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 2oi9_1_A 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.736 174.900 -0.273 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 2 P HA 0.310 nan 4.420 nan 0.000 0.282 2 P C -0.818 176.260 177.300 -0.371 0.000 1.274 2 P CA 0.111 63.085 63.100 -0.210 0.000 0.770 2 P CB 0.639 32.274 31.700 -0.108 0.000 0.867 3 H N 0.740 119.822 119.070 0.021 0.000 2.710 3 H HA 0.587 5.144 4.556 0.002 0.000 0.361 3 H C 0.286 175.643 175.328 0.047 0.000 1.175 3 H CA -0.496 55.567 56.048 0.025 0.000 1.206 3 H CB 2.312 32.083 29.762 0.016 0.000 1.750 3 H HN 0.498 nan 8.280 nan 0.000 0.553 4 S N 0.879 116.692 115.700 0.189 0.000 2.556 4 S HA 0.565 5.036 4.470 0.002 0.000 0.271 4 S C -0.740 173.938 174.600 0.131 0.000 1.135 4 S CA -0.985 57.305 58.200 0.150 0.000 0.858 4 S CB 2.608 65.882 63.200 0.123 0.000 1.114 4 S HN 0.610 nan 8.310 nan 0.000 0.468 5 M N 1.824 121.506 119.600 0.137 0.000 2.395 5 M HA 0.769 5.250 4.480 0.002 0.000 0.307 5 M C -1.411 174.932 176.300 0.072 0.000 1.091 5 M CA -0.414 54.947 55.300 0.102 0.000 0.919 5 M CB 1.823 34.528 32.600 0.175 0.000 1.662 5 M HN 0.850 nan 8.290 nan 0.000 0.440 6 R N 2.685 123.173 120.500 -0.020 0.000 2.564 6 R HA 0.535 4.876 4.340 0.002 0.000 0.284 6 R C -2.411 173.728 176.300 -0.268 0.000 1.031 6 R CA -0.366 55.674 56.100 -0.100 0.000 0.904 6 R CB 1.472 31.782 30.300 0.017 0.000 1.199 6 R HN 0.686 nan 8.270 nan 0.000 0.443 7 Y N 2.874 122.966 120.300 -0.347 0.000 2.393 7 Y HA 0.464 5.015 4.550 0.001 0.000 0.341 7 Y C -0.735 174.902 175.900 -0.438 0.000 0.988 7 Y CA -0.467 57.432 58.100 -0.335 0.000 1.078 7 Y CB 1.855 39.901 38.460 -0.689 0.000 1.203 7 Y HN 0.471 nan 8.280 nan 0.000 0.453 8 Y N 1.640 122.019 120.300 0.132 0.000 2.338 8 Y HA 0.374 4.925 4.550 0.001 0.000 0.328 8 Y C -0.414 175.527 175.900 0.069 0.000 0.965 8 Y CA -0.977 57.182 58.100 0.099 0.000 1.208 8 Y CB 1.288 39.818 38.460 0.118 0.000 1.132 8 Y HN 0.488 nan 8.280 nan 0.000 0.469 9 E N 1.998 122.309 120.200 0.184 0.000 2.158 9 E HA 0.436 4.786 4.350 0.002 0.000 0.271 9 E C -0.711 175.860 176.600 -0.048 0.000 0.911 9 E CA -0.759 55.668 56.400 0.046 0.000 0.767 9 E CB 2.193 32.089 29.700 0.327 0.000 1.120 9 E HN 0.446 nan 8.360 nan 0.000 0.405 10 T N 0.860 115.215 114.554 -0.332 0.000 2.921 10 T HA 0.649 5.000 4.350 0.002 0.000 0.297 10 T C -1.589 172.870 174.700 -0.401 0.000 1.013 10 T CA -0.517 61.440 62.100 -0.238 0.000 0.990 10 T CB 1.237 70.072 68.868 -0.055 0.000 1.023 10 T HN 0.467 nan 8.240 nan 0.000 0.447 11 A N 3.449 126.109 122.820 -0.266 0.000 2.343 11 A HA 0.730 5.051 4.320 0.002 0.000 0.308 11 A C -0.130 177.508 177.584 0.091 0.000 1.092 11 A CA -0.689 51.306 52.037 -0.071 0.000 0.751 11 A CB 1.462 20.462 19.000 0.000 0.000 1.203 11 A HN 0.782 nan 8.150 nan 0.000 0.452 12 T N 2.407 117.006 114.554 0.076 0.000 2.772 12 T HA 0.502 4.853 4.350 0.002 0.000 0.288 12 T C 0.399 175.156 174.700 0.095 0.000 0.994 12 T CA -0.219 61.931 62.100 0.084 0.000 0.951 12 T CB 0.942 69.831 68.868 0.036 0.000 0.933 12 T HN 0.933 nan 8.240 nan 0.000 0.447 13 S N 4.375 120.149 115.700 0.124 0.000 2.565 13 S HA 0.599 5.070 4.470 0.002 0.000 0.274 13 S C 0.080 174.720 174.600 0.066 0.000 1.309 13 S CA -1.038 57.229 58.200 0.111 0.000 1.043 13 S CB 0.826 64.120 63.200 0.156 0.000 0.939 13 S HN 0.755 nan 8.310 nan 0.000 0.504 14 R N 1.754 122.285 120.500 0.051 0.000 2.854 14 R HA 0.476 4.817 4.340 0.002 0.000 0.271 14 R C -1.001 175.316 176.300 0.027 0.000 0.996 14 R CA -0.980 55.135 56.100 0.025 0.000 0.961 14 R CB 0.805 31.115 30.300 0.018 0.000 1.182 14 R HN 0.695 nan 8.270 nan 0.000 0.479 15 R N 0.298 120.806 120.500 0.013 0.000 2.421 15 R HA 0.233 4.574 4.340 0.002 0.000 0.305 15 R C 0.779 177.088 176.300 0.015 0.000 1.039 15 R CA 1.337 57.446 56.100 0.015 0.000 1.003 15 R CB 0.334 30.636 30.300 0.004 0.000 0.959 15 R HN 1.047 nan 8.270 nan 0.000 0.427 16 G N 2.426 111.238 108.800 0.019 0.000 2.527 16 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 16 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 16 G C -0.228 174.683 174.900 0.018 0.000 1.177 16 G CA -0.549 44.560 45.100 0.016 0.000 0.695 16 G HN 0.380 nan 8.290 nan 0.000 0.517 17 L N 2.988 124.223 121.223 0.020 0.000 2.385 17 L HA 0.555 4.896 4.340 0.002 0.000 0.281 17 L C 1.936 178.824 176.870 0.030 0.000 1.106 17 L CA 1.059 55.913 54.840 0.023 0.000 0.856 17 L CB 0.832 42.905 42.059 0.023 0.000 1.186 17 L HN 0.344 nan 8.230 nan 0.000 0.453 18 G N 2.145 110.960 108.800 0.026 0.000 2.470 18 G HA2 -0.099 3.862 3.960 0.002 0.000 0.220 18 G HA3 -0.099 3.862 3.960 0.002 0.000 0.220 18 G C 0.583 175.504 174.900 0.035 0.000 1.121 18 G CA 0.224 45.340 45.100 0.026 0.000 0.766 18 G HN 0.526 nan 8.290 nan 0.000 0.553 19 E N 1.052 121.276 120.200 0.041 0.000 2.134 19 E HA 0.303 4.654 4.350 0.002 0.000 0.278 19 E C -2.387 174.255 176.600 0.069 0.000 0.959 19 E CA -2.017 54.416 56.400 0.055 0.000 0.783 19 E CB 1.809 31.541 29.700 0.054 0.000 1.095 19 E HN 0.079 nan 8.360 nan 0.000 0.399 20 P HA 0.086 nan 4.420 nan 0.000 0.272 20 P C -0.045 177.325 177.300 0.117 0.000 1.230 20 P CA -0.399 62.765 63.100 0.107 0.000 0.788 20 P CB 0.640 32.426 31.700 0.143 0.000 0.949 21 R N 2.355 122.912 120.500 0.094 0.000 2.347 21 R HA 0.198 4.539 4.340 0.002 0.000 0.304 21 R C -1.312 175.059 176.300 0.119 0.000 1.072 21 R CA -0.138 56.015 56.100 0.087 0.000 0.980 21 R CB -0.556 29.766 30.300 0.036 0.000 0.986 21 R HN 0.568 nan 8.270 nan 0.000 0.448 22 Y N 2.298 122.609 120.300 0.018 0.000 2.376 22 Y HA 0.387 4.937 4.550 0.001 0.000 0.340 22 Y C -1.099 174.831 175.900 0.049 0.000 0.965 22 Y CA -0.295 57.796 58.100 -0.015 0.000 1.078 22 Y CB 1.968 40.436 38.460 0.013 0.000 1.193 22 Y HN 0.532 nan 8.280 nan 0.000 0.452 23 T N 3.938 118.049 114.554 -0.738 0.000 2.906 23 T HA 0.543 4.894 4.350 0.002 0.000 0.295 23 T C -1.482 172.786 174.700 -0.721 0.000 1.061 23 T CA -0.918 60.876 62.100 -0.510 0.000 1.000 23 T CB 1.582 70.306 68.868 -0.241 0.000 1.103 23 T HN 0.498 nan 8.240 nan 0.000 0.486 24 S N 1.238 116.739 115.700 -0.332 0.000 2.619 24 S HA 0.711 5.182 4.470 0.002 0.000 0.280 24 S C -1.461 173.169 174.600 0.049 0.000 1.150 24 S CA -0.607 57.523 58.200 -0.117 0.000 0.978 24 S CB 1.336 64.539 63.200 0.005 0.000 1.041 24 S HN 0.691 nan 8.310 nan 0.000 0.485 25 V N 4.439 124.429 119.914 0.126 0.000 2.709 25 V HA 0.949 5.070 4.120 0.002 0.000 0.308 25 V C 0.178 176.299 176.094 0.045 0.000 1.062 25 V CA 0.135 62.453 62.300 0.029 0.000 0.901 25 V CB 1.507 33.279 31.823 -0.085 0.000 1.003 25 V HN 1.049 nan 8.190 nan 0.000 0.425 26 G N 4.657 113.345 108.800 -0.187 0.000 2.417 26 G HA2 0.705 4.666 3.960 0.002 0.000 0.334 26 G HA3 0.705 4.666 3.960 0.002 0.000 0.334 26 G C -1.964 172.810 174.900 -0.210 0.000 1.150 26 G CA -0.516 44.401 45.100 -0.304 0.000 0.923 26 G HN 0.708 nan 8.290 nan 0.000 0.485 27 Y N -0.222 120.218 120.300 0.234 0.000 2.421 27 Y HA 0.438 4.989 4.550 0.002 0.000 0.339 27 Y C -0.238 175.671 175.900 0.015 0.000 0.996 27 Y CA -0.850 57.388 58.100 0.230 0.000 1.046 27 Y CB 2.775 41.319 38.460 0.139 0.000 1.226 27 Y HN 0.354 nan 8.280 nan 0.000 0.445 28 V N 4.410 124.351 119.914 0.046 0.000 2.370 28 V HA 0.272 4.392 4.120 0.002 0.000 0.283 28 V C -0.130 176.026 176.094 0.103 0.000 1.023 28 V CA -0.646 61.611 62.300 -0.071 0.000 0.857 28 V CB 0.815 32.506 31.823 -0.219 0.000 0.985 28 V HN 0.961 nan 8.190 nan 0.000 0.443 29 D N 3.238 123.706 120.400 0.115 0.000 3.574 29 D HA -0.291 4.349 4.640 0.002 0.000 0.153 29 D C 1.336 177.712 176.300 0.127 0.000 0.965 29 D CA 1.857 55.930 54.000 0.122 0.000 1.047 29 D CB -0.423 40.459 40.800 0.137 0.000 0.492 29 D HN 0.864 nan 8.370 nan 0.000 0.492 30 D N 0.656 121.127 120.400 0.118 0.000 2.347 30 D HA -0.072 4.569 4.640 0.002 0.000 0.213 30 D C 0.594 177.036 176.300 0.237 0.000 0.985 30 D CA 0.517 54.583 54.000 0.110 0.000 0.879 30 D CB 0.147 40.987 40.800 0.068 0.000 0.919 30 D HN 0.061 nan 8.370 nan 0.000 0.526 31 K N 1.994 122.566 120.400 0.286 0.000 2.248 31 K HA 0.106 4.426 4.320 0.002 0.000 0.281 31 K C -0.581 176.246 176.600 0.378 0.000 1.054 31 K CA -0.549 55.934 56.287 0.327 0.000 0.903 31 K CB 1.135 33.833 32.500 0.329 0.000 1.077 31 K HN -0.030 nan 8.250 nan 0.000 0.474 32 E N 4.531 124.881 120.200 0.250 0.000 2.328 32 E HA -0.025 4.326 4.350 0.002 0.000 0.265 32 E C -0.173 176.443 176.600 0.026 0.000 1.057 32 E CA -0.055 56.266 56.400 -0.132 0.000 0.916 32 E CB 0.188 29.715 29.700 -0.289 0.000 0.993 32 E HN 0.641 nan 8.360 nan 0.000 0.446 33 F N 3.848 123.655 119.950 -0.239 0.000 2.717 33 F HA 0.387 4.915 4.527 0.001 0.000 0.297 33 F C -0.360 175.321 175.800 -0.198 0.000 1.113 33 F CA -0.425 57.397 58.000 -0.296 0.000 1.319 33 F CB 0.374 39.136 39.000 -0.397 0.000 1.097 33 F HN 0.202 nan 8.300 nan 0.000 0.595 34 V N 1.218 120.742 119.914 -0.650 0.000 3.012 34 V HA 0.642 4.763 4.120 0.002 0.000 0.307 34 V C -1.434 174.599 176.094 -0.102 0.000 1.166 34 V CA -0.789 61.285 62.300 -0.377 0.000 0.974 34 V CB 2.525 33.969 31.823 -0.631 0.000 1.040 34 V HN 0.378 nan 8.190 nan 0.000 0.428 35 R N 3.904 124.474 120.500 0.117 0.000 2.561 35 R HA 0.509 4.849 4.340 0.002 0.000 0.266 35 R C -2.593 173.692 176.300 -0.025 0.000 1.091 35 R CA -0.467 55.657 56.100 0.040 0.000 0.927 35 R CB 1.971 32.226 30.300 -0.076 0.000 1.240 35 R HN 0.624 nan 8.270 nan 0.000 0.449 36 F N 3.394 123.099 119.950 -0.409 0.000 2.529 36 F HA 0.489 5.017 4.527 0.002 0.000 0.320 36 F C -1.380 174.239 175.800 -0.301 0.000 1.118 36 F CA -0.622 57.063 58.000 -0.525 0.000 0.915 36 F CB 1.809 40.156 39.000 -1.088 0.000 1.161 36 F HN 0.453 nan 8.300 nan 0.000 0.445 37 D N 2.620 122.624 120.400 -0.661 0.000 2.787 37 D HA 0.189 4.830 4.640 0.002 0.000 0.246 37 D C 0.352 176.348 176.300 -0.506 0.000 1.150 37 D CA -0.045 53.727 54.000 -0.381 0.000 0.864 37 D CB 2.383 43.027 40.800 -0.261 0.000 1.481 37 D HN 0.567 nan 8.370 nan 0.000 0.509 38 S N 2.270 117.898 115.700 -0.121 0.000 2.489 38 S HA -0.082 4.389 4.470 0.002 0.000 0.228 38 S C 0.984 175.549 174.600 -0.059 0.000 0.995 38 S CA 0.585 58.782 58.200 -0.005 0.000 0.934 38 S CB 0.188 63.532 63.200 0.239 0.000 0.771 38 S HN 0.350 nan 8.310 nan 0.000 0.522 39 D N 2.491 122.843 120.400 -0.079 0.000 2.224 39 D HA 0.286 4.927 4.640 0.002 0.000 0.205 39 D C 1.096 177.340 176.300 -0.093 0.000 0.965 39 D CA 0.812 54.772 54.000 -0.066 0.000 0.852 39 D CB -0.535 40.230 40.800 -0.057 0.000 0.947 39 D HN 0.615 nan 8.370 nan 0.000 0.494 40 A N 1.712 124.443 122.820 -0.148 0.000 2.547 40 A HA -0.019 4.302 4.320 0.002 0.000 0.233 40 A C 1.607 179.121 177.584 -0.116 0.000 1.067 40 A CA 0.069 52.016 52.037 -0.150 0.000 0.763 40 A CB 0.337 19.206 19.000 -0.218 0.000 1.007 40 A HN 0.122 nan 8.150 nan 0.000 0.506 41 E N 1.732 121.877 120.200 -0.092 0.000 2.058 41 E HA -0.219 4.132 4.350 0.002 0.000 0.194 41 E C 0.510 177.072 176.600 -0.064 0.000 0.997 41 E CA 1.937 58.297 56.400 -0.066 0.000 0.801 41 E CB -0.345 29.322 29.700 -0.055 0.000 0.746 41 E HN 0.727 nan 8.360 nan 0.000 0.450 42 N N 1.277 119.928 118.700 -0.083 0.000 2.851 42 N HA 0.228 4.969 4.740 0.002 0.000 0.248 42 N C -2.682 172.754 175.510 -0.122 0.000 1.221 42 N CA -1.829 51.178 53.050 -0.072 0.000 0.847 42 N CB 1.041 39.497 38.487 -0.051 0.000 1.150 42 N HN -0.156 nan 8.380 nan 0.000 0.507 43 P HA 0.018 nan 4.420 nan 0.000 0.262 43 P C -0.922 176.229 177.300 -0.249 0.000 1.199 43 P CA 0.423 63.298 63.100 -0.376 0.000 0.763 43 P CB 0.370 31.897 31.700 -0.287 0.000 0.790 44 R N 1.813 122.084 120.500 -0.381 0.000 2.712 44 R HA 0.380 4.721 4.340 0.002 0.000 0.272 44 R C -1.405 174.948 176.300 0.088 0.000 1.032 44 R CA -0.973 55.161 56.100 0.057 0.000 0.874 44 R CB 0.434 30.787 30.300 0.088 0.000 1.256 44 R HN 0.085 nan 8.270 nan 0.000 0.468 45 Y N 1.211 121.739 120.300 0.381 0.000 2.436 45 Y HA 0.214 4.764 4.550 0.001 0.000 0.336 45 Y C -0.003 175.982 175.900 0.143 0.000 1.049 45 Y CA 0.618 58.930 58.100 0.354 0.000 1.294 45 Y CB 1.056 39.799 38.460 0.471 0.000 1.179 45 Y HN 0.454 nan 8.280 nan 0.000 0.520 46 E N 6.242 126.502 120.200 0.100 0.000 2.212 46 E HA 0.345 4.696 4.350 0.002 0.000 0.268 46 E C -2.549 173.925 176.600 -0.210 0.000 0.902 46 E CA -2.480 53.766 56.400 -0.257 0.000 0.779 46 E CB 1.526 31.092 29.700 -0.223 0.000 1.172 46 E HN 0.302 nan 8.360 nan 0.000 0.409 47 P HA -0.003 nan 4.420 nan 0.000 0.271 47 P C -0.431 176.767 177.300 -0.169 0.000 1.218 47 P CA -0.057 62.947 63.100 -0.160 0.000 0.780 47 P CB 0.882 32.477 31.700 -0.175 0.000 0.901 48 Q N 0.374 120.077 119.800 -0.161 0.000 2.171 48 Q HA 0.222 4.563 4.340 0.002 0.000 0.218 48 Q C 0.343 176.251 176.000 -0.153 0.000 0.822 48 Q CA 0.045 55.763 55.803 -0.142 0.000 0.987 48 Q CB 0.628 29.292 28.738 -0.123 0.000 1.144 48 Q HN 0.439 nan 8.270 nan 0.000 0.494 49 V N -2.968 116.791 119.914 -0.257 0.000 2.971 49 V HA 0.463 4.584 4.120 0.002 0.000 0.309 49 V C -2.186 173.700 176.094 -0.346 0.000 1.130 49 V CA -1.858 60.236 62.300 -0.344 0.000 0.964 49 V CB 2.180 33.594 31.823 -0.681 0.000 1.029 49 V HN -0.257 nan 8.190 nan 0.000 0.427 50 P HA -0.109 nan 4.420 nan 0.000 0.216 50 P C 1.375 178.690 177.300 0.025 0.000 1.150 50 P CA 1.921 65.006 63.100 -0.025 0.000 0.837 50 P CB -0.071 31.680 31.700 0.084 0.000 0.786 51 W N -1.626 119.720 121.300 0.078 0.000 2.961 51 W HA 0.156 4.817 4.660 0.001 0.000 0.240 51 W C 0.898 177.490 176.519 0.123 0.000 1.305 51 W CA 0.006 57.401 57.345 0.083 0.000 1.465 51 W CB -1.313 28.185 29.460 0.064 0.000 1.135 51 W HN -0.119 nan 8.180 nan 0.000 0.688 52 M N 1.034 120.545 119.600 -0.149 0.000 2.428 52 M HA 0.022 4.503 4.480 0.002 0.000 0.239 52 M C 1.326 177.735 176.300 0.182 0.000 1.121 52 M CA 0.789 56.091 55.300 0.004 0.000 1.019 52 M CB -0.400 32.142 32.600 -0.097 0.000 1.485 52 M HN -0.063 nan 8.290 nan 0.000 0.484 53 E N 1.538 121.802 120.200 0.106 0.000 2.418 53 E HA -0.141 4.210 4.350 0.002 0.000 0.197 53 E C 1.474 178.167 176.600 0.154 0.000 1.026 53 E CA 0.816 57.284 56.400 0.112 0.000 0.862 53 E CB 0.030 29.758 29.700 0.047 0.000 0.799 53 E HN 0.619 nan 8.360 nan 0.000 0.518 54 Q N -0.131 119.763 119.800 0.157 0.000 2.247 54 Q HA 0.130 4.471 4.340 0.002 0.000 0.205 54 Q C -0.422 175.649 176.000 0.119 0.000 0.896 54 Q CA 0.005 55.887 55.803 0.133 0.000 0.950 54 Q CB 0.352 29.163 28.738 0.122 0.000 1.054 54 Q HN -0.016 nan 8.270 nan 0.000 0.482 55 E N 1.511 121.798 120.200 0.145 0.000 2.175 55 E HA 0.326 4.677 4.350 0.002 0.000 0.278 55 E C 0.108 176.830 176.600 0.204 0.000 0.969 55 E CA -0.388 56.025 56.400 0.021 0.000 0.796 55 E CB 1.575 30.989 29.700 -0.477 0.000 1.104 55 E HN 0.378 nan 8.360 nan 0.000 0.395 56 G N 2.841 111.738 108.800 0.162 0.000 2.690 56 G HA2 0.065 4.026 3.960 0.002 0.000 0.239 56 G HA3 0.065 4.026 3.960 0.002 0.000 0.239 56 G C -1.602 173.504 174.900 0.344 0.000 1.233 56 G CA -0.821 44.410 45.100 0.219 0.000 0.847 56 G HN 0.304 nan 8.290 nan 0.000 0.588 57 P HA -0.041 nan 4.420 nan 0.000 0.222 57 P C 1.569 179.042 177.300 0.288 0.000 1.147 57 P CA 0.586 63.896 63.100 0.351 0.000 0.790 57 P CB 0.342 32.169 31.700 0.211 0.000 0.780 58 E N -1.095 119.230 120.200 0.209 0.000 2.072 58 E HA -0.204 4.147 4.350 0.002 0.000 0.191 58 E C 1.857 178.528 176.600 0.117 0.000 0.985 58 E CA 1.101 57.589 56.400 0.146 0.000 0.801 58 E CB -0.698 29.075 29.700 0.122 0.000 0.750 58 E HN 0.265 nan 8.360 nan 0.000 0.452 59 Y N -0.134 120.147 120.300 -0.030 0.000 2.053 59 Y HA -0.286 4.265 4.550 0.002 0.000 0.277 59 Y C 2.040 177.770 175.900 -0.283 0.000 1.159 59 Y CA 2.462 60.428 58.100 -0.225 0.000 1.125 59 Y CB -0.771 37.456 38.460 -0.389 0.000 0.969 59 Y HN 0.063 nan 8.280 nan 0.000 0.492 60 W N 0.440 121.880 121.300 0.233 0.000 2.421 60 W HA -0.117 4.544 4.660 0.002 0.000 0.270 60 W C 2.414 178.965 176.519 0.053 0.000 1.233 60 W CA 0.882 58.308 57.345 0.135 0.000 1.226 60 W CB -0.122 29.453 29.460 0.191 0.000 1.121 60 W HN 0.096 nan 8.180 nan 0.000 0.579 61 E N 0.781 121.107 120.200 0.210 0.000 2.051 61 E HA -0.131 4.220 4.350 0.002 0.000 0.189 61 E C 2.237 178.867 176.600 0.050 0.000 0.979 61 E CA 1.361 57.845 56.400 0.140 0.000 0.803 61 E CB -0.239 29.531 29.700 0.118 0.000 0.761 61 E HN 0.447 nan 8.360 nan 0.000 0.451 62 R N 0.043 120.519 120.500 -0.041 0.000 2.073 62 R HA -0.026 4.315 4.340 0.002 0.000 0.229 62 R C 2.357 178.563 176.300 -0.156 0.000 1.120 62 R CA 1.081 57.124 56.100 -0.096 0.000 0.967 62 R CB -0.782 29.444 30.300 -0.125 0.000 0.862 62 R HN 0.003 nan 8.270 nan 0.000 0.436 63 I N 2.234 122.630 120.570 -0.291 0.000 2.194 63 I HA -0.248 3.923 4.170 0.002 0.000 0.246 63 I C 1.954 178.075 176.117 0.006 0.000 1.093 63 I CA 1.797 62.875 61.300 -0.371 0.000 1.355 63 I CB -0.336 37.190 38.000 -0.791 0.000 1.046 63 I HN 0.264 nan 8.210 nan 0.000 0.413 64 T N -0.510 114.156 114.554 0.187 0.000 2.857 64 T HA -0.170 4.181 4.350 0.002 0.000 0.266 64 T C 1.841 176.615 174.700 0.123 0.000 1.048 64 T CA 1.072 63.361 62.100 0.314 0.000 1.139 64 T CB -0.141 68.935 68.868 0.347 0.000 0.874 64 T HN 0.425 nan 8.240 nan 0.000 0.455 65 Q N 0.338 120.171 119.800 0.054 0.000 2.050 65 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 65 Q C 2.571 178.547 176.000 -0.040 0.000 0.980 65 Q CA 1.206 57.014 55.803 0.008 0.000 0.840 65 Q CB -0.439 28.296 28.738 -0.006 0.000 0.898 65 Q HN 0.329 nan 8.270 nan 0.000 0.424 66 V N 1.145 121.020 119.914 -0.066 0.000 2.282 66 V HA -0.338 3.783 4.120 0.002 0.000 0.249 66 V C 2.317 178.343 176.094 -0.114 0.000 1.057 66 V CA 1.960 64.201 62.300 -0.098 0.000 1.032 66 V CB -1.104 30.632 31.823 -0.144 0.000 0.645 66 V HN 0.443 nan 8.190 nan 0.000 0.447 67 A N -0.399 122.349 122.820 -0.120 0.000 1.908 67 A HA -0.242 4.079 4.320 0.002 0.000 0.218 67 A C 2.263 179.540 177.584 -0.511 0.000 1.181 67 A CA 1.861 53.666 52.037 -0.388 0.000 0.627 67 A CB -0.446 18.035 19.000 -0.866 0.000 0.818 67 A HN 0.458 nan 8.150 nan 0.000 0.445 68 K N -0.686 119.546 120.400 -0.281 0.000 2.097 68 K HA -0.119 4.202 4.320 0.002 0.000 0.206 68 K C 2.078 178.599 176.600 -0.133 0.000 1.049 68 K CA 1.338 57.536 56.287 -0.149 0.000 0.933 68 K CB -0.874 31.613 32.500 -0.022 0.000 0.717 68 K HN 0.498 nan 8.250 nan 0.000 0.442 69 G N 1.262 109.997 108.800 -0.108 0.000 2.403 69 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 69 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 69 G C 1.473 176.355 174.900 -0.029 0.000 1.154 69 G CA 0.130 45.199 45.100 -0.052 0.000 0.784 69 G HN 0.193 nan 8.290 nan 0.000 0.538 70 Q N 0.742 120.479 119.800 -0.105 0.000 2.096 70 Q HA -0.104 4.237 4.340 0.002 0.000 0.204 70 Q C 2.397 178.397 176.000 -0.000 0.000 0.982 70 Q CA 1.271 57.062 55.803 -0.018 0.000 0.850 70 Q CB -0.457 28.253 28.738 -0.046 0.000 0.901 70 Q HN 0.636 nan 8.270 nan 0.000 0.422 71 E N 0.249 120.173 120.200 -0.461 0.000 2.070 71 E HA -0.221 4.130 4.350 0.002 0.000 0.197 71 E C 2.057 178.680 176.600 0.039 0.000 1.004 71 E CA 0.995 57.205 56.400 -0.317 0.000 0.805 71 E CB 0.064 29.607 29.700 -0.263 0.000 0.744 71 E HN 0.324 nan 8.360 nan 0.000 0.451 72 Q N -0.031 119.787 119.800 0.031 0.000 2.079 72 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 72 Q C 1.869 177.920 176.000 0.085 0.000 0.974 72 Q CA 0.958 56.793 55.803 0.052 0.000 0.840 72 Q CB -0.622 28.133 28.738 0.029 0.000 0.898 72 Q HN 0.561 nan 8.270 nan 0.000 0.430 73 W N 0.839 122.120 121.300 -0.031 0.000 2.318 73 W HA -0.251 4.410 4.660 0.002 0.000 0.313 73 W C 1.480 177.946 176.519 -0.088 0.000 1.221 73 W CA 1.187 58.485 57.345 -0.078 0.000 1.266 73 W CB -0.950 28.438 29.460 -0.119 0.000 1.150 73 W HN 0.087 nan 8.180 nan 0.000 0.496 74 F N 0.962 120.977 119.950 0.108 0.000 2.146 74 F HA -0.118 4.410 4.527 0.002 0.000 0.298 74 F C 2.946 178.690 175.800 -0.094 0.000 1.096 74 F CA 2.303 60.332 58.000 0.048 0.000 1.275 74 F CB -1.029 38.178 39.000 0.345 0.000 1.008 74 F HN -0.225 nan 8.300 nan 0.000 0.480 75 R N 0.640 121.215 120.500 0.126 0.000 2.094 75 R HA -0.183 4.158 4.340 0.002 0.000 0.239 75 R C 2.106 178.357 176.300 -0.082 0.000 1.137 75 R CA 2.144 58.266 56.100 0.038 0.000 0.943 75 R CB -0.811 29.510 30.300 0.035 0.000 0.850 75 R HN 0.203 nan 8.270 nan 0.000 0.433 76 V N 0.977 120.786 119.914 -0.175 0.000 2.307 76 V HA -0.202 3.919 4.120 0.002 0.000 0.245 76 V C 1.721 177.585 176.094 -0.384 0.000 1.045 76 V CA 2.131 64.279 62.300 -0.253 0.000 1.024 76 V CB -0.720 30.943 31.823 -0.266 0.000 0.651 76 V HN 0.397 nan 8.190 nan 0.000 0.449 77 N N 0.058 118.401 118.700 -0.595 0.000 2.331 77 N HA -0.015 4.726 4.740 0.002 0.000 0.180 77 N C 1.721 176.937 175.510 -0.491 0.000 1.019 77 N CA 0.696 53.316 53.050 -0.717 0.000 0.881 77 N CB -0.232 37.505 38.487 -1.249 0.000 0.972 77 N HN 0.374 nan 8.380 nan 0.000 0.435 78 L N 0.328 121.384 121.223 -0.279 0.000 2.083 78 L HA -0.107 4.234 4.340 0.002 0.000 0.209 78 L C 2.430 179.178 176.870 -0.204 0.000 1.083 78 L CA 1.094 55.848 54.840 -0.144 0.000 0.752 78 L CB -0.169 41.919 42.059 0.049 0.000 0.899 78 L HN 0.175 nan 8.230 nan 0.000 0.433 79 R N -0.794 119.583 120.500 -0.205 0.000 2.092 79 R HA -0.168 4.173 4.340 0.002 0.000 0.231 79 R C 2.435 178.559 176.300 -0.294 0.000 1.119 79 R CA 1.883 57.864 56.100 -0.198 0.000 0.970 79 R CB -0.393 29.813 30.300 -0.157 0.000 0.864 79 R HN 0.405 nan 8.270 nan 0.000 0.440 80 T N -0.174 114.127 114.554 -0.422 0.000 2.867 80 T HA -0.051 4.299 4.350 0.002 0.000 0.268 80 T C 1.914 176.113 174.700 -0.834 0.000 1.057 80 T CA 0.819 62.551 62.100 -0.612 0.000 1.136 80 T CB -0.057 68.395 68.868 -0.694 0.000 0.874 80 T HN 0.145 nan 8.240 nan 0.000 0.466 81 L N 0.247 121.043 121.223 -0.712 0.000 2.093 81 L HA 0.041 4.382 4.340 0.002 0.000 0.208 81 L C 2.777 179.487 176.870 -0.266 0.000 1.085 81 L CA 1.015 55.482 54.840 -0.621 0.000 0.755 81 L CB -0.559 40.933 42.059 -0.946 0.000 0.904 81 L HN 0.308 nan 8.230 nan 0.000 0.435 82 L N -0.390 120.692 121.223 -0.235 0.000 2.013 82 L HA -0.203 4.138 4.340 0.002 0.000 0.212 82 L C 2.662 179.503 176.870 -0.048 0.000 1.073 82 L CA 1.625 56.401 54.840 -0.107 0.000 0.753 82 L CB -1.251 40.741 42.059 -0.112 0.000 0.890 82 L HN 0.350 nan 8.230 nan 0.000 0.432 83 G N -1.197 107.532 108.800 -0.120 0.000 2.421 83 G HA2 -0.273 3.688 3.960 0.002 0.000 0.216 83 G HA3 -0.273 3.688 3.960 0.002 0.000 0.216 83 G C 1.346 176.281 174.900 0.057 0.000 1.171 83 G CA 0.414 45.484 45.100 -0.050 0.000 0.775 83 G HN 0.185 nan 8.290 nan 0.000 0.543 84 Y N -0.027 120.170 120.300 -0.171 0.000 2.128 84 Y HA -0.072 4.479 4.550 0.002 0.000 0.284 84 Y C 2.294 178.014 175.900 -0.301 0.000 1.154 84 Y CA 0.331 58.261 58.100 -0.285 0.000 1.149 84 Y CB -0.938 37.263 38.460 -0.432 0.000 0.976 84 Y HN 0.307 nan 8.280 nan 0.000 0.505 85 Y N -0.270 120.113 120.300 0.139 0.000 2.466 85 Y HA 0.110 4.661 4.550 0.001 0.000 0.272 85 Y C 0.933 176.879 175.900 0.077 0.000 1.169 85 Y CA -0.113 58.057 58.100 0.118 0.000 1.285 85 Y CB -0.540 38.024 38.460 0.174 0.000 1.078 85 Y HN 0.128 nan 8.280 nan 0.000 0.523 86 N N 1.483 120.276 118.700 0.155 0.000 2.714 86 N HA -0.238 4.503 4.740 0.002 0.000 0.253 86 N C -0.917 174.658 175.510 0.108 0.000 1.024 86 N CA 0.530 53.640 53.050 0.100 0.000 0.726 86 N CB -0.820 37.715 38.487 0.080 0.000 0.908 86 N HN 0.490 nan 8.380 nan 0.000 0.542 87 Q N -0.330 119.532 119.800 0.104 0.000 2.215 87 Q HA 0.531 4.872 4.340 0.002 0.000 0.256 87 Q C -0.161 175.887 176.000 0.080 0.000 0.972 87 Q CA -0.835 55.029 55.803 0.101 0.000 0.889 87 Q CB 1.218 30.003 28.738 0.079 0.000 1.281 87 Q HN 0.313 nan 8.270 nan 0.000 0.456 88 S N 0.782 116.548 115.700 0.110 0.000 2.549 88 S HA 0.165 4.636 4.470 0.002 0.000 0.279 88 S C 0.609 175.273 174.600 0.107 0.000 1.321 88 S CA -0.291 57.964 58.200 0.092 0.000 1.054 88 S CB 1.145 64.396 63.200 0.085 0.000 0.899 88 S HN 0.750 nan 8.310 nan 0.000 0.497 89 A N 2.451 125.312 122.820 0.067 0.000 2.239 89 A HA 0.255 4.575 4.320 0.002 0.000 0.209 89 A C 1.419 179.048 177.584 0.074 0.000 1.171 89 A CA 0.574 52.648 52.037 0.062 0.000 0.768 89 A CB -0.395 18.623 19.000 0.030 0.000 0.790 89 A HN 0.867 nan 8.150 nan 0.000 0.478 90 G N -0.595 108.251 108.800 0.076 0.000 4.291 90 G HA2 0.491 4.452 3.960 0.002 0.000 0.304 90 G HA3 0.491 4.452 3.960 0.002 0.000 0.304 90 G C 0.297 175.231 174.900 0.056 0.000 1.264 90 G CA 0.436 45.571 45.100 0.058 0.000 1.039 90 G HN 0.653 nan 8.290 nan 0.000 0.578 91 G N -0.982 107.871 108.800 0.088 0.000 3.105 91 G HA2 0.588 4.549 3.960 0.002 0.000 0.277 91 G HA3 0.588 4.549 3.960 0.002 0.000 0.277 91 G C -1.069 173.798 174.900 -0.055 0.000 1.375 91 G CA -0.508 44.596 45.100 0.007 0.000 0.962 91 G HN 0.225 nan 8.290 nan 0.000 0.541 92 T N -0.599 113.787 114.554 -0.279 0.000 2.792 92 T HA 0.646 4.997 4.350 0.002 0.000 0.280 92 T C -1.119 173.253 174.700 -0.548 0.000 0.990 92 T CA -0.562 61.390 62.100 -0.247 0.000 0.960 92 T CB 0.397 69.175 68.868 -0.149 0.000 0.939 92 T HN 0.471 nan 8.240 nan 0.000 0.439 93 H N 2.247 121.327 119.070 0.016 0.000 2.961 93 H HA 0.486 5.043 4.556 0.001 0.000 0.371 93 H C -0.763 174.591 175.328 0.044 0.000 1.190 93 H CA -0.632 55.413 56.048 -0.007 0.000 1.138 93 H CB 2.392 32.209 29.762 0.091 0.000 1.816 93 H HN 0.523 nan 8.280 nan 0.000 0.551 94 T N 2.301 116.930 114.554 0.126 0.000 2.861 94 T HA 0.374 4.725 4.350 0.002 0.000 0.287 94 T C -0.929 173.947 174.700 0.294 0.000 1.003 94 T CA -0.617 61.577 62.100 0.157 0.000 0.977 94 T CB 1.620 70.526 68.868 0.064 0.000 0.996 94 T HN 0.216 nan 8.240 nan 0.000 0.448 95 L N 3.375 124.832 121.223 0.391 0.000 2.406 95 L HA 0.609 4.950 4.340 0.002 0.000 0.272 95 L C -0.764 176.434 176.870 0.547 0.000 0.980 95 L CA -0.312 54.859 54.840 0.552 0.000 0.831 95 L CB 1.857 44.303 42.059 0.645 0.000 1.253 95 L HN 0.686 nan 8.230 nan 0.000 0.406 96 Q N 4.668 124.768 119.800 0.500 0.000 2.353 96 Q HA 0.579 4.920 4.340 0.002 0.000 0.268 96 Q C -1.346 174.897 176.000 0.406 0.000 1.045 96 Q CA -0.823 55.223 55.803 0.404 0.000 0.811 96 Q CB 1.887 30.786 28.738 0.269 0.000 1.305 96 Q HN 0.718 nan 8.270 nan 0.000 0.447 97 R N 4.190 124.881 120.500 0.319 0.000 2.599 97 R HA 0.546 4.887 4.340 0.002 0.000 0.295 97 R C -1.523 174.754 176.300 -0.038 0.000 0.963 97 R CA -0.599 55.467 56.100 -0.057 0.000 0.883 97 R CB 1.730 32.021 30.300 -0.016 0.000 1.171 97 R HN 0.695 nan 8.270 nan 0.000 0.450 98 M N 5.454 124.951 119.600 -0.172 0.000 2.326 98 M HA 0.328 4.809 4.480 0.002 0.000 0.292 98 M C -2.084 174.162 176.300 -0.090 0.000 1.081 98 M CA -0.692 54.444 55.300 -0.273 0.000 0.919 98 M CB 1.882 34.228 32.600 -0.423 0.000 1.634 98 M HN 0.765 nan 8.290 nan 0.000 0.451 99 Y N 1.922 122.154 120.300 -0.114 0.000 2.588 99 Y HA 0.943 5.494 4.550 0.002 0.000 0.343 99 Y C -0.560 175.449 175.900 0.181 0.000 1.065 99 Y CA -0.358 57.778 58.100 0.060 0.000 1.038 99 Y CB 1.432 39.928 38.460 0.060 0.000 1.297 99 Y HN 0.916 nan 8.280 nan 0.000 0.467 100 G N -0.464 108.600 108.800 0.440 0.000 2.327 100 G HA2 0.448 4.409 3.960 0.002 0.000 0.291 100 G HA3 0.448 4.409 3.960 0.002 0.000 0.291 100 G C -1.802 173.342 174.900 0.406 0.000 1.290 100 G CA -0.487 44.846 45.100 0.388 0.000 0.857 100 G HN 1.574 nan 8.290 nan 0.000 0.520 101 c N -0.698 118.088 118.600 0.310 0.000 2.698 101 c HA 0.844 5.415 4.570 0.002 0.000 0.309 101 c C -1.314 172.903 174.090 0.212 0.000 1.186 101 c CA -1.332 55.127 56.329 0.217 0.000 1.474 101 c CB 1.605 44.190 42.510 0.125 0.000 2.020 101 c HN 0.647 nan 8.230 nan 0.000 0.474 102 D N 2.145 122.649 120.400 0.174 0.000 2.303 102 D HA 0.532 5.172 4.640 0.002 0.000 0.236 102 D C 0.054 176.403 176.300 0.082 0.000 1.068 102 D CA 0.024 54.112 54.000 0.146 0.000 0.830 102 D CB 2.049 42.946 40.800 0.161 0.000 1.109 102 D HN 0.817 nan 8.370 nan 0.000 0.496 103 V N -0.133 119.833 119.914 0.086 0.000 2.547 103 V HA 0.916 5.037 4.120 0.002 0.000 0.299 103 V C 0.777 176.899 176.094 0.046 0.000 1.040 103 V CA -0.710 61.625 62.300 0.059 0.000 0.913 103 V CB 1.481 33.344 31.823 0.067 0.000 0.992 103 V HN 0.440 nan 8.190 nan 0.000 0.449 104 G N 2.323 111.135 108.800 0.020 0.000 2.570 104 G HA2 0.329 4.290 3.960 0.002 0.000 0.276 104 G HA3 0.329 4.290 3.960 0.002 0.000 0.276 104 G C 1.078 175.990 174.900 0.019 0.000 1.346 104 G CA 0.104 45.208 45.100 0.007 0.000 1.034 104 G HN 1.554 nan 8.290 nan 0.000 0.512 105 S N -0.616 115.087 115.700 0.005 0.000 2.423 105 S HA -0.134 4.337 4.470 0.002 0.000 0.231 105 S C 1.365 175.970 174.600 0.007 0.000 1.014 105 S CA 1.575 59.785 58.200 0.016 0.000 0.965 105 S CB -0.145 63.055 63.200 0.001 0.000 0.785 105 S HN 0.688 nan 8.310 nan 0.000 0.495 106 D N 0.630 121.023 120.400 -0.011 0.000 2.325 106 D HA 0.189 4.830 4.640 0.002 0.000 0.234 106 D C 1.383 177.651 176.300 -0.053 0.000 1.122 106 D CA 0.516 54.497 54.000 -0.031 0.000 0.850 106 D CB -0.653 40.128 40.800 -0.032 0.000 0.921 106 D HN 0.544 nan 8.370 nan 0.000 0.513 107 G N 1.109 109.885 108.800 -0.040 0.000 2.205 107 G HA2 -0.375 3.586 3.960 0.002 0.000 0.269 107 G HA3 -0.375 3.586 3.960 0.002 0.000 0.269 107 G C 0.468 175.333 174.900 -0.058 0.000 0.977 107 G CA 0.283 45.342 45.100 -0.068 0.000 0.652 107 G HN 0.446 nan 8.290 nan 0.000 0.539 108 R N -0.703 119.771 120.500 -0.044 0.000 2.531 108 R HA 0.551 4.892 4.340 0.002 0.000 0.273 108 R C 0.442 176.728 176.300 -0.022 0.000 1.070 108 R CA -0.905 55.172 56.100 -0.039 0.000 1.112 108 R CB 0.843 31.120 30.300 -0.039 0.000 1.049 108 R HN 0.214 nan 8.270 nan 0.000 0.508 109 L N 2.494 123.701 121.223 -0.026 0.000 2.453 109 L HA 0.019 4.360 4.340 0.002 0.000 0.272 109 L C 0.307 177.162 176.870 -0.026 0.000 1.182 109 L CA 0.758 55.585 54.840 -0.021 0.000 0.858 109 L CB 0.451 42.491 42.059 -0.031 0.000 1.120 109 L HN 0.637 nan 8.230 nan 0.000 0.474 110 L N 2.588 123.798 121.223 -0.022 0.000 2.488 110 L HA 0.352 4.693 4.340 0.002 0.000 0.186 110 L C 0.333 177.161 176.870 -0.069 0.000 1.124 110 L CA -0.242 54.579 54.840 -0.032 0.000 0.838 110 L CB 0.027 42.080 42.059 -0.011 0.000 1.107 110 L HN 0.562 nan 8.230 nan 0.000 0.494 111 R N 0.550 120.993 120.500 -0.095 0.000 2.513 111 R HA 0.553 4.894 4.340 0.002 0.000 0.301 111 R C -0.717 175.376 176.300 -0.344 0.000 0.968 111 R CA -0.335 55.616 56.100 -0.249 0.000 0.872 111 R CB 1.708 31.836 30.300 -0.287 0.000 1.177 111 R HN 0.105 nan 8.270 nan 0.000 0.444 112 G N 2.775 111.349 108.800 -0.378 0.000 2.400 112 G HA2 0.523 4.484 3.960 0.002 0.000 0.333 112 G HA3 0.523 4.484 3.960 0.002 0.000 0.333 112 G C -1.505 173.141 174.900 -0.423 0.000 1.143 112 G CA -0.307 44.640 45.100 -0.255 0.000 0.914 112 G HN 0.453 nan 8.290 nan 0.000 0.480 113 Y N -0.179 120.175 120.300 0.090 0.000 2.446 113 Y HA 0.607 5.158 4.550 0.001 0.000 0.345 113 Y C 0.019 175.984 175.900 0.109 0.000 0.984 113 Y CA -0.953 57.195 58.100 0.081 0.000 1.058 113 Y CB 2.972 41.466 38.460 0.057 0.000 1.220 113 Y HN 0.529 nan 8.280 nan 0.000 0.455 114 E N 3.150 123.492 120.200 0.237 0.000 2.466 114 E HA 0.292 4.643 4.350 0.002 0.000 0.308 114 E C -1.746 175.030 176.600 0.294 0.000 0.933 114 E CA -0.559 55.935 56.400 0.156 0.000 0.800 114 E CB 0.763 30.455 29.700 -0.014 0.000 1.434 114 E HN 0.642 nan 8.360 nan 0.000 0.389 115 Q N 2.479 122.368 119.800 0.148 0.000 2.418 115 Q HA 0.627 4.968 4.340 0.002 0.000 0.282 115 Q C -1.178 174.837 176.000 0.025 0.000 1.044 115 Q CA -0.985 54.986 55.803 0.281 0.000 0.813 115 Q CB 1.602 30.512 28.738 0.287 0.000 1.428 115 Q HN 0.270 nan 8.270 nan 0.000 0.402 116 F N 0.096 120.275 119.950 0.381 0.000 2.563 116 F HA 0.846 5.374 4.527 0.002 0.000 0.316 116 F C -0.499 175.534 175.800 0.388 0.000 1.076 116 F CA -0.876 57.356 58.000 0.387 0.000 0.921 116 F CB 2.664 41.907 39.000 0.406 0.000 1.209 116 F HN 0.792 nan 8.300 nan 0.000 0.462 117 A N 2.060 125.193 122.820 0.522 0.000 2.374 117 A HA 0.667 4.987 4.320 0.002 0.000 0.305 117 A C -2.339 175.517 177.584 0.452 0.000 1.053 117 A CA -0.588 51.710 52.037 0.435 0.000 0.726 117 A CB 0.957 20.138 19.000 0.302 0.000 1.229 117 A HN 0.666 nan 8.150 nan 0.000 0.431 118 Y N 1.860 122.315 120.300 0.258 0.000 2.335 118 Y HA 0.428 4.979 4.550 0.001 0.000 0.338 118 Y C -0.015 175.948 175.900 0.105 0.000 0.977 118 Y CA -0.817 57.379 58.100 0.159 0.000 1.114 118 Y CB 0.974 39.498 38.460 0.106 0.000 1.182 118 Y HN 0.897 nan 8.280 nan 0.000 0.463 119 D N 4.411 124.609 120.400 -0.337 0.000 2.772 119 D HA -0.193 4.448 4.640 0.002 0.000 0.233 119 D C 1.218 177.451 176.300 -0.113 0.000 1.143 119 D CA 1.880 55.686 54.000 -0.324 0.000 0.700 119 D CB -1.176 39.300 40.800 -0.541 0.000 1.076 119 D HN 1.208 nan 8.370 nan 0.000 0.430 120 G N -2.080 106.717 108.800 -0.004 0.000 2.234 120 G HA2 -0.384 3.577 3.960 0.002 0.000 0.260 120 G HA3 -0.384 3.577 3.960 0.002 0.000 0.260 120 G C 0.689 175.631 174.900 0.069 0.000 0.987 120 G CA 0.542 45.663 45.100 0.036 0.000 0.625 120 G HN 0.616 nan 8.290 nan 0.000 0.532 121 C N 1.062 120.410 119.300 0.080 0.000 2.335 121 C HA 0.649 5.109 4.460 0.002 0.000 0.363 121 C C 0.491 175.610 174.990 0.214 0.000 1.198 121 C CA -0.958 58.133 59.018 0.121 0.000 2.279 121 C CB 1.164 28.958 27.740 0.091 0.000 2.334 121 C HN 0.488 nan 8.230 nan 0.000 0.559 122 D N -0.285 120.239 120.400 0.207 0.000 2.423 122 D HA 0.166 4.806 4.640 0.002 0.000 0.238 122 D C -0.106 176.403 176.300 0.348 0.000 1.142 122 D CA 0.360 54.511 54.000 0.253 0.000 0.884 122 D CB 0.438 41.350 40.800 0.186 0.000 1.199 122 D HN 0.685 nan 8.370 nan 0.000 0.438 123 Y N 1.403 121.861 120.300 0.264 0.000 3.183 123 Y HA 0.440 4.991 4.550 0.002 0.000 0.200 123 Y C -0.177 175.843 175.900 0.200 0.000 0.912 123 Y CA -0.229 58.025 58.100 0.257 0.000 1.642 123 Y CB 0.685 39.328 38.460 0.304 0.000 1.447 123 Y HN 0.395 nan 8.280 nan 0.000 0.421 124 I N 0.780 121.551 120.570 0.335 0.000 2.827 124 I HA 0.686 4.856 4.170 0.002 0.000 0.298 124 I C -1.907 174.521 176.117 0.518 0.000 1.235 124 I CA -1.001 60.454 61.300 0.258 0.000 1.021 124 I CB 2.209 40.222 38.000 0.023 0.000 1.259 124 I HN 0.239 nan 8.210 nan 0.000 0.427 125 A N 6.083 129.237 122.820 0.555 0.000 2.488 125 A HA 0.610 4.931 4.320 0.002 0.000 0.298 125 A C -1.770 176.131 177.584 0.528 0.000 1.044 125 A CA -0.490 51.876 52.037 0.547 0.000 0.693 125 A CB 1.573 20.777 19.000 0.341 0.000 1.272 125 A HN 0.627 nan 8.150 nan 0.000 0.402 126 L N 2.121 123.528 121.223 0.307 0.000 2.410 126 L HA 0.286 4.627 4.340 0.002 0.000 0.273 126 L C 0.288 177.074 176.870 -0.140 0.000 1.152 126 L CA 0.426 55.064 54.840 -0.336 0.000 0.855 126 L CB -0.063 41.669 42.059 -0.544 0.000 1.129 126 L HN 0.781 nan 8.230 nan 0.000 0.463 127 N N 3.128 121.713 118.700 -0.190 0.000 2.424 127 N HA 0.080 4.821 4.740 0.002 0.000 0.257 127 N C 0.611 176.045 175.510 -0.127 0.000 1.250 127 N CA -0.484 52.511 53.050 -0.093 0.000 0.946 127 N CB 0.499 38.950 38.487 -0.060 0.000 1.175 127 N HN 0.666 nan 8.380 nan 0.000 0.477 128 E N 0.514 120.658 120.200 -0.093 0.000 2.136 128 E HA -0.299 4.052 4.350 0.002 0.000 0.202 128 E C 0.968 177.504 176.600 -0.108 0.000 1.019 128 E CA 1.732 58.065 56.400 -0.113 0.000 0.819 128 E CB -0.151 29.506 29.700 -0.071 0.000 0.739 128 E HN 0.648 nan 8.360 nan 0.000 0.458 129 D N 0.137 120.483 120.400 -0.089 0.000 2.263 129 D HA -0.182 4.459 4.640 0.002 0.000 0.208 129 D C 0.921 177.165 176.300 -0.094 0.000 0.971 129 D CA 0.394 54.348 54.000 -0.077 0.000 0.867 129 D CB -0.105 40.660 40.800 -0.058 0.000 0.929 129 D HN 0.083 nan 8.370 nan 0.000 0.492 130 L N -1.409 119.730 121.223 -0.140 0.000 4.089 130 L HA -0.239 4.102 4.340 0.002 0.000 0.408 130 L C 0.951 177.736 176.870 -0.142 0.000 1.184 130 L CA 0.625 55.373 54.840 -0.152 0.000 0.947 130 L CB -1.807 40.199 42.059 -0.090 0.000 2.066 130 L HN 0.272 nan 8.230 nan 0.000 0.851 131 R N -2.105 118.300 120.500 -0.159 0.000 2.492 131 R HA 0.302 4.642 4.340 0.002 0.000 0.219 131 R C 0.708 176.934 176.300 -0.124 0.000 0.886 131 R CA 0.883 56.926 56.100 -0.095 0.000 1.003 131 R CB 0.907 31.185 30.300 -0.037 0.000 1.345 131 R HN 0.507 nan 8.270 nan 0.000 0.631 132 T N -2.319 112.111 114.554 -0.206 0.000 2.916 132 T HA 0.572 4.923 4.350 0.002 0.000 0.292 132 T C -1.163 173.367 174.700 -0.284 0.000 1.064 132 T CA -0.756 61.266 62.100 -0.129 0.000 1.011 132 T CB 1.779 70.652 68.868 0.008 0.000 1.152 132 T HN 0.090 nan 8.240 nan 0.000 0.510 133 W N 0.093 121.472 121.300 0.132 0.000 2.761 133 W HA 0.584 5.245 4.660 0.001 0.000 0.340 133 W C -0.432 176.142 176.519 0.091 0.000 1.072 133 W CA -0.746 56.688 57.345 0.148 0.000 1.215 133 W CB 2.170 31.741 29.460 0.186 0.000 1.420 133 W HN 0.607 nan 8.180 nan 0.000 0.519 134 T N 2.611 117.368 114.554 0.339 0.000 2.788 134 T HA 0.608 4.959 4.350 0.002 0.000 0.296 134 T C -0.184 174.617 174.700 0.169 0.000 1.009 134 T CA -0.425 61.796 62.100 0.201 0.000 0.949 134 T CB 0.571 69.533 68.868 0.157 0.000 0.946 134 T HN 0.478 nan 8.240 nan 0.000 0.453 135 A N 2.273 125.136 122.820 0.072 0.000 2.301 135 A HA 0.760 5.081 4.320 0.002 0.000 0.312 135 A C 1.344 178.902 177.584 -0.045 0.000 1.182 135 A CA -0.519 51.484 52.037 -0.057 0.000 0.826 135 A CB 0.518 19.432 19.000 -0.143 0.000 1.134 135 A HN 0.930 nan 8.150 nan 0.000 0.501 136 A N 2.018 124.796 122.820 -0.070 0.000 1.930 136 A HA 0.294 4.615 4.320 0.002 0.000 0.215 136 A C 0.726 178.313 177.584 0.005 0.000 1.176 136 A CA 1.840 53.882 52.037 0.009 0.000 0.632 136 A CB -0.341 18.703 19.000 0.072 0.000 0.819 136 A HN 0.942 nan 8.150 nan 0.000 0.445 137 D N -4.384 115.989 120.400 -0.046 0.000 2.895 137 D HA 0.311 4.951 4.640 0.002 0.000 0.320 137 D C 0.610 176.846 176.300 -0.106 0.000 1.249 137 D CA -0.669 53.319 54.000 -0.021 0.000 0.997 137 D CB -0.191 40.661 40.800 0.086 0.000 1.430 137 D HN -0.169 nan 8.370 nan 0.000 0.558 138 M N -0.149 119.394 119.600 -0.095 0.000 2.229 138 M HA 0.033 4.513 4.480 0.002 0.000 0.264 138 M C 1.946 178.081 176.300 -0.275 0.000 1.063 138 M CA 1.684 56.890 55.300 -0.156 0.000 1.114 138 M CB -1.184 31.345 32.600 -0.118 0.000 1.387 138 M HN 0.672 nan 8.290 nan 0.000 0.420 139 A N 0.186 122.813 122.820 -0.323 0.000 1.873 139 A HA 0.042 4.363 4.320 0.002 0.000 0.215 139 A C 2.331 179.625 177.584 -0.483 0.000 1.186 139 A CA 1.824 53.557 52.037 -0.507 0.000 0.616 139 A CB -0.831 17.723 19.000 -0.745 0.000 0.823 139 A HN 0.470 nan 8.150 nan 0.000 0.442 140 A N -1.372 121.123 122.820 -0.541 0.000 2.121 140 A HA -0.101 4.220 4.320 0.002 0.000 0.218 140 A C 2.006 179.265 177.584 -0.543 0.000 1.154 140 A CA 1.795 53.287 52.037 -0.909 0.000 0.679 140 A CB -0.372 17.971 19.000 -1.095 0.000 0.795 140 A HN 0.513 nan 8.150 nan 0.000 0.458 141 Q N -0.144 119.422 119.800 -0.390 0.000 2.172 141 Q HA 0.001 4.342 4.340 0.002 0.000 0.200 141 Q C 1.713 177.526 176.000 -0.312 0.000 0.964 141 Q CA 1.308 56.939 55.803 -0.286 0.000 0.855 141 Q CB -0.396 28.212 28.738 -0.216 0.000 0.918 141 Q HN 0.761 nan 8.270 nan 0.000 0.444 142 I N -0.716 119.609 120.570 -0.410 0.000 2.179 142 I HA -0.283 3.888 4.170 0.002 0.000 0.242 142 I C 1.918 177.819 176.117 -0.360 0.000 1.088 142 I CA 1.467 62.517 61.300 -0.417 0.000 1.357 142 I CB -0.499 37.081 38.000 -0.699 0.000 1.051 142 I HN 0.149 nan 8.210 nan 0.000 0.409 143 T N 0.344 114.644 114.554 -0.425 0.000 2.746 143 T HA -0.182 4.168 4.350 0.002 0.000 0.267 143 T C 2.075 176.332 174.700 -0.738 0.000 1.039 143 T CA 1.087 62.806 62.100 -0.634 0.000 1.142 143 T CB -0.284 68.138 68.868 -0.745 0.000 0.866 143 T HN 0.249 nan 8.240 nan 0.000 0.444 144 R N 0.936 121.115 120.500 -0.535 0.000 2.083 144 R HA -0.062 4.279 4.340 0.002 0.000 0.237 144 R C 2.634 178.837 176.300 -0.161 0.000 1.137 144 R CA 1.385 57.273 56.100 -0.352 0.000 0.951 144 R CB -0.153 30.048 30.300 -0.164 0.000 0.851 144 R HN 0.361 nan 8.270 nan 0.000 0.434 145 R N 0.606 121.019 120.500 -0.145 0.000 2.073 145 R HA -0.153 4.188 4.340 0.002 0.000 0.234 145 R C 2.363 178.653 176.300 -0.017 0.000 1.134 145 R CA 2.032 58.095 56.100 -0.061 0.000 0.952 145 R CB -0.234 30.014 30.300 -0.085 0.000 0.850 145 R HN 0.347 nan 8.270 nan 0.000 0.433 146 K N -0.555 119.818 120.400 -0.046 0.000 2.155 146 K HA -0.132 4.189 4.320 0.002 0.000 0.203 146 K C 1.553 178.281 176.600 0.214 0.000 1.052 146 K CA 1.069 57.388 56.287 0.054 0.000 0.948 146 K CB -0.159 32.365 32.500 0.040 0.000 0.728 146 K HN 0.152 nan 8.250 nan 0.000 0.448 147 W N 2.555 123.771 121.300 -0.140 0.000 2.436 147 W HA 0.073 4.734 4.660 0.002 0.000 0.284 147 W C 1.897 178.427 176.519 0.018 0.000 1.225 147 W CA 0.351 57.610 57.345 -0.143 0.000 1.271 147 W CB -0.467 28.724 29.460 -0.448 0.000 1.114 147 W HN 0.231 nan 8.180 nan 0.000 0.559 148 E N -0.038 120.320 120.200 0.263 0.000 2.051 148 E HA -0.282 4.069 4.350 0.002 0.000 0.192 148 E C 1.990 178.688 176.600 0.164 0.000 0.991 148 E CA 1.595 58.144 56.400 0.249 0.000 0.799 148 E CB -0.394 29.419 29.700 0.189 0.000 0.748 148 E HN 0.311 nan 8.360 nan 0.000 0.449 149 Q N 0.313 120.183 119.800 0.116 0.000 2.084 149 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 149 Q C 1.864 177.902 176.000 0.063 0.000 0.978 149 Q CA 1.534 57.382 55.803 0.075 0.000 0.844 149 Q CB -0.054 28.715 28.738 0.051 0.000 0.898 149 Q HN 0.228 nan 8.270 nan 0.000 0.426 150 A N -0.550 122.311 122.820 0.068 0.000 2.218 150 A HA 0.293 4.614 4.320 0.002 0.000 0.209 150 A C 1.368 178.947 177.584 -0.009 0.000 1.168 150 A CA 0.725 52.767 52.037 0.008 0.000 0.804 150 A CB -0.331 18.652 19.000 -0.028 0.000 0.834 150 A HN 0.622 nan 8.150 nan 0.000 0.482 151 G N -1.390 107.448 108.800 0.063 0.000 2.198 151 G HA2 -0.037 3.924 3.960 0.002 0.000 0.257 151 G HA3 -0.037 3.924 3.960 0.002 0.000 0.257 151 G C 1.005 175.952 174.900 0.077 0.000 1.042 151 G CA 0.814 45.967 45.100 0.088 0.000 0.791 151 G HN 1.328 nan 8.290 nan 0.000 0.502 152 A N -0.232 122.633 122.820 0.075 0.000 1.940 152 A HA 0.257 4.578 4.320 0.002 0.000 0.219 152 A C 2.857 180.640 177.584 0.331 0.000 1.176 152 A CA 2.681 54.690 52.037 -0.047 0.000 0.631 152 A CB -0.767 18.038 19.000 -0.324 0.000 0.814 152 A HN 1.949 nan 8.150 nan 0.000 0.446 153 A N -0.208 122.962 122.820 0.583 0.000 1.883 153 A HA -0.173 4.148 4.320 0.002 0.000 0.217 153 A C 1.873 179.578 177.584 0.202 0.000 1.186 153 A CA 2.062 54.318 52.037 0.365 0.000 0.624 153 A CB -0.550 18.520 19.000 0.116 0.000 0.822 153 A HN 0.487 nan 8.150 nan 0.000 0.444 154 E N -1.336 118.956 120.200 0.153 0.000 2.077 154 E HA -0.180 4.171 4.350 0.002 0.000 0.193 154 E C 1.747 178.402 176.600 0.091 0.000 0.989 154 E CA 1.474 57.932 56.400 0.096 0.000 0.800 154 E CB -0.547 29.201 29.700 0.079 0.000 0.746 154 E HN 0.793 nan 8.360 nan 0.000 0.452 155 Y N -0.357 119.891 120.300 -0.088 0.000 2.114 155 Y HA -0.320 4.231 4.550 0.002 0.000 0.284 155 Y C 1.772 177.578 175.900 -0.156 0.000 1.143 155 Y CA 1.710 59.689 58.100 -0.202 0.000 1.135 155 Y CB -0.281 37.927 38.460 -0.421 0.000 0.980 155 Y HN 0.052 nan 8.280 nan 0.000 0.499 156 Y N 0.195 120.602 120.300 0.179 0.000 2.224 156 Y HA -0.195 4.356 4.550 0.001 0.000 0.289 156 Y C 2.760 178.701 175.900 0.068 0.000 1.146 156 Y CA 1.675 59.835 58.100 0.099 0.000 1.182 156 Y CB -0.871 37.700 38.460 0.185 0.000 0.983 156 Y HN 0.097 nan 8.280 nan 0.000 0.524 157 R N 0.521 121.132 120.500 0.185 0.000 2.091 157 R HA -0.212 4.129 4.340 0.002 0.000 0.238 157 R C 2.354 178.682 176.300 0.046 0.000 1.136 157 R CA 1.396 57.548 56.100 0.087 0.000 0.959 157 R CB -0.465 29.861 30.300 0.044 0.000 0.856 157 R HN 0.311 nan 8.270 nan 0.000 0.437 158 A N 0.149 122.980 122.820 0.018 0.000 1.908 158 A HA -0.249 4.072 4.320 0.002 0.000 0.218 158 A C 2.036 179.626 177.584 0.010 0.000 1.181 158 A CA 1.577 53.606 52.037 -0.013 0.000 0.627 158 A CB -0.934 18.030 19.000 -0.061 0.000 0.818 158 A HN 0.663 nan 8.150 nan 0.000 0.445 159 Y N 0.423 120.670 120.300 -0.088 0.000 2.133 159 Y HA -0.105 4.445 4.550 0.001 0.000 0.287 159 Y C 1.961 177.884 175.900 0.039 0.000 1.134 159 Y CA 1.776 59.848 58.100 -0.047 0.000 1.133 159 Y CB -0.413 37.990 38.460 -0.095 0.000 0.987 159 Y HN 0.194 nan 8.280 nan 0.000 0.502 160 L N 0.180 121.378 121.223 -0.041 0.000 2.079 160 L HA -0.223 4.118 4.340 0.002 0.000 0.210 160 L C 2.199 179.003 176.870 -0.110 0.000 1.081 160 L CA 1.890 56.681 54.840 -0.081 0.000 0.752 160 L CB -0.542 41.566 42.059 0.082 0.000 0.896 160 L HN 0.298 nan 8.230 nan 0.000 0.433 161 E N -0.671 119.485 120.200 -0.073 0.000 2.427 161 E HA -0.029 4.322 4.350 0.002 0.000 0.196 161 E C 1.571 178.126 176.600 -0.074 0.000 1.028 161 E CA 0.539 56.902 56.400 -0.061 0.000 0.864 161 E CB 0.221 29.898 29.700 -0.039 0.000 0.813 161 E HN 0.573 nan 8.360 nan 0.000 0.514 162 G N 0.540 109.278 108.800 -0.104 0.000 2.477 162 G HA2 -0.062 3.899 3.960 0.002 0.000 0.197 162 G HA3 -0.062 3.899 3.960 0.002 0.000 0.197 162 G C 0.982 175.829 174.900 -0.089 0.000 1.860 162 G CA -0.210 44.843 45.100 -0.079 0.000 0.714 162 G HN 0.031 nan 8.290 nan 0.000 0.782 163 E N -0.414 119.742 120.200 -0.073 0.000 2.147 163 E HA -0.224 4.127 4.350 0.002 0.000 0.199 163 E C 2.427 179.048 176.600 0.035 0.000 1.005 163 E CA 1.397 57.835 56.400 0.063 0.000 0.810 163 E CB -0.204 29.624 29.700 0.214 0.000 0.736 163 E HN 0.348 nan 8.360 nan 0.000 0.460 164 c N -0.461 117.902 118.600 -0.396 0.000 2.436 164 c HA -0.113 4.458 4.570 0.002 0.000 0.277 164 c C 2.654 176.775 174.090 0.052 0.000 1.241 164 c CA 0.929 57.135 56.329 -0.205 0.000 1.721 164 c CB -0.872 41.428 42.510 -0.351 0.000 2.043 164 c HN 0.290 nan 8.230 nan 0.000 0.472 165 V N 0.937 120.840 119.914 -0.017 0.000 2.295 165 V HA -0.220 3.901 4.120 0.002 0.000 0.246 165 V C 2.405 178.510 176.094 0.017 0.000 1.049 165 V CA 2.514 64.821 62.300 0.012 0.000 1.024 165 V CB -0.832 30.974 31.823 -0.029 0.000 0.648 165 V HN 0.617 nan 8.190 nan 0.000 0.447 166 E N -1.271 118.917 120.200 -0.020 0.000 2.077 166 E HA -0.252 4.099 4.350 0.002 0.000 0.193 166 E C 2.039 178.520 176.600 -0.199 0.000 0.989 166 E CA 1.715 58.053 56.400 -0.102 0.000 0.800 166 E CB -0.236 29.371 29.700 -0.156 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.452 167 W N 0.750 121.994 121.300 -0.093 0.000 2.388 167 W HA -0.104 4.556 4.660 0.001 0.000 0.294 167 W C 2.171 178.459 176.519 -0.386 0.000 1.212 167 W CA 0.218 57.404 57.345 -0.264 0.000 1.271 167 W CB -0.360 29.044 29.460 -0.092 0.000 1.126 167 W HN 0.120 nan 8.180 nan 0.000 0.535 168 L N 0.069 121.377 121.223 0.142 0.000 2.012 168 L HA -0.260 4.081 4.340 0.002 0.000 0.210 168 L C 2.432 179.326 176.870 0.039 0.000 1.073 168 L CA 2.497 57.436 54.840 0.166 0.000 0.748 168 L CB -1.463 40.697 42.059 0.168 0.000 0.891 168 L HN 0.095 nan 8.230 nan 0.000 0.431 169 H N -0.610 118.398 119.070 -0.102 0.000 2.387 169 H HA -0.177 4.380 4.556 0.002 0.000 0.299 169 H C 2.394 177.612 175.328 -0.184 0.000 1.099 169 H CA 2.096 58.057 56.048 -0.145 0.000 1.315 169 H CB 0.006 29.683 29.762 -0.142 0.000 1.380 169 H HN 0.250 nan 8.280 nan 0.000 0.513 170 R N -0.886 119.412 120.500 -0.337 0.000 2.073 170 R HA -0.148 4.193 4.340 0.002 0.000 0.234 170 R C 1.841 178.005 176.300 -0.226 0.000 1.134 170 R CA 1.902 57.752 56.100 -0.416 0.000 0.952 170 R CB -0.500 29.434 30.300 -0.610 0.000 0.850 170 R HN 0.370 nan 8.270 nan 0.000 0.433 171 Y N 0.075 120.383 120.300 0.013 0.000 2.293 171 Y HA -0.065 4.486 4.550 0.001 0.000 0.291 171 Y C 1.955 177.726 175.900 -0.214 0.000 1.137 171 Y CA 0.702 58.844 58.100 0.069 0.000 1.202 171 Y CB -0.474 38.059 38.460 0.121 0.000 0.990 171 Y HN 0.029 nan 8.280 nan 0.000 0.537 172 L N -0.185 120.944 121.223 -0.157 0.000 2.056 172 L HA -0.225 4.116 4.340 0.002 0.000 0.207 172 L C 2.371 179.039 176.870 -0.338 0.000 1.078 172 L CA 1.470 56.106 54.840 -0.339 0.000 0.749 172 L CB -0.496 41.354 42.059 -0.348 0.000 0.901 172 L HN 0.103 nan 8.230 nan 0.000 0.433 173 K N -0.051 120.153 120.400 -0.326 0.000 2.103 173 K HA -0.174 4.147 4.320 0.002 0.000 0.207 173 K C 1.873 178.370 176.600 -0.172 0.000 1.048 173 K CA 1.557 57.680 56.287 -0.273 0.000 0.930 173 K CB -0.149 32.152 32.500 -0.333 0.000 0.716 173 K HN 0.271 nan 8.250 nan 0.000 0.444 174 N N 0.131 118.771 118.700 -0.101 0.000 2.142 174 N HA -0.076 4.665 4.740 0.002 0.000 0.186 174 N C 0.990 176.451 175.510 -0.083 0.000 1.023 174 N CA 1.096 54.173 53.050 0.045 0.000 0.852 174 N CB -0.431 38.257 38.487 0.335 0.000 0.998 174 N HN 0.185 nan 8.380 nan 0.000 0.424 175 G N 0.000 108.494 108.800 -0.510 0.000 5.446 175 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 175 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 175 G CA 0.000 44.528 45.100 -0.954 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925