126 172 E CA -0.400 55.957 56.400 -0.072 0.000 0.902 172 E CB 1.414 30.849 29.700 -0.442 0.000 1.196 172 E HN 0.708 nan 8.360 nan 0.000 0.430 173 A N 1.613 124.558 122.820 0.209 0.000 3.168 173 A HA 0.593 4.913 4.320 -0.000 0.000 0.286 173 A C -1.356 176.304 177.584 0.127 0.000 1.026 173 A CA -0.053 52.116 52.037 0.221 0.000 0.563 173 A CB -0.021 19.064 19.000 0.141 0.000 1.586 173 A HN 0.584 nan 8.150 nan 0.000 0.741 174 K N -1.063 119.382 120.400 0.075 0.000 2.035 174 K HA -0.065 4.255 4.320 -0.000 0.000 0.469 174 K C -0.185 176.439 176.600 0.039 0.000 1.683 174 K CA 1.630 57.944 56.287 0.044 0.000 0.931 174 K CB -0.635 31.888 32.500 0.038 0.000 1.373 174 K HN 1.172 nan 8.250 nan 0.000 0.781 175 K N 1.120 121.536 120.400 0.027 0.000 2.597 175 K HA 0.387 4.707 4.320 -0.000 0.000 0.282 175 K C -1.140 175.471 176.600 0.017 0.000 0.975 175 K CA -0.529 55.771 56.287 0.022 0.000 0.867 175 K CB 1.665 34.172 32.500 0.012 0.000 1.465 175 K HN 0.689 nan 8.250 nan 0.000 0.417 176 K N 0.000 120.409 120.400 0.016 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.294 56.287 0.012 0.000 0.838 176 K CB 0.000 32.506 32.500 0.009 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543