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 1eog_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQIAFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.062 177.300 -0.397 0.000 1.155 2 P CA 0.000 62.890 63.100 -0.349 0.000 0.800 2 P CB 0.000 31.485 31.700 -0.358 0.000 0.726 3 Y N 0.531 120.814 120.300 -0.029 0.000 2.429 3 Y HA 0.712 5.268 4.550 0.009 0.000 0.342 3 Y C 0.036 175.855 175.900 -0.135 0.000 1.004 3 Y CA -0.323 57.682 58.100 -0.159 0.000 1.075 3 Y CB 2.248 40.705 38.460 -0.004 0.000 1.214 3 Y HN -0.077 nan 8.280 nan 0.000 0.455 4 T N 2.437 116.869 114.554 -0.202 0.000 2.881 4 T HA 0.554 4.909 4.350 0.008 0.000 0.290 4 T C -1.246 173.363 174.700 -0.152 0.000 1.000 4 T CA -0.667 61.380 62.100 -0.089 0.000 0.978 4 T CB 1.326 70.132 68.868 -0.104 0.000 0.997 4 T HN 0.302 nan 8.240 nan 0.000 0.443 5 V N 3.743 123.720 119.914 0.105 0.000 2.378 5 V HA 0.433 4.558 4.120 0.008 0.000 0.288 5 V C -0.224 175.950 176.094 0.133 0.000 1.016 5 V CA -0.768 61.620 62.300 0.147 0.000 0.840 5 V CB 1.613 33.554 31.823 0.197 0.000 0.994 5 V HN 0.735 nan 8.190 nan 0.000 0.431 6 V N 6.205 126.172 119.914 0.088 0.000 2.350 6 V HA 0.590 4.715 4.120 0.008 0.000 0.276 6 V C -0.663 175.496 176.094 0.108 0.000 1.028 6 V CA -0.387 61.956 62.300 0.071 0.000 0.860 6 V CB 0.909 32.752 31.823 0.033 0.000 0.990 6 V HN 0.777 nan 8.190 nan 0.000 0.453 7 Y N 4.263 124.477 120.300 -0.144 0.000 2.713 7 Y HA 0.600 5.154 4.550 0.007 0.000 0.335 7 Y C -0.775 174.961 175.900 -0.273 0.000 1.222 7 Y CA -1.891 56.045 58.100 -0.273 0.000 1.061 7 Y CB 1.412 39.822 38.460 -0.084 0.000 1.314 7 Y HN 0.479 nan 8.280 nan 0.000 0.453 8 F N 3.945 123.469 119.950 -0.710 0.000 2.440 8 F HA 0.337 4.869 4.527 0.009 0.000 0.323 8 F C -1.621 174.022 175.800 -0.261 0.000 1.192 8 F CA -1.846 55.855 58.000 -0.500 0.000 1.252 8 F CB 0.037 38.643 39.000 -0.657 0.000 1.214 8 F HN 0.186 nan 8.300 nan 0.000 0.578 9 P HA 0.119 nan 4.420 nan 0.000 0.226 9 P C -0.858 176.477 177.300 0.060 0.000 1.783 9 P CA 0.347 63.491 63.100 0.073 0.000 0.980 9 P CB -0.132 31.600 31.700 0.055 0.000 1.967 10 V N -0.678 119.295 119.914 0.098 0.000 3.206 10 V HA 0.468 4.593 4.120 0.008 0.000 0.305 10 V C 1.140 177.379 176.094 0.242 0.000 1.257 10 V CA -1.128 61.238 62.300 0.110 0.000 1.057 10 V CB 2.514 34.377 31.823 0.068 0.000 1.075 10 V HN -0.039 nan 8.190 nan 0.000 0.443 11 R N 1.358 121.961 120.500 0.172 0.000 2.051 11 R HA 0.317 4.662 4.340 0.008 0.000 0.225 11 R C 1.739 178.212 176.300 0.289 0.000 1.155 11 R CA 1.242 57.456 56.100 0.190 0.000 0.945 11 R CB -0.873 29.461 30.300 0.057 0.000 0.840 11 R HN 1.423 nan 8.270 nan 0.000 0.432 12 G N 1.437 110.400 108.800 0.272 0.000 2.648 12 G HA2 -0.416 3.549 3.960 0.008 0.000 0.357 12 G HA3 -0.416 3.549 3.960 0.008 0.000 0.357 12 G C 0.567 175.590 174.900 0.205 0.000 1.342 12 G CA 1.012 46.300 45.100 0.312 0.000 0.978 12 G HN 0.404 nan 8.290 nan 0.000 0.532 13 R N -0.842 119.766 120.500 0.179 0.000 2.339 13 R HA 0.129 4.474 4.340 0.008 0.000 0.199 13 R C 2.064 178.236 176.300 -0.213 0.000 1.018 13 R CA 0.877 56.972 56.100 -0.009 0.000 1.036 13 R CB -0.383 29.926 30.300 0.015 0.000 0.899 13 R HN 0.399 nan 8.270 nan 0.000 0.473 14 C N -0.999 118.113 119.300 -0.314 0.000 2.912 14 C HA 0.287 4.752 4.460 0.008 0.000 0.274 14 C C 2.517 177.443 174.990 -0.107 0.000 1.248 14 C CA -0.160 58.655 59.018 -0.338 0.000 1.694 14 C CB 0.002 27.424 27.740 -0.529 0.000 2.024 14 C HN 0.537 nan 8.230 nan 0.000 0.605 15 A N 1.437 124.277 122.820 0.033 0.000 1.892 15 A HA -0.067 4.258 4.320 0.008 0.000 0.218 15 A C 2.366 179.996 177.584 0.078 0.000 1.188 15 A CA 2.299 54.435 52.037 0.164 0.000 0.631 15 A CB -0.915 18.228 19.000 0.237 0.000 0.822 15 A HN 0.557 nan 8.150 nan 0.000 0.447 16 A N 0.135 122.961 122.820 0.009 0.000 1.877 16 A HA -0.011 4.314 4.320 0.008 0.000 0.216 16 A C 2.117 179.596 177.584 -0.175 0.000 1.186 16 A CA 1.839 53.863 52.037 -0.021 0.000 0.620 16 A CB -0.830 18.174 19.000 0.006 0.000 0.822 16 A HN 1.084 nan 8.150 nan 0.000 0.443 17 L N -1.883 119.184 121.223 -0.259 0.000 2.201 17 L HA 0.036 4.381 4.340 0.008 0.000 0.212 17 L C 2.121 178.632 176.870 -0.599 0.000 1.105 17 L CA 1.898 56.477 54.840 -0.435 0.000 0.775 17 L CB -0.750 41.024 42.059 -0.475 0.000 0.913 17 L HN 0.179 nan 8.230 nan 0.000 0.440 18 R N -0.252 119.946 120.500 -0.504 0.000 2.075 18 R HA 0.043 4.388 4.340 0.008 0.000 0.232 18 R C 2.282 178.105 176.300 -0.795 0.000 1.126 18 R CA 1.897 57.584 56.100 -0.688 0.000 0.963 18 R CB -0.451 29.779 30.300 -0.117 0.000 0.858 18 R HN 0.409 nan 8.270 nan 0.000 0.435 19 M N 0.413 119.719 119.600 -0.490 0.000 2.159 19 M HA -0.173 4.312 4.480 0.008 0.000 0.263 19 M C 2.354 178.236 176.300 -0.697 0.000 1.063 19 M CA 1.466 56.491 55.300 -0.458 0.000 1.110 19 M CB -0.281 32.269 32.600 -0.083 0.000 1.374 19 M HN 0.221 nan 8.290 nan 0.000 0.411 20 L N 0.521 121.171 121.223 -0.955 0.000 2.046 20 L HA -0.214 4.131 4.340 0.008 0.000 0.208 20 L C 2.213 178.618 176.870 -0.774 0.000 1.077 20 L CA 1.354 55.389 54.840 -1.343 0.000 0.747 20 L CB -0.137 41.306 42.059 -1.026 0.000 0.896 20 L HN 0.284 nan 8.230 nan 0.000 0.432 21 L N -0.523 120.282 121.223 -0.697 0.000 2.093 21 L HA -0.164 4.181 4.340 0.008 0.000 0.208 21 L C 2.807 179.542 176.870 -0.224 0.000 1.085 21 L CA 1.042 55.588 54.840 -0.490 0.000 0.755 21 L CB -0.768 40.818 42.059 -0.788 0.000 0.904 21 L HN 0.345 nan 8.230 nan 0.000 0.435 22 A N -0.123 122.502 122.820 -0.324 0.000 1.873 22 A HA -0.272 4.053 4.320 0.008 0.000 0.215 22 A C 1.967 179.487 177.584 -0.107 0.000 1.186 22 A CA 2.061 54.004 52.037 -0.158 0.000 0.616 22 A CB -0.611 18.066 19.000 -0.538 0.000 0.823 22 A HN 0.394 nan 8.150 nan 0.000 0.442 23 D N -1.130 119.161 120.400 -0.181 0.000 2.219 23 D HA -0.100 4.545 4.640 0.008 0.000 0.205 23 D C 1.789 178.069 176.300 -0.033 0.000 0.970 23 D CA 0.913 54.880 54.000 -0.054 0.000 0.851 23 D CB 0.023 40.845 40.800 0.036 0.000 0.943 23 D HN 0.286 nan 8.370 nan 0.000 0.488 24 Q N -0.629 119.115 119.800 -0.092 0.000 2.403 24 Q HA 0.203 4.548 4.340 0.008 0.000 0.203 24 Q C 1.257 177.257 176.000 0.002 0.000 0.932 24 Q CA 0.694 56.471 55.803 -0.044 0.000 0.945 24 Q CB 0.586 29.273 28.738 -0.085 0.000 1.045 24 Q HN 0.367 nan 8.270 nan 0.000 0.511 25 G N 1.331 110.140 108.800 0.016 0.000 2.176 25 G HA2 -0.225 3.740 3.960 0.008 0.000 0.252 25 G HA3 -0.225 3.740 3.960 0.008 0.000 0.252 25 G C -0.002 174.951 174.900 0.087 0.000 1.024 25 G CA 0.047 45.178 45.100 0.051 0.000 0.755 25 G HN 0.179 nan 8.290 nan 0.000 0.507 26 Q N 0.117 119.994 119.800 0.128 0.000 2.230 26 Q HA 0.608 4.953 4.340 0.008 0.000 0.253 26 Q C 0.326 176.525 176.000 0.332 0.000 0.919 26 Q CA -0.202 55.733 55.803 0.221 0.000 0.908 26 Q CB 1.721 30.624 28.738 0.275 0.000 1.245 26 Q HN 0.278 nan 8.270 nan 0.000 0.437 27 S N 1.643 117.508 115.700 0.275 0.000 2.632 27 S HA 0.685 5.160 4.470 0.008 0.000 0.271 27 S C -0.703 174.155 174.600 0.431 0.000 1.260 27 S CA -0.545 57.784 58.200 0.214 0.000 1.010 27 S CB 0.576 63.813 63.200 0.061 0.000 0.965 27 S HN 0.580 nan 8.310 nan 0.000 0.534 28 W N 1.093 122.448 121.300 0.092 0.000 3.319 28 W HA 0.643 5.308 4.660 0.009 0.000 0.300 28 W C -1.710 174.844 176.519 0.059 0.000 1.244 28 W CA -0.937 56.475 57.345 0.111 0.000 1.193 28 W CB 0.291 29.846 29.460 0.158 0.000 1.359 28 W HN 0.507 nan 8.180 nan 0.000 0.568 29 K N 1.883 122.375 120.400 0.154 0.000 2.110 29 K HA 0.471 4.796 4.320 0.008 0.000 0.263 29 K C -0.610 176.102 176.600 0.188 0.000 0.975 29 K CA -0.147 56.160 56.287 0.032 0.000 0.895 29 K CB 1.343 33.859 32.500 0.026 0.000 1.060 29 K HN 0.421 nan 8.250 nan 0.000 0.448 30 E N 3.065 123.327 120.200 0.103 0.000 2.145 30 E HA 0.162 4.517 4.350 0.008 0.000 0.270 30 E C -0.889 175.779 176.600 0.114 0.000 0.906 30 E CA -0.541 55.973 56.400 0.190 0.000 0.761 30 E CB 1.573 31.394 29.700 0.202 0.000 1.116 30 E HN 0.542 nan 8.360 nan 0.000 0.408 31 E N 2.398 122.666 120.200 0.112 0.000 2.073 31 E HA 0.239 4.594 4.350 0.008 0.000 0.269 31 E C -0.331 176.311 176.600 0.070 0.000 0.917 31 E CA -0.583 55.859 56.400 0.071 0.000 0.757 31 E CB 1.959 31.689 29.700 0.051 0.000 1.111 31 E HN 0.162 nan 8.360 nan 0.000 0.410 32 V N 3.352 123.303 119.914 0.063 0.000 2.530 32 V HA 0.110 4.235 4.120 0.008 0.000 0.282 32 V C 0.301 176.416 176.094 0.036 0.000 1.048 32 V CA -0.520 61.813 62.300 0.055 0.000 0.997 32 V CB 1.344 33.205 31.823 0.063 0.000 0.987 32 V HN 0.352 nan 8.190 nan 0.000 0.477 33 V N 4.778 124.690 119.914 -0.004 0.000 2.313 33 V HA 0.311 4.436 4.120 0.008 0.000 0.278 33 V C 0.543 176.714 176.094 0.127 0.000 1.017 33 V CA -0.589 61.719 62.300 0.014 0.000 0.823 33 V CB 1.486 33.220 31.823 -0.147 0.000 1.010 33 V HN 1.043 nan 8.190 nan 0.000 0.443 34 T N 1.682 116.327 114.554 0.151 0.000 2.860 34 T HA 0.283 4.638 4.350 0.008 0.000 0.299 34 T C 1.429 176.275 174.700 0.245 0.000 1.045 34 T CA -0.456 61.742 62.100 0.165 0.000 1.071 34 T CB 1.495 70.429 68.868 0.110 0.000 0.985 34 T HN 0.240 nan 8.240 nan 0.000 0.537 35 V N 1.004 121.021 119.914 0.172 0.000 2.392 35 V HA -0.170 3.955 4.120 0.008 0.000 0.249 35 V C 2.716 178.941 176.094 0.219 0.000 1.059 35 V CA 2.213 64.616 62.300 0.173 0.000 1.051 35 V CB -1.337 30.499 31.823 0.022 0.000 0.658 35 V HN 1.048 nan 8.190 nan 0.000 0.455 36 E N 0.819 121.105 120.200 0.143 0.000 2.033 36 E HA -0.246 4.109 4.350 0.008 0.000 0.199 36 E C 2.250 178.936 176.600 0.144 0.000 1.011 36 E CA 2.268 58.737 56.400 0.115 0.000 0.815 36 E CB -0.396 29.350 29.700 0.077 0.000 0.755 36 E HN 0.589 nan 8.360 nan 0.000 0.451 37 T N 0.435 115.088 114.554 0.165 0.000 2.778 37 T HA -0.204 4.151 4.350 0.008 0.000 0.269 37 T C 1.193 176.031 174.700 0.231 0.000 1.050 37 T CA 1.320 63.520 62.100 0.167 0.000 1.137 37 T CB -0.416 68.551 68.868 0.166 0.000 0.860 37 T HN 0.443 nan 8.240 nan 0.000 0.468 38 W N 1.520 122.884 121.300 0.107 0.000 2.453 38 W HA -0.003 4.662 4.660 0.008 0.000 0.289 38 W C 1.536 178.111 176.519 0.093 0.000 1.215 38 W CA 0.558 57.986 57.345 0.138 0.000 1.297 38 W CB -0.094 29.555 29.460 0.315 0.000 1.113 38 W HN 0.292 nan 8.180 nan 0.000 0.551 39 Q N 0.345 120.234 119.800 0.149 0.000 2.515 39 Q HA -0.148 4.197 4.340 0.008 0.000 0.212 39 Q C 1.867 177.836 176.000 -0.051 0.000 0.970 39 Q CA 0.609 56.414 55.803 0.003 0.000 0.941 39 Q CB 0.051 28.831 28.738 0.069 0.000 0.998 39 Q HN 0.326 nan 8.270 nan 0.000 0.518 40 E N -0.169 120.006 120.200 -0.041 0.000 2.042 40 E HA -0.102 4.253 4.350 0.008 0.000 0.189 40 E C 1.289 177.829 176.600 -0.100 0.000 0.974 40 E CA 1.622 57.995 56.400 -0.044 0.000 0.806 40 E CB 0.326 30.024 29.700 -0.003 0.000 0.769 40 E HN 0.343 nan 8.360 nan 0.000 0.451 41 G N 0.077 108.777 108.800 -0.166 0.000 3.180 41 G HA2 -0.305 3.660 3.960 0.008 0.000 0.197 41 G HA3 -0.305 3.660 3.960 0.008 0.000 0.197 41 G C 1.375 176.174 174.900 -0.168 0.000 1.149 41 G CA 0.918 45.897 45.100 -0.201 0.000 0.847 41 G HN 0.421 nan 8.290 nan 0.000 0.469 42 S N 1.265 116.909 115.700 -0.093 0.000 2.369 42 S HA -0.092 4.383 4.470 0.008 0.000 0.225 42 S C 2.265 176.833 174.600 -0.054 0.000 1.043 42 S CA 1.664 59.829 58.200 -0.059 0.000 1.074 42 S CB -0.687 62.500 63.200 -0.023 0.000 0.962 42 S HN 0.679 nan 8.310 nan 0.000 0.433 43 L N 1.789 122.995 121.223 -0.029 0.000 1.956 43 L HA -0.220 4.125 4.340 0.008 0.000 0.216 43 L C 2.931 179.790 176.870 -0.019 0.000 1.073 43 L CA 2.531 57.396 54.840 0.042 0.000 0.762 43 L CB -0.663 41.497 42.059 0.167 0.000 0.889 43 L HN 0.487 nan 8.230 nan 0.000 0.433 44 K N -0.315 119.898 120.400 -0.312 0.000 2.089 44 K HA -0.246 4.079 4.320 0.008 0.000 0.210 44 K C 1.852 178.318 176.600 -0.224 0.000 1.048 44 K CA 1.768 57.726 56.287 -0.549 0.000 0.926 44 K CB -0.183 31.544 32.500 -1.288 0.000 0.714 44 K HN 0.459 nan 8.250 nan 0.000 0.448 45 A N 0.571 123.275 122.820 -0.194 0.000 2.019 45 A HA -0.118 4.207 4.320 0.008 0.000 0.219 45 A C 1.966 179.502 177.584 -0.080 0.000 1.164 45 A CA 1.899 53.864 52.037 -0.121 0.000 0.644 45 A CB -0.465 18.473 19.000 -0.104 0.000 0.805 45 A HN 0.567 nan 8.150 nan 0.000 0.449 46 S N -1.991 113.680 115.700 -0.048 0.000 2.548 46 S HA 0.085 4.560 4.470 0.008 0.000 0.215 46 S C 0.523 175.108 174.600 -0.025 0.000 0.976 46 S CA -0.029 58.161 58.200 -0.017 0.000 0.908 46 S CB -0.986 62.230 63.200 0.027 0.000 0.781 46 S HN 0.408 nan 8.310 nan 0.000 0.519 47 C N 2.621 121.894 119.300 -0.046 0.000 2.514 47 C HA 0.380 4.845 4.460 0.008 0.000 0.392 47 C C 1.882 176.558 174.990 -0.523 0.000 1.294 47 C CA -0.772 58.105 59.018 -0.236 0.000 1.957 47 C CB -0.054 27.719 27.740 0.055 0.000 2.541 47 C HN 0.616 nan 8.230 nan 0.000 0.569 48 L N 3.619 124.188 121.223 -1.091 0.000 2.010 48 L HA -0.196 4.149 4.340 0.008 0.000 0.219 48 L C 1.322 177.804 176.870 -0.647 0.000 1.077 48 L CA 2.367 56.697 54.840 -0.851 0.000 0.773 48 L CB -0.534 40.892 42.059 -1.055 0.000 0.892 48 L HN 0.789 nan 8.230 nan 0.000 0.436 49 Y N -0.292 119.836 120.300 -0.287 0.000 2.658 49 Y HA 0.471 5.027 4.550 0.009 0.000 0.276 49 Y C 1.587 177.470 175.900 -0.028 0.000 1.167 49 Y CA -0.288 57.751 58.100 -0.101 0.000 1.230 49 Y CB -0.242 38.194 38.460 -0.039 0.000 1.144 49 Y HN 0.267 nan 8.280 nan 0.000 0.529 50 G N 0.613 109.446 108.800 0.055 0.000 2.198 50 G HA2 -0.261 3.704 3.960 0.008 0.000 0.260 50 G HA3 -0.261 3.704 3.960 0.008 0.000 0.260 50 G C -0.053 175.054 174.900 0.346 0.000 1.025 50 G CA 0.228 45.406 45.100 0.129 0.000 0.769 50 G HN 0.427 nan 8.290 nan 0.000 0.507 51 Q N -1.464 118.554 119.800 0.363 0.000 2.456 51 Q HA 0.719 5.064 4.340 0.008 0.000 0.284 51 Q C -0.200 176.004 176.000 0.340 0.000 1.061 51 Q CA -0.987 55.069 55.803 0.422 0.000 0.799 51 Q CB 2.004 30.920 28.738 0.297 0.000 1.445 51 Q HN 0.222 nan 8.270 nan 0.000 0.411 52 L N 1.784 123.090 121.223 0.138 0.000 2.365 52 L HA 0.622 4.967 4.340 0.008 0.000 0.267 52 L C -2.018 175.000 176.870 0.246 0.000 1.033 52 L CA -1.984 52.909 54.840 0.088 0.000 0.802 52 L CB 1.002 42.828 42.059 -0.389 0.000 1.267 52 L HN 0.442 nan 8.230 nan 0.000 0.457 53 P HA 0.142 nan 4.420 nan 0.000 0.274 53 P C -1.537 175.841 177.300 0.129 0.000 1.237 53 P CA -0.467 62.713 63.100 0.134 0.000 0.793 53 P CB 1.316 32.927 31.700 -0.148 0.000 0.977 54 K N 1.336 121.776 120.400 0.068 0.000 2.259 54 K HA 0.535 4.860 4.320 0.008 0.000 0.252 54 K C -1.853 174.727 176.600 -0.032 0.000 0.936 54 K CA -0.720 55.505 56.287 -0.104 0.000 0.810 54 K CB 1.090 33.563 32.500 -0.045 0.000 1.143 54 K HN 0.397 nan 8.250 nan 0.000 0.427 55 F N 2.479 122.255 119.950 -0.290 0.000 2.569 55 F HA 0.347 4.880 4.527 0.009 0.000 0.312 55 F C -1.370 174.335 175.800 -0.159 0.000 1.109 55 F CA -0.383 57.509 58.000 -0.180 0.000 0.919 55 F CB 2.144 41.038 39.000 -0.178 0.000 1.211 55 F HN 0.496 nan 8.300 nan 0.000 0.446 56 Q N 4.085 123.465 119.800 -0.699 0.000 2.337 56 Q HA 0.283 4.628 4.340 0.008 0.000 0.270 56 Q C -1.878 173.826 176.000 -0.493 0.000 1.043 56 Q CA -0.967 54.576 55.803 -0.433 0.000 0.794 56 Q CB 2.550 31.134 28.738 -0.256 0.000 1.281 56 Q HN 0.510 nan 8.270 nan 0.000 0.446 57 D N 1.744 122.060 120.400 -0.141 0.000 2.446 57 D HA 0.405 5.050 4.640 0.008 0.000 0.251 57 D C 0.609 176.907 176.300 -0.003 0.000 1.137 57 D CA 0.616 54.663 54.000 0.077 0.000 0.890 57 D CB 0.720 41.768 40.800 0.413 0.000 1.071 57 D HN 0.751 nan 8.370 nan 0.000 0.528 58 G N 4.832 113.589 108.800 -0.073 0.000 2.561 58 G HA2 -0.325 3.640 3.960 0.008 0.000 0.289 58 G HA3 -0.325 3.640 3.960 0.008 0.000 0.289 58 G C 0.513 175.379 174.900 -0.056 0.000 1.169 58 G CA 0.599 45.662 45.100 -0.061 0.000 0.980 58 G HN 0.611 nan 8.290 nan 0.000 0.550 59 D N 0.347 120.725 120.400 -0.038 0.000 2.388 59 D HA 0.317 4.962 4.640 0.008 0.000 0.221 59 D C 0.953 177.231 176.300 -0.037 0.000 1.133 59 D CA -0.202 53.776 54.000 -0.038 0.000 0.831 59 D CB 0.092 40.877 40.800 -0.026 0.000 0.962 59 D HN 0.520 nan 8.370 nan 0.000 0.502 60 L N 1.251 122.450 121.223 -0.039 0.000 2.283 60 L HA 0.301 4.646 4.340 0.008 0.000 0.287 60 L C -0.690 176.136 176.870 -0.072 0.000 1.073 60 L CA -0.017 54.793 54.840 -0.050 0.000 0.822 60 L CB 0.816 42.842 42.059 -0.056 0.000 1.186 60 L HN -0.067 nan 8.230 nan 0.000 0.436 61 T N 5.640 120.147 114.554 -0.078 0.000 2.767 61 T HA 0.525 4.880 4.350 0.008 0.000 0.284 61 T C -0.419 174.182 174.700 -0.165 0.000 0.973 61 T CA -0.389 61.630 62.100 -0.135 0.000 0.996 61 T CB 1.364 70.162 68.868 -0.116 0.000 0.927 61 T HN 0.207 nan 8.240 nan 0.000 0.456 62 L N 3.454 124.544 121.223 -0.222 0.000 2.370 62 L HA 0.642 4.987 4.340 0.008 0.000 0.266 62 L C -1.042 175.604 176.870 -0.373 0.000 1.002 62 L CA -0.976 53.757 54.840 -0.178 0.000 0.818 62 L CB 1.501 43.533 42.059 -0.045 0.000 1.325 62 L HN 0.621 nan 8.230 nan 0.000 0.418 63 Y N 0.922 121.263 120.300 0.069 0.000 2.570 63 Y HA 0.680 5.234 4.550 0.008 0.000 0.345 63 Y C -0.579 175.384 175.900 0.105 0.000 1.014 63 Y CA -0.851 57.309 58.100 0.101 0.000 1.063 63 Y CB 1.675 40.211 38.460 0.126 0.000 1.272 63 Y HN 0.472 nan 8.280 nan 0.000 0.477 64 Q N 0.194 120.153 119.800 0.264 0.000 2.375 64 Q HA -0.124 4.221 4.340 0.008 0.000 0.245 64 Q C 0.792 176.804 176.000 0.020 0.000 1.129 64 Q CA 0.551 56.440 55.803 0.144 0.000 0.513 64 Q CB -0.879 27.951 28.738 0.154 0.000 0.631 64 Q HN 1.010 nan 8.270 nan 0.000 0.320 65 S N 1.640 117.332 115.700 -0.014 0.000 2.374 65 S HA -0.267 4.208 4.470 0.008 0.000 0.227 65 S C 1.124 175.655 174.600 -0.114 0.000 1.037 65 S CA 2.016 60.158 58.200 -0.096 0.000 1.024 65 S CB -0.151 63.000 63.200 -0.082 0.000 0.861 65 S HN 0.668 nan 8.310 nan 0.000 0.456 66 N N 0.914 119.580 118.700 -0.057 0.000 2.331 66 N HA 0.022 4.767 4.740 0.008 0.000 0.180 66 N C 1.639 177.075 175.510 -0.123 0.000 1.019 66 N CA 1.362 54.374 53.050 -0.064 0.000 0.881 66 N CB -0.401 38.090 38.487 0.007 0.000 0.972 66 N HN 0.418 nan 8.380 nan 0.000 0.435 67 T N 0.855 115.360 114.554 -0.083 0.000 2.777 67 T HA -0.002 4.353 4.350 0.008 0.000 0.266 67 T C 1.856 176.459 174.700 -0.161 0.000 1.040 67 T CA 0.774 62.826 62.100 -0.079 0.000 1.141 67 T CB -0.159 68.706 68.868 -0.004 0.000 0.868 67 T HN 0.176 nan 8.240 nan 0.000 0.444 68 I N 0.695 121.121 120.570 -0.240 0.000 2.179 68 I HA -0.125 4.050 4.170 0.008 0.000 0.242 68 I C 2.278 178.116 176.117 -0.466 0.000 1.088 68 I CA 1.146 62.185 61.300 -0.435 0.000 1.357 68 I CB -0.429 37.190 38.000 -0.636 0.000 1.051 68 I HN 0.185 nan 8.210 nan 0.000 0.409 69 L N 0.242 121.212 121.223 -0.422 0.000 2.042 69 L HA -0.211 4.134 4.340 0.008 0.000 0.210 69 L C 2.824 179.238 176.870 -0.760 0.000 1.076 69 L CA 1.501 56.060 54.840 -0.468 0.000 0.749 69 L CB -0.561 41.337 42.059 -0.268 0.000 0.893 69 L HN 0.189 nan 8.230 nan 0.000 0.432 70 R N -1.269 118.762 120.500 -0.783 0.000 2.092 70 R HA -0.200 4.145 4.340 0.008 0.000 0.231 70 R C 2.288 178.409 176.300 -0.298 0.000 1.119 70 R CA 1.379 57.004 56.100 -0.792 0.000 0.970 70 R CB -0.484 29.606 30.300 -0.350 0.000 0.864 70 R HN 0.392 nan 8.270 nan 0.000 0.440 71 H N 0.763 119.658 119.070 -0.291 0.000 2.321 71 H HA -0.078 4.483 4.556 0.008 0.000 0.300 71 H C 1.699 176.932 175.328 -0.159 0.000 1.087 71 H CA 1.413 57.361 56.048 -0.166 0.000 1.319 71 H CB -0.064 29.603 29.762 -0.158 0.000 1.379 71 H HN -0.034 nan 8.280 nan 0.000 0.501 72 L N 0.198 121.177 121.223 -0.407 0.000 2.083 72 L HA 0.003 4.348 4.340 0.008 0.000 0.209 72 L C 2.775 179.487 176.870 -0.264 0.000 1.083 72 L CA 1.828 56.423 54.840 -0.407 0.000 0.752 72 L CB -1.382 40.409 42.059 -0.446 0.000 0.899 72 L HN 0.561 nan 8.230 nan 0.000 0.433 73 G N -1.371 107.276 108.800 -0.256 0.000 2.422 73 G HA2 -0.294 3.671 3.960 0.008 0.000 0.218 73 G HA3 -0.294 3.671 3.960 0.008 0.000 0.218 73 G C 1.942 176.908 174.900 0.110 0.000 1.146 73 G CA 0.762 45.825 45.100 -0.061 0.000 0.769 73 G HN 0.281 nan 8.290 nan 0.000 0.547 74 R N 0.085 120.643 120.500 0.097 0.000 2.062 74 R HA -0.044 4.301 4.340 0.008 0.000 0.229 74 R C 2.945 179.230 176.300 -0.026 0.000 1.128 74 R CA 1.885 58.038 56.100 0.088 0.000 0.960 74 R CB -0.357 29.965 30.300 0.037 0.000 0.855 74 R HN 0.455 nan 8.270 nan 0.000 0.432 75 T N -1.856 112.612 114.554 -0.143 0.000 3.055 75 T HA 0.006 4.361 4.350 0.008 0.000 0.265 75 T C 1.261 175.928 174.700 -0.056 0.000 1.111 75 T CA 0.506 62.533 62.100 -0.121 0.000 1.118 75 T CB 0.181 68.914 68.868 -0.225 0.000 0.909 75 T HN 0.047 nan 8.240 nan 0.000 0.501 76 L N 0.966 122.155 121.223 -0.057 0.000 2.693 76 L HA 0.530 4.875 4.340 0.008 0.000 0.235 76 L C 1.630 178.501 176.870 0.002 0.000 1.127 76 L CA 0.278 55.104 54.840 -0.024 0.000 0.914 76 L CB -0.335 41.694 42.059 -0.051 0.000 1.193 76 L HN 0.574 nan 8.230 nan 0.000 0.502 77 G N 0.669 109.483 108.800 0.023 0.000 2.256 77 G HA2 -0.260 3.705 3.960 0.008 0.000 0.272 77 G HA3 -0.260 3.705 3.960 0.008 0.000 0.272 77 G C 0.348 175.281 174.900 0.055 0.000 1.076 77 G CA 0.370 45.496 45.100 0.044 0.000 0.882 77 G HN 0.313 nan 8.290 nan 0.000 0.497 78 L N -0.909 120.369 121.223 0.092 0.000 3.168 78 L HA 0.396 4.741 4.340 0.008 0.000 0.277 78 L C 0.389 177.366 176.870 0.178 0.000 1.308 78 L CA -0.555 54.337 54.840 0.087 0.000 0.976 78 L CB 0.355 42.466 42.059 0.086 0.000 1.383 78 L HN 0.200 nan 8.230 nan 0.000 0.572 79 Y N 1.062 121.424 120.300 0.104 0.000 2.698 79 Y HA 0.534 5.089 4.550 0.009 0.000 0.261 79 Y C 0.886 176.826 175.900 0.068 0.000 1.104 79 Y CA -0.526 57.669 58.100 0.159 0.000 1.145 79 Y CB 0.804 39.355 38.460 0.152 0.000 1.191 79 Y HN 0.294 nan 8.280 nan 0.000 0.564 80 G N 1.256 110.164 108.800 0.181 0.000 2.712 80 G HA2 -0.258 3.707 3.960 0.008 0.000 0.686 80 G HA3 -0.258 3.707 3.960 0.008 0.000 0.686 80 G C 0.665 175.615 174.900 0.084 0.000 1.321 80 G CA -0.191 44.977 45.100 0.113 0.000 0.813 80 G HN 0.419 nan 8.290 nan 0.000 0.599 81 K N -0.317 120.114 120.400 0.052 0.000 2.243 81 K HA 0.179 4.504 4.320 0.008 0.000 0.201 81 K C 0.634 177.253 176.600 0.032 0.000 1.051 81 K CA 1.691 58.001 56.287 0.037 0.000 0.970 81 K CB 0.127 32.645 32.500 0.030 0.000 0.755 81 K HN 0.843 nan 8.250 nan 0.000 0.465 82 D N -1.213 119.207 120.400 0.035 0.000 2.752 82 D HA 0.026 4.671 4.640 0.008 0.000 0.313 82 D C 0.456 176.769 176.300 0.021 0.000 1.225 82 D CA -0.800 53.213 54.000 0.021 0.000 0.976 82 D CB 0.617 41.427 40.800 0.016 0.000 1.443 82 D HN -0.122 nan 8.370 nan 0.000 0.515 83 Q N -0.921 118.883 119.800 0.006 0.000 2.124 83 Q HA -0.213 4.132 4.340 0.008 0.000 0.202 83 Q C 1.804 177.816 176.000 0.020 0.000 0.977 83 Q CA 1.645 57.448 55.803 0.001 0.000 0.850 83 Q CB -0.013 28.720 28.738 -0.008 0.000 0.901 83 Q HN 0.590 nan 8.270 nan 0.000 0.429 84 Q N 0.822 120.635 119.800 0.022 0.000 2.046 84 Q HA -0.194 4.151 4.340 0.008 0.000 0.200 84 Q C 1.687 177.710 176.000 0.039 0.000 0.975 84 Q CA 1.330 57.148 55.803 0.026 0.000 0.836 84 Q CB 0.170 28.919 28.738 0.018 0.000 0.896 84 Q HN 0.356 nan 8.270 nan 0.000 0.428 85 E N -0.001 120.225 120.200 0.044 0.000 2.110 85 E HA -0.199 4.156 4.350 0.008 0.000 0.193 85 E C 1.952 178.611 176.600 0.097 0.000 0.988 85 E CA 0.830 57.263 56.400 0.055 0.000 0.804 85 E CB -0.154 29.577 29.700 0.052 0.000 0.745 85 E HN 0.490 nan 8.360 nan 0.000 0.458 86 A N 1.717 124.620 122.820 0.137 0.000 1.908 86 A HA -0.154 4.171 4.320 0.008 0.000 0.218 86 A C 2.423 180.154 177.584 0.246 0.000 1.181 86 A CA 1.798 53.999 52.037 0.273 0.000 0.627 86 A CB -0.590 18.479 19.000 0.114 0.000 0.818 86 A HN 0.295 nan 8.150 nan 0.000 0.445 87 A N -0.203 122.694 122.820 0.128 0.000 1.877 87 A HA -0.042 4.283 4.320 0.008 0.000 0.216 87 A C 2.165 179.799 177.584 0.084 0.000 1.186 87 A CA 1.497 53.596 52.037 0.103 0.000 0.620 87 A CB -0.621 18.413 19.000 0.058 0.000 0.822 87 A HN 0.480 nan 8.150 nan 0.000 0.443 88 L N -0.504 120.753 121.223 0.056 0.000 2.083 88 L HA -0.157 4.188 4.340 0.008 0.000 0.209 88 L C 2.507 179.377 176.870 0.001 0.000 1.083 88 L CA 0.989 55.842 54.840 0.023 0.000 0.752 88 L CB -0.657 41.407 42.059 0.010 0.000 0.899 88 L HN 0.241 nan 8.230 nan 0.000 0.433 89 V N -0.189 119.724 119.914 -0.002 0.000 2.343 89 V HA -0.296 3.829 4.120 0.008 0.000 0.247 89 V C 2.156 178.176 176.094 -0.123 0.000 1.051 89 V CA 1.891 64.108 62.300 -0.138 0.000 1.036 89 V CB -0.490 31.212 31.823 -0.202 0.000 0.654 89 V HN 0.439 nan 8.190 nan 0.000 0.451 90 D N -0.649 119.797 120.400 0.077 0.000 2.117 90 D HA -0.201 4.444 4.640 0.008 0.000 0.197 90 D C 2.057 178.404 176.300 0.078 0.000 0.987 90 D CA 1.563 55.653 54.000 0.151 0.000 0.829 90 D CB -0.212 40.722 40.800 0.225 0.000 0.961 90 D HN 0.412 nan 8.370 nan 0.000 0.460 91 M N 0.358 119.987 119.600 0.050 0.000 2.159 91 M HA -0.163 4.322 4.480 0.008 0.000 0.263 91 M C 1.928 178.246 176.300 0.030 0.000 1.063 91 M CA 1.155 56.474 55.300 0.032 0.000 1.110 91 M CB 0.131 32.740 32.600 0.014 0.000 1.374 91 M HN -0.164 nan 8.290 nan 0.000 0.411 92 V N 0.908 120.829 119.914 0.011 0.000 2.307 92 V HA -0.284 3.841 4.120 0.008 0.000 0.245 92 V C 2.291 178.424 176.094 0.065 0.000 1.045 92 V CA 2.147 64.477 62.300 0.051 0.000 1.024 92 V CB -1.109 30.699 31.823 -0.025 0.000 0.651 92 V HN 0.624 nan 8.190 nan 0.000 0.449 93 N N 0.013 118.703 118.700 -0.018 0.000 2.223 93 N HA -0.196 4.549 4.740 0.008 0.000 0.185 93 N C 1.476 177.037 175.510 0.084 0.000 1.016 93 N CA 1.598 54.659 53.050 0.019 0.000 0.863 93 N CB -0.061 38.463 38.487 0.062 0.000 0.983 93 N HN 0.453 nan 8.380 nan 0.000 0.429 94 D N -0.151 120.302 120.400 0.088 0.000 2.144 94 D HA -0.062 4.583 4.640 0.008 0.000 0.200 94 D C 1.804 178.162 176.300 0.098 0.000 0.978 94 D CA 1.010 55.062 54.000 0.086 0.000 0.833 94 D CB -0.689 40.152 40.800 0.069 0.000 0.961 94 D HN 0.391 nan 8.370 nan 0.000 0.470 95 G N 0.578 109.451 108.800 0.123 0.000 2.402 95 G HA2 -0.192 3.773 3.960 0.008 0.000 0.216 95 G HA3 -0.192 3.773 3.960 0.008 0.000 0.216 95 G C 1.861 176.936 174.900 0.292 0.000 1.162 95 G CA 0.700 45.904 45.100 0.172 0.000 0.777 95 G HN 0.225 nan 8.290 nan 0.000 0.539 96 V N 0.982 121.045 119.914 0.248 0.000 2.287 96 V HA -0.181 3.944 4.120 0.008 0.000 0.248 96 V C 2.703 178.853 176.094 0.093 0.000 1.053 96 V CA 2.353 64.702 62.300 0.081 0.000 1.027 96 V CB -0.355 31.432 31.823 -0.060 0.000 0.646 96 V HN 0.474 nan 8.190 nan 0.000 0.447 97 E N 0.636 120.894 120.200 0.097 0.000 2.077 97 E HA -0.234 4.121 4.350 0.008 0.000 0.193 97 E C 1.816 178.484 176.600 0.115 0.000 0.989 97 E CA 1.722 58.180 56.400 0.097 0.000 0.800 97 E CB -0.434 29.317 29.700 0.085 0.000 0.746 97 E HN 0.595 nan 8.360 nan 0.000 0.452 98 D N -0.264 120.205 120.400 0.115 0.000 2.117 98 D HA -0.152 4.493 4.640 0.008 0.000 0.197 98 D C 1.887 178.273 176.300 0.144 0.000 0.987 98 D CA 0.966 55.033 54.000 0.111 0.000 0.829 98 D CB -0.267 40.584 40.800 0.085 0.000 0.961 98 D HN 0.232 nan 8.370 nan 0.000 0.460 99 L N 0.943 122.265 121.223 0.165 0.000 2.156 99 L HA -0.017 4.328 4.340 0.008 0.000 0.208 99 L C 2.219 179.258 176.870 0.281 0.000 1.095 99 L CA 1.364 56.325 54.840 0.200 0.000 0.770 99 L CB -0.398 41.761 42.059 0.167 0.000 0.914 99 L HN -0.160 nan 8.230 nan 0.000 0.439 100 R N -1.359 119.277 120.500 0.227 0.000 2.081 100 R HA -0.182 4.163 4.340 0.008 0.000 0.235 100 R C 2.338 178.822 176.300 0.307 0.000 1.131 100 R CA 1.892 58.153 56.100 0.268 0.000 0.960 100 R CB -0.608 29.797 30.300 0.174 0.000 0.856 100 R HN 0.504 nan 8.270 nan 0.000 0.436 101 C N 0.757 120.193 119.300 0.227 0.000 2.429 101 C HA -0.056 4.409 4.460 0.008 0.000 0.277 101 C C 2.400 177.529 174.990 0.231 0.000 1.262 101 C CA 0.870 60.007 59.018 0.199 0.000 1.733 101 C CB -0.606 27.219 27.740 0.141 0.000 2.010 101 C HN 0.516 nan 8.230 nan 0.000 0.483 102 K N -0.507 120.059 120.400 0.276 0.000 2.057 102 K HA -0.181 4.144 4.320 0.008 0.000 0.207 102 K C 1.951 178.802 176.600 0.417 0.000 1.049 102 K CA 1.661 58.151 56.287 0.339 0.000 0.931 102 K CB -0.420 32.297 32.500 0.361 0.000 0.714 102 K HN 0.649 nan 8.250 nan 0.000 0.440 103 Y N 1.878 122.375 120.300 0.328 0.000 2.114 103 Y HA -0.212 4.341 4.550 0.005 0.000 0.284 103 Y C 1.911 177.837 175.900 0.043 0.000 1.143 103 Y CA 1.384 59.562 58.100 0.131 0.000 1.135 103 Y CB -0.268 38.303 38.460 0.185 0.000 0.980 103 Y HN -0.080 nan 8.280 nan 0.000 0.499 104 I N -0.640 120.035 120.570 0.175 0.000 2.208 104 I HA -0.374 3.801 4.170 0.008 0.000 0.245 104 I C 2.827 179.013 176.117 0.116 0.000 1.097 104 I CA 1.743 63.131 61.300 0.145 0.000 1.363 104 I CB -0.711 37.456 38.000 0.279 0.000 1.051 104 I HN 0.292 nan 8.210 nan 0.000 0.413 105 S N 0.947 116.713 115.700 0.111 0.000 2.353 105 S HA -0.238 4.237 4.470 0.008 0.000 0.222 105 S C 2.032 176.649 174.600 0.028 0.000 1.035 105 S CA 1.825 60.083 58.200 0.097 0.000 1.025 105 S CB -0.429 62.840 63.200 0.114 0.000 0.902 105 S HN 0.347 nan 8.310 nan 0.000 0.440 106 L N 1.948 123.134 121.223 -0.062 0.000 1.970 106 L HA -0.085 4.260 4.340 0.008 0.000 0.212 106 L C 2.164 178.944 176.870 -0.149 0.000 1.071 106 L CA 1.921 56.676 54.840 -0.141 0.000 0.751 106 L CB -0.741 41.088 42.059 -0.384 0.000 0.889 106 L HN 0.333 nan 8.230 nan 0.000 0.432 107 I N -0.864 119.486 120.570 -0.367 0.000 2.151 107 I HA -0.348 3.827 4.170 0.008 0.000 0.243 107 I C 2.466 178.304 176.117 -0.465 0.000 1.080 107 I CA 1.968 62.951 61.300 -0.528 0.000 1.339 107 I CB -1.423 36.020 38.000 -0.928 0.000 1.039 107 I HN 0.350 nan 8.210 nan 0.000 0.409 108 Y N 0.088 120.297 120.300 -0.152 0.000 2.503 108 Y HA 0.011 4.566 4.550 0.008 0.000 0.278 108 Y C 2.551 178.421 175.900 -0.049 0.000 1.111 108 Y CA 0.748 58.789 58.100 -0.098 0.000 1.270 108 Y CB -0.400 38.010 38.460 -0.083 0.000 1.063 108 Y HN 0.070 nan 8.280 nan 0.000 0.548 109 T N -0.445 114.167 114.554 0.098 0.000 3.045 109 T HA 0.046 4.401 4.350 0.008 0.000 0.239 109 T C 0.383 175.113 174.700 0.050 0.000 1.008 109 T CA 0.650 62.793 62.100 0.072 0.000 1.143 109 T CB -0.140 68.769 68.868 0.067 0.000 0.894 109 T HN 0.472 nan 8.240 nan 0.000 0.451 110 N N -0.113 118.612 118.700 0.041 0.000 2.700 110 N HA 0.196 4.941 4.740 0.008 0.000 0.242 110 N C 0.037 175.562 175.510 0.024 0.000 1.541 110 N CA -0.363 52.708 53.050 0.034 0.000 0.764 110 N CB 0.089 38.590 38.487 0.024 0.000 1.319 110 N HN 0.022 nan 8.380 nan 0.000 0.518 111 Y N 1.668 121.909 120.300 -0.098 0.000 2.133 111 Y HA -0.103 4.458 4.550 0.018 0.000 0.287 111 Y C 1.884 177.733 175.900 -0.085 0.000 1.134 111 Y CA 1.888 59.909 58.100 -0.132 0.000 1.133 111 Y CB 0.187 38.546 38.460 -0.168 0.000 0.987 111 Y HN 0.314 nan 8.280 nan 0.000 0.502 112 E N 0.362 120.533 120.200 -0.049 0.000 2.038 112 E HA -0.175 4.180 4.350 0.008 0.000 0.195 112 E C 2.157 178.685 176.600 -0.121 0.000 1.000 112 E CA 1.796 58.134 56.400 -0.103 0.000 0.803 112 E CB -0.673 29.028 29.700 0.001 0.000 0.750 112 E HN 0.495 nan 8.360 nan 0.000 0.448 113 A N -0.434 122.346 122.820 -0.066 0.000 2.251 113 A HA 0.271 4.596 4.320 0.008 0.000 0.209 113 A C 1.916 179.472 177.584 -0.047 0.000 1.187 113 A CA 0.940 52.949 52.037 -0.047 0.000 0.823 113 A CB -0.062 18.927 19.000 -0.017 0.000 0.846 113 A HN 0.280 nan 8.150 nan 0.000 0.486 114 G N -0.919 107.837 108.800 -0.073 0.000 3.079 114 G HA2 0.068 4.033 3.960 0.008 0.000 0.233 114 G HA3 0.068 4.033 3.960 0.008 0.000 0.233 114 G C 1.265 176.139 174.900 -0.042 0.000 1.062 114 G CA 0.542 45.623 45.100 -0.033 0.000 0.809 114 G HN 0.426 nan 8.290 nan 0.000 0.535 115 K N 0.971 121.266 120.400 -0.175 0.000 2.057 115 K HA -0.121 4.204 4.320 0.008 0.000 0.207 115 K C 1.666 178.252 176.600 -0.024 0.000 1.049 115 K CA 1.648 57.822 56.287 -0.189 0.000 0.931 115 K CB -0.050 32.182 32.500 -0.446 0.000 0.714 115 K HN 0.114 nan 8.250 nan 0.000 0.440 116 D N 1.050 121.431 120.400 -0.032 0.000 2.078 116 D HA -0.163 4.482 4.640 0.008 0.000 0.193 116 D C 1.629 177.962 176.300 0.056 0.000 0.990 116 D CA 1.397 55.404 54.000 0.012 0.000 0.827 116 D CB -0.485 40.312 40.800 -0.005 0.000 0.975 116 D HN 0.250 nan 8.370 nan 0.000 0.451 117 D N -0.450 119.982 120.400 0.055 0.000 2.133 117 D HA -0.185 4.460 4.640 0.008 0.000 0.195 117 D C 1.874 178.239 176.300 0.108 0.000 0.997 117 D CA 0.749 54.789 54.000 0.067 0.000 0.840 117 D CB -0.325 40.510 40.800 0.059 0.000 0.947 117 D HN 0.243 nan 8.370 nan 0.000 0.452 118 Y N 0.584 120.896 120.300 0.021 0.000 2.200 118 Y HA -0.162 4.392 4.550 0.006 0.000 0.290 118 Y C 2.120 178.069 175.900 0.081 0.000 1.137 118 Y CA 1.006 59.140 58.100 0.056 0.000 1.163 118 Y CB -0.327 38.168 38.460 0.059 0.000 0.988 118 Y HN -0.164 nan 8.280 nan 0.000 0.518 119 V N 0.731 120.831 119.914 0.310 0.000 2.407 119 V HA -0.300 3.825 4.120 0.008 0.000 0.248 119 V C 2.136 178.295 176.094 0.108 0.000 1.055 119 V CA 2.232 64.669 62.300 0.228 0.000 1.049 119 V CB -0.514 31.413 31.823 0.173 0.000 0.662 119 V HN 0.359 nan 8.190 nan 0.000 0.455 120 K N 0.362 120.805 120.400 0.071 0.000 2.097 120 K HA -0.049 4.276 4.320 0.008 0.000 0.205 120 K C 2.104 178.712 176.600 0.014 0.000 1.050 120 K CA 1.430 57.741 56.287 0.040 0.000 0.938 120 K CB -0.291 32.227 32.500 0.030 0.000 0.718 120 K HN 0.477 nan 8.250 nan 0.000 0.442 121 A N 1.152 123.957 122.820 -0.025 0.000 2.132 121 A HA 0.041 4.366 4.320 0.008 0.000 0.213 121 A C 1.919 179.450 177.584 -0.089 0.000 1.154 121 A CA 0.209 52.208 52.037 -0.063 0.000 0.753 121 A CB -0.334 18.605 19.000 -0.101 0.000 0.826 121 A HN 0.184 nan 8.150 nan 0.000 0.469 122 L N 0.041 121.209 121.223 -0.092 0.000 1.997 122 L HA -0.182 4.163 4.340 0.008 0.000 0.216 122 L C -0.545 176.335 176.870 0.018 0.000 1.074 122 L CA 2.233 57.036 54.840 -0.063 0.000 0.763 122 L CB -1.112 40.993 42.059 0.076 0.000 0.890 122 L HN 0.236 nan 8.230 nan 0.000 0.434 123 P HA -0.171 nan 4.420 nan 0.000 0.216 123 P C 1.392 178.793 177.300 0.168 0.000 1.154 123 P CA 1.866 65.116 63.100 0.250 0.000 0.865 123 P CB -0.269 31.553 31.700 0.204 0.000 0.789 124 G N -0.663 108.172 108.800 0.057 0.000 2.443 124 G HA2 -0.224 3.741 3.960 0.008 0.000 0.219 124 G HA3 -0.224 3.741 3.960 0.008 0.000 0.219 124 G C 1.492 176.358 174.900 -0.056 0.000 1.131 124 G CA 0.483 45.587 45.100 0.007 0.000 0.775 124 G HN 0.237 nan 8.290 nan 0.000 0.547 125 Q N -0.180 119.574 119.800 -0.076 0.000 2.245 125 Q HA 0.187 4.532 4.340 0.008 0.000 0.201 125 Q C 2.571 178.504 176.000 -0.111 0.000 0.955 125 Q CA 0.459 56.201 55.803 -0.102 0.000 0.870 125 Q CB -0.049 28.626 28.738 -0.105 0.000 0.945 125 Q HN 0.496 nan 8.270 nan 0.000 0.461 126 L N 0.018 121.144 121.223 -0.162 0.000 2.307 126 L HA 0.009 4.354 4.340 0.008 0.000 0.211 126 L C 2.397 179.000 176.870 -0.444 0.000 1.099 126 L CA 0.351 55.025 54.840 -0.277 0.000 0.816 126 L CB -0.218 41.481 42.059 -0.599 0.000 0.952 126 L HN 0.102 nan 8.230 nan 0.000 0.455 127 K N 0.843 121.036 120.400 -0.345 0.000 2.089 127 K HA -0.212 4.113 4.320 0.008 0.000 0.210 127 K C -0.568 175.900 176.600 -0.220 0.000 1.048 127 K CA 1.832 58.023 56.287 -0.160 0.000 0.926 127 K CB -0.740 31.783 32.500 0.038 0.000 0.714 127 K HN 0.150 nan 8.250 nan 0.000 0.448 128 P HA -0.160 nan 4.420 nan 0.000 0.216 128 P C 0.725 177.744 177.300 -0.468 0.000 1.153 128 P CA 1.384 64.205 63.100 -0.465 0.000 0.858 128 P CB -0.030 31.258 31.700 -0.687 0.000 0.789 129 F N -0.433 119.392 119.950 -0.208 0.000 2.206 129 F HA -0.079 4.452 4.527 0.006 0.000 0.298 129 F C 2.418 178.075 175.800 -0.238 0.000 1.090 129 F CA 1.048 58.906 58.000 -0.236 0.000 1.323 129 F CB -1.294 37.539 39.000 -0.278 0.000 1.028 129 F HN -0.043 nan 8.300 nan 0.000 0.492 130 E N 0.249 120.401 120.200 -0.079 0.000 2.106 130 E HA -0.140 4.215 4.350 0.008 0.000 0.192 130 E C 2.007 178.587 176.600 -0.034 0.000 0.984 130 E CA 1.843 58.216 56.400 -0.044 0.000 0.806 130 E CB -0.401 29.331 29.700 0.053 0.000 0.750 130 E HN 0.226 nan 8.360 nan 0.000 0.458 131 T N 0.487 115.003 114.554 -0.062 0.000 2.777 131 T HA -0.057 4.298 4.350 0.008 0.000 0.266 131 T C 1.752 176.412 174.700 -0.066 0.000 1.040 131 T CA 1.195 63.260 62.100 -0.058 0.000 1.141 131 T CB -0.199 68.621 68.868 -0.080 0.000 0.868 131 T HN 0.112 nan 8.240 nan 0.000 0.444 132 L N 0.282 121.454 121.223 -0.084 0.000 2.056 132 L HA -0.040 4.305 4.340 0.008 0.000 0.207 132 L C 2.377 179.205 176.870 -0.070 0.000 1.078 132 L CA 0.639 55.436 54.840 -0.071 0.000 0.749 132 L CB -0.487 41.534 42.059 -0.064 0.000 0.901 132 L HN 0.187 nan 8.230 nan 0.000 0.433 133 L N -0.115 121.052 121.223 -0.094 0.000 2.042 133 L HA -0.232 4.113 4.340 0.008 0.000 0.210 133 L C 2.874 179.706 176.870 -0.064 0.000 1.076 133 L CA 2.218 56.989 54.840 -0.115 0.000 0.749 133 L CB -0.728 41.229 42.059 -0.170 0.000 0.893 133 L HN 0.432 nan 8.230 nan 0.000 0.432 134 S N -1.608 114.065 115.700 -0.045 0.000 2.423 134 S HA -0.218 4.257 4.470 0.008 0.000 0.231 134 S C 1.653 176.238 174.600 -0.025 0.000 1.014 134 S CA 0.966 59.150 58.200 -0.026 0.000 0.965 134 S CB -0.560 62.631 63.200 -0.014 0.000 0.785 134 S HN 0.670 nan 8.310 nan 0.000 0.495 135 Q N 1.098 120.880 119.800 -0.030 0.000 2.444 135 Q HA 0.216 4.561 4.340 0.008 0.000 0.206 135 Q C 0.298 176.287 176.000 -0.019 0.000 0.948 135 Q CA 0.137 55.925 55.803 -0.024 0.000 0.946 135 Q CB -0.181 28.541 28.738 -0.027 0.000 1.027 135 Q HN 0.668 nan 8.270 nan 0.000 0.513 136 N N 1.100 119.787 118.700 -0.022 0.000 2.564 136 N HA 0.047 4.792 4.740 0.008 0.000 0.248 136 N C -0.798 174.703 175.510 -0.015 0.000 0.986 136 N CA -0.030 53.012 53.050 -0.013 0.000 0.921 136 N CB 0.417 38.899 38.487 -0.009 0.000 1.136 136 N HN 0.052 nan 8.380 nan 0.000 0.509 137 Q N 1.938 121.732 119.800 -0.010 0.000 2.437 137 Q HA -0.225 4.120 4.340 0.008 0.000 0.274 137 Q C 0.720 176.708 176.000 -0.020 0.000 1.165 137 Q CA 0.780 56.575 55.803 -0.013 0.000 0.925 137 Q CB -1.520 27.209 28.738 -0.014 0.000 1.327 137 Q HN 1.042 nan 8.270 nan 0.000 0.505 138 G N -1.649 107.140 108.800 -0.018 0.000 2.179 138 G HA2 -0.163 3.802 3.960 0.008 0.000 0.257 138 G HA3 -0.163 3.802 3.960 0.008 0.000 0.257 138 G C 0.698 175.584 174.900 -0.022 0.000 1.010 138 G CA 0.672 45.761 45.100 -0.018 0.000 0.736 138 G HN 1.580 nan 8.290 nan 0.000 0.513 139 G N -1.065 107.717 108.800 -0.031 0.000 2.160 139 G HA2 -0.289 3.676 3.960 0.008 0.000 0.251 139 G HA3 -0.289 3.676 3.960 0.008 0.000 0.251 139 G C 1.033 175.913 174.900 -0.034 0.000 1.008 139 G CA 1.251 46.329 45.100 -0.036 0.000 0.724 139 G HN 0.798 nan 8.290 nan 0.000 0.514 140 K N -0.169 120.201 120.400 -0.050 0.000 2.400 140 K HA 0.104 4.429 4.320 0.008 0.000 0.194 140 K C 2.024 178.536 176.600 -0.147 0.000 1.033 140 K CA 1.484 57.728 56.287 -0.072 0.000 1.021 140 K CB 0.236 32.701 32.500 -0.058 0.000 0.808 140 K HN 0.748 nan 8.250 nan 0.000 0.505 141 T N -2.369 112.077 114.554 -0.179 0.000 1.594 141 T HA 0.366 4.721 4.350 0.008 0.000 0.179 141 T C 0.425 174.800 174.700 -0.543 0.000 0.686 141 T CA -0.465 61.386 62.100 -0.414 0.000 1.183 141 T CB -0.071 68.656 68.868 -0.236 0.000 3.378 141 T HN -0.147 nan 8.240 nan 0.000 0.412 142 F N -0.380 119.606 119.950 0.059 0.000 2.535 142 F HA 0.643 5.175 4.527 0.008 0.000 0.367 142 F C 1.487 177.314 175.800 0.045 0.000 1.096 142 F CA -1.456 56.606 58.000 0.104 0.000 1.088 142 F CB 0.357 39.365 39.000 0.014 0.000 1.387 142 F HN 0.240 nan 8.300 nan 0.000 0.494 143 I N 0.342 121.049 120.570 0.228 0.000 2.394 143 I HA -0.018 4.157 4.170 0.008 0.000 0.251 143 I C 0.029 176.148 176.117 0.004 0.000 1.136 143 I CA 1.321 62.614 61.300 -0.011 0.000 1.425 143 I CB -0.000 37.951 38.000 -0.082 0.000 1.079 143 I HN 0.078 nan 8.210 nan 0.000 0.425 144 V N 0.849 120.789 119.914 0.043 0.000 2.623 144 V HA 0.714 4.839 4.120 0.008 0.000 0.304 144 V C 0.384 176.516 176.094 0.064 0.000 1.054 144 V CA -0.402 61.911 62.300 0.023 0.000 0.882 144 V CB 0.559 32.369 31.823 -0.021 0.000 1.002 144 V HN 0.587 nan 8.190 nan 0.000 0.424 145 G N 5.036 113.872 108.800 0.061 0.000 2.601 145 G HA2 -0.214 3.751 3.960 0.008 0.000 0.261 145 G HA3 -0.214 3.751 3.960 0.008 0.000 0.261 145 G C -0.069 174.920 174.900 0.147 0.000 1.289 145 G CA 0.563 45.710 45.100 0.078 0.000 0.920 145 G HN 1.211 nan 8.290 nan 0.000 0.571 146 D N -0.236 120.260 120.400 0.159 0.000 2.538 146 D HA 0.354 4.999 4.640 0.008 0.000 0.231 146 D C 0.731 177.237 176.300 0.344 0.000 1.229 146 D CA 0.604 54.758 54.000 0.256 0.000 0.828 146 D CB 0.121 41.005 40.800 0.140 0.000 1.035 146 D HN 0.971 nan 8.370 nan 0.000 0.495 147 Q N -0.537 119.356 119.800 0.155 0.000 2.397 147 Q HA 0.438 4.783 4.340 0.008 0.000 0.275 147 Q C -0.785 174.790 176.000 -0.708 0.000 1.090 147 Q CA -1.131 54.551 55.803 -0.203 0.000 0.809 147 Q CB 2.056 30.731 28.738 -0.104 0.000 1.362 147 Q HN 0.143 nan 8.270 nan 0.000 0.431 148 I N 1.360 121.160 120.570 -1.284 0.000 2.779 148 I HA 0.467 4.642 4.170 0.008 0.000 0.285 148 I C -0.626 175.202 176.117 -0.482 0.000 1.134 148 I CA 0.029 60.621 61.300 -1.180 0.000 1.398 148 I CB 0.866 38.236 38.000 -1.049 0.000 1.404 148 I HN 0.912 nan 8.210 nan 0.000 0.587 149 A N 5.172 127.766 122.820 -0.376 0.000 2.485 149 A HA 0.425 4.750 4.320 0.008 0.000 0.292 149 A C 0.179 177.650 177.584 -0.188 0.000 1.147 149 A CA -0.619 51.273 52.037 -0.241 0.000 0.750 149 A CB 0.651 19.455 19.000 -0.327 0.000 1.331 149 A HN 0.805 nan 8.150 nan 0.000 0.419 150 F N -0.746 119.135 119.950 -0.114 0.000 2.202 150 F HA 0.027 4.559 4.527 0.008 0.000 0.301 150 F C 1.986 177.759 175.800 -0.046 0.000 1.082 150 F CA 1.675 59.658 58.000 -0.029 0.000 1.313 150 F CB -0.863 38.025 39.000 -0.188 0.000 1.024 150 F HN 0.418 nan 8.300 nan 0.000 0.495 151 A N 0.905 123.159 122.820 -0.943 0.000 1.940 151 A HA -0.199 4.126 4.320 0.008 0.000 0.219 151 A C 2.048 179.469 177.584 -0.272 0.000 1.176 151 A CA 1.919 53.588 52.037 -0.612 0.000 0.631 151 A CB -1.078 17.502 19.000 -0.700 0.000 0.814 151 A HN 0.537 nan 8.150 nan 0.000 0.446 152 D N -1.118 119.115 120.400 -0.278 0.000 2.104 152 D HA -0.190 4.455 4.640 0.008 0.000 0.194 152 D C 1.688 177.844 176.300 -0.240 0.000 0.994 152 D CA 1.707 55.584 54.000 -0.204 0.000 0.830 152 D CB -0.294 40.313 40.800 -0.321 0.000 0.959 152 D HN 0.634 nan 8.370 nan 0.000 0.452 153 Y N 1.245 121.497 120.300 -0.080 0.000 2.224 153 Y HA -0.115 4.440 4.550 0.008 0.000 0.289 153 Y C 2.222 178.084 175.900 -0.064 0.000 1.146 153 Y CA 0.817 58.870 58.100 -0.078 0.000 1.182 153 Y CB -0.740 37.661 38.460 -0.097 0.000 0.983 153 Y HN 0.027 nan 8.280 nan 0.000 0.524 154 N N -0.074 118.669 118.700 0.071 0.000 2.106 154 N HA -0.190 4.555 4.740 0.008 0.000 0.188 154 N C 1.872 177.351 175.510 -0.051 0.000 1.029 154 N CA 0.814 53.874 53.050 0.017 0.000 0.848 154 N CB -0.182 38.316 38.487 0.017 0.000 1.007 154 N HN 0.190 nan 8.380 nan 0.000 0.423 155 L N 1.192 122.353 121.223 -0.104 0.000 2.046 155 L HA -0.081 4.264 4.340 0.008 0.000 0.208 155 L C 2.075 178.894 176.870 -0.084 0.000 1.077 155 L CA 1.223 55.950 54.840 -0.189 0.000 0.747 155 L CB -0.879 41.055 42.059 -0.208 0.000 0.896 155 L HN 0.257 nan 8.230 nan 0.000 0.432 156 L N -0.121 121.096 121.223 -0.010 0.000 2.012 156 L HA -0.244 4.101 4.340 0.008 0.000 0.210 156 L C 2.207 179.080 176.870 0.006 0.000 1.073 156 L CA 2.382 57.218 54.840 -0.007 0.000 0.748 156 L CB -1.013 41.008 42.059 -0.064 0.000 0.891 156 L HN 0.529 nan 8.230 nan 0.000 0.431 157 D N -1.047 119.367 120.400 0.023 0.000 2.104 157 D HA -0.259 4.386 4.640 0.008 0.000 0.194 157 D C 2.171 178.476 176.300 0.009 0.000 0.994 157 D CA 1.598 55.626 54.000 0.047 0.000 0.830 157 D CB -0.229 40.610 40.800 0.064 0.000 0.959 157 D HN 0.296 nan 8.370 nan 0.000 0.452 158 L N 0.093 121.296 121.223 -0.032 0.000 2.042 158 L HA -0.103 4.242 4.340 0.008 0.000 0.210 158 L C 2.128 179.016 176.870 0.030 0.000 1.076 158 L CA 1.527 56.344 54.840 -0.039 0.000 0.749 158 L CB -0.426 41.555 42.059 -0.130 0.000 0.893 158 L HN 0.224 nan 8.230 nan 0.000 0.432 159 L N -1.644 119.561 121.223 -0.029 0.000 2.072 159 L HA -0.197 4.148 4.340 0.008 0.000 0.205 159 L C 2.485 179.399 176.870 0.072 0.000 1.079 159 L CA 1.064 55.907 54.840 0.006 0.000 0.752 159 L CB -0.571 41.483 42.059 -0.008 0.000 0.906 159 L HN 0.273 nan 8.230 nan 0.000 0.436 160 L N 0.303 121.560 121.223 0.056 0.000 2.046 160 L HA -0.222 4.123 4.340 0.008 0.000 0.208 160 L C 2.573 179.479 176.870 0.059 0.000 1.077 160 L CA 1.488 56.370 54.840 0.070 0.000 0.747 160 L CB -0.506 41.605 42.059 0.088 0.000 0.896 160 L HN 0.358 nan 8.230 nan 0.000 0.432 161 I N -3.652 116.924 120.570 0.009 0.000 2.546 161 I HA -0.214 3.961 4.170 0.008 0.000 0.255 161 I C 2.143 178.185 176.117 -0.126 0.000 1.163 161 I CA 1.356 62.603 61.300 -0.089 0.000 1.457 161 I CB -0.603 37.233 38.000 -0.274 0.000 1.092 161 I HN 0.174 nan 8.210 nan 0.000 0.434 162 H N 1.262 120.296 119.070 -0.061 0.000 2.462 162 H HA 0.042 4.601 4.556 0.004 0.000 0.292 162 H C 2.093 177.471 175.328 0.084 0.000 1.049 162 H CA 1.133 57.206 56.048 0.041 0.000 1.334 162 H CB 0.074 29.870 29.762 0.056 0.000 1.404 162 H HN 0.344 nan 8.280 nan 0.000 0.544 163 E N 0.132 120.423 120.200 0.152 0.000 2.150 163 E HA -0.102 4.253 4.350 0.008 0.000 0.193 163 E C 2.206 178.863 176.600 0.095 0.000 0.985 163 E CA 0.642 57.115 56.400 0.121 0.000 0.814 163 E CB 0.060 29.819 29.700 0.098 0.000 0.752 163 E HN 0.299 nan 8.360 nan 0.000 0.466 164 V N 1.206 121.165 119.914 0.075 0.000 2.323 164 V HA -0.207 3.918 4.120 0.008 0.000 0.244 164 V C 2.423 178.562 176.094 0.076 0.000 1.041 164 V CA 1.151 63.488 62.300 0.062 0.000 1.025 164 V CB -0.393 31.456 31.823 0.044 0.000 0.656 164 V HN 0.175 nan 8.190 nan 0.000 0.451 165 L N 0.440 121.713 121.223 0.084 0.000 2.093 165 L HA 0.157 4.502 4.340 0.008 0.000 0.208 165 L C 1.137 178.078 176.870 0.119 0.000 1.085 165 L CA 2.028 56.934 54.840 0.110 0.000 0.755 165 L CB -0.295 41.826 42.059 0.104 0.000 0.904 165 L HN 0.251 nan 8.230 nan 0.000 0.435 166 A N -0.643 122.259 122.820 0.135 0.000 3.007 166 A HA 0.573 4.898 4.320 0.008 0.000 0.314 166 A C -2.584 175.073 177.584 0.122 0.000 1.153 166 A CA -1.015 51.104 52.037 0.136 0.000 0.780 166 A CB -0.188 18.921 19.000 0.183 0.000 1.258 166 A HN 0.049 nan 8.150 nan 0.000 0.460 167 P HA 0.213 nan 4.420 nan 0.000 0.263 167 P C 1.280 178.629 177.300 0.082 0.000 1.175 167 P CA 2.493 65.642 63.100 0.081 0.000 0.761 167 P CB 0.670 32.407 31.700 0.062 0.000 0.794 168 G N 2.416 111.266 108.800 0.083 0.000 2.179 168 G HA2 -0.381 3.584 3.960 0.008 0.000 0.260 168 G HA3 -0.381 3.584 3.960 0.008 0.000 0.260 168 G C 1.177 176.138 174.900 0.102 0.000 0.977 168 G CA 0.226 45.373 45.100 0.078 0.000 0.641 168 G HN 0.715 nan 8.290 nan 0.000 0.533 169 C N -0.924 118.457 119.300 0.135 0.000 2.409 169 C HA 0.361 4.826 4.460 0.008 0.000 0.288 169 C C 2.274 177.415 174.990 0.252 0.000 1.395 169 C CA 1.154 60.281 59.018 0.183 0.000 1.792 169 C CB -0.943 26.922 27.740 0.209 0.000 1.847 169 C HN 0.292 nan 8.230 nan 0.000 0.534 170 L N 0.882 122.235 121.223 0.215 0.000 2.585 170 L HA 0.195 4.540 4.340 0.008 0.000 0.226 170 L C 1.853 178.840 176.870 0.194 0.000 1.113 170 L CA 1.111 56.117 54.840 0.277 0.000 0.876 170 L CB -0.731 41.441 42.059 0.187 0.000 1.072 170 L HN 0.192 nan 8.230 nan 0.000 0.468 171 D N 0.421 120.882 120.400 0.102 0.000 2.221 171 D HA -0.129 4.516 4.640 0.008 0.000 0.204 171 D C 1.967 178.239 176.300 -0.046 0.000 0.982 171 D CA 1.334 55.353 54.000 0.032 0.000 0.857 171 D CB 0.224 41.033 40.800 0.016 0.000 0.934 171 D HN 0.317 nan 8.370 nan 0.000 0.475 172 A N -0.622 122.107 122.820 -0.151 0.000 2.251 172 A HA 0.119 4.444 4.320 0.008 0.000 0.209 172 A C 0.072 177.238 177.584 -0.697 0.000 1.187 172 A CA -0.105 51.666 52.037 -0.442 0.000 0.823 172 A CB -0.116 18.514 19.000 -0.617 0.000 0.846 172 A HN 0.030 nan 8.150 nan 0.000 0.486 173 F N 0.149 120.107 119.950 0.014 0.000 2.564 173 F HA 0.325 4.853 4.527 0.002 0.000 0.368 173 F C -1.659 174.148 175.800 0.013 0.000 1.127 173 F CA -2.348 55.658 58.000 0.011 0.000 1.170 173 F CB 1.542 40.551 39.000 0.016 0.000 1.397 173 F HN 0.005 nan 8.300 nan 0.000 0.493 174 P HA -0.199 nan 4.420 nan 0.000 0.216 174 P C 1.590 178.942 177.300 0.087 0.000 1.150 174 P CA 1.277 64.423 63.100 0.077 0.000 0.837 174 P CB 0.673 32.394 31.700 0.035 0.000 0.786 175 L N -0.931 120.349 121.223 0.096 0.000 2.044 175 L HA -0.041 4.304 4.340 0.008 0.000 0.205 175 L C 2.867 179.785 176.870 0.081 0.000 1.075 175 L CA 1.426 56.305 54.840 0.065 0.000 0.747 175 L CB -1.846 40.231 42.059 0.030 0.000 0.903 175 L HN -0.108 nan 8.230 nan 0.000 0.435 176 L N -1.430 119.848 121.223 0.092 0.000 2.046 176 L HA -0.212 4.133 4.340 0.008 0.000 0.208 176 L C 2.527 179.494 176.870 0.162 0.000 1.077 176 L CA 1.116 56.008 54.840 0.087 0.000 0.747 176 L CB -0.602 41.478 42.059 0.036 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.432 177 S N 0.094 115.882 115.700 0.146 0.000 2.359 177 S HA -0.210 4.265 4.470 0.008 0.000 0.224 177 S C 2.189 176.845 174.600 0.094 0.000 1.035 177 S CA 1.361 59.630 58.200 0.116 0.000 1.018 177 S CB -0.377 62.882 63.200 0.100 0.000 0.876 177 S HN 0.511 nan 8.310 nan 0.000 0.448 178 A N 0.466 123.340 122.820 0.090 0.000 1.933 178 A HA -0.104 4.221 4.320 0.008 0.000 0.218 178 A C 1.957 179.585 177.584 0.073 0.000 1.175 178 A CA 1.555 53.629 52.037 0.061 0.000 0.628 178 A CB -0.952 18.076 19.000 0.046 0.000 0.814 178 A HN 0.585 nan 8.150 nan 0.000 0.444 179 Y N 0.678 120.956 120.300 -0.036 0.000 2.128 179 Y HA -0.206 4.349 4.550 0.008 0.000 0.284 179 Y C 2.308 178.178 175.900 -0.050 0.000 1.154 179 Y CA 2.055 60.119 58.100 -0.060 0.000 1.149 179 Y CB -0.404 38.021 38.460 -0.057 0.000 0.976 179 Y HN 0.063 nan 8.280 nan 0.000 0.505 180 V N 0.157 120.095 119.914 0.040 0.000 2.343 180 V HA -0.271 3.854 4.120 0.008 0.000 0.247 180 V C 2.598 178.641 176.094 -0.084 0.000 1.051 180 V CA 1.970 64.234 62.300 -0.060 0.000 1.036 180 V CB -1.541 30.304 31.823 0.038 0.000 0.654 180 V HN 0.642 nan 8.190 nan 0.000 0.451 181 G N -0.627 108.151 108.800 -0.037 0.000 2.421 181 G HA2 -0.278 3.687 3.960 0.008 0.000 0.216 181 G HA3 -0.278 3.687 3.960 0.008 0.000 0.216 181 G C 1.720 176.581 174.900 -0.066 0.000 1.171 181 G CA 0.902 45.981 45.100 -0.035 0.000 0.775 181 G HN 0.412 nan 8.290 nan 0.000 0.543 182 R N -0.569 119.875 120.500 -0.093 0.000 2.070 182 R HA -0.018 4.327 4.340 0.008 0.000 0.233 182 R C 2.482 178.697 176.300 -0.142 0.000 1.137 182 R CA 1.202 57.233 56.100 -0.116 0.000 0.945 182 R CB -0.370 29.845 30.300 -0.143 0.000 0.845 182 R HN 0.301 nan 8.270 nan 0.000 0.430 183 L N 0.461 121.542 121.223 -0.237 0.000 2.141 183 L HA -0.050 4.295 4.340 0.008 0.000 0.209 183 L C 2.334 179.135 176.870 -0.116 0.000 1.094 183 L CA 1.468 56.179 54.840 -0.214 0.000 0.763 183 L CB -0.468 41.346 42.059 -0.409 0.000 0.908 183 L HN 0.099 nan 8.230 nan 0.000 0.437 184 S N -0.864 114.772 115.700 -0.105 0.000 2.447 184 S HA -0.048 4.427 4.470 0.008 0.000 0.233 184 S C 1.978 176.561 174.600 -0.028 0.000 1.006 184 S CA 0.883 59.050 58.200 -0.054 0.000 0.957 184 S CB -0.171 63.003 63.200 -0.043 0.000 0.773 184 S HN 0.481 nan 8.310 nan 0.000 0.507 185 A N 1.060 123.860 122.820 -0.033 0.000 2.178 185 A HA 0.174 4.499 4.320 0.008 0.000 0.211 185 A C 0.865 178.449 177.584 0.000 0.000 1.157 185 A CA -0.103 51.926 52.037 -0.015 0.000 0.780 185 A CB -0.075 18.913 19.000 -0.020 0.000 0.828 185 A HN 0.341 nan 8.150 nan 0.000 0.476 186 R N 0.599 121.102 120.500 0.005 0.000 2.480 186 R HA 0.095 4.440 4.340 0.008 0.000 0.303 186 R C -1.756 174.567 176.300 0.037 0.000 0.985 186 R CA -1.060 55.058 56.100 0.030 0.000 1.051 186 R CB -0.012 30.318 30.300 0.049 0.000 0.935 186 R HN 0.159 nan 8.270 nan 0.000 0.410 187 P HA -0.326 nan 4.420 nan 0.000 0.216 187 P C 0.521 177.852 177.300 0.051 0.000 1.151 187 P CA 1.720 64.843 63.100 0.039 0.000 0.953 187 P CB 0.178 31.899 31.700 0.036 0.000 0.789 188 K N -1.038 119.397 120.400 0.058 0.000 2.057 188 K HA -0.112 4.213 4.320 0.008 0.000 0.207 188 K C 2.249 178.910 176.600 0.100 0.000 1.049 188 K CA 1.082 57.412 56.287 0.072 0.000 0.931 188 K CB -0.801 31.733 32.500 0.056 0.000 0.714 188 K HN 0.142 nan 8.250 nan 0.000 0.440 189 L N 1.385 122.661 121.223 0.088 0.000 2.056 189 L HA -0.213 4.132 4.340 0.008 0.000 0.207 189 L C 2.641 179.570 176.870 0.098 0.000 1.078 189 L CA 1.382 56.286 54.840 0.106 0.000 0.749 189 L CB -0.213 41.900 42.059 0.090 0.000 0.901 189 L HN 0.182 nan 8.230 nan 0.000 0.433 190 K N -0.148 120.287 120.400 0.058 0.000 2.063 190 K HA -0.213 4.112 4.320 0.008 0.000 0.208 190 K C 1.986 178.608 176.600 0.037 0.000 1.048 190 K CA 1.439 57.744 56.287 0.030 0.000 0.928 190 K CB -0.104 32.410 32.500 0.022 0.000 0.713 190 K HN 0.344 nan 8.250 nan 0.000 0.442 191 A N 0.726 123.586 122.820 0.067 0.000 1.877 191 A HA -0.168 4.157 4.320 0.008 0.000 0.216 191 A C 2.021 179.659 177.584 0.089 0.000 1.186 191 A CA 1.436 53.515 52.037 0.070 0.000 0.620 191 A CB -0.864 18.186 19.000 0.083 0.000 0.822 191 A HN 0.531 nan 8.150 nan 0.000 0.443 192 F N 0.570 120.516 119.950 -0.007 0.000 2.134 192 F HA -0.096 4.436 4.527 0.008 0.000 0.299 192 F C 1.817 177.575 175.800 -0.070 0.000 1.097 192 F CA 1.570 59.568 58.000 -0.004 0.000 1.264 192 F CB -0.260 38.744 39.000 0.007 0.000 1.001 192 F HN 0.121 nan 8.300 nan 0.000 0.479 193 L N -0.293 120.804 121.223 -0.210 0.000 2.362 193 L HA -0.104 4.241 4.340 0.008 0.000 0.219 193 L C 2.204 178.981 176.870 -0.155 0.000 1.134 193 L CA 0.891 55.462 54.840 -0.449 0.000 0.807 193 L CB -0.798 41.087 42.059 -0.290 0.000 0.927 193 L HN 0.275 nan 8.230 nan 0.000 0.447 194 A N -0.982 121.787 122.820 -0.085 0.000 2.348 194 A HA 0.144 4.469 4.320 0.008 0.000 0.224 194 A C 1.105 178.675 177.584 -0.023 0.000 1.227 194 A CA 0.068 52.095 52.037 -0.017 0.000 0.885 194 A CB -0.031 18.966 19.000 -0.004 0.000 0.933 194 A HN 0.343 nan 8.150 nan 0.000 0.506 195 S N -0.573 115.081 115.700 -0.077 0.000 2.610 195 S HA 0.441 4.916 4.470 0.008 0.000 0.273 195 S C -1.894 172.675 174.600 -0.052 0.000 1.274 195 S CA -1.066 57.093 58.200 -0.067 0.000 1.023 195 S CB 1.195 64.341 63.200 -0.090 0.000 0.962 195 S HN -0.002 nan 8.310 nan 0.000 0.523 196 P HA -0.159 nan 4.420 nan 0.000 0.216 196 P C 1.415 178.697 177.300 -0.030 0.000 1.150 196 P CA 1.390 64.476 63.100 -0.024 0.000 0.843 196 P CB 0.012 31.703 31.700 -0.014 0.000 0.787 197 E N -1.892 118.291 120.200 -0.029 0.000 2.171 197 E HA -0.264 4.091 4.350 0.008 0.000 0.197 197 E C 1.718 178.317 176.600 -0.000 0.000 0.997 197 E CA 1.157 57.560 56.400 0.005 0.000 0.810 197 E CB -0.350 29.373 29.700 0.040 0.000 0.738 197 E HN 0.275 nan 8.360 nan 0.000 0.467 198 Y N -0.516 119.625 120.300 -0.264 0.000 2.351 198 Y HA 0.037 4.591 4.550 0.008 0.000 0.291 198 Y C 2.038 177.864 175.900 -0.123 0.000 1.153 198 Y CA 0.816 58.754 58.100 -0.269 0.000 1.193 198 Y CB -0.225 37.866 38.460 -0.614 0.000 1.187 198 Y HN -0.136 nan 8.280 nan 0.000 0.524 199 V N 1.675 121.537 119.914 -0.088 0.000 2.392 199 V HA -0.308 3.817 4.120 0.008 0.000 0.249 199 V C 1.317 177.332 176.094 -0.132 0.000 1.059 199 V CA 2.233 64.467 62.300 -0.110 0.000 1.051 199 V CB -0.676 31.151 31.823 0.006 0.000 0.658 199 V HN 0.470 nan 8.190 nan 0.000 0.455 200 N N -0.138 118.507 118.700 -0.091 0.000 2.449 200 N HA 0.105 4.850 4.740 0.008 0.000 0.191 200 N C -0.025 175.443 175.510 -0.071 0.000 1.161 200 N CA 0.178 53.188 53.050 -0.067 0.000 0.863 200 N CB 0.102 38.567 38.487 -0.036 0.000 0.980 200 N HN 0.291 nan 8.380 nan 0.000 0.458 201 L N 2.389 123.545 121.223 -0.111 0.000 2.307 201 L HA 0.407 4.752 4.340 0.008 0.000 0.282 201 L C -1.961 174.842 176.870 -0.111 0.000 1.051 201 L CA -2.073 52.717 54.840 -0.083 0.000 0.804 201 L CB 1.254 43.274 42.059 -0.064 0.000 1.197 201 L HN -0.045 nan 8.230 nan 0.000 0.431 202 P HA 0.185 nan 4.420 nan 0.000 0.274 202 P C 0.949 178.215 177.300 -0.058 0.000 1.237 202 P CA -0.214 62.843 63.100 -0.072 0.000 0.793 202 P CB 1.215 32.879 31.700 -0.060 0.000 0.977 203 I N 0.768 121.304 120.570 -0.057 0.000 2.202 203 I HA -0.185 3.990 4.170 0.008 0.000 0.242 203 I C 0.902 177.045 176.117 0.044 0.000 1.091 203 I CA 1.510 62.805 61.300 -0.009 0.000 1.368 203 I CB -0.377 37.625 38.000 0.004 0.000 1.058 203 I HN 0.441 nan 8.210 nan 0.000 0.410 204 N N -0.703 117.988 118.700 -0.016 0.000 2.453 204 N HA 0.348 5.093 4.740 0.008 0.000 0.290 204 N C 0.644 176.135 175.510 -0.032 0.000 1.250 204 N CA -0.148 52.892 53.050 -0.015 0.000 0.815 204 N CB 1.335 39.676 38.487 -0.243 0.000 1.381 204 N HN -0.037 nan 8.380 nan 0.000 0.510 205 G N -0.401 108.439 108.800 0.066 0.000 2.712 205 G HA2 -0.160 3.805 3.960 0.008 0.000 0.212 205 G HA3 -0.160 3.805 3.960 0.008 0.000 0.212 205 G C 0.662 175.546 174.900 -0.028 0.000 1.142 205 G CA 0.319 45.418 45.100 -0.002 0.000 0.789 205 G HN 0.696 nan 8.290 nan 0.000 0.535 206 N N -0.371 118.283 118.700 -0.077 0.000 2.230 206 N HA 0.200 4.945 4.740 0.008 0.000 0.202 206 N C 1.403 176.802 175.510 -0.186 0.000 1.119 206 N CA 0.292 53.270 53.050 -0.120 0.000 0.851 206 N CB -0.005 38.396 38.487 -0.143 0.000 0.990 206 N HN 0.305 nan 8.380 nan 0.000 0.497 207 G N 0.049 108.735 108.800 -0.190 0.000 2.148 207 G HA2 -0.305 3.660 3.960 0.008 0.000 0.254 207 G HA3 -0.305 3.660 3.960 0.008 0.000 0.254 207 G C -0.342 174.400 174.900 -0.264 0.000 0.981 207 G CA 0.377 45.367 45.100 -0.183 0.000 0.670 207 G HN 0.496 nan 8.290 nan 0.000 0.528 208 K N 0.221 120.376 120.400 -0.408 0.000 2.156 208 K HA 0.690 5.015 4.320 0.008 0.000 0.250 208 K C 0.429 176.715 176.600 -0.522 0.000 0.955 208 K CA -0.374 55.534 56.287 -0.632 0.000 0.855 208 K CB 1.401 33.269 32.500 -1.053 0.000 1.101 208 K HN 0.653 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.538 119.800 -0.436 0.000 2.315 209 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 209 Q CA 0.000 55.705 55.803 -0.163 0.000 1.022 209 Q CB 0.000 28.689 28.738 -0.082 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481