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 1fmz_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFDDDLVDAE GNLVEKGGTY YLLPHIWAHG GGIETAKTGN EPcPLTVVRS DATA SEQUENCE PNEVSKGEPI RISSQFLSLF IPRGSLVALG FANPPScAAS PWWTVVDSPQ DATA SEQUENCE GPAVKLSQQK LPEKDILVFK FEKVSHSNIH VYKLLYcQHD EEDVKcDQYI DATA SEQUENCE GIHRDRNGNR RLVVTEENPL ELVLLKAKS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.704 176.600 0.174 0.000 1.382 2 E CA 0.000 56.451 56.400 0.085 0.000 0.976 2 E CB 0.000 29.743 29.700 0.072 0.000 0.812 3 F N 1.048 120.997 119.950 -0.003 0.000 2.540 3 F HA 0.632 5.159 4.527 0.000 0.000 0.317 3 F C 0.060 175.861 175.800 0.002 0.000 1.104 3 F CA -1.323 56.676 58.000 -0.001 0.000 0.913 3 F CB 2.368 41.371 39.000 0.005 0.000 1.170 3 F HN 0.620 nan 8.300 nan 0.000 0.450 4 D N 0.896 121.285 120.400 -0.018 0.000 2.301 4 D HA 0.010 4.650 4.640 0.001 0.000 0.206 4 D C -0.177 175.811 176.300 -0.521 0.000 0.979 4 D CA 0.867 54.746 54.000 -0.201 0.000 0.874 4 D CB 0.075 40.838 40.800 -0.061 0.000 0.968 4 D HN 0.561 nan 8.370 nan 0.000 0.510 5 D N 1.692 121.337 120.400 -1.259 0.000 2.803 5 D HA -0.150 4.490 4.640 0.001 0.000 0.233 5 D C -1.050 175.004 176.300 -0.410 0.000 1.182 5 D CA 0.319 53.527 54.000 -1.319 0.000 0.726 5 D CB -0.668 39.393 40.800 -1.232 0.000 0.987 5 D HN 0.145 nan 8.370 nan 0.000 0.412 6 D N 0.380 120.647 120.400 -0.222 0.000 2.368 6 D HA 0.173 4.813 4.640 0.001 0.000 0.240 6 D C 1.171 177.409 176.300 -0.102 0.000 1.169 6 D CA -0.239 53.694 54.000 -0.113 0.000 0.906 6 D CB 0.489 41.241 40.800 -0.080 0.000 1.187 6 D HN 0.309 nan 8.370 nan 0.000 0.435 7 L N 0.698 121.844 121.223 -0.129 0.000 2.485 7 L HA 0.100 4.440 4.340 0.001 0.000 0.275 7 L C 0.049 176.793 176.870 -0.210 0.000 1.207 7 L CA -0.215 54.486 54.840 -0.232 0.000 0.855 7 L CB 0.376 42.160 42.059 -0.460 0.000 1.114 7 L HN -0.028 nan 8.230 nan 0.000 0.485 8 V N 1.496 121.314 119.914 -0.160 0.000 2.513 8 V HA 0.227 4.347 4.120 0.001 0.000 0.299 8 V C -0.152 175.858 176.094 -0.141 0.000 1.035 8 V CA -0.948 61.186 62.300 -0.276 0.000 0.889 8 V CB 1.857 33.208 31.823 -0.787 0.000 0.988 8 V HN 0.844 nan 8.190 nan 0.000 0.440 9 D N 3.906 124.242 120.400 -0.108 0.000 2.414 9 D HA 0.328 4.968 4.640 0.001 0.000 0.251 9 D C 1.177 177.526 176.300 0.081 0.000 1.252 9 D CA 0.054 54.048 54.000 -0.010 0.000 0.999 9 D CB 1.128 41.986 40.800 0.097 0.000 1.093 9 D HN 0.503 nan 8.370 nan 0.000 0.515 10 A N -0.481 122.420 122.820 0.134 0.000 2.070 10 A HA -0.146 4.174 4.320 0.001 0.000 0.220 10 A C 1.622 179.290 177.584 0.140 0.000 1.159 10 A CA 1.142 53.272 52.037 0.155 0.000 0.656 10 A CB -0.652 18.453 19.000 0.175 0.000 0.800 10 A HN 0.667 nan 8.150 nan 0.000 0.453 11 E N -1.663 118.610 120.200 0.121 0.000 2.476 11 E HA 0.321 4.671 4.350 0.001 0.000 0.196 11 E C 0.926 177.575 176.600 0.082 0.000 1.029 11 E CA 0.202 56.662 56.400 0.100 0.000 0.896 11 E CB 0.129 29.884 29.700 0.092 0.000 1.012 11 E HN 0.673 nan 8.360 nan 0.000 0.475 12 G N 1.780 110.626 108.800 0.077 0.000 2.157 12 G HA2 -0.263 3.698 3.960 0.001 0.000 0.248 12 G HA3 -0.263 3.698 3.960 0.001 0.000 0.248 12 G C -0.223 174.671 174.900 -0.010 0.000 0.979 12 G CA -0.151 44.977 45.100 0.047 0.000 0.650 12 G HN 0.308 nan 8.290 nan 0.000 0.529 13 N N -0.005 118.696 118.700 0.002 0.000 2.443 13 N HA 0.613 5.353 4.740 0.001 0.000 0.295 13 N C 0.510 175.992 175.510 -0.047 0.000 1.076 13 N CA -0.936 52.110 53.050 -0.007 0.000 0.919 13 N CB 1.269 39.789 38.487 0.054 0.000 1.176 13 N HN 0.144 nan 8.380 nan 0.000 0.487 14 L N 1.741 122.894 121.223 -0.116 0.000 2.559 14 L HA 0.006 4.347 4.340 0.001 0.000 0.282 14 L C 0.172 177.069 176.870 0.044 0.000 1.232 14 L CA -0.174 54.568 54.840 -0.164 0.000 0.885 14 L CB 0.151 41.877 42.059 -0.555 0.000 1.131 14 L HN 0.308 nan 8.230 nan 0.000 0.498 15 V N 3.832 123.722 119.914 -0.040 0.000 2.540 15 V HA -0.059 4.061 4.120 0.001 0.000 0.297 15 V C 0.598 176.806 176.094 0.190 0.000 1.024 15 V CA 0.018 62.263 62.300 -0.092 0.000 1.105 15 V CB 0.414 31.971 31.823 -0.443 0.000 0.938 15 V HN 0.696 nan 8.190 nan 0.000 0.482 16 E N 4.332 124.710 120.200 0.296 0.000 2.229 16 E HA 0.202 4.552 4.350 0.001 0.000 0.283 16 E C -0.041 176.631 176.600 0.120 0.000 1.030 16 E CA -0.560 55.959 56.400 0.198 0.000 0.836 16 E CB 1.073 30.870 29.700 0.162 0.000 1.068 16 E HN 0.483 nan 8.360 nan 0.000 0.401 17 K N 1.569 121.979 120.400 0.017 0.000 2.416 17 K HA 0.053 4.373 4.320 0.001 0.000 0.283 17 K C 0.768 177.389 176.600 0.035 0.000 1.037 17 K CA 0.934 57.235 56.287 0.024 0.000 0.995 17 K CB 0.192 32.692 32.500 -0.000 0.000 0.938 17 K HN 0.783 nan 8.250 nan 0.000 0.475 18 G N 2.585 111.427 108.800 0.071 0.000 2.176 18 G HA2 -0.240 3.721 3.960 0.001 0.000 0.253 18 G HA3 -0.240 3.721 3.960 0.001 0.000 0.253 18 G C 0.377 175.326 174.900 0.081 0.000 0.979 18 G CA -0.010 45.140 45.100 0.082 0.000 0.641 18 G HN 0.932 nan 8.290 nan 0.000 0.530 19 G N -0.214 108.663 108.800 0.127 0.000 2.537 19 G HA2 0.649 4.609 3.960 0.001 0.000 0.273 19 G HA3 0.649 4.609 3.960 0.001 0.000 0.273 19 G C 0.323 175.256 174.900 0.055 0.000 1.189 19 G CA 0.709 45.864 45.100 0.091 0.000 0.881 19 G HN 1.281 nan 8.290 nan 0.000 0.535 20 T N -1.406 113.005 114.554 -0.238 0.000 2.767 20 T HA 0.631 4.982 4.350 0.001 0.000 0.284 20 T C -1.017 173.290 174.700 -0.655 0.000 0.973 20 T CA -0.499 61.427 62.100 -0.290 0.000 0.996 20 T CB 0.902 69.611 68.868 -0.265 0.000 0.927 20 T HN 0.367 nan 8.240 nan 0.000 0.456 21 Y N 0.672 120.837 120.300 -0.225 0.000 2.545 21 Y HA 0.507 5.058 4.550 0.000 0.000 0.348 21 Y C -0.494 175.258 175.900 -0.246 0.000 1.002 21 Y CA -1.662 56.300 58.100 -0.231 0.000 1.039 21 Y CB 1.712 40.102 38.460 -0.116 0.000 1.271 21 Y HN 0.646 nan 8.280 nan 0.000 0.467 22 Y N 1.904 122.303 120.300 0.165 0.000 2.313 22 Y HA 0.399 4.950 4.550 0.001 0.000 0.332 22 Y C -0.560 175.444 175.900 0.174 0.000 1.071 22 Y CA -0.718 57.473 58.100 0.152 0.000 1.169 22 Y CB 0.656 39.187 38.460 0.119 0.000 1.192 22 Y HN 0.264 nan 8.280 nan 0.000 0.487 23 L N 5.503 126.922 121.223 0.327 0.000 2.314 23 L HA 0.335 4.675 4.340 0.001 0.000 0.275 23 L C -0.642 176.385 176.870 0.262 0.000 1.068 23 L CA -0.054 54.947 54.840 0.268 0.000 0.894 23 L CB -0.155 42.072 42.059 0.280 0.000 1.275 23 L HN 0.486 nan 8.230 nan 0.000 0.432 24 L N 4.459 125.828 121.223 0.244 0.000 2.334 24 L HA 0.588 4.928 4.340 0.001 0.000 0.275 24 L C -2.036 174.965 176.870 0.219 0.000 1.036 24 L CA -2.143 52.828 54.840 0.218 0.000 0.807 24 L CB 1.301 43.485 42.059 0.208 0.000 1.231 24 L HN 0.289 nan 8.230 nan 0.000 0.438 25 P HA -0.045 nan 4.420 nan 0.000 0.268 25 P C 0.287 177.705 177.300 0.197 0.000 1.205 25 P CA 0.075 63.295 63.100 0.199 0.000 0.771 25 P CB 0.403 32.212 31.700 0.181 0.000 0.858 26 H N 3.219 122.328 119.070 0.065 0.000 2.319 26 H HA -0.061 4.496 4.556 0.002 0.000 0.299 26 H C 0.297 175.536 175.328 -0.149 0.000 1.092 26 H CA 0.785 56.826 56.048 -0.012 0.000 1.302 26 H CB 0.265 30.006 29.762 -0.035 0.000 1.373 26 H HN 0.202 nan 8.280 nan 0.000 0.497 27 I N 1.643 121.984 120.570 -0.381 0.000 2.352 27 I HA -0.188 3.982 4.170 0.001 0.000 0.290 27 I C 0.780 176.699 176.117 -0.330 0.000 1.036 27 I CA -0.203 60.699 61.300 -0.665 0.000 1.336 27 I CB 0.420 37.832 38.000 -0.980 0.000 1.407 27 I HN 0.476 nan 8.210 nan 0.000 0.497 28 W N 4.808 125.975 121.300 -0.221 0.000 2.321 28 W HA -0.176 4.483 4.660 -0.001 0.000 0.306 28 W C 2.093 178.570 176.519 -0.070 0.000 1.217 28 W CA 1.142 58.424 57.345 -0.105 0.000 1.257 28 W CB -1.075 28.338 29.460 -0.078 0.000 1.145 28 W HN 0.653 nan 8.180 nan 0.000 0.509 29 A N -0.855 122.028 122.820 0.104 0.000 2.209 29 A HA -0.099 4.221 4.320 0.001 0.000 0.212 29 A C 1.293 179.008 177.584 0.218 0.000 1.158 29 A CA 0.758 52.873 52.037 0.129 0.000 0.742 29 A CB -1.285 17.777 19.000 0.103 0.000 0.790 29 A HN 0.494 nan 8.150 nan 0.000 0.472 30 H N -0.782 118.324 119.070 0.059 0.000 2.536 30 H HA 0.367 4.923 4.556 -0.000 0.000 0.276 30 H C 1.211 176.574 175.328 0.057 0.000 1.019 30 H CA -0.211 55.865 56.048 0.046 0.000 1.159 30 H CB 0.170 29.954 29.762 0.036 0.000 1.373 30 H HN 0.652 nan 8.280 nan 0.000 0.584 31 G N -0.460 108.447 108.800 0.178 0.000 2.362 31 G HA2 0.029 3.990 3.960 0.001 0.000 0.517 31 G HA3 0.029 3.990 3.960 0.001 0.000 0.517 31 G C -0.105 174.865 174.900 0.117 0.000 1.256 31 G CA -0.630 44.542 45.100 0.121 0.000 1.027 31 G HN 0.413 nan 8.290 nan 0.000 0.491 32 G N -1.152 107.706 108.800 0.096 0.000 3.135 32 G HA2 0.871 4.831 3.960 0.001 0.000 0.159 32 G HA3 0.871 4.831 3.960 0.001 0.000 0.159 32 G C 0.798 175.767 174.900 0.116 0.000 1.244 32 G CA 0.488 45.641 45.100 0.087 0.000 0.965 32 G HN 1.801 nan 8.290 nan 0.000 0.599 33 G N -1.249 107.618 108.800 0.113 0.000 2.553 33 G HA2 0.439 4.399 3.960 0.001 0.000 0.278 33 G HA3 0.439 4.399 3.960 0.001 0.000 0.278 33 G C -0.186 174.829 174.900 0.191 0.000 1.349 33 G CA -0.510 44.694 45.100 0.174 0.000 1.037 33 G HN 0.371 nan 8.290 nan 0.000 0.508 34 I N 0.682 121.411 120.570 0.265 0.000 2.440 34 I HA 0.378 4.548 4.170 0.001 0.000 0.294 34 I C 0.515 176.844 176.117 0.353 0.000 0.995 34 I CA -0.189 61.283 61.300 0.287 0.000 1.306 34 I CB 0.890 39.104 38.000 0.357 0.000 1.407 34 I HN 0.899 nan 8.210 nan 0.000 0.501 35 E N 3.440 123.791 120.200 0.252 0.000 2.350 35 E HA 0.614 4.964 4.350 0.001 0.000 0.243 35 E C -1.189 175.399 176.600 -0.020 0.000 0.959 35 E CA -0.754 55.720 56.400 0.123 0.000 0.883 35 E CB 1.740 31.462 29.700 0.036 0.000 1.820 35 E HN 0.490 nan 8.360 nan 0.000 0.441 36 T N -1.808 112.632 114.554 -0.190 0.000 2.930 36 T HA 0.870 5.220 4.350 0.001 0.000 0.290 36 T C -0.554 174.078 174.700 -0.113 0.000 1.052 36 T CA -0.424 61.563 62.100 -0.188 0.000 1.017 36 T CB 1.687 70.364 68.868 -0.318 0.000 1.137 36 T HN 0.848 nan 8.240 nan 0.000 0.511 37 A N 0.945 123.713 122.820 -0.087 0.000 2.587 37 A HA 0.757 5.077 4.320 0.001 0.000 0.293 37 A C -0.887 176.666 177.584 -0.052 0.000 1.087 37 A CA -1.072 50.928 52.037 -0.061 0.000 0.692 37 A CB 1.637 20.610 19.000 -0.044 0.000 1.291 37 A HN 0.965 nan 8.150 nan 0.000 0.407 38 K N 1.547 121.923 120.400 -0.041 0.000 2.268 38 K HA 0.485 4.805 4.320 0.001 0.000 0.276 38 K C -0.064 176.523 176.600 -0.021 0.000 1.080 38 K CA 0.156 56.425 56.287 -0.030 0.000 0.910 38 K CB 0.369 32.853 32.500 -0.028 0.000 1.163 38 K HN 0.895 nan 8.250 nan 0.000 0.465 39 T N 0.621 115.166 114.554 -0.016 0.000 2.927 39 T HA 0.671 5.021 4.350 0.001 0.000 0.286 39 T C 0.904 175.601 174.700 -0.004 0.000 1.040 39 T CA -0.060 62.035 62.100 -0.009 0.000 1.010 39 T CB 1.496 70.361 68.868 -0.005 0.000 1.177 39 T HN 0.705 nan 8.240 nan 0.000 0.546 40 G N 1.931 110.732 108.800 0.000 0.000 2.661 40 G HA2 -0.338 3.622 3.960 0.001 0.000 0.327 40 G HA3 -0.338 3.622 3.960 0.001 0.000 0.327 40 G C 0.626 175.526 174.900 -0.000 0.000 1.320 40 G CA 0.537 45.638 45.100 0.002 0.000 0.997 40 G HN 0.878 nan 8.290 nan 0.000 0.543 41 N N 2.364 121.064 118.700 0.001 0.000 2.314 41 N HA 0.093 4.833 4.740 0.001 0.000 0.200 41 N C 0.513 176.023 175.510 -0.000 0.000 1.135 41 N CA 0.496 53.546 53.050 0.000 0.000 0.835 41 N CB 0.181 38.669 38.487 0.002 0.000 0.989 41 N HN 0.681 nan 8.380 nan 0.000 0.478 42 E N 1.302 121.501 120.200 -0.001 0.000 2.442 42 E HA -0.027 4.323 4.350 0.001 0.000 0.262 42 E C -1.310 175.288 176.600 -0.004 0.000 1.004 42 E CA -1.133 55.266 56.400 -0.002 0.000 0.928 42 E CB 0.739 30.436 29.700 -0.005 0.000 0.937 42 E HN 0.157 nan 8.360 nan 0.000 0.446 43 P HA -0.015 nan 4.420 nan 0.000 0.236 43 P C 0.082 177.377 177.300 -0.008 0.000 1.177 43 P CA 0.448 63.545 63.100 -0.004 0.000 0.773 43 P CB -0.005 31.695 31.700 -0.000 0.000 0.878 44 c N -5.237 113.356 118.600 -0.011 0.000 3.259 44 c HA 0.518 5.088 4.570 0.001 0.000 0.344 44 c C -3.144 170.930 174.090 -0.027 0.000 1.401 44 c CA -2.503 53.814 56.329 -0.020 0.000 1.219 44 c CB 0.701 43.201 42.510 -0.017 0.000 1.521 44 c HN -0.177 nan 8.230 nan 0.000 0.455 45 P HA 0.331 nan 4.420 nan 0.000 0.263 45 P C 0.076 177.342 177.300 -0.056 0.000 1.247 45 P CA 0.538 63.602 63.100 -0.060 0.000 0.876 45 P CB -0.170 31.476 31.700 -0.089 0.000 0.928 46 L N 1.278 122.480 121.223 -0.036 0.000 3.086 46 L HA 0.162 4.502 4.340 0.001 0.000 0.274 46 L C 0.486 177.343 176.870 -0.020 0.000 1.184 46 L CA 0.225 55.056 54.840 -0.014 0.000 1.002 46 L CB 0.420 42.483 42.059 0.006 0.000 1.383 46 L HN 0.154 nan 8.230 nan 0.000 0.582 47 T N 1.314 115.844 114.554 -0.040 0.000 2.771 47 T HA 0.339 4.689 4.350 0.001 0.000 0.291 47 T C 0.123 174.772 174.700 -0.084 0.000 0.954 47 T CA -0.135 61.934 62.100 -0.052 0.000 1.045 47 T CB 2.167 71.012 68.868 -0.039 0.000 0.917 47 T HN -0.236 nan 8.240 nan 0.000 0.484 48 V N 5.448 125.277 119.914 -0.141 0.000 2.461 48 V HA 0.498 4.618 4.120 0.001 0.000 0.275 48 V C 0.476 176.473 176.094 -0.161 0.000 1.047 48 V CA -0.342 61.824 62.300 -0.223 0.000 0.955 48 V CB 0.630 32.071 31.823 -0.636 0.000 0.988 48 V HN 0.781 nan 8.190 nan 0.000 0.471 49 V N 2.859 122.722 119.914 -0.085 0.000 3.167 49 V HA 0.708 4.828 4.120 0.001 0.000 0.310 49 V C -0.474 175.625 176.094 0.010 0.000 1.207 49 V CA -1.358 60.918 62.300 -0.039 0.000 1.059 49 V CB 2.115 33.923 31.823 -0.025 0.000 1.079 49 V HN 0.809 nan 8.190 nan 0.000 0.446 50 R N 1.318 121.835 120.500 0.027 0.000 2.265 50 R HA 0.563 4.903 4.340 0.001 0.000 0.319 50 R C 0.210 176.539 176.300 0.049 0.000 1.006 50 R CA 0.002 56.140 56.100 0.062 0.000 0.880 50 R CB 1.405 31.748 30.300 0.072 0.000 1.077 50 R HN 1.077 nan 8.270 nan 0.000 0.454 51 S N 4.440 120.177 115.700 0.060 0.000 2.552 51 S HA 0.068 4.538 4.470 0.001 0.000 0.289 51 S C -1.417 173.208 174.600 0.041 0.000 1.304 51 S CA -1.202 57.024 58.200 0.044 0.000 1.063 51 S CB 0.852 64.081 63.200 0.049 0.000 0.848 51 S HN 0.647 nan 8.310 nan 0.000 0.499 52 P HA 0.015 nan 4.420 nan 0.000 0.240 52 P C -0.665 176.653 177.300 0.030 0.000 1.190 52 P CA 0.274 63.389 63.100 0.025 0.000 0.781 52 P CB -0.314 31.392 31.700 0.010 0.000 0.931 53 N N 1.260 119.976 118.700 0.025 0.000 2.402 53 N HA 0.077 4.817 4.740 0.001 0.000 0.252 53 N C 0.517 176.043 175.510 0.027 0.000 1.118 53 N CA -0.258 52.803 53.050 0.019 0.000 0.945 53 N CB 0.465 38.956 38.487 0.007 0.000 1.147 53 N HN -0.055 nan 8.380 nan 0.000 0.495 54 E N 0.718 120.938 120.200 0.034 0.000 2.333 54 E HA -0.139 4.212 4.350 0.001 0.000 0.198 54 E C 1.620 178.229 176.600 0.015 0.000 1.007 54 E CA 0.413 56.840 56.400 0.046 0.000 0.845 54 E CB 0.186 29.922 29.700 0.059 0.000 0.766 54 E HN 0.466 nan 8.360 nan 0.000 0.507 55 V N -0.632 119.277 119.914 -0.008 0.000 3.406 55 V HA 0.070 4.190 4.120 0.001 0.000 0.263 55 V C 0.698 176.764 176.094 -0.048 0.000 1.172 55 V CA 0.356 62.635 62.300 -0.036 0.000 1.140 55 V CB 0.432 32.233 31.823 -0.037 0.000 0.784 55 V HN 0.117 nan 8.190 nan 0.000 0.467 56 S N 0.158 115.841 115.700 -0.028 0.000 2.523 56 S HA 0.267 4.737 4.470 0.001 0.000 0.275 56 S C 0.844 175.405 174.600 -0.065 0.000 1.281 56 S CA -0.382 57.792 58.200 -0.043 0.000 1.050 56 S CB 1.009 64.203 63.200 -0.010 0.000 0.937 56 S HN 0.582 nan 8.310 nan 0.000 0.492 57 K N 3.425 123.724 120.400 -0.168 0.000 2.444 57 K HA 0.212 4.533 4.320 0.001 0.000 0.193 57 K C 1.315 177.854 176.600 -0.101 0.000 1.024 57 K CA 0.377 56.487 56.287 -0.295 0.000 1.077 57 K CB -0.269 31.710 32.500 -0.868 0.000 0.833 57 K HN 0.934 nan 8.250 nan 0.000 0.517 58 G N 1.923 110.727 108.800 0.007 0.000 2.601 58 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 58 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 58 G C -0.666 174.396 174.900 0.269 0.000 1.294 58 G CA -0.517 44.672 45.100 0.149 0.000 0.912 58 G HN 0.174 nan 8.290 nan 0.000 0.574 59 E N 1.376 121.794 120.200 0.363 0.000 2.318 59 E HA 0.453 4.803 4.350 0.001 0.000 0.265 59 E C -2.166 174.691 176.600 0.429 0.000 1.069 59 E CA -1.480 55.165 56.400 0.410 0.000 0.893 59 E CB 0.867 30.866 29.700 0.500 0.000 1.076 59 E HN 0.247 nan 8.360 nan 0.000 0.414 60 P HA 0.191 nan 4.420 nan 0.000 0.276 60 P C -0.557 176.752 177.300 0.015 0.000 1.235 60 P CA -0.043 63.016 63.100 -0.068 0.000 0.772 60 P CB 0.490 32.086 31.700 -0.173 0.000 0.871 61 I N 3.454 123.991 120.570 -0.056 0.000 2.465 61 I HA 0.346 4.516 4.170 0.001 0.000 0.291 61 I C 0.778 176.835 176.117 -0.101 0.000 1.014 61 I CA -0.916 60.319 61.300 -0.108 0.000 1.093 61 I CB 1.595 39.515 38.000 -0.133 0.000 1.267 61 I HN 0.226 nan 8.210 nan 0.000 0.431 62 R N 5.883 126.296 120.500 -0.145 0.000 2.390 62 R HA 0.582 4.922 4.340 0.001 0.000 0.291 62 R C -0.613 175.699 176.300 0.020 0.000 1.070 62 R CA -0.360 55.715 56.100 -0.042 0.000 1.014 62 R CB 1.123 31.388 30.300 -0.058 0.000 1.007 62 R HN 0.473 nan 8.270 nan 0.000 0.466 63 I N 1.986 122.615 120.570 0.098 0.000 2.382 63 I HA 0.204 4.374 4.170 0.001 0.000 0.285 63 I C -0.460 175.713 176.117 0.093 0.000 1.007 63 I CA -0.260 61.085 61.300 0.076 0.000 1.142 63 I CB 1.811 39.830 38.000 0.030 0.000 1.289 63 I HN 0.496 nan 8.210 nan 0.000 0.453 64 S N 3.742 119.492 115.700 0.082 0.000 2.500 64 S HA 0.503 4.973 4.470 0.001 0.000 0.301 64 S C -0.100 174.458 174.600 -0.070 0.000 1.092 64 S CA -0.754 57.457 58.200 0.017 0.000 1.030 64 S CB 1.993 65.198 63.200 0.010 0.000 1.031 64 S HN 0.725 nan 8.310 nan 0.000 0.483 65 S N 2.042 117.703 115.700 -0.065 0.000 2.707 65 S HA 0.226 4.696 4.470 0.001 0.000 0.276 65 S C 1.112 175.571 174.600 -0.236 0.000 1.179 65 S CA -0.583 57.538 58.200 -0.133 0.000 0.992 65 S CB 0.625 63.797 63.200 -0.046 0.000 1.030 65 S HN 0.702 nan 8.310 nan 0.000 0.554 66 Q N -0.188 119.352 119.800 -0.434 0.000 2.436 66 Q HA 0.089 4.429 4.340 0.001 0.000 0.209 66 Q C -0.413 175.339 176.000 -0.414 0.000 0.965 66 Q CA 0.600 56.117 55.803 -0.478 0.000 0.910 66 Q CB -0.662 27.714 28.738 -0.604 0.000 0.980 66 Q HN 0.621 nan 8.270 nan 0.000 0.491 67 F N 0.453 120.373 119.950 -0.050 0.000 2.375 67 F HA 0.276 4.803 4.527 0.001 0.000 0.317 67 F C 1.570 177.345 175.800 -0.040 0.000 1.124 67 F CA -1.217 56.759 58.000 -0.040 0.000 1.050 67 F CB 0.412 39.395 39.000 -0.030 0.000 1.314 67 F HN -0.233 nan 8.300 nan 0.000 0.511 68 L N 0.101 121.439 121.223 0.192 0.000 2.567 68 L HA 0.103 4.444 4.340 0.001 0.000 0.225 68 L C 0.719 177.612 176.870 0.039 0.000 1.119 68 L CA 0.109 54.994 54.840 0.075 0.000 0.871 68 L CB -0.535 41.551 42.059 0.044 0.000 1.036 68 L HN 0.451 nan 8.230 nan 0.000 0.459 69 S N 0.308 116.046 115.700 0.063 0.000 2.563 69 S HA -0.019 4.451 4.470 0.001 0.000 0.269 69 S C 1.370 175.922 174.600 -0.079 0.000 1.364 69 S CA -0.212 57.989 58.200 0.001 0.000 1.010 69 S CB 0.673 63.895 63.200 0.037 0.000 0.877 69 S HN 0.180 nan 8.310 nan 0.000 0.549 70 L N -0.384 120.709 121.223 -0.217 0.000 2.179 70 L HA 0.106 4.446 4.340 0.001 0.000 0.208 70 L C 0.246 176.726 176.870 -0.651 0.000 1.096 70 L CA 1.065 55.603 54.840 -0.504 0.000 0.779 70 L CB -0.230 41.348 42.059 -0.802 0.000 0.922 70 L HN 0.488 nan 8.230 nan 0.000 0.443 71 F N -1.223 118.739 119.950 0.020 0.000 2.611 71 F HA 0.500 5.027 4.527 0.000 0.000 0.374 71 F C 0.091 175.897 175.800 0.010 0.000 1.110 71 F CA -0.922 57.081 58.000 0.004 0.000 1.090 71 F CB 1.234 40.230 39.000 -0.007 0.000 1.388 71 F HN -0.377 nan 8.300 nan 0.000 0.501 72 I N 2.052 122.743 120.570 0.201 0.000 2.448 72 I HA 0.296 4.466 4.170 0.001 0.000 0.281 72 I C -2.665 173.491 176.117 0.065 0.000 1.027 72 I CA -2.206 59.159 61.300 0.108 0.000 1.111 72 I CB 1.558 39.578 38.000 0.034 0.000 1.236 72 I HN 0.083 nan 8.210 nan 0.000 0.452 73 P HA -0.000 nan 4.420 nan 0.000 0.264 73 P C 0.572 177.879 177.300 0.013 0.000 1.183 73 P CA -0.196 62.914 63.100 0.018 0.000 0.763 73 P CB 0.468 32.194 31.700 0.044 0.000 0.807 74 R N 2.642 123.122 120.500 -0.034 0.000 2.280 74 R HA -0.002 4.338 4.340 0.001 0.000 0.207 74 R C 1.464 177.788 176.300 0.040 0.000 1.043 74 R CA 1.519 57.625 56.100 0.009 0.000 1.006 74 R CB -1.048 29.279 30.300 0.044 0.000 0.885 74 R HN 0.518 nan 8.270 nan 0.000 0.467 75 G N 0.694 109.510 108.800 0.025 0.000 3.141 75 G HA2 0.044 4.004 3.960 0.001 0.000 0.218 75 G HA3 0.044 4.004 3.960 0.001 0.000 0.218 75 G C -0.263 174.666 174.900 0.049 0.000 1.170 75 G CA -0.420 44.700 45.100 0.033 0.000 0.769 75 G HN 0.208 nan 8.290 nan 0.000 0.546 76 S N 0.292 116.035 115.700 0.072 0.000 2.565 76 S HA 0.410 4.880 4.470 0.001 0.000 0.276 76 S C 0.255 174.833 174.600 -0.037 0.000 1.326 76 S CA -0.520 57.717 58.200 0.061 0.000 1.045 76 S CB 1.691 64.962 63.200 0.117 0.000 0.918 76 S HN 0.166 nan 8.310 nan 0.000 0.505 77 L N 2.796 123.943 121.223 -0.127 0.000 2.439 77 L HA 0.445 4.785 4.340 0.001 0.000 0.269 77 L C 0.108 176.894 176.870 -0.141 0.000 1.179 77 L CA -0.375 54.377 54.840 -0.147 0.000 0.828 77 L CB 0.530 42.468 42.059 -0.201 0.000 1.106 77 L HN 0.524 nan 8.230 nan 0.000 0.467 78 V N -0.308 119.549 119.914 -0.093 0.000 3.078 78 V HA 0.932 5.052 4.120 0.001 0.000 0.311 78 V C -0.452 175.627 176.094 -0.026 0.000 1.138 78 V CA -0.836 61.422 62.300 -0.071 0.000 1.007 78 V CB 1.704 33.519 31.823 -0.014 0.000 1.045 78 V HN 0.805 nan 8.190 nan 0.000 0.432 79 A N 3.178 125.953 122.820 -0.076 0.000 2.325 79 A HA 0.942 5.263 4.320 0.001 0.000 0.333 79 A C -0.776 176.833 177.584 0.042 0.000 1.155 79 A CA -0.797 51.221 52.037 -0.033 0.000 0.814 79 A CB 1.132 19.881 19.000 -0.418 0.000 1.206 79 A HN 1.035 nan 8.150 nan 0.000 0.482 80 L N 1.713 122.915 121.223 -0.035 0.000 2.381 80 L HA 0.706 5.046 4.340 0.001 0.000 0.274 80 L C 0.355 176.844 176.870 -0.636 0.000 0.988 80 L CA -0.401 54.105 54.840 -0.557 0.000 0.824 80 L CB 2.286 43.428 42.059 -1.528 0.000 1.263 80 L HN 0.869 nan 8.230 nan 0.000 0.410 81 G N 1.548 110.022 108.800 -0.542 0.000 2.612 81 G HA2 0.623 4.583 3.960 0.001 0.000 0.298 81 G HA3 0.623 4.583 3.960 0.001 0.000 0.298 81 G C -1.254 173.348 174.900 -0.497 0.000 1.336 81 G CA -0.560 44.150 45.100 -0.650 0.000 0.953 81 G HN 0.249 nan 8.290 nan 0.000 0.482 82 F N 1.408 121.324 119.950 -0.058 0.000 2.543 82 F HA 0.321 4.848 4.527 0.000 0.000 0.375 82 F C 1.838 177.554 175.800 -0.140 0.000 1.075 82 F CA 0.293 58.287 58.000 -0.010 0.000 1.225 82 F CB 1.571 40.610 39.000 0.065 0.000 1.099 82 F HN 0.582 nan 8.300 nan 0.000 0.561 83 A N 3.605 126.457 122.820 0.054 0.000 1.933 83 A HA -0.186 4.134 4.320 0.001 0.000 0.218 83 A C 0.569 178.159 177.584 0.010 0.000 1.175 83 A CA 1.228 53.251 52.037 -0.023 0.000 0.628 83 A CB -0.617 18.365 19.000 -0.030 0.000 0.814 83 A HN 0.857 nan 8.150 nan 0.000 0.444 84 N N 0.591 119.334 118.700 0.073 0.000 2.804 84 N HA 0.335 5.076 4.740 0.001 0.000 0.251 84 N C -3.030 172.497 175.510 0.027 0.000 1.250 84 N CA -1.267 51.805 53.050 0.037 0.000 0.820 84 N CB 1.524 40.026 38.487 0.025 0.000 1.156 84 N HN 0.262 nan 8.380 nan 0.000 0.512 85 P HA 0.224 nan 4.420 nan 0.000 0.274 85 P C -2.476 174.779 177.300 -0.075 0.000 1.231 85 P CA -1.000 62.093 63.100 -0.012 0.000 0.790 85 P CB -0.027 31.704 31.700 0.052 0.000 0.951 86 P HA -0.036 nan 4.420 nan 0.000 0.266 86 P C 1.199 178.472 177.300 -0.045 0.000 1.193 86 P CA 0.184 63.227 63.100 -0.095 0.000 0.770 86 P CB 0.233 31.867 31.700 -0.110 0.000 0.836 87 S N 1.351 117.031 115.700 -0.035 0.000 2.383 87 S HA -0.177 4.293 4.470 0.001 0.000 0.229 87 S C 1.789 176.385 174.600 -0.007 0.000 1.030 87 S CA 1.632 59.822 58.200 -0.017 0.000 1.002 87 S CB -0.759 62.432 63.200 -0.016 0.000 0.829 87 S HN 0.724 nan 8.310 nan 0.000 0.467 88 c N 1.367 119.961 118.600 -0.009 0.000 2.456 88 c HA 0.651 5.221 4.570 0.001 0.000 0.279 88 c C 1.345 175.444 174.090 0.014 0.000 1.427 88 c CA -0.775 55.554 56.329 0.001 0.000 1.778 88 c CB -2.057 40.451 42.510 -0.003 0.000 1.842 88 c HN 0.573 nan 8.230 nan 0.000 0.531 89 A N 0.596 123.426 122.820 0.016 0.000 2.425 89 A HA 0.622 4.942 4.320 0.001 0.000 0.249 89 A C 1.481 179.093 177.584 0.047 0.000 1.084 89 A CA 0.440 52.503 52.037 0.043 0.000 0.781 89 A CB 0.261 19.299 19.000 0.064 0.000 1.019 89 A HN 1.065 nan 8.150 nan 0.000 0.490 90 A N 1.593 124.452 122.820 0.065 0.000 2.123 90 A HA 0.401 4.721 4.320 0.001 0.000 0.214 90 A C 1.177 178.806 177.584 0.075 0.000 1.152 90 A CA 1.343 53.419 52.037 0.065 0.000 0.728 90 A CB -0.442 18.602 19.000 0.072 0.000 0.814 90 A HN 1.911 nan 8.150 nan 0.000 0.464 91 S N -3.093 112.660 115.700 0.088 0.000 2.656 91 S HA 0.557 5.028 4.470 0.001 0.000 0.273 91 S C -2.808 171.786 174.600 -0.010 0.000 1.168 91 S CA -0.588 57.648 58.200 0.060 0.000 0.817 91 S CB 1.263 64.585 63.200 0.204 0.000 1.146 91 S HN -0.083 nan 8.310 nan 0.000 0.475 92 P HA 0.162 nan 4.420 nan 0.000 0.227 92 P C -0.288 176.923 177.300 -0.148 0.000 1.161 92 P CA 0.367 63.299 63.100 -0.279 0.000 0.788 92 P CB -0.186 31.116 31.700 -0.663 0.000 0.822 93 W N 0.379 121.793 121.300 0.189 0.000 2.251 93 W HA 0.101 4.761 4.660 0.001 0.000 0.327 93 W C 0.326 177.061 176.519 0.360 0.000 1.361 93 W CA -1.195 56.258 57.345 0.181 0.000 1.234 93 W CB -0.019 29.507 29.460 0.109 0.000 1.212 93 W HN -0.073 nan 8.180 nan 0.000 0.557 94 W N 1.976 123.477 121.300 0.335 0.000 2.161 94 W HA 0.474 5.134 4.660 0.001 0.000 0.344 94 W C 0.473 177.194 176.519 0.336 0.000 1.262 94 W CA -0.917 56.594 57.345 0.278 0.000 1.270 94 W CB 0.209 29.788 29.460 0.198 0.000 1.126 94 W HN 0.091 nan 8.180 nan 0.000 0.598 95 T N -0.096 114.744 114.554 0.477 0.000 2.816 95 T HA 0.623 4.973 4.350 0.001 0.000 0.299 95 T C -1.661 173.136 174.700 0.162 0.000 1.230 95 T CA -0.589 61.673 62.100 0.271 0.000 1.007 95 T CB 1.293 70.269 68.868 0.181 0.000 1.289 95 T HN 0.050 nan 8.240 nan 0.000 0.508 96 V N 2.581 122.489 119.914 -0.011 0.000 2.448 96 V HA 0.642 4.762 4.120 0.001 0.000 0.295 96 V C -0.521 175.501 176.094 -0.119 0.000 1.025 96 V CA -0.601 61.594 62.300 -0.176 0.000 0.859 96 V CB 1.603 33.032 31.823 -0.655 0.000 0.988 96 V HN 0.712 nan 8.190 nan 0.000 0.431 97 V N 4.065 123.927 119.914 -0.086 0.000 2.409 97 V HA 0.401 4.522 4.120 0.001 0.000 0.291 97 V C -0.127 175.937 176.094 -0.050 0.000 1.020 97 V CA -0.892 61.383 62.300 -0.041 0.000 0.848 97 V CB 1.712 33.529 31.823 -0.010 0.000 0.990 97 V HN 0.821 nan 8.190 nan 0.000 0.430 98 D N 2.906 123.289 120.400 -0.028 0.000 2.364 98 D HA 0.383 5.023 4.640 0.001 0.000 0.236 98 D C 0.397 176.687 176.300 -0.018 0.000 1.221 98 D CA 0.439 54.426 54.000 -0.020 0.000 0.891 98 D CB 1.272 42.074 40.800 0.003 0.000 1.190 98 D HN 0.775 nan 8.370 nan 0.000 0.449 99 S N -0.983 114.706 115.700 -0.018 0.000 2.615 99 S HA 0.445 4.916 4.470 0.001 0.000 0.269 99 S C -2.425 172.165 174.600 -0.017 0.000 1.161 99 S CA -0.956 57.234 58.200 -0.017 0.000 0.817 99 S CB 1.563 64.749 63.200 -0.023 0.000 1.131 99 S HN 0.031 nan 8.310 nan 0.000 0.467 100 P HA -0.027 nan 4.420 nan 0.000 0.216 100 P C 1.019 178.304 177.300 -0.025 0.000 1.150 100 P CA 1.085 64.175 63.100 -0.016 0.000 0.837 100 P CB 0.108 31.800 31.700 -0.014 0.000 0.786 101 Q N -0.442 119.335 119.800 -0.039 0.000 2.280 101 Q HA 0.268 4.608 4.340 0.001 0.000 0.202 101 Q C 0.457 176.419 176.000 -0.064 0.000 0.903 101 Q CA 0.345 56.111 55.803 -0.061 0.000 0.948 101 Q CB 0.128 28.808 28.738 -0.097 0.000 1.058 101 Q HN 0.215 nan 8.270 nan 0.000 0.493 102 G N 1.255 110.030 108.800 -0.042 0.000 2.440 102 G HA2 -0.113 3.847 3.960 0.001 0.000 0.684 102 G HA3 -0.113 3.847 3.960 0.001 0.000 0.684 102 G C -3.149 171.726 174.900 -0.042 0.000 1.309 102 G CA -1.209 43.871 45.100 -0.034 0.000 0.931 102 G HN -0.022 nan 8.290 nan 0.000 0.612 103 P HA 0.499 nan 4.420 nan 0.000 0.271 103 P C -0.026 177.213 177.300 -0.101 0.000 1.216 103 P CA 0.690 63.730 63.100 -0.099 0.000 0.771 103 P CB 1.275 32.872 31.700 -0.171 0.000 0.864 104 A N 3.114 125.878 122.820 -0.092 0.000 2.384 104 A HA 0.588 4.909 4.320 0.001 0.000 0.312 104 A C -0.733 176.817 177.584 -0.057 0.000 1.113 104 A CA -0.720 51.281 52.037 -0.059 0.000 0.779 104 A CB 1.122 20.103 19.000 -0.032 0.000 1.307 104 A HN 0.311 nan 8.150 nan 0.000 0.436 105 V N 2.962 122.858 119.914 -0.030 0.000 2.432 105 V HA 0.381 4.501 4.120 0.001 0.000 0.271 105 V C -0.077 175.986 176.094 -0.052 0.000 1.046 105 V CA -0.158 62.139 62.300 -0.006 0.000 0.945 105 V CB 0.468 32.265 31.823 -0.044 0.000 0.992 105 V HN 0.815 nan 8.190 nan 0.000 0.471 106 K N 4.420 124.825 120.400 0.008 0.000 2.480 106 K HA 0.657 4.977 4.320 0.001 0.000 0.258 106 K C -0.804 175.850 176.600 0.091 0.000 0.990 106 K CA -0.787 55.509 56.287 0.014 0.000 0.857 106 K CB 2.704 35.221 32.500 0.029 0.000 1.384 106 K HN 0.361 nan 8.250 nan 0.000 0.446 107 L N 0.125 121.407 121.223 0.098 0.000 2.448 107 L HA 0.487 4.827 4.340 0.001 0.000 0.258 107 L C 0.538 177.484 176.870 0.127 0.000 1.104 107 L CA -0.603 54.338 54.840 0.168 0.000 0.800 107 L CB 1.292 43.450 42.059 0.165 0.000 1.241 107 L HN 0.565 nan 8.230 nan 0.000 0.472 108 S N -1.224 114.558 115.700 0.137 0.000 2.549 108 S HA 0.263 4.734 4.470 0.001 0.000 0.280 108 S C -0.129 174.525 174.600 0.089 0.000 1.109 108 S CA -0.624 57.639 58.200 0.106 0.000 0.905 108 S CB 1.922 65.193 63.200 0.119 0.000 1.081 108 S HN 0.653 nan 8.310 nan 0.000 0.477 109 Q N 1.370 121.209 119.800 0.065 0.000 2.444 109 Q HA 0.103 4.444 4.340 0.001 0.000 0.206 109 Q C 0.317 176.350 176.000 0.055 0.000 0.948 109 Q CA 0.279 56.113 55.803 0.052 0.000 0.946 109 Q CB 0.163 28.923 28.738 0.036 0.000 1.027 109 Q HN 0.730 nan 8.270 nan 0.000 0.513 110 Q N -0.974 118.866 119.800 0.068 0.000 2.528 110 Q HA 0.531 4.872 4.340 0.001 0.000 0.289 110 Q C -1.257 174.797 176.000 0.091 0.000 1.091 110 Q CA -1.160 54.684 55.803 0.067 0.000 0.797 110 Q CB 1.227 29.999 28.738 0.056 0.000 1.466 110 Q HN -0.290 nan 8.270 nan 0.000 0.436 111 K N 1.058 121.510 120.400 0.087 0.000 2.322 111 K HA 0.392 4.713 4.320 0.001 0.000 0.283 111 K C -0.847 175.809 176.600 0.094 0.000 1.042 111 K CA 0.109 56.461 56.287 0.108 0.000 0.958 111 K CB 0.597 33.152 32.500 0.092 0.000 0.984 111 K HN 0.443 nan 8.250 nan 0.000 0.473 112 L N 4.778 126.067 121.223 0.110 0.000 2.334 112 L HA 0.544 4.885 4.340 0.001 0.000 0.270 112 L C -1.852 175.042 176.870 0.040 0.000 1.018 112 L CA -2.405 52.481 54.840 0.076 0.000 0.811 112 L CB 1.252 43.367 42.059 0.094 0.000 1.271 112 L HN 0.530 nan 8.230 nan 0.000 0.443 113 P HA 0.054 nan 4.420 nan 0.000 0.270 113 P C 0.153 177.429 177.300 -0.039 0.000 1.223 113 P CA -0.307 62.790 63.100 -0.005 0.000 0.785 113 P CB 0.528 32.231 31.700 0.005 0.000 0.923 114 E N 1.929 122.085 120.200 -0.073 0.000 2.118 114 E HA -0.211 4.139 4.350 0.001 0.000 0.195 114 E C 1.464 177.993 176.600 -0.118 0.000 0.992 114 E CA 1.384 57.705 56.400 -0.133 0.000 0.804 114 E CB -0.310 29.306 29.700 -0.141 0.000 0.741 114 E HN 0.658 nan 8.360 nan 0.000 0.458 115 K N 0.789 121.151 120.400 -0.064 0.000 2.442 115 K HA -0.098 4.222 4.320 0.001 0.000 0.198 115 K C 0.746 177.319 176.600 -0.044 0.000 1.042 115 K CA 1.247 57.508 56.287 -0.044 0.000 0.958 115 K CB 0.175 32.706 32.500 0.051 0.000 0.766 115 K HN -0.133 nan 8.250 nan 0.000 0.474 116 D N 0.977 121.364 120.400 -0.021 0.000 2.350 116 D HA 0.074 4.715 4.640 0.001 0.000 0.213 116 D C 1.670 177.957 176.300 -0.022 0.000 1.031 116 D CA 0.541 54.540 54.000 -0.002 0.000 0.861 116 D CB 0.324 41.151 40.800 0.045 0.000 0.926 116 D HN 0.576 nan 8.370 nan 0.000 0.520 117 I N -3.620 116.911 120.570 -0.065 0.000 4.244 117 I HA 0.183 4.354 4.170 0.001 0.000 0.318 117 I C 0.714 176.768 176.117 -0.105 0.000 1.282 117 I CA -0.077 61.203 61.300 -0.035 0.000 1.276 117 I CB 0.265 38.231 38.000 -0.057 0.000 1.183 117 I HN -0.278 nan 8.210 nan 0.000 0.431 118 L N 4.048 125.160 121.223 -0.185 0.000 2.533 118 L HA 0.192 4.533 4.340 0.001 0.000 0.239 118 L C 0.627 177.356 176.870 -0.236 0.000 1.376 118 L CA -0.243 54.474 54.840 -0.205 0.000 1.240 118 L CB 0.413 42.333 42.059 -0.233 0.000 1.487 118 L HN 0.372 nan 8.230 nan 0.000 0.419 119 V N -3.635 116.090 119.914 -0.315 0.000 3.166 119 V HA 0.369 4.489 4.120 0.001 0.000 0.332 119 V C 0.036 175.765 176.094 -0.608 0.000 1.434 119 V CA -0.345 61.670 62.300 -0.475 0.000 1.121 119 V CB -0.551 31.004 31.823 -0.446 0.000 1.062 119 V HN 0.117 nan 8.190 nan 0.000 0.489 120 F N 0.775 120.651 119.950 -0.124 0.000 2.598 120 F HA 0.847 5.374 4.527 0.001 0.000 0.327 120 F C -0.009 175.642 175.800 -0.248 0.000 1.057 120 F CA -0.925 56.972 58.000 -0.172 0.000 0.957 120 F CB 2.113 40.973 39.000 -0.234 0.000 1.278 120 F HN -0.042 nan 8.300 nan 0.000 0.484 121 K N 1.161 121.516 120.400 -0.074 0.000 2.557 121 K HA 0.456 4.777 4.320 0.001 0.000 0.257 121 K C -2.095 174.398 176.600 -0.178 0.000 0.933 121 K CA -0.540 55.668 56.287 -0.131 0.000 0.820 121 K CB 1.328 33.788 32.500 -0.066 0.000 1.330 121 K HN 0.423 nan 8.250 nan 0.000 0.432 122 F N 2.135 122.092 119.950 0.011 0.000 2.396 122 F HA 0.269 4.797 4.527 0.000 0.000 0.343 122 F C 0.541 176.433 175.800 0.152 0.000 1.104 122 F CA -0.081 57.939 58.000 0.034 0.000 1.161 122 F CB 1.296 40.148 39.000 -0.246 0.000 1.146 122 F HN 0.457 nan 8.300 nan 0.000 0.522 123 E N 4.077 124.558 120.200 0.469 0.000 2.182 123 E HA 0.151 4.501 4.350 0.001 0.000 0.258 123 E C -0.695 176.140 176.600 0.392 0.000 0.879 123 E CA -0.859 55.765 56.400 0.373 0.000 0.754 123 E CB 0.927 30.811 29.700 0.308 0.000 1.162 123 E HN 0.563 nan 8.360 nan 0.000 0.419 124 K N 3.266 123.867 120.400 0.334 0.000 2.489 124 K HA 0.044 4.365 4.320 0.001 0.000 0.278 124 K C -0.776 175.806 176.600 -0.030 0.000 1.000 124 K CA -0.096 56.204 56.287 0.021 0.000 1.012 124 K CB 0.668 33.183 32.500 0.025 0.000 0.903 124 K HN 0.260 nan 8.250 nan 0.000 0.485 125 V N 5.058 124.878 119.914 -0.156 0.000 2.406 125 V HA 0.044 4.165 4.120 0.001 0.000 0.272 125 V C 0.321 176.352 176.094 -0.106 0.000 1.043 125 V CA -0.413 61.830 62.300 -0.094 0.000 0.915 125 V CB 1.029 32.785 31.823 -0.113 0.000 0.988 125 V HN 1.003 nan 8.190 nan 0.000 0.466 126 S N 3.741 119.419 115.700 -0.037 0.000 2.608 126 S HA 0.289 4.760 4.470 0.001 0.000 0.261 126 S C 0.313 174.942 174.600 0.048 0.000 1.314 126 S CA 0.122 58.315 58.200 -0.011 0.000 0.992 126 S CB -0.040 63.175 63.200 0.025 0.000 0.935 126 S HN 1.182 nan 8.310 nan 0.000 0.564 127 H N -1.135 117.884 119.070 -0.084 0.000 2.847 127 H HA -0.100 4.457 4.556 0.000 0.000 0.336 127 H C -0.543 174.722 175.328 -0.105 0.000 1.221 127 H CA 1.098 57.100 56.048 -0.077 0.000 1.162 127 H CB -1.305 28.425 29.762 -0.053 0.000 1.566 127 H HN 0.930 nan 8.280 nan 0.000 0.430 128 S N 0.621 116.225 115.700 -0.161 0.000 2.543 128 S HA 0.321 4.791 4.470 0.001 0.000 0.274 128 S C 0.409 174.873 174.600 -0.227 0.000 1.149 128 S CA -0.400 57.691 58.200 -0.183 0.000 0.866 128 S CB 1.106 64.153 63.200 -0.254 0.000 1.111 128 S HN 0.440 nan 8.310 nan 0.000 0.457 129 N N 1.766 120.358 118.700 -0.181 0.000 2.245 129 N HA 0.148 4.888 4.740 0.001 0.000 0.185 129 N C 0.880 176.267 175.510 -0.205 0.000 1.036 129 N CA 0.513 53.464 53.050 -0.166 0.000 0.857 129 N CB -0.376 38.059 38.487 -0.086 0.000 1.015 129 N HN 0.725 nan 8.380 nan 0.000 0.436 130 I N 1.999 122.487 120.570 -0.137 0.000 2.779 130 I HA -0.057 4.113 4.170 0.001 0.000 0.285 130 I C -0.321 175.661 176.117 -0.225 0.000 1.134 130 I CA -0.300 60.950 61.300 -0.084 0.000 1.398 130 I CB 0.518 38.535 38.000 0.029 0.000 1.404 130 I HN 0.163 nan 8.210 nan 0.000 0.587 131 H N 5.432 124.431 119.070 -0.117 0.000 2.944 131 H HA 0.315 4.872 4.556 0.001 0.000 0.278 131 H C -0.557 174.558 175.328 -0.354 0.000 1.083 131 H CA -0.120 55.772 56.048 -0.259 0.000 1.479 131 H CB 0.438 30.116 29.762 -0.140 0.000 1.486 131 H HN 0.255 nan 8.280 nan 0.000 0.493 132 V N 5.044 124.682 119.914 -0.460 0.000 2.513 132 V HA 0.315 4.435 4.120 0.001 0.000 0.299 132 V C -0.649 175.145 176.094 -0.501 0.000 1.035 132 V CA -0.796 61.283 62.300 -0.370 0.000 0.889 132 V CB 0.921 32.478 31.823 -0.442 0.000 0.988 132 V HN 0.640 nan 8.190 nan 0.000 0.440 133 Y N 2.055 122.383 120.300 0.047 0.000 2.462 133 Y HA 0.532 5.082 4.550 0.000 0.000 0.346 133 Y C 0.327 176.353 175.900 0.210 0.000 0.976 133 Y CA -0.922 57.263 58.100 0.142 0.000 1.044 133 Y CB 1.917 40.480 38.460 0.173 0.000 1.230 133 Y HN 0.471 nan 8.280 nan 0.000 0.455 134 K N 1.635 122.258 120.400 0.371 0.000 2.107 134 K HA 0.503 4.823 4.320 0.001 0.000 0.251 134 K C -1.389 175.463 176.600 0.420 0.000 1.012 134 K CA -0.857 55.636 56.287 0.343 0.000 0.920 134 K CB 0.932 33.606 32.500 0.291 0.000 1.033 134 K HN 0.438 nan 8.250 nan 0.000 0.478 135 L N 3.161 124.597 121.223 0.354 0.000 2.316 135 L HA 0.363 4.703 4.340 0.001 0.000 0.280 135 L C -1.432 175.584 176.870 0.243 0.000 1.006 135 L CA -0.236 54.718 54.840 0.191 0.000 0.836 135 L CB 0.753 42.885 42.059 0.120 0.000 1.221 135 L HN 0.462 nan 8.230 nan 0.000 0.418 136 L N 4.654 125.953 121.223 0.128 0.000 2.357 136 L HA 0.391 4.731 4.340 0.001 0.000 0.273 136 L C -0.915 176.044 176.870 0.148 0.000 1.080 136 L CA -0.635 54.226 54.840 0.036 0.000 0.803 136 L CB 1.193 43.174 42.059 -0.131 0.000 1.174 136 L HN 0.576 nan 8.230 nan 0.000 0.443 137 Y N 1.982 122.268 120.300 -0.024 0.000 2.330 137 Y HA 0.408 4.958 4.550 0.001 0.000 0.336 137 Y C -0.698 175.085 175.900 -0.196 0.000 1.036 137 Y CA -1.482 56.546 58.100 -0.120 0.000 1.125 137 Y CB 1.178 39.597 38.460 -0.068 0.000 1.194 137 Y HN 0.488 nan 8.280 nan 0.000 0.469 138 c N 7.770 125.796 118.600 -0.957 0.000 2.258 138 c HA 0.374 4.944 4.570 0.001 0.000 0.321 138 c C -0.217 173.242 174.090 -1.053 0.000 1.168 138 c CA -0.940 54.897 56.329 -0.820 0.000 1.531 138 c CB -0.713 41.516 42.510 -0.470 0.000 2.095 138 c HN 0.866 nan 8.230 nan 0.000 0.449 139 Q N 2.334 121.566 119.800 -0.947 0.000 2.317 139 Q HA 0.330 4.670 4.340 0.001 0.000 0.229 139 Q C -0.348 175.421 176.000 -0.385 0.000 0.984 139 Q CA -0.345 55.089 55.803 -0.616 0.000 0.911 139 Q CB 0.703 29.255 28.738 -0.311 0.000 1.217 139 Q HN 0.687 nan 8.270 nan 0.000 0.501 140 H N 1.522 120.498 119.070 -0.155 0.000 2.964 140 H HA -0.076 4.480 4.556 0.001 0.000 0.328 140 H C 0.182 175.452 175.328 -0.097 0.000 1.030 140 H CA 0.362 56.343 56.048 -0.111 0.000 1.445 140 H CB 0.850 30.571 29.762 -0.069 0.000 1.449 140 H HN 0.843 nan 8.280 nan 0.000 0.581 141 D N 2.160 122.571 120.400 0.019 0.000 2.183 141 D HA -0.095 4.545 4.640 0.001 0.000 0.205 141 D C 1.304 177.610 176.300 0.011 0.000 0.962 141 D CA 1.473 55.467 54.000 -0.010 0.000 0.849 141 D CB 0.886 41.667 40.800 -0.031 0.000 0.978 141 D HN 0.918 nan 8.370 nan 0.000 0.488 142 E N -1.150 119.066 120.200 0.026 0.000 1.884 142 E HA -0.118 4.232 4.350 0.001 0.000 0.260 142 E C 1.035 177.631 176.600 -0.006 0.000 1.063 142 E CA 0.185 56.586 56.400 0.002 0.000 1.812 142 E CB -0.759 28.934 29.700 -0.012 0.000 3.592 142 E HN 0.161 nan 8.360 nan 0.000 0.989 143 E N 1.272 121.471 120.200 -0.002 0.000 2.481 143 E HA 0.274 4.625 4.350 0.001 0.000 0.198 143 E C 0.227 176.833 176.600 0.010 0.000 1.027 143 E CA 0.236 56.634 56.400 -0.004 0.000 0.900 143 E CB 0.683 30.376 29.700 -0.012 0.000 0.993 143 E HN 0.156 nan 8.360 nan 0.000 0.482 144 D N -0.147 120.264 120.400 0.017 0.000 3.225 144 D HA 0.357 4.997 4.640 0.001 0.000 0.294 144 D C -1.251 175.038 176.300 -0.018 0.000 1.306 144 D CA -0.116 53.881 54.000 -0.005 0.000 1.019 144 D CB 1.962 42.747 40.800 -0.026 0.000 1.344 144 D HN 0.004 nan 8.370 nan 0.000 0.615 145 V N -1.632 118.230 119.914 -0.087 0.000 3.078 145 V HA 0.741 4.861 4.120 0.001 0.000 0.311 145 V C -0.992 175.007 176.094 -0.158 0.000 1.138 145 V CA -0.844 61.355 62.300 -0.168 0.000 1.007 145 V CB 1.926 33.593 31.823 -0.260 0.000 1.045 145 V HN 0.516 nan 8.190 nan 0.000 0.432 146 K N 1.497 121.777 120.400 -0.199 0.000 2.507 146 K HA 0.575 4.896 4.320 0.001 0.000 0.252 146 K C -1.275 175.178 176.600 -0.245 0.000 0.943 146 K CA -0.484 55.697 56.287 -0.176 0.000 0.808 146 K CB 1.743 34.167 32.500 -0.126 0.000 1.142 146 K HN 0.960 nan 8.250 nan 0.000 0.426 147 c N 4.453 122.920 118.600 -0.221 0.000 2.615 147 c HA 0.153 4.723 4.570 0.001 0.000 0.503 147 c C 0.296 174.240 174.090 -0.244 0.000 1.039 147 c CA -0.645 55.531 56.329 -0.255 0.000 1.226 147 c CB -1.760 40.632 42.510 -0.198 0.000 1.447 147 c HN 0.774 nan 8.230 nan 0.000 0.572 148 D N -0.275 119.983 120.400 -0.238 0.000 2.501 148 D HA 0.079 4.719 4.640 0.001 0.000 0.224 148 D C 0.214 176.396 176.300 -0.197 0.000 1.202 148 D CA 0.102 53.982 54.000 -0.199 0.000 0.829 148 D CB 0.082 40.809 40.800 -0.122 0.000 1.023 148 D HN 0.545 nan 8.370 nan 0.000 0.499 149 Q N -0.345 119.321 119.800 -0.223 0.000 2.397 149 Q HA 0.446 4.786 4.340 0.001 0.000 0.275 149 Q C -1.334 174.575 176.000 -0.150 0.000 1.090 149 Q CA -0.858 54.888 55.803 -0.095 0.000 0.809 149 Q CB 2.374 31.160 28.738 0.081 0.000 1.362 149 Q HN 0.124 nan 8.270 nan 0.000 0.431 150 Y N 0.513 120.883 120.300 0.117 0.000 2.419 150 Y HA 0.389 4.940 4.550 0.001 0.000 0.328 150 Y C 0.147 176.138 175.900 0.152 0.000 1.162 150 Y CA -1.035 57.143 58.100 0.130 0.000 1.174 150 Y CB 1.129 39.651 38.460 0.103 0.000 1.228 150 Y HN 0.375 nan 8.280 nan 0.000 0.473 151 I N 2.023 122.798 120.570 0.341 0.000 2.365 151 I HA 0.381 4.551 4.170 0.001 0.000 0.291 151 I C 0.568 176.812 176.117 0.213 0.000 1.004 151 I CA 0.070 61.523 61.300 0.255 0.000 1.311 151 I CB 0.527 38.682 38.000 0.259 0.000 1.401 151 I HN 0.769 nan 8.210 nan 0.000 0.491 152 G N 6.410 115.306 108.800 0.159 0.000 3.176 152 G HA2 0.723 4.684 3.960 0.001 0.000 0.272 152 G HA3 0.723 4.684 3.960 0.001 0.000 0.272 152 G C -0.902 174.060 174.900 0.103 0.000 1.349 152 G CA -0.602 44.572 45.100 0.124 0.000 0.953 152 G HN 0.383 nan 8.290 nan 0.000 0.559 153 I N 0.644 121.265 120.570 0.085 0.000 2.378 153 I HA 0.290 4.461 4.170 0.001 0.000 0.291 153 I C -1.048 175.126 176.117 0.094 0.000 0.992 153 I CA -0.619 60.722 61.300 0.070 0.000 1.154 153 I CB 1.844 39.865 38.000 0.036 0.000 1.315 153 I HN 0.560 nan 8.210 nan 0.000 0.448 154 H N 6.359 125.432 119.070 0.005 0.000 2.708 154 H HA 0.351 4.907 4.556 0.001 0.000 0.320 154 H C -0.596 174.729 175.328 -0.005 0.000 0.991 154 H CA -0.586 55.462 56.048 0.000 0.000 1.243 154 H CB 0.944 30.707 29.762 0.002 0.000 1.446 154 H HN 0.442 nan 8.280 nan 0.000 0.502 155 R N 3.757 123.941 120.500 -0.526 0.000 2.316 155 R HA 0.092 4.432 4.340 0.001 0.000 0.314 155 R C -0.478 175.479 176.300 -0.573 0.000 1.069 155 R CA -0.474 55.385 56.100 -0.401 0.000 0.959 155 R CB 0.161 30.319 30.300 -0.236 0.000 0.987 155 R HN 0.809 nan 8.270 nan 0.000 0.446 156 D N 2.828 123.046 120.400 -0.302 0.000 2.423 156 D HA -0.009 4.631 4.640 0.001 0.000 0.255 156 D C 0.918 177.164 176.300 -0.090 0.000 1.174 156 D CA -0.637 53.272 54.000 -0.153 0.000 1.008 156 D CB 0.572 41.359 40.800 -0.021 0.000 1.101 156 D HN 0.550 nan 8.370 nan 0.000 0.516 157 R N 0.096 120.579 120.500 -0.029 0.000 2.211 157 R HA -0.175 4.165 4.340 0.001 0.000 0.240 157 R C 0.223 176.509 176.300 -0.023 0.000 1.144 157 R CA 1.410 57.499 56.100 -0.018 0.000 0.992 157 R CB -0.749 29.553 30.300 0.003 0.000 0.869 157 R HN 0.298 nan 8.270 nan 0.000 0.462 158 N N -0.429 118.256 118.700 -0.026 0.000 2.280 158 N HA 0.158 4.898 4.740 0.001 0.000 0.192 158 N C 0.509 176.000 175.510 -0.031 0.000 1.109 158 N CA 0.750 53.786 53.050 -0.023 0.000 0.855 158 N CB 1.490 39.967 38.487 -0.017 0.000 0.974 158 N HN 0.504 nan 8.380 nan 0.000 0.482 159 G N -0.140 108.632 108.800 -0.047 0.000 2.175 159 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 159 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 159 G C -0.276 174.592 174.900 -0.052 0.000 0.982 159 G CA -0.496 44.574 45.100 -0.050 0.000 0.641 159 G HN 0.281 nan 8.290 nan 0.000 0.527 160 N N 0.797 119.467 118.700 -0.051 0.000 2.483 160 N HA 0.231 4.971 4.740 0.001 0.000 0.264 160 N C 0.536 176.012 175.510 -0.057 0.000 1.197 160 N CA 0.226 53.250 53.050 -0.042 0.000 0.927 160 N CB 0.371 38.840 38.487 -0.031 0.000 1.065 160 N HN 0.410 nan 8.380 nan 0.000 0.461 161 R N 2.661 123.138 120.500 -0.038 0.000 3.235 161 R HA 0.164 4.504 4.340 0.001 0.000 0.232 161 R C -0.057 176.234 176.300 -0.015 0.000 1.475 161 R CA -0.402 55.677 56.100 -0.034 0.000 1.405 161 R CB 0.254 30.546 30.300 -0.015 0.000 1.266 161 R HN 0.250 nan 8.270 nan 0.000 0.650 162 R N 1.344 121.838 120.500 -0.010 0.000 2.489 162 R HA 0.045 4.385 4.340 0.001 0.000 0.287 162 R C -0.233 176.081 176.300 0.023 0.000 1.053 162 R CA -0.301 55.803 56.100 0.008 0.000 1.036 162 R CB 0.359 30.685 30.300 0.042 0.000 0.966 162 R HN 0.117 nan 8.270 nan 0.000 0.432 163 L N 4.295 125.508 121.223 -0.016 0.000 2.313 163 L HA 0.241 4.581 4.340 0.001 0.000 0.282 163 L C -0.069 176.811 176.870 0.016 0.000 1.092 163 L CA 0.291 55.129 54.840 -0.003 0.000 0.831 163 L CB 1.232 43.246 42.059 -0.074 0.000 1.159 163 L HN 0.485 nan 8.230 nan 0.000 0.442 164 V N 1.449 121.395 119.914 0.053 0.000 3.216 164 V HA 0.560 4.680 4.120 0.001 0.000 0.302 164 V C -0.377 175.754 176.094 0.062 0.000 1.286 164 V CA -1.119 61.203 62.300 0.037 0.000 1.048 164 V CB 1.812 33.655 31.823 0.034 0.000 1.081 164 V HN 0.182 nan 8.190 nan 0.000 0.442 165 V N 2.181 122.113 119.914 0.031 0.000 2.540 165 V HA 0.372 4.493 4.120 0.001 0.000 0.297 165 V C 0.780 176.925 176.094 0.085 0.000 1.024 165 V CA 1.417 63.762 62.300 0.075 0.000 1.105 165 V CB 0.763 32.618 31.823 0.053 0.000 0.938 165 V HN 1.195 nan 8.190 nan 0.000 0.482 166 T N 3.182 117.814 114.554 0.130 0.000 2.942 166 T HA 0.389 4.740 4.350 0.001 0.000 0.289 166 T C 0.628 175.405 174.700 0.130 0.000 1.044 166 T CA -0.393 61.775 62.100 0.114 0.000 1.023 166 T CB 1.904 70.843 68.868 0.119 0.000 1.123 166 T HN 0.882 nan 8.240 nan 0.000 0.512 167 E N -0.237 120.021 120.200 0.097 0.000 2.453 167 E HA 0.155 4.506 4.350 0.001 0.000 0.211 167 E C 0.988 177.640 176.600 0.086 0.000 0.897 167 E CA 0.115 56.573 56.400 0.097 0.000 1.063 167 E CB 0.449 30.187 29.700 0.063 0.000 1.080 167 E HN 0.705 nan 8.360 nan 0.000 0.512 168 E N -0.261 119.976 120.200 0.062 0.000 2.399 168 E HA 0.111 4.462 4.350 0.001 0.000 0.206 168 E C -0.133 176.474 176.600 0.012 0.000 0.812 168 E CA 0.092 56.513 56.400 0.035 0.000 1.138 168 E CB 0.446 30.162 29.700 0.027 0.000 1.140 168 E HN -0.015 nan 8.360 nan 0.000 0.536 169 N N 2.978 121.690 118.700 0.020 0.000 2.851 169 N HA 0.184 4.924 4.740 0.001 0.000 0.248 169 N C -2.703 172.814 175.510 0.011 0.000 1.221 169 N CA -1.167 51.884 53.050 0.002 0.000 0.847 169 N CB 1.321 39.812 38.487 0.006 0.000 1.150 169 N HN 0.003 nan 8.380 nan 0.000 0.507 170 P HA 0.050 nan 4.420 nan 0.000 0.271 170 P C -0.269 177.056 177.300 0.041 0.000 1.216 170 P CA -0.543 62.552 63.100 -0.009 0.000 0.771 170 P CB 0.658 32.209 31.700 -0.248 0.000 0.864 171 L N 0.426 121.715 121.223 0.109 0.000 2.464 171 L HA 0.449 4.789 4.340 0.001 0.000 0.264 171 L C 0.105 177.070 176.870 0.159 0.000 1.199 171 L CA 0.269 55.192 54.840 0.138 0.000 0.818 171 L CB -0.151 42.002 42.059 0.157 0.000 1.102 171 L HN 0.322 nan 8.230 nan 0.000 0.473 172 E N 2.287 122.595 120.200 0.180 0.000 2.241 172 E HA 0.634 4.985 4.350 0.001 0.000 0.263 172 E C -1.247 175.486 176.600 0.222 0.000 0.882 172 E CA -0.503 56.009 56.400 0.186 0.000 0.769 172 E CB 2.030 31.818 29.700 0.146 0.000 1.185 172 E HN 0.546 nan 8.360 nan 0.000 0.415 173 L N 1.907 123.279 121.223 0.248 0.000 2.303 173 L HA 0.707 5.047 4.340 0.001 0.000 0.266 173 L C -0.423 176.579 176.870 0.221 0.000 1.011 173 L CA -1.375 53.615 54.840 0.250 0.000 0.818 173 L CB 1.859 44.094 42.059 0.294 0.000 1.326 173 L HN 0.335 nan 8.230 nan 0.000 0.435 174 V N -0.099 119.938 119.914 0.205 0.000 2.709 174 V HA 0.587 4.707 4.120 0.001 0.000 0.308 174 V C -0.845 175.345 176.094 0.161 0.000 1.062 174 V CA -0.726 61.685 62.300 0.185 0.000 0.901 174 V CB 1.868 33.809 31.823 0.196 0.000 1.003 174 V HN 0.555 nan 8.190 nan 0.000 0.425 175 L N 5.128 126.413 121.223 0.103 0.000 2.276 175 L HA 0.608 4.948 4.340 0.001 0.000 0.286 175 L C -0.666 176.337 176.870 0.222 0.000 1.024 175 L CA -0.513 54.370 54.840 0.071 0.000 0.826 175 L CB 1.476 43.377 42.059 -0.264 0.000 1.211 175 L HN 0.603 nan 8.230 nan 0.000 0.422 176 L N 4.434 125.854 121.223 0.327 0.000 2.296 176 L HA 0.434 4.775 4.340 0.001 0.000 0.286 176 L C 0.111 177.159 176.870 0.297 0.000 1.023 176 L CA -0.313 54.725 54.840 0.330 0.000 0.812 176 L CB 0.995 43.249 42.059 0.326 0.000 1.223 176 L HN 0.340 nan 8.230 nan 0.000 0.421 177 K N 3.665 124.173 120.400 0.181 0.000 2.484 177 K HA 0.308 4.628 4.320 0.001 0.000 0.280 177 K C -0.438 176.027 176.600 -0.226 0.000 1.013 177 K CA 0.364 56.509 56.287 -0.237 0.000 1.029 177 K CB 0.718 33.153 32.500 -0.109 0.000 0.902 177 K HN 0.800 nan 8.250 nan 0.000 0.481 178 A N 4.625 127.146 122.820 -0.499 0.000 2.264 178 A HA 0.288 4.608 4.320 0.001 0.000 0.304 178 A C -0.365 177.106 177.584 -0.189 0.000 1.100 178 A CA -0.539 51.229 52.037 -0.450 0.000 0.839 178 A CB 0.266 18.808 19.000 -0.763 0.000 1.121 178 A HN 0.706 nan 8.150 nan 0.000 0.496 179 K N 0.779 121.155 120.400 -0.041 0.000 2.490 179 K HA 0.034 4.354 4.320 0.001 0.000 0.264 179 K C 0.147 176.720 176.600 -0.045 0.000 1.027 179 K CA 1.341 57.626 56.287 -0.002 0.000 1.139 179 K CB -0.312 32.208 32.500 0.032 0.000 0.792 179 K HN 0.808 nan 8.250 nan 0.000 0.479 180 S N 0.000 115.684 115.700 -0.026 0.000 2.498 180 S HA 0.000 4.470 4.470 0.001 0.000 0.327 180 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 180 S CB 0.000 63.169 63.200 -0.053 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517