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 1dk0_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFSVNYDSSF GGYSIHDYLG QWASTFGDVN HTNGNVTDAN SGGFYGGSLS DATA SEQUENCE GSQYAISSTA NQVTAFVAGG NLTYTLFNEP AHTLYGQLDS LSFGDGLSGG DATA SEQUENCE DTSPYSIQVP DVSFGGLNLS SLQAQGHDGV VHQVVYGLMS GDTGALETAL DATA SEQUENCE NGILDDYGLS VNSTFDQVAA ATA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.709 177.584 0.209 0.000 1.274 2 A CA 0.000 52.139 52.037 0.170 0.000 0.836 2 A CB 0.000 19.064 19.000 0.107 0.000 0.831 3 F N 2.626 122.662 119.950 0.145 0.000 2.518 3 F HA 0.534 5.055 4.527 -0.010 0.000 0.359 3 F C 0.571 176.429 175.800 0.097 0.000 1.118 3 F CA 1.215 59.293 58.000 0.130 0.000 1.287 3 F CB 0.838 39.937 39.000 0.164 0.000 1.132 3 F HN 0.499 nan 8.300 nan 0.000 0.587 4 S N 5.122 120.366 115.700 -0.759 0.000 2.607 4 S HA 0.769 5.230 4.470 -0.015 0.000 0.273 4 S C -1.445 172.734 174.600 -0.701 0.000 1.148 4 S CA -0.893 56.956 58.200 -0.584 0.000 0.833 4 S CB 1.487 64.550 63.200 -0.228 0.000 1.130 4 S HN 0.924 nan 8.310 nan 0.000 0.470 5 V N 1.345 121.060 119.914 -0.333 0.000 2.789 5 V HA 0.640 4.751 4.120 -0.015 0.000 0.311 5 V C -1.557 174.514 176.094 -0.039 0.000 1.073 5 V CA -0.680 61.532 62.300 -0.146 0.000 0.921 5 V CB 1.899 33.777 31.823 0.091 0.000 1.009 5 V HN 1.019 nan 8.190 nan 0.000 0.426 6 N N 4.411 123.052 118.700 -0.098 0.000 2.238 6 N HA 0.640 5.371 4.740 -0.015 0.000 0.302 6 N C -2.020 173.398 175.510 -0.152 0.000 1.072 6 N CA -0.165 52.797 53.050 -0.147 0.000 0.792 6 N CB 2.415 40.796 38.487 -0.177 0.000 1.425 6 N HN 0.764 nan 8.380 nan 0.000 0.478 7 Y N -1.624 118.518 120.300 -0.263 0.000 2.552 7 Y HA 0.330 4.863 4.550 -0.027 0.000 0.337 7 Y C -0.622 175.149 175.900 -0.216 0.000 1.094 7 Y CA -1.275 56.597 58.100 -0.379 0.000 1.028 7 Y CB 0.654 38.725 38.460 -0.648 0.000 1.321 7 Y HN 0.279 nan 8.280 nan 0.000 0.456 8 D N 1.936 122.309 120.400 -0.044 0.000 2.493 8 D HA -0.039 4.592 4.640 -0.015 0.000 0.240 8 D C 1.165 177.482 176.300 0.029 0.000 1.142 8 D CA 1.157 55.148 54.000 -0.015 0.000 0.872 8 D CB 1.396 42.250 40.800 0.090 0.000 1.173 8 D HN 0.839 nan 8.370 nan 0.000 0.467 9 S N 1.933 117.591 115.700 -0.070 0.000 2.440 9 S HA -0.235 4.226 4.470 -0.015 0.000 0.238 9 S C 1.876 176.469 174.600 -0.011 0.000 1.010 9 S CA 1.268 59.464 58.200 -0.007 0.000 0.972 9 S CB -0.417 62.752 63.200 -0.052 0.000 0.774 9 S HN 0.523 nan 8.310 nan 0.000 0.501 10 S N 0.608 116.197 115.700 -0.186 0.000 2.500 10 S HA 0.070 4.531 4.470 -0.015 0.000 0.239 10 S C 1.038 175.349 174.600 -0.482 0.000 0.989 10 S CA 0.341 58.329 58.200 -0.354 0.000 0.951 10 S CB -0.906 61.989 63.200 -0.509 0.000 0.759 10 S HN 0.615 nan 8.310 nan 0.000 0.523 11 F N 1.438 121.314 119.950 -0.124 0.000 2.664 11 F HA 0.418 4.932 4.527 -0.021 0.000 0.303 11 F C 2.337 178.115 175.800 -0.036 0.000 1.092 11 F CA -0.317 57.510 58.000 -0.288 0.000 1.305 11 F CB -0.200 38.374 39.000 -0.710 0.000 1.054 11 F HN 0.304 nan 8.300 nan 0.000 0.565 12 G N 0.489 109.416 108.800 0.211 0.000 2.469 12 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.219 12 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.219 12 G C 1.893 176.922 174.900 0.217 0.000 1.150 12 G CA 0.971 46.189 45.100 0.197 0.000 0.763 12 G HN 0.471 nan 8.290 nan 0.000 0.561 13 G N -1.262 107.700 108.800 0.270 0.000 3.141 13 G HA2 0.310 4.261 3.960 -0.015 0.000 0.218 13 G HA3 0.310 4.261 3.960 -0.015 0.000 0.218 13 G C 0.036 175.118 174.900 0.303 0.000 1.170 13 G CA -0.647 44.591 45.100 0.231 0.000 0.769 13 G HN 0.403 nan 8.290 nan 0.000 0.546 14 Y N 1.614 122.062 120.300 0.245 0.000 2.304 14 Y HA 0.316 4.868 4.550 0.002 0.000 0.327 14 Y C 1.323 177.345 175.900 0.203 0.000 1.209 14 Y CA -0.736 57.535 58.100 0.286 0.000 1.299 14 Y CB 1.210 39.958 38.460 0.481 0.000 1.249 14 Y HN 0.126 nan 8.280 nan 0.000 0.519 15 S N 1.977 117.816 115.700 0.233 0.000 2.593 15 S HA 0.166 4.627 4.470 -0.015 0.000 0.269 15 S C 0.974 175.627 174.600 0.090 0.000 1.334 15 S CA -0.649 57.600 58.200 0.083 0.000 1.015 15 S CB 0.639 63.883 63.200 0.073 0.000 0.912 15 S HN 0.701 nan 8.310 nan 0.000 0.541 16 I N 0.670 121.134 120.570 -0.177 0.000 2.226 16 I HA -0.191 3.970 4.170 -0.015 0.000 0.245 16 I C 2.646 178.837 176.117 0.124 0.000 1.100 16 I CA 2.029 63.250 61.300 -0.132 0.000 1.374 16 I CB -0.641 37.229 38.000 -0.217 0.000 1.057 16 I HN 0.906 nan 8.210 nan 0.000 0.413 17 H N 1.150 120.220 119.070 -0.001 0.000 2.353 17 H HA -0.196 4.352 4.556 -0.013 0.000 0.300 17 H C 1.768 177.130 175.328 0.056 0.000 1.090 17 H CA 2.007 58.061 56.048 0.010 0.000 1.327 17 H CB -0.054 29.698 29.762 -0.017 0.000 1.383 17 H HN 0.220 nan 8.280 nan 0.000 0.508 18 D N -0.725 119.735 120.400 0.099 0.000 2.144 18 D HA -0.167 4.464 4.640 -0.015 0.000 0.200 18 D C 1.847 178.244 176.300 0.162 0.000 0.978 18 D CA 1.076 55.112 54.000 0.060 0.000 0.833 18 D CB -0.586 40.278 40.800 0.107 0.000 0.961 18 D HN 0.478 nan 8.370 nan 0.000 0.470 19 Y N 1.462 121.924 120.300 0.269 0.000 2.145 19 Y HA -0.159 4.379 4.550 -0.020 0.000 0.286 19 Y C 2.126 178.042 175.900 0.026 0.000 1.145 19 Y CA 1.380 59.600 58.100 0.201 0.000 1.148 19 Y CB -0.462 38.094 38.460 0.161 0.000 0.981 19 Y HN -0.102 nan 8.280 nan 0.000 0.507 20 L N -0.285 120.843 121.223 -0.158 0.000 2.083 20 L HA -0.180 4.151 4.340 -0.015 0.000 0.209 20 L C 2.726 179.473 176.870 -0.206 0.000 1.083 20 L CA 1.282 55.959 54.840 -0.271 0.000 0.752 20 L CB -1.208 40.752 42.059 -0.165 0.000 0.899 20 L HN 0.446 nan 8.230 nan 0.000 0.433 21 G N -0.956 107.704 108.800 -0.233 0.000 2.418 21 G HA2 -0.326 3.625 3.960 -0.015 0.000 0.217 21 G HA3 -0.326 3.625 3.960 -0.015 0.000 0.217 21 G C 1.496 176.318 174.900 -0.129 0.000 1.158 21 G CA 0.731 45.715 45.100 -0.193 0.000 0.771 21 G HN 0.390 nan 8.290 nan 0.000 0.545 22 Q N -1.029 118.684 119.800 -0.145 0.000 2.050 22 Q HA -0.165 4.166 4.340 -0.015 0.000 0.202 22 Q C 2.223 178.136 176.000 -0.145 0.000 0.980 22 Q CA 1.502 57.241 55.803 -0.106 0.000 0.840 22 Q CB -0.328 28.397 28.738 -0.023 0.000 0.898 22 Q HN 0.623 nan 8.270 nan 0.000 0.424 23 W N 0.600 121.610 121.300 -0.483 0.000 2.335 23 W HA -0.189 4.454 4.660 -0.029 0.000 0.311 23 W C 2.082 178.530 176.519 -0.119 0.000 1.213 23 W CA 2.330 59.466 57.345 -0.348 0.000 1.274 23 W CB -0.401 28.719 29.460 -0.567 0.000 1.148 23 W HN 0.249 nan 8.180 nan 0.000 0.498 24 A N -0.117 122.714 122.820 0.018 0.000 1.969 24 A HA -0.174 4.137 4.320 -0.015 0.000 0.218 24 A C 2.080 179.578 177.584 -0.142 0.000 1.169 24 A CA 2.233 54.221 52.037 -0.081 0.000 0.635 24 A CB -1.446 17.605 19.000 0.084 0.000 0.810 24 A HN 0.393 nan 8.150 nan 0.000 0.445 25 S N -1.010 114.622 115.700 -0.114 0.000 2.423 25 S HA -0.104 4.357 4.470 -0.015 0.000 0.231 25 S C 1.732 176.260 174.600 -0.120 0.000 1.014 25 S CA 1.861 60.005 58.200 -0.093 0.000 0.965 25 S CB -0.749 62.412 63.200 -0.064 0.000 0.785 25 S HN 0.455 nan 8.310 nan 0.000 0.495 26 T N 1.001 115.454 114.554 -0.169 0.000 2.894 26 T HA 0.186 4.527 4.350 -0.015 0.000 0.258 26 T C 1.233 175.796 174.700 -0.229 0.000 1.043 26 T CA 0.894 62.891 62.100 -0.171 0.000 1.141 26 T CB -0.493 68.283 68.868 -0.153 0.000 0.873 26 T HN 0.470 nan 8.240 nan 0.000 0.449 27 F N 1.861 121.466 119.950 -0.575 0.000 2.146 27 F HA 0.199 4.716 4.527 -0.017 0.000 0.298 27 F C 1.648 177.242 175.800 -0.343 0.000 1.096 27 F CA 1.321 58.957 58.000 -0.607 0.000 1.275 27 F CB -0.514 37.768 39.000 -1.196 0.000 1.008 27 F HN 0.390 nan 8.300 nan 0.000 0.480 28 G N 0.024 108.732 108.800 -0.153 0.000 2.498 28 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.251 28 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.251 28 G C -1.216 173.663 174.900 -0.034 0.000 1.170 28 G CA 0.064 45.083 45.100 -0.135 0.000 0.944 28 G HN 0.567 nan 8.290 nan 0.000 0.567 29 D N -1.080 119.262 120.400 -0.096 0.000 2.855 29 D HA 0.524 5.155 4.640 -0.015 0.000 0.241 29 D C 0.849 177.112 176.300 -0.062 0.000 1.277 29 D CA -0.019 53.977 54.000 -0.007 0.000 0.918 29 D CB 1.683 42.480 40.800 -0.005 0.000 1.462 29 D HN 0.531 nan 8.370 nan 0.000 0.559 30 V N 3.727 123.639 119.914 -0.004 0.000 3.380 30 V HA -0.043 4.068 4.120 -0.015 0.000 0.268 30 V C 0.952 177.068 176.094 0.036 0.000 1.168 30 V CA 0.861 63.151 62.300 -0.017 0.000 1.156 30 V CB -1.315 30.559 31.823 0.085 0.000 0.785 30 V HN 0.839 nan 8.190 nan 0.000 0.487 31 N N 0.886 119.614 118.700 0.047 0.000 2.725 31 N HA -0.288 4.444 4.740 -0.015 0.000 0.251 31 N C 0.034 175.610 175.510 0.110 0.000 1.031 31 N CA 0.760 53.846 53.050 0.059 0.000 0.720 31 N CB -1.999 36.502 38.487 0.024 0.000 0.930 31 N HN 0.806 nan 8.380 nan 0.000 0.543 32 H N 0.097 119.208 119.070 0.068 0.000 3.092 32 H HA 0.399 4.947 4.556 -0.013 0.000 0.263 32 H C 0.217 175.660 175.328 0.191 0.000 1.611 32 H CA 0.820 56.944 56.048 0.125 0.000 1.457 32 H CB -0.104 29.755 29.762 0.163 0.000 1.731 32 H HN 0.360 nan 8.280 nan 0.000 0.532 33 T N 0.899 115.500 114.554 0.079 0.000 2.865 33 T HA 0.181 4.522 4.350 -0.015 0.000 0.294 33 T C -0.104 174.604 174.700 0.013 0.000 1.119 33 T CA -1.360 60.807 62.100 0.112 0.000 1.007 33 T CB 1.119 70.060 68.868 0.122 0.000 1.225 33 T HN 0.516 nan 8.240 nan 0.000 0.515 34 N N -0.046 118.676 118.700 0.037 0.000 2.412 34 N HA 0.360 5.091 4.740 -0.015 0.000 0.258 34 N C 1.508 177.030 175.510 0.020 0.000 1.236 34 N CA 1.809 54.870 53.050 0.019 0.000 0.882 34 N CB -0.312 38.203 38.487 0.047 0.000 1.066 34 N HN 1.466 nan 8.380 nan 0.000 0.465 35 G N 2.825 111.634 108.800 0.014 0.000 2.176 35 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.253 35 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.253 35 G C 0.340 175.243 174.900 0.005 0.000 0.979 35 G CA 0.474 45.583 45.100 0.016 0.000 0.641 35 G HN 0.746 nan 8.290 nan 0.000 0.530 36 N N -1.459 117.232 118.700 -0.015 0.000 2.110 36 N HA 0.325 5.056 4.740 -0.015 0.000 0.230 36 N C -0.434 175.044 175.510 -0.053 0.000 1.353 36 N CA -0.059 52.979 53.050 -0.020 0.000 0.807 36 N CB 1.885 40.368 38.487 -0.006 0.000 1.244 36 N HN 0.199 nan 8.380 nan 0.000 0.504 37 V N 1.811 121.673 119.914 -0.087 0.000 2.383 37 V HA 0.489 4.600 4.120 -0.015 0.000 0.275 37 V C 0.481 176.556 176.094 -0.031 0.000 1.036 37 V CA -0.107 62.108 62.300 -0.142 0.000 0.889 37 V CB 0.888 32.539 31.823 -0.288 0.000 0.985 37 V HN 0.287 nan 8.190 nan 0.000 0.459 38 T N -0.025 114.529 114.554 -0.000 0.000 2.693 38 T HA 0.352 4.693 4.350 -0.015 0.000 0.278 38 T C 0.587 175.321 174.700 0.056 0.000 0.994 38 T CA -0.635 61.486 62.100 0.034 0.000 1.033 38 T CB 1.396 70.280 68.868 0.028 0.000 1.342 38 T HN 0.346 nan 8.240 nan 0.000 0.538 39 D N 0.432 120.868 120.400 0.059 0.000 2.221 39 D HA -0.033 4.598 4.640 -0.015 0.000 0.204 39 D C 2.146 178.476 176.300 0.050 0.000 0.982 39 D CA 1.519 55.557 54.000 0.064 0.000 0.857 39 D CB -0.581 40.252 40.800 0.056 0.000 0.934 39 D HN 0.705 nan 8.370 nan 0.000 0.475 40 A N 1.213 124.054 122.820 0.034 0.000 2.067 40 A HA -0.136 4.175 4.320 -0.015 0.000 0.219 40 A C 1.267 178.863 177.584 0.020 0.000 1.158 40 A CA 1.176 53.223 52.037 0.016 0.000 0.661 40 A CB -0.145 18.858 19.000 0.005 0.000 0.801 40 A HN 0.313 nan 8.150 nan 0.000 0.452 41 N N -2.066 116.668 118.700 0.058 0.000 2.387 41 N HA 0.167 4.898 4.740 -0.015 0.000 0.259 41 N C 0.145 175.801 175.510 0.243 0.000 1.369 41 N CA 0.492 53.604 53.050 0.104 0.000 0.867 41 N CB -0.174 38.368 38.487 0.092 0.000 1.341 41 N HN 0.014 nan 8.380 nan 0.000 0.495 42 S N -0.590 115.222 115.700 0.187 0.000 2.470 42 S HA 0.424 4.885 4.470 -0.015 0.000 0.222 42 S C 1.068 175.744 174.600 0.128 0.000 1.024 42 S CA 0.443 58.794 58.200 0.253 0.000 0.931 42 S CB -0.039 63.285 63.200 0.208 0.000 0.791 42 S HN 0.866 nan 8.310 nan 0.000 0.513 43 G N 0.449 109.244 108.800 -0.008 0.000 2.645 43 G HA2 0.158 4.109 3.960 -0.015 0.000 0.246 43 G HA3 0.158 4.109 3.960 -0.015 0.000 0.246 43 G C -0.100 174.660 174.900 -0.233 0.000 1.322 43 G CA -0.525 44.410 45.100 -0.276 0.000 0.898 43 G HN 1.041 nan 8.290 nan 0.000 0.573 44 G N -2.257 106.223 108.800 -0.533 0.000 2.703 44 G HA2 0.709 4.660 3.960 -0.015 0.000 0.294 44 G HA3 0.709 4.660 3.960 -0.015 0.000 0.294 44 G C -1.144 173.616 174.900 -0.234 0.000 1.451 44 G CA -0.563 44.453 45.100 -0.141 0.000 0.869 44 G HN 0.811 nan 8.290 nan 0.000 0.516 45 F N 0.115 120.190 119.950 0.208 0.000 2.399 45 F HA 0.544 5.066 4.527 -0.009 0.000 0.328 45 F C -0.027 175.959 175.800 0.310 0.000 1.084 45 F CA -0.513 57.646 58.000 0.265 0.000 1.053 45 F CB 1.875 40.988 39.000 0.188 0.000 1.209 45 F HN 0.505 nan 8.300 nan 0.000 0.502 46 Y N 0.823 121.366 120.300 0.405 0.000 2.331 46 Y HA 0.533 5.081 4.550 -0.004 0.000 0.338 46 Y C 0.449 176.438 175.900 0.149 0.000 0.992 46 Y CA -0.224 57.967 58.100 0.152 0.000 1.121 46 Y CB 1.400 39.874 38.460 0.023 0.000 1.184 46 Y HN 0.777 nan 8.280 nan 0.000 0.469 47 G N 2.800 111.198 108.800 -0.670 0.000 2.168 47 G HA2 0.170 4.121 3.960 -0.015 0.000 0.197 47 G HA3 0.170 4.121 3.960 -0.015 0.000 0.197 47 G C 0.015 174.786 174.900 -0.214 0.000 0.997 47 G CA -0.219 44.560 45.100 -0.535 0.000 0.658 47 G HN 1.760 nan 8.290 nan 0.000 0.513 48 G N -1.723 107.017 108.800 -0.100 0.000 2.316 48 G HA2 0.585 4.536 3.960 -0.015 0.000 0.296 48 G HA3 0.585 4.536 3.960 -0.015 0.000 0.296 48 G C 0.458 175.370 174.900 0.021 0.000 1.399 48 G CA 0.624 45.684 45.100 -0.067 0.000 0.833 48 G HN 0.779 nan 8.290 nan 0.000 0.565 49 S N -1.024 114.682 115.700 0.009 0.000 2.362 49 S HA 0.063 4.524 4.470 -0.015 0.000 0.221 49 S C 1.405 176.065 174.600 0.100 0.000 1.032 49 S CA 0.954 59.204 58.200 0.084 0.000 0.973 49 S CB -0.124 63.111 63.200 0.057 0.000 0.849 49 S HN 0.300 nan 8.310 nan 0.000 0.465 50 L N 1.409 122.551 121.223 -0.135 0.000 3.229 50 L HA 0.448 4.779 4.340 -0.015 0.000 0.286 50 L C -0.002 176.307 176.870 -0.935 0.000 1.239 50 L CA 0.133 54.786 54.840 -0.312 0.000 1.035 50 L CB -0.223 41.804 42.059 -0.052 0.000 1.408 50 L HN 0.242 nan 8.230 nan 0.000 0.593 51 S N -2.538 112.522 115.700 -1.067 0.000 2.567 51 S HA 0.928 5.389 4.470 -0.015 0.000 0.270 51 S C -0.369 173.969 174.600 -0.436 0.000 1.152 51 S CA -0.138 57.531 58.200 -0.885 0.000 0.835 51 S CB 2.471 65.429 63.200 -0.403 0.000 1.115 51 S HN 0.309 nan 8.310 nan 0.000 0.459 52 G N 0.406 109.127 108.800 -0.131 0.000 2.336 52 G HA2 0.449 4.400 3.960 -0.015 0.000 0.286 52 G HA3 0.449 4.400 3.960 -0.015 0.000 0.286 52 G C 0.115 175.098 174.900 0.137 0.000 1.269 52 G CA 0.118 45.242 45.100 0.040 0.000 0.873 52 G HN 1.720 nan 8.290 nan 0.000 0.494 53 S N -1.277 114.518 115.700 0.159 0.000 2.535 53 S HA 0.385 4.846 4.470 -0.015 0.000 0.214 53 S C 0.598 175.353 174.600 0.258 0.000 0.980 53 S CA 0.493 58.804 58.200 0.186 0.000 0.907 53 S CB 0.216 63.519 63.200 0.171 0.000 0.790 53 S HN 0.584 nan 8.310 nan 0.000 0.510 54 Q N -0.374 119.641 119.800 0.358 0.000 2.416 54 Q HA 0.548 4.879 4.340 -0.015 0.000 0.281 54 Q C -2.110 174.077 176.000 0.312 0.000 1.067 54 Q CA -0.872 55.117 55.803 0.309 0.000 0.809 54 Q CB 2.259 31.198 28.738 0.335 0.000 1.418 54 Q HN 0.441 nan 8.270 nan 0.000 0.411 55 Y N 0.319 120.587 120.300 -0.052 0.000 2.425 55 Y HA 0.788 5.331 4.550 -0.011 0.000 0.344 55 Y C -1.680 173.908 175.900 -0.519 0.000 0.969 55 Y CA -0.562 57.293 58.100 -0.408 0.000 1.052 55 Y CB 1.649 39.770 38.460 -0.565 0.000 1.215 55 Y HN 0.740 nan 8.280 nan 0.000 0.451 56 A N 6.351 128.248 122.820 -1.538 0.000 2.539 56 A HA 0.855 5.167 4.320 -0.015 0.000 0.296 56 A C -2.062 174.658 177.584 -1.440 0.000 1.073 56 A CA -0.767 50.394 52.037 -1.459 0.000 0.700 56 A CB 1.557 19.587 19.000 -1.616 0.000 1.296 56 A HN 0.907 nan 8.150 nan 0.000 0.405 57 I N 0.238 120.168 120.570 -1.067 0.000 2.787 57 I HA 0.497 4.658 4.170 -0.015 0.000 0.294 57 I C -0.874 175.111 176.117 -0.221 0.000 1.365 57 I CA -0.002 60.945 61.300 -0.589 0.000 1.029 57 I CB 2.228 39.980 38.000 -0.414 0.000 1.313 57 I HN 0.615 nan 8.210 nan 0.000 0.431 58 S N 3.229 118.876 115.700 -0.088 0.000 2.638 58 S HA 0.414 4.875 4.470 -0.015 0.000 0.298 58 S C -0.489 174.059 174.600 -0.087 0.000 1.111 58 S CA -0.449 57.770 58.200 0.032 0.000 1.027 58 S CB 1.784 64.958 63.200 -0.043 0.000 1.064 58 S HN 0.655 nan 8.310 nan 0.000 0.525 59 S N 1.155 116.693 115.700 -0.269 0.000 2.552 59 S HA 0.044 4.505 4.470 -0.015 0.000 0.289 59 S C 1.438 175.804 174.600 -0.390 0.000 1.304 59 S CA 0.169 57.922 58.200 -0.745 0.000 1.063 59 S CB 0.172 63.013 63.200 -0.598 0.000 0.848 59 S HN 0.852 nan 8.310 nan 0.000 0.499 60 T N 2.503 116.829 114.554 -0.380 0.000 3.081 60 T HA 0.244 4.585 4.350 -0.015 0.000 0.255 60 T C 1.697 176.279 174.700 -0.196 0.000 1.113 60 T CA 0.428 62.399 62.100 -0.214 0.000 1.082 60 T CB -0.145 68.632 68.868 -0.152 0.000 0.939 60 T HN 0.621 nan 8.240 nan 0.000 0.506 61 A N 3.296 125.962 122.820 -0.256 0.000 1.874 61 A HA 0.017 4.328 4.320 -0.015 0.000 0.214 61 A C 2.157 179.650 177.584 -0.153 0.000 1.189 61 A CA 1.459 53.381 52.037 -0.192 0.000 0.615 61 A CB -0.433 18.435 19.000 -0.220 0.000 0.830 61 A HN 0.678 nan 8.150 nan 0.000 0.443 62 N N -2.591 116.008 118.700 -0.168 0.000 2.159 62 N HA 0.026 4.757 4.740 -0.015 0.000 0.217 62 N C 0.160 175.616 175.510 -0.089 0.000 1.223 62 N CA 0.639 53.623 53.050 -0.109 0.000 0.896 62 N CB 0.210 38.641 38.487 -0.095 0.000 1.064 62 N HN 0.313 nan 8.380 nan 0.000 0.518 63 Q N -1.171 118.562 119.800 -0.111 0.000 2.406 63 Q HA -0.175 4.156 4.340 -0.015 0.000 0.236 63 Q C 0.610 176.581 176.000 -0.048 0.000 0.799 63 Q CA 1.329 57.084 55.803 -0.080 0.000 1.286 63 Q CB -2.258 26.447 28.738 -0.056 0.000 1.615 63 Q HN 0.492 nan 8.270 nan 0.000 0.621 64 V N -2.251 117.642 119.914 -0.035 0.000 3.165 64 V HA 0.139 4.250 4.120 -0.015 0.000 0.231 64 V C 0.666 176.796 176.094 0.061 0.000 1.365 64 V CA 1.227 63.533 62.300 0.010 0.000 1.286 64 V CB 1.259 33.089 31.823 0.012 0.000 1.081 64 V HN 0.210 nan 8.190 nan 0.000 0.477 65 T N 3.018 117.611 114.554 0.065 0.000 2.901 65 T HA 0.705 5.046 4.350 -0.015 0.000 0.301 65 T C -0.102 174.826 174.700 0.380 0.000 1.012 65 T CA 0.732 62.946 62.100 0.190 0.000 1.135 65 T CB 1.005 69.916 68.868 0.072 0.000 0.936 65 T HN 0.957 nan 8.240 nan 0.000 0.539 66 A N 2.475 125.599 122.820 0.508 0.000 2.593 66 A HA 0.905 5.216 4.320 -0.015 0.000 0.290 66 A C -1.372 176.523 177.584 0.518 0.000 1.126 66 A CA -1.031 51.265 52.037 0.432 0.000 0.695 66 A CB 1.366 20.445 19.000 0.131 0.000 1.290 66 A HN 0.823 nan 8.150 nan 0.000 0.414 67 F N -1.410 118.583 119.950 0.072 0.000 2.629 67 F HA 0.854 5.358 4.527 -0.039 0.000 0.316 67 F C -1.311 174.291 175.800 -0.331 0.000 1.081 67 F CA -1.248 56.574 58.000 -0.297 0.000 0.954 67 F CB 1.494 40.104 39.000 -0.650 0.000 1.337 67 F HN 0.370 nan 8.300 nan 0.000 0.474 68 V N 1.944 121.724 119.914 -0.223 0.000 2.577 68 V HA 0.806 4.917 4.120 -0.015 0.000 0.303 68 V C -0.403 175.660 176.094 -0.052 0.000 1.042 68 V CA -0.708 61.438 62.300 -0.256 0.000 0.872 68 V CB 1.293 32.999 31.823 -0.196 0.000 0.998 68 V HN 1.205 nan 8.190 nan 0.000 0.423 69 A N 3.295 126.138 122.820 0.040 0.000 2.305 69 A HA 0.910 5.221 4.320 -0.015 0.000 0.322 69 A C 0.259 177.899 177.584 0.094 0.000 1.187 69 A CA -0.071 52.028 52.037 0.104 0.000 0.825 69 A CB 1.281 20.409 19.000 0.213 0.000 1.164 69 A HN 1.127 nan 8.150 nan 0.000 0.498 70 G N -0.053 108.795 108.800 0.081 0.000 2.495 70 G HA2 0.755 4.707 3.960 -0.015 0.000 0.318 70 G HA3 0.755 4.707 3.960 -0.015 0.000 0.318 70 G C 0.042 175.002 174.900 0.099 0.000 1.257 70 G CA 0.002 45.160 45.100 0.096 0.000 0.962 70 G HN 1.851 nan 8.290 nan 0.000 0.483 71 G N 0.116 108.981 108.800 0.110 0.000 2.534 71 G HA2 0.151 4.102 3.960 -0.015 0.000 0.142 71 G HA3 0.151 4.102 3.960 -0.015 0.000 0.142 71 G C -1.280 173.674 174.900 0.090 0.000 1.178 71 G CA -0.462 44.693 45.100 0.092 0.000 1.037 71 G HN 0.898 nan 8.290 nan 0.000 0.474 72 N N 0.592 119.335 118.700 0.070 0.000 2.576 72 N HA 0.558 5.289 4.740 -0.015 0.000 0.269 72 N C -1.105 174.412 175.510 0.012 0.000 1.058 72 N CA -0.334 52.741 53.050 0.043 0.000 0.860 72 N CB 0.749 39.254 38.487 0.029 0.000 1.249 72 N HN 0.419 nan 8.380 nan 0.000 0.525 73 L N 1.773 123.012 121.223 0.028 0.000 2.346 73 L HA 0.568 4.899 4.340 -0.015 0.000 0.274 73 L C 0.184 176.960 176.870 -0.157 0.000 1.007 73 L CA -0.681 54.164 54.840 0.008 0.000 0.818 73 L CB 2.107 44.310 42.059 0.241 0.000 1.284 73 L HN 0.405 nan 8.230 nan 0.000 0.424 74 T N 0.146 114.483 114.554 -0.362 0.000 2.912 74 T HA 0.488 4.829 4.350 -0.015 0.000 0.299 74 T C -1.633 172.910 174.700 -0.261 0.000 1.052 74 T CA -0.440 61.382 62.100 -0.465 0.000 0.996 74 T CB 1.414 69.984 68.868 -0.497 0.000 1.070 74 T HN 0.393 nan 8.240 nan 0.000 0.465 75 Y N 3.044 123.196 120.300 -0.247 0.000 2.352 75 Y HA 0.465 5.008 4.550 -0.011 0.000 0.339 75 Y C 1.470 177.373 175.900 0.005 0.000 0.992 75 Y CA -0.495 57.600 58.100 -0.009 0.000 1.100 75 Y CB 2.176 40.713 38.460 0.129 0.000 1.192 75 Y HN 0.861 nan 8.280 nan 0.000 0.458 76 T N 3.535 117.858 114.554 -0.385 0.000 3.067 76 T HA -0.007 4.334 4.350 -0.015 0.000 0.261 76 T C 1.472 175.821 174.700 -0.584 0.000 1.110 76 T CA 0.843 62.748 62.100 -0.325 0.000 1.113 76 T CB -0.128 68.630 68.868 -0.184 0.000 0.917 76 T HN 0.752 nan 8.240 nan 0.000 0.499 77 L N 0.520 121.057 121.223 -1.144 0.000 4.638 77 L HA -0.332 3.999 4.340 -0.015 0.000 0.053 77 L C 1.094 177.314 176.870 -1.083 0.000 3.458 77 L CA 2.509 56.710 54.840 -1.064 0.000 1.370 77 L CB -1.354 40.336 42.059 -0.615 0.000 3.074 77 L HN 0.394 nan 8.230 nan 0.000 0.881 78 F N 0.205 119.957 119.950 -0.329 0.000 2.695 78 F HA 0.265 4.785 4.527 -0.013 0.000 0.303 78 F C 1.010 176.690 175.800 -0.200 0.000 1.091 78 F CA -0.534 57.296 58.000 -0.285 0.000 1.300 78 F CB -0.072 38.852 39.000 -0.126 0.000 1.071 78 F HN 0.210 nan 8.300 nan 0.000 0.578 79 N N 1.843 120.497 118.700 -0.077 0.000 2.518 79 N HA 0.025 4.756 4.740 -0.015 0.000 0.266 79 N C 0.133 175.585 175.510 -0.096 0.000 1.196 79 N CA 0.110 53.122 53.050 -0.063 0.000 0.947 79 N CB 0.659 39.106 38.487 -0.067 0.000 1.098 79 N HN 0.097 nan 8.380 nan 0.000 0.450 80 E N 1.721 121.879 120.200 -0.071 0.000 2.373 80 E HA 0.208 4.549 4.350 -0.015 0.000 0.267 80 E C -2.005 174.533 176.600 -0.104 0.000 1.032 80 E CA -1.454 54.896 56.400 -0.083 0.000 0.889 80 E CB 0.097 29.759 29.700 -0.065 0.000 0.984 80 E HN 0.316 nan 8.360 nan 0.000 0.425 81 P HA 0.116 nan 4.420 nan 0.000 0.276 81 P C -0.775 176.455 177.300 -0.117 0.000 1.235 81 P CA -0.246 62.781 63.100 -0.122 0.000 0.772 81 P CB 0.626 32.235 31.700 -0.151 0.000 0.871 82 A N 3.520 126.274 122.820 -0.110 0.000 2.483 82 A HA 0.096 4.407 4.320 -0.015 0.000 0.238 82 A C 0.431 177.993 177.584 -0.036 0.000 1.070 82 A CA 0.062 51.995 52.037 -0.174 0.000 0.770 82 A CB -0.801 18.142 19.000 -0.095 0.000 1.008 82 A HN 0.783 nan 8.150 nan 0.000 0.497 83 H N -0.154 118.860 119.070 -0.094 0.000 2.756 83 H HA -0.122 4.425 4.556 -0.016 0.000 0.315 83 H C -0.357 175.115 175.328 0.241 0.000 1.210 83 H CA 1.249 57.307 56.048 0.016 0.000 1.150 83 H CB -2.271 27.633 29.762 0.236 0.000 1.463 83 H HN 0.641 nan 8.280 nan 0.000 0.427 84 T N 1.599 116.249 114.554 0.161 0.000 2.792 84 T HA 0.441 4.782 4.350 -0.015 0.000 0.280 84 T C 0.488 175.485 174.700 0.495 0.000 0.990 84 T CA -0.728 61.554 62.100 0.304 0.000 0.960 84 T CB 2.027 70.987 68.868 0.153 0.000 0.939 84 T HN 0.179 nan 8.240 nan 0.000 0.439 85 L N 5.829 127.456 121.223 0.674 0.000 2.292 85 L HA 0.649 4.980 4.340 -0.015 0.000 0.284 85 L C -0.886 176.215 176.870 0.386 0.000 1.065 85 L CA -0.240 54.862 54.840 0.436 0.000 0.806 85 L CB -0.064 42.121 42.059 0.210 0.000 1.175 85 L HN 0.727 nan 8.230 nan 0.000 0.431 86 Y N 2.968 123.370 120.300 0.170 0.000 2.677 86 Y HA 0.990 5.532 4.550 -0.012 0.000 0.334 86 Y C 0.168 176.128 175.900 0.100 0.000 1.154 86 Y CA -0.467 57.705 58.100 0.120 0.000 1.070 86 Y CB 1.022 39.532 38.460 0.082 0.000 1.294 86 Y HN 0.914 nan 8.280 nan 0.000 0.475 87 G N 0.676 109.591 108.800 0.192 0.000 2.255 87 G HA2 0.159 4.110 3.960 -0.015 0.000 0.216 87 G HA3 0.159 4.110 3.960 -0.015 0.000 0.216 87 G C -2.010 172.952 174.900 0.103 0.000 1.307 87 G CA -0.912 44.235 45.100 0.078 0.000 1.162 87 G HN 0.813 nan 8.290 nan 0.000 0.494 88 Q N -0.245 119.598 119.800 0.072 0.000 2.341 88 Q HA 0.643 4.974 4.340 -0.015 0.000 0.268 88 Q C -1.039 175.007 176.000 0.075 0.000 1.013 88 Q CA -0.665 55.184 55.803 0.076 0.000 0.798 88 Q CB 2.624 31.403 28.738 0.069 0.000 1.253 88 Q HN 0.591 nan 8.270 nan 0.000 0.457 89 L N 2.386 123.656 121.223 0.078 0.000 2.276 89 L HA 0.298 4.630 4.340 -0.015 0.000 0.286 89 L C -0.189 176.730 176.870 0.082 0.000 1.024 89 L CA 0.359 55.246 54.840 0.079 0.000 0.826 89 L CB 1.281 43.383 42.059 0.072 0.000 1.211 89 L HN 0.696 nan 8.230 nan 0.000 0.422 90 D N 1.508 121.958 120.400 0.084 0.000 2.379 90 D HA 0.131 4.762 4.640 -0.015 0.000 0.218 90 D C -0.039 176.320 176.300 0.099 0.000 1.006 90 D CA 0.768 54.822 54.000 0.090 0.000 0.893 90 D CB 0.621 41.467 40.800 0.076 0.000 1.019 90 D HN 0.537 nan 8.370 nan 0.000 0.503 91 S N -0.347 115.405 115.700 0.085 0.000 2.569 91 S HA 0.653 5.114 4.470 -0.015 0.000 0.280 91 S C -1.365 173.272 174.600 0.062 0.000 1.111 91 S CA -1.006 57.245 58.200 0.084 0.000 0.887 91 S CB 2.103 65.331 63.200 0.046 0.000 1.095 91 S HN 0.019 nan 8.310 nan 0.000 0.476 92 L N 2.449 123.720 121.223 0.079 0.000 2.409 92 L HA 0.695 5.027 4.340 -0.015 0.000 0.272 92 L C -0.392 176.379 176.870 -0.165 0.000 0.980 92 L CA -0.214 54.586 54.840 -0.067 0.000 0.826 92 L CB 1.849 43.909 42.059 0.002 0.000 1.268 92 L HN 1.059 nan 8.230 nan 0.000 0.407 93 S N 2.672 118.172 115.700 -0.333 0.000 2.568 93 S HA 0.852 5.313 4.470 -0.015 0.000 0.302 93 S C -0.821 173.474 174.600 -0.509 0.000 1.082 93 S CA -0.632 57.391 58.200 -0.294 0.000 1.009 93 S CB 1.993 65.101 63.200 -0.154 0.000 1.069 93 S HN 0.233 nan 8.310 nan 0.000 0.500 94 F N 0.172 120.044 119.950 -0.129 0.000 2.556 94 F HA 0.833 5.339 4.527 -0.035 0.000 0.314 94 F C 0.801 176.627 175.800 0.044 0.000 1.106 94 F CA -0.089 57.847 58.000 -0.106 0.000 0.911 94 F CB 2.508 41.321 39.000 -0.312 0.000 1.190 94 F HN 1.076 nan 8.300 nan 0.000 0.448 95 G N 1.495 110.527 108.800 0.386 0.000 2.336 95 G HA2 0.315 4.266 3.960 -0.015 0.000 0.286 95 G HA3 0.315 4.266 3.960 -0.015 0.000 0.286 95 G C -2.383 172.693 174.900 0.292 0.000 1.269 95 G CA -0.860 44.424 45.100 0.308 0.000 0.873 95 G HN 0.329 nan 8.290 nan 0.000 0.494 96 D N 0.065 120.582 120.400 0.194 0.000 2.192 96 D HA 0.601 5.232 4.640 -0.015 0.000 0.246 96 D C 0.516 176.872 176.300 0.093 0.000 1.042 96 D CA 1.152 55.239 54.000 0.146 0.000 0.847 96 D CB 1.391 42.261 40.800 0.117 0.000 1.186 96 D HN 1.723 nan 8.370 nan 0.000 0.461 97 G N 1.430 110.274 108.800 0.073 0.000 2.780 97 G HA2 -0.119 3.832 3.960 -0.015 0.000 0.364 97 G HA3 -0.119 3.832 3.960 -0.015 0.000 0.364 97 G C -0.776 174.144 174.900 0.034 0.000 1.045 97 G CA -0.837 44.288 45.100 0.043 0.000 1.202 97 G HN 0.363 nan 8.290 nan 0.000 0.534 98 L N 2.644 123.881 121.223 0.023 0.000 2.331 98 L HA 0.792 5.123 4.340 -0.015 0.000 0.278 98 L C 0.828 177.723 176.870 0.042 0.000 1.106 98 L CA 0.439 55.288 54.840 0.015 0.000 0.824 98 L CB 1.381 43.421 42.059 -0.032 0.000 1.142 98 L HN 1.118 nan 8.230 nan 0.000 0.443 99 S N 2.907 118.643 115.700 0.059 0.000 2.599 99 S HA 0.979 5.440 4.470 -0.015 0.000 0.294 99 S C 0.100 174.722 174.600 0.037 0.000 1.094 99 S CA -0.191 58.030 58.200 0.036 0.000 0.931 99 S CB 1.464 64.664 63.200 0.000 0.000 1.093 99 S HN 1.578 nan 8.310 nan 0.000 0.488 100 G N 0.763 109.538 108.800 -0.043 0.000 2.553 100 G HA2 0.303 4.254 3.960 -0.015 0.000 0.242 100 G HA3 0.303 4.254 3.960 -0.015 0.000 0.242 100 G C 0.739 175.416 174.900 -0.372 0.000 1.277 100 G CA 0.687 45.684 45.100 -0.171 0.000 0.910 100 G HN 2.569 nan 8.290 nan 0.000 0.576 101 G N -2.239 106.136 108.800 -0.708 0.000 2.211 101 G HA2 -0.156 3.795 3.960 -0.015 0.000 0.201 101 G HA3 -0.156 3.795 3.960 -0.015 0.000 0.201 101 G C 0.583 175.235 174.900 -0.414 0.000 0.997 101 G CA 1.324 45.642 45.100 -1.304 0.000 0.652 101 G HN 1.021 nan 8.290 nan 0.000 0.500 102 D N -0.423 119.866 120.400 -0.186 0.000 3.206 102 D HA 0.069 4.700 4.640 -0.015 0.000 0.267 102 D C 2.451 178.794 176.300 0.072 0.000 1.506 102 D CA 1.382 55.373 54.000 -0.015 0.000 1.173 102 D CB 0.025 40.806 40.800 -0.032 0.000 1.141 102 D HN 0.366 nan 8.370 nan 0.000 0.350 103 T N -0.676 113.891 114.554 0.020 0.000 3.129 103 T HA 0.115 4.456 4.350 -0.015 0.000 0.251 103 T C 0.771 175.495 174.700 0.040 0.000 1.117 103 T CA -0.080 62.049 62.100 0.048 0.000 1.034 103 T CB 0.111 68.986 68.868 0.012 0.000 0.968 103 T HN 0.085 nan 8.240 nan 0.000 0.526 104 S N 0.138 115.798 115.700 -0.067 0.000 2.627 104 S HA 0.731 5.192 4.470 -0.015 0.000 0.283 104 S C -3.395 170.828 174.600 -0.629 0.000 1.127 104 S CA -1.847 56.227 58.200 -0.211 0.000 0.863 104 S CB 1.798 64.895 63.200 -0.171 0.000 1.121 104 S HN -0.067 nan 8.310 nan 0.000 0.479 105 P HA 0.230 nan 4.420 nan 0.000 0.270 105 P C -0.837 176.109 177.300 -0.591 0.000 1.223 105 P CA -0.173 62.216 63.100 -1.186 0.000 0.785 105 P CB 0.043 31.366 31.700 -0.629 0.000 0.923 106 Y N 0.137 120.194 120.300 -0.406 0.000 2.480 106 Y HA 0.271 4.808 4.550 -0.023 0.000 0.338 106 Y C 1.516 177.307 175.900 -0.183 0.000 1.220 106 Y CA 1.172 59.140 58.100 -0.221 0.000 1.430 106 Y CB 0.504 38.858 38.460 -0.178 0.000 1.311 106 Y HN 0.310 nan 8.280 nan 0.000 0.575 107 S N 1.990 117.714 115.700 0.040 0.000 2.794 107 S HA 0.673 5.134 4.470 -0.015 0.000 0.299 107 S C -1.727 172.873 174.600 -0.000 0.000 1.179 107 S CA -0.732 57.463 58.200 -0.007 0.000 0.838 107 S CB 0.973 64.150 63.200 -0.037 0.000 1.206 107 S HN 0.390 nan 8.310 nan 0.000 0.523 108 I N 2.661 123.224 120.570 -0.012 0.000 2.436 108 I HA 0.336 4.497 4.170 -0.015 0.000 0.289 108 I C 1.039 177.160 176.117 0.007 0.000 1.010 108 I CA -0.260 61.043 61.300 0.004 0.000 1.098 108 I CB 1.662 39.666 38.000 0.008 0.000 1.266 108 I HN 0.819 nan 8.210 nan 0.000 0.434 109 Q N 3.457 123.267 119.800 0.017 0.000 2.123 109 Q HA 0.021 4.352 4.340 -0.015 0.000 0.199 109 Q C 0.025 176.035 176.000 0.015 0.000 0.966 109 Q CA 1.226 57.035 55.803 0.011 0.000 0.845 109 Q CB 0.365 29.111 28.738 0.014 0.000 0.907 109 Q HN 0.465 nan 8.270 nan 0.000 0.439 110 V N 3.126 123.061 119.914 0.035 0.000 2.320 110 V HA 0.247 4.358 4.120 -0.015 0.000 0.268 110 V C -2.430 173.701 176.094 0.062 0.000 1.021 110 V CA -1.623 60.703 62.300 0.042 0.000 0.813 110 V CB 1.092 32.949 31.823 0.056 0.000 1.054 110 V HN 0.076 nan 8.190 nan 0.000 0.444 111 P HA 0.358 nan 4.420 nan 0.000 0.279 111 P C -0.215 177.099 177.300 0.024 0.000 1.239 111 P CA -0.079 63.033 63.100 0.020 0.000 0.789 111 P CB 1.846 33.529 31.700 -0.029 0.000 0.933 112 D N 0.696 121.092 120.400 -0.006 0.000 2.468 112 D HA 0.107 4.738 4.640 -0.015 0.000 0.243 112 D C 0.223 176.277 176.300 -0.410 0.000 0.994 112 D CA 1.100 55.013 54.000 -0.146 0.000 0.932 112 D CB 0.210 40.835 40.800 -0.291 0.000 1.078 112 D HN 0.096 nan 8.370 nan 0.000 0.473 113 V N -0.327 119.313 119.914 -0.457 0.000 3.012 113 V HA 0.507 4.618 4.120 -0.015 0.000 0.307 113 V C -0.961 174.913 176.094 -0.367 0.000 1.166 113 V CA -0.740 61.195 62.300 -0.608 0.000 0.974 113 V CB 2.343 33.525 31.823 -1.068 0.000 1.040 113 V HN 0.077 nan 8.190 nan 0.000 0.428 114 S N 3.031 118.484 115.700 -0.412 0.000 2.541 114 S HA 0.841 5.302 4.470 -0.015 0.000 0.280 114 S C -1.607 172.745 174.600 -0.413 0.000 1.112 114 S CA -0.355 57.664 58.200 -0.301 0.000 0.925 114 S CB 1.191 64.285 63.200 -0.176 0.000 1.067 114 S HN 0.401 nan 8.310 nan 0.000 0.479 115 F N 1.954 121.924 119.950 0.034 0.000 2.458 115 F HA 0.723 5.256 4.527 0.011 0.000 0.336 115 F C 0.993 176.762 175.800 -0.051 0.000 1.114 115 F CA -0.417 57.578 58.000 -0.009 0.000 0.987 115 F CB 2.311 41.417 39.000 0.177 0.000 1.130 115 F HN 0.757 nan 8.300 nan 0.000 0.458 116 G N -0.112 108.691 108.800 0.005 0.000 2.730 116 G HA2 0.486 4.437 3.960 -0.015 0.000 0.289 116 G HA3 0.486 4.437 3.960 -0.015 0.000 0.289 116 G C 0.266 175.190 174.900 0.040 0.000 1.341 116 G CA -0.642 44.471 45.100 0.021 0.000 0.932 116 G HN 1.139 nan 8.290 nan 0.000 0.481 117 G N -1.002 107.852 108.800 0.090 0.000 2.221 117 G HA2 -0.164 3.787 3.960 -0.015 0.000 0.265 117 G HA3 -0.164 3.787 3.960 -0.015 0.000 0.265 117 G C 0.943 175.991 174.900 0.246 0.000 1.041 117 G CA 0.447 45.634 45.100 0.146 0.000 0.807 117 G HN 0.634 nan 8.290 nan 0.000 0.502 118 L N 0.237 121.597 121.223 0.228 0.000 2.201 118 L HA 0.135 4.466 4.340 -0.015 0.000 0.212 118 L C 1.749 178.702 176.870 0.140 0.000 1.105 118 L CA 1.754 56.729 54.840 0.225 0.000 0.775 118 L CB -1.278 40.881 42.059 0.167 0.000 0.913 118 L HN 0.699 nan 8.230 nan 0.000 0.440 119 N N -0.473 118.297 118.700 0.117 0.000 2.740 119 N HA -0.243 4.488 4.740 -0.015 0.000 0.248 119 N C -0.614 174.937 175.510 0.069 0.000 1.062 119 N CA 0.387 53.489 53.050 0.088 0.000 0.704 119 N CB -1.240 37.300 38.487 0.088 0.000 0.968 119 N HN 0.267 nan 8.380 nan 0.000 0.547 120 L N 0.287 121.552 121.223 0.069 0.000 2.295 120 L HA 0.551 4.882 4.340 -0.015 0.000 0.285 120 L C 0.467 177.378 176.870 0.068 0.000 1.035 120 L CA -0.483 54.391 54.840 0.058 0.000 0.806 120 L CB 1.652 43.741 42.059 0.050 0.000 1.214 120 L HN 0.370 nan 8.230 nan 0.000 0.426 121 S N 1.567 117.308 115.700 0.068 0.000 2.546 121 S HA 0.815 5.276 4.470 -0.015 0.000 0.274 121 S C -0.884 173.770 174.600 0.089 0.000 1.121 121 S CA -0.627 57.623 58.200 0.083 0.000 0.887 121 S CB 2.266 65.511 63.200 0.075 0.000 1.094 121 S HN 0.466 nan 8.310 nan 0.000 0.474 122 S N 1.539 117.312 115.700 0.122 0.000 2.579 122 S HA 0.691 5.152 4.470 -0.015 0.000 0.272 122 S C -1.554 173.137 174.600 0.151 0.000 1.141 122 S CA -0.790 57.483 58.200 0.122 0.000 0.843 122 S CB 1.138 64.429 63.200 0.151 0.000 1.122 122 S HN 0.691 nan 8.310 nan 0.000 0.468 123 L N 2.290 123.553 121.223 0.068 0.000 2.334 123 L HA 0.501 4.832 4.340 -0.015 0.000 0.272 123 L C 1.784 178.530 176.870 -0.207 0.000 1.020 123 L CA -0.139 54.685 54.840 -0.028 0.000 0.812 123 L CB 1.021 43.048 42.059 -0.053 0.000 1.264 123 L HN 0.930 nan 8.230 nan 0.000 0.439 124 Q N 1.824 121.227 119.800 -0.663 0.000 2.152 124 Q HA -0.197 4.134 4.340 -0.015 0.000 0.206 124 Q C 1.560 177.357 176.000 -0.339 0.000 0.985 124 Q CA 2.279 57.590 55.803 -0.820 0.000 0.863 124 Q CB 0.280 28.357 28.738 -1.100 0.000 0.904 124 Q HN 0.833 nan 8.270 nan 0.000 0.422 125 A N 0.092 122.772 122.820 -0.234 0.000 2.119 125 A HA -0.138 4.174 4.320 -0.015 0.000 0.217 125 A C 1.695 179.216 177.584 -0.105 0.000 1.153 125 A CA 0.958 52.907 52.037 -0.146 0.000 0.692 125 A CB -0.201 18.734 19.000 -0.109 0.000 0.799 125 A HN 0.528 nan 8.150 nan 0.000 0.458 126 Q N -0.881 118.867 119.800 -0.087 0.000 2.378 126 Q HA 0.236 4.567 4.340 -0.015 0.000 0.205 126 Q C 1.483 177.452 176.000 -0.052 0.000 0.954 126 Q CA 0.251 56.026 55.803 -0.047 0.000 0.901 126 Q CB -0.191 28.542 28.738 -0.008 0.000 0.981 126 Q HN 0.764 nan 8.270 nan 0.000 0.483 127 G N 1.323 110.079 108.800 -0.073 0.000 2.574 127 G HA2 -0.383 3.568 3.960 -0.015 0.000 0.286 127 G HA3 -0.383 3.568 3.960 -0.015 0.000 0.286 127 G C 0.133 174.999 174.900 -0.056 0.000 1.212 127 G CA 0.518 45.564 45.100 -0.089 0.000 0.979 127 G HN 0.605 nan 8.290 nan 0.000 0.557 128 H N 1.077 119.972 119.070 -0.292 0.000 2.555 128 H HA 0.071 4.620 4.556 -0.013 0.000 0.269 128 H C 1.480 176.747 175.328 -0.101 0.000 0.988 128 H CA 0.404 56.191 56.048 -0.436 0.000 1.178 128 H CB 0.248 29.830 29.762 -0.300 0.000 1.373 128 H HN 0.366 nan 8.280 nan 0.000 0.588 129 D N 0.842 121.278 120.400 0.059 0.000 2.347 129 D HA -0.026 4.605 4.640 -0.015 0.000 0.215 129 D C 1.411 177.760 176.300 0.082 0.000 0.976 129 D CA 0.223 54.263 54.000 0.067 0.000 0.884 129 D CB -0.077 40.741 40.800 0.029 0.000 0.915 129 D HN 0.308 nan 8.370 nan 0.000 0.526 130 G N 0.816 109.673 108.800 0.095 0.000 2.442 130 G HA2 0.156 4.107 3.960 -0.015 0.000 0.249 130 G HA3 0.156 4.107 3.960 -0.015 0.000 0.249 130 G C 1.177 176.162 174.900 0.141 0.000 1.263 130 G CA -0.494 44.673 45.100 0.113 0.000 0.846 130 G HN 0.074 nan 8.290 nan 0.000 0.555 131 V N 2.820 122.797 119.914 0.106 0.000 2.515 131 V HA -0.148 3.964 4.120 -0.015 0.000 0.250 131 V C 2.707 178.859 176.094 0.097 0.000 1.058 131 V CA 2.057 64.410 62.300 0.088 0.000 1.064 131 V CB -0.315 31.541 31.823 0.055 0.000 0.675 131 V HN 0.483 nan 8.190 nan 0.000 0.461 132 V N 0.463 120.448 119.914 0.118 0.000 2.343 132 V HA -0.255 3.856 4.120 -0.015 0.000 0.247 132 V C 2.515 178.677 176.094 0.112 0.000 1.051 132 V CA 2.441 64.805 62.300 0.107 0.000 1.036 132 V CB -1.052 30.849 31.823 0.129 0.000 0.654 132 V HN 0.770 nan 8.190 nan 0.000 0.451 133 H N 0.453 119.575 119.070 0.087 0.000 2.290 133 H HA -0.198 4.351 4.556 -0.012 0.000 0.298 133 H C 2.404 177.778 175.328 0.077 0.000 1.087 133 H CA 2.429 58.522 56.048 0.075 0.000 1.291 133 H CB 0.024 29.834 29.762 0.080 0.000 1.369 133 H HN 0.509 nan 8.280 nan 0.000 0.492 134 Q N -0.173 119.741 119.800 0.191 0.000 2.084 134 Q HA -0.098 4.233 4.340 -0.015 0.000 0.202 134 Q C 2.690 178.716 176.000 0.042 0.000 0.978 134 Q CA 1.486 57.374 55.803 0.142 0.000 0.844 134 Q CB 0.133 28.954 28.738 0.137 0.000 0.898 134 Q HN 0.274 nan 8.270 nan 0.000 0.426 135 V N 0.013 119.935 119.914 0.013 0.000 2.295 135 V HA -0.213 3.898 4.120 -0.015 0.000 0.246 135 V C 2.138 178.174 176.094 -0.097 0.000 1.049 135 V CA 1.461 63.735 62.300 -0.044 0.000 1.024 135 V CB -0.302 31.496 31.823 -0.042 0.000 0.648 135 V HN 0.178 nan 8.190 nan 0.000 0.447 136 V N -1.485 118.378 119.914 -0.086 0.000 2.488 136 V HA -0.185 3.926 4.120 -0.015 0.000 0.246 136 V C 2.180 178.233 176.094 -0.068 0.000 1.046 136 V CA 1.689 63.931 62.300 -0.096 0.000 1.053 136 V CB -0.694 31.098 31.823 -0.052 0.000 0.679 136 V HN 0.610 nan 8.190 nan 0.000 0.458 137 Y N 2.119 122.256 120.300 -0.273 0.000 2.224 137 Y HA -0.106 4.435 4.550 -0.014 0.000 0.289 137 Y C 2.280 178.120 175.900 -0.100 0.000 1.146 137 Y CA 1.364 59.309 58.100 -0.258 0.000 1.182 137 Y CB -0.776 37.411 38.460 -0.455 0.000 0.983 137 Y HN 0.201 nan 8.280 nan 0.000 0.524 138 G N 0.133 108.876 108.800 -0.095 0.000 2.421 138 G HA2 -0.238 3.713 3.960 -0.015 0.000 0.216 138 G HA3 -0.238 3.713 3.960 -0.015 0.000 0.216 138 G C 1.724 176.553 174.900 -0.119 0.000 1.171 138 G CA 1.149 46.182 45.100 -0.112 0.000 0.775 138 G HN 0.441 nan 8.290 nan 0.000 0.543 139 L N -0.203 120.928 121.223 -0.154 0.000 2.046 139 L HA -0.074 4.257 4.340 -0.015 0.000 0.208 139 L C 3.073 179.964 176.870 0.034 0.000 1.077 139 L CA 1.056 55.787 54.840 -0.182 0.000 0.747 139 L CB -0.379 41.224 42.059 -0.761 0.000 0.896 139 L HN 0.235 nan 8.230 nan 0.000 0.432 140 M N -0.885 118.785 119.600 0.116 0.000 2.202 140 M HA -0.166 4.305 4.480 -0.015 0.000 0.262 140 M C 1.785 178.201 176.300 0.194 0.000 1.063 140 M CA 1.452 56.920 55.300 0.280 0.000 1.097 140 M CB -0.219 32.423 32.600 0.071 0.000 1.382 140 M HN 0.118 nan 8.290 nan 0.000 0.413 141 S N -0.449 115.222 115.700 -0.048 0.000 2.605 141 S HA 0.276 4.737 4.470 -0.015 0.000 0.217 141 S C 1.175 175.809 174.600 0.056 0.000 0.958 141 S CA 0.413 58.579 58.200 -0.057 0.000 0.919 141 S CB 0.114 63.169 63.200 -0.243 0.000 0.780 141 S HN 0.722 nan 8.310 nan 0.000 0.507 142 G N 2.499 111.395 108.800 0.161 0.000 2.198 142 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.260 142 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.260 142 G C -0.412 174.540 174.900 0.087 0.000 1.025 142 G CA 0.227 45.422 45.100 0.158 0.000 0.769 142 G HN 0.508 nan 8.290 nan 0.000 0.507 143 D N 0.259 120.691 120.400 0.052 0.000 2.454 143 D HA 0.491 5.122 4.640 -0.015 0.000 0.247 143 D C 1.546 177.853 176.300 0.012 0.000 1.129 143 D CA 0.171 54.185 54.000 0.024 0.000 0.877 143 D CB 0.598 41.398 40.800 0.000 0.000 1.082 143 D HN 0.187 nan 8.370 nan 0.000 0.537 144 T N 0.072 114.634 114.554 0.014 0.000 3.169 144 T HA 0.173 4.514 4.350 -0.015 0.000 0.250 144 T C 1.784 176.468 174.700 -0.027 0.000 1.111 144 T CA 0.274 62.357 62.100 -0.028 0.000 1.010 144 T CB 0.268 69.108 68.868 -0.046 0.000 0.984 144 T HN 0.274 nan 8.240 nan 0.000 0.537 145 G N 1.830 110.628 108.800 -0.002 0.000 2.446 145 G HA2 -0.075 3.876 3.960 -0.015 0.000 0.217 145 G HA3 -0.075 3.876 3.960 -0.015 0.000 0.217 145 G C 1.814 176.707 174.900 -0.011 0.000 1.168 145 G CA 0.683 45.786 45.100 0.006 0.000 0.771 145 G HN 0.696 nan 8.290 nan 0.000 0.551 146 A N 0.294 123.108 122.820 -0.010 0.000 1.933 146 A HA 0.102 4.413 4.320 -0.015 0.000 0.218 146 A C 2.377 179.936 177.584 -0.043 0.000 1.175 146 A CA 1.377 53.407 52.037 -0.012 0.000 0.628 146 A CB -0.421 18.583 19.000 0.008 0.000 0.814 146 A HN 0.380 nan 8.150 nan 0.000 0.444 147 L N -0.463 120.718 121.223 -0.069 0.000 2.017 147 L HA -0.209 4.122 4.340 -0.015 0.000 0.208 147 L C 2.511 179.304 176.870 -0.128 0.000 1.073 147 L CA 2.103 56.876 54.840 -0.111 0.000 0.745 147 L CB -0.445 41.532 42.059 -0.137 0.000 0.894 147 L HN 0.523 nan 8.230 nan 0.000 0.432 148 E N -0.996 119.147 120.200 -0.095 0.000 2.153 148 E HA -0.188 4.153 4.350 -0.015 0.000 0.194 148 E C 1.896 178.444 176.600 -0.087 0.000 0.988 148 E CA 1.665 58.012 56.400 -0.088 0.000 0.811 148 E CB -0.031 29.660 29.700 -0.015 0.000 0.746 148 E HN 0.535 nan 8.360 nan 0.000 0.466 149 T N 0.936 115.452 114.554 -0.063 0.000 2.746 149 T HA -0.164 4.177 4.350 -0.015 0.000 0.267 149 T C 2.013 176.667 174.700 -0.075 0.000 1.039 149 T CA 1.284 63.349 62.100 -0.058 0.000 1.142 149 T CB -0.180 68.669 68.868 -0.033 0.000 0.866 149 T HN 0.247 nan 8.240 nan 0.000 0.444 150 A N 1.000 123.771 122.820 -0.083 0.000 1.930 150 A HA 0.104 4.415 4.320 -0.015 0.000 0.217 150 A C 2.301 179.797 177.584 -0.146 0.000 1.175 150 A CA 0.972 52.954 52.037 -0.091 0.000 0.627 150 A CB -0.745 18.209 19.000 -0.076 0.000 0.815 150 A HN 0.457 nan 8.150 nan 0.000 0.443 151 L N -0.304 120.803 121.223 -0.194 0.000 2.093 151 L HA -0.177 4.154 4.340 -0.015 0.000 0.208 151 L C 2.221 178.947 176.870 -0.241 0.000 1.085 151 L CA 0.993 55.662 54.840 -0.284 0.000 0.755 151 L CB -0.580 41.280 42.059 -0.331 0.000 0.904 151 L HN 0.352 nan 8.230 nan 0.000 0.435 152 N N 0.468 119.070 118.700 -0.163 0.000 2.149 152 N HA -0.143 4.588 4.740 -0.015 0.000 0.188 152 N C 1.827 177.268 175.510 -0.115 0.000 1.019 152 N CA 1.476 54.450 53.050 -0.127 0.000 0.857 152 N CB -0.501 37.929 38.487 -0.095 0.000 0.997 152 N HN 0.358 nan 8.380 nan 0.000 0.426 153 G N 0.846 109.580 108.800 -0.111 0.000 2.418 153 G HA2 -0.161 3.790 3.960 -0.015 0.000 0.217 153 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.217 153 G C 1.670 176.503 174.900 -0.111 0.000 1.158 153 G CA 0.398 45.442 45.100 -0.094 0.000 0.771 153 G HN 0.285 nan 8.290 nan 0.000 0.545 154 I N 0.144 120.615 120.570 -0.164 0.000 2.286 154 I HA -0.033 4.128 4.170 -0.015 0.000 0.245 154 I C 2.497 178.537 176.117 -0.129 0.000 1.104 154 I CA 0.628 61.814 61.300 -0.189 0.000 1.397 154 I CB -0.101 37.673 38.000 -0.377 0.000 1.072 154 I HN 0.093 nan 8.210 nan 0.000 0.417 155 L N 0.077 121.207 121.223 -0.155 0.000 2.395 155 L HA -0.149 4.182 4.340 -0.015 0.000 0.218 155 L C 1.872 178.778 176.870 0.060 0.000 1.130 155 L CA 0.714 55.553 54.840 -0.001 0.000 0.826 155 L CB -0.518 41.479 42.059 -0.103 0.000 0.941 155 L HN 0.212 nan 8.230 nan 0.000 0.451 156 D N 0.354 120.735 120.400 -0.032 0.000 2.218 156 D HA -0.214 4.417 4.640 -0.015 0.000 0.204 156 D C 1.714 177.974 176.300 -0.066 0.000 0.976 156 D CA 1.027 55.003 54.000 -0.041 0.000 0.853 156 D CB 0.108 40.873 40.800 -0.059 0.000 0.939 156 D HN 0.225 nan 8.370 nan 0.000 0.481 157 D N -1.084 119.229 120.400 -0.147 0.000 2.310 157 D HA -0.135 4.496 4.640 -0.015 0.000 0.212 157 D C 0.736 176.798 176.300 -0.396 0.000 0.965 157 D CA 0.717 54.531 54.000 -0.310 0.000 0.879 157 D CB 0.099 40.607 40.800 -0.487 0.000 0.921 157 D HN 0.483 nan 8.370 nan 0.000 0.510 158 Y N -0.768 119.518 120.300 -0.024 0.000 2.467 158 Y HA 0.289 4.832 4.550 -0.012 0.000 0.250 158 Y C 1.833 177.727 175.900 -0.010 0.000 1.155 158 Y CA 0.084 58.182 58.100 -0.004 0.000 1.249 158 Y CB 0.920 39.389 38.460 0.014 0.000 1.146 158 Y HN -0.055 nan 8.280 nan 0.000 0.524 159 G N 0.551 109.404 108.800 0.089 0.000 2.141 159 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.242 159 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.242 159 G C -0.093 174.833 174.900 0.043 0.000 0.982 159 G CA 0.248 45.376 45.100 0.047 0.000 0.662 159 G HN 0.262 nan 8.290 nan 0.000 0.527 160 L N -0.272 120.988 121.223 0.061 0.000 2.341 160 L HA 0.914 5.245 4.340 -0.015 0.000 0.267 160 L C 0.912 177.771 176.870 -0.019 0.000 1.022 160 L CA -0.301 54.551 54.840 0.020 0.000 0.844 160 L CB 1.892 43.964 42.059 0.021 0.000 1.436 160 L HN 0.586 nan 8.230 nan 0.000 0.483 161 S N -1.825 113.846 115.700 -0.048 0.000 2.757 161 S HA 0.223 4.684 4.470 -0.015 0.000 0.285 161 S C 0.180 174.725 174.600 -0.092 0.000 1.196 161 S CA -0.098 58.058 58.200 -0.074 0.000 0.856 161 S CB 0.915 64.073 63.200 -0.069 0.000 1.212 161 S HN 0.449 nan 8.310 nan 0.000 0.516 162 V N -0.377 119.480 119.914 -0.095 0.000 3.305 162 V HA 0.163 4.274 4.120 -0.015 0.000 0.269 162 V C 1.601 177.663 176.094 -0.053 0.000 1.157 162 V CA 1.731 63.983 62.300 -0.080 0.000 1.157 162 V CB -1.447 30.350 31.823 -0.043 0.000 0.772 162 V HN 0.865 nan 8.190 nan 0.000 0.498 163 N N 0.550 119.207 118.700 -0.073 0.000 2.467 163 N HA -0.003 4.728 4.740 -0.015 0.000 0.184 163 N C 0.531 176.012 175.510 -0.049 0.000 1.106 163 N CA 0.218 53.235 53.050 -0.055 0.000 0.892 163 N CB 0.141 38.585 38.487 -0.072 0.000 0.969 163 N HN 0.548 nan 8.380 nan 0.000 0.454 164 S N 0.367 116.025 115.700 -0.071 0.000 2.580 164 S HA 0.083 4.544 4.470 -0.015 0.000 0.274 164 S C 0.493 175.019 174.600 -0.124 0.000 1.329 164 S CA -0.592 57.563 58.200 -0.076 0.000 1.036 164 S CB 1.504 64.658 63.200 -0.075 0.000 0.919 164 S HN 0.321 nan 8.310 nan 0.000 0.515 165 T N -0.041 114.463 114.554 -0.084 0.000 2.868 165 T HA 0.327 4.668 4.350 -0.015 0.000 0.292 165 T C 0.876 175.461 174.700 -0.192 0.000 1.028 165 T CA -0.428 61.621 62.100 -0.085 0.000 1.059 165 T CB 0.021 68.909 68.868 0.032 0.000 0.991 165 T HN 0.368 nan 8.240 nan 0.000 0.531 166 F N 0.524 120.370 119.950 -0.174 0.000 2.171 166 F HA -0.038 4.491 4.527 0.004 0.000 0.300 166 F C 2.369 177.968 175.800 -0.336 0.000 1.090 166 F CA 1.370 59.102 58.000 -0.447 0.000 1.293 166 F CB -0.360 37.947 39.000 -1.156 0.000 1.013 166 F HN 0.547 nan 8.300 nan 0.000 0.486 167 D N -0.201 120.198 120.400 -0.002 0.000 2.178 167 D HA -0.164 4.467 4.640 -0.015 0.000 0.201 167 D C 2.160 178.512 176.300 0.086 0.000 0.980 167 D CA 1.048 55.127 54.000 0.131 0.000 0.842 167 D CB -0.437 40.450 40.800 0.145 0.000 0.948 167 D HN 0.395 nan 8.370 nan 0.000 0.472 168 Q N 0.099 119.919 119.800 0.034 0.000 2.050 168 Q HA -0.088 4.243 4.340 -0.015 0.000 0.202 168 Q C 2.382 178.388 176.000 0.010 0.000 0.980 168 Q CA 0.861 56.676 55.803 0.019 0.000 0.840 168 Q CB 0.050 28.786 28.738 -0.004 0.000 0.898 168 Q HN 0.138 nan 8.270 nan 0.000 0.424 169 V N 0.905 120.811 119.914 -0.013 0.000 2.407 169 V HA -0.278 3.833 4.120 -0.015 0.000 0.248 169 V C 2.226 178.339 176.094 0.032 0.000 1.055 169 V CA 1.720 64.018 62.300 -0.004 0.000 1.049 169 V CB -0.995 30.838 31.823 0.016 0.000 0.662 169 V HN 0.404 nan 8.190 nan 0.000 0.455 170 A N 0.127 123.012 122.820 0.109 0.000 1.902 170 A HA -0.119 4.192 4.320 -0.015 0.000 0.217 170 A C 2.419 180.047 177.584 0.074 0.000 1.181 170 A CA 2.063 54.185 52.037 0.142 0.000 0.623 170 A CB -0.722 18.440 19.000 0.270 0.000 0.818 170 A HN 0.573 nan 8.150 nan 0.000 0.443 171 A N -0.418 122.442 122.820 0.066 0.000 1.969 171 A HA 0.233 4.544 4.320 -0.015 0.000 0.218 171 A C 2.394 179.998 177.584 0.034 0.000 1.169 171 A CA 1.838 53.904 52.037 0.049 0.000 0.635 171 A CB -0.746 18.284 19.000 0.050 0.000 0.810 171 A HN 1.010 nan 8.150 nan 0.000 0.445 172 A N -0.680 122.146 122.820 0.009 0.000 2.016 172 A HA 0.059 4.370 4.320 -0.015 0.000 0.217 172 A C 2.157 179.719 177.584 -0.035 0.000 1.162 172 A CA 2.017 54.055 52.037 0.001 0.000 0.662 172 A CB -0.646 18.334 19.000 -0.033 0.000 0.812 172 A HN 0.723 nan 8.150 nan 0.000 0.450 173 T N -3.723 110.781 114.554 -0.083 0.000 3.010 173 T HA 0.609 4.950 4.350 -0.015 0.000 0.257 173 T C 0.862 175.565 174.700 0.004 0.000 1.020 173 T CA 0.507 62.554 62.100 -0.088 0.000 0.938 173 T CB -0.170 68.608 68.868 -0.149 0.000 1.049 173 T HN 0.487 nan 8.240 nan 0.000 0.522 174 A N 0.000 122.830 122.820 0.017 0.000 2.254 174 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 174 A CA 0.000 52.051 52.037 0.024 0.000 0.836 174 A CB 0.000 19.015 19.000 0.024 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486