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 3e3q_1_L DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYYET ATSRRGLGEP RYTSVGYVDD KEFVRFDSDA ENPRYEPQVP DATA SEQUENCE WMEQEGPEYW ERITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKNG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.833 174.900 -0.111 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 2 P HA 0.369 nan 4.420 nan 0.000 0.274 2 P C -0.917 176.229 177.300 -0.256 0.000 1.237 2 P CA -0.017 63.039 63.100 -0.074 0.000 0.793 2 P CB 1.100 32.790 31.700 -0.017 0.000 0.977 3 H N -0.790 118.297 119.070 0.029 0.000 2.907 3 H HA 0.551 5.107 4.556 -0.000 0.000 0.361 3 H C -0.174 175.191 175.328 0.062 0.000 1.194 3 H CA -0.516 55.548 56.048 0.026 0.000 1.152 3 H CB 2.373 32.132 29.762 -0.006 0.000 1.867 3 H HN 0.572 nan 8.280 nan 0.000 0.561 4 S N 0.762 116.586 115.700 0.206 0.000 2.570 4 S HA 0.583 5.053 4.470 -0.000 0.000 0.270 4 S C -0.906 173.803 174.600 0.183 0.000 1.149 4 S CA -0.954 57.356 58.200 0.183 0.000 0.837 4 S CB 2.734 66.022 63.200 0.145 0.000 1.124 4 S HN 0.614 nan 8.310 nan 0.000 0.465 5 M N 1.540 121.270 119.600 0.216 0.000 2.457 5 M HA 0.814 5.294 4.480 -0.000 0.000 0.300 5 M C -1.546 174.901 176.300 0.245 0.000 1.141 5 M CA -0.381 55.065 55.300 0.243 0.000 0.901 5 M CB 1.969 34.776 32.600 0.346 0.000 1.687 5 M HN 0.879 nan 8.290 nan 0.000 0.449 6 R N 2.328 122.946 120.500 0.197 0.000 2.566 6 R HA 0.544 4.884 4.340 -0.000 0.000 0.271 6 R C -2.514 173.779 176.300 -0.013 0.000 1.071 6 R CA -0.426 55.738 56.100 0.107 0.000 0.915 6 R CB 1.467 31.829 30.300 0.104 0.000 1.228 6 R HN 0.689 nan 8.270 nan 0.000 0.449 7 Y N 2.738 122.841 120.300 -0.328 0.000 2.409 7 Y HA 0.478 5.028 4.550 -0.000 0.000 0.343 7 Y C -0.878 174.754 175.900 -0.447 0.000 0.973 7 Y CA -0.465 57.412 58.100 -0.371 0.000 1.064 7 Y CB 1.999 40.010 38.460 -0.748 0.000 1.207 7 Y HN 0.473 nan 8.280 nan 0.000 0.452 8 Y N 1.838 122.166 120.300 0.046 0.000 2.338 8 Y HA 0.374 4.924 4.550 -0.000 0.000 0.328 8 Y C -0.379 175.536 175.900 0.025 0.000 0.965 8 Y CA -0.963 57.165 58.100 0.047 0.000 1.208 8 Y CB 1.265 39.775 38.460 0.084 0.000 1.132 8 Y HN 0.487 nan 8.280 nan 0.000 0.469 9 E N 2.456 122.766 120.200 0.183 0.000 2.166 9 E HA 0.498 4.848 4.350 -0.000 0.000 0.275 9 E C -0.735 175.834 176.600 -0.053 0.000 0.941 9 E CA -0.804 55.640 56.400 0.072 0.000 0.784 9 E CB 1.662 31.626 29.700 0.440 0.000 1.115 9 E HN 0.543 nan 8.360 nan 0.000 0.399 10 T N -0.973 113.390 114.554 -0.320 0.000 2.921 10 T HA 0.686 5.036 4.350 -0.000 0.000 0.297 10 T C -0.659 173.803 174.700 -0.396 0.000 1.013 10 T CA -0.979 60.956 62.100 -0.276 0.000 0.990 10 T CB 1.631 70.440 68.868 -0.098 0.000 1.023 10 T HN 0.422 nan 8.240 nan 0.000 0.447 11 A N 2.599 125.198 122.820 -0.369 0.000 2.318 11 A HA 0.778 5.098 4.320 -0.000 0.000 0.317 11 A C -0.045 177.547 177.584 0.013 0.000 1.159 11 A CA -0.818 51.126 52.037 -0.154 0.000 0.799 11 A CB 1.131 20.057 19.000 -0.124 0.000 1.194 11 A HN 0.858 nan 8.150 nan 0.000 0.479 12 T N 2.231 116.805 114.554 0.034 0.000 2.847 12 T HA 0.513 4.862 4.350 -0.000 0.000 0.291 12 T C -0.064 174.674 174.700 0.063 0.000 0.998 12 T CA -0.352 61.776 62.100 0.048 0.000 0.967 12 T CB 1.036 69.909 68.868 0.008 0.000 0.954 12 T HN 0.904 nan 8.240 nan 0.000 0.441 13 S N 4.158 119.911 115.700 0.089 0.000 2.508 13 S HA 0.740 5.210 4.470 -0.000 0.000 0.284 13 S C -0.350 174.280 174.600 0.051 0.000 1.192 13 S CA -1.061 57.189 58.200 0.083 0.000 1.070 13 S CB 1.316 64.588 63.200 0.121 0.000 1.004 13 S HN 0.614 nan 8.310 nan 0.000 0.493 14 R N 1.190 121.709 120.500 0.032 0.000 2.575 14 R HA 0.407 4.747 4.340 -0.000 0.000 0.293 14 R C -1.034 175.272 176.300 0.009 0.000 0.983 14 R CA -1.061 55.042 56.100 0.006 0.000 0.887 14 R CB 1.283 31.579 30.300 -0.006 0.000 1.184 14 R HN 0.684 nan 8.270 nan 0.000 0.445 15 R N 1.377 121.877 120.500 -0.000 0.000 4.326 15 R HA -0.163 4.177 4.340 -0.000 0.000 0.141 15 R C 1.007 177.313 176.300 0.010 0.000 0.356 15 R CA 1.045 57.147 56.100 0.005 0.000 0.851 15 R CB -1.425 28.870 30.300 -0.008 0.000 1.039 15 R HN 1.053 nan 8.270 nan 0.000 0.246 16 G N 2.269 111.080 108.800 0.018 0.000 2.280 16 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.282 16 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.282 16 G C 0.298 175.207 174.900 0.014 0.000 1.000 16 G CA 0.666 45.776 45.100 0.016 0.000 0.751 16 G HN 0.597 nan 8.290 nan 0.000 0.515 17 L N 0.466 121.698 121.223 0.015 0.000 2.968 17 L HA 0.435 4.775 4.340 -0.000 0.000 0.235 17 L C 1.765 178.646 176.870 0.019 0.000 1.323 17 L CA 0.076 54.924 54.840 0.013 0.000 1.159 17 L CB -0.857 41.207 42.059 0.009 0.000 1.523 17 L HN 0.696 nan 8.230 nan 0.000 0.468 18 G N 0.474 109.286 108.800 0.021 0.000 2.569 18 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.259 18 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.259 18 G C -0.082 174.838 174.900 0.034 0.000 1.263 18 G CA -0.612 44.503 45.100 0.024 0.000 0.928 18 G HN 0.324 nan 8.290 nan 0.000 0.572 19 E N 2.366 122.588 120.200 0.037 0.000 2.398 19 E HA 0.333 4.683 4.350 -0.000 0.000 0.263 19 E C -1.301 175.337 176.600 0.062 0.000 1.046 19 E CA -0.798 55.632 56.400 0.050 0.000 0.908 19 E CB 0.203 29.933 29.700 0.051 0.000 0.963 19 E HN 0.521 nan 8.360 nan 0.000 0.431 20 P HA -0.005 nan 4.420 nan 0.000 0.269 20 P C -0.185 177.176 177.300 0.102 0.000 1.217 20 P CA -0.008 63.147 63.100 0.092 0.000 0.783 20 P CB 0.730 32.502 31.700 0.120 0.000 0.898 21 R N 1.547 122.097 120.500 0.084 0.000 2.297 21 R HA 0.296 4.636 4.340 -0.000 0.000 0.308 21 R C -1.250 175.119 176.300 0.115 0.000 1.029 21 R CA -0.607 55.542 56.100 0.083 0.000 0.929 21 R CB 0.311 30.628 30.300 0.027 0.000 1.046 21 R HN 0.567 nan 8.270 nan 0.000 0.461 22 Y N 3.212 123.533 120.300 0.035 0.000 2.364 22 Y HA 0.382 4.932 4.550 -0.000 0.000 0.340 22 Y C -1.087 174.866 175.900 0.088 0.000 0.975 22 Y CA -0.251 57.866 58.100 0.029 0.000 1.089 22 Y CB 1.841 40.360 38.460 0.099 0.000 1.192 22 Y HN 0.734 nan 8.280 nan 0.000 0.454 23 T N 1.504 115.613 114.554 -0.742 0.000 2.916 23 T HA 0.618 4.968 4.350 -0.000 0.000 0.305 23 T C -1.066 173.220 174.700 -0.689 0.000 1.119 23 T CA -1.023 60.774 62.100 -0.505 0.000 1.008 23 T CB 1.574 70.293 68.868 -0.249 0.000 1.129 23 T HN 0.557 nan 8.240 nan 0.000 0.480 24 S N 0.846 116.335 115.700 -0.351 0.000 2.619 24 S HA 0.675 5.145 4.470 -0.000 0.000 0.280 24 S C -1.365 173.227 174.600 -0.012 0.000 1.150 24 S CA -0.616 57.495 58.200 -0.148 0.000 0.978 24 S CB 1.357 64.538 63.200 -0.032 0.000 1.041 24 S HN 1.164 nan 8.310 nan 0.000 0.485 25 V N 4.445 124.360 119.914 0.002 0.000 2.709 25 V HA 0.954 5.074 4.120 -0.000 0.000 0.308 25 V C 0.148 176.056 176.094 -0.310 0.000 1.062 25 V CA 0.069 62.267 62.300 -0.169 0.000 0.901 25 V CB 1.624 33.276 31.823 -0.284 0.000 1.003 25 V HN 1.035 nan 8.190 nan 0.000 0.425 26 G N 4.682 113.113 108.800 -0.616 0.000 2.416 26 G HA2 0.685 4.645 3.960 -0.000 0.000 0.329 26 G HA3 0.685 4.645 3.960 -0.000 0.000 0.329 26 G C -1.974 172.611 174.900 -0.525 0.000 1.173 26 G CA -0.462 44.103 45.100 -0.891 0.000 0.929 26 G HN 0.664 nan 8.290 nan 0.000 0.475 27 Y N 0.359 120.740 120.300 0.135 0.000 2.391 27 Y HA 0.499 5.049 4.550 -0.000 0.000 0.341 27 Y C -0.085 175.905 175.900 0.150 0.000 0.965 27 Y CA -0.876 57.380 58.100 0.259 0.000 1.067 27 Y CB 2.736 41.278 38.460 0.136 0.000 1.199 27 Y HN 0.340 nan 8.280 nan 0.000 0.450 28 V N 4.210 124.216 119.914 0.154 0.000 2.417 28 V HA 0.312 4.432 4.120 -0.000 0.000 0.291 28 V C -0.101 176.066 176.094 0.123 0.000 1.024 28 V CA -0.573 61.709 62.300 -0.030 0.000 0.861 28 V CB 1.095 32.760 31.823 -0.264 0.000 0.985 28 V HN 0.974 nan 8.190 nan 0.000 0.436 29 D N 3.024 123.502 120.400 0.130 0.000 3.845 29 D HA -0.221 4.419 4.640 -0.000 0.000 0.144 29 D C 0.412 176.778 176.300 0.110 0.000 0.889 29 D CA 1.755 55.826 54.000 0.118 0.000 1.096 29 D CB -0.320 40.554 40.800 0.124 0.000 0.515 29 D HN 0.740 nan 8.370 nan 0.000 0.525 30 D N 1.250 121.709 120.400 0.098 0.000 2.788 30 D HA 0.222 4.862 4.640 -0.000 0.000 0.289 30 D C -0.658 175.728 176.300 0.143 0.000 1.340 30 D CA -0.039 54.001 54.000 0.067 0.000 0.831 30 D CB 0.352 41.148 40.800 -0.006 0.000 1.103 30 D HN 0.055 nan 8.370 nan 0.000 0.476 31 K N 0.940 121.494 120.400 0.256 0.000 2.345 31 K HA 0.248 4.568 4.320 -0.000 0.000 0.255 31 K C -0.102 176.745 176.600 0.412 0.000 0.934 31 K CA -0.682 55.781 56.287 0.292 0.000 0.801 31 K CB 2.314 34.958 32.500 0.240 0.000 1.137 31 K HN -0.086 nan 8.250 nan 0.000 0.424 32 E N 2.771 123.181 120.200 0.350 0.000 2.376 32 E HA 0.045 4.395 4.350 -0.000 0.000 0.266 32 E C -0.464 176.184 176.600 0.080 0.000 1.009 32 E CA -0.068 56.359 56.400 0.045 0.000 0.902 32 E CB 0.321 29.961 29.700 -0.100 0.000 0.972 32 E HN 0.637 nan 8.360 nan 0.000 0.439 33 F N 3.179 122.986 119.950 -0.238 0.000 2.831 33 F HA 0.401 4.928 4.527 -0.000 0.000 0.334 33 F C -0.682 174.987 175.800 -0.219 0.000 1.071 33 F CA -0.497 57.321 58.000 -0.302 0.000 1.172 33 F CB 0.431 39.204 39.000 -0.379 0.000 1.054 33 F HN 0.230 nan 8.300 nan 0.000 0.572 34 V N 1.421 120.824 119.914 -0.851 0.000 3.087 34 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 34 V C -1.477 174.484 176.094 -0.222 0.000 1.187 34 V CA -0.624 61.386 62.300 -0.485 0.000 0.999 34 V CB 2.455 33.854 31.823 -0.708 0.000 1.049 34 V HN 0.426 nan 8.190 nan 0.000 0.431 35 R N 3.808 124.350 120.500 0.069 0.000 2.663 35 R HA 0.558 4.898 4.340 -0.000 0.000 0.267 35 R C -2.630 173.674 176.300 0.006 0.000 1.038 35 R CA -0.444 55.666 56.100 0.017 0.000 0.886 35 R CB 2.197 32.432 30.300 -0.108 0.000 1.249 35 R HN 0.676 nan 8.270 nan 0.000 0.463 36 F N 2.333 122.066 119.950 -0.362 0.000 2.574 36 F HA 0.464 4.991 4.527 -0.000 0.000 0.313 36 F C -1.668 173.955 175.800 -0.296 0.000 1.130 36 F CA -0.637 57.080 58.000 -0.472 0.000 0.936 36 F CB 1.993 40.380 39.000 -1.022 0.000 1.219 36 F HN 0.415 nan 8.300 nan 0.000 0.445 37 D N 2.778 122.722 120.400 -0.759 0.000 2.696 37 D HA 0.180 4.820 4.640 -0.000 0.000 0.251 37 D C 0.332 176.312 176.300 -0.533 0.000 1.188 37 D CA 0.072 53.815 54.000 -0.429 0.000 0.876 37 D CB 2.363 42.991 40.800 -0.287 0.000 1.334 37 D HN 0.603 nan 8.370 nan 0.000 0.540 38 S N 2.111 117.737 115.700 -0.122 0.000 2.489 38 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 38 S C 1.033 175.604 174.600 -0.049 0.000 0.995 38 S CA 0.572 58.779 58.200 0.012 0.000 0.934 38 S CB 0.238 63.608 63.200 0.284 0.000 0.771 38 S HN 0.313 nan 8.310 nan 0.000 0.522 39 D N 2.159 122.514 120.400 -0.076 0.000 2.363 39 D HA 0.369 5.009 4.640 -0.000 0.000 0.220 39 D C 0.861 177.103 176.300 -0.096 0.000 0.994 39 D CA 0.438 54.399 54.000 -0.065 0.000 0.890 39 D CB -0.039 40.725 40.800 -0.060 0.000 0.906 39 D HN 0.618 nan 8.370 nan 0.000 0.530 40 A N 1.086 123.812 122.820 -0.157 0.000 2.406 40 A HA 0.116 4.435 4.320 -0.000 0.000 0.243 40 A C 1.573 179.086 177.584 -0.118 0.000 1.082 40 A CA -0.230 51.710 52.037 -0.161 0.000 0.786 40 A CB 0.418 19.271 19.000 -0.244 0.000 1.029 40 A HN 0.096 nan 8.150 nan 0.000 0.495 41 E N 1.296 121.439 120.200 -0.095 0.000 2.110 41 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 41 E C 0.452 177.013 176.600 -0.065 0.000 0.988 41 E CA 1.774 58.135 56.400 -0.066 0.000 0.804 41 E CB -0.326 29.340 29.700 -0.057 0.000 0.745 41 E HN 0.715 nan 8.360 nan 0.000 0.458 42 N N 1.140 119.788 118.700 -0.087 0.000 2.804 42 N HA 0.235 4.975 4.740 -0.000 0.000 0.251 42 N C -2.705 172.726 175.510 -0.132 0.000 1.250 42 N CA -1.862 51.142 53.050 -0.077 0.000 0.820 42 N CB 1.032 39.483 38.487 -0.060 0.000 1.156 42 N HN -0.203 nan 8.380 nan 0.000 0.512 43 P HA 0.030 nan 4.420 nan 0.000 0.258 43 P C -0.945 176.232 177.300 -0.205 0.000 1.187 43 P CA 0.600 63.494 63.100 -0.343 0.000 0.767 43 P CB 0.381 31.994 31.700 -0.145 0.000 0.770 44 R N 2.319 122.599 120.500 -0.366 0.000 2.664 44 R HA 0.313 4.653 4.340 -0.000 0.000 0.266 44 R C -1.231 175.143 176.300 0.123 0.000 1.046 44 R CA -0.838 55.289 56.100 0.046 0.000 0.885 44 R CB 1.189 31.510 30.300 0.034 0.000 1.254 44 R HN 0.275 nan 8.270 nan 0.000 0.465 45 Y N 1.477 122.026 120.300 0.415 0.000 2.335 45 Y HA 0.207 4.757 4.550 -0.000 0.000 0.331 45 Y C 0.120 176.172 175.900 0.254 0.000 1.094 45 Y CA 0.639 58.993 58.100 0.422 0.000 1.253 45 Y CB 1.018 39.746 38.460 0.446 0.000 1.203 45 Y HN 0.390 nan 8.280 nan 0.000 0.508 46 E N 5.520 125.885 120.200 0.274 0.000 2.367 46 E HA 0.332 4.681 4.350 -0.000 0.000 0.273 46 E C -2.742 173.765 176.600 -0.154 0.000 0.903 46 E CA -2.509 53.782 56.400 -0.180 0.000 0.764 46 E CB 2.175 31.746 29.700 -0.216 0.000 1.252 46 E HN 0.286 nan 8.360 nan 0.000 0.446 47 P HA 0.007 nan 4.420 nan 0.000 0.271 47 P C -0.393 176.811 177.300 -0.161 0.000 1.220 47 P CA 0.018 63.033 63.100 -0.141 0.000 0.768 47 P CB 1.009 32.596 31.700 -0.188 0.000 0.848 48 Q N 1.360 121.067 119.800 -0.155 0.000 2.356 48 Q HA 0.162 4.502 4.340 -0.000 0.000 0.205 48 Q C 0.703 176.600 176.000 -0.172 0.000 0.901 48 Q CA 0.319 56.028 55.803 -0.156 0.000 0.938 48 Q CB 0.435 29.082 28.738 -0.151 0.000 1.081 48 Q HN 0.490 nan 8.270 nan 0.000 0.517 49 V N -3.150 116.607 119.914 -0.262 0.000 2.971 49 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 49 V C -2.144 173.754 176.094 -0.327 0.000 1.130 49 V CA -1.877 60.228 62.300 -0.325 0.000 0.964 49 V CB 2.300 33.799 31.823 -0.539 0.000 1.029 49 V HN -0.236 nan 8.190 nan 0.000 0.427 50 P HA -0.155 nan 4.420 nan 0.000 0.216 50 P C 1.567 178.891 177.300 0.039 0.000 1.153 50 P CA 2.295 65.368 63.100 -0.045 0.000 0.858 50 P CB -0.128 31.591 31.700 0.031 0.000 0.789 51 W N -1.307 120.051 121.300 0.095 0.000 2.632 51 W HA 0.037 4.697 4.660 -0.000 0.000 0.248 51 W C 1.164 177.774 176.519 0.151 0.000 1.259 51 W CA 0.036 57.444 57.345 0.105 0.000 1.288 51 W CB -1.403 28.107 29.460 0.084 0.000 1.136 51 W HN -0.114 nan 8.180 nan 0.000 0.640 52 M N 1.215 120.844 119.600 0.048 0.000 2.556 52 M HA 0.007 4.487 4.480 -0.000 0.000 0.245 52 M C 1.336 177.858 176.300 0.370 0.000 1.128 52 M CA 0.876 56.300 55.300 0.206 0.000 1.069 52 M CB -0.503 32.122 32.600 0.042 0.000 1.469 52 M HN 0.126 nan 8.290 nan 0.000 0.494 53 E N 0.618 120.959 120.200 0.235 0.000 2.418 53 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 53 E C 1.205 177.963 176.600 0.263 0.000 1.026 53 E CA 0.393 56.924 56.400 0.219 0.000 0.862 53 E CB -0.017 29.736 29.700 0.089 0.000 0.799 53 E HN 0.636 nan 8.360 nan 0.000 0.518 54 Q N 1.029 120.985 119.800 0.261 0.000 2.239 54 Q HA 0.106 4.446 4.340 -0.000 0.000 0.219 54 Q C -0.300 175.817 176.000 0.195 0.000 0.901 54 Q CA 0.175 56.105 55.803 0.212 0.000 0.949 54 Q CB 0.284 29.137 28.738 0.191 0.000 1.038 54 Q HN -0.058 nan 8.270 nan 0.000 0.458 55 E N 1.035 121.382 120.200 0.245 0.000 2.183 55 E HA 0.359 4.709 4.350 -0.000 0.000 0.271 55 E C 0.008 176.758 176.600 0.250 0.000 0.919 55 E CA -0.529 55.917 56.400 0.077 0.000 0.781 55 E CB 1.733 31.181 29.700 -0.421 0.000 1.140 55 E HN 0.423 nan 8.360 nan 0.000 0.402 56 G N 2.586 111.500 108.800 0.189 0.000 2.732 56 G HA2 0.047 4.007 3.960 -0.000 0.000 0.244 56 G HA3 0.047 4.007 3.960 -0.000 0.000 0.244 56 G C -1.669 173.455 174.900 0.374 0.000 1.226 56 G CA -0.703 44.546 45.100 0.249 0.000 0.860 56 G HN 0.310 nan 8.290 nan 0.000 0.583 57 P HA 0.027 nan 4.420 nan 0.000 0.222 57 P C 1.452 178.930 177.300 0.297 0.000 1.153 57 P CA 0.956 64.270 63.100 0.357 0.000 0.798 57 P CB 0.296 32.132 31.700 0.225 0.000 0.796 58 E N -1.575 118.758 120.200 0.221 0.000 2.150 58 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 58 E C 1.811 178.495 176.600 0.139 0.000 0.985 58 E CA 0.833 57.330 56.400 0.161 0.000 0.814 58 E CB -0.595 29.188 29.700 0.138 0.000 0.752 58 E HN 0.323 nan 8.360 nan 0.000 0.466 59 Y N 0.210 120.515 120.300 0.008 0.000 2.089 59 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 59 Y C 1.640 177.402 175.900 -0.230 0.000 1.139 59 Y CA 1.761 59.761 58.100 -0.167 0.000 1.123 59 Y CB -0.558 37.714 38.460 -0.314 0.000 0.980 59 Y HN 0.029 nan 8.280 nan 0.000 0.493 60 W N 0.828 122.220 121.300 0.154 0.000 2.421 60 W HA -0.138 4.522 4.660 -0.000 0.000 0.270 60 W C 2.390 178.914 176.519 0.008 0.000 1.233 60 W CA 0.973 58.348 57.345 0.049 0.000 1.226 60 W CB -0.151 29.418 29.460 0.182 0.000 1.121 60 W HN 0.123 nan 8.180 nan 0.000 0.579 61 E N 0.781 121.092 120.200 0.185 0.000 2.016 61 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 61 E C 2.232 178.857 176.600 0.042 0.000 0.985 61 E CA 1.625 58.102 56.400 0.129 0.000 0.802 61 E CB -0.434 29.335 29.700 0.114 0.000 0.762 61 E HN 0.449 nan 8.360 nan 0.000 0.448 62 R N 0.337 120.810 120.500 -0.045 0.000 2.115 62 R HA -0.016 4.323 4.340 -0.000 0.000 0.230 62 R C 2.209 178.416 176.300 -0.154 0.000 1.111 62 R CA 0.986 57.033 56.100 -0.088 0.000 0.976 62 R CB -0.460 29.779 30.300 -0.102 0.000 0.870 62 R HN 0.086 nan 8.270 nan 0.000 0.445 63 I N 2.093 122.486 120.570 -0.295 0.000 2.163 63 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 63 I C 1.960 178.091 176.117 0.023 0.000 1.085 63 I CA 1.659 62.728 61.300 -0.386 0.000 1.347 63 I CB -1.272 36.249 38.000 -0.799 0.000 1.044 63 I HN 0.248 nan 8.210 nan 0.000 0.408 64 T N 0.528 115.196 114.554 0.190 0.000 2.746 64 T HA -0.172 4.177 4.350 -0.000 0.000 0.267 64 T C 1.881 176.670 174.700 0.148 0.000 1.039 64 T CA 1.056 63.358 62.100 0.335 0.000 1.142 64 T CB -0.092 68.978 68.868 0.338 0.000 0.866 64 T HN 0.255 nan 8.240 nan 0.000 0.444 65 Q N 0.563 120.406 119.800 0.072 0.000 2.170 65 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 65 Q C 2.585 178.570 176.000 -0.026 0.000 0.976 65 Q CA 0.846 56.663 55.803 0.023 0.000 0.858 65 Q CB -0.762 27.981 28.738 0.009 0.000 0.907 65 Q HN 0.412 nan 8.270 nan 0.000 0.433 66 V N 0.933 120.819 119.914 -0.046 0.000 2.358 66 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 66 V C 2.371 178.408 176.094 -0.095 0.000 1.047 66 V CA 1.663 63.916 62.300 -0.079 0.000 1.035 66 V CB -1.123 30.632 31.823 -0.113 0.000 0.658 66 V HN 0.306 nan 8.190 nan 0.000 0.452 67 A N 0.153 122.910 122.820 -0.106 0.000 1.908 67 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 67 A C 2.285 179.580 177.584 -0.480 0.000 1.181 67 A CA 1.917 53.722 52.037 -0.386 0.000 0.627 67 A CB -0.421 17.971 19.000 -1.013 0.000 0.818 67 A HN 0.553 nan 8.150 nan 0.000 0.445 68 K N -0.777 119.468 120.400 -0.258 0.000 2.097 68 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 68 K C 2.119 178.643 176.600 -0.127 0.000 1.049 68 K CA 1.162 57.370 56.287 -0.130 0.000 0.933 68 K CB -0.490 32.011 32.500 0.002 0.000 0.717 68 K HN 0.467 nan 8.250 nan 0.000 0.442 69 G N 1.734 110.471 108.800 -0.105 0.000 2.402 69 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 69 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 69 G C 1.489 176.354 174.900 -0.058 0.000 1.162 69 G CA 0.249 45.312 45.100 -0.060 0.000 0.777 69 G HN 0.183 nan 8.290 nan 0.000 0.539 70 Q N 0.265 119.989 119.800 -0.127 0.000 2.135 70 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 70 Q C 2.285 178.220 176.000 -0.108 0.000 0.981 70 Q CA 1.293 57.049 55.803 -0.078 0.000 0.856 70 Q CB -0.363 28.335 28.738 -0.066 0.000 0.902 70 Q HN 0.685 nan 8.270 nan 0.000 0.425 71 E N 0.154 120.074 120.200 -0.467 0.000 2.085 71 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 71 E C 1.967 178.571 176.600 0.007 0.000 0.994 71 E CA 0.898 57.072 56.400 -0.376 0.000 0.801 71 E CB 0.304 29.831 29.700 -0.287 0.000 0.743 71 E HN 0.271 nan 8.360 nan 0.000 0.453 72 Q N -0.550 119.255 119.800 0.010 0.000 2.079 72 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 72 Q C 1.753 177.793 176.000 0.067 0.000 0.974 72 Q CA 1.233 57.059 55.803 0.039 0.000 0.840 72 Q CB -0.708 28.041 28.738 0.018 0.000 0.898 72 Q HN 0.470 nan 8.270 nan 0.000 0.430 73 W N 0.756 122.011 121.300 -0.076 0.000 2.318 73 W HA -0.254 4.406 4.660 -0.000 0.000 0.313 73 W C 1.755 178.192 176.519 -0.135 0.000 1.221 73 W CA 1.638 58.901 57.345 -0.136 0.000 1.266 73 W CB -0.498 28.834 29.460 -0.213 0.000 1.150 73 W HN 0.061 nan 8.180 nan 0.000 0.496 74 F N 0.287 120.380 119.950 0.238 0.000 2.146 74 F HA -0.137 4.389 4.527 -0.000 0.000 0.298 74 F C 2.791 178.545 175.800 -0.076 0.000 1.096 74 F CA 2.107 60.178 58.000 0.118 0.000 1.275 74 F CB -1.098 38.112 39.000 0.350 0.000 1.008 74 F HN -0.209 nan 8.300 nan 0.000 0.480 75 R N 0.600 121.190 120.500 0.150 0.000 2.091 75 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 75 R C 2.077 178.331 176.300 -0.077 0.000 1.136 75 R CA 1.826 57.957 56.100 0.050 0.000 0.959 75 R CB -0.726 29.600 30.300 0.043 0.000 0.856 75 R HN 0.212 nan 8.270 nan 0.000 0.437 76 V N 1.240 121.044 119.914 -0.183 0.000 2.283 76 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 76 V C 1.699 177.548 176.094 -0.409 0.000 1.039 76 V CA 2.069 64.205 62.300 -0.274 0.000 1.016 76 V CB -0.652 30.987 31.823 -0.305 0.000 0.650 76 V HN 0.384 nan 8.190 nan 0.000 0.449 77 N N 0.026 118.321 118.700 -0.675 0.000 2.381 77 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 77 N C 1.675 176.859 175.510 -0.543 0.000 1.025 77 N CA 0.731 53.305 53.050 -0.793 0.000 0.888 77 N CB -0.255 37.381 38.487 -1.419 0.000 0.965 77 N HN 0.368 nan 8.380 nan 0.000 0.438 78 L N 0.275 121.312 121.223 -0.310 0.000 2.083 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 78 L C 2.286 179.031 176.870 -0.208 0.000 1.083 78 L CA 1.164 55.918 54.840 -0.145 0.000 0.752 78 L CB -0.097 41.986 42.059 0.041 0.000 0.899 78 L HN 0.224 nan 8.230 nan 0.000 0.433 79 R N -1.096 119.276 120.500 -0.212 0.000 2.062 79 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 79 R C 2.325 178.465 176.300 -0.267 0.000 1.128 79 R CA 1.792 57.779 56.100 -0.188 0.000 0.960 79 R CB -0.685 29.529 30.300 -0.144 0.000 0.855 79 R HN 0.321 nan 8.270 nan 0.000 0.432 80 T N 0.666 114.995 114.554 -0.375 0.000 2.881 80 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 80 T C 1.853 176.155 174.700 -0.664 0.000 1.068 80 T CA 0.956 62.772 62.100 -0.474 0.000 1.131 80 T CB -0.045 68.486 68.868 -0.561 0.000 0.871 80 T HN 0.130 nan 8.240 nan 0.000 0.479 81 L N -0.105 120.708 121.223 -0.684 0.000 2.217 81 L HA 0.135 4.475 4.340 -0.000 0.000 0.211 81 L C 2.664 179.320 176.870 -0.357 0.000 1.107 81 L CA 0.605 55.006 54.840 -0.732 0.000 0.783 81 L CB -0.372 41.038 42.059 -1.082 0.000 0.919 81 L HN 0.317 nan 8.230 nan 0.000 0.442 82 L N -0.488 120.582 121.223 -0.254 0.000 2.012 82 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 82 L C 2.615 179.471 176.870 -0.023 0.000 1.073 82 L CA 1.563 56.343 54.840 -0.100 0.000 0.748 82 L CB -1.082 40.923 42.059 -0.090 0.000 0.891 82 L HN 0.322 nan 8.230 nan 0.000 0.431 83 G N -1.103 107.665 108.800 -0.053 0.000 2.511 83 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 83 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 83 G C 1.276 176.230 174.900 0.091 0.000 1.218 83 G CA 0.681 45.796 45.100 0.024 0.000 0.788 83 G HN 0.183 nan 8.290 nan 0.000 0.560 84 Y N 0.174 120.350 120.300 -0.207 0.000 2.096 84 Y HA -0.187 4.363 4.550 -0.000 0.000 0.278 84 Y C 2.376 178.088 175.900 -0.313 0.000 1.192 84 Y CA 1.007 58.916 58.100 -0.319 0.000 1.143 84 Y CB -0.858 37.297 38.460 -0.507 0.000 0.963 84 Y HN 0.333 nan 8.280 nan 0.000 0.505 85 Y N -0.555 119.829 120.300 0.139 0.000 2.468 85 Y HA 0.142 4.692 4.550 -0.000 0.000 0.268 85 Y C 0.823 176.770 175.900 0.078 0.000 1.177 85 Y CA -0.303 57.865 58.100 0.114 0.000 1.265 85 Y CB -0.695 37.864 38.460 0.164 0.000 1.103 85 Y HN 0.143 nan 8.280 nan 0.000 0.522 86 N N 1.630 120.426 118.700 0.160 0.000 2.642 86 N HA -0.236 4.504 4.740 -0.000 0.000 0.269 86 N C -0.921 174.659 175.510 0.117 0.000 1.073 86 N CA 0.572 53.686 53.050 0.106 0.000 0.748 86 N CB -0.650 37.888 38.487 0.084 0.000 0.894 86 N HN 0.526 nan 8.380 nan 0.000 0.548 87 Q N -0.076 119.788 119.800 0.107 0.000 2.418 87 Q HA 0.606 4.946 4.340 -0.000 0.000 0.276 87 Q C 0.332 176.384 176.000 0.086 0.000 1.081 87 Q CA -0.901 54.968 55.803 0.110 0.000 0.864 87 Q CB 1.211 30.017 28.738 0.113 0.000 1.384 87 Q HN 0.338 nan 8.270 nan 0.000 0.467 88 S N -0.451 115.317 115.700 0.113 0.000 2.647 88 S HA 0.171 4.641 4.470 -0.000 0.000 0.251 88 S C 0.517 175.169 174.600 0.087 0.000 1.320 88 S CA 0.356 58.612 58.200 0.093 0.000 0.968 88 S CB 0.177 63.438 63.200 0.100 0.000 1.005 88 S HN 0.748 nan 8.310 nan 0.000 0.576 89 A N -0.171 122.695 122.820 0.076 0.000 1.988 89 A HA 0.455 4.775 4.320 -0.000 0.000 0.198 89 A C 1.894 179.525 177.584 0.079 0.000 1.507 89 A CA 0.595 52.670 52.037 0.064 0.000 0.901 89 A CB -1.004 18.018 19.000 0.038 0.000 1.007 89 A HN 0.759 nan 8.150 nan 0.000 0.502 90 G N 0.551 109.391 108.800 0.067 0.000 2.679 90 G HA2 0.337 4.297 3.960 -0.000 0.000 0.212 90 G HA3 0.337 4.297 3.960 -0.000 0.000 0.212 90 G C 0.910 175.852 174.900 0.069 0.000 1.137 90 G CA 0.674 45.808 45.100 0.057 0.000 0.787 90 G HN 0.753 nan 8.290 nan 0.000 0.534 91 G N -0.610 108.256 108.800 0.110 0.000 2.771 91 G HA2 0.328 4.288 3.960 -0.000 0.000 0.242 91 G HA3 0.328 4.288 3.960 -0.000 0.000 0.242 91 G C -0.107 174.830 174.900 0.061 0.000 1.233 91 G CA 0.457 45.616 45.100 0.100 0.000 0.858 91 G HN 0.216 nan 8.290 nan 0.000 0.591 92 T N 0.275 114.726 114.554 -0.173 0.000 2.758 92 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 92 T C -0.557 173.840 174.700 -0.505 0.000 0.981 92 T CA -0.635 61.353 62.100 -0.187 0.000 0.965 92 T CB 0.128 68.908 68.868 -0.147 0.000 0.927 92 T HN 0.564 nan 8.240 nan 0.000 0.448 93 H N 2.166 121.240 119.070 0.007 0.000 2.977 93 H HA 0.528 5.084 4.556 -0.000 0.000 0.350 93 H C -0.742 174.588 175.328 0.003 0.000 1.238 93 H CA -0.715 55.314 56.048 -0.031 0.000 1.124 93 H CB 2.340 32.128 29.762 0.043 0.000 1.866 93 H HN 0.519 nan 8.280 nan 0.000 0.550 94 T N 1.945 116.552 114.554 0.089 0.000 2.916 94 T HA 0.383 4.733 4.350 -0.000 0.000 0.298 94 T C -1.076 173.766 174.700 0.238 0.000 1.031 94 T CA -0.637 61.532 62.100 0.115 0.000 0.993 94 T CB 1.794 70.682 68.868 0.034 0.000 1.045 94 T HN 0.250 nan 8.240 nan 0.000 0.454 95 L N 3.870 125.292 121.223 0.331 0.000 2.409 95 L HA 0.665 5.005 4.340 -0.000 0.000 0.272 95 L C -0.793 176.382 176.870 0.508 0.000 0.980 95 L CA -0.300 54.852 54.840 0.519 0.000 0.826 95 L CB 1.794 44.226 42.059 0.622 0.000 1.268 95 L HN 0.824 nan 8.230 nan 0.000 0.407 96 Q N 4.588 124.710 119.800 0.536 0.000 2.451 96 Q HA 0.689 5.029 4.340 -0.000 0.000 0.281 96 Q C -1.505 174.811 176.000 0.527 0.000 1.099 96 Q CA -0.989 55.094 55.803 0.467 0.000 0.806 96 Q CB 2.347 31.241 28.738 0.260 0.000 1.419 96 Q HN 0.703 nan 8.270 nan 0.000 0.427 97 R N 2.526 123.278 120.500 0.420 0.000 2.686 97 R HA 0.601 4.941 4.340 -0.000 0.000 0.286 97 R C -1.573 174.694 176.300 -0.055 0.000 0.969 97 R CA -0.765 55.313 56.100 -0.037 0.000 0.898 97 R CB 2.135 32.434 30.300 -0.001 0.000 1.183 97 R HN 0.853 nan 8.270 nan 0.000 0.456 98 M N 5.458 124.924 119.600 -0.224 0.000 2.213 98 M HA 0.298 4.778 4.480 -0.000 0.000 0.286 98 M C -2.119 174.092 176.300 -0.148 0.000 1.008 98 M CA -0.647 54.460 55.300 -0.323 0.000 0.937 98 M CB 1.735 34.072 32.600 -0.437 0.000 1.600 98 M HN 0.767 nan 8.290 nan 0.000 0.450 99 Y N 2.219 122.442 120.300 -0.128 0.000 2.609 99 Y HA 0.977 5.527 4.550 -0.000 0.000 0.342 99 Y C -0.407 175.602 175.900 0.182 0.000 1.058 99 Y CA -0.375 57.756 58.100 0.051 0.000 1.055 99 Y CB 1.446 39.938 38.460 0.052 0.000 1.292 99 Y HN 0.848 nan 8.280 nan 0.000 0.476 100 G N -0.650 108.461 108.800 0.519 0.000 2.323 100 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 100 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 100 G C -1.963 173.235 174.900 0.497 0.000 1.278 100 G CA -0.465 44.916 45.100 0.467 0.000 0.860 100 G HN 1.586 nan 8.290 nan 0.000 0.504 101 c N -0.346 118.504 118.600 0.417 0.000 3.146 101 c HA 0.700 5.270 4.570 -0.000 0.000 0.405 101 c C -1.470 172.778 174.090 0.263 0.000 1.012 101 c CA -1.457 55.047 56.329 0.292 0.000 1.217 101 c CB 1.188 43.795 42.510 0.161 0.000 1.599 101 c HN 0.752 nan 8.230 nan 0.000 0.567 102 D N 1.408 121.947 120.400 0.231 0.000 2.181 102 D HA 0.671 5.311 4.640 -0.000 0.000 0.248 102 D C -0.098 176.280 176.300 0.129 0.000 1.020 102 D CA -0.079 54.036 54.000 0.191 0.000 0.891 102 D CB 2.288 43.205 40.800 0.195 0.000 1.187 102 D HN 0.851 nan 8.370 nan 0.000 0.443 103 V N -1.784 118.212 119.914 0.137 0.000 2.823 103 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 103 V C 0.453 176.614 176.094 0.112 0.000 1.072 103 V CA -0.849 61.523 62.300 0.119 0.000 0.937 103 V CB 1.532 33.448 31.823 0.155 0.000 1.013 103 V HN 0.519 nan 8.190 nan 0.000 0.430 104 G N 1.272 110.121 108.800 0.082 0.000 2.543 104 G HA2 0.414 4.374 3.960 -0.000 0.000 0.290 104 G HA3 0.414 4.374 3.960 -0.000 0.000 0.290 104 G C 1.068 176.021 174.900 0.089 0.000 1.310 104 G CA 0.076 45.215 45.100 0.065 0.000 1.025 104 G HN 1.624 nan 8.290 nan 0.000 0.502 105 S N -0.637 115.100 115.700 0.063 0.000 2.419 105 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 105 S C 1.458 176.103 174.600 0.075 0.000 1.019 105 S CA 1.900 60.142 58.200 0.071 0.000 0.982 105 S CB -0.297 62.926 63.200 0.038 0.000 0.789 105 S HN 0.664 nan 8.310 nan 0.000 0.490 106 D N 0.364 120.798 120.400 0.056 0.000 2.328 106 D HA 0.260 4.900 4.640 -0.000 0.000 0.226 106 D C 1.431 177.763 176.300 0.054 0.000 1.066 106 D CA 0.502 54.527 54.000 0.041 0.000 0.861 106 D CB -0.839 39.970 40.800 0.015 0.000 0.912 106 D HN 0.553 nan 8.370 nan 0.000 0.521 107 G N 0.097 108.965 108.800 0.114 0.000 2.189 107 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.267 107 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.267 107 G C 0.477 175.402 174.900 0.042 0.000 0.975 107 G CA 0.357 45.566 45.100 0.181 0.000 0.644 107 G HN 0.566 nan 8.290 nan 0.000 0.537 108 R N -0.519 119.987 120.500 0.010 0.000 2.500 108 R HA 0.668 5.008 4.340 -0.000 0.000 0.277 108 R C 0.793 177.095 176.300 0.003 0.000 1.026 108 R CA -0.836 55.251 56.100 -0.022 0.000 1.058 108 R CB 0.458 30.739 30.300 -0.030 0.000 1.078 108 R HN 0.321 nan 8.270 nan 0.000 0.509 109 L N 2.937 124.152 121.223 -0.014 0.000 2.581 109 L HA -0.095 4.245 4.340 -0.000 0.000 0.299 109 L C 0.169 177.038 176.870 -0.002 0.000 1.261 109 L CA 1.136 55.972 54.840 -0.007 0.000 0.866 109 L CB 0.297 42.336 42.059 -0.033 0.000 1.113 109 L HN 0.819 nan 8.230 nan 0.000 0.514 110 L N 2.216 123.442 121.223 0.005 0.000 2.806 110 L HA 0.417 4.757 4.340 -0.000 0.000 0.242 110 L C -0.042 176.808 176.870 -0.033 0.000 1.068 110 L CA -0.306 54.535 54.840 0.002 0.000 0.923 110 L CB 0.281 42.362 42.059 0.036 0.000 1.364 110 L HN 0.813 nan 8.230 nan 0.000 0.511 111 R N -0.474 119.987 120.500 -0.064 0.000 2.633 111 R HA 0.503 4.843 4.340 -0.000 0.000 0.255 111 R C -1.087 175.021 176.300 -0.321 0.000 1.106 111 R CA 0.104 56.079 56.100 -0.207 0.000 0.959 111 R CB 1.328 31.499 30.300 -0.216 0.000 1.259 111 R HN 0.070 nan 8.270 nan 0.000 0.453 112 G N 2.108 110.668 108.800 -0.400 0.000 2.441 112 G HA2 0.624 4.584 3.960 -0.000 0.000 0.334 112 G HA3 0.624 4.584 3.960 -0.000 0.000 0.334 112 G C -1.598 172.981 174.900 -0.535 0.000 1.161 112 G CA -0.297 44.626 45.100 -0.295 0.000 0.935 112 G HN 0.351 nan 8.290 nan 0.000 0.488 113 Y N -0.756 119.603 120.300 0.097 0.000 2.492 113 Y HA 0.623 5.173 4.550 -0.000 0.000 0.346 113 Y C -0.165 175.805 175.900 0.118 0.000 0.997 113 Y CA -0.949 57.207 58.100 0.094 0.000 1.025 113 Y CB 3.143 41.653 38.460 0.083 0.000 1.263 113 Y HN 0.595 nan 8.280 nan 0.000 0.454 114 E N 2.598 122.946 120.200 0.247 0.000 2.683 114 E HA 0.337 4.687 4.350 -0.000 0.000 0.339 114 E C -1.863 174.856 176.600 0.199 0.000 0.921 114 E CA -0.515 55.954 56.400 0.115 0.000 0.786 114 E CB 0.840 30.511 29.700 -0.048 0.000 1.363 114 E HN 0.617 nan 8.360 nan 0.000 0.401 115 Q N 2.435 122.242 119.800 0.012 0.000 2.522 115 Q HA 0.628 4.967 4.340 -0.000 0.000 0.285 115 Q C -1.257 174.651 176.000 -0.152 0.000 0.982 115 Q CA -0.996 54.899 55.803 0.154 0.000 0.805 115 Q CB 1.473 30.340 28.738 0.215 0.000 1.457 115 Q HN 0.277 nan 8.270 nan 0.000 0.394 116 F N 0.119 120.272 119.950 0.338 0.000 2.565 116 F HA 0.849 5.376 4.527 -0.000 0.000 0.313 116 F C -0.526 175.498 175.800 0.374 0.000 1.091 116 F CA -0.816 57.399 58.000 0.357 0.000 0.915 116 F CB 2.669 41.886 39.000 0.361 0.000 1.208 116 F HN 0.786 nan 8.300 nan 0.000 0.453 117 A N 2.291 125.410 122.820 0.500 0.000 2.359 117 A HA 0.660 4.980 4.320 -0.000 0.000 0.303 117 A C -2.297 175.544 177.584 0.430 0.000 1.066 117 A CA -0.592 51.697 52.037 0.419 0.000 0.730 117 A CB 0.857 20.034 19.000 0.294 0.000 1.211 117 A HN 0.671 nan 8.150 nan 0.000 0.439 118 Y N 1.813 122.263 120.300 0.250 0.000 2.352 118 Y HA 0.439 4.989 4.550 -0.000 0.000 0.339 118 Y C 0.068 176.048 175.900 0.133 0.000 0.992 118 Y CA -0.687 57.516 58.100 0.172 0.000 1.100 118 Y CB 1.090 39.630 38.460 0.133 0.000 1.192 118 Y HN 0.904 nan 8.280 nan 0.000 0.458 119 D N 4.219 124.387 120.400 -0.385 0.000 2.811 119 D HA -0.201 4.439 4.640 -0.000 0.000 0.231 119 D C 1.211 177.436 176.300 -0.125 0.000 1.157 119 D CA 2.018 55.808 54.000 -0.350 0.000 0.716 119 D CB -1.169 39.294 40.800 -0.560 0.000 1.077 119 D HN 1.202 nan 8.370 nan 0.000 0.428 120 G N -2.196 106.595 108.800 -0.015 0.000 2.241 120 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.244 120 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.244 120 G C 0.649 175.587 174.900 0.063 0.000 0.998 120 G CA 0.333 45.447 45.100 0.025 0.000 0.621 120 G HN 0.606 nan 8.290 nan 0.000 0.519 121 C N 2.043 121.389 119.300 0.075 0.000 2.370 121 C HA 0.620 5.080 4.460 -0.000 0.000 0.354 121 C C 0.524 175.640 174.990 0.210 0.000 1.218 121 C CA -1.141 57.946 59.018 0.117 0.000 2.154 121 C CB 1.099 28.890 27.740 0.085 0.000 2.391 121 C HN 0.494 nan 8.230 nan 0.000 0.540 122 D N 0.008 120.529 120.400 0.201 0.000 2.449 122 D HA 0.035 4.675 4.640 -0.000 0.000 0.236 122 D C -0.058 176.445 176.300 0.338 0.000 1.149 122 D CA 0.580 54.731 54.000 0.253 0.000 0.878 122 D CB 0.718 41.633 40.800 0.191 0.000 1.198 122 D HN 0.760 nan 8.370 nan 0.000 0.446 123 Y N 1.231 121.679 120.300 0.246 0.000 3.011 123 Y HA 0.372 4.922 4.550 -0.000 0.000 0.231 123 Y C -0.006 176.004 175.900 0.183 0.000 0.983 123 Y CA -0.149 58.096 58.100 0.242 0.000 1.429 123 Y CB 0.907 39.540 38.460 0.289 0.000 1.491 123 Y HN 0.400 nan 8.280 nan 0.000 0.444 124 I N 0.840 121.600 120.570 0.315 0.000 2.787 124 I HA 0.660 4.829 4.170 -0.000 0.000 0.294 124 I C -2.056 174.329 176.117 0.447 0.000 1.365 124 I CA -0.884 60.543 61.300 0.210 0.000 1.029 124 I CB 2.082 40.053 38.000 -0.049 0.000 1.313 124 I HN 0.178 nan 8.210 nan 0.000 0.431 125 A N 6.235 129.344 122.820 0.481 0.000 2.488 125 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 125 A C -1.725 176.166 177.584 0.512 0.000 1.044 125 A CA -0.530 51.812 52.037 0.509 0.000 0.693 125 A CB 1.648 20.844 19.000 0.327 0.000 1.272 125 A HN 0.673 nan 8.150 nan 0.000 0.402 126 L N 2.178 123.622 121.223 0.368 0.000 2.462 126 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 126 L C 0.400 177.214 176.870 -0.093 0.000 1.166 126 L CA 0.540 55.257 54.840 -0.205 0.000 0.880 126 L CB -0.398 41.454 42.059 -0.344 0.000 1.142 126 L HN 0.785 nan 8.230 nan 0.000 0.473 127 N N 2.977 121.584 118.700 -0.154 0.000 2.354 127 N HA -0.008 4.732 4.740 -0.000 0.000 0.246 127 N C 0.741 176.181 175.510 -0.115 0.000 1.285 127 N CA 0.109 53.115 53.050 -0.073 0.000 0.925 127 N CB 0.405 38.860 38.487 -0.053 0.000 1.174 127 N HN 0.774 nan 8.380 nan 0.000 0.478 128 E N 0.543 120.693 120.200 -0.082 0.000 2.219 128 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 128 E C 0.679 177.212 176.600 -0.112 0.000 0.998 128 E CA 1.642 57.975 56.400 -0.110 0.000 0.818 128 E CB 0.015 29.674 29.700 -0.067 0.000 0.741 128 E HN 0.643 nan 8.360 nan 0.000 0.477 129 D N 0.352 120.695 120.400 -0.095 0.000 2.348 129 D HA -0.180 4.460 4.640 -0.000 0.000 0.216 129 D C 1.083 177.318 176.300 -0.108 0.000 0.970 129 D CA 0.531 54.479 54.000 -0.086 0.000 0.889 129 D CB -0.374 40.387 40.800 -0.065 0.000 0.912 129 D HN 0.419 nan 8.370 nan 0.000 0.524 130 L N -1.472 119.658 121.223 -0.156 0.000 3.865 130 L HA -0.298 4.041 4.340 -0.000 0.000 0.408 130 L C 1.031 177.801 176.870 -0.167 0.000 1.209 130 L CA 0.485 55.222 54.840 -0.172 0.000 0.940 130 L CB -1.585 40.411 42.059 -0.104 0.000 1.971 130 L HN 0.199 nan 8.230 nan 0.000 0.899 131 R N -1.432 118.952 120.500 -0.193 0.000 2.650 131 R HA 0.147 4.487 4.340 -0.000 0.000 0.212 131 R C 0.863 177.065 176.300 -0.163 0.000 0.904 131 R CA 0.918 56.940 56.100 -0.129 0.000 1.021 131 R CB 0.823 31.089 30.300 -0.057 0.000 1.519 131 R HN 0.494 nan 8.270 nan 0.000 0.639 132 T N -2.163 112.259 114.554 -0.219 0.000 2.927 132 T HA 0.593 4.943 4.350 -0.000 0.000 0.286 132 T C -0.976 173.550 174.700 -0.290 0.000 1.040 132 T CA -0.701 61.317 62.100 -0.136 0.000 1.010 132 T CB 1.694 70.559 68.868 -0.004 0.000 1.177 132 T HN 0.093 nan 8.240 nan 0.000 0.546 133 W N -0.393 120.984 121.300 0.128 0.000 2.864 133 W HA 0.589 5.249 4.660 -0.000 0.000 0.343 133 W C -0.659 175.914 176.519 0.090 0.000 1.109 133 W CA -0.777 56.652 57.345 0.141 0.000 1.192 133 W CB 2.125 31.690 29.460 0.176 0.000 1.426 133 W HN 0.628 nan 8.180 nan 0.000 0.529 134 T N 2.296 117.060 114.554 0.351 0.000 2.770 134 T HA 0.629 4.979 4.350 -0.000 0.000 0.283 134 T C -0.477 174.318 174.700 0.159 0.000 0.988 134 T CA -0.467 61.755 62.100 0.205 0.000 0.957 134 T CB 0.884 69.850 68.868 0.164 0.000 0.930 134 T HN 0.481 nan 8.240 nan 0.000 0.443 135 A N 2.575 125.438 122.820 0.073 0.000 2.256 135 A HA 0.770 5.090 4.320 -0.000 0.000 0.317 135 A C 1.266 178.829 177.584 -0.035 0.000 1.318 135 A CA -0.471 51.540 52.037 -0.043 0.000 0.894 135 A CB 0.273 19.210 19.000 -0.105 0.000 1.165 135 A HN 0.980 nan 8.150 nan 0.000 0.525 136 A N 3.145 125.944 122.820 -0.035 0.000 1.862 136 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 136 A C 1.052 178.648 177.584 0.021 0.000 1.228 136 A CA 2.311 54.363 52.037 0.025 0.000 0.665 136 A CB -0.827 18.220 19.000 0.077 0.000 0.845 136 A HN 0.892 nan 8.150 nan 0.000 0.459 137 D N -3.472 116.941 120.400 0.022 0.000 2.570 137 D HA 0.414 5.054 4.640 -0.000 0.000 0.266 137 D C 1.059 177.353 176.300 -0.010 0.000 1.182 137 D CA -0.563 53.469 54.000 0.054 0.000 1.088 137 D CB -0.052 40.849 40.800 0.169 0.000 1.186 137 D HN 0.052 nan 8.370 nan 0.000 0.618 138 M N -0.372 119.236 119.600 0.013 0.000 2.200 138 M HA 0.094 4.574 4.480 -0.000 0.000 0.265 138 M C 2.044 178.265 176.300 -0.132 0.000 1.066 138 M CA 1.242 56.510 55.300 -0.053 0.000 1.127 138 M CB -1.374 31.206 32.600 -0.033 0.000 1.379 138 M HN 0.640 nan 8.290 nan 0.000 0.420 139 A N 0.365 123.110 122.820 -0.126 0.000 1.883 139 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 139 A C 2.353 179.811 177.584 -0.210 0.000 1.186 139 A CA 2.282 54.164 52.037 -0.258 0.000 0.624 139 A CB -1.043 17.635 19.000 -0.536 0.000 0.822 139 A HN 0.476 nan 8.150 nan 0.000 0.444 140 A N -1.419 121.183 122.820 -0.365 0.000 2.076 140 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 140 A C 2.045 179.374 177.584 -0.427 0.000 1.160 140 A CA 2.027 53.580 52.037 -0.806 0.000 0.653 140 A CB -0.462 17.893 19.000 -1.074 0.000 0.801 140 A HN 0.550 nan 8.150 nan 0.000 0.455 141 Q N -0.034 119.604 119.800 -0.269 0.000 2.124 141 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 141 Q C 1.762 177.644 176.000 -0.196 0.000 0.977 141 Q CA 1.660 57.350 55.803 -0.188 0.000 0.850 141 Q CB -0.420 28.237 28.738 -0.135 0.000 0.901 141 Q HN 0.760 nan 8.270 nan 0.000 0.429 142 I N -0.732 119.696 120.570 -0.237 0.000 2.142 142 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 142 I C 2.001 178.009 176.117 -0.181 0.000 1.078 142 I CA 1.559 62.716 61.300 -0.238 0.000 1.343 142 I CB -0.590 37.148 38.000 -0.437 0.000 1.046 142 I HN 0.212 nan 8.210 nan 0.000 0.405 143 T N 0.533 114.969 114.554 -0.197 0.000 2.652 143 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 143 T C 2.006 176.386 174.700 -0.533 0.000 1.039 143 T CA 1.600 63.454 62.100 -0.409 0.000 1.153 143 T CB -0.414 68.113 68.868 -0.569 0.000 0.863 143 T HN 0.309 nan 8.240 nan 0.000 0.428 144 R N 0.992 121.220 120.500 -0.453 0.000 2.113 144 R HA -0.203 4.137 4.340 -0.000 0.000 0.244 144 R C 2.543 178.776 176.300 -0.111 0.000 1.142 144 R CA 1.895 57.812 56.100 -0.306 0.000 0.953 144 R CB -0.269 29.944 30.300 -0.145 0.000 0.860 144 R HN 0.304 nan 8.270 nan 0.000 0.438 145 R N 0.777 121.225 120.500 -0.086 0.000 2.082 145 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 145 R C 2.437 178.757 176.300 0.034 0.000 1.136 145 R CA 2.542 58.633 56.100 -0.016 0.000 0.935 145 R CB -0.199 30.074 30.300 -0.044 0.000 0.842 145 R HN 0.387 nan 8.270 nan 0.000 0.430 146 K N -1.217 119.205 120.400 0.037 0.000 2.148 146 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 146 K C 1.696 178.432 176.600 0.226 0.000 1.050 146 K CA 1.289 57.644 56.287 0.114 0.000 0.942 146 K CB -0.281 32.293 32.500 0.124 0.000 0.724 146 K HN 0.238 nan 8.250 nan 0.000 0.446 147 W N 2.477 123.699 121.300 -0.129 0.000 2.467 147 W HA 0.051 4.711 4.660 -0.000 0.000 0.275 147 W C 1.771 178.292 176.519 0.004 0.000 1.239 147 W CA 0.488 57.738 57.345 -0.159 0.000 1.266 147 W CB -0.204 28.962 29.460 -0.490 0.000 1.112 147 W HN 0.243 nan 8.180 nan 0.000 0.576 148 E N -0.580 119.771 120.200 0.251 0.000 2.112 148 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 148 E C 1.951 178.653 176.600 0.169 0.000 0.979 148 E CA 0.999 57.556 56.400 0.263 0.000 0.814 148 E CB -0.089 29.739 29.700 0.214 0.000 0.762 148 E HN 0.099 nan 8.360 nan 0.000 0.460 149 Q N 0.373 120.245 119.800 0.120 0.000 2.046 149 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 149 Q C 1.770 177.802 176.000 0.053 0.000 0.975 149 Q CA 1.660 57.507 55.803 0.074 0.000 0.836 149 Q CB -0.099 28.670 28.738 0.053 0.000 0.896 149 Q HN 0.238 nan 8.270 nan 0.000 0.428 150 A N -0.949 121.897 122.820 0.043 0.000 2.238 150 A HA 0.343 4.663 4.320 -0.000 0.000 0.208 150 A C 1.254 178.823 177.584 -0.025 0.000 1.177 150 A CA 0.702 52.726 52.037 -0.022 0.000 0.804 150 A CB -0.649 18.297 19.000 -0.090 0.000 0.823 150 A HN 0.479 nan 8.150 nan 0.000 0.482 151 G N -1.316 107.519 108.800 0.058 0.000 2.272 151 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.280 151 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.280 151 G C 0.986 175.940 174.900 0.090 0.000 1.067 151 G CA 0.755 45.912 45.100 0.096 0.000 0.902 151 G HN 1.347 nan 8.290 nan 0.000 0.500 152 A N -0.252 122.625 122.820 0.094 0.000 1.940 152 A HA 0.251 4.570 4.320 -0.000 0.000 0.219 152 A C 2.868 180.670 177.584 0.364 0.000 1.176 152 A CA 2.577 54.601 52.037 -0.021 0.000 0.631 152 A CB -0.749 18.069 19.000 -0.304 0.000 0.814 152 A HN 1.975 nan 8.150 nan 0.000 0.446 153 A N -0.102 123.099 122.820 0.636 0.000 1.892 153 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 153 A C 1.874 179.576 177.584 0.197 0.000 1.188 153 A CA 2.145 54.404 52.037 0.371 0.000 0.631 153 A CB -0.566 18.500 19.000 0.110 0.000 0.822 153 A HN 0.493 nan 8.150 nan 0.000 0.447 154 E N -1.393 118.893 120.200 0.144 0.000 2.110 154 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 154 E C 1.714 178.354 176.600 0.067 0.000 0.988 154 E CA 1.298 57.747 56.400 0.081 0.000 0.804 154 E CB -0.573 29.165 29.700 0.064 0.000 0.745 154 E HN 0.785 nan 8.360 nan 0.000 0.458 155 Y N -0.117 120.120 120.300 -0.104 0.000 2.030 155 Y HA -0.378 4.171 4.550 -0.000 0.000 0.274 155 Y C 1.825 177.626 175.900 -0.165 0.000 1.153 155 Y CA 1.886 59.847 58.100 -0.232 0.000 1.115 155 Y CB -0.300 37.868 38.460 -0.486 0.000 0.969 155 Y HN 0.064 nan 8.280 nan 0.000 0.488 156 Y N 0.026 120.372 120.300 0.077 0.000 2.181 156 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 156 Y C 2.718 178.632 175.900 0.022 0.000 1.146 156 Y CA 1.668 59.782 58.100 0.025 0.000 1.164 156 Y CB -1.025 37.539 38.460 0.174 0.000 0.982 156 Y HN 0.112 nan 8.280 nan 0.000 0.515 157 R N 0.795 121.393 120.500 0.164 0.000 2.113 157 R HA -0.258 4.082 4.340 -0.000 0.000 0.244 157 R C 2.381 178.694 176.300 0.022 0.000 1.142 157 R CA 1.732 57.870 56.100 0.063 0.000 0.953 157 R CB -0.656 29.658 30.300 0.025 0.000 0.860 157 R HN 0.294 nan 8.270 nan 0.000 0.438 158 A N 0.082 122.899 122.820 -0.005 0.000 1.915 158 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 158 A C 2.124 179.705 177.584 -0.006 0.000 1.198 158 A CA 1.860 53.877 52.037 -0.033 0.000 0.647 158 A CB -1.142 17.805 19.000 -0.089 0.000 0.825 158 A HN 0.712 nan 8.150 nan 0.000 0.456 159 Y N -0.028 120.206 120.300 -0.110 0.000 2.130 159 Y HA -0.099 4.451 4.550 -0.000 0.000 0.287 159 Y C 1.975 177.875 175.900 -0.001 0.000 1.124 159 Y CA 1.428 59.482 58.100 -0.076 0.000 1.118 159 Y CB -0.472 37.909 38.460 -0.132 0.000 0.994 159 Y HN 0.159 nan 8.280 nan 0.000 0.497 160 L N 1.184 122.315 121.223 -0.152 0.000 2.051 160 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 160 L C 2.319 179.082 176.870 -0.179 0.000 1.076 160 L CA 1.994 56.717 54.840 -0.196 0.000 0.758 160 L CB -1.529 40.532 42.059 0.002 0.000 0.890 160 L HN 0.415 nan 8.230 nan 0.000 0.433 161 E N -1.529 118.602 120.200 -0.115 0.000 2.150 161 E HA -0.093 4.256 4.350 -0.000 0.000 0.193 161 E C 1.971 178.509 176.600 -0.103 0.000 0.985 161 E CA 0.951 57.296 56.400 -0.090 0.000 0.814 161 E CB -0.050 29.613 29.700 -0.061 0.000 0.752 161 E HN 0.599 nan 8.360 nan 0.000 0.466 162 G N 0.318 109.046 108.800 -0.121 0.000 2.682 162 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.200 162 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.200 162 G C 1.205 176.050 174.900 -0.092 0.000 1.179 162 G CA 0.191 45.232 45.100 -0.098 0.000 0.718 162 G HN 0.141 nan 8.290 nan 0.000 0.685 163 E N 0.070 120.234 120.200 -0.059 0.000 2.070 163 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 163 E C 2.426 179.068 176.600 0.071 0.000 1.004 163 E CA 1.837 58.292 56.400 0.092 0.000 0.805 163 E CB -0.394 29.472 29.700 0.276 0.000 0.744 163 E HN 0.388 nan 8.360 nan 0.000 0.451 164 c N -0.091 118.269 118.600 -0.400 0.000 2.440 164 c HA -0.158 4.411 4.570 -0.000 0.000 0.282 164 c C 2.626 176.737 174.090 0.036 0.000 1.223 164 c CA 1.303 57.484 56.329 -0.246 0.000 1.744 164 c CB -1.173 41.065 42.510 -0.454 0.000 2.061 164 c HN 0.422 nan 8.230 nan 0.000 0.456 165 V N 1.547 121.438 119.914 -0.039 0.000 2.317 165 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 165 V C 2.546 178.640 176.094 -0.001 0.000 1.065 165 V CA 2.727 65.032 62.300 0.009 0.000 1.049 165 V CB -1.101 30.696 31.823 -0.044 0.000 0.651 165 V HN 0.660 nan 8.190 nan 0.000 0.450 166 E N -1.242 118.919 120.200 -0.065 0.000 2.058 166 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 166 E C 2.047 178.517 176.600 -0.217 0.000 0.997 166 E CA 1.865 58.160 56.400 -0.175 0.000 0.801 166 E CB -0.248 29.312 29.700 -0.233 0.000 0.746 166 E HN 0.745 nan 8.360 nan 0.000 0.450 167 W N 0.756 121.979 121.300 -0.129 0.000 2.381 167 W HA -0.097 4.563 4.660 -0.000 0.000 0.301 167 W C 2.186 178.424 176.519 -0.468 0.000 1.205 167 W CA 0.170 57.319 57.345 -0.326 0.000 1.285 167 W CB -0.467 28.877 29.460 -0.193 0.000 1.133 167 W HN 0.117 nan 8.180 nan 0.000 0.521 168 L N 0.004 121.291 121.223 0.108 0.000 2.129 168 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 168 L C 2.057 178.914 176.870 -0.022 0.000 1.087 168 L CA 2.150 57.079 54.840 0.147 0.000 0.757 168 L CB -1.176 40.997 42.059 0.190 0.000 0.896 168 L HN 0.028 nan 8.230 nan 0.000 0.434 169 H N -1.026 117.946 119.070 -0.164 0.000 2.333 169 H HA -0.055 4.501 4.556 -0.000 0.000 0.302 169 H C 2.376 177.555 175.328 -0.249 0.000 1.075 169 H CA 1.753 57.676 56.048 -0.208 0.000 1.348 169 H CB 0.043 29.685 29.762 -0.200 0.000 1.393 169 H HN 0.208 nan 8.280 nan 0.000 0.509 170 R N -0.208 120.150 120.500 -0.237 0.000 2.113 170 R HA -0.212 4.128 4.340 -0.000 0.000 0.244 170 R C 1.641 177.848 176.300 -0.155 0.000 1.142 170 R CA 1.920 57.844 56.100 -0.293 0.000 0.953 170 R CB -0.519 29.471 30.300 -0.515 0.000 0.860 170 R HN 0.339 nan 8.270 nan 0.000 0.438 171 Y N 0.078 120.375 120.300 -0.005 0.000 2.242 171 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 171 Y C 2.044 177.669 175.900 -0.459 0.000 1.137 171 Y CA 0.751 58.788 58.100 -0.106 0.000 1.181 171 Y CB -0.579 37.880 38.460 -0.002 0.000 0.989 171 Y HN 0.042 nan 8.280 nan 0.000 0.527 172 L N -0.176 120.884 121.223 -0.271 0.000 2.201 172 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 172 L C 2.136 178.759 176.870 -0.412 0.000 1.105 172 L CA 1.359 55.941 54.840 -0.430 0.000 0.775 172 L CB -0.412 41.312 42.059 -0.560 0.000 0.913 172 L HN 0.200 nan 8.230 nan 0.000 0.440 173 K N -0.327 119.880 120.400 -0.322 0.000 2.116 173 K HA -0.054 4.265 4.320 -0.000 0.000 0.203 173 K C 1.679 178.136 176.600 -0.238 0.000 1.052 173 K CA 0.736 56.878 56.287 -0.242 0.000 0.952 173 K CB -0.124 32.275 32.500 -0.168 0.000 0.729 173 K HN 0.177 nan 8.250 nan 0.000 0.446 174 N N 0.551 119.099 118.700 -0.253 0.000 2.430 174 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 174 N C 0.536 175.825 175.510 -0.369 0.000 1.032 174 N CA 0.955 53.889 53.050 -0.192 0.000 0.893 174 N CB 0.085 38.582 38.487 0.016 0.000 0.957 174 N HN 0.268 nan 8.380 nan 0.000 0.442 175 G N 0.000 108.411 108.800 -0.649 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 175 G CA 0.000 44.716 45.100 -0.641 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925