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 2cci_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.208 58.200 0.013 0.000 1.107 0 S CB 0.000 63.212 63.200 0.020 0.000 0.593 1 M N 1.989 121.574 119.600 -0.025 0.000 2.419 1 M HA 0.388 4.868 4.480 -0.001 0.000 0.252 1 M C 0.995 177.335 176.300 0.066 0.000 1.143 1 M CA 0.175 55.477 55.300 0.004 0.000 0.985 1 M CB -0.422 32.024 32.600 -0.257 0.000 1.489 1 M HN 0.353 nan 8.290 nan 0.000 0.484 2 E N 1.265 121.475 120.200 0.016 0.000 2.171 2 E HA -0.189 4.161 4.350 -0.001 0.000 0.197 2 E C 1.285 177.859 176.600 -0.043 0.000 0.997 2 E CA 0.988 57.380 56.400 -0.012 0.000 0.810 2 E CB 0.013 29.700 29.700 -0.021 0.000 0.738 2 E HN 0.565 nan 8.360 nan 0.000 0.467 3 N N 0.046 118.692 118.700 -0.090 0.000 2.381 3 N HA -0.077 4.663 4.740 -0.001 0.000 0.182 3 N C 0.057 175.351 175.510 -0.361 0.000 1.025 3 N CA 0.703 53.599 53.050 -0.256 0.000 0.888 3 N CB -0.033 38.219 38.487 -0.392 0.000 0.965 3 N HN 0.018 nan 8.380 nan 0.000 0.438 4 F N 1.117 121.017 119.950 -0.084 0.000 2.411 4 F HA 0.254 4.781 4.527 -0.001 0.000 0.350 4 F C 0.755 176.503 175.800 -0.086 0.000 1.114 4 F CA -0.901 57.049 58.000 -0.084 0.000 1.135 4 F CB 1.075 40.011 39.000 -0.108 0.000 1.120 4 F HN -0.193 nan 8.300 nan 0.000 0.495 5 Q N 3.556 123.403 119.800 0.078 0.000 2.293 5 Q HA 0.361 4.701 4.340 -0.001 0.000 0.261 5 Q C -1.198 174.813 176.000 0.020 0.000 0.960 5 Q CA -0.738 55.076 55.803 0.018 0.000 0.882 5 Q CB 1.280 30.008 28.738 -0.016 0.000 1.275 5 Q HN 0.483 nan 8.270 nan 0.000 0.445 6 K N 2.658 123.037 120.400 -0.034 0.000 2.297 6 K HA 0.235 4.555 4.320 -0.001 0.000 0.286 6 K C 0.051 176.628 176.600 -0.038 0.000 1.053 6 K CA -0.221 56.024 56.287 -0.069 0.000 0.940 6 K CB 1.139 33.492 32.500 -0.246 0.000 1.019 6 K HN 0.553 nan 8.250 nan 0.000 0.475 7 V N 2.445 122.361 119.914 0.003 0.000 2.690 7 V HA -0.002 4.117 4.120 -0.001 0.000 0.240 7 V C 0.119 176.242 176.094 0.049 0.000 1.078 7 V CA 0.751 63.053 62.300 0.004 0.000 1.102 7 V CB -0.303 31.500 31.823 -0.035 0.000 0.800 7 V HN 0.926 nan 8.190 nan 0.000 0.479 8 E N -0.676 119.596 120.200 0.121 0.000 2.396 8 E HA 0.355 4.705 4.350 -0.001 0.000 0.280 8 E C -0.982 175.789 176.600 0.286 0.000 1.065 8 E CA -0.912 55.596 56.400 0.179 0.000 0.831 8 E CB 1.545 31.299 29.700 0.091 0.000 1.272 8 E HN 0.078 nan 8.360 nan 0.000 0.443 9 K N 1.749 122.276 120.400 0.212 0.000 2.326 9 K HA 0.188 4.507 4.320 -0.001 0.000 0.275 9 K C -0.061 176.521 176.600 -0.029 0.000 1.018 9 K CA -0.261 55.993 56.287 -0.056 0.000 0.962 9 K CB 0.500 32.917 32.500 -0.139 0.000 0.953 9 K HN 0.604 nan 8.250 nan 0.000 0.475 10 I N 1.659 122.185 120.570 -0.074 0.000 4.433 10 I HA 0.227 4.397 4.170 -0.001 0.000 0.322 10 I C 0.947 177.029 176.117 -0.058 0.000 1.284 10 I CA 0.144 61.436 61.300 -0.013 0.000 1.269 10 I CB 0.252 38.297 38.000 0.075 0.000 1.219 10 I HN 0.758 nan 8.210 nan 0.000 0.436 11 G N 0.801 109.536 108.800 -0.109 0.000 2.649 11 G HA2 0.471 4.430 3.960 -0.001 0.000 0.290 11 G HA3 0.471 4.430 3.960 -0.001 0.000 0.290 11 G C -1.166 173.661 174.900 -0.121 0.000 1.426 11 G CA -0.174 44.866 45.100 -0.099 0.000 0.794 11 G HN -0.098 nan 8.290 nan 0.000 0.483 12 E N 0.600 120.746 120.200 -0.091 0.000 2.751 12 E HA 0.313 4.662 4.350 -0.001 0.000 0.219 12 E C 0.363 176.923 176.600 -0.067 0.000 1.060 12 E CA -0.461 55.889 56.400 -0.083 0.000 0.893 12 E CB 0.871 30.529 29.700 -0.071 0.000 1.300 12 E HN 0.619 nan 8.360 nan 0.000 0.433 13 G N 1.456 110.224 108.800 -0.054 0.000 2.865 13 G HA2 0.048 4.007 3.960 -0.001 0.000 0.292 13 G HA3 0.048 4.007 3.960 -0.001 0.000 0.292 13 G C 1.108 175.998 174.900 -0.016 0.000 0.800 13 G CA 0.596 45.681 45.100 -0.024 0.000 1.838 13 G HN 0.449 nan 8.290 nan 0.000 0.535 14 T N 1.862 116.368 114.554 -0.081 0.000 11.331 14 T HA -0.443 3.907 4.350 -0.001 0.000 0.419 14 T C 1.652 176.196 174.700 -0.260 0.000 1.441 14 T CA 2.815 64.796 62.100 -0.198 0.000 2.412 14 T CB -1.159 67.537 68.868 -0.287 0.000 2.900 14 T HN 0.563 nan 8.240 nan 0.000 0.995 15 Y N 1.633 121.923 120.300 -0.017 0.000 2.500 15 Y HA 0.485 5.034 4.550 -0.001 0.000 0.270 15 Y C 1.586 177.473 175.900 -0.022 0.000 1.134 15 Y CA 0.416 58.505 58.100 -0.019 0.000 1.293 15 Y CB 0.880 39.328 38.460 -0.021 0.000 1.063 15 Y HN 0.721 nan 8.280 nan 0.000 0.534 16 G N -1.034 107.828 108.800 0.104 0.000 2.368 16 G HA2 0.344 4.303 3.960 -0.001 0.000 0.293 16 G HA3 0.344 4.303 3.960 -0.001 0.000 0.293 16 G C -1.779 173.134 174.900 0.020 0.000 1.467 16 G CA -1.059 44.079 45.100 0.062 0.000 0.804 16 G HN -0.223 nan 8.290 nan 0.000 0.535 17 V N 0.075 119.989 119.914 -0.001 0.000 2.655 17 V HA 0.289 4.408 4.120 -0.001 0.000 0.300 17 V C 0.703 176.702 176.094 -0.158 0.000 1.044 17 V CA -0.319 61.880 62.300 -0.168 0.000 1.095 17 V CB 1.330 32.916 31.823 -0.394 0.000 0.952 17 V HN 0.571 nan 8.190 nan 0.000 0.485 18 V N 5.954 125.746 119.914 -0.202 0.000 2.385 18 V HA 0.330 4.449 4.120 -0.001 0.000 0.269 18 V C -0.471 175.503 176.094 -0.201 0.000 1.043 18 V CA -0.393 61.851 62.300 -0.093 0.000 0.906 18 V CB 0.236 32.033 31.823 -0.043 0.000 0.995 18 V HN 0.674 nan 8.190 nan 0.000 0.467 19 Y N 2.955 123.310 120.300 0.092 0.000 2.457 19 Y HA 0.476 5.026 4.550 -0.001 0.000 0.333 19 Y C 0.438 176.393 175.900 0.092 0.000 1.119 19 Y CA -0.813 57.335 58.100 0.081 0.000 1.143 19 Y CB 1.447 39.950 38.460 0.073 0.000 1.230 19 Y HN 0.463 nan 8.280 nan 0.000 0.469 20 K N 1.639 122.175 120.400 0.226 0.000 2.174 20 K HA 0.794 5.114 4.320 -0.001 0.000 0.275 20 K C -1.224 175.405 176.600 0.049 0.000 1.015 20 K CA -0.314 56.008 56.287 0.059 0.000 0.933 20 K CB 0.599 33.006 32.500 -0.155 0.000 1.025 20 K HN 0.812 nan 8.250 nan 0.000 0.463 21 A N 3.600 126.431 122.820 0.017 0.000 2.572 21 A HA 0.540 4.859 4.320 -0.001 0.000 0.295 21 A C -1.547 176.081 177.584 0.072 0.000 1.072 21 A CA -1.115 50.966 52.037 0.073 0.000 0.691 21 A CB 1.217 20.309 19.000 0.153 0.000 1.291 21 A HN 0.915 nan 8.150 nan 0.000 0.404 22 R N 1.556 122.096 120.500 0.067 0.000 2.562 22 R HA 0.537 4.876 4.340 -0.001 0.000 0.298 22 R C -0.615 175.682 176.300 -0.006 0.000 0.961 22 R CA -0.833 55.285 56.100 0.029 0.000 0.881 22 R CB 1.259 31.545 30.300 -0.024 0.000 1.159 22 R HN 0.574 nan 8.270 nan 0.000 0.450 23 N N 2.374 121.017 118.700 -0.095 0.000 2.452 23 N HA -0.023 4.717 4.740 -0.001 0.000 0.266 23 N C -0.069 175.319 175.510 -0.204 0.000 1.209 23 N CA 0.178 53.033 53.050 -0.324 0.000 0.929 23 N CB 1.021 39.312 38.487 -0.325 0.000 1.063 23 N HN 0.650 nan 8.380 nan 0.000 0.472 24 K N 3.117 123.388 120.400 -0.215 0.000 2.362 24 K HA -0.001 4.319 4.320 -0.001 0.000 0.200 24 K C 1.322 177.851 176.600 -0.118 0.000 1.046 24 K CA 0.870 57.077 56.287 -0.134 0.000 0.952 24 K CB 0.368 32.797 32.500 -0.119 0.000 0.753 24 K HN 0.553 nan 8.250 nan 0.000 0.466 25 L N -0.676 120.460 121.223 -0.145 0.000 2.349 25 L HA -0.020 4.320 4.340 -0.001 0.000 0.200 25 L C 2.326 179.143 176.870 -0.089 0.000 1.064 25 L CA 1.043 55.816 54.840 -0.110 0.000 0.821 25 L CB -0.208 41.779 42.059 -0.121 0.000 1.027 25 L HN 0.231 nan 8.230 nan 0.000 0.476 26 T N -4.156 110.338 114.554 -0.099 0.000 3.040 26 T HA 0.198 4.547 4.350 -0.001 0.000 0.252 26 T C 1.476 176.144 174.700 -0.054 0.000 1.064 26 T CA 0.674 62.733 62.100 -0.068 0.000 1.110 26 T CB 0.665 69.494 68.868 -0.065 0.000 0.921 26 T HN 0.403 nan 8.240 nan 0.000 0.480 27 G N 1.334 110.094 108.800 -0.066 0.000 2.157 27 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 27 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 27 G C -0.164 174.719 174.900 -0.028 0.000 0.979 27 G CA 0.200 45.272 45.100 -0.047 0.000 0.650 27 G HN 0.813 nan 8.290 nan 0.000 0.529 28 E N 0.151 120.337 120.200 -0.025 0.000 2.398 28 E HA 0.385 4.735 4.350 -0.001 0.000 0.263 28 E C 0.131 176.753 176.600 0.038 0.000 1.046 28 E CA -0.152 56.257 56.400 0.015 0.000 0.908 28 E CB 0.724 30.440 29.700 0.028 0.000 0.963 28 E HN 0.188 nan 8.360 nan 0.000 0.431 29 V N 5.040 124.990 119.914 0.060 0.000 2.435 29 V HA 0.395 4.514 4.120 -0.001 0.000 0.290 29 V C 0.106 176.283 176.094 0.139 0.000 1.030 29 V CA -0.519 61.805 62.300 0.039 0.000 0.881 29 V CB 1.080 32.883 31.823 -0.032 0.000 0.983 29 V HN 0.554 nan 8.190 nan 0.000 0.445 30 V N 1.468 121.467 119.914 0.142 0.000 3.181 30 V HA 1.056 5.175 4.120 -0.001 0.000 0.308 30 V C -0.307 175.949 176.094 0.271 0.000 1.214 30 V CA -0.993 61.457 62.300 0.250 0.000 1.053 30 V CB 1.959 33.935 31.823 0.256 0.000 1.069 30 V HN 1.115 nan 8.190 nan 0.000 0.441 31 A N 2.171 125.197 122.820 0.344 0.000 2.342 31 A HA 0.915 5.234 4.320 -0.001 0.000 0.323 31 A C -0.853 176.912 177.584 0.302 0.000 1.125 31 A CA -0.731 51.504 52.037 0.329 0.000 0.785 31 A CB 1.112 20.303 19.000 0.319 0.000 1.221 31 A HN 1.003 nan 8.150 nan 0.000 0.463 32 L N 2.157 123.533 121.223 0.254 0.000 2.325 32 L HA 0.489 4.829 4.340 -0.001 0.000 0.281 32 L C 0.091 177.121 176.870 0.267 0.000 1.004 32 L CA -0.449 54.538 54.840 0.245 0.000 0.823 32 L CB 1.754 43.935 42.059 0.203 0.000 1.236 32 L HN 0.733 nan 8.230 nan 0.000 0.415 33 K N 3.810 124.380 120.400 0.282 0.000 2.185 33 K HA 0.360 4.679 4.320 -0.001 0.000 0.269 33 K C -0.737 175.922 176.600 0.099 0.000 0.987 33 K CA -0.667 55.743 56.287 0.206 0.000 0.865 33 K CB 1.435 34.108 32.500 0.288 0.000 1.090 33 K HN 0.415 nan 8.250 nan 0.000 0.450 34 K N 4.909 125.329 120.400 0.033 0.000 2.159 34 K HA 0.373 4.693 4.320 -0.001 0.000 0.266 34 K C -0.934 175.611 176.600 -0.092 0.000 0.975 34 K CA -0.619 55.581 56.287 -0.145 0.000 0.865 34 K CB 0.803 33.255 32.500 -0.079 0.000 1.087 34 K HN 0.562 nan 8.250 nan 0.000 0.446 35 I N 4.452 124.899 120.570 -0.205 0.000 2.563 35 I HA 0.255 4.425 4.170 -0.001 0.000 0.276 35 I C -0.077 175.936 176.117 -0.172 0.000 1.074 35 I CA -0.635 60.559 61.300 -0.177 0.000 1.124 35 I CB 1.413 39.245 38.000 -0.278 0.000 1.225 35 I HN 0.450 nan 8.210 nan 0.000 0.482 36 R N 4.827 125.280 120.500 -0.079 0.000 2.537 36 R HA 0.289 4.629 4.340 -0.001 0.000 0.280 36 R C 0.280 176.555 176.300 -0.041 0.000 1.058 36 R CA 0.140 56.210 56.100 -0.050 0.000 1.057 36 R CB 0.746 31.050 30.300 0.007 0.000 0.973 36 R HN 0.711 nan 8.270 nan 0.000 0.438 37 L N 3.195 124.392 121.223 -0.044 0.000 2.638 37 L HA 0.076 4.416 4.340 -0.001 0.000 0.232 37 L C 0.414 177.278 176.870 -0.010 0.000 1.099 37 L CA -0.237 54.578 54.840 -0.042 0.000 0.883 37 L CB -0.220 41.808 42.059 -0.053 0.000 1.136 37 L HN 0.858 nan 8.230 nan 0.000 0.492 38 D N 0.553 120.954 120.400 0.001 0.000 3.574 38 D HA -0.237 4.403 4.640 -0.001 0.000 0.153 38 D C 0.206 176.508 176.300 0.003 0.000 0.965 38 D CA 1.698 55.704 54.000 0.009 0.000 1.047 38 D CB -0.881 39.932 40.800 0.021 0.000 0.492 38 D HN 0.244 nan 8.370 nan 0.000 0.492 39 T N -0.998 113.561 114.554 0.008 0.000 2.786 39 T HA 0.444 4.794 4.350 -0.001 0.000 0.316 39 T C -0.354 174.353 174.700 0.010 0.000 1.503 39 T CA -0.153 61.950 62.100 0.005 0.000 1.019 39 T CB 2.825 71.695 68.868 0.003 0.000 1.415 39 T HN 0.453 nan 8.240 nan 0.000 0.496 40 E N -1.230 118.976 120.200 0.010 0.000 4.086 40 E HA -0.176 4.173 4.350 -0.001 0.000 0.363 40 E C 0.662 177.273 176.600 0.017 0.000 0.616 40 E CA 1.924 58.331 56.400 0.012 0.000 1.293 40 E CB -2.495 27.212 29.700 0.012 0.000 1.747 40 E HN 1.001 nan 8.360 nan 0.000 0.405 41 T N -0.847 113.720 114.554 0.021 0.000 2.667 41 T HA 0.324 4.674 4.350 -0.001 0.000 0.305 41 T C 0.727 175.441 174.700 0.023 0.000 1.022 41 T CA -0.310 61.808 62.100 0.029 0.000 0.995 41 T CB 0.662 69.556 68.868 0.042 0.000 1.026 41 T HN -0.179 nan 8.240 nan 0.000 0.527 42 E N 0.953 121.170 120.200 0.028 0.000 2.676 42 E HA 0.388 4.738 4.350 -0.001 0.000 0.318 42 E C 1.281 177.889 176.600 0.013 0.000 1.514 42 E CA 0.846 57.259 56.400 0.022 0.000 1.667 42 E CB -1.138 28.579 29.700 0.029 0.000 1.336 42 E HN 0.999 nan 8.360 nan 0.000 0.492 43 G N -0.263 108.541 108.800 0.006 0.000 2.582 43 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.288 43 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.288 43 G C -0.027 174.860 174.900 -0.022 0.000 1.247 43 G CA -0.179 44.918 45.100 -0.005 0.000 0.972 43 G HN 0.299 nan 8.290 nan 0.000 0.557 44 V N 3.638 123.539 119.914 -0.022 0.000 2.485 44 V HA 0.317 4.437 4.120 -0.001 0.000 0.287 44 V C -1.287 174.776 176.094 -0.051 0.000 1.022 44 V CA -0.229 62.046 62.300 -0.043 0.000 1.067 44 V CB 0.764 32.582 31.823 -0.008 0.000 0.967 44 V HN 0.603 nan 8.190 nan 0.000 0.479 45 P HA 0.081 nan 4.420 nan 0.000 0.268 45 P C 0.984 178.268 177.300 -0.027 0.000 1.205 45 P CA 0.066 63.125 63.100 -0.068 0.000 0.771 45 P CB 0.654 32.245 31.700 -0.183 0.000 0.858 46 S N 1.698 117.406 115.700 0.014 0.000 2.359 46 S HA -0.231 4.238 4.470 -0.001 0.000 0.224 46 S C 1.874 176.492 174.600 0.029 0.000 1.035 46 S CA 2.041 60.255 58.200 0.023 0.000 1.018 46 S CB -2.027 61.197 63.200 0.038 0.000 0.876 46 S HN 0.622 nan 8.310 nan 0.000 0.448 47 T N 0.951 115.536 114.554 0.052 0.000 2.685 47 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 47 T C 1.949 176.678 174.700 0.049 0.000 1.034 47 T CA 1.796 63.939 62.100 0.072 0.000 1.149 47 T CB -1.151 67.799 68.868 0.137 0.000 0.860 47 T HN 0.681 nan 8.240 nan 0.000 0.449 48 A N 1.338 124.159 122.820 0.003 0.000 1.872 48 A HA 0.216 4.536 4.320 -0.001 0.000 0.214 48 A C 2.453 180.025 177.584 -0.020 0.000 1.187 48 A CA 1.176 53.200 52.037 -0.023 0.000 0.614 48 A CB -0.813 18.126 19.000 -0.101 0.000 0.826 48 A HN 0.560 nan 8.150 nan 0.000 0.442 49 I N -0.624 119.932 120.570 -0.024 0.000 2.151 49 I HA -0.348 3.822 4.170 -0.001 0.000 0.243 49 I C 2.825 178.935 176.117 -0.012 0.000 1.080 49 I CA 1.776 63.063 61.300 -0.023 0.000 1.339 49 I CB -0.303 37.689 38.000 -0.013 0.000 1.039 49 I HN 0.297 nan 8.210 nan 0.000 0.409 50 R N 0.318 120.823 120.500 0.008 0.000 2.082 50 R HA -0.245 4.095 4.340 -0.001 0.000 0.234 50 R C 2.297 178.615 176.300 0.030 0.000 1.136 50 R CA 1.967 58.080 56.100 0.022 0.000 0.935 50 R CB -0.459 29.864 30.300 0.038 0.000 0.842 50 R HN 0.379 nan 8.270 nan 0.000 0.430 51 E N 0.499 120.730 120.200 0.051 0.000 2.147 51 E HA -0.247 4.102 4.350 -0.001 0.000 0.199 51 E C 1.707 178.313 176.600 0.009 0.000 1.005 51 E CA 1.561 58.011 56.400 0.083 0.000 0.810 51 E CB -0.019 29.754 29.700 0.122 0.000 0.736 51 E HN 0.334 nan 8.360 nan 0.000 0.460 52 I N 0.233 120.784 120.570 -0.032 0.000 2.260 52 I HA -0.208 3.962 4.170 -0.001 0.000 0.237 52 I C 2.665 178.728 176.117 -0.090 0.000 1.075 52 I CA 0.915 62.163 61.300 -0.086 0.000 1.376 52 I CB -0.398 37.540 38.000 -0.104 0.000 1.107 52 I HN 0.120 nan 8.210 nan 0.000 0.420 53 S N 1.880 117.540 115.700 -0.067 0.000 2.372 53 S HA -0.214 4.256 4.470 -0.001 0.000 0.227 53 S C 2.015 176.578 174.600 -0.062 0.000 1.044 53 S CA 1.342 59.506 58.200 -0.059 0.000 1.050 53 S CB -1.154 62.022 63.200 -0.040 0.000 0.901 53 S HN 0.341 nan 8.310 nan 0.000 0.447 54 L N 0.121 121.311 121.223 -0.055 0.000 1.994 54 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 54 L C 2.689 179.461 176.870 -0.162 0.000 1.071 54 L CA 1.024 55.825 54.840 -0.066 0.000 0.745 54 L CB -0.694 41.362 42.059 -0.004 0.000 0.892 54 L HN 0.279 nan 8.230 nan 0.000 0.431 55 L N 0.125 121.208 121.223 -0.234 0.000 2.191 55 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 55 L C 2.459 179.203 176.870 -0.209 0.000 1.103 55 L CA 1.686 56.326 54.840 -0.333 0.000 0.769 55 L CB -0.676 41.217 42.059 -0.277 0.000 0.908 55 L HN 0.128 nan 8.230 nan 0.000 0.438 56 K N -0.569 119.742 120.400 -0.148 0.000 2.147 56 K HA -0.131 4.189 4.320 -0.001 0.000 0.205 56 K C 1.336 177.888 176.600 -0.079 0.000 1.049 56 K CA 1.306 57.528 56.287 -0.110 0.000 0.936 56 K CB 0.022 32.466 32.500 -0.093 0.000 0.722 56 K HN 0.448 nan 8.250 nan 0.000 0.446 57 E N 0.279 120.437 120.200 -0.070 0.000 2.437 57 E HA 0.062 4.411 4.350 -0.001 0.000 0.189 57 E C -0.405 176.188 176.600 -0.012 0.000 1.054 57 E CA 0.002 56.388 56.400 -0.024 0.000 0.874 57 E CB 0.335 30.032 29.700 -0.005 0.000 1.011 57 E HN 0.148 nan 8.360 nan 0.000 0.474 58 L N 1.996 123.179 121.223 -0.066 0.000 2.502 58 L HA 0.234 4.574 4.340 -0.001 0.000 0.247 58 L C -0.175 176.623 176.870 -0.119 0.000 1.180 58 L CA -0.351 54.459 54.840 -0.051 0.000 0.956 58 L CB 0.509 42.482 42.059 -0.144 0.000 1.282 58 L HN 0.029 nan 8.230 nan 0.000 0.470 59 N N 2.120 120.762 118.700 -0.098 0.000 2.521 59 N HA 0.139 4.878 4.740 -0.001 0.000 0.236 59 N C -1.205 174.099 175.510 -0.345 0.000 1.067 59 N CA -0.217 52.740 53.050 -0.155 0.000 0.939 59 N CB 0.454 38.900 38.487 -0.068 0.000 1.201 59 N HN 0.501 nan 8.380 nan 0.000 0.511 60 H N 3.233 122.002 119.070 -0.501 0.000 3.029 60 H HA 0.296 4.852 4.556 -0.001 0.000 0.358 60 H C -2.008 173.121 175.328 -0.333 0.000 1.129 60 H CA -1.178 54.491 56.048 -0.631 0.000 1.230 60 H CB 1.953 31.060 29.762 -1.092 0.000 1.827 60 H HN 0.302 nan 8.280 nan 0.000 0.530 61 P HA -0.094 nan 4.420 nan 0.000 0.226 61 P C -0.180 176.978 177.300 -0.236 0.000 1.146 61 P CA 1.186 64.056 63.100 -0.383 0.000 0.773 61 P CB 0.305 31.770 31.700 -0.392 0.000 0.772 62 N N -1.144 117.466 118.700 -0.150 0.000 2.203 62 N HA 0.210 4.949 4.740 -0.001 0.000 0.207 62 N C 0.223 175.775 175.510 0.071 0.000 1.130 62 N CA -0.175 52.892 53.050 0.027 0.000 0.861 62 N CB 0.360 38.901 38.487 0.090 0.000 1.005 62 N HN 0.136 nan 8.380 nan 0.000 0.507 63 I N 1.063 121.670 120.570 0.062 0.000 2.441 63 I HA 0.224 4.394 4.170 -0.001 0.000 0.295 63 I C 0.009 176.153 176.117 0.045 0.000 0.994 63 I CA -1.113 60.235 61.300 0.079 0.000 1.144 63 I CB 2.090 40.120 38.000 0.050 0.000 1.314 63 I HN -0.241 nan 8.210 nan 0.000 0.445 64 V N 6.106 126.085 119.914 0.107 0.000 2.681 64 V HA -0.111 4.009 4.120 -0.001 0.000 0.306 64 V C 0.678 176.838 176.094 0.110 0.000 1.077 64 V CA 0.316 62.687 62.300 0.119 0.000 1.224 64 V CB -0.095 31.834 31.823 0.176 0.000 0.879 64 V HN 0.641 nan 8.190 nan 0.000 0.494 65 K N 3.948 124.405 120.400 0.094 0.000 2.297 65 K HA 0.310 4.630 4.320 -0.001 0.000 0.286 65 K C -0.550 176.087 176.600 0.061 0.000 1.053 65 K CA -0.703 55.611 56.287 0.044 0.000 0.940 65 K CB 0.715 33.226 32.500 0.018 0.000 1.019 65 K HN 0.504 nan 8.250 nan 0.000 0.475 66 L N 6.663 127.843 121.223 -0.072 0.000 2.268 66 L HA 0.165 4.505 4.340 -0.001 0.000 0.289 66 L C 0.299 177.063 176.870 -0.176 0.000 1.064 66 L CA 0.341 55.021 54.840 -0.266 0.000 0.824 66 L CB 0.550 42.405 42.059 -0.340 0.000 1.202 66 L HN 0.792 nan 8.230 nan 0.000 0.433 67 L N 2.765 123.903 121.223 -0.141 0.000 2.162 67 L HA 0.251 4.590 4.340 -0.001 0.000 0.205 67 L C 0.160 176.989 176.870 -0.069 0.000 1.086 67 L CA 0.578 55.382 54.840 -0.061 0.000 0.778 67 L CB -0.045 42.021 42.059 0.011 0.000 0.928 67 L HN 0.621 nan 8.230 nan 0.000 0.446 68 D N -2.119 118.212 120.400 -0.115 0.000 2.654 68 D HA 0.348 4.988 4.640 -0.001 0.000 0.231 68 D C -1.455 174.765 176.300 -0.134 0.000 1.239 68 D CA -0.217 53.730 54.000 -0.088 0.000 0.790 68 D CB 2.813 43.608 40.800 -0.009 0.000 1.480 68 D HN -0.389 nan 8.370 nan 0.000 0.442 69 V N 3.030 122.884 119.914 -0.100 0.000 2.376 69 V HA 0.451 4.571 4.120 -0.001 0.000 0.287 69 V C 0.018 176.103 176.094 -0.015 0.000 1.015 69 V CA -0.571 61.675 62.300 -0.090 0.000 0.834 69 V CB 1.285 33.020 31.823 -0.145 0.000 1.001 69 V HN 0.436 nan 8.190 nan 0.000 0.428 70 I N 4.582 125.183 120.570 0.051 0.000 2.301 70 I HA 0.280 4.450 4.170 -0.001 0.000 0.292 70 I C 0.475 176.718 176.117 0.210 0.000 1.046 70 I CA 0.128 61.497 61.300 0.115 0.000 1.282 70 I CB 0.395 38.435 38.000 0.067 0.000 1.409 70 I HN 0.597 nan 8.210 nan 0.000 0.484 71 H N 6.102 125.201 119.070 0.048 0.000 2.702 71 H HA 0.292 4.848 4.556 -0.001 0.000 0.252 71 H C -0.480 174.871 175.328 0.038 0.000 1.493 71 H CA -0.617 55.449 56.048 0.031 0.000 1.273 71 H CB 0.345 30.112 29.762 0.009 0.000 1.537 71 H HN 0.529 nan 8.280 nan 0.000 0.547 72 T N 2.538 117.131 114.554 0.064 0.000 2.904 72 T HA -0.016 4.334 4.350 -0.001 0.000 0.290 72 T C 1.254 175.876 174.700 -0.130 0.000 1.018 72 T CA -0.699 61.393 62.100 -0.013 0.000 1.075 72 T CB 1.280 70.184 68.868 0.061 0.000 0.986 72 T HN 0.619 nan 8.240 nan 0.000 0.523 73 E N 0.778 120.901 120.200 -0.129 0.000 2.274 73 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 73 E C 1.779 178.334 176.600 -0.075 0.000 0.996 73 E CA 0.527 56.845 56.400 -0.135 0.000 0.840 73 E CB 0.007 29.648 29.700 -0.099 0.000 0.772 73 E HN 0.518 nan 8.360 nan 0.000 0.491 74 N N -0.237 118.438 118.700 -0.041 0.000 2.387 74 N HA 0.024 4.764 4.740 -0.001 0.000 0.176 74 N C 0.063 175.561 175.510 -0.019 0.000 1.022 74 N CA 0.594 53.633 53.050 -0.018 0.000 0.883 74 N CB 0.441 38.930 38.487 0.003 0.000 1.019 74 N HN -0.020 nan 8.380 nan 0.000 0.435 75 K N -0.077 120.317 120.400 -0.010 0.000 2.469 75 K HA 0.458 4.778 4.320 -0.001 0.000 0.268 75 K C -1.780 174.795 176.600 -0.041 0.000 1.027 75 K CA -0.728 55.529 56.287 -0.051 0.000 0.893 75 K CB 2.308 34.778 32.500 -0.049 0.000 1.460 75 K HN -0.164 nan 8.250 nan 0.000 0.449 76 L N 1.859 122.986 121.223 -0.161 0.000 2.482 76 L HA 0.415 4.754 4.340 -0.001 0.000 0.269 76 L C -1.997 174.742 176.870 -0.219 0.000 0.967 76 L CA -0.271 54.521 54.840 -0.080 0.000 0.851 76 L CB 1.061 43.093 42.059 -0.045 0.000 1.242 76 L HN 0.508 nan 8.230 nan 0.000 0.404 77 Y N 5.128 125.418 120.300 -0.016 0.000 2.331 77 Y HA 0.561 5.110 4.550 -0.001 0.000 0.338 77 Y C -0.231 175.619 175.900 -0.084 0.000 0.992 77 Y CA -0.598 57.473 58.100 -0.048 0.000 1.121 77 Y CB 1.646 40.048 38.460 -0.096 0.000 1.184 77 Y HN 0.322 nan 8.280 nan 0.000 0.469 78 L N 5.156 126.418 121.223 0.065 0.000 2.272 78 L HA 0.461 4.800 4.340 -0.001 0.000 0.289 78 L C -0.817 176.004 176.870 -0.081 0.000 1.032 78 L CA -0.949 53.846 54.840 -0.075 0.000 0.810 78 L CB 1.199 43.234 42.059 -0.041 0.000 1.205 78 L HN 0.360 nan 8.230 nan 0.000 0.422 79 V N 4.264 124.038 119.914 -0.233 0.000 2.275 79 V HA 0.334 4.453 4.120 -0.001 0.000 0.272 79 V C -0.019 175.970 176.094 -0.175 0.000 1.028 79 V CA -0.400 61.816 62.300 -0.140 0.000 0.810 79 V CB 0.506 32.230 31.823 -0.164 0.000 1.043 79 V HN 0.401 nan 8.190 nan 0.000 0.453 80 F N 2.158 122.133 119.950 0.042 0.000 2.380 80 F HA 0.426 4.953 4.527 -0.001 0.000 0.321 80 F C 1.147 177.000 175.800 0.088 0.000 1.103 80 F CA -0.861 57.172 58.000 0.054 0.000 1.067 80 F CB 0.806 39.841 39.000 0.057 0.000 1.265 80 F HN 0.586 nan 8.300 nan 0.000 0.517 81 E N 1.037 121.403 120.200 0.275 0.000 2.415 81 E HA 0.069 4.418 4.350 -0.001 0.000 0.262 81 E C -1.254 175.499 176.600 0.255 0.000 1.038 81 E CA -0.372 56.161 56.400 0.221 0.000 0.921 81 E CB 0.659 30.441 29.700 0.137 0.000 0.950 81 E HN 0.490 nan 8.360 nan 0.000 0.438 82 F N 3.032 123.044 119.950 0.104 0.000 2.399 82 F HA 0.471 4.998 4.527 -0.001 0.000 0.334 82 F C -1.356 174.476 175.800 0.054 0.000 1.097 82 F CA -0.819 57.228 58.000 0.078 0.000 1.076 82 F CB 0.784 39.834 39.000 0.083 0.000 1.162 82 F HN 0.401 nan 8.300 nan 0.000 0.495 83 L N 5.132 125.765 121.223 -0.984 0.000 2.401 83 L HA 0.290 4.630 4.340 -0.001 0.000 0.266 83 L C 0.775 177.013 176.870 -1.052 0.000 0.991 83 L CA -0.678 53.731 54.840 -0.718 0.000 0.818 83 L CB 1.521 43.369 42.059 -0.352 0.000 1.321 83 L HN 0.748 nan 8.230 nan 0.000 0.413 84 H N 1.403 120.162 119.070 -0.518 0.000 2.297 84 H HA -0.188 4.368 4.556 -0.000 0.000 0.289 84 H C 0.129 175.338 175.328 -0.199 0.000 1.105 84 H CA 2.537 58.455 56.048 -0.217 0.000 1.219 84 H CB 0.397 30.122 29.762 -0.062 0.000 1.351 84 H HN 0.650 nan 8.280 nan 0.000 0.481 85 Q N -0.611 119.007 119.800 -0.304 0.000 2.687 85 Q HA 0.212 4.552 4.340 -0.001 0.000 0.295 85 Q C -1.385 174.509 176.000 -0.176 0.000 0.920 85 Q CA -0.570 55.079 55.803 -0.256 0.000 0.766 85 Q CB 1.426 30.035 28.738 -0.214 0.000 1.467 85 Q HN 0.372 nan 8.270 nan 0.000 0.415 86 D N 0.062 120.388 120.400 -0.124 0.000 2.398 86 D HA 0.164 4.804 4.640 -0.001 0.000 0.247 86 D C 0.624 176.912 176.300 -0.021 0.000 1.227 86 D CA -0.715 53.228 54.000 -0.095 0.000 0.980 86 D CB 0.789 41.539 40.800 -0.083 0.000 1.106 86 D HN 0.420 nan 8.370 nan 0.000 0.493 87 L N -0.075 121.137 121.223 -0.017 0.000 2.095 87 L HA -0.003 4.336 4.340 -0.001 0.000 0.204 87 L C 2.074 179.021 176.870 0.128 0.000 1.080 87 L CA 1.603 56.488 54.840 0.076 0.000 0.759 87 L CB -0.825 41.244 42.059 0.016 0.000 0.914 87 L HN 0.552 nan 8.230 nan 0.000 0.439 88 K N -0.267 120.171 120.400 0.063 0.000 2.103 88 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 88 K C 2.116 178.761 176.600 0.075 0.000 1.048 88 K CA 1.513 57.841 56.287 0.068 0.000 0.930 88 K CB 0.019 32.545 32.500 0.043 0.000 0.716 88 K HN 0.332 nan 8.250 nan 0.000 0.444 89 K N -0.478 119.967 120.400 0.075 0.000 2.097 89 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 89 K C 2.023 178.715 176.600 0.154 0.000 1.049 89 K CA 1.381 57.720 56.287 0.086 0.000 0.933 89 K CB -0.215 32.320 32.500 0.059 0.000 0.717 89 K HN 0.088 nan 8.250 nan 0.000 0.442 90 F N 1.557 121.529 119.950 0.036 0.000 2.098 90 F HA -0.084 4.442 4.527 -0.001 0.000 0.294 90 F C 2.002 177.847 175.800 0.075 0.000 1.107 90 F CA 1.330 59.374 58.000 0.073 0.000 1.234 90 F CB -0.228 38.832 39.000 0.099 0.000 1.002 90 F HN -0.103 nan 8.300 nan 0.000 0.472 91 M N 0.057 119.631 119.600 -0.043 0.000 2.108 91 M HA -0.251 4.229 4.480 -0.001 0.000 0.261 91 M C 1.727 177.954 176.300 -0.120 0.000 1.066 91 M CA 1.987 57.210 55.300 -0.130 0.000 1.107 91 M CB -0.803 31.801 32.600 0.007 0.000 1.356 91 M HN 0.024 nan 8.290 nan 0.000 0.406 92 D N 0.695 121.071 120.400 -0.040 0.000 2.158 92 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 92 D C 1.999 178.268 176.300 -0.051 0.000 0.995 92 D CA 1.796 55.781 54.000 -0.025 0.000 0.846 92 D CB -0.198 40.609 40.800 0.013 0.000 0.941 92 D HN 0.415 nan 8.370 nan 0.000 0.456 93 A N 0.020 122.799 122.820 -0.070 0.000 1.898 93 A HA -0.013 4.307 4.320 -0.001 0.000 0.214 93 A C 1.981 179.471 177.584 -0.156 0.000 1.183 93 A CA 0.827 52.823 52.037 -0.068 0.000 0.622 93 A CB -0.114 18.897 19.000 0.018 0.000 0.824 93 A HN 0.105 nan 8.150 nan 0.000 0.444 94 S N 0.268 115.776 115.700 -0.320 0.000 2.859 94 S HA 0.397 4.867 4.470 -0.001 0.000 0.245 94 S C 1.288 175.765 174.600 -0.205 0.000 1.008 94 S CA 0.348 58.348 58.200 -0.334 0.000 1.089 94 S CB -0.027 62.807 63.200 -0.609 0.000 0.798 94 S HN 0.674 nan 8.310 nan 0.000 0.477 95 A N 0.503 123.239 122.820 -0.140 0.000 2.132 95 A HA 0.282 4.601 4.320 -0.001 0.000 0.213 95 A C 1.765 179.302 177.584 -0.079 0.000 1.154 95 A CA 0.268 52.247 52.037 -0.097 0.000 0.753 95 A CB -0.196 18.762 19.000 -0.069 0.000 0.826 95 A HN 0.515 nan 8.150 nan 0.000 0.469 96 L N -0.255 120.920 121.223 -0.080 0.000 2.056 96 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 96 L C 2.656 179.488 176.870 -0.064 0.000 1.078 96 L CA 1.977 56.777 54.840 -0.065 0.000 0.749 96 L CB -0.079 41.942 42.059 -0.062 0.000 0.901 96 L HN 0.620 nan 8.230 nan 0.000 0.433 97 T N -5.060 109.450 114.554 -0.073 0.000 2.954 97 T HA 0.527 4.877 4.350 -0.001 0.000 0.252 97 T C 0.716 175.376 174.700 -0.066 0.000 0.983 97 T CA 0.213 62.275 62.100 -0.064 0.000 0.941 97 T CB 1.025 69.858 68.868 -0.058 0.000 1.141 97 T HN 0.405 nan 8.240 nan 0.000 0.500 98 G N 1.342 110.092 108.800 -0.084 0.000 2.462 98 G HA2 0.125 4.085 3.960 -0.001 0.000 0.685 98 G HA3 0.125 4.085 3.960 -0.001 0.000 0.685 98 G C -1.221 173.627 174.900 -0.086 0.000 1.295 98 G CA -0.787 44.263 45.100 -0.084 0.000 0.941 98 G HN 0.537 nan 8.290 nan 0.000 0.554 99 I N 2.379 122.909 120.570 -0.067 0.000 2.342 99 I HA 0.340 4.510 4.170 -0.001 0.000 0.291 99 I C -1.379 174.745 176.117 0.013 0.000 1.010 99 I CA -1.814 59.472 61.300 -0.022 0.000 1.308 99 I CB 1.384 39.403 38.000 0.032 0.000 1.400 99 I HN 0.348 nan 8.210 nan 0.000 0.488 100 P HA -0.072 nan 4.420 nan 0.000 0.266 100 P C 0.594 177.906 177.300 0.020 0.000 1.193 100 P CA -0.315 62.794 63.100 0.015 0.000 0.770 100 P CB 0.997 32.707 31.700 0.016 0.000 0.836 101 L N 4.654 125.888 121.223 0.018 0.000 2.012 101 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 101 L C -0.951 175.927 176.870 0.012 0.000 1.073 101 L CA 2.293 57.154 54.840 0.035 0.000 0.748 101 L CB -2.410 39.668 42.059 0.032 0.000 0.891 101 L HN 0.272 nan 8.230 nan 0.000 0.431 102 P HA -0.141 nan 4.420 nan 0.000 0.218 102 P C 1.939 179.201 177.300 -0.063 0.000 1.149 102 P CA 1.140 64.209 63.100 -0.052 0.000 0.817 102 P CB -0.074 31.596 31.700 -0.050 0.000 0.785 103 L N -1.067 120.107 121.223 -0.082 0.000 2.131 103 L HA -0.007 4.333 4.340 -0.001 0.000 0.206 103 L C 2.127 178.871 176.870 -0.211 0.000 1.087 103 L CA 1.361 56.073 54.840 -0.213 0.000 0.767 103 L CB -0.861 41.050 42.059 -0.248 0.000 0.917 103 L HN -0.164 nan 8.230 nan 0.000 0.441 104 I N -0.431 120.138 120.570 -0.002 0.000 2.163 104 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 104 I C 2.536 178.814 176.117 0.269 0.000 1.085 104 I CA 1.555 62.968 61.300 0.188 0.000 1.347 104 I CB -0.427 37.731 38.000 0.262 0.000 1.044 104 I HN 0.272 nan 8.210 nan 0.000 0.408 105 K N 0.495 121.002 120.400 0.179 0.000 2.032 105 K HA -0.230 4.089 4.320 -0.001 0.000 0.209 105 K C 2.406 179.170 176.600 0.272 0.000 1.048 105 K CA 1.928 58.311 56.287 0.160 0.000 0.927 105 K CB -0.149 32.269 32.500 -0.138 0.000 0.712 105 K HN 0.132 nan 8.250 nan 0.000 0.441 106 S N -0.460 115.324 115.700 0.139 0.000 2.351 106 S HA -0.178 4.291 4.470 -0.001 0.000 0.220 106 S C 1.929 176.724 174.600 0.325 0.000 1.035 106 S CA 1.304 59.612 58.200 0.180 0.000 1.031 106 S CB -0.435 62.784 63.200 0.032 0.000 0.928 106 S HN 0.363 nan 8.310 nan 0.000 0.433 107 Y N 1.048 121.448 120.300 0.166 0.000 2.165 107 Y HA -0.071 4.479 4.550 0.000 0.000 0.286 107 Y C 2.301 178.277 175.900 0.127 0.000 1.155 107 Y CA 0.645 58.822 58.100 0.128 0.000 1.164 107 Y CB -1.219 37.321 38.460 0.133 0.000 0.978 107 Y HN 0.280 nan 8.280 nan 0.000 0.513 108 L N -1.052 120.392 121.223 0.368 0.000 2.056 108 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 108 L C 2.275 179.230 176.870 0.142 0.000 1.078 108 L CA 1.378 56.375 54.840 0.262 0.000 0.749 108 L CB -1.079 41.147 42.059 0.279 0.000 0.901 108 L HN 0.132 nan 8.230 nan 0.000 0.433 109 F N 0.073 120.001 119.950 -0.036 0.000 2.161 109 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 109 F C 2.359 178.017 175.800 -0.237 0.000 1.089 109 F CA 1.976 59.689 58.000 -0.479 0.000 1.282 109 F CB -0.220 38.571 39.000 -0.348 0.000 1.010 109 F HN 0.261 nan 8.300 nan 0.000 0.485 110 Q N -0.217 119.515 119.800 -0.113 0.000 2.123 110 Q HA -0.045 4.295 4.340 -0.001 0.000 0.196 110 Q C 2.389 178.309 176.000 -0.134 0.000 0.958 110 Q CA 1.227 56.936 55.803 -0.157 0.000 0.841 110 Q CB -0.208 28.538 28.738 0.014 0.000 0.915 110 Q HN 0.424 nan 8.270 nan 0.000 0.455 111 L N 0.605 121.782 121.223 -0.077 0.000 2.013 111 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 111 L C 2.294 179.088 176.870 -0.127 0.000 1.073 111 L CA 1.184 55.969 54.840 -0.091 0.000 0.753 111 L CB -0.419 41.606 42.059 -0.056 0.000 0.890 111 L HN 0.253 nan 8.230 nan 0.000 0.432 112 L N -1.058 120.072 121.223 -0.154 0.000 2.141 112 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 112 L C 2.712 179.456 176.870 -0.209 0.000 1.094 112 L CA 1.099 55.837 54.840 -0.170 0.000 0.763 112 L CB -0.378 41.569 42.059 -0.186 0.000 0.908 112 L HN 0.330 nan 8.230 nan 0.000 0.437 113 Q N -0.566 119.058 119.800 -0.293 0.000 2.124 113 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 113 Q C 2.230 178.124 176.000 -0.176 0.000 0.977 113 Q CA 1.457 57.122 55.803 -0.230 0.000 0.850 113 Q CB -0.247 28.338 28.738 -0.256 0.000 0.901 113 Q HN 0.623 nan 8.270 nan 0.000 0.429 114 G N 0.627 109.348 108.800 -0.133 0.000 2.402 114 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 114 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 114 G C 1.315 176.145 174.900 -0.116 0.000 1.162 114 G CA 0.338 45.365 45.100 -0.121 0.000 0.777 114 G HN 0.234 nan 8.290 nan 0.000 0.539 115 L N 1.251 122.382 121.223 -0.153 0.000 2.109 115 L HA 0.265 4.604 4.340 -0.001 0.000 0.207 115 L C 3.051 179.753 176.870 -0.279 0.000 1.086 115 L CA 1.747 56.433 54.840 -0.258 0.000 0.760 115 L CB -0.603 41.299 42.059 -0.262 0.000 0.910 115 L HN 0.231 nan 8.230 nan 0.000 0.437 116 A N -1.107 121.639 122.820 -0.124 0.000 1.902 116 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 116 A C 2.251 179.862 177.584 0.045 0.000 1.181 116 A CA 1.835 53.865 52.037 -0.011 0.000 0.623 116 A CB -1.104 17.890 19.000 -0.009 0.000 0.818 116 A HN 0.449 nan 8.150 nan 0.000 0.443 117 F N 0.401 120.246 119.950 -0.175 0.000 2.069 117 F HA -0.283 4.244 4.527 -0.001 0.000 0.298 117 F C 2.683 178.520 175.800 0.061 0.000 1.113 117 F CA 1.818 59.740 58.000 -0.131 0.000 1.214 117 F CB -0.653 38.028 39.000 -0.530 0.000 0.978 117 F HN 0.331 nan 8.300 nan 0.000 0.474 118 C N -0.199 119.205 119.300 0.173 0.000 2.385 118 C HA -0.278 4.182 4.460 -0.001 0.000 0.275 118 C C 2.743 177.918 174.990 0.307 0.000 1.207 118 C CA 1.495 60.643 59.018 0.217 0.000 1.760 118 C CB -1.604 26.235 27.740 0.165 0.000 2.051 118 C HN 0.515 nan 8.230 nan 0.000 0.467 119 H N -0.243 118.964 119.070 0.228 0.000 2.395 119 H HA -0.017 4.538 4.556 -0.001 0.000 0.299 119 H C 2.492 177.919 175.328 0.165 0.000 1.070 119 H CA 1.490 57.701 56.048 0.271 0.000 1.356 119 H CB -0.726 29.157 29.762 0.202 0.000 1.401 119 H HN 0.360 nan 8.280 nan 0.000 0.524 120 S N 0.054 115.860 115.700 0.176 0.000 2.555 120 S HA -0.081 4.389 4.470 -0.001 0.000 0.230 120 S C 0.286 174.686 174.600 -0.334 0.000 0.978 120 S CA 0.560 58.718 58.200 -0.070 0.000 0.934 120 S CB -0.127 62.978 63.200 -0.158 0.000 0.766 120 S HN 0.534 nan 8.310 nan 0.000 0.533 121 H N 0.355 119.321 119.070 -0.174 0.000 2.505 121 H HA 0.291 4.846 4.556 -0.001 0.000 0.260 121 H C 0.155 175.371 175.328 -0.187 0.000 1.168 121 H CA -0.552 55.374 56.048 -0.202 0.000 0.945 121 H CB -0.027 29.593 29.762 -0.236 0.000 1.800 121 H HN 0.200 nan 8.280 nan 0.000 0.586 122 R N -1.083 119.266 120.500 -0.252 0.000 3.184 122 R HA -0.152 4.188 4.340 -0.001 0.000 0.242 122 R C -1.554 174.501 176.300 -0.410 0.000 0.907 122 R CA 0.471 56.091 56.100 -0.799 0.000 0.618 122 R CB -3.130 26.681 30.300 -0.816 0.000 1.016 122 R HN 0.128 nan 8.270 nan 0.000 0.469 123 V N 1.368 121.373 119.914 0.152 0.000 2.487 123 V HA 0.458 4.578 4.120 -0.001 0.000 0.298 123 V C 0.409 176.895 176.094 0.655 0.000 1.028 123 V CA -0.919 61.604 62.300 0.372 0.000 0.860 123 V CB 1.963 33.977 31.823 0.317 0.000 0.991 123 V HN 0.345 nan 8.190 nan 0.000 0.427 124 L N 4.066 125.619 121.223 0.549 0.000 2.282 124 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 124 L C 1.353 178.387 176.870 0.274 0.000 1.033 124 L CA -0.599 54.480 54.840 0.399 0.000 0.807 124 L CB 1.139 43.343 42.059 0.242 0.000 1.209 124 L HN 0.771 nan 8.230 nan 0.000 0.423 125 H N 4.812 123.962 119.070 0.134 0.000 2.333 125 H HA -0.004 4.551 4.556 -0.000 0.000 0.302 125 H C 0.785 176.073 175.328 -0.066 0.000 1.075 125 H CA 1.393 57.387 56.048 -0.091 0.000 1.348 125 H CB 0.533 30.140 29.762 -0.258 0.000 1.393 125 H HN 0.602 nan 8.280 nan 0.000 0.509 126 R N -0.225 120.382 120.500 0.179 0.000 4.000 126 R HA -0.184 4.155 4.340 -0.001 0.000 0.362 126 R C -0.629 175.724 176.300 0.089 0.000 1.183 126 R CA 1.085 57.251 56.100 0.110 0.000 1.011 126 R CB -1.435 28.917 30.300 0.087 0.000 1.501 126 R HN 0.318 nan 8.270 nan 0.000 0.553 127 D N 0.181 120.693 120.400 0.187 0.000 3.256 127 D HA 0.199 4.839 4.640 -0.001 0.000 0.332 127 D C -0.748 175.586 176.300 0.056 0.000 1.327 127 D CA -0.214 53.845 54.000 0.099 0.000 0.735 127 D CB 0.258 41.075 40.800 0.028 0.000 1.280 127 D HN 0.094 nan 8.370 nan 0.000 0.572 128 L N 2.002 123.195 121.223 -0.050 0.000 2.361 128 L HA 0.358 4.698 4.340 -0.001 0.000 0.278 128 L C 0.392 177.042 176.870 -0.367 0.000 1.113 128 L CA 0.235 54.914 54.840 -0.267 0.000 0.849 128 L CB 0.294 42.185 42.059 -0.280 0.000 1.155 128 L HN 0.089 nan 8.230 nan 0.000 0.452 129 K N 2.226 122.376 120.400 -0.417 0.000 2.578 129 K HA 0.433 4.752 4.320 -0.001 0.000 0.269 129 K C -2.795 173.610 176.600 -0.326 0.000 0.941 129 K CA -1.611 54.288 56.287 -0.648 0.000 0.847 129 K CB 1.436 33.509 32.500 -0.712 0.000 1.397 129 K HN -0.126 nan 8.250 nan 0.000 0.422 130 P HA -0.376 nan 4.420 nan 0.000 0.224 130 P C 0.964 178.218 177.300 -0.077 0.000 1.153 130 P CA 1.966 65.020 63.100 -0.077 0.000 0.947 130 P CB -0.067 31.650 31.700 0.028 0.000 0.790 131 Q N -1.815 117.945 119.800 -0.067 0.000 2.508 131 Q HA -0.116 4.224 4.340 -0.001 0.000 0.214 131 Q C 0.702 176.647 176.000 -0.092 0.000 0.979 131 Q CA 1.328 57.092 55.803 -0.065 0.000 0.911 131 Q CB -1.010 27.698 28.738 -0.049 0.000 0.969 131 Q HN 0.337 nan 8.270 nan 0.000 0.504 132 N N 0.217 118.848 118.700 -0.115 0.000 2.205 132 N HA 0.263 5.003 4.740 -0.001 0.000 0.201 132 N C -0.504 174.926 175.510 -0.133 0.000 1.128 132 N CA 0.086 53.070 53.050 -0.111 0.000 0.867 132 N CB 0.764 39.200 38.487 -0.085 0.000 0.996 132 N HN 0.207 nan 8.380 nan 0.000 0.503 133 L N 1.266 122.400 121.223 -0.149 0.000 2.313 133 L HA 0.530 4.870 4.340 -0.001 0.000 0.283 133 L C -0.523 176.244 176.870 -0.171 0.000 1.013 133 L CA -0.648 54.092 54.840 -0.167 0.000 0.816 133 L CB 1.717 43.666 42.059 -0.183 0.000 1.236 133 L HN -0.273 nan 8.230 nan 0.000 0.419 134 L N 4.877 125.991 121.223 -0.181 0.000 2.329 134 L HA 0.658 4.997 4.340 -0.001 0.000 0.279 134 L C -0.184 176.543 176.870 -0.238 0.000 1.014 134 L CA -0.719 54.001 54.840 -0.201 0.000 0.814 134 L CB 1.874 43.814 42.059 -0.199 0.000 1.257 134 L HN 0.556 nan 8.230 nan 0.000 0.424 135 I N -0.568 119.851 120.570 -0.252 0.000 2.648 135 I HA 0.625 4.794 4.170 -0.001 0.000 0.304 135 I C -0.401 175.618 176.117 -0.163 0.000 1.009 135 I CA -0.646 60.500 61.300 -0.256 0.000 1.114 135 I CB 1.794 39.584 38.000 -0.349 0.000 1.293 135 I HN 0.659 nan 8.210 nan 0.000 0.449 136 N N 1.736 120.370 118.700 -0.110 0.000 2.752 136 N HA 0.355 5.095 4.740 -0.001 0.000 0.316 136 N C 0.736 176.210 175.510 -0.060 0.000 1.343 136 N CA 0.136 53.148 53.050 -0.063 0.000 0.875 136 N CB -0.391 38.068 38.487 -0.048 0.000 1.120 136 N HN 0.748 nan 8.380 nan 0.000 0.562 137 T N -3.163 111.354 114.554 -0.061 0.000 3.009 137 T HA 0.108 4.458 4.350 -0.001 0.000 0.258 137 T C 0.940 175.601 174.700 -0.065 0.000 1.063 137 T CA 0.698 62.735 62.100 -0.104 0.000 1.139 137 T CB -0.409 68.391 68.868 -0.114 0.000 0.890 137 T HN 0.552 nan 8.240 nan 0.000 0.471 138 E N 1.162 121.341 120.200 -0.035 0.000 2.502 138 E HA 0.337 4.687 4.350 -0.001 0.000 0.194 138 E C 1.518 178.119 176.600 0.002 0.000 1.062 138 E CA 0.242 56.631 56.400 -0.018 0.000 0.867 138 E CB -0.118 29.575 29.700 -0.012 0.000 0.888 138 E HN 0.686 nan 8.360 nan 0.000 0.510 139 G N 0.717 109.529 108.800 0.021 0.000 2.195 139 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.224 139 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.224 139 G C 0.412 175.426 174.900 0.190 0.000 0.990 139 G CA -0.157 44.996 45.100 0.088 0.000 0.639 139 G HN 0.462 nan 8.290 nan 0.000 0.514 140 A N -0.151 122.723 122.820 0.089 0.000 2.386 140 A HA 0.776 5.096 4.320 -0.001 0.000 0.248 140 A C 0.118 177.699 177.584 -0.006 0.000 1.082 140 A CA 0.550 52.623 52.037 0.060 0.000 0.789 140 A CB 0.710 19.710 19.000 -0.000 0.000 1.025 140 A HN 1.410 nan 8.150 nan 0.000 0.490 141 I N 0.054 120.588 120.570 -0.060 0.000 2.686 141 I HA 0.546 4.716 4.170 -0.001 0.000 0.295 141 I C -0.915 175.119 176.117 -0.138 0.000 1.114 141 I CA -0.634 60.535 61.300 -0.219 0.000 1.038 141 I CB 1.850 39.565 38.000 -0.474 0.000 1.238 141 I HN 0.700 nan 8.210 nan 0.000 0.420 142 K N 7.143 127.456 120.400 -0.145 0.000 2.422 142 K HA 0.528 4.847 4.320 -0.001 0.000 0.251 142 K C -1.389 175.170 176.600 -0.069 0.000 0.933 142 K CA -0.800 55.442 56.287 -0.076 0.000 0.798 142 K CB 2.474 34.944 32.500 -0.049 0.000 1.238 142 K HN 0.508 nan 8.250 nan 0.000 0.428 143 L N 2.503 123.720 121.223 -0.010 0.000 2.410 143 L HA 0.330 4.670 4.340 -0.001 0.000 0.273 143 L C 0.212 177.182 176.870 0.166 0.000 1.144 143 L CA -0.056 54.782 54.840 -0.005 0.000 0.863 143 L CB 0.622 42.694 42.059 0.021 0.000 1.140 143 L HN 0.753 nan 8.230 nan 0.000 0.463 144 A N 2.588 125.458 122.820 0.084 0.000 2.435 144 A HA 0.583 4.903 4.320 -0.001 0.000 0.296 144 A C -0.541 177.130 177.584 0.146 0.000 1.147 144 A CA -0.422 51.694 52.037 0.132 0.000 0.775 144 A CB 1.374 20.337 19.000 -0.061 0.000 1.340 144 A HN 0.754 nan 8.150 nan 0.000 0.427 145 D N -1.373 119.100 120.400 0.121 0.000 4.044 145 D HA -0.156 4.484 4.640 -0.001 0.000 0.242 145 D C -0.977 175.294 176.300 -0.048 0.000 1.076 145 D CA 0.646 54.681 54.000 0.059 0.000 1.171 145 D CB -1.277 39.515 40.800 -0.013 0.000 0.866 145 D HN 0.415 nan 8.370 nan 0.000 0.413 146 F N 1.130 121.036 119.950 -0.074 0.000 2.730 146 F HA 0.393 4.920 4.527 -0.001 0.000 0.295 146 F C 2.148 177.873 175.800 -0.125 0.000 1.143 146 F CA 0.220 58.090 58.000 -0.217 0.000 1.367 146 F CB 0.524 39.472 39.000 -0.087 0.000 0.970 146 F HN 0.387 nan 8.300 nan 0.000 0.514 147 G N -0.224 108.590 108.800 0.023 0.000 2.422 147 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 147 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 147 G C 1.337 176.247 174.900 0.017 0.000 1.146 147 G CA 0.642 45.771 45.100 0.048 0.000 0.769 147 G HN 0.257 nan 8.290 nan 0.000 0.547 148 L N 0.970 122.163 121.223 -0.049 0.000 2.700 148 L HA 0.540 4.879 4.340 -0.001 0.000 0.234 148 L C 1.495 178.344 176.870 -0.036 0.000 1.156 148 L CA -0.546 54.278 54.840 -0.027 0.000 0.946 148 L CB 0.013 42.058 42.059 -0.023 0.000 1.216 148 L HN 0.228 nan 8.230 nan 0.000 0.493 149 A N 0.692 123.476 122.820 -0.059 0.000 2.313 149 A HA 0.689 5.008 4.320 -0.001 0.000 0.261 149 A C 0.306 177.921 177.584 0.052 0.000 1.090 149 A CA -0.207 51.831 52.037 0.003 0.000 0.807 149 A CB 0.339 19.394 19.000 0.091 0.000 1.055 149 A HN 0.443 nan 8.150 nan 0.000 0.492 150 R N -0.726 119.815 120.500 0.069 0.000 2.663 150 R HA 0.657 4.997 4.340 -0.001 0.000 0.267 150 R C -0.811 175.518 176.300 0.047 0.000 1.038 150 R CA -0.082 56.030 56.100 0.019 0.000 0.886 150 R CB 1.139 31.393 30.300 -0.077 0.000 1.249 150 R HN 1.101 nan 8.270 nan 0.000 0.463 151 A N 2.509 125.330 122.820 0.002 0.000 2.404 151 A HA 0.490 4.810 4.320 -0.001 0.000 0.273 151 A C -0.460 177.101 177.584 -0.039 0.000 1.144 151 A CA -0.463 51.557 52.037 -0.027 0.000 0.806 151 A CB -0.493 18.477 19.000 -0.049 0.000 1.080 151 A HN 0.584 nan 8.150 nan 0.000 0.509 152 F N 1.746 121.658 119.950 -0.063 0.000 2.458 152 F HA 0.791 5.318 4.527 -0.001 0.000 0.330 152 F C 0.521 176.365 175.800 0.074 0.000 1.082 152 F CA -0.796 57.190 58.000 -0.023 0.000 0.995 152 F CB 0.932 39.948 39.000 0.027 0.000 1.170 152 F HN 0.603 nan 8.300 nan 0.000 0.478 153 G N 1.023 110.011 108.800 0.313 0.000 2.511 153 G HA2 0.554 4.514 3.960 -0.001 0.000 0.316 153 G HA3 0.554 4.514 3.960 -0.001 0.000 0.316 153 G C -1.622 173.408 174.900 0.218 0.000 1.210 153 G CA -0.971 44.223 45.100 0.157 0.000 0.969 153 G HN 0.692 nan 8.290 nan 0.000 0.492 154 V N 2.626 122.601 119.914 0.101 0.000 2.378 154 V HA 0.370 4.489 4.120 -0.001 0.000 0.288 154 V C -1.282 174.835 176.094 0.039 0.000 1.016 154 V CA -0.923 61.432 62.300 0.092 0.000 0.840 154 V CB 1.021 32.879 31.823 0.058 0.000 0.994 154 V HN 0.823 nan 8.190 nan 0.000 0.431 155 P HA 0.468 nan 4.420 nan 0.000 0.279 155 P C -0.358 176.960 177.300 0.030 0.000 1.282 155 P CA -0.357 62.752 63.100 0.014 0.000 0.788 155 P CB 0.825 32.485 31.700 -0.066 0.000 1.139 156 V N -1.919 117.997 119.914 0.004 0.000 2.963 156 V HA 0.340 4.460 4.120 -0.001 0.000 0.306 156 V C 0.720 176.688 176.094 -0.210 0.000 1.077 156 V CA -0.444 61.850 62.300 -0.010 0.000 1.124 156 V CB -0.087 31.707 31.823 -0.049 0.000 0.987 156 V HN 0.477 nan 8.190 nan 0.000 0.487 157 R N 0.933 121.181 120.500 -0.420 0.000 2.843 157 R HA 0.513 4.853 4.340 -0.001 0.000 0.232 157 R C -0.124 175.761 176.300 -0.691 0.000 1.305 157 R CA -0.726 55.138 56.100 -0.395 0.000 1.096 157 R CB 1.255 31.426 30.300 -0.216 0.000 1.455 157 R HN 0.865 nan 8.270 nan 0.000 0.520 158 T N 1.802 116.160 114.554 -0.326 0.000 2.799 158 T HA 0.191 4.541 4.350 -0.001 0.000 0.296 158 T C -0.845 173.661 174.700 -0.323 0.000 0.947 158 T CA 0.451 62.354 62.100 -0.328 0.000 1.141 158 T CB -0.040 68.725 68.868 -0.171 0.000 0.891 158 T HN 0.181 nan 8.240 nan 0.000 0.533 162 E N 2.735 122.942 120.200 0.012 0.000 2.081 162 E HA 0.466 4.816 4.350 -0.001 0.000 0.270 162 E C -0.807 175.762 176.600 -0.051 0.000 1.180 162 E CA 0.114 56.479 56.400 -0.057 0.000 0.926 162 E CB 1.563 31.291 29.700 0.047 0.000 1.035 162 E HN 0.159 nan 8.360 nan 0.000 0.418 163 V N 3.132 122.969 119.914 -0.128 0.000 2.924 163 V HA 0.292 4.412 4.120 -0.001 0.000 0.300 163 V C -1.002 175.031 176.094 -0.102 0.000 1.227 163 V CA -0.971 61.274 62.300 -0.092 0.000 0.954 163 V CB 2.247 33.999 31.823 -0.119 0.000 1.055 163 V HN 0.474 nan 8.190 nan 0.000 0.429 164 V N 2.708 122.602 119.914 -0.034 0.000 3.501 164 V HA -0.161 3.958 4.120 -0.001 0.000 0.501 164 V C 0.290 176.408 176.094 0.039 0.000 0.682 164 V CA 0.597 62.909 62.300 0.021 0.000 2.051 164 V CB -0.841 31.009 31.823 0.045 0.000 2.483 164 V HN 1.080 nan 8.190 nan 0.000 0.508 165 T N 6.215 120.822 114.554 0.088 0.000 2.867 165 T HA 0.235 4.585 4.350 -0.001 0.000 0.297 165 T C 1.108 175.894 174.700 0.144 0.000 0.989 165 T CA 0.401 62.554 62.100 0.089 0.000 1.159 165 T CB 0.883 69.819 68.868 0.113 0.000 0.928 165 T HN 0.990 nan 8.240 nan 0.000 0.538 166 L N 3.918 125.157 121.223 0.026 0.000 2.064 166 L HA -0.205 4.135 4.340 -0.001 0.000 0.234 166 L C 1.798 178.788 176.870 0.199 0.000 1.103 166 L CA 2.203 57.078 54.840 0.059 0.000 0.824 166 L CB -0.796 41.259 42.059 -0.006 0.000 0.919 166 L HN 0.782 nan 8.230 nan 0.000 0.447 167 W N -1.294 119.963 121.300 -0.071 0.000 2.632 167 W HA -0.116 4.543 4.660 -0.001 0.000 0.248 167 W C 1.619 177.913 176.519 -0.376 0.000 1.259 167 W CA 0.654 57.828 57.345 -0.285 0.000 1.288 167 W CB -1.091 28.047 29.460 -0.537 0.000 1.136 167 W HN 0.384 nan 8.180 nan 0.000 0.640 168 Y N -1.358 119.173 120.300 0.384 0.000 2.588 168 Y HA 0.293 4.842 4.550 -0.001 0.000 0.247 168 Y C 1.132 177.249 175.900 0.361 0.000 1.157 168 Y CA -0.917 57.407 58.100 0.372 0.000 1.215 168 Y CB -0.285 38.324 38.460 0.248 0.000 1.245 168 Y HN -0.366 nan 8.280 nan 0.000 0.534 169 R N 2.143 122.828 120.500 0.308 0.000 2.316 169 R HA 0.519 4.858 4.340 -0.001 0.000 0.314 169 R C 0.187 176.374 176.300 -0.188 0.000 1.069 169 R CA -0.216 55.927 56.100 0.072 0.000 0.959 169 R CB 0.445 30.741 30.300 -0.008 0.000 0.987 169 R HN 0.253 nan 8.270 nan 0.000 0.446 170 A N 6.571 129.130 122.820 -0.435 0.000 2.498 170 A HA 0.139 4.459 4.320 -0.001 0.000 0.239 170 A C -1.479 175.700 177.584 -0.675 0.000 1.068 170 A CA -1.112 50.291 52.037 -1.057 0.000 0.766 170 A CB 0.172 18.822 19.000 -0.583 0.000 1.003 170 A HN 0.673 nan 8.150 nan 0.000 0.497 171 P HA -0.175 nan 4.420 nan 0.000 0.223 171 P C 0.990 178.330 177.300 0.068 0.000 1.151 171 P CA 1.338 64.310 63.100 -0.213 0.000 0.787 171 P CB 0.105 31.793 31.700 -0.020 0.000 0.788 172 E N 0.650 120.910 120.200 0.101 0.000 2.204 172 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 172 E C 1.959 178.637 176.600 0.130 0.000 0.989 172 E CA 0.887 57.459 56.400 0.287 0.000 0.824 172 E CB -1.060 28.849 29.700 0.348 0.000 0.756 172 E HN 0.314 nan 8.360 nan 0.000 0.477 173 I N 0.906 121.455 120.570 -0.034 0.000 2.406 173 I HA -0.166 4.004 4.170 -0.001 0.000 0.249 173 I C 2.491 178.606 176.117 -0.004 0.000 1.122 173 I CA 0.629 61.871 61.300 -0.096 0.000 1.431 173 I CB -0.150 37.658 38.000 -0.320 0.000 1.087 173 I HN -0.007 nan 8.210 nan 0.000 0.424 174 L N 0.194 121.404 121.223 -0.020 0.000 2.376 174 L HA -0.102 4.238 4.340 -0.001 0.000 0.219 174 L C 2.063 178.989 176.870 0.094 0.000 1.133 174 L CA 0.854 55.705 54.840 0.019 0.000 0.816 174 L CB -0.243 41.783 42.059 -0.055 0.000 0.933 174 L HN 0.288 nan 8.230 nan 0.000 0.449 175 L N -0.501 120.800 121.223 0.131 0.000 2.592 175 L HA 0.192 4.532 4.340 -0.001 0.000 0.227 175 L C 1.281 178.223 176.870 0.120 0.000 1.127 175 L CA 0.385 55.312 54.840 0.145 0.000 0.884 175 L CB -0.217 41.929 42.059 0.145 0.000 1.065 175 L HN 0.431 nan 8.230 nan 0.000 0.457 176 G N -0.075 108.827 108.800 0.169 0.000 2.182 176 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 176 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 176 G C 0.326 175.284 174.900 0.096 0.000 1.042 176 G CA -0.060 45.120 45.100 0.134 0.000 0.775 176 G HN 0.296 nan 8.290 nan 0.000 0.501 177 C N -0.367 119.017 119.300 0.139 0.000 2.641 177 C HA 0.199 4.658 4.460 -0.001 0.000 0.412 177 C C 2.354 177.355 174.990 0.018 0.000 1.312 177 C CA 1.098 60.174 59.018 0.097 0.000 1.838 177 C CB 0.724 28.577 27.740 0.190 0.000 2.682 177 C HN 0.708 nan 8.230 nan 0.000 0.627 178 K N 0.925 121.226 120.400 -0.166 0.000 2.103 178 K HA -0.024 4.296 4.320 -0.001 0.000 0.204 178 K C -0.502 175.724 176.600 -0.624 0.000 1.052 178 K CA 1.436 57.427 56.287 -0.493 0.000 0.945 178 K CB 0.084 32.095 32.500 -0.815 0.000 0.722 178 K HN 0.734 nan 8.250 nan 0.000 0.443 179 Y N -0.679 119.624 120.300 0.004 0.000 2.499 179 Y HA 0.343 4.892 4.550 -0.001 0.000 0.347 179 Y C -0.596 175.334 175.900 0.050 0.000 0.987 179 Y CA -1.508 56.536 58.100 -0.093 0.000 1.044 179 Y CB 1.389 39.786 38.460 -0.105 0.000 1.245 179 Y HN -0.009 nan 8.280 nan 0.000 0.461 180 Y N -1.457 118.932 120.300 0.147 0.000 2.655 180 Y HA 0.879 5.428 4.550 -0.001 0.000 0.336 180 Y C -0.690 175.245 175.900 0.057 0.000 1.154 180 Y CA -1.233 56.930 58.100 0.104 0.000 1.055 180 Y CB 1.729 40.245 38.460 0.093 0.000 1.295 180 Y HN 0.624 nan 8.280 nan 0.000 0.465 181 S N -1.044 114.790 115.700 0.222 0.000 3.070 181 S HA 0.283 4.753 4.470 -0.001 0.000 0.320 181 S C 0.855 175.394 174.600 -0.101 0.000 1.215 181 S CA -0.061 58.106 58.200 -0.055 0.000 0.956 181 S CB 0.473 63.559 63.200 -0.190 0.000 1.337 181 S HN 1.238 nan 8.310 nan 0.000 0.639 182 T N 0.917 115.243 114.554 -0.380 0.000 2.751 182 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 182 T C 1.745 176.363 174.700 -0.136 0.000 1.045 182 T CA 2.012 63.799 62.100 -0.523 0.000 1.142 182 T CB -1.096 67.216 68.868 -0.926 0.000 0.851 182 T HN 0.856 nan 8.240 nan 0.000 0.474 183 A N 1.543 124.340 122.820 -0.038 0.000 2.125 183 A HA 0.097 4.417 4.320 -0.001 0.000 0.219 183 A C 2.715 180.384 177.584 0.142 0.000 1.156 183 A CA 1.635 53.715 52.037 0.072 0.000 0.671 183 A CB -1.035 18.002 19.000 0.060 0.000 0.794 183 A HN 0.915 nan 8.150 nan 0.000 0.459 184 V N -2.252 117.731 119.914 0.115 0.000 2.427 184 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 184 V C 1.720 177.925 176.094 0.185 0.000 1.051 184 V CA 2.306 64.669 62.300 0.106 0.000 1.048 184 V CB -0.773 31.047 31.823 -0.006 0.000 0.666 184 V HN 0.356 nan 8.190 nan 0.000 0.456 185 D N 0.606 121.130 120.400 0.205 0.000 2.149 185 D HA -0.015 4.624 4.640 -0.001 0.000 0.201 185 D C 2.233 178.661 176.300 0.213 0.000 0.972 185 D CA 1.354 55.488 54.000 0.222 0.000 0.835 185 D CB -0.126 40.865 40.800 0.318 0.000 0.966 185 D HN 0.403 nan 8.370 nan 0.000 0.476 186 I N 0.323 121.035 120.570 0.238 0.000 2.226 186 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 186 I C 2.381 178.626 176.117 0.213 0.000 1.100 186 I CA 0.761 62.177 61.300 0.194 0.000 1.374 186 I CB -0.842 37.260 38.000 0.171 0.000 1.057 186 I HN 0.288 nan 8.210 nan 0.000 0.413 187 W N 2.199 123.553 121.300 0.089 0.000 2.342 187 W HA -0.213 4.447 4.660 -0.000 0.000 0.297 187 W C 2.504 179.114 176.519 0.152 0.000 1.213 187 W CA 1.750 59.158 57.345 0.105 0.000 1.251 187 W CB -0.234 29.274 29.460 0.081 0.000 1.136 187 W HN 0.101 nan 8.180 nan 0.000 0.526 188 S N 1.163 117.096 115.700 0.388 0.000 2.368 188 S HA -0.144 4.326 4.470 -0.001 0.000 0.224 188 S C 1.956 176.660 174.600 0.173 0.000 1.029 188 S CA 1.388 59.780 58.200 0.319 0.000 0.988 188 S CB -0.680 62.652 63.200 0.219 0.000 0.838 188 S HN 0.230 nan 8.310 nan 0.000 0.462 189 L N 1.115 122.402 121.223 0.107 0.000 2.201 189 L HA -0.046 4.294 4.340 -0.001 0.000 0.212 189 L C 2.688 179.628 176.870 0.118 0.000 1.105 189 L CA 0.994 55.881 54.840 0.078 0.000 0.775 189 L CB -1.219 40.867 42.059 0.044 0.000 0.913 189 L HN 0.418 nan 8.230 nan 0.000 0.440 190 G N -0.256 108.585 108.800 0.068 0.000 2.459 190 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 190 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 190 G C 1.597 176.507 174.900 0.018 0.000 1.183 190 G CA 1.042 46.154 45.100 0.020 0.000 0.776 190 G HN 0.422 nan 8.290 nan 0.000 0.552 191 C N 0.306 119.608 119.300 0.003 0.000 2.440 191 C HA 0.108 4.567 4.460 -0.001 0.000 0.278 191 C C 2.835 177.918 174.990 0.155 0.000 1.295 191 C CA 0.327 59.378 59.018 0.056 0.000 1.738 191 C CB -1.011 26.882 27.740 0.255 0.000 1.987 191 C HN 0.456 nan 8.230 nan 0.000 0.492 192 I N 0.082 120.781 120.570 0.214 0.000 2.353 192 I HA -0.154 4.016 4.170 -0.001 0.000 0.248 192 I C 2.416 178.658 176.117 0.208 0.000 1.119 192 I CA 1.290 62.704 61.300 0.190 0.000 1.417 192 I CB -0.519 37.539 38.000 0.097 0.000 1.078 192 I HN 0.214 nan 8.210 nan 0.000 0.421 193 F N 2.208 122.184 119.950 0.043 0.000 2.095 193 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 193 F C 2.424 178.226 175.800 0.004 0.000 1.104 193 F CA 1.373 59.399 58.000 0.044 0.000 1.232 193 F CB -0.699 38.316 39.000 0.025 0.000 0.987 193 F HN 0.027 nan 8.300 nan 0.000 0.475 194 A N -0.223 122.482 122.820 -0.192 0.000 1.898 194 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 194 A C 2.260 179.709 177.584 -0.225 0.000 1.181 194 A CA 1.581 53.411 52.037 -0.346 0.000 0.620 194 A CB -1.062 17.734 19.000 -0.340 0.000 0.819 194 A HN 0.528 nan 8.150 nan 0.000 0.442 195 E N -0.589 119.550 120.200 -0.102 0.000 2.160 195 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 195 E C 1.902 178.487 176.600 -0.024 0.000 0.991 195 E CA 1.296 57.667 56.400 -0.049 0.000 0.810 195 E CB -0.182 29.558 29.700 0.066 0.000 0.742 195 E HN 0.658 nan 8.360 nan 0.000 0.466 196 M N -0.313 119.296 119.600 0.015 0.000 2.557 196 M HA -0.086 4.393 4.480 -0.001 0.000 0.259 196 M C 1.721 178.015 176.300 -0.010 0.000 1.086 196 M CA 0.506 55.840 55.300 0.056 0.000 1.096 196 M CB 0.464 33.166 32.600 0.170 0.000 1.424 196 M HN 0.080 nan 8.290 nan 0.000 0.488 197 V N -0.831 119.024 119.914 -0.098 0.000 2.581 197 V HA -0.085 4.035 4.120 -0.001 0.000 0.240 197 V C 2.322 178.339 176.094 -0.128 0.000 1.054 197 V CA 1.901 64.121 62.300 -0.132 0.000 1.076 197 V CB -0.407 31.269 31.823 -0.245 0.000 0.748 197 V HN 0.499 nan 8.190 nan 0.000 0.474 198 T N -3.033 111.430 114.554 -0.152 0.000 3.100 198 T HA 0.117 4.467 4.350 -0.001 0.000 0.253 198 T C 1.359 175.990 174.700 -0.115 0.000 1.118 198 T CA 0.561 62.573 62.100 -0.147 0.000 1.058 198 T CB 0.132 68.885 68.868 -0.190 0.000 0.953 198 T HN 0.379 nan 8.240 nan 0.000 0.515 199 R N 0.241 120.687 120.500 -0.091 0.000 3.594 199 R HA -0.206 4.134 4.340 -0.001 0.000 0.317 199 R C 0.424 176.687 176.300 -0.062 0.000 0.681 199 R CA 1.994 58.053 56.100 -0.069 0.000 1.656 199 R CB -1.231 29.026 30.300 -0.071 0.000 1.720 199 R HN 0.730 nan 8.270 nan 0.000 0.480 200 R N 0.961 121.405 120.500 -0.094 0.000 2.596 200 R HA 0.740 5.079 4.340 -0.001 0.000 0.267 200 R C -0.312 175.898 176.300 -0.149 0.000 1.026 200 R CA -0.053 55.983 56.100 -0.107 0.000 1.087 200 R CB 1.031 31.251 30.300 -0.132 0.000 1.132 200 R HN 0.122 nan 8.270 nan 0.000 0.531 201 A N 2.118 124.831 122.820 -0.178 0.000 2.511 201 A HA 0.056 4.376 4.320 -0.001 0.000 0.242 201 A C 0.912 178.246 177.584 -0.416 0.000 1.069 201 A CA -0.601 51.282 52.037 -0.256 0.000 0.763 201 A CB 0.249 19.026 19.000 -0.372 0.000 1.001 201 A HN 0.812 nan 8.150 nan 0.000 0.498 202 L N 2.354 123.307 121.223 -0.450 0.000 1.994 202 L HA 0.072 4.412 4.340 -0.001 0.000 0.208 202 L C 0.152 176.499 176.870 -0.872 0.000 1.071 202 L CA 1.928 56.340 54.840 -0.713 0.000 0.745 202 L CB -0.391 41.152 42.059 -0.860 0.000 0.892 202 L HN 0.597 nan 8.230 nan 0.000 0.431 203 F N 0.841 120.585 119.950 -0.344 0.000 2.451 203 F HA 0.410 4.936 4.527 -0.000 0.000 0.367 203 F C -2.009 173.375 175.800 -0.693 0.000 1.100 203 F CA -2.643 55.149 58.000 -0.346 0.000 1.171 203 F CB 0.406 39.327 39.000 -0.133 0.000 1.405 203 F HN 0.013 nan 8.300 nan 0.000 0.482 204 P HA 0.144 nan 4.420 nan 0.000 0.220 204 P C 0.658 177.671 177.300 -0.478 0.000 1.778 204 P CA 0.095 62.385 63.100 -1.350 0.000 0.912 204 P CB 0.199 31.292 31.700 -1.011 0.000 1.861 205 G N 1.251 109.947 108.800 -0.172 0.000 2.491 205 G HA2 0.164 4.124 3.960 -0.001 0.000 0.242 205 G HA3 0.164 4.124 3.960 -0.001 0.000 0.242 205 G C 0.061 175.151 174.900 0.316 0.000 1.266 205 G CA -0.374 44.785 45.100 0.099 0.000 0.844 205 G HN 0.179 nan 8.290 nan 0.000 0.571 206 D N -1.279 119.239 120.400 0.197 0.000 2.501 206 D HA 0.234 4.873 4.640 -0.001 0.000 0.224 206 D C 0.758 177.118 176.300 0.099 0.000 1.202 206 D CA 0.069 54.179 54.000 0.183 0.000 0.829 206 D CB 0.548 41.439 40.800 0.153 0.000 1.023 206 D HN 0.478 nan 8.370 nan 0.000 0.499 207 S N -1.336 114.409 115.700 0.075 0.000 2.656 207 S HA 0.343 4.812 4.470 -0.001 0.000 0.273 207 S C 0.412 175.012 174.600 0.000 0.000 1.168 207 S CA -0.832 57.386 58.200 0.030 0.000 0.817 207 S CB 1.726 64.936 63.200 0.016 0.000 1.146 207 S HN -0.135 nan 8.310 nan 0.000 0.475 208 E N 0.080 120.264 120.200 -0.026 0.000 2.028 208 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 208 E C 1.677 178.181 176.600 -0.160 0.000 0.988 208 E CA 1.303 57.666 56.400 -0.061 0.000 0.799 208 E CB -0.313 29.366 29.700 -0.034 0.000 0.755 208 E HN 0.573 nan 8.360 nan 0.000 0.447 209 I N 1.669 122.127 120.570 -0.187 0.000 2.454 209 I HA -0.247 3.923 4.170 -0.001 0.000 0.254 209 I C 1.740 177.532 176.117 -0.542 0.000 1.156 209 I CA 1.514 62.584 61.300 -0.384 0.000 1.433 209 I CB -0.034 37.812 38.000 -0.257 0.000 1.082 209 I HN 0.024 nan 8.210 nan 0.000 0.432 210 D N -0.981 119.289 120.400 -0.215 0.000 2.137 210 D HA -0.223 4.417 4.640 -0.001 0.000 0.202 210 D C 2.151 178.394 176.300 -0.094 0.000 0.970 210 D CA 0.776 54.738 54.000 -0.063 0.000 0.837 210 D CB -0.027 40.797 40.800 0.041 0.000 0.981 210 D HN 0.271 nan 8.370 nan 0.000 0.475 211 Q N 0.267 120.004 119.800 -0.105 0.000 2.077 211 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 211 Q C 2.123 177.987 176.000 -0.227 0.000 0.989 211 Q CA 1.418 57.167 55.803 -0.089 0.000 0.853 211 Q CB -0.506 28.220 28.738 -0.019 0.000 0.907 211 Q HN 0.405 nan 8.270 nan 0.000 0.418 212 L N -0.774 120.212 121.223 -0.394 0.000 1.990 212 L HA -0.219 4.121 4.340 -0.001 0.000 0.213 212 L C 2.156 178.554 176.870 -0.786 0.000 1.072 212 L CA 1.364 55.792 54.840 -0.687 0.000 0.755 212 L CB -0.540 40.902 42.059 -1.030 0.000 0.889 212 L HN 0.272 nan 8.230 nan 0.000 0.432 213 F N 0.013 119.621 119.950 -0.571 0.000 2.216 213 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 213 F C 2.663 178.438 175.800 -0.042 0.000 1.085 213 F CA 1.109 58.955 58.000 -0.258 0.000 1.326 213 F CB -0.708 38.267 39.000 -0.041 0.000 1.027 213 F HN 0.009 nan 8.300 nan 0.000 0.497 214 R N -0.281 120.260 120.500 0.068 0.000 2.119 214 R HA 0.010 4.349 4.340 -0.001 0.000 0.222 214 R C 2.214 178.496 176.300 -0.030 0.000 1.088 214 R CA 0.923 57.056 56.100 0.055 0.000 0.984 214 R CB -0.308 30.041 30.300 0.082 0.000 0.884 214 R HN 0.271 nan 8.270 nan 0.000 0.447 215 I N 0.116 120.478 120.570 -0.347 0.000 2.202 215 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 215 I C 1.761 178.010 176.117 0.219 0.000 1.091 215 I CA 1.148 62.126 61.300 -0.538 0.000 1.368 215 I CB -0.285 37.504 38.000 -0.351 0.000 1.058 215 I HN -0.009 nan 8.210 nan 0.000 0.410 216 F N 1.440 121.465 119.950 0.124 0.000 2.065 216 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 216 F C 2.754 178.753 175.800 0.332 0.000 1.112 216 F CA 1.460 59.642 58.000 0.304 0.000 1.212 216 F CB -1.086 38.145 39.000 0.385 0.000 0.975 216 F HN -0.046 nan 8.300 nan 0.000 0.476 217 R N -0.578 120.179 120.500 0.429 0.000 2.094 217 R HA -0.168 4.172 4.340 -0.001 0.000 0.239 217 R C 2.138 178.516 176.300 0.131 0.000 1.137 217 R CA 2.256 58.425 56.100 0.115 0.000 0.943 217 R CB -0.900 29.262 30.300 -0.230 0.000 0.850 217 R HN 0.284 nan 8.270 nan 0.000 0.433 218 T N 1.278 115.939 114.554 0.178 0.000 2.612 218 T HA -0.088 4.262 4.350 -0.001 0.000 0.259 218 T C 1.918 176.718 174.700 0.167 0.000 1.065 218 T CA 1.075 63.267 62.100 0.154 0.000 1.167 218 T CB -0.264 68.764 68.868 0.266 0.000 0.863 218 T HN 0.105 nan 8.240 nan 0.000 0.407 219 L N 0.375 121.743 121.223 0.240 0.000 2.217 219 L HA 0.231 4.571 4.340 -0.001 0.000 0.211 219 L C 1.276 178.331 176.870 0.308 0.000 1.107 219 L CA 0.513 55.500 54.840 0.244 0.000 0.783 219 L CB -0.522 41.627 42.059 0.150 0.000 0.919 219 L HN 0.585 nan 8.230 nan 0.000 0.442 220 G N -1.067 107.932 108.800 0.331 0.000 2.640 220 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.686 220 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.686 220 G C -0.407 174.596 174.900 0.171 0.000 1.229 220 G CA -0.878 44.385 45.100 0.271 0.000 0.796 220 G HN -0.181 nan 8.290 nan 0.000 0.654 221 T N 4.648 119.210 114.554 0.013 0.000 2.761 221 T HA 0.445 4.794 4.350 -0.001 0.000 0.287 221 T C -1.551 172.950 174.700 -0.332 0.000 0.931 221 T CA 0.028 61.933 62.100 -0.324 0.000 1.164 221 T CB 0.816 69.561 68.868 -0.205 0.000 0.876 221 T HN 0.559 nan 8.240 nan 0.000 0.534 222 P HA 0.213 nan 4.420 nan 0.000 0.271 222 P C -0.648 176.508 177.300 -0.241 0.000 1.220 222 P CA -0.427 62.355 63.100 -0.530 0.000 0.768 222 P CB 0.710 31.837 31.700 -0.955 0.000 0.848 223 D N 1.112 121.436 120.400 -0.126 0.000 2.569 223 D HA 0.165 4.805 4.640 -0.001 0.000 0.266 223 D C 1.039 177.298 176.300 -0.068 0.000 1.164 223 D CA -0.628 53.322 54.000 -0.083 0.000 1.071 223 D CB 0.374 41.149 40.800 -0.041 0.000 1.183 223 D HN 0.132 nan 8.370 nan 0.000 0.613 224 E N -0.425 119.730 120.200 -0.075 0.000 2.153 224 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 224 E C 2.098 178.705 176.600 0.012 0.000 0.988 224 E CA 0.607 56.971 56.400 -0.060 0.000 0.811 224 E CB -0.305 29.352 29.700 -0.072 0.000 0.746 224 E HN 0.348 nan 8.360 nan 0.000 0.466 225 V N 1.523 121.449 119.914 0.021 0.000 2.220 225 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 225 V C 2.679 178.826 176.094 0.090 0.000 1.049 225 V CA 2.104 64.433 62.300 0.047 0.000 1.003 225 V CB -0.923 30.922 31.823 0.037 0.000 0.634 225 V HN 0.237 nan 8.190 nan 0.000 0.444 226 V N -4.484 115.490 119.914 0.099 0.000 3.141 226 V HA -0.028 4.091 4.120 -0.001 0.000 0.265 226 V C 0.724 176.979 176.094 0.267 0.000 1.126 226 V CA 0.737 63.126 62.300 0.149 0.000 1.141 226 V CB -0.362 31.543 31.823 0.136 0.000 0.743 226 V HN 0.640 nan 8.190 nan 0.000 0.492 227 W N 1.838 123.139 121.300 0.001 0.000 2.183 227 W HA 0.551 5.211 4.660 -0.000 0.000 0.289 227 W C -3.321 173.187 176.519 -0.019 0.000 1.029 227 W CA -3.248 54.107 57.345 0.017 0.000 1.264 227 W CB 0.712 30.172 29.460 -0.000 0.000 1.232 227 W HN 0.052 nan 8.180 nan 0.000 0.311 228 P HA 0.205 nan 4.420 nan 0.000 0.256 228 P C 0.821 178.088 177.300 -0.054 0.000 1.173 228 P CA 2.354 65.502 63.100 0.080 0.000 0.768 228 P CB 0.246 32.019 31.700 0.122 0.000 0.758 229 G N 2.121 110.815 108.800 -0.178 0.000 2.164 229 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.212 229 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.212 229 G C 0.653 175.264 174.900 -0.482 0.000 1.031 229 G CA -0.106 44.839 45.100 -0.257 0.000 0.730 229 G HN 0.501 nan 8.290 nan 0.000 0.501 230 V N 0.685 120.230 119.914 -0.615 0.000 2.725 230 V HA 0.055 4.175 4.120 -0.001 0.000 0.247 230 V C 2.713 178.235 176.094 -0.953 0.000 1.058 230 V CA 3.100 64.895 62.300 -0.842 0.000 1.080 230 V CB -0.066 31.276 31.823 -0.801 0.000 0.713 230 V HN 1.017 nan 8.190 nan 0.000 0.465 231 T N -3.040 110.971 114.554 -0.905 0.000 3.215 231 T HA 0.024 4.374 4.350 -0.001 0.000 0.254 231 T C 1.400 175.775 174.700 -0.542 0.000 1.149 231 T CA 1.090 62.527 62.100 -1.106 0.000 1.042 231 T CB -0.005 68.525 68.868 -0.562 0.000 0.966 231 T HN 0.432 nan 8.240 nan 0.000 0.534 232 S N 0.135 115.583 115.700 -0.420 0.000 2.505 232 S HA 0.410 4.880 4.470 -0.001 0.000 0.216 232 S C 0.628 175.128 174.600 -0.165 0.000 1.018 232 S CA -0.392 57.671 58.200 -0.228 0.000 0.911 232 S CB -0.043 63.041 63.200 -0.193 0.000 0.818 232 S HN 0.455 nan 8.310 nan 0.000 0.497 233 M N 2.052 121.534 119.600 -0.198 0.000 2.243 233 M HA 0.177 4.657 4.480 -0.001 0.000 0.341 233 M C -1.772 174.522 176.300 -0.010 0.000 1.130 233 M CA -1.964 53.273 55.300 -0.105 0.000 1.162 233 M CB 0.444 32.958 32.600 -0.143 0.000 1.497 233 M HN -0.114 nan 8.290 nan 0.000 0.456 234 P HA -0.171 nan 4.420 nan 0.000 0.216 234 P C 0.239 177.544 177.300 0.007 0.000 1.153 234 P CA 1.430 64.522 63.100 -0.015 0.000 0.858 234 P CB 0.171 31.849 31.700 -0.036 0.000 0.789 235 D N -3.309 117.117 120.400 0.043 0.000 2.369 235 D HA 0.009 4.649 4.640 -0.001 0.000 0.211 235 D C 0.332 176.691 176.300 0.099 0.000 1.077 235 D CA -0.196 53.833 54.000 0.049 0.000 0.842 235 D CB -0.135 40.697 40.800 0.053 0.000 0.947 235 D HN 0.204 nan 8.370 nan 0.000 0.509 236 Y N 2.510 122.819 120.300 0.016 0.000 2.610 236 Y HA -0.006 4.543 4.550 -0.001 0.000 0.332 236 Y C 0.121 175.863 175.900 -0.262 0.000 1.201 236 Y CA 0.237 58.352 58.100 0.025 0.000 1.465 236 Y CB 0.435 38.903 38.460 0.013 0.000 1.283 236 Y HN -0.369 nan 8.280 nan 0.000 0.563 237 K N 8.406 127.993 120.400 -1.355 0.000 2.323 237 K HA 0.225 4.545 4.320 -0.001 0.000 0.259 237 K C -1.998 173.855 176.600 -1.245 0.000 0.947 237 K CA -1.887 53.714 56.287 -1.143 0.000 0.819 237 K CB 1.767 33.614 32.500 -1.088 0.000 1.109 237 K HN 0.439 nan 8.250 nan 0.000 0.429 238 P HA -0.195 nan 4.420 nan 0.000 0.218 238 P C 0.583 177.747 177.300 -0.226 0.000 1.146 238 P CA 1.271 64.272 63.100 -0.165 0.000 0.813 238 P CB 0.128 31.790 31.700 -0.064 0.000 0.778 239 S N -1.683 113.820 115.700 -0.330 0.000 2.677 239 S HA 0.177 4.646 4.470 -0.001 0.000 0.246 239 S C 0.140 174.680 174.600 -0.100 0.000 1.005 239 S CA -0.774 57.315 58.200 -0.184 0.000 1.062 239 S CB -1.203 61.913 63.200 -0.141 0.000 0.778 239 S HN -0.217 nan 8.310 nan 0.000 0.461 240 F N 3.351 123.224 119.950 -0.128 0.000 2.467 240 F HA 0.432 4.959 4.527 -0.000 0.000 0.362 240 F C -2.113 173.599 175.800 -0.146 0.000 1.090 240 F CA -2.893 55.090 58.000 -0.027 0.000 1.202 240 F CB -0.184 38.861 39.000 0.074 0.000 1.113 240 F HN 0.119 nan 8.300 nan 0.000 0.541 241 P HA 0.031 nan 4.420 nan 0.000 0.267 241 P C -0.632 176.286 177.300 -0.637 0.000 1.209 241 P CA -0.084 62.646 63.100 -0.617 0.000 0.763 241 P CB 0.322 31.223 31.700 -1.332 0.000 0.816 242 K N 3.655 123.786 120.400 -0.447 0.000 2.250 242 K HA 0.142 4.461 4.320 -0.001 0.000 0.285 242 K C -0.598 175.855 176.600 -0.246 0.000 1.097 242 K CA -0.128 56.004 56.287 -0.259 0.000 0.913 242 K CB 0.422 32.852 32.500 -0.116 0.000 1.179 242 K HN 0.485 nan 8.250 nan 0.000 0.462 243 W N 1.468 122.794 121.300 0.043 0.000 2.391 243 W HA 0.331 4.991 4.660 -0.000 0.000 0.311 243 W C 0.346 176.891 176.519 0.043 0.000 1.087 243 W CA -1.459 55.912 57.345 0.044 0.000 1.209 243 W CB 0.953 30.452 29.460 0.065 0.000 1.273 243 W HN 0.476 nan 8.180 nan 0.000 0.482 244 A N 4.358 127.333 122.820 0.257 0.000 2.462 244 A HA 0.237 4.557 4.320 -0.001 0.000 0.243 244 A C 0.756 178.435 177.584 0.159 0.000 1.076 244 A CA -0.337 51.795 52.037 0.159 0.000 0.773 244 A CB 0.183 19.255 19.000 0.120 0.000 1.010 244 A HN 0.606 nan 8.150 nan 0.000 0.493 245 R N 1.595 122.178 120.500 0.138 0.000 2.543 245 R HA 0.031 4.371 4.340 -0.001 0.000 0.348 245 R C -0.097 176.277 176.300 0.124 0.000 0.981 245 R CA 0.314 56.503 56.100 0.148 0.000 1.019 245 R CB -0.145 30.237 30.300 0.136 0.000 0.944 245 R HN 0.840 nan 8.270 nan 0.000 0.425 246 Q N 0.886 120.758 119.800 0.120 0.000 2.204 246 Q HA 0.237 4.576 4.340 -0.001 0.000 0.254 246 Q C -0.406 175.644 176.000 0.083 0.000 0.981 246 Q CA -0.943 54.910 55.803 0.082 0.000 0.897 246 Q CB 0.846 29.615 28.738 0.051 0.000 1.273 246 Q HN 0.227 nan 8.270 nan 0.000 0.464 247 D N 0.234 120.669 120.400 0.059 0.000 2.571 247 D HA -0.096 4.544 4.640 -0.001 0.000 0.231 247 D C -0.596 175.743 176.300 0.066 0.000 1.133 247 D CA 0.476 54.520 54.000 0.073 0.000 0.862 247 D CB 0.366 41.189 40.800 0.038 0.000 1.179 247 D HN 0.652 nan 8.370 nan 0.000 0.474 248 F N 1.222 121.159 119.950 -0.023 0.000 2.743 248 F HA -0.065 4.461 4.527 -0.001 0.000 0.297 248 F C 2.344 178.111 175.800 -0.055 0.000 1.131 248 F CA 0.318 58.292 58.000 -0.042 0.000 1.426 248 F CB 0.336 39.312 39.000 -0.040 0.000 1.116 248 F HN 0.316 nan 8.300 nan 0.000 0.583 249 S N -1.602 114.152 115.700 0.089 0.000 2.593 249 S HA 0.068 4.537 4.470 -0.001 0.000 0.217 249 S C 1.699 176.275 174.600 -0.040 0.000 0.966 249 S CA -0.109 58.105 58.200 0.024 0.000 0.914 249 S CB -0.089 63.133 63.200 0.036 0.000 0.776 249 S HN 0.168 nan 8.310 nan 0.000 0.523 250 K N 1.208 121.564 120.400 -0.073 0.000 2.214 250 K HA 0.222 4.541 4.320 -0.001 0.000 0.201 250 K C 1.978 178.479 176.600 -0.165 0.000 1.049 250 K CA 0.871 57.098 56.287 -0.100 0.000 0.978 250 K CB -0.484 31.968 32.500 -0.081 0.000 0.842 250 K HN 0.316 nan 8.250 nan 0.000 0.474 251 V N 1.985 121.744 119.914 -0.257 0.000 2.332 251 V HA -0.143 3.977 4.120 -0.001 0.000 0.248 251 V C 1.463 177.370 176.094 -0.311 0.000 1.055 251 V CA 1.345 63.438 62.300 -0.345 0.000 1.038 251 V CB -0.566 30.904 31.823 -0.589 0.000 0.651 251 V HN 0.107 nan 8.190 nan 0.000 0.450 252 V N -3.315 116.432 119.914 -0.279 0.000 2.313 252 V HA 0.418 4.538 4.120 -0.001 0.000 0.262 252 V C -1.912 174.089 176.094 -0.155 0.000 1.011 252 V CA -1.547 60.610 62.300 -0.239 0.000 0.858 252 V CB 0.620 32.268 31.823 -0.292 0.000 1.104 252 V HN 0.189 nan 8.190 nan 0.000 0.456 253 P HA -0.007 nan 4.420 nan 0.000 0.216 253 P C -1.202 176.059 177.300 -0.066 0.000 1.150 253 P CA 1.672 64.720 63.100 -0.086 0.000 0.837 253 P CB -0.850 30.801 31.700 -0.083 0.000 0.786 254 P HA 0.005 nan 4.420 nan 0.000 0.233 254 P C 0.145 177.430 177.300 -0.025 0.000 1.167 254 P CA 0.454 63.526 63.100 -0.048 0.000 0.770 254 P CB -0.097 31.570 31.700 -0.055 0.000 0.837 255 L N 1.630 122.825 121.223 -0.047 0.000 2.371 255 L HA 0.154 4.493 4.340 -0.001 0.000 0.272 255 L C 0.891 177.777 176.870 0.027 0.000 1.124 255 L CA -0.227 54.607 54.840 -0.010 0.000 0.816 255 L CB 0.085 42.091 42.059 -0.089 0.000 1.129 255 L HN 0.031 nan 8.230 nan 0.000 0.448 256 D N 2.559 123.012 120.400 0.089 0.000 2.447 256 D HA -0.010 4.630 4.640 -0.001 0.000 0.265 256 D C 0.706 177.052 176.300 0.078 0.000 1.250 256 D CA -0.318 53.736 54.000 0.090 0.000 1.046 256 D CB 0.418 41.295 40.800 0.128 0.000 1.095 256 D HN 0.687 nan 8.370 nan 0.000 0.555 257 E N -0.063 120.183 120.200 0.076 0.000 2.033 257 E HA -0.269 4.081 4.350 -0.001 0.000 0.199 257 E C 1.155 177.803 176.600 0.080 0.000 1.011 257 E CA 1.637 58.077 56.400 0.067 0.000 0.815 257 E CB -0.132 29.603 29.700 0.058 0.000 0.755 257 E HN 0.383 nan 8.360 nan 0.000 0.451 258 D N -0.207 120.277 120.400 0.139 0.000 2.182 258 D HA -0.114 4.526 4.640 -0.001 0.000 0.201 258 D C 1.810 178.085 176.300 -0.041 0.000 0.986 258 D CA 1.246 55.376 54.000 0.216 0.000 0.847 258 D CB -0.584 40.446 40.800 0.384 0.000 0.942 258 D HN 0.421 nan 8.370 nan 0.000 0.467 259 G N 1.021 109.702 108.800 -0.198 0.000 2.433 259 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.216 259 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.216 259 G C 1.695 176.440 174.900 -0.259 0.000 1.186 259 G CA 0.492 45.224 45.100 -0.612 0.000 0.779 259 G HN 0.253 nan 8.290 nan 0.000 0.543 260 R N 0.417 120.881 120.500 -0.059 0.000 2.120 260 R HA -0.020 4.320 4.340 -0.001 0.000 0.234 260 R C 2.856 179.135 176.300 -0.034 0.000 1.123 260 R CA 1.223 57.379 56.100 0.092 0.000 0.975 260 R CB -0.484 29.915 30.300 0.166 0.000 0.866 260 R HN 0.404 nan 8.270 nan 0.000 0.446 261 S N 1.087 116.758 115.700 -0.048 0.000 2.359 261 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 261 S C 1.861 176.419 174.600 -0.071 0.000 1.035 261 S CA 1.303 59.501 58.200 -0.003 0.000 1.018 261 S CB -0.137 63.176 63.200 0.187 0.000 0.876 261 S HN 0.272 nan 8.310 nan 0.000 0.448 262 L N 1.049 122.066 121.223 -0.343 0.000 2.072 262 L HA 0.208 4.548 4.340 -0.001 0.000 0.205 262 L C 2.147 178.899 176.870 -0.197 0.000 1.079 262 L CA 1.509 56.021 54.840 -0.548 0.000 0.752 262 L CB -0.949 40.489 42.059 -1.034 0.000 0.906 262 L HN 0.435 nan 8.230 nan 0.000 0.436 263 L N -0.500 120.708 121.223 -0.026 0.000 2.079 263 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 263 L C 2.731 179.629 176.870 0.047 0.000 1.081 263 L CA 2.146 57.091 54.840 0.175 0.000 0.752 263 L CB -0.920 41.343 42.059 0.339 0.000 0.896 263 L HN 0.615 nan 8.230 nan 0.000 0.433 264 S N -1.488 114.008 115.700 -0.340 0.000 2.355 264 S HA -0.243 4.227 4.470 -0.001 0.000 0.222 264 S C 1.841 176.362 174.600 -0.132 0.000 1.031 264 S CA 1.097 58.902 58.200 -0.659 0.000 0.993 264 S CB -0.763 61.794 63.200 -1.072 0.000 0.859 264 S HN 0.659 nan 8.310 nan 0.000 0.453 265 Q N 0.302 120.088 119.800 -0.024 0.000 2.291 265 Q HA 0.102 4.442 4.340 -0.001 0.000 0.206 265 Q C 2.079 178.117 176.000 0.063 0.000 0.976 265 Q CA 1.180 57.037 55.803 0.089 0.000 0.875 265 Q CB -0.385 28.357 28.738 0.007 0.000 0.927 265 Q HN 0.644 nan 8.270 nan 0.000 0.450 266 M N -0.436 119.175 119.600 0.019 0.000 2.506 266 M HA -0.005 4.475 4.480 -0.001 0.000 0.260 266 M C 1.162 177.455 176.300 -0.011 0.000 1.104 266 M CA 0.855 56.166 55.300 0.018 0.000 1.112 266 M CB 0.463 33.064 32.600 0.001 0.000 1.401 266 M HN 0.142 nan 8.290 nan 0.000 0.473 267 L N -1.763 119.431 121.223 -0.048 0.000 2.808 267 L HA 0.179 4.519 4.340 -0.001 0.000 0.246 267 L C -0.036 176.836 176.870 0.003 0.000 1.153 267 L CA -0.410 54.318 54.840 -0.187 0.000 0.956 267 L CB -0.189 41.685 42.059 -0.308 0.000 1.270 267 L HN 0.092 nan 8.230 nan 0.000 0.528 268 H N -0.568 118.476 119.070 -0.044 0.000 3.214 268 H HA -0.131 4.424 4.556 -0.001 0.000 0.291 268 H C 0.694 175.985 175.328 -0.061 0.000 0.926 268 H CA 0.911 56.934 56.048 -0.042 0.000 1.409 268 H CB 0.250 29.992 29.762 -0.033 0.000 1.406 268 H HN 0.044 nan 8.280 nan 0.000 0.561 269 Y N 1.084 121.344 120.300 -0.066 0.000 2.151 269 Y HA -0.221 4.328 4.550 -0.000 0.000 0.284 269 Y C 1.324 176.561 175.900 -1.105 0.000 1.166 269 Y CA 1.723 59.589 58.100 -0.390 0.000 1.163 269 Y CB -0.090 38.285 38.460 -0.141 0.000 0.974 269 Y HN 0.634 nan 8.280 nan 0.000 0.511 270 D N 0.572 120.654 120.400 -0.530 0.000 2.339 270 D HA 0.055 4.694 4.640 -0.001 0.000 0.256 270 D C -1.649 174.515 176.300 -0.227 0.000 1.214 270 D CA -2.244 51.429 54.000 -0.546 0.000 0.877 270 D CB 1.046 41.802 40.800 -0.073 0.000 1.111 270 D HN 0.050 nan 8.370 nan 0.000 0.478 271 P HA -0.107 nan 4.420 nan 0.000 0.223 271 P C 0.804 178.105 177.300 0.002 0.000 1.151 271 P CA 0.821 63.894 63.100 -0.046 0.000 0.787 271 P CB 0.402 32.108 31.700 0.010 0.000 0.788 272 N N -0.465 118.248 118.700 0.021 0.000 2.244 272 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 272 N C 1.710 177.219 175.510 -0.001 0.000 1.016 272 N CA 0.876 53.942 53.050 0.027 0.000 0.866 272 N CB 0.023 38.544 38.487 0.056 0.000 0.980 272 N HN -0.037 nan 8.380 nan 0.000 0.430 273 K N 0.606 120.999 120.400 -0.013 0.000 2.211 273 K HA 0.055 4.375 4.320 -0.001 0.000 0.201 273 K C 0.416 176.907 176.600 -0.180 0.000 1.052 273 K CA 0.093 56.330 56.287 -0.084 0.000 0.973 273 K CB -0.059 32.442 32.500 0.001 0.000 0.766 273 K HN 0.138 nan 8.250 nan 0.000 0.466 274 R N 1.748 122.211 120.500 -0.060 0.000 2.523 274 R HA -0.023 4.316 4.340 -0.001 0.000 0.281 274 R C 0.386 176.665 176.300 -0.034 0.000 0.969 274 R CA 0.017 56.109 56.100 -0.013 0.000 1.093 274 R CB -0.030 30.313 30.300 0.072 0.000 0.917 274 R HN 0.086 nan 8.270 nan 0.000 0.408 275 I N 2.651 123.200 120.570 -0.034 0.000 3.045 275 I HA -0.117 4.053 4.170 -0.001 0.000 0.288 275 I C 0.395 176.536 176.117 0.039 0.000 1.238 275 I CA 0.791 62.089 61.300 -0.005 0.000 1.396 275 I CB 0.702 38.711 38.000 0.016 0.000 1.355 275 I HN 0.784 nan 8.210 nan 0.000 0.601 276 S N 5.073 120.803 115.700 0.051 0.000 2.651 276 S HA 0.550 5.020 4.470 -0.001 0.000 0.291 276 S C 0.821 175.481 174.600 0.099 0.000 1.141 276 S CA -0.196 58.050 58.200 0.078 0.000 1.027 276 S CB 1.744 64.984 63.200 0.066 0.000 1.043 276 S HN 0.797 nan 8.310 nan 0.000 0.530 277 A N 2.115 125.014 122.820 0.133 0.000 1.940 277 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 277 A C 2.179 179.802 177.584 0.066 0.000 1.176 277 A CA 1.484 53.579 52.037 0.097 0.000 0.631 277 A CB -0.810 18.253 19.000 0.104 0.000 0.814 277 A HN 0.906 nan 8.150 nan 0.000 0.446 278 K N -0.645 119.802 120.400 0.079 0.000 2.026 278 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 278 K C 2.266 178.916 176.600 0.084 0.000 1.048 278 K CA 1.221 57.548 56.287 0.067 0.000 0.929 278 K CB -0.258 32.280 32.500 0.065 0.000 0.713 278 K HN 0.456 nan 8.250 nan 0.000 0.439 279 A N 0.922 123.796 122.820 0.091 0.000 1.970 279 A HA 0.014 4.334 4.320 -0.001 0.000 0.216 279 A C 2.246 179.931 177.584 0.169 0.000 1.170 279 A CA 1.414 53.516 52.037 0.109 0.000 0.645 279 A CB -0.394 18.655 19.000 0.082 0.000 0.816 279 A HN 0.336 nan 8.150 nan 0.000 0.447 280 A N 0.128 123.049 122.820 0.168 0.000 1.908 280 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 280 A C 1.861 179.661 177.584 0.359 0.000 1.181 280 A CA 1.379 53.566 52.037 0.251 0.000 0.627 280 A CB -0.656 18.446 19.000 0.170 0.000 0.818 280 A HN 0.463 nan 8.150 nan 0.000 0.445 281 L N -1.012 120.318 121.223 0.180 0.000 2.700 281 L HA -0.044 4.295 4.340 -0.001 0.000 0.240 281 L C 2.090 179.121 176.870 0.267 0.000 1.162 281 L CA 0.443 55.371 54.840 0.146 0.000 0.874 281 L CB -0.265 41.801 42.059 0.012 0.000 1.001 281 L HN 0.495 nan 8.230 nan 0.000 0.447 282 A N -2.894 120.103 122.820 0.294 0.000 2.312 282 A HA 0.047 4.367 4.320 -0.001 0.000 0.215 282 A C 0.890 178.636 177.584 0.270 0.000 1.256 282 A CA -0.288 51.893 52.037 0.240 0.000 0.966 282 A CB -0.040 19.050 19.000 0.150 0.000 1.053 282 A HN 0.284 nan 8.150 nan 0.000 0.510 283 H N 2.068 121.296 119.070 0.263 0.000 3.094 283 H HA 0.021 4.577 4.556 -0.001 0.000 0.320 283 H C -1.495 173.936 175.328 0.171 0.000 1.000 283 H CA -0.338 55.825 56.048 0.192 0.000 1.413 283 H CB 1.118 30.986 29.762 0.177 0.000 1.405 283 H HN 0.115 nan 8.280 nan 0.000 0.586 284 P HA -0.182 nan 4.420 nan 0.000 0.229 284 P C 1.444 178.832 177.300 0.148 0.000 1.150 284 P CA 0.663 63.787 63.100 0.040 0.000 0.765 284 P CB -0.210 31.450 31.700 -0.066 0.000 0.783 285 F N 0.713 120.717 119.950 0.090 0.000 2.134 285 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 285 F C 1.529 177.116 175.800 -0.355 0.000 1.097 285 F CA 1.245 59.123 58.000 -0.204 0.000 1.264 285 F CB -0.768 37.932 39.000 -0.500 0.000 1.001 285 F HN -0.234 nan 8.300 nan 0.000 0.479 286 F N 0.690 120.670 119.950 0.050 0.000 2.664 286 F HA 0.096 4.623 4.527 -0.001 0.000 0.301 286 F C 2.123 177.800 175.800 -0.206 0.000 1.126 286 F CA 0.180 58.077 58.000 -0.172 0.000 1.373 286 F CB -1.383 37.548 39.000 -0.115 0.000 1.042 286 F HN 0.159 nan 8.300 nan 0.000 0.535 287 Q N 0.871 120.662 119.800 -0.014 0.000 2.364 287 Q HA -0.157 4.182 4.340 -0.001 0.000 0.209 287 Q C 0.124 176.082 176.000 -0.071 0.000 0.977 287 Q CA 1.782 57.570 55.803 -0.024 0.000 0.885 287 Q CB -0.306 28.426 28.738 -0.010 0.000 0.941 287 Q HN 0.438 nan 8.270 nan 0.000 0.464 288 D N -0.432 119.899 120.400 -0.116 0.000 2.692 288 D HA 0.090 4.729 4.640 -0.001 0.000 0.290 288 D C -0.225 175.988 176.300 -0.146 0.000 1.455 288 D CA -0.523 53.407 54.000 -0.116 0.000 0.796 288 D CB -0.181 40.561 40.800 -0.097 0.000 1.131 288 D HN 0.093 nan 8.370 nan 0.000 0.467 289 V N 1.794 121.589 119.914 -0.199 0.000 2.763 289 V HA 0.370 4.490 4.120 -0.001 0.000 0.306 289 V C 0.307 176.303 176.094 -0.163 0.000 1.059 289 V CA 0.902 63.072 62.300 -0.217 0.000 1.138 289 V CB 0.851 32.449 31.823 -0.374 0.000 0.940 289 V HN 0.579 nan 8.190 nan 0.000 0.489 290 T N 3.483 117.975 114.554 -0.104 0.000 2.907 290 T HA 0.487 4.836 4.350 -0.001 0.000 0.290 290 T C -0.640 174.044 174.700 -0.028 0.000 1.066 290 T CA -0.926 61.137 62.100 -0.061 0.000 1.012 290 T CB 1.643 70.479 68.868 -0.054 0.000 1.184 290 T HN 0.687 nan 8.240 nan 0.000 0.522 291 K N 2.176 122.570 120.400 -0.010 0.000 2.414 291 K HA 0.472 4.792 4.320 -0.001 0.000 0.251 291 K C -2.466 174.126 176.600 -0.013 0.000 1.037 291 K CA -1.661 54.630 56.287 0.006 0.000 0.980 291 K CB 0.385 32.903 32.500 0.030 0.000 1.280 291 K HN 0.474 nan 8.250 nan 0.000 0.451 292 P HA 0.245 nan 4.420 nan 0.000 0.284 292 P C -1.024 176.257 177.300 -0.030 0.000 1.292 292 P CA -0.746 62.333 63.100 -0.034 0.000 0.800 292 P CB 0.922 32.594 31.700 -0.047 0.000 1.188 293 V N 1.846 121.748 119.914 -0.020 0.000 2.370 293 V HA 0.357 4.477 4.120 -0.001 0.000 0.283 293 V C -1.851 174.244 176.094 0.002 0.000 1.023 293 V CA -1.228 61.060 62.300 -0.019 0.000 0.857 293 V CB 0.725 32.534 31.823 -0.024 0.000 0.985 293 V HN 0.655 nan 8.190 nan 0.000 0.443 294 P HA 0.277 nan 4.420 nan 0.000 0.279 294 P C -0.750 176.627 177.300 0.127 0.000 1.252 294 P CA -0.474 62.675 63.100 0.083 0.000 0.811 294 P CB 0.744 32.410 31.700 -0.056 0.000 1.035 295 H N 1.622 120.807 119.070 0.191 0.000 2.580 295 H HA 0.421 4.976 4.556 -0.001 0.000 0.322 295 H C -0.441 175.031 175.328 0.240 0.000 1.082 295 H CA 0.111 56.258 56.048 0.165 0.000 1.383 295 H CB 0.313 30.160 29.762 0.142 0.000 1.450 295 H HN 0.283 nan 8.280 nan 0.000 0.505 296 L N 0.000 121.334 121.223 0.186 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 296 L CA 0.000 54.986 54.840 0.244 0.000 0.813 296 L CB 0.000 42.075 42.059 0.027 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502