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_B 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 0.000 174.843 174.900 -0.095 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 2 P HA 0.363 nan 4.420 nan 0.000 0.274 2 P C -0.915 176.247 177.300 -0.231 0.000 1.237 2 P CA -0.002 63.065 63.100 -0.056 0.000 0.793 2 P CB 1.098 32.792 31.700 -0.010 0.000 0.977 3 H N -0.790 118.297 119.070 0.029 0.000 2.907 3 H HA 0.544 5.100 4.556 -0.000 0.000 0.361 3 H C -0.176 175.189 175.328 0.061 0.000 1.194 3 H CA -0.527 55.536 56.048 0.025 0.000 1.152 3 H CB 2.387 32.144 29.762 -0.009 0.000 1.867 3 H HN 0.571 nan 8.280 nan 0.000 0.561 4 S N 0.757 116.581 115.700 0.207 0.000 2.570 4 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 4 S C -0.895 173.816 174.600 0.185 0.000 1.149 4 S CA -0.954 57.356 58.200 0.185 0.000 0.837 4 S CB 2.774 66.065 63.200 0.150 0.000 1.124 4 S HN 0.615 nan 8.310 nan 0.000 0.465 5 M N 1.483 121.215 119.600 0.220 0.000 2.457 5 M HA 0.807 5.287 4.480 -0.000 0.000 0.300 5 M C -1.590 174.860 176.300 0.250 0.000 1.141 5 M CA -0.377 55.071 55.300 0.246 0.000 0.901 5 M CB 1.981 34.791 32.600 0.350 0.000 1.687 5 M HN 0.875 nan 8.290 nan 0.000 0.449 6 R N 2.346 122.964 120.500 0.197 0.000 2.566 6 R HA 0.547 4.887 4.340 -0.000 0.000 0.271 6 R C -2.509 173.775 176.300 -0.028 0.000 1.071 6 R CA -0.412 55.751 56.100 0.106 0.000 0.915 6 R CB 1.462 31.827 30.300 0.108 0.000 1.228 6 R HN 0.688 nan 8.270 nan 0.000 0.449 7 Y N 2.701 122.808 120.300 -0.323 0.000 2.409 7 Y HA 0.489 5.039 4.550 -0.000 0.000 0.343 7 Y C -0.861 174.764 175.900 -0.458 0.000 0.973 7 Y CA -0.458 57.421 58.100 -0.369 0.000 1.064 7 Y CB 2.005 40.029 38.460 -0.728 0.000 1.207 7 Y HN 0.473 nan 8.280 nan 0.000 0.452 8 Y N 1.697 122.014 120.300 0.027 0.000 2.338 8 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 8 Y C -0.437 175.470 175.900 0.011 0.000 0.965 8 Y CA -0.984 57.134 58.100 0.031 0.000 1.208 8 Y CB 1.337 39.840 38.460 0.071 0.000 1.132 8 Y HN 0.488 nan 8.280 nan 0.000 0.469 9 E N 2.394 122.697 120.200 0.171 0.000 2.166 9 E HA 0.511 4.861 4.350 -0.000 0.000 0.275 9 E C -0.752 175.813 176.600 -0.058 0.000 0.941 9 E CA -0.825 55.613 56.400 0.063 0.000 0.784 9 E CB 1.698 31.657 29.700 0.432 0.000 1.115 9 E HN 0.543 nan 8.360 nan 0.000 0.399 10 T N -0.968 113.396 114.554 -0.316 0.000 2.928 10 T HA 0.677 5.027 4.350 -0.000 0.000 0.296 10 T C -0.669 173.805 174.700 -0.376 0.000 1.000 10 T CA -0.968 60.971 62.100 -0.269 0.000 0.989 10 T CB 1.586 70.396 68.868 -0.095 0.000 1.005 10 T HN 0.423 nan 8.240 nan 0.000 0.442 11 A N 2.677 125.281 122.820 -0.360 0.000 2.303 11 A HA 0.768 5.088 4.320 -0.000 0.000 0.320 11 A C 0.006 177.599 177.584 0.015 0.000 1.192 11 A CA -0.808 51.141 52.037 -0.148 0.000 0.821 11 A CB 1.057 19.983 19.000 -0.123 0.000 1.188 11 A HN 0.856 nan 8.150 nan 0.000 0.492 12 T N 2.281 116.856 114.554 0.035 0.000 2.864 12 T HA 0.500 4.850 4.350 -0.000 0.000 0.299 12 T C 0.010 174.748 174.700 0.064 0.000 1.011 12 T CA -0.328 61.801 62.100 0.049 0.000 0.975 12 T CB 0.949 69.823 68.868 0.010 0.000 0.962 12 T HN 0.907 nan 8.240 nan 0.000 0.448 13 S N 4.272 120.027 115.700 0.091 0.000 2.541 13 S HA 0.754 5.224 4.470 -0.000 0.000 0.283 13 S C -0.268 174.364 174.600 0.052 0.000 1.196 13 S CA -1.025 57.226 58.200 0.085 0.000 1.062 13 S CB 1.401 64.674 63.200 0.122 0.000 1.009 13 S HN 0.616 nan 8.310 nan 0.000 0.502 14 R N 0.683 121.203 120.500 0.034 0.000 2.750 14 R HA 0.440 4.780 4.340 -0.000 0.000 0.281 14 R C -1.021 175.286 176.300 0.011 0.000 0.972 14 R CA -1.182 54.922 56.100 0.008 0.000 0.912 14 R CB 1.137 31.435 30.300 -0.003 0.000 1.187 14 R HN 0.634 nan 8.270 nan 0.000 0.464 15 R N 0.973 121.471 120.500 -0.004 0.000 3.209 15 R HA -0.062 4.278 4.340 -0.000 0.000 0.307 15 R C 1.014 177.319 176.300 0.008 0.000 0.723 15 R CA 1.004 57.105 56.100 0.002 0.000 1.087 15 R CB -1.278 29.015 30.300 -0.011 0.000 0.904 15 R HN 1.017 nan 8.270 nan 0.000 0.383 16 G N 2.498 111.308 108.800 0.017 0.000 2.280 16 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.282 16 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.282 16 G C 0.280 175.188 174.900 0.013 0.000 1.000 16 G CA 0.619 45.728 45.100 0.015 0.000 0.751 16 G HN 0.601 nan 8.290 nan 0.000 0.515 17 L N 0.532 121.763 121.223 0.014 0.000 2.968 17 L HA 0.427 4.767 4.340 -0.000 0.000 0.235 17 L C 1.775 178.656 176.870 0.018 0.000 1.323 17 L CA 0.080 54.927 54.840 0.012 0.000 1.159 17 L CB -0.901 41.162 42.059 0.008 0.000 1.523 17 L HN 0.683 nan 8.230 nan 0.000 0.468 18 G N 0.474 109.286 108.800 0.020 0.000 2.575 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 18 G C -0.060 174.860 174.900 0.033 0.000 1.264 18 G CA -0.613 44.502 45.100 0.024 0.000 0.935 18 G HN 0.336 nan 8.290 nan 0.000 0.568 19 E N 2.319 122.542 120.200 0.037 0.000 2.398 19 E HA 0.318 4.668 4.350 -0.000 0.000 0.263 19 E C -1.315 175.322 176.600 0.061 0.000 1.046 19 E CA -0.770 55.660 56.400 0.049 0.000 0.908 19 E CB 0.169 29.900 29.700 0.050 0.000 0.963 19 E HN 0.517 nan 8.360 nan 0.000 0.431 20 P HA 0.007 nan 4.420 nan 0.000 0.269 20 P C -0.187 177.174 177.300 0.102 0.000 1.217 20 P CA -0.025 63.129 63.100 0.091 0.000 0.783 20 P CB 0.727 32.497 31.700 0.118 0.000 0.898 21 R N 1.744 122.294 120.500 0.083 0.000 2.297 21 R HA 0.285 4.625 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 -0.589 55.561 56.100 0.083 0.000 0.929 21 R CB 0.274 30.591 30.300 0.029 0.000 1.046 21 R HN 0.563 nan 8.270 nan 0.000 0.461 22 Y N 3.324 123.645 120.300 0.034 0.000 2.364 22 Y HA 0.367 4.917 4.550 -0.000 0.000 0.340 22 Y C -1.066 174.888 175.900 0.089 0.000 0.975 22 Y CA -0.267 57.849 58.100 0.028 0.000 1.089 22 Y CB 1.793 40.310 38.460 0.094 0.000 1.192 22 Y HN 0.731 nan 8.280 nan 0.000 0.454 23 T N 1.536 115.659 114.554 -0.718 0.000 2.909 23 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 23 T C -1.030 173.245 174.700 -0.708 0.000 1.073 23 T CA -1.026 60.771 62.100 -0.505 0.000 0.999 23 T CB 1.602 70.323 68.868 -0.246 0.000 1.098 23 T HN 0.551 nan 8.240 nan 0.000 0.477 24 S N 0.885 116.364 115.700 -0.370 0.000 2.677 24 S HA 0.665 5.135 4.470 -0.000 0.000 0.283 24 S C -1.327 173.257 174.600 -0.027 0.000 1.159 24 S CA -0.617 57.479 58.200 -0.173 0.000 1.001 24 S CB 1.310 64.467 63.200 -0.072 0.000 1.032 24 S HN 1.150 nan 8.310 nan 0.000 0.487 25 V N 4.420 124.328 119.914 -0.010 0.000 2.735 25 V HA 0.965 5.085 4.120 -0.000 0.000 0.310 25 V C 0.147 176.056 176.094 -0.308 0.000 1.061 25 V CA 0.065 62.261 62.300 -0.172 0.000 0.913 25 V CB 1.662 33.313 31.823 -0.285 0.000 1.005 25 V HN 1.031 nan 8.190 nan 0.000 0.428 26 G N 4.543 112.980 108.800 -0.605 0.000 2.448 26 G HA2 0.693 4.653 3.960 -0.000 0.000 0.324 26 G HA3 0.693 4.653 3.960 -0.000 0.000 0.324 26 G C -2.019 172.562 174.900 -0.533 0.000 1.203 26 G CA -0.469 44.103 45.100 -0.880 0.000 0.954 26 G HN 0.663 nan 8.290 nan 0.000 0.480 27 Y N 0.263 120.647 120.300 0.142 0.000 2.391 27 Y HA 0.501 5.051 4.550 -0.000 0.000 0.341 27 Y C -0.110 175.883 175.900 0.155 0.000 0.965 27 Y CA -0.878 57.379 58.100 0.262 0.000 1.067 27 Y CB 2.740 41.282 38.460 0.137 0.000 1.199 27 Y HN 0.346 nan 8.280 nan 0.000 0.450 28 V N 4.188 124.194 119.914 0.153 0.000 2.417 28 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 28 V C -0.108 176.058 176.094 0.121 0.000 1.024 28 V CA -0.590 61.688 62.300 -0.037 0.000 0.861 28 V CB 1.107 32.758 31.823 -0.287 0.000 0.985 28 V HN 0.973 nan 8.190 nan 0.000 0.436 29 D N 3.031 123.509 120.400 0.129 0.000 3.845 29 D HA -0.222 4.418 4.640 -0.000 0.000 0.144 29 D C 0.428 176.793 176.300 0.108 0.000 0.889 29 D CA 1.768 55.837 54.000 0.116 0.000 1.096 29 D CB -0.330 40.542 40.800 0.120 0.000 0.515 29 D HN 0.739 nan 8.370 nan 0.000 0.525 30 D N 1.243 121.700 120.400 0.095 0.000 2.788 30 D HA 0.216 4.856 4.640 -0.000 0.000 0.289 30 D C -0.652 175.732 176.300 0.140 0.000 1.340 30 D CA -0.035 54.002 54.000 0.061 0.000 0.831 30 D CB 0.351 41.144 40.800 -0.012 0.000 1.103 30 D HN 0.058 nan 8.370 nan 0.000 0.476 31 K N 0.930 121.482 120.400 0.254 0.000 2.345 31 K HA 0.254 4.574 4.320 -0.000 0.000 0.255 31 K C -0.076 176.775 176.600 0.418 0.000 0.934 31 K CA -0.677 55.786 56.287 0.294 0.000 0.801 31 K CB 2.281 34.926 32.500 0.242 0.000 1.137 31 K HN -0.092 nan 8.250 nan 0.000 0.424 32 E N 2.848 123.260 120.200 0.354 0.000 2.344 32 E HA 0.059 4.409 4.350 -0.000 0.000 0.270 32 E C -0.478 176.177 176.600 0.091 0.000 1.021 32 E CA -0.124 56.314 56.400 0.064 0.000 0.887 32 E CB 0.323 29.972 29.700 -0.085 0.000 0.997 32 E HN 0.637 nan 8.360 nan 0.000 0.429 33 F N 3.235 123.050 119.950 -0.225 0.000 2.831 33 F HA 0.401 4.928 4.527 0.000 0.000 0.334 33 F C -0.652 175.024 175.800 -0.208 0.000 1.071 33 F CA -0.498 57.326 58.000 -0.293 0.000 1.172 33 F CB 0.408 39.184 39.000 -0.373 0.000 1.054 33 F HN 0.225 nan 8.300 nan 0.000 0.572 34 V N 1.343 120.765 119.914 -0.819 0.000 3.087 34 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 34 V C -1.499 174.470 176.094 -0.208 0.000 1.187 34 V CA -0.648 61.377 62.300 -0.459 0.000 0.999 34 V CB 2.469 33.896 31.823 -0.661 0.000 1.049 34 V HN 0.427 nan 8.190 nan 0.000 0.431 35 R N 3.784 124.327 120.500 0.072 0.000 2.663 35 R HA 0.534 4.874 4.340 -0.000 0.000 0.267 35 R C -2.666 173.631 176.300 -0.005 0.000 1.038 35 R CA -0.444 55.663 56.100 0.011 0.000 0.886 35 R CB 2.129 32.365 30.300 -0.106 0.000 1.249 35 R HN 0.683 nan 8.270 nan 0.000 0.463 36 F N 2.614 122.344 119.950 -0.367 0.000 2.574 36 F HA 0.467 4.994 4.527 -0.000 0.000 0.313 36 F C -1.630 173.992 175.800 -0.297 0.000 1.130 36 F CA -0.649 57.069 58.000 -0.469 0.000 0.936 36 F CB 1.975 40.376 39.000 -0.999 0.000 1.219 36 F HN 0.420 nan 8.300 nan 0.000 0.445 37 D N 2.859 122.829 120.400 -0.717 0.000 2.696 37 D HA 0.174 4.814 4.640 -0.000 0.000 0.251 37 D C 0.390 176.381 176.300 -0.515 0.000 1.188 37 D CA 0.076 53.830 54.000 -0.410 0.000 0.876 37 D CB 2.325 42.959 40.800 -0.278 0.000 1.334 37 D HN 0.608 nan 8.370 nan 0.000 0.540 38 S N 2.168 117.801 115.700 -0.111 0.000 2.481 38 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 38 S C 1.039 175.610 174.600 -0.048 0.000 0.996 38 S CA 0.596 58.805 58.200 0.015 0.000 0.942 38 S CB 0.225 63.597 63.200 0.287 0.000 0.768 38 S HN 0.313 nan 8.310 nan 0.000 0.520 39 D N 2.136 122.492 120.400 -0.074 0.000 2.363 39 D HA 0.363 5.003 4.640 -0.000 0.000 0.220 39 D C 0.844 177.086 176.300 -0.096 0.000 0.994 39 D CA 0.455 54.416 54.000 -0.065 0.000 0.890 39 D CB -0.041 40.723 40.800 -0.059 0.000 0.906 39 D HN 0.621 nan 8.370 nan 0.000 0.530 40 A N 1.089 123.816 122.820 -0.156 0.000 2.425 40 A HA 0.121 4.441 4.320 -0.000 0.000 0.242 40 A C 1.570 179.083 177.584 -0.117 0.000 1.077 40 A CA -0.257 51.684 52.037 -0.160 0.000 0.781 40 A CB 0.432 19.287 19.000 -0.241 0.000 1.020 40 A HN 0.092 nan 8.150 nan 0.000 0.494 41 E N 1.403 121.547 120.200 -0.094 0.000 2.110 41 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 41 E C 0.436 176.997 176.600 -0.065 0.000 0.988 41 E CA 1.808 58.168 56.400 -0.066 0.000 0.804 41 E CB -0.317 29.349 29.700 -0.056 0.000 0.745 41 E HN 0.718 nan 8.360 nan 0.000 0.458 42 N N 1.090 119.737 118.700 -0.088 0.000 2.804 42 N HA 0.235 4.975 4.740 -0.000 0.000 0.251 42 N C -2.714 172.716 175.510 -0.133 0.000 1.250 42 N CA -1.866 51.138 53.050 -0.077 0.000 0.820 42 N CB 1.039 39.491 38.487 -0.059 0.000 1.156 42 N HN -0.205 nan 8.380 nan 0.000 0.512 43 P HA 0.024 nan 4.420 nan 0.000 0.258 43 P C -0.942 176.225 177.300 -0.221 0.000 1.187 43 P CA 0.610 63.497 63.100 -0.355 0.000 0.767 43 P CB 0.370 31.974 31.700 -0.161 0.000 0.770 44 R N 2.309 122.583 120.500 -0.377 0.000 2.664 44 R HA 0.319 4.659 4.340 -0.000 0.000 0.266 44 R C -1.218 175.154 176.300 0.120 0.000 1.046 44 R CA -0.844 55.280 56.100 0.039 0.000 0.885 44 R CB 1.208 31.529 30.300 0.034 0.000 1.254 44 R HN 0.272 nan 8.270 nan 0.000 0.465 45 Y N 1.453 122.000 120.300 0.411 0.000 2.335 45 Y HA 0.208 4.758 4.550 -0.000 0.000 0.331 45 Y C 0.103 176.156 175.900 0.256 0.000 1.094 45 Y CA 0.639 58.992 58.100 0.421 0.000 1.253 45 Y CB 1.024 39.752 38.460 0.446 0.000 1.203 45 Y HN 0.390 nan 8.280 nan 0.000 0.508 46 E N 5.547 125.915 120.200 0.280 0.000 2.367 46 E HA 0.331 4.681 4.350 -0.000 0.000 0.273 46 E C -2.742 173.772 176.600 -0.143 0.000 0.903 46 E CA -2.504 53.795 56.400 -0.169 0.000 0.764 46 E CB 2.183 31.756 29.700 -0.211 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 -0.400 176.805 177.300 -0.158 0.000 1.220 47 P CA 0.016 63.034 63.100 -0.136 0.000 0.768 47 P CB 1.024 32.611 31.700 -0.188 0.000 0.848 48 Q N 1.297 121.006 119.800 -0.150 0.000 2.319 48 Q HA 0.168 4.508 4.340 -0.000 0.000 0.209 48 Q C 0.675 176.574 176.000 -0.169 0.000 0.884 48 Q CA 0.312 56.024 55.803 -0.151 0.000 0.938 48 Q CB 0.460 29.112 28.738 -0.144 0.000 1.098 48 Q HN 0.491 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 0.431 4.551 4.120 -0.000 0.000 0.309 49 V C -2.143 173.749 176.094 -0.337 0.000 1.130 49 V CA -1.863 60.241 62.300 -0.327 0.000 0.964 49 V CB 2.289 33.791 31.823 -0.535 0.000 1.029 49 V HN -0.235 nan 8.190 nan 0.000 0.427 50 P HA -0.161 nan 4.420 nan 0.000 0.215 50 P C 1.618 178.942 177.300 0.040 0.000 1.157 50 P CA 2.370 65.442 63.100 -0.047 0.000 0.874 50 P CB -0.146 31.573 31.700 0.032 0.000 0.790 51 W N -1.171 120.184 121.300 0.093 0.000 2.538 51 W HA -0.000 4.660 4.660 0.000 0.000 0.254 51 W C 1.231 177.838 176.519 0.147 0.000 1.249 51 W CA 0.112 57.518 57.345 0.101 0.000 1.253 51 W CB -1.472 28.036 29.460 0.081 0.000 1.130 51 W HN -0.111 nan 8.180 nan 0.000 0.618 52 M N 1.272 120.900 119.600 0.046 0.000 2.541 52 M HA -0.009 4.471 4.480 -0.000 0.000 0.252 52 M C 1.403 177.923 176.300 0.367 0.000 1.125 52 M CA 0.929 56.351 55.300 0.203 0.000 1.091 52 M CB -0.576 32.043 32.600 0.032 0.000 1.420 52 M HN 0.133 nan 8.290 nan 0.000 0.486 53 E N 0.604 120.943 120.200 0.232 0.000 2.418 53 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 53 E C 1.200 177.956 176.600 0.260 0.000 1.026 53 E CA 0.411 56.941 56.400 0.216 0.000 0.862 53 E CB -0.050 29.701 29.700 0.086 0.000 0.799 53 E HN 0.644 nan 8.360 nan 0.000 0.518 54 Q N 1.046 121.001 119.800 0.259 0.000 2.239 54 Q HA 0.102 4.442 4.340 -0.000 0.000 0.219 54 Q C -0.322 175.793 176.000 0.193 0.000 0.901 54 Q CA 0.174 56.103 55.803 0.211 0.000 0.949 54 Q CB 0.278 29.130 28.738 0.190 0.000 1.038 54 Q HN -0.059 nan 8.270 nan 0.000 0.458 55 E N 1.106 121.452 120.200 0.242 0.000 2.171 55 E HA 0.347 4.697 4.350 -0.000 0.000 0.271 55 E C 0.019 176.770 176.600 0.252 0.000 0.916 55 E CA -0.518 55.929 56.400 0.078 0.000 0.774 55 E CB 1.714 31.163 29.700 -0.419 0.000 1.128 55 E HN 0.430 nan 8.360 nan 0.000 0.403 56 G N 2.873 111.788 108.800 0.192 0.000 2.771 56 G HA2 0.031 3.991 3.960 -0.000 0.000 0.242 56 G HA3 0.031 3.991 3.960 -0.000 0.000 0.242 56 G C -1.634 173.492 174.900 0.376 0.000 1.233 56 G CA -0.708 44.542 45.100 0.250 0.000 0.858 56 G HN 0.309 nan 8.290 nan 0.000 0.591 57 P HA 0.002 nan 4.420 nan 0.000 0.219 57 P C 1.493 178.974 177.300 0.301 0.000 1.150 57 P CA 1.053 64.368 63.100 0.359 0.000 0.814 57 P CB 0.264 32.099 31.700 0.225 0.000 0.787 58 E N -1.595 118.739 120.200 0.223 0.000 2.153 58 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 58 E C 1.854 178.538 176.600 0.140 0.000 0.988 58 E CA 0.890 57.387 56.400 0.163 0.000 0.811 58 E CB -0.616 29.168 29.700 0.139 0.000 0.746 58 E HN 0.334 nan 8.360 nan 0.000 0.466 59 Y N 0.184 120.491 120.300 0.012 0.000 2.089 59 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 59 Y C 1.649 177.411 175.900 -0.231 0.000 1.139 59 Y CA 1.760 59.761 58.100 -0.165 0.000 1.123 59 Y CB -0.554 37.720 38.460 -0.311 0.000 0.980 59 Y HN 0.028 nan 8.280 nan 0.000 0.493 60 W N 0.829 122.224 121.300 0.158 0.000 2.421 60 W HA -0.128 4.532 4.660 0.000 0.000 0.270 60 W C 2.379 178.902 176.519 0.008 0.000 1.233 60 W CA 0.951 58.326 57.345 0.051 0.000 1.226 60 W CB -0.164 29.409 29.460 0.187 0.000 1.121 60 W HN 0.117 nan 8.180 nan 0.000 0.579 61 E N 0.830 121.141 120.200 0.185 0.000 2.015 61 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 61 E C 2.240 178.865 176.600 0.041 0.000 0.991 61 E CA 1.638 58.114 56.400 0.128 0.000 0.802 61 E CB -0.448 29.320 29.700 0.113 0.000 0.759 61 E HN 0.446 nan 8.360 nan 0.000 0.447 62 R N 0.365 120.837 120.500 -0.047 0.000 2.115 62 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 62 R C 2.213 178.418 176.300 -0.159 0.000 1.111 62 R CA 1.026 57.071 56.100 -0.091 0.000 0.976 62 R CB -0.483 29.752 30.300 -0.107 0.000 0.870 62 R HN 0.088 nan 8.270 nan 0.000 0.445 63 I N 2.133 122.520 120.570 -0.305 0.000 2.163 63 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 63 I C 1.968 178.092 176.117 0.012 0.000 1.085 63 I CA 1.671 62.730 61.300 -0.401 0.000 1.347 63 I CB -1.288 36.222 38.000 -0.816 0.000 1.044 63 I HN 0.252 nan 8.210 nan 0.000 0.408 64 T N 0.494 115.161 114.554 0.188 0.000 2.746 64 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 64 T C 1.881 176.674 174.700 0.155 0.000 1.039 64 T CA 1.047 63.352 62.100 0.342 0.000 1.142 64 T CB -0.097 68.975 68.868 0.340 0.000 0.866 64 T HN 0.253 nan 8.240 nan 0.000 0.444 65 Q N 0.567 120.411 119.800 0.074 0.000 2.170 65 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 65 Q C 2.585 178.571 176.000 -0.023 0.000 0.976 65 Q CA 0.837 56.655 55.803 0.026 0.000 0.858 65 Q CB -0.761 27.983 28.738 0.010 0.000 0.907 65 Q HN 0.412 nan 8.270 nan 0.000 0.433 66 V N 0.916 120.803 119.914 -0.045 0.000 2.358 66 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 66 V C 2.367 178.408 176.094 -0.089 0.000 1.047 66 V CA 1.674 63.928 62.300 -0.077 0.000 1.035 66 V CB -1.123 30.631 31.823 -0.114 0.000 0.658 66 V HN 0.308 nan 8.190 nan 0.000 0.452 67 A N 0.099 122.862 122.820 -0.094 0.000 1.908 67 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 67 A C 2.284 179.589 177.584 -0.465 0.000 1.181 67 A CA 1.879 53.694 52.037 -0.369 0.000 0.627 67 A CB -0.398 18.020 19.000 -0.970 0.000 0.818 67 A HN 0.557 nan 8.150 nan 0.000 0.445 68 K N -0.797 119.464 120.400 -0.233 0.000 2.097 68 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 68 K C 2.135 178.664 176.600 -0.118 0.000 1.050 68 K CA 1.100 57.319 56.287 -0.114 0.000 0.938 68 K CB -0.471 32.037 32.500 0.012 0.000 0.718 68 K HN 0.456 nan 8.250 nan 0.000 0.442 69 G N 1.822 110.563 108.800 -0.099 0.000 2.404 69 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 69 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 69 G C 1.494 176.360 174.900 -0.057 0.000 1.174 69 G CA 0.260 45.325 45.100 -0.058 0.000 0.780 69 G HN 0.180 nan 8.290 nan 0.000 0.537 70 Q N 0.264 119.990 119.800 -0.124 0.000 2.135 70 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 70 Q C 2.290 178.226 176.000 -0.106 0.000 0.981 70 Q CA 1.336 57.093 55.803 -0.077 0.000 0.856 70 Q CB -0.373 28.327 28.738 -0.062 0.000 0.902 70 Q HN 0.690 nan 8.270 nan 0.000 0.425 71 E N 0.139 120.057 120.200 -0.470 0.000 2.085 71 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 71 E C 1.968 178.571 176.600 0.004 0.000 0.994 71 E CA 0.918 57.088 56.400 -0.383 0.000 0.801 71 E CB 0.298 29.825 29.700 -0.288 0.000 0.743 71 E HN 0.273 nan 8.360 nan 0.000 0.453 72 Q N -0.580 119.225 119.800 0.008 0.000 2.079 72 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 72 Q C 1.751 177.789 176.000 0.064 0.000 0.974 72 Q CA 1.215 57.041 55.803 0.037 0.000 0.840 72 Q CB -0.682 28.066 28.738 0.017 0.000 0.898 72 Q HN 0.472 nan 8.270 nan 0.000 0.430 73 W N 0.760 122.013 121.300 -0.078 0.000 2.318 73 W HA -0.250 4.410 4.660 -0.000 0.000 0.313 73 W C 1.739 178.175 176.519 -0.138 0.000 1.221 73 W CA 1.592 58.853 57.345 -0.140 0.000 1.266 73 W CB -0.491 28.836 29.460 -0.221 0.000 1.150 73 W HN 0.054 nan 8.180 nan 0.000 0.496 74 F N 0.361 120.448 119.950 0.228 0.000 2.102 74 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 74 F C 2.809 178.555 175.800 -0.089 0.000 1.105 74 F CA 2.179 60.242 58.000 0.105 0.000 1.239 74 F CB -1.169 38.034 39.000 0.338 0.000 0.991 74 F HN -0.216 nan 8.300 nan 0.000 0.474 75 R N 0.626 121.216 120.500 0.150 0.000 2.103 75 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 75 R C 2.045 178.298 176.300 -0.078 0.000 1.142 75 R CA 1.883 58.012 56.100 0.048 0.000 0.960 75 R CB -0.734 29.591 30.300 0.041 0.000 0.858 75 R HN 0.223 nan 8.270 nan 0.000 0.439 76 V N 1.078 120.881 119.914 -0.185 0.000 2.346 76 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 76 V C 1.682 177.528 176.094 -0.413 0.000 1.037 76 V CA 2.006 64.140 62.300 -0.276 0.000 1.029 76 V CB -0.623 31.018 31.823 -0.304 0.000 0.663 76 V HN 0.371 nan 8.190 nan 0.000 0.454 77 N N 0.061 118.354 118.700 -0.679 0.000 2.381 77 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 77 N C 1.684 176.869 175.510 -0.542 0.000 1.025 77 N CA 0.712 53.288 53.050 -0.790 0.000 0.888 77 N CB -0.259 37.392 38.487 -1.393 0.000 0.965 77 N HN 0.360 nan 8.380 nan 0.000 0.438 78 L N 0.320 121.356 121.223 -0.311 0.000 2.083 78 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 78 L C 2.303 179.046 176.870 -0.212 0.000 1.083 78 L CA 1.207 55.959 54.840 -0.148 0.000 0.752 78 L CB -0.114 41.969 42.059 0.040 0.000 0.899 78 L HN 0.226 nan 8.230 nan 0.000 0.433 79 R N -1.102 119.270 120.500 -0.214 0.000 2.062 79 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 79 R C 2.339 178.478 176.300 -0.267 0.000 1.128 79 R CA 1.814 57.801 56.100 -0.188 0.000 0.960 79 R CB -0.678 29.535 30.300 -0.145 0.000 0.855 79 R HN 0.333 nan 8.270 nan 0.000 0.432 80 T N 0.699 115.026 114.554 -0.378 0.000 2.833 80 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 80 T C 1.875 176.177 174.700 -0.663 0.000 1.054 80 T CA 0.954 62.767 62.100 -0.480 0.000 1.135 80 T CB -0.051 68.479 68.868 -0.563 0.000 0.869 80 T HN 0.131 nan 8.240 nan 0.000 0.466 81 L N -0.031 120.780 121.223 -0.686 0.000 2.217 81 L HA 0.110 4.450 4.340 -0.000 0.000 0.211 81 L C 2.669 179.334 176.870 -0.342 0.000 1.107 81 L CA 0.669 55.078 54.840 -0.720 0.000 0.783 81 L CB -0.395 41.026 42.059 -1.063 0.000 0.919 81 L HN 0.325 nan 8.230 nan 0.000 0.442 82 L N -0.524 120.553 121.223 -0.244 0.000 2.042 82 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 82 L C 2.616 179.477 176.870 -0.016 0.000 1.076 82 L CA 1.520 56.307 54.840 -0.090 0.000 0.749 82 L CB -1.041 40.969 42.059 -0.083 0.000 0.893 82 L HN 0.318 nan 8.230 nan 0.000 0.432 83 G N -1.138 107.631 108.800 -0.052 0.000 2.453 83 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.215 83 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.215 83 G C 1.288 176.244 174.900 0.093 0.000 1.201 83 G CA 0.581 45.695 45.100 0.023 0.000 0.784 83 G HN 0.178 nan 8.290 nan 0.000 0.545 84 Y N 0.187 120.365 120.300 -0.203 0.000 2.096 84 Y HA -0.173 4.377 4.550 -0.000 0.000 0.278 84 Y C 2.382 178.098 175.900 -0.306 0.000 1.192 84 Y CA 0.873 58.785 58.100 -0.314 0.000 1.143 84 Y CB -0.877 37.282 38.460 -0.502 0.000 0.963 84 Y HN 0.324 nan 8.280 nan 0.000 0.505 85 Y N -0.445 119.943 120.300 0.146 0.000 2.461 85 Y HA 0.128 4.678 4.550 -0.000 0.000 0.277 85 Y C 0.850 176.799 175.900 0.083 0.000 1.182 85 Y CA -0.234 57.938 58.100 0.120 0.000 1.276 85 Y CB -0.734 37.828 38.460 0.171 0.000 1.087 85 Y HN 0.157 nan 8.280 nan 0.000 0.519 86 N N 1.561 120.360 118.700 0.165 0.000 2.642 86 N HA -0.235 4.505 4.740 -0.000 0.000 0.269 86 N C -0.930 174.652 175.510 0.121 0.000 1.073 86 N CA 0.569 53.685 53.050 0.110 0.000 0.748 86 N CB -0.679 37.861 38.487 0.087 0.000 0.894 86 N HN 0.525 nan 8.380 nan 0.000 0.548 87 Q N -0.113 119.756 119.800 0.114 0.000 2.418 87 Q HA 0.607 4.947 4.340 -0.000 0.000 0.276 87 Q C 0.376 176.433 176.000 0.095 0.000 1.081 87 Q CA -0.891 54.983 55.803 0.119 0.000 0.864 87 Q CB 1.171 29.989 28.738 0.132 0.000 1.384 87 Q HN 0.324 nan 8.270 nan 0.000 0.467 88 S N -0.474 115.299 115.700 0.121 0.000 2.629 88 S HA 0.176 4.646 4.470 -0.000 0.000 0.250 88 S C 0.522 175.177 174.600 0.093 0.000 1.318 88 S CA 0.387 58.646 58.200 0.098 0.000 0.970 88 S CB 0.107 63.367 63.200 0.100 0.000 0.996 88 S HN 0.748 nan 8.310 nan 0.000 0.563 89 A N -0.350 122.519 122.820 0.080 0.000 1.975 89 A HA 0.463 4.783 4.320 -0.000 0.000 0.197 89 A C 1.844 179.477 177.584 0.081 0.000 1.537 89 A CA 0.594 52.672 52.037 0.069 0.000 0.972 89 A CB -0.917 18.107 19.000 0.041 0.000 1.019 89 A HN 0.745 nan 8.150 nan 0.000 0.488 90 G N 0.574 109.414 108.800 0.067 0.000 2.744 90 G HA2 0.349 4.309 3.960 -0.000 0.000 0.211 90 G HA3 0.349 4.309 3.960 -0.000 0.000 0.211 90 G C 0.915 175.853 174.900 0.063 0.000 1.143 90 G CA 0.675 45.808 45.100 0.055 0.000 0.788 90 G HN 0.753 nan 8.290 nan 0.000 0.534 91 G N -0.572 108.289 108.800 0.102 0.000 2.771 91 G HA2 0.323 4.283 3.960 -0.000 0.000 0.242 91 G HA3 0.323 4.283 3.960 -0.000 0.000 0.242 91 G C -0.119 174.798 174.900 0.028 0.000 1.233 91 G CA 0.481 45.627 45.100 0.077 0.000 0.858 91 G HN 0.221 nan 8.290 nan 0.000 0.591 92 T N 0.210 114.639 114.554 -0.207 0.000 2.770 92 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 92 T C -0.578 173.825 174.700 -0.495 0.000 0.988 92 T CA -0.644 61.335 62.100 -0.202 0.000 0.957 92 T CB 0.152 68.931 68.868 -0.149 0.000 0.930 92 T HN 0.566 nan 8.240 nan 0.000 0.443 93 H N 2.136 121.209 119.070 0.005 0.000 2.977 93 H HA 0.550 5.106 4.556 -0.000 0.000 0.350 93 H C -0.725 174.606 175.328 0.005 0.000 1.238 93 H CA -0.699 55.330 56.048 -0.032 0.000 1.124 93 H CB 2.336 32.122 29.762 0.040 0.000 1.866 93 H HN 0.523 nan 8.280 nan 0.000 0.550 94 T N 1.836 116.451 114.554 0.102 0.000 2.912 94 T HA 0.397 4.747 4.350 -0.000 0.000 0.299 94 T C -1.127 173.727 174.700 0.257 0.000 1.052 94 T CA -0.638 61.538 62.100 0.126 0.000 0.996 94 T CB 1.894 70.787 68.868 0.043 0.000 1.070 94 T HN 0.264 nan 8.240 nan 0.000 0.465 95 L N 3.700 125.125 121.223 0.336 0.000 2.438 95 L HA 0.674 5.014 4.340 -0.000 0.000 0.270 95 L C -0.858 176.307 176.870 0.491 0.000 0.972 95 L CA -0.287 54.863 54.840 0.517 0.000 0.831 95 L CB 1.845 44.268 42.059 0.607 0.000 1.273 95 L HN 0.833 nan 8.230 nan 0.000 0.405 96 Q N 4.480 124.596 119.800 0.527 0.000 2.451 96 Q HA 0.694 5.034 4.340 -0.000 0.000 0.281 96 Q C -1.519 174.791 176.000 0.517 0.000 1.099 96 Q CA -1.008 55.068 55.803 0.454 0.000 0.806 96 Q CB 2.353 31.243 28.738 0.253 0.000 1.419 96 Q HN 0.699 nan 8.270 nan 0.000 0.427 97 R N 2.357 123.098 120.500 0.403 0.000 2.686 97 R HA 0.591 4.931 4.340 -0.000 0.000 0.286 97 R C -1.595 174.665 176.300 -0.067 0.000 0.969 97 R CA -0.762 55.310 56.100 -0.047 0.000 0.898 97 R CB 2.155 32.458 30.300 0.005 0.000 1.183 97 R HN 0.850 nan 8.270 nan 0.000 0.456 98 M N 5.491 124.948 119.600 -0.238 0.000 2.213 98 M HA 0.302 4.782 4.480 -0.000 0.000 0.286 98 M C -2.118 174.083 176.300 -0.166 0.000 1.008 98 M CA -0.648 54.448 55.300 -0.340 0.000 0.937 98 M CB 1.719 34.052 32.600 -0.445 0.000 1.600 98 M HN 0.758 nan 8.290 nan 0.000 0.450 99 Y N 2.205 122.427 120.300 -0.130 0.000 2.615 99 Y HA 0.971 5.521 4.550 -0.000 0.000 0.341 99 Y C -0.430 175.580 175.900 0.184 0.000 1.089 99 Y CA -0.401 57.729 58.100 0.049 0.000 1.049 99 Y CB 1.428 39.916 38.460 0.046 0.000 1.296 99 Y HN 0.854 nan 8.280 nan 0.000 0.470 100 G N -0.590 108.530 108.800 0.532 0.000 2.323 100 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 100 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 100 G C -1.956 173.245 174.900 0.501 0.000 1.278 100 G CA -0.451 44.939 45.100 0.483 0.000 0.860 100 G HN 1.557 nan 8.290 nan 0.000 0.504 101 c N -0.387 118.465 118.600 0.420 0.000 3.113 101 c HA 0.724 5.294 4.570 -0.000 0.000 0.376 101 c C -1.500 172.748 174.090 0.263 0.000 1.077 101 c CA -1.437 55.063 56.329 0.285 0.000 1.253 101 c CB 1.301 43.903 42.510 0.153 0.000 1.637 101 c HN 0.760 nan 8.230 nan 0.000 0.535 102 D N 1.250 121.783 120.400 0.221 0.000 2.198 102 D HA 0.689 5.329 4.640 -0.000 0.000 0.247 102 D C -0.200 176.175 176.300 0.126 0.000 1.010 102 D CA -0.090 54.023 54.000 0.188 0.000 0.880 102 D CB 2.308 43.225 40.800 0.194 0.000 1.209 102 D HN 0.830 nan 8.370 nan 0.000 0.451 103 V N -1.842 118.153 119.914 0.135 0.000 2.914 103 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 103 V C 0.432 176.593 176.094 0.112 0.000 1.084 103 V CA -0.861 61.509 62.300 0.117 0.000 0.963 103 V CB 1.545 33.458 31.823 0.151 0.000 1.025 103 V HN 0.521 nan 8.190 nan 0.000 0.432 104 G N 1.106 109.956 108.800 0.082 0.000 2.557 104 G HA2 0.420 4.380 3.960 -0.000 0.000 0.292 104 G HA3 0.420 4.380 3.960 -0.000 0.000 0.292 104 G C 1.061 176.015 174.900 0.091 0.000 1.237 104 G CA 0.072 45.212 45.100 0.067 0.000 0.978 104 G HN 1.647 nan 8.290 nan 0.000 0.498 105 S N -0.704 115.036 115.700 0.067 0.000 2.440 105 S HA -0.199 4.271 4.470 -0.000 0.000 0.240 105 S C 1.433 176.078 174.600 0.076 0.000 1.014 105 S CA 1.918 60.163 58.200 0.075 0.000 0.980 105 S CB -0.293 62.931 63.200 0.041 0.000 0.775 105 S HN 0.659 nan 8.310 nan 0.000 0.499 106 D N 0.147 120.581 120.400 0.056 0.000 2.328 106 D HA 0.276 4.916 4.640 -0.000 0.000 0.226 106 D C 1.448 177.776 176.300 0.047 0.000 1.066 106 D CA 0.495 54.518 54.000 0.039 0.000 0.861 106 D CB -0.773 40.034 40.800 0.012 0.000 0.912 106 D HN 0.544 nan 8.370 nan 0.000 0.521 107 G N 0.121 108.985 108.800 0.108 0.000 2.220 107 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.269 107 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.269 107 G C 0.510 175.431 174.900 0.035 0.000 0.977 107 G CA 0.334 45.535 45.100 0.168 0.000 0.634 107 G HN 0.557 nan 8.290 nan 0.000 0.539 108 R N -0.364 120.138 120.500 0.003 0.000 2.500 108 R HA 0.645 4.985 4.340 -0.000 0.000 0.275 108 R C 0.805 177.106 176.300 0.002 0.000 1.051 108 R CA -0.772 55.313 56.100 -0.024 0.000 1.088 108 R CB 0.414 30.695 30.300 -0.032 0.000 1.063 108 R HN 0.341 nan 8.270 nan 0.000 0.511 109 L N 3.089 124.304 121.223 -0.014 0.000 2.581 109 L HA -0.100 4.240 4.340 -0.000 0.000 0.299 109 L C 0.208 177.076 176.870 -0.004 0.000 1.261 109 L CA 1.126 55.961 54.840 -0.008 0.000 0.866 109 L CB 0.300 42.338 42.059 -0.034 0.000 1.113 109 L HN 0.815 nan 8.230 nan 0.000 0.514 110 L N 2.528 123.752 121.223 0.003 0.000 2.806 110 L HA 0.417 4.757 4.340 -0.000 0.000 0.242 110 L C 0.007 176.855 176.870 -0.036 0.000 1.068 110 L CA -0.303 54.538 54.840 0.001 0.000 0.923 110 L CB 0.268 42.347 42.059 0.034 0.000 1.364 110 L HN 0.822 nan 8.230 nan 0.000 0.511 111 R N -0.535 119.923 120.500 -0.071 0.000 2.633 111 R HA 0.484 4.824 4.340 -0.000 0.000 0.256 111 R C -1.062 175.033 176.300 -0.342 0.000 1.131 111 R CA 0.104 56.074 56.100 -0.217 0.000 0.994 111 R CB 1.185 31.344 30.300 -0.235 0.000 1.261 111 R HN 0.067 nan 8.270 nan 0.000 0.446 112 G N 2.057 110.613 108.800 -0.407 0.000 2.434 112 G HA2 0.622 4.582 3.960 -0.000 0.000 0.330 112 G HA3 0.622 4.582 3.960 -0.000 0.000 0.330 112 G C -1.584 172.983 174.900 -0.555 0.000 1.155 112 G CA -0.283 44.632 45.100 -0.308 0.000 0.917 112 G HN 0.351 nan 8.290 nan 0.000 0.493 113 Y N -0.814 119.545 120.300 0.098 0.000 2.492 113 Y HA 0.602 5.152 4.550 -0.000 0.000 0.346 113 Y C -0.224 175.747 175.900 0.118 0.000 0.997 113 Y CA -0.974 57.183 58.100 0.095 0.000 1.025 113 Y CB 3.117 41.627 38.460 0.083 0.000 1.263 113 Y HN 0.598 nan 8.280 nan 0.000 0.454 114 E N 2.786 123.134 120.200 0.247 0.000 2.531 114 E HA 0.367 4.717 4.350 -0.000 0.000 0.323 114 E C -1.835 174.889 176.600 0.206 0.000 0.908 114 E CA -0.517 55.953 56.400 0.117 0.000 0.792 114 E CB 0.904 30.572 29.700 -0.054 0.000 1.360 114 E HN 0.615 nan 8.360 nan 0.000 0.394 115 Q N 2.439 122.244 119.800 0.008 0.000 2.522 115 Q HA 0.614 4.954 4.340 -0.000 0.000 0.285 115 Q C -1.264 174.620 176.000 -0.195 0.000 0.982 115 Q CA -0.996 54.895 55.803 0.146 0.000 0.805 115 Q CB 1.456 30.321 28.738 0.211 0.000 1.457 115 Q HN 0.284 nan 8.270 nan 0.000 0.394 116 F N 0.154 120.309 119.950 0.341 0.000 2.565 116 F HA 0.841 5.368 4.527 -0.000 0.000 0.313 116 F C -0.513 175.513 175.800 0.377 0.000 1.091 116 F CA -0.806 57.410 58.000 0.361 0.000 0.915 116 F CB 2.654 41.874 39.000 0.367 0.000 1.208 116 F HN 0.784 nan 8.300 nan 0.000 0.453 117 A N 2.407 125.525 122.820 0.497 0.000 2.343 117 A HA 0.660 4.980 4.320 -0.000 0.000 0.308 117 A C -2.282 175.564 177.584 0.437 0.000 1.092 117 A CA -0.597 51.692 52.037 0.420 0.000 0.751 117 A CB 0.831 20.008 19.000 0.294 0.000 1.203 117 A HN 0.671 nan 8.150 nan 0.000 0.452 118 Y N 1.850 122.303 120.300 0.254 0.000 2.335 118 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 118 Y C 0.048 176.027 175.900 0.132 0.000 0.977 118 Y CA -0.705 57.500 58.100 0.175 0.000 1.114 118 Y CB 1.076 39.620 38.460 0.140 0.000 1.182 118 Y HN 0.903 nan 8.280 nan 0.000 0.463 119 D N 4.253 124.440 120.400 -0.355 0.000 2.811 119 D HA -0.199 4.441 4.640 -0.000 0.000 0.231 119 D C 1.211 177.439 176.300 -0.120 0.000 1.157 119 D CA 2.007 55.803 54.000 -0.341 0.000 0.716 119 D CB -1.170 39.293 40.800 -0.562 0.000 1.077 119 D HN 1.202 nan 8.370 nan 0.000 0.428 120 G N -2.195 106.599 108.800 -0.009 0.000 2.241 120 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.244 120 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.244 120 G C 0.654 175.593 174.900 0.066 0.000 0.998 120 G CA 0.345 45.462 45.100 0.028 0.000 0.621 120 G HN 0.610 nan 8.290 nan 0.000 0.519 121 C N 2.014 121.362 119.300 0.080 0.000 2.370 121 C HA 0.624 5.084 4.460 -0.000 0.000 0.354 121 C C 0.479 175.596 174.990 0.213 0.000 1.218 121 C CA -1.143 57.947 59.018 0.120 0.000 2.154 121 C CB 1.127 28.919 27.740 0.087 0.000 2.391 121 C HN 0.492 nan 8.230 nan 0.000 0.540 122 D N 0.068 120.589 120.400 0.203 0.000 2.449 122 D HA 0.036 4.676 4.640 -0.000 0.000 0.236 122 D C -0.043 176.460 176.300 0.339 0.000 1.149 122 D CA 0.560 54.713 54.000 0.255 0.000 0.878 122 D CB 0.685 41.601 40.800 0.193 0.000 1.198 122 D HN 0.752 nan 8.370 nan 0.000 0.446 123 Y N 1.487 121.938 120.300 0.252 0.000 2.886 123 Y HA 0.374 4.924 4.550 -0.000 0.000 0.244 123 Y C 0.062 176.075 175.900 0.189 0.000 1.017 123 Y CA -0.128 58.120 58.100 0.248 0.000 1.389 123 Y CB 0.884 39.521 38.460 0.295 0.000 1.477 123 Y HN 0.399 nan 8.280 nan 0.000 0.466 124 I N 0.844 121.609 120.570 0.325 0.000 2.775 124 I HA 0.659 4.828 4.170 -0.000 0.000 0.295 124 I C -2.018 174.374 176.117 0.459 0.000 1.287 124 I CA -0.898 60.536 61.300 0.222 0.000 1.029 124 I CB 2.067 40.048 38.000 -0.033 0.000 1.282 124 I HN 0.179 nan 8.210 nan 0.000 0.426 125 A N 6.252 129.366 122.820 0.489 0.000 2.520 125 A HA 0.637 4.957 4.320 -0.000 0.000 0.298 125 A C -1.732 176.173 177.584 0.535 0.000 1.051 125 A CA -0.535 51.814 52.037 0.520 0.000 0.690 125 A CB 1.673 20.872 19.000 0.333 0.000 1.281 125 A HN 0.666 nan 8.150 nan 0.000 0.402 126 L N 2.085 123.541 121.223 0.388 0.000 2.410 126 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 126 L C 0.377 177.200 176.870 -0.080 0.000 1.144 126 L CA 0.494 55.221 54.840 -0.188 0.000 0.863 126 L CB -0.338 41.522 42.059 -0.331 0.000 1.140 126 L HN 0.782 nan 8.230 nan 0.000 0.463 127 N N 2.947 121.559 118.700 -0.147 0.000 2.354 127 N HA -0.003 4.737 4.740 -0.000 0.000 0.246 127 N C 0.728 176.173 175.510 -0.108 0.000 1.285 127 N CA 0.089 53.100 53.050 -0.066 0.000 0.925 127 N CB 0.462 38.920 38.487 -0.048 0.000 1.174 127 N HN 0.778 nan 8.380 nan 0.000 0.478 128 E N 0.604 120.759 120.200 -0.075 0.000 2.219 128 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 128 E C 0.650 177.185 176.600 -0.108 0.000 0.998 128 E CA 1.680 58.018 56.400 -0.104 0.000 0.818 128 E CB 0.019 29.682 29.700 -0.063 0.000 0.741 128 E HN 0.638 nan 8.360 nan 0.000 0.477 129 D N 0.371 120.716 120.400 -0.092 0.000 2.348 129 D HA -0.179 4.461 4.640 -0.000 0.000 0.216 129 D C 1.075 177.312 176.300 -0.105 0.000 0.970 129 D CA 0.530 54.480 54.000 -0.083 0.000 0.889 129 D CB -0.391 40.371 40.800 -0.063 0.000 0.912 129 D HN 0.418 nan 8.370 nan 0.000 0.524 130 L N -1.425 119.707 121.223 -0.152 0.000 3.865 130 L HA -0.300 4.040 4.340 -0.000 0.000 0.408 130 L C 1.018 177.790 176.870 -0.164 0.000 1.209 130 L CA 0.468 55.208 54.840 -0.167 0.000 0.940 130 L CB -1.570 40.428 42.059 -0.102 0.000 1.971 130 L HN 0.203 nan 8.230 nan 0.000 0.899 131 R N -1.483 118.901 120.500 -0.193 0.000 2.650 131 R HA 0.145 4.485 4.340 -0.000 0.000 0.212 131 R C 0.824 177.023 176.300 -0.167 0.000 0.904 131 R CA 0.911 56.933 56.100 -0.131 0.000 1.021 131 R CB 0.812 31.076 30.300 -0.059 0.000 1.519 131 R HN 0.486 nan 8.270 nan 0.000 0.639 132 T N -2.093 112.330 114.554 -0.219 0.000 2.940 132 T HA 0.589 4.939 4.350 -0.000 0.000 0.288 132 T C -0.961 173.575 174.700 -0.273 0.000 1.045 132 T CA -0.703 61.315 62.100 -0.136 0.000 1.018 132 T CB 1.708 70.574 68.868 -0.003 0.000 1.151 132 T HN 0.089 nan 8.240 nan 0.000 0.529 133 W N -0.253 121.126 121.300 0.131 0.000 2.864 133 W HA 0.591 5.251 4.660 0.000 0.000 0.343 133 W C -0.543 176.032 176.519 0.094 0.000 1.109 133 W CA -0.771 56.661 57.345 0.145 0.000 1.192 133 W CB 2.091 31.660 29.460 0.182 0.000 1.426 133 W HN 0.616 nan 8.180 nan 0.000 0.529 134 T N 2.303 117.069 114.554 0.353 0.000 2.770 134 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 134 T C -0.482 174.316 174.700 0.163 0.000 0.988 134 T CA -0.469 61.755 62.100 0.208 0.000 0.957 134 T CB 0.887 69.855 68.868 0.166 0.000 0.930 134 T HN 0.478 nan 8.240 nan 0.000 0.443 135 A N 2.587 125.451 122.820 0.075 0.000 2.256 135 A HA 0.767 5.087 4.320 -0.000 0.000 0.317 135 A C 1.262 178.825 177.584 -0.035 0.000 1.318 135 A CA -0.464 51.548 52.037 -0.041 0.000 0.894 135 A CB 0.256 19.193 19.000 -0.105 0.000 1.165 135 A HN 0.983 nan 8.150 nan 0.000 0.525 136 A N 3.146 125.946 122.820 -0.033 0.000 1.885 136 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 136 A C 1.047 178.642 177.584 0.018 0.000 1.255 136 A CA 2.342 54.394 52.037 0.025 0.000 0.692 136 A CB -0.851 18.195 19.000 0.078 0.000 0.842 136 A HN 0.894 nan 8.150 nan 0.000 0.465 137 D N -3.535 116.876 120.400 0.019 0.000 2.589 137 D HA 0.421 5.061 4.640 -0.000 0.000 0.268 137 D C 1.057 177.348 176.300 -0.015 0.000 1.182 137 D CA -0.572 53.458 54.000 0.050 0.000 1.087 137 D CB -0.052 40.847 40.800 0.165 0.000 1.186 137 D HN 0.053 nan 8.370 nan 0.000 0.620 138 M N -0.355 119.250 119.600 0.008 0.000 2.200 138 M HA 0.072 4.552 4.480 -0.000 0.000 0.265 138 M C 2.041 178.257 176.300 -0.139 0.000 1.066 138 M CA 1.298 56.563 55.300 -0.057 0.000 1.127 138 M CB -1.400 31.179 32.600 -0.035 0.000 1.379 138 M HN 0.647 nan 8.290 nan 0.000 0.420 139 A N 0.292 123.029 122.820 -0.137 0.000 1.883 139 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 139 A C 2.362 179.809 177.584 -0.227 0.000 1.186 139 A CA 2.274 54.147 52.037 -0.274 0.000 0.624 139 A CB -1.032 17.642 19.000 -0.542 0.000 0.822 139 A HN 0.478 nan 8.150 nan 0.000 0.444 140 A N -1.400 121.192 122.820 -0.381 0.000 2.024 140 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 140 A C 2.056 179.382 177.584 -0.429 0.000 1.164 140 A CA 2.033 53.584 52.037 -0.811 0.000 0.643 140 A CB -0.467 17.888 19.000 -1.075 0.000 0.806 140 A HN 0.543 nan 8.150 nan 0.000 0.451 141 Q N -0.020 119.615 119.800 -0.275 0.000 2.135 141 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 141 Q C 1.764 177.642 176.000 -0.202 0.000 0.981 141 Q CA 1.688 57.376 55.803 -0.192 0.000 0.856 141 Q CB -0.433 28.221 28.738 -0.139 0.000 0.902 141 Q HN 0.760 nan 8.270 nan 0.000 0.425 142 I N -0.741 119.681 120.570 -0.247 0.000 2.142 142 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 142 I C 2.006 178.007 176.117 -0.192 0.000 1.078 142 I CA 1.586 62.736 61.300 -0.251 0.000 1.343 142 I CB -0.596 37.127 38.000 -0.462 0.000 1.046 142 I HN 0.214 nan 8.210 nan 0.000 0.405 143 T N 0.520 114.949 114.554 -0.208 0.000 2.652 143 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 143 T C 2.007 176.376 174.700 -0.552 0.000 1.039 143 T CA 1.580 63.428 62.100 -0.420 0.000 1.153 143 T CB -0.404 68.120 68.868 -0.574 0.000 0.863 143 T HN 0.312 nan 8.240 nan 0.000 0.428 144 R N 0.995 121.223 120.500 -0.453 0.000 2.113 144 R HA -0.190 4.150 4.340 -0.000 0.000 0.244 144 R C 2.547 178.780 176.300 -0.112 0.000 1.142 144 R CA 1.862 57.780 56.100 -0.304 0.000 0.953 144 R CB -0.272 29.944 30.300 -0.141 0.000 0.860 144 R HN 0.300 nan 8.270 nan 0.000 0.438 145 R N 0.794 121.241 120.500 -0.088 0.000 2.097 145 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 145 R C 2.451 178.769 176.300 0.030 0.000 1.135 145 R CA 2.591 58.679 56.100 -0.019 0.000 0.934 145 R CB -0.211 30.060 30.300 -0.047 0.000 0.846 145 R HN 0.389 nan 8.270 nan 0.000 0.431 146 K N -1.213 119.205 120.400 0.029 0.000 2.148 146 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 146 K C 1.732 178.467 176.600 0.226 0.000 1.050 146 K CA 1.331 57.683 56.287 0.109 0.000 0.942 146 K CB -0.315 32.255 32.500 0.117 0.000 0.724 146 K HN 0.237 nan 8.250 nan 0.000 0.446 147 W N 2.466 123.687 121.300 -0.132 0.000 2.467 147 W HA 0.042 4.702 4.660 -0.000 0.000 0.275 147 W C 1.783 178.307 176.519 0.007 0.000 1.239 147 W CA 0.528 57.776 57.345 -0.161 0.000 1.266 147 W CB -0.221 28.943 29.460 -0.493 0.000 1.112 147 W HN 0.252 nan 8.180 nan 0.000 0.576 148 E N -0.616 119.737 120.200 0.256 0.000 2.112 148 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 148 E C 1.949 178.652 176.600 0.171 0.000 0.979 148 E CA 0.988 57.549 56.400 0.267 0.000 0.814 148 E CB -0.071 29.759 29.700 0.216 0.000 0.762 148 E HN 0.109 nan 8.360 nan 0.000 0.460 149 Q N 0.347 120.220 119.800 0.122 0.000 2.046 149 Q HA -0.025 4.314 4.340 -0.000 0.000 0.200 149 Q C 1.760 177.792 176.000 0.054 0.000 0.975 149 Q CA 1.621 57.469 55.803 0.075 0.000 0.836 149 Q CB -0.083 28.687 28.738 0.053 0.000 0.896 149 Q HN 0.232 nan 8.270 nan 0.000 0.428 150 A N -0.908 121.939 122.820 0.044 0.000 2.238 150 A HA 0.343 4.663 4.320 -0.000 0.000 0.208 150 A C 1.252 178.820 177.584 -0.027 0.000 1.177 150 A CA 0.697 52.721 52.037 -0.022 0.000 0.804 150 A CB -0.677 18.270 19.000 -0.088 0.000 0.823 150 A HN 0.479 nan 8.150 nan 0.000 0.482 151 G N -1.308 107.527 108.800 0.057 0.000 2.246 151 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.273 151 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.273 151 G C 1.004 175.956 174.900 0.085 0.000 1.055 151 G CA 0.778 45.934 45.100 0.094 0.000 0.851 151 G HN 1.355 nan 8.290 nan 0.000 0.500 152 A N -0.217 122.653 122.820 0.085 0.000 1.940 152 A HA 0.221 4.541 4.320 -0.000 0.000 0.219 152 A C 2.878 180.663 177.584 0.336 0.000 1.176 152 A CA 2.645 54.660 52.037 -0.038 0.000 0.631 152 A CB -0.781 18.031 19.000 -0.313 0.000 0.814 152 A HN 1.979 nan 8.150 nan 0.000 0.446 153 A N -0.196 122.996 122.820 0.620 0.000 1.892 153 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 153 A C 1.876 179.568 177.584 0.180 0.000 1.188 153 A CA 2.143 54.391 52.037 0.352 0.000 0.631 153 A CB -0.543 18.512 19.000 0.092 0.000 0.822 153 A HN 0.498 nan 8.150 nan 0.000 0.447 154 E N -1.409 118.871 120.200 0.133 0.000 2.106 154 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 154 E C 1.712 178.348 176.600 0.061 0.000 0.984 154 E CA 1.255 57.700 56.400 0.074 0.000 0.806 154 E CB -0.573 29.162 29.700 0.060 0.000 0.750 154 E HN 0.784 nan 8.360 nan 0.000 0.458 155 Y N -0.116 120.115 120.300 -0.115 0.000 2.030 155 Y HA -0.380 4.170 4.550 -0.000 0.000 0.274 155 Y C 1.818 177.611 175.900 -0.179 0.000 1.153 155 Y CA 1.873 59.829 58.100 -0.241 0.000 1.115 155 Y CB -0.280 37.887 38.460 -0.489 0.000 0.969 155 Y HN 0.060 nan 8.280 nan 0.000 0.488 156 Y N 0.015 120.356 120.300 0.068 0.000 2.145 156 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 156 Y C 2.721 178.632 175.900 0.018 0.000 1.145 156 Y CA 1.668 59.778 58.100 0.016 0.000 1.148 156 Y CB -1.086 37.473 38.460 0.165 0.000 0.981 156 Y HN 0.105 nan 8.280 nan 0.000 0.507 157 R N 0.780 121.379 120.500 0.165 0.000 2.113 157 R HA -0.278 4.062 4.340 -0.000 0.000 0.244 157 R C 2.371 178.685 176.300 0.024 0.000 1.142 157 R CA 1.845 57.983 56.100 0.063 0.000 0.953 157 R CB -0.687 29.628 30.300 0.023 0.000 0.860 157 R HN 0.304 nan 8.270 nan 0.000 0.438 158 A N 0.010 122.827 122.820 -0.005 0.000 1.915 158 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 158 A C 2.135 179.717 177.584 -0.002 0.000 1.198 158 A CA 1.859 53.878 52.037 -0.030 0.000 0.647 158 A CB -1.151 17.799 19.000 -0.084 0.000 0.825 158 A HN 0.720 nan 8.150 nan 0.000 0.456 159 Y N -0.050 120.182 120.300 -0.114 0.000 2.153 159 Y HA -0.102 4.448 4.550 -0.000 0.000 0.289 159 Y C 1.968 177.864 175.900 -0.006 0.000 1.127 159 Y CA 1.433 59.484 58.100 -0.081 0.000 1.131 159 Y CB -0.427 37.948 38.460 -0.141 0.000 0.995 159 Y HN 0.161 nan 8.280 nan 0.000 0.505 160 L N 1.181 122.326 121.223 -0.128 0.000 2.043 160 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 160 L C 2.322 179.088 176.870 -0.173 0.000 1.075 160 L CA 2.006 56.737 54.840 -0.180 0.000 0.752 160 L CB -1.527 40.536 42.059 0.007 0.000 0.891 160 L HN 0.410 nan 8.230 nan 0.000 0.432 161 E N -1.509 118.626 120.200 -0.110 0.000 2.106 161 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 161 E C 1.980 178.520 176.600 -0.100 0.000 0.984 161 E CA 0.980 57.327 56.400 -0.088 0.000 0.806 161 E CB -0.077 29.587 29.700 -0.060 0.000 0.750 161 E HN 0.598 nan 8.360 nan 0.000 0.458 162 G N 0.322 109.052 108.800 -0.117 0.000 2.766 162 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.201 162 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.201 162 G C 1.218 176.065 174.900 -0.089 0.000 1.177 162 G CA 0.205 45.248 45.100 -0.094 0.000 0.773 162 G HN 0.145 nan 8.290 nan 0.000 0.648 163 E N 0.053 120.217 120.200 -0.060 0.000 2.070 163 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 163 E C 2.419 179.054 176.600 0.058 0.000 1.004 163 E CA 1.836 58.288 56.400 0.086 0.000 0.805 163 E CB -0.412 29.446 29.700 0.263 0.000 0.744 163 E HN 0.381 nan 8.360 nan 0.000 0.451 164 c N -0.107 118.242 118.600 -0.418 0.000 2.396 164 c HA -0.165 4.405 4.570 -0.000 0.000 0.281 164 c C 2.631 176.743 174.090 0.036 0.000 1.208 164 c CA 1.336 57.510 56.329 -0.260 0.000 1.754 164 c CB -1.176 41.059 42.510 -0.458 0.000 2.044 164 c HN 0.428 nan 8.230 nan 0.000 0.449 165 V N 1.459 121.352 119.914 -0.034 0.000 2.317 165 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 165 V C 2.543 178.641 176.094 0.007 0.000 1.065 165 V CA 2.693 65.001 62.300 0.014 0.000 1.049 165 V CB -1.058 30.742 31.823 -0.039 0.000 0.651 165 V HN 0.658 nan 8.190 nan 0.000 0.450 166 E N -1.283 118.884 120.200 -0.056 0.000 2.051 166 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 166 E C 2.056 178.523 176.600 -0.220 0.000 0.991 166 E CA 1.808 58.108 56.400 -0.166 0.000 0.799 166 E CB -0.230 29.340 29.700 -0.216 0.000 0.748 166 E HN 0.745 nan 8.360 nan 0.000 0.449 167 W N 0.744 121.963 121.300 -0.136 0.000 2.409 167 W HA -0.086 4.574 4.660 -0.000 0.000 0.299 167 W C 2.173 178.403 176.519 -0.482 0.000 1.203 167 W CA 0.133 57.275 57.345 -0.338 0.000 1.298 167 W CB -0.472 28.857 29.460 -0.217 0.000 1.127 167 W HN 0.112 nan 8.180 nan 0.000 0.528 168 L N 0.025 121.304 121.223 0.094 0.000 2.129 168 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 168 L C 2.036 178.886 176.870 -0.033 0.000 1.087 168 L CA 2.152 57.073 54.840 0.135 0.000 0.757 168 L CB -1.160 41.009 42.059 0.183 0.000 0.896 168 L HN 0.035 nan 8.230 nan 0.000 0.434 169 H N -1.156 117.815 119.070 -0.166 0.000 2.363 169 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 169 H C 2.362 177.543 175.328 -0.246 0.000 1.074 169 H CA 1.641 57.565 56.048 -0.207 0.000 1.354 169 H CB 0.077 29.720 29.762 -0.200 0.000 1.397 169 H HN 0.211 nan 8.280 nan 0.000 0.516 170 R N -0.223 120.133 120.500 -0.240 0.000 2.096 170 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 170 R C 1.586 177.801 176.300 -0.141 0.000 1.139 170 R CA 1.849 57.777 56.100 -0.288 0.000 0.952 170 R CB -0.505 29.488 30.300 -0.513 0.000 0.854 170 R HN 0.326 nan 8.270 nan 0.000 0.436 171 Y N 0.173 120.466 120.300 -0.011 0.000 2.200 171 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 171 Y C 2.065 177.686 175.900 -0.465 0.000 1.137 171 Y CA 0.783 58.816 58.100 -0.111 0.000 1.163 171 Y CB -0.652 37.806 38.460 -0.004 0.000 0.988 171 Y HN 0.041 nan 8.280 nan 0.000 0.518 172 L N -0.165 120.896 121.223 -0.270 0.000 2.201 172 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 172 L C 2.148 178.773 176.870 -0.409 0.000 1.105 172 L CA 1.404 55.987 54.840 -0.428 0.000 0.775 172 L CB -0.422 41.302 42.059 -0.559 0.000 0.913 172 L HN 0.213 nan 8.230 nan 0.000 0.440 173 K N -0.380 119.829 120.400 -0.318 0.000 2.116 173 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 173 K C 1.694 178.153 176.600 -0.235 0.000 1.052 173 K CA 0.718 56.861 56.287 -0.239 0.000 0.952 173 K CB -0.119 32.282 32.500 -0.164 0.000 0.729 173 K HN 0.180 nan 8.250 nan 0.000 0.446 174 N N 0.552 119.101 118.700 -0.251 0.000 2.430 174 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 174 N C 0.567 175.858 175.510 -0.366 0.000 1.032 174 N CA 0.985 53.920 53.050 -0.192 0.000 0.893 174 N CB 0.064 38.556 38.487 0.009 0.000 0.957 174 N HN 0.265 nan 8.380 nan 0.000 0.442 175 G N 0.000 108.409 108.800 -0.652 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 44.715 45.100 -0.641 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925